Thursday, December 1, 2011

All Chemical Compounds Information



Product OPENEYE NAME:
CAS Name:
IUPAC NAME:
SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H21N6O12P2-
MOLECULAR WEIGHT: 539.307762
SMILES: C1[C@@H]([C@H]2COP(=O)(OP(=O)(OC[C@@H]3[C@H]([C@H]([C@@H](O3)[N+]4=C(C5=C(N=C4)N([C@@H]1O2)C(=N5)N)N)O)O)[O-])[O-])O
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Product OPENEYE NAME: 1-[6-(hydroxyamino)-6-oxo-hexyl]-3-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]urea
CAS Name: N-hydroxy-6-[[oxo-[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]anilino]methyl]amino]hexanamide
IUPAC NAME: N-hydroxy-6-[[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]hexanamide
SYSTEMATIC NAME: N-oxidanyl-6-[[3-[5-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]carbamoylamino]hexanamide
MOLECULAR FORMULA: C21H21F3N4O4
MOLECULAR WEIGHT: 450.41105
SMILES: C1=CC(=CC(=C1)NC(=O)NCCCCCC(=O)NO)C2=NC3=C(O2)C=CC(=C3)C(F)(F)F
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Product OPENEYE NAME:
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MOLECULAR FORMULA: C15H19BrN5O12P2-
MOLECULAR WEIGHT: 603.189182
SMILES: C1[C@@H]([C@H]2COP(=O)(OP(=O)(OC[C@@H]3[C@H]([C@H]([C@@H](O3)[N+]4=C(C5=C(N=C4)N([C@@H]1O2)C(=N5)Br)N)O)O)[O-])[O-])O
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Product OPENEYE NAME:
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MOLECULAR FORMULA: C24H26O5
MOLECULAR WEIGHT: 394.46024
SMILES: CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(=O)[C@H]5CCCC[C@H]5O4
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Product OPENEYE NAME:
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SYSTEMATIC NAME:
MOLECULAR FORMULA: C24H26O5
MOLECULAR WEIGHT: 394.46024
SMILES: CCCC1=CC(=O)OC2=C1C3=C(C=CC(O3)(C)C)C4=C2C(=O)[C@H]5CCCC[C@@H]5O4
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Product OPENEYE NAME: 4-amino-2-[3-(trifluoromethyl)anilino]benzoic acid
CAS Name: 4-amino-2-[3-(trifluoromethyl)anilino]benzoic acid
IUPAC NAME: 4-amino-2-[3-(trifluoromethyl)anilino]benzoic acid
SYSTEMATIC NAME: 4-azanyl-2-[[3-(trifluoromethyl)phenyl]amino]benzoic acid
MOLECULAR FORMULA: C14H11F3N2O2
MOLECULAR WEIGHT: 296.24455
SMILES: C1=CC(=CC(=C1)NC2=C(C=CC(=C2)N)C(=O)O)C(F)(F)F
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Product OPENEYE NAME: (4-chlorophenyl)-[3-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]methanone
CAS Name: (4-chlorophenyl)-[3-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]methanone
IUPAC NAME: (4-chlorophenyl)-[3-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]methanone
SYSTEMATIC NAME: (4-chlorophenyl)-[3-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]methanone
MOLECULAR FORMULA: C30H33ClN2O3
MOLECULAR WEIGHT: 505.04762
SMILES: COC1=CC=CC=C1OC2=CC=CC=C2CN3CCC4(CC3)CCN(CC4)C(=O)C5=CC=C(C=C5)Cl
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Product OPENEYE NAME: [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[3-[4-[3-[bis(cyclohexylmethyl)amino]propyl]piperazin-1-yl]propylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
CAS Name: acetic acid [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[[3-[4-[3-[bis(cyclohexylmethyl)amino]propyl]-1-piperazinyl]propylamino]-oxomethyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] ester
IUPAC NAME: [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[3-[4-[3-[bis(cyclohexylmethyl)amino]propyl]piperazin-1-yl]propylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] acetate
SYSTEMATIC NAME: [(3S,4aR,6aR,6bS,8aS,11R,12S,12aS,14aR,14bR)-8a-[3-[4-[3-[bis(cyclohexylmethyl)amino]propyl]piperazin-1-yl]propylcarbamoyl]-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl] ethanoate
MOLECULAR FORMULA: C56H96N4O3
MOLECULAR WEIGHT: 873.38644
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)C)C)C)[C@@H]2[C@H]1C)C)C(=O)NCCCN6CCN(CC6)CCCN(CC7CCCCC7)CC8CCCCC8
