[
  {
    "molid": "mol21222",
    "smiles": "NC/C(=N\\O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC/C(=N\\O)c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1",
        "std_free_energy": -4.493213176727295,
        "relative_population": 0.9147247420311525
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "[NH3+]C/C(=N\\[O-])c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1",
        "std_free_energy": -2.120474338531494,
        "relative_population": 0.08527525796884748
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "NC/C(=N\\[O-])c1ccc(Sc2cc(F)cc(C3CCOCC3)c2)cc1",
        "std_free_energy": 4.87031888961792,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 11.5,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]