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概要配置情報関連するPDBエントリー

P9O

概要
表記:(4R)-6-chloro-N-(5,6,7,8-tetrahydro-2,6-naphthyridin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
組成式:C18 H18 Cl N3 O2
電荷:0
化学式量:343.807 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-N-(5,6,7,8-tetrahydro-2,6-naphthyridin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits2.0.7(4~{R})-6-chloranyl-~{N}-(5,6,7,8-tetrahydro-2,6-naphthyridin-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
SMILESACDLabs12.01Clc1ccc2OCCC(c2c1)C(=O)Nc1cncc2CCNCc21
InChIInChI1.06InChI=1S/C18H18ClN3O2/c19-12-1-2-17-14(7-12)13(4-6-24-17)18(23)22-16-10-21-8-11-3-5-20-9-15(11)16/h1-2,7-8,10,13,20H,3-6,9H2,(H,22,23)/t13-/m1/s1
InChIKeyInChI1.06MLMSDXNATONIOS-CYBMUJFWSA-N
SMILES_CANONICALCACTVS3.385Clc1ccc2OCC[C@@H](C(=O)Nc3cncc4CCNCc34)c2c1
SMILESCACTVS3.385Clc1ccc2OCC[CH](C(=O)Nc3cncc4CCNCc34)c2c1
SMILES_CANONICALOpenEye OEToolkits2.0.7c1cc2c(cc1Cl)[C@@H](CCO2)C(=O)Nc3cncc4c3CNCC4
SMILESOpenEye OEToolkits2.0.7c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3cncc4c3CNCC4

222926

件を2024-07-24に公開中

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