molecule_id,generation,smiles,parent,parents,parent_smiles,operation,operation_detail,status,qed,sa_score,admet_score,admet_risk_flags,admet_failed,total_score,passes_filters,MW,LogP,TPSA,HBD,HBA,RotatableBonds,RingCount,admet_predictions_json
Acetaminophen,0,CC(=O)Nc1ccc(O)cc1,,,,seed,"{""child_canonical_smiles"": ""CC(=O)Nc1ccc(O)cc1"", ""operation"": ""seed"", ""operator_detail"": ""standardized_input"", ""parent_ids"": [], ""parent_smiles"": []}",evaluated,0.5950261967780849,1.4072987978356917,0.8393888077181246,high_DILI;high_Skin_Reaction,False,0.8151676571722415,True,151.165,1.3505999999999998,49.33,2,2,1,1,"{""AMES"": 0.30203482508659363, ""AMES_drugbank_approved_percentile"": 60.49209138840071, ""BBB_Martins"": 0.6474264860153198, ""BBB_Martins_drugbank_approved_percentile"": 44.07732864674868, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8606462478637695, ""Bioavailability_Ma_drugbank_approved_percentile"": 65.94024604569421, ""CYP1A2_Veith"": 0.3678509593009949, ""CYP1A2_Veith_drugbank_approved_percentile"": 75.57117750439367, ""CYP2C19_Veith"": 0.10834378004074097, ""CYP2C19_Veith_drugbank_approved_percentile"": 53.11072056239016, ""CYP2C9_Substrate_CarbonMangels"": 0.16674993932247162, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 61.72231985940247, ""CYP2C9_Veith"": 0.042200967669487, ""CYP2C9_Veith_drugbank_approved_percentile"": 53.286467486818985, ""CYP2D6_Substrate_CarbonMangels"": 0.07525651156902313, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 39.789103690685415, ""CYP2D6_Veith"": 0.03473963588476181, ""CYP2D6_Veith_drugbank_approved_percentile"": 43.40949033391916, ""CYP3A4_Substrate_CarbonMangels"": 0.26342886686325073, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 34.059753954305805, ""CYP3A4_Veith"": 0.011711840517818928, ""CYP3A4_Veith_drugbank_approved_percentile"": 35.746924428822496, ""Caco2_Wang"": -4.523293495178223, ""Caco2_Wang_drugbank_approved_percentile"": 80.35149384885766, ""Carcinogens_Lagunin"": 0.12038638442754745, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 37.22319859402461, ""Clearance_Hepatocyte_AZ"": 67.19758605957031, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 73.56766256590511, ""Clearance_Microsome_AZ"": 9.812921524047852, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 33.32161687170475, ""ClinTox"": 0.08517765998840332, ""ClinTox_drugbank_approved_percentile"": 46.432337434094904, ""DILI"": 0.5796204805374146, ""DILI_drugbank_approved_percentile"": 59.26186291739895, ""HIA_Hou"": 0.9983677864074707, ""HIA_Hou_drugbank_approved_percentile"": 52.056239015817226, ""Half_Life_Obach"": -3.932002544403076, ""Half_Life_Obach_drugbank_approved_percentile"": 15.887521968365554, ""HydrationFreeEnergy_FreeSolv"": -11.477523803710938, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 59.12126537785589, ""LD50_Zhu"": 1.8226773738861084, ""LD50_Zhu_drugbank_approved_percentile"": 14.938488576449913, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.7780900001525879, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 42.53075571177505, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.038130633533000946, ""NR-AR-LBD"": 0.013981064781546593, ""NR-AR-LBD_drugbank_approved_percentile"": 56.695957820738144, ""NR-AR_drugbank_approved_percentile"": 67.34622144112478, ""NR-AhR"": 0.32319381833076477, ""NR-AhR_drugbank_approved_percentile"": 87.76801405975397, ""NR-Aromatase"": 0.022031832486391068, ""NR-Aromatase_drugbank_approved_percentile"": 51.70474516695958, ""NR-ER"": 0.30438876152038574, ""NR-ER-LBD"": 0.0882946327328682, ""NR-ER-LBD_drugbank_approved_percentile"": 85.09666080843586, ""NR-ER_drugbank_approved_percentile"": 90.82601054481547, ""NR-PPAR-gamma"": 0.012982562184333801, ""NR-PPAR-gamma_drugbank_approved_percentile"": 62.108963093145874, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.6670860052108765, ""PAMPA_NCATS_drugbank_approved_percentile"": 41.93321616871705, ""PPBR_AZ"": 43.478004455566406, ""PPBR_AZ_drugbank_approved_percentile"": 23.163444639718808, ""Pgp_Broccatelli"": 0.016085157170891762, ""Pgp_Broccatelli_drugbank_approved_percentile"": 36.90685413005273, ""QED"": 0.5950261967780849, ""QED_drugbank_approved_percentile"": 59.332161687170476, ""SR-ARE"": 0.2237076461315155, ""SR-ARE_drugbank_approved_percentile"": 64.49912126537787, ""SR-ATAD5"": 0.047690119594335556, ""SR-ATAD5_drugbank_approved_percentile"": 76.66080843585237, ""SR-HSE"": 0.03763037174940109, ""SR-HSE_drugbank_approved_percentile"": 66.46748681898067, ""SR-MMP"": 0.2320534735918045, ""SR-MMP_drugbank_approved_percentile"": 75.67662565905097, ""SR-p53"": 0.060785651206970215, ""SR-p53_drugbank_approved_percentile"": 63.40949033391916, ""Skin_Reaction"": 0.6932970285415649, ""Skin_Reaction_drugbank_approved_percentile"": 72.16168717047452, ""Solubility_AqSolDB"": -1.021728277206421, ""Solubility_AqSolDB_drugbank_approved_percentile"": 83.12829525483305, ""VDss_Lombardo"": -0.4224477708339691, ""VDss_Lombardo_drugbank_approved_percentile"": 31.669595782073817, ""hERG"": 0.0962829440832138, ""hERG_drugbank_approved_percentile"": 31.142355008787348, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 1.3505999999999998, ""logP_drugbank_approved_percentile"": 35.99297012302285, ""molecular_weight"": 151.165, ""molecular_weight_drugbank_approved_percentile"": 9.666080843585238, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 49.33, ""tpsa_drugbank_approved_percentile"": 30.087873462214414}"
Acetanilide,0,CC(=O)Nc1ccccc1,,,,seed,"{""child_canonical_smiles"": ""CC(=O)Nc1ccccc1"", ""operation"": ""seed"", ""operator_detail"": ""standardized_input"", ""parent_ids"": [], ""parent_smiles"": []}",evaluated,0.6227994751052723,1.1125776084337549,0.9087640261838075,high_CYP1A2_Veith;high_Skin_Reaction,False,0.8615165247692049,True,135.16599999999997,1.6449999999999998,29.1,1,1,1,1,"{""AMES"": 0.1277822107076645, ""AMES_drugbank_approved_percentile"": 33.602811950790866, ""BBB_Martins"": 0.9866881370544434, ""BBB_Martins_drugbank_approved_percentile"": 94.02460456942005, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9613345861434937, ""Bioavailability_Ma_drugbank_approved_percentile"": 98.24253075571178, ""CYP1A2_Veith"": 0.6207113862037659, ""CYP1A2_Veith_drugbank_approved_percentile"": 84.81546572934974, ""CYP2C19_Veith"": 0.11953544616699219, ""CYP2C19_Veith_drugbank_approved_percentile"": 54.93848857644992, ""CYP2C9_Substrate_CarbonMangels"": 0.2771700918674469, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 84.11247803163445, ""CYP2C9_Veith"": 0.009761457331478596, ""CYP2C9_Veith_drugbank_approved_percentile"": 31.45869947275923, ""CYP2D6_Substrate_CarbonMangels"": 0.20951464772224426, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 69.13884007029877, ""CYP2D6_Veith"": 0.021237371489405632, ""CYP2D6_Veith_drugbank_approved_percentile"": 35.922671353251324, ""CYP3A4_Substrate_CarbonMangels"": 0.2982434630393982, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 37.36379613356767, ""CYP3A4_Veith"": 0.0013145686825737357, ""CYP3A4_Veith_drugbank_approved_percentile"": 20.105448154657296, ""Caco2_Wang"": -4.113914489746094, ""Caco2_Wang_drugbank_approved_percentile"": 96.83655536028121, ""Carcinogens_Lagunin"": 0.1477670520544052, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 45.30755711775044, ""Clearance_Hepatocyte_AZ"": 70.07959747314453, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 74.76274165202109, ""Clearance_Microsome_AZ"": 11.380289077758789, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 35.289982425307564, ""ClinTox"": 0.038158513605594635, ""ClinTox_drugbank_approved_percentile"": 25.30755711775044, ""DILI"": 0.4318169951438904, ""DILI_drugbank_approved_percentile"": 51.70474516695958, ""HIA_Hou"": 0.999987781047821, ""HIA_Hou_drugbank_approved_percentile"": 88.92794376098419, ""Half_Life_Obach"": 6.1664509773254395, ""Half_Life_Obach_drugbank_approved_percentile"": 33.07557117750439, ""HydrationFreeEnergy_FreeSolv"": -7.68588399887085, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 85.4481546572935, ""LD50_Zhu"": 1.922228217124939, ""LD50_Zhu_drugbank_approved_percentile"": 19.964850615114237, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.1012235879898071, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 47.065026362038665, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.01123046688735485, ""NR-AR-LBD"": 0.0016517869662493467, ""NR-AR-LBD_drugbank_approved_percentile"": 9.771528998242532, ""NR-AR_drugbank_approved_percentile"": 21.23022847100176, ""NR-AhR"": 0.03054194524884224, ""NR-AhR_drugbank_approved_percentile"": 55.922671353251324, ""NR-Aromatase"": 0.002580106956884265, ""NR-Aromatase_drugbank_approved_percentile"": 21.47627416520211, ""NR-ER"": 0.09035342931747437, ""NR-ER-LBD"": 0.0032251127995550632, ""NR-ER-LBD_drugbank_approved_percentile"": 10.966608084358525, ""NR-ER_drugbank_approved_percentile"": 51.17750439367312, ""NR-PPAR-gamma"": 0.0022041210904717445, ""NR-PPAR-gamma_drugbank_approved_percentile"": 30.123022847100177, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9692708849906921, ""PAMPA_NCATS_drugbank_approved_percentile"": 86.81898066783832, ""PPBR_AZ"": 44.92234420776367, ""PPBR_AZ_drugbank_approved_percentile"": 24.323374340949037, ""Pgp_Broccatelli"": 0.004275870509445667, ""Pgp_Broccatelli_drugbank_approved_percentile"": 25.799648506151144, ""QED"": 0.6227994751052723, ""QED_drugbank_approved_percentile"": 63.374340949033396, ""SR-ARE"": 0.01529664732515812, ""SR-ARE_drugbank_approved_percentile"": 6.502636203866433, ""SR-ATAD5"": 0.0027587823569774628, ""SR-ATAD5_drugbank_approved_percentile"": 29.068541300527244, ""SR-HSE"": 0.004521223250776529, ""SR-HSE_drugbank_approved_percentile"": 26.01054481546573, ""SR-MMP"": 0.006440657190978527, ""SR-MMP_drugbank_approved_percentile"": 31.282952548330407, ""SR-p53"": 0.002142223995178938, ""SR-p53_drugbank_approved_percentile"": 10.439367311072058, ""Skin_Reaction"": 0.6239869594573975, ""Skin_Reaction_drugbank_approved_percentile"": 63.65553602811951, ""Solubility_AqSolDB"": -1.1906650066375732, ""Solubility_AqSolDB_drugbank_approved_percentile"": 81.47627416520211, ""VDss_Lombardo"": -1.0210378170013428, ""VDss_Lombardo_drugbank_approved_percentile"": 25.413005272407734, ""hERG"": 0.07467021048069, ""hERG_drugbank_approved_percentile"": 28.435852372583483, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 1.6449999999999998, ""logP_drugbank_approved_percentile"": 39.64850615114236, ""molecular_weight"": 135.16599999999997, ""molecular_weight_drugbank_approved_percentile"": 7.029876977152901, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 29.1, ""tpsa_drugbank_approved_percentile"": 14.253075571177506}"
Aspirin,0,CC(=O)Oc1ccccc1C(=O)O,,,,seed,"{""child_canonical_smiles"": ""CC(=O)Oc1ccccc1C(=O)O"", ""operation"": ""seed"", ""operator_detail"": ""standardized_input"", ""parent_ids"": [], ""parent_smiles"": []}",evaluated,0.5501217966938848,1.580039750008826,0.8917123863497248,high_DILI;low_PAMPA_NCATS,False,0.8226888077528245,True,180.15899999999996,1.3101,63.60000000000001,1,3,2,1,"{""AMES"": 0.08012305200099945, ""AMES_drugbank_approved_percentile"": 22.776801405975398, ""BBB_Martins"": 0.6581919193267822, ""BBB_Martins_drugbank_approved_percentile"": 44.74516695957821, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8809606432914734, ""Bioavailability_Ma_drugbank_approved_percentile"": 71.8804920913884, ""CYP1A2_Veith"": 0.014801770448684692, ""CYP1A2_Veith_drugbank_approved_percentile"": 34.30579964850615, ""CYP2C19_Veith"": 0.01708078756928444, ""CYP2C19_Veith_drugbank_approved_percentile"": 23.19859402460457, ""CYP2C9_Substrate_CarbonMangels"": 0.285482794046402, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 85.41300527240774, ""CYP2C9_Veith"": 0.014669345691800117, ""CYP2C9_Veith_drugbank_approved_percentile"": 37.08260105448155, ""CYP2D6_Substrate_CarbonMangels"": 0.032214533537626266, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 23.690685413005273, ""CYP2D6_Veith"": 0.007126977201551199, ""CYP2D6_Veith_drugbank_approved_percentile"": 20.667838312829527, ""CYP3A4_Substrate_CarbonMangels"": 0.1359812170267105, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 20.07029876977153, ""CYP3A4_Veith"": 0.0004668463079724461, ""CYP3A4_Veith_drugbank_approved_percentile"": 13.602811950790862, ""Caco2_Wang"": -4.563969612121582, ""Caco2_Wang_drugbank_approved_percentile"": 76.87170474516697, ""Carcinogens_Lagunin"": 0.39841657876968384, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 87.48681898066785, ""Clearance_Hepatocyte_AZ"": 28.4968204498291, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 47.0298769771529, ""Clearance_Microsome_AZ"": 0.14171257615089417, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 24.56942003514939, ""ClinTox"": 0.1095258817076683, ""ClinTox_drugbank_approved_percentile"": 53.25131810193322, ""DILI"": 0.6746290922164917, ""DILI_drugbank_approved_percentile"": 64.2530755711775, ""HIA_Hou"": 0.9597976803779602, ""HIA_Hou_drugbank_approved_percentile"": 32.12653778558875, ""Half_Life_Obach"": -19.730005264282227, ""Half_Life_Obach_drugbank_approved_percentile"": 2.179261862917399, ""HydrationFreeEnergy_FreeSolv"": -9.417841911315918, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 74.20035149384887, ""LD50_Zhu"": 2.0690627098083496, ""LD50_Zhu_drugbank_approved_percentile"": 26.713532513181022, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.9874223470687866, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 17.715289982425308, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.019670601934194565, ""NR-AR-LBD"": 0.006596078630536795, ""NR-AR-LBD_drugbank_approved_percentile"": 35.465729349736385, ""NR-AR_drugbank_approved_percentile"": 39.71880492091389, ""NR-AhR"": 0.01768364943563938, ""NR-AhR_drugbank_approved_percentile"": 47.557117750439375, ""NR-Aromatase"": 0.0016676184022799134, ""NR-Aromatase_drugbank_approved_percentile"": 16.203866432337435, ""NR-ER"": 0.06256718188524246, ""NR-ER-LBD"": 0.01086016558110714, ""NR-ER-LBD_drugbank_approved_percentile"": 38.13708260105449, ""NR-ER_drugbank_approved_percentile"": 33.07557117750439, ""NR-PPAR-gamma"": 0.014176095835864544, ""NR-PPAR-gamma_drugbank_approved_percentile"": 63.514938488576455, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.21075937151908875, ""PAMPA_NCATS_drugbank_approved_percentile"": 22.74165202108963, ""PPBR_AZ"": 63.29742431640625, ""PPBR_AZ_drugbank_approved_percentile"": 39.40246045694201, ""Pgp_Broccatelli"": 0.0045578014105558395, ""Pgp_Broccatelli_drugbank_approved_percentile"": 26.29173989455185, ""QED"": 0.5501217966938848, ""QED_drugbank_approved_percentile"": 53.63796133567663, ""SR-ARE"": 0.04983053356409073, ""SR-ARE_drugbank_approved_percentile"": 26.99472759226714, ""SR-ATAD5"": 0.0054247332736849785, ""SR-ATAD5_drugbank_approved_percentile"": 39.68365553602812, ""SR-HSE"": 0.0070283985696733, ""SR-HSE_drugbank_approved_percentile"": 34.059753954305805, ""SR-MMP"": 0.007211900316178799, ""SR-MMP_drugbank_approved_percentile"": 32.653778558875224, ""SR-p53"": 0.010974851436913013, ""SR-p53_drugbank_approved_percentile"": 31.177504393673114, ""Skin_Reaction"": 0.4194135069847107, ""Skin_Reaction_drugbank_approved_percentile"": 36.520210896309315, ""Solubility_AqSolDB"": -1.6242990493774414, ""Solubility_AqSolDB_drugbank_approved_percentile"": 75.95782073813709, ""VDss_Lombardo"": -2.704799175262451, ""VDss_Lombardo_drugbank_approved_percentile"": 11.493848857644993, ""hERG"": 0.020779814571142197, ""hERG_drugbank_approved_percentile"": 13.391915641476276, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 1.3101, ""logP_drugbank_approved_percentile"": 35.39543057996485, ""molecular_weight"": 180.15899999999996, ""molecular_weight_drugbank_approved_percentile"": 14.411247803163446, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 63.60000000000001, ""tpsa_drugbank_approved_percentile"": 41.91564147627417}"
Benzamide,0,NC(=O)c1ccccc1,,,,seed,"{""child_canonical_smiles"": ""NC(=O)c1ccccc1"", ""operation"": ""seed"", ""operator_detail"": ""standardized_input"", ""parent_ids"": [], ""parent_smiles"": []}",evaluated,0.5859367170668044,1.1592175456870955,0.9340778716982135,,False,0.8623965119284779,True,121.13899999999995,0.7855000000000001,43.09,1,1,1,1,"{""AMES"": 0.06913775950670242, ""AMES_drugbank_approved_percentile"": 19.015817223198596, ""BBB_Martins"": 0.9683660268783569, ""BBB_Martins_drugbank_approved_percentile"": 84.67486818980669, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9591161012649536, ""Bioavailability_Ma_drugbank_approved_percentile"": 98.03163444639719, ""CYP1A2_Veith"": 0.22837550938129425, ""CYP1A2_Veith_drugbank_approved_percentile"": 67.94376098418279, ""CYP2C19_Veith"": 0.03351881355047226, ""CYP2C19_Veith_drugbank_approved_percentile"": 33.67311072056239, ""CYP2C9_Substrate_CarbonMangels"": 0.3044377863407135, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 87.97891036906854, ""CYP2C9_Veith"": 0.007753600366413593, ""CYP2C9_Veith_drugbank_approved_percentile"": 27.978910369068544, ""CYP2D6_Substrate_CarbonMangels"": 0.17443732917308807, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 64.42882249560633, ""CYP2D6_Veith"": 0.0070406547747552395, ""CYP2D6_Veith_drugbank_approved_percentile"": 20.52724077328647, ""CYP3A4_Substrate_CarbonMangels"": 0.2358875572681427, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 31.423550087873465, ""CYP3A4_Veith"": 0.0005819500074721873, ""CYP3A4_Veith_drugbank_approved_percentile"": 14.903339191564148, ""Caco2_Wang"": -4.218634605407715, ""Caco2_Wang_drugbank_approved_percentile"": 95.07908611599298, ""Carcinogens_Lagunin"": 0.20654341578483582, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 60.73813708260106, ""Clearance_Hepatocyte_AZ"": 51.9575080871582, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 65.37785588752197, ""Clearance_Microsome_AZ"": -1.4961220026016235, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 22.917398945518457, ""ClinTox"": 0.03711595758795738, ""ClinTox_drugbank_approved_percentile"": 24.74516695957821, ""DILI"": 0.434583842754364, ""DILI_drugbank_approved_percentile"": 52.02108963093146, ""HIA_Hou"": 0.9999309778213501, ""HIA_Hou_drugbank_approved_percentile"": 77.36379613356767, ""Half_Life_Obach"": -4.006369590759277, ""Half_Life_Obach_drugbank_approved_percentile"": 15.85237258347979, ""HydrationFreeEnergy_FreeSolv"": -8.936101913452148, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 76.94200351493849, ""LD50_Zhu"": 1.9341461658477783, ""LD50_Zhu_drugbank_approved_percentile"": 20.52724077328647, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.5125535130500793, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 38.699472759226715, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.013444538228213787, ""NR-AR-LBD"": 0.0026969914324581623, ""NR-AR-LBD_drugbank_approved_percentile"": 15.782073813708262, ""NR-AR_drugbank_approved_percentile"": 26.818980667838314, ""NR-AhR"": 0.012820882722735405, ""NR-AhR_drugbank_approved_percentile"": 43.23374340949034, ""NR-Aromatase"": 0.0015123436460271478, ""NR-Aromatase_drugbank_approved_percentile"": 15.008787346221443, ""NR-ER"": 0.06795026361942291, ""NR-ER-LBD"": 0.0033111772499978542, ""NR-ER-LBD_drugbank_approved_percentile"": 11.212653778558876, ""NR-ER_drugbank_approved_percentile"": 37.36379613356767, ""NR-PPAR-gamma"": 0.0025904506910592318, ""NR-PPAR-gamma_drugbank_approved_percentile"": 33.5676625659051, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9338091015815735, ""PAMPA_NCATS_drugbank_approved_percentile"": 73.49736379613357, ""PPBR_AZ"": 35.32848358154297, ""PPBR_AZ_drugbank_approved_percentile"": 17.855887521968366, ""Pgp_Broccatelli"": 0.0024509592913091183, ""Pgp_Broccatelli_drugbank_approved_percentile"": 21.01933216168717, ""QED"": 0.5859367170668044, ""QED_drugbank_approved_percentile"": 58.45342706502637, ""SR-ARE"": 0.01218902412801981, ""SR-ARE_drugbank_approved_percentile"": 4.780316344463972, ""SR-ATAD5"": 0.002129605505615473, ""SR-ATAD5_drugbank_approved_percentile"": 24.67486818980668, ""SR-HSE"": 0.0032898210920393467, ""SR-HSE_drugbank_approved_percentile"": 20.878734622144115, ""SR-MMP"": 0.004114392679184675, ""SR-MMP_drugbank_approved_percentile"": 26.678383128295255, ""SR-p53"": 0.0016852498520165682, ""SR-p53_drugbank_approved_percentile"": 8.646748681898067, ""Skin_Reaction"": 0.48688188195228577, ""Skin_Reaction_drugbank_approved_percentile"": 44.88576449912127, ""Solubility_AqSolDB"": -0.9101220965385437, ""Solubility_AqSolDB_drugbank_approved_percentile"": 84.63971880492092, ""VDss_Lombardo"": -4.48463249206543, ""VDss_Lombardo_drugbank_approved_percentile"": 4.253075571177504, ""hERG"": 0.03103455901145935, ""hERG_drugbank_approved_percentile"": 18.488576449912127, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 0.7855000000000001, ""logP_drugbank_approved_percentile"": 29.771528998242534, ""molecular_weight"": 121.13899999999995, ""molecular_weight_drugbank_approved_percentile"": 5.2021089630931465, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 43.09, ""tpsa_drugbank_approved_percentile"": 25.237258347978912}"
Benzothiazole,0,c1ccc2scnc2c1,,,,seed,"{""child_canonical_smiles"": ""c1ccc2scnc2c1"", ""operation"": ""seed"", ""operator_detail"": ""standardized_input"", ""parent_ids"": [], ""parent_smiles"": []}",evaluated,0.5397735725540235,1.8982895456870956,0.8246765455265564,high_CYP1A2_Veith;high_DILI;high_Skin_Reaction,False,0.7727620179119259,False,135.191,2.2962999999999996,12.89,0,2,0,2,"{""AMES"": 0.4596197009086609, ""AMES_drugbank_approved_percentile"": 75.53602811950792, ""BBB_Martins"": 0.9821821451187134, ""BBB_Martins_drugbank_approved_percentile"": 91.42355008787347, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9202468991279602, ""Bioavailability_Ma_drugbank_approved_percentile"": 86.01054481546574, ""CYP1A2_Veith"": 0.9865604639053345, ""CYP1A2_Veith_drugbank_approved_percentile"": 98.87521968365554, ""CYP2C19_Veith"": 0.43851032853126526, ""CYP2C19_Veith_drugbank_approved_percentile"": 82.84710017574693, ""CYP2C9_Substrate_CarbonMangels"": 0.12992128729820251, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 49.52548330404218, ""CYP2C9_Veith"": 0.03697348013520241, ""CYP2C9_Veith_drugbank_approved_percentile"": 50.75571177504394, ""CYP2D6_Substrate_CarbonMangels"": 0.14923104643821716, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 60.21089630931459, ""CYP2D6_Veith"": 0.07476707547903061, ""CYP2D6_Veith_drugbank_approved_percentile"": 55.50087873462215, ""CYP3A4_Substrate_CarbonMangels"": 0.2611066699028015, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 33.743409490333924, ""CYP3A4_Veith"": 0.04384478181600571, ""CYP3A4_Veith_drugbank_approved_percentile"": 48.2249560632689, ""Caco2_Wang"": -4.168036460876465, ""Caco2_Wang_drugbank_approved_percentile"": 95.95782073813709, ""Carcinogens_Lagunin"": 0.15418210625648499, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 46.85413005272408, ""Clearance_Hepatocyte_AZ"": 93.44361877441406, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 85.58875219683657, ""Clearance_Microsome_AZ"": 41.00852584838867, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 62.425307557117755, ""ClinTox"": 0.053886525332927704, ""ClinTox_drugbank_approved_percentile"": 33.81370826010545, ""DILI"": 0.6206105947494507, ""DILI_drugbank_approved_percentile"": 61.47627416520211, ""HIA_Hou"": 0.9999979138374329, ""HIA_Hou_drugbank_approved_percentile"": 96.27416520210897, ""Half_Life_Obach"": 11.297605514526367, ""Half_Life_Obach_drugbank_approved_percentile"": 42.21441124780317, ""HydrationFreeEnergy_FreeSolv"": -4.8990936279296875, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 93.53251318101934, ""LD50_Zhu"": 2.2728981971740723, ""LD50_Zhu_drugbank_approved_percentile"": 39.36731107205624, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.9560203552246094, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 61.6871704745167, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.02147601917386055, ""NR-AR-LBD"": 0.007962015457451344, ""NR-AR-LBD_drugbank_approved_percentile"": 41.0896309314587, ""NR-AR_drugbank_approved_percentile"": 43.33919156414763, ""NR-AhR"": 0.4398435950279236, ""NR-AhR_drugbank_approved_percentile"": 91.42355008787347, ""NR-Aromatase"": 0.027636369690299034, ""NR-Aromatase_drugbank_approved_percentile"": 54.62214411247804, ""NR-ER"": 0.11715545505285263, ""NR-ER-LBD"": 0.011710146442055702, ""NR-ER-LBD_drugbank_approved_percentile"": 39.89455184534271, ""NR-ER_drugbank_approved_percentile"": 64.99121265377856, ""NR-PPAR-gamma"": 0.0071599544025957584, ""NR-PPAR-gamma_drugbank_approved_percentile"": 52.056239015817226, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9774161577224731, ""PAMPA_NCATS_drugbank_approved_percentile"": 91.63444639718806, ""PPBR_AZ"": 62.6212158203125, ""PPBR_AZ_drugbank_approved_percentile"": 38.66432337434095, ""Pgp_Broccatelli"": 0.006862330250442028, ""Pgp_Broccatelli_drugbank_approved_percentile"": 29.982425307557122, ""QED"": 0.5397735725540235, ""QED_drugbank_approved_percentile"": 51.91564147627417, ""SR-ARE"": 0.11284556239843369, ""SR-ARE_drugbank_approved_percentile"": 47.557117750439375, ""SR-ATAD5"": 0.04954677075147629, ""SR-ATAD5_drugbank_approved_percentile"": 77.60984182776802, ""SR-HSE"": 0.0615873821079731, ""SR-HSE_drugbank_approved_percentile"": 76.41476274165203, ""SR-MMP"": 0.03242405876517296, ""SR-MMP_drugbank_approved_percentile"": 48.7170474516696, ""SR-p53"": 0.020438319072127342, ""SR-p53_drugbank_approved_percentile"": 42.601054481546576, ""Skin_Reaction"": 0.7368140816688538, ""Skin_Reaction_drugbank_approved_percentile"": 77.3286467486819, ""Solubility_AqSolDB"": -1.658982515335083, ""Solubility_AqSolDB_drugbank_approved_percentile"": 75.43057996485062, ""VDss_Lombardo"": 1.1063176393508911, ""VDss_Lombardo_drugbank_approved_percentile"": 46.889279437609844, ""hERG"": 0.10897712409496307, ""hERG_drugbank_approved_percentile"": 32.40773286467487, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 2.2962999999999996, ""logP_drugbank_approved_percentile"": 48.787346221441126, ""molecular_weight"": 135.191, ""molecular_weight_drugbank_approved_percentile"": 7.029876977152901, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 12.89, ""tpsa_drugbank_approved_percentile"": 7.557117750439368}"
Coumarin,0,O=c1ccc2ccccc2o1,,,,seed,"{""child_canonical_smiles"": ""O=c1ccc2ccccc2o1"", ""operation"": ""seed"", ""operator_detail"": ""standardized_input"", ""parent_ids"": [], ""parent_smiles"": []}",evaluated,0.5302216682110639,1.6719282209126138,0.8765611766699564,high_CYP1A2_Veith;high_DILI;high_Skin_Reaction,False,0.8083432737511183,True,146.14499999999998,1.793,30.21,0,2,0,2,"{""AMES"": 0.09439121186733246, ""AMES_drugbank_approved_percentile"": 26.22144112478032, ""BBB_Martins"": 0.9796520471572876, ""BBB_Martins_drugbank_approved_percentile"": 89.77152899824254, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.9324272274971008, ""Bioavailability_Ma_drugbank_approved_percentile"": 90.82601054481547, ""CYP1A2_Veith"": 0.8809254765510559, ""CYP1A2_Veith_drugbank_approved_percentile"": 94.0597539543058, ""CYP2C19_Veith"": 0.29131418466567993, ""CYP2C19_Veith_drugbank_approved_percentile"": 73.67311072056239, ""CYP2C9_Substrate_CarbonMangels"": 0.3154382109642029, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 88.89279437609842, ""CYP2C9_Veith"": 0.0660078153014183, ""CYP2C9_Veith_drugbank_approved_percentile"": 59.57820738137083, ""CYP2D6_Substrate_CarbonMangels"": 0.14305999875068665, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 59.12126537785589, ""CYP2D6_Veith"": 0.011818790808320045, ""CYP2D6_Veith_drugbank_approved_percentile"": 27.065026362038665, ""CYP3A4_Substrate_CarbonMangels"": 0.29919978976249695, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 37.46924428822496, ""CYP3A4_Veith"": 0.004956649616360664, ""CYP3A4_Veith_drugbank_approved_percentile"": 29.103690685413007, ""Caco2_Wang"": -4.067509174346924, ""Caco2_Wang_drugbank_approved_percentile"": 97.36379613356767, ""Carcinogens_Lagunin"": 0.1443004459142685, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 44.42882249560633, ""Clearance_Hepatocyte_AZ"": 85.15652465820312, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 81.96836555360282, ""Clearance_Microsome_AZ"": 28.092336654663086, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 52.513181019332166, ""ClinTox"": 0.02787502110004425, ""ClinTox_drugbank_approved_percentile"": 17.715289982425308, ""DILI"": 0.681832492351532, ""DILI_drugbank_approved_percentile"": 64.74516695957821, ""HIA_Hou"": 0.9999936819076538, ""HIA_Hou_drugbank_approved_percentile"": 92.79437609841828, ""Half_Life_Obach"": 5.761625289916992, ""Half_Life_Obach_drugbank_approved_percentile"": 32.37258347978911, ""HydrationFreeEnergy_FreeSolv"": -6.158062934875488, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 90.50966608084359, ""LD50_Zhu"": 2.076353073120117, ""LD50_Zhu_drugbank_approved_percentile"": 27.17047451669596, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.8232635259628296, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 58.875219683655544, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.026964057236909866, ""NR-AR-LBD"": 0.00408574752509594, ""NR-AR-LBD_drugbank_approved_percentile"": 23.40949033391916, ""NR-AR_drugbank_approved_percentile"": 51.91564147627417, ""NR-AhR"": 0.06521971523761749, ""NR-AhR_drugbank_approved_percentile"": 66.50263620386644, ""NR-Aromatase"": 0.006354494486004114, ""NR-Aromatase_drugbank_approved_percentile"": 33.286467486818985, ""NR-ER"": 0.1569964587688446, ""NR-ER-LBD"": 0.010485569015145302, ""NR-ER-LBD_drugbank_approved_percentile"": 36.977152899824254, ""NR-ER_drugbank_approved_percentile"": 76.62565905096662, ""NR-PPAR-gamma"": 0.008163684979081154, ""NR-PPAR-gamma_drugbank_approved_percentile"": 54.41124780316345, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9725114703178406, ""PAMPA_NCATS_drugbank_approved_percentile"": 88.96309314586996, ""PPBR_AZ"": 69.17780303955078, ""PPBR_AZ_drugbank_approved_percentile"": 45.13181019332162, ""Pgp_Broccatelli"": 0.014754049479961395, ""Pgp_Broccatelli_drugbank_approved_percentile"": 36.098418277680146, ""QED"": 0.5302216682110639, ""QED_drugbank_approved_percentile"": 50.474516695957824, ""SR-ARE"": 0.04053859785199165, ""SR-ARE_drugbank_approved_percentile"": 22.24956063268893, ""SR-ATAD5"": 0.013218497857451439, ""SR-ATAD5_drugbank_approved_percentile"": 56.76625659050967, ""SR-HSE"": 0.01203180756419897, ""SR-HSE_drugbank_approved_percentile"": 44.49912126537786, ""SR-MMP"": 0.023013979196548462, ""SR-MMP_drugbank_approved_percentile"": 44.32337434094904, ""SR-p53"": 0.006637655198574066, ""SR-p53_drugbank_approved_percentile"": 23.97188049209139, ""Skin_Reaction"": 0.5842835903167725, ""Skin_Reaction_drugbank_approved_percentile"": 58.20738137082601, ""Solubility_AqSolDB"": -2.000941514968872, ""Solubility_AqSolDB_drugbank_approved_percentile"": 71.03690685413005, ""VDss_Lombardo"": -1.2785210609436035, ""VDss_Lombardo_drugbank_approved_percentile"": 23.79613356766257, ""hERG"": 0.061610616743564606, ""hERG_drugbank_approved_percentile"": 26.678383128295255, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 1.793, ""logP_drugbank_approved_percentile"": 41.54657293497364, ""molecular_weight"": 146.14499999999998, ""molecular_weight_drugbank_approved_percentile"": 8.787346221441126, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 30.21, ""tpsa_drugbank_approved_percentile"": 15.729349736379614}"
Ibuprofen,0,CC(C)Cc1ccc(C(C)C(=O)O)cc1,,,,seed,"{""child_canonical_smiles"": ""CC(C)Cc1ccc(C(C)C(=O)O)cc1"", ""operation"": ""seed"", ""operator_detail"": ""standardized_input"", ""parent_ids"": [], ""parent_smiles"": []}",evaluated,0.8215995486924976,2.1917554204925054,0.9046634225502472,,False,0.8793941100848328,True,206.28499999999997,3.073200000000001,37.3,1,1,4,1,"{""AMES"": 0.009256293997168541, ""AMES_drugbank_approved_percentile"": 2.5307557117750443, ""BBB_Martins"": 0.46091094613075256, ""BBB_Martins_drugbank_approved_percentile"": 30.158172231985944, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9004958271980286, ""Bioavailability_Ma_drugbank_approved_percentile"": 79.19156414762742, ""CYP1A2_Veith"": 0.024648116901516914, ""CYP1A2_Veith_drugbank_approved_percentile"": 39.12126537785589, ""CYP2C19_Veith"": 0.07909664511680603, ""CYP2C19_Veith_drugbank_approved_percentile"": 47.873462214411255, ""CYP2C9_Substrate_CarbonMangels"": 0.43983936309814453, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 96.76625659050967, ""CYP2C9_Veith"": 0.1060338020324707, ""CYP2C9_Veith_drugbank_approved_percentile"": 66.50263620386644, ""CYP2D6_Substrate_CarbonMangels"": 0.11357787996530533, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 51.21265377855888, ""CYP2D6_Veith"": 0.03869655355811119, ""CYP2D6_Veith_drugbank_approved_percentile"": 45.30755711775044, ""CYP3A4_Substrate_CarbonMangels"": 0.4007020592689514, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 46.010544815465735, ""CYP3A4_Veith"": 0.01103297807276249, ""CYP3A4_Veith_drugbank_approved_percentile"": 35.32513181019333, ""Caco2_Wang"": -4.582968711853027, ""Caco2_Wang_drugbank_approved_percentile"": 75.53602811950792, ""Carcinogens_Lagunin"": 0.2647514343261719, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 71.84534270650265, ""Clearance_Hepatocyte_AZ"": 29.085580825805664, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 47.557117750439375, ""Clearance_Microsome_AZ"": 3.244582414627075, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 27.451669595782075, ""ClinTox"": 0.05966397374868393, ""ClinTox_drugbank_approved_percentile"": 36.239015817223205, ""DILI"": 0.434288889169693, ""DILI_drugbank_approved_percentile"": 51.95079086115994, ""HIA_Hou"": 0.9865253567695618, ""HIA_Hou_drugbank_approved_percentile"": 37.85588752196837, ""Half_Life_Obach"": -13.296335220336914, ""Half_Life_Obach_drugbank_approved_percentile"": 4.991212653778559, ""HydrationFreeEnergy_FreeSolv"": -7.565707206726074, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 86.0456942003515, ""LD50_Zhu"": 2.4361205101013184, ""LD50_Zhu_drugbank_approved_percentile"": 49.45518453427066, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.8412652015686035, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 43.47978910369069, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.015312468633055687, ""NR-AR-LBD"": 0.004032825585454702, ""NR-AR-LBD_drugbank_approved_percentile"": 22.88224956063269, ""NR-AR_drugbank_approved_percentile"": 31.177504393673114, ""NR-AhR"": 0.004630265757441521, ""NR-AhR_drugbank_approved_percentile"": 26.01054481546573, ""NR-Aromatase"": 0.015241320244967937, ""NR-Aromatase_drugbank_approved_percentile"": 46.432337434094904, ""NR-ER"": 0.10417445749044418, ""NR-ER-LBD"": 0.0426860973238945, ""NR-ER-LBD_drugbank_approved_percentile"": 72.091388400703, ""NR-ER_drugbank_approved_percentile"": 58.94551845342707, ""NR-PPAR-gamma"": 0.10767783969640732, ""NR-PPAR-gamma_drugbank_approved_percentile"": 88.85764499121267, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.6247332096099854, ""PAMPA_NCATS_drugbank_approved_percentile"": 39.5079086115993, ""PPBR_AZ"": 81.41496276855469, ""PPBR_AZ_drugbank_approved_percentile"": 57.328646748681905, ""Pgp_Broccatelli"": 0.059220828115940094, ""Pgp_Broccatelli_drugbank_approved_percentile"": 47.66256590509666, ""QED"": 0.8215995486924976, ""QED_drugbank_approved_percentile"": 91.86291739894553, ""SR-ARE"": 0.07968278229236603, ""SR-ARE_drugbank_approved_percentile"": 38.523725834797894, ""SR-ATAD5"": 0.00263018230907619, ""SR-ATAD5_drugbank_approved_percentile"": 28.400702987697716, ""SR-HSE"": 0.017962966114282608, ""SR-HSE_drugbank_approved_percentile"": 52.61862917398946, ""SR-MMP"": 0.06883522123098373, ""SR-MMP_drugbank_approved_percentile"": 59.29701230228471, ""SR-p53"": 0.012941734865307808, ""SR-p53_drugbank_approved_percentile"": 34.30579964850615, ""Skin_Reaction"": 0.39617860317230225, ""Skin_Reaction_drugbank_approved_percentile"": 33.25131810193322, ""Solubility_AqSolDB"": -2.796921491622925, ""Solubility_AqSolDB_drugbank_approved_percentile"": 56.16871704745167, ""VDss_Lombardo"": -2.4675374031066895, ""VDss_Lombardo_drugbank_approved_percentile"": 13.49736379613357, ""hERG"": 0.12716570496559143, ""hERG_drugbank_approved_percentile"": 34.76274165202109, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 3.073200000000001, ""logP_drugbank_approved_percentile"": 62.26713532513182, ""molecular_weight"": 206.28499999999997, ""molecular_weight_drugbank_approved_percentile"": 18.629173989455186, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 37.3, ""tpsa_drugbank_approved_percentile"": 19.68365553602812}"
Indole,0,c1ccc2[nH]ccc2c1,,,,seed,"{""child_canonical_smiles"": ""c1ccc2[nH]ccc2c1"", ""operation"": ""seed"", ""operator_detail"": ""standardized_input"", ""parent_ids"": [], ""parent_smiles"": []}",evaluated,0.5439155908694729,1.7397972379947877,0.8484288508555403,high_CYP1A2_Veith;high_Skin_Reaction,False,0.7805552906580616,False,117.15099999999997,2.1678999999999995,15.79,1,0,0,2,"{""AMES"": 0.3890944719314575, ""AMES_drugbank_approved_percentile"": 69.24428822495607, ""BBB_Martins"": 0.9770610928535461, ""BBB_Martins_drugbank_approved_percentile"": 88.50615114235502, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9298890829086304, ""Bioavailability_Ma_drugbank_approved_percentile"": 89.87697715289983, ""CYP1A2_Veith"": 0.96063631772995, ""CYP1A2_Veith_drugbank_approved_percentile"": 97.60984182776802, ""CYP2C19_Veith"": 0.3887762129306793, ""CYP2C19_Veith_drugbank_approved_percentile"": 80.35149384885766, ""CYP2C9_Substrate_CarbonMangels"": 0.14858311414718628, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 55.465729349736385, ""CYP2C9_Veith"": 0.03091682866215706, ""CYP2C9_Veith_drugbank_approved_percentile"": 48.471001757469246, ""CYP2D6_Substrate_CarbonMangels"": 0.14802277088165283, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 60.00000000000001, ""CYP2D6_Veith"": 0.08220291137695312, ""CYP2D6_Veith_drugbank_approved_percentile"": 56.8365553602812, ""CYP3A4_Substrate_CarbonMangels"": 0.225454181432724, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 30.193321616871707, ""CYP3A4_Veith"": 0.016095448285341263, ""CYP3A4_Veith_drugbank_approved_percentile"": 38.66432337434095, ""Caco2_Wang"": -4.259210586547852, ""Caco2_Wang_drugbank_approved_percentile"": 94.02460456942005, ""Carcinogens_Lagunin"": 0.11494787782430649, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 34.97363796133568, ""Clearance_Hepatocyte_AZ"": 92.45234680175781, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 85.0615114235501, ""Clearance_Microsome_AZ"": 42.38190460205078, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 63.55008787346222, ""ClinTox"": 0.033008452504873276, ""ClinTox_drugbank_approved_percentile"": 21.72231985940246, ""DILI"": 0.42117804288864136, ""DILI_drugbank_approved_percentile"": 51.03690685413006, ""HIA_Hou"": 0.9999982118606567, ""HIA_Hou_drugbank_approved_percentile"": 96.55536028119509, ""Half_Life_Obach"": 25.421586990356445, ""Half_Life_Obach_drugbank_approved_percentile"": 64.56942003514939, ""HydrationFreeEnergy_FreeSolv"": -6.199986457824707, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 90.4042179261863, ""LD50_Zhu"": 2.255892753601074, ""LD50_Zhu_drugbank_approved_percentile"": 38.31282952548331, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 2.2909998893737793, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 67.34622144112478, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.015538985840976238, ""NR-AR-LBD"": 0.002995504532009363, ""NR-AR-LBD_drugbank_approved_percentile"": 17.539543057996486, ""NR-AR_drugbank_approved_percentile"": 31.634446397188054, ""NR-AhR"": 0.227326899766922, ""NR-AhR_drugbank_approved_percentile"": 82.7768014059754, ""NR-Aromatase"": 0.017033349722623825, ""NR-Aromatase_drugbank_approved_percentile"": 48.04920913884008, ""NR-ER"": 0.1544119119644165, ""NR-ER-LBD"": 0.01684005744755268, ""NR-ER-LBD_drugbank_approved_percentile"": 49.84182776801406, ""NR-ER_drugbank_approved_percentile"": 75.88752196836556, ""NR-PPAR-gamma"": 0.0047666453756392, ""NR-PPAR-gamma_drugbank_approved_percentile"": 44.63971880492092, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9668692350387573, ""PAMPA_NCATS_drugbank_approved_percentile"": 85.58875219683657, ""PPBR_AZ"": 68.47998809814453, ""PPBR_AZ_drugbank_approved_percentile"": 44.18277680140598, ""Pgp_Broccatelli"": 0.006990130990743637, ""Pgp_Broccatelli_drugbank_approved_percentile"": 30.123022847100177, ""QED"": 0.5439155908694729, ""QED_drugbank_approved_percentile"": 52.61862917398946, ""SR-ARE"": 0.07976095378398895, ""SR-ARE_drugbank_approved_percentile"": 38.59402460456943, ""SR-ATAD5"": 0.014928680844604969, ""SR-ATAD5_drugbank_approved_percentile"": 59.26186291739895, ""SR-HSE"": 0.03339772671461105, ""SR-HSE_drugbank_approved_percentile"": 63.79613356766257, ""SR-MMP"": 0.0456857793033123, ""SR-MMP_drugbank_approved_percentile"": 53.63796133567663, ""SR-p53"": 0.009569077752530575, ""SR-p53_drugbank_approved_percentile"": 29.314586994727595, ""Skin_Reaction"": 0.7965091466903687, ""Skin_Reaction_drugbank_approved_percentile"": 84.60456942003516, ""Solubility_AqSolDB"": -2.2847747802734375, ""Solubility_AqSolDB_drugbank_approved_percentile"": 65.83479789103691, ""VDss_Lombardo"": 5.545349597930908, ""VDss_Lombardo_drugbank_approved_percentile"": 77.04745166959579, ""hERG"": 0.12656614184379578, ""hERG_drugbank_approved_percentile"": 34.55184534270651, ""hydrogen_bond_acceptors"": 0.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 1.9332161687170477, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.1678999999999995, ""logP_drugbank_approved_percentile"": 46.99472759226714, ""molecular_weight"": 117.15099999999997, ""molecular_weight_drugbank_approved_percentile"": 4.956063268892795, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 15.79, ""tpsa_drugbank_approved_percentile"": 7.873462214411249}"
Metformin,0,CN(C)C(=N)NC(=N)N,,,,seed,"{""child_canonical_smiles"": ""CN(C)C(=N)NC(=N)N"", ""operation"": ""seed"", ""operator_detail"": ""standardized_input"", ""parent_ids"": [], ""parent_smiles"": []}",evaluated,0.24878483893146577,3.6740720631696133,0.8720982325829498,low_Bioavailability_Ma;low_HIA_Hou;low_PAMPA_NCATS;high_Skin_Reaction,False,0.6720273015293713,False,129.167,-1.034159999999999,88.99000000000001,4,2,0,0,"{""AMES"": 0.10945568233728409, ""AMES_drugbank_approved_percentile"": 29.595782073813712, ""BBB_Martins"": 0.39697855710983276, ""BBB_Martins_drugbank_approved_percentile"": 25.4481546572935, ""BRENK_alert"": 2.0, ""BRENK_alert_drugbank_approved_percentile"": 87.9261862917399, ""Bioavailability_Ma"": 0.37313202023506165, ""Bioavailability_Ma_drugbank_approved_percentile"": 11.56414762741652, ""CYP1A2_Veith"": 0.005889569409191608, ""CYP1A2_Veith_drugbank_approved_percentile"": 25.940246045694202, ""CYP2C19_Veith"": 0.0042160130105912685, ""CYP2C19_Veith_drugbank_approved_percentile"": 7.311072056239016, ""CYP2C9_Substrate_CarbonMangels"": 0.0015471165534108877, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 5.834797891036907, ""CYP2C9_Veith"": 0.000512370141223073, ""CYP2C9_Veith_drugbank_approved_percentile"": 4.991212653778559, ""CYP2D6_Substrate_CarbonMangels"": 0.23714518547058105, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 71.8804920913884, ""CYP2D6_Veith"": 0.03443437069654465, ""CYP2D6_Veith_drugbank_approved_percentile"": 43.2688927943761, ""CYP3A4_Substrate_CarbonMangels"": 0.01608676090836525, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 3.4094903339191567, ""CYP3A4_Veith"": 5.125807365402579e-05, ""CYP3A4_Veith_drugbank_approved_percentile"": 3.3391915641476277, ""Caco2_Wang"": -6.721393585205078, ""Caco2_Wang_drugbank_approved_percentile"": 7.557117750439368, ""Carcinogens_Lagunin"": 0.12364586442708969, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 38.17223198594025, ""Clearance_Hepatocyte_AZ"": -7.345911979675293, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 10.439367311072058, ""Clearance_Microsome_AZ"": -6.114838123321533, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 18.031634446397188, ""ClinTox"": 0.001784827560186386, ""ClinTox_drugbank_approved_percentile"": 3.0228471001757473, ""DILI"": 0.0018643410876393318, ""DILI_drugbank_approved_percentile"": 1.898066783831283, ""HIA_Hou"": 0.2894292175769806, ""HIA_Hou_drugbank_approved_percentile"": 11.880492091388401, ""Half_Life_Obach"": -5.421422004699707, ""Half_Life_Obach_drugbank_approved_percentile"": 13.251318101933217, ""HydrationFreeEnergy_FreeSolv"": -24.77902603149414, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 9.420035149384887, ""LD50_Zhu"": 2.08144211769104, ""LD50_Zhu_drugbank_approved_percentile"": 27.521968365553604, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -1.9057652950286865, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 9.349736379613358, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.012242807075381279, ""NR-AR-LBD"": 0.0026939911767840385, ""NR-AR-LBD_drugbank_approved_percentile"": 15.782073813708262, ""NR-AR_drugbank_approved_percentile"": 24.04217926186292, ""NR-AhR"": 0.004426981322467327, ""NR-AhR_drugbank_approved_percentile"": 25.30755711775044, ""NR-Aromatase"": 0.0008966281893663108, ""NR-Aromatase_drugbank_approved_percentile"": 9.736379613356767, ""NR-ER"": 0.024839229881763458, ""NR-ER-LBD"": 0.007851559668779373, ""NR-ER-LBD_drugbank_approved_percentile"": 28.927943760984185, ""NR-ER_drugbank_approved_percentile"": 2.9876977152899826, ""NR-PPAR-gamma"": 3.3330510632367805e-05, ""NR-PPAR-gamma_drugbank_approved_percentile"": 3.9718804920913886, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.15567192435264587, ""PAMPA_NCATS_drugbank_approved_percentile"": 20.0, ""PPBR_AZ"": -3.5784010887145996, ""PPBR_AZ_drugbank_approved_percentile"": 2.1089630931458703, ""Pgp_Broccatelli"": 9.947745274985209e-05, ""Pgp_Broccatelli_drugbank_approved_percentile"": 2.81195079086116, ""QED"": 0.24878483893146577, ""QED_drugbank_approved_percentile"": 15.114235500878737, ""SR-ARE"": 0.03710400313138962, ""SR-ARE_drugbank_approved_percentile"": 20.492091388400706, ""SR-ATAD5"": 0.0001386134244967252, ""SR-ATAD5_drugbank_approved_percentile"": 3.268892794376099, ""SR-HSE"": 0.0004344987100921571, ""SR-HSE_drugbank_approved_percentile"": 5.905096660808437, ""SR-MMP"": 0.003776244819164276, ""SR-MMP_drugbank_approved_percentile"": 25.58875219683656, ""SR-p53"": 0.0006074144039303064, ""SR-p53_drugbank_approved_percentile"": 3.725834797891037, ""Skin_Reaction"": 0.8517130017280579, ""Skin_Reaction_drugbank_approved_percentile"": 89.87697715289983, ""Solubility_AqSolDB"": -0.5531934499740601, ""Solubility_AqSolDB_drugbank_approved_percentile"": 89.10369068541301, ""VDss_Lombardo"": -1.4963734149932861, ""VDss_Lombardo_drugbank_approved_percentile"": 21.968365553602816, ""hERG"": 0.042868804186582565, ""hERG_drugbank_approved_percentile"": 22.460456942003518, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 4.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 86.90685413005274, ""logP"": -1.034159999999999, ""logP_drugbank_approved_percentile"": 14.622144112478033, ""molecular_weight"": 129.167, ""molecular_weight_drugbank_approved_percentile"": 6.151142355008788, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 88.99000000000001, ""tpsa_drugbank_approved_percentile"": 60.597539543058005}"
