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概要配置情報関連するPDBエントリー

RL7

概要

表記:	N-cyclopropyl-4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-methyl-1H-pyrrole-2-carboxamide
組成式:	C17 H16 F4 N2 O
電荷:	0
化学式量:	340.315 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	N-cyclopropyl-4-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-3-methyl-1H-pyrrole-2-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-cyclopropyl-4-[[2-fluoranyl-4-(trifluoromethyl)phenyl]methyl]-3-methyl-1~{H}-pyrrole-2-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	C(c1c(cc(cc1)C(F)(F)F)F)c3c(c(C(=O)NC2CC2)nc3)C
InChI	InChI	1.03	InChI=1S/C17H16F4N2O/c1-9-11(8-22-15(9)16(24)23-13-4-5-13)6-10-2-3-12(7-14(10)18)17(19,20)21/h2-3,7-8,13,22H,4-6H2,1H3,(H,23,24)
InChIKey	InChI	1.03	HLDSAPKKTAWHGH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(Cc2ccc(cc2F)C(F)(F)F)c[nH]c1C(=O)NC3CC3
SMILES	CACTVS	3.385	Cc1c(Cc2ccc(cc2F)C(F)(F)F)c[nH]c1C(=O)NC3CC3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c[nH]c1C(=O)NC2CC2)Cc3ccc(cc3F)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c[nH]c1C(=O)NC2CC2)Cc3ccc(cc3F)C(F)(F)F

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件を2024-07-17に公開中

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