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Summary Geometry Related PDB entries

XVF

Summary

Name:	6-(2-{5-[2-(diethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
Formula:	C20 H27 F2 N3
Formal charge:	0
Formula weight:	347.445 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-(2-{5-[2-(diethylamino)ethyl]-2,3-difluorophenyl}ethyl)-4-methylpyridin-2-amine
OpenEye OEToolkits	2.0.7	6-[2-[5-[2-(diethylamino)ethyl]-2,3-bis(fluoranyl)phenyl]ethyl]-4-methyl-pyridin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc1cc(CCc2cc(CCN(CC)CC)cc(F)c2F)nc(N)c1
InChI	InChI	1.06	InChI=1S/C20H27F2N3/c1-4-25(5-2)9-8-15-12-16(20(22)18(21)13-15)6-7-17-10-14(3)11-19(23)24-17/h10-13H,4-9H2,1-3H3,(H2,23,24)
InChIKey	InChI	1.06	VTBBOQXEUODKIN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1
SMILES	CACTVS	3.385	CCN(CC)CCc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCN(CC)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)C
SMILES	OpenEye OEToolkits	2.0.7	CCN(CC)CCc1cc(c(c(c1)F)F)CCc2cc(cc(n2)N)C

223532

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