Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | OC3CN(Cc1cnc2c1ncnc2N)CC3CSc4cnccn4 |
InChI | InChI | 1.03 | InChI=1S/C16H19N7OS/c17-16-15-14(21-9-22-16)10(3-20-15)5-23-6-11(12(24)7-23)8-25-13-4-18-1-2-19-13/h1-4,9,11-12,20,24H,5-8H2,(H2,17,21,22)/t11-,12+/m1/s1 |
InChIKey | InChI | 1.03 | UMOBRIXOOIFSTP-NEPJUHHUSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Nc1ncnc2c(CN3C[C@H](O)[C@@H](CSc4cnccn4)C3)c[nH]c12 |
SMILES | CACTVS | 3.385 | Nc1ncnc2c(CN3C[CH](O)[CH](CSc4cnccn4)C3)c[nH]c12 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | c1cnc(cn1)SC[C@H]2CN(C[C@@H]2O)Cc3c[nH]c4c3ncnc4N |
SMILES | OpenEye OEToolkits | 1.9.2 | c1cnc(cn1)SCC2CN(CC2O)Cc3c[nH]c4c3ncnc4N |