Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | Ic4cccc(c2c(nc(c1ccc(S(=O)C)cc1)n2)c3ccncc3)c4 |
SMILES_CANONICAL | CACTVS | 3.341 | C[S@@](=O)c1ccc(cc1)c2[nH]c(c3cccc(I)c3)c(n2)c4ccncc4 |
SMILES | CACTVS | 3.341 | C[S](=O)c1ccc(cc1)c2[nH]c(c3cccc(I)c3)c(n2)c4ccncc4 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[S@@](=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c4)I |
SMILES | OpenEye OEToolkits | 1.5.0 | CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c4)I |
InChI | InChI | 1.03 | InChI=1S/C21H16IN3OS/c1-27(26)18-7-5-15(6-8-18)21-24-19(14-9-11-23-12-10-14)20(25-21)16-3-2-4-17(22)13-16/h2-13H,1H3,(H,24,25)/t27-/m1/s1 |
InChIKey | InChI | 1.03 | RXDZANYWRNIAOR-HHHXNRCGSA-N |