[
  {
    "molid": "mol20936",
    "smiles": "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(F)c1O",
    "microspecies": [
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)cc(F)c1O",
        "std_free_energy": -8.920069694519043,
        "relative_population": 0.5124788157640945
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(F)c1O",
        "std_free_energy": -8.383649826049805,
        "relative_population": 0.29971724291790747
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)cc(F)c1O",
        "std_free_energy": -7.695711135864258,
        "relative_population": 0.15064119489027436
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)cc(F)c1O",
        "std_free_energy": -6.370066165924072,
        "relative_population": 0.07055788120858836
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)cc(F)c1O",
        "std_free_energy": -8.948214530944824,
        "relative_population": 0.9294395295187576
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.96,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]