[
  {
    "molid": "mol21391",
    "smiles": "CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCCC(C)C4)n3)cc2)C1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCC[C@H](C)C4)n3)cc2)C1=O",
        "std_free_energy": -4.0060954093933105,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(C[NH+]4CCC[C@H](C)C4)n3)cc2)C1=O",
        "std_free_energy": -8.459404945373535,
        "relative_population": 0.9400362212480047
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CC(C)CN1C(=O)CN(Cc2ccc(-c3ccc(F)c(CN4CCC[C@H](C)C4)[nH+]3)cc2)C1=O",
        "std_free_energy": -5.7072272300720215,
        "relative_population": 0.059963778751995295
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]