[
  {
    "molid": "mol17740",
    "smiles": "COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)nc4)CC3)o2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)nc4)CC3)o2)cc1",
        "std_free_energy": -2.857541561126709,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(C[NH+]5CCCC5)nc4)CC3)o2)cc1",
        "std_free_energy": -8.494375228881836,
        "relative_population": 0.9370377617842376
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "COc1ccc(-c2nnc(C(=O)N3CCC(Oc4ccc(CN5CCCC5)[nH+]c4)CC3)o2)cc1",
        "std_free_energy": -5.618380546569824,
        "relative_population": 0.052811496293568565
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]