[
  {
    "molid": "mol20940",
    "smiles": "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1F",
        "std_free_energy": -7.546875953674316,
        "relative_population": 0.19287564652860775
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1F",
        "std_free_energy": -8.621299743652344,
        "relative_population": 0.5647987385414411
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1F",
        "std_free_energy": -7.775112628936768,
        "relative_population": 0.2423256149299512
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)ccc1F",
        "std_free_energy": -8.952040672302246,
        "relative_population": 0.10002978362045704
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1F",
        "std_free_energy": -11.148934364318848,
        "relative_population": 0.8999702163793236
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.39,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]