 | | XU5 | | Name: | (2S,4R)-4-(2-chlorophenyl)sulfonyl-N-[1-(iminomethyl)cyclopropyl]-1-[1-(4-methylphenyl)cyclopropyl]carbonyl-pyrrolidine-2-carboxamide | | Formula: | C26 H28 Cl N3 O4 S | | SMILES: | O=S(=O)(c1ccccc1Cl)C5CC(C(=O)NC2(C=[N@H])CC2)N(C(=O)C4(c3ccc(cc3)C)CC4)C5 | | InChi: | InChI=1S/C26H28ClN3O4S/c1-17-6-8-18(9-7-17)26(12-13-26)24(32)30-15-19(35(33,34)22-5-3-2-4-20(22)27)14-21(30)23(31)29-25(16-28)10-11-25/h2-9,16,19,21,28H,10-15H2,1H3,(H,29,31)/b28-16+/t19-,21+/m1/s1 | | Definition date: | 2010-10-15 | | Last modified: | 2011-06-04 | | Identifier: | (4R)-4-[(2-chlorophenyl)sulfonyl]-N-{1-[(E)-iminomethyl]cyclopropyl}-1-{[1-(4-methylphenyl)cyclopropyl]carbonyl}-L-prolinamide |
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 | | MYP | | Name: | 4-MORPHOLIN-4-YL-PIPERIDINE-1-CARBOXYLIC ACID [1-(3-BENZENESULFONYL-1-PROPYL-ALLYLCARBAMOYL)-2-PHENYLETHYL]-AMIDE | | Formula: | C31 H42 N4 O5 S | | SMILES: | O=S(=O)(c1ccccc1)/C=C/C(NC(=O)C(NC(=O)N3CCC(N2CCOCC2)CC3)Cc4ccccc4)CCC | | InChi: | InChI=1S/C31H42N4O5S/c1-2-9-26(16-23-41(38,39)28-12-7-4-8-13-28)32-30(36)29(24-25-10-5-3-6-11-25)33-31(37)35-17-14-27(15-18-35)34-19-21-40-22-20-34/h3-8,10-13,16,23,26-27,29H,2,9,14-15,17-22,24H2,1H3,(H,32,36)(H,33,37)/t26-,29-/m0/s1 | | Definition date: | 2002-10-07 | | Last modified: | 2011-06-04 | | Identifier: | Nalpha-[(4-morpholin-4-ylpiperidin-1-yl)carbonyl]-N-{(1S)-1-[(E)-2-(phenylsulfonyl)ethenyl]butyl}-L-phenylalaninamide |
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 | | MZ2 | | Name: | (2E)-N-[(1S,2R)-1-BENZYL-2-HYDROXY-3-{(2-THIENYLMETHYL)[(2,4,5-TRIFLUOROPHENYL)SULFONYL]AMINO}PROPYL]-4,4,4-TRIFLUORO-3-METHYLBUT-2-ENAMIDE | | Formula: | C26 H24 F6 N2 O4 S2 | | SMILES: | O=S(=O)(N(Cc1sccc1)CC(O)C(NC(=O)C=C(/C)C(F)(F)F)Cc2ccccc2)c3cc(F)c(F)cc3F | | InChi: | InChI=1S/C26H24F6N2O4S2/c1-16(26(30,31)32)10-25(36)33-22(11-17-6-3-2-4-7-17)23(35)15-34(14-18-8-5-9-39-18)40(37,38)24-13-20(28)19(27)12-21(24)29/h2-10,12-13,22-23,35H,11,14-15H2,1H3,(H,33,36)/b16-10+/t22-,23+/m0/s1 | | Definition date: | 2007-07-12 | | Last modified: | 2011-06-04 | | Identifier: | (2E)-N-[(1S,2R)-1-benzyl-2-hydroxy-3-{(thiophen-2-ylmethyl)[(2,4,5-trifluorophenyl)sulfonyl]amino}propyl]-4,4,4-trifluoro-3-methylbut-2-enamide |
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 | | QQ1 | | Name: | 2-[3-(CYCLOHEXYLMETHYL)-5-PHENYL-IMIDAZOL-4-YL]-[1,3]THIAZOLO[4,5-E]PYRIMIDIN-7-AMINE | | Formula: | C21 H22 N6 S | | SMILES: | n1c(c2nc(sc2nc1)c3c(ncn3CC4CCCCC4)c5ccccc5)N | | InChi: | InChI=1S/C21H22N6S/c22-19-17-20(24-12-23-19)28-21(26-17)18-16(15-9-5-2-6-10-15)25-13-27(18)11-14-7-3-1-4-8-14/h2,5-6,9-10,12-14H,1,3-4,7-8,11H2,(H2,22,23,24) | | Definition date: | 2009-08-18 | | Last modified: | 2011-06-04 | | Identifier: | 2-[1-(cyclohexylmethyl)-4-phenyl-1H-imidazol-5-yl][1,3]thiazolo[5,4-d]pyrimidin-7-amine |
