[
  {
    "molid": "mol17886",
    "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1nc(CC(=O)O)c2ccccn12)C(=O)C1CC1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1[nH+]c(CC(=O)[O-])c2ccccn12)C(=O)C1CC1",
        "std_free_energy": -8.529963493347168,
        "relative_population": 0.9889970248558715
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1[nH+]c(CC(=O)O)c2ccccn12)C(=O)C1CC1",
        "std_free_energy": 0.26937997341156006,
        "relative_population": 1.0
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1nc(CC(=O)[O-])c2ccccn12)C(=O)C1CC1",
        "std_free_energy": -10.06634521484375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]