[
  {
    "molid": "mol16109",
    "smiles": "CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CC(=O)N(C)C(=N)N3)s2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CC(=O)N(C)C(=N)N3)s2)c1",
        "std_free_energy": -5.1722917556762695,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC#Cc1c[nH+]cc(-c2cc(Cl)c([C@]3(C)CC(=O)N(C)C(=N)N3)s2)c1",
        "std_free_energy": -2.8287534713745117,
        "relative_population": 0.5907862369139247
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CC(=O)N(C)C(=[NH2+])N3)s2)c1",
        "std_free_energy": -2.4615368843078613,
        "relative_population": 0.4092137630860752
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]