[
  {
    "molid": "mol16142",
    "smiles": "CC(C)(C)c1cn2nc(S(N)(=O)=O)sc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)(C)c1cn2nc(S(N)(=O)=O)sc2n1",
        "std_free_energy": -5.845064640045166,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)(C)c1cn2nc(S([NH-])(=O)=O)sc2n1",
        "std_free_energy": -3.6771128177642822,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]