Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C1C=C(C=CN1C)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C |
InChI | InChI | 1.06 | InChI=1S/C25H27N5O3S/c1-15(2)23(18-7-6-16-5-4-10-34(32,33)21(16)11-18)29-25-19-13-20(28-24(19)26-14-27-25)17-8-9-30(3)22(31)12-17/h6-9,11-15,23H,4-5,10H2,1-3H3,(H2,26,27,28,29)/t23-/m1/s1 |
InChIKey | InChI | 1.06 | BRVOBKORRXYCQP-HSZRJFAPSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C3=CC(=O)N(C)C=C3)c4ccc5CCC[S](=O)(=O)c5c4 |
SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]c(cc12)C3=CC(=O)N(C)C=C3)c4ccc5CCC[S](=O)(=O)c5c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C5=CC(=O)N(C=C5)C |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C5=CC(=O)N(C=C5)C |