[
  {
    "molid": "mol18868",
    "smiles": "Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)ncc2F)n1C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)ncc2F)n1C(C)C",
        "std_free_energy": -4.278979778289795,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1[nH+]cc(-c2nc(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)ncc2F)n1C(C)C",
        "std_free_energy": -7.251328945159912,
        "relative_population": 0.22254437274845434
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)[nH+]cc2F)n1C(C)C",
        "std_free_energy": -5.964250564575195,
        "relative_population": 0.06143920376622742
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncc(-c2[nH+]c(Nc3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)ncc2F)n1C(C)C",
        "std_free_energy": -6.193200588226318,
        "relative_population": 0.07724623315740359
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1ncc(-c2nc([NH2+]c3ccc(C(=O)N4CC[C@H](N(C)C)C4)cc3)ncc2F)n1C(C)C",
        "std_free_energy": -6.4345598220825195,
        "relative_population": 0.09833277470885807
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@H]([NH+](C)C)C4)cc3)ncc2F)n1C(C)C",
        "std_free_energy": -8.138581275939941,
        "relative_population": 0.5404374156190566
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]