| KC7 | 表記: | (1R,2S,3R,5R)-3-((5-(benzyloxy)quinazolin-4-yl)amino)-5-(hydroxymethyl)cyclopentane-1,2-diol | 組成式: | C21 H23 N3 O4 | SMILES: | OC[CH]1C[CH](Nc2ncnc3cccc(OCc4ccccc4)c23)[CH](O)[CH]1O | InChi: | InChI=1S/C21H23N3O4/c25-10-14-9-16(20(27)19(14)26)24-21-18-15(22-12-23-21)7-4-8-17(18)28-11-13-5-2-1-3-6-13/h1-8,12,14,16,19-20,25-27H,9-11H2,(H,22,23,24)/t14-,16-,19-,20+/m1/s1 | 定義日: | 2015-09-22 | 最終更新日: | 2016-09-30 | 公開日: | 2016-10-05 | 識別子(ID): | (1S,2R,3R,5R)-3-(hydroxymethyl)-5-[(5-phenylmethoxyquinazolin-4-yl)amino]cyclopentane-1,2-diol |
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| 5P7 | 表記: | (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol | 組成式: | C14 H17 N3 O3 | SMILES: | OC[CH]1C[CH](Nc2ncnc3ccccc23)[CH](O)[CH]1O | InChi: | InChI=1S/C14H17N3O3/c18-6-8-5-11(13(20)12(8)19)17-14-9-3-1-2-4-10(9)15-7-16-14/h1-4,7-8,11-13,18-20H,5-6H2,(H,15,16,17)/t8-,11-,12-,13+/m1/s1 | 定義日: | 2015-09-22 | 最終更新日: | 2016-09-30 | 公開日: | 2016-10-05 | 識別子(ID): | (1S,2R,3R,5R)-3-(hydroxymethyl)-5-(quinazolin-4-ylamino)cyclopentane-1,2-diol |
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| N8Y | 表記: | 6-methoxyquinazolin-4-amine | 組成式: | C9 H9 N3 O | SMILES: | COc1ccc2ncnc(N)c2c1 | InChi: | InChI=1S/C9H9N3O/c1-13-6-2-3-8-7(4-6)9(10)12-5-11-8/h2-5H,1H3,(H2,10,11,12) | 定義日: | 2015-09-23 | 最終更新日: | 2016-09-30 | 公開日: | 2016-10-05 | 識別子(ID): | 6-methoxyquinazolin-4-amine |
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| 6J3 | 表記: | 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid | 組成式: | C13 H11 Cl N2 O2 | SMILES: | Cc1c(Cl)cccc1Nc2ncccc2C(O)=O | InChi: | InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18) | 定義日: | 2016-05-25 | 最終更新日: | 2016-09-30 | 公開日: | 2016-10-05 | 識別子(ID): | 2-[(3-chloranyl-2-methyl-phenyl)amino]pyridine-3-carboxylic acid |
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| 75L | 表記: | 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one | 組成式: | C27 H31 N9 O | SMILES: | C=21N(CCCN1c3c(C(N=2)=O)n(CC#CC)c(n3)N4CC(CCC4)N)Cc5nc6c(c(n5)C)cccc6 | InChi: | InChI=1S/C27H31N9O/c1-3-4-14-35-23-24(31-26(35)33-12-7-9-19(28)16-33)36-15-8-13-34(27(36)32-25(23)37)17-22-29-18(2)20-10-5-6-11-21(20)30-22/h5-6,10-11,19H,7-9,12-17,28H2,1-2H3/t19-/m1/s1 | 定義日: | 2016-08-30 | 最終更新日: | 2016-09-30 | 公開日: | 2016-10-05 | 識別子(ID): | 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-6-[(4-methylquinazolin-2-yl)methyl]-6,7,8,9-tetrahydropyrimido[2,1-b]purin-4(3H)-one |
