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概要配置情報関連するPDBエントリー

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概要

表記:	N-(3-chloro-4-fluorophenyl)-3-phenyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
組成式:	C19 H16 Cl F N4 O
電荷:	0
化学式量:	370.808 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-(3-chloro-4-fluorophenyl)-3-phenyl-2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-(3-chloranyl-4-fluoranyl-phenyl)-3-phenyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-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(c(cc(c1)NC(=O)N2Cc3c(CC2)nnc3c4ccccc4)Cl)F
InChI	InChI	1.03	InChI=1S/C19H16ClFN4O/c20-15-10-13(6-7-16(15)21)22-19(26)25-9-8-17-14(11-25)18(24-23-17)12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,22,26)(H,23,24)
InChIKey	InChI	1.03	KJJIMZOASWDMDJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(NC(=O)N2CCc3n[nH]c(c3C2)c4ccccc4)cc1Cl
SMILES	CACTVS	3.385	Fc1ccc(NC(=O)N2CCc3n[nH]c(c3C2)c4ccccc4)cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2c3c(n[nH]2)CCN(C3)C(=O)Nc4ccc(c(c4)Cl)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2c3c(n[nH]2)CCN(C3)C(=O)Nc4ccc(c(c4)Cl)F

227344

件を2024-11-13に公開中

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