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概要配置情報関連するPDBエントリー

UTE

概要
表記:4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile
別名:4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile
組成式:C20 H14 F3 N3 O3
電荷:0
化学式量:401.339 Da
分子種別:non-polymer

化合物名

プログラムバージョン表記
OpenEye OEToolkits2.0.74-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-methyl-2-(2-methylphenoxy)benzenecarbonitrile

化合物記述子（線形表記）

種別プログラムバージョン表記
InChIInChI1.03InChI=1S/C20H14F3N3O3/c1-11-5-3-4-6-15(11)29-16-8-14(12(2)7-13(16)10-24)26-18(27)9-17(20(21,22)23)25-19(26)28/h3-9H,1-2H3,(H,25,28)
InChIKeyInChI1.03XSDNYWMZDXTSBT-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c(C)cc2C#N
SMILESCACTVS3.385Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c(C)cc2C#N
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccccc1Oc2cc(c(cc2C#N)C)N3C(=O)C=C(NC3=O)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7Cc1ccccc1Oc2cc(c(cc2C#N)C)N3C(=O)C=C(NC3=O)C(F)(F)F

223532

件を2024-08-07に公開中

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