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概要配置情報関連するPDBエントリー

F8A

概要
表記:9-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
組成式:C21 H18 F3 N O2
電荷:0
化学式量:373.368 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.049-[2-(trifluoromethyl)benzyl]-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
OpenEye OEToolkits1.5.09-[[2-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs10.04FC(F)(F)c1ccccc1Cn3c2c(C(=O)O)cccc2c4c3CCCC4
SMILES_CANONICALCACTVS3.341OC(=O)c1cccc2c3CCCCc3n(Cc4ccccc4C(F)(F)F)c12
SMILESCACTVS3.341OC(=O)c1cccc2c3CCCCc3n(Cc4ccccc4C(F)(F)F)c12
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0c1ccc(c(c1)Cn2c3c(c4c2c(ccc4)C(=O)O)CCCC3)C(F)(F)F
InChIInChI1.03InChI=1S/C21H18F3NO2/c22-21(23,24)17-10-3-1-6-13(17)12-25-18-11-4-2-7-14(18)15-8-5-9-16(19(15)25)20(26)27/h1,3,5-6,8-10H,2,4,7,11-12H2,(H,26,27)
InChIKeyInChI1.03XAYKLHUEULGGGJ-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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