Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S(=O)(N(C)C)c5ccc(c1c4n(nc1)CC(N(c3ccnc2nccc23)C4)C)cc5 |
InChI | InChI | 1.03 | InChI=1S/C22H24N6O2S/c1-15-13-28-21(14-27(15)20-9-11-24-22-18(20)8-10-23-22)19(12-25-28)16-4-6-17(7-5-16)31(29,30)26(2)3/h4-12,15H,13-14H2,1-3H3,(H,23,24)/t15-/m1/s1 |
InChIKey | InChI | 1.03 | UGAYOLUDSWRLMK-OAHLLOKOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@@H]1Cn2ncc(c2CN1c3ccnc4[nH]ccc34)c5ccc(cc5)[S](=O)(=O)N(C)C |
SMILES | CACTVS | 3.385 | C[CH]1Cn2ncc(c2CN1c3ccnc4[nH]ccc34)c5ccc(cc5)[S](=O)(=O)N(C)C |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H]1Cn2c(c(cn2)c3ccc(cc3)S(=O)(=O)N(C)C)CN1c4ccnc5c4cc[nH]5 |
SMILES | OpenEye OEToolkits | 1.9.2 | CC1Cn2c(c(cn2)c3ccc(cc3)S(=O)(=O)N(C)C)CN1c4ccnc5c4cc[nH]5 |