 | | B78 | | Name: | 4-[(5-methoxy-2-methylphenoxy)methyl]pyridine | | Formula: | C14 H15 N O2 | | SMILES: | O(c1cc(OC)ccc1C)Cc2ccncc2 | | InChi: | InChI=1S/C14H15NO2/c1-11-3-4-13(16-2)9-14(11)17-10-12-5-7-15-8-6-12/h3-9H,10H2,1-2H3 | | Definition date: | 2009-07-21 | | Last modified: | 2011-06-04 | | Identifier: | 4-[(5-methoxy-2-methylphenoxy)methyl]pyridine |
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 | | 190 | | Name: | N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]-6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE | | Formula: | C31 H37 Br F N O5 S | | SMILES: | Brc1cc(ccc1)CC(NC(=O)COc2c(cccc2C)C)C(O)CC(CC(C)C)S(=O)(=O)c3ccc(F)cc3 | | InChi: | InChI=1S/C31H37BrFNO5S/c1-20(2)15-27(40(37,38)26-13-11-25(33)12-14-26)18-29(35)28(17-23-9-6-10-24(32)16-23)34-30(36)19-39-31-21(3)7-5-8-22(31)4/h5-14,16,20,27-29,35H,15,17-19H2,1-4H3,(H,34,36)/t27-,28-,29+/m0/s1 | | Definition date: | 2004-10-15 | | Last modified: | 2011-06-04 | | Identifier: | N-{(1S,2R,4S)-1-(3-bromobenzyl)-4-[(4-fluorophenyl)sulfonyl]-2-hydroxy-6-methylheptyl}-2-(2,6-dimethylphenoxy)acetamide |
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 | | B7C | | Name: | 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7,8-dihydropyrido[2,3-d]pyrimidin-2(3H)-one | | Formula: | C12 H16 N3 O7 P | | SMILES: | O=C1N=C3C(=CN1C2OC(C(O)C2)COP(=O)(O)O)C=CCN3 | | InChi: | InChI=1S/C12H16N3O7P/c16-8-4-10(22-9(8)6-21-23(18,19)20)15-5-7-2-1-3-13-11(7)14-12(15)17/h1-2,5,8-10,16H,3-4,6H2,(H,13,14,17)(H2,18,19,20)/t8-,9+,10+/m0/s1 | | Definition date: | 2009-04-30 | | Last modified: | 2011-06-04 | | Identifier: | 3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7,8-dihydropyrido[2,3-d]pyrimidin-2(3H)-one |
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 | | LC0 | | Name: | 3-({4-methoxy-5-[(4-methoxybenzyl)oxy]pyridin-2-yl}methoxy)-5-(1-methyl-1H-pyrazol-4-yl)pyrazin-2-amine | | Formula: | C23 H24 N6 O4 | | SMILES: | COc1ccc(COc2cnc(COc3nc(cnc3N)c4cnn(C)c4)cc2OC)cc1 | | InChi: | InChI=1S/C23H24N6O4/c1-29-12-16(9-27-29)19-10-26-22(24)23(28-19)33-14-17-8-20(31-3)21(11-25-17)32-13-15-4-6-18(30-2)7-5-15/h4-12H,13-14H2,1-3H3,(H2,24,26) | | Definition date: | 2010-02-16 | | Last modified: | 2011-06-04 | | Identifier: | 3-[[4-methoxy-5-[(4-methoxyphenyl)methoxy]pyridin-2-yl]methoxy]-5-(1-methylpyrazol-4-yl)pyrazin-2-amine |
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 | | LC1 | | Name: | 2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide | | Formula: | C10 H8 N4 O2 S2 | | SMILES: | O=S(=O)(N)c3ccc2c(nc(c1ncsc1)n2)c3 | | InChi: | InChI=1S/C10H8N4O2S2/c11-18(15,16)6-1-2-7-8(3-6)14-10(13-7)9-4-17-5-12-9/h1-5H,(H,13,14)(H2,11,15,16) | | Definition date: | 2008-12-08 | | Last modified: | 2011-06-04 | | Identifier: | 2-(1,3-thiazol-4-yl)-1H-benzimidazole-5-sulfonamide |
