[
  {
    "molid": "mol4254",
    "smiles": "Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1",
        "std_free_energy": -5.0734968185424805,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nnc([NH2+]S(=O)(=O)c2ccc(N)cc2)s1",
        "std_free_energy": 5.887727737426758,
        "relative_population": 0.26862524083371137
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]nc(NS(=O)(=O)c2ccc(N)cc2)s1",
        "std_free_energy": 6.179059982299805,
        "relative_population": 0.20073487482113084
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1nnc(NS(=O)(=O)c2ccc([NH3+])cc2)s1",
        "std_free_energy": 5.492538928985596,
        "relative_population": 0.3988183539393823
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1n[nH+]c(NS(=O)(=O)c2ccc(N)cc2)s1",
        "std_free_energy": 6.59959602355957,
        "relative_population": 0.13182153040577557
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Cc1nnc([N-]S(=O)(=O)c2ccc(N)cc2)s1",
        "std_free_energy": -7.33255672454834,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.45,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 5.46,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 5.22,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 5.29,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 2.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.19,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.1900001,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 1.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "AttenGpKa training set"
      }
    ]
  }
]