[
  {
    "molid": "mol7289",
    "smiles": "CCOC(=O)c1cnc(N)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOC(=O)c1cnc(N)nc1N",
        "std_free_energy": -7.002653121948242,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOC(=O)c1cnc([NH3+])nc1N",
        "std_free_energy": -0.38262563943862915,
        "relative_population": 0.36510547457530695
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOC(=O)c1c[nH+]c(N)nc1N",
        "std_free_energy": -0.3135441839694977,
        "relative_population": 0.34073492461019633
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOC(=O)c1cnc(N)nc1[NH3+]",
        "std_free_energy": 0.32326433062553406,
        "relative_population": 0.18024126476461866
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCOC(=O)c1cnc(N)[nH+]c1N",
        "std_free_energy": 0.7820788025856018,
        "relative_population": 0.11391833604987801
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.07,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.69999980926514,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]