NCBI PubChem

NCBI open base 116M+ molecules.

Definition

PubChem exposes Compound ID (CID), Substance ID (SID), AID (Bioassay), Gene IDs, Protein IDs. REST API and PUG (Power User Gateway). SMILES, InChI, InChIKey, 2D/3D structure, computed properties, bioactivity data. Referenced by EMA, FDA, and IDMP ISO 11238 as primary chemical structure source.

Origin

PubChem created 2004 by NCBI / NIH / NLM ; OpenScience baseline since.

Example in context

Paracetamol CID 1983 in PubChem exposes SMILES, InChI, 75 commercial suppliers, 4500 linked bioassays.

Related terms

• IDMP ISO 11238 — substances reference.