| MQR | 表記: | [(3R)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone | 組成式: | C15 H17 N3 O | SMILES: | O=C(c2cc1nccnc1cc2)N3CCCC(C)C3 | InChi: | InChI=1S/C15H17N3O/c1-11-3-2-8-18(10-11)15(19)12-4-5-13-14(9-12)17-7-6-16-13/h4-7,9,11H,2-3,8,10H2,1H3/t11-/m1/s1 | 定義日: | 2013-02-01 | 最終更新日: | 2013-10-04 | 公開日: | 2013-10-09 | 識別子(ID): | [(3R)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone |
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| MQS | 表記: | [(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone | 組成式: | C15 H17 N3 O | SMILES: | O=C(c2cc1nccnc1cc2)N3CCCC(C)C3 | InChi: | InChI=1S/C15H17N3O/c1-11-3-2-8-18(10-11)15(19)12-4-5-13-14(9-12)17-7-6-16-13/h4-7,9,11H,2-3,8,10H2,1H3/t11-/m0/s1 | 定義日: | 2013-02-01 | 最終更新日: | 2013-10-04 | 公開日: | 2013-10-09 | 識別子(ID): | [(3S)-3-methylpiperidin-1-yl](quinoxalin-6-yl)methanone |
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| CX5 | 表記: | piperidin-1-yl(quinoxalin-6-yl)methanone | 組成式: | C14 H15 N3 O | SMILES: | O=C(c2cc1nccnc1cc2)N3CCCCC3 | InChi: | InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2 | 定義日: | 2013-02-01 | 最終更新日: | 2013-10-04 | 公開日: | 2013-10-09 | 識別子(ID): | piperidin-1-yl(quinoxalin-6-yl)methanone |
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| AI8 | 表記: | Ceftaroline, bound form | 組成式: | C22 H23 N8 O5 S4 | SMILES: | [O-]C(=O)C=3NC(SCC=3Sc2nc(c1cc[n+](cc1)C)cs2)C(C=O)NC(=O)C(=NOCC)/c4nc(sn4)N | InChi: | InChI=1S/C22H22N8O5S4/c1-3-35-28-16(17-27-21(23)39-29-17)18(32)24-12(8-31)19-26-15(20(33)34)14(10-36-19)38-22-25-13(9-37-22)11-4-6-30(2)7-5-11/h4-9,12,19,26H,3,10H2,1-2H3,(H3-,23,24,27,29,32,33,34)/t12-,19-/m1/s1 | 定義日: | 2012-12-13 | 最終更新日: | 2013-10-04 | 公開日: | 2013-10-09 | 識別子(ID): | (2R)-2-[(1R)-1-{[(2Z)-2-(5-amino-1,2,4-thiadiazol-3-yl)-2-(ethoxyimino)acetyl]amino}-2-oxoethyl]-5-{[4-(1-methylpyridinium-4-yl)-1,3-thiazol-2-yl]sulfanyl}-3,6-dihydro-2H-1,3-thiazine-4-carboxylate |
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| 1B7 | 表記: | N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine | 組成式: | C21 H25 Cl N2 O2 S | SMILES: | O=C(O)C(NC1=NC(C)(C)Cc2cc(Cl)ccc12)Cc3c(csc3)CCC | InChi: | InChI=1S/C21H25ClN2O2S/c1-4-5-13-11-27-12-15(13)9-18(20(25)26)23-19-17-7-6-16(22)8-14(17)10-21(2,3)24-19/h6-8,11-12,18H,4-5,9-10H2,1-3H3,(H,23,24)(H,25,26)/t18-/m0/s1 | 定義日: | 2012-11-21 | 最終更新日: | 2013-10-04 | 公開日: | 2013-10-09 | 識別子(ID): | N-(6-chloro-3,3-dimethyl-3,4-dihydroisoquinolin-1-yl)-3-(4-propylthiophen-3-yl)-L-alanine |
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| 21E | 表記: | 5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide | 組成式: | C17 H19 N5 O | SMILES: | O=C(c3c(N)n(nc3c1nc2c(cc1)cccc2)C(C)(C)C)N | InChi: | InChI=1S/C17H19N5O/c1-17(2,3)22-15(18)13(16(19)23)14(21-22)12-9-8-10-6-4-5-7-11(10)20-12/h4-9H,18H2,1-3H3,(H2,19,23) | 定義日: | 2013-08-15 | 最終更新日: | 2013-09-27 | 公開日: | 2013-10-02 | 識別子(ID): | 5-amino-1-tert-butyl-3-(quinolin-2-yl)-1H-pyrazole-4-carboxamide |
