[
  {
    "molid": "mol17399",
    "smiles": "CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCN(CC4CC4)CC3)c2cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCN(CC4CC4)CC3)c2cn1",
        "std_free_energy": -5.6767802238464355,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CC[NH+](CC4CC4)CC3)c2cn1",
        "std_free_energy": -7.391233444213867,
        "relative_population": 0.7804840016476107
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1cc2c(-c3cc[nH+]c(C)c3)ccc(COC(=O)N3CCN(CC4CC4)CC3)c2cn1",
        "std_free_energy": -5.954324245452881,
        "relative_population": 0.18549075516417954
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.4,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]