[
  {
    "molid": "mol3998",
    "smiles": "Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2cnccn2)cc1",
        "std_free_energy": -6.641773700714111,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2c[nH+]ccn2)cc1",
        "std_free_energy": 6.073566913604736,
        "relative_population": 0.1635893788990813
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccc(S(=O)(=O)Nc2cnccn2)cc1",
        "std_free_energy": 4.897714614868164,
        "relative_population": 0.5301774700475316
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)[NH2+]c2cnccn2)cc1",
        "std_free_energy": 5.721370697021484,
        "relative_population": 0.2326547784937232
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1ccc(S(=O)(=O)Nc2cncc[nH+]2)cc1",
        "std_free_energy": 6.872575283050537,
        "relative_population": 0.07357837255966398
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccc(S(=O)(=O)[N-]c2cnccn2)cc1",
        "std_free_energy": -7.466132164001465,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.04,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.40000009536743,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.78,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 1.77,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      }
    ]
  }
]