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概要配置情報関連するPDBエントリー

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概要
表記:(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
別名:Fluoxetine
組成式:C17 H18 F3 N O
電荷:0
化学式量:309.326 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs10.04(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
OpenEye OEToolkits1.5.0(3S)-N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine

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)c2ccc(OC(c1ccccc1)CCNC)cc2
SMILES_CANONICALCACTVS3.341CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c2ccccc2
SMILESCACTVS3.341CNCC[CH](Oc1ccc(cc1)C(F)(F)F)c2ccccc2
SMILES_CANONICALOpenEye OEToolkits1.5.0CNCC[C@@H](c1ccccc1)Oc2ccc(cc2)C(F)(F)F
SMILESOpenEye OEToolkits1.5.0CNCCC(c1ccccc1)Oc2ccc(cc2)C(F)(F)F
InChIInChI1.03InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/t16-/m0/s1
InChIKeyInChI1.03RTHCYVBBDHJXIQ-INIZCTEOSA-N

222036

件を2024-07-03に公開中

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