The dataset is in SD file format (.sdf) and contains connection tables for nearly 50,000 chemical substances, along with related metadata such as CAS Registry Number® and physical properties for each substance.
|CAS Registry Number®||Assigned to a substance when it enters the CAS REGISTRY database.|
|Molecular Weight||Experimental and predicted. Calculated by ACD software.|
|Melting Point||°C. Contains both experimental and predicted values, with a preference for experimental.|
|Boiling Point||°C. Contains both experimental and predicted values, with a preference for experimental.|
|pKa||-log10Ka. Predicted, including most acidic temperature.|