[
  {
    "molid": "mol7270",
    "smiles": "CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": -5.382330417633057,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCCc1nc(N)[nH+]c(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": -4.2085280418396,
        "relative_population": 0.1004316414373048
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCCc1nc(N)nc([NH3+])c1-c1ccc(Cl)cc1",
        "std_free_energy": -4.719854354858398,
        "relative_population": 0.16746989845251006
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": -5.804447174072266,
        "relative_population": 0.49541532124608845
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCCc1nc([NH3+])nc(N)c1-c1ccc(Cl)cc1",
        "std_free_energy": -5.065773010253906,
        "relative_population": 0.23668313886409673
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.35,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 7.34999990463257,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]