[
  {
    "molid": "mol21404",
    "smiles": "CCN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)n3)cc2)C1=O",
        "std_free_energy": -3.7094578742980957,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN1C(=O)CN(Cc2ccc(-c3cccc(CN4CCCCC4)[nH+]3)cc2)C1=O",
        "std_free_energy": -5.947940349578857,
        "relative_population": 0.05302459103547888
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN1C(=O)CN(Cc2ccc(-c3cccc(C[NH+]4CCCCC4)n3)cc2)C1=O",
        "std_free_energy": -8.83045768737793,
        "relative_population": 0.946975408964521
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]