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Product OPENEYE NAME:
CAS Name:
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SYSTEMATIC NAME:
MOLECULAR FORMULA: C38H42N6O4
MOLECULAR WEIGHT: 646.77788
SMILES: CN(C)CCCNCCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)CCNCCCN(C)C)C1=O
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Product OPENEYE NAME: 2-[3-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-9-carbonyl]benzoic acid
CAS Name: 2-[[3-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]-oxomethyl]benzoic acid
IUPAC NAME: 2-[3-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecane-9-carbonyl]benzoic acid
SYSTEMATIC NAME: 2-[[3-[[2-(2-methoxyphenoxy)phenyl]methyl]-3,9-diazaspiro[5.5]undecan-9-yl]carbonyl]benzoic acid
MOLECULAR FORMULA: C31H34N2O5
MOLECULAR WEIGHT: 514.61206
SMILES: COC1=CC=CC=C1OC2=CC=CC=C2CN3CCC4(CC3)CCN(CC4)C(=O)C5=CC=CC=C5C(=O)O
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Product OPENEYE NAME: 7-[4-[4-[1-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-prop-2-enoyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetoxy-ethoxy]-4-oxo-butanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid
CAS Name: 7-[4-[4-[1-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-(1-oxoprop-2-enoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethoxy]-1,4-dioxobutyl]-1-piperazinyl]-1-cyclopropyl-6-fluoro-4-oxo-3-quinolinecarboxylic acid
IUPAC NAME: 7-[4-[4-[1-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-prop-2-enoyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxyethoxy]-4-oxobutanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
SYSTEMATIC NAME: 7-[4-[4-[1-[(3aS,5R,6S,6aS)-2,2-dimethyl-6-prop-2-enoyloxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-acetyloxy-ethoxy]-4-oxidanylidene-butanoyl]piperazin-1-yl]-1-cyclopropyl-6-fluoranyl-4-oxidanylidene-quinoline-3-carboxylic acid
MOLECULAR FORMULA: C35H40FN3O13
MOLECULAR WEIGHT: 729.702803
SMILES: CC(=O)OCC([C@@H]1[C@@H]([C@H]2[C@@H](O1)OC(O2)(C)C)OC(=O)C=C)OC(=O)CCC(=O)N3CCN(CC3)C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C6CC6)F
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Product OPENEYE NAME:
CAS Name:
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SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H19BrN5O13P2-
MOLECULAR WEIGHT: 619.188582
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=[N+](C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)[O-])[O-])O)O)N)N=C3Br)O)O
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Product OPENEYE NAME:
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SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H21BrN5O13P2+
MOLECULAR WEIGHT: 621.204462
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=[N+](C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)N)N=C3Br)O)O
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Product OPENEYE NAME:
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SYSTEMATIC NAME:
MOLECULAR FORMULA: C21H24N5O13P2-
MOLECULAR WEIGHT: 616.388482
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=[N+](C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)[O-])[O-])O)O)N)N=C3C6=CC=CC=C6)O)O
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Product OPENEYE NAME:
CAS Name:
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SYSTEMATIC NAME:
MOLECULAR FORMULA: C15H21N6O13P2-
MOLECULAR WEIGHT: 555.307162
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=[N+](C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)[O-])[O-])O)O)N)N=C3N)O)O
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Product OPENEYE NAME:
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MOLECULAR FORMULA: C15H23N6O13P2+
MOLECULAR WEIGHT: 557.323042
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=[N+](C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(OP(=O)(O1)O)O)O)O)N)N=C3N)O)O
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