N-Propylbenzamide,0,CCCNC(=O)c1ccccc1,,,,seed,"{""child_canonical_smiles"": ""CCCNC(=O)c1ccccc1"", ""operation"": ""seed"", ""operator_detail"": ""standardized_input"", ""parent_ids"": [], ""parent_smiles"": []}",evaluated,0.723214757864113,1.2015791179689224,0.9045138508728188,high_CYP1A2_Veith;high_Skin_Reaction,False,0.8822355024152155,True,163.22,1.8264,29.1,1,1,3,1,"{""AMES"": 0.06986097246408463, ""AMES_drugbank_approved_percentile"": 19.156414762741655, ""BBB_Martins"": 0.9840389490127563, ""BBB_Martins_drugbank_approved_percentile"": 92.40773286467487, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9407235980033875, ""Bioavailability_Ma_drugbank_approved_percentile"": 93.28646748681899, ""CYP1A2_Veith"": 0.6438515782356262, ""CYP1A2_Veith_drugbank_approved_percentile"": 85.76449912126539, ""CYP2C19_Veith"": 0.26003995537757874, ""CYP2C19_Veith_drugbank_approved_percentile"": 70.86115992970123, ""CYP2C9_Substrate_CarbonMangels"": 0.28913599252700806, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 86.0456942003515, ""CYP2C9_Veith"": 0.039603978395462036, ""CYP2C9_Veith_drugbank_approved_percentile"": 51.880492091388405, ""CYP2D6_Substrate_CarbonMangels"": 0.23683862388134003, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 71.81019332161688, ""CYP2D6_Veith"": 0.021176286041736603, ""CYP2D6_Veith_drugbank_approved_percentile"": 35.922671353251324, ""CYP3A4_Substrate_CarbonMangels"": 0.3638114035129547, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 42.70650263620387, ""CYP3A4_Veith"": 0.0030997146386653185, ""CYP3A4_Veith_drugbank_approved_percentile"": 25.30755711775044, ""Caco2_Wang"": -4.174870491027832, ""Caco2_Wang_drugbank_approved_percentile"": 95.85237258347979, ""Carcinogens_Lagunin"": 0.15902701020240784, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 48.471001757469246, ""Clearance_Hepatocyte_AZ"": 76.02647399902344, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 77.99648506151144, ""Clearance_Microsome_AZ"": 29.788375854492188, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 53.919156414762746, ""ClinTox"": 0.03325534984469414, ""ClinTox_drugbank_approved_percentile"": 21.86291739894552, ""DILI"": 0.4558783173561096, ""DILI_drugbank_approved_percentile"": 53.0755711775044, ""HIA_Hou"": 0.9999904632568359, ""HIA_Hou_drugbank_approved_percentile"": 90.57996485061513, ""Half_Life_Obach"": 7.7308669090271, ""Half_Life_Obach_drugbank_approved_percentile"": 35.746924428822496, ""HydrationFreeEnergy_FreeSolv"": -7.301966190338135, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 87.17047451669596, ""LD50_Zhu"": 2.1796069145202637, ""LD50_Zhu_drugbank_approved_percentile"": 33.35676625659051, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.431151032447815, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 52.26713532513182, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.009657572023570538, ""NR-AR-LBD"": 0.0015502372989431024, ""NR-AR-LBD_drugbank_approved_percentile"": 9.138840070298771, ""NR-AR_drugbank_approved_percentile"": 17.3286467486819, ""NR-AhR"": 0.021774044260382652, ""NR-AhR_drugbank_approved_percentile"": 50.4042179261863, ""NR-Aromatase"": 0.004107377957552671, ""NR-Aromatase_drugbank_approved_percentile"": 27.135325131810195, ""NR-ER"": 0.07859107851982117, ""NR-ER-LBD"": 0.0036060097627341747, ""NR-ER-LBD_drugbank_approved_percentile"": 12.72407732864675, ""NR-ER_drugbank_approved_percentile"": 44.49912126537786, ""NR-PPAR-gamma"": 0.002748198574408889, ""NR-PPAR-gamma_drugbank_approved_percentile"": 34.76274165202109, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9795172810554504, ""PAMPA_NCATS_drugbank_approved_percentile"": 92.47803163444641, ""PPBR_AZ"": 50.48303985595703, ""PPBR_AZ_drugbank_approved_percentile"": 28.57644991212654, ""Pgp_Broccatelli"": 0.00943438895046711, ""Pgp_Broccatelli_drugbank_approved_percentile"": 32.4780316344464, ""QED"": 0.723214757864113, ""QED_drugbank_approved_percentile"": 78.24253075571178, ""SR-ARE"": 0.015696361660957336, ""SR-ARE_drugbank_approved_percentile"": 6.889279437609843, ""SR-ATAD5"": 0.002915213815867901, ""SR-ATAD5_drugbank_approved_percentile"": 29.912126537785593, ""SR-HSE"": 0.005447911564260721, ""SR-HSE_drugbank_approved_percentile"": 29.560632688927946, ""SR-MMP"": 0.006944363005459309, ""SR-MMP_drugbank_approved_percentile"": 32.12653778558875, ""SR-p53"": 0.0019138101488351822, ""SR-p53_drugbank_approved_percentile"": 9.701230228471003, ""Skin_Reaction"": 0.5583245754241943, ""Skin_Reaction_drugbank_approved_percentile"": 55.11423550087874, ""Solubility_AqSolDB"": -1.7391221523284912, ""Solubility_AqSolDB_drugbank_approved_percentile"": 74.69244288224957, ""VDss_Lombardo"": -0.8443444967269897, ""VDss_Lombardo_drugbank_approved_percentile"": 27.065026362038665, ""hERG"": 0.08985306322574615, ""hERG_drugbank_approved_percentile"": 30.158172231985944, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 1.8264, ""logP_drugbank_approved_percentile"": 41.89806678383129, ""molecular_weight"": 163.22, ""molecular_weight_drugbank_approved_percentile"": 11.70474516695958, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 29.1, ""tpsa_drugbank_approved_percentile"": 14.253075571177506}"
Quinoline,0,c1ccc2ncccc2c1,,,,seed,"{""child_canonical_smiles"": ""c1ccc2ncccc2c1"", ""operation"": ""seed"", ""operator_detail"": ""standardized_input"", ""parent_ids"": [], ""parent_smiles"": []}",evaluated,0.5311915584041306,1.3477370589832063,0.882989134553268,high_CYP1A2_Veith;high_Skin_Reaction,False,0.8121503040671364,False,129.16199999999998,2.2348,12.89,0,1,0,2,"{""AMES"": 0.29703477025032043, ""AMES_drugbank_approved_percentile"": 59.75395430579965, ""BBB_Martins"": 0.9886115193367004, ""BBB_Martins_drugbank_approved_percentile"": 95.50087873462215, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9555489420890808, ""Bioavailability_Ma_drugbank_approved_percentile"": 97.22319859402461, ""CYP1A2_Veith"": 0.9079276919364929, ""CYP1A2_Veith_drugbank_approved_percentile"": 95.18453427065027, ""CYP2C19_Veith"": 0.20434530079364777, ""CYP2C19_Veith_drugbank_approved_percentile"": 65.5536028119508, ""CYP2C9_Substrate_CarbonMangels"": 0.18921735882759094, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 67.34622144112478, ""CYP2C9_Veith"": 0.011255967430770397, ""CYP2C9_Veith_drugbank_approved_percentile"": 33.77855887521969, ""CYP2D6_Substrate_CarbonMangels"": 0.16138646006584167, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 62.741652021089635, ""CYP2D6_Veith"": 0.026878366246819496, ""CYP2D6_Veith_drugbank_approved_percentile"": 39.82425307557118, ""CYP3A4_Substrate_CarbonMangels"": 0.21605929732322693, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 28.506151142355012, ""CYP3A4_Veith"": 0.005676562897861004, ""CYP3A4_Veith_drugbank_approved_percentile"": 30.333919156414765, ""Caco2_Wang"": -4.166262626647949, ""Caco2_Wang_drugbank_approved_percentile"": 95.99297012302286, ""Carcinogens_Lagunin"": 0.13007648289203644, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 40.21089630931459, ""Clearance_Hepatocyte_AZ"": 94.2729721069336, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 85.94024604569421, ""Clearance_Microsome_AZ"": 40.070030212402344, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 61.89806678383129, ""ClinTox"": 0.0328691266477108, ""ClinTox_drugbank_approved_percentile"": 21.54657293497364, ""DILI"": 0.4740506112575531, ""DILI_drugbank_approved_percentile"": 54.48154657293498, ""HIA_Hou"": 0.9999986886978149, ""HIA_Hou_drugbank_approved_percentile"": 97.04745166959579, ""Half_Life_Obach"": 9.509875297546387, ""Half_Life_Obach_drugbank_approved_percentile"": 39.19156414762742, ""HydrationFreeEnergy_FreeSolv"": -4.407498836517334, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 94.51669595782074, ""LD50_Zhu"": 2.173198699951172, ""LD50_Zhu_drugbank_approved_percentile"": 32.93497363796134, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.8945928812026978, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 60.281195079086125, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.014219783246517181, ""NR-AR-LBD"": 0.002358138095587492, ""NR-AR-LBD_drugbank_approved_percentile"": 14.059753954305801, ""NR-AR_drugbank_approved_percentile"": 28.857644991212656, ""NR-AhR"": 0.07200667262077332, ""NR-AhR_drugbank_approved_percentile"": 67.69771528998243, ""NR-Aromatase"": 0.007301344536244869, ""NR-Aromatase_drugbank_approved_percentile"": 35.36028119507909, ""NR-ER"": 0.08908998966217041, ""NR-ER-LBD"": 0.005660599563270807, ""NR-ER-LBD_drugbank_approved_percentile"": 20.808435852372586, ""NR-ER_drugbank_approved_percentile"": 50.61511423550088, ""NR-PPAR-gamma"": 0.0029312630649656057, ""NR-PPAR-gamma_drugbank_approved_percentile"": 35.782073813708266, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9760360717773438, ""PAMPA_NCATS_drugbank_approved_percentile"": 91.07205623901582, ""PPBR_AZ"": 58.06243896484375, ""PPBR_AZ_drugbank_approved_percentile"": 34.340949033391915, ""Pgp_Broccatelli"": 0.0032868243288248777, ""Pgp_Broccatelli_drugbank_approved_percentile"": 23.72583479789104, ""QED"": 0.5311915584041306, ""QED_drugbank_approved_percentile"": 50.57996485061512, ""SR-ARE"": 0.028250709176063538, ""SR-ARE_drugbank_approved_percentile"": 15.184534270650264, ""SR-ATAD5"": 0.008389758877456188, ""SR-ATAD5_drugbank_approved_percentile"": 47.17047451669596, ""SR-HSE"": 0.01580183580517769, ""SR-HSE_drugbank_approved_percentile"": 50.08787346221442, ""SR-MMP"": 0.00769447535276413, ""SR-MMP_drugbank_approved_percentile"": 33.21616871704745, ""SR-p53"": 0.003658333793282509, ""SR-p53_drugbank_approved_percentile"": 16.379613356766257, ""Skin_Reaction"": 0.6720929145812988, ""Skin_Reaction_drugbank_approved_percentile"": 69.63093145869948, ""Solubility_AqSolDB"": -1.5385799407958984, ""Solubility_AqSolDB_drugbank_approved_percentile"": 76.97715289982426, ""VDss_Lombardo"": 0.4315391182899475, ""VDss_Lombardo_drugbank_approved_percentile"": 39.332161687170476, ""hERG"": 0.06801954656839371, ""hERG_drugbank_approved_percentile"": 27.521968365553604, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 2.2348, ""logP_drugbank_approved_percentile"": 48.1195079086116, ""molecular_weight"": 129.16199999999998, ""molecular_weight_drugbank_approved_percentile"": 6.115992970123023, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 12.89, ""tpsa_drugbank_approved_percentile"": 7.557117750439368}"
Salicylic acid,0,O=C(O)c1ccccc1O,,,,seed,"{""child_canonical_smiles"": ""O=C(O)c1ccccc1O"", ""operation"": ""seed"", ""operator_detail"": ""standardized_input"", ""parent_ids"": [], ""parent_smiles"": []}",evaluated,0.6102585058580265,1.4251103923165402,0.8965148462103335,low_PAMPA_NCATS,False,0.844187685250364,True,138.12199999999999,1.0903999999999998,57.53,2,2,1,1,"{""AMES"": 0.03964019939303398, ""AMES_drugbank_approved_percentile"": 10.509666080843585, ""BBB_Martins"": 0.546511709690094, ""BBB_Martins_drugbank_approved_percentile"": 36.37961335676626, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8094068765640259, ""Bioavailability_Ma_drugbank_approved_percentile"": 52.75922671353252, ""CYP1A2_Veith"": 0.03191022574901581, ""CYP1A2_Veith_drugbank_approved_percentile"": 41.652021089630935, ""CYP2C19_Veith"": 0.021814903244376183, ""CYP2C19_Veith_drugbank_approved_percentile"": 26.643233743409493, ""CYP2C9_Substrate_CarbonMangels"": 0.1963978111743927, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 68.78734622144113, ""CYP2C9_Veith"": 0.02133791148662567, ""CYP2C9_Veith_drugbank_approved_percentile"": 42.21441124780317, ""CYP2D6_Substrate_CarbonMangels"": 0.029711198061704636, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 22.49560632688928, ""CYP2D6_Veith"": 0.015504161827266216, ""CYP2D6_Veith_drugbank_approved_percentile"": 31.212653778558877, ""CYP3A4_Substrate_CarbonMangels"": 0.10872016847133636, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 16.520210896309315, ""CYP3A4_Veith"": 0.0010808536317199469, ""CYP3A4_Veith_drugbank_approved_percentile"": 18.383128295254835, ""Caco2_Wang"": -4.781301021575928, ""Caco2_Wang_drugbank_approved_percentile"": 60.94903339191565, ""Carcinogens_Lagunin"": 0.32987093925476074, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 80.91388400702988, ""Clearance_Hepatocyte_AZ"": 31.107091903686523, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 49.66608084358524, ""Clearance_Microsome_AZ"": -0.2851383090019226, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 24.007029876977153, ""ClinTox"": 0.11686650663614273, ""ClinTox_drugbank_approved_percentile"": 55.11423550087874, ""DILI"": 0.4491767883300781, ""DILI_drugbank_approved_percentile"": 52.68892794376099, ""HIA_Hou"": 0.9555882215499878, ""HIA_Hou_drugbank_approved_percentile"": 31.282952548330407, ""Half_Life_Obach"": -21.840320587158203, ""Half_Life_Obach_drugbank_approved_percentile"": 1.6520210896309315, ""HydrationFreeEnergy_FreeSolv"": -10.551024436950684, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 66.32688927943761, ""LD50_Zhu"": 2.1243393421173096, ""LD50_Zhu_drugbank_approved_percentile"": 29.841827768014063, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.7119144201278687, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 20.984182776801408, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.02086268737912178, ""NR-AR-LBD"": 0.004371351096779108, ""NR-AR-LBD_drugbank_approved_percentile"": 25.026362038664324, ""NR-AR_drugbank_approved_percentile"": 42.1792618629174, ""NR-AhR"": 0.03959690406918526, ""NR-AhR_drugbank_approved_percentile"": 59.050966608084366, ""NR-Aromatase"": 0.0022111483849585056, ""NR-Aromatase_drugbank_approved_percentile"": 19.82425307557118, ""NR-ER"": 0.06680499017238617, ""NR-ER-LBD"": 0.020418647676706314, ""NR-ER-LBD_drugbank_approved_percentile"": 54.86818980667839, ""NR-ER_drugbank_approved_percentile"": 36.37961335676626, ""NR-PPAR-gamma"": 0.008507201448082924, ""NR-PPAR-gamma_drugbank_approved_percentile"": 55.39543057996485, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.16226139664649963, ""PAMPA_NCATS_drugbank_approved_percentile"": 20.597539543057998, ""PPBR_AZ"": 62.3355598449707, ""PPBR_AZ_drugbank_approved_percentile"": 38.31282952548331, ""Pgp_Broccatelli"": 0.003701960202306509, ""Pgp_Broccatelli_drugbank_approved_percentile"": 24.67486818980668, ""QED"": 0.6102585058580265, ""QED_drugbank_approved_percentile"": 61.37082601054482, ""SR-ARE"": 0.06017359346151352, ""SR-ARE_drugbank_approved_percentile"": 31.599297012302287, ""SR-ATAD5"": 0.0051586320623755455, ""SR-ATAD5_drugbank_approved_percentile"": 38.87521968365554, ""SR-HSE"": 0.008823496289551258, ""SR-HSE_drugbank_approved_percentile"": 38.523725834797894, ""SR-MMP"": 0.01566828414797783, ""SR-MMP_drugbank_approved_percentile"": 39.929701230228474, ""SR-p53"": 0.008925979025661945, ""SR-p53_drugbank_approved_percentile"": 28.189806678383132, ""Skin_Reaction"": 0.3978479504585266, ""Skin_Reaction_drugbank_approved_percentile"": 33.53251318101933, ""Solubility_AqSolDB"": -1.5842911005020142, ""Solubility_AqSolDB_drugbank_approved_percentile"": 76.4499121265378, ""VDss_Lombardo"": -1.2238662242889404, ""VDss_Lombardo_drugbank_approved_percentile"": 24.323374340949037, ""hERG"": 0.031080331653356552, ""hERG_drugbank_approved_percentile"": 18.523725834797894, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 1.0903999999999998, ""logP_drugbank_approved_percentile"": 32.75922671353251, ""molecular_weight"": 138.12199999999999, ""molecular_weight_drugbank_approved_percentile"": 7.592267135325132, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 57.53, ""tpsa_drugbank_approved_percentile"": 36.063268892794376}"
GA_g1_0001,1,c1cnc2cnccc2c1,Quinoline,,c1ccc2ncccc2c1,mutation,"{""child_canonical_smiles"": ""c1cnc2cnccc2c1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_1_6_to_7"", ""parent_ids"": [""Quinoline""], ""parent_smiles"": [""c1ccc2ncccc2c1""]}",evaluated,0.5412819114011972,1.91426167436782,0.8687474516250573,high_CYP1A2_Veith;high_DILI,False,0.8008606734602468,True,130.14999999999998,1.6298,25.78,0,2,0,2,"{""AMES"": 0.27730268239974976, ""AMES_drugbank_approved_percentile"": 57.82073813708261, ""BBB_Martins"": 0.9458632469177246, ""BBB_Martins_drugbank_approved_percentile"": 77.36379613356767, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.939621090888977, ""Bioavailability_Ma_drugbank_approved_percentile"": 93.00527240773287, ""CYP1A2_Veith"": 0.9243872761726379, ""CYP1A2_Veith_drugbank_approved_percentile"": 95.81722319859404, ""CYP2C19_Veith"": 0.271809846162796, ""CYP2C19_Veith_drugbank_approved_percentile"": 72.02108963093147, ""CYP2C9_Substrate_CarbonMangels"": 0.07106772065162659, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 28.224956063268895, ""CYP2C9_Veith"": 0.010203732177615166, ""CYP2C9_Veith_drugbank_approved_percentile"": 31.985940246045697, ""CYP2D6_Substrate_CarbonMangels"": 0.05997851490974426, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 33.708260105448154, ""CYP2D6_Veith"": 0.07326634228229523, ""CYP2D6_Veith_drugbank_approved_percentile"": 55.149384885764505, ""CYP3A4_Substrate_CarbonMangels"": 0.12090940773487091, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 18.34797891036907, ""CYP3A4_Veith"": 0.16609612107276917, ""CYP3A4_Veith_drugbank_approved_percentile"": 65.13181019332163, ""Caco2_Wang"": -4.281579494476318, ""Caco2_Wang_drugbank_approved_percentile"": 93.49736379613357, ""Carcinogens_Lagunin"": 0.08682750910520554, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 26.39718804920914, ""Clearance_Hepatocyte_AZ"": 58.153770446777344, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 69.3145869947276, ""Clearance_Microsome_AZ"": 8.02014446258545, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 31.70474516695958, ""ClinTox"": 0.0492725595831871, ""ClinTox_drugbank_approved_percentile"": 31.810193321616875, ""DILI"": 0.5481919050216675, ""DILI_drugbank_approved_percentile"": 57.53954305799649, ""HIA_Hou"": 0.9999998211860657, ""HIA_Hou_drugbank_approved_percentile"": 99.40246045694201, ""Half_Life_Obach"": 4.02922248840332, ""Half_Life_Obach_drugbank_approved_percentile"": 29.279437609841832, ""HydrationFreeEnergy_FreeSolv"": -7.268446445465088, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 87.31107205623903, ""LD50_Zhu"": 2.4853577613830566, ""LD50_Zhu_drugbank_approved_percentile"": 52.93497363796134, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.8144515156745911, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 43.09314586994728, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.012974405661225319, ""NR-AR-LBD"": 0.0017496456857770681, ""NR-AR-LBD_drugbank_approved_percentile"": 10.333919156414764, ""NR-AR_drugbank_approved_percentile"": 26.115992970123024, ""NR-AhR"": 0.22197416424751282, ""NR-AhR_drugbank_approved_percentile"": 82.46045694200352, ""NR-Aromatase"": 0.047870222479104996, ""NR-Aromatase_drugbank_approved_percentile"": 62.67135325131811, ""NR-ER"": 0.04001488909125328, ""NR-ER-LBD"": 0.003811746835708618, ""NR-ER-LBD_drugbank_approved_percentile"": 13.673110720562391, ""NR-ER_drugbank_approved_percentile"": 13.005272407732866, ""NR-PPAR-gamma"": 0.0007431551348417997, ""NR-PPAR-gamma_drugbank_approved_percentile"": 15.85237258347979, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9315195083618164, ""PAMPA_NCATS_drugbank_approved_percentile"": 72.89982425307558, ""PPBR_AZ"": 34.82754898071289, ""PPBR_AZ_drugbank_approved_percentile"": 17.434094903339194, ""Pgp_Broccatelli"": 0.0009087396902032197, ""Pgp_Broccatelli_drugbank_approved_percentile"": 13.954305799648507, ""QED"": 0.5412819114011972, ""QED_drugbank_approved_percentile"": 52.196836555360285, ""SR-ARE"": 0.03919801861047745, ""SR-ARE_drugbank_approved_percentile"": 21.441124780316347, ""SR-ATAD5"": 0.011189842596650124, ""SR-ATAD5_drugbank_approved_percentile"": 53.743409490333924, ""SR-HSE"": 0.052357595413923264, ""SR-HSE_drugbank_approved_percentile"": 73.35676625659052, ""SR-MMP"": 0.0037238583900034428, ""SR-MMP_drugbank_approved_percentile"": 25.413005272407734, ""SR-p53"": 0.0037498846650123596, ""SR-p53_drugbank_approved_percentile"": 16.55536028119508, ""Skin_Reaction"": 0.4929777979850769, ""Skin_Reaction_drugbank_approved_percentile"": 45.41300527240774, ""Solubility_AqSolDB"": -0.22304806113243103, ""Solubility_AqSolDB_drugbank_approved_percentile"": 92.19683655536029, ""VDss_Lombardo"": 0.3701198101043701, ""VDss_Lombardo_drugbank_approved_percentile"": 38.840070298769774, ""hERG"": 0.0743572860956192, ""hERG_drugbank_approved_percentile"": 28.365553602811953, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 1.6298, ""logP_drugbank_approved_percentile"": 39.5079086115993, ""molecular_weight"": 130.14999999999998, ""molecular_weight_drugbank_approved_percentile"": 6.291739894551846, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 25.78, ""tpsa_drugbank_approved_percentile"": 12.355008787346222}"
GA_g1_0002,1,O=C(O)Nc1ccc(O)cc1,Acetaminophen,,CC(=O)Nc1ccc(O)cc1,mutation,"{""child_canonical_smiles"": ""O=C(O)Nc1ccc(O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_0_6_to_8"", ""parent_ids"": [""Acetaminophen""], ""parent_smiles"": [""CC(=O)Nc1ccc(O)cc1""]}",evaluated,0.5349917219825506,1.6091064901433842,0.8489262654049391,high_DILI;low_PAMPA_NCATS,False,0.7988451252016552,True,153.137,1.4820999999999998,69.56,3,2,1,1,"{""AMES"": 0.13019368052482605, ""AMES_drugbank_approved_percentile"": 33.98945518453427, ""BBB_Martins"": 0.263624370098114, ""BBB_Martins_drugbank_approved_percentile"": 16.55536028119508, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.6161583662033081, ""Bioavailability_Ma_drugbank_approved_percentile"": 24.007029876977153, ""CYP1A2_Veith"": 0.03778786212205887, ""CYP1A2_Veith_drugbank_approved_percentile"": 43.690685413005276, ""CYP2C19_Veith"": 0.026510346680879593, ""CYP2C19_Veith_drugbank_approved_percentile"": 29.982425307557122, ""CYP2C9_Substrate_CarbonMangels"": 0.09102199226617813, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 34.27065026362039, ""CYP2C9_Veith"": 0.03272947669029236, ""CYP2C9_Veith_drugbank_approved_percentile"": 49.10369068541301, ""CYP2D6_Substrate_CarbonMangels"": 0.01070645172148943, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 13.356766256590511, ""CYP2D6_Veith"": 0.012699921615421772, ""CYP2D6_Veith_drugbank_approved_percentile"": 28.014059753954307, ""CYP3A4_Substrate_CarbonMangels"": 0.10027116537094116, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 15.395430579964852, ""CYP3A4_Veith"": 0.0020188975613564253, ""CYP3A4_Veith_drugbank_approved_percentile"": 22.56590509666081, ""Caco2_Wang"": -5.209259033203125, ""Caco2_Wang_drugbank_approved_percentile"": 35.254833040421794, ""Carcinogens_Lagunin"": 0.2436540573835373, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 67.48681898066785, ""Clearance_Hepatocyte_AZ"": 24.057703018188477, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 42.7768014059754, ""Clearance_Microsome_AZ"": -9.125307083129883, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 15.500878734622145, ""ClinTox"": 0.1842578649520874, ""ClinTox_drugbank_approved_percentile"": 67.6274165202109, ""DILI"": 0.6648963689804077, ""DILI_drugbank_approved_percentile"": 63.72583479789104, ""HIA_Hou"": 0.8101533055305481, ""HIA_Hou_drugbank_approved_percentile"": 22.88224956063269, ""Half_Life_Obach"": -12.258588790893555, ""Half_Life_Obach_drugbank_approved_percentile"": 5.834797891036907, ""HydrationFreeEnergy_FreeSolv"": -14.464694023132324, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 38.242530755711776, ""LD50_Zhu"": 1.8447887897491455, ""LD50_Zhu_drugbank_approved_percentile"": 15.887521968365554, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.7597163915634155, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 20.45694200351494, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.03766896575689316, ""NR-AR-LBD"": 0.006359199993312359, ""NR-AR-LBD_drugbank_approved_percentile"": 34.481546572934974, ""NR-AR_drugbank_approved_percentile"": 66.81898066783832, ""NR-AhR"": 0.1807178258895874, ""NR-AhR_drugbank_approved_percentile"": 79.64850615114236, ""NR-Aromatase"": 0.003764830995351076, ""NR-Aromatase_drugbank_approved_percentile"": 26.115992970123024, ""NR-ER"": 0.1347164362668991, ""NR-ER-LBD"": 0.05573079735040665, ""NR-ER-LBD_drugbank_approved_percentile"": 77.46924428822496, ""NR-ER_drugbank_approved_percentile"": 70.72056239015818, ""NR-PPAR-gamma"": 0.007446904666721821, ""NR-PPAR-gamma_drugbank_approved_percentile"": 52.89982425307558, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.04995480552315712, ""PAMPA_NCATS_drugbank_approved_percentile"": 13.602811950790862, ""PPBR_AZ"": 59.424842834472656, ""PPBR_AZ_drugbank_approved_percentile"": 35.782073813708266, ""Pgp_Broccatelli"": 0.0049635013565421104, ""Pgp_Broccatelli_drugbank_approved_percentile"": 26.959578207381373, ""QED"": 0.5349917219825506, ""QED_drugbank_approved_percentile"": 51.07205623901582, ""SR-ARE"": 0.15986290574073792, ""SR-ARE_drugbank_approved_percentile"": 56.16871704745167, ""SR-ATAD5"": 0.021854445338249207, ""SR-ATAD5_drugbank_approved_percentile"": 65.72934973637962, ""SR-HSE"": 0.01326442789286375, ""SR-HSE_drugbank_approved_percentile"": 46.39718804920914, ""SR-MMP"": 0.04373323172330856, ""SR-MMP_drugbank_approved_percentile"": 52.86467486818981, ""SR-p53"": 0.0303957462310791, ""SR-p53_drugbank_approved_percentile"": 51.00175746924429, ""Skin_Reaction"": 0.4786597788333893, ""Skin_Reaction_drugbank_approved_percentile"": 44.11247803163445, ""Solubility_AqSolDB"": -1.7727247476577759, ""Solubility_AqSolDB_drugbank_approved_percentile"": 74.30579964850615, ""VDss_Lombardo"": 0.043955136090517044, ""VDss_Lombardo_drugbank_approved_percentile"": 35.39543057996485, ""hERG"": 0.041369836777448654, ""hERG_drugbank_approved_percentile"": 22.03866432337434, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 3.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 78.20738137082601, ""logP"": 1.4820999999999998, ""logP_drugbank_approved_percentile"": 37.39894551845343, ""molecular_weight"": 153.137, ""molecular_weight_drugbank_approved_percentile"": 10.210896309314588, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 69.56, ""tpsa_drugbank_approved_percentile"": 46.30931458699473}"
GA_g1_0003,1,O=CNc1ccc(O)cc1,Acetaminophen,,CC(=O)Nc1ccc(O)cc1,mutation,"{""child_canonical_smiles"": ""O=CNc1ccc(O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_6_at_0"", ""parent_ids"": [""Acetaminophen""], ""parent_smiles"": [""CC(=O)Nc1ccc(O)cc1""]}",evaluated,0.4708236249301414,1.9547105754667236,0.7821978578619935,high_AMES;high_DILI;high_Skin_Reaction,False,0.7431752040630235,True,137.13799999999998,0.9604999999999999,49.33,2,2,2,1,"{""AMES"": 0.6453279256820679, ""AMES_drugbank_approved_percentile"": 88.78734622144113, ""BBB_Martins"": 0.5784764289855957, ""BBB_Martins_drugbank_approved_percentile"": 38.87521968365554, ""BRENK_alert"": 2.0, ""BRENK_alert_drugbank_approved_percentile"": 87.9261862917399, ""Bioavailability_Ma"": 0.7669570446014404, ""Bioavailability_Ma_drugbank_approved_percentile"": 44.04217926186292, ""CYP1A2_Veith"": 0.43100595474243164, ""CYP1A2_Veith_drugbank_approved_percentile"": 78.59402460456943, ""CYP2C19_Veith"": 0.08627103269100189, ""CYP2C19_Veith_drugbank_approved_percentile"": 49.42003514938489, ""CYP2C9_Substrate_CarbonMangels"": 0.10678078979253769, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 39.43760984182777, ""CYP2C9_Veith"": 0.04546941816806793, ""CYP2C9_Veith_drugbank_approved_percentile"": 54.27065026362039, ""CYP2D6_Substrate_CarbonMangels"": 0.046997494995594025, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 29.279437609841832, ""CYP2D6_Veith"": 0.03413731977343559, ""CYP2D6_Veith_drugbank_approved_percentile"": 43.23374340949034, ""CYP3A4_Substrate_CarbonMangels"": 0.267194926738739, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 34.692442882249566, ""CYP3A4_Veith"": 0.014537753537297249, ""CYP3A4_Veith_drugbank_approved_percentile"": 37.85588752196837, ""Caco2_Wang"": -4.537081718444824, ""Caco2_Wang_drugbank_approved_percentile"": 79.0158172231986, ""Carcinogens_Lagunin"": 0.1700572371482849, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 51.81019332161688, ""Clearance_Hepatocyte_AZ"": 58.90386199951172, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 69.77152899824253, ""Clearance_Microsome_AZ"": 3.80676531791687, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 28.049209138840073, ""ClinTox"": 0.110751211643219, ""ClinTox_drugbank_approved_percentile"": 53.67311072056239, ""DILI"": 0.6334801912307739, ""DILI_drugbank_approved_percentile"": 62.108963093145874, ""HIA_Hou"": 0.9957154989242554, ""HIA_Hou_drugbank_approved_percentile"": 45.659050966608085, ""Half_Life_Obach"": -2.1116976737976074, ""Half_Life_Obach_drugbank_approved_percentile"": 18.558875219683657, ""HydrationFreeEnergy_FreeSolv"": -11.483342170715332, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 59.08611599297013, ""LD50_Zhu"": 2.071200370788574, ""LD50_Zhu_drugbank_approved_percentile"": 26.748681898066785, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.8308554887771606, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 43.30404217926187, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.03750105947256088, ""NR-AR-LBD"": 0.035618606954813004, ""NR-AR-LBD_drugbank_approved_percentile"": 78.24253075571178, ""NR-AR_drugbank_approved_percentile"": 66.74868189806679, ""NR-AhR"": 0.4253111779689789, ""NR-AhR_drugbank_approved_percentile"": 91.07205623901582, ""NR-Aromatase"": 0.027100902050733566, ""NR-Aromatase_drugbank_approved_percentile"": 54.30579964850616, ""NR-ER"": 0.2673354744911194, ""NR-ER-LBD"": 0.12416107952594757, ""NR-ER-LBD_drugbank_approved_percentile"": 88.78734622144113, ""NR-ER_drugbank_approved_percentile"": 88.8224956063269, ""NR-PPAR-gamma"": 0.024805936962366104, ""NR-PPAR-gamma_drugbank_approved_percentile"": 70.896309314587, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.5916895866394043, ""PAMPA_NCATS_drugbank_approved_percentile"": 37.82073813708261, ""PPBR_AZ"": 42.37166213989258, ""PPBR_AZ_drugbank_approved_percentile"": 22.24956063268893, ""Pgp_Broccatelli"": 0.011889911256730556, ""Pgp_Broccatelli_drugbank_approved_percentile"": 34.44639718804921, ""QED"": 0.4708236249301414, ""QED_drugbank_approved_percentile"": 42.63620386643234, ""SR-ARE"": 0.4730605483055115, ""SR-ARE_drugbank_approved_percentile"": 82.03866432337435, ""SR-ATAD5"": 0.10225387662649155, ""SR-ATAD5_drugbank_approved_percentile"": 86.22144112478033, ""SR-HSE"": 0.08798346668481827, ""SR-HSE_drugbank_approved_percentile"": 81.6871704745167, ""SR-MMP"": 0.36240893602371216, ""SR-MMP_drugbank_approved_percentile"": 82.21441124780317, ""SR-p53"": 0.1564452201128006, ""SR-p53_drugbank_approved_percentile"": 80.52724077328648, ""Skin_Reaction"": 0.8415874242782593, ""Skin_Reaction_drugbank_approved_percentile"": 88.85764499121267, ""Solubility_AqSolDB"": -0.842772364616394, ""Solubility_AqSolDB_drugbank_approved_percentile"": 85.48330404217927, ""VDss_Lombardo"": 0.004475212190300226, ""VDss_Lombardo_drugbank_approved_percentile"": 35.04393673110721, ""hERG"": 0.0865183025598526, ""hERG_drugbank_approved_percentile"": 29.912126537785593, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 0.9604999999999999, ""logP_drugbank_approved_percentile"": 31.45869947275923, ""molecular_weight"": 137.13799999999998, ""molecular_weight_drugbank_approved_percentile"": 7.4165202108963095, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 49.33, ""tpsa_drugbank_approved_percentile"": 30.087873462214414}"
GA_g1_0004,1,CC(C)Cc1ccc(C(C)C(=O)O)c(O)c1,Ibuprofen,,CC(C)Cc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CC(C)Cc1ccc(C(C)C(=O)O)c(O)c1"", ""operation"": ""mutation"", ""operator_detail"": ""add_8_to_atom_13"", ""parent_ids"": [""Ibuprofen""], ""parent_smiles"": [""CC(C)Cc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.8231456099242039,2.597383414399559,0.8859209178739952,low_PAMPA_NCATS,False,0.86007905401325,True,222.28399999999996,2.7788000000000004,57.53,2,2,4,1,"{""AMES"": 0.018074722960591316, ""AMES_drugbank_approved_percentile"": 4.991212653778559, ""BBB_Martins"": 0.37786489725112915, ""BBB_Martins_drugbank_approved_percentile"": 23.866432337434098, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.843704342842102, ""Bioavailability_Ma_drugbank_approved_percentile"": 61.40597539543059, ""CYP1A2_Veith"": 0.0540936179459095, ""CYP1A2_Veith_drugbank_approved_percentile"": 47.697715289982426, ""CYP2C19_Veith"": 0.12377746403217316, ""CYP2C19_Veith_drugbank_approved_percentile"": 55.67662565905097, ""CYP2C9_Substrate_CarbonMangels"": 0.36130639910697937, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 93.11072056239017, ""CYP2C9_Veith"": 0.14835616946220398, ""CYP2C9_Veith_drugbank_approved_percentile"": 71.42355008787347, ""CYP2D6_Substrate_CarbonMangels"": 0.09651540219783783, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 46.326889279437616, ""CYP2D6_Veith"": 0.059469711035490036, ""CYP2D6_Veith_drugbank_approved_percentile"": 51.95079086115994, ""CYP3A4_Substrate_CarbonMangels"": 0.36658531427383423, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 42.95254833040422, ""CYP3A4_Veith"": 0.019283149391412735, ""CYP3A4_Veith_drugbank_approved_percentile"": 39.89455184534271, ""Caco2_Wang"": -4.831189155578613, ""Caco2_Wang_drugbank_approved_percentile"": 56.80140597539543, ""Carcinogens_Lagunin"": 0.25229761004447937, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 69.10369068541301, ""Clearance_Hepatocyte_AZ"": 25.917835235595703, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 44.49912126537786, ""Clearance_Microsome_AZ"": 6.728654384613037, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 30.615114235500883, ""ClinTox"": 0.07707293331623077, ""ClinTox_drugbank_approved_percentile"": 43.16344463971881, ""DILI"": 0.39981332421302795, ""DILI_drugbank_approved_percentile"": 49.77152899824254, ""HIA_Hou"": 0.9695075154304504, ""HIA_Hou_drugbank_approved_percentile"": 33.63796133567663, ""Half_Life_Obach"": -21.638233184814453, ""Half_Life_Obach_drugbank_approved_percentile"": 1.7223198594024607, ""HydrationFreeEnergy_FreeSolv"": -9.788485527038574, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 72.16168717047452, ""LD50_Zhu"": 2.650932788848877, ""LD50_Zhu_drugbank_approved_percentile"": 63.16344463971881, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.6794151067733765, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 41.26537785588753, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.01822321116924286, ""NR-AR-LBD"": 0.0054552010260522366, ""NR-AR-LBD_drugbank_approved_percentile"": 30.017574692442885, ""NR-AR_drugbank_approved_percentile"": 36.977152899824254, ""NR-AhR"": 0.017153656110167503, ""NR-AhR_drugbank_approved_percentile"": 47.240773286467494, ""NR-Aromatase"": 0.024914320558309555, ""NR-Aromatase_drugbank_approved_percentile"": 53.35676625659051, ""NR-ER"": 0.1276385486125946, ""NR-ER-LBD"": 0.06548658758401871, ""NR-ER-LBD_drugbank_approved_percentile"": 80.42179261862918, ""NR-ER_drugbank_approved_percentile"": 68.64674868189807, ""NR-PPAR-gamma"": 0.09226610511541367, ""NR-PPAR-gamma_drugbank_approved_percentile"": 86.95957820738138, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.47405490279197693, ""PAMPA_NCATS_drugbank_approved_percentile"": 32.93497363796134, ""PPBR_AZ"": 76.1386489868164, ""PPBR_AZ_drugbank_approved_percentile"": 52.02108963093146, ""Pgp_Broccatelli"": 0.04959762841463089, ""Pgp_Broccatelli_drugbank_approved_percentile"": 45.76449912126538, ""QED"": 0.8231456099242039, ""QED_drugbank_approved_percentile"": 92.05623901581723, ""SR-ARE"": 0.10782494395971298, ""SR-ARE_drugbank_approved_percentile"": 46.18629173989456, ""SR-ATAD5"": 0.005691886879503727, ""SR-ATAD5_drugbank_approved_percentile"": 40.35149384885765, ""SR-HSE"": 0.02905457839369774, ""SR-HSE_drugbank_approved_percentile"": 61.546572934973646, ""SR-MMP"": 0.0959123745560646, ""SR-MMP_drugbank_approved_percentile"": 63.90158172231987, ""SR-p53"": 0.022197652608156204, ""SR-p53_drugbank_approved_percentile"": 44.32337434094904, ""Skin_Reaction"": 0.4149194657802582, ""Skin_Reaction_drugbank_approved_percentile"": 36.239015817223205, ""Solubility_AqSolDB"": -2.354799509048462, ""Solubility_AqSolDB_drugbank_approved_percentile"": 64.74516695957821, ""VDss_Lombardo"": -1.9425888061523438, ""VDss_Lombardo_drugbank_approved_percentile"": 17.926186291739896, ""hERG"": 0.1388271152973175, ""hERG_drugbank_approved_percentile"": 36.098418277680146, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 2.7788000000000004, ""logP_drugbank_approved_percentile"": 57.961335676625666, ""molecular_weight"": 222.28399999999996, ""molecular_weight_drugbank_approved_percentile"": 21.300527240773288, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 57.53, ""tpsa_drugbank_approved_percentile"": 36.063268892794376}"
GA_g1_0005,1,Cc1cccc2cccnc12,Quinoline,,c1ccc2ncccc2c1,mutation,"{""child_canonical_smiles"": ""Cc1cccc2cccnc12"", ""operation"": ""mutation"", ""operator_detail"": ""add_6_to_atom_2"", ""parent_ids"": [""Quinoline""], ""parent_smiles"": [""c1ccc2ncccc2c1""]}",evaluated,0.5519055037199659,1.6027190862972294,0.8481578511979293,high_CYP1A2_Veith;high_Skin_Reaction,False,0.7945718787941366,False,143.18899999999996,2.5432200000000007,12.89,0,1,0,2,"{""AMES"": 0.48708099126815796, ""AMES_drugbank_approved_percentile"": 77.82073813708261, ""BBB_Martins"": 0.9903143644332886, ""BBB_Martins_drugbank_approved_percentile"": 96.55536028119509, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9510226249694824, ""Bioavailability_Ma_drugbank_approved_percentile"": 96.02811950790861, ""CYP1A2_Veith"": 0.9762297868728638, ""CYP1A2_Veith_drugbank_approved_percentile"": 98.34797891036908, ""CYP2C19_Veith"": 0.4853437840938568, ""CYP2C19_Veith_drugbank_approved_percentile"": 84.49912126537787, ""CYP2C9_Substrate_CarbonMangels"": 0.1633126139640808, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 60.84358523725835, ""CYP2C9_Veith"": 0.024338241666555405, ""CYP2C9_Veith_drugbank_approved_percentile"": 44.56942003514939, ""CYP2D6_Substrate_CarbonMangels"": 0.22239871323108673, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 70.50966608084359, ""CYP2D6_Veith"": 0.06356970965862274, ""CYP2D6_Veith_drugbank_approved_percentile"": 53.00527240773287, ""CYP3A4_Substrate_CarbonMangels"": 0.31122463941574097, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 38.59402460456943, ""CYP3A4_Veith"": 0.03035164810717106, ""CYP3A4_Veith_drugbank_approved_percentile"": 44.288224956063274, ""Caco2_Wang"": -4.232498645782471, ""Caco2_Wang_drugbank_approved_percentile"": 94.76274165202109, ""Carcinogens_Lagunin"": 0.10151125490665436, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 30.826010544815468, ""Clearance_Hepatocyte_AZ"": 100.40643310546875, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 88.29525483304043, ""Clearance_Microsome_AZ"": 52.09387969970703, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 70.08787346221442, ""ClinTox"": 0.03375544026494026, ""ClinTox_drugbank_approved_percentile"": 22.1792618629174, ""DILI"": 0.4937956929206848, ""DILI_drugbank_approved_percentile"": 55.289982425307564, ""HIA_Hou"": 0.9999994039535522, ""HIA_Hou_drugbank_approved_percentile"": 98.38312829525483, ""Half_Life_Obach"": 12.767492294311523, ""Half_Life_Obach_drugbank_approved_percentile"": 45.13181019332162, ""HydrationFreeEnergy_FreeSolv"": -4.177552223205566, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 94.79789103690686, ""LD50_Zhu"": 2.165447473526001, ""LD50_Zhu_drugbank_approved_percentile"": 32.72407732864675, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 2.250429153442383, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 66.50263620386644, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.018969643861055374, ""NR-AR-LBD"": 0.0027075516991317272, ""NR-AR-LBD_drugbank_approved_percentile"": 15.85237258347979, ""NR-AR_drugbank_approved_percentile"": 38.383128295254835, ""NR-AhR"": 0.18206143379211426, ""NR-AhR_drugbank_approved_percentile"": 79.78910369068542, ""NR-Aromatase"": 0.01771397516131401, ""NR-Aromatase_drugbank_approved_percentile"": 48.43585237258348, ""NR-ER"": 0.10664661228656769, ""NR-ER-LBD"": 0.007747226860374212, ""NR-ER-LBD_drugbank_approved_percentile"": 28.435852372583483, ""NR-ER_drugbank_approved_percentile"": 59.85940246045695, ""NR-PPAR-gamma"": 0.0029771248809993267, ""NR-PPAR-gamma_drugbank_approved_percentile"": 36.098418277680146, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9859588742256165, ""PAMPA_NCATS_drugbank_approved_percentile"": 95.71177504393674, ""PPBR_AZ"": 66.47096252441406, ""PPBR_AZ_drugbank_approved_percentile"": 42.53075571177505, ""Pgp_Broccatelli"": 0.009892627596855164, ""Pgp_Broccatelli_drugbank_approved_percentile"": 32.93497363796134, ""QED"": 0.5519055037199659, ""QED_drugbank_approved_percentile"": 53.95430579964851, ""SR-ARE"": 0.04226994514465332, ""SR-ARE_drugbank_approved_percentile"": 23.12829525483304, ""SR-ATAD5"": 0.012806760147213936, ""SR-ATAD5_drugbank_approved_percentile"": 56.44991212653779, ""SR-HSE"": 0.022270752117037773, ""SR-HSE_drugbank_approved_percentile"": 57.04745166959579, ""SR-MMP"": 0.017906643450260162, ""SR-MMP_drugbank_approved_percentile"": 41.44112478031635, ""SR-p53"": 0.006022381130605936, ""SR-p53_drugbank_approved_percentile"": 22.776801405975398, ""Skin_Reaction"": 0.7303253412246704, ""Skin_Reaction_drugbank_approved_percentile"": 76.41476274165203, ""Solubility_AqSolDB"": -2.1036062240600586, ""Solubility_AqSolDB_drugbank_approved_percentile"": 69.42003514938489, ""VDss_Lombardo"": 1.3786970376968384, ""VDss_Lombardo_drugbank_approved_percentile"": 50.474516695957824, ""hERG"": 0.1604243516921997, ""hERG_drugbank_approved_percentile"": 38.34797891036907, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 2.5432200000000007, ""logP_drugbank_approved_percentile"": 53.0755711775044, ""molecular_weight"": 143.18899999999996, ""molecular_weight_drugbank_approved_percentile"": 8.295254833040422, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 12.89, ""tpsa_drugbank_approved_percentile"": 7.557117750439368}"
GA_g1_0006,1,c1cnc2cccnc2c1,Quinoline,,c1ccc2ncccc2c1,mutation,"{""child_canonical_smiles"": ""c1cnc2cccnc2c1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_9_6_to_7"", ""parent_ids"": [""Quinoline""], ""parent_smiles"": [""c1ccc2ncccc2c1""]}",evaluated,0.5412819114011972,1.606097058983206,0.9086080699495075,high_CYP1A2_Veith;high_DILI,False,0.8273580799113776,True,130.14999999999998,1.6298000000000001,25.78,0,2,0,2,"{""AMES"": 0.12415188550949097, ""AMES_drugbank_approved_percentile"": 32.79437609841828, ""BBB_Martins"": 0.9759880304336548, ""BBB_Martins_drugbank_approved_percentile"": 87.87346221441126, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9610711336135864, ""Bioavailability_Ma_drugbank_approved_percentile"": 98.24253075571178, ""CYP1A2_Veith"": 0.749236524105072, ""CYP1A2_Veith_drugbank_approved_percentile"": 89.06854130052724, ""CYP2C19_Veith"": 0.10219506919384003, ""CYP2C19_Veith_drugbank_approved_percentile"": 52.26713532513182, ""CYP2C9_Substrate_CarbonMangels"": 0.13583260774612427, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 51.31810193321618, ""CYP2C9_Veith"": 0.0060941600240767, ""CYP2C9_Veith_drugbank_approved_percentile"": 24.956063268892798, ""CYP2D6_Substrate_CarbonMangels"": 0.08237141370773315, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 42.31985940246046, ""CYP2D6_Veith"": 0.010870745405554771, ""CYP2D6_Veith_drugbank_approved_percentile"": 26.115992970123024, ""CYP3A4_Substrate_CarbonMangels"": 0.15628045797348022, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 22.214411247803167, ""CYP3A4_Veith"": 0.006612046156078577, ""CYP3A4_Veith_drugbank_approved_percentile"": 31.3884007029877, ""Caco2_Wang"": -4.222115516662598, ""Caco2_Wang_drugbank_approved_percentile"": 94.93848857644993, ""Carcinogens_Lagunin"": 0.1326432228088379, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 40.98418277680141, ""Clearance_Hepatocyte_AZ"": 65.1728286743164, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 72.54833040421794, ""Clearance_Microsome_AZ"": 14.267873764038086, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 38.523725834797894, ""ClinTox"": 0.04403992369771004, ""ClinTox_drugbank_approved_percentile"": 28.892794376098422, ""DILI"": 0.5936909914016724, ""DILI_drugbank_approved_percentile"": 60.21089630931459, ""HIA_Hou"": 0.9999984502792358, ""HIA_Hou_drugbank_approved_percentile"": 96.94200351493849, ""Half_Life_Obach"": 6.81500244140625, ""Half_Life_Obach_drugbank_approved_percentile"": 34.376098418277685, ""HydrationFreeEnergy_FreeSolv"": -6.258669376373291, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 90.26362038664324, ""LD50_Zhu"": 2.402820110321045, ""LD50_Zhu_drugbank_approved_percentile"": 47.27592267135326, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.8041204214096069, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 42.91739894551846, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.008528320118784904, ""NR-AR-LBD"": 0.0012921008747071028, ""NR-AR-LBD_drugbank_approved_percentile"": 7.4165202108963095, ""NR-AR_drugbank_approved_percentile"": 14.727592267135327, ""NR-AhR"": 0.05364023521542549, ""NR-AhR_drugbank_approved_percentile"": 63.690685413005276, ""NR-Aromatase"": 0.007213599979877472, ""NR-Aromatase_drugbank_approved_percentile"": 35.18453427065027, ""NR-ER"": 0.03664207458496094, ""NR-ER-LBD"": 0.0018182002240791917, ""NR-ER-LBD_drugbank_approved_percentile"": 5.30755711775044, ""NR-ER_drugbank_approved_percentile"": 10.474516695957822, ""NR-PPAR-gamma"": 0.0010581470560282469, ""NR-PPAR-gamma_drugbank_approved_percentile"": 19.226713532513184, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9475798606872559, ""PAMPA_NCATS_drugbank_approved_percentile"": 77.64499121265379, ""PPBR_AZ"": 34.67289733886719, ""PPBR_AZ_drugbank_approved_percentile"": 17.398945518453427, ""Pgp_Broccatelli"": 0.0005197498248890042, ""Pgp_Broccatelli_drugbank_approved_percentile"": 9.420035149384887, ""QED"": 0.5412819114011972, ""QED_drugbank_approved_percentile"": 52.196836555360285, ""SR-ARE"": 0.013894269242882729, ""SR-ARE_drugbank_approved_percentile"": 5.553602811950792, ""SR-ATAD5"": 0.005864211358129978, ""SR-ATAD5_drugbank_approved_percentile"": 40.98418277680141, ""SR-HSE"": 0.011982912197709084, ""SR-HSE_drugbank_approved_percentile"": 44.49912126537786, ""SR-MMP"": 0.00147878413554281, ""SR-MMP_drugbank_approved_percentile"": 16.063268892794376, ""SR-p53"": 0.0021180291660130024, ""SR-p53_drugbank_approved_percentile"": 10.333919156414764, ""Skin_Reaction"": 0.4292941689491272, ""Skin_Reaction_drugbank_approved_percentile"": 37.85588752196837, ""Solubility_AqSolDB"": -0.21953001618385315, ""Solubility_AqSolDB_drugbank_approved_percentile"": 92.19683655536029, ""VDss_Lombardo"": 0.8187017440795898, ""VDss_Lombardo_drugbank_approved_percentile"": 44.04217926186292, ""hERG"": 0.03135218471288681, ""hERG_drugbank_approved_percentile"": 18.699472759226715, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 1.6298000000000001, ""logP_drugbank_approved_percentile"": 39.5079086115993, ""molecular_weight"": 130.14999999999998, ""molecular_weight_drugbank_approved_percentile"": 6.291739894551846, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 25.78, ""tpsa_drugbank_approved_percentile"": 12.355008787346222}"
