[
  {
    "molid": "mol17693",
    "smiles": "N=C(N)NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N)NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -10.764419555664062,
        "relative_population": 0.14825380765376123
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC(=[NH2+])NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -12.1627779006958,
        "relative_population": 0.6002126845079173
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N=C(N)NCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3ccccc23)cc1",
        "std_free_energy": -11.247010231018066,
        "relative_population": 0.2402106860778505
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "NC(=[NH2+])NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc23)cc1",
        "std_free_energy": -12.760541915893555,
        "relative_population": 0.9999108194985077
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.91,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]