CAS RN: 59490-33-4
CAS Name: (2S)-2-[[(4-chlorophenyl)-oxomethyl]amino]-3-phenylpropanoate
OPENEYE Name: (2S)-2-[(4-chlorobenzoyl)amino]-3-phenyl-propanoate
IUPAC Name: (2S)-2-[(4-chlorobenzoyl)amino]-3-phenylpropanoate
SYSTEMATIC NAME: (2S)-2-[(4-chlorophenyl)carbonylamino]-3-phenyl-propanoate
MOLECULAR FORMULA: C16H13ClNO3-
MOLECULAR WEIGHT: 302.73232
SMILES: C1=CC=C(C=C1)C[C@@H](C(=O)[O-])NC(=O)C2=CC=C(C=C2)Cl
Structure:
CAS RN: 144603-83-8
CAS Name: (3R)-3-chloro-3-fluoro-1H-quinoline-2,4-dione
OPENEYE Name: (3R)-3-chloro-3-fluoro-1H-quinoline-2,4-dione
IUPAC Name: (3R)-3-chloro-3-fluoro-1H-quinoline-2,4-dione
SYSTEMATIC NAME: (3R)-3-chloranyl-3-fluoranyl-1H-quinoline-2,4-dione
MOLECULAR FORMULA: C9H5ClFNO2
MOLECULAR WEIGHT: 213.592903
SMILES: C1=CC=C2C(=C1)C(=O)[C@@](C(=O)N2)(F)Cl
Structure:
CAS RN: 144603-83-8
CAS Name: (3S)-3-chloro-3-fluoro-1H-quinoline-2,4-dione
OPENEYE Name: (3S)-3-chloro-3-fluoro-1H-quinoline-2,4-dione
IUPAC Name: (3S)-3-chloro-3-fluoro-1H-quinoline-2,4-dione
SYSTEMATIC NAME: (3S)-3-chloranyl-3-fluoranyl-1H-quinoline-2,4-dione
MOLECULAR FORMULA: C9H5ClFNO2
MOLECULAR WEIGHT: 213.592903
SMILES: C1=CC=C2C(=C1)C(=O)[C@](C(=O)N2)(F)Cl
Structure:
CAS RN: 4790-79-8
CAS Name: 7-methoxy-2-benzofurancarboxylate
OPENEYE Name: 7-methoxybenzofuran-2-carboxylate
IUPAC Name: 7-methoxy-1-benzofuran-2-carboxylate
SYSTEMATIC NAME: 7-methoxy-1-benzofuran-2-carboxylate
MOLECULAR FORMULA: C10H7O4-
MOLECULAR WEIGHT: 191.16018
SMILES: COC1=CC=CC2=C1OC(=C2)C(=O)[O-]
Structure:
CAS RN: 709-19-3
CAS Name: 2-methyl-3H-benzimidazole-5-carboxylate
OPENEYE Name: 2-methyl-3H-benzimidazole-5-carboxylate
IUPAC Name: 2-methyl-3H-benzimidazole-5-carboxylate
SYSTEMATIC NAME: 2-methyl-3H-benzimidazole-5-carboxylate
MOLECULAR FORMULA: C9H7N2O2-
MOLECULAR WEIGHT: 175.16408
SMILES: CC1=NC2=C(N1)C=C(C=C2)C(=O)[O-]
Structure:
CAS RN: 70849-60-4
CAS Name: 1-(2-methylphenyl)piperazin-4-ium
OPENEYE Name: 1-(o-tolyl)piperazin-4-ium
IUPAC Name: 1-(2-methylphenyl)piperazin-4-ium
SYSTEMATIC NAME: 1-(2-methylphenyl)piperazin-4-ium
MOLECULAR FORMULA: C11H17N2+
MOLECULAR WEIGHT: 177.26608
SMILES: CC1=CC=CC=C1N2CC[NH2+]CC2
Structure:
CAS RN: 76835-20-6
CAS Name: 1-(5-chloro-2-methylphenyl)piperazin-4-ium
OPENEYE Name: 1-(5-chloro-2-methyl-phenyl)piperazin-4-ium
IUPAC Name: 1-(5-chloro-2-methylphenyl)piperazin-4-ium
SYSTEMATIC NAME: 1-(5-chloranyl-2-methyl-phenyl)piperazin-4-ium
MOLECULAR FORMULA: C11H16ClN2+
MOLECULAR WEIGHT: 211.71114
SMILES: CC1=C(C=C(C=C1)Cl)N2CC[NH2+]CC2
Structure:
CAS RN: 13078-13-2
CAS Name: 1-(3-methylphenyl)piperazin-4-ium
OPENEYE Name: 1-(m-tolyl)piperazin-4-ium
IUPAC Name: 1-(3-methylphenyl)piperazin-4-ium
SYSTEMATIC NAME: 1-(3-methylphenyl)piperazin-4-ium
MOLECULAR FORMULA: C11H17N2+
MOLECULAR WEIGHT: 177.26608
