[
  {
    "molid": "mol10642",
    "smiles": "CCc1ccc(C(=O)O)nc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1ccc(C(=O)O)nc1",
        "std_free_energy": -5.647912502288818,
        "relative_population": 0.10206301053586364
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CCc1ccc(C(=O)[O-])[nH+]c1",
        "std_free_energy": -7.822422027587891,
        "relative_population": 0.8979369894641362
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CCc1ccc(C(=O)[O-])nc1",
        "std_free_energy": -9.55031967163086,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.94,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.86,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.8600001,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.8600001335144,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]