The Molport In-Stock Building Blocks Database contains SMILES strings and Molport IDs for over 1.1 million building blocks that are currently available for purchase. These compounds represent a diverse collection of reagents and intermediates designed to support medicinal chemistry, drug discovery, and custom synthesis workflows.
SMILES – The molecular structure in SMILES notation.
SMILES_CANONICAL –… See the full description on the dataset page:
https://huggingface.co/datasets/molport/In-stock-Building-Block-Database.
