[
  {
    "molid": "mol17201",
    "smiles": "NS(=O)(=O)c1nn2cc(-c3ccc(O)cc3)nc2s1",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1nn2cc(-c3ccc(O)cc3)nc2s1",
        "std_free_energy": -5.702066421508789,
        "relative_population": 0.999995546755599
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1nn2cc(-c3ccc([O-])cc3)nc2s1",
        "std_free_energy": -3.2582547664642334,
        "relative_population": 0.4866496473774302
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1nn2cc(-c3ccc(O)cc3)nc2s1",
        "std_free_energy": -3.311668872833252,
        "relative_population": 0.5133503526225697
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.16,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]