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 | | 194 | | Name: | 4-{2-[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID | | Formula: | C21 H14 N2 O8 | | SMILES: | [O-][N+](=O)c1cccc(c1)C(=O)Nc3ccccc3Oc2ccc(C(=O)O)c(C(=O)O)c2 | | InChi: | InChI=1S/C21H14N2O8/c24-19(12-4-3-5-13(10-12)23(29)30)22-17-6-1-2-7-18(17)31-14-8-9-15(20(25)26)16(11-14)21(27)28/h1-11H,(H,22,24)(H,25,26)(H,27,28) | | Definition date: | 2005-03-29 | | Last modified: | 2011-06-04 | | Identifier: | 4-(2-{[(3-nitrophenyl)carbonyl]amino}phenoxy)benzene-1,2-dicarboxylic acid |
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 | | 195 | | Name: | 4-{2,4-BIS[(3-NITROBENZOYL)AMINO]PHENOXY}PHTHALIC ACID | | Formula: | C28 H18 N4 O11 | | SMILES: | [O-][N+](=O)c1cccc(c1)C(=O)Nc3ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c(c3)NC(=O)c4cccc([N+]([O-])=O)c4 | | InChi: | InChI=1S/C28H18N4O11/c33-25(15-3-1-5-18(11-15)31(39)40)29-17-7-10-24(43-20-8-9-21(27(35)36)22(14-20)28(37)38)23(13-17)30-26(34)16-4-2-6-19(12-16)32(41)42/h1-14H,(H,29,33)(H,30,34)(H,35,36)(H,37,38) | | Definition date: | 2005-03-29 | | Last modified: | 2011-06-04 | | Identifier: | 4-(2,4-bis{[(3-nitrophenyl)carbonyl]amino}phenoxy)benzene-1,2-dicarboxylic acid |
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 | | 196 | | Name: | 3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE | | Formula: | C17 H10 F N O2 | | SMILES: | Fc3cc(c2cc1ccc(O)cc1c(C#N)c2)ccc3O | | InChi: | InChI=1S/C17H10FNO2/c18-16-7-10(2-4-17(16)21)12-5-11-1-3-14(20)8-15(11)13(6-12)9-19/h1-8,20-21H | | Definition date: | 2005-03-04 | | Last modified: | 2011-06-04 | | Identifier: | 3-(3-fluoro-4-hydroxyphenyl)-7-hydroxynaphthalene-1-carbonitrile |
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 | | LCA | | Name: | [(1R,3R,4R,7S)-7-HYDROXY-3-(ADENIN-9-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE | | Formula: | C11 H14 N5 O7 P | | SMILES: | O=P(O)(O)OCC43OC(n1cnc2c(ncnc12)N)C(OC3)C4O | | InChi: | InChI=1S/C11H14N5O7P/c12-8-5-9(14-3-13-8)16(4-15-5)10-6-7(17)11(23-10,1-21-6)2-22-24(18,19)20/h3-4,6-7,10,17H,1-2H2,(H2,12,13,14)(H2,18,19,20)/t6-,7+,10-,11-/m1/s1 | | Definition date: | 2002-06-27 | | Last modified: | 2011-06-04 | | Identifier: | 9-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-9H-purin-6-amine |
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 | | B7N | | Name: | (1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate | | Formula: | C45 H85 O13 P | | SMILES: | O=C(OCC(OC(=O)CCCCCCCC=C/CCCCCCCC)COP(=O)(OC1C(O)C(O)C(O)C(O)C1O)O)CCCCCCCCCCCCCCCCC | | InChi: | InChI=1S/C45H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)55-35-37(36-56-59(53,54)58-45-43(51)41(49)40(48)42(50)44(45)52)57-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,37,40-45,48-52H,3-17,19,21-36H2,1-2H3,(H,53,54)/b20-18-/t37-,40-,41-,42+,43-,44-,45-/m1/s1 | | Definition date: | 2007-11-16 | | Last modified: | 2011-06-04 | | Identifier: | (1R)-2-{[(S)-hydroxy{[(1S,2R,3R,4S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}-1-[(octadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate |
