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Summary Geometry Related PDB entries

A1COA

Summary

Name:	6-({5-[2-(diethylamino)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine
Formula:	C19 H25 F2 N3 O
Formal charge:	0
Formula weight:	349.418 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	6-({5-[2-(diethylamino)ethyl]-2,3-difluorophenoxy}methyl)-4-methylpyridin-2-amine
OpenEye OEToolkits	3.1.0.0	6-[[5-[2-(diethylamino)ethyl]-2,3-bis(fluoranyl)phenoxy]methyl]-4-methyl-pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Cc1cc(COc2cc(CCN(CC)CC)cc(F)c2F)nc(N)c1
InChI	InChI	1.06	InChI=1S/C19H25F2N3O/c1-4-24(5-2)7-6-14-10-16(20)19(21)17(11-14)25-12-15-8-13(3)9-18(22)23-15/h8-11H,4-7,12H2,1-3H3,(H2,22,23)
InChIKey	InChI	1.06	LFXFIXSVMRZERO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)CCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1
SMILES	CACTVS	3.385	CCN(CC)CCc1cc(F)c(F)c(OCc2cc(C)cc(N)n2)c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCN(CC)CCc1cc(c(c(c1)F)F)OCc2cc(cc(n2)N)C
SMILES	OpenEye OEToolkits	3.1.0.0	CCN(CC)CCc1cc(c(c(c1)F)F)OCc2cc(cc(n2)N)C

257629

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