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Summary Geometry Related PDB entries

A1IJV

Summary

Name:	2-(3,4-dimethoxyphenyl)-3,5-bis(oxidanylidene)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxylic acid
Formula:	C20 H16 F3 N3 O6
Formal charge:	0
Formula weight:	451.353 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-(3,4-dimethoxyphenyl)-3,5-bis(oxidanylidene)-4-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazine-6-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H16F3N3O6/c1-31-14-7-6-13(9-15(14)32-2)26-19(30)25(17(27)16(24-26)18(28)29)10-11-4-3-5-12(8-11)20(21,22)23/h3-9H,10H2,1-2H3,(H,28,29)
InChIKey	InChI	1.06	GZAVJDPTXDYRLB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1OC)N2N=C(C(O)=O)C(=O)N(Cc3cccc(c3)C(F)(F)F)C2=O
SMILES	CACTVS	3.385	COc1ccc(cc1OC)N2N=C(C(O)=O)C(=O)N(Cc3cccc(c3)C(F)(F)F)C2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1OC)N2C(=O)N(C(=O)C(=N2)C(=O)O)Cc3cccc(c3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1OC)N2C(=O)N(C(=O)C(=N2)C(=O)O)Cc3cccc(c3)C(F)(F)F

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