[
  {
    "molid": "mol18190",
    "smiles": "Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(NCC(=O)O)cc4C)[nH]c3c2)cc1C",
    "microspecies": [
      {
        "id": "0_1",
        "charge": 0,
        "smiles": "Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc([NH2+]CC(=O)[O-])cc4C)[nH]c3c2)cc1C",
        "std_free_energy": -6.857475757598877,
        "relative_population": 0.4425420682257044
      },
      {
        "id": "0_2",
        "charge": 0,
        "smiles": "Cc1ccc(NC(=O)c2ccc3[nH+]c(-c4c(C)cc(NCC(=O)[O-])cc4C)[nH]c3c2)cc1C",
        "std_free_energy": -6.9922051429748535,
        "relative_population": 0.5063686264088391
      },
      {
        "id": "0_3",
        "charge": 0,
        "smiles": "Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc(NCC(=O)O)cc4C)[nH]c3c2)cc1C",
        "std_free_energy": -4.69851541519165,
        "relative_population": 0.05108930536545649
      },
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1ccc(NC(=O)c2ccc3nc(-c4c(C)cc([NH2+]CC(=O)O)cc4C)[nH]c3c2)cc1C",
        "std_free_energy": 1.0726344585418701,
        "relative_population": 0.17335173953637922
      },
      {
        "id": "1_2",
        "charge": 1,
        "smiles": "Cc1ccc(NC(=O)c2ccc3[nH+]c(-c4c(C)cc([NH2+]CC(=O)[O-])cc4C)[nH]c3c2)cc1C",
        "std_free_energy": -0.12728752195835114,
        "relative_population": 0.5755031418017048
      },
      {
        "id": "1_3",
        "charge": 1,
        "smiles": "Cc1ccc(NC(=O)c2ccc3[nH+]c(-c4c(C)cc(NCC(=O)O)cc4C)[nH]c3c2)cc1C",
        "std_free_energy": 0.7019262313842773,
        "relative_population": 0.25114511866191597
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 5.1,
        "charge_state_pre": 1,
        "charge_state_post": 0,
        "data_source": "Baltruschat ChEMBL"
      }
    ]
  }
]