GA_g1_0007,1,CC(=O)C(C)c1ccc(CC(C)C)cc1,Ibuprofen,,CC(C)Cc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CC(=O)C(C)c1ccc(CC(C)C)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_12_8_to_6"", ""parent_ids"": [""Ibuprofen""], ""parent_smiles"": [""CC(C)Cc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.7323311306915705,2.337219651261737,0.8748565134118069,high_CYP2C19_Veith;high_Skin_Reaction,False,0.8312898900620463,False,204.313,3.577600000000003,17.07,0,1,4,1,"{""AMES"": 0.021026182919740677, ""AMES_drugbank_approved_percentile"": 5.869947275922672, ""BBB_Martins"": 0.9536215662956238, ""BBB_Martins_drugbank_approved_percentile"": 79.29701230228471, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8091731071472168, ""Bioavailability_Ma_drugbank_approved_percentile"": 52.68892794376099, ""CYP1A2_Veith"": 0.3686656355857849, ""CYP1A2_Veith_drugbank_approved_percentile"": 75.64147627416521, ""CYP2C19_Veith"": 0.6010071039199829, ""CYP2C19_Veith_drugbank_approved_percentile"": 88.54130052724078, ""CYP2C9_Substrate_CarbonMangels"": 0.18276961147785187, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 65.90509666080844, ""CYP2C9_Veith"": 0.2242339551448822, ""CYP2C9_Veith_drugbank_approved_percentile"": 77.22319859402461, ""CYP2D6_Substrate_CarbonMangels"": 0.271048903465271, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 74.90333919156416, ""CYP2D6_Veith"": 0.10342160612344742, ""CYP2D6_Veith_drugbank_approved_percentile"": 60.98418277680141, ""CYP3A4_Substrate_CarbonMangels"": 0.5885030031204224, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 66.18629173989456, ""CYP3A4_Veith"": 0.11393652111291885, ""CYP3A4_Veith_drugbank_approved_percentile"": 59.929701230228474, ""Caco2_Wang"": -4.226018905639648, ""Caco2_Wang_drugbank_approved_percentile"": 94.86818980667839, ""Carcinogens_Lagunin"": 0.059804271906614304, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 18.840070298769774, ""Clearance_Hepatocyte_AZ"": 108.41337585449219, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 90.68541300527241, ""Clearance_Microsome_AZ"": 71.90103149414062, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 81.26537785588754, ""ClinTox"": 0.018172044306993484, ""ClinTox_drugbank_approved_percentile"": 11.739894551845344, ""DILI"": 0.21859697997570038, ""DILI_drugbank_approved_percentile"": 36.44991212653779, ""HIA_Hou"": 0.9999935030937195, ""HIA_Hou_drugbank_approved_percentile"": 92.79437609841828, ""Half_Life_Obach"": 21.324235916137695, ""Half_Life_Obach_drugbank_approved_percentile"": 59.71880492091389, ""HydrationFreeEnergy_FreeSolv"": -3.7667324542999268, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 95.46572934973639, ""LD50_Zhu"": 2.054565906524658, ""LD50_Zhu_drugbank_approved_percentile"": 26.115992970123024, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 3.0244991779327393, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 79.89455184534272, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.008956307545304298, ""NR-AR-LBD"": 0.0008678807644173503, ""NR-AR-LBD_drugbank_approved_percentile"": 4.499121265377856, ""NR-AR_drugbank_approved_percentile"": 15.711775043936733, ""NR-AhR"": 0.006684689782559872, ""NR-AhR_drugbank_approved_percentile"": 32.09138840070299, ""NR-Aromatase"": 0.023168440908193588, ""NR-Aromatase_drugbank_approved_percentile"": 52.40773286467487, ""NR-ER"": 0.07487110048532486, ""NR-ER-LBD"": 0.01597430929541588, ""NR-ER-LBD_drugbank_approved_percentile"": 48.40070298769772, ""NR-ER_drugbank_approved_percentile"": 42.425307557117755, ""NR-PPAR-gamma"": 0.0063604936003685, ""NR-PPAR-gamma_drugbank_approved_percentile"": 49.84182776801406, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.981458842754364, ""PAMPA_NCATS_drugbank_approved_percentile"": 93.56766256590511, ""PPBR_AZ"": 79.05548858642578, ""PPBR_AZ_drugbank_approved_percentile"": 55.04393673110721, ""Pgp_Broccatelli"": 0.15439549088478088, ""Pgp_Broccatelli_drugbank_approved_percentile"": 58.523725834797894, ""QED"": 0.7323311306915705, ""QED_drugbank_approved_percentile"": 79.47275922671353, ""SR-ARE"": 0.03831372782588005, ""SR-ARE_drugbank_approved_percentile"": 21.15992970123023, ""SR-ATAD5"": 0.0009460644796490669, ""SR-ATAD5_drugbank_approved_percentile"": 14.762741652021091, ""SR-HSE"": 0.017704179510474205, ""SR-HSE_drugbank_approved_percentile"": 52.337434094903344, ""SR-MMP"": 0.09554028511047363, ""SR-MMP_drugbank_approved_percentile"": 63.79613356766257, ""SR-p53"": 0.00297386571764946, ""SR-p53_drugbank_approved_percentile"": 13.884007029876978, ""Skin_Reaction"": 0.592509925365448, ""Skin_Reaction_drugbank_approved_percentile"": 59.472759226713535, ""Solubility_AqSolDB"": -3.632786512374878, ""Solubility_AqSolDB_drugbank_approved_percentile"": 39.75395430579965, ""VDss_Lombardo"": 3.1487669944763184, ""VDss_Lombardo_drugbank_approved_percentile"": 63.831282952548335, ""hERG"": 0.40136852860450745, ""hERG_drugbank_approved_percentile"": 57.785588752196844, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 3.577600000000003, ""logP_drugbank_approved_percentile"": 70.65026362038665, ""molecular_weight"": 204.313, ""molecular_weight_drugbank_approved_percentile"": 18.34797891036907, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 17.07, ""tpsa_drugbank_approved_percentile"": 8.383128295254833}"
GA_g1_0008,1,CCCCNC(=O)c1ccccc1,N-Propylbenzamide,,CCCNC(=O)c1ccccc1,mutation,"{""child_canonical_smiles"": ""CCCCNC(=O)c1ccccc1"", ""operation"": ""mutation"", ""operator_detail"": ""add_6_to_atom_0"", ""parent_ids"": [""N-Propylbenzamide""], ""parent_smiles"": [""CCCNC(=O)c1ccccc1""]}",evaluated,0.7018433419128689,1.238006070175146,0.8792699583702617,high_CYP1A2_Veith;high_CYP2C19_Veith;high_Skin_Reaction,False,0.8645210370177476,True,177.24699999999999,2.2165,29.1,1,1,4,1,"{""AMES"": 0.05349888652563095, ""AMES_drugbank_approved_percentile"": 14.200351493848858, ""BBB_Martins"": 0.9862572550773621, ""BBB_Martins_drugbank_approved_percentile"": 93.81370826010546, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.9058254361152649, ""Bioavailability_Ma_drugbank_approved_percentile"": 81.30052724077329, ""CYP1A2_Veith"": 0.8346185684204102, ""CYP1A2_Veith_drugbank_approved_percentile"": 92.16168717047452, ""CYP2C19_Veith"": 0.5330042243003845, ""CYP2C19_Veith_drugbank_approved_percentile"": 86.50263620386644, ""CYP2C9_Substrate_CarbonMangels"": 0.2682933807373047, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 83.12829525483305, ""CYP2C9_Veith"": 0.12150339782238007, ""CYP2C9_Veith_drugbank_approved_percentile"": 68.43585237258348, ""CYP2D6_Substrate_CarbonMangels"": 0.2411210536956787, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 72.30228471001759, ""CYP2D6_Veith"": 0.04005185887217522, ""CYP2D6_Veith_drugbank_approved_percentile"": 45.799648506151144, ""CYP3A4_Substrate_CarbonMangels"": 0.4142928719520569, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 47.697715289982426, ""CYP3A4_Veith"": 0.01103292591869831, ""CYP3A4_Veith_drugbank_approved_percentile"": 35.289982425307564, ""Caco2_Wang"": -4.203042030334473, ""Caco2_Wang_drugbank_approved_percentile"": 95.28998242530757, ""Carcinogens_Lagunin"": 0.12749628722667694, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 39.19156414762742, ""Clearance_Hepatocyte_AZ"": 88.80028533935547, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 83.76098418277681, ""Clearance_Microsome_AZ"": 45.03927993774414, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 65.48330404217927, ""ClinTox"": 0.02727620303630829, ""ClinTox_drugbank_approved_percentile"": 17.258347978910372, ""DILI"": 0.42625969648361206, ""DILI_drugbank_approved_percentile"": 51.45869947275923, ""HIA_Hou"": 0.999996542930603, ""HIA_Hou_drugbank_approved_percentile"": 94.97363796133568, ""Half_Life_Obach"": 11.101530075073242, ""Half_Life_Obach_drugbank_approved_percentile"": 42.03866432337434, ""HydrationFreeEnergy_FreeSolv"": -6.7856645584106445, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 88.89279437609842, ""LD50_Zhu"": 2.169862747192383, ""LD50_Zhu_drugbank_approved_percentile"": 32.829525483304046, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.9539353847503662, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 61.6871704745167, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.011297198943793774, ""NR-AR-LBD"": 0.001694253645837307, ""NR-AR-LBD_drugbank_approved_percentile"": 10.052724077328648, ""NR-AR_drugbank_approved_percentile"": 21.47627416520211, ""NR-AhR"": 0.03249312937259674, ""NR-AhR_drugbank_approved_percentile"": 56.555360281195085, ""NR-Aromatase"": 0.008732144720852375, ""NR-Aromatase_drugbank_approved_percentile"": 37.89103690685413, ""NR-ER"": 0.10015006363391876, ""NR-ER-LBD"": 0.0064189014956355095, ""NR-ER-LBD_drugbank_approved_percentile"": 23.65553602811951, ""NR-ER_drugbank_approved_percentile"": 56.94200351493849, ""NR-PPAR-gamma"": 0.00425777118653059, ""NR-PPAR-gamma_drugbank_approved_percentile"": 42.741652021089635, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9848186373710632, ""PAMPA_NCATS_drugbank_approved_percentile"": 95.1493848857645, ""PPBR_AZ"": 60.39666748046875, ""PPBR_AZ_drugbank_approved_percentile"": 36.62565905096661, ""Pgp_Broccatelli"": 0.022471820935606956, ""Pgp_Broccatelli_drugbank_approved_percentile"": 39.26186291739895, ""QED"": 0.7018433419128689, ""QED_drugbank_approved_percentile"": 75.50087873462215, ""SR-ARE"": 0.02457764744758606, ""SR-ARE_drugbank_approved_percentile"": 12.864674868189807, ""SR-ATAD5"": 0.004217094276100397, ""SR-ATAD5_drugbank_approved_percentile"": 35.782073813708266, ""SR-HSE"": 0.010424072854220867, ""SR-HSE_drugbank_approved_percentile"": 42.03866432337434, ""SR-MMP"": 0.01689954660832882, ""SR-MMP_drugbank_approved_percentile"": 40.73813708260106, ""SR-p53"": 0.0027182544581592083, ""SR-p53_drugbank_approved_percentile"": 13.075571177504395, ""Skin_Reaction"": 0.5941380262374878, ""Skin_Reaction_drugbank_approved_percentile"": 59.648506151142364, ""Solubility_AqSolDB"": -2.37542462348938, ""Solubility_AqSolDB_drugbank_approved_percentile"": 64.18277680140598, ""VDss_Lombardo"": -0.06033644825220108, ""VDss_Lombardo_drugbank_approved_percentile"": 34.58699472759227, ""hERG"": 0.13511976599693298, ""hERG_drugbank_approved_percentile"": 35.64147627416521, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.2165, ""logP_drugbank_approved_percentile"": 47.80316344463972, ""molecular_weight"": 177.24699999999999, ""molecular_weight_drugbank_approved_percentile"": 13.673110720562391, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 29.1, ""tpsa_drugbank_approved_percentile"": 14.253075571177506}"
GA_g1_0009,1,CCNc1ccccc1,Acetanilide,,CC(=O)Nc1ccccc1,mutation,"{""child_canonical_smiles"": ""CCNc1ccccc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_8_at_2"", ""parent_ids"": [""Acetanilide""], ""parent_smiles"": [""CC(=O)Nc1ccccc1""]}",evaluated,0.6315618337185989,1.3196333326693441,0.8738317322589595,high_CYP1A2_Veith;high_Skin_Reaction,False,0.8339027009275886,False,121.18299999999995,2.1184,12.03,1,1,2,1,"{""AMES"": 0.22836525738239288, ""AMES_drugbank_approved_percentile"": 51.3884007029877, ""BBB_Martins"": 0.9911285638809204, ""BBB_Martins_drugbank_approved_percentile"": 96.97715289982426, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9445185661315918, ""Bioavailability_Ma_drugbank_approved_percentile"": 94.34094903339192, ""CYP1A2_Veith"": 0.920423150062561, ""CYP1A2_Veith_drugbank_approved_percentile"": 95.64147627416521, ""CYP2C19_Veith"": 0.32488253712654114, ""CYP2C19_Veith_drugbank_approved_percentile"": 75.71177504393674, ""CYP2C9_Substrate_CarbonMangels"": 0.15252642333507538, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 56.660808435852374, ""CYP2C9_Veith"": 0.012532206252217293, ""CYP2C9_Veith_drugbank_approved_percentile"": 35.18453427065027, ""CYP2D6_Substrate_CarbonMangels"": 0.3557242453098297, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 80.49209138840071, ""CYP2D6_Veith"": 0.23898212611675262, ""CYP2D6_Veith_drugbank_approved_percentile"": 73.77855887521969, ""CYP3A4_Substrate_CarbonMangels"": 0.3178078234195709, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 39.08611599297013, ""CYP3A4_Veith"": 0.007336913608014584, ""CYP3A4_Veith_drugbank_approved_percentile"": 32.26713532513181, ""Caco2_Wang"": -4.2016496658325195, ""Caco2_Wang_drugbank_approved_percentile"": 95.28998242530757, ""Carcinogens_Lagunin"": 0.1045307070016861, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 31.739894551845346, ""Clearance_Hepatocyte_AZ"": 95.54942321777344, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 86.4323374340949, ""Clearance_Microsome_AZ"": 43.35301208496094, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 64.21792618629175, ""ClinTox"": 0.045386672019958496, ""ClinTox_drugbank_approved_percentile"": 29.912126537785593, ""DILI"": 0.19068755209445953, ""DILI_drugbank_approved_percentile"": 33.145869947275926, ""HIA_Hou"": 0.9999983906745911, ""HIA_Hou_drugbank_approved_percentile"": 96.66080843585237, ""Half_Life_Obach"": 32.883766174316406, ""Half_Life_Obach_drugbank_approved_percentile"": 70.50966608084359, ""HydrationFreeEnergy_FreeSolv"": -4.704931735992432, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 94.13005272407733, ""LD50_Zhu"": 2.139866352081299, ""LD50_Zhu_drugbank_approved_percentile"": 30.650263620386646, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.8056615591049194, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 58.558875219683664, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.009384676814079285, ""NR-AR-LBD"": 0.0010773401008918881, ""NR-AR-LBD_drugbank_approved_percentile"": 5.975395430579965, ""NR-AR_drugbank_approved_percentile"": 16.836555360281196, ""NR-AhR"": 0.06601358950138092, ""NR-AhR_drugbank_approved_percentile"": 66.60808435852373, ""NR-Aromatase"": 0.008154124952852726, ""NR-Aromatase_drugbank_approved_percentile"": 36.94200351493849, ""NR-ER"": 0.08567880094051361, ""NR-ER-LBD"": 0.0052049364894628525, ""NR-ER-LBD_drugbank_approved_percentile"": 19.472759226713535, ""NR-ER_drugbank_approved_percentile"": 48.43585237258348, ""NR-PPAR-gamma"": 0.0014672853285446763, ""NR-PPAR-gamma_drugbank_approved_percentile"": 23.58523725834798, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9811775088310242, ""PAMPA_NCATS_drugbank_approved_percentile"": 93.53251318101934, ""PPBR_AZ"": 55.949920654296875, ""PPBR_AZ_drugbank_approved_percentile"": 32.75922671353251, ""Pgp_Broccatelli"": 0.01007841620594263, ""Pgp_Broccatelli_drugbank_approved_percentile"": 33.18101933216169, ""QED"": 0.6315618337185989, ""QED_drugbank_approved_percentile"": 64.32337434094904, ""SR-ARE"": 0.02354329824447632, ""SR-ARE_drugbank_approved_percentile"": 12.302284710017576, ""SR-ATAD5"": 0.0021511665545403957, ""SR-ATAD5_drugbank_approved_percentile"": 24.88576449912127, ""SR-HSE"": 0.011203311383724213, ""SR-HSE_drugbank_approved_percentile"": 43.16344463971881, ""SR-MMP"": 0.016762150451540947, ""SR-MMP_drugbank_approved_percentile"": 40.66783831282953, ""SR-p53"": 0.0024224380031228065, ""SR-p53_drugbank_approved_percentile"": 11.845342706502636, ""Skin_Reaction"": 0.7604318857192993, ""Skin_Reaction_drugbank_approved_percentile"": 80.28119507908612, ""Solubility_AqSolDB"": -1.9089372158050537, ""Solubility_AqSolDB_drugbank_approved_percentile"": 72.54833040421794, ""VDss_Lombardo"": 7.574271202087402, ""VDss_Lombardo_drugbank_approved_percentile"": 83.9718804920914, ""hERG"": 0.25553715229034424, ""hERG_drugbank_approved_percentile"": 47.0298769771529, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.1184, ""logP_drugbank_approved_percentile"": 46.36203866432338, ""molecular_weight"": 121.18299999999995, ""molecular_weight_drugbank_approved_percentile"": 5.237258347978911, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 12.03, ""tpsa_drugbank_approved_percentile"": 6.39718804920914}"
GA_g1_0010,1,CCCc1ccc(C(C)C(=O)O)cc1,Ibuprofen,,CC(C)Cc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CCCc1ccc(C(C)C(=O)O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_6_at_0"", ""parent_ids"": [""Ibuprofen""], ""parent_smiles"": [""CC(C)Cc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.796029047684387,2.1239140209839658,0.9030234126236152,,False,0.8741479636855023,True,192.25799999999998,2.8272000000000004,37.3,1,1,4,1,"{""AMES"": 0.017139030620455742, ""AMES_drugbank_approved_percentile"": 4.569420035149386, ""BBB_Martins"": 0.5044774413108826, ""BBB_Martins_drugbank_approved_percentile"": 33.25131810193322, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8985487222671509, ""Bioavailability_Ma_drugbank_approved_percentile"": 78.20738137082601, ""CYP1A2_Veith"": 0.02599656581878662, ""CYP1A2_Veith_drugbank_approved_percentile"": 39.789103690685415, ""CYP2C19_Veith"": 0.06411772966384888, ""CYP2C19_Veith_drugbank_approved_percentile"": 44.39367311072056, ""CYP2C9_Substrate_CarbonMangels"": 0.4557953476905823, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 97.15289982425308, ""CYP2C9_Veith"": 0.08632384985685349, ""CYP2C9_Veith_drugbank_approved_percentile"": 63.65553602811951, ""CYP2D6_Substrate_CarbonMangels"": 0.10013096034526825, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 47.697715289982426, ""CYP2D6_Veith"": 0.025283455848693848, ""CYP2D6_Veith_drugbank_approved_percentile"": 38.91036906854131, ""CYP3A4_Substrate_CarbonMangels"": 0.3545745015144348, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 42.03866432337434, ""CYP3A4_Veith"": 0.009667256847023964, ""CYP3A4_Veith_drugbank_approved_percentile"": 34.340949033391915, ""Caco2_Wang"": -4.579503059387207, ""Caco2_Wang_drugbank_approved_percentile"": 75.7469244288225, ""Carcinogens_Lagunin"": 0.28217384219169617, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 74.51669595782074, ""Clearance_Hepatocyte_AZ"": 29.426986694335938, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 47.90861159929702, ""Clearance_Microsome_AZ"": -0.6205047369003296, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 23.690685413005273, ""ClinTox"": 0.06671617180109024, ""ClinTox_drugbank_approved_percentile"": 39.54305799648507, ""DILI"": 0.4837915897369385, ""DILI_drugbank_approved_percentile"": 54.90333919156415, ""HIA_Hou"": 0.9842195510864258, ""HIA_Hou_drugbank_approved_percentile"": 37.01230228471002, ""Half_Life_Obach"": -13.637107849121094, ""Half_Life_Obach_drugbank_approved_percentile"": 4.780316344463972, ""HydrationFreeEnergy_FreeSolv"": -7.81044864654541, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 84.78031634446398, ""LD50_Zhu"": 2.328662872314453, ""LD50_Zhu_drugbank_approved_percentile"": 42.63620386643234, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.6233469247817993, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 40.52724077328647, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.01983160898089409, ""NR-AR-LBD"": 0.006689184810966253, ""NR-AR-LBD_drugbank_approved_percentile"": 35.85237258347979, ""NR-AR_drugbank_approved_percentile"": 40.07029876977153, ""NR-AhR"": 0.006094024050980806, ""NR-AhR_drugbank_approved_percentile"": 30.228471001757473, ""NR-Aromatase"": 0.014203846454620361, ""NR-Aromatase_drugbank_approved_percentile"": 45.377855887521974, ""NR-ER"": 0.09457278251647949, ""NR-ER-LBD"": 0.036101602017879486, ""NR-ER-LBD_drugbank_approved_percentile"": 67.97891036906854, ""NR-ER_drugbank_approved_percentile"": 53.81370826010545, ""NR-PPAR-gamma"": 0.12063512951135635, ""NR-PPAR-gamma_drugbank_approved_percentile"": 90.01757469244289, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.5627282857894897, ""PAMPA_NCATS_drugbank_approved_percentile"": 36.62565905096661, ""PPBR_AZ"": 80.25984191894531, ""PPBR_AZ_drugbank_approved_percentile"": 55.922671353251324, ""Pgp_Broccatelli"": 0.042334429919719696, ""Pgp_Broccatelli_drugbank_approved_percentile"": 44.3585237258348, ""QED"": 0.796029047684387, ""QED_drugbank_approved_percentile"": 88.40070298769773, ""SR-ARE"": 0.07888629287481308, ""SR-ARE_drugbank_approved_percentile"": 38.17223198594025, ""SR-ATAD5"": 0.00433760229498148, ""SR-ATAD5_drugbank_approved_percentile"": 36.37961335676626, ""SR-HSE"": 0.021026236936450005, ""SR-HSE_drugbank_approved_percentile"": 56.16871704745167, ""SR-MMP"": 0.04375068098306656, ""SR-MMP_drugbank_approved_percentile"": 52.86467486818981, ""SR-p53"": 0.01818178966641426, ""SR-p53_drugbank_approved_percentile"": 39.75395430579965, ""Skin_Reaction"": 0.41119900345802307, ""Skin_Reaction_drugbank_approved_percentile"": 35.571177504393674, ""Solubility_AqSolDB"": -2.612637758255005, ""Solubility_AqSolDB_drugbank_approved_percentile"": 59.613356766256594, ""VDss_Lombardo"": -2.519914150238037, ""VDss_Lombardo_drugbank_approved_percentile"": 13.11072056239016, ""hERG"": 0.08481071144342422, ""hERG_drugbank_approved_percentile"": 29.701230228471005, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.8272000000000004, ""logP_drugbank_approved_percentile"": 58.59402460456943, ""molecular_weight"": 192.25799999999998, ""molecular_weight_drugbank_approved_percentile"": 16.485061511423552, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 37.3, ""tpsa_drugbank_approved_percentile"": 19.68365553602812}"
GA_g1_0011,1,c1ccc2ccccc2c1,Quinoline,,c1ccc2ncccc2c1,mutation,"{""child_canonical_smiles"": ""c1ccc2ccccc2c1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_4_7_to_6"", ""parent_ids"": [""Quinoline""], ""parent_smiles"": [""c1ccc2ncccc2c1""]}",evaluated,0.5114311994891171,1.0,0.8652354417006589,high_CYP1A2_Veith;high_Skin_Reaction,False,0.8088804153042424,False,128.17399999999995,2.839800000000001,0.0,0,0,0,2,"{""AMES"": 0.30250516533851624, ""AMES_drugbank_approved_percentile"": 60.562390158172235, ""BBB_Martins"": 0.9931378364562988, ""BBB_Martins_drugbank_approved_percentile"": 98.20738137082601, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.942505955696106, ""Bioavailability_Ma_drugbank_approved_percentile"": 93.74340949033393, ""CYP1A2_Veith"": 0.9624940752983093, ""CYP1A2_Veith_drugbank_approved_percentile"": 97.71528998242532, ""CYP2C19_Veith"": 0.34671205282211304, ""CYP2C19_Veith_drugbank_approved_percentile"": 77.60984182776802, ""CYP2C9_Substrate_CarbonMangels"": 0.2665316164493561, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 82.95254833040423, ""CYP2C9_Veith"": 0.029515177011489868, ""CYP2C9_Veith_drugbank_approved_percentile"": 47.838312829525485, ""CYP2D6_Substrate_CarbonMangels"": 0.21717078983783722, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 69.94727592267137, ""CYP2D6_Veith"": 0.021121252328157425, ""CYP2D6_Veith_drugbank_approved_percentile"": 35.922671353251324, ""CYP3A4_Substrate_CarbonMangels"": 0.3172285258769989, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 39.015817223198596, ""CYP3A4_Veith"": 0.002748948521912098, ""CYP3A4_Veith_drugbank_approved_percentile"": 24.323374340949037, ""Caco2_Wang"": -4.219756126403809, ""Caco2_Wang_drugbank_approved_percentile"": 95.04393673110721, ""Carcinogens_Lagunin"": 0.134800985455513, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 41.652021089630935, ""Clearance_Hepatocyte_AZ"": 131.495849609375, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 95.11423550087875, ""Clearance_Microsome_AZ"": 78.02838134765625, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 83.58523725834799, ""ClinTox"": 0.01541995070874691, ""ClinTox_drugbank_approved_percentile"": 10.193321616871705, ""DILI"": 0.4851732850074768, ""DILI_drugbank_approved_percentile"": 54.93848857644992, ""HIA_Hou"": 0.9999990463256836, ""HIA_Hou_drugbank_approved_percentile"": 97.5395430579965, ""Half_Life_Obach"": 12.439173698425293, ""Half_Life_Obach_drugbank_approved_percentile"": 44.39367311072056, ""HydrationFreeEnergy_FreeSolv"": -2.2862496376037598, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 96.87170474516697, ""LD50_Zhu"": 1.8092787265777588, ""LD50_Zhu_drugbank_approved_percentile"": 14.376098418277682, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 3.0011889934539795, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 79.6133567662566, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.01810278370976448, ""NR-AR-LBD"": 0.002389653353020549, ""NR-AR-LBD_drugbank_approved_percentile"": 14.340949033391917, ""NR-AR_drugbank_approved_percentile"": 36.90685413005273, ""NR-AhR"": 0.04548481106758118, ""NR-AhR_drugbank_approved_percentile"": 61.12478031634447, ""NR-Aromatase"": 0.0052691129967570305, ""NR-Aromatase_drugbank_approved_percentile"": 30.615114235500883, ""NR-ER"": 0.1873888522386551, ""NR-ER-LBD"": 0.012453669682145119, ""NR-ER-LBD_drugbank_approved_percentile"": 41.792618629173994, ""NR-ER_drugbank_approved_percentile"": 81.8980667838313, ""NR-PPAR-gamma"": 0.006716892123222351, ""NR-PPAR-gamma_drugbank_approved_percentile"": 50.93145869947276, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9861866235733032, ""PAMPA_NCATS_drugbank_approved_percentile"": 95.85237258347979, ""PPBR_AZ"": 81.2364273071289, ""PPBR_AZ_drugbank_approved_percentile"": 57.04745166959579, ""Pgp_Broccatelli"": 0.013387816958129406, ""Pgp_Broccatelli_drugbank_approved_percentile"": 35.465729349736385, ""QED"": 0.5114311994891171, ""QED_drugbank_approved_percentile"": 47.80316344463972, ""SR-ARE"": 0.039670154452323914, ""SR-ARE_drugbank_approved_percentile"": 21.652021089630935, ""SR-ATAD5"": 0.007772041019052267, ""SR-ATAD5_drugbank_approved_percentile"": 45.76449912126538, ""SR-HSE"": 0.01307896338403225, ""SR-HSE_drugbank_approved_percentile"": 46.22144112478032, ""SR-MMP"": 0.02574407495558262, ""SR-MMP_drugbank_approved_percentile"": 45.553602811950796, ""SR-p53"": 0.005148585885763168, ""SR-p53_drugbank_approved_percentile"": 20.562390158172235, ""Skin_Reaction"": 0.7900413274765015, ""Skin_Reaction_drugbank_approved_percentile"": 84.11247803163445, ""Solubility_AqSolDB"": -3.4002678394317627, ""Solubility_AqSolDB_drugbank_approved_percentile"": 44.18277680140598, ""VDss_Lombardo"": 1.0446999073028564, ""VDss_Lombardo_drugbank_approved_percentile"": 46.151142355008794, ""hERG"": 0.09419506788253784, ""hERG_drugbank_approved_percentile"": 30.896309314586997, ""hydrogen_bond_acceptors"": 0.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 1.9332161687170477, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 2.839800000000001, ""logP_drugbank_approved_percentile"": 58.734622144112485, ""molecular_weight"": 128.17399999999995, ""molecular_weight_drugbank_approved_percentile"": 5.869947275922672, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 0.0, ""tpsa_drugbank_approved_percentile"": 1.810193321616872}"
GA_g1_0012,1,c1ccc(-c2ccccc2)cc1,,Acetanilide;Quinoline,CC(=O)Nc1ccccc1;c1ccc2ncccc2c1,crossover,"{""child_canonical_smiles"": ""c1ccc(-c2ccccc2)cc1"", ""operation"": ""crossover"", ""operator_detail"": {""operator"": ""brics_crossover"", ""parent_fragment_counts"": [3, 1], ""selected_fragments"": [""c1ccc2ncccc2c1"", ""[5*]N[5*]"", ""[16*]c1ccccc1""]}, ""parent_ids"": [""Acetanilide"", ""Quinoline""], ""parent_smiles"": [""CC(=O)Nc1ccccc1"", ""c1ccc2ncccc2c1""]}",evaluated,0.5905018880213778,1.0,0.850266598932514,high_CYP1A2_Veith;high_CYP2C19_Veith;high_DILI;high_Skin_Reaction,False,0.8219121081916424,False,154.21199999999996,3.353600000000001,0.0,0,0,1,2,"{""AMES"": 0.1722923070192337, ""AMES_drugbank_approved_percentile"": 41.58172231985941, ""BBB_Martins"": 0.9924327731132507, ""BBB_Martins_drugbank_approved_percentile"": 97.75043936731107, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9260088205337524, ""Bioavailability_Ma_drugbank_approved_percentile"": 88.43585237258348, ""CYP1A2_Veith"": 0.9746832847595215, ""CYP1A2_Veith_drugbank_approved_percentile"": 98.34797891036908, ""CYP2C19_Veith"": 0.6129785776138306, ""CYP2C19_Veith_drugbank_approved_percentile"": 88.96309314586996, ""CYP2C9_Substrate_CarbonMangels"": 0.2791028320789337, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 84.42882249560634, ""CYP2C9_Veith"": 0.08805567026138306, ""CYP2C9_Veith_drugbank_approved_percentile"": 64.07732864674868, ""CYP2D6_Substrate_CarbonMangels"": 0.1988992691040039, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 67.7328646748682, ""CYP2D6_Veith"": 0.02907729148864746, ""CYP2D6_Veith_drugbank_approved_percentile"": 40.84358523725835, ""CYP3A4_Substrate_CarbonMangels"": 0.35072141885757446, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 41.6871704745167, ""CYP3A4_Veith"": 0.005194772966206074, ""CYP3A4_Veith_drugbank_approved_percentile"": 29.560632688927946, ""Caco2_Wang"": -4.278871059417725, ""Caco2_Wang_drugbank_approved_percentile"": 93.56766256590511, ""Carcinogens_Lagunin"": 0.09465434402227402, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 28.435852372583483, ""Clearance_Hepatocyte_AZ"": 129.1390838623047, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 94.90333919156416, ""Clearance_Microsome_AZ"": 81.44449615478516, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 84.85061511423551, ""ClinTox"": 0.009915377013385296, ""ClinTox_drugbank_approved_percentile"": 6.818980667838313, ""DILI"": 0.5162769556045532, ""DILI_drugbank_approved_percentile"": 56.27416520210897, ""HIA_Hou"": 0.9999997019767761, ""HIA_Hou_drugbank_approved_percentile"": 99.15641476274166, ""Half_Life_Obach"": 18.423738479614258, ""Half_Life_Obach_drugbank_approved_percentile"": 55.64147627416521, ""HydrationFreeEnergy_FreeSolv"": -2.519069194793701, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 96.76625659050967, ""LD50_Zhu"": 1.9084084033966064, ""LD50_Zhu_drugbank_approved_percentile"": 19.36731107205624, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 3.3152871131896973, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 85.3427065026362, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.019599759951233864, ""NR-AR-LBD"": 0.001460666535422206, ""NR-AR-LBD_drugbank_approved_percentile"": 8.541300527240773, ""NR-AR_drugbank_approved_percentile"": 39.57820738137083, ""NR-AhR"": 0.04201459139585495, ""NR-AhR_drugbank_approved_percentile"": 59.89455184534271, ""NR-Aromatase"": 0.008003772236406803, ""NR-Aromatase_drugbank_approved_percentile"": 36.660808435852374, ""NR-ER"": 0.27513107657432556, ""NR-ER-LBD"": 0.019585441797971725, ""NR-ER-LBD_drugbank_approved_percentile"": 53.98945518453428, ""NR-ER_drugbank_approved_percentile"": 89.20913884007031, ""NR-PPAR-gamma"": 0.008121399208903313, ""NR-PPAR-gamma_drugbank_approved_percentile"": 54.34094903339192, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9867638349533081, ""PAMPA_NCATS_drugbank_approved_percentile"": 96.09841827768015, ""PPBR_AZ"": 88.7059326171875, ""PPBR_AZ_drugbank_approved_percentile"": 67.38137082601055, ""Pgp_Broccatelli"": 0.03614529222249985, ""Pgp_Broccatelli_drugbank_approved_percentile"": 42.84710017574693, ""QED"": 0.5905018880213778, ""QED_drugbank_approved_percentile"": 58.840070298769774, ""SR-ARE"": 0.04461739957332611, ""SR-ARE_drugbank_approved_percentile"": 24.28822495606327, ""SR-ATAD5"": 0.006881199777126312, ""SR-ATAD5_drugbank_approved_percentile"": 43.690685413005276, ""SR-HSE"": 0.012684394605457783, ""SR-HSE_drugbank_approved_percentile"": 45.659050966608085, ""SR-MMP"": 0.06204504519701004, ""SR-MMP_drugbank_approved_percentile"": 57.785588752196844, ""SR-p53"": 0.00492339301854372, ""SR-p53_drugbank_approved_percentile"": 20.035149384885766, ""Skin_Reaction"": 0.771295964717865, ""Skin_Reaction_drugbank_approved_percentile"": 81.8980667838313, ""Solubility_AqSolDB"": -4.186547756195068, ""Solubility_AqSolDB_drugbank_approved_percentile"": 28.330404217926187, ""VDss_Lombardo"": 1.3436259031295776, ""VDss_Lombardo_drugbank_approved_percentile"": 49.94727592267136, ""hERG"": 0.13993620872497559, ""hERG_drugbank_approved_percentile"": 36.239015817223205, ""hydrogen_bond_acceptors"": 0.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 1.9332161687170477, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 3.353600000000001, ""logP_drugbank_approved_percentile"": 66.5377855887522, ""molecular_weight"": 154.21199999999996, ""molecular_weight_drugbank_approved_percentile"": 10.298769771528999, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 0.0, ""tpsa_drugbank_approved_percentile"": 1.810193321616872}"
GA_g1_0013,1,CC(=O)Nc1ccc(N)cc1,Acetanilide,,CC(=O)Nc1ccccc1,mutation,"{""child_canonical_smiles"": ""CC(=O)Nc1ccc(N)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""add_7_to_atom_7"", ""parent_ids"": [""Acetanilide""], ""parent_smiles"": [""CC(=O)Nc1ccccc1""]}",evaluated,0.5913430276705032,1.4591157209126155,0.809125304705015,high_AMES;high_CYP1A2_Veith;high_DILI;high_NR-AhR;high_Skin_Reaction,False,0.7991889295650878,True,150.181,1.2271999999999998,55.120000000000005,2,2,1,1,"{""AMES"": 0.7640199065208435, ""AMES_drugbank_approved_percentile"": 93.91915641476275, ""BBB_Martins"": 0.8693673014640808, ""BBB_Martins_drugbank_approved_percentile"": 64.39367311072057, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.9199186563491821, ""Bioavailability_Ma_drugbank_approved_percentile"": 85.94024604569421, ""CYP1A2_Veith"": 0.6506993174552917, ""CYP1A2_Veith_drugbank_approved_percentile"": 85.94024604569421, ""CYP2C19_Veith"": 0.10703346878290176, ""CYP2C19_Veith_drugbank_approved_percentile"": 52.970123022847105, ""CYP2C9_Substrate_CarbonMangels"": 0.11946779489517212, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 45.20210896309315, ""CYP2C9_Veith"": 0.014313720166683197, ""CYP2C9_Veith_drugbank_approved_percentile"": 36.90685413005273, ""CYP2D6_Substrate_CarbonMangels"": 0.13362765312194824, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 57.25834797891037, ""CYP2D6_Veith"": 0.041927315294742584, ""CYP2D6_Veith_drugbank_approved_percentile"": 46.5377855887522, ""CYP3A4_Substrate_CarbonMangels"": 0.3349291682243347, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 40.45694200351494, ""CYP3A4_Veith"": 0.04285034164786339, ""CYP3A4_Veith_drugbank_approved_percentile"": 47.838312829525485, ""Caco2_Wang"": -4.460259437561035, ""Caco2_Wang_drugbank_approved_percentile"": 84.42882249560634, ""Carcinogens_Lagunin"": 0.13696692883968353, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 42.35500878734622, ""Clearance_Hepatocyte_AZ"": 31.2357177734375, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 49.73637961335677, ""Clearance_Microsome_AZ"": -15.460040092468262, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 11.423550087873464, ""ClinTox"": 0.13323335349559784, ""ClinTox_drugbank_approved_percentile"": 58.80492091388401, ""DILI"": 0.6668865084648132, ""DILI_drugbank_approved_percentile"": 63.79613356766257, ""HIA_Hou"": 0.9997475743293762, ""HIA_Hou_drugbank_approved_percentile"": 68.04920913884007, ""Half_Life_Obach"": 14.56213665008545, ""Half_Life_Obach_drugbank_approved_percentile"": 48.36555360281196, ""HydrationFreeEnergy_FreeSolv"": -11.57345199584961, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 58.17223198594025, ""LD50_Zhu"": 2.1921632289886475, ""LD50_Zhu_drugbank_approved_percentile"": 34.13005272407733, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.38316842913627625, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 36.239015817223205, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.044376928359270096, ""NR-AR-LBD"": 0.01898571476340294, ""NR-AR-LBD_drugbank_approved_percentile"": 64.49912126537787, ""NR-AR_drugbank_approved_percentile"": 73.14586994727593, ""NR-AhR"": 0.6176873445510864, ""NR-AhR_drugbank_approved_percentile"": 95.43057996485062, ""NR-Aromatase"": 0.03386608511209488, ""NR-Aromatase_drugbank_approved_percentile"": 57.469244288224964, ""NR-ER"": 0.23239600658416748, ""NR-ER-LBD"": 0.0325867123901844, ""NR-ER-LBD_drugbank_approved_percentile"": 65.65905096660809, ""NR-ER_drugbank_approved_percentile"": 86.18629173989456, ""NR-PPAR-gamma"": 0.004611572250723839, ""NR-PPAR-gamma_drugbank_approved_percentile"": 43.8664323374341, ""PAINS_alert"": 1.0, ""PAINS_alert_drugbank_approved_percentile"": 97.39894551845343, ""PAMPA_NCATS"": 0.8455010652542114, ""PAMPA_NCATS_drugbank_approved_percentile"": 56.90685413005273, ""PPBR_AZ"": 37.64048385620117, ""PPBR_AZ_drugbank_approved_percentile"": 19.086115992970125, ""Pgp_Broccatelli"": 0.012694120407104492, ""Pgp_Broccatelli_drugbank_approved_percentile"": 35.07908611599297, ""QED"": 0.5913430276705032, ""QED_drugbank_approved_percentile"": 58.91036906854131, ""SR-ARE"": 0.18306496739387512, ""SR-ARE_drugbank_approved_percentile"": 59.54305799648507, ""SR-ATAD5"": 0.0854855626821518, ""SR-ATAD5_drugbank_approved_percentile"": 83.8664323374341, ""SR-HSE"": 0.03268303722143173, ""SR-HSE_drugbank_approved_percentile"": 63.40949033391916, ""SR-MMP"": 0.11766626685857773, ""SR-MMP_drugbank_approved_percentile"": 66.46748681898067, ""SR-p53"": 0.057371001690626144, ""SR-p53_drugbank_approved_percentile"": 62.39015817223199, ""Skin_Reaction"": 0.6868991851806641, ""Skin_Reaction_drugbank_approved_percentile"": 71.38840070298771, ""Solubility_AqSolDB"": -1.3117520809173584, ""Solubility_AqSolDB_drugbank_approved_percentile"": 79.85940246045695, ""VDss_Lombardo"": 1.8651068210601807, ""VDss_Lombardo_drugbank_approved_percentile"": 54.20035149384886, ""hERG"": 0.2004787027835846, ""hERG_drugbank_approved_percentile"": 42.31985940246046, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 1.2271999999999998, ""logP_drugbank_approved_percentile"": 34.376098418277685, ""molecular_weight"": 150.181, ""molecular_weight_drugbank_approved_percentile"": 9.560632688927944, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 55.120000000000005, ""tpsa_drugbank_approved_percentile"": 34.604569420035155}"
GA_g1_0014,1,CC(=O)Oc1ccccc1C=O,Aspirin,,CC(=O)Oc1ccccc1C(=O)O,mutation,"{""child_canonical_smiles"": ""CC(=O)Oc1ccccc1C=O"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_8_at_12"", ""parent_ids"": [""Aspirin""], ""parent_smiles"": [""CC(=O)Oc1ccccc1C(=O)O""]}",evaluated,0.37694470758071025,1.8361247781910546,0.8836069032204924,high_CYP1A2_Veith;high_DILI;high_Skin_Reaction,False,0.7686335950613143,True,164.15999999999997,1.4244,43.370000000000005,0,3,2,1,"{""AMES"": 0.36489948630332947, ""AMES_drugbank_approved_percentile"": 66.88927943760984, ""BBB_Martins"": 0.9726106524467468, ""BBB_Martins_drugbank_approved_percentile"": 86.32688927943762, ""BRENK_alert"": 2.0, ""BRENK_alert_drugbank_approved_percentile"": 87.9261862917399, ""Bioavailability_Ma"": 0.9218069314956665, ""Bioavailability_Ma_drugbank_approved_percentile"": 86.71353251318102, ""CYP1A2_Veith"": 0.5053505897521973, ""CYP1A2_Veith_drugbank_approved_percentile"": 81.195079086116, ""CYP2C19_Veith"": 0.14622971415519714, ""CYP2C19_Veith_drugbank_approved_percentile"": 59.191564147627425, ""CYP2C9_Substrate_CarbonMangels"": 0.2721831202507019, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 83.62038664323376, ""CYP2C9_Veith"": 0.024143144488334656, ""CYP2C9_Veith_drugbank_approved_percentile"": 44.288224956063274, ""CYP2D6_Substrate_CarbonMangels"": 0.12588147819042206, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 54.55184534270651, ""CYP2D6_Veith"": 0.009790241718292236, ""CYP2D6_Veith_drugbank_approved_percentile"": 24.710017574692444, ""CYP3A4_Substrate_CarbonMangels"": 0.3683171570301056, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 43.12829525483304, ""CYP3A4_Veith"": 0.002048688940703869, ""CYP3A4_Veith_drugbank_approved_percentile"": 22.56590509666081, ""Caco2_Wang"": -4.080802917480469, ""Caco2_Wang_drugbank_approved_percentile"": 97.25834797891038, ""Carcinogens_Lagunin"": 0.23995912075042725, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 66.78383128295255, ""Clearance_Hepatocyte_AZ"": 101.61441802978516, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 88.78734622144113, ""Clearance_Microsome_AZ"": 53.4896354675293, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 71.14235500878735, ""ClinTox"": 0.04114872217178345, ""ClinTox_drugbank_approved_percentile"": 27.135325131810195, ""DILI"": 0.5714601278305054, ""DILI_drugbank_approved_percentile"": 58.699472759226715, ""HIA_Hou"": 0.9999188184738159, ""HIA_Hou_drugbank_approved_percentile"": 75.64147627416521, ""Half_Life_Obach"": -3.628551483154297, ""Half_Life_Obach_drugbank_approved_percentile"": 16.344463971880494, ""HydrationFreeEnergy_FreeSolv"": -5.696952819824219, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 91.8804920913884, ""LD50_Zhu"": 1.9293521642684937, ""LD50_Zhu_drugbank_approved_percentile"": 20.38664323374341, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.2498167753219604, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 49.10369068541301, ""NIH_alert"": 1.0, ""NIH_alert_drugbank_approved_percentile"": 83.09314586994728, ""NR-AR"": 0.012509657070040703, ""NR-AR-LBD"": 0.009914249181747437, ""NR-AR-LBD_drugbank_approved_percentile"": 47.205623901581724, ""NR-AR_drugbank_approved_percentile"": 25.026362038664324, ""NR-AhR"": 0.029102344065904617, ""NR-AhR_drugbank_approved_percentile"": 54.833040421792624, ""NR-Aromatase"": 0.0049730814062058926, ""NR-Aromatase_drugbank_approved_percentile"": 30.017574692442885, ""NR-ER"": 0.09315808862447739, ""NR-ER-LBD"": 0.009302502498030663, ""NR-ER-LBD_drugbank_approved_percentile"": 33.49736379613357, ""NR-ER_drugbank_approved_percentile"": 53.145869947275926, ""NR-PPAR-gamma"": 0.015267248265445232, ""NR-PPAR-gamma_drugbank_approved_percentile"": 64.28822495606327, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9547351598739624, ""PAMPA_NCATS_drugbank_approved_percentile"": 80.7029876977153, ""PPBR_AZ"": 56.5587158203125, ""PPBR_AZ_drugbank_approved_percentile"": 33.25131810193322, ""Pgp_Broccatelli"": 0.0047476706095039845, ""Pgp_Broccatelli_drugbank_approved_percentile"": 26.60808435852373, ""QED"": 0.37694470758071025, ""QED_drugbank_approved_percentile"": 30.228471001757473, ""SR-ARE"": 0.07593511044979095, ""SR-ARE_drugbank_approved_percentile"": 37.04745166959579, ""SR-ATAD5"": 0.016288327053189278, ""SR-ATAD5_drugbank_approved_percentile"": 60.84358523725835, ""SR-HSE"": 0.021938320249319077, ""SR-HSE_drugbank_approved_percentile"": 56.76625659050967, ""SR-MMP"": 0.013467197306454182, ""SR-MMP_drugbank_approved_percentile"": 38.59402460456943, ""SR-p53"": 0.015380913391709328, ""SR-p53_drugbank_approved_percentile"": 37.04745166959579, ""Skin_Reaction"": 0.755174994468689, ""Skin_Reaction_drugbank_approved_percentile"": 79.40246045694201, ""Solubility_AqSolDB"": -1.7570613622665405, ""Solubility_AqSolDB_drugbank_approved_percentile"": 74.41124780316345, ""VDss_Lombardo"": -3.3434977531433105, ""VDss_Lombardo_drugbank_approved_percentile"": 8.154657293497365, ""hERG"": 0.03688498213887215, ""hERG_drugbank_approved_percentile"": 20.492091388400706, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 1.4244, ""logP_drugbank_approved_percentile"": 37.01230228471002, ""molecular_weight"": 164.15999999999997, ""molecular_weight_drugbank_approved_percentile"": 11.739894551845344, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 43.370000000000005, ""tpsa_drugbank_approved_percentile"": 25.58875219683656}"
GA_g1_0015,1,CC(=O)NC(C)=O,,Acetaminophen;Indole,CC(=O)Nc1ccc(O)cc1;c1ccc2[nH]ccc2c1,crossover,"{""child_canonical_smiles"": ""CC(=O)NC(C)=O"", ""operation"": ""crossover"", ""operator_detail"": {""operator"": ""brics_crossover"", ""parent_fragment_counts"": [3, 1], ""selected_fragments"": [""c1ccc2[nH]ccc2c1"", ""[5*]N[5*]"", ""[1*]C(C)=O""]}, ""parent_ids"": [""Acetaminophen"", ""Indole""], ""parent_smiles"": [""CC(=O)Nc1ccc(O)cc1"", ""c1ccc2[nH]ccc2c1""]}",evaluated,0.4537702741799061,2.1354045819991914,0.9389132565725218,high_Skin_Reaction,False,0.7960811845026338,False,101.10499999999999,-0.33099999999999996,46.17,1,2,0,0,"{""AMES"": 0.16562995314598083, ""AMES_drugbank_approved_percentile"": 40.45694200351494, ""BBB_Martins"": 0.9865388870239258, ""BBB_Martins_drugbank_approved_percentile"": 93.91915641476275, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9738456606864929, ""Bioavailability_Ma_drugbank_approved_percentile"": 99.54305799648508, ""CYP1A2_Veith"": 0.02408071793615818, ""CYP1A2_Veith_drugbank_approved_percentile"": 38.94551845342707, ""CYP2C19_Veith"": 0.003469963325187564, ""CYP2C19_Veith_drugbank_approved_percentile"": 5.975395430579965, ""CYP2C9_Substrate_CarbonMangels"": 0.2651398777961731, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 82.8822495606327, ""CYP2C9_Veith"": 0.00043962523341178894, ""CYP2C9_Veith_drugbank_approved_percentile"": 4.499121265377856, ""CYP2D6_Substrate_CarbonMangels"": 0.12066461145877838, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 53.32161687170475, ""CYP2D6_Veith"": 0.0007201404077932239, ""CYP2D6_Veith_drugbank_approved_percentile"": 1.8629173989455186, ""CYP3A4_Substrate_CarbonMangels"": 0.21473558247089386, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 28.154657293497365, ""CYP3A4_Veith"": 2.6364326913608238e-05, ""CYP3A4_Veith_drugbank_approved_percentile"": 2.319859402460457, ""Caco2_Wang"": -4.204329967498779, ""Caco2_Wang_drugbank_approved_percentile"": 95.2548330404218, ""Carcinogens_Lagunin"": 0.3142421841621399, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 78.98066783831284, ""Clearance_Hepatocyte_AZ"": 51.8417854309082, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 65.30755711775045, ""Clearance_Microsome_AZ"": -15.757472038269043, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 11.212653778558876, ""ClinTox"": 0.027707239612936974, ""ClinTox_drugbank_approved_percentile"": 17.539543057996486, ""DILI"": 0.42695632576942444, ""DILI_drugbank_approved_percentile"": 51.45869947275923, ""HIA_Hou"": 0.9997402429580688, ""HIA_Hou_drugbank_approved_percentile"": 67.76801405975397, ""Half_Life_Obach"": -4.674722671508789, ""Half_Life_Obach_drugbank_approved_percentile"": 14.481546572934976, ""HydrationFreeEnergy_FreeSolv"": -8.561767578125, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 79.57820738137083, ""LD50_Zhu"": 1.0795212984085083, ""LD50_Zhu_drugbank_approved_percentile"": 0.913884007029877, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.9962368011474609, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 17.609841827768015, ""NIH_alert"": 1.0, ""NIH_alert_drugbank_approved_percentile"": 83.09314586994728, ""NR-AR"": 0.006917861290276051, ""NR-AR-LBD"": 0.001927712233737111, ""NR-AR-LBD_drugbank_approved_percentile"": 11.142355008787348, ""NR-AR_drugbank_approved_percentile"": 11.17750439367311, ""NR-AhR"": 0.001466133282519877, ""NR-AhR_drugbank_approved_percentile"": 12.09138840070299, ""NR-Aromatase"": 0.00015349216118920594, ""NR-Aromatase_drugbank_approved_percentile"": 2.776801405975396, ""NR-ER"": 0.0289169754832983, ""NR-ER-LBD"": 0.00044323611655272543, ""NR-ER-LBD_drugbank_approved_percentile"": 0.913884007029877, ""NR-ER_drugbank_approved_percentile"": 5.62390158172232, ""NR-PPAR-gamma"": 0.000511926889885217, ""NR-PPAR-gamma_drugbank_approved_percentile"": 12.759226713532515, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9061376452445984, ""PAMPA_NCATS_drugbank_approved_percentile"": 66.71353251318102, ""PPBR_AZ"": 14.74553394317627, ""PPBR_AZ_drugbank_approved_percentile"": 6.362038664323375, ""Pgp_Broccatelli"": 0.00020047978614456952, ""Pgp_Broccatelli_drugbank_approved_percentile"": 4.358523725834798, ""QED"": 0.4537702741799061, ""QED_drugbank_approved_percentile"": 40.28119507908612, ""SR-ARE"": 0.004543387796729803, ""SR-ARE_drugbank_approved_percentile"": 1.195079086115993, ""SR-ATAD5"": 0.0006671154405921698, ""SR-ATAD5_drugbank_approved_percentile"": 11.072056239015819, ""SR-HSE"": 0.0008606301853433251, ""SR-HSE_drugbank_approved_percentile"": 8.435852372583481, ""SR-MMP"": 0.00011812994489446282, ""SR-MMP_drugbank_approved_percentile"": 3.725834797891037, ""SR-p53"": 0.0009239437058568001, ""SR-p53_drugbank_approved_percentile"": 5.166959578207382, ""Skin_Reaction"": 0.5106093287467957, ""Skin_Reaction_drugbank_approved_percentile"": 48.36555360281196, ""Solubility_AqSolDB"": 0.15435175597667694, ""Solubility_AqSolDB_drugbank_approved_percentile"": 94.83304042179263, ""VDss_Lombardo"": -3.52374267578125, ""VDss_Lombardo_drugbank_approved_percentile"": 7.275922671353252, ""hERG"": 0.007532754447311163, ""hERG_drugbank_approved_percentile"": 4.674868189806679, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": -0.33099999999999996, ""logP_drugbank_approved_percentile"": 18.875219683655537, ""molecular_weight"": 101.10499999999999, ""molecular_weight_drugbank_approved_percentile"": 3.9367311072056244, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 46.17, ""tpsa_drugbank_approved_percentile"": 27.275922671353253}"
