[
  {
    "molid": "mol7012",
    "smiles": "Cc1ncc(C(=O)O)c(N)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)c(C(=O)[O-])c[nH+]1",
        "std_free_energy": -7.609799385070801,
        "relative_population": 0.36913112413767907
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ncc(C(=O)[O-])c(N)[nH+]1",
        "std_free_energy": -6.331958770751953,
        "relative_population": 0.10285408327413342
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "Cc1ncc(C(=O)[O-])c([NH3+])n1",
        "std_free_energy": -7.893774509429932,
        "relative_population": 0.49035374305496354
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N)c(C(=O)O)c[nH+]1",
        "std_free_energy": 2.05413556098938,
        "relative_population": 0.44688348814581785
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ncc(C(=O)O)c([NH3+])n1",
        "std_free_energy": 2.989887237548828,
        "relative_population": 0.17530831629487673
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1ncc(C(=O)O)c(N)[nH+]1",
        "std_free_energy": 2.2372307777404785,
        "relative_population": 0.37211490499336886
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ncc(C(=O)[O-])c(N)n1",
        "std_free_energy": -9.492332458496094,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.28,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.14,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.14000010490417,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]