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| 75N | 表記: | 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]-3H-imidazo[2,1-b]purin-4(5H)-one | 組成式: | C26 H27 N9 O | SMILES: | C(#CCn5c2c(n1c(ncc1)N(C2=O)Cc4nc(c3ccccc3n4)C)nc5N6CCCC(C6)N)C | InChi: | InChI=1S/C26H27N9O/c1-3-4-13-33-22-23(31-26(33)32-12-7-8-18(27)15-32)34-14-11-28-25(34)35(24(22)36)16-21-29-17(2)19-9-5-6-10-20(19)30-21/h5-6,9-11,14,18H,7-8,12-13,15-16,27H2,1-2H3/t18-/m1/s1 | 定義日: | 2016-08-30 | 最終更新日: | 2016-09-30 | 公開日: | 2016-10-05 | 識別子(ID): | 2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-5-[(4-methylquinazolin-2-yl)methyl]-3H-imidazo[2,1-b]purin-4(5H)-one |
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| 7OX | 表記: | 7-oxo-simocyclinone D8 | 組成式: | C46 H40 Cl N O18 | SMILES: | C[CH]1O[CH](C[CH](OC(=O)C=CC=CC=CC=CC(=O)NC2=C(O)c3ccc(O)c(Cl)c3OC2=O)[CH]1OC(C)=O)c4ccc5C(=O)[C]67O[C]6([CH](O)C[C]8(O)CC(=CC(=O)[C]78O)C)C(=O)c5c4O | InChi: | InChI=1S/C46H40ClNO18/c1-20-16-29(51)45(61)43(60,18-20)19-30(52)44-41(58)33-24(40(57)46(44,45)66-44)13-12-23(36(33)55)27-17-28(38(21(2)62-27)63-22(3)49)64-32(54)11-9-7-5-4-6-8-10-31(53)48-35-37(56)25-14-15-26(50)34(47)39(25)65-42(35)59/h4-16,21,27-28,30,38,50,52,55-56,60-61H,17-19H2,1-3H3,(H,48,53)/b6-4-,7-5+,10-8?,11-9+/t21-,27-,28-,30+,38-,43-,44+,45-,46-/m1/s1 | 定義日: | 2016-05-27 | 最終更新日: | 2016-09-30 | 公開日: | 2016-10-05 |
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| 53X | 表記: | 3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid | 組成式: | C15 H15 N3 O2 | SMILES: | O=C(O)c1cc(nn1C)c3c2ccccc2n(c3)CC | InChi: | InChI=1S/C15H15N3O2/c1-3-18-9-11(10-6-4-5-7-13(10)18)12-8-14(15(19)20)17(2)16-12/h4-9H,3H2,1-2H3,(H,19,20) | 定義日: | 2015-07-22 | 最終更新日: | 2016-09-23 | 公開日: | 2016-09-28 | 識別子(ID): | 3-(1-ethyl-1H-indol-3-yl)-1-methyl-1H-pyrazole-5-carboxylic acid |
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| 4N3 | 表記: | N-octanoyl-D-valine | 組成式: | C13 H25 N O3 | SMILES: | N(C(C(C)C)C(=O)O)C(=O)CCCCCCC | InChi: | InChI=1S/C13H25NO3/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17)/t12-/m1/s1 | 定義日: | 2016-05-23 | 最終更新日: | 2016-09-23 | 公開日: | 2016-09-28 | 識別子(ID): | N-octanoyl-D-valine |
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| 4N7 | 表記: | 1-[(1Z)-3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-1-yl]-L-proline | 組成式: | C21 H21 N O3 | SMILES: | N1(C(C(O)=O)CCC1)/C(=CC(=O)c2ccc(cc2)C)c3ccccc3 | InChi: | InChI=1S/C21H21NO3/c1-15-9-11-17(12-10-15)20(23)14-19(16-6-3-2-4-7-16)22-13-5-8-18(22)21(24)25/h2-4,6-7,9-12,14,18H,5,8,13H2,1H3,(H,24,25)/b19-14-/t18-/m0/s1 | 定義日: | 2015-04-20 | 最終更新日: | 2016-09-23 | 公開日: | 2016-09-28 | 識別子(ID): | 1-[(1Z)-3-(4-methylphenyl)-3-oxo-1-phenylprop-1-en-1-yl]-L-proline |
