[
  {
    "molid": "mol17015",
    "smiles": "CN1C=CN(C2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "CN1C=CN([C@H]2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1",
        "std_free_energy": -7.181728363037109,
        "relative_population": 1.0
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "CN1C=CN([C@H]2NC(C(F)(F)F)=C[NH+]2c2ccc(S(N)(=O)=O)cc2)C=C1",
        "std_free_energy": 0.5019179582595825,
        "relative_population": 0.16408680406342932
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "C[NH+]1C=CN([C@H]2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1",
        "std_free_energy": -0.17688503861427307,
        "relative_population": 0.3234998265395473
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "CN1C=C[NH+]([C@H]2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1",
        "std_free_energy": 1.312859058380127,
        "relative_population": 0.07292667474137315
      },
      {
        "id": "1_4",
        "charge": 1,
        "smiles": "CN1C=CN([C@H]2[NH2+]C(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1",
        "std_free_energy": 0.12874609231948853,
        "relative_population": 0.2383088322058247
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "CN1C=CN([C@H]2NC(C(F)(F)F)=CN2c2ccc(S([NH3+])(=O)=O)cc2)C=C1",
        "std_free_energy": 0.29812413454055786,
        "relative_population": 0.2011778624498255
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.34,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]