[
  {
    "molid": "mol20308",
    "smiles": "Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O",
        "std_free_energy": -7.622932434082031,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1nc(N)[nH+]cc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O",
        "std_free_energy": 0.1134970411658287,
        "relative_population": 0.17211488922673443
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc([NH2+]CC(F)(F)c2ccccc2)c1=O",
        "std_free_energy": -0.13692310452461243,
        "relative_population": 0.22109276401833197
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1[nH+]c(N)ncc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O",
        "std_free_energy": -0.40111279487609863,
        "relative_population": 0.2879457373743353
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "Cc1nc([NH3+])ncc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O",
        "std_free_energy": -0.08048620074987411,
        "relative_population": 0.20896054544382506
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1nc(N)ncc1CNC(=O)Cn1c(C)c[nH+]c(NCC(F)(F)c2ccccc2)c1=O",
        "std_free_energy": 0.5622152090072632,
        "relative_population": 0.10988606393677332
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.2,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]