 | | 5NU | | Name: | 5-nitrouracil | | Formula: | C4 H3 N3 O4 | | SMILES: | O=C1C([N+]([O-])=O)=CNC(=O)N1 | | InChi: | InChI=1S/C4H3N3O4/c8-3-2(7(10)11)1-5-4(9)6-3/h1H,(H2,5,6,8,9) | | Definition date: | 2012-10-25 | | Last modified: | 2013-09-06 | | Release date: | 2013-09-11 | | Identifier: | 5-nitropyrimidine-2,4(1H,3H)-dione |
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 | | K8A | | Name: | 3-bromo-5-(2H-tetrazol-5-yl)pyridine | | Formula: | C6 H4 Br N5 | | SMILES: | Brc2cncc(c1nnnn1)c2 | | InChi: | InChI=1S/C6H4BrN5/c7-5-1-4(2-8-3-5)6-9-11-12-10-6/h1-3H,(H,9,10,11,12) | | Definition date: | 2013-04-29 | | Last modified: | 2013-09-06 | | Release date: | 2013-09-11 | | Identifier: | 3-bromo-5-(2H-tetrazol-5-yl)pyridine |
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 | | K9Y | | Name: | 1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea | | Formula: | C26 H27 N9 O | | SMILES: | O=C(Nc3ccc(n1c2ncnc(N)c2nc1)cc3)Nc5cc(nn5c4ccc(cc4)C)C(C)(C)C | | InChi: | InChI=1S/C26H27N9O/c1-16-5-9-19(10-6-16)35-21(13-20(33-35)26(2,3)4)32-25(36)31-17-7-11-18(12-8-17)34-15-30-22-23(27)28-14-29-24(22)34/h5-15H,1-4H3,(H2,27,28,29)(H2,31,32,36) | | Definition date: | 2013-04-29 | | Last modified: | 2013-09-06 | | Release date: | 2013-09-11 | | Identifier: | 1-[4-(6-amino-9H-purin-9-yl)phenyl]-3-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]urea |
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 | | KAO | | Name: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea | | Formula: | C26 H27 N5 O | | SMILES: | O=C(Nc2ccc(c1cccnc1)cc2)Nc4cc(nn4c3ccc(cc3)C)C(C)(C)C | | InChi: | InChI=1S/C26H27N5O/c1-18-7-13-22(14-8-18)31-24(16-23(30-31)26(2,3)4)29-25(32)28-21-11-9-19(10-12-21)20-6-5-15-27-17-20/h5-17H,1-4H3,(H2,28,29,32) | | Definition date: | 2013-04-29 | | Last modified: | 2013-09-06 | | Release date: | 2013-09-11 | | Identifier: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[4-(pyridin-3-yl)phenyl]urea |
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 | | WS3 | | Name: | 5'-deoxy-5'-[({6-[(alpha-D-galactopyranosyloxy)methyl]pyridin-2-yl}carbonyl)amino]uridine | | Formula: | C22 H28 N4 O12 | | SMILES: | O=C1C=CN(C(=O)N1)C2OC(C(O)C2O)CNC(=O)c3nc(ccc3)COC4OC(C(O)C(O)C4O)CO | | InChi: | InChI=1S/C22H28N4O12/c27-7-12-15(30)16(31)18(33)21(38-12)36-8-9-2-1-3-10(24-9)19(34)23-6-11-14(29)17(32)20(37-11)26-5-4-13(28)25-22(26)35/h1-5,11-12,14-18,20-21,27,29-33H,6-8H2,(H,23,34)(H,25,28,35)/t11-,12-,14-,15+,16+,17-,18-,20-,21+/m1/s1 | | Definition date: | 2013-08-15 | | Last modified: | 2013-09-06 | | Release date: | 2013-09-11 | | Identifier: | 5'-deoxy-5'-[({6-[(alpha-D-galactopyranosyloxy)methyl]pyridin-2-yl}carbonyl)amino]uridine |
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 | | 14J | | Name: | 5-bromofuran-2-carboxylic acid | | Formula: | C5 H3 Br O3 | | SMILES: | O=C(O)c1oc(Br)cc1 | | InChi: | InChI=1S/C5H3BrO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8) | | Definition date: | 2012-10-05 | | Last modified: | 2013-09-06 | | Release date: | 2013-09-11 | | Identifier: | 5-bromofuran-2-carboxylic acid |
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 | | MRV | | Name: | 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide | | Formula: | C29 H41 F2 N5 O | | SMILES: | FC5(F)CCC(C(=O)NC(c1ccccc1)CCN2C4CCC2CC(n3c(nnc3C(C)C)C)C4)CC5 | | InChi: | InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1 | | Definition date: | 2013-09-05 | | Last modified: | 2013-09-06 | | Release date: | 2013-09-11 | | Identifier: | 4,4-difluoro-N-[(1S)-3-{(3-exo)-3-[3-methyl-5-(propan-2-yl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl}-1-phenylpropyl]cyclohexanecarboxamide |
