[
  {
    "molid": "mol17404",
    "smiles": "COCCN1CC(C(N)=O)(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COCCN1CC(C(N)=O)(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1",
        "std_free_energy": -5.83949089050293,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COCCN1CC(C(N)=O)([NH+](C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1",
        "std_free_energy": -6.7729949951171875,
        "relative_population": 0.3665288126186085
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COCC[NH+]1CC(C(N)=O)(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1",
        "std_free_energy": -7.259518623352051,
        "relative_population": 0.5962146552714721
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]