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Summary Geometry Related PDB entries

A1BVM

Summary

Name:	5-(pyridin-4-yl)-3-[4-(pyridin-4-yl)piperazin-1-yl]pyridazine
Formula:	C18 H18 N6
Formal charge:	0
Formula weight:	318.376 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	5-(pyridin-4-yl)-3-[4-(pyridin-4-yl)piperazin-1-yl]pyridazine
OpenEye OEToolkits	3.1.0.0	5-pyridin-4-yl-3-(4-pyridin-4-ylpiperazin-1-yl)pyridazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	n1nc(cc(c1)c1ccncc1)N1CCN(CC1)c1ccncc1
InChI	InChI	1.06	InChI=1S/C18H18N6/c1-5-19-6-2-15(1)16-13-18(22-21-14-16)24-11-9-23(10-12-24)17-3-7-20-8-4-17/h1-8,13-14H,9-12H2
InChIKey	InChI	1.06	PMYQZDHMSFEWMS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C1CN(CCN1c2ccncc2)c3cc(cnn3)c4ccncc4
SMILES	CACTVS	3.385	C1CN(CCN1c2ccncc2)c3cc(cnn3)c4ccncc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cnccc1c2cc(nnc2)N3CCN(CC3)c4ccncc4
SMILES	OpenEye OEToolkits	3.1.0.0	c1cnccc1c2cc(nnc2)N3CCN(CC3)c4ccncc4

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