Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O2c5c(SC(c1ccc(O)cc1)C2c4ccc(OCCN3CCCCC3)cc4)cc(O)cc5 |
SMILES_CANONICAL | CACTVS | 3.341 | Oc1ccc(cc1)[C@H]2Sc3cc(O)ccc3O[C@H]2c4ccc(OCCN5CCCCC5)cc4 |
SMILES | CACTVS | 3.341 | Oc1ccc(cc1)[CH]2Sc3cc(O)ccc3O[CH]2c4ccc(OCCN5CCCCC5)cc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1[C@@H]2[C@@H](Oc3ccc(cc3S2)O)c4ccc(cc4)OCCN5CCCCC5)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1C2C(Oc3ccc(cc3S2)O)c4ccc(cc4)OCCN5CCCCC5)O |
InChI | InChI | 1.03 | InChI=1S/C27H29NO4S/c29-21-8-4-20(5-9-21)27-26(32-24-13-10-22(30)18-25(24)33-27)19-6-11-23(12-7-19)31-17-16-28-14-2-1-3-15-28/h4-13,18,26-27,29-30H,1-3,14-17H2/t26-,27+/m0/s1 |
InChIKey | InChI | 1.03 | TWZNCTCQAGRUGQ-RRPNLBNLSA-N |