CAS RN: 28028-86-6
CAS Name: 2-[(E)-3-phenylprop-2-enylidene]propanedioic acid
OPENEYE Name: 2-[(E)-3-phenylprop-2-enylidene]propanedioic acid
IUPAC Name: 2-[(E)-3-phenylprop-2-enylidene]propanedioic acid
SYSTEMATIC NAME: 2-[(E)-3-phenylprop-2-enylidene]propanedioic acid
MOLECULAR FORMULA: C12H10O4
MOLECULAR WEIGHT: 218.2054
SMILES: C1=CC=C(C=C1)/C=C/C=C(C(=O)O)C(=O)O
Structure:
CAS RN: 65162-38-1
CAS Name: 1-[(6-chloro-3-pyridinyl)sulfonyl]-4-methylpiperazine
OPENEYE Name: 1-[(6-chloro-3-pyridyl)sulfonyl]-4-methyl-piperazine
IUPAC Name: 1-(6-chloropyridin-3-yl)sulfonyl-4-methylpiperazine
SYSTEMATIC NAME: 1-(6-chloranylpyridin-3-yl)sulfonyl-4-methyl-piperazine
MOLECULAR FORMULA: C10H14ClN3O2S
MOLECULAR WEIGHT: 275.75506
SMILES: CN1CCN(CC1)S(=O)(=O)C2=CN=C(C=C2)Cl
Structure:
CAS RN: 142655-99-0
CAS Name: 1,2,4-trimethoxy-5-nitrobenzene
OPENEYE Name: 1,2,4-trimethoxy-5-nitro-benzene
IUPAC Name: 1,2,4-trimethoxy-5-nitrobenzene
SYSTEMATIC NAME: 1,2,4-trimethoxy-5-nitro-benzene
MOLECULAR FORMULA: C9H11NO5
MOLECULAR WEIGHT: 213.18734
SMILES: COC1=CC(=C(C=C1[N+](=O)[O-])OC)OC
Structure:
CAS RN: 6703-31-7
CAS Name: 1,3-dicyclohexyl-6-(methylamino)pyrimidine-2,4-dione
OPENEYE Name: 1,3-dicyclohexyl-6-(methylamino)pyrimidine-2,4-dione
IUPAC Name: 1,3-dicyclohexyl-6-(methylamino)pyrimidine-2,4-dione
SYSTEMATIC NAME: 1,3-dicyclohexyl-6-(methylamino)pyrimidine-2,4-dione
MOLECULAR FORMULA: C17H27N3O2
MOLECULAR WEIGHT: 305.41518
SMILES: CNC1=CC(=O)N(C(=O)N1C2CCCCC2)C3CCCCC3
Structure:
CAS RN: 436086-84-9
CAS Name: 2-(4-fluorophenyl)-6-methyl-5-benzotriazolamine
OPENEYE Name: 2-(4-fluorophenyl)-6-methyl-benzotriazol-5-amine
IUPAC Name: 2-(4-fluorophenyl)-6-methylbenzotriazol-5-amine
SYSTEMATIC NAME: 2-(4-fluorophenyl)-6-methyl-benzotriazol-5-amine
MOLECULAR FORMULA: C13H11FN4
MOLECULAR WEIGHT: 242.251643
SMILES: CC1=CC2=NN(N=C2C=C1N)C3=CC=C(C=C3)F
Structure:
CAS RN: 436087-13-7
CAS Name: 2-[[2-oxo-2-(1-piperidinyl)ethyl]thio]acetic acid
OPENEYE Name: 2-[2-oxo-2-(1-piperidyl)ethyl]sulfanylacetic acid
IUPAC Name: 2-(2-oxo-2-piperidin-1-ylethyl)sulfanylacetic acid
SYSTEMATIC NAME: 2-(2-oxidanylidene-2-piperidin-1-yl-ethyl)sulfanylethanoic acid
MOLECULAR FORMULA: C9H15NO3S
MOLECULAR WEIGHT: 217.2853
SMILES: C1CCN(CC1)C(=O)CSCC(=O)O
Structure:
CAS RN: 436087-11-5
CAS Name: 2-[[2-(4-methyl-1-piperidinyl)-2-oxoethyl]thio]acetic acid
OPENEYE Name: 2-[2-(4-methyl-1-piperidyl)-2-oxo-ethyl]sulfanylacetic acid
IUPAC Name: 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylacetic acid
SYSTEMATIC NAME: 2-[2-(4-methylpiperidin-1-yl)-2-oxidanylidene-ethyl]sulfanylethanoic acid
