[
  {
    "molid": "mol21353",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2nc2c(C)cccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2nc2c(C)cccc12",
        "std_free_energy": -5.200881004333496,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2cccc(C)c2nc2c(C)cccc12",
        "std_free_energy": -7.372546672821045,
        "relative_population": 0.2225349381810708
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2cccc(C)c2[nH+]c2c(C)cccc12",
        "std_free_energy": -8.593055725097656,
        "relative_population": 0.7541514177085578
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.91,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]