 | | P5K | | Name: | 1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea | | Formula: | C24 H27 N3 O4 S2 | | SMILES: | O=C(Nc2sc(cc2C(=O)N1CCS(=O)(=O)CC1)C(C)(C)C)Nc4c3ccccc3ccc4 | | InChi: | InChI=1S/C24H27N3O4S2/c1-24(2,3)20-15-18(22(28)27-11-13-33(30,31)14-12-27)21(32-20)26-23(29)25-19-10-6-8-16-7-4-5-9-17(16)19/h4-10,15H,11-14H2,1-3H3,(H2,25,26,29) | | Definition date: | 2010-10-12 | | Last modified: | 2011-10-28 | | Identifier: | 1-{5-tert-butyl-3-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]thiophen-2-yl}-3-naphthalen-1-ylurea |
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 | | BXL | | Name: | (3E)-N~8~-(2-aminophenyl)-N~1~-phenyloct-3-enediamide | | Formula: | C20 H23 N3 O2 | | SMILES: | O=C(Nc1ccccc1N)CCC/C=C/CC(=O)Nc2ccccc2 | | InChi: | InChI=1S/C20H23N3O2/c21-17-12-8-9-13-18(17)23-20(25)15-7-2-1-6-14-19(24)22-16-10-4-3-5-11-16/h1,3-6,8-13H,2,7,14-15,21H2,(H,22,24)(H,23,25)/b6-1+ | | Definition date: | 2010-05-07 | | Last modified: | 2011-10-28 | | Identifier: | (3E)-N~8~-(2-aminophenyl)-N~1~-phenyloct-3-enediamide |
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 | | CZ0 | | Name: | 8-hydroxy-4-methyl-9-nitro-2H-benzo[g]chromen-2-one | | Formula: | C14 H9 N O5 | | SMILES: | [O-][N+](=O)c3c2cc1OC(=O)C=C(c1cc2ccc3O)C | | InChi: | InChI=1S/C14H9NO5/c1-7-4-13(17)20-12-6-10-8(5-9(7)12)2-3-11(16)14(10)15(18)19/h2-6,16H,1H3 | | Definition date: | 2010-11-09 | | Last modified: | 2011-10-28 | | Identifier: | 8-hydroxy-4-methyl-9-nitro-2H-benzo[g]chromen-2-one |
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 | | 980 | | Name: | (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one | | Formula: | C23 H30 N8 O3 S | | SMILES: | O=C(N1CCN(CC1)Cc3sc2c(nc(nc2c3C)c4cnc(nc4)N)N5CCOCC5)C(O)C | | InChi: | InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1 | | Definition date: | 2011-09-02 | | Last modified: | 2011-10-28 | | Identifier: | (2S)-1-(4-{[2-(2-aminopyrimidin-5-yl)-7-methyl-4-(morpholin-4-yl)thieno[3,2-d]pyrimidin-6-yl]methyl}piperazin-1-yl)-2-hydroxypropan-1-one |
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 | | 07M | | Name: | 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile | | Formula: | C16 H12 N4 O2 S | | SMILES: | N#Cc1ncccc1CSc2nc(O)c(C#N)c3c2COCC3 | | InChi: | InChI=1S/C16H12N4O2S/c17-6-12-11-3-5-22-8-13(11)16(20-15(12)21)23-9-10-2-1-4-19-14(10)7-18/h1-2,4H,3,5,8-9H2,(H,20,21) | | Definition date: | 2011-09-29 | | Last modified: | 2011-10-28 | | Identifier: | 8-{[(2-cyanopyridin-3-yl)methyl]sulfanyl}-6-hydroxy-3,4-dihydro-1H-pyrano[3,4-c]pyridine-5-carbonitrile |
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 | | F5N | | Name: | 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide | | Formula: | C15 H13 N3 O | | SMILES: | O=C(Nc1ccccc1)Cc2nc3ccccn3c2 | | InChi: | InChI=1S/C15H13N3O/c19-15(17-12-6-2-1-3-7-12)10-13-11-18-9-5-4-8-14(18)16-13/h1-9,11H,10H2,(H,17,19) | | Definition date: | 2010-11-18 | | Last modified: | 2011-10-28 | | Identifier: | 2-(imidazo[1,2-a]pyridin-2-yl)-N-phenylacetamide |
