[
  {
    "molid": "mol17691",
    "smiles": "N=C(N)NCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=[NH2+])NCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -11.709264755249023,
        "relative_population": 0.6723136631899046
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "N=C(N)NCCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -10.559473037719727,
        "relative_population": 0.212923569950908
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N=C(N)NCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.867557525634766,
        "relative_population": 0.10659299138461101
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=[NH2+])NCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -11.688899993896484,
        "relative_population": 0.9996878893350598
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.36,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]