 | | SEY | | Name: | selenourea | | Formula: | C H4 N2 Se | | SMILES: | [Se]=C(N)N | | InChi: | InChI=1S/CH4N2Se/c2-1(3)4/h(H4,2,3,4) | | Definition date: | 2012-05-11 | | Last modified: | 2012-06-22 | | Identifier: | selenourea |
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 | | 0S2 | | Name: | 5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid | | Formula: | C22 H31 N O3 S | | SMILES: | O=C(N(c1cc(C#CC(C)(C)C)sc1C(=O)O)C(C)C)C2CCC(C)CC2 | | InChi: | InChI=1S/C22H31NO3S/c1-14(2)23(20(24)16-9-7-15(3)8-10-16)18-13-17(11-12-22(4,5)6)27-19(18)21(25)26/h13-16H,7-10H2,1-6H3,(H,25,26)/t15-,16- | | Definition date: | 2012-05-14 | | Last modified: | 2012-06-22 | | Identifier: | 5-(3,3-dimethylbut-1-yn-1-yl)-3-{[(trans-4-methylcyclohexyl)carbonyl](propan-2-yl)amino}thiophene-2-carboxylic acid |
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 | | 0S3 | | Name: | 5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid | | Formula: | C21 H30 N2 O3 S | | SMILES: | O=C(N(N(C)C)c1cc(C#CC(C)(C)C)sc1C(=O)O)C2CCC(C)CC2 | | InChi: | InChI=1S/C21H30N2O3S/c1-14-7-9-15(10-8-14)19(24)23(22(5)6)17-13-16(11-12-21(2,3)4)27-18(17)20(25)26/h13-15H,7-10H2,1-6H3,(H,25,26)/t14-,15- | | Definition date: | 2012-05-14 | | Last modified: | 2012-06-22 | | Identifier: | 5-(3,3-dimethylbut-1-yn-1-yl)-3-{2,2-dimethyl-1-[(trans-4-methylcyclohexyl)carbonyl]hydrazinyl}thiophene-2-carboxylic acid |
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 | | MWL | | Name: | 3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine | | Formula: | C23 H21 N7 | | SMILES: | n1cccnc1N5CCN(c4nnc(c2ccccc2)c(c3ccncc3)c4)CC5 | | InChi: | InChI=1S/C23H21N7/c1-2-5-19(6-3-1)22-20(18-7-11-24-12-8-18)17-21(27-28-22)29-13-15-30(16-14-29)23-25-9-4-10-26-23/h1-12,17H,13-16H2 | | Definition date: | 2012-05-03 | | Last modified: | 2012-06-22 | | Identifier: | 3-phenyl-4-(pyridin-4-yl)-6-[4-(pyrimidin-2-yl)piperazin-1-yl]pyridazine |
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 | | 3TB | | Name: | N-[(1E,2R)-1-[(2R)-2-{[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}cyclopentylidene]-3-(phosphonooxy)propan-2-yl]-L-phenylalaninamide | | Formula: | C24 H38 N7 O7 P | | SMILES: | O=C(NC(C(=O)N)CCCNC(=[N@H])N)C2C(=C/C(NC(=O)C(N)Cc1ccccc1)COP(=O)(O)O)/CCC2 | | InChi: | InChI=1S/C24H38N7O7P/c25-19(12-15-6-2-1-3-7-15)23(34)30-17(14-38-39(35,36)37)13-16-8-4-9-18(16)22(33)31-20(21(26)32)10-5-11-29-24(27)28/h1-3,6-7,13,17-20H,4-5,8-12,14,25H2,(H2,26,32)(H,30,34)(H,31,33)(H4,27,28,29)(H2,35,36,37)/b16-13+/t17-,18-,19+,20+/m1/s1 | | Definition date: | 2011-08-23 | | Last modified: | 2012-06-22 | | Identifier: | N-[(1E,2R)-1-[(2R)-2-{[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}cyclopentylidene]-3-(phosphonooxy)propan-2-yl]-L-phenylalaninamide |
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 | | EFT | | Name: | (2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanenitrile | | Formula: | C16 H19 N3 O | | SMILES: | N#CC(c2nnc1cc(O)ccc12)CC3CCCCC3 | | InChi: | InChI=1S/C16H19N3O/c17-10-12(8-11-4-2-1-3-5-11)16-14-7-6-13(20)9-15(14)18-19-16/h6-7,9,11-12,20H,1-5,8H2,(H,18,19)/t12-/m0/s1 | | Definition date: | 2012-04-09 | | Last modified: | 2012-06-22 | | Identifier: | (2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanenitrile |
