[
  {
    "molid": "mol20939",
    "smiles": "CCN(CC)Cc1c(O)c(F)c(F)c(Nc2ccnc3cc(Cl)ccc23)c1F",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)Cc1c(O)c(F)c(F)c([NH2+]c2ccnc3cc(Cl)ccc23)c1F",
        "std_free_energy": -5.631202220916748,
        "relative_population": 0.11526804171197284
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCN(CC)Cc1c(O)c(F)c(F)c(Nc2cc[nH+]c3cc(Cl)ccc23)c1F",
        "std_free_energy": -6.067997932434082,
        "relative_population": 0.17840494266455598
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1c([O-])c(F)c(F)c(Nc2cc[nH+]c3cc(Cl)ccc23)c1F",
        "std_free_energy": -6.776446342468262,
        "relative_population": 0.36231149864758816
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1c(O)c(F)c(F)c(Nc2ccnc3cc(Cl)ccc23)c1F",
        "std_free_energy": -6.72347354888916,
        "relative_population": 0.34361833210768133
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC[NH+](CC)Cc1c(O)c(F)c(F)c([NH2+]c2ccnc3cc(Cl)ccc23)c1F",
        "std_free_energy": -3.069110870361328,
        "relative_population": 0.06990754981437992
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC[NH+](CC)Cc1c(O)c(F)c(F)c(Nc2cc[nH+]c3cc(Cl)ccc23)c1F",
        "std_free_energy": -5.657120704650879,
        "relative_population": 0.9299989773157363
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 2.17,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]