[
  {
    "molid": "mol19781",
    "smiles": "O=C(Nc1cnccn1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(Nc1cnccn1)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1",
        "std_free_energy": -7.514960765838623,
        "relative_population": 0.9922803999090185
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "O=C(Nc1cncc[nH+]1)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1",
        "std_free_energy": 3.8795762062072754,
        "relative_population": 0.26008786793660255
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "O=C(Nc1c[nH+]ccn1)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1",
        "std_free_energy": 2.834064483642578,
        "relative_population": 0.7399119925129826
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 0.6,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]