[
  {
    "molid": "mol21306",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(OC)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2nc2c(OC)cccc12",
        "std_free_energy": -5.348191261291504,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc(Cl)cc2nc2c(OC)cccc12",
        "std_free_energy": -7.897078990936279,
        "relative_population": 0.5647828328923609
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Cl)cc2[nH+]c2c(OC)cccc12",
        "std_free_energy": -7.5373358726501465,
        "relative_population": 0.39413684542560257
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.79,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]