 | | X0A | | Name: | 2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chlorophenol | | Formula: | C15 H12 Cl N5 O | | SMILES: | Clc3cc(c1nc(nc(n1)Nc2ccccc2)N)c(O)cc3 | | InChi: | InChI=1S/C15H12ClN5O/c16-9-6-7-12(22)11(8-9)13-19-14(17)21-15(20-13)18-10-4-2-1-3-5-10/h1-8,22H,(H3,17,18,19,20,21) | | Definition date: | 2011-02-17 | | Last modified: | 2012-08-03 | | Identifier: | 2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chlorophenol |
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 | | Q18 | | Name: | (2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one | | Formula: | C24 H24 N2 O3 | | SMILES: | O=C1c4ccc(O)c(c4O/C1=Cc3c2ccccc2nc3)CN5CCCCCC5 | | InChi: | InChI=1S/C24H24N2O3/c27-21-10-9-18-23(28)22(13-16-14-25-20-8-4-3-7-17(16)20)29-24(18)19(21)15-26-11-5-1-2-6-12-26/h3-4,7-10,13-14,25,27H,1-2,5-6,11-12,15H2/b22-13- | | Definition date: | 2011-12-01 | | Last modified: | 2012-08-03 | | Identifier: | (2Z)-7-(azepan-1-ylmethyl)-6-hydroxy-2-(1H-indol-3-ylmethylidene)-1-benzofuran-3(2H)-one |
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 | | KCT | | Name: | (5S)-7-oxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5-carboxylic acid | | Formula: | C21 H13 N3 O3 | | SMILES: | O=C(O)C6c5c2c1ccccc1nc2c4nc3ccccc3c4c5C(=O)N6 | | InChi: | InChI=1S/C21H13N3O3/c25-20-16-14-10-6-2-4-8-12(10)23-18(14)17-13(15(16)19(24-20)21(26)27)9-5-1-3-7-11(9)22-17/h1-8,19,22-23H,(H,24,25)(H,26,27)/t19-/m0/s1 | | Definition date: | 2012-05-09 | | Last modified: | 2012-08-03 | | Identifier: | (5S)-7-oxo-6,7,12,13-tetrahydro-5H-indolo[2,3-a]pyrrolo[3,4-c]carbazole-5-carboxylic acid |
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 | | JT1 | | Name: | (2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}piperazine-2-carboxamide | | Formula: | C28 H23 F7 N6 O4 S2 | | SMILES: | FC(F)(F)Oc1ccc(cc1F)CNC(=O)C6N(S(=O)(=O)c2ccc(cc2)C(F)(F)F)CCN(c3nc4nc(ncc4s3)C5CC5)C6 | | InChi: | InChI=1S/C28H23F7N6O4S2/c29-19-11-15(1-8-21(19)45-28(33,34)35)12-37-25(42)20-14-40(26-39-24-22(46-26)13-36-23(38-24)16-2-3-16)9-10-41(20)47(43,44)18-6-4-17(5-7-18)27(30,31)32/h1,4-8,11,13,16,20H,2-3,9-10,12,14H2,(H,37,42)/t20-/m1/s1 | | Definition date: | 2012-04-11 | | Last modified: | 2012-08-03 | | Identifier: | (2R)-4-(5-cyclopropyl[1,3]thiazolo[4,5-d]pyrimidin-2-yl)-N-[3-fluoro-4-(trifluoromethoxy)benzyl]-1-{[4-(trifluoromethyl)phenyl]sulfonyl}piperazine-2-carboxamide |
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 | | 0N7 | | Name: | 2-hydroxyisoquinoline-1,3(2H,4H)-dione | | Formula: | C9 H7 N O3 | | SMILES: | O=C2c1c(cccc1)CC(=O)N2O | | InChi: | InChI=1S/C9H7NO3/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h1-4,13H,5H2 | | Definition date: | 2012-03-15 | | Last modified: | 2012-08-03 | | Identifier: | 2-hydroxyisoquinoline-1,3(2H,4H)-dione |
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 | | 0N8 | | Name: | (2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid | | Formula: | C23 H24 Cl N O4 | | SMILES: | O=C(O)C(O)=CC(=O)C2(CCN(Cc1ccccc1)CC2)Cc3ccc(Cl)cc3 | | InChi: | InChI=1S/C23H24ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h1-9,14,26H,10-13,15-16H2,(H,28,29)/b20-14- | | Definition date: | 2012-03-15 | | Last modified: | 2012-08-03 | | Identifier: | (2Z)-4-[1-benzyl-4-(4-chlorobenzyl)piperidin-4-yl]-2-hydroxy-4-oxobut-2-enoic acid |
