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Summary Geometry Related PDB entries

HAJ

Summary

Name:	5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro[1,2,4]triazolo[1,5-c]quinazolin-2-amine
Formula:	C17 H12 F N5 O2
Formal charge:	0
Formula weight:	337.308 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-(1,3-benzodioxol-5-ylmethyl)-10-fluoro[1,2,4]triazolo[1,5-c]quinazolin-2-amine
OpenEye OEToolkits	1.7.6	5-(1,3-benzodioxol-5-ylmethyl)-10-fluoranyl-[1,2,4]triazolo[1,5-c]quinazolin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc2nc(n3nc(nc3c12)N)Cc4ccc5OCOc5c4
InChI	InChI	1.03	InChI=1S/C17H12FN5O2/c18-10-2-1-3-11-15(10)16-21-17(19)22-23(16)14(20-11)7-9-4-5-12-13(6-9)25-8-24-12/h1-6H,7-8H2,(H2,19,22)
InChIKey	InChI	1.03	OWLAKERMHYDWTB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nn2c(Cc3ccc4OCOc4c3)nc5cccc(F)c5c2n1
SMILES	CACTVS	3.385	Nc1nn2c(Cc3ccc4OCOc4c3)nc5cccc(F)c5c2n1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1cc2c(c(c1)F)c3nc(nn3c(n2)Cc4ccc5c(c4)OCO5)N
SMILES	OpenEye OEToolkits	1.7.6	c1cc2c(c(c1)F)c3nc(nn3c(n2)Cc4ccc5c(c4)OCO5)N

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건을2024-07-10부터공개중

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