[
  {
    "molid": "mol19676",
    "smiles": "Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc([C@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=O",
        "std_free_energy": -5.984572410583496,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc([C@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)c3c(F)cccc32)cn(C)c1=O",
        "std_free_energy": -4.038731575012207,
        "relative_population": 0.922743632801402
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc([C@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)c3c(F)cccc32)cn(C)c1=O",
        "std_free_energy": -1.5585094690322876,
        "relative_population": 0.077256367198598
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]