[
  {
    "molid": "mol17671",
    "smiles": "NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -7.880718231201172,
        "relative_population": 0.15155654985257583
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.354330062866211,
        "relative_population": 0.661540134268018
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.003531455993652,
        "relative_population": 0.1713609321580177
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -6.919521808624268,
        "relative_population": 0.17213679485233488
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "[NH3+]CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.478028297424316,
        "relative_population": 0.8179457126312247
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.33,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]