GA_g1_0016,1,NCc1ccccc1,Benzamide,,NC(=O)c1ccccc1,mutation,"{""child_canonical_smiles"": ""NCc1ccccc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_8_at_2"", ""parent_ids"": [""Benzamide""], ""parent_smiles"": [""NC(=O)c1ccccc1""]}",evaluated,0.5719431747561196,1.2234273938600708,0.8991496458485791,high_Skin_Reaction,False,0.8330634844914441,False,107.15599999999996,1.1453,26.02,1,1,1,1,"{""AMES"": 0.306980162858963, ""AMES_drugbank_approved_percentile"": 60.913884007029885, ""BBB_Martins"": 0.9789263606071472, ""BBB_Martins_drugbank_approved_percentile"": 89.49033391915643, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9185264706611633, ""Bioavailability_Ma_drugbank_approved_percentile"": 85.51845342706504, ""CYP1A2_Veith"": 0.48147839307785034, ""CYP1A2_Veith_drugbank_approved_percentile"": 80.49209138840071, ""CYP2C19_Veith"": 0.0629037469625473, ""CYP2C19_Veith_drugbank_approved_percentile"": 43.971880492091394, ""CYP2C9_Substrate_CarbonMangels"": 0.11488969624042511, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 42.70650263620387, ""CYP2C9_Veith"": 0.0039107236079871655, ""CYP2C9_Veith_drugbank_approved_percentile"": 19.859402460456945, ""CYP2D6_Substrate_CarbonMangels"": 0.3495247960090637, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 80.0, ""CYP2D6_Veith"": 0.20765025913715363, ""CYP2D6_Veith_drugbank_approved_percentile"": 71.73989455184535, ""CYP3A4_Substrate_CarbonMangels"": 0.2096082717180252, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 27.662565905096663, ""CYP3A4_Veith"": 0.0030734678730368614, ""CYP3A4_Veith_drugbank_approved_percentile"": 25.20210896309315, ""Caco2_Wang"": -4.2815046310424805, ""Caco2_Wang_drugbank_approved_percentile"": 93.49736379613357, ""Carcinogens_Lagunin"": 0.24272887408733368, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 67.24077328646749, ""Clearance_Hepatocyte_AZ"": 30.238800048828125, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 48.787346221441126, ""Clearance_Microsome_AZ"": -24.64887046813965, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 5.377855887521969, ""ClinTox"": 0.07095162570476532, ""ClinTox_drugbank_approved_percentile"": 40.84358523725835, ""DILI"": 0.08839887380599976, ""DILI_drugbank_approved_percentile"": 17.188049209138843, ""HIA_Hou"": 0.9999596476554871, ""HIA_Hou_drugbank_approved_percentile"": 81.44112478031636, ""Half_Life_Obach"": -1.198512077331543, ""Half_Life_Obach_drugbank_approved_percentile"": 20.07029876977153, ""HydrationFreeEnergy_FreeSolv"": -6.518989562988281, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 89.8066783831283, ""LD50_Zhu"": 2.463280200958252, ""LD50_Zhu_drugbank_approved_percentile"": 51.59929701230229, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.3456200957298279, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 25.413005272407734, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.010353686287999153, ""NR-AR-LBD"": 0.0025758310221135616, ""NR-AR-LBD_drugbank_approved_percentile"": 15.325131810193323, ""NR-AR_drugbank_approved_percentile"": 19.05096660808436, ""NR-AhR"": 0.02195110358297825, ""NR-AhR_drugbank_approved_percentile"": 50.650263620386646, ""NR-Aromatase"": 0.0050940620712935925, ""NR-Aromatase_drugbank_approved_percentile"": 30.333919156414765, ""NR-ER"": 0.046638213098049164, ""NR-ER-LBD"": 0.0040225074626505375, ""NR-ER-LBD_drugbank_approved_percentile"": 14.551845342706503, ""NR-ER_drugbank_approved_percentile"": 18.312829525483306, ""NR-PPAR-gamma"": 0.0012307565193623304, ""NR-PPAR-gamma_drugbank_approved_percentile"": 21.581722319859406, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9415566325187683, ""PAMPA_NCATS_drugbank_approved_percentile"": 75.60632688927944, ""PPBR_AZ"": 18.96474838256836, ""PPBR_AZ_drugbank_approved_percentile"": 8.471001757469246, ""Pgp_Broccatelli"": 0.004526013508439064, ""Pgp_Broccatelli_drugbank_approved_percentile"": 26.22144112478032, ""QED"": 0.5719431747561196, ""QED_drugbank_approved_percentile"": 56.59050966608085, ""SR-ARE"": 0.025659997016191483, ""SR-ARE_drugbank_approved_percentile"": 13.532513181019333, ""SR-ATAD5"": 0.0013296740362420678, ""SR-ATAD5_drugbank_approved_percentile"": 18.804920913884008, ""SR-HSE"": 0.01096697710454464, ""SR-HSE_drugbank_approved_percentile"": 42.741652021089635, ""SR-MMP"": 0.0057966336607933044, ""SR-MMP_drugbank_approved_percentile"": 30.158172231985944, ""SR-p53"": 0.0024014930240809917, ""SR-p53_drugbank_approved_percentile"": 11.775043936731109, ""Skin_Reaction"": 0.7880584597587585, ""Skin_Reaction_drugbank_approved_percentile"": 83.83128295254834, ""Solubility_AqSolDB"": 0.32708820700645447, ""Solubility_AqSolDB_drugbank_approved_percentile"": 96.48506151142355, ""VDss_Lombardo"": -0.7044886350631714, ""VDss_Lombardo_drugbank_approved_percentile"": 28.400702987697716, ""hERG"": 0.18432077765464783, ""hERG_drugbank_approved_percentile"": 40.73813708260106, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 1.1453, ""logP_drugbank_approved_percentile"": 33.35676625659051, ""molecular_weight"": 107.15599999999996, ""molecular_weight_drugbank_approved_percentile"": 4.393673110720563, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 26.02, ""tpsa_drugbank_approved_percentile"": 12.583479789103691}"
GA_g1_0017,1,Nc1ccc2ccccc2n1,Quinoline,,c1ccc2ncccc2c1,mutation,"{""child_canonical_smiles"": ""Nc1ccc2ccccc2n1"", ""operation"": ""mutation"", ""operator_detail"": ""add_7_to_atom_5"", ""parent_ids"": [""Quinoline""], ""parent_smiles"": [""c1ccc2ncccc2c1""]}",evaluated,0.6120847733236583,1.6729839901433827,0.7564748553904118,high_AMES;high_CYP1A2_Veith;high_DILI;high_NR-AhR;high_Skin_Reaction,False,0.7747408785303949,True,144.177,1.817,38.91,1,2,0,2,"{""AMES"": 0.8721480369567871, ""AMES_drugbank_approved_percentile"": 96.66080843585237, ""BBB_Martins"": 0.9568923115730286, ""BBB_Martins_drugbank_approved_percentile"": 80.17574692442884, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9309131503105164, ""Bioavailability_Ma_drugbank_approved_percentile"": 90.22847100175748, ""CYP1A2_Veith"": 0.9811874628067017, ""CYP1A2_Veith_drugbank_approved_percentile"": 98.5237258347979, ""CYP2C19_Veith"": 0.2451225072145462, ""CYP2C19_Veith_drugbank_approved_percentile"": 69.49033391915643, ""CYP2C9_Substrate_CarbonMangels"": 0.10628978908061981, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 39.332161687170476, ""CYP2C9_Veith"": 0.0164332278072834, ""CYP2C9_Veith_drugbank_approved_percentile"": 38.383128295254835, ""CYP2D6_Substrate_CarbonMangels"": 0.20025821030139923, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 67.94376098418279, ""CYP2D6_Veith"": 0.1484399437904358, ""CYP2D6_Veith_drugbank_approved_percentile"": 67.31107205623903, ""CYP3A4_Substrate_CarbonMangels"": 0.33118095993995667, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 40.14059753954306, ""CYP3A4_Veith"": 0.09656266868114471, ""CYP3A4_Veith_drugbank_approved_percentile"": 57.60984182776802, ""Caco2_Wang"": -4.315415859222412, ""Caco2_Wang_drugbank_approved_percentile"": 92.16168717047452, ""Carcinogens_Lagunin"": 0.16769495606422424, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 51.107205623901585, ""Clearance_Hepatocyte_AZ"": 61.29584884643555, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 70.54481546572936, ""Clearance_Microsome_AZ"": 13.051034927368164, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 37.3286467486819, ""ClinTox"": 0.1344250738620758, ""ClinTox_drugbank_approved_percentile"": 59.156414762741655, ""DILI"": 0.6606436371803284, ""DILI_drugbank_approved_percentile"": 63.40949033391916, ""HIA_Hou"": 0.9999779462814331, ""HIA_Hou_drugbank_approved_percentile"": 85.97539543057998, ""Half_Life_Obach"": 4.615656852722168, ""Half_Life_Obach_drugbank_approved_percentile"": 30.333919156414765, ""HydrationFreeEnergy_FreeSolv"": -8.74299144744873, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 78.45342706502637, ""LD50_Zhu"": 2.38594388961792, ""LD50_Zhu_drugbank_approved_percentile"": 46.010544815465735, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.8989940881729126, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 60.35149384885765, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.037820108234882355, ""NR-AR-LBD"": 0.02077692188322544, ""NR-AR-LBD_drugbank_approved_percentile"": 67.06502636203867, ""NR-AR_drugbank_approved_percentile"": 66.92442882249561, ""NR-AhR"": 0.8541818857192993, ""NR-AhR_drugbank_approved_percentile"": 98.76977152899825, ""NR-Aromatase"": 0.07360909879207611, ""NR-Aromatase_drugbank_approved_percentile"": 70.19332161687171, ""NR-ER"": 0.25020626187324524, ""NR-ER-LBD"": 0.03722377493977547, ""NR-ER-LBD_drugbank_approved_percentile"": 68.99824253075572, ""NR-ER_drugbank_approved_percentile"": 87.69771528998243, ""NR-PPAR-gamma"": 0.00772501528263092, ""NR-PPAR-gamma_drugbank_approved_percentile"": 53.35676625659051, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9582482576370239, ""PAMPA_NCATS_drugbank_approved_percentile"": 82.03866432337435, ""PPBR_AZ"": 66.8205337524414, ""PPBR_AZ_drugbank_approved_percentile"": 42.882249560632694, ""Pgp_Broccatelli"": 0.0222112275660038, ""Pgp_Broccatelli_drugbank_approved_percentile"": 39.26186291739895, ""QED"": 0.6120847733236583, ""QED_drugbank_approved_percentile"": 61.511423550087876, ""SR-ARE"": 0.28204765915870667, ""SR-ARE_drugbank_approved_percentile"": 69.38488576449913, ""SR-ATAD5"": 0.14514949917793274, ""SR-ATAD5_drugbank_approved_percentile"": 90.57996485061513, ""SR-HSE"": 0.06498353183269501, ""SR-HSE_drugbank_approved_percentile"": 77.3286467486819, ""SR-MMP"": 0.17049819231033325, ""SR-MMP_drugbank_approved_percentile"": 71.49384885764499, ""SR-p53"": 0.070339635014534, ""SR-p53_drugbank_approved_percentile"": 66.57293497363797, ""Skin_Reaction"": 0.7827421426773071, ""Skin_Reaction_drugbank_approved_percentile"": 83.33919156414764, ""Solubility_AqSolDB"": -2.1397063732147217, ""Solubility_AqSolDB_drugbank_approved_percentile"": 68.6115992970123, ""VDss_Lombardo"": 0.7103958129882812, ""VDss_Lombardo_drugbank_approved_percentile"": 42.601054481546576, ""hERG"": 0.3221457898616791, ""hERG_drugbank_approved_percentile"": 52.12653778558876, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 1.817, ""logP_drugbank_approved_percentile"": 41.86291739894552, ""molecular_weight"": 144.177, ""molecular_weight_drugbank_approved_percentile"": 8.435852372583481, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 38.91, ""tpsa_drugbank_approved_percentile"": 21.95079086115993}"
GA_g1_0018,1,CC(=O)Nc1ccc(O)nc1,Acetaminophen,,CC(=O)Nc1ccc(O)cc1,mutation,"{""child_canonical_smiles"": ""CC(=O)Nc1ccc(O)nc1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_9_6_to_7"", ""parent_ids"": [""Acetaminophen""], ""parent_smiles"": [""CC(=O)Nc1ccc(O)cc1""]}",evaluated,0.6236130608942375,2.2939418747587688,0.9039721174588151,high_DILI;low_PAMPA_NCATS,False,0.8267478882256161,True,152.15299999999996,0.7455999999999996,62.22,2,3,1,1,"{""AMES"": 0.08872181177139282, ""AMES_drugbank_approved_percentile"": 24.81546572934974, ""BBB_Martins"": 0.6271783113479614, ""BBB_Martins_drugbank_approved_percentile"": 42.39015817223199, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8843975067138672, ""Bioavailability_Ma_drugbank_approved_percentile"": 73.1810193321617, ""CYP1A2_Veith"": 0.02883836068212986, ""CYP1A2_Veith_drugbank_approved_percentile"": 40.91388400702988, ""CYP2C19_Veith"": 0.01151257287710905, ""CYP2C19_Veith_drugbank_approved_percentile"": 17.574692442882252, ""CYP2C9_Substrate_CarbonMangels"": 0.1574171781539917, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 58.66432337434095, ""CYP2C9_Veith"": 0.006335110869258642, ""CYP2C9_Veith_drugbank_approved_percentile"": 25.342706502636204, ""CYP2D6_Substrate_CarbonMangels"": 0.039116017520427704, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 26.045694200351495, ""CYP2D6_Veith"": 0.006115686614066362, ""CYP2D6_Veith_drugbank_approved_percentile"": 18.488576449912127, ""CYP3A4_Substrate_CarbonMangels"": 0.1369256228208542, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 20.281195079086118, ""CYP3A4_Veith"": 0.0010004863142967224, ""CYP3A4_Veith_drugbank_approved_percentile"": 18.066783831282955, ""Caco2_Wang"": -4.6969194412231445, ""Caco2_Wang_drugbank_approved_percentile"": 66.85413005272409, ""Carcinogens_Lagunin"": 0.18373484909534454, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 54.76274165202109, ""Clearance_Hepatocyte_AZ"": 53.066139221191406, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 65.94024604569421, ""Clearance_Microsome_AZ"": -1.4902763366699219, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 22.917398945518457, ""ClinTox"": 0.12240020185709, ""ClinTox_drugbank_approved_percentile"": 56.344463971880494, ""DILI"": 0.6298278570175171, ""DILI_drugbank_approved_percentile"": 62.00351493848858, ""HIA_Hou"": 0.9907194375991821, ""HIA_Hou_drugbank_approved_percentile"": 40.07029876977153, ""Half_Life_Obach"": -11.764636993408203, ""Half_Life_Obach_drugbank_approved_percentile"": 6.362038664323375, ""HydrationFreeEnergy_FreeSolv"": -12.485346794128418, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 51.14235500878735, ""LD50_Zhu"": 1.6023626327514648, ""LD50_Zhu_drugbank_approved_percentile"": 7.732864674868191, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.08694486320018768, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 29.209138840070302, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.021134771406650543, ""NR-AR-LBD"": 0.0057547190226614475, ""NR-AR-LBD_drugbank_approved_percentile"": 31.3884007029877, ""NR-AR_drugbank_approved_percentile"": 42.81195079086116, ""NR-AhR"": 0.08308470249176025, ""NR-AhR_drugbank_approved_percentile"": 69.10369068541301, ""NR-Aromatase"": 0.003948329482227564, ""NR-Aromatase_drugbank_approved_percentile"": 26.678383128295255, ""NR-ER"": 0.0971192866563797, ""NR-ER-LBD"": 0.014295431785285473, ""NR-ER-LBD_drugbank_approved_percentile"": 45.76449912126538, ""NR-ER_drugbank_approved_percentile"": 55.289982425307564, ""NR-PPAR-gamma"": 0.0028238806407898664, ""NR-PPAR-gamma_drugbank_approved_percentile"": 35.289982425307564, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.34986644983291626, ""PAMPA_NCATS_drugbank_approved_percentile"": 28.049209138840073, ""PPBR_AZ"": 37.45366668701172, ""PPBR_AZ_drugbank_approved_percentile"": 18.980667838312833, ""Pgp_Broccatelli"": 0.0018612841377034783, ""Pgp_Broccatelli_drugbank_approved_percentile"": 18.910369068541304, ""QED"": 0.6236130608942375, ""QED_drugbank_approved_percentile"": 63.40949033391916, ""SR-ARE"": 0.055549878627061844, ""SR-ARE_drugbank_approved_percentile"": 30.017574692442885, ""SR-ATAD5"": 0.008750583976507187, ""SR-ATAD5_drugbank_approved_percentile"": 47.94376098418278, ""SR-HSE"": 0.009750849567353725, ""SR-HSE_drugbank_approved_percentile"": 40.84358523725835, ""SR-MMP"": 0.017083298414945602, ""SR-MMP_drugbank_approved_percentile"": 40.91388400702988, ""SR-p53"": 0.016763539984822273, ""SR-p53_drugbank_approved_percentile"": 38.48857644991213, ""Skin_Reaction"": 0.3770906329154968, ""Skin_Reaction_drugbank_approved_percentile"": 30.966608084358526, ""Solubility_AqSolDB"": -0.9052726626396179, ""Solubility_AqSolDB_drugbank_approved_percentile"": 84.67486818980669, ""VDss_Lombardo"": -1.856689691543579, ""VDss_Lombardo_drugbank_approved_percentile"": 18.73462214411248, ""hERG"": 0.024238096550107002, ""hERG_drugbank_approved_percentile"": 15.008787346221443, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 0.7455999999999996, ""logP_drugbank_approved_percentile"": 29.560632688927946, ""molecular_weight"": 152.15299999999996, ""molecular_weight_drugbank_approved_percentile"": 10.017574692442883, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 62.22, ""tpsa_drugbank_approved_percentile"": 40.03514938488577}"
GA_g1_0019,1,CC(C)Oc1ccc(C(C)C(=O)O)cc1,Ibuprofen,,CC(C)Cc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CC(C)Oc1ccc(C(C)C(=O)O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_3_6_to_8"", ""parent_ids"": [""Ibuprofen""], ""parent_smiles"": [""CC(C)Cc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.8269807288733192,2.2109738820309683,0.9050872534409993,high_DILI,False,0.8803962828770304,True,208.25699999999998,2.6619,46.53,1,2,4,1,"{""AMES"": 0.012651847675442696, ""AMES_drugbank_approved_percentile"": 3.3391915641476277, ""BBB_Martins"": 0.4596506953239441, ""BBB_Martins_drugbank_approved_percentile"": 29.947275922671356, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9189338684082031, ""Bioavailability_Ma_drugbank_approved_percentile"": 85.62390158172232, ""CYP1A2_Veith"": 0.042764030396938324, ""CYP1A2_Veith_drugbank_approved_percentile"": 45.026362038664324, ""CYP2C19_Veith"": 0.08478198945522308, ""CYP2C19_Veith_drugbank_approved_percentile"": 49.10369068541301, ""CYP2C9_Substrate_CarbonMangels"": 0.4661889672279358, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 97.5395430579965, ""CYP2C9_Veith"": 0.10045973211526871, ""CYP2C9_Veith_drugbank_approved_percentile"": 65.83479789103691, ""CYP2D6_Substrate_CarbonMangels"": 0.09781855344772339, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 47.1353251318102, ""CYP2D6_Veith"": 0.019453827291727066, ""CYP2D6_Veith_drugbank_approved_percentile"": 34.481546572934974, ""CYP3A4_Substrate_CarbonMangels"": 0.3451133072376251, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 41.44112478031635, ""CYP3A4_Veith"": 0.006904012057930231, ""CYP3A4_Veith_drugbank_approved_percentile"": 31.739894551845346, ""Caco2_Wang"": -4.570767402648926, ""Caco2_Wang_drugbank_approved_percentile"": 76.30931458699473, ""Carcinogens_Lagunin"": 0.27865689992904663, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 74.02460456942003, ""Clearance_Hepatocyte_AZ"": 20.914459228515625, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 38.55887521968366, ""Clearance_Microsome_AZ"": -7.532423496246338, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 16.55536028119508, ""ClinTox"": 0.05853397771716118, ""ClinTox_drugbank_approved_percentile"": 35.782073813708266, ""DILI"": 0.5670300126075745, ""DILI_drugbank_approved_percentile"": 58.48857644991213, ""HIA_Hou"": 0.9867795705795288, ""HIA_Hou_drugbank_approved_percentile"": 37.961335676625666, ""Half_Life_Obach"": -11.012929916381836, ""Half_Life_Obach_drugbank_approved_percentile"": 7.275922671353252, ""HydrationFreeEnergy_FreeSolv"": -8.62150764465332, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 79.26186291739896, ""LD50_Zhu"": 2.3904213905334473, ""LD50_Zhu_drugbank_approved_percentile"": 46.22144112478032, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.17010247707366943, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 33.286467486818985, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.01696045510470867, ""NR-AR-LBD"": 0.004219026304781437, ""NR-AR-LBD_drugbank_approved_percentile"": 24.147627416520212, ""NR-AR_drugbank_approved_percentile"": 35.04393673110721, ""NR-AhR"": 0.009751984849572182, ""NR-AhR_drugbank_approved_percentile"": 38.91036906854131, ""NR-Aromatase"": 0.01269154530018568, ""NR-Aromatase_drugbank_approved_percentile"": 43.690685413005276, ""NR-ER"": 0.09916912019252777, ""NR-ER-LBD"": 0.03499975800514221, ""NR-ER-LBD_drugbank_approved_percentile"": 67.17047451669596, ""NR-ER_drugbank_approved_percentile"": 56.379613356766264, ""NR-PPAR-gamma"": 0.09370840340852737, ""NR-PPAR-gamma_drugbank_approved_percentile"": 87.20562390158173, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.5929069519042969, ""PAMPA_NCATS_drugbank_approved_percentile"": 37.82073813708261, ""PPBR_AZ"": 72.39653015136719, ""PPBR_AZ_drugbank_approved_percentile"": 48.40070298769772, ""Pgp_Broccatelli"": 0.039330579340457916, ""Pgp_Broccatelli_drugbank_approved_percentile"": 43.58523725834798, ""QED"": 0.8269807288733192, ""QED_drugbank_approved_percentile"": 92.47803163444641, ""SR-ARE"": 0.06959845125675201, ""SR-ARE_drugbank_approved_percentile"": 34.44639718804921, ""SR-ATAD5"": 0.004507864825427532, ""SR-ATAD5_drugbank_approved_percentile"": 36.977152899824254, ""SR-HSE"": 0.013899123296141624, ""SR-HSE_drugbank_approved_percentile"": 47.557117750439375, ""SR-MMP"": 0.053200166672468185, ""SR-MMP_drugbank_approved_percentile"": 55.64147627416521, ""SR-p53"": 0.014140734449028969, ""SR-p53_drugbank_approved_percentile"": 35.36028119507909, ""Skin_Reaction"": 0.34796786308288574, ""Skin_Reaction_drugbank_approved_percentile"": 26.92442882249561, ""Solubility_AqSolDB"": -2.071943521499634, ""Solubility_AqSolDB_drugbank_approved_percentile"": 70.05272407732865, ""VDss_Lombardo"": -1.6947227716445923, ""VDss_Lombardo_drugbank_approved_percentile"": 19.929701230228474, ""hERG"": 0.07588314265012741, ""hERG_drugbank_approved_percentile"": 28.64674868189807, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.6619, ""logP_drugbank_approved_percentile"": 55.782073813708266, ""molecular_weight"": 208.25699999999998, ""molecular_weight_drugbank_approved_percentile"": 18.910369068541304, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 46.53, ""tpsa_drugbank_approved_percentile"": 28.26010544815466}"
GA_g1_0020,1,OCc1ccccc1O,Salicylic acid,,O=C(O)c1ccccc1O,mutation,"{""child_canonical_smiles"": ""OCc1ccccc1O"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_8_at_0"", ""parent_ids"": [""Salicylic acid""], ""parent_smiles"": [""O=C(O)c1ccccc1O""]}",evaluated,0.5831595163788862,1.726034776456327,0.894083010636408,high_Skin_Reaction,False,0.8279596012017628,True,124.13899999999997,0.8844999999999998,40.46,2,2,1,1,"{""AMES"": 0.10622692108154297, ""AMES_drugbank_approved_percentile"": 28.787346221441126, ""BBB_Martins"": 0.6967160701751709, ""BBB_Martins_drugbank_approved_percentile"": 47.873462214411255, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8330000638961792, ""Bioavailability_Ma_drugbank_approved_percentile"": 58.699472759226715, ""CYP1A2_Veith"": 0.20080161094665527, ""CYP1A2_Veith_drugbank_approved_percentile"": 65.83479789103691, ""CYP2C19_Veith"": 0.060148417949676514, ""CYP2C19_Veith_drugbank_approved_percentile"": 43.057996485061516, ""CYP2C9_Substrate_CarbonMangels"": 0.13259407877922058, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 50.54481546572936, ""CYP2C9_Veith"": 0.020114542916417122, ""CYP2C9_Veith_drugbank_approved_percentile"": 41.44112478031635, ""CYP2D6_Substrate_CarbonMangels"": 0.09854695200920105, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 47.381370826010546, ""CYP2D6_Veith"": 0.09613489359617233, ""CYP2D6_Veith_drugbank_approved_percentile"": 59.75395430579965, ""CYP3A4_Substrate_CarbonMangels"": 0.1834886074066162, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 25.06151142355009, ""CYP3A4_Veith"": 0.003953917883336544, ""CYP3A4_Veith_drugbank_approved_percentile"": 27.592267135325134, ""Caco2_Wang"": -4.3947553634643555, ""Caco2_Wang_drugbank_approved_percentile"": 87.90861159929702, ""Carcinogens_Lagunin"": 0.17125815153121948, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 52.056239015817226, ""Clearance_Hepatocyte_AZ"": 74.57328033447266, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 77.15289982425308, ""Clearance_Microsome_AZ"": 21.445077896118164, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 45.97539543057997, ""ClinTox"": 0.053102802485227585, ""ClinTox_drugbank_approved_percentile"": 33.427065026362044, ""DILI"": 0.134147047996521, ""DILI_drugbank_approved_percentile"": 24.49912126537786, ""HIA_Hou"": 0.9992784261703491, ""HIA_Hou_drugbank_approved_percentile"": 58.80492091388401, ""Half_Life_Obach"": -11.700929641723633, ""Half_Life_Obach_drugbank_approved_percentile"": 6.4323374340949035, ""HydrationFreeEnergy_FreeSolv"": -9.171696662902832, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 75.71177504393674, ""LD50_Zhu"": 2.321385622024536, ""LD50_Zhu_drugbank_approved_percentile"": 42.108963093145874, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.1057757139205933, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 47.1353251318102, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.011021112091839314, ""NR-AR-LBD"": 0.00756703969091177, ""NR-AR-LBD_drugbank_approved_percentile"": 39.54305799648507, ""NR-AR_drugbank_approved_percentile"": 20.667838312829527, ""NR-AhR"": 0.050582438707351685, ""NR-AhR_drugbank_approved_percentile"": 62.7768014059754, ""NR-Aromatase"": 0.01302029937505722, ""NR-Aromatase_drugbank_approved_percentile"": 44.11247803163445, ""NR-ER"": 0.1135263666510582, ""NR-ER-LBD"": 0.05424410104751587, ""NR-ER-LBD_drugbank_approved_percentile"": 77.01230228471002, ""NR-ER_drugbank_approved_percentile"": 63.057996485061516, ""NR-PPAR-gamma"": 0.013204321265220642, ""NR-PPAR-gamma_drugbank_approved_percentile"": 62.35500878734623, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.6895973682403564, ""PAMPA_NCATS_drugbank_approved_percentile"": 43.30404217926187, ""PPBR_AZ"": 42.56856155395508, ""PPBR_AZ_drugbank_approved_percentile"": 22.39015817223199, ""Pgp_Broccatelli"": 0.007064315490424633, ""Pgp_Broccatelli_drugbank_approved_percentile"": 30.228471001757473, ""QED"": 0.5831595163788862, ""QED_drugbank_approved_percentile"": 58.066783831282955, ""SR-ARE"": 0.19364522397518158, ""SR-ARE_drugbank_approved_percentile"": 60.77328646748683, ""SR-ATAD5"": 0.006987641099840403, ""SR-ATAD5_drugbank_approved_percentile"": 43.90158172231986, ""SR-HSE"": 0.04749111831188202, ""SR-HSE_drugbank_approved_percentile"": 71.38840070298771, ""SR-MMP"": 0.14144571125507355, ""SR-MMP_drugbank_approved_percentile"": 68.89279437609842, ""SR-p53"": 0.024343440309166908, ""SR-p53_drugbank_approved_percentile"": 45.76449912126538, ""Skin_Reaction"": 0.7724966406822205, ""Skin_Reaction_drugbank_approved_percentile"": 82.03866432337435, ""Solubility_AqSolDB"": -0.4460732340812683, ""Solubility_AqSolDB_drugbank_approved_percentile"": 90.33391915641477, ""VDss_Lombardo"": -0.9613103866577148, ""VDss_Lombardo_drugbank_approved_percentile"": 26.01054481546573, ""hERG"": 0.07910649478435516, ""hERG_drugbank_approved_percentile"": 29.033391915641477, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 0.8844999999999998, ""logP_drugbank_approved_percentile"": 30.755711775043938, ""molecular_weight"": 124.13899999999997, ""molecular_weight_drugbank_approved_percentile"": 5.553602811950792, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 40.46, ""tpsa_drugbank_approved_percentile"": 23.02284710017575}"
GA_g1_0021,1,CC(C)Cc1ccc(C(N)C(=O)O)cc1,Ibuprofen,,CC(C)Cc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CC(C)Cc1ccc(C(N)C(=O)O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_9_6_to_7"", ""parent_ids"": [""Ibuprofen""], ""parent_smiles"": [""CC(C)Cc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.7929848215477844,2.303480035877122,0.8828374473895464,,False,0.8593152779378775,True,207.27299999999997,1.9695000000000003,63.32000000000001,2,2,4,1,"{""AMES"": 0.040118150413036346, ""AMES_drugbank_approved_percentile"": 10.720562390158173, ""BBB_Martins"": 0.5079163908958435, ""BBB_Martins_drugbank_approved_percentile"": 33.46221441124781, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8631032705307007, ""Bioavailability_Ma_drugbank_approved_percentile"": 66.71353251318102, ""CYP1A2_Veith"": 0.09805411100387573, ""CYP1A2_Veith_drugbank_approved_percentile"": 55.32513181019333, ""CYP2C19_Veith"": 0.14986059069633484, ""CYP2C19_Veith_drugbank_approved_percentile"": 59.43760984182777, ""CYP2C9_Substrate_CarbonMangels"": 0.3121662735939026, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 88.6115992970123, ""CYP2C9_Veith"": 0.12401549518108368, ""CYP2C9_Veith_drugbank_approved_percentile"": 68.75219683655537, ""CYP2D6_Substrate_CarbonMangels"": 0.19003069400787354, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 66.60808435852373, ""CYP2D6_Veith"": 0.12808513641357422, ""CYP2D6_Veith_drugbank_approved_percentile"": 64.60456942003516, ""CYP3A4_Substrate_CarbonMangels"": 0.3821316361427307, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 44.42882249560633, ""CYP3A4_Veith"": 0.03845533728599548, ""CYP3A4_Veith_drugbank_approved_percentile"": 46.783831282952555, ""Caco2_Wang"": -5.356759548187256, ""Caco2_Wang_drugbank_approved_percentile"": 28.189806678383132, ""Carcinogens_Lagunin"": 0.2949289083480835, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 76.27416520210897, ""Clearance_Hepatocyte_AZ"": 20.29395866394043, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 37.82073813708261, ""Clearance_Microsome_AZ"": 1.2838894128799438, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 25.553602811950793, ""ClinTox"": 0.12415667623281479, ""ClinTox_drugbank_approved_percentile"": 56.80140597539543, ""DILI"": 0.33289918303489685, ""DILI_drugbank_approved_percentile"": 45.58875219683656, ""HIA_Hou"": 0.9568631052970886, ""HIA_Hou_drugbank_approved_percentile"": 31.45869947275923, ""Half_Life_Obach"": -13.62134075164795, ""Half_Life_Obach_drugbank_approved_percentile"": 4.815465729349737, ""HydrationFreeEnergy_FreeSolv"": -12.41089153289795, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 51.739894551845346, ""LD50_Zhu"": 2.224616527557373, ""LD50_Zhu_drugbank_approved_percentile"": 36.44991212653779, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.10810341686010361, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 32.4780316344464, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.03370343893766403, ""NR-AR-LBD"": 0.010264234617352486, ""NR-AR-LBD_drugbank_approved_percentile"": 48.08435852372584, ""NR-AR_drugbank_approved_percentile"": 61.6871704745167, ""NR-AhR"": 0.020579542964696884, ""NR-AhR_drugbank_approved_percentile"": 49.45518453427066, ""NR-Aromatase"": 0.025218795984983444, ""NR-Aromatase_drugbank_approved_percentile"": 53.39191564147628, ""NR-ER"": 0.12341980636119843, ""NR-ER-LBD"": 0.04747690632939339, ""NR-ER-LBD_drugbank_approved_percentile"": 74.02460456942003, ""NR-ER_drugbank_approved_percentile"": 67.17047451669596, ""NR-PPAR-gamma"": 0.05593270808458328, ""NR-PPAR-gamma_drugbank_approved_percentile"": 81.65202108963094, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.5882517099380493, ""PAMPA_NCATS_drugbank_approved_percentile"": 37.71528998242531, ""PPBR_AZ"": 66.38274383544922, ""PPBR_AZ_drugbank_approved_percentile"": 42.425307557117755, ""Pgp_Broccatelli"": 0.06449445337057114, ""Pgp_Broccatelli_drugbank_approved_percentile"": 48.36555360281196, ""QED"": 0.7929848215477844, ""QED_drugbank_approved_percentile"": 88.01405975395431, ""SR-ARE"": 0.10008656978607178, ""SR-ARE_drugbank_approved_percentile"": 44.32337434094904, ""SR-ATAD5"": 0.00622891029343009, ""SR-ATAD5_drugbank_approved_percentile"": 41.968365553602816, ""SR-HSE"": 0.01906595565378666, ""SR-HSE_drugbank_approved_percentile"": 53.919156414762746, ""SR-MMP"": 0.05569096654653549, ""SR-MMP_drugbank_approved_percentile"": 56.098418277680146, ""SR-p53"": 0.01758025959134102, ""SR-p53_drugbank_approved_percentile"": 39.29701230228471, ""Skin_Reaction"": 0.4251174330711365, ""Skin_Reaction_drugbank_approved_percentile"": 37.53954305799649, ""Solubility_AqSolDB"": -2.1096343994140625, ""Solubility_AqSolDB_drugbank_approved_percentile"": 69.10369068541301, ""VDss_Lombardo"": -2.125652313232422, ""VDss_Lombardo_drugbank_approved_percentile"": 16.30931458699473, ""hERG"": 0.23617343604564667, ""hERG_drugbank_approved_percentile"": 45.48330404217926, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 1.9695000000000003, ""logP_drugbank_approved_percentile"": 44.11247803163445, ""molecular_weight"": 207.27299999999997, ""molecular_weight_drugbank_approved_percentile"": 18.875219683655537, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 63.32000000000001, ""tpsa_drugbank_approved_percentile"": 41.07205623901582}"
GA_g1_0022,1,Fc1cnc2ccccc2c1,Quinoline,,c1ccc2ncccc2c1,mutation,"{""child_canonical_smiles"": ""Fc1cnc2ccccc2c1"", ""operation"": ""mutation"", ""operator_detail"": ""add_9_to_atom_6"", ""parent_ids"": [""Quinoline""], ""parent_smiles"": [""c1ccc2ncccc2c1""]}",evaluated,0.5570772518908732,1.663283028604921,0.8754099084547272,high_CYP1A2_Veith;high_DILI;high_Skin_Reaction,False,0.8064459098716533,False,147.15199999999996,2.3739,12.89,0,1,0,2,"{""AMES"": 0.2762981355190277, ""AMES_drugbank_approved_percentile"": 57.71528998242531, ""BBB_Martins"": 0.991054892539978, ""BBB_Martins_drugbank_approved_percentile"": 96.97715289982426, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9593085050582886, ""Bioavailability_Ma_drugbank_approved_percentile"": 98.06678383128296, ""CYP1A2_Veith"": 0.9627682566642761, ""CYP1A2_Veith_drugbank_approved_percentile"": 97.71528998242532, ""CYP2C19_Veith"": 0.2731344997882843, ""CYP2C19_Veith_drugbank_approved_percentile"": 72.091388400703, ""CYP2C9_Substrate_CarbonMangels"": 0.19914452731609344, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 69.49033391915643, ""CYP2C9_Veith"": 0.01612665504217148, ""CYP2C9_Veith_drugbank_approved_percentile"": 38.10193321616872, ""CYP2D6_Substrate_CarbonMangels"": 0.20370659232139587, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 68.33040421792619, ""CYP2D6_Veith"": 0.029132183641195297, ""CYP2D6_Veith_drugbank_approved_percentile"": 40.878734622144115, ""CYP3A4_Substrate_CarbonMangels"": 0.26806408166885376, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 34.833040421792624, ""CYP3A4_Veith"": 0.010738791897892952, ""CYP3A4_Veith_drugbank_approved_percentile"": 35.04393673110721, ""Caco2_Wang"": -4.123723030090332, ""Caco2_Wang_drugbank_approved_percentile"": 96.59050966608085, ""Carcinogens_Lagunin"": 0.13627760112285614, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 42.07381370826011, ""Clearance_Hepatocyte_AZ"": 101.52806091308594, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 88.78734622144113, ""Clearance_Microsome_AZ"": 52.962242126464844, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 70.75571177504395, ""ClinTox"": 0.03541463613510132, ""ClinTox_drugbank_approved_percentile"": 23.374340949033392, ""DILI"": 0.5733598470687866, ""DILI_drugbank_approved_percentile"": 58.875219683655544, ""HIA_Hou"": 0.9999988675117493, ""HIA_Hou_drugbank_approved_percentile"": 97.29349736379615, ""Half_Life_Obach"": 17.708026885986328, ""Half_Life_Obach_drugbank_approved_percentile"": 54.20035149384886, ""HydrationFreeEnergy_FreeSolv"": -3.3540828227996826, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 95.99297012302286, ""LD50_Zhu"": 2.251793384552002, ""LD50_Zhu_drugbank_approved_percentile"": 37.961335676625666, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 2.384605646133423, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 68.54130052724078, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.015848517417907715, ""NR-AR-LBD"": 0.0024959903676062822, ""NR-AR-LBD_drugbank_approved_percentile"": 15.079086115992972, ""NR-AR_drugbank_approved_percentile"": 32.337434094903344, ""NR-AhR"": 0.11967073380947113, ""NR-AhR_drugbank_approved_percentile"": 73.56766256590511, ""NR-Aromatase"": 0.009042254649102688, ""NR-Aromatase_drugbank_approved_percentile"": 38.45342706502637, ""NR-ER"": 0.07758913189172745, ""NR-ER-LBD"": 0.004340257961302996, ""NR-ER-LBD_drugbank_approved_percentile"": 15.887521968365554, ""NR-ER_drugbank_approved_percentile"": 43.90158172231986, ""NR-PPAR-gamma"": 0.0025926842354238033, ""NR-PPAR-gamma_drugbank_approved_percentile"": 33.602811950790866, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9857193827629089, ""PAMPA_NCATS_drugbank_approved_percentile"": 95.60632688927944, ""PPBR_AZ"": 67.14108276367188, ""PPBR_AZ_drugbank_approved_percentile"": 43.16344463971881, ""Pgp_Broccatelli"": 0.004372754134237766, ""Pgp_Broccatelli_drugbank_approved_percentile"": 25.97539543057997, ""QED"": 0.5570772518908732, ""QED_drugbank_approved_percentile"": 54.516695957820744, ""SR-ARE"": 0.026285286992788315, ""SR-ARE_drugbank_approved_percentile"": 14.165202108963094, ""SR-ATAD5"": 0.010213798843324184, ""SR-ATAD5_drugbank_approved_percentile"": 51.52899824253076, ""SR-HSE"": 0.012941235676407814, ""SR-HSE_drugbank_approved_percentile"": 45.97539543057997, ""SR-MMP"": 0.007765875197947025, ""SR-MMP_drugbank_approved_percentile"": 33.25131810193322, ""SR-p53"": 0.0037767000030726194, ""SR-p53_drugbank_approved_percentile"": 16.766256590509666, ""Skin_Reaction"": 0.6175569891929626, ""Skin_Reaction_drugbank_approved_percentile"": 62.91739894551846, ""Solubility_AqSolDB"": -2.3585667610168457, ""Solubility_AqSolDB_drugbank_approved_percentile"": 64.60456942003516, ""VDss_Lombardo"": 2.023991823196411, ""VDss_Lombardo_drugbank_approved_percentile"": 55.57117750439368, ""hERG"": 0.08121640980243683, ""hERG_drugbank_approved_percentile"": 29.349736379613358, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 2.3739, ""logP_drugbank_approved_percentile"": 50.12302284710018, ""molecular_weight"": 147.15199999999996, ""molecular_weight_drugbank_approved_percentile"": 8.998242530755713, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 12.89, ""tpsa_drugbank_approved_percentile"": 7.557117750439368}"
GA_g1_0023,1,CCCNCCC,,N-Propylbenzamide;Coumarin,CCCNC(=O)c1ccccc1;O=c1ccc2ccccc2o1,crossover,"{""child_canonical_smiles"": ""CCCNCCC"", ""operation"": ""crossover"", ""operator_detail"": {""operator"": ""brics_crossover"", ""parent_fragment_counts"": [4, 1], ""selected_fragments"": [""[4*]CCC"", ""O=c1ccc2ccccc2o1"", ""[5*]N[5*]""]}, ""parent_ids"": [""N-Propylbenzamide"", ""Coumarin""], ""parent_smiles"": [""CCCNC(=O)c1ccccc1"", ""O=c1ccc2ccccc2o1""]}",evaluated,0.5276462374247944,1.71197419381153,0.9325298779327164,high_Skin_Reaction,False,0.8151062768200451,False,101.193,1.396,12.03,1,1,4,0,"{""AMES"": 0.12509013712406158, ""AMES_drugbank_approved_percentile"": 33.11072056239016, ""BBB_Martins"": 0.9413902163505554, ""BBB_Martins_drugbank_approved_percentile"": 76.09841827768015, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8892842531204224, ""Bioavailability_Ma_drugbank_approved_percentile"": 74.90333919156416, ""CYP1A2_Veith"": 0.03413666412234306, ""CYP1A2_Veith_drugbank_approved_percentile"": 42.56590509666081, ""CYP2C19_Veith"": 0.007442249450832605, ""CYP2C19_Veith_drugbank_approved_percentile"": 12.196836555360282, ""CYP2C9_Substrate_CarbonMangels"": 0.06271357089281082, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 25.90509666080844, ""CYP2C9_Veith"": 0.0007301460136659443, ""CYP2C9_Veith_drugbank_approved_percentile"": 6.39718804920914, ""CYP2D6_Substrate_CarbonMangels"": 0.45467567443847656, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 85.13181019332163, ""CYP2D6_Veith"": 0.039307884871959686, ""CYP2D6_Veith_drugbank_approved_percentile"": 45.51845342706503, ""CYP3A4_Substrate_CarbonMangels"": 0.11950278282165527, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 18.242530755711776, ""CYP3A4_Veith"": 0.00030322701786644757, ""CYP3A4_Veith_drugbank_approved_percentile"": 10.158172231985942, ""Caco2_Wang"": -4.07993221282959, ""Caco2_Wang_drugbank_approved_percentile"": 97.25834797891038, ""Carcinogens_Lagunin"": 0.3896792531013489, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 86.88927943760984, ""Clearance_Hepatocyte_AZ"": 15.155718803405762, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 31.493848857644995, ""Clearance_Microsome_AZ"": -35.51715850830078, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 2.0386643233743413, ""ClinTox"": 0.027685493230819702, ""ClinTox_drugbank_approved_percentile"": 17.539543057996486, ""DILI"": 0.027260389178991318, ""DILI_drugbank_approved_percentile"": 6.151142355008788, ""HIA_Hou"": 0.9985550045967102, ""HIA_Hou_drugbank_approved_percentile"": 53.18101933216169, ""Half_Life_Obach"": 25.934789657592773, ""Half_Life_Obach_drugbank_approved_percentile"": 65.20210896309315, ""HydrationFreeEnergy_FreeSolv"": -4.381945610046387, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 94.51669595782074, ""LD50_Zhu"": 2.7521486282348633, ""LD50_Zhu_drugbank_approved_percentile"": 69.10369068541301, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.8227359652519226, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 19.578207381370827, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.009023753926157951, ""NR-AR-LBD"": 0.0020989105105400085, ""NR-AR-LBD_drugbank_approved_percentile"": 12.161687170474519, ""NR-AR_drugbank_approved_percentile"": 15.887521968365554, ""NR-AhR"": 0.0025391625240445137, ""NR-AhR_drugbank_approved_percentile"": 17.082601054481547, ""NR-Aromatase"": 0.001047639176249504, ""NR-Aromatase_drugbank_approved_percentile"": 11.31810193321617, ""NR-ER"": 0.028958579525351524, ""NR-ER-LBD"": 0.001881504780612886, ""NR-ER-LBD_drugbank_approved_percentile"": 5.518453427065027, ""NR-ER_drugbank_approved_percentile"": 5.6942003514938495, ""NR-PPAR-gamma"": 0.0003456322883721441, ""NR-PPAR-gamma_drugbank_approved_percentile"": 10.123022847100177, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.8969346880912781, ""PAMPA_NCATS_drugbank_approved_percentile"": 64.81546572934974, ""PPBR_AZ"": 5.055920600891113, ""PPBR_AZ_drugbank_approved_percentile"": 3.655536028119508, ""Pgp_Broccatelli"": 0.0012430197093635798, ""Pgp_Broccatelli_drugbank_approved_percentile"": 15.922671353251319, ""QED"": 0.5276462374247944, ""QED_drugbank_approved_percentile"": 50.017574692442885, ""SR-ARE"": 0.011314005590975285, ""SR-ARE_drugbank_approved_percentile"": 4.323374340949034, ""SR-ATAD5"": 0.00026294440613128245, ""SR-ATAD5_drugbank_approved_percentile"": 5.30755711775044, ""SR-HSE"": 0.002864227397367358, ""SR-HSE_drugbank_approved_percentile"": 18.875219683655537, ""SR-MMP"": 0.001067475532181561, ""SR-MMP_drugbank_approved_percentile"": 13.321616871704746, ""SR-p53"": 0.0007693237857893109, ""SR-p53_drugbank_approved_percentile"": 4.639718804920914, ""Skin_Reaction"": 0.8029974699020386, ""Skin_Reaction_drugbank_approved_percentile"": 85.27240773286468, ""Solubility_AqSolDB"": -0.11253295093774796, ""Solubility_AqSolDB_drugbank_approved_percentile"": 93.00527240773287, ""VDss_Lombardo"": 4.486569404602051, ""VDss_Lombardo_drugbank_approved_percentile"": 71.84534270650265, ""hERG"": 0.088418148458004, ""hERG_drugbank_approved_percentile"": 30.017574692442885, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 1.396, ""logP_drugbank_approved_percentile"": 36.62565905096661, ""molecular_weight"": 101.193, ""molecular_weight_drugbank_approved_percentile"": 3.9718804920913886, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 12.03, ""tpsa_drugbank_approved_percentile"": 6.39718804920914}"
GA_g1_0024,1,O=C(NCCCO)c1ccccc1,N-Propylbenzamide,,CCCNC(=O)c1ccccc1,mutation,"{""child_canonical_smiles"": ""O=C(NCCCO)c1ccccc1"", ""operation"": ""mutation"", ""operator_detail"": ""add_8_to_atom_0"", ""parent_ids"": [""N-Propylbenzamide""], ""parent_smiles"": [""CCCNC(=O)c1ccccc1""]}",evaluated,0.6715127575686525,1.3827096044786789,0.9238714421581891,high_Skin_Reaction,False,0.8729895160167184,True,179.21900000000002,0.7988000000000001,49.33,2,2,4,1,"{""AMES"": 0.134439155459404, ""AMES_drugbank_approved_percentile"": 34.93848857644991, ""BBB_Martins"": 0.966413676738739, ""BBB_Martins_drugbank_approved_percentile"": 83.90158172231986, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.9408052563667297, ""Bioavailability_Ma_drugbank_approved_percentile"": 93.28646748681899, ""CYP1A2_Veith"": 0.17891165614128113, ""CYP1A2_Veith_drugbank_approved_percentile"": 63.72583479789104, ""CYP2C19_Veith"": 0.06984930485486984, ""CYP2C19_Veith_drugbank_approved_percentile"": 45.97539543057997, ""CYP2C9_Substrate_CarbonMangels"": 0.31881287693977356, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 89.3145869947276, ""CYP2C9_Veith"": 0.01463338453322649, ""CYP2C9_Veith_drugbank_approved_percentile"": 37.01230228471002, ""CYP2D6_Substrate_CarbonMangels"": 0.18013058602809906, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 65.23725834797892, ""CYP2D6_Veith"": 0.010354259982705116, ""CYP2D6_Veith_drugbank_approved_percentile"": 25.4481546572935, ""CYP3A4_Substrate_CarbonMangels"": 0.31331995129585266, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 38.80492091388401, ""CYP3A4_Veith"": 0.0017031151801347733, ""CYP3A4_Veith_drugbank_approved_percentile"": 21.54657293497364, ""Caco2_Wang"": -4.472015857696533, ""Caco2_Wang_drugbank_approved_percentile"": 83.65553602811951, ""Carcinogens_Lagunin"": 0.2556365132331848, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 69.84182776801407, ""Clearance_Hepatocyte_AZ"": 44.452545166015625, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 60.07029876977153, ""Clearance_Microsome_AZ"": -8.506196975708008, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 15.992970123022848, ""ClinTox"": 0.05537116527557373, ""ClinTox_drugbank_approved_percentile"": 34.376098418277685, ""DILI"": 0.4364904761314392, ""DILI_drugbank_approved_percentile"": 52.02108963093146, ""HIA_Hou"": 0.9998181462287903, ""HIA_Hou_drugbank_approved_percentile"": 69.87697715289983, ""Half_Life_Obach"": 4.035609245300293, ""Half_Life_Obach_drugbank_approved_percentile"": 29.279437609841832, ""HydrationFreeEnergy_FreeSolv"": -10.925254821777344, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 63.514938488576455, ""LD50_Zhu"": 1.925421118736267, ""LD50_Zhu_drugbank_approved_percentile"": 20.210896309314588, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.207763671875, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 33.5676625659051, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.011149694211781025, ""NR-AR-LBD"": 0.00419636070728302, ""NR-AR-LBD_drugbank_approved_percentile"": 24.04217926186292, ""NR-AR_drugbank_approved_percentile"": 21.01933216168717, ""NR-AhR"": 0.014265906997025013, ""NR-AhR_drugbank_approved_percentile"": 44.99121265377856, ""NR-Aromatase"": 0.0029012581799179316, ""NR-Aromatase_drugbank_approved_percentile"": 22.81195079086116, ""NR-ER"": 0.05794186517596245, ""NR-ER-LBD"": 0.00326724024489522, ""NR-ER-LBD_drugbank_approved_percentile"": 11.107205623901583, ""NR-ER_drugbank_approved_percentile"": 28.681898066783834, ""NR-PPAR-gamma"": 0.004814414773136377, ""NR-PPAR-gamma_drugbank_approved_percentile"": 44.88576449912127, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.925745964050293, ""PAMPA_NCATS_drugbank_approved_percentile"": 71.31810193321617, ""PPBR_AZ"": 36.40782928466797, ""PPBR_AZ_drugbank_approved_percentile"": 18.383128295254835, ""Pgp_Broccatelli"": 0.00532692763954401, ""Pgp_Broccatelli_drugbank_approved_percentile"": 27.451669595782075, ""QED"": 0.6715127575686525, ""QED_drugbank_approved_percentile"": 70.33391915641477, ""SR-ARE"": 0.020003657788038254, ""SR-ARE_drugbank_approved_percentile"": 9.84182776801406, ""SR-ATAD5"": 0.003475277218967676, ""SR-ATAD5_drugbank_approved_percentile"": 32.337434094903344, ""SR-HSE"": 0.006181876640766859, ""SR-HSE_drugbank_approved_percentile"": 31.493848857644995, ""SR-MMP"": 0.0031145804096013308, ""SR-MMP_drugbank_approved_percentile"": 23.19859402460457, ""SR-p53"": 0.0035356623120605946, ""SR-p53_drugbank_approved_percentile"": 15.992970123022848, ""Skin_Reaction"": 0.5634762048721313, ""Skin_Reaction_drugbank_approved_percentile"": 55.606326889279444, ""Solubility_AqSolDB"": -0.7746817469596863, ""Solubility_AqSolDB_drugbank_approved_percentile"": 86.5377855887522, ""VDss_Lombardo"": -0.4094814360141754, ""VDss_Lombardo_drugbank_approved_percentile"": 31.845342706502638, ""hERG"": 0.060800470411777496, ""hERG_drugbank_approved_percentile"": 26.432337434094904, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 0.7988000000000001, ""logP_drugbank_approved_percentile"": 29.841827768014063, ""molecular_weight"": 179.21900000000002, ""molecular_weight_drugbank_approved_percentile"": 14.059753954305801, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 49.33, ""tpsa_drugbank_approved_percentile"": 30.087873462214414}"
GA_g2_0025,2,O=CNc1ccccc1,Acetanilide,,CC(=O)Nc1ccccc1,mutation,"{""child_canonical_smiles"": ""O=CNc1ccccc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_6_at_0"", ""parent_ids"": [""Acetanilide""], ""parent_smiles"": [""CC(=O)Nc1ccccc1""]}",evaluated,0.5860752448837414,1.6837285989415331,0.8691612686616955,high_CYP1A2_Veith;high_DILI;high_Skin_Reaction,False,0.818648921036989,True,121.13899999999995,1.2549,29.1,1,1,2,1,"{""AMES"": 0.4870097041130066, ""AMES_drugbank_approved_percentile"": 77.78558875219684, ""BBB_Martins"": 0.9740476608276367, ""BBB_Martins_drugbank_approved_percentile"": 86.88927943760984, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.9426059722900391, ""Bioavailability_Ma_drugbank_approved_percentile"": 93.77855887521969, ""CYP1A2_Veith"": 0.6530336737632751, ""CYP1A2_Veith_drugbank_approved_percentile"": 85.94024604569421, ""CYP2C19_Veith"": 0.07818002998828888, ""CYP2C19_Veith_drugbank_approved_percentile"": 47.66256590509666, ""CYP2C9_Substrate_CarbonMangels"": 0.2669588029384613, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 83.09314586994728, ""CYP2C9_Veith"": 0.012372851371765137, ""CYP2C9_Veith_drugbank_approved_percentile"": 35.04393673110721, ""CYP2D6_Substrate_CarbonMangels"": 0.15608926117420197, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 61.652021089630935, ""CYP2D6_Veith"": 0.015214587561786175, ""CYP2D6_Veith_drugbank_approved_percentile"": 30.861159929701234, ""CYP3A4_Substrate_CarbonMangels"": 0.3489137887954712, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 41.61687170474517, ""CYP3A4_Veith"": 0.0017567304894328117, ""CYP3A4_Veith_drugbank_approved_percentile"": 21.757469244288227, ""Caco2_Wang"": -4.122629165649414, ""Caco2_Wang_drugbank_approved_percentile"": 96.66080843585237, ""Carcinogens_Lagunin"": 0.2774549722671509, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 73.74340949033393, ""Clearance_Hepatocyte_AZ"": 57.57487869262695, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 68.89279437609842, ""Clearance_Microsome_AZ"": 1.8973385095596313, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 26.15114235500879, ""ClinTox"": 0.07034668326377869, ""ClinTox_drugbank_approved_percentile"": 40.597539543058, ""DILI"": 0.5608231425285339, ""DILI_drugbank_approved_percentile"": 58.20738137082601, ""HIA_Hou"": 0.9999209642410278, ""HIA_Hou_drugbank_approved_percentile"": 75.99297012302286, ""Half_Life_Obach"": 8.754956245422363, ""Half_Life_Obach_drugbank_approved_percentile"": 37.68014059753955, ""HydrationFreeEnergy_FreeSolv"": -7.776607513427734, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 85.02636203866433, ""LD50_Zhu"": 2.2489142417907715, ""LD50_Zhu_drugbank_approved_percentile"": 37.82073813708261, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.0985387563705444, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 46.99472759226714, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.012692558579146862, ""NR-AR-LBD"": 0.006913910619914532, ""NR-AR-LBD_drugbank_approved_percentile"": 36.660808435852374, ""NR-AR_drugbank_approved_percentile"": 25.51845342706503, ""NR-AhR"": 0.11119703948497772, ""NR-AhR_drugbank_approved_percentile"": 72.54833040421794, ""NR-Aromatase"": 0.004581158049404621, ""NR-Aromatase_drugbank_approved_percentile"": 28.752196836555363, ""NR-ER"": 0.1139119416475296, ""NR-ER-LBD"": 0.008928807452321053, ""NR-ER-LBD_drugbank_approved_percentile"": 32.30228471001758, ""NR-ER_drugbank_approved_percentile"": 63.16344463971881, ""NR-PPAR-gamma"": 0.011200076900422573, ""NR-PPAR-gamma_drugbank_approved_percentile"": 59.75395430579965, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9476748704910278, ""PAMPA_NCATS_drugbank_approved_percentile"": 77.64499121265379, ""PPBR_AZ"": 42.218055725097656, ""PPBR_AZ_drugbank_approved_percentile"": 22.073813708260108, ""Pgp_Broccatelli"": 0.005424744449555874, ""Pgp_Broccatelli_drugbank_approved_percentile"": 27.592267135325134, ""QED"": 0.5860752448837414, ""QED_drugbank_approved_percentile"": 58.45342706502637, ""SR-ARE"": 0.07674864679574966, ""SR-ARE_drugbank_approved_percentile"": 37.36379613356767, ""SR-ATAD5"": 0.018069639801979065, ""SR-ATAD5_drugbank_approved_percentile"": 62.601054481546576, ""SR-HSE"": 0.01743355207145214, ""SR-HSE_drugbank_approved_percentile"": 52.16168717047452, ""SR-MMP"": 0.024197153747081757, ""SR-MMP_drugbank_approved_percentile"": 44.88576449912127, ""SR-p53"": 0.01507444679737091, ""SR-p53_drugbank_approved_percentile"": 36.520210896309315, ""Skin_Reaction"": 0.7715166807174683, ""Skin_Reaction_drugbank_approved_percentile"": 81.8980667838313, ""Solubility_AqSolDB"": -0.9314985275268555, ""Solubility_AqSolDB_drugbank_approved_percentile"": 84.4639718804921, ""VDss_Lombardo"": -0.24640031158924103, ""VDss_Lombardo_drugbank_approved_percentile"": 32.970123022847105, ""hERG"": 0.0687648206949234, ""hERG_drugbank_approved_percentile"": 27.697715289982426, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 1.2549, ""logP_drugbank_approved_percentile"": 34.692442882249566, ""molecular_weight"": 121.13899999999995, ""molecular_weight_drugbank_approved_percentile"": 5.2021089630931465, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 29.1, ""tpsa_drugbank_approved_percentile"": 14.253075571177506}"
