Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=S(=O)(c1sc3c(c1)C(NC)CN(c2cccc(OC)c2)S3(=O)=O)N |
SMILES_CANONICAL | CACTVS | 3.341 | CN[C@@H]1CN(c2cccc(OC)c2)[S](=O)(=O)c3sc(cc13)[S](N)(=O)=O |
SMILES | CACTVS | 3.341 | CN[CH]1CN(c2cccc(OC)c2)[S](=O)(=O)c3sc(cc13)[S](N)(=O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CN[C@@H]1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)c3cccc(c3)OC |
SMILES | OpenEye OEToolkits | 1.5.0 | CNC1CN(S(=O)(=O)c2c1cc(s2)S(=O)(=O)N)c3cccc(c3)OC |
InChI | InChI | 1.03 | InChI=1S/C14H17N3O5S3/c1-16-12-8-17(9-4-3-5-10(6-9)22-2)25(20,21)14-11(12)7-13(23-14)24(15,18)19/h3-7,12,16H,8H2,1-2H3,(H2,15,18,19)/t12-/m1/s1 |
InChIKey | InChI | 1.03 | RMOXCYSVWCHXII-GFCCVEGCSA-N |