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 | | F7L | | Name: | (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-ol | | Formula: | C14 H20 F N O2 | | SMILES: | Fc1ccccc1COCC(O)CN2CCCC2 | | InChi: | InChI=1S/C14H20FNO2/c15-14-6-2-1-5-12(14)10-18-11-13(17)9-16-7-3-4-8-16/h1-2,5-6,13,17H,3-4,7-11H2/t13-/m0/s1 | | Definition date: | 2010-11-18 | | Last modified: | 2011-10-28 | | Identifier: | (2S)-1-[(2-fluorobenzyl)oxy]-3-(pyrrolidin-1-yl)propan-2-ol |
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 | | F90 | | Name: | 4-chlorobenzyl carbamimidothioate | | Formula: | C8 H9 Cl N2 S | | SMILES: | Clc1ccc(cc1)CSC(=[N@H])N | | InChi: | InChI=1S/C8H9ClN2S/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5H2,(H3,10,11) | | Definition date: | 2010-11-16 | | Last modified: | 2011-10-28 | | Identifier: | 4-chlorobenzyl carbamimidothioate |
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 | | F91 | | Name: | N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine | | Formula: | C14 H14 N2 O2 | | SMILES: | O1c2c(OCC1)cc(cc2)NCc3ccncc3 | | InChi: | InChI=1S/C14H14N2O2/c1-2-13-14(18-8-7-17-13)9-12(1)16-10-11-3-5-15-6-4-11/h1-6,9,16H,7-8,10H2 | | Definition date: | 2010-11-05 | | Last modified: | 2011-10-28 | | Identifier: | N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine |
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 | | F06 | | Name: | 2-chlorobenzyl carbamimidothioate | | Formula: | C8 H9 Cl N2 S | | SMILES: | Clc1ccccc1CSC(=[N@H])N | | InChi: | InChI=1S/C8H9ClN2S/c9-7-4-2-1-3-6(7)5-12-8(10)11/h1-4H,5H2,(H3,10,11) | | Definition date: | 2010-11-16 | | Last modified: | 2011-10-28 | | Identifier: | 2-chlorobenzyl carbamimidothioate |
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 | | 3ME | | Name: | 2'-O-{2-[2-(dimethylamino)ethoxy]ethyl}-5-methyluridine 5'-(dihydrogen phosphate) | | Formula: | C16 H28 N3 O10 P | | SMILES: | O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)C(OCCOCCN(C)C)C2O | | InChi: | InChI=1S/C16H28N3O10P/c1-10-8-19(16(22)17-14(10)21)15-13(27-7-6-26-5-4-18(2)3)12(20)11(29-15)9-28-30(23,24)25/h8,11-13,15,20H,4-7,9H2,1-3H3,(H,17,21,22)(H2,23,24,25)/t11-,12-,13-,15-/m1/s1 | | Definition date: | 2003-03-04 | | Last modified: | 2011-10-27 | | Identifier: | 2'-O-{2-[2-(dimethylamino)ethoxy]ethyl}-5-methyluridine 5'-(dihydrogen phosphate) |
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 | | LRU | | Name: | LAMBDA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II) | | Formula: | C23 H19 N6 Ru | | SMILES: | n1ccn(c1)[Ru+2]73(n4c(c2ccccn23)cccc4)n5ccccc5c6ccccn67 | | InChi: | InChI=1S/2C10H8N2.C3H3N2.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10 | | Definition date: | 2001-10-02 | | Last modified: | 2011-10-25 | | Identifier: | bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1H-imidazol-1-yl)ruthenium(2+) |
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 | | R12 | | Name: | (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid | | Formula: | C20 H24 O3 | | SMILES: | O=C(O)C=C(C=CC=C(C=Cc1c(cc(O)c(c1C)C)C)C)C | | InChi: | InChI=1S/C20H24O3/c1-13(7-6-8-14(2)11-20(22)23)9-10-18-15(3)12-19(21)17(5)16(18)4/h6-12,21H,1-5H3,(H,22,23)/b8-6+,10-9+,13-7+,14-11+ | | Definition date: | 1999-07-08 | | Last modified: | 2011-10-25 | | Identifier: | (2E,4E,6E,8E)-9-(4-hydroxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid |
