Saturday, December 3, 2011

All Chemical Compounds Information



Product OPENEYE NAME: 6-propyl-4-(4-pyridylmethoxy)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one
CAS Name: 6-propyl-4-(pyridin-4-ylmethoxy)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-pyridinone
IUPAC NAME: 6-propyl-4-(pyridin-4-ylmethoxy)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one
SYSTEMATIC NAME: 6-propyl-4-(pyridin-4-ylmethoxy)-1-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]methyl]pyridin-2-one
MOLECULAR FORMULA: C28H26N6O2
MOLECULAR WEIGHT: 478.54504
SMILES: CCCC1=CC(=CC(=O)N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)OCC5=CC=NC=C5
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Product OPENEYE NAME: 4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxo-piperazin-1-yl]methyl]-4-methyl-imidazol-1-yl]methyl]benzonitrile
CAS Name: 4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxo-1-piperazinyl]methyl]-4-methyl-1-imidazolyl]methyl]benzonitrile
IUPAC NAME: 4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxopiperazin-1-yl]methyl]-4-methylimidazol-1-yl]methyl]benzonitrile
SYSTEMATIC NAME: 4-[[5-[[4-(3-chlorophenyl)-2-(2-methylsulfonylethyl)-5-oxidanylidene-piperazin-1-yl]methyl]-4-methyl-imidazol-1-yl]methyl]benzenecarbonitrile
MOLECULAR FORMULA: C26H28ClN5O3S
MOLECULAR WEIGHT: 526.05022
SMILES: CC1=C(N(C=N1)CC2=CC=C(C=C2)C#N)CN3CC(=O)N(CC3CCS(=O)(=O)C)C4=CC(=CC=C4)Cl
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Product OPENEYE NAME: (2S)-2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxy-ethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4
CAS Name: (2S)-2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxy-1-oxotetradecyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa
IUPAC NAME: (2S)-2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-21-(carboxymethyl)-3-[(1S)-2-chloro-1-hydroxyethyl]-9-ethylidene-12-[(1S)-1-hydroxyethyl]-27-[[(3R)-3-hydroxytetradecanoyl]amino]-2,5,8,11,14,17,20,23,26-nonaoxo-1-oxa-4,
SYSTEMATIC NAME: (2S)-2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-azanylbutyl)-15,24-bis(2-azanylethyl)-3-[(1S)-2-chloranyl-1-oxidanyl-ethyl]-9-ethylidene-21-(2-hydroxy-2-oxoethyl)-12-[(1S)-1-oxidanylethyl]-2,5,8,11,14,17,20,23,26-nonakis(oxidanylidene)-27-[[(3R)-3-oxidan
MOLECULAR FORMULA: C51H87ClN12O19
MOLECULAR WEIGHT: 1207.75848
SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C\C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CCN)CC(=O)O)CCCCN)CCN)[C@H](C)O)[C@@H](C(=O)O)O)[C@@H](CCl)O)O
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Product OPENEYE NAME: 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-6-[(1S)-2-[(1-benzyl-2-methoxy-2-oxo-ethyl)amino]-1-hydroxy-2-oxo-ethyl]-3-(2-chloro-1-hydroxy-ethyl)-9-ethylidene-12-(1-hydroxyethyl)-27-(3-hydroxytetradecanoylamino)-2,5,8,1
CAS Name: 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-12-(1-hydroxyethyl)-6-[(1S)-1-hydroxy-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-27-[(3-hydroxy-1-oxotetradecyl)amino]
IUPAC NAME: 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-12-(1-hydroxyethyl)-6-[(1S)-1-hydroxy-2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-oxoethyl]-27-(3-hydroxytetradecanoylamino)-2,5,
SYSTEMATIC NAME: 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-azanylbutyl)-15,24-bis(2-azanylethyl)-3-(2-chloranyl-1-oxidanyl-ethyl)-9-ethylidene-12-(1-hydroxyethyl)-6-[(1S)-2-[(1-methoxy-1-oxidanylidene-3-phenyl-propan-2-yl)amino]-1-oxidanyl-2-oxidanylidene-ethyl]-2,5,8,1
MOLECULAR FORMULA: C61H98ClN13O20
MOLECULAR WEIGHT: 1368.95892
SMILES: CCCCCCCCCCCC(CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C\C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CCN)CC(=O)O)CCCCN)CCN)C(C)O)[C@@H](C(=O)NC(CC2=CC=CC=C2)C(=O)OC)O)C(CCl)O)O
