[
  {
    "molid": "mol17513",
    "smiles": "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1",
        "std_free_energy": -5.056031227111816,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([NH2+]S(=O)(=O)c2ccc(N)cc2)no1",
        "std_free_energy": 4.8759765625,
        "relative_population": 0.41801595761918375
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(NS(=O)(=O)c2ccc(N)cc2)[nH+]o1",
        "std_free_energy": 5.634983062744141,
        "relative_population": 0.1956863471276615
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(NS(=O)(=O)c2ccc([NH3+])cc2)no1",
        "std_free_energy": 4.954887866973877,
        "relative_population": 0.3862976952531547
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1cc([N-]S(=O)(=O)c2ccc(N)cc2)no1",
        "std_free_energy": -7.869786739349365,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.05,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.80000019073486,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.51,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.67,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]