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(OCCCCN2CCCCC2)cc1)N(CC(F)(F)F)c1ccc(OC)cc1 |
InChI | InChI | 1.03 | InChI=1S/C36H41F3N2O6S/c1-45-29-17-11-27(12-18-29)41(24-36(37,38)39)48(43,44)32-23-31-33(25-7-13-28(42)14-8-25)34(35(32)47-31)26-9-15-30(16-10-26)46-22-6-5-21-40-19-3-2-4-20-40/h7-18,31-32,35,42H,2-6,19-24H2,1H3/t31-,32+,35+/m1/s1 |
InChIKey | InChI | 1.03 | BHYZLTYPLFWOQZ-RASJINCSSA-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(OCCCCN6CCCCC6)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(OCCCCN6CCCCC6)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)OCCCCN5CCCCC5)c6ccc(cc6)O |
SMILES | OpenEye OEToolkits | 2.0.7 | COc1ccc(cc1)N(CC(F)(F)F)S(=O)(=O)C2CC3C(=C(C2O3)c4ccc(cc4)OCCCCN5CCCCC5)c6ccc(cc6)O |