[
  {
    "molid": "mol6662",
    "smiles": "Cc1nc(C(=O)O)c(C(=O)O)[nH]1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(C(=O)O)c(C(=O)O)[nH]1",
        "std_free_energy": -3.9354238510131836,
        "relative_population": 0.9781086185425997
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nc(C(=O)[O-])c(C(=O)O)[nH]1",
        "std_free_energy": -8.000510215759277,
        "relative_population": 0.43652359982422595
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "Cc1nc(C(=O)O)c(C(=O)[O-])[nH]1",
        "std_free_energy": -8.14870834350586,
        "relative_population": 0.506255036796852
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "Cc1nc(C(=O)[O-])c(C(=O)[O-])[nH]1",
        "std_free_energy": -3.2461459636688232,
        "relative_population": 0.6565512968626945
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "Cc1nc(C(=O)[O-])c(C(=O)O)[n-]1",
        "std_free_energy": -1.55177640914917,
        "relative_population": 0.12061833123737953
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "Cc1nc(C(=O)O)c(C(=O)[O-])[n-]1",
        "std_free_energy": -2.165555953979492,
        "relative_population": 0.22283037189992597
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 4.54,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.53999996185303,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 8.28,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "IUPAC digitized pKa"
      }
    ]
  }
]