Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c5(c4ccn3c(c(c2nc(N1CC(O)C1)cc(C(NCC(C)N(CC)CC)=O)c2)cn3)n4)cccs5 |
InChI | InChI | 1.03 | InChI=1S/C26H31N7O2S/c1-4-31(5-2)17(3)13-27-26(35)18-11-22(29-24(12-18)32-15-19(34)16-32)20-14-28-33-9-8-21(30-25(20)33)23-7-6-10-36-23/h6-12,14,17,19,34H,4-5,13,15-16H2,1-3H3,(H,27,35)/t17-/m0/s1 |
InChIKey | InChI | 1.03 | OFBABNCAYHDFSH-KRWDZBQOSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC(O)C5 |
SMILES | CACTVS | 3.385 | CCN(CC)[CH](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sccc4)N5CC(O)C5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CCN(CC)[C@@H](C)CNC(=O)c1cc(nc(c1)N2CC(C2)O)c3cnn4c3nc(cc4)c5cccs5 |
SMILES | OpenEye OEToolkits | 2.0.6 | CCN(CC)C(C)CNC(=O)c1cc(nc(c1)N2CC(C2)O)c3cnn4c3nc(cc4)c5cccs5 |