[
  {
    "molid": "mol17698",
    "smiles": "CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3nc2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1",
        "std_free_energy": -9.522083282470703,
        "relative_population": 0.1400996546904637
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCNC(N)=[NH2+])cc3)c3ccc([N+](=O)[O-])cc3nc2c1",
        "std_free_energy": -10.81544303894043,
        "relative_population": 0.5106649730133773
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2c([NH2+]c3ccc(NS(=O)(=O)CCCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3nc2c1",
        "std_free_energy": -10.38818359375,
        "relative_population": 0.3331038488872851
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCCNC(N)=[NH2+])cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1",
        "std_free_energy": -11.58798599243164,
        "relative_population": 0.9996718701008684
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.58,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]