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Summary Geometry Related PDB entries

KQ3

Summary

Name:	N-(3-chlorophenyl)-N-[2-(morpholin-4-yl)ethyl]-N'-(pyridin-3-yl)urea
Formula:	C18 H21 Cl N4 O2
Formal charge:	0
Formula weight:	360.838 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(3-chlorophenyl)-N-[2-(morpholin-4-yl)ethyl]-N'-(pyridin-3-yl)urea
OpenEye OEToolkits	2.0.7	1-(3-chlorophenyl)-1-(2-morpholin-4-ylethyl)-3-pyridin-3-yl-urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1)N(CCN1CCOCC1)C(=O)Nc1cccnc1
InChI	InChI	1.06	InChI=1S/C18H21ClN4O2/c19-15-3-1-5-17(13-15)23(8-7-22-9-11-25-12-10-22)18(24)21-16-4-2-6-20-14-16/h1-6,13-14H,7-12H2,(H,21,24)
InChIKey	InChI	1.06	MLWZGJVGRRIOOY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cccc(c1)N(CCN2CCOCC2)C(=O)Nc3cccnc3
SMILES	CACTVS	3.385	Clc1cccc(c1)N(CCN2CCOCC2)C(=O)Nc3cccnc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)N(CCN2CCOCC2)C(=O)Nc3cccnc3
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)N(CCN2CCOCC2)C(=O)Nc3cccnc3

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