Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | c1c3c(cc(OC)c1Oc2ccc(C(O)=O)cc2)CCNC3(C)CC(Nc4nccs4)=O |
InChI | InChI | 1.03 | InChI=1S/C23H23N3O5S/c1-23(13-20(27)26-22-24-9-10-32-22)17-12-19(18(30-2)11-15(17)7-8-25-23)31-16-5-3-14(4-6-16)21(28)29/h3-6,9-12,25H,7-8,13H2,1-2H3,(H,28,29)(H,24,26,27)/t23-/m1/s1 |
InChIKey | InChI | 1.03 | CPPVZZXHKAJGRZ-HSZRJFAPSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1cc2CCN[C@](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(cc4)C(O)=O |
SMILES | CACTVS | 3.385 | COc1cc2CCN[C](C)(CC(=O)Nc3sccn3)c2cc1Oc4ccc(cc4)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@]1(c2cc(c(cc2CCN1)OC)Oc3ccc(cc3)C(=O)O)CC(=O)Nc4nccs4 |
SMILES | OpenEye OEToolkits | 2.0.7 | CC1(c2cc(c(cc2CCN1)OC)Oc3ccc(cc3)C(=O)O)CC(=O)Nc4nccs4 |