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Summary Geometry Related PDB entries

JW7

Summary

Name:	5-(cyclohexylamino)-2-phenyl-6-(1H-1,2,4-triazol-5-yl)-3(2H)-pyridazinone
Formula:	C18 H20 N6 O
Formal charge:	0
Formula weight:	336.391 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(cyclohexylamino)-2-phenyl-6-(4H-1,2,4-triazol-3-yl)pyridazin-3(2H)-one
OpenEye OEToolkits	1.9.2	5-(cyclohexylamino)-2-phenyl-6-(4H-1,2,4-triazol-3-yl)pyridazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2C=C(C(=NN2c1ccccc1)c3nncn3)NC4CCCCC4
InChI	InChI	1.03	InChI=1S/C18H20N6O/c25-16-11-15(21-13-7-3-1-4-8-13)17(18-19-12-20-22-18)23-24(16)14-9-5-2-6-10-14/h2,5-6,9-13,21H,1,3-4,7-8H2,(H,19,20,22)
InChIKey	InChI	1.03	CRZJAUQQVQGZNE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1C=C(NC2CCCCC2)C(=NN1c3ccccc3)c4[nH]cnn4
SMILES	CACTVS	3.385	O=C1C=C(NC2CCCCC2)C(=NN1c3ccccc3)c4[nH]cnn4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)N2C(=O)C=C(C(=N2)c3[nH]cnn3)NC4CCCCC4
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)N2C(=O)C=C(C(=N2)c3[nH]cnn3)NC4CCCCC4

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