[
  {
    "molid": "mol19131",
    "smiles": "O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCOCC3)cc2n1CCO",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCOCC3)cc2n1CCO",
        "std_free_energy": -5.927234172821045,
        "relative_population": 0.975850936732986
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc([O-])c(OCCCN3CCOCC3)cc2n1CCO",
        "std_free_energy": 0.22193193435668945,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]