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 | | LCC | | Name: | [(1R,3R,4R,7S)-7-HYDROXY-3-(5-METHYLCYTOSIN-1-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE | | Formula: | C11 H16 N3 O8 P | | SMILES: | O=C1N=C(N)C(=CN1C3OC2(C(O)C3OC2)COP(=O)(O)O)C | | InChi: | InChI=1S/C11H16N3O8P/c1-5-2-14(10(16)13-8(5)12)9-6-7(15)11(22-9,3-20-6)4-21-23(17,18)19/h2,6-7,9,15H,3-4H2,1H3,(H2,12,13,16)(H2,17,18,19)/t6-,7+,9-,11-/m1/s1 | | Definition date: | 2002-06-27 | | Last modified: | 2011-06-04 | | Identifier: | 4-amino-1-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-5-methylpyrimidin-2(1H)-one |
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 | | LCG | | Name: | [(1R,3R,4R,7S)-7-HYDROXY-3-(GUANIN-9-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE | | Formula: | C11 H14 N5 O8 P | | SMILES: | O=C2NC(=Nc1n(cnc12)C4OC3(C(O)C4OC3)COP(=O)(O)O)N | | InChi: | InChI=1S/C11H14N5O8P/c12-10-14-7-4(8(18)15-10)13-3-16(7)9-5-6(17)11(24-9,1-22-5)2-23-25(19,20)21/h3,5-6,9,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t5-,6+,9-,11-/m1/s1 | | Definition date: | 2002-06-27 | | Last modified: | 2011-06-04 | | Identifier: | 2-amino-9-{2,5-anhydro-4-[(phosphonooxy)methyl]-alpha-L-lyxofuranosyl}-1,9-dihydro-6H-purin-6-one |
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 | | B80 | | Name: | N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide | | Formula: | C22 H23 F N4 O6 S2 | | SMILES: | Fc1ccc(cc1)CN4C(=O)C(C3=Nc2c(cc(cc2)NS(=O)(=O)C)S(=O)(=O)N3)=C(O)CC4CC | | InChi: | InChI=1S/C22H23FN4O6S2/c1-3-16-11-18(28)20(22(29)27(16)12-13-4-6-14(23)7-5-13)21-24-17-9-8-15(25-34(2,30)31)10-19(17)35(32,33)26-21/h4-10,16,25,28H,3,11-12H2,1-2H3,(H,24,26)/t16-/m0/s1 | | Definition date: | 2009-07-29 | | Last modified: | 2011-06-04 | | Identifier: | N-{3-[(6S)-6-ethyl-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2,5,6-tetrahydropyridin-3-yl]-1,1-dioxido-2H-1,2,4-benzothiadiazin-7-yl}methanesulfonamide |
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 | | B85 | | Name: | benzylphosphonic acid | | Formula: | C7 H9 O3 P | | SMILES: | O=P(O)(O)Cc1ccccc1 | | InChi: | InChI=1S/C7H9O3P/c8-11(9,10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,8,9,10) | | Definition date: | 2009-08-19 | | Last modified: | 2011-06-04 | | Identifier: | benzylphosphonic acid |
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 | | B87 | | Name: | 4-(1-benzothiophen-2-yl)-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrimidine | | Formula: | C22 H25 N5 O S | | SMILES: | O=C(N1CCCC1)CN5CCN(c4ncnc(c3sc2ccccc2c3)c4)CC5 | | InChi: | InChI=1S/C22H25N5OS/c28-22(27-7-3-4-8-27)15-25-9-11-26(12-10-25)21-14-18(23-16-24-21)20-13-17-5-1-2-6-19(17)29-20/h1-2,5-6,13-14,16H,3-4,7-12,15H2 | | Definition date: | 2009-08-19 | | Last modified: | 2011-06-04 | | Identifier: | 2-{4-[6-(1-benzothiophen-2-yl)pyrimidin-4-yl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethanone |
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 | | LCY | | Name: | 1-methylpyrrolidine-2,5-dione | | Formula: | C5 H7 N O2 | | SMILES: | O=C1N(C(=O)CC1)C | | InChi: | InChI=1S/C5H7NO2/c1-6-4(7)2-3-5(6)8/h2-3H2,1H3 | | Definition date: | 2009-05-22 | | Last modified: | 2011-06-04 | | Identifier: | 1-methylpyrrolidine-2,5-dione |
