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Summary Geometry Related PDB entries

Y0G

Summary

Name:	N-(2-fluoro-4-methoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
Formula:	C17 H18 F N3 O4
Formal charge:	0
Formula weight:	347.341 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2-fluoro-4-methoxyphenyl)-4-(furan-2-carbonyl)piperazine-1-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-(2-fluoranyl-4-methoxy-phenyl)-4-(furan-2-ylcarbonyl)piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N2(C(=O)Nc1ccc(OC)cc1F)CCN(CC2)C(c3occc3)=O
InChI	InChI	1.03	InChI=1S/C17H18FN3O4/c1-24-12-4-5-14(13(18)11-12)19-17(23)21-8-6-20(7-9-21)16(22)15-3-2-10-25-15/h2-5,10-11H,6-9H2,1H3,(H,19,23)
InChIKey	InChI	1.03	FEVZYVVNRULDBL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(NC(=O)N2CCN(CC2)C(=O)c3occc3)c(F)c1
SMILES	CACTVS	3.385	COc1ccc(NC(=O)N2CCN(CC2)C(=O)c3occc3)c(F)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(c(c1)F)NC(=O)N2CCN(CC2)C(=O)c3ccco3
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(c(c1)F)NC(=O)N2CCN(CC2)C(=O)c3ccco3

222415

数据于2024-07-10公开中

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