[
  {
    "molid": "mol17681",
    "smiles": "Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3nc12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cccc2c([NH2+]c3ccc(NS(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3nc12",
        "std_free_energy": -8.141639709472656,
        "relative_population": 0.16418525621310687
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCCN)cc3)c3ccc([N+](=O)[O-])cc3[nH+]c12",
        "std_free_energy": -8.037315368652344,
        "relative_population": 0.14791992211275046
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccc([N+](=O)[O-])cc3nc12",
        "std_free_energy": -9.549071311950684,
        "relative_population": 0.6707704679275898
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1cccc2c([NH2+]c3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccc([N+](=O)[O-])cc3nc12",
        "std_free_energy": -7.1230950355529785,
        "relative_population": 0.14229669008093518
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Cc1cccc2c(Nc3ccc(NS(=O)(=O)CCCC[NH3+])cc3)c3ccc([N+](=O)[O-])cc3[nH+]c12",
        "std_free_energy": -8.913079261779785,
        "relative_population": 0.8522658178096727
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.44,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]