[
  {
    "molid": "mol18471",
    "smiles": "CON1CCN/C1=N/c1ccc(C(=O)Nc2ccc(/N=C3\\NCCN3OC)cc2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CON1CCN/C1=[NH+]/c1ccc(C(=O)Nc2ccc(/N=C3\\NCCN3OC)cc2)cc1",
        "std_free_energy": -6.2923431396484375,
        "relative_population": 0.4325834496757619
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CON1CCN/C1=N/c1ccc(C(=O)Nc2ccc(/[NH+]=C3\\NCCN3OC)cc2)cc1",
        "std_free_energy": -6.563661575317383,
        "relative_population": 0.5674165503242381
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CON1CCN/C1=[NH+]/c1ccc(C(=O)Nc2ccc(/[NH+]=C3\\NCCN3OC)cc2)cc1",
        "std_free_energy": -2.219482421875,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.27,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]