CAS RN: 638-89-1
CAS Name: acetic acid [2-[(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester
OPENEYE Name: [2-[(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
IUPAC Name: [2-[(8S,10S,11S,13S,14S)-9-fluoro-11-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SYSTEMATIC NAME: [2-[(8S,10S,11S,13S,14S)-9-fluoranyl-10,13-dimethyl-11-oxidanyl-3-oxidanylidene-2,6,7,8,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate
MOLECULAR FORMULA: C23H29FO5
MOLECULAR WEIGHT: 404.471763
SMILES: CC(=O)OCC(=O)C1=CC[C@@H]2[C@@]1(C[C@@H](C3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C
Structure:
CAS RN: 577-64-0
CAS Name: 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid
OPENEYE Name: 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonyl-phenoxy)-4-methyl-benzoic acid
IUPAC Name: 2-hydroxy-6-(4-hydroxy-2-methoxy-6-methoxycarbonylphenoxy)-4-methylbenzoic acid
SYSTEMATIC NAME: 2-(2-methoxy-6-methoxycarbonyl-4-oxidanyl-phenoxy)-4-methyl-6-oxidanyl-benzoic acid
MOLECULAR FORMULA: C17H16O8
MOLECULAR WEIGHT: 348.30414
SMILES: CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2C(=O)OC)O)OC)C(=O)O)O
Structure:
CAS RN: 574-65-2
CAS Name: trisodium 3-amino-4-[4-[4-[(2-amino-6-sulfonato-1-naphthalenyl)azo]-3-methylphenyl]-2-methylphenyl]azonaphthalene-2,7-disulfonate
OPENEYE Name: trisodium 3-amino-4-[4-[4-[(2-amino-6-sulfonato-1-naphthyl)azo]-3-methyl-phenyl]-2-methyl-phenyl]azo-naphthalene-2,7-disulfonate
IUPAC Name: trisodium 3-amino-4-[[4-[4-[(2-amino-6-sulfonatonaphthalen-1-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]naphthalene-2,7-disulfonate
SYSTEMATIC NAME: trisodium 3-azanyl-4-[[4-[4-[(2-azanyl-6-sulfonato-naphthalen-1-yl)diazenyl]-3-methyl-phenyl]-2-methyl-phenyl]diazenyl]naphthalene-2,7-disulfonate
MOLECULAR FORMULA: C34H25N6Na3O9S3
MOLECULAR WEIGHT: 826.76141
SMILES: CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C4C=CC(=CC4=CC(=C3N)S(=O)(=O)[O-])S(=O)(=O)[O-])C)N=NC5=C(C=CC6=C5C=CC(=C6)S(=O)(=O)[O-])N.[Na+].[Na+].[Na+]
Structure:
CAS RN: 573-12-6
CAS Name: phenanthrene-1,2-dione
OPENEYE Name: phenanthrene-1,2-dione
IUPAC Name: phenanthrene-1,2-dione
SYSTEMATIC NAME: phenanthrene-1,2-dione
MOLECULAR FORMULA: C14H8O2
MOLECULAR WEIGHT: 208.21212
SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC(=O)C3=O
Structure:
CAS RN: 564-57-8
CAS Name: acetic acid [2-[(8S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] ester
OPENEYE Name: [2-[(8S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] acetate
IUPAC Name: [2-[(8S,10S,11S,13S,14S,17R)-9-fluoro-11,17-dihydroxy-10,13-dimethyl-3-oxo-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SYSTEMATIC NAME: [2-[(8S,10S,11S,13S,14S,17R)-9-fluoranyl-10,13-dimethyl-11,17-bis(oxidanyl)-3-oxidanylidene-1,2,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxidanylidene-ethyl] ethanoate
MOLECULAR FORMULA: C23H29FO6
MOLECULAR WEIGHT: 420.471163
SMILES: CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3([C@H]2C=CC4=CC(=O)CC[C@@]43C)F)O)C)O
Structure:
CAS RN: 550-43-6
CAS Name:
OPENEYE Name:
IUPAC Name:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C14H22N2O
MOLECULAR WEIGHT: 234.33728
SMILES: C=CC[C@H]1[C@@H]2C[C@H](CN1)[C@H]3CCCC(=O)N3C2
Structure:
CAS RN: 526-63-6
CAS Name: [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanol
