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Summary Geometry Related PDB entries

74Q

Summary

Name:	3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine
Formula:	C22 H19 N9
Formal charge:	0
Formula weight:	409.447 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	3-(benzotriazol-1-yl)-5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]pyrazin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H19N9/c1-30-21(22(11-12-22)14-7-3-2-4-8-14)26-19(28-30)16-13-24-18(23)20(25-16)31-17-10-6-5-9-15(17)27-29-31/h2-10,13H,11-12H2,1H3,(H2,23,24)
InChIKey	InChI	1.03	XOIZTLBSABIUDC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5nnc6ccccc56
SMILES	CACTVS	3.385	Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)n5nnc6ccccc56
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	Cn1c(nc(n1)c2cnc(c(n2)n3c4ccccc4nn3)N)C5(CC5)c6ccccc6
SMILES	OpenEye OEToolkits	2.0.5	Cn1c(nc(n1)c2cnc(c(n2)n3c4ccccc4nn3)N)C5(CC5)c6ccccc6

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