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| 25V | 表記: | N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide | 組成式: | C18 H16 N2 O2 | SMILES: | O=C(Nc3cccc(c2c1c(cccc1)[n+]([O-])c(c2)C)c3)C | InChi: | InChI=1S/C18H16N2O2/c1-12-10-17(16-8-3-4-9-18(16)20(12)22)14-6-5-7-15(11-14)19-13(2)21/h3-11H,1-2H3,(H,19,21) | 定義日: | 2013-08-29 | 最終更新日: | 2013-09-20 | 公開日: | 2013-09-25 | 識別子(ID): | N-[3-(2-methyl-1-oxidoquinolin-4-yl)phenyl]acetamide |
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| U98 | 表記: | 2-(3-(trifluoromethyl)anilino)pyridine-3-sulfonamide | 組成式: | C12 H10 F3 N3 O2 S | SMILES: | FC(F)(F)c1cc(ccc1)Nc2ncccc2S(=O)(=O)N | InChi: | InChI=1S/C12H10F3N3O2S/c13-12(14,15)8-3-1-4-9(7-8)18-11-10(21(16,19)20)5-2-6-17-11/h1-7H,(H,17,18)(H2,16,19,20) | 定義日: | 2013-05-20 | 最終更新日: | 2013-09-13 | 公開日: | 2013-09-18 | 識別子(ID): | 2-{[3-(trifluoromethyl)phenyl]amino}pyridine-3-sulfonamide |
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| X16 | 表記: | N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide | 組成式: | C19 H21 N5 O4 S | SMILES: | O=C(NS(=O)(=O)c3cccc(c2ccc1c(nc(nc1N)C)c2)c3)C(N)C(O)C | InChi: | InChI=1S/C19H21N5O4S/c1-10(25)17(20)19(26)24-29(27,28)14-5-3-4-12(8-14)13-6-7-15-16(9-13)22-11(2)23-18(15)21/h3-10,17,25H,20H2,1-2H3,(H,24,26)(H2,21,22,23)/t10-,17+/m1/s1 | 定義日: | 2012-11-19 | 最終更新日: | 2013-09-13 | 公開日: | 2013-09-18 | 識別子(ID): | N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide |
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| 9KQ | 表記: | 2-phenyl-4-(1,2,4-triazol-4-yl)quinazoline | 組成式: | C16 H11 N5 | SMILES: | n1c(nc(c2ccccc12)n3cnnc3)c4ccccc4 | InChi: | InChI=1S/C16H11N5/c1-2-6-12(7-3-1)15-19-14-9-5-4-8-13(14)16(20-15)21-10-17-18-11-21/h1-11H | 定義日: | 2013-05-20 | 最終更新日: | 2013-09-13 | 公開日: | 2013-09-18 | 識別子(ID): | 2-phenyl-4-(4H-1,2,4-triazol-4-yl)quinazoline |
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| 1QG | 表記: | (3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}morpholine | 組成式: | C19 H19 F N4 O | SMILES: | Fc1ccc(cc1)c2nn(cc2c3cc(ncc3)C4NCCOC4)C | InChi: | InChI=1S/C19H19FN4O/c1-24-11-16(19(23-24)13-2-4-15(20)5-3-13)14-6-7-21-17(10-14)18-12-25-9-8-22-18/h2-7,10-11,18,22H,8-9,12H2,1H3/t18-/m1/s1 | 定義日: | 2013-04-26 | 最終更新日: | 2013-09-13 | 公開日: | 2013-09-18 | 識別子(ID): | (3S)-3-{4-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]pyridin-2-yl}morpholine |
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| 409 | 表記: | N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide | 組成式: | C18 H19 N5 O4 S | SMILES: | O=C(NS(=O)(=O)c3cccc(c2ccc1c(ncnc1N)c2)c3)C(N)C(O)C | InChi: | InChI=1S/C18H19N5O4S/c1-10(24)16(19)18(25)23-28(26,27)13-4-2-3-11(7-13)12-5-6-14-15(8-12)21-9-22-17(14)20/h2-10,16,24H,19H2,1H3,(H,23,25)(H2,20,21,22)/t10-,16+/m1/s1 | 定義日: | 2012-11-19 | 最終更新日: | 2013-09-13 | 公開日: | 2013-09-18 | 識別子(ID): | N-{[3-(4-aminoquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide |
