[
  {
    "molid": "mol20938",
    "smiles": "CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)c(F)c(F)c1O",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCN(CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)c(F)c(F)c1O",
        "std_free_energy": -6.850008010864258,
        "relative_population": 0.15024982739386142
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)c(F)c(F)c1[O-]",
        "std_free_energy": -6.589030742645264,
        "relative_population": 0.11573720609987134
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)c(F)c(F)c1O",
        "std_free_energy": -8.092833518981934,
        "relative_population": 0.5206744199758278
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCN(CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)c(F)c(F)c1O",
        "std_free_energy": -7.19975471496582,
        "relative_population": 0.21316065467818412
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC[NH+](CC)Cc1cc([NH2+]c2ccnc3cc(Cl)ccc23)c(F)c(F)c1O",
        "std_free_energy": -4.976987361907959,
        "relative_population": 0.09423392507361374
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "CC[NH+](CC)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)c(F)c(F)c1O",
        "std_free_energy": -7.239889621734619,
        "relative_population": 0.9056768053013309
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.42,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]