[
  {
    "molid": "mol18866",
    "smiles": "Cc1ncc(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)ncc2F)n1C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)ncc2F)n1C(C)C",
        "std_free_energy": -4.172694206237793,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ncc(-c2nc([NH2+]c3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)ncc2F)n1C(C)C",
        "std_free_energy": -6.5984320640563965,
        "relative_population": 0.09293333532225564
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncc(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)[nH+]cc2F)n1C(C)C",
        "std_free_energy": -6.086803913116455,
        "relative_population": 0.05571527022848436
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncc(-c2[nH+]c(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)ncc2F)n1C(C)C",
        "std_free_energy": -6.55696439743042,
        "relative_population": 0.08915841621828635
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1[nH+]cc(-c2nc(Nc3ccc(C(=O)NC4CCN(C)CC4)c(F)c3)ncc2F)n1C(C)C",
        "std_free_energy": -7.25070858001709,
        "relative_population": 0.1784233197303388
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1ncc(-c2nc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)c(F)c3)ncc2F)n1C(C)C",
        "std_free_energy": -8.436056137084961,
        "relative_population": 0.5837696585006349
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]