[
  {
    "molid": "mol21308",
    "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2cc([N+](=O)[O-])ccc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2nc2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -5.638639450073242,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(C)cc2[nH+]c2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -7.102966785430908,
        "relative_population": 0.49833734110845945
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "COc1cc(NS(C)(=O)=O)ccc1[NH2+]c1c2ccc(C)cc2nc2cc([N+](=O)[O-])ccc12",
        "std_free_energy": -7.02432918548584,
        "relative_population": 0.46065050854979206
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.03,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]