[
  {
    "molid": "mol19134",
    "smiles": "O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCCN3CCOCC3)cc2n1CCO",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCCN3CCOCC3)cc2n1CCO",
        "std_free_energy": -5.7923502922058105,
        "relative_population": 0.9623495846605793
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(CCCC[NH+]3CCOCC3)cc2n1CCO",
        "std_free_energy": -7.091704368591309,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]