[
  {
    "molid": "mol21749",
    "smiles": "Nc1ccc(C(=O)NCC(=O)O)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "[NH3+]c1ccc(C(=O)NCC(=O)[O-])cc1",
        "std_free_energy": -4.575350761413574,
        "relative_population": 0.652922225959606
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccc(C(=O)NCC(=O)O)cc1",
        "std_free_energy": -3.94344162940979,
        "relative_population": 0.3470777740403941
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(C(=O)NCC(=O)[O-])cc1",
        "std_free_energy": -10.991397857666016,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Organic Oxygen Acids and Nitrogen Bases"
      },
      {
        "pka_value": 4.48999977111816,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.93,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.19,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]