[
  {
    "molid": "mol21390",
    "smiles": "CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCC(F)C4)n3)cc2)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCC[C@@H](F)C4)n3)cc2)C1=O",
        "std_free_energy": -5.824399948120117,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCC[C@@H](F)C4)[nH+]3)cc2)C1=O",
        "std_free_energy": -3.9569883346557617,
        "relative_population": 0.05971416285701288
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)CN1C(=O)CN(Cc2ccc(-c3cccc(C[NH+]4CCC[C@@H](F)C4)n3)cc2)C1=O",
        "std_free_energy": -6.7136030197143555,
        "relative_population": 0.9402858371429872
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]