We studied the association of two guest molecules (Figure ), trans-4-methylcyclohexanol (henceforth methylcyclohexanol) and R-rimantadine hydrochloride (henceforth rimantidine), with nine different hosts. Rimantadine was purchased from Enamine (Monmouth, NJ) and methylcyclohexanol was purchased from TCI Chemicals (Portland, OR). Both guests were used as received, without further purification. The nine host molecules are listed in Table and illustrated in Figure ; machine-readable representations are provided in the SI. Unmodified β-CD was purchased from Sigma-Aldrich Company (St. Louis, MO) and all host molecules other than β-CD were synthesized as previously detailed . Their purities, assessed with LC-MS and NMR, were found to be ≥ 95%. The buffer components deuterium oxide, mono-sodium phosphate and di-sodium phosphate were purchased from Sigma-Aldrich Company (St. Louis, MO) and also were used as purchased.