[
  {
    "molid": "mol17091",
    "smiles": "CC1=NC(c2ccc(F)cc2)(c2cccc(-c3cccnc3)c2)N=C1N",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC1=[NH+][C@](c2ccc(F)cc2)(c2cccc(-c3cccnc3)c2)N=C1N",
        "std_free_energy": -1.8226958513259888,
        "relative_population": 0.30412672476561997
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC1=N[C@](c2ccc(F)cc2)(c2cccc(-c3ccc[nH+]c3)c2)N=C1N",
        "std_free_energy": -2.259359359741211,
        "relative_population": 0.4706468291234007
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CC1=N[C@](c2ccc(F)cc2)(c2cccc(-c3cccnc3)c2)[NH+]=C1N",
        "std_free_energy": -1.522357702255249,
        "relative_population": 0.22522644611097933
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "CC1=[NH+][C@](c2ccc(F)cc2)(c2cccc(-c3cccnc3)c2)[NH+]=C1N",
        "std_free_energy": 6.393913269042969,
        "relative_population": 0.890371757359704
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CC1=N[C@](c2ccc(F)cc2)(c2cccc(-c3ccc[nH+]c3)c2)[NH+]=C1N",
        "std_free_energy": 8.948198318481445,
        "relative_population": 0.06922444356578987
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]