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| 4N8 | 表記: | 1-[(furan-2-ylmethyl)carbamothioyl]-L-proline | 組成式: | C11 H14 N2 O3 S | SMILES: | C(C1N(CCC1)C(=S)NCc2occc2)(=O)O | InChi: | InChI=1S/C11H14N2O3S/c14-10(15)9-4-1-5-13(9)11(17)12-7-8-3-2-6-16-8/h2-3,6,9H,1,4-5,7H2,(H,12,17)(H,14,15)/t9-/m0/s1 | 定義日: | 2015-04-20 | 最終更新日: | 2016-09-23 | 公開日: | 2016-09-28 | 識別子(ID): | 1-[(furan-2-ylmethyl)carbamothioyl]-L-proline |
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| 4N9 | 表記: | 1-[(4-cyanobenzyl)carbamothioyl]-L-proline | 組成式: | C14 H15 N3 O2 S | SMILES: | C(=O)(O)C2N(C(NCc1ccc(cc1)C#N)=S)CCC2 | InChi: | InChI=1S/C14H15N3O2S/c15-8-10-3-5-11(6-4-10)9-16-14(20)17-7-1-2-12(17)13(18)19/h3-6,12H,1-2,7,9H2,(H,16,20)(H,18,19)/t12-/m0/s1 | 定義日: | 2015-04-20 | 最終更新日: | 2016-09-23 | 公開日: | 2016-09-28 | 識別子(ID): | 1-[(4-cyanobenzyl)carbamothioyl]-L-proline |
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| 5HL | 表記: | 3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one | 組成式: | C15 H18 N2 O | SMILES: | c3cc2C=C(CNC1CC1)C(Nc2c(CC)c3)=O | InChi: | InChI=1S/C15H18N2O/c1-2-10-4-3-5-11-8-12(9-16-13-6-7-13)15(18)17-14(10)11/h3-5,8,13,16H,2,6-7,9H2,1H3,(H,17,18) | 定義日: | 2015-09-25 | 最終更新日: | 2016-09-23 | 公開日: | 2016-09-28 | 識別子(ID): | 3-[(cyclopropylamino)methyl]-8-ethylquinolin-2(1H)-one |
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| 70A | 表記: | (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione | 組成式: | C34 H35 N9 O3 | SMILES: | C2(C(c5ccc(C(C)COC(Nc1ccc(c(c1)CN2C)C4(c3nnnn3)CC4)=O)c(c5)C)Nc6cc7c(cc6)c(ncc7)N)=O | InChi: | InChI=1S/C34H35N9O3/c1-19-14-22-4-7-26(19)20(2)18-46-33(45)38-25-6-9-28(34(11-12-34)32-39-41-42-40-32)23(16-25)17-43(3)31(44)29(22)37-24-5-8-27-21(15-24)10-13-36-30(27)35/h4-10,13-16,20,29,37H,11-12,17-18H2,1-3H3,(H2,35,36)(H,38,45)(H,39,40,41,42)/t20-,29+/m0/s1 | 定義日: | 2016-08-03 | 最終更新日: | 2016-09-23 | 公開日: | 2016-09-28 | 識別子(ID): | (2R,15R)-2-[(1-aminoisoquinolin-6-yl)amino]-4,15,17-trimethyl-7-[1-(1H-tetrazol-5-yl)cyclopropyl]-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaene-3,12-dione |
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| 70C | 表記: | 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid | 組成式: | C37 H40 F N5 O5 | SMILES: | C4(N(C)Cc1cc(ccc1C2(C(=O)O)CCCCC2)NC(OCC(C)c3ccc(cc3C)C4Nc5cc6c(cc5)c(ncc6F)N)=O)=O | InChi: | InChI=1S/C37H40FN5O5/c1-21-15-23-7-10-27(21)22(2)20-48-36(47)42-25-9-12-30(37(35(45)46)13-5-4-6-14-37)24(16-25)19-43(3)34(44)32(23)41-26-8-11-28-29(17-26)31(38)18-40-33(28)39/h7-12,15-18,22,32,41H,4-6,13-14,19-20H2,1-3H3,(H2,39,40)(H,42,47)(H,45,46)/t22-,32+/m0/s1 | 定義日: | 2016-08-03 | 最終更新日: | 2016-09-23 | 公開日: | 2016-09-28 | 識別子(ID): | 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclohexane-1-carboxylic acid |
