種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | C1(CNC(CN1S(c2ccccc2)(=O)=O)C)CCc3c(F)cccc3NC(=O)CC(c4ccc(cc4)F)c5ccc(cc5)F |
InChI | InChI | 1.03 | InChI=1S/C34H34F3N3O3S/c1-23-22-40(44(42,43)29-6-3-2-4-7-29)28(21-38-23)18-19-30-32(37)8-5-9-33(30)39-34(41)20-31(24-10-14-26(35)15-11-24)25-12-16-27(36)17-13-25/h2-17,23,28,31,38H,18-22H2,1H3,(H,39,41)/t23-,28-/m0/s1 |
InChIKey | InChI | 1.03 | WYXLVNGAPMCPRL-FIPFOOKPSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]1CN([C@@H](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](=O)(=O)c5ccccc5 |
SMILES | CACTVS | 3.385 | C[CH]1CN([CH](CCc2c(F)cccc2NC(=O)CC(c3ccc(F)cc3)c4ccc(F)cc4)CN1)[S](=O)(=O)c5ccccc5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@H]1CN([C@H](CN1)CCc2c(cccc2F)NC(=O)CC(c3ccc(cc3)F)c4ccc(cc4)F)S(=O)(=O)c5ccccc5 |
SMILES | OpenEye OEToolkits | 2.0.6 | CC1CN(C(CN1)CCc2c(cccc2F)NC(=O)CC(c3ccc(cc3)F)c4ccc(cc4)F)S(=O)(=O)c5ccccc5 |