[
  {
    "molid": "mol18068",
    "smiles": "NS(=O)(=O)c1cc2cc(CNCc3ccccn3)sc2o1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc2cc(CNCc3ccccn3)sc2o1",
        "std_free_energy": -4.797502040863037,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1cc2cc(CNCc3cccc[nH+]3)sc2o1",
        "std_free_energy": -4.267411708831787,
        "relative_population": 0.05031437721473012
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1cc2cc(C[NH2+]Cc3ccccn3)sc2o1",
        "std_free_energy": -7.194217205047607,
        "relative_population": 0.9392637857971866
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc2cc(CNCc3ccccn3)sc2o1",
        "std_free_energy": 0.8982418775558472,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.08,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.02,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]