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Summary Geometry Related PDB entries

TV2

Summary

Name:	5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine
Formula:	C17 H13 N5 O2
Formal charge:	0
Formula weight:	319.317 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(1,3-benzodioxol-5-ylmethyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine
OpenEye OEToolkits	1.7.6	5-(1,3-benzodioxol-5-ylmethyl)-[1,2,4]triazolo[1,5-c]quinazolin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O1c2ccc(cc2OC1)Cc5nc3ccccc3c4nc(nn45)N
InChI	InChI	1.03	InChI=1S/C17H13N5O2/c18-17-20-16-11-3-1-2-4-12(11)19-15(22(16)21-17)8-10-5-6-13-14(7-10)24-9-23-13/h1-7H,8-9H2,(H2,18,21)
InChIKey	InChI	1.03	GPDFQUXFCMBYJK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nn2c(Cc3ccc4OCOc4c3)nc5ccccc5c2n1
SMILES	CACTVS	3.385	Nc1nn2c(Cc3ccc4OCOc4c3)nc5ccccc5c2n1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c3nc(nn3c(n2)Cc4ccc5c(c4)OCO5)N
SMILES	OpenEye OEToolkits	1.7.6	c1ccc2c(c1)c3nc(nn3c(n2)Cc4ccc5c(c4)OCO5)N

223532

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