GA_g2_0026,2,O=C(NCCCO)c1ccccn1,GA_g1_0024,,O=C(NCCCO)c1ccccc1,mutation,"{""child_canonical_smiles"": ""O=C(NCCCO)c1ccccn1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_12_6_to_7"", ""parent_ids"": [""GA_g1_0024""], ""parent_smiles"": [""O=C(NCCCO)c1ccccc1""]}",evaluated,0.6502319386959453,1.7693353841044601,0.9246402257165216,high_DILI,False,0.8572756589101862,True,180.20700000000002,0.19380000000000003,62.22,2,3,4,1,"{""AMES"": 0.1321733146905899, ""AMES_drugbank_approved_percentile"": 34.340949033391915, ""BBB_Martins"": 0.9588370323181152, ""BBB_Martins_drugbank_approved_percentile"": 81.01933216168717, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.9560056924819946, ""Bioavailability_Ma_drugbank_approved_percentile"": 97.29349736379615, ""CYP1A2_Veith"": 0.12341944873332977, ""CYP1A2_Veith_drugbank_approved_percentile"": 59.08611599297013, ""CYP2C19_Veith"": 0.025005469098687172, ""CYP2C19_Veith_drugbank_approved_percentile"": 28.57644991212654, ""CYP2C9_Substrate_CarbonMangels"": 0.29027268290519714, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 86.18629173989456, ""CYP2C9_Veith"": 0.0057776751928031445, ""CYP2C9_Veith_drugbank_approved_percentile"": 24.28822495606327, ""CYP2D6_Substrate_CarbonMangels"": 0.11332324892282486, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 51.14235500878735, ""CYP2D6_Veith"": 0.0031815655529499054, ""CYP2D6_Veith_drugbank_approved_percentile"": 9.701230228471003, ""CYP3A4_Substrate_CarbonMangels"": 0.25515425205230713, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 32.79437609841828, ""CYP3A4_Veith"": 0.0008199651492759585, ""CYP3A4_Veith_drugbank_approved_percentile"": 16.977152899824254, ""Caco2_Wang"": -4.526693344116211, ""Caco2_Wang_drugbank_approved_percentile"": 80.0, ""Carcinogens_Lagunin"": 0.33786100149154663, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 82.00351493848858, ""Clearance_Hepatocyte_AZ"": 44.9663200378418, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 60.281195079086125, ""Clearance_Microsome_AZ"": -6.548853874206543, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 17.504393673110723, ""ClinTox"": 0.05662381649017334, ""ClinTox_drugbank_approved_percentile"": 34.833040421792624, ""DILI"": 0.6247203350067139, ""DILI_drugbank_approved_percentile"": 61.792618629173994, ""HIA_Hou"": 0.9998292922973633, ""HIA_Hou_drugbank_approved_percentile"": 70.29876977152901, ""Half_Life_Obach"": 1.4534761905670166, ""Half_Life_Obach_drugbank_approved_percentile"": 24.780316344463973, ""HydrationFreeEnergy_FreeSolv"": -11.403955459594727, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 59.71880492091389, ""LD50_Zhu"": 1.9225410223007202, ""LD50_Zhu_drugbank_approved_percentile"": 19.964850615114237, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.06087205559015274, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 29.701230228471005, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.00662614032626152, ""NR-AR-LBD"": 0.002686280757188797, ""NR-AR-LBD_drugbank_approved_percentile"": 15.711775043936733, ""NR-AR_drugbank_approved_percentile"": 10.54481546572935, ""NR-AhR"": 0.011755971238017082, ""NR-AhR_drugbank_approved_percentile"": 42.14411247803164, ""NR-Aromatase"": 0.0013765820767730474, ""NR-Aromatase_drugbank_approved_percentile"": 14.059753954305801, ""NR-ER"": 0.0370723232626915, ""NR-ER-LBD"": 0.0013439583126455545, ""NR-ER-LBD_drugbank_approved_percentile"": 3.4446397188049214, ""NR-ER_drugbank_approved_percentile"": 10.896309314586995, ""NR-PPAR-gamma"": 0.0014726882800459862, ""NR-PPAR-gamma_drugbank_approved_percentile"": 23.690685413005273, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.882666289806366, ""PAMPA_NCATS_drugbank_approved_percentile"": 62.425307557117755, ""PPBR_AZ"": 28.54781723022461, ""PPBR_AZ_drugbank_approved_percentile"": 14.059753954305801, ""Pgp_Broccatelli"": 0.0009349914034828544, ""Pgp_Broccatelli_drugbank_approved_percentile"": 14.094903339191566, ""QED"": 0.6502319386959453, ""QED_drugbank_approved_percentile"": 66.81898066783832, ""SR-ARE"": 0.013027502223849297, ""SR-ARE_drugbank_approved_percentile"": 5.166959578207382, ""SR-ATAD5"": 0.0025736545212566853, ""SR-ATAD5_drugbank_approved_percentile"": 27.978910369068544, ""SR-HSE"": 0.004459884949028492, ""SR-HSE_drugbank_approved_percentile"": 25.553602811950793, ""SR-MMP"": 0.0006980440812185407, ""SR-MMP_drugbank_approved_percentile"": 10.474516695957822, ""SR-p53"": 0.002866496331989765, ""SR-p53_drugbank_approved_percentile"": 13.567662565905097, ""Skin_Reaction"": 0.4497811794281006, ""Skin_Reaction_drugbank_approved_percentile"": 40.35149384885765, ""Solubility_AqSolDB"": -0.4853474199771881, ""Solubility_AqSolDB_drugbank_approved_percentile"": 89.98242530755712, ""VDss_Lombardo"": -0.6800268888473511, ""VDss_Lombardo_drugbank_approved_percentile"": 28.787346221441126, ""hERG"": 0.026956891641020775, ""hERG_drugbank_approved_percentile"": 16.695957820738137, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 0.19380000000000003, ""logP_drugbank_approved_percentile"": 24.710017574692444, ""molecular_weight"": 180.20700000000002, ""molecular_weight_drugbank_approved_percentile"": 14.516695957820739, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 62.22, ""tpsa_drugbank_approved_percentile"": 40.03514938488577}"
GA_g2_0027,2,CC(CF)Oc1ccc(C(C)C(=O)O)cc1,GA_g1_0019,,CC(C)Oc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CC(CF)Oc1ccc(C(C)C(=O)O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""add_9_to_atom_0"", ""parent_ids"": [""GA_g1_0019""], ""parent_smiles"": [""CC(C)Oc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.8389976058171273,2.887166098162318,0.8938636166836929,high_DILI,False,0.859566748457435,True,226.24699999999999,2.6115000000000004,46.53,1,2,5,1,"{""AMES"": 0.015611449256539345, ""AMES_drugbank_approved_percentile"": 4.2179261862917405, ""BBB_Martins"": 0.4680420756340027, ""BBB_Martins_drugbank_approved_percentile"": 30.474516695957824, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9086207151412964, ""Bioavailability_Ma_drugbank_approved_percentile"": 82.31985940246047, ""CYP1A2_Veith"": 0.04715494439005852, ""CYP1A2_Veith_drugbank_approved_percentile"": 46.22144112478032, ""CYP2C19_Veith"": 0.11564187705516815, ""CYP2C19_Veith_drugbank_approved_percentile"": 54.30579964850616, ""CYP2C9_Substrate_CarbonMangels"": 0.48403090238571167, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 97.96133567662567, ""CYP2C9_Veith"": 0.13358934223651886, ""CYP2C9_Veith_drugbank_approved_percentile"": 70.15817223198594, ""CYP2D6_Substrate_CarbonMangels"": 0.08386535942554474, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 42.741652021089635, ""CYP2D6_Veith"": 0.019210785627365112, ""CYP2D6_Veith_drugbank_approved_percentile"": 34.340949033391915, ""CYP3A4_Substrate_CarbonMangels"": 0.3654571771621704, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 42.84710017574693, ""CYP3A4_Veith"": 0.012904462404549122, ""CYP3A4_Veith_drugbank_approved_percentile"": 36.836555360281196, ""Caco2_Wang"": -4.588458061218262, ""Caco2_Wang_drugbank_approved_percentile"": 74.83304042179263, ""Carcinogens_Lagunin"": 0.28811678290367126, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 75.28998242530757, ""Clearance_Hepatocyte_AZ"": 1.6780601739883423, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 16.168717047451672, ""Clearance_Microsome_AZ"": -14.990206718444824, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 11.70474516695958, ""ClinTox"": 0.05522524565458298, ""ClinTox_drugbank_approved_percentile"": 34.235500878734626, ""DILI"": 0.6085701584815979, ""DILI_drugbank_approved_percentile"": 60.878734622144115, ""HIA_Hou"": 0.9865535497665405, ""HIA_Hou_drugbank_approved_percentile"": 37.89103690685413, ""Half_Life_Obach"": -6.447288513183594, ""Half_Life_Obach_drugbank_approved_percentile"": 11.775043936731109, ""HydrationFreeEnergy_FreeSolv"": -9.291895866394043, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 75.11423550087873, ""LD50_Zhu"": 2.9895682334899902, ""LD50_Zhu_drugbank_approved_percentile"": 81.47627416520211, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.21883925795555115, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 33.708260105448154, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.018761785700917244, ""NR-AR-LBD"": 0.005985683295875788, ""NR-AR-LBD_drugbank_approved_percentile"": 32.61862917398946, ""NR-AR_drugbank_approved_percentile"": 38.03163444639719, ""NR-AhR"": 0.01137116551399231, ""NR-AhR_drugbank_approved_percentile"": 41.652021089630935, ""NR-Aromatase"": 0.017521994188427925, ""NR-Aromatase_drugbank_approved_percentile"": 48.26010544815466, ""NR-ER"": 0.1039249524474144, ""NR-ER-LBD"": 0.038150109350681305, ""NR-ER-LBD_drugbank_approved_percentile"": 69.49033391915643, ""NR-ER_drugbank_approved_percentile"": 58.840070298769774, ""NR-PPAR-gamma"": 0.14920178055763245, ""NR-PPAR-gamma_drugbank_approved_percentile"": 92.16168717047452, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.5940707921981812, ""PAMPA_NCATS_drugbank_approved_percentile"": 37.85588752196837, ""PPBR_AZ"": 69.24786376953125, ""PPBR_AZ_drugbank_approved_percentile"": 45.13181019332162, ""Pgp_Broccatelli"": 0.05020486190915108, ""Pgp_Broccatelli_drugbank_approved_percentile"": 45.90509666080844, ""QED"": 0.8389976058171273, ""QED_drugbank_approved_percentile"": 93.88400702987698, ""SR-ARE"": 0.08946271985769272, ""SR-ARE_drugbank_approved_percentile"": 40.94903339191565, ""SR-ATAD5"": 0.00679426034912467, ""SR-ATAD5_drugbank_approved_percentile"": 43.514938488576455, ""SR-HSE"": 0.02099345251917839, ""SR-HSE_drugbank_approved_percentile"": 56.13356766256591, ""SR-MMP"": 0.062066562473773956, ""SR-MMP_drugbank_approved_percentile"": 57.785588752196844, ""SR-p53"": 0.023206645622849464, ""SR-p53_drugbank_approved_percentile"": 44.88576449912127, ""Skin_Reaction"": 0.3805024027824402, ""Skin_Reaction_drugbank_approved_percentile"": 31.528998242530758, ""Solubility_AqSolDB"": -2.2330405712127686, ""Solubility_AqSolDB_drugbank_approved_percentile"": 67.02987697715291, ""VDss_Lombardo"": -3.2964282035827637, ""VDss_Lombardo_drugbank_approved_percentile"": 8.330404217926187, ""hERG"": 0.08075398206710815, ""hERG_drugbank_approved_percentile"": 29.244288224956065, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.6115000000000004, ""logP_drugbank_approved_percentile"": 54.692442882249566, ""molecular_weight"": 226.24699999999999, ""molecular_weight_drugbank_approved_percentile"": 21.827768014059757, ""stereo_centers"": 2.0, ""stereo_centers_drugbank_approved_percentile"": 69.84182776801407, ""tpsa"": 46.53, ""tpsa_drugbank_approved_percentile"": 28.26010544815466}"
GA_g2_0028,2,CCCCNC(=O)c1ccccc1F,GA_g1_0008,,CCCCNC(=O)c1ccccc1,mutation,"{""child_canonical_smiles"": ""CCCCNC(=O)c1ccccc1F"", ""operation"": ""mutation"", ""operator_detail"": ""add_9_to_atom_8"", ""parent_ids"": [""GA_g1_0008""], ""parent_smiles"": [""CCCCNC(=O)c1ccccc1""]}",evaluated,0.7340047742350719,1.441672301668472,0.862995363871084,high_CYP1A2_Veith;high_CYP2C19_Veith;high_Skin_Reaction,False,0.8595804322544094,True,195.23699999999997,2.3556,29.1,1,1,4,1,"{""AMES"": 0.08056281507015228, ""AMES_drugbank_approved_percentile"": 22.917398945518457, ""BBB_Martins"": 0.989374041557312, ""BBB_Martins_drugbank_approved_percentile"": 96.06326889279438, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8920847773551941, ""Bioavailability_Ma_drugbank_approved_percentile"": 75.92267135325133, ""CYP1A2_Veith"": 0.8918265104293823, ""CYP1A2_Veith_drugbank_approved_percentile"": 94.55184534270651, ""CYP2C19_Veith"": 0.7137921452522278, ""CYP2C19_Veith_drugbank_approved_percentile"": 92.19683655536029, ""CYP2C9_Substrate_CarbonMangels"": 0.22739216685295105, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 75.43057996485062, ""CYP2C9_Veith"": 0.18363934755325317, ""CYP2C9_Veith_drugbank_approved_percentile"": 74.44639718804922, ""CYP2D6_Substrate_CarbonMangels"": 0.2502284348011017, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 73.00527240773287, ""CYP2D6_Veith"": 0.05312632396817207, ""CYP2D6_Veith_drugbank_approved_percentile"": 50.19332161687171, ""CYP3A4_Substrate_CarbonMangels"": 0.4707234501838684, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 52.653778558875224, ""CYP3A4_Veith"": 0.03644709661602974, ""CYP3A4_Veith_drugbank_approved_percentile"": 46.326889279437616, ""Caco2_Wang"": -4.116978645324707, ""Caco2_Wang_drugbank_approved_percentile"": 96.76625659050967, ""Carcinogens_Lagunin"": 0.10941983759403229, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 33.21616871704745, ""Clearance_Hepatocyte_AZ"": 97.05084228515625, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 87.31107205623903, ""Clearance_Microsome_AZ"": 57.83525848388672, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 73.74340949033393, ""ClinTox"": 0.029149943962693214, ""ClinTox_drugbank_approved_percentile"": 18.699472759226715, ""DILI"": 0.4423111081123352, ""DILI_drugbank_approved_percentile"": 52.337434094903344, ""HIA_Hou"": 0.9999985694885254, ""HIA_Hou_drugbank_approved_percentile"": 96.94200351493849, ""Half_Life_Obach"": 12.436694145202637, ""Half_Life_Obach_drugbank_approved_percentile"": 44.39367311072056, ""HydrationFreeEnergy_FreeSolv"": -5.722888469696045, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 91.84534270650265, ""LD50_Zhu"": 2.208441972732544, ""LD50_Zhu_drugbank_approved_percentile"": 35.465729349736385, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 2.0422537326812744, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 63.23374340949034, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.011806550435721874, ""NR-AR-LBD"": 0.0016096256440505385, ""NR-AR-LBD_drugbank_approved_percentile"": 9.420035149384887, ""NR-AR_drugbank_approved_percentile"": 22.74165202108963, ""NR-AhR"": 0.05704415962100029, ""NR-AhR_drugbank_approved_percentile"": 64.42882249560633, ""NR-Aromatase"": 0.013754284009337425, ""NR-Aromatase_drugbank_approved_percentile"": 44.9560632688928, ""NR-ER"": 0.07983645051717758, ""NR-ER-LBD"": 0.005152384750545025, ""NR-ER-LBD_drugbank_approved_percentile"": 19.332161687170476, ""NR-ER_drugbank_approved_percentile"": 45.237258347978916, ""NR-PPAR-gamma"": 0.0030738527420908213, ""NR-PPAR-gamma_drugbank_approved_percentile"": 36.59050966608085, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9891545176506042, ""PAMPA_NCATS_drugbank_approved_percentile"": 96.90685413005274, ""PPBR_AZ"": 59.89813232421875, ""PPBR_AZ_drugbank_approved_percentile"": 36.16871704745167, ""Pgp_Broccatelli"": 0.029068898409605026, ""Pgp_Broccatelli_drugbank_approved_percentile"": 41.30052724077329, ""QED"": 0.7340047742350719, ""QED_drugbank_approved_percentile"": 79.85940246045695, ""SR-ARE"": 0.028821224346756935, ""SR-ARE_drugbank_approved_percentile"": 15.430579964850617, ""SR-ATAD5"": 0.004849823657423258, ""SR-ATAD5_drugbank_approved_percentile"": 37.85588752196837, ""SR-HSE"": 0.012348705902695656, ""SR-HSE_drugbank_approved_percentile"": 45.20210896309315, ""SR-MMP"": 0.016353299841284752, ""SR-MMP_drugbank_approved_percentile"": 40.31634446397189, ""SR-p53"": 0.0030084289610385895, ""SR-p53_drugbank_approved_percentile"": 13.954305799648507, ""Skin_Reaction"": 0.5905898809432983, ""Skin_Reaction_drugbank_approved_percentile"": 59.22671353251319, ""Solubility_AqSolDB"": -2.6158740520477295, ""Solubility_AqSolDB_drugbank_approved_percentile"": 59.54305799648507, ""VDss_Lombardo"": -0.4565046727657318, ""VDss_Lombardo_drugbank_approved_percentile"": 30.966608084358526, ""hERG"": 0.18277034163475037, ""hERG_drugbank_approved_percentile"": 40.702987697715294, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.3556, ""logP_drugbank_approved_percentile"": 49.8066783831283, ""molecular_weight"": 195.23699999999997, ""molecular_weight_drugbank_approved_percentile"": 17.047451669595784, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 29.1, ""tpsa_drugbank_approved_percentile"": 14.253075571177506}"
GA_g2_0029,2,CC(C)Cc1ccc(CC(C)C)cc1,,Ibuprofen;GA_g1_0008,CC(C)Cc1ccc(C(C)C(=O)O)cc1;CCCCNC(=O)c1ccccc1,crossover,"{""child_canonical_smiles"": ""CC(C)Cc1ccc(CC(C)C)cc1"", ""operation"": ""crossover"", ""operator_detail"": {""operator"": ""brics_crossover"", ""parent_fragment_counts"": [3, 4], ""selected_fragments"": [""[8*]CC(C)C"", ""[16*]c1ccc([16*])cc1"", ""[4*]CCCC""]}, ""parent_ids"": [""Ibuprofen"", ""GA_g1_0008""], ""parent_smiles"": [""CC(C)Cc1ccc(C(C)C(=O)O)cc1"", ""CCCCNC(=O)c1ccccc1""]}",evaluated,0.6707171144504458,1.5503356464208835,0.8529645613754703,high_CYP2C19_Veith;high_Skin_Reaction;high_hERG,False,0.8278928966087707,False,190.32999999999998,4.083600000000003,0.0,0,0,4,1,"{""AMES"": 0.014645484276115894, ""AMES_drugbank_approved_percentile"": 3.760984182776802, ""BBB_Martins"": 0.9568907022476196, ""BBB_Martins_drugbank_approved_percentile"": 80.17574692442884, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.7650600075721741, ""Bioavailability_Ma_drugbank_approved_percentile"": 43.690685413005276, ""CYP1A2_Veith"": 0.4798157215118408, ""CYP1A2_Veith_drugbank_approved_percentile"": 80.42179261862918, ""CYP2C19_Veith"": 0.6702187061309814, ""CYP2C19_Veith_drugbank_approved_percentile"": 90.96660808435853, ""CYP2C9_Substrate_CarbonMangels"": 0.1376858651638031, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 51.95079086115994, ""CYP2C9_Veith"": 0.18714061379432678, ""CYP2C9_Veith_drugbank_approved_percentile"": 74.69244288224957, ""CYP2D6_Substrate_CarbonMangels"": 0.3022727072238922, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 76.94200351493849, ""CYP2D6_Veith"": 0.2322385311126709, ""CYP2D6_Veith_drugbank_approved_percentile"": 73.46221441124781, ""CYP3A4_Substrate_CarbonMangels"": 0.5527827143669128, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 61.72231985940247, ""CYP3A4_Veith"": 0.04685525968670845, ""CYP3A4_Veith_drugbank_approved_percentile"": 48.85764499121266, ""Caco2_Wang"": -4.575472831726074, ""Caco2_Wang_drugbank_approved_percentile"": 76.06326889279438, ""Carcinogens_Lagunin"": 0.053516972810029984, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 17.3286467486819, ""Clearance_Hepatocyte_AZ"": 163.85888671875, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 98.59402460456943, ""Clearance_Microsome_AZ"": 133.3206787109375, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 95.32513181019333, ""ClinTox"": 0.01488193403929472, ""ClinTox_drugbank_approved_percentile"": 10.017574692442883, ""DILI"": 0.18546633422374725, ""DILI_drugbank_approved_percentile"": 32.86467486818981, ""HIA_Hou"": 0.9999961853027344, ""HIA_Hou_drugbank_approved_percentile"": 94.58699472759227, ""Half_Life_Obach"": 39.08816909790039, ""Half_Life_Obach_drugbank_approved_percentile"": 75.43057996485062, ""HydrationFreeEnergy_FreeSolv"": 0.471588134765625, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 99.5079086115993, ""LD50_Zhu"": 1.4530153274536133, ""LD50_Zhu_drugbank_approved_percentile"": 4.428822495606327, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 3.9013354778289795, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 93.74340949033393, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.004361582454293966, ""NR-AR-LBD"": 0.0003300899115856737, ""NR-AR-LBD_drugbank_approved_percentile"": 1.5817223198594026, ""NR-AR_drugbank_approved_percentile"": 4.428822495606327, ""NR-AhR"": 0.007070685736835003, ""NR-AhR_drugbank_approved_percentile"": 33.286467486818985, ""NR-Aromatase"": 0.026934098452329636, ""NR-Aromatase_drugbank_approved_percentile"": 54.30579964850616, ""NR-ER"": 0.08276884257793427, ""NR-ER-LBD"": 0.018618520349264145, ""NR-ER-LBD_drugbank_approved_percentile"": 52.86467486818981, ""NR-ER_drugbank_approved_percentile"": 46.99472759226714, ""NR-PPAR-gamma"": 0.004534462001174688, ""NR-PPAR-gamma_drugbank_approved_percentile"": 43.690685413005276, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9785364270210266, ""PAMPA_NCATS_drugbank_approved_percentile"": 92.05623901581723, ""PPBR_AZ"": 94.84043884277344, ""PPBR_AZ_drugbank_approved_percentile"": 78.45342706502637, ""Pgp_Broccatelli"": 0.25602078437805176, ""Pgp_Broccatelli_drugbank_approved_percentile"": 66.08084358523726, ""QED"": 0.6707171144504458, ""QED_drugbank_approved_percentile"": 70.19332161687171, ""SR-ARE"": 0.03956291079521179, ""SR-ARE_drugbank_approved_percentile"": 21.581722319859406, ""SR-ATAD5"": 0.0005456884973682463, ""SR-ATAD5_drugbank_approved_percentile"": 9.384885764499122, ""SR-HSE"": 0.022495411336421967, ""SR-HSE_drugbank_approved_percentile"": 57.22319859402461, ""SR-MMP"": 0.19054731726646423, ""SR-MMP_drugbank_approved_percentile"": 73.14586994727593, ""SR-p53"": 0.0029621159192174673, ""SR-p53_drugbank_approved_percentile"": 13.884007029876978, ""Skin_Reaction"": 0.6235496401786804, ""Skin_Reaction_drugbank_approved_percentile"": 63.55008787346222, ""Solubility_AqSolDB"": -5.670844078063965, ""Solubility_AqSolDB_drugbank_approved_percentile"": 6.6783831282952555, ""VDss_Lombardo"": 7.765791893005371, ""VDss_Lombardo_drugbank_approved_percentile"": 84.60456942003516, ""hERG"": 0.548467755317688, ""hERG_drugbank_approved_percentile"": 65.4481546572935, ""hydrogen_bond_acceptors"": 0.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 1.9332161687170477, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 4.083600000000003, ""logP_drugbank_approved_percentile"": 78.10193321616872, ""molecular_weight"": 190.32999999999998, ""molecular_weight_drugbank_approved_percentile"": 16.274165202108964, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 0.0, ""tpsa_drugbank_approved_percentile"": 1.810193321616872}"
GA_g2_0030,2,CCCc1ccc(C(C)C=O)cc1,GA_g1_0010,,CCCc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CCCc1ccc(C(C)C=O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_8_at_11"", ""parent_ids"": [""GA_g1_0010""], ""parent_smiles"": [""CCCc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.6445126067371597,2.4944505132358774,0.8779929514836382,high_CYP1A2_Veith;high_Skin_Reaction,False,0.8063791322620416,False,176.259,2.9415000000000013,17.07,0,1,4,1,"{""AMES"": 0.10555775463581085, ""AMES_drugbank_approved_percentile"": 28.752196836555363, ""BBB_Martins"": 0.9631820917129517, ""BBB_Martins_drugbank_approved_percentile"": 82.91739894551846, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8450185060501099, ""Bioavailability_Ma_drugbank_approved_percentile"": 61.792618629173994, ""CYP1A2_Veith"": 0.5365903973579407, ""CYP1A2_Veith_drugbank_approved_percentile"": 81.96836555360282, ""CYP2C19_Veith"": 0.4711695611476898, ""CYP2C19_Veith_drugbank_approved_percentile"": 84.00702987697716, ""CYP2C9_Substrate_CarbonMangels"": 0.22854609787464142, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 75.60632688927944, ""CYP2C9_Veith"": 0.13509809970855713, ""CYP2C9_Veith_drugbank_approved_percentile"": 70.22847100175747, ""CYP2D6_Substrate_CarbonMangels"": 0.243382528424263, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 72.47803163444641, ""CYP2D6_Veith"": 0.07328733056783676, ""CYP2D6_Veith_drugbank_approved_percentile"": 55.149384885764505, ""CYP3A4_Substrate_CarbonMangels"": 0.5332205295562744, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 59.367311072056246, ""CYP3A4_Veith"": 0.052328694611787796, ""CYP3A4_Veith_drugbank_approved_percentile"": 50.4042179261863, ""Caco2_Wang"": -4.2026872634887695, ""Caco2_Wang_drugbank_approved_percentile"": 95.28998242530757, ""Carcinogens_Lagunin"": 0.12402196228504181, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 38.17223198594025, ""Clearance_Hepatocyte_AZ"": 119.9124755859375, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 93.11072056239017, ""Clearance_Microsome_AZ"": 71.7918930053711, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 81.26537785588754, ""ClinTox"": 0.026648273691534996, ""ClinTox_drugbank_approved_percentile"": 16.977152899824254, ""DILI"": 0.23966845870018005, ""DILI_drugbank_approved_percentile"": 38.523725834797894, ""HIA_Hou"": 0.9999459385871887, ""HIA_Hou_drugbank_approved_percentile"": 79.15641476274166, ""Half_Life_Obach"": 15.725733757019043, ""Half_Life_Obach_drugbank_approved_percentile"": 50.36906854130053, ""HydrationFreeEnergy_FreeSolv"": -3.545142650604248, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 95.71177504393674, ""LD50_Zhu"": 1.79438054561615, ""LD50_Zhu_drugbank_approved_percentile"": 13.74340949033392, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 2.929077625274658, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 78.5237258347979, ""NIH_alert"": 1.0, ""NIH_alert_drugbank_approved_percentile"": 83.09314586994728, ""NR-AR"": 0.013190625235438347, ""NR-AR-LBD"": 0.004028564319014549, ""NR-AR-LBD_drugbank_approved_percentile"": 22.81195079086116, ""NR-AR_drugbank_approved_percentile"": 26.362038664323375, ""NR-AhR"": 0.009383730590343475, ""NR-AhR_drugbank_approved_percentile"": 38.59402460456943, ""NR-Aromatase"": 0.02280304953455925, ""NR-Aromatase_drugbank_approved_percentile"": 52.26713532513182, ""NR-ER"": 0.0993480235338211, ""NR-ER-LBD"": 0.020496200770139694, ""NR-ER-LBD_drugbank_approved_percentile"": 55.07908611599297, ""NR-ER_drugbank_approved_percentile"": 56.52021089630932, ""NR-PPAR-gamma"": 0.020510226488113403, ""NR-PPAR-gamma_drugbank_approved_percentile"": 68.50615114235501, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9733589887619019, ""PAMPA_NCATS_drugbank_approved_percentile"": 89.45518453427066, ""PPBR_AZ"": 78.73650360107422, ""PPBR_AZ_drugbank_approved_percentile"": 54.72759226713533, ""Pgp_Broccatelli"": 0.05493435263633728, ""Pgp_Broccatelli_drugbank_approved_percentile"": 46.85413005272408, ""QED"": 0.6445126067371597, ""QED_drugbank_approved_percentile"": 66.0456942003515, ""SR-ARE"": 0.06454823911190033, ""SR-ARE_drugbank_approved_percentile"": 32.89982425307557, ""SR-ATAD5"": 0.004778116010129452, ""SR-ATAD5_drugbank_approved_percentile"": 37.68014059753955, ""SR-HSE"": 0.03146626800298691, ""SR-HSE_drugbank_approved_percentile"": 62.98769771528999, ""SR-MMP"": 0.060252152383327484, ""SR-MMP_drugbank_approved_percentile"": 57.188049209138846, ""SR-p53"": 0.010465475730597973, ""SR-p53_drugbank_approved_percentile"": 30.333919156414765, ""Skin_Reaction"": 0.7190878987312317, ""Skin_Reaction_drugbank_approved_percentile"": 75.04393673110721, ""Solubility_AqSolDB"": -3.4010186195373535, ""Solubility_AqSolDB_drugbank_approved_percentile"": 44.18277680140598, ""VDss_Lombardo"": 1.9236177206039429, ""VDss_Lombardo_drugbank_approved_percentile"": 54.516695957820744, ""hERG"": 0.21285028755664825, ""hERG_drugbank_approved_percentile"": 43.514938488576455, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 2.9415000000000013, ""logP_drugbank_approved_percentile"": 60.35149384885765, ""molecular_weight"": 176.259, ""molecular_weight_drugbank_approved_percentile"": 13.602811950790862, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 17.07, ""tpsa_drugbank_approved_percentile"": 8.383128295254833}"
GA_g2_0031,2,NCCNC(=O)c1ccccc1,N-Propylbenzamide,,CCCNC(=O)c1ccccc1,mutation,"{""child_canonical_smiles"": ""NCCNC(=O)c1ccccc1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_0_6_to_7"", ""parent_ids"": [""N-Propylbenzamide""], ""parent_smiles"": [""CCCNC(=O)c1ccccc1""]}",evaluated,0.677992880887606,1.4075813804123634,0.913611042778939,high_Skin_Reaction,False,0.8693014844609696,True,164.208,0.3750999999999996,55.12,2,2,3,1,"{""AMES"": 0.2548307478427887, ""AMES_drugbank_approved_percentile"": 55.21968365553603, ""BBB_Martins"": 0.9657419323921204, ""BBB_Martins_drugbank_approved_percentile"": 83.69068541300528, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9286178350448608, ""Bioavailability_Ma_drugbank_approved_percentile"": 89.56063268892795, ""CYP1A2_Veith"": 0.2629578709602356, ""CYP1A2_Veith_drugbank_approved_percentile"": 70.65026362038665, ""CYP2C19_Veith"": 0.0370684489607811, ""CYP2C19_Veith_drugbank_approved_percentile"": 35.21968365553603, ""CYP2C9_Substrate_CarbonMangels"": 0.1990041881799698, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 69.34973637961336, ""CYP2C9_Veith"": 0.006391977425664663, ""CYP2C9_Veith_drugbank_approved_percentile"": 25.51845342706503, ""CYP2D6_Substrate_CarbonMangels"": 0.2692904472351074, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 74.72759226713534, ""CYP2D6_Veith"": 0.03396490588784218, ""CYP2D6_Veith_drugbank_approved_percentile"": 43.09314586994728, ""CYP3A4_Substrate_CarbonMangels"": 0.26085609197616577, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 33.743409490333924, ""CYP3A4_Veith"": 0.003659876063466072, ""CYP3A4_Veith_drugbank_approved_percentile"": 26.92442882249561, ""Caco2_Wang"": -4.740364074707031, ""Caco2_Wang_drugbank_approved_percentile"": 63.72583479789104, ""Carcinogens_Lagunin"": 0.33349287509918213, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 81.44112478031636, ""Clearance_Hepatocyte_AZ"": 18.647624969482422, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 35.50087873462215, ""Clearance_Microsome_AZ"": -24.988727569580078, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 5.272407732864675, ""ClinTox"": 0.09102481603622437, ""ClinTox_drugbank_approved_percentile"": 48.36555360281196, ""DILI"": 0.26568037271499634, ""DILI_drugbank_approved_percentile"": 40.73813708260106, ""HIA_Hou"": 0.999743640422821, ""HIA_Hou_drugbank_approved_percentile"": 67.90861159929702, ""Half_Life_Obach"": -1.4933083057403564, ""Half_Life_Obach_drugbank_approved_percentile"": 19.789103690685415, ""HydrationFreeEnergy_FreeSolv"": -11.177886962890625, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 61.47627416520211, ""LD50_Zhu"": 2.1932873725891113, ""LD50_Zhu_drugbank_approved_percentile"": 34.340949033391915, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.7016505002975464, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 21.0896309314587, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.015462520532310009, ""NR-AR-LBD"": 0.004880110267549753, ""NR-AR-LBD_drugbank_approved_percentile"": 27.205623901581724, ""NR-AR_drugbank_approved_percentile"": 31.3884007029877, ""NR-AhR"": 0.02395336888730526, ""NR-AhR_drugbank_approved_percentile"": 51.84534270650264, ""NR-Aromatase"": 0.002845620270818472, ""NR-Aromatase_drugbank_approved_percentile"": 22.56590509666081, ""NR-ER"": 0.0488738976418972, ""NR-ER-LBD"": 0.0024946134071797132, ""NR-ER-LBD_drugbank_approved_percentile"": 7.803163444639719, ""NR-ER_drugbank_approved_percentile"": 20.281195079086118, ""NR-PPAR-gamma"": 0.001277055125683546, ""NR-PPAR-gamma_drugbank_approved_percentile"": 22.10896309314587, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.8953186869621277, ""PAMPA_NCATS_drugbank_approved_percentile"": 64.60456942003516, ""PPBR_AZ"": 23.539705276489258, ""PPBR_AZ_drugbank_approved_percentile"": 11.107205623901583, ""Pgp_Broccatelli"": 0.0032981843687593937, ""Pgp_Broccatelli_drugbank_approved_percentile"": 23.760984182776802, ""QED"": 0.677992880887606, ""QED_drugbank_approved_percentile"": 71.49384885764499, ""SR-ARE"": 0.019134605303406715, ""SR-ARE_drugbank_approved_percentile"": 9.420035149384887, ""SR-ATAD5"": 0.0025397189892828465, ""SR-ATAD5_drugbank_approved_percentile"": 27.592267135325134, ""SR-HSE"": 0.006113061215728521, ""SR-HSE_drugbank_approved_percentile"": 31.318101933216173, ""SR-MMP"": 0.0018755223136395216, ""SR-MMP_drugbank_approved_percentile"": 18.137082601054484, ""SR-p53"": 0.0032682749442756176, ""SR-p53_drugbank_approved_percentile"": 15.184534270650264, ""Skin_Reaction"": 0.6080979108810425, ""Skin_Reaction_drugbank_approved_percentile"": 62.108963093145874, ""Solubility_AqSolDB"": -0.5802327394485474, ""Solubility_AqSolDB_drugbank_approved_percentile"": 88.64674868189807, ""VDss_Lombardo"": -2.5577569007873535, ""VDss_Lombardo_drugbank_approved_percentile"": 12.688927943760985, ""hERG"": 0.12299565225839615, ""hERG_drugbank_approved_percentile"": 33.84885764499121, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 0.3750999999999996, ""logP_drugbank_approved_percentile"": 25.97539543057997, ""molecular_weight"": 164.208, ""molecular_weight_drugbank_approved_percentile"": 11.845342706502636, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 55.12, ""tpsa_drugbank_approved_percentile"": 34.55184534270651}"
GA_g2_0032,2,CCCCNCc1ccccc1,GA_g1_0008,,CCCCNC(=O)c1ccccc1,mutation,"{""child_canonical_smiles"": ""CCCCNCc1ccccc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_8_at_6"", ""parent_ids"": [""GA_g1_0008""], ""parent_smiles"": [""CCCCNC(=O)c1ccccc1""]}",evaluated,0.6577723493954323,1.3401024405287174,0.8663636486162432,high_CYP2D6_Veith;high_Skin_Reaction;high_hERG,False,0.8365261058781476,False,163.26399999999998,2.5763000000000007,12.03,1,1,5,1,"{""AMES"": 0.1545681208372116, ""AMES_drugbank_approved_percentile"": 38.73462214411248, ""BBB_Martins"": 0.9808551073074341, ""BBB_Martins_drugbank_approved_percentile"": 90.47451669595783, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8490584492683411, ""Bioavailability_Ma_drugbank_approved_percentile"": 63.198594024604574, ""CYP1A2_Veith"": 0.4479984641075134, ""CYP1A2_Veith_drugbank_approved_percentile"": 79.22671353251319, ""CYP2C19_Veith"": 0.15830644965171814, ""CYP2C19_Veith_drugbank_approved_percentile"": 60.562390158172235, ""CYP2C9_Substrate_CarbonMangels"": 0.1199197918176651, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 45.41300527240774, ""CYP2C9_Veith"": 0.009318403899669647, ""CYP2C9_Veith_drugbank_approved_percentile"": 30.474516695957824, ""CYP2D6_Substrate_CarbonMangels"": 0.5427815318107605, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 89.03339191564149, ""CYP2D6_Veith"": 0.6877299547195435, ""CYP2D6_Veith_drugbank_approved_percentile"": 89.87697715289983, ""CYP3A4_Substrate_CarbonMangels"": 0.24920658767223358, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 32.37258347978911, ""CYP3A4_Veith"": 0.009235642850399017, ""CYP3A4_Veith_drugbank_approved_percentile"": 33.88400702987698, ""Caco2_Wang"": -4.209146022796631, ""Caco2_Wang_drugbank_approved_percentile"": 95.18453427065027, ""Carcinogens_Lagunin"": 0.24449941515922546, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 67.66256590509667, ""Clearance_Hepatocyte_AZ"": 52.898651123046875, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 65.90509666080844, ""Clearance_Microsome_AZ"": 7.120846748352051, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 31.00175746924429, ""ClinTox"": 0.10016131401062012, ""ClinTox_drugbank_approved_percentile"": 50.82601054481547, ""DILI"": 0.05515824630856514, ""DILI_drugbank_approved_percentile"": 10.650263620386644, ""HIA_Hou"": 0.9999126195907593, ""HIA_Hou_drugbank_approved_percentile"": 74.97363796133568, ""Half_Life_Obach"": 14.429182052612305, ""Half_Life_Obach_drugbank_approved_percentile"": 47.978910369068544, ""HydrationFreeEnergy_FreeSolv"": -5.329187870025635, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 92.51318101933217, ""LD50_Zhu"": 2.725022554397583, ""LD50_Zhu_drugbank_approved_percentile"": 67.83831282952549, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.740648090839386, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 42.1792618629174, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.009784447960555553, ""NR-AR-LBD"": 0.0015040425350889564, ""NR-AR-LBD_drugbank_approved_percentile"": 8.822495606326891, ""NR-AR_drugbank_approved_percentile"": 17.574692442882252, ""NR-AhR"": 0.01702631264925003, ""NR-AhR_drugbank_approved_percentile"": 47.100175746924435, ""NR-Aromatase"": 0.007597845979034901, ""NR-Aromatase_drugbank_approved_percentile"": 36.02811950790861, ""NR-ER"": 0.04402417317032814, ""NR-ER-LBD"": 0.0038770039100199938, ""NR-ER-LBD_drugbank_approved_percentile"": 13.81370826010545, ""NR-ER_drugbank_approved_percentile"": 16.203866432337435, ""NR-PPAR-gamma"": 0.0008417409844696522, ""NR-PPAR-gamma_drugbank_approved_percentile"": 17.117750439367313, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9370278120040894, ""PAMPA_NCATS_drugbank_approved_percentile"": 74.30579964850615, ""PPBR_AZ"": 38.754302978515625, ""PPBR_AZ_drugbank_approved_percentile"": 19.648506151142357, ""Pgp_Broccatelli"": 0.024811536073684692, ""Pgp_Broccatelli_drugbank_approved_percentile"": 40.03514938488577, ""QED"": 0.6577723493954323, ""QED_drugbank_approved_percentile"": 68.2249560632689, ""SR-ARE"": 0.02536093257367611, ""SR-ARE_drugbank_approved_percentile"": 13.391915641476276, ""SR-ATAD5"": 0.0006235238979570568, ""SR-ATAD5_drugbank_approved_percentile"": 10.404217926186293, ""SR-HSE"": 0.01061580516397953, ""SR-HSE_drugbank_approved_percentile"": 42.35500878734622, ""SR-MMP"": 0.007464724592864513, ""SR-MMP_drugbank_approved_percentile"": 32.970123022847105, ""SR-p53"": 0.0017085277941077948, ""SR-p53_drugbank_approved_percentile"": 8.752196836555362, ""Skin_Reaction"": 0.8163810968399048, ""Skin_Reaction_drugbank_approved_percentile"": 86.4323374340949, ""Solubility_AqSolDB"": -1.1870543956756592, ""Solubility_AqSolDB_drugbank_approved_percentile"": 81.47627416520211, ""VDss_Lombardo"": 2.4008212089538574, ""VDss_Lombardo_drugbank_approved_percentile"": 58.523725834797894, ""hERG"": 0.5555826425552368, ""hERG_drugbank_approved_percentile"": 65.79964850615114, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.5763000000000007, ""logP_drugbank_approved_percentile"": 53.88400702987698, ""molecular_weight"": 163.26399999999998, ""molecular_weight_drugbank_approved_percentile"": 11.70474516695958, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 12.03, ""tpsa_drugbank_approved_percentile"": 6.39718804920914}"
GA_g2_0033,2,CCCc1ccc(CC(=O)O)cc1,GA_g1_0010,,CCCc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CCCc1ccc(CC(=O)O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_6_at_8"", ""parent_ids"": [""GA_g1_0010""], ""parent_smiles"": [""CCCc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.7674642579189384,1.4783089807780563,0.8963083333715245,high_DILI,False,0.8819184539197524,True,178.231,2.2662000000000004,37.3,1,1,4,1,"{""AMES"": 0.06084125488996506, ""AMES_drugbank_approved_percentile"": 16.485061511423552, ""BBB_Martins"": 0.5850590467453003, ""BBB_Martins_drugbank_approved_percentile"": 39.26186291739895, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9026586413383484, ""Bioavailability_Ma_drugbank_approved_percentile"": 80.03514938488577, ""CYP1A2_Veith"": 0.027431046590209007, ""CYP1A2_Veith_drugbank_approved_percentile"": 40.421792618629176, ""CYP2C19_Veith"": 0.05266093462705612, ""CYP2C19_Veith_drugbank_approved_percentile"": 40.73813708260106, ""CYP2C9_Substrate_CarbonMangels"": 0.4203333258628845, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 95.85237258347979, ""CYP2C9_Veith"": 0.04671241715550423, ""CYP2C9_Veith_drugbank_approved_percentile"": 54.62214411247804, ""CYP2D6_Substrate_CarbonMangels"": 0.08868326991796494, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 44.147627416520216, ""CYP2D6_Veith"": 0.017863545566797256, ""CYP2D6_Veith_drugbank_approved_percentile"": 33.427065026362044, ""CYP3A4_Substrate_CarbonMangels"": 0.3180500864982605, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 39.08611599297013, ""CYP3A4_Veith"": 0.0034962818026542664, ""CYP3A4_Veith_drugbank_approved_percentile"": 26.502636203866434, ""Caco2_Wang"": -4.567879676818848, ""Caco2_Wang_drugbank_approved_percentile"": 76.62565905096662, ""Carcinogens_Lagunin"": 0.31518179178237915, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 79.05096660808437, ""Clearance_Hepatocyte_AZ"": 39.211997985839844, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 56.27416520210897, ""Clearance_Microsome_AZ"": 3.4247424602508545, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 27.662565905096663, ""ClinTox"": 0.09011100232601166, ""ClinTox_drugbank_approved_percentile"": 48.1195079086116, ""DILI"": 0.567334771156311, ""DILI_drugbank_approved_percentile"": 58.48857644991213, ""HIA_Hou"": 0.9786618947982788, ""HIA_Hou_drugbank_approved_percentile"": 35.64147627416521, ""Half_Life_Obach"": -18.010601043701172, ""Half_Life_Obach_drugbank_approved_percentile"": 2.5307557117750443, ""HydrationFreeEnergy_FreeSolv"": -7.9237961769104, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 84.04217926186293, ""LD50_Zhu"": 2.0589993000030518, ""LD50_Zhu_drugbank_approved_percentile"": 26.256590509666083, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.4363992214202881, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 37.08260105448155, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.02280665561556816, ""NR-AR-LBD"": 0.011390269733965397, ""NR-AR-LBD_drugbank_approved_percentile"": 50.650263620386646, ""NR-AR_drugbank_approved_percentile"": 45.659050966608085, ""NR-AhR"": 0.008376223966479301, ""NR-AhR_drugbank_approved_percentile"": 36.30931458699473, ""NR-Aromatase"": 0.009665986523032188, ""NR-Aromatase_drugbank_approved_percentile"": 39.82425307557118, ""NR-ER"": 0.10207100212574005, ""NR-ER-LBD"": 0.03174770623445511, ""NR-ER-LBD_drugbank_approved_percentile"": 65.16695957820738, ""NR-ER_drugbank_approved_percentile"": 57.85588752196837, ""NR-PPAR-gamma"": 0.10958286374807358, ""NR-PPAR-gamma_drugbank_approved_percentile"": 89.10369068541301, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.5079333186149597, ""PAMPA_NCATS_drugbank_approved_percentile"": 34.55184534270651, ""PPBR_AZ"": 79.73152160644531, ""PPBR_AZ_drugbank_approved_percentile"": 55.67662565905097, ""Pgp_Broccatelli"": 0.02869701385498047, ""Pgp_Broccatelli_drugbank_approved_percentile"": 41.15992970123023, ""QED"": 0.7674642579189384, ""QED_drugbank_approved_percentile"": 84.4639718804921, ""SR-ARE"": 0.0828905999660492, ""SR-ARE_drugbank_approved_percentile"": 39.57820738137083, ""SR-ATAD5"": 0.008819974027574062, ""SR-ATAD5_drugbank_approved_percentile"": 48.2249560632689, ""SR-HSE"": 0.019193876534700394, ""SR-HSE_drugbank_approved_percentile"": 54.02460456942004, ""SR-MMP"": 0.025630393996834755, ""SR-MMP_drugbank_approved_percentile"": 45.4481546572935, ""SR-p53"": 0.023085638880729675, ""SR-p53_drugbank_approved_percentile"": 44.88576449912127, ""Skin_Reaction"": 0.4595614969730377, ""Skin_Reaction_drugbank_approved_percentile"": 41.75746924428823, ""Solubility_AqSolDB"": -2.549147129058838, ""Solubility_AqSolDB_drugbank_approved_percentile"": 60.597539543058005, ""VDss_Lombardo"": -2.9506027698516846, ""VDss_Lombardo_drugbank_approved_percentile"": 10.193321616871705, ""hERG"": 0.06377610564231873, ""hERG_drugbank_approved_percentile"": 27.065026362038665, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.2662000000000004, ""logP_drugbank_approved_percentile"": 48.295254833040424, ""molecular_weight"": 178.231, ""molecular_weight_drugbank_approved_percentile"": 13.884007029876978, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 37.3, ""tpsa_drugbank_approved_percentile"": 19.68365553602812}"
GA_g2_0034,2,CC(C)Cc1ccc(CC(=O)O)c(O)c1,GA_g1_0004,,CC(C)Cc1ccc(C(C)C(=O)O)c(O)c1,mutation,"{""child_canonical_smiles"": ""CC(C)Cc1ccc(CC(=O)O)c(O)c1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_6_at_9"", ""parent_ids"": [""GA_g1_0004""], ""parent_smiles"": [""CC(C)Cc1ccc(C(C)C(=O)O)c(O)c1""]}",evaluated,0.7972073520123706,1.984630811111609,0.8777169929127451,low_PAMPA_NCATS,False,0.8669236289496166,True,208.25699999999998,2.2177999999999995,57.53,2,2,4,1,"{""AMES"": 0.04719724506139755, ""AMES_drugbank_approved_percentile"": 12.618629173989456, ""BBB_Martins"": 0.45266690850257874, ""BBB_Martins_drugbank_approved_percentile"": 29.525483304042183, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.844283938407898, ""Bioavailability_Ma_drugbank_approved_percentile"": 61.44112478031635, ""CYP1A2_Veith"": 0.07215402275323868, ""CYP1A2_Veith_drugbank_approved_percentile"": 51.03690685413006, ""CYP2C19_Veith"": 0.1199914813041687, ""CYP2C19_Veith_drugbank_approved_percentile"": 55.008787346221446, ""CYP2C9_Substrate_CarbonMangels"": 0.3472082018852234, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 92.091388400703, ""CYP2C9_Veith"": 0.10896794497966766, ""CYP2C9_Veith_drugbank_approved_percentile"": 66.99472759226714, ""CYP2D6_Substrate_CarbonMangels"": 0.10072861611843109, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 47.80316344463972, ""CYP2D6_Veith"": 0.058483611792325974, ""CYP2D6_Veith_drugbank_approved_percentile"": 51.63444639718806, ""CYP3A4_Substrate_CarbonMangels"": 0.35106757283210754, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 41.6871704745167, ""CYP3A4_Veith"": 0.010971331968903542, ""CYP3A4_Veith_drugbank_approved_percentile"": 35.254833040421794, ""Caco2_Wang"": -4.845259189605713, ""Caco2_Wang_drugbank_approved_percentile"": 56.02811950790861, ""Carcinogens_Lagunin"": 0.2884049117565155, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 75.28998242530757, ""Clearance_Hepatocyte_AZ"": 37.8334846496582, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 55.18453427065027, ""Clearance_Microsome_AZ"": 9.610366821289062, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 33.145869947275926, ""ClinTox"": 0.10695073753595352, ""ClinTox_drugbank_approved_percentile"": 52.5834797891037, ""DILI"": 0.4423895478248596, ""DILI_drugbank_approved_percentile"": 52.337434094903344, ""HIA_Hou"": 0.9625458717346191, ""HIA_Hou_drugbank_approved_percentile"": 32.40773286467487, ""Half_Life_Obach"": -25.20054054260254, ""Half_Life_Obach_drugbank_approved_percentile"": 1.0896309314586996, ""HydrationFreeEnergy_FreeSolv"": -9.926172256469727, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 71.38840070298771, ""LD50_Zhu"": 2.242384672164917, ""LD50_Zhu_drugbank_approved_percentile"": 37.53954305799649, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.41145840287208557, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 36.94200351493849, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.020190097391605377, ""NR-AR-LBD"": 0.00908817257732153, ""NR-AR-LBD_drugbank_approved_percentile"": 44.56942003514939, ""NR-AR_drugbank_approved_percentile"": 40.878734622144115, ""NR-AhR"": 0.024536777287721634, ""NR-AhR_drugbank_approved_percentile"": 52.196836555360285, ""NR-Aromatase"": 0.021326038986444473, ""NR-Aromatase_drugbank_approved_percentile"": 51.107205623901585, ""NR-ER"": 0.1395968198776245, ""NR-ER-LBD"": 0.06916970759630203, ""NR-ER-LBD_drugbank_approved_percentile"": 81.33567662565906, ""NR-ER_drugbank_approved_percentile"": 72.16168717047452, ""NR-PPAR-gamma"": 0.10271446406841278, ""NR-PPAR-gamma_drugbank_approved_percentile"": 88.26010544815466, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.4432908892631531, ""PAMPA_NCATS_drugbank_approved_percentile"": 31.70474516695958, ""PPBR_AZ"": 76.42491149902344, ""PPBR_AZ_drugbank_approved_percentile"": 52.23198594024605, ""Pgp_Broccatelli"": 0.04236592724919319, ""Pgp_Broccatelli_drugbank_approved_percentile"": 44.3585237258348, ""QED"": 0.7972073520123706, ""QED_drugbank_approved_percentile"": 88.68189806678384, ""SR-ARE"": 0.12617026269435883, ""SR-ARE_drugbank_approved_percentile"": 50.08787346221442, ""SR-ATAD5"": 0.01173269934952259, ""SR-ATAD5_drugbank_approved_percentile"": 54.76274165202109, ""SR-HSE"": 0.031046491116285324, ""SR-HSE_drugbank_approved_percentile"": 62.84710017574693, ""SR-MMP"": 0.08422456681728363, ""SR-MMP_drugbank_approved_percentile"": 62.108963093145874, ""SR-p53"": 0.031225670129060745, ""SR-p53_drugbank_approved_percentile"": 51.423550087873465, ""Skin_Reaction"": 0.4517153799533844, ""Skin_Reaction_drugbank_approved_percentile"": 40.63268892794377, ""Solubility_AqSolDB"": -2.252032518386841, ""Solubility_AqSolDB_drugbank_approved_percentile"": 66.5377855887522, ""VDss_Lombardo"": -1.608856439590454, ""VDss_Lombardo_drugbank_approved_percentile"": 20.77328646748682, ""hERG"": 0.13114798069000244, ""hERG_drugbank_approved_percentile"": 35.18453427065027, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 2.2177999999999995, ""logP_drugbank_approved_percentile"": 47.80316344463972, ""molecular_weight"": 208.25699999999998, ""molecular_weight_drugbank_approved_percentile"": 18.910369068541304, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 57.53, ""tpsa_drugbank_approved_percentile"": 36.063268892794376}"
