Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(NC)c4ccccc4Sc2ccc3c(\C=C\c1ncccc1)nnc3c2 |
InChI | InChI | 1.03 | InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10-11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26)/b12-9+ |
InChIKey | InChI | 1.03 | RITAVMQDGBJQJZ-FMIVXFBMSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3c2)\C=C\c4ccccn4 |
SMILES | CACTVS | 3.370 | CNC(=O)c1ccccc1Sc2ccc3c([nH]nc3c2)C=Cc4ccccn4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CNC(=O)c1ccccc1Sc2ccc3c(c2)n[nH]c3/C=C/c4ccccn4 |
SMILES | OpenEye OEToolkits | 1.7.6 | CNC(=O)c1ccccc1Sc2ccc3c(c2)n[nH]c3C=Cc4ccccn4 |