 | | 8HR | | 表記: | propyl 4-(4-chloranyl-2-phenyl-quinolin-7-yl)carbonylpiperazine-1-carboxylate | | 組成式: | C24 H24 Cl N3 O3 | | SMILES: | CCCOC(=O)N1CCN(CC1)C(=O)c2ccc3c(Cl)cc(nc3c2)c4ccccc4 | | InChi: | InChI=1S/C24H24ClN3O3/c1-2-14-31-24(30)28-12-10-27(11-13-28)23(29)18-8-9-19-20(25)16-21(26-22(19)15-18)17-6-4-3-5-7-17/h3-9,15-16H,2,10-14H2,1H3 | | 定義日: | 2017-07-11 | | 最終更新日: | 2018-08-03 | | 公開日: | 2018-08-08 | | 識別子（ID）: | propyl 4-(4-chloranyl-2-phenyl-quinolin-7-yl)carbonylpiperazine-1-carboxylate |
|
 | | 8OF | | 表記: | N-(4-methoxyphenyl)quinolin-4-amine | | 組成式: | C16 H14 N2 O | | SMILES: | COc1ccc(Nc2ccnc3ccccc23)cc1 | | InChi: | InChI=1S/C16H14N2O/c1-19-13-8-6-12(7-9-13)18-16-10-11-17-15-5-3-2-4-14(15)16/h2-11H,1H3,(H,17,18) | | 定義日: | 2017-08-22 | | 最終更新日: | 2018-08-03 | | 公開日: | 2018-08-08 | | 識別子（ID）: | ~{N}-(4-methoxyphenyl)quinolin-4-amine |
|
 | | CFJ | | 表記: | (3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide | | 組成式: | C25 H26 Cl N5 O4 | | SMILES: | N1(C(N(C(c3c1ccc(NC(=O)CC(C)CC(=O)Nc2cc(c(cc2)C#N)Cl)c3)=O)CC)=O)CC | | InChi: | InChI=1S/C25H26ClN5O4/c1-4-30-21-9-8-17(12-19(21)24(34)31(5-2)25(30)35)28-22(32)10-15(3)11-23(33)29-18-7-6-16(14-27)20(26)13-18/h6-9,12-13,15H,4-5,10-11H2,1-3H3,(H,28,32)(H,29,33)/t15-/m0/s1 | | 定義日: | 2017-09-21 | | 最終更新日: | 2018-07-27 | | 公開日: | 2018-08-01 | | 識別子（ID）: | (3S)-N~1~-(3-chloro-4-cyanophenyl)-N~5~-(1,3-diethyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-6-yl)-3-methylpentanediamide |
|
 | | C87 | | 表記: | Momelotinib | | 組成式: | C23 H22 N6 O2 | | SMILES: | O=C(NCC#N)c1ccc(cc1)c2ccnc(Nc3ccc(cc3)N4CCOCC4)n2 | | InChi: | InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28) | | 定義日: | 2009-05-18 | | 最終更新日: | 2018-07-27 | | 公開日: | 2018-08-01 | | 識別子（ID）: | ~{N}-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)amino]pyrimidin-4-yl]benzamide |
|
 | | EO1 | | 表記: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine | | 組成式: | C25 H23 N7 O2 | | SMILES: | c6(c(c1c(OC)cc5c(c1)nc2c5c(nc(n2)C)Nc4c3c(cccc3)n(C)n4)c(C)no6)C | | InChi: | InChI=1S/C25H23N7O2/c1-12-21(13(2)34-31-12)17-10-18-16(11-20(17)33-5)22-24(28-18)26-14(3)27-25(22)29-23-15-8-6-7-9-19(15)32(4)30-23/h6-11H,1-5H3,(H2,26,27,28,29,30) | | 定義日: | 2018-01-24 | | 最終更新日: | 2018-07-27 | | 公開日: | 2018-08-01 | | 識別子（ID）: | 7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-N-(1-methyl-1H-indazol-3-yl)-9H-pyrimido[4,5-b]indol-4-amine |
|
