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Summary Geometry Related PDB entries

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Summary

Name:	4-(5-chlorofuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
Formula:	C12 H13 Cl F3 N3 O3
Formal charge:	0
Formula weight:	339.698 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-(5-chlorofuran-2-carbonyl)-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
OpenEye OEToolkits	2.0.7	4-(5-chloranylfuran-2-yl)carbonyl-~{N}-[2,2,2-tris(fluoranyl)ethyl]piperazine-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(CC(F)(F)F)C(N2CCN(C(=O)c1ccc(Cl)o1)CC2)=O
InChI	InChI	1.03	InChI=1S/C12H13ClF3N3O3/c13-9-2-1-8(22-9)10(20)18-3-5-19(6-4-18)11(21)17-7-12(14,15)16/h1-2H,3-7H2,(H,17,21)
InChIKey	InChI	1.03	YBLRUYIQMNBZAS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)CNC(=O)N1CCN(CC1)C(=O)c2oc(Cl)cc2
SMILES	CACTVS	3.385	FC(F)(F)CNC(=O)N1CCN(CC1)C(=O)c2oc(Cl)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(oc1C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(oc1C(=O)N2CCN(CC2)C(=O)NCC(F)(F)F)Cl

222415

数据于2024-07-10公开中

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