 | | RW3 | | 表記: | N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]acetamide | | 組成式: | C29 H28 N10 O S | | SMILES: | O=C(Nc1nc2ccc(cc2s1)c4nn(c3ncnc(N)c34)Cc6cc7ccccc7nc6N5CCN(C)CC5)C | | InChi: | InChI=1S/C29H28N10OS/c1-17(40)33-29-35-22-8-7-19(14-23(22)41-29)25-24-26(30)31-16-32-28(24)39(36-25)15-20-13-18-5-3-4-6-21(18)34-27(20)38-11-9-37(2)10-12-38/h3-8,13-14,16H,9-12,15H2,1-2H3,(H2,30,31,32)(H,33,35,40) | | 定義日: | 2009-11-09 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | N-[6-(4-amino-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzothiazol-2-yl]acetamide |
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 | | RW4 | | 表記: | 3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine | | 組成式: | C27 H26 N10 S | | SMILES: | n1c2ccc(cc2sc1N)c4nn(c3ncnc(N)c34)Cc6cc7ccccc7nc6N5CCN(C)CC5 | | InChi: | InChI=1S/C27H26N10S/c1-35-8-10-36(11-9-35)25-18(12-16-4-2-3-5-19(16)32-25)14-37-26-22(24(28)30-15-31-26)23(34-37)17-6-7-20-21(13-17)38-27(29)33-20/h2-7,12-13,15H,8-11,14H2,1H3,(H2,29,33)(H2,28,30,31) | | 定義日: | 2009-11-09 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | 3-(2-amino-1,3-benzothiazol-6-yl)-1-{[2-(4-methylpiperazin-1-yl)quinolin-3-yl]methyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine |
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 | | RXB | | 表記: | (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate | | 組成式: | C19 H14 N2 O6 | | SMILES: | O=C(OC(c1ccccc1)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O)C | | InChi: | InChI=1S/C19H14N2O6/c1-10(22)27-16(11-6-3-2-4-7-11)19(26)20-13-9-5-8-12-14(13)15(23)18(25)21-17(12)24/h2-9,16H,1H3,(H,20,26)(H,21,24,25)/t16-/m0/s1 | | 定義日: | 2008-06-13 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | (1S)-2-oxo-1-phenyl-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate |
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 | | RXC | | 表記: | (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate | | 組成式: | C19 H13 Cl N2 O6 | | SMILES: | Clc1cccc(c1)C(OC(=O)C)C(=O)Nc2cccc3c2C(=O)C(=O)NC3=O | | InChi: | InChI=1S/C19H13ClN2O6/c1-9(23)28-16(10-4-2-5-11(20)8-10)19(27)21-13-7-3-6-12-14(13)15(24)18(26)22-17(12)25/h2-8,16H,1H3,(H,21,27)(H,22,25,26)/t16-/m0/s1 | | 定義日: | 2008-06-12 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | (1S)-1-(3-chlorophenyl)-2-oxo-2-[(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-5-yl)amino]ethyl acetate |
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 | | RXD | | 表記: | N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide | | 組成式: | C21 H18 F N3 O6 | | SMILES: | FCCOc1cccc(c1)NC(=O)CCC(=O)Nc2ccc3C(=O)NC(=O)C(=O)c3c2 | | InChi: | InChI=1S/C21H18FN3O6/c22-8-9-31-14-3-1-2-12(10-14)23-17(26)6-7-18(27)24-13-4-5-15-16(11-13)19(28)21(30)25-20(15)29/h1-5,10-11H,6-9H2,(H,23,26)(H,24,27)(H,25,29,30) | | 定義日: | 2008-06-13 | | 最終更新日: | 2011-06-04 | | 識別子（ID）: | N-[3-(2-fluoroethoxy)phenyl]-N'-(1,3,4-trioxo-1,2,3,4-tetrahydroisoquinolin-6-yl)butanediamide |
