[
  {
    "molid": "mol17400",
    "smiles": "CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)NC3CCNCC3)c2cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)NC3CCNCC3)c2cn1",
        "std_free_energy": -2.9805331230163574,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)NC3CC[NH2+]CC3)c2cn1",
        "std_free_energy": -9.291895866394043,
        "relative_population": 0.7411041367385259
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)NC3CCNCC3)c2c[nH+]1",
        "std_free_energy": -7.3066630363464355,
        "relative_population": 0.10178963898404962
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1cc2c(-c3cc[nH+]c(C)c3)ccc(COC(=O)NC3CCNCC3)c2cn1",
        "std_free_energy": -7.7406768798828125,
        "relative_population": 0.1571062242774244
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.8,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]