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 | | DRU | | Name: | DELTA-BIS(2,2'-BIPYRIDINE)IMIDAZOLE RUTHENIUM (II) | | Formula: | C23 H19 N6 Ru | | SMILES: | n1ccn(c1)[Ru+2]73(n4c(c2ccccn23)cccc4)n5ccccc5c6ccccn67 | | InChi: | InChI=1S/2C10H8N2.C3H3N2.Ru/c2*1-3-7-11-9(5-1)10-6-2-4-8-12-10 | | Definition date: | 2011-10-25 | | Last modified: | 2011-10-25 | | Identifier: | bis(2,2'-bipyridine-kappa~2~N~1~,N~1'~)(1H-imidazol-1-yl)ruthenium(2+) |
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 | | TZG | | Name: | (S)-2-amino-3-(2-(2-carboxyethyl)-5-chloro-4-nitrophenyl)propionic acid | | Formula: | C12 H13 Cl N2 O6 | | SMILES: | O=[N+]([O-])c1cc(c(cc1Cl)CC(C(=O)O)N)CCC(=O)O | | InChi: | InChI=1S/C12H13ClN2O6/c13-8-3-7(4-9(14)12(18)19)6(1-2-11(16)17)5-10(8)15(20)21/h3,5,9H,1-2,4,14H2,(H,16,17)(H,18,19)/t9-/m0/s1 | | Definition date: | 2011-10-04 | | Last modified: | 2011-10-21 | | Identifier: | 2-(2-carboxyethyl)-5-chloro-4-nitro-L-phenylalanine |
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 | | YK9 | | Name: | 4-(1H-IMIDAZO[4,5-C]PYRIDIN-2-YL)FLUOREN-9-ONE | | Formula: | C19 H11 N3 O | | SMILES: | O=C4c3cccc(c2nc1cnccc1n2)c3c5ccccc45 | | InChi: | InChI=1S/C19H11N3O/c23-18-12-5-2-1-4-11(12)17-13(18)6-3-7-14(17)19-21-15-8-9-20-10-16(15)22-19/h1-10H,(H,21,22) | | Definition date: | 2011-05-26 | | Last modified: | 2011-10-21 | | Identifier: | 4-(1H-imidazo[4,5-c]pyridin-2-yl)-9H-fluoren-9-one |
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 | | JN4 | | Name: | ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate | | Formula: | C21 H21 N3 O4 S | | SMILES: | O=C(OC=C)c1c3c(sc1NC(=O)Cc2ccccc2)CN(C(=O)NC=C)CC3 | | InChi: | InChI=1S/C21H21N3O4S/c1-3-22-21(27)24-11-10-15-16(13-24)29-19(18(15)20(26)28-4-2)23-17(25)12-14-8-6-5-7-9-14/h3-9H,1-2,10-13H2,(H,22,27)(H,23,25) | | Definition date: | 2011-07-08 | | Last modified: | 2011-10-21 | | Identifier: | ethenyl 6-(ethenylcarbamoyl)-2-[(phenylacetyl)amino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate |
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 | | JN7 | | Name: | 3-cyclopentyl 6-ethenyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate | | Formula: | C22 H24 N2 O5 S2 | | SMILES: | O=C(OC=C)N2Cc1sc(c(c1CC2)C(=O)OC3CCCC3)NC(=O)Cc4sccc4 | | InChi: | InChI=1S/C22H24N2O5S2/c1-2-28-22(27)24-10-9-16-17(13-24)31-20(23-18(25)12-15-8-5-11-30-15)19(16)21(26)29-14-6-3-4-7-14/h2,5,8,11,14H,1,3-4,6-7,9-10,12-13H2,(H,23,25) | | Definition date: | 2011-07-08 | | Last modified: | 2011-10-21 | | Identifier: | 3-cyclopentyl 6-ethenyl 2-[(thiophen-2-ylacetyl)amino]-4,7-dihydrothieno[2,3-c]pyridine-3,6(5H)-dicarboxylate |
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 | | LXV | | Name: | 2,5-dibromo-N-{(3R,5S)-1-[(Z)-iminomethyl]-5-methylpyrrolidin-3-yl}benzenesulfonamide | | Formula: | C12 H15 Br2 N3 O2 S | | SMILES: | Brc1cc(c(Br)cc1)S(=O)(=O)NC2CC(N(C=[N@H])C2)C | | InChi: | InChI=1S/C12H15Br2N3O2S/c1-8-4-10(6-17(8)7-15)16-20(18,19)12-5-9(13)2-3-11(12)14/h2-3,5,7-8,10,15-16H,4,6H2,1H3/b15-7+/t8-,10+/m0/s1 | | Definition date: | 2010-11-02 | | Last modified: | 2011-10-21 | | Identifier: | 2,5-dibromo-N-{(3R,5S)-1-[(Z)-iminomethyl]-5-methylpyrrolidin-3-yl}benzenesulfonamide |