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| 70D | 表記: | 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid | 組成式: | C35 H36 F N5 O5 | SMILES: | C2(C(c4ccc(C(C)COC(Nc1ccc(c(c1)CN2C)C3(CCC3)C(O)=O)=O)c(c4)C)Nc5cc6c(cc5)c(ncc6F)N)=O | InChi: | InChI=1S/C35H36FN5O5/c1-19-13-21-5-8-25(19)20(2)18-46-34(45)40-23-7-10-28(35(33(43)44)11-4-12-35)22(14-23)17-41(3)32(42)30(21)39-24-6-9-26-27(15-24)29(36)16-38-31(26)37/h5-10,13-16,20,30,39H,4,11-12,17-18H2,1-3H3,(H2,37,38)(H,40,45)(H,43,44)/t20-,30+/m0/s1 | 定義日: | 2016-08-03 | 最終更新日: | 2016-09-23 | 公開日: | 2016-09-28 | 識別子(ID): | 1-[(2R,15R)-2-[(1-amino-4-fluoroisoquinolin-6-yl)amino]-4,15,17-trimethyl-3,12-dioxo-13-oxa-4,11-diazatricyclo[14.2.2.1~6,10~]henicosa-1(18),6(21),7,9,16,19-hexaen-7-yl]cyclobutane-1-carboxylic acid |
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| 75P | 表記: | 7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine | 組成式: | C24 H38 N6 O2 | SMILES: | c12cc(OCCN)c(OC)cc1c(nc(n2)N3CCCC3)NCCCCCN4CCCC4 | InChi: | InChI=1S/C24H38N6O2/c1-31-21-17-19-20(18-22(21)32-16-9-25)27-24(30-14-7-8-15-30)28-23(19)26-10-3-2-4-11-29-12-5-6-13-29/h17-18H,2-16,25H2,1H3,(H,26,27,28) | 定義日: | 2016-09-01 | 最終更新日: | 2016-09-23 | 公開日: | 2016-09-28 | 識別子(ID): | 7-(2-aminoethoxy)-6-methoxy-2-(pyrrolidin-1-yl)-N-[5-(pyrrolidin-1-yl)pentyl]quinazolin-4-amine |
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| IPV | 表記: | [4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol | 組成式: | C24 H29 N5 O4 S | SMILES: | CN(c1ccnc(Nc2cc(cc(c2)[S](C)(=O)=O)N3CCOCC3)n1)c4cc(CO)ccc4C | InChi: | InChI=1S/C24H29N5O4S/c1-17-4-5-18(16-30)12-22(17)28(2)23-6-7-25-24(27-23)26-19-13-20(29-8-10-33-11-9-29)15-21(14-19)34(3,31)32/h4-7,12-15,30H,8-11,16H2,1-3H3,(H,25,26,27) | 定義日: | 2016-06-08 | 最終更新日: | 2016-09-23 | 公開日: | 2016-09-28 | 識別子(ID): | [4-methyl-3-[methyl-[2-[(3-methylsulfonyl-5-morpholin-4-yl-phenyl)amino]pyrimidin-4-yl]amino]phenyl]methanol |
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| XH8 | 表記: | 7-(((3-(PYRIDIN-3-YL)PROPYL)AMINO)METHYL)QUINOLIN-2- | 組成式: | C18 H20 N4 | SMILES: | Nc1ccc2ccc(CNCCCc3cccnc3)cc2n1 | InChi: | InChI=1S/C18H20N4/c19-18-8-7-16-6-5-15(11-17(16)22-18)13-21-10-2-4-14-3-1-9-20-12-14/h1,3,5-9,11-12,21H,2,4,10,13H2,(H2,19,22) | 定義日: | 2016-06-18 | 最終更新日: | 2016-09-16 | 公開日: | 2016-09-21 | 識別子(ID): | 7-[(3-pyridin-3-ylpropylamino)methyl]quinolin-2-amine |
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| M5K | 表記: | 4-METHYLQUINOLIN-2-AMINE | 組成式: | C10 H10 N2 | SMILES: | Cc1cc(N)nc2ccccc12 | InChi: | InChI=1S/C10H10N2/c1-7-6-10(11)12-9-5-3-2-4-8(7)9/h2-6H,1H3,(H2,11,12) | 定義日: | 2016-06-18 | 最終更新日: | 2016-09-16 | 公開日: | 2016-09-21 | 識別子(ID): | 4-methylquinolin-2-amine |
