種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | Fc1cc2CN3CCN(C(=O)CC4CC4)C(CCCCCS(=O)(=O)Nc(c1)c2C)C3 |
InChI | InChI | 1.06 | InChI=1S/C22H32FN3O3S/c1-16-18-12-19(23)13-21(16)24-30(28,29)10-4-2-3-5-20-15-25(14-18)8-9-26(20)22(27)11-17-6-7-17/h12-13,17,20,24H,2-11,14-15H2,1H3/t20-/m0/s1 |
InChIKey | InChI | 1.06 | BECGOHMCBYNLSS-FQEVSTJZSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | Cc1c2C[N@@]3CCN([C@@H](CCCCC[S](=O)(=O)Nc1cc(F)c2)C3)C(=O)CC4CC4 |
SMILES | CACTVS | 3.385 | Cc1c2C[N]3CCN([CH](CCCCC[S](=O)(=O)Nc1cc(F)c2)C3)C(=O)CC4CC4 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | Cc1c2cc(cc1NS(=O)(=O)CCCCC[C@H]3C[N@](C2)CCN3C(=O)CC4CC4)F |
SMILES | OpenEye OEToolkits | 2.0.7 | Cc1c2cc(cc1NS(=O)(=O)CCCCCC3CN(C2)CCN3C(=O)CC4CC4)F |