CAS RN: 123408-96-8
CAS Name: (4S,4aR,6S)-4,4a-dimethyl-6-(1-methylethenyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene
OPENEYE Name: (4S,4aR,6S)-6-isopropenyl-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
IUPAC Name: (4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
SYSTEMATIC NAME: (4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene
MOLECULAR FORMULA: C15H24
MOLECULAR WEIGHT: 204.35106
SMILES: C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(=C)C
Structure:
CAS RN: 29883-15-6
CAS Name: (2R)-2-phenyl-2-[[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxymethyl]-2-oxanyl]oxy]acetonitrile
OPENEYE Name: (2R)-2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile
IUPAC Name: (2R)-2-phenyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
SYSTEMATIC NAME: (2R)-2-[6-[[6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2-phenyl-ethanenitrile
MOLECULAR FORMULA: C20H27NO11
MOLECULAR WEIGHT: 457.42848
SMILES: C1=CC=C(C=C1)[C@H](C#N)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)O)O)O)O)O)O
Structure:
CAS RN: 155-57-7
CAS Name: (2R)-2-phenyl-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxy-2-oxanyl]oxymethyl]-2-oxanyl]oxy]acetonitrile
OPENEYE Name: (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxytetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-acetonitrile
IUPAC Name: (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
SYSTEMATIC NAME: (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-tris(oxidanyl)-6-[[(2S,3R,4S,5S)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-ethanenitrile
MOLECULAR FORMULA: C19H25NO10
MOLECULAR WEIGHT: 427.4025
SMILES: C1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H](C#N)C3=CC=CC=C3)O)O)O)O)O)O
Structure:
CAS RN: 60869-76-3
CAS Name: [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-(4-azidophenyl)phosphonamidic acid
OPENEYE Name: [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-N-(4-azidophenyl)phosphonamidic acid
IUPAC Name: [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-N-(4-azidophenyl)phosphonamidic acid
SYSTEMATIC NAME: [[[(2R,3S,4R,5R)-5-(2-azanyl-6-oxidanylidene-3H-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-N-(4-azidophenyl)phosphonamidic acid
MOLECULAR FORMULA: C16H20N9O13P3
MOLECULAR WEIGHT: 639.303783
SMILES: C1=CC(=CC=C1NP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3NC(=NC4=O)N)O)O)N=[N+]=[N-]
Structure:
CAS RN: 90523-31-2
CAS Name: 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid O5-[2-[[(4-azidophenyl)-oxomethyl]amino]ethyl] ester O3-ethyl ester
OPENEYE Name: O5-[2-[(4-azidobenzoyl)amino]ethyl] O3-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
IUPAC Name: 5-O-[2-[(4-azidobenzoyl)amino]ethyl] 3-O-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SYSTEMATIC NAME: O5-[2-[(4-azidophenyl)carbonylamino]ethyl] O3-ethyl 2,6-dimethyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