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| 6U5 | 表記: | ~{N}-(1-methylindazol-6-yl)butane-1-sulfonamide | 組成式: | C12 H17 N3 O2 S | SMILES: | CCCC[S](=O)(=O)Nc1ccc2cnn(C)c2c1 | InChi: | InChI=1S/C12H17N3O2S/c1-3-4-7-18(16,17)14-11-6-5-10-9-13-15(2)12(10)8-11/h5-6,8-9,14H,3-4,7H2,1-2H3 | 定義日: | 2016-06-24 | 最終更新日: | 2016-09-16 | 公開日: | 2016-09-21 | 識別子(ID): | ~{N}-(1-methylindazol-6-yl)butane-1-sulfonamide |
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| 75H | 表記: | N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide | 組成式: | C31 H29 F N4 O5 | SMILES: | COc1cc2c(cc1)c(ccn2)Oc3c(F)cc(cc3)NC(=O)C=4C(=O)N(N(C=4C)CC(C)(C)O)c5ccccc5 | InChi: | InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(21-8-6-5-7-9-21)35(19)18-31(2,3)39)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(40-4)11-12-23(25)26/h5-17,39H,18H2,1-4H3,(H,34,37) | 定義日: | 2016-08-29 | 最終更新日: | 2016-09-16 | 公開日: | 2016-09-21 | 識別子(ID): | N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide |
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| 767 | 表記: | N2-(3-(dimethylamino)propyl)-6,7-dimethoxy-N4,N4-dimethylquinazoline-2,4-diamine | 組成式: | C17 H27 N5 O2 | SMILES: | COc1cc2nc(NCCCN(C)C)nc(N(C)C)c2cc1OC | InChi: | InChI=1S/C17H27N5O2/c1-21(2)9-7-8-18-17-19-13-11-15(24-6)14(23-5)10-12(13)16(20-17)22(3)4/h10-11H,7-9H2,1-6H3,(H,18,19,20) | 定義日: | 2016-06-17 | 最終更新日: | 2016-09-16 | 公開日: | 2016-09-21 | 識別子(ID): | ~{N}2-[3-(dimethylamino)propyl]-6,7-dimethoxy-~{N}4,~{N}4-dimethyl-quinazoline-2,4-diamine |
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| JHT | 表記: | 7-[[[3-(dimethylamino)phenyl]methylamino]methyl]quinolin-2-amine | 組成式: | C19 H22 N4 | SMILES: | CN(C)c1cccc(CNCc2ccc3ccc(N)nc3c2)c1 | InChi: | InChI=1S/C19H22N4/c1-23(2)17-5-3-4-14(10-17)12-21-13-15-6-7-16-8-9-19(20)22-18(16)11-15/h3-11,21H,12-13H2,1-2H3,(H2,20,22) | 定義日: | 2016-06-18 | 最終更新日: | 2016-09-16 | 公開日: | 2016-09-21 | 識別子(ID): | 7-[[[3-(dimethylamino)phenyl]methylamino]methyl]quinolin-2-amine |
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| GN2 | 表記: | (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one | 組成式: | C25 H23 Cl N2 O3 S2 | SMILES: | OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4ccc(cc4)N5CCOCC5 | InChi: | InChI=1S/C25H23ClN2O3S2/c26-20-3-1-2-4-22(20)33-23-21(29)15-25(27-24(23)30,18-9-14-32-16-18)17-5-7-19(8-6-17)28-10-12-31-13-11-28/h1-9,14,16,29H,10-13,15H2,(H,27,30)/t25-/m0/s1 | 定義日: | 2016-07-28 | 最終更新日: | 2016-09-09 | 公開日: | 2016-09-14 | 識別子(ID): | (2~{S})-5-(2-chlorophenyl)sulfanyl-2-(4-morpholin-4-ylphenyl)-4-oxidanyl-2-thiophen-3-yl-1,3-dihydropyridin-6-one |
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