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 | | 0N9 | | Name: | 5-hydroxy-2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid | | Formula: | C9 H8 N4 O4 | | SMILES: | O=C(O)C=1N=C(NC(=O)C=1O)c2ncn(c2)C | | InChi: | InChI=1S/C9H8N4O4/c1-13-2-4(10-3-13)7-11-5(9(16)17)6(14)8(15)12-7/h2-3,14H,1H3,(H,16,17)(H,11,12,15) | | Definition date: | 2012-03-15 | | Last modified: | 2012-08-03 | | Identifier: | 5-hydroxy-2-(1-methyl-1H-imidazol-4-yl)-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid |
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 | | F1S | | Name: | N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide | | Formula: | C20 H23 Cl N8 O3 S | | SMILES: | O=S(=O)(Nc1cc(cnc1Cl)Nc3ncc(cc3c2nc(nc(n2)N)C)C4CCOCC4)C | | InChi: | InChI=1S/C20H23ClN8O3S/c1-11-25-19(28-20(22)26-11)15-7-13(12-3-5-32-6-4-12)9-24-18(15)27-14-8-16(17(21)23-10-14)29-33(2,30)31/h7-10,12,29H,3-6H2,1-2H3,(H,24,27)(H2,22,25,26,28) | | Definition date: | 2012-05-24 | | Last modified: | 2012-08-03 | | Identifier: | N-(5-{[3-(4-amino-6-methyl-1,3,5-triazin-2-yl)-5-(tetrahydro-2H-pyran-4-yl)pyridin-2-yl]amino}-2-chloropyridin-3-yl)methanesulfonamide |
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 | | 0WA | | Name: | 4-fluoro-2-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]amino}phenol | | Formula: | C14 H10 F N3 O S | | SMILES: | Fc1cc(c(O)cc1)Nc2nc(cs2)c3ccncc3 | | InChi: | InChI=1S/C14H10FN3OS/c15-10-1-2-13(19)11(7-10)17-14-18-12(8-20-14)9-3-5-16-6-4-9/h1-8,19H,(H,17,18) | | Definition date: | 2012-07-22 | | Last modified: | 2012-08-03 | | Identifier: | 4-fluoro-2-{[4-(pyridin-4-yl)-1,3-thiazol-2-yl]amino}phenol |
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 | | 0WB | | Name: | 3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl}benzonitrile | | Formula: | C16 H10 F N3 O S | | SMILES: | N#Cc3cccc(c1nc(sc1)Nc2c(O)ccc(F)c2)c3 | | InChi: | InChI=1S/C16H10FN3OS/c17-12-4-5-15(21)13(7-12)19-16-20-14(9-22-16)11-3-1-2-10(6-11)8-18/h1-7,9,21H,(H,19,20) | | Definition date: | 2012-07-22 | | Last modified: | 2012-08-03 | | Identifier: | 3-{2-[(5-fluoro-2-hydroxyphenyl)amino]-1,3-thiazol-4-yl}benzonitrile |
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 | | 3RG | | Name: | 2-[(carboxymethyl)amino]benzoic acid | | Formula: | C9 H9 N O4 | | SMILES: | O=C(O)c1ccccc1NCC(=O)O | | InChi: | InChI=1S/C9H9NO4/c11-8(12)5-10-7-4-2-1-3-6(7)9(13)14/h1-4,10H,5H2,(H,11,12)(H,13,14) | | Definition date: | 2011-07-26 | | Last modified: | 2012-08-03 | | Identifier: | 2-[(carboxymethyl)amino]benzoic acid |
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 | | 04R | | Name: | [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid | | Formula: | C10 H11 F3 N2 O2 | | SMILES: | FC(F)(F)c1nn(c2c1CCCC2)CC(=O)O | | InChi: | InChI=1S/C10H11F3N2O2/c11-10(12,13)9-6-3-1-2-4-7(6)15(14-9)5-8(16)17/h1-5H2,(H,16,17) | | Definition date: | 2012-08-01 | | Last modified: | 2012-08-03 | | Identifier: | [3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]acetic acid |
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 | | 4RG | | Name: | 3-(phenoxymethyl)benzoic acid | | Formula: | C14 H12 O3 | | SMILES: | O=C(O)c1cccc(c1)COc2ccccc2 | | InChi: | InChI=1S/C14H12O3/c15-14(16)12-6-4-5-11(9-12)10-17-13-7-2-1-3-8-13/h1-9H,10H2,(H,15,16) | | Definition date: | 2011-07-27 | | Last modified: | 2012-08-03 | | Identifier: | 3-(phenoxymethyl)benzoic acid |
