Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(OCCCN2CCCCC2)cc1)N(CC(F)(F)F)c1ccc(OC)cc1 |
InChI | InChI | 1.03 | InChI=1S/C35H39F3N2O6S/c1-44-28-16-10-26(11-17-28)40(23-35(36,37)38)47(42,43)31-22-30-32(24-6-12-27(41)13-7-24)33(34(31)46-30)25-8-14-29(15-9-25)45-21-5-20-39-18-3-2-4-19-39/h6-17,30-31,34,41H,2-5,18-23H2,1H3/t30-,31+,34+/m0/s1 |
InChIKey | InChI | 1.03 | XSGCNDCZUDNZNQ-BEJSXWRTSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | COc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[C@@H]2C[C@@H]3O[C@H]2C(=C3c4ccc(O)cc4)c5ccc(OCCCN6CCCCC6)cc5 |
SMILES | CACTVS | 3.385 | COc1ccc(cc1)N(CC(F)(F)F)[S](=O)(=O)[CH]2C[CH]3O[CH]2C(=C3c4ccc(O)cc4)c5ccc(OCCCN6CCCCC6)cc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)[C@@H]2C[C@H]3C(=C([C@@H]2O3)c4ccc(cc4)OCCCN5CCCCC5)c6ccc(cc6)O |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCCN5CCCCC5)c6ccc(cc6)O |