[
  {
    "molid": "mol38607",
    "smiles": "CCOC(=O)C(C#N)=Cc1ccc(O)c(O)c1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCOC(=O)C(C#N)=Cc1ccc(O)c(O)c1",
        "std_free_energy": -6.085503101348877,
        "relative_population": 0.9999999814122292
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCOC(=O)C(C#N)=Cc1ccc(O)c([O-])c1",
        "std_free_energy": -1.6134543418884277,
        "relative_population": 0.36558786496828566
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "CCOC(=O)C(C#N)=Cc1ccc([O-])c(O)c1",
        "std_free_energy": -2.1646459102630615,
        "relative_population": 0.6344117650464618
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.25,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]