[
  {
    "molid": "mol4093",
    "smiles": "Nc1ccnc(S)n1",
    "microspecies": [
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Nc1ccnc(S)n1",
        "std_free_energy": -7.553480625152588,
        "relative_population": 0.9999380240901705
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Nc1ccnc(S)[nH+]1",
        "std_free_energy": 1.9477648735046387,
        "relative_population": 0.3447426655872674
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH3+]c1ccnc(S)n1",
        "std_free_energy": 1.914505124092102,
        "relative_population": 0.35640153098338384
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Nc1cc[nH+]c(S)n1",
        "std_free_energy": 2.090601921081543,
        "relative_population": 0.29885580342934875
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "Nc1ccnc([S-])n1",
        "std_free_energy": 1.2108442783355713,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 10.66,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 10.63,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 10.6300001144409,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 10.58,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "AttenGpKa training set"
      },
      {
        "pka_value": 3.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "IUPAC digitized pKa"
      },
      {
        "pka_value": 3.32,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 3.3199999332428,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 3.28999996185303,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      },
      {
        "pka_value": 1.6599999666214,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "QSARToolbox"
      }
    ]
  }
]