| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Ic2c1c(cccc1OCC(O)CNC(C)(C)C)nc2C#N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(C)NC[C@H](O)COc1cccc2[nH]c(C#N)c(I)c12 |
| SMILES | CACTVS | 3.370 | CC(C)(C)NC[CH](O)COc1cccc2[nH]c(C#N)c(I)c12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)(C)NC[C@@H](COc1cccc2c1c(c([nH]2)C#N)I)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)(C)NCC(COc1cccc2c1c(c([nH]2)C#N)I)O |
| InChI | InChI | 1.03 | InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | JBLUMBNIBNHRSO-JTQLQIEISA-N |