 | | F6K | | 表記: | Homosalinosporamide A - bound form | | 組成式: | C16 H24 Cl N O4 | | SMILES: | C[C]1(O)[CH](CCCCl)C(=O)N[C]1(C=O)[CH](O)[CH]2CCCC=C2 | | InChi: | InChI=1S/C16H24ClNO4/c1-15(22)12(8-5-9-17)14(21)18-16(15,10-19)13(20)11-6-3-2-4-7-11/h3,6,10-13,20,22H,2,4-5,7-9H2,1H3,(H,18,21)/t11-,12+,13+,15+,16-/m1/s1 | | 定義日: | 2018-06-02 | | 最終更新日: | 2018-07-27 | | 公開日: | 2018-08-01 | | 識別子（ID）: | (2~{R},3~{S},4~{R})-4-(3-chloranylpropyl)-2-[(~{S})-[(1~{S})-cyclohex-2-en-1-yl]-oxidanyl-methyl]-3-methyl-3-oxidanyl-5-oxidanylidene-pyrrolidine-2-carbaldehyde |
|
 | | GFJ | | 表記: | 4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine | | 組成式: | C24 H15 F3 N8 | | SMILES: | n3c5c(n(c1c2c(ncc1)c(ccc2F)F)c3C)cc(c4c(c(N)ncc4)F)cc5c6nncn6 | | InChi: | InChI=1S/C24H15F3N8/c1-11-33-21-14(24-31-10-32-34-24)8-12(13-4-6-30-23(28)20(13)27)9-18(21)35(11)17-5-7-29-22-16(26)3-2-15(25)19(17)22/h2-10H,1H3,(H2,28,30)(H,31,32,34) | | 定義日: | 2018-05-21 | | 最終更新日: | 2018-07-27 | | 公開日: | 2018-08-01 | | 識別子（ID）: | 4-[1-(5,8-difluoroquinolin-4-yl)-2-methyl-4-(4H-1,2,4-triazol-3-yl)-1H-benzimidazol-6-yl]-3-fluoropyridin-2-amine |
|
 | | DWG | | 表記: | (6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile | | 組成式: | C26 H24 N4 O | | SMILES: | C4(=O)C(C#N)CC5(c1ccccc1)c3c(cnc(Nc2ccccc2)n3)CCC5C4C | | InChi: | InChI=1S/C26H24N4O/c1-17-22-13-12-18-16-28-25(29-21-10-6-3-7-11-21)30-24(18)26(22,14-19(15-27)23(17)31)20-8-4-2-5-9-20/h2-11,16-17,19,22H,12-14H2,1H3,(H,28,29,30)/t17-,19?,22-,26+/m0/s1 | | 定義日: | 2017-11-10 | | 最終更新日: | 2018-07-20 | | 公開日: | 2018-07-25 | | 識別子（ID）: | (6aS,7S,9S,10aS)-7-methyl-8-oxo-10a-phenyl-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile |
|
 | | DWP | | 表記: | (6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile | | 組成式: | C21 H22 N4 O | | SMILES: | C2Cc1cnc(nc1C3(CC(C(C(C23)C)=O)C#N)C)Nc4ccccc4 | | InChi: | InChI=1S/C21H22N4O/c1-13-17-9-8-14-12-23-20(24-16-6-4-3-5-7-16)25-19(14)21(17,2)10-15(11-22)18(13)26/h3-7,12-13,15,17H,8-10H2,1-2H3,(H,23,24,25)/t13-,15+,17-,21-/m0/s1 | | 定義日: | 2017-11-10 | | 最終更新日: | 2018-07-20 | | 公開日: | 2018-07-25 | | 識別子（ID）: | (6aS,7S,9R,10aS)-7,10a-dimethyl-8-oxo-2-(phenylamino)-5,6,6a,7,8,9,10,10a-octahydrobenzo[h]quinazoline-9-carbonitrile |
|
 | | DWS | | 表記: | 3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid | | 組成式: | C27 H24 N4 O3 | | SMILES: | c1c(cc(cc1)C45c2c(cnc(n2)Nc3ccccc3)CCC4C(C(C(C5)C#N)=O)C)C(=O)O | | InChi: | InChI=1S/C27H24N4O3/c1-16-22-11-10-18-15-29-26(30-21-8-3-2-4-9-21)31-24(18)27(22,13-19(14-28)23(16)32)20-7-5-6-17(12-20)25(33)34/h2-9,12,15-16,19,22H,10-11,13H2,1H3,(H,33,34)(H,29,30,31)/t16-,19-,22-,27+/m0/s1 | | 定義日: | 2017-11-10 | | 最終更新日: | 2018-07-20 | | 公開日: | 2018-07-25 | | 識別子（ID）: | 3-[(6aS,7S,9S,10aS)-9-cyano-7-methyl-8-oxo-2-(phenylamino)-6,6a,7,8,9,10-hexahydrobenzo[h]quinazolin-10a(5H)-yl]benzoic acid |
|
