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{
  "description": "A chemical compound with molecular properties and structure identifiers from PubChem.",
  "properties": {
    "cid": {
      "description": "PubChem Compound Identifier (CID)",
      "type": "integer"
    },
    "exactMass": {
      "description": "Exact mass in g/mol",
      "type": [
        "number",
        "null"
      ]
    },
    "hBondAcceptors": {
      "description": "Number of hydrogen bond acceptors",
      "type": [
        "integer",
        "null"
      ]
    },
    "hBondDonors": {
      "description": "Number of hydrogen bond donors",
      "type": [
        "integer",
        "null"
      ]
    },
    "inchiKey": {
      "description": "InChIKey structural identifier",
      "type": [
        "string",
        "null"
      ]
    },
    "iupacName": {
      "description": "IUPAC systematic name",
      "type": [
        "string",
        "null"
      ]
    },
    "molecularFormula": {
      "description": "Molecular formula (e.g. H2O, C2H5OH)",
      "type": [
        "string",
        "null"
      ]
    },
    "molecularWeight": {
      "description": "Molecular weight in g/mol",
      "type": [
        "number",
        "null"
      ]
    },
    "name": {
      "description": "Common name of the compound",
      "type": "string"
    },
    "pubchemUrl": {
      "description": "URL to the PubChem compound page",
      "type": "string"
    },
    "rotatableBonds": {
      "description": "Number of rotatable bonds",
      "type": [
        "integer",
        "null"
      ]
    },
    "smiles": {
      "description": "Isomeric SMILES string representation",
      "type": [
        "string",
        "null"
      ]
    },
    "xLogP": {
      "description": "Computed XLogP3 partition coefficient (lipophilicity)",
      "type": [
        "number",
        "null"
      ]
    }
  },
  "required": [
    "name",
    "cid",
    "pubchemUrl"
  ],
  "title": "Compound",
  "type": "object"
}