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概要配置情報関連するPDBエントリー

AQY

概要
表記:N-{4-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide
組成式:C25 H19 F N6 O2
電荷:0
化学式量:454.456 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-[2-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl}-2-methyl-1-oxo-1lambda~5~-pyridine-4-carboxamide
OpenEye OEToolkits2.0.6~{N}-[4-[2-(4-fluoranyl-3-methyl-phenyl)imidazo[1,2-b]pyridazin-3-yl]pyridin-2-yl]-2-methyl-1-oxidanidyl-pyridin-1-ium-4-carboxamide

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(ccc(F)c(C)c1)c4c(c3cc(NC(c2cc([n+](cc2)[O-])C)=O)ncc3)n5c(n4)cccn5
InChIInChI1.03InChI=1S/C25H19FN6O2/c1-15-12-17(5-6-20(15)26)23-24(32-22(30-23)4-3-9-28-32)18-7-10-27-21(14-18)29-25(33)19-8-11-31(34)16(2)13-19/h3-14H,1-2H3,(H,27,29,33)
InChIKeyInChI1.03RNPHICWBCUQEML-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385Cc1cc(ccc1F)c2nc3cccnn3c2c4ccnc(NC(=O)c5cc[n+]([O-])c(C)c5)c4
SMILESCACTVS3.385Cc1cc(ccc1F)c2nc3cccnn3c2c4ccnc(NC(=O)c5cc[n+]([O-])c(C)c5)c4
SMILES_CANONICALOpenEye OEToolkits2.0.6Cc1cc(ccc1F)c2c(n3c(n2)cccn3)c4ccnc(c4)NC(=O)c5cc[n+](c(c5)C)[O-]
SMILESOpenEye OEToolkits2.0.6Cc1cc(ccc1F)c2c(n3c(n2)cccn3)c4ccnc(c4)NC(=O)c5cc[n+](c(c5)C)[O-]

223532

件を2024-08-07に公開中

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