MOLECULAR FORMULA: C10H17NO3S
MOLECULAR WEIGHT: 231.31188
SMILES: CC1CCN(CC1)C(=O)CSCC(=O)O
Structure:
CAS RN: 70693-32-2
CAS Name: 1-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]benzene
OPENEYE Name: 1-methoxy-3-[(E)-2-(3-methoxyphenyl)vinyl]benzene
IUPAC Name: 1-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]benzene
SYSTEMATIC NAME: 1-methoxy-3-[(E)-2-(3-methoxyphenyl)ethenyl]benzene
MOLECULAR FORMULA: C16H16O2
MOLECULAR WEIGHT: 240.29704
SMILES: COC1=CC=CC(=C1)/C=C/C2=CC(=CC=C2)OC
Structure:
CAS RN: 26060-23-1
CAS Name: 4-methoxy-N-phenylbenzenecarbothioamide
OPENEYE Name: 4-methoxy-N-phenyl-benzenecarbothioamide
IUPAC Name: 4-methoxy-N-phenylbenzenecarbothioamide
SYSTEMATIC NAME: 4-methoxy-N-phenyl-benzenecarbothioamide
MOLECULAR FORMULA: C14H13NOS
MOLECULAR WEIGHT: 243.32412
SMILES: COC1=CC=C(C=C1)C(=S)NC2=CC=CC=C2
Structure:
CAS RN: 433252-24-5
CAS Name: N-(4-amino-2-methylphenyl)-2-benzofurancarboxamide
OPENEYE Name: N-(4-amino-2-methyl-phenyl)benzofuran-2-carboxamide
IUPAC Name: N-(4-amino-2-methylphenyl)-1-benzofuran-2-carboxamide
SYSTEMATIC NAME: N-(4-azanyl-2-methyl-phenyl)-1-benzofuran-2-carboxamide
MOLECULAR FORMULA: C16H14N2O2
MOLECULAR WEIGHT: 266.29456
SMILES: CC1=C(C=CC(=C1)N)NC(=O)C2=CC3=CC=CC=C3O2
Structure:
CAS RN: 379255-22-8
CAS Name: 2-chloro-N-[4-(1-piperidinyl)phenyl]acetamide
OPENEYE Name: 2-chloro-N-[4-(1-piperidyl)phenyl]acetamide
IUPAC Name: 2-chloro-N-(4-piperidin-1-ylphenyl)acetamide
SYSTEMATIC NAME: 2-chloranyl-N-(4-piperidin-1-ylphenyl)ethanamide
MOLECULAR FORMULA: C13H17ClN2O
MOLECULAR WEIGHT: 252.73988
SMILES: C1CCN(CC1)C2=CC=C(C=C2)NC(=O)CCl
Structure:
CAS RN: 251097-15-1
CAS Name: 2-chloro-N-[4-(1-pyrrolidinyl)phenyl]acetamide
OPENEYE Name: 2-chloro-N-(4-pyrrolidin-1-ylphenyl)acetamide
IUPAC Name: 2-chloro-N-(4-pyrrolidin-1-ylphenyl)acetamide
SYSTEMATIC NAME: 2-chloranyl-N-(4-pyrrolidin-1-ylphenyl)ethanamide
MOLECULAR FORMULA: C12H15ClN2O
MOLECULAR WEIGHT: 238.7133
SMILES: C1CCN(C1)C2=CC=C(C=C2)NC(=O)CCl
Structure:
CAS RN: 436088-74-3
CAS Name: 5-oxo-5-[2-(1-pyrrolidinyl)anilino]pentanoic acid
OPENEYE Name: 5-oxo-5-(2-pyrrolidin-1-ylanilino)pentanoic acid
IUPAC Name: 5-oxo-5-(2-pyrrolidin-1-ylanilino)pentanoic acid
SYSTEMATIC NAME: 5-oxidanylidene-5-[(2-pyrrolidin-1-ylphenyl)amino]pentanoic acid
MOLECULAR FORMULA: C15H20N2O3
MOLECULAR WEIGHT: 276.3309
SMILES: C1CCN(C1)C2=CC=CC=C2NC(=O)CCCC(=O)O
Structure:
CAS RN: 436088-56-1
CAS Name: 5-oxo-5-[2-(1-piperidinyl)anilino]pentanoic acid
OPENEYE Name: 5-oxo-5-[2-(1-piperidyl)anilino]pentanoic acid
