[
  {
    "molid": "mol19675",
    "smiles": "CCn1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CCn1cc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O",
        "std_free_energy": -6.076264381408691,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CCn1cc([C@@]2(c3cccc(-c4cnc[nH+]c4)c3)N=C(N)c3c(F)cccc32)cc(C)c1=O",
        "std_free_energy": -1.5806057453155518,
        "relative_population": 0.08098363124264234
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CCn1cc([C@@]2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)c3c(F)cccc32)cc(C)c1=O",
        "std_free_energy": -4.009662628173828,
        "relative_population": 0.9190163687573576
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.7,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]