SMILES: CC1=CC(=CC=C1)N2CC[NH2+]CC2
Structure:
CAS RN: 105973-51-1
CAS Name: (3S)-1-(phenylmethyl)-3-piperidin-1-iumol
OPENEYE Name: (3S)-1-benzylpiperidin-1-ium-3-ol
IUPAC Name: (3S)-1-benzylpiperidin-1-ium-3-ol
SYSTEMATIC NAME: (3S)-1-(phenylmethyl)piperidin-1-ium-3-ol
MOLECULAR FORMULA: C12H18NO+
MOLECULAR WEIGHT: 192.27742
SMILES: C1C[C@@H](C[NH+](C1)CC2=CC=CC=C2)O
Structure:
CAS RN: 105973-51-1
CAS Name: (3R)-1-(phenylmethyl)-3-piperidin-1-iumol
OPENEYE Name: (3R)-1-benzylpiperidin-1-ium-3-ol
IUPAC Name: (3R)-1-benzylpiperidin-1-ium-3-ol
SYSTEMATIC NAME: (3R)-1-(phenylmethyl)piperidin-1-ium-3-ol
MOLECULAR FORMULA: C12H18NO+
MOLECULAR WEIGHT: 192.27742
SMILES: C1C[C@H](C[NH+](C1)CC2=CC=CC=C2)O
Structure:
CAS RN: 6968-76-9
CAS Name: 1-(3-methoxyphenyl)piperazin-4-ium
OPENEYE Name: 1-(3-methoxyphenyl)piperazin-4-ium
IUPAC Name: 1-(3-methoxyphenyl)piperazin-4-ium
SYSTEMATIC NAME: 1-(3-methoxyphenyl)piperazin-4-ium
MOLECULAR FORMULA: C11H17N2O+
MOLECULAR WEIGHT: 193.26548
SMILES: COC1=CC=CC(=C1)N2CC[NH2+]CC2
Structure:
CAS RN: 38869-37-3
CAS Name: 4-(1-piperazin-4-iumyl)phenol
OPENEYE Name: 4-piperazin-4-ium-1-ylphenol
IUPAC Name: 4-piperazin-4-ium-1-ylphenol
SYSTEMATIC NAME: 4-piperazin-4-ium-1-ylphenol
MOLECULAR FORMULA: C10H15N2O+
MOLECULAR WEIGHT: 179.2389
SMILES: C1CN(CC[NH2+]1)C2=CC=C(C=C2)O
Structure:
CAS RN: 436099-68-2
CAS Name: cyclohexyl-[[2-(hydroxymethyl)phenyl]methyl]ammonium
OPENEYE Name: cyclohexyl-[[2-(hydroxymethyl)phenyl]methyl]ammonium
IUPAC Name: cyclohexyl-[[2-(hydroxymethyl)phenyl]methyl]azanium
SYSTEMATIC NAME: cyclohexyl-[[2-(hydroxymethyl)phenyl]methyl]azanium
MOLECULAR FORMULA: C14H22NO+
MOLECULAR WEIGHT: 220.33058
SMILES: C1CCC(CC1)[NH2+]CC2=CC=CC=C2CO
Structure:
CAS RN: 53921-74-7
CAS Name: 2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
OPENEYE Name: 2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
IUPAC Name: 2-[(1R)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SYSTEMATIC NAME: 2-[(1R)-2-ethanoyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanoate
MOLECULAR FORMULA: C13H14NO3-
MOLECULAR WEIGHT: 232.25516
SMILES: CC(=O)N1CCC2=CC=CC=C2[C@H]1CC(=O)[O-]
Structure:
CAS RN: 53921-74-7
CAS Name: 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
OPENEYE Name: 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
IUPAC Name: 2-[(1S)-2-acetyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SYSTEMATIC NAME: 2-[(1S)-2-ethanoyl-3,4-dihydro-1H-isoquinolin-1-yl]ethanoate
MOLECULAR FORMULA: C13H14NO3-
MOLECULAR WEIGHT: 232.25516
SMILES: CC(=O)N1CCC2=CC=CC=C2[C@@H]1CC(=O)[O-]
Structure:
CAS RN: 22014-01-3
CAS Name: (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-propenoate
OPENEYE Name: (E)-3-(3,5-ditert-butyl-4-hydroxy-phenyl)prop-2-enoate
IUPAC Name: (E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
