[
  {
    "molid": "mol4218",
    "smiles": "Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1",
        "std_free_energy": -7.5360517501831055,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc[nH+]c(NS(=O)(=O)c2ccc(N)cc2)n1",
        "std_free_energy": 4.836263656616211,
        "relative_population": 0.1501043310403063
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccnc([NH2+]S(=O)(=O)c2ccc(N)cc2)n1",
        "std_free_energy": 4.141447067260742,
        "relative_population": 0.30071025162408904
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)[nH+]1",
        "std_free_energy": 4.984401226043701,
        "relative_population": 0.1294368378001742
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)n1",
        "std_free_energy": 3.80793833732605,
        "relative_population": 0.4197485795354305
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc[nH+]c(NS(=O)(=O)c2ccc(N)cc2)[nH+]1",
        "std_free_energy": 21.278076171875,
        "relative_population": 0.1337802115105204
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "Cc1cc[nH+]c(NS(=O)(=O)c2ccc([NH3+])cc2)n1",
        "std_free_energy": 21.136022567749023,
        "relative_population": 0.15420021336949466
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "Cc1cc[nH+]c([NH2+]S(=O)(=O)c2ccc(N)cc2)n1",
        "std_free_energy": 21.025381088256836,
        "relative_population": 0.17224077013559405
      },
      {
        "id": "2_4",
        "charge": 2,
        "smiles": "Cc1ccnc([NH2+]S(=O)(=O)c2ccc(N)cc2)[nH+]1",
        "std_free_energy": 21.059968948364258,
        "relative_population": 0.1663851803845811
      },
      {
        "id": "2_5",
        "charge": 2,
        "smiles": "Cc1ccnc([NH2+]S(=O)(=O)c2ccc([NH3+])cc2)n1",
        "std_free_energy": 20.82162857055664,
        "relative_population": 0.21116627198528706
      },
      {
        "id": "2_6",
        "charge": 2,
        "smiles": "Cc1ccnc(NS(=O)(=O)c2ccc([NH3+])cc2)[nH+]1",
        "std_free_energy": 21.085275650024414,
        "relative_population": 0.1622273526145227
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1",
        "std_free_energy": -6.876793384552002,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.06,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.84,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 6.59,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.5900002,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.98,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.88000011444092,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.01000022888184,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.84000015258789,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 7.05999994277954,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 11.9200000762939,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 6.89,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.22,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.08,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.0799999,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]