[
  {
    "molid": "mol19126",
    "smiles": "O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCCC3)cc2n1CCO",
    "microspecies": [
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc([O-])c(OCCCN3CCCC3)cc2n1CCO",
        "std_free_energy": 3.5812571048736572,
        "relative_population": 1.0
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C1[N-]C(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc(O)c(OCCCN3CCCC3)cc2n1CC[O-]",
        "std_free_energy": 12.159231185913086,
        "relative_population": 0.3400032493987312
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C1NC(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc([O-])c(OCCCN3CCCC3)cc2n1CC[O-]",
        "std_free_energy": 11.661079406738281,
        "relative_population": 0.5595354879961734
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "O=C1[N-]C(=O)c2c1c(-c1ccccc1Cl)cc1c2c2cc([O-])c(OCCCN3CCCC3)cc2n1CCO",
        "std_free_energy": 13.378414154052734,
        "relative_population": 0.10046126260509536
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.5,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]