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 | | KJZ | | Name: | [(2E)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(naphthalen-1-ylmethylidene)hydrazino]acetic acid | | Formula: | C23 H20 Cl N3 O4 | | SMILES: | Clc3ccccc3NC(=O)CCC(=O)N(/N=C/c2c1ccccc1ccc2)CC(=O)O | | InChi: | InChI=1S/C23H20ClN3O4/c24-19-10-3-4-11-20(19)26-21(28)12-13-22(29)27(15-23(30)31)25-14-17-8-5-7-16-6-1-2-9-18(16)17/h1-11,14H,12-13,15H2,(H,26,28)(H,30,31)/b25-14+ | | Definition date: | 2010-04-21 | | Last modified: | 2011-06-04 | | Identifier: | [(2E)-1-{4-[(2-chlorophenyl)amino]-4-oxobutanoyl}-2-(naphthalen-1-ylmethylidene)hydrazinyl]acetic acid |
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 | | 809 | | Name: | 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione | | Formula: | C19 H15 Cl N2 O3 | | SMILES: | Clc4ccccc4c2c1C(=O)NC(=O)c1c3c(c2)n(cc3CCO)C | | InChi: | InChI=1S/C19H15ClN2O3/c1-22-9-10(6-7-23)15-14(22)8-12(11-4-2-3-5-13(11)20)16-17(15)19(25)21-18(16)24/h2-5,8-9,23H,6-7H2,1H3,(H,21,24,25) | | Definition date: | 2008-04-09 | | Last modified: | 2011-06-04 | | Identifier: | 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione |
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 | | SCB | | Name: | 2-CHLORO-5-(5-{(E)-[(2Z)-3-(2-METHOXYETHYL)-4-OXO-2-(PHENYLIMINO)-1,3-THIAZOLIDIN-5-YLIDENE]METHYL}-2-FURYL)BENZOIC ACID | | Formula: | C24 H19 Cl N2 O5 S | | SMILES: | Clc1ccc(cc1C(=O)O)c2oc(cc2)/C=C4/S/C(=Nc3ccccc3)N(C4=O)CCOC | | InChi: | InChI=1S/C24H19ClN2O5S/c1-31-12-11-27-22(28)21(33-24(27)26-16-5-3-2-4-6-16)14-17-8-10-20(32-17)15-7-9-19(25)18(13-15)23(29)30/h2-10,13-14H,11-12H2,1H3,(H,29,30)/b21-14+,26-24- | | Definition date: | 2006-04-10 | | Last modified: | 2011-06-04 | | Identifier: | 2-chloro-5-(5-{(E)-[(2Z)-3-(2-methoxyethyl)-4-oxo-2-(phenylimino)-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid |
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 | | OSA | | Name: | 7-amino-4-hydroxy-3-[(E)-(5-hydroxy-7-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid | | Formula: | C20 H15 N3 O8 S2 | | SMILES: | O=S(=O)(O)c4cc3cc(/N=N/c2c(O)c1c(cc(cc1)N)cc2S(=O)(=O)O)ccc3c(O)c4 | | InChi: | InChI=1S/C20H15N3O8S2/c21-12-1-3-16-10(5-12)8-18(33(29,30)31)19(20(16)25)23-22-13-2-4-15-11(6-13)7-14(9-17(15)24)32(26,27)28/h1-9,24-25H,21H2,(H,26,27,28)(H,29,30,31)/b23-22+ | | Definition date: | 2010-06-02 | | Last modified: | 2011-06-04 | | Identifier: | 7-amino-4-hydroxy-3-[(E)-(5-hydroxy-7-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid |
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 | | R88 | | Name: | (4-BROMOPHENYL)[4-({(2E)-4-[CYCLOPROPYL(METHYL)AMINO]BUT-2-ENYL}OXY)PHENYL]METHANONE | | Formula: | C21 H22 Br N O2 | | SMILES: | Brc1ccc(cc1)C(=O)c3ccc(OC/C=C/CN(C)C2CC2)cc3 | | InChi: | InChI=1S/C21H22BrNO2/c1-23(19-10-11-19)14-2-3-15-25-20-12-6-17(7-13-20)21(24)16-4-8-18(22)9-5-16/h2-9,12-13,19H,10-11,14-15H2,1H3/b3-2+ | | Definition date: | 2002-08-24 | | Last modified: | 2011-06-04 | | Identifier: | (4-bromophenyl)[4-({(2E)-4-[cyclopropyl(methyl)amino]but-2-en-1-yl}oxy)phenyl]methanone |
