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概要配置情報関連するPDBエントリー

9QI

概要

表記:	5-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile
組成式:	C21 H13 F7 N4 O3
電荷:	0
化学式量:	502.342 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-(difluoromethyl)-3-({1-[(5-fluoro-2-oxo-1,2-dihydropyridin-3-yl)methyl]-6-oxo-4-(1,1,2,2-tetrafluoroethyl)-1,6-dihydropyrimidin-5-yl}oxy)-2-methylbenzonitrile
OpenEye OEToolkits	2.0.7	5-[bis(fluoranyl)methyl]-3-[1-[(5-fluoranyl-2-oxidanylidene-1~{H}-pyridin-3-yl)methyl]-6-oxidanylidene-4-[1,1,2,2-tetrakis(fluoranyl)ethyl]pyrimidin-5-yl]oxy-2-methyl-benzenecarbonitrile

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(F)C(F)(F)C=1N=CN(CC2=CC(F)=CNC2=O)C(=O)C=1Oc1cc(cc(C#N)c1C)C(F)F
InChI	InChI	1.03	InChI=1S/C21H13F7N4O3/c1-9-11(5-29)2-10(17(23)24)4-14(9)35-15-16(21(27,28)20(25)26)31-8-32(19(15)34)7-12-3-13(22)6-30-18(12)33/h2-4,6,8,17,20H,7H2,1H3,(H,30,33)
InChIKey	InChI	1.03	VZPBEVWOYXRBLB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c(OC2=C(N=CN(CC3=CC(=CNC3=O)F)C2=O)C(F)(F)C(F)F)cc(cc1C#N)C(F)F
SMILES	CACTVS	3.385	Cc1c(OC2=C(N=CN(CC3=CC(=CNC3=O)F)C2=O)C(F)(F)C(F)F)cc(cc1C#N)C(F)F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(cc(cc1OC2=C(N=CN(C2=O)CC3=CC(=CNC3=O)F)C(C(F)F)(F)F)C(F)F)C#N
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(cc(cc1OC2=C(N=CN(C2=O)CC3=CC(=CNC3=O)F)C(C(F)F)(F)F)C(F)F)C#N

227344

件を2024-11-13に公開中

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