[
  {
    "molid": "mol36394",
    "smiles": "CN(C)c1ccc(C(C=[N+]([O-])O)SCCO)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)c1ccc([C@@H](C=[N+]([O-])O)SCCO)cc1",
        "std_free_energy": -5.715336799621582,
        "relative_population": 0.9889850302028783
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN(C)c1ccc([C@@H](C=[N+]([O-])[O-])SCCO)cc1",
        "std_free_energy": -6.46575403213501,
        "relative_population": 0.9904970700566251
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.80000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]