[
  {
    "molid": "mol17687",
    "smiles": "NCCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "[NH3+]CCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.354588508605957,
        "relative_population": 0.6477345552209395
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -7.989874839782715,
        "relative_population": 0.16546625993980943
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NCCC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -7.983636379241943,
        "relative_population": 0.16443721836137143
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.80284309387207,
        "relative_population": 0.8678521132273775
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]CCC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -6.8734941482543945,
        "relative_population": 0.12604920896648927
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.35,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]