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概要配置情報関連するPDBエントリー

EQY

概要
表記:methyl 7-(3,5-difluorophenyl)-5-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
組成式:C18 H11 F2 N5 O2
電荷:0
化学式量:367.309 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01methyl 7-(3,5-difluorophenyl)-5-(pyridin-3-yl)[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
OpenEye OEToolkits2.0.6methyl 7-[3,5-bis(fluoranyl)phenyl]-5-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c2nc1nc(c(c(n1n2)c3cc(cc(c3)F)F)C(OC)=O)c4cccnc4
InChIInChI1.03InChI=1S/C18H11F2N5O2/c1-27-17(26)14-15(10-3-2-4-21-8-10)24-18-22-9-23-25(18)16(14)11-5-12(19)7-13(20)6-11/h2-9H,1H3
InChIKeyInChI1.03JAAYKECCYHKXSC-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385COC(=O)c1c(nc2ncnn2c1c3cc(F)cc(F)c3)c4cccnc4
SMILESCACTVS3.385COC(=O)c1c(nc2ncnn2c1c3cc(F)cc(F)c3)c4cccnc4
SMILES_CANONICALOpenEye OEToolkits2.0.6COC(=O)c1c(nc2ncnn2c1c3cc(cc(c3)F)F)c4cccnc4
SMILESOpenEye OEToolkits2.0.6COC(=O)c1c(nc2ncnn2c1c3cc(cc(c3)F)F)c4cccnc4

221716

件を2024-06-26に公開中

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