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概要配置情報関連するPDBエントリー

T9D

概要

表記:	5-{5-[(piperidin-4-yl)oxy]-2H-isoindol-2-yl}-4-(trifluoromethyl)pyridazin-3(2H)-one
組成式:	C18 H17 F3 N4 O2
電荷:	0
化学式量:	378.348 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-{5-[(piperidin-4-yl)oxy]-2H-isoindol-2-yl}-4-(trifluoromethyl)pyridazin-3(2H)-one
OpenEye OEToolkits	2.0.7	4-(5-piperidin-4-yloxyisoindol-2-yl)-5-(trifluoromethyl)-1~{H}-pyridazin-6-one

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	C1(=C(C=NNC1=O)n2cc3c(c2)ccc(c3)OC4CCNCC4)C(F)(F)F
InChI	InChI	1.03	InChI=1S/C18H17F3N4O2/c19-18(20,21)16-15(8-23-24-17(16)26)25-9-11-1-2-14(7-12(11)10-25)27-13-3-5-22-6-4-13/h1-2,7-10,13,22H,3-6H2,(H,24,26)
InChIKey	InChI	1.03	DPAMCOKMVSYBNR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)C1=C(C=NNC1=O)n2cc3ccc(OC4CCNCC4)cc3c2
SMILES	CACTVS	3.385	FC(F)(F)C1=C(C=NNC1=O)n2cc3ccc(OC4CCNCC4)cc3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2cn(cc2cc1OC3CCNCC3)C4=C(C(=O)NN=C4)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc2cn(cc2cc1OC3CCNCC3)C4=C(C(=O)NN=C4)C(F)(F)F

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件を2024-07-17に公開中

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