[
  {
    "molid": "mol15476",
    "smiles": "CN/C=N/c1cccc(-c2csc(N=C(N)N)n2)c1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN/C=N/c1cccc(-c2csc(N=C(N)N)n2)c1",
        "std_free_energy": -4.003857135772705,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "CN/C=[NH+]/c1cccc(-c2csc(N=C(N)N)n2)c1",
        "std_free_energy": -7.353518009185791,
        "relative_population": 0.5363080366776958
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN/C=N/c1cccc(-c2csc([NH+]=C(N)N)n2)c1",
        "std_free_energy": -7.094804763793945,
        "relative_population": 0.4140536049086277
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "CN/C=[NH+]/c1cccc(-c2csc([NH+]=C(N)N)n2)c1",
        "std_free_energy": -7.11574649810791,
        "relative_population": 0.9999130916919197
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 8.29,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.29,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Datawarrior"
      },
      {
        "pka_value": 6.28999996185303,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "QSARToolbox"
      }
    ]
  }
]