OPENEYE Name: [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanol
IUPAC Name: [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanol
SYSTEMATIC NAME: [(1S,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methanol
MOLECULAR FORMULA: C8H15NO
MOLECULAR WEIGHT: 141.2108
SMILES: C1C[C@H]2[C@H](CCN2C1)CO
Structure:
CAS RN: 526-21-6
CAS Name: 2-[[(2-aminophenyl)-oxomethyl]amino]acetic acid
OPENEYE Name: 2-[(2-aminobenzoyl)amino]acetic acid
IUPAC Name: 2-[(2-aminobenzoyl)amino]acetic acid
SYSTEMATIC NAME: 2-[(2-aminophenyl)carbonylamino]ethanoic acid
MOLECULAR FORMULA: C9H10N2O3
MOLECULAR WEIGHT: 194.1873
SMILES: C1=CC=C(C(=C1)C(=O)NCC(=O)O)N
Structure:
CAS RN: 517-33-9
CAS Name: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
OPENEYE Name: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
IUPAC Name: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7,12-dioxo-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SYSTEMATIC NAME: (4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxidanyl-7,12-bis(oxidanylidene)-2,3,4,5,6,8,9,11,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
MOLECULAR FORMULA: C24H36O5
MOLECULAR WEIGHT: 404.53964
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@H](C4)O)C)C
Structure:
CAS RN: 516-76-7
CAS Name: (8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
OPENEYE Name: (8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(1R,4S)-1,4,5-trimethylhexyl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
IUPAC Name: (8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
SYSTEMATIC NAME: (8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
MOLECULAR FORMULA: C28H50O
MOLECULAR WEIGHT: 402.696
SMILES: C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4[C@@]3(CCC(C4)O)C)C
Structure:
CAS RN: 516-59-6
CAS Name: (5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
OPENEYE Name: (5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
IUPAC Name: (5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
SYSTEMATIC NAME: (5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-[(1S)-1-oxidanylethyl]-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
MOLECULAR FORMULA: C21H34O2
MOLECULAR WEIGHT: 318.49346
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)O
Structure:
CAS RN: 504-84-7
CAS Name: 1-isothiocyanato-4-methylsulfonylbutane
OPENEYE Name: 1-isothiocyanato-4-methylsulfonyl-butane
IUPAC Name: 1-isothiocyanato-4-methylsulfonylbutane
SYSTEMATIC NAME: 1-isothiocyanato-4-methylsulfonyl-butane
MOLECULAR FORMULA: C6H11NO2S2
MOLECULAR WEIGHT: 193.28704
SMILES: CS(=O)(=O)CCCCN=C=S
Structure:
CAS RN: 503-83-3
CAS Name: 5-hydroxy-1,2-dihydropyrrol-3-one
OPENEYE Name: 5-hydroxy-1,2-dihydropyrrol-3-one
IUPAC Name: 5-hydroxy-1,2-dihydropyrrol-3-one
SYSTEMATIC NAME: 5-oxidanyl-1,2-dihydropyrrol-3-one
MOLECULAR FORMULA: C4H5NO2
MOLECULAR WEIGHT: 99.088
SMILES: C1C(=O)C=C(N1)O
Structure:
CAS RN: 490-75-5
CAS Name: 3-(carboxymethyl)-2-pyridinecarboxylic acid
OPENEYE Name: 3-(carboxymethyl)pyridine-2-carboxylic acid
IUPAC Name: 3-(carboxymethyl)pyridine-2-carboxylic acid
SYSTEMATIC NAME: 3-(2-hydroxy-2-oxoethyl)pyridine-2-carboxylic acid
MOLECULAR FORMULA: C8H7NO4
MOLECULAR WEIGHT: 181.14548
SMILES: C1=CC(=C(N=C1)C(=O)O)CC(=O)O
Structure:
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