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 | | EFU | | Name: | N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide | | Formula: | C24 H23 N3 O2 | | SMILES: | O=C(c1cc2c(cc1O)nnc2Cc3cccc(c3)C)N(Cc4ccccc4)C | | InChi: | InChI=1S/C24H23N3O2/c1-16-7-6-10-18(11-16)12-21-19-13-20(23(28)14-22(19)26-25-21)24(29)27(2)15-17-8-4-3-5-9-17/h3-11,13-14,28H,12,15H2,1-2H3,(H,25,26) | | Definition date: | 2012-04-09 | | Last modified: | 2012-06-22 | | Identifier: | N-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide |
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 | | FAM | | Name: | ALPHA-FLUORO-AMIDOCARBOXYMETHYLDETHIA COENZYME A COMPLEX | | Formula: | C23 H38 F N8 O17 P3 | | SMILES: | O=C(N)C(F)CCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O | | InChi: | InChI=1S/C23H38FN8O17P3/c1-23(2,17(35)21(37)28-6-4-13(33)27-5-3-11(24)19(26)36)8-46-52(43,44)49-51(41,42)45-7-12-16(48-50(38,39)40)15(34)22(47-12)32-10-31-14-18(25)29-9-30-20(14)32/h9-12,15-17,22,34-35H,3-8H2,1-2H3,(H2,26,36)(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,25,29,30)(H2,38,39,40)/t11-,12-,15-,16-,17+,22-/m1/s1 | | Definition date: | 1999-07-08 | | Last modified: | 2012-06-22 | | Identifier: | (3R)-4-[(3-{[(3R)-4-amino-3-fluoro-4-oxobutyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) |
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 | | EBC | | Name: | N,N'-ethane-1,2-diylbis(2-iodoacetamide) | | Formula: | C6 H10 I2 N2 O2 | | SMILES: | O=C(NCCNC(=O)CI)CI | | InChi: | InChI=1S/C6H10I2N2O2/c7-3-5(11)9-1-2-10-6(12)4-8/h1-4H2,(H,9,11)(H,10,12) | | Definition date: | 2012-05-07 | | Last modified: | 2012-06-22 | | Identifier: | N,N'-ethane-1,2-diylbis(2-iodoacetamide) |
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 | | AEK | | Name: | 4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Formula: | C18 H24 N6 O | | SMILES: | O=C2c3cc1nc(NC)nc1c(c3N=CN2)CCNCC4CCCC4 | | InChi: | InChI=1S/C18H24N6O/c1-19-18-23-14-8-13-15(21-10-22-17(13)25)12(16(14)24-18)6-7-20-9-11-4-2-3-5-11/h8,10-11,20H,2-7,9H2,1H3,(H2,19,23,24)(H,21,22,25) | | Definition date: | 2011-07-12 | | Last modified: | 2012-06-22 | | Identifier: | 4-{2-[(cyclopentylmethyl)amino]ethyl}-2-(methylamino)-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
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 | | HH6 | | Name: | 3-(4-hydroxyphenyl)-1H-indazol-6-ol | | Formula: | C13 H10 N2 O2 | | SMILES: | n2c(c1ccc(O)cc1n2)c3ccc(O)cc3 | | InChi: | InChI=1S/C13H10N2O2/c16-9-3-1-8(2-4-9)13-11-6-5-10(17)7-12(11)14-15-13/h1-7,16-17H,(H,14,15) | | Definition date: | 2012-04-04 | | Last modified: | 2012-06-22 | | Identifier: | 3-(4-hydroxyphenyl)-1H-indazol-6-ol |
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 | | HQE | | Name: | benzene-1,4-diol | | Formula: | C6 H6 O2 | | SMILES: | Oc1ccc(O)cc1 | | InChi: | InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H | | Definition date: | 2012-03-14 | | Last modified: | 2012-06-22 | | Identifier: | benzene-1,4-diol |
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 | | ZYL | | Name: | 1-[3-(hexyloxy)benzyl]-4-hydroxy-2-oxo-1,2-dihydropyridine-3-carboxylic acid | | Formula: | C19 H23 N O5 | | SMILES: | O=C(O)C1=C(O)C=CN(C1=O)Cc2cc(OCCCCCC)ccc2 | | InChi: | InChI=1S/C19H23NO5/c1-2-3-4-5-11-25-15-8-6-7-14(12-15)13-20-10-9-16(21)17(18(20)22)19(23)24/h6-10,12,21H,2-5,11,13H2,1H3,(H,23,24) | | Definition date: | 2010-10-21 | | Last modified: | 2012-06-15 | | Identifier: | 1-[3-(hexyloxy)benzyl]-4-hydroxy-2-oxo-1,2-dihydropyridine-3-carboxylic acid |