IUPAC Name: 5-oxo-5-(2-piperidin-1-ylanilino)pentanoic acid
SYSTEMATIC NAME: 5-oxidanylidene-5-[(2-piperidin-1-ylphenyl)amino]pentanoic acid
MOLECULAR FORMULA: C16H22N2O3
MOLECULAR WEIGHT: 290.35748
SMILES: C1CCN(CC1)C2=CC=CC=C2NC(=O)CCCC(=O)O
Structure:
CAS RN: 3133-78-6
CAS Name: 3-methyl-1-benzothiophene-2-carboxylic acid
OPENEYE Name: 3-methylbenzothiophene-2-carboxylic acid
IUPAC Name: 3-methyl-1-benzothiophene-2-carboxylic acid
SYSTEMATIC NAME: 3-methyl-1-benzothiophene-2-carboxylic acid
MOLECULAR FORMULA: C10H8O2S
MOLECULAR WEIGHT: 192.23432
SMILES: CC1=C(SC2=CC=CC=C12)C(=O)O
Structure:
CAS RN: 656-65-5
CAS Name: 4-bromo-3-fluoroaniline
OPENEYE Name: 4-bromo-3-fluoro-aniline
IUPAC Name: 4-bromo-3-fluoroaniline
SYSTEMATIC NAME: 4-bromanyl-3-fluoranyl-aniline
MOLECULAR FORMULA: C6H5BrFN
MOLECULAR WEIGHT: 190.013003
SMILES: C1=CC(=C(C=C1N)F)Br
Structure:
CAS RN: 154989-45-4
CAS Name: 7-ethyl-1H-indole-3-carboxaldehyde
OPENEYE Name: 7-ethyl-1H-indole-3-carbaldehyde
IUPAC Name: 7-ethyl-1H-indole-3-carbaldehyde
SYSTEMATIC NAME: 7-ethyl-1H-indole-3-carbaldehyde
MOLECULAR FORMULA: C11H11NO
MOLECULAR WEIGHT: 173.21114
SMILES: CCC1=CC=CC2=C1NC=C2C=O
Structure:
CAS RN: 4385-62-0
CAS Name: 4-(2-pyridinyl)benzoic acid
OPENEYE Name: 4-(2-pyridyl)benzoic acid
IUPAC Name: 4-pyridin-2-ylbenzoic acid
SYSTEMATIC NAME: 4-pyridin-2-ylbenzoic acid
MOLECULAR FORMULA: C12H9NO2
MOLECULAR WEIGHT: 199.20536
SMILES: C1=CC=NC(=C1)C2=CC=C(C=C2)C(=O)O
Structure:
CAS RN: 4461-15-8
CAS Name: 4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
OPENEYE Name: 4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
IUPAC Name: 4-amino-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
SYSTEMATIC NAME: 4-azanyl-3-(phenoxymethyl)-1H-1,2,4-triazole-5-thione
MOLECULAR FORMULA: C9H10N4OS
MOLECULAR WEIGHT: 222.2669
SMILES: C1=CC=C(C=C1)OCC2=NNC(=S)N2N
Structure:
CAS RN: 107235-71-2
CAS Name: 4-[cyclohexyl(oxo)methyl]-1-(phenylmethyl)-2-piperazinone
OPENEYE Name: 1-benzyl-4-(cyclohexanecarbonyl)piperazin-2-one
IUPAC Name: 1-benzyl-4-(cyclohexanecarbonyl)piperazin-2-one
SYSTEMATIC NAME: 4-cyclohexylcarbonyl-1-(phenylmethyl)piperazin-2-one
MOLECULAR FORMULA: C18H24N2O2
MOLECULAR WEIGHT: 300.39536
SMILES: C1CCC(CC1)C(=O)N2CCN(C(=O)C2)CC3=CC=CC=C3
Structure:
CAS RN: 19013-22-0
CAS Name: (3aR,4R,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
OPENEYE Name: (3aR,4R,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
IUPAC Name: (3aR,4R,9aS,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
