[
  {
    "molid": "mol17450",
    "smiles": "CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O",
        "std_free_energy": -3.8495121002197266,
        "relative_population": 0.6957167150566249
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2sccc2S1(=O)=O",
        "std_free_energy": -3.0219624042510986,
        "relative_population": 0.30411102936908946
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O",
        "std_free_energy": 4.4340667724609375,
        "relative_population": 0.3772149380423906
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1C(C(=O)Nc2cccc[nH+]2)=C(O)c2sccc2S1(=O)=O",
        "std_free_energy": 3.9328794479370117,
        "relative_population": 0.6226611541133272
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O",
        "std_free_energy": -6.0301289558410645,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.95,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.69,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.1,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]