[
  {
    "molid": "mol19456",
    "smiles": "CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1",
        "std_free_energy": -4.377674102783203,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1cc(CN2CCC(NC(=O)c3c[nH+]cc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1",
        "std_free_energy": -5.501675605773926,
        "relative_population": 0.0505823445842637
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1cc(C[NH+]2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1",
        "std_free_energy": -8.433921813964844,
        "relative_population": 0.9494176554157363
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.69,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]