MOLECULAR FORMULA: C27H26F3N5O5
MOLECULAR WEIGHT: 557.52105
SMILES: CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2C(F)(F)F)C(=O)OCCNC(=O)C3=CC=C(C=C3)N=[N+]=[N-])C)C
Structure:
CAS RN: 82462-44-0
CAS Name: 2-(6-tritio-1H-indol-3-yl)acetic acid
OPENEYE Name: 2-(6-tritio-1H-indol-3-yl)acetic acid
IUPAC Name: 2-(6-tritio-1H-indol-3-yl)acetic acid
SYSTEMATIC NAME: 2-(6-tritio-1H-indol-3-yl)ethanoic acid
MOLECULAR FORMULA: C10H9NO2
MOLECULAR WEIGHT: 177.192069
SMILES: [3H]C1=CC=C2C(=C1)NC=C2CC(=O)O
Structure:
CAS RN: 142234-85-3
CAS Name: 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid
OPENEYE Name: 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid
IUPAC Name: 3-[18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid
SYSTEMATIC NAME: 3-[7,12-diethyl-18-(3-hydroxy-3-oxopropyl)-3,8,13,17,22-pentamethyl-23H-porphyrin-2-yl]propanoic acid
MOLECULAR FORMULA: C35H40N4O4
MOLECULAR WEIGHT: 580.7165
SMILES: CCC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2C)C)CCC(=O)O)CCC(=O)O)C)C)CC)C
Structure:
CAS RN: 279673-09-5
CAS Name: (2R,3R,4S,5R)-5-methyloxolane-2,3,4-triol
OPENEYE Name: (2R,3R,4S,5R)-5-methyltetrahydrofuran-2,3,4-triol
IUPAC Name: (2R,3R,4S,5R)-5-methyloxolane-2,3,4-triol
SYSTEMATIC NAME: (2R,3R,4S,5R)-5-methyloxolane-2,3,4-triol
MOLECULAR FORMULA: C5H10O4
MOLECULAR WEIGHT: 134.1305
SMILES: C[C@@H]1[C@H]([C@H]([C@@H](O1)O)O)O
Structure:
CAS RN: 642090-67-3
CAS Name: acetic acid [(2R,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxy-3-oxolanyl] ester
OPENEYE Name: [(2R,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2,4-dihydroxy-tetrahydrofuran-3-yl] acetate
IUPAC Name: [(2R,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] acetate
SYSTEMATIC NAME: [(2R,3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-2,4-bis(oxidanyl)oxolan-3-yl] ethanoate
MOLECULAR FORMULA: C17H25N5O15P2
MOLECULAR WEIGHT: 601.352422
SMILES: CC(=O)O[C@@H]1[C@@H]([C@H](O[C@H]1O)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4N)O)O)O
Structure:
CAS RN: 70557-32-3
CAS Name: 2-[(4-methoxyphenyl)methyl-(5-tritio-2-pyridinyl)amino]ethyl-dimethylammonium
OPENEYE Name: 2-[(4-methoxyphenyl)methyl-(5-tritio-2-pyridyl)amino]ethyl-dimethyl-ammonium
IUPAC Name: 2-[(4-methoxyphenyl)methyl-(5-tritiopyridin-2-yl)amino]ethyl-dimethylazanium
SYSTEMATIC NAME: 2-[(4-methoxyphenyl)methyl-(5-tritiopyridin-2-yl)amino]ethyl-dimethyl-azanium
MOLECULAR FORMULA: C17H24N3O+
MOLECULAR WEIGHT: 288.400069
SMILES: [3H]C1=CC=C(N=C1)N(CC[NH+](C)C)CC2=CC=C(C=C2)OC
Structure:
CAS RN: 835629-54-4
CAS Name: 1,5-dimethyl-8-azuleno[6,7-b]furancarboxaldehyde
OPENEYE Name: 1,5-dimethylazuleno[6,7-b]furan-8-carbaldehyde
IUPAC Name: 1,5-dimethylazuleno[6,7-b]furan-8-carbaldehyde
SYSTEMATIC NAME: 1,5-dimethylazuleno[6,7-b]furan-8-carbaldehyde
MOLECULAR FORMULA: C15H12O2
MOLECULAR WEIGHT: 224.25458
SMILES: CC1=C2C=CC(=C2C=C3C(=COC3=C1)C)C=O
Structure:
CAS RN: 835629-53-3