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 | | M06 | | Name: | 3-chloro-5-{[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile | | Formula: | C20 H14 Cl N5 O2 | | SMILES: | N#Cc4cc(OC1=C(C=CN(C1=O)Cc2c3cccnc3nn2)C)cc(Cl)c4 | | InChi: | InChI=1S/C20H14ClN5O2/c1-12-4-6-26(11-17-16-3-2-5-23-19(16)25-24-17)20(27)18(12)28-15-8-13(10-22)7-14(21)9-15/h2-9H,11H2,1H3,(H,23,24,25) | | Definition date: | 2011-08-09 | | Last modified: | 2011-10-21 | | Identifier: | 3-chloro-5-{[4-methyl-2-oxo-1-(2H-pyrazolo[3,4-b]pyridin-3-ylmethyl)-1,2-dihydropyridin-3-yl]oxy}benzonitrile |
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 | | 540 | | Name: | 8-fluoro-6-methoxy-3,4-dimethyl-1-(3-methylpyridin-4-yl)imidazo[1,5-a]quinoxaline | | Formula: | C19 H17 F N4 O | | SMILES: | Fc4cc3c(nc(c2c(nc(c1ccncc1C)n23)C)C)c(OC)c4 | | InChi: | InChI=1S/C19H17FN4O/c1-10-9-21-6-5-14(10)19-23-12(3)18-11(2)22-17-15(24(18)19)7-13(20)8-16(17)25-4/h5-9H,1-4H3 | | Definition date: | 2011-07-11 | | Last modified: | 2011-10-21 | | Identifier: | 8-fluoro-6-methoxy-3,4-dimethyl-1-(3-methylpyridin-4-yl)imidazo[1,5-a]quinoxaline |
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 | | 546 | | Name: | 2-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[1,5-a]pyrido[3,2-e]pyrazine | | Formula: | C18 H17 N5 O | | SMILES: | n2c1c(nc(OC)cc1)n4c(c2C)c(nc4c3c(ccnc3)C)C | | InChi: | InChI=1S/C18H17N5O/c1-10-7-8-19-9-13(10)17-21-12(3)16-11(2)20-14-5-6-15(24-4)22-18(14)23(16)17/h5-9H,1-4H3 | | Definition date: | 2011-07-11 | | Last modified: | 2011-10-21 | | Identifier: | 2-methoxy-6,7-dimethyl-9-(4-methylpyridin-3-yl)imidazo[1,5-a]pyrido[3,2-e]pyrazine |
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 | | 548 | | Name: | 6-chloro-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifluoromethyl)imidazo[1,5-a]quinoxaline | | Formula: | C19 H14 Cl F3 N4 | | SMILES: | FC(F)(F)c4cc3c(nc(c2c(nc(c1ccncc1C)n23)C)C)c(Cl)c4 | | InChi: | InChI=1S/C19H14ClF3N4/c1-9-8-24-5-4-13(9)18-26-11(3)17-10(2)25-16-14(20)6-12(19(21,22)23)7-15(16)27(17)18/h4-8H,1-3H3 | | Definition date: | 2011-07-11 | | Last modified: | 2011-10-21 | | Identifier: | 6-chloro-3,4-dimethyl-1-(3-methylpyridin-4-yl)-8-(trifluoromethyl)imidazo[1,5-a]quinoxaline |
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 | | 3S1 | | Name: | 6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one | | Formula: | C16 H13 N O2 | | SMILES: | O=C2c3ccc(c1ccccc1CO)cc3C=CN2 | | InChi: | InChI=1S/C16H13NO2/c18-10-13-3-1-2-4-14(13)11-5-6-15-12(9-11)7-8-17-16(15)19/h1-9,18H,10H2,(H,17,19) | | Definition date: | 2011-06-15 | | Last modified: | 2011-10-21 | | Identifier: | 6-[2-(hydroxymethyl)phenyl]isoquinolin-1(2H)-one |
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 | | 03W | | Name: | (2R)-propane-1,1,2,3-tetrol | | Formula: | C3 H8 O4 | | SMILES: | OCC(O)C(O)O | | InChi: | InChI=1S/C3H8O4/c4-1-2(5)3(6)7/h2-7H,1H2/t2-/m1/s1 | | Definition date: | 2011-10-11 | | Last modified: | 2011-10-21 | | Identifier: | (2R)-propane-1,1,2,3-tetrol |
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