PubChem Databases

Contains primary data NCBI obtains from the various public depositories. The PubChem Substance database contains approximately 13 million records as of October 2006, provided by various sources, DTP/NCI, NIAID, ChemIDplus, NIST, NIST webbook, MOLI/NCI, ChemBank, MMDB, KEGG, and more. Substance information includes chemical structures, synonyms, registration IDs, descriptions, related urls, and database cross-reference links to PubMed, protein 3D structures, and biological screening results.

A database made by NCBI and derived from PCSubstance. It is a non-redundant view of the chemically validated substances in PubChem Substance. There is one PubChem Compound record for each unique substance, and for each unique substance component. There can be multiple PubChem Substance records associated with one PubChem Compound record. PubChem Compound contains all standardized structures, mixture components, and precalculated structure neighboring links. Compound information includes structure, compound property information (molecular weight, formula, xLogP, count of the rotatable bonds, H bond donor, H bond acceptor, etc.), and structure description (SMILES, IUPAC name, INCHI).

PubChem BioAssay - The assay database consists of deposited bioactivity data and descriptions of bioactivity assays used for screening of the chemical substances contained in PubChem Substance, including descriptions of the conditions and the readouts (bioactivity levels) specific to the screening procedure. The assay database includes DTP/NCI's 710 million lines of in vitro and in vivo data covering from cancer, HIV, to many other fields.