[
  {
    "molid": "mol18242",
    "smiles": "N=C(Nc1nsc2ccccc12)c1ccccc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "N=C(Nc1nsc2ccccc12)c1ccccc1",
        "std_free_energy": -5.22186803817749,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "N=C(Nc1[nH+]sc2ccccc12)c1ccccc1",
        "std_free_energy": -1.1594218015670776,
        "relative_population": 0.06223152661415277
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "[NH2+]=C(Nc1nsc2ccccc12)c1ccccc1",
        "std_free_energy": -3.872063159942627,
        "relative_population": 0.9377684733858472
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]