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概要配置情報関連するPDBエントリー

92V

概要

表記:	1-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
組成式:	C15 H16 F3 N3 O2 S
電荷:	0
化学式量:	359.367 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-(4-methoxyphenyl)-N-(3-sulfanylpropyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
OpenEye OEToolkits	2.0.6	1-(4-methoxyphenyl)-~{N}-(3-sulfanylpropyl)-5-(trifluoromethyl)pyrazole-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
SMILES	ACDLabs	12.01	c1c(ccc(c1)n2c(c(cn2)C(NCCCS)=O)C(F)(F)F)OC
InChI	InChI	1.03	InChI=1S/C15H16F3N3O2S/c1-23-11-5-3-10(4-6-11)21-13(15(16,17)18)12(9-20-21)14(22)19-7-2-8-24/h3-6,9,24H,2,7-8H2,1H3,(H,19,22)
InChIKey	InChI	1.03	JVRFSWXFNVLIFF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)n2ncc(C(=O)NCCCS)c2C(F)(F)F
SMILES	CACTVS	3.385	COc1ccc(cc1)n2ncc(C(=O)NCCCS)c2C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)n2c(c(cn2)C(=O)NCCCS)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1)n2c(c(cn2)C(=O)NCCCS)C(F)(F)F

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件を2024-07-17に公開中

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