GA_g2_0035,2,CC(C(=O)O)c1ccccc1,,GA_g1_0010;Acetanilide,CCCc1ccc(C(C)C(=O)O)cc1;CC(=O)Nc1ccccc1,crossover,"{""child_canonical_smiles"": ""CC(C(=O)O)c1ccccc1"", ""operation"": ""crossover"", ""operator_detail"": {""operator"": ""brics_crossover"", ""parent_fragment_counts"": [3, 3], ""selected_fragments"": [""[5*]N[5*]"", ""[16*]c1ccccc1"", ""[8*]C(C)C(=O)O""]}, ""parent_ids"": [""GA_g1_0010"", ""Acetanilide""], ""parent_smiles"": [""CCCc1ccc(C(C)C(=O)O)cc1"", ""CC(=O)Nc1ccccc1""]}",evaluated,0.6983723420567253,1.9197726379858189,0.9255392142955249,low_PAMPA_NCATS,False,0.865536492003117,True,150.177,1.8747,37.3,1,1,2,1,"{""AMES"": 0.011943710967898369, ""AMES_drugbank_approved_percentile"": 3.0931458699472762, ""BBB_Martins"": 0.7370161414146423, ""BBB_Martins_drugbank_approved_percentile"": 51.77504393673111, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9232829213142395, ""Bioavailability_Ma_drugbank_approved_percentile"": 87.45166959578208, ""CYP1A2_Veith"": 0.011219166219234467, ""CYP1A2_Veith_drugbank_approved_percentile"": 31.3884007029877, ""CYP2C19_Veith"": 0.020909370854496956, ""CYP2C19_Veith_drugbank_approved_percentile"": 25.90509666080844, ""CYP2C9_Substrate_CarbonMangels"": 0.4202366769313812, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 95.85237258347979, ""CYP2C9_Veith"": 0.020226240158081055, ""CYP2C9_Veith_drugbank_approved_percentile"": 41.511423550087876, ""CYP2D6_Substrate_CarbonMangels"": 0.06060462072491646, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 33.919156414762746, ""CYP2D6_Veith"": 0.006846490316092968, ""CYP2D6_Veith_drugbank_approved_percentile"": 20.035149384885766, ""CYP3A4_Substrate_CarbonMangels"": 0.16761180758476257, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 23.374340949033392, ""CYP3A4_Veith"": 0.0005010984023101628, ""CYP3A4_Veith_drugbank_approved_percentile"": 14.024604569420037, ""Caco2_Wang"": -4.57630729675293, ""Caco2_Wang_drugbank_approved_percentile"": 75.95782073813709, ""Carcinogens_Lagunin"": 0.29864174127578735, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 76.8365553602812, ""Clearance_Hepatocyte_AZ"": 10.542320251464844, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 26.678383128295255, ""Clearance_Microsome_AZ"": -22.457134246826172, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 6.537785588752198, ""ClinTox"": 0.05125191807746887, ""ClinTox_drugbank_approved_percentile"": 32.68892794376099, ""DILI"": 0.44054707884788513, ""DILI_drugbank_approved_percentile"": 52.23198594024605, ""HIA_Hou"": 0.9925306439399719, ""HIA_Hou_drugbank_approved_percentile"": 41.61687170474517, ""Half_Life_Obach"": -11.99277114868164, ""Half_Life_Obach_drugbank_approved_percentile"": 6.115992970123023, ""HydrationFreeEnergy_FreeSolv"": -8.719571113586426, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 78.6291739894552, ""LD50_Zhu"": 2.334765672683716, ""LD50_Zhu_drugbank_approved_percentile"": 42.95254833040422, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.5284369587898254, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 23.550087873462218, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.012174684554338455, ""NR-AR-LBD"": 0.002886157715693116, ""NR-AR-LBD_drugbank_approved_percentile"": 16.977152899824254, ""NR-AR_drugbank_approved_percentile"": 23.90158172231986, ""NR-AhR"": 0.003316003829240799, ""NR-AhR_drugbank_approved_percentile"": 21.01933216168717, ""NR-Aromatase"": 0.0017262812471017241, ""NR-Aromatase_drugbank_approved_percentile"": 16.731107205623903, ""NR-ER"": 0.05597267299890518, ""NR-ER-LBD"": 0.008712376467883587, ""NR-ER-LBD_drugbank_approved_percentile"": 31.493848857644995, ""NR-ER_drugbank_approved_percentile"": 26.39718804920914, ""NR-PPAR-gamma"": 0.02215997688472271, ""NR-PPAR-gamma_drugbank_approved_percentile"": 69.701230228471, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.47481971979141235, ""PAMPA_NCATS_drugbank_approved_percentile"": 33.00527240773287, ""PPBR_AZ"": 55.96392822265625, ""PPBR_AZ_drugbank_approved_percentile"": 32.75922671353251, ""Pgp_Broccatelli"": 0.005534305702894926, ""Pgp_Broccatelli_drugbank_approved_percentile"": 27.838312829525485, ""QED"": 0.6983723420567253, ""QED_drugbank_approved_percentile"": 74.97363796133568, ""SR-ARE"": 0.022095877677202225, ""SR-ARE_drugbank_approved_percentile"": 11.24780316344464, ""SR-ATAD5"": 0.0014360828790813684, ""SR-ATAD5_drugbank_approved_percentile"": 19.82425307557118, ""SR-HSE"": 0.005181555636227131, ""SR-HSE_drugbank_approved_percentile"": 28.752196836555363, ""SR-MMP"": 0.00456529576331377, ""SR-MMP_drugbank_approved_percentile"": 27.732864674868193, ""SR-p53"": 0.0035237609408795834, ""SR-p53_drugbank_approved_percentile"": 15.957820738137084, ""Skin_Reaction"": 0.36646589636802673, ""Skin_Reaction_drugbank_approved_percentile"": 29.630931458699475, ""Solubility_AqSolDB"": -1.1263688802719116, ""Solubility_AqSolDB_drugbank_approved_percentile"": 82.03866432337435, ""VDss_Lombardo"": -3.252751111984253, ""VDss_Lombardo_drugbank_approved_percentile"": 8.541300527240773, ""hERG"": 0.023236755281686783, ""hERG_drugbank_approved_percentile"": 14.376098418277682, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 1.8747, ""logP_drugbank_approved_percentile"": 42.601054481546576, ""molecular_weight"": 150.177, ""molecular_weight_drugbank_approved_percentile"": 9.560632688927944, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 37.3, ""tpsa_drugbank_approved_percentile"": 19.68365553602812}"
GA_g2_0036,2,Cc1cc(CC(C)C)ccc1C(N)C(=O)O,GA_g1_0021,,CC(C)Cc1ccc(C(N)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""Cc1cc(CC(C)C)ccc1C(N)C(=O)O"", ""operation"": ""mutation"", ""operator_detail"": ""add_6_to_atom_13"", ""parent_ids"": [""GA_g1_0021""], ""parent_smiles"": [""CC(C)Cc1ccc(C(N)C(=O)O)cc1""]}",evaluated,0.8194542224660526,2.6029944034105483,0.8815513507945946,,False,0.8570340411571211,True,221.29999999999998,2.27792,63.32000000000001,2,2,4,1,"{""AMES"": 0.05092775076627731, ""AMES_drugbank_approved_percentile"": 13.462214411247805, ""BBB_Martins"": 0.5338969826698303, ""BBB_Martins_drugbank_approved_percentile"": 35.289982425307564, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8832710385322571, ""Bioavailability_Ma_drugbank_approved_percentile"": 72.82952548330405, ""CYP1A2_Veith"": 0.10469917953014374, ""CYP1A2_Veith_drugbank_approved_percentile"": 56.30931458699473, ""CYP2C19_Veith"": 0.16260500252246857, ""CYP2C19_Veith_drugbank_approved_percentile"": 61.05448154657294, ""CYP2C9_Substrate_CarbonMangels"": 0.3222407102584839, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 89.66608084358525, ""CYP2C9_Veith"": 0.13156850636005402, ""CYP2C9_Veith_drugbank_approved_percentile"": 69.94727592267137, ""CYP2D6_Substrate_CarbonMangels"": 0.22272737324237823, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 70.54481546572936, ""CYP2D6_Veith"": 0.11944600194692612, ""CYP2D6_Veith_drugbank_approved_percentile"": 63.40949033391916, ""CYP3A4_Substrate_CarbonMangels"": 0.4725617468357086, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 52.68892794376099, ""CYP3A4_Veith"": 0.07725529372692108, ""CYP3A4_Veith_drugbank_approved_percentile"": 54.6572934973638, ""Caco2_Wang"": -5.3170952796936035, ""Caco2_Wang_drugbank_approved_percentile"": 30.052724077328648, ""Carcinogens_Lagunin"": 0.25815677642822266, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 70.19332161687171, ""Clearance_Hepatocyte_AZ"": 23.583166122436523, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 42.24956063268893, ""Clearance_Microsome_AZ"": 6.91133975982666, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 30.826010544815468, ""ClinTox"": 0.1234837993979454, ""ClinTox_drugbank_approved_percentile"": 56.555360281195085, ""DILI"": 0.36648207902908325, ""DILI_drugbank_approved_percentile"": 47.94376098418278, ""HIA_Hou"": 0.9741102457046509, ""HIA_Hou_drugbank_approved_percentile"": 34.376098418277685, ""Half_Life_Obach"": -16.944355010986328, ""Half_Life_Obach_drugbank_approved_percentile"": 2.882249560632689, ""HydrationFreeEnergy_FreeSolv"": -11.967507362365723, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 55.18453427065027, ""LD50_Zhu"": 2.3000004291534424, ""LD50_Zhu_drugbank_approved_percentile"": 40.77328646748682, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.3992021977901459, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 36.520210896309315, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.030089687556028366, ""NR-AR-LBD"": 0.010296287946403027, ""NR-AR-LBD_drugbank_approved_percentile"": 48.189806678383135, ""NR-AR_drugbank_approved_percentile"": 56.695957820738144, ""NR-AhR"": 0.023773154243826866, ""NR-AhR_drugbank_approved_percentile"": 51.739894551845346, ""NR-Aromatase"": 0.03300545737147331, ""NR-Aromatase_drugbank_approved_percentile"": 57.08260105448155, ""NR-ER"": 0.10873119533061981, ""NR-ER-LBD"": 0.0406455472111702, ""NR-ER-LBD_drugbank_approved_percentile"": 70.72056239015818, ""NR-ER_drugbank_approved_percentile"": 60.84358523725835, ""NR-PPAR-gamma"": 0.06027740240097046, ""NR-PPAR-gamma_drugbank_approved_percentile"": 82.39015817223199, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.7195962071418762, ""PAMPA_NCATS_drugbank_approved_percentile"": 45.377855887521974, ""PPBR_AZ"": 72.39277648925781, ""PPBR_AZ_drugbank_approved_percentile"": 48.33040421792619, ""Pgp_Broccatelli"": 0.09527965635061264, ""Pgp_Broccatelli_drugbank_approved_percentile"": 52.4780316344464, ""QED"": 0.8194542224660526, ""QED_drugbank_approved_percentile"": 91.52899824253076, ""SR-ARE"": 0.10842659324407578, ""SR-ARE_drugbank_approved_percentile"": 46.22144112478032, ""SR-ATAD5"": 0.006276285741478205, ""SR-ATAD5_drugbank_approved_percentile"": 42.07381370826011, ""SR-HSE"": 0.02117430418729782, ""SR-HSE_drugbank_approved_percentile"": 56.27416520210897, ""SR-MMP"": 0.07396329194307327, ""SR-MMP_drugbank_approved_percentile"": 60.03514938488577, ""SR-p53"": 0.022149255499243736, ""SR-p53_drugbank_approved_percentile"": 44.25307557117751, ""Skin_Reaction"": 0.4517726004123688, ""Skin_Reaction_drugbank_approved_percentile"": 40.702987697715294, ""Solubility_AqSolDB"": -2.346308469772339, ""Solubility_AqSolDB_drugbank_approved_percentile"": 64.81546572934974, ""VDss_Lombardo"": -2.2852768898010254, ""VDss_Lombardo_drugbank_approved_percentile"": 14.973637961335678, ""hERG"": 0.29460591077804565, ""hERG_drugbank_approved_percentile"": 49.98242530755712, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 2.27792, ""logP_drugbank_approved_percentile"": 48.506151142355016, ""molecular_weight"": 221.29999999999998, ""molecular_weight_drugbank_approved_percentile"": 21.01933216168717, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 63.32000000000001, ""tpsa_drugbank_approved_percentile"": 41.07205623901582}"
GA_g2_0037,2,C=C(O)C(N)c1ccc(CC(C)C)cc1,GA_g1_0021,,CC(C)Cc1ccc(C(N)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""C=C(O)C(N)c1ccc(CC(C)C)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_11_8_to_6"", ""parent_ids"": [""GA_g1_0021""], ""parent_smiles"": [""CC(C)Cc1ccc(C(N)C(=O)O)cc1""]}",evaluated,0.7422407335767178,2.7257946512617366,0.8857838942634838,high_Skin_Reaction,False,0.8362241954999212,True,205.301,2.9566000000000017,46.25,2,2,4,1,"{""AMES"": 0.03118377923965454, ""AMES_drugbank_approved_percentile"": 8.295254833040422, ""BBB_Martins"": 0.4461634159088135, ""BBB_Martins_drugbank_approved_percentile"": 28.787346221441126, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.7795602679252625, ""Bioavailability_Ma_drugbank_approved_percentile"": 46.60808435852373, ""CYP1A2_Veith"": 0.09689916670322418, ""CYP1A2_Veith_drugbank_approved_percentile"": 55.07908611599297, ""CYP2C19_Veith"": 0.08847104758024216, ""CYP2C19_Veith_drugbank_approved_percentile"": 49.77152899824254, ""CYP2C9_Substrate_CarbonMangels"": 0.1992272436618805, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 69.49033391915643, ""CYP2C9_Veith"": 0.0818849503993988, ""CYP2C9_Veith_drugbank_approved_percentile"": 62.91739894551846, ""CYP2D6_Substrate_CarbonMangels"": 0.3286804258823395, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 78.69947275922672, ""CYP2D6_Veith"": 0.22084741294384003, ""CYP2D6_Veith_drugbank_approved_percentile"": 72.61862917398946, ""CYP3A4_Substrate_CarbonMangels"": 0.40420079231262207, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 46.36203866432338, ""CYP3A4_Veith"": 0.05617392808198929, ""CYP3A4_Veith_drugbank_approved_percentile"": 51.14235500878735, ""Caco2_Wang"": -5.015854358673096, ""Caco2_Wang_drugbank_approved_percentile"": 44.53427065026362, ""Carcinogens_Lagunin"": 0.15767575800418854, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 48.1195079086116, ""Clearance_Hepatocyte_AZ"": 28.207534790039062, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 46.748681898066785, ""Clearance_Microsome_AZ"": 4.153742790222168, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 28.295254833040424, ""ClinTox"": 0.08428554236888885, ""ClinTox_drugbank_approved_percentile"": 46.151142355008794, ""DILI"": 0.11241557449102402, ""DILI_drugbank_approved_percentile"": 20.878734622144115, ""HIA_Hou"": 0.9797860980033875, ""HIA_Hou_drugbank_approved_percentile"": 35.887521968365554, ""Half_Life_Obach"": -9.489018440246582, ""Half_Life_Obach_drugbank_approved_percentile"": 8.224956063268893, ""HydrationFreeEnergy_FreeSolv"": -10.458039283752441, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 66.99472759226714, ""LD50_Zhu"": 2.5210041999816895, ""LD50_Zhu_drugbank_approved_percentile"": 55.07908611599297, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.7997220754623413, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 42.84710017574693, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.022094983607530594, ""NR-AR-LBD"": 0.009387747384607792, ""NR-AR-LBD_drugbank_approved_percentile"": 45.51845342706503, ""NR-AR_drugbank_approved_percentile"": 44.288224956063274, ""NR-AhR"": 0.015944335609674454, ""NR-AhR_drugbank_approved_percentile"": 46.29173989455185, ""NR-Aromatase"": 0.04037255048751831, ""NR-Aromatase_drugbank_approved_percentile"": 59.929701230228474, ""NR-ER"": 0.11901617050170898, ""NR-ER-LBD"": 0.0756462886929512, ""NR-ER-LBD_drugbank_approved_percentile"": 82.63620386643234, ""NR-ER_drugbank_approved_percentile"": 65.90509666080844, ""NR-PPAR-gamma"": 0.03138948604464531, ""NR-PPAR-gamma_drugbank_approved_percentile"": 74.1652021089631, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.7049189805984497, ""PAMPA_NCATS_drugbank_approved_percentile"": 44.39367311072056, ""PPBR_AZ"": 55.64899444580078, ""PPBR_AZ_drugbank_approved_percentile"": 32.513181019332166, ""Pgp_Broccatelli"": 0.07746955007314682, ""Pgp_Broccatelli_drugbank_approved_percentile"": 50.12302284710018, ""QED"": 0.7422407335767178, ""QED_drugbank_approved_percentile"": 81.195079086116, ""SR-ARE"": 0.13513650000095367, ""SR-ARE_drugbank_approved_percentile"": 51.66959578207382, ""SR-ATAD5"": 0.004236810840666294, ""SR-ATAD5_drugbank_approved_percentile"": 35.85237258347979, ""SR-HSE"": 0.03907822445034981, ""SR-HSE_drugbank_approved_percentile"": 67.41652021089631, ""SR-MMP"": 0.14529301226139069, ""SR-MMP_drugbank_approved_percentile"": 69.13884007029877, ""SR-p53"": 0.01933583989739418, ""SR-p53_drugbank_approved_percentile"": 41.15992970123023, ""Skin_Reaction"": 0.5248073935508728, ""Skin_Reaction_drugbank_approved_percentile"": 50.4042179261863, ""Solubility_AqSolDB"": -1.922743558883667, ""Solubility_AqSolDB_drugbank_approved_percentile"": 72.47803163444641, ""VDss_Lombardo"": -0.8620222210884094, ""VDss_Lombardo_drugbank_approved_percentile"": 26.99472759226714, ""hERG"": 0.3590541481971741, ""hERG_drugbank_approved_percentile"": 55.18453427065027, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 2.9566000000000017, ""logP_drugbank_approved_percentile"": 60.52724077328647, ""molecular_weight"": 205.301, ""molecular_weight_drugbank_approved_percentile"": 18.523725834797894, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 46.25, ""tpsa_drugbank_approved_percentile"": 27.381370826010546}"
GA_g2_0038,2,CC(=O)Nc1cccc(O)c1,Acetanilide,,CC(=O)Nc1ccccc1,mutation,"{""child_canonical_smiles"": ""CC(=O)Nc1cccc(O)c1"", ""operation"": ""mutation"", ""operator_detail"": ""add_8_to_atom_6"", ""parent_ids"": [""Acetanilide""], ""parent_smiles"": [""CC(=O)Nc1ccccc1""]}",evaluated,0.6360784721720715,1.5400511055279988,0.8556915170306133,high_CYP1A2_Veith;high_Skin_Reaction,False,0.829079381108794,True,151.165,1.3505999999999998,49.33,2,2,1,1,"{""AMES"": 0.18289735913276672, ""AMES_drugbank_approved_percentile"": 43.79613356766257, ""BBB_Martins"": 0.7585223913192749, ""BBB_Martins_drugbank_approved_percentile"": 53.602811950790866, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8893905878067017, ""Bioavailability_Ma_drugbank_approved_percentile"": 75.1493848857645, ""CYP1A2_Veith"": 0.5154204964637756, ""CYP1A2_Veith_drugbank_approved_percentile"": 81.44112478031636, ""CYP2C19_Veith"": 0.1311511993408203, ""CYP2C19_Veith_drugbank_approved_percentile"": 56.871704745166966, ""CYP2C9_Substrate_CarbonMangels"": 0.15865585207939148, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 59.050966608084366, ""CYP2C9_Veith"": 0.04041371867060661, ""CYP2C9_Veith_drugbank_approved_percentile"": 52.37258347978911, ""CYP2D6_Substrate_CarbonMangels"": 0.0875624418258667, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 43.90158172231986, ""CYP2D6_Veith"": 0.07064151763916016, ""CYP2D6_Veith_drugbank_approved_percentile"": 54.516695957820744, ""CYP3A4_Substrate_CarbonMangels"": 0.24607162177562714, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 32.12653778558875, ""CYP3A4_Veith"": 0.01582014188170433, ""CYP3A4_Veith_drugbank_approved_percentile"": 38.48857644991213, ""Caco2_Wang"": -4.516027927398682, ""Caco2_Wang_drugbank_approved_percentile"": 80.94903339191565, ""Carcinogens_Lagunin"": 0.12019117921590805, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 37.11775043936731, ""Clearance_Hepatocyte_AZ"": 74.9885482788086, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 77.29349736379613, ""Clearance_Microsome_AZ"": 17.474483489990234, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 41.6871704745167, ""ClinTox"": 0.08664138615131378, ""ClinTox_drugbank_approved_percentile"": 47.065026362038665, ""DILI"": 0.4897664487361908, ""DILI_drugbank_approved_percentile"": 55.07908611599297, ""HIA_Hou"": 0.9996932744979858, ""HIA_Hou_drugbank_approved_percentile"": 66.39718804920915, ""Half_Life_Obach"": -7.617227077484131, ""Half_Life_Obach_drugbank_approved_percentile"": 10.193321616871705, ""HydrationFreeEnergy_FreeSolv"": -11.304631233215332, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 60.63268892794377, ""LD50_Zhu"": 1.751765251159668, ""LD50_Zhu_drugbank_approved_percentile"": 11.985940246045695, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.8607505559921265, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 43.65553602811951, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.0278185848146677, ""NR-AR-LBD"": 0.008044390007853508, ""NR-AR-LBD_drugbank_approved_percentile"": 41.15992970123023, ""NR-AR_drugbank_approved_percentile"": 53.04042179261863, ""NR-AhR"": 0.33529767394065857, ""NR-AhR_drugbank_approved_percentile"": 88.33040421792619, ""NR-Aromatase"": 0.01976943016052246, ""NR-Aromatase_drugbank_approved_percentile"": 50.017574692442885, ""NR-ER"": 0.22733983397483826, ""NR-ER-LBD"": 0.05126187205314636, ""NR-ER-LBD_drugbank_approved_percentile"": 75.85237258347979, ""NR-ER_drugbank_approved_percentile"": 85.94024604569421, ""NR-PPAR-gamma"": 0.007087851408869028, ""NR-PPAR-gamma_drugbank_approved_percentile"": 51.91564147627417, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.7735894918441772, ""PAMPA_NCATS_drugbank_approved_percentile"": 49.45518453427066, ""PPBR_AZ"": 46.814674377441406, ""PPBR_AZ_drugbank_approved_percentile"": 25.69420035149385, ""Pgp_Broccatelli"": 0.014330118894577026, ""Pgp_Broccatelli_drugbank_approved_percentile"": 35.99297012302285, ""QED"": 0.6360784721720715, ""QED_drugbank_approved_percentile"": 64.71001757469244, ""SR-ARE"": 0.16771139204502106, ""SR-ARE_drugbank_approved_percentile"": 57.39894551845343, ""SR-ATAD5"": 0.024785885587334633, ""SR-ATAD5_drugbank_approved_percentile"": 67.41652021089631, ""SR-HSE"": 0.029987135902047157, ""SR-HSE_drugbank_approved_percentile"": 62.14411247803164, ""SR-MMP"": 0.18111981451511383, ""SR-MMP_drugbank_approved_percentile"": 72.33743409490334, ""SR-p53"": 0.03529425337910652, ""SR-p53_drugbank_approved_percentile"": 53.46221441124781, ""Skin_Reaction"": 0.6592130661010742, ""Skin_Reaction_drugbank_approved_percentile"": 68.29525483304043, ""Solubility_AqSolDB"": -1.1746985912322998, ""Solubility_AqSolDB_drugbank_approved_percentile"": 81.54657293497364, ""VDss_Lombardo"": -0.7762594223022461, ""VDss_Lombardo_drugbank_approved_percentile"": 27.697715289982426, ""hERG"": 0.11699764430522919, ""hERG_drugbank_approved_percentile"": 33.32161687170475, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 1.3505999999999998, ""logP_drugbank_approved_percentile"": 35.99297012302285, ""molecular_weight"": 151.165, ""molecular_weight_drugbank_approved_percentile"": 9.666080843585238, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 49.33, ""tpsa_drugbank_approved_percentile"": 30.087873462214414}"
GA_g2_0039,2,CC(C)Cc1ccc(CC(C)C)c(O)c1,,Acetanilide;GA_g1_0004,CC(=O)Nc1ccccc1;CC(C)Cc1ccc(C(C)C(=O)O)c(O)c1,crossover,"{""child_canonical_smiles"": ""CC(C)Cc1ccc(CC(C)C)c(O)c1"", ""operation"": ""crossover"", ""operator_detail"": {""operator"": ""brics_crossover"", ""parent_fragment_counts"": [3, 3], ""selected_fragments"": [""[5*]N[5*]"", ""[16*]c1ccc([16*])c(O)c1"", ""[8*]CC(C)C""]}, ""parent_ids"": [""Acetanilide"", ""GA_g1_0004""], ""parent_smiles"": [""CC(=O)Nc1ccccc1"", ""CC(C)Cc1ccc(C(C)C(=O)O)c(O)c1""]}",evaluated,0.7943318602779423,2.009038118803918,0.7790180253710046,high_CYP1A2_Veith;high_CYP2C19_Veith;high_SR-MMP;high_Skin_Reaction;high_hERG,False,0.8211122398529956,True,206.32899999999998,3.789200000000003,20.23,1,1,4,1,"{""AMES"": 0.024073386564850807, ""AMES_drugbank_approved_percentile"": 6.502636203866433, ""BBB_Martins"": 0.831281840801239, ""BBB_Martins_drugbank_approved_percentile"": 60.52724077328647, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.738857626914978, ""Bioavailability_Ma_drugbank_approved_percentile"": 39.015817223198596, ""CYP1A2_Veith"": 0.5847506523132324, ""CYP1A2_Veith_drugbank_approved_percentile"": 83.33919156414764, ""CYP2C19_Veith"": 0.7099736928939819, ""CYP2C19_Veith_drugbank_approved_percentile"": 92.05623901581723, ""CYP2C9_Substrate_CarbonMangels"": 0.152257040143013, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 56.48506151142355, ""CYP2C9_Veith"": 0.31842178106307983, ""CYP2C9_Veith_drugbank_approved_percentile"": 81.93321616871705, ""CYP2D6_Substrate_CarbonMangels"": 0.2771660089492798, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 75.2548330404218, ""CYP2D6_Veith"": 0.4976045489311218, ""CYP2D6_Veith_drugbank_approved_percentile"": 85.09666080843586, ""CYP3A4_Substrate_CarbonMangels"": 0.5582876205444336, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 62.35500878734623, ""CYP3A4_Veith"": 0.11522579193115234, ""CYP3A4_Veith_drugbank_approved_percentile"": 60.00000000000001, ""Caco2_Wang"": -4.6247076988220215, ""Caco2_Wang_drugbank_approved_percentile"": 72.091388400703, ""Carcinogens_Lagunin"": 0.06013252213597298, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 18.840070298769774, ""Clearance_Hepatocyte_AZ"": 148.200927734375, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 97.4340949033392, ""Clearance_Microsome_AZ"": 120.41581726074219, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 93.56766256590511, ""ClinTox"": 0.031285397708415985, ""ClinTox_drugbank_approved_percentile"": 20.246045694200355, ""DILI"": 0.20821475982666016, ""DILI_drugbank_approved_percentile"": 35.289982425307564, ""HIA_Hou"": 0.9999791979789734, ""HIA_Hou_drugbank_approved_percentile"": 86.36203866432338, ""Half_Life_Obach"": 20.735130310058594, ""Half_Life_Obach_drugbank_approved_percentile"": 59.015817223198596, ""HydrationFreeEnergy_FreeSolv"": -4.552933692932129, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 94.44639718804922, ""LD50_Zhu"": 1.9586188793182373, ""LD50_Zhu_drugbank_approved_percentile"": 21.33567662565905, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 3.8225579261779785, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 92.79437609841828, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.005080076400190592, ""NR-AR-LBD"": 0.0009032702073454857, ""NR-AR-LBD_drugbank_approved_percentile"": 4.745166959578208, ""NR-AR_drugbank_approved_percentile"": 6.01054481546573, ""NR-AhR"": 0.04206937924027443, ""NR-AhR_drugbank_approved_percentile"": 59.964850615114244, ""NR-Aromatase"": 0.10490541160106659, ""NR-Aromatase_drugbank_approved_percentile"": 75.95782073813709, ""NR-ER"": 0.19899669289588928, ""NR-ER-LBD"": 0.0944068655371666, ""NR-ER-LBD_drugbank_approved_percentile"": 85.94024604569421, ""NR-ER_drugbank_approved_percentile"": 83.51493848857646, ""NR-PPAR-gamma"": 0.013373707421123981, ""NR-PPAR-gamma_drugbank_approved_percentile"": 62.53075571177505, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9422590136528015, ""PAMPA_NCATS_drugbank_approved_percentile"": 75.78207381370827, ""PPBR_AZ"": 91.5940933227539, ""PPBR_AZ_drugbank_approved_percentile"": 72.23198594024605, ""Pgp_Broccatelli"": 0.3710038661956787, ""Pgp_Broccatelli_drugbank_approved_percentile"": 72.30228471001759, ""QED"": 0.7943318602779423, ""QED_drugbank_approved_percentile"": 88.33040421792619, ""SR-ARE"": 0.1725473701953888, ""SR-ARE_drugbank_approved_percentile"": 57.82073813708261, ""SR-ATAD5"": 0.002606169553473592, ""SR-ATAD5_drugbank_approved_percentile"": 28.26010544815466, ""SR-HSE"": 0.07501564919948578, ""SR-HSE_drugbank_approved_percentile"": 79.29701230228471, ""SR-MMP"": 0.6821504831314087, ""SR-MMP_drugbank_approved_percentile"": 93.32161687170475, ""SR-p53"": 0.01803865283727646, ""SR-p53_drugbank_approved_percentile"": 39.71880492091389, ""Skin_Reaction"": 0.6635789275169373, ""Skin_Reaction_drugbank_approved_percentile"": 68.75219683655537, ""Solubility_AqSolDB"": -4.449957370758057, ""Solubility_AqSolDB_drugbank_approved_percentile"": 23.620386643233747, ""VDss_Lombardo"": 5.788061141967773, ""VDss_Lombardo_drugbank_approved_percentile"": 77.75043936731107, ""hERG"": 0.6532500982284546, ""hERG_drugbank_approved_percentile"": 70.12302284710019, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 3.789200000000003, ""logP_drugbank_approved_percentile"": 73.84885764499121, ""molecular_weight"": 206.32899999999998, ""molecular_weight_drugbank_approved_percentile"": 18.769771528998245, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 20.23, ""tpsa_drugbank_approved_percentile"": 9.666080843585238}"
GA_g2_0040,2,O=C(NCCCO)c1ccc(F)cc1,GA_g1_0024,,O=C(NCCCO)c1ccccc1,mutation,"{""child_canonical_smiles"": ""O=C(NCCCO)c1ccc(F)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""add_9_to_atom_10"", ""parent_ids"": [""GA_g1_0024""], ""parent_smiles"": [""O=C(NCCCO)c1ccccc1""]}",evaluated,0.7055374106665371,1.4882557336211324,0.9171350061789982,high_Skin_Reaction,False,0.8755324461799299,True,197.209,0.9379,49.33,2,2,4,1,"{""AMES"": 0.1712622195482254, ""AMES_drugbank_approved_percentile"": 41.40597539543058, ""BBB_Martins"": 0.9607247114181519, ""BBB_Martins_drugbank_approved_percentile"": 81.61687170474518, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.9457581639289856, ""Bioavailability_Ma_drugbank_approved_percentile"": 94.65729349736381, ""CYP1A2_Veith"": 0.2473255693912506, ""CYP1A2_Veith_drugbank_approved_percentile"": 69.20913884007031, ""CYP2C19_Veith"": 0.07607676088809967, ""CYP2C19_Veith_drugbank_approved_percentile"": 47.27592267135326, ""CYP2C9_Substrate_CarbonMangels"": 0.32649314403533936, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 90.26362038664324, ""CYP2C9_Veith"": 0.014974797144532204, ""CYP2C9_Veith_drugbank_approved_percentile"": 37.36379613356767, ""CYP2D6_Substrate_CarbonMangels"": 0.20896537601947784, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 69.03339191564149, ""CYP2D6_Veith"": 0.012086702510714531, ""CYP2D6_Veith_drugbank_approved_percentile"": 27.31107205623902, ""CYP3A4_Substrate_CarbonMangels"": 0.35252830386161804, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 41.792618629173994, ""CYP3A4_Veith"": 0.0023868191055953503, ""CYP3A4_Veith_drugbank_approved_percentile"": 23.233743409490337, ""Caco2_Wang"": -4.342532157897949, ""Caco2_Wang_drugbank_approved_percentile"": 90.61511423550088, ""Carcinogens_Lagunin"": 0.24897389113903046, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 68.43585237258348, ""Clearance_Hepatocyte_AZ"": 35.356632232666016, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 53.286467486818985, ""Clearance_Microsome_AZ"": -14.901086807250977, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 11.70474516695958, ""ClinTox"": 0.06572782248258591, ""ClinTox_drugbank_approved_percentile"": 39.156414762741655, ""DILI"": 0.4836863577365875, ""DILI_drugbank_approved_percentile"": 54.86818980667839, ""HIA_Hou"": 0.9997088313102722, ""HIA_Hou_drugbank_approved_percentile"": 66.85413005272409, ""Half_Life_Obach"": 15.770605087280273, ""Half_Life_Obach_drugbank_approved_percentile"": 50.54481546572936, ""HydrationFreeEnergy_FreeSolv"": -10.425134658813477, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 67.17047451669596, ""LD50_Zhu"": 2.1219725608825684, ""LD50_Zhu_drugbank_approved_percentile"": 29.701230228471005, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.4888959527015686, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 38.31282952548331, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.01439292449504137, ""NR-AR-LBD"": 0.0063054366037249565, ""NR-AR-LBD_drugbank_approved_percentile"": 34.235500878734626, ""NR-AR_drugbank_approved_percentile"": 29.349736379613358, ""NR-AhR"": 0.021135959774255753, ""NR-AhR_drugbank_approved_percentile"": 49.94727592267136, ""NR-Aromatase"": 0.003995684441179037, ""NR-Aromatase_drugbank_approved_percentile"": 26.78383128295255, ""NR-ER"": 0.06310541927814484, ""NR-ER-LBD"": 0.004332312382757664, ""NR-ER-LBD_drugbank_approved_percentile"": 15.887521968365554, ""NR-ER_drugbank_approved_percentile"": 33.53251318101933, ""NR-PPAR-gamma"": 0.006214660592377186, ""NR-PPAR-gamma_drugbank_approved_percentile"": 49.3145869947276, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.929397463798523, ""PAMPA_NCATS_drugbank_approved_percentile"": 72.33743409490334, ""PPBR_AZ"": 40.11495590209961, ""PPBR_AZ_drugbank_approved_percentile"": 20.77328646748682, ""Pgp_Broccatelli"": 0.006159685086458921, ""Pgp_Broccatelli_drugbank_approved_percentile"": 28.892794376098422, ""QED"": 0.7055374106665371, ""QED_drugbank_approved_percentile"": 76.06326889279438, ""SR-ARE"": 0.025724921375513077, ""SR-ARE_drugbank_approved_percentile"": 13.602811950790862, ""SR-ATAD5"": 0.00573968980461359, ""SR-ATAD5_drugbank_approved_percentile"": 40.45694200351494, ""SR-HSE"": 0.007137127220630646, ""SR-HSE_drugbank_approved_percentile"": 34.376098418277685, ""SR-MMP"": 0.004808557219803333, ""SR-MMP_drugbank_approved_percentile"": 28.435852372583483, ""SR-p53"": 0.006228438578546047, ""SR-p53_drugbank_approved_percentile"": 23.12829525483304, ""Skin_Reaction"": 0.5452591180801392, ""Skin_Reaction_drugbank_approved_percentile"": 53.39191564147628, ""Solubility_AqSolDB"": -1.0694949626922607, ""Solubility_AqSolDB_drugbank_approved_percentile"": 82.56590509666081, ""VDss_Lombardo"": 1.6221115589141846, ""VDss_Lombardo_drugbank_approved_percentile"": 52.337434094903344, ""hERG"": 0.06917841732501984, ""hERG_drugbank_approved_percentile"": 27.697715289982426, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 0.9379, ""logP_drugbank_approved_percentile"": 31.318101933216173, ""molecular_weight"": 197.209, ""molecular_weight_drugbank_approved_percentile"": 17.223198594024606, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 49.33, ""tpsa_drugbank_approved_percentile"": 30.087873462214414}"
GA_g2_0041,2,NC(C(=O)O)c1ccccc1,,GA_g1_0024;GA_g1_0021,O=C(NCCCO)c1ccccc1;CC(C)Cc1ccc(C(N)C(=O)O)cc1,crossover,"{""child_canonical_smiles"": ""NC(C(=O)O)c1ccccc1"", ""operation"": ""crossover"", ""operator_detail"": {""operator"": ""brics_crossover"", ""parent_fragment_counts"": [4, 3], ""selected_fragments"": [""[8*]C(N)C(=O)O"", ""[16*]c1ccccc1"", ""[4*]CCCO""]}, ""parent_ids"": [""GA_g1_0024"", ""GA_g1_0021""], ""parent_smiles"": [""O=C(NCCCO)c1ccccc1"", ""CC(C)Cc1ccc(C(N)C(=O)O)cc1""]}",evaluated,0.655800007320009,2.068738791831972,0.9133402992609061,low_PAMPA_NCATS,False,0.8452659478354108,True,151.165,0.7709999999999999,63.32000000000001,2,2,2,1,"{""AMES"": 0.04898630455136299, ""AMES_drugbank_approved_percentile"": 13.005272407732866, ""BBB_Martins"": 0.7620655298233032, ""BBB_Martins_drugbank_approved_percentile"": 53.88400702987698, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8826441764831543, ""Bioavailability_Ma_drugbank_approved_percentile"": 72.72407732864676, ""CYP1A2_Veith"": 0.0374186709523201, ""CYP1A2_Veith_drugbank_approved_percentile"": 43.65553602811951, ""CYP2C19_Veith"": 0.043157998472452164, ""CYP2C19_Veith_drugbank_approved_percentile"": 38.066783831282955, ""CYP2C9_Substrate_CarbonMangels"": 0.26277488470077515, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 82.42530755711776, ""CYP2C9_Veith"": 0.02785126492381096, ""CYP2C9_Veith_drugbank_approved_percentile"": 46.783831282952555, ""CYP2D6_Substrate_CarbonMangels"": 0.09344981610774994, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 45.342706502636204, ""CYP2D6_Veith"": 0.02560594119131565, ""CYP2D6_Veith_drugbank_approved_percentile"": 39.156414762741655, ""CYP3A4_Substrate_CarbonMangels"": 0.1639772653579712, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 23.02284710017575, ""CYP3A4_Veith"": 0.0020859905052930117, ""CYP3A4_Veith_drugbank_approved_percentile"": 22.56590509666081, ""Caco2_Wang"": -5.40645170211792, ""Caco2_Wang_drugbank_approved_percentile"": 26.256590509666083, ""Carcinogens_Lagunin"": 0.3406979441642761, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 82.24956063268894, ""Clearance_Hepatocyte_AZ"": 5.323297023773193, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 19.964850615114237, ""Clearance_Microsome_AZ"": -21.194087982177734, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 7.627416520210897, ""ClinTox"": 0.10420091450214386, ""ClinTox_drugbank_approved_percentile"": 51.84534270650264, ""DILI"": 0.32453346252441406, ""DILI_drugbank_approved_percentile"": 44.81546572934974, ""HIA_Hou"": 0.9696455001831055, ""HIA_Hou_drugbank_approved_percentile"": 33.63796133567663, ""Half_Life_Obach"": -5.718159198760986, ""Half_Life_Obach_drugbank_approved_percentile"": 12.79437609841828, ""HydrationFreeEnergy_FreeSolv"": -13.839178085327148, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 42.56590509666081, ""LD50_Zhu"": 2.082521677017212, ""LD50_Zhu_drugbank_approved_percentile"": 27.521968365553604, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -1.1576297283172607, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 15.85237258347979, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.024318356066942215, ""NR-AR-LBD"": 0.006815345026552677, ""NR-AR-LBD_drugbank_approved_percentile"": 36.30931458699473, ""NR-AR_drugbank_approved_percentile"": 48.40070298769772, ""NR-AhR"": 0.012818047776818275, ""NR-AhR_drugbank_approved_percentile"": 43.23374340949034, ""NR-Aromatase"": 0.003099206369370222, ""NR-Aromatase_drugbank_approved_percentile"": 23.65553602811951, ""NR-ER"": 0.06764723360538483, ""NR-ER-LBD"": 0.009845467284321785, ""NR-ER-LBD_drugbank_approved_percentile"": 35.149384885764505, ""NR-ER_drugbank_approved_percentile"": 37.04745166959579, ""NR-PPAR-gamma"": 0.011040736921131611, ""NR-PPAR-gamma_drugbank_approved_percentile"": 59.648506151142364, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.3993251919746399, ""PAMPA_NCATS_drugbank_approved_percentile"": 30.087873462214414, ""PPBR_AZ"": 38.905967712402344, ""PPBR_AZ_drugbank_approved_percentile"": 19.789103690685415, ""Pgp_Broccatelli"": 0.006043640431016684, ""Pgp_Broccatelli_drugbank_approved_percentile"": 28.64674868189807, ""QED"": 0.655800007320009, ""QED_drugbank_approved_percentile"": 67.97891036906854, ""SR-ARE"": 0.03147822618484497, ""SR-ARE_drugbank_approved_percentile"": 17.082601054481547, ""SR-ATAD5"": 0.003081356640905142, ""SR-ATAD5_drugbank_approved_percentile"": 30.544815465729354, ""SR-HSE"": 0.005800131242722273, ""SR-HSE_drugbank_approved_percentile"": 30.36906854130053, ""SR-MMP"": 0.004165679682046175, ""SR-MMP_drugbank_approved_percentile"": 26.713532513181022, ""SR-p53"": 0.005571850575506687, ""SR-p53_drugbank_approved_percentile"": 21.757469244288227, ""Skin_Reaction"": 0.3951314091682434, ""Skin_Reaction_drugbank_approved_percentile"": 33.04042179261863, ""Solubility_AqSolDB"": -0.8172755241394043, ""Solubility_AqSolDB_drugbank_approved_percentile"": 85.79964850615114, ""VDss_Lombardo"": -2.943481922149658, ""VDss_Lombardo_drugbank_approved_percentile"": 10.193321616871705, ""hERG"": 0.05003160983324051, ""hERG_drugbank_approved_percentile"": 24.21792618629174, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 0.7709999999999999, ""logP_drugbank_approved_percentile"": 29.701230228471005, ""molecular_weight"": 151.165, ""molecular_weight_drugbank_approved_percentile"": 9.666080843585238, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 63.32000000000001, ""tpsa_drugbank_approved_percentile"": 41.07205623901582}"
GA_g2_0042,2,OCCCNCc1ccccc1,GA_g1_0024,,O=C(NCCCO)c1ccccc1,mutation,"{""child_canonical_smiles"": ""OCCCNCc1ccccc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_8_at_0"", ""parent_ids"": [""GA_g1_0024""], ""parent_smiles"": [""O=C(NCCCO)c1ccccc1""]}",evaluated,0.6415971538232098,1.493074748221023,0.9068078802363878,high_Skin_Reaction,False,0.8547663137782597,True,165.236,1.1585999999999999,32.26,2,2,5,1,"{""AMES"": 0.2449534833431244, ""AMES_drugbank_approved_percentile"": 53.88400702987698, ""BBB_Martins"": 0.9414188265800476, ""BBB_Martins_drugbank_approved_percentile"": 76.09841827768015, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8620724678039551, ""Bioavailability_Ma_drugbank_approved_percentile"": 66.25659050966608, ""CYP1A2_Veith"": 0.06961481273174286, ""CYP1A2_Veith_drugbank_approved_percentile"": 50.61511423550088, ""CYP2C19_Veith"": 0.02174128219485283, ""CYP2C19_Veith_drugbank_approved_percentile"": 26.643233743409493, ""CYP2C9_Substrate_CarbonMangels"": 0.10507185757160187, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 38.80492091388401, ""CYP2C9_Veith"": 0.0019411997636780143, ""CYP2C9_Veith_drugbank_approved_percentile"": 13.532513181019333, ""CYP2D6_Substrate_CarbonMangels"": 0.4186796545982361, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 83.3743409490334, ""CYP2D6_Veith"": 0.18224920332431793, ""CYP2D6_Veith_drugbank_approved_percentile"": 70.40421792618629, ""CYP3A4_Substrate_CarbonMangels"": 0.16987644135951996, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 23.51493848857645, ""CYP3A4_Veith"": 0.0021231132559478283, ""CYP3A4_Veith_drugbank_approved_percentile"": 22.601054481546576, ""Caco2_Wang"": -4.60427713394165, ""Caco2_Wang_drugbank_approved_percentile"": 73.63796133567664, ""Carcinogens_Lagunin"": 0.38122570514678955, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 85.86994727592268, ""Clearance_Hepatocyte_AZ"": 32.718894958496094, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 51.17750439367312, ""Clearance_Microsome_AZ"": -20.741430282592773, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 7.873462214411249, ""ClinTox"": 0.05947527289390564, ""ClinTox_drugbank_approved_percentile"": 36.203866432337435, ""DILI"": 0.05013198405504227, ""DILI_drugbank_approved_percentile"": 10.017574692442883, ""HIA_Hou"": 0.9989237785339355, ""HIA_Hou_drugbank_approved_percentile"": 55.922671353251324, ""Half_Life_Obach"": 8.417947769165039, ""Half_Life_Obach_drugbank_approved_percentile"": 36.977152899824254, ""HydrationFreeEnergy_FreeSolv"": -8.822120666503906, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 77.57469244288225, ""LD50_Zhu"": 2.1840152740478516, ""LD50_Zhu_drugbank_approved_percentile"": 33.53251318101933, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.4166644513607025, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 24.81546572934974, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.01149110309779644, ""NR-AR-LBD"": 0.002961263991892338, ""NR-AR-LBD_drugbank_approved_percentile"": 17.3286467486819, ""NR-AR_drugbank_approved_percentile"": 22.10896309314587, ""NR-AhR"": 0.01015876978635788, ""NR-AhR_drugbank_approved_percentile"": 39.71880492091389, ""NR-Aromatase"": 0.002831190126016736, ""NR-Aromatase_drugbank_approved_percentile"": 22.530755711775047, ""NR-ER"": 0.03761684149503708, ""NR-ER-LBD"": 0.002865905873477459, ""NR-ER-LBD_drugbank_approved_percentile"": 9.701230228471003, ""NR-ER_drugbank_approved_percentile"": 11.17750439367311, ""NR-PPAR-gamma"": 0.0007652003550902009, ""NR-PPAR-gamma_drugbank_approved_percentile"": 15.922671353251319, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.8185548782348633, ""PAMPA_NCATS_drugbank_approved_percentile"": 53.63796133567663, ""PPBR_AZ"": 26.66793441772461, ""PPBR_AZ_drugbank_approved_percentile"": 13.075571177504395, ""Pgp_Broccatelli"": 0.005700179375708103, ""Pgp_Broccatelli_drugbank_approved_percentile"": 28.224956063268895, ""QED"": 0.6415971538232098, ""QED_drugbank_approved_percentile"": 65.58875219683657, ""SR-ARE"": 0.023841187357902527, ""SR-ARE_drugbank_approved_percentile"": 12.513181019332162, ""SR-ATAD5"": 0.0007704331073909998, ""SR-ATAD5_drugbank_approved_percentile"": 12.302284710017576, ""SR-HSE"": 0.0066382996737957, ""SR-HSE_drugbank_approved_percentile"": 32.93497363796134, ""SR-MMP"": 0.002181823831051588, ""SR-MMP_drugbank_approved_percentile"": 19.36731107205624, ""SR-p53"": 0.0020728253293782473, ""SR-p53_drugbank_approved_percentile"": 10.123022847100177, ""Skin_Reaction"": 0.8188368082046509, ""Skin_Reaction_drugbank_approved_percentile"": 86.6432337434095, ""Solubility_AqSolDB"": -0.26817911863327026, ""Solubility_AqSolDB_drugbank_approved_percentile"": 91.9859402460457, ""VDss_Lombardo"": 2.6184821128845215, ""VDss_Lombardo_drugbank_approved_percentile"": 59.71880492091389, ""hERG"": 0.2535504698753357, ""hERG_drugbank_approved_percentile"": 46.748681898066785, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 1.1585999999999999, ""logP_drugbank_approved_percentile"": 33.5676625659051, ""molecular_weight"": 165.236, ""molecular_weight_drugbank_approved_percentile"": 12.02108963093146, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 32.26, ""tpsa_drugbank_approved_percentile"": 16.045694200351495}"
GA_g2_0043,2,CCNc1ccc(C(C)C(=O)O)cc1,GA_g1_0010,,CCCc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CCNc1ccc(C(C)C(=O)O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_2_6_to_7"", ""parent_ids"": [""GA_g1_0010""], ""parent_smiles"": [""CCCc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.7710068947877824,2.2627617942633194,0.9066535741504695,low_PAMPA_NCATS,False,0.8656691155573426,True,193.24599999999998,2.3064999999999998,49.33,2,2,4,1,"{""AMES"": 0.03810327500104904, ""AMES_drugbank_approved_percentile"": 10.087873462214413, ""BBB_Martins"": 0.5413287878036499, ""BBB_Martins_drugbank_approved_percentile"": 35.887521968365554, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8957552909851074, ""Bioavailability_Ma_drugbank_approved_percentile"": 77.36379613356767, ""CYP1A2_Veith"": 0.02900012955069542, ""CYP1A2_Veith_drugbank_approved_percentile"": 40.91388400702988, ""CYP2C19_Veith"": 0.037505585700273514, ""CYP2C19_Veith_drugbank_approved_percentile"": 35.53602811950791, ""CYP2C9_Substrate_CarbonMangels"": 0.3228529095649719, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 89.84182776801407, ""CYP2C9_Veith"": 0.03071470931172371, ""CYP2C9_Veith_drugbank_approved_percentile"": 48.40070298769772, ""CYP2D6_Substrate_CarbonMangels"": 0.10433664172887802, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 48.57644991212654, ""CYP2D6_Veith"": 0.03685282543301582, ""CYP2D6_Veith_drugbank_approved_percentile"": 44.39367311072056, ""CYP3A4_Substrate_CarbonMangels"": 0.2497151643037796, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 32.37258347978911, ""CYP3A4_Veith"": 0.0033560977317392826, ""CYP3A4_Veith_drugbank_approved_percentile"": 26.15114235500879, ""Caco2_Wang"": -4.8652873039245605, ""Caco2_Wang_drugbank_approved_percentile"": 54.90333919156415, ""Carcinogens_Lagunin"": 0.26176849007606506, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 71.07205623901582, ""Clearance_Hepatocyte_AZ"": 6.1867218017578125, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 21.300527240773288, ""Clearance_Microsome_AZ"": -19.042587280273438, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 8.857644991212654, ""ClinTox"": 0.1437350958585739, ""ClinTox_drugbank_approved_percentile"": 60.98418277680141, ""DILI"": 0.4080360531806946, ""DILI_drugbank_approved_percentile"": 50.19332161687171, ""HIA_Hou"": 0.9636829495429993, ""HIA_Hou_drugbank_approved_percentile"": 32.54833040421793, ""Half_Life_Obach"": 4.680175304412842, ""Half_Life_Obach_drugbank_approved_percentile"": 30.544815465729354, ""HydrationFreeEnergy_FreeSolv"": -11.381339073181152, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 60.03514938488577, ""LD50_Zhu"": 2.4536116123199463, ""LD50_Zhu_drugbank_approved_percentile"": 51.107205623901585, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.47529667615890503, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 24.007029876977153, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.023831332102417946, ""NR-AR-LBD"": 0.006210209336131811, ""NR-AR-LBD_drugbank_approved_percentile"": 33.708260105448154, ""NR-AR_drugbank_approved_percentile"": 47.66256590509666, ""NR-AhR"": 0.01766226626932621, ""NR-AhR_drugbank_approved_percentile"": 47.557117750439375, ""NR-Aromatase"": 0.0058365678414702415, ""NR-Aromatase_drugbank_approved_percentile"": 31.915641476274168, ""NR-ER"": 0.08375830948352814, ""NR-ER-LBD"": 0.021453220397233963, ""NR-ER-LBD_drugbank_approved_percentile"": 56.27416520210897, ""NR-ER_drugbank_approved_percentile"": 47.48681898066784, ""NR-PPAR-gamma"": 0.023403789848089218, ""NR-PPAR-gamma_drugbank_approved_percentile"": 70.36906854130054, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.3502635955810547, ""PAMPA_NCATS_drugbank_approved_percentile"": 28.084358523725836, ""PPBR_AZ"": 60.06157302856445, ""PPBR_AZ_drugbank_approved_percentile"": 36.30931458699473, ""Pgp_Broccatelli"": 0.01359576266258955, ""Pgp_Broccatelli_drugbank_approved_percentile"": 35.571177504393674, ""QED"": 0.7710068947877824, ""QED_drugbank_approved_percentile"": 85.0615114235501, ""SR-ARE"": 0.04490451514720917, ""SR-ARE_drugbank_approved_percentile"": 24.42882249560633, ""SR-ATAD5"": 0.004557072184979916, ""SR-ATAD5_drugbank_approved_percentile"": 37.25834797891037, ""SR-HSE"": 0.009372328408062458, ""SR-HSE_drugbank_approved_percentile"": 39.929701230228474, ""SR-MMP"": 0.013628831133246422, ""SR-MMP_drugbank_approved_percentile"": 38.62917398945519, ""SR-p53"": 0.011442745104432106, ""SR-p53_drugbank_approved_percentile"": 32.12653778558875, ""Skin_Reaction"": 0.3757708668708801, ""Skin_Reaction_drugbank_approved_percentile"": 30.826010544815468, ""Solubility_AqSolDB"": -1.872026801109314, ""Solubility_AqSolDB_drugbank_approved_percentile"": 72.93497363796135, ""VDss_Lombardo"": 2.8428444862365723, ""VDss_Lombardo_drugbank_approved_percentile"": 61.82776801405976, ""hERG"": 0.08555525541305542, ""hERG_drugbank_approved_percentile"": 29.806678383128297, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 2.3064999999999998, ""logP_drugbank_approved_percentile"": 48.787346221441126, ""molecular_weight"": 193.24599999999998, ""molecular_weight_drugbank_approved_percentile"": 16.55536028119508, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 49.33, ""tpsa_drugbank_approved_percentile"": 30.087873462214414}"
