[
  {
    "molid": "mol16925",
    "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc(C#N)cc3)ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc(C#N)cc3)ccc12",
        "std_free_energy": -1.9548985958099365,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1C[NH2+]CCCNc1ccnc2cc(Cc3ccc(C#N)cc3)ccc12",
        "std_free_energy": -8.122950553894043,
        "relative_population": 0.42274726497221743
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCC[NH2+]c1ccnc2cc(Cc3ccc(C#N)cc3)ccc12",
        "std_free_energy": -7.9116621017456055,
        "relative_population": 0.3422310405016197
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc(F)cc1CNCCCNc1cc[nH+]c2cc(Cc3ccc(C#N)cc3)ccc12",
        "std_free_energy": -7.535853862762451,
        "relative_population": 0.23502169452616295
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.47,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]