 | | 8LU | | 表記: | (2R)-N-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide | | 組成式: | C28 H31 Cl F2 N6 O4 | | SMILES: | FCC(=O)N1CCC[CH]1C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN5CCOCC5 | | InChi: | InChI=1S/C28H31ClF2N6O4/c29-20-13-18(4-5-21(20)31)34-27-19-14-23(35-28(39)24-3-1-7-37(24)26(38)16-30)25(15-22(19)32-17-33-27)41-10-2-6-36-8-11-40-12-9-36/h4-5,13-15,17,24H,1-3,6-12,16H2,(H,35,39)(H,32,33,34)/t24-/m1/s1 | | 定義日: | 2017-08-02 | | 最終更新日: | 2018-07-20 | | 公開日: | 2018-07-25 | | 識別子（ID）: | (2~{R})-~{N}-[4-[(3-chloranyl-4-fluoranyl-phenyl)amino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]-1-(2-fluoranylethanoyl)pyrrolidine-2-carboxamide |
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 | | 8O0 | | 表記: | Hapalindole A | | 組成式: | C21 H23 Cl N2 | | SMILES: | CC1(C)[CH]2C[CH](Cl)[C](C)(C=C)[CH]([N+]#[C-])[CH]2c3c[nH]c4cccc1c34 | | InChi: | InChI=1S/C21H23ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,14,16,18-19,24H,1,10H2,2-4H3/t14-,16+,18-,19+,21-/m0/s1 | | 定義日: | 2017-08-21 | | 最終更新日: | 2018-07-13 | | 公開日: | 2018-07-18 |
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 | | 8P6 | | 表記: | Hapalindole U | | 組成式: | C21 H24 N2 | | SMILES: | CC1(C)[CH]2CC[C](C)(C=C)[CH]([N+]#[C-])[CH]2c3c[nH]c4cccc1c34 | | InChi: | InChI=1S/C21H24N2/c1-6-21(4)11-10-15-18(19(21)22-5)13-12-23-16-9-7-8-14(17(13)16)20(15,2)3/h6-9,12,15,18-19,23H,1,10-11H2,2-4H3/t15-,18+,19+,21-/m0/s1 | | 定義日: | 2017-08-23 | | 最終更新日: | 2018-07-13 | | 公開日: | 2018-07-18 |
|
 | | GWG | | 表記: | 1-methylindazole-3-carboxamide | | 組成式: | C9 H9 N3 O | | SMILES: | Cn1nc(C(N)=O)c2ccccc12 | | InChi: | InChI=1S/C9H9N3O/c1-12-7-5-3-2-4-6(7)8(11-12)9(10)13/h2-5H,1H3,(H2,10,13) | | 定義日: | 2018-06-01 | | 最終更新日: | 2018-07-13 | | 公開日: | 2018-07-18 | | 識別子（ID）: | 1-methylindazole-3-carboxamide |
|
 | | GWV | | 表記: | ~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline | | 組成式: | C12 H20 N2 | | SMILES: | CC(C)NCc1ccc(cc1)N(C)C | | InChi: | InChI=1S/C12H20N2/c1-10(2)13-9-11-5-7-12(8-6-11)14(3)4/h5-8,10,13H,9H2,1-4H3 | | 定義日: | 2018-06-01 | | 最終更新日: | 2018-07-13 | | 公開日: | 2018-07-18 | | 識別子（ID）: | ~{N},~{N}-dimethyl-4-[(propan-2-ylamino)methyl]aniline |
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 | | 7VC | | 表記: | 4-(7-methoxyquinolin-4-yl)-2-methyl-phenol | | 組成式: | C17 H15 N O2 | | SMILES: | COc1ccc2c(c1)nccc2c3ccc(O)c(C)c3 | | InChi: | InChI=1S/C17H15NO2/c1-11-9-12(3-6-17(11)19)14-7-8-18-16-10-13(20-2)4-5-15(14)16/h3-10,19H,1-2H3 | | 定義日: | 2017-01-19 | | 最終更新日: | 2018-06-29 | | 公開日: | 2018-07-04 | | 識別子（ID）: | 4-(7-methoxyquinolin-4-yl)-2-methyl-phenol |