GA_g2_0044,2,CCCCN(F)C(=O)c1ccccc1,GA_g1_0008,,CCCCNC(=O)c1ccccc1,mutation,"{""child_canonical_smiles"": ""CCCCN(F)C(=O)c1ccccc1"", ""operation"": ""mutation"", ""operator_detail"": ""add_9_to_atom_4"", ""parent_ids"": [""GA_g1_0008""], ""parent_smiles"": [""CCCCNC(=O)c1ccccc1""]}",evaluated,0.6763432689022136,2.2444971537394753,0.8682022696033258,high_CYP1A2_Veith;high_CYP2C19_Veith;high_Skin_Reaction,False,0.825207473165398,True,195.23700000000002,2.8134000000000015,20.310000000000002,0,1,4,1,"{""AMES"": 0.05161271616816521, ""AMES_drugbank_approved_percentile"": 13.637961335676627, ""BBB_Martins"": 0.9895921945571899, ""BBB_Martins_drugbank_approved_percentile"": 96.27416520210897, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8753606677055359, ""Bioavailability_Ma_drugbank_approved_percentile"": 70.08787346221442, ""CYP1A2_Veith"": 0.8476864099502563, ""CYP1A2_Veith_drugbank_approved_percentile"": 92.65377855887523, ""CYP2C19_Veith"": 0.7002642750740051, ""CYP2C19_Veith_drugbank_approved_percentile"": 91.77504393673111, ""CYP2C9_Substrate_CarbonMangels"": 0.2340860366821289, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 76.69595782073814, ""CYP2C9_Veith"": 0.22710347175598145, ""CYP2C9_Veith_drugbank_approved_percentile"": 77.36379613356767, ""CYP2D6_Substrate_CarbonMangels"": 0.18901017308235168, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 66.36203866432338, ""CYP2D6_Veith"": 0.027904311195015907, ""CYP2D6_Veith_drugbank_approved_percentile"": 40.31634446397189, ""CYP3A4_Substrate_CarbonMangels"": 0.45431604981422424, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 50.72056239015818, ""CYP3A4_Veith"": 0.020251337438821793, ""CYP3A4_Veith_drugbank_approved_percentile"": 40.21089630931459, ""Caco2_Wang"": -4.121813774108887, ""Caco2_Wang_drugbank_approved_percentile"": 96.66080843585237, ""Carcinogens_Lagunin"": 0.10183807462453842, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 30.861159929701234, ""Clearance_Hepatocyte_AZ"": 114.73237609863281, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 91.9859402460457, ""Clearance_Microsome_AZ"": 82.0023193359375, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 85.13181019332163, ""ClinTox"": 0.015024902299046516, ""ClinTox_drugbank_approved_percentile"": 10.017574692442883, ""DILI"": 0.42463770508766174, ""DILI_drugbank_approved_percentile"": 51.28295254833041, ""HIA_Hou"": 0.9999987483024597, ""HIA_Hou_drugbank_approved_percentile"": 97.15289982425308, ""Half_Life_Obach"": 11.667159080505371, ""Half_Life_Obach_drugbank_approved_percentile"": 43.02284710017575, ""HydrationFreeEnergy_FreeSolv"": -4.184654235839844, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 94.79789103690686, ""LD50_Zhu"": 2.4511513710021973, ""LD50_Zhu_drugbank_approved_percentile"": 50.86115992970124, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 2.4040322303771973, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 68.92794376098419, ""NIH_alert"": 1.0, ""NIH_alert_drugbank_approved_percentile"": 83.09314586994728, ""NR-AR"": 0.011669585481286049, ""NR-AR-LBD"": 0.0015378096140921116, ""NR-AR-LBD_drugbank_approved_percentile"": 9.033391915641477, ""NR-AR_drugbank_approved_percentile"": 22.530755711775047, ""NR-AhR"": 0.02168978936970234, ""NR-AhR_drugbank_approved_percentile"": 50.36906854130053, ""NR-Aromatase"": 0.010495150461792946, ""NR-Aromatase_drugbank_approved_percentile"": 40.98418277680141, ""NR-ER"": 0.10855529457330704, ""NR-ER-LBD"": 0.007800559047609568, ""NR-ER-LBD_drugbank_approved_percentile"": 28.681898066783834, ""NR-ER_drugbank_approved_percentile"": 60.73813708260106, ""NR-PPAR-gamma"": 0.00456758588552475, ""NR-PPAR-gamma_drugbank_approved_percentile"": 43.79613356766257, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9899907112121582, ""PAMPA_NCATS_drugbank_approved_percentile"": 97.15289982425308, ""PPBR_AZ"": 63.771995544433594, ""PPBR_AZ_drugbank_approved_percentile"": 39.82425307557118, ""Pgp_Broccatelli"": 0.028518419712781906, ""Pgp_Broccatelli_drugbank_approved_percentile"": 41.0896309314587, ""QED"": 0.6763432689022136, ""QED_drugbank_approved_percentile"": 71.17750439367312, ""SR-ARE"": 0.02710120752453804, ""SR-ARE_drugbank_approved_percentile"": 14.762741652021091, ""SR-ATAD5"": 0.0036285214591771364, ""SR-ATAD5_drugbank_approved_percentile"": 33.25131810193322, ""SR-HSE"": 0.01240047998726368, ""SR-HSE_drugbank_approved_percentile"": 45.30755711775044, ""SR-MMP"": 0.021424731239676476, ""SR-MMP_drugbank_approved_percentile"": 43.55008787346222, ""SR-p53"": 0.0025655427016317844, ""SR-p53_drugbank_approved_percentile"": 12.372583479789105, ""Skin_Reaction"": 0.6203486919403076, ""Skin_Reaction_drugbank_approved_percentile"": 63.23374340949034, ""Solubility_AqSolDB"": -2.849271297454834, ""Solubility_AqSolDB_drugbank_approved_percentile"": 55.32513181019333, ""VDss_Lombardo"": -0.97650545835495, ""VDss_Lombardo_drugbank_approved_percentile"": 25.940246045694202, ""hERG"": 0.1252622753381729, ""hERG_drugbank_approved_percentile"": 34.30579964850615, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 2.8134000000000015, ""logP_drugbank_approved_percentile"": 58.45342706502637, ""molecular_weight"": 195.23700000000002, ""molecular_weight_drugbank_approved_percentile"": 17.047451669595784, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 20.310000000000002, ""tpsa_drugbank_approved_percentile"": 10.579964850615115}"
GA_g2_0045,2,CC(C)OC(C)C,,GA_g1_0019;Acetanilide,CC(C)Oc1ccc(C(C)C(=O)O)cc1;CC(=O)Nc1ccccc1,crossover,"{""child_canonical_smiles"": ""CC(C)OC(C)C"", ""operation"": ""crossover"", ""operator_detail"": {""operator"": ""brics_crossover"", ""parent_fragment_counts"": [4, 3], ""selected_fragments"": [""[3*]O[3*]"", ""[8*]C(C)C(=O)O"", ""[4*]C(C)C""]}, ""parent_ids"": [""GA_g1_0019"", ""Acetanilide""], ""parent_smiles"": [""CC(C)Oc1ccc(C(C)C(=O)O)cc1"", ""CC(=O)Nc1ccccc1""]}",evaluated,0.5164411302422239,2.306029921365708,0.9386844331909541,high_Skin_Reaction,False,0.7985730019029934,False,102.17699999999999,1.8197999999999999,9.23,0,1,2,0,"{""AMES"": 0.22072383761405945, ""AMES_drugbank_approved_percentile"": 50.26362038664324, ""BBB_Martins"": 0.9899665713310242, ""BBB_Martins_drugbank_approved_percentile"": 96.48506151142355, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9693272709846497, ""Bioavailability_Ma_drugbank_approved_percentile"": 99.19156414762743, ""CYP1A2_Veith"": 0.18728341162204742, ""CYP1A2_Veith_drugbank_approved_percentile"": 64.21792618629175, ""CYP2C19_Veith"": 0.04047481343150139, ""CYP2C19_Veith_drugbank_approved_percentile"": 36.90685413005273, ""CYP2C9_Substrate_CarbonMangels"": 0.1814451813697815, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 65.62390158172232, ""CYP2C9_Veith"": 0.0018876254325732589, ""CYP2C9_Veith_drugbank_approved_percentile"": 13.251318101933217, ""CYP2D6_Substrate_CarbonMangels"": 0.39376145601272583, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 82.10896309314587, ""CYP2D6_Veith"": 0.004125270061194897, ""CYP2D6_Veith_drugbank_approved_percentile"": 13.11072056239016, ""CYP3A4_Substrate_CarbonMangels"": 0.40377503633499146, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 46.25659050966608, ""CYP3A4_Veith"": 0.0001948713616002351, ""CYP3A4_Veith_drugbank_approved_percentile"": 7.451669595782074, ""Caco2_Wang"": -3.8884544372558594, ""Caco2_Wang_drugbank_approved_percentile"": 99.15641476274166, ""Carcinogens_Lagunin"": 0.18855901062488556, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 56.13356766256591, ""Clearance_Hepatocyte_AZ"": 109.75604248046875, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 91.03690685413007, ""Clearance_Microsome_AZ"": 43.34152603149414, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 64.21792618629175, ""ClinTox"": 0.012866963632404804, ""ClinTox_drugbank_approved_percentile"": 8.611599297012303, ""DILI"": 0.15602028369903564, ""DILI_drugbank_approved_percentile"": 28.57644991212654, ""HIA_Hou"": 0.999983012676239, ""HIA_Hou_drugbank_approved_percentile"": 87.5219683655536, ""Half_Life_Obach"": 30.062707901000977, ""Half_Life_Obach_drugbank_approved_percentile"": 68.64674868189807, ""HydrationFreeEnergy_FreeSolv"": -0.7501872181892395, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 97.96133567662567, ""LD50_Zhu"": 1.3267494440078735, ""LD50_Zhu_drugbank_approved_percentile"": 2.706502636203867, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.1044018268585205, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 47.100175746924435, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.0037820860743522644, ""NR-AR-LBD"": 0.0008053513010963798, ""NR-AR-LBD_drugbank_approved_percentile"": 4.147627416520211, ""NR-AR_drugbank_approved_percentile"": 3.620386643233744, ""NR-AhR"": 0.0026362459175288677, ""NR-AhR_drugbank_approved_percentile"": 17.539543057996486, ""NR-Aromatase"": 0.00139425799716264, ""NR-Aromatase_drugbank_approved_percentile"": 14.165202108963094, ""NR-ER"": 0.0350847989320755, ""NR-ER-LBD"": 0.0024483557790517807, ""NR-ER-LBD_drugbank_approved_percentile"": 7.627416520210897, ""NR-ER_drugbank_approved_percentile"": 9.314586994727593, ""NR-PPAR-gamma"": 0.0013328870991244912, ""NR-PPAR-gamma_drugbank_approved_percentile"": 22.49560632688928, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9934921264648438, ""PAMPA_NCATS_drugbank_approved_percentile"": 98.66432337434095, ""PPBR_AZ"": 32.889862060546875, ""PPBR_AZ_drugbank_approved_percentile"": 16.660808435852374, ""Pgp_Broccatelli"": 0.0012477593263611197, ""Pgp_Broccatelli_drugbank_approved_percentile"": 16.028119507908613, ""QED"": 0.5164411302422239, ""QED_drugbank_approved_percentile"": 48.54130052724078, ""SR-ARE"": 0.009988423436880112, ""SR-ARE_drugbank_approved_percentile"": 3.655536028119508, ""SR-ATAD5"": 0.0008062410051934421, ""SR-ATAD5_drugbank_approved_percentile"": 12.79437609841828, ""SR-HSE"": 0.003275106195360422, ""SR-HSE_drugbank_approved_percentile"": 20.77328646748682, ""SR-MMP"": 0.00320914713665843, ""SR-MMP_drugbank_approved_percentile"": 23.550087873462218, ""SR-p53"": 0.0008023680420592427, ""SR-p53_drugbank_approved_percentile"": 4.7100175746924435, ""Skin_Reaction"": 0.7063155770301819, ""Skin_Reaction_drugbank_approved_percentile"": 73.77855887521969, ""Solubility_AqSolDB"": -1.2002894878387451, ""Solubility_AqSolDB_drugbank_approved_percentile"": 81.37082601054482, ""VDss_Lombardo"": 6.015275001525879, ""VDss_Lombardo_drugbank_approved_percentile"": 78.73462214411248, ""hERG"": 0.03305802121758461, ""hERG_drugbank_approved_percentile"": 19.472759226713535, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 1.8197999999999999, ""logP_drugbank_approved_percentile"": 41.89806678383129, ""molecular_weight"": 102.17699999999999, ""molecular_weight_drugbank_approved_percentile"": 4.077328646748683, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 9.23, ""tpsa_drugbank_approved_percentile"": 5.62390158172232}"
GA_g2_0046,2,O=C(Nc1ccccc1)c1ccccc1,,Acetanilide;GA_g1_0008,CC(=O)Nc1ccccc1;CCCCNC(=O)c1ccccc1,crossover,"{""child_canonical_smiles"": ""O=C(Nc1ccccc1)c1ccccc1"", ""operation"": ""crossover"", ""operator_detail"": {""operator"": ""brics_crossover"", ""parent_fragment_counts"": [3, 4], ""selected_fragments"": [""[5*]N[5*]"", ""[16*]c1ccccc1"", ""[1*]C([6*])=O""]}, ""parent_ids"": [""Acetanilide"", ""GA_g1_0008""], ""parent_smiles"": [""CC(=O)Nc1ccccc1"", ""CCCCNC(=O)c1ccccc1""]}",evaluated,0.7874913866928777,1.0574495523703487,0.8017109401903495,high_CYP1A2_Veith;high_CYP2C19_Veith;high_DILI;high_Skin_Reaction,False,0.8560469488597005,True,197.237,2.938900000000001,29.1,1,1,2,2,"{""AMES"": 0.11016173660755157, ""AMES_drugbank_approved_percentile"": 29.736379613356767, ""BBB_Martins"": 0.9513744115829468, ""BBB_Martins_drugbank_approved_percentile"": 78.73462214411248, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9200992584228516, ""Bioavailability_Ma_drugbank_approved_percentile"": 86.01054481546574, ""CYP1A2_Veith"": 0.9311696290969849, ""CYP1A2_Veith_drugbank_approved_percentile"": 96.2390158172232, ""CYP2C19_Veith"": 0.6423953175544739, ""CYP2C19_Veith_drugbank_approved_percentile"": 90.05272407732865, ""CYP2C9_Substrate_CarbonMangels"": 0.3468342423439026, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 92.091388400703, ""CYP2C9_Veith"": 0.292050302028656, ""CYP2C9_Veith_drugbank_approved_percentile"": 80.597539543058, ""CYP2D6_Substrate_CarbonMangels"": 0.13127069175243378, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 56.695957820738144, ""CYP2D6_Veith"": 0.05391349643468857, ""CYP2D6_Veith_drugbank_approved_percentile"": 50.43936731107206, ""CYP3A4_Substrate_CarbonMangels"": 0.37966156005859375, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 44.288224956063274, ""CYP3A4_Veith"": 0.02234862558543682, ""CYP3A4_Veith_drugbank_approved_percentile"": 41.511423550087876, ""Caco2_Wang"": -4.409020900726318, ""Caco2_Wang_drugbank_approved_percentile"": 87.31107205623903, ""Carcinogens_Lagunin"": 0.1284445971250534, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 39.613356766256594, ""Clearance_Hepatocyte_AZ"": 103.79142761230469, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 89.20913884007031, ""Clearance_Microsome_AZ"": 55.878639221191406, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 72.72407732864676, ""ClinTox"": 0.03379707783460617, ""ClinTox_drugbank_approved_percentile"": 22.1792618629174, ""DILI"": 0.7826849818229675, ""DILI_drugbank_approved_percentile"": 71.14235500878735, ""HIA_Hou"": 0.9999910593032837, ""HIA_Hou_drugbank_approved_percentile"": 90.82601054481547, ""Half_Life_Obach"": 20.765056610107422, ""Half_Life_Obach_drugbank_approved_percentile"": 59.08611599297013, ""HydrationFreeEnergy_FreeSolv"": -7.790346622467041, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 84.92091388400704, ""LD50_Zhu"": 1.8320229053497314, ""LD50_Zhu_drugbank_approved_percentile"": 15.395430579964852, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 2.6676700115203857, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 73.81370826010546, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.0324862077832222, ""NR-AR-LBD"": 0.00484918849542737, ""NR-AR-LBD_drugbank_approved_percentile"": 27.029876977152902, ""NR-AR_drugbank_approved_percentile"": 59.824253075571185, ""NR-AhR"": 0.2334924042224884, ""NR-AhR_drugbank_approved_percentile"": 83.47978910369069, ""NR-Aromatase"": 0.024455374106764793, ""NR-Aromatase_drugbank_approved_percentile"": 53.00527240773287, ""NR-ER"": 0.42579323053359985, ""NR-ER-LBD"": 0.05109415575861931, ""NR-ER-LBD_drugbank_approved_percentile"": 75.81722319859404, ""NR-ER_drugbank_approved_percentile"": 94.30579964850617, ""NR-PPAR-gamma"": 0.02247432991862297, ""NR-PPAR-gamma_drugbank_approved_percentile"": 69.87697715289983, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9571946859359741, ""PAMPA_NCATS_drugbank_approved_percentile"": 81.6871704745167, ""PPBR_AZ"": 80.56057739257812, ""PPBR_AZ_drugbank_approved_percentile"": 56.41476274165203, ""Pgp_Broccatelli"": 0.10751470178365707, ""Pgp_Broccatelli_drugbank_approved_percentile"": 53.70826010544816, ""QED"": 0.7874913866928777, ""QED_drugbank_approved_percentile"": 87.31107205623903, ""SR-ARE"": 0.13937756419181824, ""SR-ARE_drugbank_approved_percentile"": 52.40773286467487, ""SR-ATAD5"": 0.0377344973385334, ""SR-ATAD5_drugbank_approved_percentile"": 73.39191564147627, ""SR-HSE"": 0.022410541772842407, ""SR-HSE_drugbank_approved_percentile"": 57.15289982425308, ""SR-MMP"": 0.28189507126808167, ""SR-MMP_drugbank_approved_percentile"": 78.10193321616872, ""SR-p53"": 0.02470073476433754, ""SR-p53_drugbank_approved_percentile"": 46.29173989455185, ""Skin_Reaction"": 0.6224934458732605, ""Skin_Reaction_drugbank_approved_percentile"": 63.47978910369069, ""Solubility_AqSolDB"": -3.42364764213562, ""Solubility_AqSolDB_drugbank_approved_percentile"": 43.831282952548335, ""VDss_Lombardo"": 0.7497481107711792, ""VDss_Lombardo_drugbank_approved_percentile"": 43.09314586994728, ""hERG"": 0.2033524066209793, ""hERG_drugbank_approved_percentile"": 42.6713532513181, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.938900000000001, ""logP_drugbank_approved_percentile"": 60.35149384885765, ""molecular_weight"": 197.237, ""molecular_weight_drugbank_approved_percentile"": 17.223198594024606, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 29.1, ""tpsa_drugbank_approved_percentile"": 14.253075571177506}"
GA_g2_0047,2,CC(C)Cc1cc(O)c(C(C)C(=O)O)c(O)c1,GA_g1_0004,,CC(C)Cc1ccc(C(C)C(=O)O)c(O)c1,mutation,"{""child_canonical_smiles"": ""CC(C)Cc1cc(O)c(C(C)C(=O)O)c(O)c1"", ""operation"": ""mutation"", ""operator_detail"": ""add_8_to_atom_6"", ""parent_ids"": [""GA_g1_0004""], ""parent_smiles"": [""CC(C)Cc1ccc(C(C)C(=O)O)c(O)c1""]}",evaluated,0.7526637121923904,2.8573395828298445,0.8726383818796387,low_PAMPA_NCATS,False,0.8292604337042172,True,238.283,2.4844,77.76,3,3,4,1,"{""AMES"": 0.029907429590821266, ""AMES_drugbank_approved_percentile"": 7.978910369068542, ""BBB_Martins"": 0.2739413380622864, ""BBB_Martins_drugbank_approved_percentile"": 17.293497363796135, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.796892523765564, ""Bioavailability_Ma_drugbank_approved_percentile"": 49.98242530755712, ""CYP1A2_Veith"": 0.09926354885101318, ""CYP1A2_Veith_drugbank_approved_percentile"": 55.465729349736385, ""CYP2C19_Veith"": 0.17153441905975342, ""CYP2C19_Veith_drugbank_approved_percentile"": 62.07381370826011, ""CYP2C9_Substrate_CarbonMangels"": 0.2695625424385071, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 83.2688927943761, ""CYP2C9_Veith"": 0.17672142386436462, ""CYP2C9_Veith_drugbank_approved_percentile"": 73.74340949033393, ""CYP2D6_Substrate_CarbonMangels"": 0.06091414764523506, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 33.919156414762746, ""CYP2D6_Veith"": 0.05603712052106857, ""CYP2D6_Veith_drugbank_approved_percentile"": 50.82601054481547, ""CYP3A4_Substrate_CarbonMangels"": 0.29690542817115784, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 37.188049209138846, ""CYP3A4_Veith"": 0.026128744706511497, ""CYP3A4_Veith_drugbank_approved_percentile"": 42.91739894551846, ""Caco2_Wang"": -5.122193813323975, ""Caco2_Wang_drugbank_approved_percentile"": 39.5079086115993, ""Carcinogens_Lagunin"": 0.2137831151485443, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 62.49560632688929, ""Clearance_Hepatocyte_AZ"": 31.791194915771484, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 50.12302284710018, ""Clearance_Microsome_AZ"": 18.22392463684082, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 42.6713532513181, ""ClinTox"": 0.07537756860256195, ""ClinTox_drugbank_approved_percentile"": 42.56590509666081, ""DILI"": 0.43360868096351624, ""DILI_drugbank_approved_percentile"": 51.880492091388405, ""HIA_Hou"": 0.9533498883247375, ""HIA_Hou_drugbank_approved_percentile"": 31.107205623901585, ""Half_Life_Obach"": -24.949298858642578, ""Half_Life_Obach_drugbank_approved_percentile"": 1.124780316344464, ""HydrationFreeEnergy_FreeSolv"": -11.933609008789062, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 55.53602811950791, ""LD50_Zhu"": 2.7585785388946533, ""LD50_Zhu_drugbank_approved_percentile"": 69.45518453427066, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.8872110247612, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 44.00702987697716, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.01989295706152916, ""NR-AR-LBD"": 0.00472964346408844, ""NR-AR-LBD_drugbank_approved_percentile"": 26.60808435852373, ""NR-AR_drugbank_approved_percentile"": 40.28119507908612, ""NR-AhR"": 0.04818827286362648, ""NR-AhR_drugbank_approved_percentile"": 62.17926186291741, ""NR-Aromatase"": 0.028871258720755577, ""NR-Aromatase_drugbank_approved_percentile"": 55.07908611599297, ""NR-ER"": 0.15760523080825806, ""NR-ER-LBD"": 0.08506849408149719, ""NR-ER-LBD_drugbank_approved_percentile"": 84.3585237258348, ""NR-ER_drugbank_approved_percentile"": 76.69595782073814, ""NR-PPAR-gamma"": 0.04947178065776825, ""NR-PPAR-gamma_drugbank_approved_percentile"": 79.75395430579965, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.3242661654949188, ""PAMPA_NCATS_drugbank_approved_percentile"": 27.065026362038665, ""PPBR_AZ"": 77.25122833251953, ""PPBR_AZ_drugbank_approved_percentile"": 53.18101933216169, ""Pgp_Broccatelli"": 0.03622400388121605, ""Pgp_Broccatelli_drugbank_approved_percentile"": 42.84710017574693, ""QED"": 0.7526637121923904, ""QED_drugbank_approved_percentile"": 82.74165202108964, ""SR-ARE"": 0.10720306634902954, ""SR-ARE_drugbank_approved_percentile"": 45.9402460456942, ""SR-ATAD5"": 0.010549230501055717, ""SR-ATAD5_drugbank_approved_percentile"": 52.37258347978911, ""SR-HSE"": 0.030889466404914856, ""SR-HSE_drugbank_approved_percentile"": 62.81195079086117, ""SR-MMP"": 0.1206979751586914, ""SR-MMP_drugbank_approved_percentile"": 66.88927943760984, ""SR-p53"": 0.02861976996064186, ""SR-p53_drugbank_approved_percentile"": 49.595782073813716, ""Skin_Reaction"": 0.3781788945198059, ""Skin_Reaction_drugbank_approved_percentile"": 31.142355008787348, ""Solubility_AqSolDB"": -2.201127052307129, ""Solubility_AqSolDB_drugbank_approved_percentile"": 67.66256590509667, ""VDss_Lombardo"": 0.5034310221672058, ""VDss_Lombardo_drugbank_approved_percentile"": 39.96485061511424, ""hERG"": 0.12472017109394073, ""hERG_drugbank_approved_percentile"": 34.27065026362039, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 3.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 78.20738137082601, ""logP"": 2.4844, ""logP_drugbank_approved_percentile"": 52.16168717047452, ""molecular_weight"": 238.283, ""molecular_weight_drugbank_approved_percentile"": 24.253075571177508, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 77.76, ""tpsa_drugbank_approved_percentile"": 52.53075571177505}"
GA_g2_0048,2,Cc1cc(OC(C)C)ccc1C(C)C(=O)O,GA_g1_0019,,CC(C)Oc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""Cc1cc(OC(C)C)ccc1C(C)C(=O)O"", ""operation"": ""mutation"", ""operator_detail"": ""add_6_to_atom_6"", ""parent_ids"": [""GA_g1_0019""], ""parent_smiles"": [""CC(C)Oc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.851471779378459,2.458977919894064,0.8983757469320187,high_DILI,False,0.8766098665225215,True,222.284,2.970320000000001,46.53,1,2,4,1,"{""AMES"": 0.019314337521791458, ""AMES_drugbank_approved_percentile"": 5.413005272407734, ""BBB_Martins"": 0.48029986023902893, ""BBB_Martins_drugbank_approved_percentile"": 31.353251318101936, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9254648089408875, ""Bioavailability_Ma_drugbank_approved_percentile"": 88.29525483304043, ""CYP1A2_Veith"": 0.06428506225347519, ""CYP1A2_Veith_drugbank_approved_percentile"": 49.77152899824254, ""CYP2C19_Veith"": 0.11902608722448349, ""CYP2C19_Veith_drugbank_approved_percentile"": 54.93848857644992, ""CYP2C9_Substrate_CarbonMangels"": 0.47446775436401367, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 97.75043936731107, ""CYP2C9_Veith"": 0.12383389472961426, ""CYP2C9_Veith_drugbank_approved_percentile"": 68.7170474516696, ""CYP2D6_Substrate_CarbonMangels"": 0.1227487325668335, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 53.70826010544816, ""CYP2D6_Veith"": 0.021807808429002762, ""CYP2D6_Veith_drugbank_approved_percentile"": 36.203866432337435, ""CYP3A4_Substrate_CarbonMangels"": 0.43221157789230347, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 48.89279437609842, ""CYP3A4_Veith"": 0.013243729248642921, ""CYP3A4_Veith_drugbank_approved_percentile"": 37.01230228471002, ""Caco2_Wang"": -4.57309627532959, ""Caco2_Wang_drugbank_approved_percentile"": 76.09841827768015, ""Carcinogens_Lagunin"": 0.26027384400367737, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 70.61511423550088, ""Clearance_Hepatocyte_AZ"": 24.413745880126953, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 43.02284710017575, ""Clearance_Microsome_AZ"": 0.04749030992388725, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 24.393673110720563, ""ClinTox"": 0.061134517192840576, ""ClinTox_drugbank_approved_percentile"": 36.836555360281196, ""DILI"": 0.606751561164856, ""DILI_drugbank_approved_percentile"": 60.73813708260106, ""HIA_Hou"": 0.9904467463493347, ""HIA_Hou_drugbank_approved_percentile"": 39.96485061511424, ""Half_Life_Obach"": -11.7422513961792, ""Half_Life_Obach_drugbank_approved_percentile"": 6.362038664323375, ""HydrationFreeEnergy_FreeSolv"": -8.331992149353027, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 81.58172231985941, ""LD50_Zhu"": 2.5042667388916016, ""LD50_Zhu_drugbank_approved_percentile"": 54.059753954305805, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.5087579488754272, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 38.66432337434095, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.016812320798635483, ""NR-AR-LBD"": 0.00510362908244133, ""NR-AR-LBD_drugbank_approved_percentile"": 28.611599297012305, ""NR-AR_drugbank_approved_percentile"": 34.72759226713533, ""NR-AhR"": 0.015593839809298515, ""NR-AhR_drugbank_approved_percentile"": 46.0456942003515, ""NR-Aromatase"": 0.022133376449346542, ""NR-Aromatase_drugbank_approved_percentile"": 51.70474516695958, ""NR-ER"": 0.09342565387487411, ""NR-ER-LBD"": 0.0352429524064064, ""NR-ER-LBD_drugbank_approved_percentile"": 67.34622144112478, ""NR-ER_drugbank_approved_percentile"": 53.32161687170475, ""NR-PPAR-gamma"": 0.11756384372711182, ""NR-PPAR-gamma_drugbank_approved_percentile"": 89.8066783831283, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.707999587059021, ""PAMPA_NCATS_drugbank_approved_percentile"": 44.42882249560633, ""PPBR_AZ"": 77.64053344726562, ""PPBR_AZ_drugbank_approved_percentile"": 53.67311072056239, ""Pgp_Broccatelli"": 0.06568379700183868, ""Pgp_Broccatelli_drugbank_approved_percentile"": 48.68189806678384, ""QED"": 0.851471779378459, ""QED_drugbank_approved_percentile"": 95.2548330404218, ""SR-ARE"": 0.08956597745418549, ""SR-ARE_drugbank_approved_percentile"": 40.98418277680141, ""SR-ATAD5"": 0.0062649426981806755, ""SR-ATAD5_drugbank_approved_percentile"": 42.03866432337434, ""SR-HSE"": 0.018741821870207787, ""SR-HSE_drugbank_approved_percentile"": 53.427065026362044, ""SR-MMP"": 0.0914885401725769, ""SR-MMP_drugbank_approved_percentile"": 63.09314586994728, ""SR-p53"": 0.023099899291992188, ""SR-p53_drugbank_approved_percentile"": 44.88576449912127, ""Skin_Reaction"": 0.36996978521347046, ""Skin_Reaction_drugbank_approved_percentile"": 30.298769771529003, ""Solubility_AqSolDB"": -2.3765320777893066, ""Solubility_AqSolDB_drugbank_approved_percentile"": 64.14762741652022, ""VDss_Lombardo"": -1.4220280647277832, ""VDss_Lombardo_drugbank_approved_percentile"": 22.49560632688928, ""hERG"": 0.10740475356578827, ""hERG_drugbank_approved_percentile"": 32.23198594024605, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.970320000000001, ""logP_drugbank_approved_percentile"": 60.77328646748683, ""molecular_weight"": 222.284, ""molecular_weight_drugbank_approved_percentile"": 21.300527240773288, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 46.53, ""tpsa_drugbank_approved_percentile"": 28.26010544815466}"
GA_g3_0049,3,CCC=NC(=O)c1ccccc1,N-Propylbenzamide,,CCCNC(=O)c1ccccc1,mutation,"{""child_canonical_smiles"": ""CCC=NC(=O)c1ccccc1"", ""operation"": ""mutation"", ""operator_detail"": ""bond_2_3_to_DOUBLE"", ""parent_ids"": [""N-Propylbenzamide""], ""parent_smiles"": [""CCCNC(=O)c1ccccc1""]}",evaluated,0.6118082592831384,2.2641573985119106,0.89576831428955,high_CYP1A2_Veith;high_DILI;high_Skin_Reaction,False,0.8209323229590846,True,161.20399999999998,2.3076000000000008,29.43,0,1,2,1,"{""AMES"": 0.1309015452861786, ""AMES_drugbank_approved_percentile"": 34.13005272407733, ""BBB_Martins"": 0.970195472240448, ""BBB_Martins_drugbank_approved_percentile"": 85.5536028119508, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.9507433176040649, ""Bioavailability_Ma_drugbank_approved_percentile"": 95.95782073813709, ""CYP1A2_Veith"": 0.6753045916557312, ""CYP1A2_Veith_drugbank_approved_percentile"": 86.67838312829527, ""CYP2C19_Veith"": 0.16136041283607483, ""CYP2C19_Veith_drugbank_approved_percentile"": 60.98418277680141, ""CYP2C9_Substrate_CarbonMangels"": 0.33404502272605896, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 91.03690685413007, ""CYP2C9_Veith"": 0.041059453040361404, ""CYP2C9_Veith_drugbank_approved_percentile"": 52.68892794376099, ""CYP2D6_Substrate_CarbonMangels"": 0.1728963851928711, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 64.18277680140598, ""CYP2D6_Veith"": 0.005915474612265825, ""CYP2D6_Veith_drugbank_approved_percentile"": 17.996485061511425, ""CYP3A4_Substrate_CarbonMangels"": 0.3378855288028717, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 40.84358523725835, ""CYP3A4_Veith"": 0.002405061386525631, ""CYP3A4_Veith_drugbank_approved_percentile"": 23.33919156414763, ""Caco2_Wang"": -4.133994102478027, ""Caco2_Wang_drugbank_approved_percentile"": 96.4499121265378, ""Carcinogens_Lagunin"": 0.17498311400413513, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 52.75922671353252, ""Clearance_Hepatocyte_AZ"": 104.0238265991211, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 89.42003514938489, ""Clearance_Microsome_AZ"": 58.00355911254883, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 73.77855887521969, ""ClinTox"": 0.02282434143126011, ""ClinTox_drugbank_approved_percentile"": 14.200351493848858, ""DILI"": 0.6700750589370728, ""DILI_drugbank_approved_percentile"": 64.00702987697716, ""HIA_Hou"": 0.9999771118164062, ""HIA_Hou_drugbank_approved_percentile"": 85.83479789103691, ""Half_Life_Obach"": 4.9980597496032715, ""Half_Life_Obach_drugbank_approved_percentile"": 31.07205623901582, ""HydrationFreeEnergy_FreeSolv"": -5.579861640930176, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 92.091388400703, ""LD50_Zhu"": 2.0150716304779053, ""LD50_Zhu_drugbank_approved_percentile"": 24.253075571177508, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.8602302074432373, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 59.40246045694201, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.013144525699317455, ""NR-AR-LBD"": 0.004272309131920338, ""NR-AR-LBD_drugbank_approved_percentile"": 24.56942003514939, ""NR-AR_drugbank_approved_percentile"": 26.22144112478032, ""NR-AhR"": 0.04061565548181534, ""NR-AhR_drugbank_approved_percentile"": 59.40246045694201, ""NR-Aromatase"": 0.00420210650190711, ""NR-Aromatase_drugbank_approved_percentile"": 27.592267135325134, ""NR-ER"": 0.10661405324935913, ""NR-ER-LBD"": 0.006888539995998144, ""NR-ER-LBD_drugbank_approved_percentile"": 25.237258347978912, ""NR-ER_drugbank_approved_percentile"": 59.824253075571185, ""NR-PPAR-gamma"": 0.00786869041621685, ""NR-PPAR-gamma_drugbank_approved_percentile"": 53.70826010544816, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9758016467094421, ""PAMPA_NCATS_drugbank_approved_percentile"": 90.896309314587, ""PPBR_AZ"": 63.89892578125, ""PPBR_AZ_drugbank_approved_percentile"": 39.929701230228474, ""Pgp_Broccatelli"": 0.0072427913546562195, ""Pgp_Broccatelli_drugbank_approved_percentile"": 30.404217926186295, ""QED"": 0.6118082592831384, ""QED_drugbank_approved_percentile"": 61.511423550087876, ""SR-ARE"": 0.03363468497991562, ""SR-ARE_drugbank_approved_percentile"": 18.629173989455186, ""SR-ATAD5"": 0.010142480954527855, ""SR-ATAD5_drugbank_approved_percentile"": 51.3884007029877, ""SR-HSE"": 0.009230813011527061, ""SR-HSE_drugbank_approved_percentile"": 39.613356766256594, ""SR-MMP"": 0.015926524996757507, ""SR-MMP_drugbank_approved_percentile"": 40.07029876977153, ""SR-p53"": 0.006018853280693293, ""SR-p53_drugbank_approved_percentile"": 22.776801405975398, ""Skin_Reaction"": 0.5497196912765503, ""Skin_Reaction_drugbank_approved_percentile"": 53.95430579964851, ""Solubility_AqSolDB"": -2.314128875732422, ""Solubility_AqSolDB_drugbank_approved_percentile"": 65.20210896309315, ""VDss_Lombardo"": -1.5412061214447021, ""VDss_Lombardo_drugbank_approved_percentile"": 21.370826010544818, ""hERG"": 0.040426816791296005, ""hERG_drugbank_approved_percentile"": 21.61687170474517, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 2.3076000000000008, ""logP_drugbank_approved_percentile"": 48.787346221441126, ""molecular_weight"": 161.20399999999998, ""molecular_weight_drugbank_approved_percentile"": 11.423550087873464, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 29.43, ""tpsa_drugbank_approved_percentile"": 14.376098418277682}"
GA_g3_0050,3,c1ccc(Oc2ccccc2)cc1,,GA_g1_0019;GA_g1_0024,CC(C)Oc1ccc(C(C)C(=O)O)cc1;O=C(NCCCO)c1ccccc1,crossover,"{""child_canonical_smiles"": ""c1ccc(Oc2ccccc2)cc1"", ""operation"": ""crossover"", ""operator_detail"": {""operator"": ""brics_crossover"", ""parent_fragment_counts"": [4, 4], ""selected_fragments"": [""[16*]c1ccccc1"", ""[3*]O[3*]"", ""[5*]N[5*]""]}, ""parent_ids"": [""GA_g1_0019"", ""GA_g1_0024""], ""parent_smiles"": [""CC(C)Oc1ccc(C(C)C(=O)O)cc1"", ""O=C(NCCCO)c1ccccc1""]}",evaluated,0.6700363845267113,1.0553403606727105,0.8453996498482647,high_CYP1A2_Veith;high_CYP2C19_Veith;high_Skin_Reaction,False,0.8380683729891549,False,170.21099999999998,3.478900000000001,9.23,0,1,2,2,"{""AMES"": 0.0647113174200058, ""AMES_drugbank_approved_percentile"": 17.820738137082603, ""BBB_Martins"": 0.9926881790161133, ""BBB_Martins_drugbank_approved_percentile"": 97.89103690685414, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8958958387374878, ""Bioavailability_Ma_drugbank_approved_percentile"": 77.4340949033392, ""CYP1A2_Veith"": 0.9720786213874817, ""CYP1A2_Veith_drugbank_approved_percentile"": 98.31282952548331, ""CYP2C19_Veith"": 0.8553417325019836, ""CYP2C19_Veith_drugbank_approved_percentile"": 96.2390158172232, ""CYP2C9_Substrate_CarbonMangels"": 0.21740588545799255, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 73.81370826010546, ""CYP2C9_Veith"": 0.23052558302879333, ""CYP2C9_Veith_drugbank_approved_percentile"": 77.57469244288225, ""CYP2D6_Substrate_CarbonMangels"": 0.13347285985946655, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 57.188049209138846, ""CYP2D6_Veith"": 0.04305589199066162, ""CYP2D6_Veith_drugbank_approved_percentile"": 46.85413005272408, ""CYP3A4_Substrate_CarbonMangels"": 0.33684974908828735, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 40.63268892794377, ""CYP3A4_Veith"": 0.012523382902145386, ""CYP3A4_Veith_drugbank_approved_percentile"": 36.555360281195085, ""Caco2_Wang"": -4.155436038970947, ""Caco2_Wang_drugbank_approved_percentile"": 96.27416520210897, ""Carcinogens_Lagunin"": 0.058072954416275024, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 18.383128295254835, ""Clearance_Hepatocyte_AZ"": 136.1656951904297, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 96.02811950790861, ""Clearance_Microsome_AZ"": 79.13203430175781, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 83.83128295254834, ""ClinTox"": 0.005345311481505632, ""ClinTox_drugbank_approved_percentile"": 4.6045694200351495, ""DILI"": 0.42269033193588257, ""DILI_drugbank_approved_percentile"": 51.17750439367312, ""HIA_Hou"": 1.0, ""HIA_Hou_drugbank_approved_percentile"": 99.84182776801407, ""Half_Life_Obach"": 17.60491943359375, ""Half_Life_Obach_drugbank_approved_percentile"": 53.95430579964851, ""HydrationFreeEnergy_FreeSolv"": -2.60241436958313, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 96.66080843585237, ""LD50_Zhu"": 1.7108135223388672, ""LD50_Zhu_drugbank_approved_percentile"": 10.93145869947276, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 3.248666763305664, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 84.14762741652022, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.012407627888023853, ""NR-AR-LBD"": 0.0005849848967045546, ""NR-AR-LBD_drugbank_approved_percentile"": 2.8471001757469248, ""NR-AR_drugbank_approved_percentile"": 24.67486818980668, ""NR-AhR"": 0.02636321820318699, ""NR-AhR_drugbank_approved_percentile"": 53.427065026362044, ""NR-Aromatase"": 0.010491816326975822, ""NR-Aromatase_drugbank_approved_percentile"": 40.98418277680141, ""NR-ER"": 0.27009305357933044, ""NR-ER-LBD"": 0.01775452308356762, ""NR-ER-LBD_drugbank_approved_percentile"": 51.247803163444644, ""NR-ER_drugbank_approved_percentile"": 88.99824253075572, ""NR-PPAR-gamma"": 0.004853376187384129, ""NR-PPAR-gamma_drugbank_approved_percentile"": 45.026362038664324, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9892066121101379, ""PAMPA_NCATS_drugbank_approved_percentile"": 96.90685413005274, ""PPBR_AZ"": 86.17054748535156, ""PPBR_AZ_drugbank_approved_percentile"": 63.09314586994728, ""Pgp_Broccatelli"": 0.036911122500896454, ""Pgp_Broccatelli_drugbank_approved_percentile"": 42.95254833040422, ""QED"": 0.6700363845267113, ""QED_drugbank_approved_percentile"": 70.08787346221442, ""SR-ARE"": 0.032382212579250336, ""SR-ARE_drugbank_approved_percentile"": 17.680140597539545, ""SR-ATAD5"": 0.003113107057288289, ""SR-ATAD5_drugbank_approved_percentile"": 30.68541300527241, ""SR-HSE"": 0.011517391540110111, ""SR-HSE_drugbank_approved_percentile"": 43.831282952548335, ""SR-MMP"": 0.0699409618973732, ""SR-MMP_drugbank_approved_percentile"": 59.507908611599305, ""SR-p53"": 0.0023370194248855114, ""SR-p53_drugbank_approved_percentile"": 11.423550087873464, ""Skin_Reaction"": 0.742798924446106, ""Skin_Reaction_drugbank_approved_percentile"": 77.96133567662567, ""Solubility_AqSolDB"": -3.880387544631958, ""Solubility_AqSolDB_drugbank_approved_percentile"": 34.76274165202109, ""VDss_Lombardo"": 1.8649402856826782, ""VDss_Lombardo_drugbank_approved_percentile"": 54.20035149384886, ""hERG"": 0.1534174382686615, ""hERG_drugbank_approved_percentile"": 37.82073813708261, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 3.478900000000001, ""logP_drugbank_approved_percentile"": 68.96309314586995, ""molecular_weight"": 170.21099999999998, ""molecular_weight_drugbank_approved_percentile"": 12.829525483304044, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 9.23, ""tpsa_drugbank_approved_percentile"": 5.62390158172232}"
GA_g3_0051,3,Cc1cc(C(C)C(=O)O)ccc1C(C)C(=O)O,,GA_g2_0048;GA_g2_0031,Cc1cc(OC(C)C)ccc1C(C)C(=O)O;NCCNC(=O)c1ccccc1,crossover,"{""child_canonical_smiles"": ""Cc1cc(C(C)C(=O)O)ccc1C(C)C(=O)O"", ""operation"": ""crossover"", ""operator_detail"": {""operator"": ""brics_crossover"", ""parent_fragment_counts"": [4, 4], ""selected_fragments"": [""[8*]C(C)C(=O)O"", ""[16*]c1ccc([16*])c(C)c1"", ""[4*]C(C)C""]}, ""parent_ids"": [""GA_g2_0048"", ""GA_g2_0031""], ""parent_smiles"": [""Cc1cc(OC(C)C)ccc1C(C)C(=O)O"", ""NCCNC(=O)c1ccccc1""]}",evaluated,0.841151614505925,2.86545265480904,0.8985188830023011,low_PAMPA_NCATS,False,0.8628032716772658,True,236.267,2.37122,74.6,2,2,4,1,"{""AMES"": 0.01508724968880415, ""AMES_drugbank_approved_percentile"": 3.9015817223198597, ""BBB_Martins"": 0.23345080018043518, ""BBB_Martins_drugbank_approved_percentile"": 15.114235500878737, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8204011917114258, ""Bioavailability_Ma_drugbank_approved_percentile"": 55.39543057996485, ""CYP1A2_Veith"": 0.002092027571052313, ""CYP1A2_Veith_drugbank_approved_percentile"": 18.277680140597543, ""CYP2C19_Veith"": 0.024382421746850014, ""CYP2C19_Veith_drugbank_approved_percentile"": 28.224956063268895, ""CYP2C9_Substrate_CarbonMangels"": 0.19186356663703918, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 68.04920913884007, ""CYP2C9_Veith"": 0.03841307759284973, ""CYP2C9_Veith_drugbank_approved_percentile"": 51.423550087873465, ""CYP2D6_Substrate_CarbonMangels"": 0.008458966389298439, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 11.985940246045695, ""CYP2D6_Veith"": 0.005712510552257299, ""CYP2D6_Veith_drugbank_approved_percentile"": 17.398945518453427, ""CYP3A4_Substrate_CarbonMangels"": 0.10962039232254028, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 16.660808435852374, ""CYP3A4_Veith"": 0.0015360803809016943, ""CYP3A4_Veith_drugbank_approved_percentile"": 20.984182776801408, ""Caco2_Wang"": -5.291564464569092, ""Caco2_Wang_drugbank_approved_percentile"": 31.107205623901585, ""Carcinogens_Lagunin"": 0.26912733912467957, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 72.47803163444641, ""Clearance_Hepatocyte_AZ"": -18.246097564697266, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 5.6942003514938495, ""Clearance_Microsome_AZ"": -20.90142822265625, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 7.803163444639719, ""ClinTox"": 0.07411311566829681, ""ClinTox_drugbank_approved_percentile"": 42.1792618629174, ""DILI"": 0.4478395879268646, ""DILI_drugbank_approved_percentile"": 52.513181019332166, ""HIA_Hou"": 0.7386484742164612, ""HIA_Hou_drugbank_approved_percentile"": 20.632688927943764, ""Half_Life_Obach"": -1.4999971389770508, ""Half_Life_Obach_drugbank_approved_percentile"": 19.789103690685415, ""HydrationFreeEnergy_FreeSolv"": -13.77960205078125, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 42.91739894551846, ""LD50_Zhu"": 2.695990800857544, ""LD50_Zhu_drugbank_approved_percentile"": 65.65905096660809, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -1.5870059728622437, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 11.458699472759228, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.019734108820557594, ""NR-AR-LBD"": 0.00376194529235363, ""NR-AR-LBD_drugbank_approved_percentile"": 21.33567662565905, ""NR-AR_drugbank_approved_percentile"": 39.82425307557118, ""NR-AhR"": 0.0023814046289771795, ""NR-AhR_drugbank_approved_percentile"": 16.379613356766257, ""NR-Aromatase"": 0.002419983269646764, ""NR-Aromatase_drugbank_approved_percentile"": 20.949033391915645, ""NR-ER"": 0.05734176188707352, ""NR-ER-LBD"": 0.018742937594652176, ""NR-ER-LBD_drugbank_approved_percentile"": 53.145869947275926, ""NR-ER_drugbank_approved_percentile"": 27.87346221441125, ""NR-PPAR-gamma"": 0.01716817542910576, ""NR-PPAR-gamma_drugbank_approved_percentile"": 65.86994727592268, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.0347134992480278, ""PAMPA_NCATS_drugbank_approved_percentile"": 12.196836555360282, ""PPBR_AZ"": 61.665733337402344, ""PPBR_AZ_drugbank_approved_percentile"": 37.644991212653785, ""Pgp_Broccatelli"": 0.004243738483637571, ""Pgp_Broccatelli_drugbank_approved_percentile"": 25.729349736379614, ""QED"": 0.841151614505925, ""QED_drugbank_approved_percentile"": 94.0597539543058, ""SR-ARE"": 0.035796672105789185, ""SR-ARE_drugbank_approved_percentile"": 19.68365553602812, ""SR-ATAD5"": 0.001914850203320384, ""SR-ATAD5_drugbank_approved_percentile"": 23.51493848857645, ""SR-HSE"": 0.0066247181966900826, ""SR-HSE_drugbank_approved_percentile"": 32.89982425307557, ""SR-MMP"": 0.001795041374862194, ""SR-MMP_drugbank_approved_percentile"": 17.609841827768015, ""SR-p53"": 0.009743446484208107, ""SR-p53_drugbank_approved_percentile"": 29.490333919156416, ""Skin_Reaction"": 0.26153117418289185, ""Skin_Reaction_drugbank_approved_percentile"": 16.660808435852374, ""Solubility_AqSolDB"": -1.9625790119171143, ""Solubility_AqSolDB_drugbank_approved_percentile"": 71.91564147627417, ""VDss_Lombardo"": -4.986105918884277, ""VDss_Lombardo_drugbank_approved_percentile"": 3.3743409490333924, ""hERG"": 0.012249955907464027, ""hERG_drugbank_approved_percentile"": 7.486818980667839, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 2.37122, ""logP_drugbank_approved_percentile"": 50.12302284710018, ""molecular_weight"": 236.267, ""molecular_weight_drugbank_approved_percentile"": 23.72583479789104, ""stereo_centers"": 2.0, ""stereo_centers_drugbank_approved_percentile"": 69.84182776801407, ""tpsa"": 74.6, ""tpsa_drugbank_approved_percentile"": 49.96485061511424}"
GA_g3_0052,3,CC(C)Oc1ccc(C(C)C(O)O)cc1,GA_g1_0019,,CC(C)Oc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CC(C)Oc1ccc(C(C)C(O)O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""bond_10_11_to_SINGLE"", ""parent_ids"": [""GA_g1_0019""], ""parent_smiles"": [""CC(C)Oc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.7460067530956331,2.6210831128002,0.8962130942381918,,False,0.8447674942144225,True,210.273,1.8880000000000003,49.69,2,3,4,1,"{""AMES"": 0.02198496088385582, ""AMES_drugbank_approved_percentile"": 6.080843585237259, ""BBB_Martins"": 0.4584907591342926, ""BBB_Martins_drugbank_approved_percentile"": 29.912126537785593, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8586705327033997, ""Bioavailability_Ma_drugbank_approved_percentile"": 65.41300527240774, ""CYP1A2_Veith"": 0.06053493544459343, ""CYP1A2_Veith_drugbank_approved_percentile"": 49.03339191564148, ""CYP2C19_Veith"": 0.14083455502986908, ""CYP2C19_Veith_drugbank_approved_percentile"": 58.383128295254835, ""CYP2C9_Substrate_CarbonMangels"": 0.27121883630752563, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 83.44463971880492, ""CYP2C9_Veith"": 0.0947638526558876, ""CYP2C9_Veith_drugbank_approved_percentile"": 65.13181019332163, ""CYP2D6_Substrate_CarbonMangels"": 0.19861337542533875, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 67.69771528998243, ""CYP2D6_Veith"": 0.10350511223077774, ""CYP2D6_Veith_drugbank_approved_percentile"": 60.98418277680141, ""CYP3A4_Substrate_CarbonMangels"": 0.4367036819458008, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 49.13884007029878, ""CYP3A4_Veith"": 0.018352406099438667, ""CYP3A4_Veith_drugbank_approved_percentile"": 39.75395430579965, ""Caco2_Wang"": -4.778548240661621, ""Caco2_Wang_drugbank_approved_percentile"": 61.15992970123023, ""Carcinogens_Lagunin"": 0.19985948503017426, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 59.015817223198596, ""Clearance_Hepatocyte_AZ"": 34.58045196533203, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 52.68892794376099, ""Clearance_Microsome_AZ"": 0.9901168942451477, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 25.20210896309315, ""ClinTox"": 0.053556282073259354, ""ClinTox_drugbank_approved_percentile"": 33.67311072056239, ""DILI"": 0.23790228366851807, ""DILI_drugbank_approved_percentile"": 38.383128295254835, ""HIA_Hou"": 0.9897955060005188, ""HIA_Hou_drugbank_approved_percentile"": 39.64850615114236, ""Half_Life_Obach"": 11.599054336547852, ""Half_Life_Obach_drugbank_approved_percentile"": 42.91739894551846, ""HydrationFreeEnergy_FreeSolv"": -11.306705474853516, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 60.63268892794377, ""LD50_Zhu"": 2.3609724044799805, ""LD50_Zhu_drugbank_approved_percentile"": 44.53427065026362, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.3787546157836914, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 51.31810193321618, ""NIH_alert"": 1.0, ""NIH_alert_drugbank_approved_percentile"": 83.09314586994728, ""NR-AR"": 0.011229709722101688, ""NR-AR-LBD"": 0.003898825030773878, ""NR-AR-LBD_drugbank_approved_percentile"": 21.968365553602816, ""NR-AR_drugbank_approved_percentile"": 21.23022847100176, ""NR-AhR"": 0.0122758187353611, ""NR-AhR_drugbank_approved_percentile"": 42.63620386643234, ""NR-Aromatase"": 0.042451635003089905, ""NR-Aromatase_drugbank_approved_percentile"": 60.77328646748683, ""NR-ER"": 0.10849650204181671, ""NR-ER-LBD"": 0.057400982826948166, ""NR-ER-LBD_drugbank_approved_percentile"": 78.34797891036908, ""NR-ER_drugbank_approved_percentile"": 60.702987697715294, ""NR-PPAR-gamma"": 0.05607686564326286, ""NR-PPAR-gamma_drugbank_approved_percentile"": 81.65202108963094, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.7244397401809692, ""PAMPA_NCATS_drugbank_approved_percentile"": 45.659050966608085, ""PPBR_AZ"": 60.77141189575195, ""PPBR_AZ_drugbank_approved_percentile"": 36.871704745166966, ""Pgp_Broccatelli"": 0.07850515097379684, ""Pgp_Broccatelli_drugbank_approved_percentile"": 50.26362038664324, ""QED"": 0.7460067530956331, ""QED_drugbank_approved_percentile"": 81.65202108963094, ""SR-ARE"": 0.12051258236169815, ""SR-ARE_drugbank_approved_percentile"": 48.85764499121266, ""SR-ATAD5"": 0.0032593514770269394, ""SR-ATAD5_drugbank_approved_percentile"": 31.353251318101936, ""SR-HSE"": 0.03418392315506935, ""SR-HSE_drugbank_approved_percentile"": 64.18277680140598, ""SR-MMP"": 0.20267856121063232, ""SR-MMP_drugbank_approved_percentile"": 74.20035149384887, ""SR-p53"": 0.017053041607141495, ""SR-p53_drugbank_approved_percentile"": 38.73462214411248, ""Skin_Reaction"": 0.4620216488838196, ""Skin_Reaction_drugbank_approved_percentile"": 42.07381370826011, ""Solubility_AqSolDB"": -1.7459638118743896, ""Solubility_AqSolDB_drugbank_approved_percentile"": 74.55184534270651, ""VDss_Lombardo"": 4.4487385749816895, ""VDss_Lombardo_drugbank_approved_percentile"": 71.66959578207381, ""hERG"": 0.23381376266479492, ""hERG_drugbank_approved_percentile"": 45.30755711775044, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 1.8880000000000003, ""logP_drugbank_approved_percentile"": 42.81195079086116, ""molecular_weight"": 210.273, ""molecular_weight_drugbank_approved_percentile"": 19.191564147627417, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 49.69, ""tpsa_drugbank_approved_percentile"": 30.492091388400706}"
