Out[17]:
  Image SMILES Ranking Score Binding Energy cyp2c9 hERG logP cyp1a2 cyp3a4 cyp2d6 logS cyp2c19 ames logD bbb Path To Docked Pose Pose Score SCORE ProtonatedSMILES
0 No description has been provided for this image CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1 48.139 -7.063 0.005 0.056 1.168 0.000 0.000 0.003 -2.397 0.004 0.000 0.136 0 /home/bench-user/docking_results/7r9v_chains_A_no_hetatm_aligned_run_1_20250425183620/smiles_3/candidate_solution_1.sdf 0.800 -8.987 CC(C)Cc1ccc([C@@H](C)C(=O)[O-])cc1
1 No description has been provided for this image Cn1c(=O)c2c(ncn2C)n(C)c1=O 48.073 -5.230 0.000 0.067 -0.259 0.102 0.001 0.000 -1.152 0.000 0.005 0.191 1 /home/bench-user/docking_results/7r9v_chains_A_no_hetatm_aligned_run_1_20250425183620/smiles_1/candidate_solution_1.sdf 0.804 -5.230 Cn1c(=O)c2c(ncn2C)n(C)c1=O
2 No description has been provided for this image CC(=O)Oc1ccccc1C(=O)[O-] 47.530 -5.526 0.008 0.058 0.305 0.006 0.000 0.001 -2.070 0.006 0.008 -0.716 1 /home/bench-user/docking_results/7r9v_chains_A_no_hetatm_aligned_run_1_20250425183620/smiles_2/candidate_solution_1.sdf 0.715 -6.277 CC(=O)Oc1ccccc1C(=O)[O-]