[
  {
    "molid": "mol17699",
    "smiles": "N=C(N)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC(=[NH2+])NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -11.635579109191895,
        "relative_population": 0.8100015823249664
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C(N)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -8.981574058532715,
        "relative_population": 0.05699885332306628
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N=C(N)NCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccc([N+](=O)[O-])cc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.780915260314941,
        "relative_population": 0.12676973775429093
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "NC(=[NH2+])NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc([N+](=O)[O-])cc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -11.095927238464355,
        "relative_population": 0.9997408444518356
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.68,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]