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Summary Geometry Related PDB entries

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Summary

Name:	1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
Formula:	C19 H19 N5
Formal charge:	0
Formula weight:	317.388 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-methyl-2-[4-(piperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile
OpenEye OEToolkits	2.0.6	1-methyl-2-(4-piperazin-1-ylphenyl)pyrrolo[2,3-b]pyridine-4-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cnc2c(c1C#N)cc(n2C)c3ccc(cc3)N4CCNCC4
InChI	InChI	1.03	InChI=1S/C19H19N5/c1-23-18(12-17-15(13-20)6-7-22-19(17)23)14-2-4-16(5-3-14)24-10-8-21-9-11-24/h2-7,12,21H,8-11H2,1H3
InChIKey	InChI	1.03	UAVOZSIHGYSYEZ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c(cc2c(ccnc12)C#N)c3ccc(cc3)N4CCNCC4
SMILES	CACTVS	3.385	Cn1c(cc2c(ccnc12)C#N)c3ccc(cc3)N4CCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cn1c(cc2c1nccc2C#N)c3ccc(cc3)N4CCNCC4
SMILES	OpenEye OEToolkits	2.0.6	Cn1c(cc2c1nccc2C#N)c3ccc(cc3)N4CCNCC4

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