[
  {
    "molid": "mol566",
    "smiles": "CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2",
        "std_free_energy": -6.57318115234375,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1[nH+]cc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2",
        "std_free_energy": -1.863811731338501,
        "relative_population": 0.5419854439668382
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)[NH2+]2",
        "std_free_energy": -1.695473551750183,
        "relative_population": 0.4580145560331617
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.68,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Hunt"
      }
    ]
  }
]