[
  {
    "molid": "mol3971",
    "smiles": "CC(=O)c1nccnc1N=CN",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(=O)c1nccnc1N=CN",
        "std_free_energy": -7.081330299377441,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)c1nccnc1[NH+]=CN",
        "std_free_energy": -0.8936063647270203,
        "relative_population": 0.22508583158718534
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)c1[nH+]ccnc1N=CN",
        "std_free_energy": -1.3006441593170166,
        "relative_population": 0.33816014930244265
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(=O)c1ncc[nH+]c1N=CN",
        "std_free_energy": -1.5564947128295898,
        "relative_population": 0.4367540191103721
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.49,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.48999977111816,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.51,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]