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概要配置情報関連するPDBエントリー

UA6

概要
表記:2-[2,4-bis(trifluoromethyl)phenyl]-N-phenyl-N-[3-(pyridazin-3-yl)prop-2-yn-1-yl]acetamide
組成式:C23 H15 F6 N3 O
電荷:0
化学式量:463.375 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.012-[2,4-bis(trifluoromethyl)phenyl]-N-phenyl-N-[3-(pyridazin-3-yl)prop-2-yn-1-yl]acetamide
OpenEye OEToolkits2.0.72-[2,4-bis(trifluoromethyl)phenyl]-~{N}-phenyl-~{N}-(3-pyridazin-3-ylprop-2-ynyl)ethanamide

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)c1ccc(CC(=O)N(CC#Cc2cccnn2)c2ccccc2)c(c1)C(F)(F)F
InChIInChI1.06InChI=1S/C23H15F6N3O/c24-22(25,26)17-11-10-16(20(15-17)23(27,28)29)14-21(33)32(19-8-2-1-3-9-19)13-5-7-18-6-4-12-30-31-18/h1-4,6,8-12,15H,13-14H2
InChIKeyInChI1.06SCSRPWBBDHKGCX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385FC(F)(F)c1ccc(CC(=O)N(CC#Cc2cccnn2)c3ccccc3)c(c1)C(F)(F)F
SMILESCACTVS3.385FC(F)(F)c1ccc(CC(=O)N(CC#Cc2cccnn2)c3ccccc3)c(c1)C(F)(F)F
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc(cc1)N(CC#Cc2cccnn2)C(=O)Cc3ccc(cc3C(F)(F)F)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7c1ccc(cc1)N(CC#Cc2cccnn2)C(=O)Cc3ccc(cc3C(F)(F)F)C(F)(F)F

222415

件を2024-07-10に公開中

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