[
  {
    "molid": "mol19606",
    "smiles": "Cc1ccc(OCCN2CCN(C(=O)c3cccs3)CC2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(OCCN2CCN(C(=O)c3cccs3)CC2)cc1",
        "std_free_energy": -6.467723369598389,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(OCC[NH+]2CCN(C(=O)c3cccs3)CC2)cc1",
        "std_free_energy": -6.044936656951904,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]