Datasets

Curated, source-backed molecule datasets for docking, screening, and property workflows. Browse online, then download any set as CSV or JSON.

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164 molecules

Small-molecule drugs

A curated list of widely known small-molecule drugs with structures, identifiers, and clinical-source cross references.

185 molecules

Biological molecules

A curated list of small biological molecules, metabolites, cofactors, amino acids, nucleobases, lipids, and related structures.

171 molecules

Organic compounds

A practical list of common and important organic compounds grouped by functional class, with structures and source identifiers.

212 molecules

Common molecules

A practical list of everyday, atmospheric, laboratory, industrial, and biological molecules with reusable identifiers.

138 molecules

Polar and nonpolar molecules

A source-backed list of polar molecules, nonpolar molecules, and common polar bond examples with transparent classification notes.

111 molecules

Alkane isomers

A focused list of alkane structural isomers with formulas, names, SMILES, and source identifiers.

45 molecules

Diatomic and monatomic elements

A curated reference list of common elemental diatomic molecules and monatomic noble gases with formulas, categories, and source identifiers.