[
  {
    "molid": "mol21364",
    "smiles": "CN/C(=C\\[N+](=O)[O-])Nc1ccc(-c2csc(N=C(N)N)n2)cc1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN/C(=C\\[N+](=O)[O-])Nc1ccc(-c2csc(N=C(N)N)n2)cc1",
        "std_free_energy": -5.332739353179932,
        "relative_population": 1.0
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH2+]/C(=C\\[N+](=O)[O-])Nc1ccc(-c2csc(N=C(N)N)n2)cc1",
        "std_free_energy": -3.8778326511383057,
        "relative_population": 0.06585114028426828
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN/C(=C\\[N+](=O)[O-])Nc1ccc(-c2csc([NH+]=C(N)N)n2)cc1",
        "std_free_energy": -6.4463396072387695,
        "relative_population": 0.8591157825728016
      },
      {
        "id": "2_2",
        "charge": 2,
        "smiles": "C[NH2+]/C(=C\\[N+](=O)[O-])Nc1ccc(-c2csc([NH+]=C(N)N)n2)cc1",
        "std_free_energy": 4.423962116241455,
        "relative_population": 0.2516174034627766
      },
      {
        "id": "2_3",
        "charge": 2,
        "smiles": "CN/C(=C\\[N+](=O)[O-])[NH2+]c1ccc(-c2csc([NH+]=C(N)N)n2)cc1",
        "std_free_energy": 3.367309331893921,
        "relative_population": 0.7238342849073709
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "CN/C(=C\\[N+](=O)[O-])[N-]c1ccc(-c2csc(N=C(N)N)n2)cc1",
        "std_free_energy": 4.670990943908691,
        "relative_population": 0.3705030658513668
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C[N-]/C(=C\\[N+](=O)[O-])Nc1ccc(-c2csc(N=C(N)N)n2)cc1",
        "std_free_energy": 4.2214484214782715,
        "relative_population": 0.580798709768296
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 9.7,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 6.2,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]