[
  {
    "molid": "mol18867",
    "smiles": "Cc1ncc(-c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F)n1C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc(-c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F)n1C(C)C",
        "std_free_energy": -4.81032657623291,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ncc(-c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)[nH+]cc2F)n1C(C)C",
        "std_free_energy": -6.075995445251465,
        "relative_population": 0.06773105642984889
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1[nH+]cc(-c2nc(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F)n1C(C)C",
        "std_free_energy": -7.226828575134277,
        "relative_population": 0.21408602937260393
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncc(-c2nc([NH2+]c3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F)n1C(C)C",
        "std_free_energy": -6.5007429122924805,
        "relative_population": 0.1035746157216881
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ncc(-c2nc(Nc3ccc(C(=O)NCC[NH+](C)C)c(F)c3)ncc2F)n1C(C)C",
        "std_free_energy": -8.146142959594727,
        "relative_population": 0.5368358269354686
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1ncc(-c2[nH+]c(Nc3ccc(C(=O)NCCN(C)C)c(F)c3)ncc2F)n1C(C)C",
        "std_free_energy": -6.214238166809082,
        "relative_population": 0.07777247154039045
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]