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概要配置情報関連するPDBエントリー

KBL

概要
表記:6-methyl-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
組成式:C21 H15 F3 N4 O2
電荷:0
化学式量:412.365 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
ACDLabs12.016-methyl-3-(1-phenyl-1H-pyrazol-5-yl)-1-[3-(trifluoromethoxy)phenyl]pyridazin-4(1H)-one
OpenEye OEToolkits2.0.76-methyl-3-(2-phenylpyrazol-3-yl)-1-[3-(trifluoromethyloxy)phenyl]pyridazin-4-one

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)Oc1cc(ccc1)N1N=C(C(=O)C=C1C)c1ccnn1c1ccccc1
InChIInChI1.03InChI=1S/C21H15F3N4O2/c1-14-12-19(29)20(18-10-11-25-28(18)15-6-3-2-4-7-15)26-27(14)16-8-5-9-17(13-16)30-21(22,23)24/h2-13H,1H3
InChIKeyInChI1.03BZEDFJXVWYZBIJ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC1=CC(=O)C(=NN1c2cccc(OC(F)(F)F)c2)c3ccnn3c4ccccc4
SMILESCACTVS3.385CC1=CC(=O)C(=NN1c2cccc(OC(F)(F)F)c2)c3ccnn3c4ccccc4
SMILES_CANONICALOpenEye OEToolkits2.0.7CC1=CC(=O)C(=NN1c2cccc(c2)OC(F)(F)F)c3ccnn3c4ccccc4
SMILESOpenEye OEToolkits2.0.7CC1=CC(=O)C(=NN1c2cccc(c2)OC(F)(F)F)c3ccnn3c4ccccc4

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件を2024-10-09に公開中

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