Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Brc1cccc(c1)Cc3nn(c2ncnc(c23)N)C(C)(C)C |
SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)n1nc(Cc2cccc(Br)c2)c3c(N)ncnc13 |
SMILES | CACTVS | 3.370 | CC(C)(C)n1nc(Cc2cccc(Br)c2)c3c(N)ncnc13 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Br)c(ncn2)N |
SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Br)c(ncn2)N |
InChI | InChI | 1.03 | InChI=1S/C16H18BrN5/c1-16(2,3)22-15-13(14(18)19-9-20-15)12(21-22)8-10-5-4-6-11(17)7-10/h4-7,9H,8H2,1-3H3,(H2,18,19,20) |
InChIKey | InChI | 1.03 | FTICVONBLRGQJW-UHFFFAOYSA-N |