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 | | 1AA | | Name: | 5'-O-[({[(2-{[(2-AMINOPHENYL)CARBONYL]OXY}ETHYL)OXY]PHOSPHINATO}OXY)PHOSPHINATO]CYTIDINE | | Formula: | C18 H24 N4 O13 P2 | | SMILES: | O=P(O)(OCCOC(=O)c1ccccc1N)OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C=C2)C(O)C3O | | InChi: | InChI=1S/C18H24N4O13P2/c19-11-4-2-1-3-10(11)17(25)31-7-8-32-36(27,28)35-37(29,30)33-9-12-14(23)15(24)16(34-12)22-6-5-13(20)21-18(22)26/h1-6,12,14-16,23-24H,7-9,19H2,(H,27,28)(H,29,30)(H2,20,21,26)/t12-,14-,15-,16-/m1/s1 | | Definition date: | 2005-09-26 | | Last modified: | 2011-06-04 | | Identifier: | 5'-O-[(S)-{[(R)-(2-{[(2-aminophenyl)carbonyl]oxy}ethoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]cytidine |
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 | | 1AH | | Name: | 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE | | Formula: | C34 H41 Br N4 O6 | | SMILES: | Brc1ccc(cc1)CN(NC(=O)C(NC(=O)OC)C(C)(C)C)CC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4 | | InChi: | InChI=1S/C34H41BrN4O6/c1-33(2,3)29(37-32(43)45-4)30(41)38-39(20-23-14-16-25(35)17-15-23)21-34(44,19-22-10-6-5-7-11-22)31(42)36-28-26-13-9-8-12-24(26)18-27(28)40/h5-17,27-29,40,44H,18-21H2,1-4H3,(H,36,42)(H,37,43)(H,38,41)/t27-,28+,29-,34+/m1/s1 | | Definition date: | 2006-02-07 | | Last modified: | 2011-06-04 | | Identifier: | methyl [(1S)-1-({2-[(2S)-2-benzyl-2-hydroxy-3-{[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino}-3-oxopropyl]-2-(4-bromobenzyl)hydrazino}carbonyl)-2,2-dimethylpropyl]carbamate (non-preferred name) |
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 | | 1AN | | Name: | 2-FLUOROANILINE | | Formula: | C6 H6 F N | | SMILES: | Fc1ccccc1N | | InChi: | InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 | | Definition date: | 2002-04-18 | | Last modified: | 2011-06-04 | | Identifier: | 2-fluoroaniline |
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 | | LDN | | Name: | 4-[6-(4-piperazin-1-ylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]quinoline | | Formula: | C25 H22 N6 | | SMILES: | n1cc(cn2ncc(c12)c3c4ccccc4ncc3)c6ccc(N5CCNCC5)cc6 | | InChi: | InChI=1S/C25H22N6/c1-2-4-24-22(3-1)21(9-10-27-24)23-16-29-31-17-19(15-28-25(23)31)18-5-7-20(8-6-18)30-13-11-26-12-14-30/h1-10,15-17,26H,11-14H2 | | Definition date: | 2010-04-02 | | Last modified: | 2011-06-04 | | Identifier: | 4-{6-[4-(piperazin-1-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl}quinoline |
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 | | B92 | | Name: | (3S)-3-({[(5S,10aS)-2-{(2S)-4-carboxy-2-[(phenylacetyl)amino]butyl}-1,3-dioxo-2,3,5,7,8,9,10,10a-octahydro-1H-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonyl}amino)-4-oxopentanoic acid | | Formula: | C29 H35 N5 O9 | | SMILES: | CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C2CCCC[CH]2N3N1C(=O)N(C[CH](CCC(O)=O)NC(=O)Cc4ccccc4)C3=O | | InChi: | InChI=1S/C29H35N5O9/c1-17(35)21(15-26(39)40)31-27(41)23-14-19-9-5-6-10-22(19)33-28(42)32(29(43)34(23)33)16-20(11-12-25(37)38)30-24(36)13-18-7-3-2-4-8-18/h2-4,7-8,14,20-23H,5-6,9-13,15-16H2,1H3,(H,30,36)(H,31,41)(H,37,38)(H,39,40)/t20-,21-,22-,23-/m0/s1 | | Definition date: | 2009-11-05 | | Last modified: | 2011-06-04 | | Identifier: | (3S)-3-[[(5S,10aS)-2-[(2S)-5-hydroxy-5-oxo-2-(2-phenylethanoylamino)pentyl]-1,3-dioxo-5,7,8,9,10,10a-hexahydro-[1,2,4]triazolo[1,2-a]cinnolin-5-yl]carbonylamino]-4-oxo-pentanoic acid |
