Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(OCC)NCc3ccc(n1c(nnc1S)c2cc(c(O)cc2O)C(C)C)cc3 |
SMILES_CANONICAL | CACTVS | 3.341 | CCOC(=O)NCc1ccc(cc1)n2c(S)nnc2c3cc(C(C)C)c(O)cc3O |
SMILES | CACTVS | 3.341 | CCOC(=O)NCc1ccc(cc1)n2c(S)nnc2c3cc(C(C)C)c(O)cc3O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCOC(=O)NCc1ccc(cc1)n2c(nnc2S)c3cc(c(cc3O)O)C(C)C |
SMILES | OpenEye OEToolkits | 1.5.0 | CCOC(=O)NCc1ccc(cc1)n2c(nnc2S)c3cc(c(cc3O)O)C(C)C |
InChI | InChI | 1.03 | InChI=1S/C21H24N4O4S/c1-4-29-21(28)22-11-13-5-7-14(8-6-13)25-19(23-24-20(25)30)16-9-15(12(2)3)17(26)10-18(16)27/h5-10,12,26-27H,4,11H2,1-3H3,(H,22,28)(H,24,30) |
InChIKey | InChI | 1.03 | VVLULBZUIUWMQM-UHFFFAOYSA-N |