[
  {
    "molid": "mol21174",
    "smiles": "NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2CNCc2ccccn2)cs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2CNCc2ccccn2)cs1",
        "std_free_energy": -4.664233207702637,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2C[NH2+]Cc2ccccn2)cs1",
        "std_free_energy": -6.77849006652832,
        "relative_population": 0.9565759079512279
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2ccccc2CNCc2ccccn2)cs1",
        "std_free_energy": 0.6472623348236084,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]