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概要配置情報関連するPDBエントリー

M39

概要
表記:6-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
組成式:C19 H15 F N4 O S
電荷:0
化学式量:366.412 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.016-{[(3-fluorophenyl)methyl]sulfanyl}-5-(2-methylphenyl)-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
OpenEye OEToolkits2.0.66-[(3-fluorophenyl)methylsulfanyl]-5-(2-methylphenyl)-2~{H}-pyrazolo[3,4-d]pyrimidin-4-one

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=C2c1cnnc1N=C(N2c3ccccc3C)SCc4cc(F)ccc4
InChIInChI1.03InChI=1S/C19H15FN4OS/c1-12-5-2-3-8-16(12)24-18(25)15-10-21-23-17(15)22-19(24)26-11-13-6-4-7-14(20)9-13/h2-10H,11H2,1H3,(H,21,23)
InChIKeyInChI1.03SSEVBNPAVKLWFQ-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(F)c4
SMILESCACTVS3.385Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(F)c4
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(c4)F
SMILESOpenEye OEToolkits2.0.6Cc1ccccc1N2C(=O)c3c[nH]nc3N=C2SCc4cccc(c4)F

226707

件を2024-10-30に公開中

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