[
  {
    "molid": "mol17672",
    "smiles": "NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.207576751708984,
        "relative_population": 0.16403828567080658
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.63172435760498,
        "relative_population": 0.6814667467126917
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.033271789550781,
        "relative_population": 0.13779883270853632
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "[NH3+]CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.19827938079834,
        "relative_population": 0.8219111668517372
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "[NH3+]CCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -7.631161212921143,
        "relative_population": 0.17148814722305603
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.34,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]