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Product OPENEYE NAME: 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-(2-chloro-1-hydroxy-ethyl)-9-ethylidene-12-(1-hydroxyethyl)-6-[(1S)-1-hydroxy-2-[(2-methoxy-2-oxo-ethyl)amino]-2-oxo-ethyl]-27-(3-hydroxytetradecanoylamino)-2,5,8,11,14,17,2
CAS Name: 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-12-(1-hydroxyethyl)-6-[(1S)-1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-27-[(3-hydroxy-1-oxotetradecyl)amino]-2,5,8,11,14,17
IUPAC NAME: 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-aminobutyl)-15,24-bis(2-aminoethyl)-3-(2-chloro-1-hydroxyethyl)-9-ethylidene-12-(1-hydroxyethyl)-6-[(1S)-1-hydroxy-2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-27-(3-hydroxytetradecanoylamino)-2,5,8,11,14,17,20,2
SYSTEMATIC NAME: 2-[(3S,6S,9E,12S,15S,18S,21S,24R,27S)-18-(4-azanylbutyl)-15,24-bis(2-azanylethyl)-3-(2-chloranyl-1-oxidanyl-ethyl)-9-ethylidene-12-(1-hydroxyethyl)-6-[(1S)-2-[(2-methoxy-2-oxidanylidene-ethyl)amino]-1-oxidanyl-2-oxidanylidene-ethyl]-2,5,8,11,14,17,20,23,2
MOLECULAR FORMULA: C54H92ClN13O20
MOLECULAR WEIGHT: 1278.83638
SMILES: CCCCCCCCCCCC(CC(=O)N[C@H]1COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)/C(=C\C)/NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC1=O)CCN)CC(=O)O)CCCCN)CCN)C(C)O)[C@@H](C(=O)NCC(=O)OC)O)C(CCl)O)O
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Product OPENEYE NAME: 7-[[3-fluoro-5-(3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)phenyl]sulfanylmethyl]-4-(3-furyl)quinoline-2-carbonitrile
CAS Name: 7-[[[3-fluoro-5-(3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)phenyl]thio]methyl]-4-(3-furanyl)-2-quinolinecarbonitrile
IUPAC NAME: 7-[[3-fluoro-5-(3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl)phenyl]sulfanylmethyl]-4-(furan-3-yl)quinoline-2-carbonitrile
SYSTEMATIC NAME: 7-[[3-fluoranyl-5-(3-oxidanyl-6,8-dioxabicyclo[3.2.1]octan-3-yl)phenyl]sulfanylmethyl]-4-(furan-3-yl)quinoline-2-carbonitrile
MOLECULAR FORMULA: C27H21FN2O4S
MOLECULAR WEIGHT: 488.530043
SMILES: C1C2COC(O2)CC1(C3=CC(=CC(=C3)SCC4=CC5=NC(=CC(=C5C=C4)C6=COC=C6)C#N)F)O
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Product OPENEYE NAME: 2-(1-naphthyl)-1-[4-[[4-(3-piperidylmethylamino)butylamino]methyl]-1-piperidyl]ethanone
CAS Name: 2-(1-naphthalenyl)-1-[4-[[4-(3-piperidinylmethylamino)butylamino]methyl]-1-piperidinyl]ethanone
IUPAC NAME: 2-naphthalen-1-yl-1-[4-[[4-(piperidin-3-ylmethylamino)butylamino]methyl]piperidin-1-yl]ethanone
SYSTEMATIC NAME: 2-naphthalen-1-yl-1-[4-[[4-(piperidin-3-ylmethylamino)butylamino]methyl]piperidin-1-yl]ethanone
MOLECULAR FORMULA: C28H42N4O
MOLECULAR WEIGHT: 450.65928
SMILES: C1CC(CNC1)CNCCCCNCC2CCN(CC2)C(=O)CC3=CC=CC4=CC=CC=C43
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Product OPENEYE NAME: 3-methyl-5-[(4-methylpiperazin-1-yl)-(p-tolyl)methyl]isothiazole
CAS Name: 3-methyl-5-[(4-methylphenyl)-(4-methyl-1-piperazinyl)methyl]isothiazole
IUPAC NAME: 3-methyl-5-[(4-methylphenyl)-(4-methylpiperazin-1-yl)methyl]-1,2-thiazole
SYSTEMATIC NAME: 3-methyl-5-[(4-methylphenyl)-(4-methylpiperazin-1-yl)methyl]-1,2-thiazole
MOLECULAR FORMULA: C17H23N3S
MOLECULAR WEIGHT: 301.44962
SMILES: CC1=CC=C(C=C1)C(C2=CC(=NS2)C)N3CCN(CC3)C
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Product OPENEYE NAME: 5-[(4-isopropylphenyl)-piperazin-1-yl-methyl]-3-methyl-isothiazole
CAS Name: 3-methyl-5-[1-piperazinyl-(4-propan-2-ylphenyl)methyl]isothiazole
IUPAC NAME: 3-methyl-5-[piperazin-1-yl-(4-propan-2-ylphenyl)methyl]-1,2-thiazole
SYSTEMATIC NAME: 3-methyl-5-[piperazin-1-yl-(4-propan-2-ylphenyl)methyl]-1,2-thiazole
MOLECULAR FORMULA: C18H25N3S
MOLECULAR WEIGHT: 315.4762
SMILES: CC1=NSC(=C1)C(C2=CC=C(C=C2)C(C)C)N3CCNCC3
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Product OPENEYE NAME: 3-methyl-5-[(4-methylpiperazin-1-yl)-(4-phenoxyphenyl)methyl]isothiazole
CAS Name: 3-methyl-5-[(4-methyl-1-piperazinyl)-(4-phenoxyphenyl)methyl]isothiazole
IUPAC NAME: 3-methyl-5-[(4-methylpiperazin-1-yl)-(4-phenoxyphenyl)methyl]-1,2-thiazole
