[
  {
    "molid": "mol21176",
    "smiles": "NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)cs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)cs1",
        "std_free_energy": -4.5309157371521,
        "relative_population": 0.9999294168543341
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2ccc(O)cc2)cs1",
        "std_free_energy": -1.5760037899017334,
        "relative_population": 0.15686008737004137
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "NS(=O)(=O)c1cc(S(=O)(=O)c2ccc([O-])cc2)cs1",
        "std_free_energy": -3.257782459259033,
        "relative_population": 0.8431399126299586
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2ccc([O-])cc2)cs1",
        "std_free_energy": 5.49830436706543,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 9.2,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]