[
  {
    "molid": "mol17398",
    "smiles": "CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCN(C)CC3)c2cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CCN(C)CC3)c2cn1",
        "std_free_energy": -5.79217529296875,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N3CC[NH+](C)CC3)c2cn1",
        "std_free_energy": -6.999926567077637,
        "relative_population": 0.7538752648275998
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1cc2c(-c3cc[nH+]c(C)c3)ccc(COC(=O)N3CCN(C)CC3)c2cn1",
        "std_free_energy": -5.737538814544678,
        "relative_population": 0.2133297670358889
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]