 | | KLH | | Name: | N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide | | Formula: | C13 H18 N2 O4 S | | SMILES: | O=C(NO)C2N(S(=O)(=O)CCc1ccccc1)CCC2 | | InChi: | InChI=1S/C13H18N2O4S/c16-13(14-17)12-7-4-9-15(12)20(18,19)10-8-11-5-2-1-3-6-11/h1-3,5-6,12,17H,4,7-10H2,(H,14,16)/t12-/m1/s1 | | Definition date: | 2011-05-05 | | Last modified: | 2012-06-29 | | Identifier: | N-hydroxy-1-[(2-phenylethyl)sulfonyl]-D-prolinamide |
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 | | KLJ | | Name: | N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide | | Formula: | C11 H16 N2 O5 S | | SMILES: | O=C(NO)CNS(=O)(=O)CCc1ccc(OC)cc1 | | InChi: | InChI=1S/C11H16N2O5S/c1-18-10-4-2-9(3-5-10)6-7-19(16,17)12-8-11(14)13-15/h2-5,12,15H,6-8H2,1H3,(H,13,14) | | Definition date: | 2011-05-05 | | Last modified: | 2012-06-29 | | Identifier: | N-hydroxy-N~2~-{[2-(4-methoxyphenyl)ethyl]sulfonyl}glycinamide |
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 | | 0Q2 | | Name: | (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol | | Formula: | C15 H18 N4 O | | SMILES: | N1=CCc3c1ncc2nc(n(c23)C4CCCC(O)C4)C | | InChi: | InChI=1S/C15H18N4O/c1-9-18-13-8-17-15-12(5-6-16-15)14(13)19(9)10-3-2-4-11(20)7-10/h6,8,10-11,20H,2-5,7H2,1H3/t10-,11-/m1/s1 | | Definition date: | 2012-04-06 | | Last modified: | 2012-06-29 | | Identifier: | (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol |
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 | | 0T4 | | Name: | 3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide | | Formula: | C16 H15 F3 N2 O2 | | SMILES: | FC(F)(F)c1cc(cc(NO)c1)C(=O)NC(c2ccccc2)C | | InChi: | InChI=1S/C16H15F3N2O2/c1-10(11-5-3-2-4-6-11)20-15(22)12-7-13(16(17,18)19)9-14(8-12)21-23/h2-10,21,23H,1H3,(H,20,22)/t10-/m1/s1 | | Definition date: | 2012-05-30 | | Last modified: | 2012-06-29 | | Identifier: | 3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide |
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 | | LHO | | Name: | 2-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methylisoquinoline-1(2H)-thione | | Formula: | C15 H18 N O6 P S | | SMILES: | O=P(O)(O)OCC3OC(N2C(=S)c1c(cc(cc1)C)C=C2)CC3O | | InChi: | InChI=1S/C15H18NO6PS/c1-9-2-3-11-10(6-9)4-5-16(15(11)24)14-7-12(17)13(22-14)8-21-23(18,19)20/h2-6,12-14,17H,7-8H2,1H3,(H2,18,19,20)/t12-,13+,14+/m0/s1 | | Definition date: | 2011-08-19 | | Last modified: | 2012-06-29 | | Identifier: | 2-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-6-methylisoquinoline-1(2H)-thione |
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 | | MM7 | | Name: | (1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol | | Formula: | C13 H19 O7 P | | SMILES: | O=P(O)(OCC2OC(c1ccc(cc1OC)C)CC2O)O | | InChi: | InChI=1S/C13H19O7P/c1-8-3-4-9(11(5-8)18-2)12-6-10(14)13(20-12)7-19-21(15,16)17/h3-5,10,12-14H,6-7H2,1-2H3,(H2,15,16,17)/t10-,12+,13+/m0/s1 | | Definition date: | 2011-08-19 | | Last modified: | 2012-06-29 | | Identifier: | (1R)-1,4-anhydro-2-deoxy-1-(2-methoxy-4-methylphenyl)-5-O-phosphono-D-erythro-pentitol |
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 | | ONB | | Name: | 5H-dibenzo[b,f]azepine | | Formula: | C14 H11 N | | SMILES: | c3cc2c(C=Cc1c(cccc1)N2)cc3 | | InChi: | InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H | | Definition date: | 2011-10-20 | | Last modified: | 2012-06-29 | | Identifier: | 5H-dibenzo[b,f]azepine |
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 | | C13 | | Name: | 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea | | Formula: | C17 H19 Cl2 N3 O | | SMILES: | Clc1cc(cc(Cl)c1)CNCCCNC(=O)Nc2ccccc2 | | InChi: | InChI=1S/C17H19Cl2N3O/c18-14-9-13(10-15(19)11-14)12-20-7-4-8-21-17(23)22-16-5-2-1-3-6-16/h1-3,5-6,9-11,20H,4,7-8,12H2,(H2,21,22,23) | | Definition date: | 2011-09-23 | | Last modified: | 2012-06-29 | | Identifier: | 1-{3-[(3,5-dichlorobenzyl)amino]propyl}-3-phenylurea |
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 | | SA9 | | Name: | 2-(hydroxymethyl)phenol | | Formula: | C7 H8 O2 | | SMILES: | OCc1ccccc1O | | InChi: | InChI=1S/C7H8O2/c8-5-6-3-1-2-4-7(6)9/h1-4,8-9H,5H2 | | Definition date: | 2011-10-20 | | Last modified: | 2012-06-29 | | Identifier: | 2-(hydroxymethyl)phenol |
