| NKT | 表記: | 6,7-bis(bromanyl)-1~{H}-benzotriazole | 組成式: | C6 H3 Br2 N3 | SMILES: | Brc1ccc2nn[nH]c2c1Br | InChi: | InChI=1S/C6H3Br2N3/c7-3-1-2-4-6(5(3)8)10-11-9-4/h1-2H,(H,9,10,11) | 定義日: | 2019-12-03 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | 6,7-bis(bromanyl)-1~{H}-benzotriazole |
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| NKW | 表記: | 6-bromanyl-1~{H}-benzotriazole | 組成式: | C6 H4 Br N3 | SMILES: | Brc1ccc2nn[nH]c2c1 | InChi: | InChI=1S/C6H4BrN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) | 定義日: | 2019-12-03 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | 6-bromanyl-1~{H}-benzotriazole |
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| NKZ | 表記: | 7-bromanyl-1~{H}-benzotriazole | 組成式: | C6 H4 Br N3 | SMILES: | Brc1cccc2nn[nH]c12 | InChi: | InChI=1S/C6H4BrN3/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,(H,8,9,10) | 定義日: | 2019-12-03 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | 7-bromanyl-1~{H}-benzotriazole |
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| NL2 | 表記: | 5,7-bis(bromanyl)-1~{H}-benzotriazole | 組成式: | C6 H3 Br2 N3 | SMILES: | Brc1cc(Br)c2[nH]nnc2c1 | InChi: | InChI=1S/C6H3Br2N3/c7-3-1-4(8)6-5(2-3)9-11-10-6/h1-2H,(H,9,10,11) | 定義日: | 2019-12-03 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | 5,7-bis(bromanyl)-1~{H}-benzotriazole |
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| QOK | 表記: | 7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione | 組成式: | C11 H16 N4 O4 | SMILES: | COCCOCn1cnc2N(C)C(=O)N(C)C(=O)c12 | InChi: | InChI=1S/C11H16N4O4/c1-13-9-8(10(16)14(2)11(13)17)15(6-12-9)7-19-5-4-18-3/h6H,4-5,7H2,1-3H3 | 定義日: | 2020-07-13 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | 7-(2-methoxyethoxymethyl)-1,3-dimethyl-purine-2,6-dione |
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| QSK | 表記: | [(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methoxyphosphinic acid | 組成式: | C10 H13 F3 N3 O7 P | SMILES: | NC1=NC(=O)N(C=C1)[CH]2O[CH](CO[PH](O)=O)[CH](O)[CH]2OC(F)(F)F | InChi: | InChI=1S/C10H13F3N3O7P/c11-10(12,13)23-7-6(17)4(3-21-24(19)20)22-8(7)16-2-1-5(14)15-9(16)18/h1-2,4,6-8,17,24H,3H2,(H,19,20)(H2,14,15,18)/t4-,6-,7-,8-/m1/s1 | 定義日: | 2020-07-31 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | [(2~{R},3~{R},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methoxyphosphinic acid |
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| QSQ | 表記: | [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methyl dihydrogen phosphite | 組成式: | C11 H13 F3 N5 O6 P | SMILES: | Nc1ncnc2n(cnc12)[CH]3O[CH](COP(O)O)[CH](O)[CH]3OC(F)(F)F | InChi: | InChI=1S/C11H13F3N5O6P/c12-11(13,14)25-7-6(20)4(1-23-26(21)22)24-10(7)19-3-18-5-8(15)16-2-17-9(5)19/h2-4,6-7,10,20-22H,1H2,(H2,15,16,17)/t4-,6-,7-,10-/m1/s1 | 定義日: | 2020-07-31 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | [(2~{R},3~{R},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-(trifluoromethyloxy)oxolan-2-yl]methyl dihydrogen phosphite |
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| QTA | 表記: | 3-(phenylsulfonyl)benzene-1-sulfonamide | 組成式: | C12 H11 N O4 S2 | SMILES: | c1(cc(S(N)(=O)=O)ccc1)S(c2ccccc2)(=O)=O | InChi: | InChI=1S/C12H11NO4S2/c13-19(16,17)12-8-4-7-11(9-12)18(14,15)10-5-2-1-3-6-10/h1-9H,(H2,13,16,17) | 定義日: | 2019-12-18 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | 3-(phenylsulfonyl)benzene-1-sulfonamide |