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 | | 7VL | | 表記: | 4-(7-chloranylquinolin-4-yl)-2-methyl-phenol | | 組成式: | C16 H12 Cl N O | | SMILES: | Cc1cc(ccc1O)c2ccnc3cc(Cl)ccc23 | | InChi: | InChI=1S/C16H12ClNO/c1-10-8-11(2-5-16(10)19)13-6-7-18-15-9-12(17)3-4-14(13)15/h2-9,19H,1H3 | | 定義日: | 2017-01-19 | | 最終更新日: | 2018-06-29 | | 公開日: | 2018-07-04 | | 識別子（ID）: | 4-(7-chloranylquinolin-4-yl)-2-methyl-phenol |
|
 | | D77 | | 表記: | methyl (2R,3R)-2,3-dihydroxy-3-[(1aS,11S,11aR,14Z,18R)-3,7,8,18-tetrahydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]butanoate | | 組成式: | C29 H21 N O11 | | SMILES: | COC(C(O)C(C15OC16c4cc(O)c3C(=O)c2ccc(O)c(c2C(c3c4NC5C#CC=CC#CC6O)=O)O)(C)O)=O | | InChi: | InChI=1S/C29H21NO11/c1-27(39,25(37)26(38)40-2)29-16-7-5-3-4-6-8-17(33)28(29,41-29)13-11-15(32)19-20(21(13)30-16)24(36)18-12(22(19)34)9-10-14(31)23(18)35/h3-4,9-11,16-17,25,30-33,35,37,39H,1-2H3/b4-3-/t16-,17+,25-,27+,28-,29+/m0/s1 | | 定義日: | 2017-10-20 | | 最終更新日: | 2018-06-29 | | 公開日: | 2018-07-04 | | 識別子（ID）: | methyl (2R,3R)-2,3-dihydroxy-3-[(1aS,11S,11aR,14Z,18R)-3,7,8,18-tetrahydroxy-4,9-dioxo-4,9,10,11-tetrahydro-11aH-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinolin-11a-yl]butanoate |
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 | | JX1 | | 表記: | N-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]ethanamide | | 組成式: | C28 H23 N3 O5 | | SMILES: | COc1ccc(cc1)c2c(NC(C)=O)onc2c3cc(c(O)cc3O)c4ccc(C)c5ncccc45 | | InChi: | InChI=1S/C28H23N3O5/c1-15-6-11-19(20-5-4-12-29-26(15)20)21-13-22(24(34)14-23(21)33)27-25(28(36-31-27)30-16(2)32)17-7-9-18(35-3)10-8-17/h4-14,33-34H,1-3H3,(H,30,32) | | 定義日: | 2017-06-15 | | 最終更新日: | 2018-06-29 | | 公開日: | 2018-07-04 | | 識別子（ID）: | ~{N}-[4-(4-methoxyphenyl)-3-[5-(8-methylquinolin-5-yl)-2,4-bis(oxidanyl)phenyl]-1,2-oxazol-5-yl]ethanamide |
|
 | | A4E | | 表記: | 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone | | 組成式: | C30 H43 F N5 O3 | | SMILES: | C[CH]1CN(CC(=O)N2CC(C)(C)c3nc(CO)c(Cc4ccc(F)cc4)cc23)[CH](C[NH2+]1)CN5CCOC[CH]5C | | InChi: | InChI=1S/C30H42FN5O3/c1-20-14-35(25(13-32-20)15-34-9-10-39-18-21(34)2)16-28(38)36-19-30(3,4)29-27(36)12-23(26(17-37)33-29)11-22-5-7-24(31)8-6-22/h5-8,12,20-21,25,32,37H,9-11,13-19H2,1-4H3/p+1/t20-,21-,25-/m1/s1 | | 定義日: | 2017-08-14 | | 最終更新日: | 2018-06-22 | | 公開日: | 2018-06-27 | | 識別子（ID）: | 1-[6-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)-3,3-dimethyl-2~{H}-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2~{R},5~{R})-5-methyl-2-[[(3~{R})-3-methylmorpholin-4-yl]methyl]piperazin-4-ium-1-yl]ethanone |