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 | | 046 | | Name: | 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide | | Formula: | C28 H30 F3 N7 O3 | | SMILES: | O=C(Nc5ncnc(Oc1cc4c(cc1)N(C(=O)Nc2ccc(c(c2)C(F)(F)F)CN3CCN(CC3)C)CC4)c5)C | | InChi: | InChI=1S/C28H30F3N7O3/c1-18(39)34-25-15-26(33-17-32-25)41-22-5-6-24-19(13-22)7-8-38(24)27(40)35-21-4-3-20(23(14-21)28(29,30)31)16-37-11-9-36(2)10-12-37/h3-6,13-15,17H,7-12,16H2,1-2H3,(H,35,40)(H,32,33,34,39) | | Definition date: | 2011-11-10 | | Last modified: | 2012-06-29 | | Identifier: | 5-{[6-(acetylamino)pyrimidin-4-yl]oxy}-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-2,3-dihydro-1H-indole-1-carboxamide |
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 | | GBE | | Name: | 3-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}propane-1-sulfonic acid | | Formula: | C15 H30 N2 O9 S | | SMILES: | O=S(=O)(O)CCCN2CCN(CCOC1OC(C(O)C(O)C1O)CO)CC2 | | InChi: | InChI=1S/C15H30N2O9S/c18-10-11-12(19)13(20)14(21)15(26-11)25-8-7-17-5-3-16(4-6-17)2-1-9-27(22,23)24/h11-15,18-21H,1-10H2,(H,22,23,24)/t11-,12-,13+,14-,15-/m1/s1 | | Definition date: | 2011-10-20 | | Last modified: | 2012-06-29 | | Identifier: | 3-{4-[2-(beta-D-glucopyranosyloxy)ethyl]piperazin-1-yl}propane-1-sulfonic acid |
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 | | GOI | | Name: | 2-{4-[3-(5H-dibenzo[b,f]azepin-5-yl)propyl]piperazin-1-yl}ethyl beta-D-glucopyranoside | | Formula: | C29 H39 N3 O6 | | SMILES: | O(CCN4CCN(CCCN3c1ccccc1C=Cc2ccccc23)CC4)C5OC(C(O)C(O)C5O)CO | | InChi: | InChI=1S/C29H39N3O6/c33-20-25-26(34)27(35)28(36)29(38-25)37-19-18-31-16-14-30(15-17-31)12-5-13-32-23-8-3-1-6-21(23)10-11-22-7-2-4-9-24(22)32/h1-4,6-11,25-29,33-36H,5,12-20H2/t25-,26-,27+,28-,29-/m1/s1 | | Definition date: | 2011-10-20 | | Last modified: | 2012-06-29 | | Identifier: | 2-{4-[3-(5H-dibenzo[b,f]azepin-5-yl)propyl]piperazin-1-yl}ethyl beta-D-glucopyranoside |
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 | | 4MY | | Name: | Myo inositol 3,4,5,6 tetrakisphosphate | | Formula: | C6 H16 O18 P4 | | SMILES: | O=P(OC1C(OP(=O)(O)O)C(O)C(O)C(OP(=O)(O)O)C1OP(=O)(O)O)(O)O | | InChi: | InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1 | | Definition date: | 2012-06-12 | | Last modified: | 2012-06-29 | | Identifier: | (1S,2R,3R,4S,5R,6S)-5,6-dihydroxycyclohexane-1,2,3,4-tetrayl tetrakis[dihydrogen (phosphate)] |
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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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 | | O22 | | Name: | 4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide | | Formula: | C15 H15 N5 O2 | | SMILES: | O=C(N)c1ccc(cc1)Nc2nc(OCC)c(C#N)c(c2)N | | InChi: | InChI=1S/C15H15N5O2/c1-2-22-15-11(8-16)12(17)7-13(20-15)19-10-5-3-9(4-6-10)14(18)21/h3-7H,2H2,1H3,(H2,18,21)(H3,17,19,20) | | Definition date: | 2012-04-17 | | Last modified: | 2012-06-22 | | Identifier: | 4-[(4-amino-5-cyano-6-ethoxypyridin-2-yl)amino]benzamide |
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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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 | | 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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 | | 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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 | | 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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 | | 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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 | | 02I | | Name: | (6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate | | Formula: | C10 H12 N5 O6 P | | SMILES: | O=P(O)(O)OC3c2nc1c(ncnc1N)n2C4OC3C(O)C4 | | InChi: | InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15-4-1-3(16)6(20-4)7(10(15)14-5)21-22(17,18)19/h2-4,6-7,16H,1H2,(H2,11,12,13)(H2,17,18,19)/t3-,4+,6-,7+/m0/s1 | | Definition date: | 2011-07-27 | | Last modified: | 2012-06-22 | | Identifier: | (6S,7S,8S,10R)-4-amino-8-hydroxy-7,8,9,10-tetrahydro-6H-7,10-epoxyazepino[1,2-e]purin-6-yl dihydrogen phosphate |
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 | | 03M | | Name: | (5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione | | Formula: | C20 H14 Cl F2 N3 O2 | | SMILES: | Clc1ccc2c(c1C)ncc2/C=C3/C(=O)N(C(=O)N3)Cc4cc(F)c(F)cc4 | | InChi: | InChI=1S/C20H14ClF2N3O2/c1-10-14(21)4-3-13-12(8-24-18(10)13)7-17-19(27)26(20(28)25-17)9-11-2-5-15(22)16(23)6-11/h2-8,24H,9H2,1H3,(H,25,28)/b17-7- | | Definition date: | 2011-10-04 | | Last modified: | 2012-06-22 | | Identifier: | (5Z)-5-[(6-chloro-7-methyl-1H-indol-3-yl)methylidene]-3-(3,4-difluorobenzyl)imidazolidine-2,4-dione |
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