[
  {
    "molid": "mol21184",
    "smiles": "NS(=O)(=O)c1cc(C(=O)c2ccc(CNCc3ccccc3)cc2)cs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc(C(=O)c2ccc(CNCc3ccccc3)cc2)cs1",
        "std_free_energy": -4.22261905670166,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1cc(C(=O)c2ccc(C[NH2+]Cc3ccccc3)cc2)cs1",
        "std_free_energy": -7.4156060218811035,
        "relative_population": 0.972707451090071
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc(C(=O)c2ccc(CNCc3ccccc3)cc2)cs1",
        "std_free_energy": 1.4918632507324219,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.35,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 7.64,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]