SYSTEMATIC NAME: 3-methyl-5-[(4-methylpiperazin-1-yl)-(4-phenoxyphenyl)methyl]-1,2-thiazole
MOLECULAR FORMULA: C22H25N3OS
MOLECULAR WEIGHT: 379.5184
SMILES: CC1=NSC(=C1)C(C2=CC=C(C=C2)OC3=CC=CC=C3)N4CCN(CC4)C
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Product OPENEYE NAME: sodium (2S)-6-[[(E)-2-cyclohexylvinyl]carbamoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CAS Name: sodium (2S)-6-[[[[(E)-2-cyclohexylethenyl]amino]-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
IUPAC NAME: sodium (2S)-6-[[(E)-2-cyclohexylethenyl]carbamoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SYSTEMATIC NAME: sodium (2S)-6-[[(E)-2-cyclohexylethenyl]carbamoylamino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
MOLECULAR FORMULA: C17H24N3NaO4S
MOLECULAR WEIGHT: 389.44493
SMILES: CC1([C@@H](N2C(S1)C(C2=O)NC(=O)N/C=C/C3CCCCC3)C(=O)[O-])C.[Na+]
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Product OPENEYE NAME: (2S)-6-[[(E)-2-cyclohexylvinyl]carbamoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CAS Name: (2S)-6-[[[[(E)-2-cyclohexylethenyl]amino]-oxomethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
IUPAC NAME: (2S)-6-[[(E)-2-cyclohexylethenyl]carbamoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SYSTEMATIC NAME: (2S)-6-[[(E)-2-cyclohexylethenyl]carbamoylamino]-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
MOLECULAR FORMULA: C17H25N3O4S
MOLECULAR WEIGHT: 367.4631
SMILES: CC1([C@@H](N2C(S1)C(C2=O)NC(=O)N/C=C/C3CCCCC3)C(=O)O)C
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Product OPENEYE NAME: methyl (2S)-2-[[(1R,3S)-1-(4-hydroxy-3,5-dimethoxy-phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-2-phenyl-acetate
CAS Name: (2S)-2-[[[(1R,3S)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-oxomethyl]amino]-2-phenylacetic acid methyl ester
IUPAC NAME: methyl (2S)-2-[[(1R,3S)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-2-phenylacetate
SYSTEMATIC NAME: methyl (2S)-2-[[(1R,3S)-1-(3,5-dimethoxy-4-oxidanyl-phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]carbonylamino]-2-phenyl-ethanoate
MOLECULAR FORMULA: C29H29N3O6
MOLECULAR WEIGHT: 515.55706
SMILES: COC1=CC(=CC(=C1O)OC)[C@@H]2C3=C(C[C@H](N2)C(=O)N[C@@H](C4=CC=CC=C4)C(=O)OC)C5=CC=CC=C5N3
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Product OPENEYE NAME: methyl (2S)-2-[[(1R,3S)-1-(4-hydroxy-3,5-dimethoxy-phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
CAS Name: (2S)-2-[[[(1R,3S)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-oxomethyl]amino]-3-(1H-indol-3-yl)propanoic acid methyl ester
IUPAC NAME: methyl (2S)-2-[[(1R,3S)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SYSTEMATIC NAME: methyl (2S)-2-[[(1R,3S)-1-(3,5-dimethoxy-4-oxidanyl-phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]carbonylamino]-3-(1H-indol-3-yl)propanoate
MOLECULAR FORMULA: C32H32N4O6
MOLECULAR WEIGHT: 568.61968
SMILES: COC1=CC(=CC(=C1O)OC)[C@@H]2C3=C(C[C@H](N2)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)OC)C6=CC=CC=C6N3
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Product OPENEYE NAME: methyl (2S)-2-[[(1R,3S)-1-(4-hydroxy-3,5-dimethoxy-phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CAS Name: (2S)-2-[[[(1R,3S)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-oxomethyl]amino]-3-(4-hydroxyphenyl)propanoic acid methyl ester
IUPAC NAME: methyl (2S)-2-[[(1R,3S)-1-(4-hydroxy-3,5-dimethoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]-3-(4-hydroxyphenyl)propanoate
SYSTEMATIC NAME: methyl (2S)-2-[[(1R,3S)-1-(3,5-dimethoxy-4-oxidanyl-phenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]carbonylamino]-3-(4-hydroxyphenyl)propanoate
MOLECULAR FORMULA: C30H31N3O7
MOLECULAR WEIGHT: 545.58304
SMILES: COC1=CC(=CC(=C1O)OC)[C@@H]2C3=C(C[C@H](N2)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)OC)C5=CC=CC=C5N3
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