Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Brc1ncn(C)c1C1=CN(CCS1)c1ncnc2nc[NH]c12 |
InChI | InChI | 1.06 | InChI=1S/C13H12BrN7S/c1-20-7-19-11(14)10(20)8-4-21(2-3-22-8)13-9-12(16-5-15-9)17-6-18-13/h4-7H,2-3H2,1H3,(H,15,16,17,18) |
InChIKey | InChI | 1.06 | PKNMXSKJZWOKSJ-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cn1cnc(Br)c1C2=CN(CCS2)c3ncnc4nc[nH]c34 |
SMILES | CACTVS | 3.385 | Cn1cnc(Br)c1C2=CN(CCS2)c3ncnc4nc[nH]c34 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cn1cnc(c1C2=CN(CCS2)c3c4c(nc[nH]4)ncn3)Br |
SMILES | OpenEye OEToolkits | 2.0.7 | Cn1cnc(c1C2=CN(CCS2)c3c4c(nc[nH]4)ncn3)Br |