[
  {
    "molid": "mol19672",
    "smiles": "CCn1cc([C@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1cc([C@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O",
        "std_free_energy": -6.255301475524902,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCn1cc([C@]2(c3cccc(NC(=O)c4ccc(Cl)cn4)c3)[NH+]=C(N)c3c(F)cccc32)cc(C)c1=O",
        "std_free_energy": -4.622249603271484,
        "relative_population": 0.9427764309937401
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCn1cc([C@]2(c3cccc(NC(=O)c4ccc(Cl)c[nH+]4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O",
        "std_free_energy": -1.820386290550232,
        "relative_population": 0.05722356900625991
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]