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 | | INT | | 表記: | [[PHENYLMETHYLOXY-CARBONYL]-ALANINYL]-VALINYL-[PHENYL-1-HYDROXYPROP-2-YL]-AMINE | | 組成式: | C25 H33 N3 O5 | | SMILES: | O=C(NC(Cc1ccccc1)CO)C(NC(=O)C(NC(=O)OCc2ccccc2)C)C(C)C | | InChi: | InChI=1/C25H33N3O5/c1-17(2)22(24(31)27-21(15-29)14-19-10-6-4-7-11-19)28-23(30)18(3)26-25(32)33-16-20-12-8-5-9-13-20/h4-13,17-18,21-22,29H,14-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t18-,21-,22-/m0/s1/f/h26-28H | | 別名: | TL-3-093 | | 定義日: | 1999-07-08 | | 最終更新日: | 2009-12-09 | | 識別子（ID）: | N-[(benzyloxy)carbonyl]-L-alanyl-N-[(1S)-1-benzyl-2-hydroxyethyl]-L-valinamide |
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 | | QEH | | 表記: | (7R)-4,7-DIHYDROXY-N,N,N-TRIMETHYL-10-OXO-3,5,9-TRIOXA-4-PHOSPHAHEPTACOSAN-1-AMINIUM 4-OXIDE | | 組成式: | C26 H55 N O7 P | | SMILES: | O=C(OCC(O)COP(=O)(OCC[N+](C)(C)C)O)CCCCCCCCCCCCCCCCC | | InChi: | InChI=1/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/p+1/t25-/m1/s1/fC26H55NO7P/h30H/q+1 | | 別名: | L-ALPHA LYSOPHOSPHATIDYLCHOLINE,STEAROYL | | 定義日: | 2007-10-30 | | 最終更新日: | 2009-09-09 | | 識別子（ID）: | (4R,7R)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacosan-1-aminium 4-oxide |
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 | | MB0 | | 表記: | (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile | | 組成式: | C18 H18 Cl2 N4 O | | SMILES: | N#CC4c1c(n(c2c1ccc(Cl)c2Cl)C)C(=O)NC34CCN(C)CC3 | | InChi: | InChI=1/C18H18Cl2N4O/c1-23-7-5-18(6-8-23)11(9-21)13-10-3-4-12(19)14(20)15(10)24(2)16(13)17(25)22-18/h3-4,11H,5-8H2,1-2H3,(H,22,25)/t11-/m1/s1/f/h22H | | 定義日: | 2008-05-01 | | 最終更新日: | 2009-08-04 | | 識別子（ID）: | (4R)-7,8-dichloro-1',9-dimethyl-1-oxo-1,2,4,9-tetrahydrospiro[beta-carboline-3,4'-piperidine]-4-carbonitrile |
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 | | T36 | | 表記: | SPLIT LINKAGE THYMIDINE 5'-MONOPHOSPHATE | | 組成式: | C10 H15 N2 O7 P | | SMILES: | O=C1N=CC(=CN1C2OC(C(O)C2)COP(=O)(O)O)C | | InChi: | InChI=1/C10H15N2O7P/c1-6-3-11-10(14)12(4-6)9-2-7(13)8(19-9)5-18-20(15,16)17/h3-4,7-9,13H,2,5H2,1H3,(H2,15,16,17)/t7-,8+,9+/m0/s1/f/h15-16H | | 定義日: | 2004-07-12 | | 最終更新日: | 2009-01-07 | | 識別子（ID）: | 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-methylpyrimidin-2(1H)-one |
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 | | GLI | | 表記: | ALA-ALA-PHE-PSI((S)-CHOH-CH2)-GLY-VAL-VAL-OME | | 組成式: | C29 H47 N5 O7 | | SMILES: | O=C(OC)C(NC(=O)C(NC(=O)CCC(O)C(NC(=O)C(NC(=O)C(N)C)C)Cc1ccccc1)C(C)C)C(C)C | | InChi: | InChI=1/C29H47N5O7/c1-16(2)24(28(39)34-25(17(3)4)29(40)41-7)33-23(36)14-13-22(35)21(15-20-11-9-8-10-12-20)32-27(38)19(6)31-26(37)18(5)30/h8-12,16-19,21-22,24-25,35H,13-15,30H2,1-7H3,(H,31,37)(H,32,38)(H,33,36)(H,34,39)/t18-,19-,21-,22-,24-,25-/m0/s1/f/h31-34H | | 別名: | SKF 107457 | | 定義日: | 1999-07-08 | | 最終更新日: | 2008-10-14 | | 識別子（ID）: | methyl N-{(4S,5S)-5-[(L-alanyl-L-alanyl)amino]-4-hydroxy-6-phenylhexanoyl}-L-valyl-L-valinate |
