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概要配置情報関連するPDBエントリー

SZP

概要

表記:	N-(2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}phenyl)-3,5-difluorobenzamide
組成式:	C20 H12 Cl F5 N2 O4 S
電荷:	0
化学式量:	506.83 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-(2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}phenyl)-3,5-difluorobenzamide
OpenEye OEToolkits	2.0.7	~{N}-[2-chloranyl-5-[[4-(trifluoromethyloxy)phenyl]sulfamoyl]phenyl]-3,5-bis(fluoranyl)benzamide

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	N(S(c1cc(c(Cl)cc1)NC(=O)c2cc(cc(c2)F)F)(=O)=O)c3ccc(cc3)OC(F)(F)F
InChI	InChI	1.03	InChI=1S/C20H12ClF5N2O4S/c21-17-6-5-16(10-18(17)27-19(29)11-7-12(22)9-13(23)8-11)33(30,31)28-14-1-3-15(4-2-14)32-20(24,25)26/h1-10,28H,(H,27,29)
InChIKey	InChI	1.03	HMZYFFHZWUTOLH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(F)cc(c1)C(=O)Nc2cc(ccc2Cl)[S](=O)(=O)Nc3ccc(OC(F)(F)F)cc3
SMILES	CACTVS	3.385	Fc1cc(F)cc(c1)C(=O)Nc2cc(ccc2Cl)[S](=O)(=O)Nc3ccc(OC(F)(F)F)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1NS(=O)(=O)c2ccc(c(c2)NC(=O)c3cc(cc(c3)F)F)Cl)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1NS(=O)(=O)c2ccc(c(c2)NC(=O)c3cc(cc(c3)F)F)Cl)OC(F)(F)F

224931

件を2024-09-11に公開中

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