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概要配置情報関連するPDBエントリー

57L

概要
表記:2,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
組成式:C24 H34 N4 O3
電荷:0
化学式量:426.552 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.012,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate
OpenEye OEToolkits1.9.22,2-dimethylpropyl (1S)-1-methyl-8-[(7-methyl-1H-indazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-2-carboxylate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01N1(CCC2(CC1)C(C)N(CC2)C(=O)OCC(C)(C)C)C(c3cc(c4c(c3)cnn4)C)=O
InChIInChI1.03InChI=1S/C24H34N4O3/c1-16-12-18(13-19-14-25-26-20(16)19)21(29)27-9-6-24(7-10-27)8-11-28(17(24)2)22(30)31-15-23(3,4)5/h12-14,17H,6-11,15H2,1-5H3,(H,25,26)/t17-/m0/s1
InChIKeyInChI1.03ZOGULHIZBGRKQX-KRWDZBQOSA-N
SMILES_CANONICALCACTVS3.385C[C@@H]1N(CCC12CCN(CC2)C(=O)c3cc(C)c4[nH]ncc4c3)C(=O)OCC(C)(C)C
SMILESCACTVS3.385C[CH]1N(CCC12CCN(CC2)C(=O)c3cc(C)c4[nH]ncc4c3)C(=O)OCC(C)(C)C
SMILES_CANONICALOpenEye OEToolkits1.9.2Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CCN([C@H]4C)C(=O)OCC(C)(C)C
SMILESOpenEye OEToolkits1.9.2Cc1cc(cc2c1[nH]nc2)C(=O)N3CCC4(CC3)CCN(C4C)C(=O)OCC(C)(C)C

223532

件を2024-08-07に公開中

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