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概要配置情報関連するPDBエントリー

932

概要
表記:N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
組成式:C18 H17 N5 O2 S
電荷:0
化学式量:367.425 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.01N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1(2H)-yl)acetamide
OpenEye OEToolkits1.7.0N-[4-methyl-3-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(2-oxo-3,4-dihydroquinolin-1-yl)ethanamide

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=C2N(c1ccccc1CC2)CC(=O)Nc4scc(c4c3ncnn3)C
SMILES_CANONICALCACTVS3.370Cc1csc(NC(=O)CN2C(=O)CCc3ccccc23)c1c4[nH]ncn4
SMILESCACTVS3.370Cc1csc(NC(=O)CN2C(=O)CCc3ccccc23)c1c4[nH]ncn4
SMILES_CANONICALOpenEye OEToolkits1.7.0Cc1csc(c1c2[nH]ncn2)NC(=O)CN3c4ccccc4CCC3=O
SMILESOpenEye OEToolkits1.7.0Cc1csc(c1c2[nH]ncn2)NC(=O)CN3c4ccccc4CCC3=O
InChIInChI1.03InChI=1S/C18H17N5O2S/c1-11-9-26-18(16(11)17-19-10-20-22-17)21-14(24)8-23-13-5-3-2-4-12(13)6-7-15(23)25/h2-5,9-10H,6-8H2,1H3,(H,21,24)(H,19,20,22)
InChIKeyInChI1.03HJUDFJRTVGXBRF-UHFFFAOYSA-N

222415

件を2024-07-10に公開中

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