[
  {
    "molid": "mol18996",
    "smiles": "CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCc1nc(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1",
        "std_free_energy": -5.124382495880127,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCc1nc(N)nc(N)c1-c1ccc([NH2+]Cc2cc(F)cc(F)c2)cc1",
        "std_free_energy": -5.224291801452637,
        "relative_population": 0.08673532477717803
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1",
        "std_free_energy": -6.6306304931640625,
        "relative_population": 0.3539656694210384
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CCc1nc([NH3+])nc(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1",
        "std_free_energy": -6.183685779571533,
        "relative_population": 0.22638910351087813
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CCc1nc(N)[nH+]c(N)c1-c1ccc(NCc2cc(F)cc(F)c2)cc1",
        "std_free_energy": -5.322023868560791,
        "relative_population": 0.09564020679312658
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CCc1nc(N)nc([NH3+])c1-c1ccc(NCc2cc(F)cc(F)c2)cc1",
        "std_free_energy": -6.23062801361084,
        "relative_population": 0.23726969549777885
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.0,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]