Product OPENEYE NAME: 2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid
CAS Name: 2-[[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid
IUPAC NAME: 2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid
SYSTEMATIC NAME: 2-[4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid
MOLECULAR FORMULA: C26H45NO6S
MOLECULAR WEIGHT: 499.7036
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
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Product OPENEYE NAME: 2-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid
CAS Name: 2-[[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]ethanesulfonic acid
IUPAC NAME: 2-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid
SYSTEMATIC NAME: 2-[4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoylamino]ethanesulfonic acid
MOLECULAR FORMULA: C26H45NO5S
MOLECULAR WEIGHT: 483.7042
SMILES: CC(CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C
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Product OPENEYE NAME: (8S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CAS Name: (8S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
IUPAC NAME: (8S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
SYSTEMATIC NAME: (8S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
MOLECULAR FORMULA: C18H24O2
MOLECULAR WEIGHT: 272.38196
SMILES: CC12CCC3[C@@H](C1CC[C@@H]2O)CCC4=C3C=CC(=C4)O
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Product OPENEYE NAME: 3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
CAS Name: 3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
IUPAC NAME: 3-hydroxy-13-methyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
SYSTEMATIC NAME: 13-methyl-3-oxidanyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthren-17-one
MOLECULAR FORMULA: C18H18O2
MOLECULAR WEIGHT: 266.33432
SMILES: CC12CCC3=C(C1CCC2=O)C=CC4=C3C=CC(=C4)O
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Product OPENEYE NAME: ethyl-[N-(p-tolylsulfonyl)anilino]mercury
CAS Name: ethyl-(N-(4-methylphenyl)sulfonylanilino)mercury
IUPAC NAME: ethyl-(N-(4-methylphenyl)sulfonylanilino)mercury
SYSTEMATIC NAME: ethyl-[(4-methylphenyl)sulfonyl-phenyl-amino]mercury
MOLECULAR FORMULA: C15H17HgNO2S
MOLECULAR WEIGHT: 475.95598
SMILES: CC[Hg]N(C1=CC=CC=C1)S(=O)(=O)C2=CC=C(C=C2)C
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Product OPENEYE NAME: 3-(6-methoxy-2-naphthyl)-2,2-dimethyl-pentanoic acid
CAS Name: 3-(6-methoxy-2-naphthalenyl)-2,2-dimethylpentanoic acid
IUPAC NAME: 3-(6-methoxynaphthalen-2-yl)-2,2-dimethylpentanoic acid
SYSTEMATIC NAME: 3-(6-methoxynaphthalen-2-yl)-2,2-dimethyl-pentanoic acid
MOLECULAR FORMULA: C18H22O3
MOLECULAR WEIGHT: 286.36548
SMILES: CCC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(C)(C)C(=O)O
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Product OPENEYE NAME: 3-ethyl-2,4-dimethyl-1H-pyrrole
CAS Name: 3-ethyl-2,4-dimethyl-1H-pyrrole
IUPAC NAME: 3-ethyl-2,4-dimethyl-1H-pyrrole
SYSTEMATIC NAME: 3-ethyl-2,4-dimethyl-1H-pyrrole
MOLECULAR FORMULA: C8H13N
MOLECULAR WEIGHT: 123.19552
SMILES: CCC1=C(NC=C1C)C
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Product OPENEYE NAME: 3-acetyltetrahydrofuran-2-one
CAS Name: 3-acetyl-2-oxolanone
IUPAC NAME: 3-acetyloxolan-2-one
SYSTEMATIC NAME: 3-ethanoyloxolan-2-one
MOLECULAR FORMULA: C6H8O3
MOLECULAR WEIGHT: 128.12592
SMILES: CC(=O)C1CCOC1=O
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Product OPENEYE NAME: trinitromethane
CAS Name: trinitromethane
IUPAC NAME: trinitromethane
SYSTEMATIC NAME: trinitromethane
MOLECULAR FORMULA: CHN3O6
MOLECULAR WEIGHT: 151.03514
SMILES: C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
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Product OPENEYE NAME: 7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol
CAS Name: 7,11b-dihydro-6H-indeno[2,1-c][1]benzopyran-3,4,6a,9,10-pentol
IUPAC NAME: 7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol
SYSTEMATIC NAME: 7,11b-dihydro-6H-indeno[2,1-c]chromene-3,4,6a,9,10-pentol
MOLECULAR FORMULA: C16H14O6
MOLECULAR WEIGHT: 302.27876
SMILES: C1C2=CC(=C(C=C2C3C1(COC4=C3C=CC(=C4O)O)O)O)O
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Product OPENEYE NAME: 4-(1,5-dimethyl-3-oxo-2-phenyl-pyrazol-4-yl)-1,5-dimethyl-2-phenyl-pyrazol-3-one
