[
  {
    "molid": "mol19778",
    "smiles": "O=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1",
        "std_free_energy": -6.644327163696289,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(Nc1cccnc1)N1CC[NH+](Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1",
        "std_free_energy": -7.112551212310791,
        "relative_population": 0.9845086765482479
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]