[
  {
    "molid": "mol17688",
    "smiles": "N=C(N)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(N)NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.265323638916016,
        "relative_population": 0.11844275318586332
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC(=[NH2+])NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -11.005806922912598,
        "relative_population": 0.6751352440548717
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "N=C(N)NCCS(=O)(=O)Nc1ccc([NH2+]c2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -9.719558715820312,
        "relative_population": 0.18654356891268248
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "NC(=[NH2+])NCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc([N+](=O)[O-])ccc23)cc1",
        "std_free_energy": -11.138139724731445,
        "relative_population": 0.9993409298638192
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.26,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]