[
  {
    "molid": "mol37204",
    "smiles": "O=C(NCc1ccc(S(=O)(=O)O)cc1)C(=S)NCc1ccc(S(=O)(=O)O)cc1",
    "microspecies": [
      {
        "id": "-3_1",
        "charge": -3,
        "smiles": "O=C(NCc1ccc(S(=O)(=O)[O-])cc1)C(=S)[N-]Cc1ccc(S(=O)(=O)[O-])cc1",
        "std_free_energy": 1.3457425832748413,
        "relative_population": 0.6191816870077923
      },
      {
        "id": "-3_3",
        "charge": -3,
        "smiles": "O=C([N-]Cc1ccc(S(=O)(=O)[O-])cc1)C(=S)[N-]Cc1ccc(S(=O)(=O)O)cc1",
        "std_free_energy": 3.1071834564208984,
        "relative_population": 0.10637364761564579
      },
      {
        "id": "-3_4",
        "charge": -3,
        "smiles": "O=C([N-]Cc1ccc(S(=O)(=O)[O-])cc1)C(=S)NCc1ccc(S(=O)(=O)[O-])cc1",
        "std_free_energy": 2.304175615310669,
        "relative_population": 0.23745205147271378
      },
      {
        "id": "-2_4",
        "charge": -2,
        "smiles": "O=C(NCc1ccc(S(=O)(=O)[O-])cc1)C(=S)NCc1ccc(S(=O)(=O)[O-])cc1",
        "std_free_energy": -11.951109886169434,
        "relative_population": 0.9999859075792471
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.6700000762939,
        "charge_state_pre": -2,
        "charge_state_post": -3,
        "data_source": "QSARToolbox"
      }
    ]
  }
]