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 | | 26L | | Name: | (1R,2R)-N-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine | | Formula: | C22 H23 N5 | | SMILES: | n1c(ccn2ncc(c12)c4cc3ccccc3cc4)NC5CCCCC5N | | InChi: | InChI=1S/C22H23N5/c23-19-7-3-4-8-20(19)25-21-11-12-27-22(26-21)18(14-24-27)17-10-9-15-5-1-2-6-16(15)13-17/h1-2,5-6,9-14,19-20H,3-4,7-8,23H2,(H,25,26)/t19-,20-/m1/s1 | | Definition date: | 2013-09-02 | | Last modified: | 2013-09-06 | | Release date: | 2013-09-11 | | Identifier: | (1R,2R)-N-[3-(naphthalen-2-yl)pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexane-1,2-diamine |
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 | | D44 | | Name: | N-(2-ethylphenyl)-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide | | Formula: | C16 H16 N4 O S | | SMILES: | O=C(Nc1ccccc1CC)CSc3nc2cccnc2n3 | | InChi: | InChI=1S/C16H16N4OS/c1-2-11-6-3-4-7-12(11)18-14(21)10-22-16-19-13-8-5-9-17-15(13)20-16/h3-9H,2,10H2,1H3,(H,18,21)(H,17,19,20) | | Definition date: | 2011-12-27 | | Last modified: | 2013-09-06 | | Release date: | 2013-09-11 | | Identifier: | N-(2-ethylphenyl)-2-(3H-imidazo[4,5-b]pyridin-2-ylsulfanyl)acetamide |
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 | | 4KA | | Name: | 3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole | | Formula: | C5 H6 N4 | | SMILES: | n1ncc2c1c(nn2)C | | InChi: | InChI=1S/C5H6N4/c1-3-5-4(8-7-3)2-6-9-5/h2H,1H3,(H,6,9)(H,7,8) | | Definition date: | 2013-04-29 | | Last modified: | 2013-09-06 | | Release date: | 2013-09-11 | | Identifier: | 3-methyl-1,5-dihydropyrazolo[4,3-c]pyrazole |
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 | | YUG | | Name: | 2,6-dibromo-3-(2,4-dibromophenoxy)phenol | | Formula: | C12 H6 Br4 O2 | | SMILES: | Brc2ccc(Oc1ccc(Br)cc1Br)c(Br)c2O | | InChi: | InChI=1S/C12H6Br4O2/c13-6-1-3-9(8(15)5-6)18-10-4-2-7(14)12(17)11(10)16/h1-5,17H | | Definition date: | 2013-04-02 | | Last modified: | 2013-08-30 | | Release date: | 2013-09-04 | | Identifier: | 2,6-dibromo-3-(2,4-dibromophenoxy)phenol |
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 | | T6C | | Name: | 2,4,6-trichlorophenol | | Formula: | C6 H3 Cl3 O | | SMILES: | Clc1cc(Cl)cc(Cl)c1O | | InChi: | InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H | | Definition date: | 2013-05-09 | | Last modified: | 2013-08-30 | | Release date: | 2013-09-04 | | Identifier: | 2,4,6-trichlorophenol |
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 | | WMP | | Name: | [(1R,5R,6R,8S)-6-(6-aminopurin-9-yl)-3'-[(R)-oxidanyl(phenyl)methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-8-yl]methyl dihydrogen phosphate | | Formula: | C24 H24 B N5 O9 P | | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH]4O[B-]5(OCc6ccc(cc56)[CH](O)c7ccccc7)O[CH]34 | | InChi: | InChI=1S/C24H24BN5O9P/c26-22-18-23(28-11-27-22)30(12-29-18)24-21-20(17(37-24)10-36-40(32,33)34)38-25(39-21)16-8-14(6-7-15(16)9-35-25)19(31)13-4-2-1-3-5-13/h1-8,11-12,17,19-21,24,31H,9-10H2,(H2,26,27,28)(H2,32,33,34)/q-1/t17-,19+,20-,21+,24+,25-/m0/s1 | | Definition date: | 2013-05-10 | | Last modified: | 2013-08-30 | | Release date: | 2013-09-04 | | Identifier: | [(1R,5R,6R,8S)-6-(6-aminopurin-9-yl)-3'-[(R)-oxidanyl(phenyl)methyl]spiro[2,4,7-trioxa-3-boranuidabicyclo[3.3.0]octane-3,9'-8-oxa-9-boranuidabicyclo[4.3.0]nona-1,3,5-triene]-8-yl]methyl dihydrogen phosphate |
