[
  {
    "molid": "mol14869",
    "smiles": "O=C(O)CNC(=O)CNS(=O)(=O)c1ccccc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(O)CNC(=O)CNS(=O)(=O)c1ccccc1",
        "std_free_energy": -3.309063196182251,
        "relative_population": 0.9687308087155984
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C([O-])CNC(=O)CNS(=O)(=O)c1ccccc1",
        "std_free_energy": -10.612565040588379,
        "relative_population": 0.999976025921541
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C([O-])CNC(=O)C[N-]S(=O)(=O)c1ccccc1",
        "std_free_energy": -1.5780147314071655,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.55,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.35999989509583,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.44000005722046,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 9.65,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Datawarrior"
      }
    ]
  }
]