[
  {
    "molid": "mol19128",
    "smiles": "O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCN4CCCC4)c(O)cc3c21",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[nH]c3cc(OCCCN4CCCC4)c([O-])cc3c21",
        "std_free_energy": 4.317623138427734,
        "relative_population": 0.9288604739338465
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[n-]c3cc(OCCCN4CCCC4)c(O)cc3c21",
        "std_free_energy": 6.886938571929932,
        "relative_population": 0.07113952606615345
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1[n-]c3cc(OCCCN4CCCC4)c([O-])cc3c21",
        "std_free_energy": 11.933536529541016,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]