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概要配置情報関連するPDBエントリー

CJ7

概要
表記:8-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole
組成式:C17 H20 F N5 S
電荷:0
化学式量:345.438 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.018-fluoro-5-methyl-3-{[2-(piperidin-1-yl)ethyl]sulfanyl}-5H-[1,2,4]triazino[5,6-b]indole
OpenEye OEToolkits2.0.68-fluoranyl-5-methyl-3-(2-piperidin-1-ylethylsulfanyl)-[1,2,4]triazino[5,6-b]indole

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1c2c(ccc1F)n(C)c3nc(nnc23)SCCN4CCCCC4
InChIInChI1.03InChI=1S/C17H20FN5S/c1-22-14-6-5-12(18)11-13(14)15-16(22)19-17(21-20-15)24-10-9-23-7-3-2-4-8-23/h5-6,11H,2-4,7-10H2,1H3
InChIKeyInChI1.03PJAMRTSMBXZGCY-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cn1c2ccc(F)cc2c3nnc(SCCN4CCCCC4)nc13
SMILESCACTVS3.385Cn1c2ccc(F)cc2c3nnc(SCCN4CCCCC4)nc13
SMILES_CANONICALOpenEye OEToolkits2.0.6Cn1c2ccc(cc2c3c1nc(nn3)SCCN4CCCCC4)F
SMILESOpenEye OEToolkits2.0.6Cn1c2ccc(cc2c3c1nc(nn3)SCCN4CCCCC4)F

223532

件を2024-08-07に公開中

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