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Summary Geometry Related PDB entries

74O

Summary

Name:	5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1~{H}-pyrazol-4-yl)pyrazin-2-amine
Formula:	C19 H18 N8
Formal charge:	0
Formula weight:	358.4 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	5-[1-methyl-5-(1-phenylcyclopropyl)-1,2,4-triazol-3-yl]-3-(1~{H}-pyrazol-4-yl)pyrazin-2-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H18N8/c1-27-18(19(7-8-19)13-5-3-2-4-6-13)25-17(26-27)14-11-21-16(20)15(24-14)12-9-22-23-10-12/h2-6,9-11H,7-8H2,1H3,(H2,20,21)(H,22,23)
InChIKey	InChI	1.03	RJOTUMAUCUPABW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5c[nH]nc5
SMILES	CACTVS	3.385	Cn1nc(nc1C2(CC2)c3ccccc3)c4cnc(N)c(n4)c5c[nH]nc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	Cn1c(nc(n1)c2cnc(c(n2)c3c[nH]nc3)N)C4(CC4)c5ccccc5
SMILES	OpenEye OEToolkits	2.0.5	Cn1c(nc(n1)c2cnc(c(n2)c3c[nH]nc3)N)C4(CC4)c5ccccc5

222926

건을2024-07-24부터공개중

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