Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | N#Cc1cccc(c1)c3c2c(ncnc2nc3)N4CCOCC4 |
InChI | InChI | 1.03 | InChI=1S/C17H15N5O/c18-9-12-2-1-3-13(8-12)14-10-19-16-15(14)17(21-11-20-16)22-4-6-23-7-5-22/h1-3,8,10-11H,4-7H2,(H,19,20,21) |
InChIKey | InChI | 1.03 | BHTWDJBVZQBRKP-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | N#Cc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23 |
SMILES | CACTVS | 3.385 | N#Cc1cccc(c1)c2c[nH]c3ncnc(N4CCOCC4)c23 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOCC4)C#N |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(cc(c1)c2c[nH]c3c2c(ncn3)N4CCOCC4)C#N |