[
  {
    "molid": "mol618",
    "smiles": "CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O",
        "std_free_energy": -4.28178071975708,
        "relative_population": 0.8518697853363714
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "CN1C(C(=O)Nc2cccc[nH+]2)=C([O-])c2ccccc2S1(=O)=O",
        "std_free_energy": -2.531575918197632,
        "relative_population": 0.1480024576659576
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[NH+]1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O",
        "std_free_energy": 4.312142372131348,
        "relative_population": 0.24110970228408024
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN1C(C(=O)Nc2cccc[nH+]2)=C(O)c2ccccc2S1(=O)=O",
        "std_free_energy": 3.1655592918395996,
        "relative_population": 0.7588735072647066
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN1C(C(=O)Nc2ccccn2)=C([O-])c2ccccc2S1(=O)=O",
        "std_free_energy": -5.495057106018066,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.07,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.3,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.43,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 1.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 1.88,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 2.17,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]