[
  {
    "molid": "mol20372",
    "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C4=NCCS4)CC3)cc2)c2ccccc2n1",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCN(C4=[NH+]CCS4)CC3)cc2)c2ccccc2n1",
        "std_free_energy": -3.3100063800811768,
        "relative_population": 0.2943059950383796
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C4=NCCS4)CC3)cc2)c2ccccc2n1",
        "std_free_energy": -3.9174020290374756,
        "relative_population": 0.5402411827068276
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CCN(C4=NCCS4)CC3)cc2)c2ccccc2[nH+]1",
        "std_free_energy": -2.73407244682312,
        "relative_population": 0.16545282225479285
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C4=[NH+]CCS4)CC3)cc2)c2ccccc2n1",
        "std_free_energy": -8.080239295959473,
        "relative_population": 0.8910159879059104
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C4=NCCS4)CC3)cc2)c2ccccc2[nH+]1",
        "std_free_energy": -5.974535942077637,
        "relative_population": 0.10849011004919855
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.23,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]