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| O74 | 表記: | 6-[4-(2-chloroanilino)-1H-quinazolin-2-ylidene]cyclohexa-2,4-dien-1-one | 組成式: | C20 H14 Cl N3 O | SMILES: | Clc1ccccc1NC4=NC(=C2C=CC=CC2=O)Nc3ccccc34 | InChi: | InChI=1S/C20H14ClN3O/c21-15-9-3-5-11-17(15)23-19-13-7-1-4-10-16(13)22-20(24-19)14-8-2-6-12-18(14)25/h1-12,22H,(H,23,24)/b20-14- | 定義日: | 2013-05-17 | 最終更新日: | 2013-09-13 | 公開日: | 2013-09-18 | 識別子(ID): | (6Z)-6-{4-[(2-chlorophenyl)amino]quinazolin-2(1H)-ylidene}cyclohexa-2,4-dien-1-one |
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| QUB | 表記: | (E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine | 組成式: | C13 H12 N2 O | SMILES: | O(N=Cc1c2ccccc2ncc1)CC=C | InChi: | InChI=1S/C13H12N2O/c1-2-9-16-15-10-11-7-8-14-13-6-4-3-5-12(11)13/h2-8,10H,1,9H2/b15-10+ | 定義日: | 2013-06-25 | 最終更新日: | 2013-09-13 | 公開日: | 2013-09-18 | 識別子(ID): | (E)-N-(prop-2-en-1-yloxy)-1-(quinolin-4-yl)methanimine |
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| 36I | 表記: | 4-(2-phenylthieno[3,2-d]pyrimidin-4-yl)morpholine | 組成式: | C16 H15 N3 O S | SMILES: | n1c(c3sccc3nc1c2ccccc2)N4CCOCC4 | InChi: | InChI=1S/C16H15N3OS/c1-2-4-12(5-3-1)15-17-13-6-11-21-14(13)16(18-15)19-7-9-20-10-8-19/h1-6,11H,7-10H2 | 定義日: | 2013-05-20 | 最終更新日: | 2013-09-13 | 公開日: | 2013-09-18 | 識別子(ID): | 4-(morpholin-4-yl)-2-phenylthieno[3,2-d]pyrimidine |
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| ST7 | 表記: | N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide | 組成式: | C37 H41 N11 O4 | SMILES: | O=C(NC(C(=O)N(Cc1ccccc1)Cc2ccccc2)CCCNC(=[N@H])NC(=O)NC)Cn3nncc3CON=Cc4c5ccccc5ncc4 | InChi: | InChI=1S/C37H41N11O4/c1-39-37(51)45-36(38)41-19-10-17-33(35(50)47(23-27-11-4-2-5-12-27)24-28-13-6-3-7-14-28)44-34(49)25-48-30(22-42-46-48)26-52-43-21-29-18-20-40-32-16-9-8-15-31(29)32/h2-9,11-16,18,20-22,33H,10,17,19,23-26H2,1H3,(H,44,49)(H4,38,39,41,45,51)/b43-21+/t33-/m0/s1 | 定義日: | 2013-06-25 | 最終更新日: | 2013-09-13 | 公開日: | 2013-09-18 | 識別子(ID): | N,N-dibenzyl-N~5~-[N-(methylcarbamoyl)carbamimidoyl]-N~2~-{[5-({[(E)-(quinolin-4-ylmethylidene)amino]oxy}methyl)-1H-1,2,3-triazol-1-yl]acetyl}-L-ornithinamide |
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| 1B3 | 表記: | N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide | 組成式: | C18 H18 Cl N5 O4 S | SMILES: | O=C(NS(=O)(=O)c3cccc(c2ccc1c(nc(Cl)nc1N)c2)c3)C(N)C(O)C | InChi: | InChI=1S/C18H18ClN5O4S/c1-9(25)15(20)17(26)24-29(27,28)12-4-2-3-10(7-12)11-5-6-13-14(8-11)22-18(19)23-16(13)21/h2-9,15,25H,20H2,1H3,(H,24,26)(H2,21,22,23)/t9-,15+/m1/s1 | 定義日: | 2012-11-20 | 最終更新日: | 2013-09-13 | 公開日: | 2013-09-18 | 識別子(ID): | N-{[3-(4-amino-2-chloroquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide |
