[
  {
    "molid": "mol21086",
    "smiles": "COc1ccc(C2(c3cccc(-c4cccnc4)c3)N=C(N)CS2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)N=C(N)CS2)cc1",
        "std_free_energy": -4.389772891998291,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc([C@]2(c3cccc(-c4cccnc4)c3)[NH+]=C(N)CS2)cc1",
        "std_free_energy": -4.550181865692139,
        "relative_population": 0.687509944275989
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc([C@]2(c3cccc(-c4ccc[nH+]c4)c3)N=C(N)CS2)cc1",
        "std_free_energy": -3.7616782188415527,
        "relative_population": 0.3124900557240109
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]