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 | | B93 | | Name: | (3S)-3-({[(5S)-2-{2-[(1H-benzimidazol-5-ylcarbonyl)amino]ethyl}-7-(cyclohexylmethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid | | Formula: | C29 H35 N7 O7 | | SMILES: | CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C(CC2CCCCC2)CN3N1C(=O)N(CCNC(=O)c4ccc5[nH]cnc5c4)C3=O | | InChi: | InChI=1S/C29H35N7O7/c1-17(37)22(14-25(38)39)33-27(41)24-12-19(11-18-5-3-2-4-6-18)15-35-28(42)34(29(43)36(24)35)10-9-30-26(40)20-7-8-21-23(13-20)32-16-31-21/h7-8,12-13,16,18,22,24H,2-6,9-11,14-15H2,1H3,(H,30,40)(H,31,32)(H,33,41)(H,38,39)/t22-,24-/m0/s1 | | Definition date: | 2009-11-05 | | Last modified: | 2011-06-04 | | Identifier: | (3S)-3-[[(8S)-2-[2-(1H-benzimidazol-5-ylcarbonylamino)ethyl]-6-(cyclohexylmethyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid |
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 | | B94 | | Name: | (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid | | Formula: | C26 H30 Cl N5 O9 | | SMILES: | CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C[CH](CCNC(=O)Cc2ccc(Cl)cc2)N3N1C(=O)N(CCCC(O)=O)C3=O | | InChi: | InChI=1S/C26H30ClN5O9/c1-15(33)19(14-23(37)38)29-24(39)20-9-8-18(10-11-28-21(34)13-16-4-6-17(27)7-5-16)31-25(40)30(26(41)32(20)31)12-2-3-22(35)36/h4-9,18-20H,2-3,10-14H2,1H3,(H,28,34)(H,29,39)(H,35,36)(H,37,38)/t18-,19-,20-/m0/s1 | | Definition date: | 2009-11-05 | | Last modified: | 2011-06-04 | | Identifier: | (3S)-3-[[(5R,8S)-5-[2-[2-(4-chlorophenyl)ethanoylamino]ethyl]-2-(4-hydroxy-4-oxo-butyl)-1,3-dioxo-5,8-dihydro-[1,2,4]triazolo[1,2-a]pyridazin-8-yl]carbonylamino]-4-oxo-pentanoic acid |
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 | | 1AR | | Name: | 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-ALPHA-L-ARABINO-HEXOPYRANOSE | | Formula: | C9 H16 O5 | | SMILES: | O=C(OC1C(OC(O)CC1(O)C)C)C | | InChi: | InChI=1S/C9H16O5/c1-5-8(14-6(2)10)9(3,12)4-7(11)13-5/h5,7-8,11-12H,4H2,1-3H3/t5-,7-,8-,9-/m0/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2011-06-04 | | Identifier: | 4-O-acetyl-2,6-dideoxy-3-C-methyl-beta-L-arabino-hexopyranose |
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 | | B95 | | Name: | N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide | | Formula: | C17 H16 Br N3 O2 | | SMILES: | Brc1ccccc1OCC(=O)NCCc2[nH]c3ccccc3n2 | | InChi: | InChI=1S/C17H16BrN3O2/c18-12-5-1-4-8-15(12)23-11-17(22)19-10-9-16-20-13-6-2-3-7-14(13)21-16/h1-8H,9-11H2,(H,19,22)(H,20,21) | | Definition date: | 2009-11-10 | | Last modified: | 2011-06-04 | | Identifier: | N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)ethanamide |
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