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概要配置情報関連するPDBエントリー

F45

概要
表記:[6-(3,4-dihydroxyphenyl)pyridin-2-yl](4-fluoro-3-hydroxyphenyl)methanone
組成式:C18 H12 F N O4
電荷:0
化学式量:325.291 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01[6-(3,4-dihydroxyphenyl)pyridin-2-yl](4-fluoro-3-hydroxyphenyl)methanone
OpenEye OEToolkits2.0.4[6-[3,4-bis(oxidanyl)phenyl]pyridin-2-yl]-(4-fluoranyl-3-oxidanyl-phenyl)methanone

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Fc1ccc(cc1O)C(c2nc(ccc2)c3ccc(c(c3)O)O)=O
InChIInChI1.03InChI=1S/C18H12FNO4/c19-12-6-4-11(9-16(12)22)18(24)14-3-1-2-13(20-14)10-5-7-15(21)17(23)8-10/h1-9,21-23H
InChIKeyInChI1.03USZFAGSFWNNZLX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Oc1ccc(cc1O)c2cccc(n2)C(=O)c3ccc(F)c(O)c3
SMILESCACTVS3.385Oc1ccc(cc1O)c2cccc(n2)C(=O)c3ccc(F)c(O)c3
SMILES_CANONICALOpenEye OEToolkits2.0.4c1cc(nc(c1)C(=O)c2ccc(c(c2)O)F)c3ccc(c(c3)O)O
SMILESOpenEye OEToolkits2.0.4c1cc(nc(c1)C(=O)c2ccc(c(c2)O)F)c3ccc(c(c3)O)O

227344

件を2024-11-13に公開中

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