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Summary Geometry Related PDB entries

A1ES5

Summary

Name:	5-(3-chloranyl-4-fluoranyl-phenyl)-3-(5-fluoranylpyridin-3-yl)-6-(4-fluorophenyl)-1~{H}-pyrimidine-2,4-dione
Formula:	C21 H11 Cl F3 N3 O2
Formal charge:	0
Formula weight:	429.779 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-(3-chloranyl-4-fluoranyl-phenyl)-3-(5-fluoranylpyridin-3-yl)-6-(4-fluorophenyl)-1~{H}-pyrimidine-2,4-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H11ClF3N3O2/c22-16-7-12(3-6-17(16)25)18-19(11-1-4-13(23)5-2-11)27-21(30)28(20(18)29)15-8-14(24)9-26-10-15/h1-10H,(H,27,30)
InChIKey	InChI	1.06	GPYZTFPUBLGSDV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccc(cc1)C2=C(C(=O)N(C(=O)N2)c3cncc(F)c3)c4ccc(F)c(Cl)c4
SMILES	CACTVS	3.385	Fc1ccc(cc1)C2=C(C(=O)N(C(=O)N2)c3cncc(F)c3)c4ccc(F)c(Cl)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2=C(C(=O)N(C(=O)N2)c3cc(cnc3)F)c4ccc(c(c4)Cl)F)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C2=C(C(=O)N(C(=O)N2)c3cc(cnc3)F)c4ccc(c(c4)Cl)F)F

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