SYSTEMATIC NAME: (3aR,4R,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-4-oxidanyl-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
MOLECULAR FORMULA: C15H16O5
MOLECULAR WEIGHT: 276.28454
SMILES: CC1=C2[C@@H]([C@@H]3[C@@H]([C@@H](C1)O)C(=C)C(=O)O3)C(=CC2=O)CO
Structure:
CAS RN: 4090-18-0
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C19H21NO4
MOLECULAR WEIGHT: 327.37434
SMILES: CN1CC[C@@]23C=C(C(=O)C=C2[C@@H]1CC4=C3C(=C(C=C4)OC)O)OC
Structure:
CAS RN: 85412-79-9
CAS Name: 1-(6-quinolinyl)-9H-pyrido[3,4-b]indole
OPENEYE Name: 1-(6-quinolyl)-9H-pyrido[3,4-b]indole
IUPAC Name: 1-quinolin-6-yl-9H-pyrido[3,4-b]indole
SYSTEMATIC NAME: 1-quinolin-6-yl-9H-pyrido[3,4-b]indole
MOLECULAR FORMULA: C20H13N3
MOLECULAR WEIGHT: 295.33732
SMILES: C1=CC=C2C(=C1)C3=C(N2)C(=NC=C3)C4=CC5=C(C=C4)N=CC=C5
Structure:
CAS RN: 145343-76-6
CAS Name: 2-chloro-4-iodobenzoic acid
OPENEYE Name: 2-chloro-4-iodo-benzoic acid
IUPAC Name: 2-chloro-4-iodobenzoic acid
SYSTEMATIC NAME: 2-chloranyl-4-iodanyl-benzoic acid
MOLECULAR FORMULA: C7H4ClIO2
MOLECULAR WEIGHT: 282.46293
SMILES: C1=CC(=C(C=C1I)Cl)C(=O)O
Structure:
CAS RN: 14001-63-9
CAS Name: 4-methyl-2-(methylthio)pyrimidine
OPENEYE Name: 4-methyl-2-methylsulfanyl-pyrimidine
IUPAC Name: 4-methyl-2-methylsulfanylpyrimidine
SYSTEMATIC NAME: 4-methyl-2-methylsulfanyl-pyrimidine
MOLECULAR FORMULA: C6H8N2S
MOLECULAR WEIGHT: 140.20612
SMILES: CC1=NC(=NC=C1)SC
Structure:
CAS RN: 578027-35-7
CAS Name: (1R)-1-[4-(trifluoromethyl)phenyl]ethanamine
OPENEYE Name: (1R)-1-[4-(trifluoromethyl)phenyl]ethanamine
IUPAC Name: (1R)-1-[4-(trifluoromethyl)phenyl]ethanamine
SYSTEMATIC NAME: (1R)-1-[4-(trifluoromethyl)phenyl]ethanamine
MOLECULAR FORMULA: C9H10F3N
MOLECULAR WEIGHT: 189.17761
SMILES: C[C@H](C1=CC=C(C=C1)C(F)(F)F)N
Structure:
CAS RN: 16837-11-9
CAS Name: 6-amino-1-(4-chlorophenyl)-2-sulfanylidene-4-pyrimidinone
OPENEYE Name: 6-amino-1-(4-chlorophenyl)-2-thioxo-pyrimidin-4-one
IUPAC Name: 6-amino-1-(4-chlorophenyl)-2-sulfanylidenepyrimidin-4-one
SYSTEMATIC NAME: 6-azanyl-1-(4-chlorophenyl)-2-sulfanylidene-pyrimidin-4-one
MOLECULAR FORMULA: C10H8ClN3OS
MOLECULAR WEIGHT: 253.70802
SMILES: C1=CC(=CC=C1N2C(=CC(=O)NC2=S)N)Cl
Structure:
CAS RN: 119192-10-8
CAS Name: 4-(1,2,4-triazol-1-ylmethyl)aniline
OPENEYE Name: 4-(1,2,4-triazol-1-ylmethyl)aniline
IUPAC Name: 4-(1,2,4-triazol-1-ylmethyl)aniline
SYSTEMATIC NAME: 4-(1,2,4-triazol-1-ylmethyl)aniline
MOLECULAR FORMULA: C9H10N4
MOLECULAR WEIGHT: 174.2025
SMILES: C1=CC(=CC=C1CN2C=NC=N2)N
Structure:
CAS RN: 82104-74-3
CAS Name: 1-oxo-3H-isobenzofuran-5-carbonitrile
