[
  {
    "molid": "mol18074",
    "smiles": "NS(=O)(=O)c1cc2cc(CNCCCCO)sc2o1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc2cc(CNCCCCO)sc2o1",
        "std_free_energy": -3.412276268005371,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1cc2cc(C[NH2+]CCCCO)sc2o1",
        "std_free_energy": -8.29425048828125,
        "relative_population": 0.9908887245646812
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc2cc(CNCCCCO)sc2o1",
        "std_free_energy": 2.660712242126465,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.16,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.65,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]