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概要配置情報関連するPDBエントリー

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概要

表記:	5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
組成式:	C15 H8 Cl F6 N O3
電荷:	0
化学式量:	399.672 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	5-(4-chlorophenyl)-6-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)pyridine-3-carboxylic acid
OpenEye OEToolkits	2.0.7	5-(4-chlorophenyl)-2-(trifluoromethyl)-6-[2,2,2-tris(fluoranyl)ethoxy]pyridine-3-carboxylic acid

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	FC(F)(F)c1nc(OCC(F)(F)F)c(cc1C(=O)O)c1ccc(Cl)cc1
InChI	InChI	1.06	InChI=1S/C15H8ClF6NO3/c16-8-3-1-7(2-4-8)9-5-10(13(24)25)11(15(20,21)22)23-12(9)26-6-14(17,18)19/h1-5H,6H2,(H,24,25)
InChIKey	InChI	1.06	PHKSVXOVRCUPPF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cc(c(OCC(F)(F)F)nc1C(F)(F)F)c2ccc(Cl)cc2
SMILES	CACTVS	3.385	OC(=O)c1cc(c(OCC(F)(F)F)nc1C(F)(F)F)c2ccc(Cl)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2cc(c(nc2OCC(F)(F)F)C(F)(F)F)C(=O)O)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2cc(c(nc2OCC(F)(F)F)C(F)(F)F)C(=O)O)Cl

222415

件を2024-07-10に公開中

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