[
  {
    "molid": "mol14991",
    "smiles": "Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C",
        "std_free_energy": -4.366437911987305,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1noc(NS(=O)(=O)c2ccc([NH3+])cc2)c1C",
        "std_free_energy": 5.422730445861816,
        "relative_population": 0.3099706349641961
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]oc(NS(=O)(=O)c2ccc(N)cc2)c1C",
        "std_free_energy": 5.937557220458984,
        "relative_population": 0.18523972415204906
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1noc([NH2+]S(=O)(=O)c2ccc(N)cc2)c1C",
        "std_free_energy": 4.935066223144531,
        "relative_population": 0.504789640883755
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1noc([N-]S(=O)(=O)c2ccc(N)cc2)c1C",
        "std_free_energy": -10.154764175415039,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.16,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 4.62,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 4.1599998,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 5.0,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 4.8899998664856,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 4.15999984741211,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 5.333333333,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 1.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]