[
  {
    "molid": "mol21084",
    "smiles": "COc1cccc(-c2cccc(C3(c4ccncc4)N=C(N)CS3)c2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1cccc(-c2cccc([C@@]3(c4ccncc4)N=C(N)CS3)c2)c1",
        "std_free_energy": -4.544969081878662,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1cccc(-c2cccc([C@@]3(c4cc[nH+]cc4)N=C(N)CS3)c2)c1",
        "std_free_energy": -3.928663492202759,
        "relative_population": 0.19662490077436715
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1cccc(-c2cccc([C@@]3(c4ccncc4)[NH+]=C(N)CS3)c2)c1",
        "std_free_energy": -5.336187362670898,
        "relative_population": 0.803375099225633
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]