[
  {
    "molid": "mol17082",
    "smiles": "CC#Cc1cncc(-c2cccc(C3(C4CC4)N=C(C)C(N)=N3)c2)c1",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC#Cc1c[nH+]cc(-c2cccc([C@]3(C4CC4)N=C(C)C(N)=N3)c2)c1",
        "std_free_energy": -1.1321663856506348,
        "relative_population": 0.3059808789535323
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC#Cc1cncc(-c2cccc([C@@]3(C4CC4)N=C(N)C(C)=[NH+]3)c2)c1",
        "std_free_energy": -1.3678109645843506,
        "relative_population": 0.3872874537487
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC#Cc1cncc(-c2cccc([C@]3(C4CC4)N=C(C)C(N)=[NH+]3)c2)c1",
        "std_free_energy": -1.1346170902252197,
        "relative_population": 0.30673166729776763
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CC#Cc1cncc(-c2cccc([C@]3(C4CC4)[NH+]=C(C)C(N)=[NH+]3)c2)c1",
        "std_free_energy": 7.267550945281982,
        "relative_population": 0.9009500799464669
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC#Cc1c[nH+]cc(-c2cccc([C@]3(C4CC4)N=C(C)C(N)=[NH+]3)c2)c1",
        "std_free_energy": 9.821057319641113,
        "relative_population": 0.07010144985886622
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.8,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]