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Summary Geometry Related PDB entries

U91

Summary

Name:	1,5-dimethyl-3-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazole-4-carboxamide
Formula:	C18 H13 F4 N3 O2
Formal charge:	0
Formula weight:	379.308 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	1,5-dimethyl-3-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C18H13F4N3O2/c1-8-10(18(27)24-25(8)2)17(26)23-16-14(21)12(19)11(13(20)15(16)22)9-6-4-3-5-7-9/h3-7H,1-2H3,(H,23,26)(H,24,27)
InChIKey	InChI	1.03	YELPXAASZKFOBT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(O)c(c1C)C(=O)Nc2c(F)c(F)c(c(F)c2F)c3ccccc3
SMILES	CACTVS	3.385	Cn1nc(O)c(c1C)C(=O)Nc2c(F)c(F)c(c(F)c2F)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c(c(nn1C)O)C(=O)Nc2c(c(c(c(c2F)F)c3ccccc3)F)F
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(nn1C)O)C(=O)Nc2c(c(c(c(c2F)F)c3ccccc3)F)F

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