Chemical substance data from PubChem database. This dataset contains comprehensive chemical information including structural data, physical properties, and biological...
Chemical compound data from PubChem database. IUPAC Name: 2-methyl-4-methylideneheptane. Molecular Formula: C9H18. Molecular Weight: 126.24. This dataset contains...
Six data sets from ChEMBL (version 20) are provided with their ChEMBLID, SMILES (in SMILES.zip) and descriptor values (Properties.zip). Additionally, the coordinates of compounds and property axes dis
