[
  {
    "molid": "mol21195",
    "smiles": "NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3ccccn3)cc2)cs1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3ccccn3)cc2)cs1",
        "std_free_energy": -4.573652267456055,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(C[NH2+]Cc3ccccn3)cc2)cs1",
        "std_free_energy": -6.847144603729248,
        "relative_population": 0.9488826633548348
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]S(=O)(=O)c1cc(S(=O)(=O)c2ccc(C[NH2+]Cc3ccccn3)cc2)cs1",
        "std_free_energy": 3.256196975708008,
        "relative_population": 0.37693855726077347
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(C[NH2+]Cc3cccc[nH+]3)cc2)cs1",
        "std_free_energy": 2.7851788997650146,
        "relative_population": 0.6037138165679815
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "[NH-]S(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3ccccn3)cc2)cs1",
        "std_free_energy": 0.34463202953338623,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.92,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.25,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.55,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]