[
  {
    "molid": "mol4146",
    "smiles": "Nc1cnc(S)nc1N",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Nc1cnc(S)nc1N",
        "std_free_energy": -7.216655731201172,
        "relative_population": 0.9999556851723524
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1cnc(S)[nH+]c1N",
        "std_free_energy": 2.4939303398132324,
        "relative_population": 0.2000029674196946
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1nc(S)ncc1[NH3+]",
        "std_free_energy": 1.713667631149292,
        "relative_population": 0.43641556153402244
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Nc1cnc(S)nc1[NH3+]",
        "std_free_energy": 2.468186140060425,
        "relative_population": 0.20521873356156886
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Nc1c[nH+]c(S)nc1N",
        "std_free_energy": 2.7283151149749756,
        "relative_population": 0.15821382301897982
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1cnc([S-])nc1N",
        "std_free_energy": 1.4223812818527222,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.42,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.39,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.93,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 2.96,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 2.9300000667572,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.41999995708466,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]