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 | | OST | | Name: | METHYL (2Z)-3-METHOXY-2-{2-[(E)-2-PHENYLVINYL]PHENYL}ACRYLATE | | Formula: | C19 H18 O3 | | SMILES: | O=C(OC)C(=COC)c2ccccc2C=Cc1ccccc1 | | InChi: | InChI=1S/C19H18O3/c1-21-14-18(19(20)22-2)17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-14H,1-2H3/b13-12+,18-14+ | | Definition date: | 2005-08-04 | | Last modified: | 2011-06-04 | | Identifier: | methyl (2E)-3-methoxy-2-{2-[(E)-2-phenylethenyl]phenyl}prop-2-enoate |
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 | | N4D | | Name: | N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide | | Formula: | C20 H18 N6 O | | SMILES: | O=C(NC)c1cc(c(cc1)C)Nc2ncnc3c2cnn3c4ccccc4 | | InChi: | InChI=1S/C20H18N6O/c1-13-8-9-14(20(27)21-2)10-17(13)25-18-16-11-24-26(19(16)23-12-22-18)15-6-4-3-5-7-15/h3-12H,1-2H3,(H,21,27)(H,22,23,25) | | Definition date: | 2008-03-16 | | Last modified: | 2011-06-04 | | Identifier: | N,4-dimethyl-3-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzamide |
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 | | KOU | | Name: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine | | Formula: | C11 H15 N2 O8 P | | SMILES: | O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CO | | InChi: | InChI=1S/C11H15N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-3,9,14-15H,4-5H2,1H3,(H,16,17)(H2,18,19,20)/b13-3+/t9-/m0/s1 | | Definition date: | 2010-11-09 | | Last modified: | 2011-06-04 | | Identifier: | (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-serine |
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 | | RB1 | | Name: | 3-[(4-AMINO-1-TERT-BUTYL-1H-PYRAZOLO[3,4-D]PYRIMIDIN-3-YL)METHYL]PHENOL | | Formula: | C16 H19 N5 O | | SMILES: | n1c(c2c(nc1)n(nc2Cc3cccc(O)c3)C(C)(C)C)N | | InChi: | InChI=1S/C16H19N5O/c1-16(2,3)21-15-13(14(17)18-9-19-15)12(20-21)8-10-5-4-6-11(22)7-10/h4-7,9,22H,8H2,1-3H3,(H2,17,18,19) | | Definition date: | 2005-11-15 | | Last modified: | 2011-06-04 | | Identifier: | 3-[(4-amino-1-tert-butyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)methyl]phenol |
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 | | RCL | | Name: | RICINOLEIC ACID | | Formula: | C18 H34 O3 | | SMILES: | O=C(O)CCCCCCC/C=C/CC(O)CCCCCC | | InChi: | InChI=1S/C18H34O3/c1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21)/b12-9+/t17-/m1/s1 | | Definition date: | 2000-08-23 | | Last modified: | 2011-06-04 | | Identifier: | (9E,12R)-12-hydroxyoctadec-9-enoic acid |
