Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C21H22Cl2N2O4S3/c1-2-3-4-5-6-17(20(26)27)30-21-24-16-9-8-14(12-18(16)31-21)25-32(28,29)19-10-7-13(22)11-15(19)23/h7-12,17,25H,2-6H2,1H3,(H,26,27)/t17-/m1/s1 |
InChIKey | InChI | 1.03 | GTNKAJJMCCFDIU-QGZVFWFLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CCCCCC[C@@H](Sc1sc2cc(N[S](=O)(=O)c3ccc(Cl)cc3Cl)ccc2n1)C(O)=O |
SMILES | CACTVS | 3.385 | CCCCCC[CH](Sc1sc2cc(N[S](=O)(=O)c3ccc(Cl)cc3Cl)ccc2n1)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCCCCC[C@H](C(=O)O)Sc1nc2ccc(cc2s1)NS(=O)(=O)c3ccc(cc3Cl)Cl |
SMILES | OpenEye OEToolkits | 2.0.7 | CCCCCCC(C(=O)O)Sc1nc2ccc(cc2s1)NS(=O)(=O)c3ccc(cc3Cl)Cl |