[
  {
    "molid": "mol16065",
    "smiles": "CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CCCC(=O)O)CC4)no2)cc1C#N",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CC[NH+](CCCC(=O)[O-])CC4)no2)cc1C#N",
        "std_free_energy": -9.976236343383789,
        "relative_population": 0.997572658870463
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CC(C)Oc1ccc(-c2nc(-c3ccc4c(c3)CCN(CCCC(=O)[O-])CC4)no2)cc1C#N",
        "std_free_energy": -5.419984817504883,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.15,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]