ChemSpider is a freely available collection of compound data from across the web, which aggregates chemical structures and their associated information into a single searchable repository entry. These
Representation of synthesis sequences in a network form provides an effective method for the comparison of multiple reaction schemes and an opportunity to emphasize features such as reaction scale tha
Chemical compound data from PubChem database. IUPAC Name: 1-butyl-3,5-dimethylbenzene. Molecular Formula: C12H18. Molecular Weight: 162.27. This dataset contains...
Topology annotations for the current PubChem CID-SMILES snapshot. The Parquet artifact stores one row per PubChem CID with connected-component counts, exact diameters for connected molecules, triangle