[
  {
    "molid": "mol17401",
    "smiles": "CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N[C@@H]3CCNC[C@@H]3F)c2cn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N[C@@H]3CCNC[C@@H]3F)c2cn1",
        "std_free_energy": -5.070870399475098,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N[C@@H]3CC[NH2+]C[C@@H]3F)c2cn1",
        "std_free_energy": -7.5682454109191895,
        "relative_population": 0.7742782873628662
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(COC(=O)N[C@@H]3CCNC[C@@H]3F)c2c[nH+]1",
        "std_free_energy": -5.086267471313477,
        "relative_population": 0.06471243732803615
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCNC(=O)Nc1cc2c(-c3cc[nH+]c(C)c3)ccc(COC(=O)N[C@@H]3CCNC[C@@H]3F)c2cn1",
        "std_free_energy": -5.997776031494141,
        "relative_population": 0.16100927530909764
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]