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| R9Q | 表記: | 3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile | 組成式: | C17 H14 N2 O2 | SMILES: | CN1C[CH](Oc2ccccc2C1=O)c3cccc(c3)C#N | InChi: | InChI=1S/C17H14N2O2/c1-19-11-16(13-6-4-5-12(9-13)10-18)21-15-8-3-2-7-14(15)17(19)20/h2-9,16H,11H2,1H3/t16-/m0/s1 | 定義日: | 2020-09-21 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | 3-[(2~{R})-4-methyl-5-oxidanylidene-2,3-dihydro-1,4-benzoxazepin-2-yl]benzenecarbonitrile |
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| LH9 | 表記: | [(2~{S})-2,3-bis(oxidanyl)propyl] heptadec-9-enoate | 組成式: | C20 H38 O4 | SMILES: | CCCCCCCC=CCCCCCCCC(=O)OC[CH](O)CO | InChi: | InChI=1S/C20H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)24-18-19(22)17-21/h8-9,19,21-22H,2-7,10-18H2,1H3/t19-/m0/s1 | 定義日: | 2020-09-11 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | [(2~{S})-2,3-bis(oxidanyl)propyl] heptadec-9-enoate |
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| S5M | 表記: | 4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide | 組成式: | C24 H24 N4 O | SMILES: | CC(C)(C)c1ccc(cc1)C(=O)NCc2ccc(cc2)c3ncnc4[nH]ccc34 | InChi: | InChI=1S/C24H24N4O/c1-24(2,3)19-10-8-18(9-11-19)23(29)26-14-16-4-6-17(7-5-16)21-20-12-13-25-22(20)28-15-27-21/h4-13,15H,14H2,1-3H3,(H,26,29)(H,25,27,28) | 定義日: | 2020-03-04 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | 4-~{tert}-butyl-~{N}-[[4-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide |
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| S9A | 表記: | ~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide | 組成式: | C23 H29 N7 O2 | SMILES: | CC(C)OC1CN(C1)C(=O)NCc2ccc(cc2C)c3ccnc(Nc4cnn(C)c4)n3 | InChi: | InChI=1S/C23H29N7O2/c1-15(2)32-20-13-30(14-20)23(31)25-10-18-6-5-17(9-16(18)3)21-7-8-24-22(28-21)27-19-11-26-29(4)12-19/h5-9,11-12,15,20H,10,13-14H2,1-4H3,(H,25,31)(H,24,27,28) | 定義日: | 2020-03-06 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | ~{N}-[[2-methyl-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]methyl]-3-propan-2-yloxy-azetidine-1-carboxamide |
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| RQS | 表記: | N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide | 組成式: | C20 H16 N4 O | SMILES: | n1cnc(c2c1ncc2)c4ccc(CNC(=O)c3ccccc3)cc4 | InChi: | InChI=1S/C20H16N4O/c25-20(16-4-2-1-3-5-16)22-12-14-6-8-15(9-7-14)18-17-10-11-21-19(17)24-13-23-18/h1-11,13H,12H2,(H,22,25)(H,21,23,24) | 定義日: | 2020-02-24 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | N-{[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl}benzamide |
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| RY8 | 表記: | N-(2,3-dimethyl-5-sulfamoylphenyl)-4-(2-methylthiazol-4-yl)benzamide | 組成式: | C19 H19 N3 O3 S2 | SMILES: | Cc1scc(n1)c2ccc(cc2)C(=O)Nc3cc(cc(C)c3C)[S](N)(=O)=O | InChi: | InChI=1S/C19H19N3O3S2/c1-11-8-16(27(20,24)25)9-17(12(11)2)22-19(23)15-6-4-14(5-7-15)18-10-26-13(3)21-18/h4-10H,1-3H3,(H,22,23)(H2,20,24,25) | 定義日: | 2020-11-02 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | ~{N}-(2,3-dimethyl-5-sulfamoyl-phenyl)-4-(2-methyl-1,3-thiazol-4-yl)benzamide |
