[
  {
    "molid": "mol36541",
    "smiles": "CNC1=NC(=O)C(=O)N1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC1=[NH+]C(=O)C(=O)N1",
        "std_free_energy": 0.085821732878685,
        "relative_population": 0.9242100100912137
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC1=NC(=O)C(=[OH+])N1",
        "std_free_energy": 2.9862804412841797,
        "relative_population": 0.05082968940936076
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CNC1=[NH+]C(=[OH+])C(=O)N1",
        "std_free_energy": 15.453935623168945,
        "relative_population": 0.9831039503913357
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.620000004768372,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]