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概要配置情報関連するPDBエントリー

FVD

概要
表記:6-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benzimidazole
組成式:C25 H29 Cl F N5
電荷:0
化学式量:453.983 Da
分子種別:NON-POLYMER

化合物名

プログラムバージョン表記
ACDLabs12.016-chloro-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-2-(piperazin-1-yl)-4-(1,2,3,6-tetrahydropyridin-4-yl)-1H-benzimidazole
OpenEye OEToolkits2.0.66-chloranyl-1-[(4-fluoranyl-3,5-dimethyl-phenyl)methyl]-2-piperazin-1-yl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzimidazole

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01n3(c2cc(cc(C=1CCNCC=1)c2nc3N4CCNCC4)Cl)Cc5cc(C)c(c(c5)C)F
InChIInChI1.03InChI=1S/C25H29ClFN5/c1-16-11-18(12-17(2)23(16)27)15-32-22-14-20(26)13-21(19-3-5-28-6-4-19)24(22)30-25(32)31-9-7-29-8-10-31/h3,11-14,28-29H,4-10,15H2,1-2H3
InChIKeyInChI1.03AICGXPKTEXWHDK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(Cn2c3cc(Cl)cc(C4=CCNCC4)c3nc2N5CCNCC5)cc(C)c1F
SMILESCACTVS3.385Cc1cc(Cn2c3cc(Cl)cc(C4=CCNCC4)c3nc2N5CCNCC5)cc(C)c1F
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)C5=CCNCC5)Cl
SMILESOpenEye OEToolkits2.0.6Cc1cc(cc(c1F)C)Cn2c3cc(cc(c3nc2N4CCNCC4)C5=CCNCC5)Cl

218853

件を2024-04-24に公開中

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