[
  {
    "molid": "mol34639",
    "smiles": "COc1ccc2[nH]c(-c3ccc(C#N)cc3NS(=O)(=O)c3ccc(OCC(=O)O)cc3)nc2c1",
    "microspecies": [
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "COc1ccc2[nH]c(-c3ccc(C#N)cc3NS(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1",
        "std_free_energy": -10.961132049560547,
        "relative_population": 0.998350720867729
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "COc1ccc2[nH]c(-c3ccc(C#N)cc3[N-]S(=O)(=O)c3ccc(OCC(=O)[O-])cc3)nc2c1",
        "std_free_energy": -4.798675537109375,
        "relative_population": 0.9870951403418327
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.88000011444092,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "QSARToolbox"
      }
    ]
  }
]