[
  {
    "molid": "mol19452",
    "smiles": "CCOc1cc(CN2CCC(NC(=O)c3ccc(N)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1cc(CN2CCC(NC(=O)c3ccc(N)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1",
        "std_free_energy": -4.397743225097656,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1cc(C[NH+]2CCC(NC(=O)c3ccc(N)nc3)CC2)cc(OCC)c1-c1ccc(F)cc1",
        "std_free_energy": -8.665314674377441,
        "relative_population": 0.8405556604619319
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1cc(CN2CCC(NC(=O)c3ccc([NH3+])nc3)CC2)cc(OCC)c1-c1ccc(F)cc1",
        "std_free_energy": -6.552928447723389,
        "relative_population": 0.10166437503421336
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOc1cc(CN2CCC(NC(=O)c3ccc(N)[nH+]c3)CC2)cc(OCC)c1-c1ccc(F)cc1",
        "std_free_energy": -5.987893581390381,
        "relative_population": 0.057779964503854725
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.86,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]