TABLE 4.
An exemplar compound file of nine compounds containing all compound InChI keys. Codes are arbitrarily generated for the compounds. The SMILES header is present but has no entries beneath it; this will not impede the progression of the workflow as only InChI keys are required for automated data collection.
| Code | Compound | InChIkey | SMILES |
|---|---|---|---|
| A1 | Fluvastatin | FJLGEFLZQAZZCD-MCBHFWOFSA-N | |
| A2 | Midazolam | DDLIGBOFAVUZHB-UHFFFAOYSA-N | |
| A3 | Colchicine | IAKHMKGGTNLKSZ-INIZCTEOSA-N | |
| A4 | Butoxyacetic Acid | AJQOASGWDCBKCJ-UHFFFAOYSA-N | |
| A5 | Dibutyl Phthalate | DOIRQSBPFJWKBE-UHFFFAOYSA-N | |
| A6 | Lidocane | NNJVILVZKWQKPM-UHFFFAOYSA-N | |
| A7 | Atrovastatin | XUKUURHRXDUEBC-KAYWLYCHSA-N | |
| A8 | Bisphenol A | IISBACLAFKSPIT-UHFFFAOYSA-N | |
| A9 | Bisphenol F | PXKLMJQFEQBVLD-UHFFFAOYSA-N |