[
  {
    "molid": "mol16188",
    "smiles": "O=C(/C=C(\\O)C(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1)c1cc(Cc2cc(F)cc(F)c2)cn(Cc2ccccc2F)c1=O",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C(/C=C(\\O)C(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1)c1cc(Cc2cc(F)cc(F)c2)cn(Cc2ccccc2F)c1=O",
        "std_free_energy": -6.086047172546387,
        "relative_population": 0.9966645669721013
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C(/C=C(\\[O-])C(=O)N1CCN(c2ccc(-n3cccc3)cc2)CC1)c1cc(Cc2cc(F)cc(F)c2)cn(Cc2ccccc2F)c1=O",
        "std_free_energy": -2.5123820304870605,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]