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概要配置情報関連するPDBエントリー

MF5

概要

表記:	1-(1-methylpyridin-1-ium-2-yl)-N-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]methoxy]methanimine
別名:	methyl2-(pentafluorobenzyloxyimino)pyridinium
組成式:	C14 H10 F5 N2 O
電荷:	1
化学式量:	317.234 Da
分子種別:	non-polymer

化合物名

プログラム	バージョン	表記
ACDLabs	12.01	1-methyl-2-[(E)-{[(pentafluorobenzyl)oxy]imino}methyl]pyridinium
OpenEye OEToolkits	1.9.2	(E)-1-(1-methylpyridin-1-ium-2-yl)-N-[[2,3,4,5,6-pentakis(fluoranyl)phenyl]methoxy]methanimine

化合物記述子（線形表記）

種別	プログラム	バージョン	表記
SMILES	ACDLabs	12.01	Fc1c(F)c(F)c(F)c(F)c1CO\N=C\c2[n+](cccc2)C
InChI	InChI	1.03	InChI=1S/C14H10F5N2O/c1-21-5-3-2-4-8(21)6-20-22-7-9-10(15)12(17)14(19)13(18)11(9)16/h2-6H,7H2,1H3/q+1/b20-6+
InChIKey	InChI	1.03	HYLZTSPDSFFOSU-CGOBSMCZSA-N
SMILES_CANONICAL	CACTVS	3.385	C[n+]1ccccc1/C=N/OCc2c(F)c(F)c(F)c(F)c2F
SMILES	CACTVS	3.385	C[n+]1ccccc1C=NOCc2c(F)c(F)c(F)c(F)c2F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	C[n+]1ccccc1/C=N/OCc2c(c(c(c(c2F)F)F)F)F
SMILES	OpenEye OEToolkits	1.9.2	C[n+]1ccccc1C=NOCc2c(c(c(c(c2F)F)F)F)F

223532

件を2024-08-07に公開中

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