[
  {
    "molid": "mol14457",
    "smiles": "CCN(CC)S(=O)(=O)c1ccsc1C(=O)O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(CC)S(=O)(=O)c1ccsc1C(=O)O",
        "std_free_energy": -2.4611380100250244,
        "relative_population": 0.9882966262662116
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(CC)S(=O)(=O)c1ccsc1C(=O)[O-]",
        "std_free_energy": -11.288850784301758,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.77,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.76999998092651,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]