[
  {
    "molid": "mol18712",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Cc1c2ccccc2nc2cc([N+](=O)[O-])ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Cc1c2ccccc2nc2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -6.110332489013672,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cc([NH2+]S(C)(=O)=O)ccc1Cc1c2ccccc2nc2cc([N+](=O)[O-])ccc12",
        "std_free_energy": 0.05320282280445099,
        "relative_population": 0.6064591326553901
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Cc1c2ccccc2[nH+]c2cc([N+](=O)[O-])ccc12",
        "std_free_energy": 0.4856552481651306,
        "relative_population": 0.39354086734460997
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.72,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]