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WRO

概要
表記:2,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
組成式:C14 H11 F3 N2 O4
電荷:0
化学式量:328.243 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.012,6-dioxo-5-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
OpenEye OEToolkits1.7.62,4-bis(oxidanylidene)-5-[2-[3-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-6-carboxylic acid

化合物記述子(線形表記)

種別プログラムバージョン表記
SMILESACDLabs12.01O=C1NC(C(=O)O)=C(C(=O)N1)CCc2cccc(c2)C(F)(F)F
InChIInChI1.03InChI=1S/C14H11F3N2O4/c15-14(16,17)8-3-1-2-7(6-8)4-5-9-10(12(21)22)18-13(23)19-11(9)20/h1-3,6H,4-5H2,(H,21,22)(H2,18,19,20,23)
InChIKeyInChI1.03KJPHDCMBIHOWFV-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.370OC(=O)C1=C(CCc2cccc(c2)C(F)(F)F)C(=O)NC(=O)N1
SMILESCACTVS3.370OC(=O)C1=C(CCc2cccc(c2)C(F)(F)F)C(=O)NC(=O)N1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc(cc(c1)C(F)(F)F)CCC2=C(NC(=O)NC2=O)C(=O)O
SMILESOpenEye OEToolkits1.7.6c1cc(cc(c1)C(F)(F)F)CCC2=C(NC(=O)NC2=O)C(=O)O

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件を2024-07-10に公開中

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