SYSTEMATIC NAME: (E)-3-(3,5-ditert-butyl-4-oxidanyl-phenyl)prop-2-enoate
MOLECULAR FORMULA: C17H23O3-
MOLECULAR WEIGHT: 275.36272
SMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)/C=C/C(=O)[O-]
Structure:
CAS RN: 6270-74-2
CAS Name: 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
OPENEYE Name: 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
IUPAC Name: 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SYSTEMATIC NAME: 2-[(2S)-3-oxidanylidene-4H-1,4-benzothiazin-2-yl]ethanoate
MOLECULAR FORMULA: C10H8NO3S-
MOLECULAR WEIGHT: 222.24042
SMILES: C1=CC=C2C(=C1)NC(=O)[C@@H](S2)CC(=O)[O-]
Structure:
CAS RN: 64838-55-7
CAS Name: (2S)-1-[(2S)-3-(acetylthio)-2-methyl-1-oxopropyl]-2-pyrrolidinecarboxylate
OPENEYE Name: (2S)-1-[(2S)-3-acetylsulfanyl-2-methyl-propanoyl]pyrrolidine-2-carboxylate
IUPAC Name: (2S)-1-[(2S)-3-acetylsulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylate
SYSTEMATIC NAME: (2S)-1-[(2S)-3-ethanoylsulfanyl-2-methyl-propanoyl]pyrrolidine-2-carboxylate
MOLECULAR FORMULA: C11H16NO4S-
MOLECULAR WEIGHT: 258.31404
SMILES: C[C@H](CSC(=O)C)C(=O)N1CCC[C@H]1C(=O)[O-]
Structure:
CAS RN: 25503-90-6
CAS Name: 1-acetyl-4-piperidinecarboxylate
OPENEYE Name: 1-acetylpiperidine-4-carboxylate
IUPAC Name: 1-acetylpiperidine-4-carboxylate
SYSTEMATIC NAME: 1-ethanoylpiperidine-4-carboxylate
MOLECULAR FORMULA: C8H12NO3-
MOLECULAR WEIGHT: 170.18578
SMILES: CC(=O)N1CCC(CC1)C(=O)[O-]
Structure:
CAS RN: 39079-62-4
CAS Name: 4-oxo-1-benzopyran-3-carboxylate
OPENEYE Name: 4-oxochromene-3-carboxylate
IUPAC Name: 4-oxochromene-3-carboxylate
SYSTEMATIC NAME: 4-oxidanylidenechromene-3-carboxylate
MOLECULAR FORMULA: C10H5O4-
MOLECULAR WEIGHT: 189.1443
SMILES: C1=CC=C2C(=C1)C(=O)C(=CO2)C(=O)[O-]
Structure:
CAS RN: 652-37-9
CAS Name: 2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetate
OPENEYE Name: 2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetate
IUPAC Name: 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
SYSTEMATIC NAME: 2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanoate
MOLECULAR FORMULA: C9H9N4O4-
MOLECULAR WEIGHT: 237.19216
SMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)[O-]
Structure:
CAS RN: 78879-20-6
CAS Name: (3S)-2-[(2-methylpropan-2-yl)oxy-oxomethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
OPENEYE Name: (3S)-2-tert-butoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
IUPAC Name: (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SYSTEMATIC NAME: (3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
MOLECULAR FORMULA: C15H18NO4-
MOLECULAR WEIGHT: 276.30772
SMILES: CC(C)(C)OC(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)[O-]
Structure:
CAS RN: 96594-10-4
CAS Name: [(2S)-1-[(4-methyl-2-oxo-1-benzopyran-7-yl)amino]-1-oxopropan-2-yl]ammonium
