[
  {
    "molid": "mol19447",
    "smiles": "CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1",
        "std_free_energy": -4.518183708190918,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1cc[nH+]c1",
        "std_free_energy": -6.725949287414551,
        "relative_population": 0.13641443909692347
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCOc1cc(CN2CCC(NC(=O)c3c[nH+]cc(C)c3)CC2)cc(OCC)c1-n1ccnc1",
        "std_free_energy": -5.843731880187988,
        "relative_population": 0.05645705107165781
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCOc1cc(C[NH+]2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1",
        "std_free_energy": -8.503734588623047,
        "relative_population": 0.8071285098314186
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]