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Summary Geometry Related PDB entries

XEI

Summary

Name:	5-tert-butyl-2-methyl-4-[(2-oxo-1,2-dihydropyridin-3-yl)methoxy]benzonitrile
Formula:	C18 H20 N2 O2
Formal charge:	0
Formula weight:	296.364 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-tert-butyl-2-methyl-4-[(2-oxo-1,2-dihydropyridin-3-yl)methoxy]benzonitrile
OpenEye OEToolkits	2.0.7	5-~{tert}-butyl-2-methyl-4-[(2-oxidanylidene-1~{H}-pyridin-3-yl)methoxy]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NC=CC=C1COc1cc(C)c(C#N)cc1C(C)(C)C
InChI	InChI	1.06	InChI=1S/C18H20N2O2/c1-12-8-16(15(18(2,3)4)9-14(12)10-19)22-11-13-6-5-7-20-17(13)21/h5-9H,11H2,1-4H3,(H,20,21)
InChIKey	InChI	1.06	KZEOJUMBEAVNPF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(OCC2=CC=CNC2=O)c(cc1C#N)C(C)(C)C
SMILES	CACTVS	3.385	Cc1cc(OCC2=CC=CNC2=O)c(cc1C#N)C(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1C#N)C(C)(C)C)OCC2=CC=CNC2=O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(c(cc1C#N)C(C)(C)C)OCC2=CC=CNC2=O

248335

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