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概要配置情報関連するPDBエントリー

QIZ

概要
表記:(4R)-6-chloro-7-fluoro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
組成式:C19 H14 Cl F N2 O2
電荷:0
化学式量:356.778 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(4R)-6-chloro-7-fluoro-N-(isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits2.0.7(4~{R})-6-chloranyl-7-fluoranyl-~{N}-isoquinolin-4-yl-3,4-dihydro-2~{H}-chromene-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)OCCC2C(=O)Nc1cncc2ccccc21
InChIInChI1.06InChI=1S/C19H14ClFN2O2/c20-15-7-14-13(5-6-25-18(14)8-16(15)21)19(24)23-17-10-22-9-11-3-1-2-4-12(11)17/h1-4,7-10,13H,5-6H2,(H,23,24)/t13-/m1/s1
InChIKeyInChI1.06NNQIVNFMEXUPCH-CYBMUJFWSA-N
SMILES_CANONICALCACTVS3.385Fc1cc2OCC[C@@H](C(=O)Nc3cncc4ccccc34)c2cc1Cl
SMILESCACTVS3.385Fc1cc2OCC[CH](C(=O)Nc3cncc4ccccc34)c2cc1Cl
SMILES_CANONICALOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)[C@@H]3CCOc4c3cc(c(c4)F)Cl
SMILESOpenEye OEToolkits2.0.7c1ccc2c(c1)cncc2NC(=O)C3CCOc4c3cc(c(c4)F)Cl

222926

件を2024-07-24に公開中

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