[
  {
    "molid": "mol37197",
    "smiles": "O=S(=O)(O)CCN=Cc1ccc[nH]1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=S(=O)([O-])CC[NH+]=Cc1ccc[nH]1",
        "std_free_energy": -9.087530136108398,
        "relative_population": 0.9917492286565108
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=S(=O)([O-])CCN=Cc1ccc[nH]1",
        "std_free_energy": -9.145282745361328,
        "relative_population": 0.9999982288686886
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.17000007629395,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.64000034332275,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]