[
  {
    "molid": "mol38250",
    "smiles": "O=S(=O)(O)CCN=C(c1ccccc1)c1ccccc1O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=S(=O)(O)CCN=C(c1ccccc1)c1ccccc1O",
        "std_free_energy": -4.756775379180908,
        "relative_population": 0.13416254819918697
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)([O-])CC[NH+]=C(c1ccccc1)c1ccccc1O",
        "std_free_energy": -6.62133264541626,
        "relative_population": 0.8657614227983045
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=S(=O)([O-])CCN=C(c1ccccc1)c1ccccc1O",
        "std_free_energy": -8.832030296325684,
        "relative_population": 0.9956309295548066
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.19999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]