[
  {
    "molid": "mol16121",
    "smiles": "NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2o1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc2cc(CN3CCOCC3)sc2o1",
        "std_free_energy": -6.030503273010254,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1cc2cc(C[NH+]3CCOCC3)sc2o1",
        "std_free_energy": -5.196592807769775,
        "relative_population": 0.9941679295531979
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc2cc(CN3CCOCC3)sc2o1",
        "std_free_energy": -1.1772335767745972,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 5.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]