{
  "opencollection": "1.0.0",
  "info": {
    "name": "PubChem PUG REST Compounds Structure Search API",
    "version": "1.0.0"
  },
  "items": [
    {
      "info": {
        "name": "Structure Search",
        "type": "folder"
      },
      "items": [
        {
          "info": {
            "name": "Substructure search by SMILES",
            "type": "http"
          },
          "http": {
            "method": "GET",
            "url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/fastsubstructure/smiles/:smiles/cids/:format",
            "params": [
              {
                "name": "smiles",
                "value": "C3=NC1=C(C=NC2=C1C=NC=C2)[N]3",
                "type": "path",
                "description": "SMILES string (URL-encoded)"
              },
              {
                "name": "format",
                "value": "",
                "type": "path",
                "description": "Output format"
              },
              {
                "name": "MatchIsotopes",
                "value": "",
                "type": "query",
                "description": "Atoms must be of the specified isotope"
              },
              {
                "name": "MatchCharges",
                "value": "",
                "type": "query",
                "description": "Atoms must match the specified charge"
              },
              {
                "name": "RingsNotEmbedded",
                "value": "",
                "type": "query",
                "description": "Rings may not be embedded in a larger system"
              },
              {
                "name": "SingleDoubleBondsMatch",
                "value": "",
                "type": "query",
                "description": "Single or double bonds match aromatic bonds"
              },
              {
                "name": "ChainsMatchRings",
                "value": "",
                "type": "query",
                "description": "Chain bonds in query may match rings in hits"
              },
              {
                "name": "StripHydrogen",
                "value": "",
                "type": "query",
                "description": "Remove explicit hydrogens before searching"
              },
              {
                "name": "Stereo",
                "value": "",
                "type": "query",
                "description": "How to handle stereo"
              },
              {
                "name": "MaxSeconds",
                "value": "",
                "type": "query",
                "description": "Maximum search time in seconds"
              },
              {
                "name": "MaxRecords",
                "value": "",
                "type": "query",
                "description": "Maximum number of hits"
              },
              {
                "name": "listkey",
                "value": "",
                "type": "query",
                "description": "Restrict to matches within hits from prior search"
              },
              {
                "name": "callback",
                "value": "",
                "type": "query",
                "description": "Callback function name for JSONP format"
              }
            ]
          },
          "docs": "Perform substructure search using SMILES string"
        },
        {
          "info": {
            "name": "Superstructure search by CID",
            "type": "http"
          },
          "http": {
            "method": "GET",
            "url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/fastsuperstructure/cid/:cid/cids/:format",
            "params": [
              {
                "name": "cid",
                "value": "2244",
                "type": "path",
                "description": "Compound ID (CID)"
              },
              {
                "name": "format",
                "value": "",
                "type": "path",
                "description": "Output format"
              },
              {
                "name": "MatchIsotopes",
                "value": "",
                "type": "query",
                "description": "Atoms must be of the specified isotope"
              },
              {
                "name": "MatchCharges",
                "value": "",
                "type": "query",
                "description": "Atoms must match the specified charge"
              },
              {
                "name": "MaxSeconds",
                "value": "",
                "type": "query",
                "description": "Maximum search time in seconds"
              },
              {
                "name": "MaxRecords",
                "value": "",
                "type": "query",
                "description": "Maximum number of hits"
              },
              {
                "name": "callback",
                "value": "",
                "type": "query",
                "description": "Callback function name for JSONP format"
              }
            ]
          },
          "docs": "Perform superstructure search using compound CID"
        },
        {
          "info": {
            "name": "2D similarity search by CID",
            "type": "http"
          },
          "http": {
            "method": "GET",
            "url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/fastsimilarity_2d/cid/:cid/cids/:format",
            "params": [
              {
                "name": "cid",
                "value": "2244",
                "type": "path",
                "description": "Compound ID (CID)"
              },
              {
                "name": "format",
                "value": "",
                "type": "path",
                "description": "Output format"
              },
              {
                "name": "Threshold",
                "value": "",
                "type": "query",
                "description": "Minimum Tanimoto score for a hit"
              },
              {
                "name": "MaxSeconds",
                "value": "",
                "type": "query",
                "description": "Maximum search time in seconds"
              },
              {
                "name": "MaxRecords",
                "value": "",
                "type": "query",
                "description": "Maximum number of hits"
              },
              {
                "name": "listkey",
                "value": "",
                "type": "query",
                "description": "Restrict to matches within hits from prior search"
              },
              {
                "name": "callback",
                "value": "",
                "type": "query",
                "description": "Callback function name for JSONP format"
              }
            ]
          },
          "docs": "Perform 2D similarity search using compound CID"
        },
        {
          "info": {
            "name": "Identity search by SMILES",
            "type": "http"
          },
          "http": {
            "method": "GET",
            "url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/fastidentity/smiles/:smiles/cids/:format",
            "params": [
              {
                "name": "smiles",
                "value": "CCCCC",
                "type": "path",
                "description": "SMILES string (URL-encoded)"
              },
              {
                "name": "format",
                "value": "",
                "type": "path",
                "description": "Output format"
              },
              {
                "name": "identity_type",
                "value": "",
                "type": "query",
                "description": "Type of identity matching"
              },
              {
                "name": "MaxSeconds",
                "value": "",
                "type": "query",
                "description": "Maximum search time in seconds"
              },
              {
                "name": "MaxRecords",
                "value": "",
                "type": "query",
                "description": "Maximum number of hits"
              },
              {
                "name": "listkey",
                "value": "",
                "type": "query",
                "description": "Restrict to matches within hits from prior search"
              },
              {
                "name": "callback",
                "value": "",
                "type": "query",
                "description": "Callback function name for JSONP format"
              }
            ]
          },
          "docs": "Perform identity search using SMILES string"
        },
        {
          "info": {
            "name": "Molecular formula search",
            "type": "http"
          },
          "http": {
            "method": "GET",
            "url": "https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/fastformula/:formula/cids/:format",
            "params": [
              {
                "name": "formula",
                "value": "C10H21N",
                "type": "path",
                "description": "Molecular formula"
              },
              {
                "name": "format",
                "value": "",
                "type": "path",
                "description": "Output format"
              },
              {
                "name": "AllowOtherElements",
                "value": "",
                "type": "query",
                "description": "Allow other elements to be present in addition to those specified"
              },
              {
                "name": "MaxSeconds",
                "value": "",
                "type": "query",
                "description": "Maximum search time in seconds"
              },
              {
                "name": "MaxRecords",
                "value": "",
                "type": "query",
                "description": "Maximum number of hits"
              },
              {
                "name": "listkey",
                "value": "",
                "type": "query",
                "description": "Restrict to matches within hits from prior search"
              },
              {
                "name": "callback",
                "value": "",
                "type": "query",
                "description": "Callback function name for JSONP format"
              }
            ]
          },
          "docs": "Perform molecular formula search"
        }
      ]
    }
  ],
  "bundled": true
}