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Datasets
Chemistry and Chemical & Biological Engineering Datasets
Chemical structure and related data repositories. Be sure to check the individual resources for their data reuse policies and licensing terms before using the data in your research.
- PubChemPubChem Substance, Compound, and BioAssay Data. There are over 300 million substances, 100 million compound, and almost 300 million bioactivites. Data is available in SDF, CSV, and more.
- ChEMBLChEMBL data focused on small molecules and related bioactivity data. There are over 2 million compound records, 1 million assays, and 11,000 targets. Data is available as SDF, SQL, and more.
- ChEBIChEBI is a dictionary of small chemical compound molecular entities. SDF and ontology files are available for download.
- GDB DatabasesLargest collection of virtual molecules.
- EPA CompToxA variety of chemical data related to properties, toxicology, environment, and more is available.
- ZINC 15 DatabaseZINC15 is a database of commercially available compounds.
- Crystallography Open DatabaseOver 350,000 crystal structure files of organic, inorganic, and metal organic compounds.