CAS Name: 4-(1,5-dimethyl-3-oxo-2-phenyl-4-pyrazolyl)-1,5-dimethyl-2-phenyl-3-pyrazolone
IUPAC NAME: 4-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-1,5-dimethyl-2-phenylpyrazol-3-one
SYSTEMATIC NAME: 4-(1,5-dimethyl-3-oxidanylidene-2-phenyl-pyrazol-4-yl)-1,5-dimethyl-2-phenyl-pyrazol-3-one
MOLECULAR FORMULA: C22H22N4O2
MOLECULAR WEIGHT: 374.43568
SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)C3=C(N(N(C3=O)C4=CC=CC=C4)C)C
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Product OPENEYE NAME: 10-hydroxy-1,2,3-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
CAS Name: 10-hydroxy-1,2,3-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
IUPAC NAME: 10-hydroxy-1,2,3-trimethoxy-7-(methylamino)-6,7-dihydro-5H-benzo[a]heptalen-9-one
SYSTEMATIC NAME: 1,2,3-trimethoxy-7-(methylamino)-10-oxidanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one
MOLECULAR FORMULA: C20H23NO5
MOLECULAR WEIGHT: 357.40032
SMILES: CNC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)O)OC)OC)OC
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Product OPENEYE NAME: 2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one
CAS Name: 2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c][1]benzopyran-5-one
IUPAC NAME: 2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one
SYSTEMATIC NAME: 2-methoxy-2-methyl-4-phenyl-3,4-dihydropyrano[3,2-c]chromen-5-one
MOLECULAR FORMULA: C20H18O4
MOLECULAR WEIGHT: 322.35452
SMILES: CC1(CC(C2=C(O1)C3=CC=CC=C3OC2=O)C4=CC=CC=C4)OC
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Product OPENEYE NAME: (5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one
CAS Name: (5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-isobenzofuro[5,6-f][1,3]benzodioxol-8-one
IUPAC NAME: (5R,5aR,8aR,9R)-5-hydroxy-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
SYSTEMATIC NAME: (5R,5aR,8aR,9R)-5-oxidanyl-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one
MOLECULAR FORMULA: C22H22O8
MOLECULAR WEIGHT: 414.40528
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O
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Product OPENEYE NAME: disodium 2-(3-oxido-6-oxo-xanthen-9-yl)benzoate
CAS Name: disodium 2-(3-oxido-6-oxo-9-xanthenyl)benzoate
IUPAC NAME: disodium 2-(3-oxido-6-oxoxanthen-9-yl)benzoate
SYSTEMATIC NAME: disodium 2-(3-oxidanidyl-6-oxidanylidene-xanthen-9-yl)benzoate
MOLECULAR FORMULA: C20H10Na2O5
MOLECULAR WEIGHT: 376.26994
SMILES: C1=CC=C(C(=C1)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)[O-])C(=O)[O-].[Na+].[Na+]
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Product OPENEYE NAME: 2-[2-(dimethylamino)ethoxy]ethyl phenothiazine-10-carboxylate hydrochloride
CAS Name: 10-phenothiazinecarboxylic acid 2-[2-(dimethylamino)ethoxy]ethyl ester hydrochloride
IUPAC NAME: 2-[2-(dimethylamino)ethoxy]ethyl phenothiazine-10-carboxylate hydrochloride
SYSTEMATIC NAME: 2-[2-(dimethylamino)ethoxy]ethyl phenothiazine-10-carboxylate hydrochloride
MOLECULAR FORMULA: C19H23ClN2O3S
MOLECULAR WEIGHT: 394.91552
SMILES: CN(C)CCOCCOC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31.Cl
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Product OPENEYE NAME: 2-[2-(dimethylamino)ethoxy]ethyl phenothiazine-10-carboxylate
CAS Name: 10-phenothiazinecarboxylic acid 2-[2-(dimethylamino)ethoxy]ethyl ester
IUPAC NAME: 2-[2-(dimethylamino)ethoxy]ethyl phenothiazine-10-carboxylate
SYSTEMATIC NAME: 2-[2-(dimethylamino)ethoxy]ethyl phenothiazine-10-carboxylate
MOLECULAR FORMULA: C19H22N2O3S
MOLECULAR WEIGHT: 358.45458
SMILES: CN(C)CCOCCOC(=O)N1C2=CC=CC=C2SC3=CC=CC=C31
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Product OPENEYE NAME: (3S,4R)-7-(dihydroxymethylene)-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione
CAS Name: (3S,4R)-7-(dihydroxymethylidene)-3,4,5-trimethyl-3,4-dihydro-2-benzopyran-6,8-dione
IUPAC NAME: (3S,4R)-7-(dihydroxymethylidene)-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione
SYSTEMATIC NAME: (3S,4R)-7-[bis(oxidanyl)methylidene]-3,4,5-trimethyl-3,4-dihydroisochromene-6,8-dione
MOLECULAR FORMULA: C13H14O5
MOLECULAR WEIGHT: 250.24726
SMILES: C[C@H]1[C@@H](OC=C2C1=C(C(=O)C(=C(O)O)C2=O)C)C
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