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Summary Geometry Related PDB entries

IZ6

Summary

Name:	1-phenyl-3-(1-phenyl-1H-pyrazol-5-yl)-5,6-dihydropyridazin-4(1H)-one
Formula:	C19 H16 N4 O
Formal charge:	0
Formula weight:	316.357 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-phenyl-3-(1-phenyl-1H-pyrazol-5-yl)-5,6-dihydropyridazin-4(1H)-one
OpenEye OEToolkits	2.0.7	2-phenyl-6-(2-phenylpyrazol-3-yl)-3,4-dihydropyridazin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1CCN(N=C1c1ccnn1c1ccccc1)c1ccccc1
InChI	InChI	1.03	InChI=1S/C19H16N4O/c24-18-12-14-22(15-7-3-1-4-8-15)21-19(18)17-11-13-20-23(17)16-9-5-2-6-10-16/h1-11,13H,12,14H2
InChIKey	InChI	1.03	RHGVCYSETKIOMQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1CCN(N=C1c2ccnn2c3ccccc3)c4ccccc4
SMILES	CACTVS	3.385	O=C1CCN(N=C1c2ccnn2c3ccccc3)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)n2c(ccn2)C3=NN(CCC3=O)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)n2c(ccn2)C3=NN(CCC3=O)c4ccccc4

223532

数据于2024-08-07公开中

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