PubChem Compound Properties

{
  "$schema": "https://json-schema.org/draft/2020-12/schema",
  "$id": "https://pubchem.ncbi.nlm.nih.gov/schemas/compound-properties",
  "title": "PubChem Compound Properties",
  "description": "Schema for the compound properties response from the PubChem PUG REST API property table endpoint.",
  "type": "object",
  "properties": {
    "PropertyTable": {
      "type": "object",
      "description": "Container for the property table response.",
      "properties": {
        "Properties": {
          "type": "array",
          "description": "Array of compound property records.",
          "items": {
            "$ref": "#/$defs/CompoundProperty"
          }
        }
      },
      "required": ["Properties"]
    }
  },
  "required": ["PropertyTable"],
  "$defs": {
    "CompoundProperty": {
      "type": "object",
      "description": "Properties for a single PubChem compound.",
      "properties": {
        "CID": {
          "type": "integer",
          "description": "PubChem Compound Identifier.",
          "example": 2244
        },
        "MolecularFormula": {
          "type": "string",
          "description": "Molecular formula of the compound.",
          "example": "C9H8O4"
        },
        "MolecularWeight": {
          "type": "string",
          "description": "Molecular weight in g/mol.",
          "example": "180.16"
        },
        "CanonicalSMILES": {
          "type": "string",
          "description": "Canonical SMILES string.",
          "example": "CC(=O)OC1=CC=CC=C1C(=O)O"
        },
        "IsomericSMILES": {
          "type": "string",
          "description": "Isomeric SMILES string including stereochemistry.",
          "example": "CC(=O)OC1=CC=CC=C1C(=O)O"
        },
        "InChI": {
          "type": "string",
          "description": "IUPAC International Chemical Identifier.",
          "example": "InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)"
        },
        "InChIKey": {
          "type": "string",
          "description": "Hashed InChI key for indexing.",
          "example": "BSYNRYMUTXBXSQ-UHFFFAOYSA-N"
        },
        "IUPACName": {
          "type": "string",
          "description": "IUPAC systematic name.",
          "example": "2-acetyloxybenzoic acid"
        },
        "XLogP": {
          "type": "number",
          "description": "Computed octanol/water partition coefficient (XLogP3).",
          "example": 1.2
        },
        "ExactMass": {
          "type": "string",
          "description": "Exact monoisotopic mass.",
          "example": "180.042259"
        },
        "MonoisotopicMass": {
          "type": "string",
          "description": "Monoisotopic mass.",
          "example": "180.042259"
        },
        "TPSA": {
          "type": "number",
          "description": "Topological polar surface area in square angstroms.",
          "example": 63.6
        },
        "Complexity": {
          "type": "integer",
          "description": "Structural complexity rating.",
          "example": 212
        },
        "Charge": {
          "type": "integer",
          "description": "Formal charge of the compound.",
          "example": 0
        },
        "HBondDonorCount": {
          "type": "integer",
          "description": "Number of hydrogen bond donors.",
          "example": 1
        },
        "HBondAcceptorCount": {
          "type": "integer",
          "description": "Number of hydrogen bond acceptors.",
          "example": 4
        },
        "RotatableBondCount": {
          "type": "integer",
          "description": "Number of rotatable bonds.",
          "example": 3
        },
        "HeavyAtomCount": {
          "type": "integer",
          "description": "Number of non-hydrogen atoms.",
          "example": 13
        }
      },
      "required": ["CID"]
    }
  }
}