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 | | RHL | | Name: | [N,N-di(pyridin-2-yl-kappaN)dodecanamide]rhodium | | Formula: | C22 H31 N3 O Rh | | SMILES: | O=C(N1c3n([Rh]n2c1cccc2)cccc3)CCCCCCCCCCC | | InChi: | InChI=1S/C22H31N3O.Rh/c1-2-3-4-5-6-7-8-9-10-17-22(26)25(20-15-11-13-18-23-20)21-16-12-14-19-24-21 | | Definition date: | 2013-05-27 | | Last modified: | 2013-08-30 | | Release date: | 2013-09-04 | | Identifier: | [N,N-di(pyridin-2-yl-kappaN)dodecanamide]rhodium |
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 | | 0EV | | Name: | 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Formula: | C26 H32 N6 O | | SMILES: | O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=CN3)CCNCC5CCCCC5 | | InChi: | InChI=1S/C26H32N6O/c33-25-21-15-22-24(32-26(31-22)28-14-11-18-7-3-1-4-8-18)20(23(21)29-17-30-25)12-13-27-16-19-9-5-2-6-10-19/h1,3-4,7-8,15,17,19,27H,2,5-6,9-14,16H2,(H2,28,31,32)(H,29,30,33) | | Definition date: | 2012-08-09 | | Last modified: | 2013-08-30 | | Release date: | 2013-09-04 | | Identifier: | 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
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 | | 0EX | | Name: | 6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Formula: | C26 H27 N7 O | | SMILES: | O=C2c3cc1nc(nc1c(c3N=C(N)N2)CCNCc4ccccc4)NCCc5ccccc5 | | InChi: | InChI=1S/C26H27N7O/c27-25-31-22-19(12-13-28-16-18-9-5-2-6-10-18)23-21(15-20(22)24(34)33-25)30-26(32-23)29-14-11-17-7-3-1-4-8-17/h1-10,15,28H,11-14,16H2,(H2,29,30,32)(H3,27,31,33,34) | | Definition date: | 2012-08-10 | | Last modified: | 2013-08-30 | | Release date: | 2013-09-04 | | Identifier: | 6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
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 | | 0O1 | | Name: | 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Formula: | C25 H31 N7 O | | SMILES: | O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=C(N)N3)CCNCC5CCCC5 | | InChi: | InChI=1S/C25H31N7O/c26-24-30-21-18(11-12-27-15-17-8-4-5-9-17)22-20(14-19(21)23(33)32-24)29-25(31-22)28-13-10-16-6-2-1-3-7-16/h1-3,6-7,14,17,27H,4-5,8-13,15H2,(H2,28,29,31)(H3,26,30,32,33) | | Definition date: | 2012-08-17 | | Last modified: | 2013-08-30 | | Release date: | 2013-09-04 | | Identifier: | 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
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 | | 0WW | | Name: | 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(thiophen-2-ylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Formula: | C23 H28 N6 O S | | SMILES: | O=C1c2cc4nc(nc4c(c2N=CN1)CCNCC3CCCCC3)NCc5sccc5 | | InChi: | InChI=1S/C23H28N6OS/c30-22-18-11-19-21(29-23(28-19)25-13-16-7-4-10-31-16)17(20(18)26-14-27-22)8-9-24-12-15-5-2-1-3-6-15/h4,7,10-11,14-15,24H,1-3,5-6,8-9,12-13H2,(H2,25,28,29)(H,26,27,30) | | Definition date: | 2012-08-09 | | Last modified: | 2013-08-30 | | Release date: | 2013-09-04 | | Identifier: | 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(thiophen-2-ylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
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 | | 0WX | | Name: | 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Formula: | C24 H35 N7 O2 | | SMILES: | O=C2c3cc5nc(NCCN1CCOCC1)nc5c(c3N=CN2)CCNCC4CCCCC4 | | InChi: | InChI=1S/C24H35N7O2/c32-23-19-14-20-22(30-24(29-20)26-8-9-31-10-12-33-13-11-31)18(21(19)27-16-28-23)6-7-25-15-17-4-2-1-3-5-17/h14,16-17,25H,1-13,15H2,(H2,26,29,30)(H,27,28,32) | | Definition date: | 2012-08-10 | | Last modified: | 2013-08-30 | | Release date: | 2013-09-04 | | Identifier: | 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
