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Summary Geometry Related PDB entries

A1B8B

Summary

Name:	6-(4-methylpiperazin-1-yl)-3-phenyl-4-(pyridin-4-yl)pyridazine
Formula:	C20 H21 N5
Formal charge:	0
Formula weight:	331.414 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	6-(4-methylpiperazin-1-yl)-3-phenyl-4-(pyridin-4-yl)pyridazine
OpenEye OEToolkits	3.1.0.0	6-(4-methylpiperazin-1-yl)-3-phenyl-4-pyridin-4-yl-pyridazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN1CCN(CC1)c1nnc(c2ccccc2)c(c1)c1ccncc1
InChI	InChI	1.06	InChI=1S/C20H21N5/c1-24-11-13-25(14-12-24)19-15-18(16-7-9-21-10-8-16)20(23-22-19)17-5-3-2-4-6-17/h2-10,15H,11-14H2,1H3
InChIKey	InChI	1.06	CXPCCLCRWYXEET-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)c2cc(c3ccncc3)c(nn2)c4ccccc4
SMILES	CACTVS	3.385	CN1CCN(CC1)c2cc(c3ccncc3)c(nn2)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1CCN(CC1)c2cc(c(nn2)c3ccccc3)c4ccncc4
SMILES	OpenEye OEToolkits	3.1.0.0	CN1CCN(CC1)c2cc(c(nn2)c3ccccc3)c4ccncc4

247947

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