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概要配置情報関連するPDBエントリー

4OE

概要

表記:	5-(4-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazole
組成式:	C16 H9 F5 N2
電荷:	0
化学式量:	324.248 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-fluorophenyl)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-1H-pyrazole
OpenEye OEToolkits	1.9.2	4-[4-fluoranyl-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1H-pyrazole

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(c1c(ccc(c1)c2cnnc2c3ccc(F)cc3)F)(F)F
InChI	InChI	1.03	InChI=1S/C16H9F5N2/c17-11-4-1-9(2-5-11)15-12(8-22-23-15)10-3-6-14(18)13(7-10)16(19,20)21/h1-8H,(H,22,23)
InChIKey	InChI	1.03	MQERCRUBCCKCNG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1)c2[nH]ncc2c3ccc(F)c(c3)C(F)(F)F
SMILES	CACTVS	3.385	Fc1ccc(cc1)c2[nH]ncc2c3ccc(F)c(c3)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1cc(ccc1c2c(cn[nH]2)c3ccc(c(c3)C(F)(F)F)F)F
SMILES	OpenEye OEToolkits	1.9.2	c1cc(ccc1c2c(cn[nH]2)c3ccc(c(c3)C(F)(F)F)F)F

224931

件を2024-09-11に公開中

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