[
  {
    "molid": "mol15224",
    "smiles": "Cc1nnc(NS(=O)(=O)c2ccc(O)cc2)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nnc(NS(=O)(=O)c2ccc(O)cc2)s1",
        "std_free_energy": -4.713932514190674,
        "relative_population": 0.9999994780456994
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "Cc1nnc([N-]S(=O)(=O)c2ccc(O)cc2)s1",
        "std_free_energy": -7.272986888885498,
        "relative_population": 0.9654606100871614
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1nnc([N-]S(=O)(=O)c2ccc([O-])cc2)s1",
        "std_free_energy": -2.2005794048309326,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.37,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.3699999,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 8.81,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]