種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | O=S(=O)(C1CC2OC1C(=C2c1ccc(O)cc1)c1ccc(O)cc1)N(CC(F)(F)F)c1ccc(OCCCN2CCCCC2)cc1 |
InChI | InChI | 1.03 | InChI=1S/C34H37F3N2O6S/c35-34(36,37)22-39(25-9-15-28(16-10-25)44-20-4-19-38-17-2-1-3-18-38)46(42,43)30-21-29-31(23-5-11-26(40)12-6-23)32(33(30)45-29)24-7-13-27(41)14-8-24/h5-16,29-30,33,40-41H,1-4,17-22H2/t29-,30+,33+/m0/s1 |
InChIKey | InChI | 1.03 | JOYBDOPCMKMEKG-AARCXHMLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Oc1ccc(cc1)C2=C([C@@H]3O[C@H]2C[C@H]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCCCN5CCCCC5)cc4)c6ccc(O)cc6 |
SMILES | CACTVS | 3.385 | Oc1ccc(cc1)C2=C([CH]3O[CH]2C[CH]3[S](=O)(=O)N(CC(F)(F)F)c4ccc(OCCCN5CCCCC5)cc4)c6ccc(O)cc6 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2=C([C@H]3[C@@H](C[C@@H]2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)OCCCN5CCCCC5)c6ccc(cc6)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C2=C(C3C(CC2O3)S(=O)(=O)N(CC(F)(F)F)c4ccc(cc4)OCCCN5CCCCC5)c6ccc(cc6)O)O |