OPENEYE Name: [(1S)-1-methyl-2-[(4-methyl-2-oxo-chromen-7-yl)amino]-2-oxo-ethyl]ammonium
IUPAC Name: [(2S)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]azanium
SYSTEMATIC NAME: [(2S)-1-[(4-methyl-2-oxidanylidene-chromen-7-yl)amino]-1-oxidanylidene-propan-2-yl]azanium
MOLECULAR FORMULA: C13H15N2O3+
MOLECULAR WEIGHT: 247.2698
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](C)[NH3+]
Structure:
CAS RN: 115918-60-0
CAS Name: [(2S)-3-hydroxy-1-[(4-methyl-2-oxo-1-benzopyran-7-yl)amino]-1-oxopropan-2-yl]ammonium
OPENEYE Name: [(1S)-1-(hydroxymethyl)-2-[(4-methyl-2-oxo-chromen-7-yl)amino]-2-oxo-ethyl]ammonium
IUPAC Name: [(2S)-3-hydroxy-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopropan-2-yl]azanium
SYSTEMATIC NAME: [(2S)-1-[(4-methyl-2-oxidanylidene-chromen-7-yl)amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]azanium
MOLECULAR FORMULA: C13H15N2O4+
MOLECULAR WEIGHT: 263.2692
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)[C@H](CO)[NH3+]
Structure:
CAS RN: 2419-38-7
CAS Name: (2R)-2-(1,3-dioxo-2-isoindolyl)-4-methylpentanoate
OPENEYE Name: (2R)-2-(1,3-dioxoisoindolin-2-yl)-4-methyl-pentanoate
IUPAC Name: (2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SYSTEMATIC NAME: (2R)-2-[1,3-bis(oxidanylidene)isoindol-2-yl]-4-methyl-pentanoate
MOLECULAR FORMULA: C14H14NO4-
MOLECULAR WEIGHT: 260.26526
SMILES: CC(C)C[C@H](C(=O)[O-])N1C(=O)C2=CC=CC=C2C1=O
Structure:
CAS RN: 2419-38-7
CAS Name: (2S)-2-(1,3-dioxo-2-isoindolyl)-4-methylpentanoate
OPENEYE Name: (2S)-2-(1,3-dioxoisoindolin-2-yl)-4-methyl-pentanoate
IUPAC Name: (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SYSTEMATIC NAME: (2S)-2-[1,3-bis(oxidanylidene)isoindol-2-yl]-4-methyl-pentanoate
MOLECULAR FORMULA: C14H14NO4-
MOLECULAR WEIGHT: 260.26526
SMILES: CC(C)C[C@@H](C(=O)[O-])N1C(=O)C2=CC=CC=C2C1=O
Structure:
CAS RN: 113728-13-5
CAS Name: [2-[(4-methyl-2-oxo-1-benzopyran-7-yl)amino]-2-oxoethyl]ammonium
OPENEYE Name: [2-[(4-methyl-2-oxo-chromen-7-yl)amino]-2-oxo-ethyl]ammonium
IUPAC Name: [2-[(4-methyl-2-oxochromen-7-yl)amino]-2-oxoethyl]azanium
SYSTEMATIC NAME: [2-[(4-methyl-2-oxidanylidene-chromen-7-yl)amino]-2-oxidanylidene-ethyl]azanium
MOLECULAR FORMULA: C12H13N2O3+
MOLECULAR WEIGHT: 233.24322
SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C[NH3+]
Structure:
CAS RN: 6548-09-0
CAS Name: (2R)-2-ammonio-3-(5-bromo-1H-indol-3-yl)propanoate
OPENEYE Name: (2R)-2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate
IUPAC Name: (2R)-2-azaniumyl-3-(5-bromo-1H-indol-3-yl)propanoate
SYSTEMATIC NAME: (2R)-2-azaniumyl-3-(5-bromanyl-1H-indol-3-yl)propanoate
MOLECULAR FORMULA: C11H11BrN2O2
MOLECULAR WEIGHT: 283.12124
SMILES: C1=CC2=C(C=C1Br)C(=CN2)C[C@H](C(=O)[O-])[NH3+]
Structure:
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