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| YUN | 表記: | N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide | 組成式: | C17 H15 Br N4 O | SMILES: | Brc1cccc(c1)Nc3ncnc2c3cc(cc2)NC(=O)CC | InChi: | InChI=1S/C17H15BrN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h3-10H,2H2,1H3,(H,21,23)(H,19,20,22) | 定義日: | 2013-08-02 | 最終更新日: | 2013-09-06 | 公開日: | 2013-09-11 | 識別子(ID): | N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}propanamide |
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| 0O1 | 表記: | 6-amino-4-{2-[(cyclopentylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 組成式: | 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) | 定義日: | 2012-08-17 | 最終更新日: | 2013-08-30 | 公開日: | 2013-09-04 | 識別子(ID): | 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 | 表記: | 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(thiophen-2-ylmethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 組成式: | 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) | 定義日: | 2012-08-09 | 最終更新日: | 2013-08-30 | 公開日: | 2013-09-04 | 識別子(ID): | 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 | 表記: | 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-{[2-(morpholin-4-yl)ethyl]amino}-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 組成式: | 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) | 定義日: | 2012-08-10 | 最終更新日: | 2013-08-30 | 公開日: | 2013-09-04 | 識別子(ID): | 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 | 表記: | 6-amino-4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 組成式: | 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) | 定義日: | 2012-08-10 | 最終更新日: | 2013-08-30 | 公開日: | 2013-09-04 | 識別子(ID): | 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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| 0EV | 表記: | 4-{2-[(cyclohexylmethyl)amino]ethyl}-2-[(2-phenylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 組成式: | 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) | 定義日: | 2012-08-09 | 最終更新日: | 2013-08-30 | 公開日: | 2013-09-04 | 識別子(ID): | 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 | 表記: | 6-amino-4-[2-(benzylamino)ethyl]-2-[(2-phenylethyl)amino]-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one | 組成式: | 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) | 定義日: | 2012-08-10 | 最終更新日: | 2013-08-30 | 公開日: | 2013-09-04 | 識別子(ID): | 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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| 1KT | 表記: | 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione | 組成式: | C28 H32 N2 O8 | SMILES: | O=C(c1cc(OC)c(OC)c(OC)c1)C(=O)N3C4C5c2c(OC)cc(OC)cc2CCN5C(=O)C3CCC4 | InChi: | InChI=1S/C28H32N2O8/c1-34-17-11-15-9-10-29-24(23(15)20(14-17)35-2)18-7-6-8-19(27(29)32)30(18)28(33)25(31)16-12-21(36-3)26(38-5)22(13-16)37-4/h11-14,18-19,24H,6-10H2,1-5H3/t18-,19+,24+/m1/s1 | 定義日: | 2013-03-12 | 最終更新日: | 2013-08-23 | 公開日: | 2013-08-28 | 識別子(ID): | 1-[(9S,13R,13aR)-1,3-dimethoxy-8-oxo-5,8,9,10,11,12,13,13a-octahydro-6H-9,13-epiminoazocino[2,1-a]isoquinolin-14-yl]-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione |
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