PubChem是一個開放訪問資料庫，其中的大多數數據均可下載。如果許可協議阻止我們的數據提供者允許批量下載某些數據集，則可能會有例外。
https://pubchem.ncbi.nlm.nih.gov/rest/pug/<input specification>/<operation specification>/[<output specification>][?<operation_options>]<input specification> = <domain>/<namespace>/<identifiers><domain> = substance | compound | assay | <other inputs>compound domain <namespace> = cid | name | smiles | inchi | sdf | inchikey | formula | <structure search> | <xref> | listkey | <fast search><structure search> = {substructure | superstructure | similarity | identity}/{smiles | inchi | sdf | cid}<fast search> = {fastidentity | fastsimilarity_2d | fastsimilarity_3d | fastsubstructure | fastsuperstructure}/{smiles | smarts | inchi | sdf | cid} | fastformula<xref> = xref / {RegistryID | RN | PubMedID | MMDBID | ProteinGI | NucleotideGI | TaxonomyID | MIMID | GeneID | ProbeID | PatentID}substance domain <namespace> = sid | sourceid/<source id> | sourceall/<source name> | name | <xref> | listkey<source name> = any valid PubChem depositor nameassay domain <namespace> = aid | listkey | type/<assay type> | sourceall/<source name> | target/<assay target> | activity/<activity column name><assay type> = all | confirmatory | doseresponse | onhold | panel | rnai | screening | summary | cellbased | biochemical | invivo | invitro | activeconcentrationspecified<assay target> = gi | proteinname | geneid | genesymbol | accession<identifiers> = comma-separated list of positive integers (e.g. cid, sid, aid) or identifier strings (source, inchikey, formula); in some cases only a single identifier string (name, smiles, xref; inchi, sdf by POST only)<other inputs> = sources / [substance, assay] |sourcetable | conformers | annotations/[sourcename/<source name> | heading/<heading>]
例子：https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/2244/<operation specification>/[<output specification>]
compound domain <operation specification> = record | <compound property> | synonyms | sids | cids | aids | assaysummary | classification | <xrefs> | description | conformers<compound property> = property / [comma-separated list of property tags]substance domain <operation specification> = record | synonyms | sids | cids | aids | assaysummary | classification | <xrefs> | description<xrefs> = xrefs / [comma-separated list of xrefs tags]assay domain <operation specification> = record | concise | aids | sids | cids | description | targets/<target type> | <doseresponse> | summary | classificationtarget_type = {ProteinGI, ProteinName, GeneID, GeneSymbol}<doseresponse> = doseresponse/sidFor example, to access the molecular formula and InChI key for CID 2244, one would use a URL like:https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/2244/property/MolecularFormula,InChIKey/[<output specification>]
<output specification> = XML | ASNT | ASNB | JSON | JSONP [ ?callback=<callback name> ] | SDF | CSV | PNG | TXTFor example, to access the molecular formula for CID 2244 in JSON format, one would use the (now complete) URL:https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/2244/property/MolecularFormula/JSONJSONP takes an optional callback function name (which defaults to 「callback」 if not specified). For example:https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/cid/2244/property/MolecularFormula/JSONP?callback=my_callback
微信公眾號：FindKey
Bilibili：ZeroDesigner
寫作不易，歡迎讚賞