[
  {
    "molid": "mol15722",
    "smiles": "Nc1ncc(S(=O)(=O)c2ccccc2)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ncc(S(=O)(=O)c2ccccc2)s1",
        "std_free_energy": -6.741473197937012,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]c1ncc(S(=O)(=O)c2ccccc2)s1",
        "std_free_energy": 4.938387870788574,
        "relative_population": 0.3881472822559928
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Nc1[nH+]cc(S(=O)(=O)c2ccccc2)s1",
        "std_free_energy": 4.483281135559082,
        "relative_population": 0.6118527177440072
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 1.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 1.78999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]