[
  {
    "molid": "mol21201",
    "smiles": "O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1",
    "microspecies": [
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc(O)c(O)c(C(=O)[O-])n1",
        "std_free_energy": -10.299848556518555,
        "relative_population": 0.9910796845004398
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc(O)c([O-])c(C(=O)[O-])n1",
        "std_free_energy": -3.837702989578247,
        "relative_population": 0.5082836794902866
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "O=C(NCc1ccccc1Cl)Nc1ccsc1-c1nc([O-])c(O)c(C(=O)[O-])n1",
        "std_free_energy": -3.8042826652526855,
        "relative_population": 0.4915773937499582
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.6,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]