[
  {
    "molid": "mol18870",
    "smiles": "Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)n1C(C)C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)n1C(C)C",
        "std_free_energy": -5.857990264892578,
        "relative_population": 1.0
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3)n2)n1C(C)C",
        "std_free_energy": -7.087769508361816,
        "relative_population": 0.6863486565462685
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1[nH+]cc(-c2ccnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)n2)n1C(C)C",
        "std_free_energy": -6.05790901184082,
        "relative_population": 0.2450654328602432
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]