[
  {
    "molid": "mol17293",
    "smiles": "CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F",
        "std_free_energy": -4.807703971862793,
        "relative_population": 1.0
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "CN(C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3[nH]c(=O)[cH-]c3c2)ncc1C(F)(F)F",
        "std_free_energy": 3.4639158248901367,
        "relative_population": 0.9594180050330329
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 13.67,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]