CAS Name: 1,5-dimethyl-8-azuleno[6,7-b]furancarboxylic acid methyl ester
OPENEYE Name: methyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate
IUPAC Name: methyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate
SYSTEMATIC NAME: methyl 1,5-dimethylazuleno[6,7-b]furan-8-carboxylate
MOLECULAR FORMULA: C16H14O3
MOLECULAR WEIGHT: 254.28056
SMILES: CC1=C2C=CC(=C2C=C3C(=COC3=C1)C)C(=O)OC
Structure:
CAS RN: 489-79-2
CAS Name: 1,5,8-trimethylazuleno[6,5-b]furan
OPENEYE Name: 1,5,8-trimethylazuleno[6,5-b]furan
IUPAC Name: 1,5,8-trimethylazuleno[6,5-b]furan
SYSTEMATIC NAME: 1,5,8-trimethylazuleno[6,5-b]furan
MOLECULAR FORMULA: C15H14O
MOLECULAR WEIGHT: 210.27106
SMILES: CC1=C2C=C3C(=COC3=CC(=C2C=C1)C)C
Structure:
CAS RN: 22884-10-2
CAS Name: 2-(1-imidazolyl)acetic acid
OPENEYE Name: 2-imidazol-1-ylacetic acid
IUPAC Name: 2-imidazol-1-ylacetic acid
SYSTEMATIC NAME: 2-imidazol-1-ylethanoic acid
MOLECULAR FORMULA: C5H6N2O2
MOLECULAR WEIGHT: 126.11334
SMILES: C1=CN(C=N1)CC(=O)O
Structure:
CAS RN: 90771-23-6
CAS Name: 5-methyl-3-pyridin-4-yl-4-isoxazolecarboxylic acid
OPENEYE Name: 5-methyl-3-(4-pyridyl)isoxazole-4-carboxylic acid
IUPAC Name: 5-methyl-3-pyridin-4-yl-1,2-oxazole-4-carboxylic acid
SYSTEMATIC NAME: 5-methyl-3-pyridin-4-yl-1,2-oxazole-4-carboxylic acid
MOLECULAR FORMULA: C10H8N2O3
MOLECULAR WEIGHT: 204.18212
SMILES: CC1=C(C(=NO1)C2=CC=NC=C2)C(=O)O
Structure:
CAS RN: 5906-74-1
CAS Name: 2-[(5-methyl-1H-1,2,4-triazol-3-yl)thio]-1-phenylethanone
OPENEYE Name: 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-ethanone
IUPAC Name: 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenylethanone
SYSTEMATIC NAME: 2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-phenyl-ethanone
MOLECULAR FORMULA: C11H11N3OS
MOLECULAR WEIGHT: 233.28954
SMILES: CC1=NC(=NN1)SCC(=O)C2=CC=CC=C2
Structure:
CAS RN: 435345-13-4
CAS Name: 1-(2-furanyl)-2-[2-(2-hydroxyethylamino)-1-benzimidazolyl]ethanone
OPENEYE Name: 1-(2-furyl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone
IUPAC Name: 1-(furan-2-yl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone
SYSTEMATIC NAME: 1-(furan-2-yl)-2-[2-(2-hydroxyethylamino)benzimidazol-1-yl]ethanone
MOLECULAR FORMULA: C15H15N3O3
MOLECULAR WEIGHT: 285.2979
SMILES: C1=CC=C2C(=C1)N=C(N2CC(=O)C3=CC=CO3)NCCO
Structure:
CAS RN: 62848-53-7
CAS Name: 2-[1-(4-chlorophenyl)-2,5-dioxo-4-imidazolidinyl]acetic acid
OPENEYE Name: 2-[1-(4-chlorophenyl)-2,5-dioxo-imidazolidin-4-yl]acetic acid
IUPAC Name: 2-[1-(4-chlorophenyl)-2,5-dioxoimidazolidin-4-yl]acetic acid
SYSTEMATIC NAME: 2-[1-(4-chlorophenyl)-2,5-bis(oxidanylidene)imidazolidin-4-yl]ethanoic acid
MOLECULAR FORMULA: C11H9ClN2O4
MOLECULAR WEIGHT: 268.65316
SMILES: C1=CC(=CC=C1N2C(=O)C(NC2=O)CC(=O)O)Cl
Structure:
CAS RN: 6000-17-5
CAS Name: 4-(1H-benzo[f]benzimidazol-2-ylmethyl)morpholine
OPENEYE Name: 4-(1H-benzo[f]benzimidazol-2-ylmethyl)morpholine
IUPAC Name: 4-(1H-benzo[f]benzimidazol-2-ylmethyl)morpholine
