[
  {
    "molid": "mol21074",
    "smiles": "CC1(c2cccc(-c3cncnc3)c2)N=C(N)CCS1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C[C@]1(c2cccc(-c3cncnc3)c2)N=C(N)CCS1",
        "std_free_energy": -3.53277587890625,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "C[C@]1(c2cccc(-c3cncnc3)c2)[NH+]=C(N)CCS1",
        "std_free_energy": -7.951339244842529,
        "relative_population": 0.9183276271721885
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[C@]1(c2cccc(-c3cnc[nH+]c3)c2)N=C(N)CCS1",
        "std_free_energy": -5.531500816345215,
        "relative_population": 0.08167237282781144
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]