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 | | 581 | | Name: | 2-[3-(acetylamino)phenyl]-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid | | Formula: | C13 H11 N3 O5 | | SMILES: | O=C2C(O)=C(N=C(c1cccc(NC(=O)C)c1)N2)C(=O)O | | InChi: | InChI=1S/C13H11N3O5/c1-6(17)14-8-4-2-3-7(5-8)11-15-9(13(20)21)10(18)12(19)16-11/h2-5,18H,1H3,(H,14,17)(H,20,21)(H,15,16,19) | | Definition date: | 2012-03-15 | | Last modified: | 2012-08-03 | | Identifier: | 2-[3-(acetylamino)phenyl]-5-hydroxy-6-oxo-1,6-dihydropyrimidine-4-carboxylic acid |
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 | | 5RG | | Name: | 2-amino-5-fluorobenzoic acid | | Formula: | C7 H6 F N O2 | | SMILES: | O=C(O)c1cc(F)ccc1N | | InChi: | InChI=1S/C7H6FNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11) | | Definition date: | 2011-08-03 | | Last modified: | 2012-08-03 | | Identifier: | 2-amino-5-fluorobenzoic acid |
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 | | 19Z | | Name: | 2-[(4-hydroxybenzyl)amino]-5-nitrobenzamide | | Formula: | C14 H13 N3 O4 | | SMILES: | [O-][N+](=O)c2ccc(NCc1ccc(O)cc1)c(C(=O)N)c2 | | InChi: | InChI=1S/C14H13N3O4/c15-14(19)12-7-10(17(20)21)3-6-13(12)16-8-9-1-4-11(18)5-2-9/h1-7,16,18H,8H2,(H2,15,19) | | Definition date: | 2011-04-21 | | Last modified: | 2012-08-03 | | Identifier: | 2-[(4-hydroxybenzyl)amino]-5-nitrobenzamide |
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 | | 24Z | | Name: | 4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]phenyl}amino)butanoic acid | | Formula: | C17 H19 N5 O5 | | SMILES: | O=C(O)CCCNc2cc(NCc1cccnc1)c(C(=O)N)cc2[N+]([O-])=O | | InChi: | InChI=1S/C17H19N5O5/c18-17(25)12-7-15(22(26)27)14(20-6-2-4-16(23)24)8-13(12)21-10-11-3-1-5-19-9-11/h1,3,5,7-9,20-21H,2,4,6,10H2,(H2,18,25)(H,23,24) | | Definition date: | 2011-04-28 | | Last modified: | 2012-08-03 | | Identifier: | 4-({4-carbamoyl-2-nitro-5-[(pyridin-3-ylmethyl)amino]phenyl}amino)butanoic acid |
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 | | 924 | | Name: | 1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone | | Formula: | C23 H19 N3 O S | | SMILES: | O=C(N4c3ccc(c1c2c(sc1)ccnc2N)cc3CC4)Cc5ccccc5 | | InChi: | InChI=1S/C23H19N3OS/c24-23-22-18(14-28-20(22)8-10-25-23)16-6-7-19-17(13-16)9-11-26(19)21(27)12-15-4-2-1-3-5-15/h1-8,10,13-14H,9,11-12H2,(H2,24,25) | | Definition date: | 2012-07-24 | | Last modified: | 2012-08-03 | | Identifier: | 1-[5-(4-aminothieno[3,2-c]pyridin-3-yl)-2,3-dihydro-1H-indol-1-yl]-2-phenylethanone |
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 | | FMR | | Name: | FUMARATE | | Formula: | C4 H2 O4 | | SMILES: | [O-]C(=O)C=CC([O-])=O | | InChi: | InChI=1S/C4H4O4/c5-3(6)1-2-4(7)8/h1-2H,(H,5,6)(H,7,8)/p-2/b2-1+ | | Definition date: | 1999-11-17 | | Last modified: | 2012-08-01 | | Identifier: | (2E)-but-2-enedioate |
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 | | NC8 | | Name: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium | | Formula: | C30 H34 Br N4 O3 | | SMILES: | Brc1ccc(cc1)C(=O)OCC4=CC[NH2+]CC(CN(C(=O)Cc2ccc(N)cc2)Cc3ccc(N)cc3)C4 | | InChi: | InChI=1S/C30H33BrN4O3/c31-26-7-5-25(6-8-26)30(37)38-20-23-13-14-34-17-24(15-23)19-35(18-22-3-11-28(33)12-4-22)29(36)16-21-1-9-27(32)10-2-21/h1-13,24,34H,14-20,32-33H2/p+1/t24-/m1/s1 | | Definition date: | 2011-08-08 | | Last modified: | 2012-07-27 | | Identifier: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-{[(4-bromobenzoyl)oxy]methyl}-2,3,4,7-tetrahydro-1H-azepinium |
