[
  {
    "molid": "mol17564",
    "smiles": "Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@H](C)CO)c2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@H](C)CO)c2n1",
        "std_free_energy": -5.459665298461914,
        "relative_population": 1.0
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc([NH+]2CCN(C)CC2)c2nc(-c3ccccc3Cl)n([C@H](C)CO)c2n1",
        "std_free_energy": -5.92589807510376,
        "relative_population": 0.1147627323146294
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc(N2CC[NH+](C)CC2)c2nc(-c3ccccc3Cl)n([C@H](C)CO)c2n1",
        "std_free_energy": -7.881379127502441,
        "relative_population": 0.81106471880794
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]