[
  {
    "molid": "mol18408",
    "smiles": "Cc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CCN(C)CC1",
    "microspecies": [
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1cc(-c2cnc3cccc(-c4ccc(C[NH+]5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CCN(C)CC1",
        "std_free_energy": -5.092009544372559,
        "relative_population": 0.08956496859717478
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1cc(-c2cnc3cccc(-c4ccc(CN5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CC[NH+](C)CC1",
        "std_free_energy": -7.405514240264893,
        "relative_population": 0.9054834173871134
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "Cc1cc(-c2cnc3cccc(-c4ccc(C[NH+]5CCS(=O)(=O)CC5)cc4)c3n2)ccc1C(=O)N1CC[NH+](C)CC1",
        "std_free_energy": -3.5309557914733887,
        "relative_population": 0.9456636523336044
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 3.9,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]