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Summary Geometry Related PDB entries

2YK

Summary

Name:	6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine
Formula:	C17 H16 N6 O2 S
Formal charge:	0
Formula weight:	368.413 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[(2,5-dimethoxyphenyl)sulfanyl]-3-(1-methyl-1H-pyrazol-4-yl)[1,2,4]triazolo[4,3-b]pyridazine
OpenEye OEToolkits	1.7.6	6-(2,5-dimethoxyphenyl)sulfanyl-3-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1nc3ccc(nn3c1c2cn(nc2)C)Sc4cc(OC)ccc4OC
InChI	InChI	1.03	InChI=1S/C17H16N6O2S/c1-22-10-11(9-18-22)17-20-19-15-6-7-16(21-23(15)17)26-14-8-12(24-2)4-5-13(14)25-3/h4-10H,1-3H3
InChIKey	InChI	1.03	RAHGVIZTQAHVRX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(OC)c(Sc2ccc3nnc(n3n2)c4cnn(C)c4)c1
SMILES	CACTVS	3.385	COc1ccc(OC)c(Sc2ccc3nnc(n3n2)c4cnn(C)c4)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cn1cc(cn1)c2nnc3n2nc(cc3)Sc4cc(ccc4OC)OC
SMILES	OpenEye OEToolkits	1.7.6	Cn1cc(cn1)c2nnc3n2nc(cc3)Sc4cc(ccc4OC)OC

223532

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