Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C21H24N2O3S/c1-25-15-3-4-19-17(8-15)21(27-12-13-5-6-22-10-13)18-9-16(26-2)7-14(11-24)20(18)23-19/h3-4,7-9,13,22,24H,5-6,10-12H2,1-2H3/t13-/m0/s1 |
InChIKey | InChI | 1.03 | PBGPFWACZLCJFH-ZDUSSCGKSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc2nc3c(CO)cc(OC)cc3c(SC[C@H]4CCNC4)c2c1 |
SMILES | CACTVS | 3.385 | COc1ccc2nc3c(CO)cc(OC)cc3c(SC[CH]4CCNC4)c2c1 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc2c(c1)c(c3cc(cc(c3n2)CO)OC)SC[C@H]4CCNC4 |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc2c(c1)c(c3cc(cc(c3n2)CO)OC)SCC4CCNC4 |