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Summary Geometry Related PDB entries

I9U

Summary

Name:	2-[4-(3,5-dimethylpyrazol-1-yl)-2,6-bis(fluoranyl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide
Formula:	C20 H20 F2 N4 O2
Formal charge:	0
Formula weight:	386.395 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[4-(3,5-dimethylpyrazol-1-yl)-2,6-bis(fluoranyl)phenyl]-~{N}-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H20F2N4O2/c1-11-7-12(2)26(24-11)13-8-16(21)15(17(22)9-13)10-19(27)23-20-14-5-3-4-6-18(14)28-25-20/h7-9H,3-6,10H2,1-2H3,(H,23,25,27)
InChIKey	InChI	1.06	KHMWCMCBIAGTAK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)n(n1)c2cc(F)c(CC(=O)Nc3noc4CCCCc34)c(F)c2
SMILES	CACTVS	3.385	Cc1cc(C)n(n1)c2cc(F)c(CC(=O)Nc3noc4CCCCc34)c(F)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(n(n1)c2cc(c(c(c2)F)CC(=O)Nc3c4c(on3)CCCC4)F)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(n(n1)c2cc(c(c(c2)F)CC(=O)Nc3c4c(on3)CCCC4)F)C

227344

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