[
  {
    "molid": "mol17690",
    "smiles": "N=C(N)NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N)NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.781601905822754,
        "relative_population": 0.09702063906001389
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC(=[NH2+])NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -11.783960342407227,
        "relative_population": 0.7185836819217643
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N=C(N)NCCCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -10.391812324523926,
        "relative_population": 0.1785974067367532
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "NC(=[NH2+])NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -11.782843589782715,
        "relative_population": 0.9993451411096517
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.36,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]