Molecule datasets
Free, downloadable molecule datasets for docking and virtual screening, with structures, identifiers, and source links in CSV, JSON, and SDF.
Each set is compiled from public databases such as PubChem, ChEMBL, and ChEBI, and every row links back to its source record. Browse a table online, download it with license and citation details, or send the molecules straight into a docking, property, or screening tool.
Research-ready datasets
Drug-like and biological molecule sets, plus docking benchmarks, for virtual screening, redocking, and property work.
2,104 molecules
Approved drugs
2,104 approved small-molecule drugs from ChEMBL with SMILES, PubChem CIDs, drug-likeness descriptors, mechanisms, ATC classes, and an FDA status checked against Drugs@FDA. Download as CSV, JSON, or a docking-ready 3D SDF.
CSV, JSON, SDF · CC BY-SA 3.0 · Updated
184 molecules
Biological molecules
A curated list of small biological molecules, metabolites, cofactors, amino acids, nucleobases, lipids, and related structures.
CSV, JSON · CC BY 4.0 · Updated
428 complexes
PoseBusters Benchmark set
Index of the 428 recent protein-ligand crystal structures in the PoseBusters docking benchmark, with the 308-complex subset flagged, ligand SMILES, and RCSB links.
CSV, JSON · CC BY 4.0 · Updated
85 complexes
Astex Diverse Set
Index of the 85 protein-ligand complexes in the Astex Diverse Set, the classic redocking benchmark, with ligand SMILES, resolution, and RCSB links.
CSV, JSON · CC BY 4.0 · Updated
Chemistry reference lists
General chemistry lists for teaching, quick lookups, and worked examples.
163 molecules
Organic compounds
A practical list of common and important organic compounds grouped by functional class, with structures and source identifiers.
CSV, JSON · CC BY-SA 3.0 · Updated
101 molecules
Common molecules
Everyday molecules and compounds from air, food, household products, fuels, and industry, each with a category that explains where you meet it.
CSV, JSON · CC BY 4.0 · Updated
136 molecules
Polar and nonpolar molecules
Polar and nonpolar molecules with a specific reason for each classification, the molecular geometry, and experimental dipole moments where available.
CSV, JSON · CC BY 4.0 · Updated
160 molecules
Alkane isomers
Every constitutional isomer of the alkanes from methane (CH4) to decane (C10H22), 150 structures in total, plus the straight-chain alkanes up to C20.
CSV, JSON · CC BY 4.0 · Updated
43 molecules
Diatomic and monatomic elements
A reference list of true diatomic molecules (the seven elemental diatomics, heteronuclear and interhalogen molecules, and reactive gas-phase species) and the monatomic noble gases, with formulas and PubChem identifiers.
CSV, JSON · CC BY 4.0 · Updated