[
  {
    "molid": "mol21232",
    "smiles": "Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1",
        "std_free_energy": -6.626946449279785,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(C)c(Nc2cc[nH+]c(Nc3ccc(C#N)cc3)n2)c(C)c1",
        "std_free_energy": -1.846606731414795,
        "relative_population": 0.344458934960079
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(C)c(Nc2ccnc([NH2+]c3ccc(C#N)cc3)n2)c(C)c1",
        "std_free_energy": -1.2510334253311157,
        "relative_population": 0.1898817624219845
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)[nH+]2)c(C)c1",
        "std_free_energy": -1.4869972467422485,
        "relative_population": 0.24041471152558155
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(C)c([NH2+]c2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1",
        "std_free_energy": -1.421818733215332,
        "relative_population": 0.22524459109235498
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]