Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CC(C)C(Nc1ncnc2[NH]ccc21)c1ccc2CCCS(=O)(=O)c2c1 |
InChI | InChI | 1.06 | InChI=1S/C19H22N4O2S/c1-12(2)17(23-19-15-7-8-20-18(15)21-11-22-19)14-6-5-13-4-3-9-26(24,25)16(13)10-14/h5-8,10-12,17H,3-4,9H2,1-2H3,(H2,20,21,22,23)/t17-/m0/s1 |
InChIKey | InChI | 1.06 | WLJITGAGZLIWOY-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4c3 |
SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]ccc12)c3ccc4CCC[S](=O)(=O)c4c3 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc[nH]c4ncn3 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc[nH]c4ncn3 |