pubchem_search_compounds

Parameters schema

{
  "type": "object",
  "$schema": "http://json-schema.org/draft-07/schema#",
  "required": [
    "searchType"
  ],
  "properties": {
    "query": {
      "type": "string",
      "description": "Required for substructure/superstructure/similarity searches. A SMILES string (e.g. \"CC(=O)O\") or PubChem CID as a string (e.g. \"2244\")."
    },
    "formula": {
      "type": "string",
      "description": "Required for formula search. Molecular formula in Hill notation (e.g. \"C6H12O6\", \"CaH2O2\")."
    },
    "queryType": {
      "enum": [
        "smiles",
        "cid"
      ],
      "type": "string",
      "description": "Required for structure/similarity searches. Format of the query: \"smiles\" or \"cid\"."
    },
    "threshold": {
      "type": "number",
      "default": 90,
      "maximum": 100,
      "minimum": 70,
      "description": "Similarity search only. Minimum Tanimoto similarity (70-100). 90+ for close analogs, 70-80 for scaffold hops. Default: 90."
    },
    "maxResults": {
      "type": "number",
      "default": 20,
      "maximum": 200,
      "minimum": 1,
      "description": "Maximum CIDs to return (1-200). Default: 20."
    },
    "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": "Optional: fetch these properties for each result, avoiding a follow-up details call. E.g. [\"MolecularFormula\", \"MolecularWeight\", \"CanonicalSMILES\"]."
    },
    "searchType": {
      "enum": [
        "identifier",
        "formula",
        "substructure",
        "superstructure",
        "similarity"
      ],
      "type": "string",
      "description": "Search strategy. \"identifier\": name/SMILES/InChIKey lookup. \"formula\": molecular formula. \"substructure\": find compounds containing the query as a substructure. \"superstructure\": find compounds that are themselves substructures of the query. \"similarity\": 2D Tanimoto similarity to the query."
    },
    "identifiers": {
      "type": "array",
      "items": {
        "type": "string"
      },
      "maxItems": 25,
      "minItems": 1,
      "description": "Required for identifier search. Array of identifiers to resolve (1-25). Examples: [\"aspirin\", \"ibuprofen\"] for name, [\"CC(=O)OC1=CC=CC=C1C(=O)O\"] for SMILES, [\"BSYNRYMUTXBXSQ-UHFFFAOYSA-N\"] for inchikey (27-char block format)."
    },
    "identifierType": {
      "enum": [
        "name",
        "smiles",
        "inchikey"
      ],
      "type": "string",
      "description": "Required for identifier search. Type of chemical identifier: \"name\", \"smiles\", or \"inchikey\"."
    },
    "allowOtherElements": {
      "type": "boolean",
      "default": false,
      "description": "Formula search only. When true, includes compounds with additional elements beyond the formula."
    }
  }
}

• Data resourcePubChem PUG REST API

  NCBI · science

  name mention0.85

Parent server