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概要配置情報関連するPDBエントリー

0LM

概要
表記:N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide
組成式:C18 H25 Cl F N3 O2
電荷:0
化学式量:369.861 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-(4-chloro-3-fluorophenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide
OpenEye OEToolkits1.7.6N-(4-chloranyl-3-fluoranyl-phenyl)-N'-(1,2,2,6,6-pentamethylpiperidin-4-yl)ethanediamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Clc1ccc(cc1F)NC(=O)C(=O)NC2CC(N(C)C(C)(C)C2)(C)C
InChIInChI1.03InChI=1S/C18H25ClFN3O2/c1-17(2)9-12(10-18(3,4)23(17)5)22-16(25)15(24)21-11-6-7-13(19)14(20)8-11/h6-8,12H,9-10H2,1-5H3,(H,21,24)(H,22,25)
InChIKeyInChI1.03BDBJXDJHRQCGDD-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370CN1C(C)(C)CC(CC1(C)C)NC(=O)C(=O)Nc2ccc(Cl)c(F)c2
SMILESCACTVS3.370CN1C(C)(C)CC(CC1(C)C)NC(=O)C(=O)Nc2ccc(Cl)c(F)c2
SMILES_CANONICALOpenEye OEToolkits1.7.6CC1(CC(CC(N1C)(C)C)NC(=O)C(=O)Nc2ccc(c(c2)F)Cl)C
SMILESOpenEye OEToolkits1.7.6CC1(CC(CC(N1C)(C)C)NC(=O)C(=O)Nc2ccc(c(c2)F)Cl)C

218853

件を2024-04-24に公開中

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