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 | | P97 | | Name: | D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide | | Formula: | C20 H23 Cl N4 O2 | | SMILES: | O=C(NCc1c(Cl)ccnc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3 | | InChi: | InChI=1S/C20H23ClN4O2/c21-16-8-9-23-12-15(16)13-24-19(26)18-7-4-10-25(18)20(27)17(22)11-14-5-2-1-3-6-14/h1-3,5-6,8-9,12,17-18H,4,7,10-11,13,22H2,(H,24,26)/t17-,18+/m1/s1 | | Definition date: | 2011-06-21 | | Last modified: | 2012-06-15 | | Identifier: | D-phenylalanyl-N-[(4-chloropyridin-3-yl)methyl]-L-prolinamide |
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 | | NNU | | Name: | 1-(4-chloropyridin-3-yl)methanamine | | Formula: | C6 H7 Cl N2 | | SMILES: | Clc1ccncc1CN | | InChi: | InChI=1S/C6H7ClN2/c7-6-1-2-9-4-5(6)3-8/h1-2,4H,3,8H2 | | Definition date: | 2011-06-21 | | Last modified: | 2012-06-15 | | Identifier: | 1-(4-chloropyridin-3-yl)methanamine |
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 | | NNW | | Name: | 1-(pyridin-4-yl)methanamine | | Formula: | C6 H8 N2 | | SMILES: | n1ccc(cc1)CN | | InChi: | InChI=1S/C6H8N2/c7-5-6-1-3-8-4-2-6/h1-4H,5,7H2 | | Definition date: | 2011-07-26 | | Last modified: | 2012-06-15 | | Identifier: | 1-(pyridin-4-yl)methanamine |
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 | | NNY | | Name: | 1-(4-chloropyridin-2-yl)methanamine | | Formula: | C6 H7 Cl N2 | | SMILES: | Clc1ccnc(c1)CN | | InChi: | InChI=1S/C6H7ClN2/c7-5-1-2-9-6(3-5)4-8/h1-3H,4,8H2 | | Definition date: | 2011-06-22 | | Last modified: | 2012-06-15 | | Identifier: | 1-(4-chloropyridin-2-yl)methanamine |
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 | | R2Z | | Name: | N~2~-({(1R,2Z)-2-[(2R)-2-(formylamino)-3-(phosphonooxy)propylidene]cyclopentyl}carbonyl)-L-argininamide | | Formula: | C16 H29 N6 O7 P | | SMILES: | O=C(NC(C(=O)N)CCCNC(=[N@H])N)C1C(=C/C(NC=O)COP(=O)(O)O)CCC1 | | InChi: | InChI=1S/C16H29N6O7P/c17-14(24)13(5-2-6-20-16(18)19)22-15(25)12-4-1-3-10(12)7-11(21-9-23)8-29-30(26,27)28/h7,9,11-13H,1-6,8H2,(H2,17,24)(H,21,23)(H,22,25)(H4,18,19,20)(H2,26,27,28)/b10-7-/t11-,12-,13+/m1/s1 | | Definition date: | 2011-08-23 | | Last modified: | 2012-06-15 | | Identifier: | N~2~-({(1R,2Z)-2-[(2R)-2-(formylamino)-3-(phosphonooxy)propylidene]cyclopentyl}carbonyl)-L-argininamide |
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 | | QEG | | Name: | N~2~-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-glutaminyl-L-alpha-glutamine | | Formula: | C29 H32 N4 O6 S | | SMILES: | O=C(O)CCC(C(=O)N)NC(=O)C(NC(=O)CCc3ccc(c2scc(c1ccccc1)c2)cc3)CCC(=O)N | | InChi: | InChI=1S/C29H32N4O6S/c30-25(34)13-11-23(29(39)33-22(28(31)38)12-15-27(36)37)32-26(35)14-8-18-6-9-20(10-7-18)24-16-21(17-40-24)19-4-2-1-3-5-19/h1-7,9-10,16-17,22-23H,8,11-15H2,(H2,30,34)(H2,31,38)(H,32,35)(H,33,39)(H,36,37)/t22-,23-/m0/s1 | | Definition date: | 2011-09-30 | | Last modified: | 2012-06-15 | | Identifier: | N~2~-{3-[4-(4-phenylthiophen-2-yl)phenyl]propanoyl}-L-glutaminyl-L-alpha-glutamine |
