Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1cc(cc(c1C(O)=O)F)Oc2cc3c(cc2OC)CCNC3(C)CC(Nc4nccs4)=O |
InChI | InChI | 1.03 | InChI=1S/C23H22FN3O5S/c1-23(12-20(28)27-22-25-7-8-33-22)16-11-19(18(31-2)9-13(16)5-6-26-23)32-14-3-4-15(21(29)30)17(24)10-14/h3-4,7-11,26H,5-6,12H2,1-2H3,(H,29,30)(H,25,27,28)/t23-/m1/s1 |
InChIKey | InChI | 1.03 | PZYUALDJGJBZEM-HSZRJFAPSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(C(O)=O)c(F)c4 |
SMILES | CACTVS | 3.385 | COc1cc2CCN[C](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(C(O)=O)c(F)c4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]1(c2cc(c(cc2CCN1)OC)Oc3ccc(c(c3)F)C(=O)O)CC(=O)Nc4nccs4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1(c2cc(c(cc2CCN1)OC)Oc3ccc(c(c3)F)C(=O)O)CC(=O)Nc4nccs4 |