[
  {
    "molid": "mol31908",
    "smiles": "CN1/C(=C(\\O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1/C(=C(\\O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O",
        "std_free_energy": -3.864464282989502,
        "relative_population": 0.48496375084232946
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN1/C(=C(\\[O-])Nc2cccc[nH+]2)C(=O)c2sccc2S1(=O)=O",
        "std_free_energy": -3.8238489627838135,
        "relative_population": 0.46566143112122393
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "CN1/C(=C(\\[O-])Nc2ccccn2)C(=O)c2sccc2S1(=O)=O",
        "std_free_energy": -4.9080352783203125,
        "relative_population": 0.9742013369615868
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      }
    ]
  }
]