[
  {
    "molid": "mol19875",
    "smiles": "COc1ccc(CCNCC(O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2Cl)cc1OC",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "COc1ccc(CCNC[C@@H](O)COc2ccc(-c3[nH]cc(-c4cccs4)[nH+]3)cc2Cl)cc1OC",
        "std_free_energy": -7.052896022796631,
        "relative_population": 0.14203427255328335
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2Cl)cc1OC",
        "std_free_energy": -8.851391792297363,
        "relative_population": 0.8579657274467166
      },
      {
        "id": "2_1",
        "charge": 2,
        "smiles": "COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3[nH]cc(-c4cccs4)[nH+]3)cc2Cl)cc1OC",
        "std_free_energy": -3.5645527839660645,
        "relative_population": 1.0
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 4.02,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]