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概要配置情報関連するPDBエントリー

RLJ

概要
表記:(2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
組成式:C19 H14 F3 N3 O3
電荷:0
化学式量:389.328 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01(2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
OpenEye OEToolkits1.7.2(2S)-3-(4-cyanophenoxy)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-2-oxidanyl-propanamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01FC(F)(F)c1cc(ccc1C#N)NC(=O)C(O)(COc2ccc(C#N)cc2)C
SMILES_CANONICALCACTVS3.370C[C@](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
SMILESCACTVS3.370C[C](O)(COc1ccc(cc1)C#N)C(=O)Nc2ccc(C#N)c(c2)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits1.7.2C[C@](COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
SMILESOpenEye OEToolkits1.7.2CC(COc1ccc(cc1)C#N)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
InChIInChI1.03InChI=1S/C19H14F3N3O3/c1-18(27,11-28-15-6-2-12(9-23)3-7-15)17(26)25-14-5-4-13(10-24)16(8-14)19(20,21)22/h2-8,27H,11H2,1H3,(H,25,26)/t18-/m0/s1
InChIKeyInChI1.03JNGVJMBLXIUVRD-SFHVURJKSA-N

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件を2024-07-10に公開中

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