Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | CS(=O)(=O)c1cc(cc(Br)c1)NCc1cc(CN2CC(O)C(O)C(O)C2CO)ccc1 |
InChI | InChI | 1.06 | InChI=1S/C21H27BrN2O6S/c1-31(29,30)17-7-15(22)6-16(8-17)23-9-13-3-2-4-14(5-13)10-24-11-19(26)21(28)20(27)18(24)12-25/h2-8,18-21,23,25-28H,9-12H2,1H3/t18-,19+,20-,21-/m1/s1 |
InChIKey | InChI | 1.06 | MEVZWRPYGMTMRS-PLACYPQZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[S](=O)(=O)c1cc(Br)cc(NCc2cccc(CN3C[C@H](O)[C@@H](O)[C@H](O)[C@H]3CO)c2)c1 |
SMILES | CACTVS | 3.385 | C[S](=O)(=O)c1cc(Br)cc(NCc2cccc(CN3C[CH](O)[CH](O)[CH](O)[CH]3CO)c2)c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)c1cc(cc(c1)Br)NCc2cccc(c2)CN3C[C@@H]([C@H]([C@@H]([C@H]3CO)O)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CS(=O)(=O)c1cc(cc(c1)Br)NCc2cccc(c2)CN3CC(C(C(C3CO)O)O)O |