[
  {
    "molid": "mol18399",
    "smiles": "CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc([N+](=O)[O-])cc3nc12",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc([N+](=O)[O-])cc3nc12",
        "std_free_energy": -5.94468355178833,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CNC(=O)c1cccc2c([NH2+]c3ccc(NS(C)(=O)=O)cc3OC)c3ccc([N+](=O)[O-])cc3nc12",
        "std_free_energy": -5.993236541748047,
        "relative_population": 0.3883407508669364
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3ccc([N+](=O)[O-])cc3[nH+]c12",
        "std_free_energy": -6.407427787780762,
        "relative_population": 0.5876164411764511
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.71,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]