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Summary Geometry Related PDB entries

N98

Summary

Name:	methyl 5-(1,3-benzodioxol-5-yl)-2-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxylate
Formula:	C21 H15 N3 O4
Formal charge:	0
Formula weight:	373.362 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	methyl 5-(1,3-benzodioxol-5-yl)-2-phenyl-pyrazolo[1,5-a]pyrimidine-7-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C21H15N3O4/c1-26-21(25)17-10-15(14-7-8-18-19(9-14)28-12-27-18)22-20-11-16(23-24(17)20)13-5-3-2-4-6-13/h2-11H,12H2,1H3
InChIKey	InChI	1.03	DCSWTUKGGUNNLU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1cc(nc2cc(nn12)c3ccccc3)c4ccc5OCOc5c4
SMILES	CACTVS	3.385	COC(=O)c1cc(nc2cc(nn12)c3ccccc3)c4ccc5OCOc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)c1cc(nc2n1nc(c2)c3ccccc3)c4ccc5c(c4)OCO5
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)c1cc(nc2n1nc(c2)c3ccccc3)c4ccc5c(c4)OCO5

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