[
  {
    "molid": "mol17081",
    "smiles": "CC#Cc1cncc(-c2cc(C3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC#Cc1cncc(-c2cc([C@@]3(C4CC4)N=C(N)C(C)=[NH+]3)ccc2O)c1",
        "std_free_energy": -0.9555640816688538,
        "relative_population": 0.3907390915670378
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC#Cc1cncc(-c2cc([C@]3(C4CC4)N=C(C)C(N)=[NH+]3)ccc2O)c1",
        "std_free_energy": -0.5693807601928711,
        "relative_population": 0.26556422958919
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CC#Cc1c[nH+]cc(-c2cc([C@]3(C4CC4)N=C(C)C(N)=N3)ccc2O)c1",
        "std_free_energy": -0.8257794380187988,
        "relative_population": 0.3431801090452308
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC#Cc1c[nH+]cc(-c2cc([C@]3(C4CC4)N=C(C)C(N)=[NH+]3)ccc2O)c1",
        "std_free_energy": 7.94210147857666,
        "relative_population": 0.18670681147302903
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC#Cc1cncc(-c2cc([C@]3(C4CC4)[NH+]=C(C)C(N)=[NH+]3)ccc2O)c1",
        "std_free_energy": 6.573434829711914,
        "relative_population": 0.7337777444365942
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]