[
  {
    "molid": "mol18470",
    "smiles": "CCON1CCN/C1=N/c1ccc(C(=O)Nc2ccc(/N=C3\\NCCN3OCC)cc2)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCON1CCN/C1=N/c1ccc(C(=O)Nc2ccc(/[NH+]=C3\\NCCN3OCC)cc2)cc1",
        "std_free_energy": -6.593071937561035,
        "relative_population": 0.6117834104202285
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCON1CCN/C1=[NH+]/c1ccc(C(=O)Nc2ccc(/N=C3\\NCCN3OCC)cc2)cc1",
        "std_free_energy": -6.138257026672363,
        "relative_population": 0.3882165895797714
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CCON1CCN/C1=[NH+]/c1ccc(C(=O)Nc2ccc(/[NH+]=C3\\NCCN3OCC)cc2)cc1",
        "std_free_energy": -1.840050220489502,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.34,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]