[
  {
    "molid": "mol21235",
    "smiles": "Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2Cl)c(C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)ncc2Cl)c(C)c1",
        "std_free_energy": -7.151021957397461,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)c(Nc2[nH+]c(Nc3ccc(C#N)cc3)ncc2Cl)c(C)c1",
        "std_free_energy": 2.3246471881866455,
        "relative_population": 0.15369120175853984
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)c(Nc2nc([NH2+]c3ccc(C#N)cc3)ncc2Cl)c(C)c1",
        "std_free_energy": 1.7343389987945557,
        "relative_population": 0.27734260840111963
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C)c(Nc2nc(Nc3ccc(C#N)cc3)[nH+]cc2Cl)c(C)c1",
        "std_free_energy": 1.4354456663131714,
        "relative_population": 0.3739592849914729
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(C)c([NH2+]c2nc(Nc3ccc(C#N)cc3)ncc2Cl)c(C)c1",
        "std_free_energy": 2.086557626724243,
        "relative_population": 0.19500690484886765
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]