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 | | 0NW | | Name: | 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide | | Formula: | C29 H33 Cl2 N5 O3 S | | SMILES: | O=C(N1CCC(CCN)CC1)C(NS(=O)(=O)c3cc(c2ccc(Cl)cc2Cl)ccc3)Cc4cccc(C(=[N@H])N)c4 | | InChi: | InChI=1S/C29H33Cl2N5O3S/c30-23-7-8-25(26(31)18-23)21-4-2-6-24(17-21)40(38,39)35-27(16-20-3-1-5-22(15-20)28(33)34)29(37)36-13-10-19(9-12-32)11-14-36/h1-8,15,17-19,27,35H,9-14,16,32H2,(H3,33,34)/t27-/m0/s1 | | Definition date: | 2012-03-27 | | Last modified: | 2012-06-15 | | Identifier: | 3-[(2S)-3-[4-(2-aminoethyl)piperidin-1-yl]-2-{[(2',4'-dichlorobiphenyl-3-yl)sulfonyl]amino}-3-oxopropyl]benzenecarboximidamide |
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 | | RCE | | Name: | 1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-beta-D-gulofuranosyl}pyrimidine-2,4(1H,3H)-dione | | Formula: | C11 H15 N2 O9 P | | SMILES: | O=P(O)(O)OCC32OC(N1C(=O)NC(=O)C=C1)C(OC2C)C3O | | InChi: | InChI=1S/C11H15N2O9P/c1-5-11(4-20-23(17,18)19)8(15)7(21-5)9(22-11)13-3-2-6(14)12-10(13)16/h2-3,5,7-9,15H,4H2,1H3,(H,12,14,16)(H2,17,18,19)/t5-,7-,8+,9-,11+/m1/s1 | | Definition date: | 2012-01-11 | | Last modified: | 2012-06-15 | | Identifier: | 1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-beta-D-gulofuranosyl}pyrimidine-2,4(1H,3H)-dione |
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 | | P05 | | Name: | D-phenylalanyl-N-(pyridin-4-ylmethyl)-L-prolinamide | | Formula: | C20 H24 N4 O2 | | SMILES: | O=C(NCc1ccncc1)C3N(C(=O)C(N)Cc2ccccc2)CCC3 | | InChi: | InChI=1S/C20H24N4O2/c21-17(13-15-5-2-1-3-6-15)20(26)24-12-4-7-18(24)19(25)23-14-16-8-10-22-11-9-16/h1-3,5-6,8-11,17-18H,4,7,12-14,21H2,(H,23,25)/t17-,18+/m1/s1 | | Definition date: | 2011-07-26 | | Last modified: | 2012-06-15 | | Identifier: | D-phenylalanyl-N-(pyridin-4-ylmethyl)-L-prolinamide |
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 | | 0TO | | Name: | N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine | | Formula: | C16 H14 Cl N3 O2 | | SMILES: | Clc1cccc(c1)Nc3ncnc2c3cc(OC)c(OC)c2 | | InChi: | InChI=1S/C16H14ClN3O2/c1-21-14-7-12-13(8-15(14)22-2)18-9-19-16(12)20-11-5-3-4-10(17)6-11/h3-9H,1-2H3,(H,18,19,20) | | Definition date: | 2012-06-08 | | Last modified: | 2012-06-15 | | Identifier: | N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine |
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 | | 1TL | | Name: | 1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione | | Formula: | C11 H15 N2 O9 P | | SMILES: | O=P(O)(O)OCC32OC(N1C(=O)NC(=O)C=C1)C(OC2C)C3O | | InChi: | InChI=1S/C11H15N2O9P/c1-5-11(4-20-23(17,18)19)8(15)7(21-5)9(22-11)13-3-2-6(14)12-10(13)16/h2-3,5,7-9,15H,4H2,1H3,(H,12,14,16)(H2,17,18,19)/t5-,7+,8-,9+,11-/m0/s1 | | Definition date: | 2012-01-11 | | Last modified: | 2012-06-15 | | Identifier: | 1-{2,5-anhydro-6-deoxy-4-[(phosphonooxy)methyl]-alpha-L-mannofuranosyl}pyrimidine-2,4(1H,3H)-dione |
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 | | A09 | | Name: | N-hydroxybenzenesulfonamide | | Formula: | C6 H7 N O3 S | | SMILES: | O=S(=O)(NO)c1ccccc1 | | InChi: | InChI=1S/C6H7NO3S/c8-7-11(9,10)6-4-2-1-3-5-6/h1-5,7-8H | | Definition date: | 2011-08-02 | | Last modified: | 2012-06-15 | | Identifier: | N-hydroxybenzenesulfonamide |
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