Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | Cn1cc(c(C)n1)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C |
InChI | InChI | 1.06 | InChI=1S/C24H28N6O2S/c1-14(2)22(17-8-7-16-6-5-9-33(31,32)21(16)10-17)28-24-18-11-20(27-23(18)25-13-26-24)19-12-30(4)29-15(19)3/h7-8,10-14,22H,5-6,9H2,1-4H3,(H2,25,26,27,28)/t22-/m0/s1 |
InChIKey | InChI | 1.06 | VILWAZRPFRUPAE-QFIPXVFZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cn(C)nc3C)c4ccc5CCC[S](=O)(=O)c5c4 |
SMILES | CACTVS | 3.385 | CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cn(C)nc3C)c4ccc5CCC[S](=O)(=O)c5c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c(cn(n1)C)c2cc3c([nH]2)ncnc3N[C@H](c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c(cn(n1)C)c2cc3c([nH]2)ncnc3NC(c4ccc5c(c4)S(=O)(=O)CCC5)C(C)C |