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1FW

概要
表記:(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide
組成式:C20 H21 F N4 O2 S
電荷:0
化学式量:400.47 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(2S)-3-cyclohexyl-2-(6-fluoro-4-oxoquinazolin-3(4H)-yl)-N-(1,3-thiazol-2-yl)propanamide
OpenEye OEToolkits1.7.6(2S)-3-cyclohexyl-2-(6-fluoranyl-4-oxidanylidene-quinazolin-3-yl)-N-(1,3-thiazol-2-yl)propanamide

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=C(Nc1nccs1)C(N3C=Nc2ccc(F)cc2C3=O)CC4CCCCC4
InChIInChI1.03InChI=1S/C20H21FN4O2S/c21-14-6-7-16-15(11-14)19(27)25(12-23-16)17(10-13-4-2-1-3-5-13)18(26)24-20-22-8-9-28-20/h6-9,11-13,17H,1-5,10H2,(H,22,24,26)/t17-/m0/s1
InChIKeyInChI1.03HETBALZVBPDEQB-KRWDZBQOSA-N
SMILES_CANONICALCACTVS3.370Fc1ccc2N=CN([C@@H](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
SMILESCACTVS3.370Fc1ccc2N=CN([CH](CC3CCCCC3)C(=O)Nc4sccn4)C(=O)c2c1
SMILES_CANONICALOpenEye OEToolkits1.7.6c1cc2c(cc1F)C(=O)N(C=N2)[C@@H](CC3CCCCC3)C(=O)Nc4nccs4
SMILESOpenEye OEToolkits1.7.6c1cc2c(cc1F)C(=O)N(C=N2)C(CC3CCCCC3)C(=O)Nc4nccs4

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件を2024-07-10に公開中

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