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Summary Geometry Related PDB entries

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Summary

Name:	[7-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydrophthalazin-1-yl]methanaminium
Formula:	C13 H14 N5 O
Formal charge:	1
Formula weight:	256.283 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[7-(1-methyl-1H-pyrazol-4-yl)-4-oxo-3,4-dihydrophthalazin-1-yl]methanaminium
OpenEye OEToolkits	2.0.7	[7-(1-methylpyrazol-4-yl)-4-oxidanylidene-3~{H}-phthalazin-1-yl]methylazanium

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cn1cc(cn1)c1ccc2C(=O)NN=C(C[NH3+])c2c1
InChI	InChI	1.03	InChI=1S/C13H13N5O/c1-18-7-9(6-15-18)8-2-3-10-11(4-8)12(5-14)16-17-13(10)19/h2-4,6-7H,5,14H2,1H3,(H,17,19)/p+1
InChIKey	InChI	1.03	HUDGQDMMFLDCAM-UHFFFAOYSA-O
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2ccc3C(=O)NN=C(C[NH3+])c3c2
SMILES	CACTVS	3.385	Cn1cc(cn1)c2ccc3C(=O)NN=C(C[NH3+])c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+]
SMILES	OpenEye OEToolkits	2.0.7	Cn1cc(cn1)c2ccc3c(c2)C(=NNC3=O)C[NH3+]

246905

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