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 | | N7O | | Name: | (S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid | | Formula: | C19 H15 Cl F2 N O3 P S | | SMILES: | Fc1ccc(cc1F)C=CNC(=O)C(c2c3cc(Cl)ccc3sc2)P(=O)(O)C | | InChi: | InChI=1S/C19H15ClF2NO3PS/c1-27(25,26)18(14-10-28-17-5-3-12(20)9-13(14)17)19(24)23-7-6-11-2-4-15(21)16(22)8-11/h2-10,18H,1H3,(H,23,24)(H,25,26)/b7-6+/t18-/m0/s1 | | Definition date: | 2010-06-07 | | Last modified: | 2011-06-04 | | Identifier: | (S)-[(1S)-1-(5-chloro-1-benzothiophen-3-yl)-2-{[(E)-2-(3,4-difluorophenyl)ethenyl]amino}-2-oxoethyl]methylphosphinic acid |
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 | | KS1 | | Name: | 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | | Formula: | C17 H17 N7 | | SMILES: | n1c(c2c(nc1)n(nc2c3cc4ccnc4nc3)C5CCCC5)N | | InChi: | InChI=1S/C17H17N7/c18-15-13-14(11-7-10-5-6-19-16(10)20-8-11)23-24(12-3-1-2-4-12)17(13)22-9-21-15/h5-9,12H,1-4H2,(H,19,20)(H2,18,21,22) | | Definition date: | 2008-09-26 | | Last modified: | 2011-06-04 | | Identifier: | 1-cyclopentyl-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
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 | | KS4 | | Name: | 1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | | Formula: | C17 H19 N5 O2 | | SMILES: | n1c(c2c(nc1)n(nc2c3ccc(OC)c(OC)c3)C4CCC4)N | | InChi: | InChI=1S/C17H19N5O2/c1-23-12-7-6-10(8-13(12)24-2)15-14-16(18)19-9-20-17(14)22(21-15)11-4-3-5-11/h6-9,11H,3-5H2,1-2H3,(H2,18,19,20) | | Definition date: | 2008-09-26 | | Last modified: | 2011-06-04 | | Identifier: | 1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
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 | | KS5 | | Name: | 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine | | Formula: | C17 H16 N6 | | SMILES: | n1c(c2c(nc1)n(nc2c4cc3cccnc3cc4)C(C)C)N | | InChi: | InChI=1S/C17H16N6/c1-10(2)23-17-14(16(18)20-9-21-17)15(22-23)12-5-6-13-11(8-12)4-3-7-19-13/h3-10H,1-2H3,(H2,18,20,21) | | Definition date: | 2008-09-26 | | Last modified: | 2011-06-04 | | Identifier: | 1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
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 | | KSA | | Name: | K-252A | | Formula: | C27 H21 N3 O5 | | SMILES: | O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC8(O)C(=O)OC)C | | InChi: | InChI=1S/C27H21N3O5/c1-26-27(33,25(32)34-2)11-18(35-26)29-16-9-5-3-7-13(16)20-21-15(12-28-24(21)31)19-14-8-4-6-10-17(14)30(26)23(19)22(20)29/h3-10,18,33H,11-12H2,1-2H3,(H,28,31)/t18-,26+,27+/m1/s1 | | Definition date: | 2003-09-23 | | Last modified: | 2011-06-04 | | Identifier: | methyl (5S,6R,8R)-6-hydroxy-5-methyl-13-oxo-5,6,7,8,14,15-hexahydro-13H-5,8-epoxy-4b,8a,14-triazadibenzo[b,h]cycloocta[1,2,3,4-jkl]cyclopenta[e]-as-indacene-6-carboxylate |
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 | | 888 | | Name: | 3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one | | Formula: | C21 H21 N3 O4 S | | SMILES: | O=C3N(c4ccccc4C(O)=C3C2=NS(=O)(=O)c1ccccc1N2)CCC(C)C | | InChi: | InChI=1S/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23) | | Definition date: | 2006-02-01 | | Last modified: | 2011-06-04 | | Identifier: | 3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one |
