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概要配置情報関連するPDBエントリー

UTK

概要
表記:4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1H-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
別名:4-[2,4-bis(oxidanylidene)-6-(trifluoromethyl)-1~{H}-pyrimidin-3-yl]-5-fluoranyl-2-(2-methylphenoxy)benzenecarbonitrile
組成式:C19 H11 F4 N3 O3
電荷:0
化学式量:405.303 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-fluoranyl-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/C19H11F4N3O3/c1-10-4-2-3-5-14(10)29-15-7-13(12(20)6-11(15)9-24)26-17(27)8-16(19(21,22)23)25-18(26)28/h2-8H,1H3,(H,25,28)
InChIKeyInChI1.03QAJPTKHORNTZSQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c(F)cc2C#N
SMILESCACTVS3.385Cc1ccccc1Oc2cc(N3C(=O)NC(=CC3=O)C(F)(F)F)c(F)cc2C#N
SMILES_CANONICALOpenEye OEToolkits2.0.7Cc1ccccc1Oc2cc(c(cc2C#N)F)N3C(=O)C=C(NC3=O)C(F)(F)F
SMILESOpenEye OEToolkits2.0.7Cc1ccccc1Oc2cc(c(cc2C#N)F)N3C(=O)C=C(NC3=O)C(F)(F)F

225946

件を2024-10-09に公開中

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