OPENEYE Name: 1-oxo-3H-isobenzofuran-5-carbonitrile
IUPAC Name: 1-oxo-3H-2-benzofuran-5-carbonitrile
SYSTEMATIC NAME: 1-oxidanylidene-3H-2-benzofuran-5-carbonitrile
MOLECULAR FORMULA: C9H5NO2
MOLECULAR WEIGHT: 159.1415
SMILES: C1C2=C(C=CC(=C2)C#N)C(=O)O1
Structure:
CAS RN: 332860-97-6
CAS Name: 3-[(3,4-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
OPENEYE Name: 3-[(3,4-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
IUPAC Name: 3-[(3,4-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
SYSTEMATIC NAME: 3-[(3,4-dimethylphenoxy)methyl]-4-methyl-1H-1,2,4-triazole-5-thione
MOLECULAR FORMULA: C12H15N3OS
MOLECULAR WEIGHT: 249.332
SMILES: CC1=C(C=C(C=C1)OCC2=NNC(=S)N2C)C
Structure:
CAS RN: 5965-59-3
CAS Name: 4-oxo-1H-quinoline-2-carboxylic acid methyl ester
OPENEYE Name: methyl 4-oxo-1H-quinoline-2-carboxylate
IUPAC Name: methyl 4-oxo-1H-quinoline-2-carboxylate
SYSTEMATIC NAME: methyl 4-oxidanylidene-1H-quinoline-2-carboxylate
MOLECULAR FORMULA: C11H9NO3
MOLECULAR WEIGHT: 203.19406
SMILES: COC(=O)C1=CC(=O)C2=CC=CC=C2N1
Structure:
CAS RN: 5886-39-5
CAS Name: 1-ethoxy-4-oxido-3-thiophen-2-yl-2-quinoxalin-4-iumone
OPENEYE Name: 1-ethoxy-4-oxido-3-(2-thienyl)quinoxalin-4-ium-2-one
IUPAC Name: 1-ethoxy-4-oxido-3-thiophen-2-ylquinoxalin-4-ium-2-one
SYSTEMATIC NAME: 1-ethoxy-4-oxidanidyl-3-thiophen-2-yl-quinoxalin-4-ium-2-one
MOLECULAR FORMULA: C14H12N2O3S
MOLECULAR WEIGHT: 288.32168
SMILES: CCON1C2=CC=CC=C2[N+](=C(C1=O)C3=CC=CS3)[O-]
Structure:
CAS RN: 55843-91-9
CAS Name: 4-(2-imidazo[1,2-a]pyridinyl)benzonitrile
OPENEYE Name: 4-imidazo[1,2-a]pyridin-2-ylbenzonitrile
IUPAC Name: 4-imidazo[1,2-a]pyridin-2-ylbenzonitrile
SYSTEMATIC NAME: 4-imidazo[1,2-a]pyridin-2-ylbenzenecarbonitrile
MOLECULAR FORMULA: C14H9N3
MOLECULAR WEIGHT: 219.24136
SMILES: C1=CC2=NC(=CN2C=C1)C3=CC=C(C=C3)C#N
Structure:
CAS RN: 952569-58-3
CAS Name: 5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid
OPENEYE Name: 5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid
IUPAC Name: 5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid
SYSTEMATIC NAME: 5-ethoxycarbonyl-1H-pyrrole-2-carboxylic acid
MOLECULAR FORMULA: C8H9NO4
MOLECULAR WEIGHT: 183.16136
SMILES: CCOC(=O)C1=CC=C(N1)C(=O)O
Structure:
CAS RN: 34486-24-3
CAS Name: 6-(trifluoromethyl)-2-pyridinamine
OPENEYE Name: 6-(trifluoromethyl)pyridin-2-amine
IUPAC Name: 6-(trifluoromethyl)pyridin-2-amine
SYSTEMATIC NAME: 6-(trifluoromethyl)pyridin-2-amine
MOLECULAR FORMULA: C6H5F3N2
MOLECULAR WEIGHT: 162.11251
SMILES: C1=CC(=NC(=C1)N)C(F)(F)F
Structure:
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