[
  {
    "molid": "mol17884",
    "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2cccnc21)C(=O)C1CC1",
        "std_free_energy": -5.0756354331970215,
        "relative_population": 0.36817361476443955
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)[O-])c2ccc[nH+]c21)C(=O)C1CC1",
        "std_free_energy": -5.615695476531982,
        "relative_population": 0.6318263852355606
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc[nH+]c21)C(=O)C1CC1",
        "std_free_energy": 2.788437843322754,
        "relative_population": 1.0
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)O)c2ccc[nH+]c21)C(=[OH+])C1CC1",
        "std_free_energy": 14.565652847290039,
        "relative_population": 0.9893879083822823
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCN(Cc1cc(C(F)(F)F)ccc1-n1cc(CC(=O)[O-])c2cccnc21)C(=O)C1CC1",
        "std_free_energy": -10.118917465209961,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.4,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]