[
  {
    "molid": "mol17686",
    "smiles": "NCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NCC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -7.4012064933776855,
        "relative_population": 0.23143960044126627
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "[NH3+]CC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.25033187866211,
        "relative_population": 0.5410135471889805
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NCC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -7.306390762329102,
        "relative_population": 0.21050369432684024
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "[NH3+]CC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -7.490545749664307,
        "relative_population": 0.892789829990866
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "[NH3+]CC(=O)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -5.2407636642456055,
        "relative_population": 0.09411986363387005
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.34,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]