[
  {
    "molid": "mol17697",
    "smiles": "CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3nc2c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1",
        "std_free_energy": -9.347180366516113,
        "relative_population": 0.12107691628375675
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2c([NH2+]c3ccc(NS(=O)(=O)CCNC(=N)N)cc3)c3ccc([N+](=O)[O-])cc3nc2c1",
        "std_free_energy": -9.907356262207031,
        "relative_population": 0.2120033149487618
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCNC(N)=[NH2+])cc3)c3ccc([N+](=O)[O-])cc3nc2c1",
        "std_free_energy": -11.01801586151123,
        "relative_population": 0.6437184946332066
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC(=O)Nc1ccc2c(Nc3ccc(NS(=O)(=O)CCNC(N)=[NH2+])cc3)c3ccc([N+](=O)[O-])cc3[nH+]c2c1",
        "std_free_energy": -11.14323616027832,
        "relative_population": 0.9996342664118876
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.55,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]