[
  {
    "molid": "mol21665",
    "smiles": "C/N=C(\\NC#N)Nc1cccc(-c2csc(N=C(N)N)n2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C/N=C(\\NC#N)Nc1cccc(-c2csc(N=C(N)N)n2)c1",
        "std_free_energy": -5.140702247619629,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C/[NH+]=C(\\NC#N)Nc1cccc(-c2csc(N=C(N)N)n2)c1",
        "std_free_energy": -3.658383846282959,
        "relative_population": 0.0647936473969111
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "C/N=C(\\NC#N)Nc1cccc(-c2csc([NH+]=C(N)N)n2)c1",
        "std_free_energy": -6.32238245010376,
        "relative_population": 0.9300200716884455
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]