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概要配置情報関連するPDBエントリー

QMV

概要
表記:6-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
組成式:C18 H12 Cl F N6 O
電荷:0
化学式量:382.779 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-[4-(3-chloro-4-fluorophenyl)-1-(2-hydroxyethyl)-1H-imidazol-5-yl]imidazo[1,2-b]pyridazine-3-carbonitrile
OpenEye OEToolkits2.0.66-[5-(3-chloranyl-4-fluoranyl-phenyl)-3-(2-hydroxyethyl)imidazol-4-yl]imidazo[1,2-b]pyridazine-3-carbonitrile

化合物記述子（線形表記）

種別プログラムバージョン表記
SMILESACDLabs12.01c1(c(cc(cc1)c4c(c3ccc2n(c(cn2)C#N)n3)n(cn4)CCO)Cl)F
InChIInChI1.03InChI=1S/C18H12ClFN6O/c19-13-7-11(1-2-14(13)20)17-18(25(5-6-27)10-23-17)15-3-4-16-22-9-12(8-21)26(16)24-15/h1-4,7,9-10,27H,5-6H2
InChIKeyInChI1.03VZZBCNXVZFAIQX-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385OCCn1cnc(c2ccc(F)c(Cl)c2)c1c3ccc4ncc(C#N)n4n3
SMILESCACTVS3.385OCCn1cnc(c2ccc(F)c(Cl)c2)c1c3ccc4ncc(C#N)n4n3
SMILES_CANONICALOpenEye OEToolkits2.0.6c1cc(c(cc1c2c(n(cn2)CCO)c3ccc4ncc(n4n3)C#N)Cl)F
SMILESOpenEye OEToolkits2.0.6c1cc(c(cc1c2c(n(cn2)CCO)c3ccc4ncc(n4n3)C#N)Cl)F

223532

件を2024-08-07に公開中

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