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 | | RDI | | Name: | RADICICOL | | Formula: | C18 H23 Cl O6 | | SMILES: | O=C2CC(=O)C(Cl)C3CC(=O)CCCCC1OC1CC(OC(=O)C23)C | | InChi: | InChI=1S/C18H23ClO6/c1-9-6-15-14(25-15)5-3-2-4-10(20)7-11-16(18(23)24-9)12(21)8-13(22)17(11)19/h9,11,14-17H,2-8H2,1H3/t9-,11-,14-,15-,16?,17+/m1/s1 | | Definition date: | 2003-09-10 | | Last modified: | 2011-06-04 | | Identifier: | (1aR,7aR,8S,11aS,14R,15aR)-8-chloro-14-methyloctahydro-2H-oxireno[e][2]benzoxacyclotetradecine-6,9,11,12(3H,7H,8H,10H)-tetrone |
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 | | RRR | | Name: | 4-{[(E)-2-(5-CHLOROTHIEN-2-YL)VINYL]SULFONYL}-1-(1H-PYRROLO[3,2-C]PYRIDIN-2-YLMETHYL)PIPERAZIN-2-ONE | | Formula: | C18 H17 Cl N4 O3 S2 | | SMILES: | Clc4sc(/C=C/S(=O)(=O)N3CC(=O)N(Cc2cc1cnccc1n2)CC3)cc4 | | InChi: | InChI=1S/C18H17ClN4O3S2/c19-17-2-1-15(27-17)4-8-28(25,26)23-7-6-22(18(24)12-23)11-14-9-13-10-20-5-3-16(13)21-14/h1-5,8-10,21H,6-7,11-12H2/b8-4+ | | Definition date: | 2003-01-29 | | Last modified: | 2011-06-04 | | Identifier: | 4-{[(E)-2-(5-chlorothiophen-2-yl)ethenyl]sulfonyl}-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)piperazin-2-one |
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 | | RE1 | | Name: | GLYCYL-L-A-AMINOPIMELYL-E-(D-2-AMINOETHYL)PHOSPHONATE | | Formula: | C11 H21 N3 O7 P | | SMILES: | [O-]P(=O)(O)C(NC(=O)CCCCC(C([O-])=O)NC(=O)C[NH3+])C | | InChi: | InChI=1S/C11H22N3O7P/c1-7(22(19,20)21)13-9(15)5-3-2-4-8(11(17)18)14-10(16)6-12/h7-8H,2-6,12H2,1H3,(H,13,15)(H,14,16)(H,17,18)(H2,19,20,21)/p-1/t7-,8-/m0/s1 | | Definition date: | 2002-10-15 | | Last modified: | 2011-06-04 | | Identifier: | (2S)-2-[(ammonioacetyl)amino]-7-{[(1S)-1-(hydroxyphosphinato)ethyl]amino}-7-oxoheptanoate |
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 | | 895 | | Name: | 2-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}ETHENESULFONAMIDE | | Formula: | C17 H22 Cl N3 O5 S2 | | SMILES: | Clc3sc(/C=C/S(=O)(=O)NC2C(=O)N(C(C(=O)N1CCOCC1)C)CC2)cc3 | | InChi: | InChI=1S/C17H22ClN3O5S2/c1-12(16(22)20-7-9-26-10-8-20)21-6-4-14(17(21)23)19-28(24,25)11-5-13-2-3-15(18)27-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3/b11-5+/t12-,14-/m0/s1 | | Definition date: | 2007-03-27 | | Last modified: | 2011-06-04 | | Identifier: | (E)-2-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}ethenesulfonamide |
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 | | RS7 | | Name: | (2E)-3-(2-OCT-1-YN-1-YLPHENYL)ACRYLIC ACID | | Formula: | C17 H20 O2 | | SMILES: | O=C(O)C=Cc1ccccc1C#CCCCCCC | | InChi: | InChI=1S/C17H20O2/c1-2-3-4-5-6-7-10-15-11-8-9-12-16(15)13-14-17(18)19/h8-9,11-14H,2-6H2,1H3,(H,18,19)/b14-13+ | | Definition date: | 2007-07-10 | | Last modified: | 2011-06-04 | | Identifier: | (2E)-3-(2-oct-1-yn-1-ylphenyl)prop-2-enoic acid |
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