We identified the top 10 molecules with the most accurate predictions using Delaney dataset, each exhibiting an absolute residual value (the difference between predicted and experimental values) of less than 1%. Figure presents the molecular structures and physicochemical properties of these top-performing molecules. values between -0.1 and 3.5 (under the threshold of 5). Their total polar surface area (Mol_TPSA) is below 100, and they contain fewer than five hydrogen donors and ten hydrogen acceptors. Notably, these molecules possess fewer than six nitrogen or oxygen atoms and only one saturated carbon. As discussed previously, these properties align with Lipinski's Rule of Five , which suggests favorable drug-likeness. Key substructures include sp2 hybridized carbon, hydroxyl, carbonyl, amine groups, and conjugated halogen atoms as identified through molecular descriptors, consistent with findings by Tayyebi et al. . We highlighted the key molecular structure or functional groups with a red circle, and they may have a positive impact on predicting the best solubility.