[
  {
    "molid": "mol18254",
    "smiles": "C/C(=N\\N=C(/S)N/N=C(\\S)Nc1ccccc1Cl)c1ccccn1",
    "microspecies": [
      {
        "id": "0_8",
        "charge": 0,
        "smiles": "C/C(=N\\N=C(/S)N/N=C(\\S)Nc1ccccc1Cl)c1ccccn1",
        "std_free_energy": -4.985775470733643,
        "relative_population": 0.975717390847091
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      {
        "id": "1_4",
        "charge": 1,
        "smiles": "C/C(=[NH+]\\N=C(/S)N/N=C(\\S)Nc1ccccc1Cl)c1ccccn1",
        "std_free_energy": 4.199853897094727,
        "relative_population": 0.1395863588816893
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C/C(=N\\N=C(/S)N/N=C(\\S)Nc1ccccc1Cl)c1cccc[nH+]1",
        "std_free_energy": 2.565950870513916,
        "relative_population": 0.7152173599227609
      },
      {
        "id": "1_10",
        "charge": 1,
        "smiles": "C/C(=N\\[NH+]=C(/S)N/N=C(\\S)Nc1ccccc1Cl)c1ccccn1",
        "std_free_energy": 4.400209903717041,
        "relative_population": 0.11424296623361009
      },
      {
        "id": "-1_1",
        "charge": -1,
        "smiles": "C/C(=N\\N=C(/S)N/N=C(\\[S-])Nc1ccccc1Cl)c1ccccn1",
        "std_free_energy": -4.263799667358398,
        "relative_population": 0.295669076394127
      },
      {
        "id": "-1_2",
        "charge": -1,
        "smiles": "C/C(=N\\N=C(/S)[N-]/N=C(\\S)Nc1ccccc1Cl)c1ccccn1",
        "std_free_energy": -2.695896863937378,
        "relative_population": 0.0616416661446025
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "C/C(=N\\N=C(/[S-])N/N=C(\\S)Nc1ccccc1Cl)c1ccccn1",
        "std_free_energy": -5.040116310119629,
        "relative_population": 0.6426225169937341
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.24,
        "charge_state_pre": 0,
        "charge_state_post": -1,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 3.94,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]