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Summary Geometry Related PDB entries

YDW

Summary

Name:	~{N}-methyl-3-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide
Synonyms:	GNS-2591
Formula:	C22 H17 F3 N4 O2
Formal charge:	0
Formula weight:	426.391 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	~{N}-methyl-3-[[1-oxidanylidene-6-[5-(trifluoromethyl)-1~{H}-pyrazol-4-yl]isoquinolin-2-yl]methyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H17F3N4O2/c1-26-20(30)16-4-2-3-13(9-16)12-29-8-7-15-10-14(5-6-17(15)21(29)31)18-11-27-28-19(18)22(23,24)25/h2-11H,12H2,1H3,(H,26,30)(H,27,28)
InChIKey	InChI	1.06	HMRNELLDCQBBTQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1
SMILES	CACTVS	3.385	CNC(=O)c1cccc(CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)c1cccc(c1)CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1cccc(c1)CN2C=Cc3cc(ccc3C2=O)c4cn[nH]c4C(F)(F)F

251801

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