pubchem_get_compound_details

Parameters schema

{
  "type": "object",
  "$schema": "http://json-schema.org/draft-07/schema#",
  "required": [
    "cids"
  ],
  "properties": {
    "cids": {
      "type": "array",
      "items": {
        "type": "integer",
        "maximum": 9007199254740991,
        "exclusiveMinimum": 0
      },
      "maxItems": 100,
      "minItems": 1,
      "description": "PubChem Compound IDs to fetch (1-100). Batched efficiently. Resolve from names/SMILES with pubchem_search_compounds."
    },
    "properties": {
      "type": "array",
      "items": {
        "enum": [
          "MolecularFormula",
          "MolecularWeight",
          "CanonicalSMILES",
          "IsomericSMILES",
          "InChI",
          "InChIKey",
          "IUPACName",
          "Title",
          "XLogP",
          "ExactMass",
          "MonoisotopicMass",
          "TPSA",
          "Complexity",
          "Charge",
          "HBondDonorCount",
          "HBondAcceptorCount",
          "RotatableBondCount",
          "HeavyAtomCount",
          "IsotopeAtomCount",
          "AtomStereoCount",
          "DefinedAtomStereoCount",
          "UndefinedAtomStereoCount",
          "BondStereoCount",
          "DefinedBondStereoCount",
          "UndefinedBondStereoCount",
          "CovalentUnitCount",
          "Volume3D"
        ],
        "type": "string"
      },
      "description": "Properties to retrieve. Defaults to a core set: MolecularFormula, MolecularWeight, IUPACName, CanonicalSMILES, IsomericSMILES, InChIKey, XLogP, TPSA, HBondDonorCount, HBondAcceptorCount, RotatableBondCount, HeavyAtomCount, Charge, Complexity."
    },
    "maxSynonyms": {
      "type": "integer",
      "default": 20,
      "maximum": 100,
      "minimum": 1,
      "description": "Max synonyms returned per compound (1-100). PubChem lists hundreds for common drugs; capped to keep the response focused. Default: 20."
    },
    "includeSynonyms": {
      "type": "boolean",
      "default": false,
      "description": "Fetch all known names and synonyms (trade names, systematic names, registry numbers). One API call per CID — slower than the property batch for large CID lists."
    },
    "maxDescriptions": {
      "type": "integer",
      "default": 3,
      "maximum": 20,
      "minimum": 1,
      "description": "Max number of distinct description entries per compound (1-20). PubChem returns near-duplicate summaries from many depositors; we dedup and cap to keep responses focused. Default: 3."
    },
    "includeDescription": {
      "type": "boolean",
      "default": false,
      "description": "Include textual descriptions (pharmacology, mechanism, therapeutic use) attributed by source. Well-studied compounds have many overlapping summaries — capped via maxDescriptions. Fetched only for the first 10 CIDs in the batch; remaining CIDs return without descriptions."
    },
    "includeDrugLikeness": {
      "type": "boolean",
      "default": false,
      "description": "Compute drug-likeness assessment: Lipinski Rule of Five (MW, XLogP, HBD, HBA) and Veber rules (TPSA, rotatable bonds). No extra API calls — computed from properties."
    },
    "includeClassification": {
      "type": "boolean",
      "default": false,
      "description": "Include pharmacological classification: FDA Established Pharmacologic Classes, mechanisms of action, MeSH classes, and ATC codes. Fetched only for the first 10 CIDs in the batch; remaining CIDs return without classification."
    }
  }
}

• Data resourcePubChem PUG REST API

  NCBI · science

  name mention0.85

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