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| RYE | 表記: | hydrolyzed ceftazidime | 組成式: | C22 H25 N6 O8 S2 | SMILES: | CC(C)(ON=C(C(=O)N[CH]([CH]1NC(=C(CS1)C[n+]2ccccc2)C(O)=O)C(O)=O)c3csc(N)n3)C(O)=O | InChi: | InChI=1S/C22H24N6O8S2/c1-22(2,20(34)35)36-27-14(12-10-38-21(23)24-12)16(29)25-15(19(32)33)17-26-13(18(30)31)11(9-37-17)8-28-6-4-3-5-7-28/h3-7,10,15,17,26H,8-9H2,1-2H3,(H5-,23,24,25,29,30,31,32,33,34,35)/p+1/b27-14-/t15-,17+/m0/s1 | 別名: | (2R)-2-[(1R)-1-[[(2Z)-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid | 定義日: | 2020-11-03 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | (2~{R})-2-[(1~{R})-1-[[(2~{Z})-2-(2-azanyl-1,3-thiazol-4-yl)-2-(2-methyl-1-oxidanyl-1-oxidanylidene-propan-2-yl)oxyimino-ethanoyl]amino]-2-oxidanyl-2-oxidanylidene-ethyl]-5-(pyridin-1-ium-1-ylmethyl)-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid |
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| U8G | 表記: | (4-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-2,3-dihydro-1H-imidazol-2-yl)rhodium | 組成式: | C14 H23 N3 O4 Rh | SMILES: | c1([Rh])n(C)c(c[n+]1C)CC(C(OC)=O)NC(OC(C)(C)C)=O | InChi: | InChI=1S/C14H23N3O4.Rh/c1-14(2,3)21-13(19)15-11(12(18)20-6)7-10-8-16(4)9-17(10)5 | 定義日: | 2020-05-04 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | (5-{2-[(tert-butoxycarbonyl)amino]-3-methoxy-3-oxopropyl}-1,3-dimethyl-1H-imidazol-3-ium-2-yl)rhodium |
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| SQ8 | 表記: | 1-[(5-azanyl-1,3-dioxan-2-yl)methyl]-3-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-7-(methylamino)-1,6-naphthyridin-2-one | 組成式: | C25 H23 Cl F N5 O3 | SMILES: | CNc1cc2N(C[CH]3OC[CH](N)CO3)C(=O)C(=Cc2cn1)c4ccc(cc4Cl)c5ncccc5F | InChi: | InChI=1S/C25H23ClFN5O3/c1-29-22-9-21-15(10-31-22)7-18(25(33)32(21)11-23-34-12-16(28)13-35-23)17-5-4-14(8-19(17)26)24-20(27)3-2-6-30-24/h2-10,16,23H,11-13,28H2,1H3,(H,29,31)/t16-,23- | 定義日: | 2020-11-30 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | 1-[(5-azanyl-1,3-dioxan-2-yl)methyl]-3-[2-chloranyl-4-(3-fluoranylpyridin-2-yl)phenyl]-7-(methylamino)-1,6-naphthyridin-2-one |
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| SQB | 表記: | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-methoxy-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one | 組成式: | C26 H27 Cl N6 O4 | SMILES: | CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5nc(C)ccc5OC | InChi: | InChI=1S/C26H27ClN6O4/c1-14-4-7-21(35-3)23(31-14)15-5-6-18(20(27)9-15)19-8-16-10-30-26(29-2)32-24(16)33(25(19)34)11-22-36-12-17(28)13-37-22/h4-10,17,22H,11-13,28H2,1-3H3,(H,29,30,32)/t17-,22- | 定義日: | 2020-11-30 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-methoxy-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one |
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| SQE | 表記: | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[4-[6-[bis(fluoranyl)methyl]pyridin-2-yl]-2-chloranyl-phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one | 組成式: | C25 H23 Cl F2 N6 O3 | SMILES: | CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5cccc(n5)C(F)F | InChi: | InChI=1S/C25H23ClF2N6O3/c1-30-25-31-9-14-7-17(24(35)34(23(14)33-25)10-21-36-11-15(29)12-37-21)16-6-5-13(8-18(16)26)19-3-2-4-20(32-19)22(27)28/h2-9,15,21-22H,10-12,29H2,1H3,(H,30,31,33)/t15-,21- | 定義日: | 2020-11-30 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[4-[6-[bis(fluoranyl)methyl]pyridin-2-yl]-2-chloranyl-phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one |
