[
  {
    "molid": "mol18108",
    "smiles": "NCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NCCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21",
        "std_free_energy": -3.790355682373047,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21",
        "std_free_energy": -7.825608253479004,
        "relative_population": 0.9227732437246587
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCCN1C(=O)C[NH+]=C(c2ccccc2F)c2cc(Cl)ccc21",
        "std_free_energy": -5.344970703125,
        "relative_population": 0.07722675627534124
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]