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 | | E3Y | | 表記: | 2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[2,3-d]pyrimidine | | 組成式: | C17 H15 Cl N4 O | | SMILES: | c2(nc1ncccc1c(n2)N4c3ccc(cc3CCC4)OC)Cl | | InChi: | InChI=1S/C17H15ClN4O/c1-23-12-6-7-14-11(10-12)4-3-9-22(14)16-13-5-2-8-19-15(13)20-17(18)21-16/h2,5-8,10H,3-4,9H2,1H3 | | 定義日: | 2017-11-30 | | 最終更新日: | 2018-06-22 | | 公開日: | 2018-06-27 | | 識別子（ID）: | 2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[2,3-d]pyrimidine |
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 | | E44 | | 表記: | 2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[3,2-d]pyrimidine | | 組成式: | C17 H15 Cl N4 O | | SMILES: | c2(Cl)nc1cccnc1c(n2)N4c3ccc(cc3CCC4)OC | | InChi: | InChI=1S/C17H15ClN4O/c1-23-12-6-7-14-11(10-12)4-3-9-22(14)16-15-13(5-2-8-19-15)20-17(18)21-16/h2,5-8,10H,3-4,9H2,1H3 | | 定義日: | 2017-12-01 | | 最終更新日: | 2018-06-22 | | 公開日: | 2018-06-27 | | 識別子（ID）: | 2-chloro-4-(6-methoxy-3,4-dihydroquinolin-1(2H)-yl)pyrido[3,2-d]pyrimidine |
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 | | E9Y | | 表記: | 1-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline | | 組成式: | C17 H18 N4 O2 | | SMILES: | c1cc4c(cc1OC)CCCN4c2c3c(nc(C)n2)onc3C | | InChi: | InChI=1S/C17H18N4O2/c1-10-15-16(18-11(2)19-17(15)23-20-10)21-8-4-5-12-9-13(22-3)6-7-14(12)21/h6-7,9H,4-5,8H2,1-3H3 | | 定義日: | 2017-12-15 | | 最終更新日: | 2018-06-22 | | 公開日: | 2018-06-27 | | 識別子（ID）: | 1-(3,6-dimethyl[1,2]oxazolo[5,4-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline |
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 | | GK9 | | 表記: | 1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline | | 組成式: | C16 H14 Cl N3 O2 | | SMILES: | c1(Cl)nc4c(c(n1)N3CCCc2cc(ccc23)OC)occ4 | | InChi: | InChI=1S/C16H14ClN3O2/c1-21-11-4-5-13-10(9-11)3-2-7-20(13)15-14-12(6-8-22-14)18-16(17)19-15/h4-6,8-9H,2-3,7H2,1H3 | | 定義日: | 2017-12-15 | | 最終更新日: | 2018-06-22 | | 公開日: | 2018-06-27 | | 識別子（ID）: | 1-(2-chlorofuro[3,2-d]pyrimidin-4-yl)-6-methoxy-1,2,3,4-tetrahydroquinoline |
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 | | AXN | | 表記: | ~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-pyrrolidin-1-yl-quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide | | 組成式: | C24 H30 N4 O4 S | | SMILES: | CC(C)Cc1ccc(cc1)[S](=O)(=O)Nc2cc3N(C)C(=O)C(=O)N(C)c3cc2N4CCCC4 | | InChi: | InChI=1S/C24H30N4O4S/c1-16(2)13-17-7-9-18(10-8-17)33(31,32)25-19-14-21-22(15-20(19)28-11-5-6-12-28)27(4)24(30)23(29)26(21)3/h7-10,14-16,25H,5-6,11-13H2,1-4H3 | | 定義日: | 2017-08-30 | | 最終更新日: | 2018-06-22 | | 公開日: | 2018-06-27 | | 識別子（ID）: | ~{N}-[1,4-dimethyl-2,3-bis(oxidanylidene)-7-pyrrolidin-1-yl-quinoxalin-6-yl]-4-(2-methylpropyl)benzenesulfonamide |
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