[
  {
    "molid": "mol18256",
    "smiles": "C/C(=N\\N/C(S)=N/N=C(\\S)N(C)C)c1ccccn1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "C/C(=N\\N/C(S)=N/N=C(\\S)N(C)C)c1ccccn1",
        "std_free_energy": -4.853701114654541,
        "relative_population": 0.9552305616881526
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "C/C(=N\\N/C(S)=[NH+]/N=C(\\S)N(C)C)c1ccccn1",
        "std_free_energy": 3.917912483215332,
        "relative_population": 0.17363193823905335
      },
      {
        "id": "1_7",
        "charge": 1,
        "smiles": "C/C(=[NH+]\\N/C(S)=N/N=C(\\S)N(C)C)c1ccccn1",
        "std_free_energy": 3.709890127182007,
        "relative_population": 0.21378270829414603
      },
      {
        "id": "1_8",
        "charge": 1,
        "smiles": "C/C(=N\\N/C(S)=N/[NH+]=C(\\S)N(C)C)c1ccccn1",
        "std_free_energy": 3.8958122730255127,
        "relative_population": 0.17751195726609506
      },
      {
        "id": "1_9",
        "charge": 1,
        "smiles": "C/C(=N\\N/C(S)=N/N=C(\\S)N(C)C)c1cccc[nH+]1",
        "std_free_energy": 3.006779909133911,
        "relative_population": 0.43184655803589383
      },
      {
        "id": "-1_3",
        "charge": -1,
        "smiles": "C/C(=N\\N/C([S-])=N/N=C(\\S)N(C)C)c1ccccn1",
        "std_free_energy": -4.9951395988464355,
        "relative_population": 0.5517871144416618
      },
      {
        "id": "-1_4",
        "charge": -1,
        "smiles": "C/C(=N\\N/C(S)=N/N=C(\\[S-])N(C)C)c1ccccn1",
        "std_free_energy": -4.742499351501465,
        "relative_population": 0.4285991339127709
      },
      {
        "id": "-2_1",
        "charge": -2,
        "smiles": "C/C(=N\\[N-]/C(S)=N/N=C(\\[S-])N(C)C)c1ccccn1",
        "std_free_energy": 6.0647101402282715,
        "relative_population": 0.2340503762849462
      },
      {
        "id": "-2_2",
        "charge": -2,
        "smiles": "C/C(=N\\N/C([S-])=N/N=C(\\[S-])N(C)C)c1ccccn1",
        "std_free_energy": 5.784139156341553,
        "relative_population": 0.3098559026786403
      },
      {
        "id": "-2_3",
        "charge": -2,
        "smiles": "C/C(=N\\[N-]/C([S-])=N/N=C(\\S)N(C)C)c1ccccn1",
        "std_free_energy": 5.397548198699951,
        "relative_population": 0.4560937210364133
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      },
      {
        "pka_value": 8.4,
        "charge_state_pre": -1,
        "charge_state_post": -2,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]