[
  {
    "molid": "mol31765",
    "smiles": "NCC(=O)Nc1ccc(C(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]CC(=O)Nc1ccc(C(=O)[O-])cc1",
        "std_free_energy": -10.923295974731445,
        "relative_population": 0.9998737209897113
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]CC(=O)Nc1ccc(C(=O)O)cc1",
        "std_free_energy": -4.134620666503906,
        "relative_population": 0.9991933294799465
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 3.23000001907349,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]