[
  {
    "molid": "mol21362",
    "smiles": "COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc(Cl)cc3nc2c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc(Cl)cc3nc2c1",
        "std_free_energy": -5.275500774383545,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3ccc(Cl)cc3[nH+]c2c1",
        "std_free_energy": -8.415773391723633,
        "relative_population": 0.4617766988673913
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1ccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3)c3ccc(Cl)cc3nc2c1",
        "std_free_energy": -8.512994766235352,
        "relative_population": 0.5089260967402
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]