[
  {
    "molid": "mol19674",
    "smiles": "CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1",
        "std_free_energy": -5.181460380554199,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC#Cc1c[nH+]cc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)N=C(N)c4c(F)cccc43)c2)c1",
        "std_free_energy": -3.0877761840820312,
        "relative_population": 0.11175998882905089
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC#Cc1cncc(-c2cccc([C@@]3(c4cc(C)c(=O)n(CC)c4)[NH+]=C(N)c4c(F)cccc43)c2)c1",
        "std_free_energy": -5.1606645584106445,
        "relative_population": 0.8882400111709491
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]