SYSTEMATIC NAME: 4-(1H-benzo[f]benzimidazol-2-ylmethyl)morpholine
MOLECULAR FORMULA: C16H17N3O
MOLECULAR WEIGHT: 267.32568
SMILES: C1COCCN1CC2=NC3=CC4=CC=CC=C4C=C3N2
Structure:
CAS RN: 5527-45-7
CAS Name: 2,6-dimethyl-5-phenyl-1H-pyrimidin-4-one
OPENEYE Name: 2,6-dimethyl-5-phenyl-1H-pyrimidin-4-one
IUPAC Name: 2,6-dimethyl-5-phenyl-1H-pyrimidin-4-one
SYSTEMATIC NAME: 2,6-dimethyl-5-phenyl-1H-pyrimidin-4-one
MOLECULAR FORMULA: C12H12N2O
MOLECULAR WEIGHT: 200.23648
SMILES: CC1=C(C(=O)N=C(N1)C)C2=CC=CC=C2
Structure:
CAS RN: 842972-14-9
CAS Name: 5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
OPENEYE Name: 5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
IUPAC Name: 5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
SYSTEMATIC NAME: 5-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
MOLECULAR FORMULA: C9H12N2O2
MOLECULAR WEIGHT: 180.20378
SMILES: CC1CCC2=C(C1)C(=NN2)C(=O)O
Structure:
CAS RN: 294620-60-3
CAS Name: 4-(2-methyl-4-thiazolyl)benzoic acid
OPENEYE Name: 4-(2-methylthiazol-4-yl)benzoic acid
IUPAC Name: 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid
SYSTEMATIC NAME: 4-(2-methyl-1,3-thiazol-4-yl)benzoic acid
MOLECULAR FORMULA: C11H9NO2S
MOLECULAR WEIGHT: 219.25966
SMILES: CC1=NC(=CS1)C2=CC=C(C=C2)C(=O)O
Structure:
CAS RN: 438622-94-7
CAS Name: 5-[[(4,6-dimethyl-2-pyrimidinyl)thio]methyl]-2-furancarboxylic acid
OPENEYE Name: 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid
IUPAC Name: 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid
SYSTEMATIC NAME: 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]furan-2-carboxylic acid
MOLECULAR FORMULA: C12H12N2O3S
MOLECULAR WEIGHT: 264.30028
SMILES: CC1=CC(=NC(=N1)SCC2=CC=C(O2)C(=O)O)C
Structure:
CAS RN: 4785-66-4
CAS Name: 2-(1,1-dioxo-3-thiolanyl)acetic acid
OPENEYE Name: 2-(1,1-dioxothiolan-3-yl)acetic acid
IUPAC Name: 2-(1,1-dioxothiolan-3-yl)acetic acid
SYSTEMATIC NAME: 2-[1,1-bis(oxidanylidene)thiolan-3-yl]ethanoic acid
MOLECULAR FORMULA: C6H10O4S
MOLECULAR WEIGHT: 178.2062
SMILES: C1CS(=O)(=O)CC1CC(=O)O
Structure:
CAS RN: 5786-13-0
CAS Name: 3,7-dioxo-1,2,5,6-tetrahydro-s-indacene-2,6-dicarboxylic acid diethyl ester
OPENEYE Name: diethyl 3,7-dioxo-1,2,5,6-tetrahydro-s-indacene-2,6-dicarboxylate
IUPAC Name: diethyl 3,7-dioxo-1,2,5,6-tetrahydro-s-indacene-2,6-dicarboxylate
SYSTEMATIC NAME: diethyl 3,7-bis(oxidanylidene)-1,2,5,6-tetrahydro-s-indacene-2,6-dicarboxylate
MOLECULAR FORMULA: C18H18O6
MOLECULAR WEIGHT: 330.33192
SMILES: CCOC(=O)C1CC2=CC3=C(CC(C3=O)C(=O)OCC)C=C2C1=O
Structure:
CAS RN: 24647-62-9
CAS Name: 3-(2-methyl-1-imidazolyl)propanoic acid
OPENEYE Name: 3-(2-methylimidazol-1-yl)propanoic acid
IUPAC Name: 3-(2-methylimidazol-1-yl)propanoic acid
SYSTEMATIC NAME: 3-(2-methylimidazol-1-yl)propanoic acid
MOLECULAR FORMULA: C7H10N2O2
MOLECULAR WEIGHT: 154.1665
SMILES: CC1=NC=CN1CCC(=O)O
Structure:
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