[
  {
    "molid": "mol19689",
    "smiles": "NC1=NC(c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "NC1=N[C@@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21",
        "std_free_energy": -6.537907600402832,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "NC1=N[C@@](c2cc[nH+]cc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21",
        "std_free_energy": -3.252401113510132,
        "relative_population": 0.3526623773587286
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "NC1=N[C@@](c2ccncc2)(c2cccc(-c3cnc[nH+]c3)c2)c2cccc(F)c21",
        "std_free_energy": -1.755367636680603,
        "relative_population": 0.07892339388499249
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "NC1=[NH+][C@@](c2ccncc2)(c2cccc(-c3cncnc3)c2)c2cccc(F)c21",
        "std_free_energy": -3.7297403812408447,
        "relative_population": 0.568414228756279
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]