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 | | U18 | | 表記: | (S)-2-(5-(((1,2-DIHYDRO-3-METHYL-1-OXOBENZO(F)QUINAZOLIN-9-YL)METHYL)AMINO)1-OXO-2-ISOINDOLINYL)GLUTARIC ACID | | 組成式: | C27 H24 N4 O6 | | SMILES: | O=C(O)C(N5C(=O)c1c(cc(cc1)NCc4cc3c(ccc2N=C(NC(=O)c23)C)cc4)C5)CCC(=O)O | | InChi: | InChI=1/C27H24N4O6/c1-14-29-21-7-4-16-3-2-15(10-20(16)24(21)25(34)30-14)12-28-18-5-6-19-17(11-18)13-31(26(19)35)22(27(36)37)8-9-23(32)33/h2-7,10-11,22,28H,8-9,12-13H2,1H3,(H,32,33)(H,36,37)(H,29,30,34)/t22-/m0/s1/f/h30,32,36H | | 定義日: | 1999-07-08 | | 最終更新日: | 2008-10-14 | | 識別子（ID）: | (2S)-2-(5-{[(3-methyl-1-oxo-1,2-dihydrobenzo[f]quinazolin-9-yl)methyl]amino}-1-oxo-1,3-dihydro-2H-isoindol-2-yl)pentanedioic acid |
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 | | LP2 | | 表記: | N2-[[[3-NAPHTYL-N-METHYLCARBONYL-ALANINYL-VALINYL]-AMINO-[1-[2-METHYL-PROPANYL]-2-HYDROXY-PROPAN-3-YL]-CARBONYL]-3-METHYL-ALANYL]-3-NAPHTYL-ALANYL-AMINE | | 組成式: | C45 H58 N6 O7 | | SMILES: | O=C(N)C(NC(=O)C(NC(=O)CC(O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc2cccc1ccccc12)C(C)C)CC(C)C)CC)Cc4c3ccccc3ccc4 | | InChi: | InChI=1/C45H58N6O7/c1-7-35(43(56)50-37(42(46)55)23-31-18-12-16-29-14-8-10-20-33(29)31)48-40(54)25-39(53)36(22-26(2)3)49-45(58)41(27(4)5)51-44(57)38(47-28(6)52)24-32-19-13-17-30-15-9-11-21-34(30)32/h8-21,26-27,35-39,41,53H,7,22-25H2,1-6H3,(H2,46,55)(H,47,52)(H,48,54)(H,49,58)(H,50,56)(H,51,57)/t35-,36-,37-,38-,39-,41-/m0/s1/f/h47-51H,46H2 | | 定義日: | 1999-07-08 | | 最終更新日: | 2008-10-14 | | 識別子（ID）: | (4S,7S,10S,11S,15S,18S)-15-ethyl-11-hydroxy-7-(1-methylethyl)-10-(2-methylpropyl)-4,18-bis(naphthalen-1-ylmethyl)-2,5,8,13,16-pentaoxo-3,6,9,14,17-pentaazanonadecan-19-amide (non-preferred name) |
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 | | HQ | | 表記: | 2-HEPTYL-1,4-DIHYDROXY-QUINOLINIUM | | 組成式: | C16 H21 N O2 | | SMILES: | [O-][n+]2c1ccccc1c(O)cc2CCCCCCC | | InChi: | InChI=1/C16H21NO2/c1-2-3-4-5-6-9-13-12-16(18)14-10-7-8-11-15(14)17(13)19/h7-8,10-12,18H,2-6,9H2,1H3 | | 定義日: | 2002-01-18 | | 最終更新日: | 2008-10-14 | | 識別子（ID）: | 2-heptylquinolin-4-ol 1-oxide |
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 | | POC | | 表記: | PHOSPHOCHOLINE | | 組成式: | C5 H15 N O4 P | | SMILES: | O=P(O)(O)OCC[N+](C)(C)C | | InChi: | InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1/fC5H15NO4P/h7-8H/q+1 | | 定義日: | 1999-07-08 | | 最終更新日: | 2008-10-14 | | 識別子（ID）: | N,N,N-trimethyl-2-(phosphonooxy)ethanaminium |
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 | | QX | | 表記: | QUINOXALINE-2-CARBOXYLIC ACID | | 組成式: | C9 H6 N2 O2 | | SMILES: | O=C(O)c1nc2ccccc2nc1 | | InChi: | InChI=1/C9H6N2O2/c12-9(13)8-5-10-6-3-1-2-4-7(6)11-8/h1-5H,(H,12,13)/f/h12H | | 定義日: | 1999-07-08 | | 最終更新日: | 2008-10-14 | | 識別子（ID）: | quinoxaline-2-carboxylic acid |
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