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概要配置情報関連するPDBエントリー

QPQ

概要
表記:(4S)-6-chloro-7-fluoro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
組成式:C20 H16 Cl F N2 O3
電荷:0
化学式量:386.804 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(4S)-6-chloro-7-fluoro-N-(isoquinolin-4-yl)-4-methoxy-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits2.0.7(4~{S})-6-chloranyl-7-fluoranyl-~{N}-isoquinolin-4-yl-4-methoxy-2,3-dihydrochromene-4-carboxamide

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01Clc1cc2c(cc1F)OCCC2(OC)C(=O)Nc1cncc2ccccc21
InChIInChI1.06InChI=1S/C20H16ClFN2O3/c1-26-20(6-7-27-18-9-16(22)15(21)8-14(18)20)19(25)24-17-11-23-10-12-4-2-3-5-13(12)17/h2-5,8-11H,6-7H2,1H3,(H,24,25)/t20-/m0/s1
InChIKeyInChI1.06FBLHAFJQTKYFLC-FQEVSTJZSA-N
SMILES_CANONICALCACTVS3.385CO[C@]1(CCOc2cc(F)c(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILESCACTVS3.385CO[C]1(CCOc2cc(F)c(Cl)cc12)C(=O)Nc3cncc4ccccc34
SMILES_CANONICALOpenEye OEToolkits2.0.7CO[C@]1(CCOc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4
SMILESOpenEye OEToolkits2.0.7COC1(CCOc2c1cc(c(c2)F)Cl)C(=O)Nc3cncc4c3cccc4

224931

件を2024-09-11に公開中

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