[
  {
    "molid": "mol16108",
    "smiles": "CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(C)C)C3)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(C)C)C3)cc1",
        "std_free_energy": -4.428149223327637,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CC[NH+](C(C)C)C3)cc1",
        "std_free_energy": -8.460494995117188,
        "relative_population": 0.7032790416592329
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1ccc(-c2nc3c(c([NH+]4CCOC[C@@H]4C)n2)CCN(C(C)C)C3)cc1",
        "std_free_energy": -7.197105884552002,
        "relative_population": 0.19881298963489563
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c([nH+]2)CN(C(C)C)CC3)cc1",
        "std_free_energy": -6.005550384521484,
        "relative_population": 0.06038913062899998
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.6,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]