[
  {
    "molid": "mol18372",
    "smiles": "O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F",
        "std_free_energy": -7.236510276794434,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "O=C(NCC1CCOCC1)c1cnc([NH2+]c2ccc(Cl)cc2Cl)cc1C(F)(F)F",
        "std_free_energy": 2.953784704208374,
        "relative_population": 0.40612525936260063
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "O=C(NCC1CCOCC1)c1c[nH+]c(Nc2ccc(Cl)cc2Cl)cc1C(F)(F)F",
        "std_free_energy": 2.573777914047241,
        "relative_population": 0.5938747406373994
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.63,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]