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 | | NC9 | | Name: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium | | Formula: | C23 H31 N4 O2 | | SMILES: | O=C(N(CC1CC(=CC[NH2+]C1)CO)Cc2ccc(N)cc2)Cc3ccc(N)cc3 | | InChi: | InChI=1S/C23H30N4O2/c24-21-5-1-17(2-6-21)12-23(29)27(14-18-3-7-22(25)8-4-18)15-20-11-19(16-28)9-10-26-13-20/h1-9,20,26,28H,10-16,24-25H2/p+1/t20-/m1/s1 | | Definition date: | 2011-08-08 | | Last modified: | 2012-07-27 | | Identifier: | (3R)-3-({(4-aminobenzyl)[(4-aminophenyl)acetyl]amino}methyl)-5-(hydroxymethyl)-2,3,4,7-tetrahydro-1H-azepinium |
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 | | UBS | | Name: | N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-valine | | Formula: | C20 H32 N3 O7 P | | SMILES: | O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)C(C)C | | InChi: | InChI=1S/C20H32N3O7P/c1-13(2)10-16(18(24)22-17(14(3)4)19(25)26)23-31(28,29)12-21-20(27)30-11-15-8-6-5-7-9-15/h5-9,13-14,16-17H,10-12H2,1-4H3,(H,21,27)(H,22,24)(H,25,26)(H2,23,28,29)/t16-,17-/m0/s1 | | Definition date: | 2011-08-03 | | Last modified: | 2012-07-27 | | Identifier: | N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-valine |
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 | | UBT | | Name: | N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucylglycine | | Formula: | C17 H26 N3 O7 P | | SMILES: | O=C(O)CNC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C | | InChi: | InChI=1S/C17H26N3O7P/c1-12(2)8-14(16(23)18-9-15(21)22)20-28(25,26)11-19-17(24)27-10-13-6-4-3-5-7-13/h3-7,12,14H,8-11H2,1-2H3,(H,18,23)(H,19,24)(H,21,22)(H2,20,25,26)/t14-/m0/s1 | | Definition date: | 2011-08-03 | | Last modified: | 2012-07-27 | | Identifier: | N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucylglycine |
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 | | UBV | | Name: | N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-isoleucine | | Formula: | C21 H34 N3 O7 P | | SMILES: | O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)C(C)CC | | InChi: | InChI=1S/C21H34N3O7P/c1-5-15(4)18(20(26)27)23-19(25)17(11-14(2)3)24-32(29,30)13-22-21(28)31-12-16-9-7-6-8-10-16/h6-10,14-15,17-18H,5,11-13H2,1-4H3,(H,22,28)(H,23,25)(H,26,27)(H2,24,29,30)/t15-,17-,18-/m0/s1 | | Definition date: | 2011-08-03 | | Last modified: | 2012-07-27 | | Identifier: | N-[(S)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-isoleucine |
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 | | UBW | | Name: | N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-norvaline | | Formula: | C20 H32 N3 O7 P | | SMILES: | O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1ccccc1)CC(C)C)CCC | | InChi: | InChI=1S/C20H32N3O7P/c1-4-8-16(19(25)26)22-18(24)17(11-14(2)3)23-31(28,29)13-21-20(27)30-12-15-9-6-5-7-10-15/h5-7,9-10,14,16-17H,4,8,11-13H2,1-3H3,(H,21,27)(H,22,24)(H,25,26)(H2,23,28,29)/t16-,17-/m0/s1 | | Definition date: | 2011-08-03 | | Last modified: | 2012-07-27 | | Identifier: | N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-norvaline |
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