Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=S(=O)(c1sc2c(c1)C(NC)CC(C)S2(=O)=O)N |
SMILES_CANONICAL | CACTVS | 3.341 | CN[C@H]1C[C@H](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O |
SMILES | CACTVS | 3.341 | CN[CH]1C[CH](C)[S](=O)(=O)c2sc(cc12)[S](N)(=O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@H]1C[C@@H](c2cc(sc2S1(=O)=O)S(=O)(=O)N)NC |
SMILES | OpenEye OEToolkits | 1.5.0 | CC1CC(c2cc(sc2S1(=O)=O)S(=O)(=O)N)NC |
InChI | InChI | 1.03 | InChI=1S/C9H14N2O4S3/c1-5-3-7(11-2)6-4-8(18(10,14)15)16-9(6)17(5,12)13/h4-5,7,11H,3H2,1-2H3,(H2,10,14,15)/t5-,7-/m0/s1 |
InChIKey | InChI | 1.03 | PYXFWOIZPYXNRU-FSPLSTOPSA-N |