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Summary Geometry Related PDB entries

3K9

Summary

Name:	1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
Formula:	C23 H17 F N6 O2
Formal charge:	0
Formula weight:	428.418 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[2-fluoro-4-(1H-pyrazol-1-yl)phenyl]-5-methoxy-3-(1-phenyl-1H-pyrazol-5-yl)pyridazin-4(1H)-one
OpenEye OEToolkits	1.7.6	1-(2-fluoranyl-4-pyrazol-1-yl-phenyl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc2cc(n1nccc1)ccc2N5N=C(c4ccnn4c3ccccc3)C(=O)C(OC)=C5
InChI	InChI	1.03	InChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3
InChIKey	InChI	1.03	KVHRYLNQDWXAGI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc(cc4F)n5cccn5
SMILES	CACTVS	3.385	COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc(cc4F)n5cccn5
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc(cc4F)n5cccn5
SMILES	OpenEye OEToolkits	1.7.6	COC1=CN(N=C(C1=O)c2ccnn2c3ccccc3)c4ccc(cc4F)n5cccn5

246704

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