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 | | 0WY | | Name: | 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | | Formula: | C26 H33 N7 O | | SMILES: | O=C3c4cc2nc(NCCc1ccccc1)nc2c(c4N=C(N)N3)CCNCC5CCCCC5 | | InChi: | InChI=1S/C26H33N7O/c27-25-31-22-19(12-13-28-16-18-9-5-2-6-10-18)23-21(15-20(22)24(34)33-25)30-26(32-23)29-14-11-17-7-3-1-4-8-17/h1,3-4,7-8,15,18,28H,2,5-6,9-14,16H2,(H2,29,30,32)(H3,27,31,33,34) | | Definition date: | 2012-08-10 | | Last modified: | 2013-08-30 | | Release date: | 2013-09-04 | | Identifier: | 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one |
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 | | 0XA | | Name: | (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione | | Formula: | C29 H41 N3 O5 | | SMILES: | O=C1c3cc(cc(C(=O)NC(COCC=CCCC1)C(O)CNC(c2ncc(o2)C(C)(C)C)(C)C)c3)C | | InChi: | InChI=1S/C29H41N3O5/c1-19-13-20-15-21(14-19)26(35)32-22(18-36-12-10-8-7-9-11-23(20)33)24(34)16-31-29(5,6)27-30-17-25(37-27)28(2,3)4/h8,10,13-15,17,22,24,31,34H,7,9,11-12,16,18H2,1-6H3,(H,32,35)/b10-8+/t22-,24+/m0/s1 | | Definition date: | 2012-09-04 | | Last modified: | 2013-08-30 | | Release date: | 2013-09-04 | | Identifier: | (4S,8E)-4-[(1R)-2-{[2-(5-tert-butyl-1,3-oxazol-2-yl)propan-2-yl]amino}-1-hydroxyethyl]-16-methyl-6-oxa-3-azabicyclo[12.3.1]octadeca-1(18),8,14,16-tetraene-2,13-dione |
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 | | 10N | | Name: | N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide | | Formula: | C22 H20 N6 O2 S | | SMILES: | O=S(=O)(N(c1ncccc1CNc2c(C#N)cnc4c2cc(c3ccccc3)n4)C)C | | InChi: | InChI=1S/C22H20N6O2S/c1-28(31(2,29)30)22-16(9-6-10-24-22)13-25-20-17(12-23)14-26-21-18(20)11-19(27-21)15-7-4-3-5-8-15/h3-11,14H,13H2,1-2H3,(H2,25,26,27) | | Definition date: | 2012-09-23 | | Last modified: | 2013-08-30 | | Release date: | 2013-09-04 | | Identifier: | N-(3-{[(5-cyano-2-phenyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]methyl}pyridin-2-yl)-N-methylmethanesulfonamide |
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 | | 18I | | Name: | 3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide | | Formula: | C29 H22 F2 N4 O2 | | SMILES: | Fc1cccc(c1)c2ccc(c(F)c2)C(=O)NC(C(=O)Nc3ccncc3)Cc5c4ccccc4nc5 | | InChi: | InChI=1S/C29H22F2N4O2/c30-21-5-3-4-18(14-21)19-8-9-24(25(31)15-19)28(36)35-27(29(37)34-22-10-12-32-13-11-22)16-20-17-33-26-7-2-1-6-23(20)26/h1-15,17,27,33H,16H2,(H,35,36)(H,32,34,37)/t27-/m0/s1 | | Definition date: | 2013-04-08 | | Last modified: | 2013-08-30 | | Release date: | 2013-09-04 | | Identifier: | 3,3'-difluoro-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]biphenyl-4-carboxamide |
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 | | 1FO | | Name: | 6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid | | Formula: | C17 H12 F N O5 | | SMILES: | O=C(c1cc(/C=C/C(=O)C=C(/O)C(=O)O)nc1)c2cccc(F)c2 | | InChi: | InChI=1S/C17H12FNO5/c18-12-3-1-2-10(6-12)16(22)11-7-13(19-9-11)4-5-14(20)8-15(21)17(23)24/h1-9,19,21H,(H,23,24)/b5-4+,15-8- | | Definition date: | 2013-01-17 | | Last modified: | 2013-08-30 | | Release date: | 2013-09-04 | | Identifier: | (2Z,5E)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid |
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 | | 1FQ | | Name: | (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid | | Formula: | C17 H12 F N O5 | | SMILES: | O=C(c1cc(/C=C/C(=O)C=C(/O)C(=O)O)nc1)c2ccc(F)cc2 | | InChi: | InChI=1S/C17H12FNO5/c18-12-3-1-10(2-4-12)16(22)11-7-13(19-9-11)5-6-14(20)8-15(21)17(23)24/h1-9,19,21H,(H,23,24)/b6-5+,15-8- | | Definition date: | 2013-01-17 | | Last modified: | 2013-08-30 | | Release date: | 2013-09-04 | | Identifier: | (2Z,5E)-6-[4-(4-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexa-2,5-dienoic acid |
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