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概要配置情報関連するPDBエントリー

EOS

概要
表記:1-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
組成式:C22 H22 Cl N5 O2
電荷:0
化学式量:423.895 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.011-[2-chloro-5-(2-methylpropoxy)phenyl]-N,4-dimethyl[1,2,4]triazolo[4,3-a]quinoxaline-8-carboxamide
OpenEye OEToolkits2.0.61-[2-chloranyl-5-(2-methylpropoxy)phenyl]-~{N},4-dimethyl-[1,2,4]triazolo[4,3-a]quinoxaline-8-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
SMILESACDLabs12.01c2c(ccc3nc(C)c4nnc(c1c(ccc(c1)OCC(C)C)Cl)n4c23)C(NC)=O
InChIInChI1.03InChI=1S/C22H22ClN5O2/c1-12(2)11-30-15-6-7-17(23)16(10-15)21-27-26-20-13(3)25-18-8-5-14(22(29)24-4)9-19(18)28(20)21/h5-10,12H,11H2,1-4H3,(H,24,29)
InChIKeyInChI1.03NUXSVUZDEZKZLN-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OCC(C)C)ccc4Cl
SMILESCACTVS3.385CNC(=O)c1ccc2nc(C)c3nnc(n3c2c1)c4cc(OCC(C)C)ccc4Cl
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4cc(ccc4Cl)OCC(C)C
SMILESOpenEye OEToolkits2.0.6Cc1c2nnc(n2c3cc(ccc3n1)C(=O)NC)c4cc(ccc4Cl)OCC(C)C

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件を2024-07-17に公開中

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