[
  {
    "molid": "mol14859",
    "smiles": "N#CC(C#N)=C(C#N)Nc1ccc(C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N#CC(C#N)=C(C#N)Nc1ccc(C(=O)O)cc1",
        "std_free_energy": -2.526033639907837,
        "relative_population": 0.9999825594277659
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "N#CC(C#N)=C(C#N)Nc1ccc(C(=O)[O-])cc1",
        "std_free_energy": -6.069997787475586,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.1999998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.19999980926514,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]