[
  {
    "molid": "mol17393",
    "smiles": "CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)OC3CCNCC3(F)F)c2cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)O[C@@H]3CCNCC3(F)F)c2cn1",
        "std_free_energy": -5.793127059936523,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)O[C@@H]3CC[NH2+]CC3(F)F)c2cn1",
        "std_free_energy": -6.422297477722168,
        "relative_population": 0.7551631189225717
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)O[C@@H]3CCNCC3(F)F)c2c[nH+]1",
        "std_free_energy": -3.787243366241455,
        "relative_population": 0.054156590051937764
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1cc2c(-c3cc[nH+]c(C)c3)ccc(CNC(=O)O[C@@H]3CCNCC3(F)F)c2cn1",
        "std_free_energy": -5.045961856842041,
        "relative_population": 0.19068029102549053
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 6.5,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]