[
  {
    "molid": "mol17885",
    "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2cccnc12)C(=O)C1CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)[O-])n2ccc[nH+]c12)C(=O)C1CC1",
        "std_free_energy": -2.880805730819702,
        "relative_population": 0.13340262060491448
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2cccnc12)C(=O)C1CC1",
        "std_free_energy": -4.752008438110352,
        "relative_population": 0.8665973793950854
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2ccc[nH+]c12)C(=O)C1CC1",
        "std_free_energy": 5.051484107971191,
        "relative_population": 1.0
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)n2ccc[nH+]c12)C(=[OH+])C1CC1",
        "std_free_energy": 14.744641304016113,
        "relative_population": 0.9964493390034226
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)[O-])n2cccnc12)C(=O)C1CC1",
        "std_free_energy": -10.4105224609375,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 1.7,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]