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| SQK | 表記: | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranyl-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one | 組成式: | C25 H24 Cl F N6 O3 | SMILES: | CNc1ncc2C=C(C(=O)N(C[CH]3OC[CH](N)CO3)c2n1)c4ccc(cc4Cl)c5nc(C)ccc5F | InChi: | InChI=1S/C25H24ClFN6O3/c1-13-3-6-20(27)22(31-13)14-4-5-17(19(26)8-14)18-7-15-9-30-25(29-2)32-23(15)33(24(18)34)10-21-35-11-16(28)12-36-21/h3-9,16,21H,10-12,28H2,1-2H3,(H,29,30,32)/t16-,21- | 定義日: | 2020-11-30 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(3-fluoranyl-6-methyl-pyridin-2-yl)phenyl]-2-(methylamino)pyrido[2,3-d]pyrimidin-7-one |
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| SQQ | 表記: | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one | 組成式: | C31 H29 Cl N6 O4 | SMILES: | COc1ccccc1Nc2ncc3C=C(C(=O)N(C[CH]4OC[CH](N)CO4)c3n2)c5ccc(cc5Cl)c6cccc(C)n6 | InChi: | InChI=1S/C31H29ClN6O4/c1-18-6-5-8-25(35-18)19-10-11-22(24(32)13-19)23-12-20-14-34-31(36-26-7-3-4-9-27(26)40-2)37-29(20)38(30(23)39)15-28-41-16-21(33)17-42-28/h3-14,21,28H,15-17,33H2,1-2H3,(H,34,36,37)/t21-,28- | 定義日: | 2020-11-30 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | 8-[(5-azanyl-1,3-dioxan-2-yl)methyl]-6-[2-chloranyl-4-(6-methylpyridin-2-yl)phenyl]-2-[(2-methoxyphenyl)amino]pyrido[2,3-d]pyrimidin-7-one |
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| DS9 | 表記: | (2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one | 組成式: | C16 H15 F N4 O | SMILES: | C[C]12CCCN1CC3=NNC(=O)c4cc(F)cc5[nH]c2c3c45 | InChi: | InChI=1S/C16H15FN4O/c1-16-3-2-4-21(16)7-11-13-12-9(15(22)20-19-11)5-8(17)6-10(12)18-14(13)16/h5-6,18H,2-4,7H2,1H3,(H,20,22)/t16-/m1/s1 | 定義日: | 2019-08-23 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 |
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| VXM | 表記: | 4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione | 組成式: | C15 H11 F N2 O3 | SMILES: | C1(NC(c2c1cccc2NCc3cc(F)ccc3O)=O)=O | InChi: | InChI=1S/C15H11FN2O3/c16-9-4-5-12(19)8(6-9)7-17-11-3-1-2-10-13(11)15(21)18-14(10)20/h1-6,17,19H,7H2,(H,18,20,21) | 定義日: | 2020-09-20 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | 4-{[(5-fluoro-2-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione |
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| VXP | 表記: | 4-{[(3-chloro-5-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione | 組成式: | C15 H11 Cl N2 O3 | SMILES: | c1c(cc(O)cc1CNc3cccc2C(NC(=O)c23)=O)Cl | InChi: | InChI=1S/C15H11ClN2O3/c16-9-4-8(5-10(19)6-9)7-17-12-3-1-2-11-13(12)15(21)18-14(11)20/h1-6,17,19H,7H2,(H,18,20,21) | 定義日: | 2020-09-20 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | 4-{[(3-chloro-5-hydroxyphenyl)methyl]amino}-1H-isoindole-1,3(2H)-dione |
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| VXS | 表記: | 4-{[3-(2-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione | 組成式: | C17 H16 N2 O3 | SMILES: | C(c1c(cccc1)O)CCNc3cccc2C(=O)NC(c23)=O | InChi: | InChI=1S/C17H16N2O3/c20-14-9-2-1-5-11(14)6-4-10-18-13-8-3-7-12-15(13)17(22)19-16(12)21/h1-3,5,7-9,18,20H,4,6,10H2,(H,19,21,22) | 定義日: | 2020-09-20 | 最終更新日: | 2020-12-11 | 公開日: | 2020-12-16 | 識別子(ID): | 4-{[3-(2-hydroxyphenyl)propyl]amino}-1H-isoindole-1,3(2H)-dione |
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