[
  {
    "molid": "mol17967",
    "smiles": "CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O",
    "microspecies": [
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "CC(C)(NS(=O)(=O)c1ccc2c(Cl)c[nH+]c(N=C(N)N)c2c1)C(=O)[O-]",
        "std_free_energy": -9.049753189086914,
        "relative_population": 0.1914049961821463
      },
      {
        "id": "0_4",
        "charge": 0,
        "smiles": "CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc([NH+]=C(N)N)c2c1)C(=O)[O-]",
        "std_free_energy": -10.482836723327637,
        "relative_population": 0.8022939936149869
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)(NS(=O)(=O)c1ccc2c(Cl)c[nH+]c(N=C(N)N)c2c1)C(=O)O",
        "std_free_energy": -0.4643152952194214,
        "relative_population": 0.3525219592668859
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc([NH+]=C(N)N)c2c1)C(=O)O",
        "std_free_energy": -1.0382834672927856,
        "relative_population": 0.6258314515853705
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]