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FHM

概要
表記:S-3-(4-FLUOROPHENOXY)-2-HYDROXY-2-METHYL-N-[4-NITRO-3-(TRIFLUOROMETHYL)PHENYL]PROPANAMIDE
組成式:C17 H14 F4 N2 O5
電荷:0
化学式量:402.297 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(2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
OpenEye OEToolkits1.5.0(2S)-3-(4-fluorophenoxy)-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]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
SMILESACDLabs10.04FC(F)(F)c1cc(ccc1[N+]([O-])=O)NC(=O)C(O)(COc2ccc(F)cc2)C
SMILES_CANONICALCACTVS3.341C[C@](O)(COc1ccc(F)cc1)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O
SMILESCACTVS3.341C[C](O)(COc1ccc(F)cc1)C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+]([O-])=O
SMILES_CANONICALOpenEye OEToolkits1.5.0C[C@](COc1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O
SMILESOpenEye OEToolkits1.5.0CC(COc1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])O
InChIInChI1.03InChI=1S/C17H14F4N2O5/c1-16(25,9-28-12-5-2-10(18)3-6-12)15(24)22-11-4-7-14(23(26)27)13(8-11)17(19,20)21/h2-8,25H,9H2,1H3,(H,22,24)/t16-/m0/s1
InChIKeyInChI1.03KJMFOTCDISOHDX-INIZCTEOSA-N

226707

件を2024-10-30に公開中

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