[
  {
    "molid": "mol17689",
    "smiles": "N=C(N)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N)NCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -10.249462127685547,
        "relative_population": 0.21446764771147406
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "N=C(N)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.558528900146484,
        "relative_population": 0.10747149750606978
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "NC(=[NH2+])NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -11.3773775100708,
        "relative_population": 0.662535593767006
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "NC(=[NH2+])NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -11.42691421508789,
        "relative_population": 0.9993587076169193
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.34,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]