[
  {
    "molid": "mol19453",
    "smiles": "CCOc1cc(CN2CCC(NC(=O)c3ccc(NC(C)C)nc3)CC2)cc(OCC)c1F",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1cc(CN2CCC(NC(=O)c3ccc(NC(C)C)nc3)CC2)cc(OCC)c1F",
        "std_free_energy": -4.727326393127441,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1cc(CN2CCC(NC(=O)c3ccc(NC(C)C)[nH+]c3)CC2)cc(OCC)c1F",
        "std_free_energy": -5.323710918426514,
        "relative_population": 0.05023396491502835
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1cc(C[NH+]2CCC(NC(=O)c3ccc(NC(C)C)nc3)CC2)cc(OCC)c1F",
        "std_free_energy": -8.140029907226562,
        "relative_population": 0.8396711932890673
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOc1cc(CN2CCC(NC(=O)c3ccc([NH2+]C(C)C)nc3)CC2)cc(OCC)c1F",
        "std_free_energy": -6.108361721038818,
        "relative_population": 0.11009484179590444
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.84,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]