Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1cc(cnc1)CN(Cc3nc(C2(O)CCNCC2)cs3)C |
InChI | InChI | 1.03 | InChI=1S/C16H22N4OS/c1-20(10-13-3-2-6-18-9-13)11-15-19-14(12-22-15)16(21)4-7-17-8-5-16/h2-3,6,9,12,17,21H,4-5,7-8,10-11H2,1H3 |
InChIKey | InChI | 1.03 | QKMHFIHZICPGSU-UHFFFAOYSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CN(Cc1cccnc1)Cc2scc(n2)C3(O)CCNCC3 |
SMILES | CACTVS | 3.385 | CN(Cc1cccnc1)Cc2scc(n2)C3(O)CCNCC3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN(Cc1cccnc1)Cc2nc(cs2)C3(CCNCC3)O |
SMILES | OpenEye OEToolkits | 2.0.6 | CN(Cc1cccnc1)Cc2nc(cs2)C3(CCNCC3)O |