Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | OCc4nc(c3cc(Nc2ncnc1c2cc(OCC)c(OCC)c1)ccc3)cs4 |
SMILES_CANONICAL | CACTVS | 3.341 | CCOc1cc2ncnc(Nc3cccc(c3)c4csc(CO)n4)c2cc1OCC |
SMILES | CACTVS | 3.341 | CCOc1cc2ncnc(Nc3cccc(c3)c4csc(CO)n4)c2cc1OCC |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOc1cc2c(cc1OCC)ncnc2Nc3cccc(c3)c4csc(n4)CO |
SMILES | OpenEye OEToolkits | 1.5.0 | CCOc1cc2c(cc1OCC)ncnc2Nc3cccc(c3)c4csc(n4)CO |
InChI | InChI | 1.03 | InChI=1S/C22H22N4O3S/c1-3-28-19-9-16-17(10-20(19)29-4-2)23-13-24-22(16)25-15-7-5-6-14(8-15)18-12-30-21(11-27)26-18/h5-10,12-13,27H,3-4,11H2,1-2H3,(H,23,24,25) |
InChIKey | InChI | 1.03 | ZJESXGUODSBHSK-UHFFFAOYSA-N |