GA_g3_0053,3,O=C(NCCNO)c1ccccc1,GA_g1_0024,,O=C(NCCCO)c1ccccc1,mutation,"{""child_canonical_smiles"": ""O=C(NCCNO)c1ccccc1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_5_6_to_7"", ""parent_ids"": [""GA_g1_0024""], ""parent_smiles"": [""O=C(NCCCO)c1ccccc1""]}",evaluated,0.4638788941825468,1.8076181283872046,0.8800626979726884,high_AMES;high_Skin_Reaction,False,0.789564100733702,True,180.20700000000002,0.39519999999999966,61.36,3,3,4,1,"{""AMES"": 0.7333621978759766, ""AMES_drugbank_approved_percentile"": 92.61862917398946, ""BBB_Martins"": 0.9531137347221375, ""BBB_Martins_drugbank_approved_percentile"": 79.12126537785589, ""BRENK_alert"": 2.0, ""BRENK_alert_drugbank_approved_percentile"": 87.9261862917399, ""Bioavailability_Ma"": 0.9339570999145508, ""Bioavailability_Ma_drugbank_approved_percentile"": 91.38840070298771, ""CYP1A2_Veith"": 0.19176052510738373, ""CYP1A2_Veith_drugbank_approved_percentile"": 64.85061511423551, ""CYP2C19_Veith"": 0.027123257517814636, ""CYP2C19_Veith_drugbank_approved_percentile"": 30.333919156414765, ""CYP2C9_Substrate_CarbonMangels"": 0.21253030002117157, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 72.58347978910369, ""CYP2C9_Veith"": 0.00471972580999136, ""CYP2C9_Veith_drugbank_approved_percentile"": 21.93321616871705, ""CYP2D6_Substrate_CarbonMangels"": 0.2240464985370636, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 70.65026362038665, ""CYP2D6_Veith"": 0.015620979480445385, ""CYP2D6_Veith_drugbank_approved_percentile"": 31.282952548330407, ""CYP3A4_Substrate_CarbonMangels"": 0.32116249203681946, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 39.36731107205624, ""CYP3A4_Veith"": 0.004995449911803007, ""CYP3A4_Veith_drugbank_approved_percentile"": 29.138840070298773, ""Caco2_Wang"": -4.664519786834717, ""Caco2_Wang_drugbank_approved_percentile"": 69.3145869947276, ""Carcinogens_Lagunin"": 0.44119423627853394, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 90.22847100175748, ""Clearance_Hepatocyte_AZ"": 33.25934982299805, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 51.59929701230229, ""Clearance_Microsome_AZ"": -14.3865385055542, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 12.09138840070299, ""ClinTox"": 0.11758200824260712, ""ClinTox_drugbank_approved_percentile"": 55.2548330404218, ""DILI"": 0.40858298540115356, ""DILI_drugbank_approved_percentile"": 50.19332161687171, ""HIA_Hou"": 0.9985612630844116, ""HIA_Hou_drugbank_approved_percentile"": 53.25131810193322, ""Half_Life_Obach"": 2.793642044067383, ""Half_Life_Obach_drugbank_approved_percentile"": 26.78383128295255, ""HydrationFreeEnergy_FreeSolv"": -12.113055229187012, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 54.1652021089631, ""LD50_Zhu"": 1.9389116764068604, ""LD50_Zhu_drugbank_approved_percentile"": 20.738137082601057, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.14224743843078613, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 28.154657293497365, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.014417914673686028, ""NR-AR-LBD"": 0.009986935183405876, ""NR-AR-LBD_drugbank_approved_percentile"": 47.34622144112478, ""NR-AR_drugbank_approved_percentile"": 29.420035149384887, ""NR-AhR"": 0.05255873128771782, ""NR-AhR_drugbank_approved_percentile"": 63.23374340949034, ""NR-Aromatase"": 0.003025547368451953, ""NR-Aromatase_drugbank_approved_percentile"": 23.444639718804922, ""NR-ER"": 0.06606906652450562, ""NR-ER-LBD"": 0.003803835017606616, ""NR-ER-LBD_drugbank_approved_percentile"": 13.637961335676627, ""NR-ER_drugbank_approved_percentile"": 35.887521968365554, ""NR-PPAR-gamma"": 0.0021094188559800386, ""NR-PPAR-gamma_drugbank_approved_percentile"": 28.998242530755714, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.8174213171005249, ""PAMPA_NCATS_drugbank_approved_percentile"": 53.53251318101934, ""PPBR_AZ"": 31.6973876953125, ""PPBR_AZ_drugbank_approved_percentile"": 15.676625659050968, ""Pgp_Broccatelli"": 0.003418685169890523, ""Pgp_Broccatelli_drugbank_approved_percentile"": 24.147627416520212, ""QED"": 0.4638788941825468, ""QED_drugbank_approved_percentile"": 41.792618629173994, ""SR-ARE"": 0.03508622199296951, ""SR-ARE_drugbank_approved_percentile"": 19.261862917398947, ""SR-ATAD5"": 0.007444645278155804, ""SR-ATAD5_drugbank_approved_percentile"": 45.09666080843586, ""SR-HSE"": 0.008566824719309807, ""SR-HSE_drugbank_approved_percentile"": 37.99648506151143, ""SR-MMP"": 0.001979988534003496, ""SR-MMP_drugbank_approved_percentile"": 18.488576449912127, ""SR-p53"": 0.009440133348107338, ""SR-p53_drugbank_approved_percentile"": 29.033391915641477, ""Skin_Reaction"": 0.6967923045158386, ""Skin_Reaction_drugbank_approved_percentile"": 72.72407732864676, ""Solubility_AqSolDB"": -1.1489841938018799, ""Solubility_AqSolDB_drugbank_approved_percentile"": 81.82776801405976, ""VDss_Lombardo"": -1.75650954246521, ""VDss_Lombardo_drugbank_approved_percentile"": 19.332161687170476, ""hERG"": 0.1286052167415619, ""hERG_drugbank_approved_percentile"": 34.86818980667839, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 3.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 78.20738137082601, ""logP"": 0.39519999999999966, ""logP_drugbank_approved_percentile"": 26.15114235500879, ""molecular_weight"": 180.20700000000002, ""molecular_weight_drugbank_approved_percentile"": 14.516695957820739, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 61.36, ""tpsa_drugbank_approved_percentile"": 39.54305799648507}"
GA_g3_0054,3,CC(C)Cc1ccc(C(C)C=O)cc1,Ibuprofen,,CC(C)Cc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CC(C)Cc1ccc(C(C)C=O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_8_at_12"", ""parent_ids"": [""Ibuprofen""], ""parent_smiles"": [""CC(C)Cc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.6663079231517769,2.543182846894897,0.8777288790292072,high_Skin_Reaction,False,0.8103554528262291,False,190.28599999999997,3.1875000000000018,17.07,0,1,4,1,"{""AMES"": 0.05258631706237793, ""AMES_drugbank_approved_percentile"": 13.919156414762742, ""BBB_Martins"": 0.9455202221870422, ""BBB_Martins_drugbank_approved_percentile"": 77.3286467486819, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8369008302688599, ""Bioavailability_Ma_drugbank_approved_percentile"": 59.824253075571185, ""CYP1A2_Veith"": 0.3844813406467438, ""CYP1A2_Veith_drugbank_approved_percentile"": 76.27416520210897, ""CYP2C19_Veith"": 0.4991479814052582, ""CYP2C19_Veith_drugbank_approved_percentile"": 85.30755711775045, ""CYP2C9_Substrate_CarbonMangels"": 0.2224714308977127, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 74.44639718804922, ""CYP2C9_Veith"": 0.1636376678943634, ""CYP2C9_Veith_drugbank_approved_percentile"": 72.89982425307558, ""CYP2D6_Substrate_CarbonMangels"": 0.2690131366252899, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 74.69244288224957, ""CYP2D6_Veith"": 0.1139891967177391, ""CYP2D6_Veith_drugbank_approved_percentile"": 62.636203866432346, ""CYP3A4_Substrate_CarbonMangels"": 0.5686514973640442, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 63.58523725834799, ""CYP3A4_Veith"": 0.050182539969682693, ""CYP3A4_Veith_drugbank_approved_percentile"": 49.66608084358524, ""Caco2_Wang"": -4.252224922180176, ""Caco2_Wang_drugbank_approved_percentile"": 94.23550087873463, ""Carcinogens_Lagunin"": 0.11893725395202637, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 36.660808435852374, ""Clearance_Hepatocyte_AZ"": 120.46568298339844, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 93.11072056239017, ""Clearance_Microsome_AZ"": 79.12098693847656, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 83.83128295254834, ""ClinTox"": 0.028704021126031876, ""ClinTox_drugbank_approved_percentile"": 18.383128295254835, ""DILI"": 0.2255750447511673, ""DILI_drugbank_approved_percentile"": 36.977152899824254, ""HIA_Hou"": 0.9999309778213501, ""HIA_Hou_drugbank_approved_percentile"": 77.36379613356767, ""Half_Life_Obach"": 19.002796173095703, ""Half_Life_Obach_drugbank_approved_percentile"": 56.30931458699473, ""HydrationFreeEnergy_FreeSolv"": -3.2195725440979004, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 96.16871704745168, ""LD50_Zhu"": 1.860772728919983, ""LD50_Zhu_drugbank_approved_percentile"": 16.660808435852374, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 3.097804546356201, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 81.195079086116, ""NIH_alert"": 1.0, ""NIH_alert_drugbank_approved_percentile"": 83.09314586994728, ""NR-AR"": 0.008740846998989582, ""NR-AR-LBD"": 0.0022256041411310434, ""NR-AR-LBD_drugbank_approved_percentile"": 12.970123022847101, ""NR-AR_drugbank_approved_percentile"": 15.219683655536029, ""NR-AhR"": 0.007310251705348492, ""NR-AhR_drugbank_approved_percentile"": 33.81370826010545, ""NR-Aromatase"": 0.024793332442641258, ""NR-Aromatase_drugbank_approved_percentile"": 53.286467486818985, ""NR-ER"": 0.09613422304391861, ""NR-ER-LBD"": 0.02435554936528206, ""NR-ER-LBD_drugbank_approved_percentile"": 59.12126537785589, ""NR-ER_drugbank_approved_percentile"": 54.76274165202109, ""NR-PPAR-gamma"": 0.01926979050040245, ""NR-PPAR-gamma_drugbank_approved_percentile"": 67.38137082601055, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9740906953811646, ""PAMPA_NCATS_drugbank_approved_percentile"": 89.98242530755712, ""PPBR_AZ"": 80.47665405273438, ""PPBR_AZ_drugbank_approved_percentile"": 56.20386643233744, ""Pgp_Broccatelli"": 0.09640739113092422, ""Pgp_Broccatelli_drugbank_approved_percentile"": 52.4780316344464, ""QED"": 0.6663079231517769, ""QED_drugbank_approved_percentile"": 69.63093145869948, ""SR-ARE"": 0.0632653757929802, ""SR-ARE_drugbank_approved_percentile"": 32.58347978910369, ""SR-ATAD5"": 0.0026218555867671967, ""SR-ATAD5_drugbank_approved_percentile"": 28.295254833040424, ""SR-HSE"": 0.026861945167183876, ""SR-HSE_drugbank_approved_percentile"": 60.17574692442883, ""SR-MMP"": 0.10399387776851654, ""SR-MMP_drugbank_approved_percentile"": 65.02636203866433, ""SR-p53"": 0.007993709295988083, ""SR-p53_drugbank_approved_percentile"": 26.29173989455185, ""Skin_Reaction"": 0.6773382425308228, ""Skin_Reaction_drugbank_approved_percentile"": 70.43936731107206, ""Solubility_AqSolDB"": -3.7205047607421875, ""Solubility_AqSolDB_drugbank_approved_percentile"": 37.85588752196837, ""VDss_Lombardo"": 2.60139536857605, ""VDss_Lombardo_drugbank_approved_percentile"": 59.648506151142364, ""hERG"": 0.3136894106864929, ""hERG_drugbank_approved_percentile"": 51.493848857645, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 3.1875000000000018, ""logP_drugbank_approved_percentile"": 64.14762741652022, ""molecular_weight"": 190.28599999999997, ""molecular_weight_drugbank_approved_percentile"": 16.274165202108964, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 17.07, ""tpsa_drugbank_approved_percentile"": 8.383128295254833}"
GA_g3_0055,3,C=C(C(=O)O)c1ccc(OC(C)C)cc1C,GA_g2_0048,,Cc1cc(OC(C)C)ccc1C(C)C(=O)O,mutation,"{""child_canonical_smiles"": ""C=C(C(=O)O)c1ccc(OC(C)C)cc1C"", ""operation"": ""mutation"", ""operator_detail"": ""bond_11_12_to_DOUBLE"", ""parent_ids"": [""GA_g2_0048""], ""parent_smiles"": [""Cc1cc(OC(C)C)ccc1C(C)C(=O)O""]}",evaluated,0.7934696499421815,2.2625122116120693,0.796671629641895,high_DILI;high_Skin_Reaction,False,0.8217998621685074,True,220.26799999999997,2.880020000000002,46.53,1,2,4,1,"{""AMES"": 0.16729676723480225, ""AMES_drugbank_approved_percentile"": 40.702987697715294, ""BBB_Martins"": 0.4120558202266693, ""BBB_Martins_drugbank_approved_percentile"": 26.46748681898067, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8077365159988403, ""Bioavailability_Ma_drugbank_approved_percentile"": 52.37258347978911, ""CYP1A2_Veith"": 0.25373440980911255, ""CYP1A2_Veith_drugbank_approved_percentile"": 69.94727592267137, ""CYP2C19_Veith"": 0.24561019241809845, ""CYP2C19_Veith_drugbank_approved_percentile"": 69.49033391915643, ""CYP2C9_Substrate_CarbonMangels"": 0.3776039183139801, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 94.13005272407733, ""CYP2C9_Veith"": 0.23425312340259552, ""CYP2C9_Veith_drugbank_approved_percentile"": 77.71528998242532, ""CYP2D6_Substrate_CarbonMangels"": 0.09030259400606155, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 44.604569420035155, ""CYP2D6_Veith"": 0.054896045476198196, ""CYP2D6_Veith_drugbank_approved_percentile"": 50.54481546572936, ""CYP3A4_Substrate_CarbonMangels"": 0.4511449933052063, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 50.50966608084359, ""CYP3A4_Veith"": 0.04341363161802292, ""CYP3A4_Veith_drugbank_approved_percentile"": 48.04920913884008, ""Caco2_Wang"": -4.5974321365356445, ""Caco2_Wang_drugbank_approved_percentile"": 74.20035149384887, ""Carcinogens_Lagunin"": 0.35863035917282104, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 83.83128295254834, ""Clearance_Hepatocyte_AZ"": 37.97588348388672, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 55.36028119507909, ""Clearance_Microsome_AZ"": 20.23126220703125, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 45.30755711775044, ""ClinTox"": 0.09174627810716629, ""ClinTox_drugbank_approved_percentile"": 48.54130052724078, ""DILI"": 0.6619852781295776, ""DILI_drugbank_approved_percentile"": 63.514938488576455, ""HIA_Hou"": 0.9497029185295105, ""HIA_Hou_drugbank_approved_percentile"": 30.861159929701234, ""Half_Life_Obach"": -11.232553482055664, ""Half_Life_Obach_drugbank_approved_percentile"": 7.029876977152901, ""HydrationFreeEnergy_FreeSolv"": -8.279569625854492, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 81.86291739894553, ""LD50_Zhu"": 2.374544620513916, ""LD50_Zhu_drugbank_approved_percentile"": 45.20210896309315, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.569465160369873, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 39.75395430579965, ""NIH_alert"": 2.0, ""NIH_alert_drugbank_approved_percentile"": 95.07908611599298, ""NR-AR"": 0.025161921977996826, ""NR-AR-LBD"": 0.03556619584560394, ""NR-AR-LBD_drugbank_approved_percentile"": 78.17223198594026, ""NR-AR_drugbank_approved_percentile"": 49.384885764499124, ""NR-AhR"": 0.07178698480129242, ""NR-AhR_drugbank_approved_percentile"": 67.66256590509667, ""NR-Aromatase"": 0.07370080798864365, ""NR-Aromatase_drugbank_approved_percentile"": 70.22847100175747, ""NR-ER"": 0.15829148888587952, ""NR-ER-LBD"": 0.14182408154010773, ""NR-ER-LBD_drugbank_approved_percentile"": 90.7908611599297, ""NR-ER_drugbank_approved_percentile"": 77.04745166959579, ""NR-PPAR-gamma"": 0.3790135681629181, ""NR-PPAR-gamma_drugbank_approved_percentile"": 98.31282952548331, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.5853348970413208, ""PAMPA_NCATS_drugbank_approved_percentile"": 37.609841827768015, ""PPBR_AZ"": 85.58453369140625, ""PPBR_AZ_drugbank_approved_percentile"": 62.00351493848858, ""Pgp_Broccatelli"": 0.07254872471094131, ""Pgp_Broccatelli_drugbank_approved_percentile"": 49.595782073813716, ""QED"": 0.7934696499421815, ""QED_drugbank_approved_percentile"": 88.15465729349737, ""SR-ARE"": 0.36933761835098267, ""SR-ARE_drugbank_approved_percentile"": 76.09841827768015, ""SR-ATAD5"": 0.10268046706914902, ""SR-ATAD5_drugbank_approved_percentile"": 86.25659050966608, ""SR-HSE"": 0.14446118474006653, ""SR-HSE_drugbank_approved_percentile"": 88.7170474516696, ""SR-MMP"": 0.24684040248394012, ""SR-MMP_drugbank_approved_percentile"": 76.66080843585237, ""SR-p53"": 0.19249996542930603, ""SR-p53_drugbank_approved_percentile"": 83.93673110720563, ""Skin_Reaction"": 0.5670499801635742, ""Skin_Reaction_drugbank_approved_percentile"": 55.922671353251324, ""Solubility_AqSolDB"": -3.0607800483703613, ""Solubility_AqSolDB_drugbank_approved_percentile"": 51.59929701230229, ""VDss_Lombardo"": -1.6378200054168701, ""VDss_Lombardo_drugbank_approved_percentile"": 20.52724077328647, ""hERG"": 0.1403108537197113, ""hERG_drugbank_approved_percentile"": 36.239015817223205, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.880020000000002, ""logP_drugbank_approved_percentile"": 59.472759226713535, ""molecular_weight"": 220.26799999999997, ""molecular_weight_drugbank_approved_percentile"": 20.91388400702988, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 46.53, ""tpsa_drugbank_approved_percentile"": 28.26010544815466}"
GA_g3_0056,3,O=C(N=CCCO)c1ccc(F)cc1,GA_g2_0040,,O=C(NCCCO)c1ccc(F)cc1,mutation,"{""child_canonical_smiles"": ""O=C(N=CCCO)c1ccc(F)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""bond_2_3_to_DOUBLE"", ""parent_ids"": [""GA_g2_0040""], ""parent_smiles"": [""O=C(NCCCO)c1ccc(F)cc1""]}",evaluated,0.7412968868055948,2.490504254331192,0.8918258143778615,high_DILI;high_Skin_Reaction,False,0.8452429422177922,True,195.19299999999998,1.4191,49.66,1,2,3,1,"{""AMES"": 0.3084874153137207, ""AMES_drugbank_approved_percentile"": 61.12478031634447, ""BBB_Martins"": 0.9254608154296875, ""BBB_Martins_drugbank_approved_percentile"": 72.89982425307558, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.9447115063667297, ""Bioavailability_Ma_drugbank_approved_percentile"": 94.37609841827769, ""CYP1A2_Veith"": 0.3386378288269043, ""CYP1A2_Veith_drugbank_approved_percentile"": 74.48154657293497, ""CYP2C19_Veith"": 0.05571938306093216, ""CYP2C19_Veith_drugbank_approved_percentile"": 41.6871704745167, ""CYP2C9_Substrate_CarbonMangels"": 0.33839643001556396, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 91.45869947275924, ""CYP2C9_Veith"": 0.017405707389116287, ""CYP2C9_Veith_drugbank_approved_percentile"": 39.26186291739895, ""CYP2D6_Substrate_CarbonMangels"": 0.15319156646728516, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 61.08963093145871, ""CYP2D6_Veith"": 0.008636696264147758, ""CYP2D6_Veith_drugbank_approved_percentile"": 23.40949033391916, ""CYP3A4_Substrate_CarbonMangels"": 0.3333200514316559, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 40.35149384885765, ""CYP3A4_Veith"": 0.002606605412438512, ""CYP3A4_Veith_drugbank_approved_percentile"": 24.04217926186292, ""Caco2_Wang"": -4.15954065322876, ""Caco2_Wang_drugbank_approved_percentile"": 96.20386643233745, ""Carcinogens_Lagunin"": 0.27907222509384155, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 74.0597539543058, ""Clearance_Hepatocyte_AZ"": 64.77867126464844, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 72.30228471001759, ""Clearance_Microsome_AZ"": 12.647729873657227, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 36.660808435852374, ""ClinTox"": 0.06324342638254166, ""ClinTox_drugbank_approved_percentile"": 37.926186291739896, ""DILI"": 0.7047865986824036, ""DILI_drugbank_approved_percentile"": 66.15114235500879, ""HIA_Hou"": 0.9989219903945923, ""HIA_Hou_drugbank_approved_percentile"": 55.88752196836556, ""Half_Life_Obach"": 7.453027248382568, ""Half_Life_Obach_drugbank_approved_percentile"": 35.254833040421794, ""HydrationFreeEnergy_FreeSolv"": -8.756711959838867, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 78.10193321616872, ""LD50_Zhu"": 1.9954884052276611, ""LD50_Zhu_drugbank_approved_percentile"": 23.304042179261867, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.145856261253357, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 47.59226713532514, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.017470890656113625, ""NR-AR-LBD"": 0.014608311466872692, ""NR-AR-LBD_drugbank_approved_percentile"": 58.13708260105449, ""NR-AR_drugbank_approved_percentile"": 35.67662565905097, ""NR-AhR"": 0.057042770087718964, ""NR-AhR_drugbank_approved_percentile"": 64.42882249560633, ""NR-Aromatase"": 0.0056573450565338135, ""NR-Aromatase_drugbank_approved_percentile"": 31.634446397188054, ""NR-ER"": 0.08494768291711807, ""NR-ER-LBD"": 0.01036447286605835, ""NR-ER-LBD_drugbank_approved_percentile"": 36.80140597539543, ""NR-ER_drugbank_approved_percentile"": 47.94376098418278, ""NR-PPAR-gamma"": 0.01976912096142769, ""NR-PPAR-gamma_drugbank_approved_percentile"": 67.80316344463972, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9013040661811829, ""PAMPA_NCATS_drugbank_approved_percentile"": 65.51845342706503, ""PPBR_AZ"": 56.656898498535156, ""PPBR_AZ_drugbank_approved_percentile"": 33.32161687170475, ""Pgp_Broccatelli"": 0.0074944691732525826, ""Pgp_Broccatelli_drugbank_approved_percentile"": 30.861159929701234, ""QED"": 0.7412968868055948, ""QED_drugbank_approved_percentile"": 81.0896309314587, ""SR-ARE"": 0.07439450174570084, ""SR-ARE_drugbank_approved_percentile"": 36.13356766256591, ""SR-ATAD5"": 0.02567928470671177, ""SR-ATAD5_drugbank_approved_percentile"": 67.80316344463972, ""SR-HSE"": 0.015609068796038628, ""SR-HSE_drugbank_approved_percentile"": 49.63093145869948, ""SR-MMP"": 0.017343822866678238, ""SR-MMP_drugbank_approved_percentile"": 41.0896309314587, ""SR-p53"": 0.02439185418188572, ""SR-p53_drugbank_approved_percentile"": 45.834797891036914, ""Skin_Reaction"": 0.5644586682319641, ""Skin_Reaction_drugbank_approved_percentile"": 55.71177504393673, ""Solubility_AqSolDB"": -1.7415168285369873, ""Solubility_AqSolDB_drugbank_approved_percentile"": 74.62214411247804, ""VDss_Lombardo"": -0.20152664184570312, ""VDss_Lombardo_drugbank_approved_percentile"": 33.427065026362044, ""hERG"": 0.04781242460012436, ""hERG_drugbank_approved_percentile"": 23.760984182776802, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 1.4191, ""logP_drugbank_approved_percentile"": 36.977152899824254, ""molecular_weight"": 195.19299999999998, ""molecular_weight_drugbank_approved_percentile"": 16.906854130052725, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 49.66, ""tpsa_drugbank_approved_percentile"": 30.439367311072058}"
GA_g3_0057,3,CC(CN)Oc1ccc(C(C)C(=O)O)cc1,GA_g1_0019,,CC(C)Oc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CC(CN)Oc1ccc(C(C)C(=O)O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""add_7_to_atom_2"", ""parent_ids"": [""GA_g1_0019""], ""parent_smiles"": [""CC(C)Oc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.7948658449124038,2.8028043808099046,0.9020879816574355,low_PAMPA_NCATS,False,0.8545781535070052,True,223.272,1.6007,72.55,2,3,5,1,"{""AMES"": 0.032666198909282684, ""AMES_drugbank_approved_percentile"": 8.822495606326891, ""BBB_Martins"": 0.42892223596572876, ""BBB_Martins_drugbank_approved_percentile"": 27.662565905096663, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8166118860244751, ""Bioavailability_Ma_drugbank_approved_percentile"": 54.44639718804921, ""CYP1A2_Veith"": 0.020840903744101524, ""CYP1A2_Veith_drugbank_approved_percentile"": 37.36379613356767, ""CYP2C19_Veith"": 0.0361354723572731, ""CYP2C19_Veith_drugbank_approved_percentile"": 34.797891036906854, ""CYP2C9_Substrate_CarbonMangels"": 0.18613293766975403, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 66.85413005272409, ""CYP2C9_Veith"": 0.03825269266963005, ""CYP2C9_Veith_drugbank_approved_percentile"": 51.35325131810194, ""CYP2D6_Substrate_CarbonMangels"": 0.09422354400157928, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 45.48330404217926, ""CYP2D6_Veith"": 0.06119566038250923, ""CYP2D6_Veith_drugbank_approved_percentile"": 52.337434094903344, ""CYP3A4_Substrate_CarbonMangels"": 0.20225313305854797, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 26.78383128295255, ""CYP3A4_Veith"": 0.00947906356304884, ""CYP3A4_Veith_drugbank_approved_percentile"": 34.059753954305805, ""Caco2_Wang"": -5.089542388916016, ""Caco2_Wang_drugbank_approved_percentile"": 40.73813708260106, ""Carcinogens_Lagunin"": 0.24679656326770782, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 67.90861159929702, ""Clearance_Hepatocyte_AZ"": -2.9216880798339844, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 13.145869947275925, ""Clearance_Microsome_AZ"": -29.167606353759766, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 3.4446397188049214, ""ClinTox"": 0.11517433822154999, ""ClinTox_drugbank_approved_percentile"": 54.48154657293498, ""DILI"": 0.21300093829631805, ""DILI_drugbank_approved_percentile"": 35.887521968365554, ""HIA_Hou"": 0.8578745722770691, ""HIA_Hou_drugbank_approved_percentile"": 24.3585237258348, ""Half_Life_Obach"": -3.284867525100708, ""Half_Life_Obach_drugbank_approved_percentile"": 16.766256590509666, ""HydrationFreeEnergy_FreeSolv"": -12.415884017944336, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 51.70474516695958, ""LD50_Zhu"": 2.309006452560425, ""LD50_Zhu_drugbank_approved_percentile"": 41.44112478031635, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -1.2866027355194092, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 14.516695957820739, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.03433685749769211, ""NR-AR-LBD"": 0.010863127186894417, ""NR-AR-LBD_drugbank_approved_percentile"": 49.49033391915642, ""NR-AR_drugbank_approved_percentile"": 62.39015817223199, ""NR-AhR"": 0.007594702299684286, ""NR-AhR_drugbank_approved_percentile"": 34.30579964850615, ""NR-Aromatase"": 0.007779332343488932, ""NR-Aromatase_drugbank_approved_percentile"": 36.27416520210897, ""NR-ER"": 0.08366471529006958, ""NR-ER-LBD"": 0.02687024511396885, ""NR-ER-LBD_drugbank_approved_percentile"": 61.08963093145871, ""NR-ER_drugbank_approved_percentile"": 47.381370826010546, ""NR-PPAR-gamma"": 0.015643317252397537, ""NR-PPAR-gamma_drugbank_approved_percentile"": 64.56942003514939, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.24431245028972626, ""PAMPA_NCATS_drugbank_approved_percentile"": 24.04217926186292, ""PPBR_AZ"": 44.28582000732422, ""PPBR_AZ_drugbank_approved_percentile"": 23.83128295254833, ""Pgp_Broccatelli"": 0.014769122004508972, ""Pgp_Broccatelli_drugbank_approved_percentile"": 36.098418277680146, ""QED"": 0.7948658449124038, ""QED_drugbank_approved_percentile"": 88.36555360281196, ""SR-ARE"": 0.04830659553408623, ""SR-ARE_drugbank_approved_percentile"": 26.46748681898067, ""SR-ATAD5"": 0.002760313916951418, ""SR-ATAD5_drugbank_approved_percentile"": 29.068541300527244, ""SR-HSE"": 0.010478894226253033, ""SR-HSE_drugbank_approved_percentile"": 42.07381370826011, ""SR-MMP"": 0.00786431971937418, ""SR-MMP_drugbank_approved_percentile"": 33.391915641476274, ""SR-p53"": 0.011062899604439735, ""SR-p53_drugbank_approved_percentile"": 31.3884007029877, ""Skin_Reaction"": 0.41358357667922974, ""Skin_Reaction_drugbank_approved_percentile"": 35.887521968365554, ""Solubility_AqSolDB"": -1.2418748140335083, ""Solubility_AqSolDB_drugbank_approved_percentile"": 81.0896309314587, ""VDss_Lombardo"": -3.051816463470459, ""VDss_Lombardo_drugbank_approved_percentile"": 9.490333919156416, ""hERG"": 0.09330355376005173, ""hERG_drugbank_approved_percentile"": 30.861159929701234, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 1.6007, ""logP_drugbank_approved_percentile"": 39.156414762741655, ""molecular_weight"": 223.272, ""molecular_weight_drugbank_approved_percentile"": 21.45869947275923, ""stereo_centers"": 2.0, ""stereo_centers_drugbank_approved_percentile"": 69.84182776801407, ""tpsa"": 72.55, ""tpsa_drugbank_approved_percentile"": 48.04920913884008}"
GA_g3_0058,3,Cc1cc(OC(C)C)ccc1OC(C)C,,GA_g2_0048;Ibuprofen,Cc1cc(OC(C)C)ccc1C(C)C(=O)O;CC(C)Cc1ccc(C(C)C(=O)O)cc1,crossover,"{""child_canonical_smiles"": ""Cc1cc(OC(C)C)ccc1OC(C)C"", ""operation"": ""crossover"", ""operator_detail"": {""operator"": ""brics_crossover"", ""parent_fragment_counts"": [4, 3], ""selected_fragments"": [""[4*]C(C)C"", ""[16*]c1ccc([16*])c(C)c1"", ""[3*]O[3*]""]}, ""parent_ids"": [""GA_g2_0048"", ""Ibuprofen""], ""parent_smiles"": [""Cc1cc(OC(C)C)ccc1C(C)C(=O)O"", ""CC(C)Cc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.7527358031944974,1.7895558111116099,0.8407344416891983,high_CYP1A2_Veith;high_CYP2C19_Veith;high_Skin_Reaction,False,0.8362490103612189,False,208.301,3.5694200000000027,18.46,0,2,4,1,"{""AMES"": 0.0518253929913044, ""AMES_drugbank_approved_percentile"": 13.708260105448156, ""BBB_Martins"": 0.9694115519523621, ""BBB_Martins_drugbank_approved_percentile"": 85.13181019332163, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8731689453125, ""Bioavailability_Ma_drugbank_approved_percentile"": 69.45518453427066, ""CYP1A2_Veith"": 0.8925384283065796, ""CYP1A2_Veith_drugbank_approved_percentile"": 94.55184534270651, ""CYP2C19_Veith"": 0.833611786365509, ""CYP2C19_Veith_drugbank_approved_percentile"": 95.53602811950792, ""CYP2C9_Substrate_CarbonMangels"": 0.14682753384113312, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 55.008787346221446, ""CYP2C9_Veith"": 0.19733178615570068, ""CYP2C9_Veith_drugbank_approved_percentile"": 75.39543057996485, ""CYP2D6_Substrate_CarbonMangels"": 0.36263328790664673, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 80.84358523725835, ""CYP2D6_Veith"": 0.1202055811882019, ""CYP2D6_Veith_drugbank_approved_percentile"": 63.514938488576455, ""CYP3A4_Substrate_CarbonMangels"": 0.6098170876502991, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 68.78734622144113, ""CYP3A4_Veith"": 0.05339609831571579, ""CYP3A4_Veith_drugbank_approved_percentile"": 50.57996485061512, ""Caco2_Wang"": -4.375317573547363, ""Caco2_Wang_drugbank_approved_percentile"": 88.50615114235502, ""Carcinogens_Lagunin"": 0.04478306323289871, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 15.289982425307558, ""Clearance_Hepatocyte_AZ"": 147.08209228515625, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 97.39894551845343, ""Clearance_Microsome_AZ"": 112.7854232788086, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 92.44288224956064, ""ClinTox"": 0.014316233806312084, ""ClinTox_drugbank_approved_percentile"": 9.736379613356767, ""DILI"": 0.3853816092014313, ""DILI_drugbank_approved_percentile"": 48.822495606326896, ""HIA_Hou"": 0.9999987483024597, ""HIA_Hou_drugbank_approved_percentile"": 97.15289982425308, ""Half_Life_Obach"": 40.17975616455078, ""Half_Life_Obach_drugbank_approved_percentile"": 75.85237258347979, ""HydrationFreeEnergy_FreeSolv"": -2.074434518814087, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 97.01230228471003, ""LD50_Zhu"": 1.776594877243042, ""LD50_Zhu_drugbank_approved_percentile"": 12.970123022847101, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 3.402228593826294, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 86.99472759226714, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.006737310439348221, ""NR-AR-LBD"": 0.0003509569796733558, ""NR-AR-LBD_drugbank_approved_percentile"": 1.616871704745167, ""NR-AR_drugbank_approved_percentile"": 10.790861159929703, ""NR-AhR"": 0.06257779896259308, ""NR-AhR_drugbank_approved_percentile"": 65.83479789103691, ""NR-Aromatase"": 0.041330792009830475, ""NR-Aromatase_drugbank_approved_percentile"": 60.31634446397189, ""NR-ER"": 0.0924709290266037, ""NR-ER-LBD"": 0.015216665342450142, ""NR-ER-LBD_drugbank_approved_percentile"": 47.100175746924435, ""NR-ER_drugbank_approved_percentile"": 52.4780316344464, ""NR-PPAR-gamma"": 0.0032679445575922728, ""NR-PPAR-gamma_drugbank_approved_percentile"": 37.85588752196837, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9890085458755493, ""PAMPA_NCATS_drugbank_approved_percentile"": 96.87170474516697, ""PPBR_AZ"": 86.4690170288086, ""PPBR_AZ_drugbank_approved_percentile"": 63.47978910369069, ""Pgp_Broccatelli"": 0.15334652364253998, ""Pgp_Broccatelli_drugbank_approved_percentile"": 58.45342706502637, ""QED"": 0.7527358031944974, ""QED_drugbank_approved_percentile"": 82.74165202108964, ""SR-ARE"": 0.03890596702694893, ""SR-ARE_drugbank_approved_percentile"": 21.370826010544818, ""SR-ATAD5"": 0.0025917389430105686, ""SR-ATAD5_drugbank_approved_percentile"": 28.119507908611602, ""SR-HSE"": 0.015484754927456379, ""SR-HSE_drugbank_approved_percentile"": 49.52548330404218, ""SR-MMP"": 0.17647001147270203, ""SR-MMP_drugbank_approved_percentile"": 71.95079086115993, ""SR-p53"": 0.003820818616077304, ""SR-p53_drugbank_approved_percentile"": 16.836555360281196, ""Skin_Reaction"": 0.5382765531539917, ""Skin_Reaction_drugbank_approved_percentile"": 52.16168717047452, ""Solubility_AqSolDB"": -4.277442932128906, ""Solubility_AqSolDB_drugbank_approved_percentile"": 26.818980667838314, ""VDss_Lombardo"": 8.404922485351562, ""VDss_Lombardo_drugbank_approved_percentile"": 86.11599297012303, ""hERG"": 0.4181075692176819, ""hERG_drugbank_approved_percentile"": 58.45342706502637, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 3.5694200000000027, ""logP_drugbank_approved_percentile"": 70.54481546572936, ""molecular_weight"": 208.301, ""molecular_weight_drugbank_approved_percentile"": 18.980667838312833, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 18.46, ""tpsa_drugbank_approved_percentile"": 8.717047451669597}"
GA_g3_0059,3,C=CCc1ccc(CC(=O)O)cc1,GA_g2_0033,,CCCc1ccc(CC(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""C=CCc1ccc(CC(=O)O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""bond_0_1_to_DOUBLE"", ""parent_ids"": [""GA_g2_0033""], ""parent_smiles"": [""CCCc1ccc(CC(=O)O)cc1""]}",evaluated,0.71264331863276,1.8338859038549806,0.8959311341297709,low_PAMPA_NCATS,False,0.858166342687282,True,176.21499999999997,2.0422000000000002,37.3,1,1,4,1,"{""AMES"": 0.07053668797016144, ""AMES_drugbank_approved_percentile"": 19.297012302284713, ""BBB_Martins"": 0.5880494713783264, ""BBB_Martins_drugbank_approved_percentile"": 39.332161687170476, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8753684759140015, ""Bioavailability_Ma_drugbank_approved_percentile"": 70.08787346221442, ""CYP1A2_Veith"": 0.016326425597071648, ""CYP1A2_Veith_drugbank_approved_percentile"": 35.04393673110721, ""CYP2C19_Veith"": 0.0334584042429924, ""CYP2C19_Veith_drugbank_approved_percentile"": 33.63796133567663, ""CYP2C9_Substrate_CarbonMangels"": 0.3616921603679657, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 93.14586994727593, ""CYP2C9_Veith"": 0.031409189105033875, ""CYP2C9_Veith_drugbank_approved_percentile"": 48.68189806678384, ""CYP2D6_Substrate_CarbonMangels"": 0.057536520063877106, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 33.04042179261863, ""CYP2D6_Veith"": 0.0126247089356184, ""CYP2D6_Veith_drugbank_approved_percentile"": 27.94376098418278, ""CYP3A4_Substrate_CarbonMangels"": 0.24075527489185333, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 31.77504393673111, ""CYP3A4_Veith"": 0.002373168943449855, ""CYP3A4_Veith_drugbank_approved_percentile"": 23.19859402460457, ""Caco2_Wang"": -4.580288887023926, ""Caco2_Wang_drugbank_approved_percentile"": 75.67662565905097, ""Carcinogens_Lagunin"": 0.3313004970550537, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 81.12478031634447, ""Clearance_Hepatocyte_AZ"": 30.012004852294922, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 48.506151142355016, ""Clearance_Microsome_AZ"": -2.6249122619628906, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 21.54657293497364, ""ClinTox"": 0.09954774379730225, ""ClinTox_drugbank_approved_percentile"": 50.57996485061512, ""DILI"": 0.4841216206550598, ""DILI_drugbank_approved_percentile"": 54.90333919156415, ""HIA_Hou"": 0.9606655836105347, ""HIA_Hou_drugbank_approved_percentile"": 32.30228471001758, ""Half_Life_Obach"": -19.23849105834961, ""Half_Life_Obach_drugbank_approved_percentile"": 2.319859402460457, ""HydrationFreeEnergy_FreeSolv"": -8.457319259643555, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 80.56239015817224, ""LD50_Zhu"": 2.1479878425598145, ""LD50_Zhu_drugbank_approved_percentile"": 31.353251318101936, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.20796744525432587, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 33.5676625659051, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.02368582785129547, ""NR-AR-LBD"": 0.014409488067030907, ""NR-AR-LBD_drugbank_approved_percentile"": 57.85588752196837, ""NR-AR_drugbank_approved_percentile"": 47.34622144112478, ""NR-AhR"": 0.0074051967822015285, ""NR-AhR_drugbank_approved_percentile"": 34.024604569420035, ""NR-Aromatase"": 0.006042069755494595, ""NR-Aromatase_drugbank_approved_percentile"": 32.26713532513181, ""NR-ER"": 0.0871010422706604, ""NR-ER-LBD"": 0.026678144931793213, ""NR-ER-LBD_drugbank_approved_percentile"": 60.913884007029885, ""NR-ER_drugbank_approved_percentile"": 49.34973637961336, ""NR-PPAR-gamma"": 0.07289795577526093, ""NR-PPAR-gamma_drugbank_approved_percentile"": 84.60456942003516, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.3389301896095276, ""PAMPA_NCATS_drugbank_approved_percentile"": 27.662565905096663, ""PPBR_AZ"": 75.80257415771484, ""PPBR_AZ_drugbank_approved_percentile"": 51.739894551845346, ""Pgp_Broccatelli"": 0.011587816290557384, ""Pgp_Broccatelli_drugbank_approved_percentile"": 34.27065026362039, ""QED"": 0.71264331863276, ""QED_drugbank_approved_percentile"": 76.94200351493849, ""SR-ARE"": 0.07479716092348099, ""SR-ARE_drugbank_approved_percentile"": 36.27416520210897, ""SR-ATAD5"": 0.00911783892661333, ""SR-ATAD5_drugbank_approved_percentile"": 49.2091388400703, ""SR-HSE"": 0.020019205287098885, ""SR-HSE_drugbank_approved_percentile"": 55.18453427065027, ""SR-MMP"": 0.009759643115103245, ""SR-MMP_drugbank_approved_percentile"": 35.606326889279444, ""SR-p53"": 0.022028176113963127, ""SR-p53_drugbank_approved_percentile"": 44.147627416520216, ""Skin_Reaction"": 0.4766154885292053, ""Skin_Reaction_drugbank_approved_percentile"": 43.8664323374341, ""Solubility_AqSolDB"": -2.348641872406006, ""Solubility_AqSolDB_drugbank_approved_percentile"": 64.81546572934974, ""VDss_Lombardo"": -3.7156150341033936, ""VDss_Lombardo_drugbank_approved_percentile"": 6.608084358523726, ""hERG"": 0.040980126708745956, ""hERG_drugbank_approved_percentile"": 21.79261862917399, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.0422000000000002, ""logP_drugbank_approved_percentile"": 45.27240773286468, ""molecular_weight"": 176.21499999999997, ""molecular_weight_drugbank_approved_percentile"": 13.602811950790862, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 37.3, ""tpsa_drugbank_approved_percentile"": 19.68365553602812}"
GA_g3_0060,3,NCCOCCN,,GA_g2_0031;GA_g1_0019,NCCNC(=O)c1ccccc1;CC(C)Oc1ccc(C(C)C(=O)O)cc1,crossover,"{""child_canonical_smiles"": ""NCCOCCN"", ""operation"": ""crossover"", ""operator_detail"": {""operator"": ""brics_crossover"", ""parent_fragment_counts"": [4, 4], ""selected_fragments"": [""[3*]O[3*]"", ""[4*]CCN""]}, ""parent_ids"": [""GA_g2_0031"", ""GA_g1_0019""], ""parent_smiles"": [""NCCNC(=O)c1ccccc1"", ""CC(C)Oc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.4459009671359175,2.441593627009908,0.9183200753694918,high_Skin_Reaction,False,0.7680083416166421,False,104.153,-1.0795999999999994,61.269999999999996,2,3,4,0,"{""AMES"": 0.4478493630886078, ""AMES_drugbank_approved_percentile"": 74.30579964850615, ""BBB_Martins"": 0.8578381538391113, ""BBB_Martins_drugbank_approved_percentile"": 62.91739894551846, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8642671704292297, ""Bioavailability_Ma_drugbank_approved_percentile"": 67.10017574692444, ""CYP1A2_Veith"": 0.02359153889119625, ""CYP1A2_Veith_drugbank_approved_percentile"": 38.76977152899825, ""CYP2C19_Veith"": 0.006389465183019638, ""CYP2C19_Veith_drugbank_approved_percentile"": 10.54481546572935, ""CYP2C9_Substrate_CarbonMangels"": 0.04178941994905472, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 19.648506151142357, ""CYP2C9_Veith"": 0.000825013848952949, ""CYP2C9_Veith_drugbank_approved_percentile"": 6.9244288224956065, ""CYP2D6_Substrate_CarbonMangels"": 0.2876850664615631, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 76.09841827768015, ""CYP2D6_Veith"": 0.0053443703800439835, ""CYP2D6_Veith_drugbank_approved_percentile"": 16.520210896309315, ""CYP3A4_Substrate_CarbonMangels"": 0.10750303417444229, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 16.449912126537786, ""CYP3A4_Veith"": 0.0013913416769355536, ""CYP3A4_Veith_drugbank_approved_percentile"": 20.421792618629176, ""Caco2_Wang"": -4.872544288635254, ""Caco2_Wang_drugbank_approved_percentile"": 54.376098418277685, ""Carcinogens_Lagunin"": 0.39245691895484924, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 87.1353251318102, ""Clearance_Hepatocyte_AZ"": 18.294734954833984, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 35.008787346221446, ""Clearance_Microsome_AZ"": -46.401241302490234, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 0.281195079086116, ""ClinTox"": 0.015408433973789215, ""ClinTox_drugbank_approved_percentile"": 10.193321616871705, ""DILI"": 0.056455157697200775, ""DILI_drugbank_approved_percentile"": 10.93145869947276, ""HIA_Hou"": 0.9969744682312012, ""HIA_Hou_drugbank_approved_percentile"": 47.94376098418278, ""Half_Life_Obach"": 12.950345993041992, ""Half_Life_Obach_drugbank_approved_percentile"": 45.51845342706503, ""HydrationFreeEnergy_FreeSolv"": -10.038609504699707, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 70.54481546572936, ""LD50_Zhu"": 1.6363821029663086, ""LD50_Zhu_drugbank_approved_percentile"": 8.646748681898067, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -2.290226697921753, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 6.537785588752198, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.017038961872458458, ""NR-AR-LBD"": 0.008257554844021797, ""NR-AR-LBD_drugbank_approved_percentile"": 41.86291739894552, ""NR-AR_drugbank_approved_percentile"": 35.07908611599297, ""NR-AhR"": 0.009317955002188683, ""NR-AhR_drugbank_approved_percentile"": 38.4182776801406, ""NR-Aromatase"": 0.0021017040126025677, ""NR-Aromatase_drugbank_approved_percentile"": 19.156414762741655, ""NR-ER"": 0.03235827386379242, ""NR-ER-LBD"": 0.003072943538427353, ""NR-ER-LBD_drugbank_approved_percentile"": 10.369068541300528, ""NR-ER_drugbank_approved_percentile"": 7.6625659050966615, ""NR-PPAR-gamma"": 0.00036820839159190655, ""NR-PPAR-gamma_drugbank_approved_percentile"": 10.333919156414764, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.7966320514678955, ""PAMPA_NCATS_drugbank_approved_percentile"": 51.45869947275923, ""PPBR_AZ"": -21.28697395324707, ""PPBR_AZ_drugbank_approved_percentile"": 1.1599297012302285, ""Pgp_Broccatelli"": 0.00044870335841551423, ""Pgp_Broccatelli_drugbank_approved_percentile"": 8.681898066783832, ""QED"": 0.4459009671359175, ""QED_drugbank_approved_percentile"": 38.98066783831283, ""SR-ARE"": 0.02865106798708439, ""SR-ARE_drugbank_approved_percentile"": 15.360281195079088, ""SR-ATAD5"": 0.0013570472365245223, ""SR-ATAD5_drugbank_approved_percentile"": 19.015817223198596, ""SR-HSE"": 0.005656612105667591, ""SR-HSE_drugbank_approved_percentile"": 29.841827768014063, ""SR-MMP"": 0.000715279602445662, ""SR-MMP_drugbank_approved_percentile"": 10.61511423550088, ""SR-p53"": 0.0028197593055665493, ""SR-p53_drugbank_approved_percentile"": 13.391915641476276, ""Skin_Reaction"": 0.760431170463562, ""Skin_Reaction_drugbank_approved_percentile"": 80.28119507908612, ""Solubility_AqSolDB"": 1.0717414617538452, ""Solubility_AqSolDB_drugbank_approved_percentile"": 99.36731107205625, ""VDss_Lombardo"": 0.6907361745834351, ""VDss_Lombardo_drugbank_approved_percentile"": 42.46045694200352, ""hERG"": 0.040924809873104095, ""hERG_drugbank_approved_percentile"": 21.757469244288227, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": -1.0795999999999994, ""logP_drugbank_approved_percentile"": 14.376098418277682, ""molecular_weight"": 104.153, ""molecular_weight_drugbank_approved_percentile"": 4.2179261862917405, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 61.269999999999996, ""tpsa_drugbank_approved_percentile"": 39.54305799648507}"
GA_g3_0061,3,C=C(C)Cc1ccc(CC(=O)O)c(O)c1,GA_g2_0034,,CC(C)Cc1ccc(CC(=O)O)c(O)c1,mutation,"{""child_canonical_smiles"": ""C=C(C)Cc1ccc(CC(=O)O)c(O)c1"", ""operation"": ""mutation"", ""operator_detail"": ""bond_0_1_to_DOUBLE"", ""parent_ids"": [""GA_g2_0034""], ""parent_smiles"": [""CC(C)Cc1ccc(CC(=O)O)c(O)c1""]}",evaluated,0.7418570314919368,2.2784877341885323,0.8890639859665599,low_PAMPA_NCATS,False,0.8500295033860326,True,206.24099999999999,2.1379,57.53,2,2,4,1,"{""AMES"": 0.058852892369031906, ""AMES_drugbank_approved_percentile"": 15.992970123022848, ""BBB_Martins"": 0.47440725564956665, ""BBB_Martins_drugbank_approved_percentile"": 30.896309314586997, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8082141876220703, ""Bioavailability_Ma_drugbank_approved_percentile"": 52.44288224956064, ""CYP1A2_Veith"": 0.026098210364580154, ""CYP1A2_Veith_drugbank_approved_percentile"": 39.789103690685415, ""CYP2C19_Veith"": 0.057467021048069, ""CYP2C19_Veith_drugbank_approved_percentile"": 42.21441124780317, ""CYP2C9_Substrate_CarbonMangels"": 0.2817623019218445, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 84.88576449912128, ""CYP2C9_Veith"": 0.05547130107879639, ""CYP2C9_Veith_drugbank_approved_percentile"": 56.73110720562391, ""CYP2D6_Substrate_CarbonMangels"": 0.06349457800388336, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 34.833040421792624, ""CYP2D6_Veith"": 0.03076156973838806, ""CYP2D6_Veith_drugbank_approved_percentile"": 41.37082601054482, ""CYP3A4_Substrate_CarbonMangels"": 0.2601722180843353, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 33.602811950790866, ""CYP3A4_Veith"": 0.006860071327537298, ""CYP3A4_Veith_drugbank_approved_percentile"": 31.634446397188054, ""Caco2_Wang"": -4.81338357925415, ""Caco2_Wang_drugbank_approved_percentile"": 58.03163444639719, ""Carcinogens_Lagunin"": 0.28987860679626465, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 75.50087873462215, ""Clearance_Hepatocyte_AZ"": 33.44084930419922, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 51.77504393673111, ""Clearance_Microsome_AZ"": 6.905836582183838, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 30.826010544815468, ""ClinTox"": 0.1227978840470314, ""ClinTox_drugbank_approved_percentile"": 56.41476274165203, ""DILI"": 0.34006187319755554, ""DILI_drugbank_approved_percentile"": 46.08084358523726, ""HIA_Hou"": 0.9150147438049316, ""HIA_Hou_drugbank_approved_percentile"": 27.451669595782075, ""Half_Life_Obach"": -28.4815673828125, ""Half_Life_Obach_drugbank_approved_percentile"": 0.6678383128295255, ""HydrationFreeEnergy_FreeSolv"": -10.304034233093262, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 68.11950790861161, ""LD50_Zhu"": 2.3040812015533447, ""LD50_Zhu_drugbank_approved_percentile"": 41.05448154657294, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.3077022433280945, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 34.76274165202109, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.02445811964571476, ""NR-AR-LBD"": 0.014573164284229279, ""NR-AR-LBD_drugbank_approved_percentile"": 58.13708260105449, ""NR-AR_drugbank_approved_percentile"": 48.57644991212654, ""NR-AhR"": 0.013729715719819069, ""NR-AhR_drugbank_approved_percentile"": 44.53427065026362, ""NR-Aromatase"": 0.009456299245357513, ""NR-Aromatase_drugbank_approved_percentile"": 39.36731107205624, ""NR-ER"": 0.09918947517871857, ""NR-ER-LBD"": 0.04726608097553253, ""NR-ER-LBD_drugbank_approved_percentile"": 73.95430579964851, ""NR-ER_drugbank_approved_percentile"": 56.379613356766264, ""NR-PPAR-gamma"": 0.058493781834840775, ""NR-PPAR-gamma_drugbank_approved_percentile"": 82.00351493848858, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.2593517303466797, ""PAMPA_NCATS_drugbank_approved_percentile"": 24.67486818980668, ""PPBR_AZ"": 75.15167999267578, ""PPBR_AZ_drugbank_approved_percentile"": 51.21265377855888, ""Pgp_Broccatelli"": 0.01502886600792408, ""Pgp_Broccatelli_drugbank_approved_percentile"": 36.30931458699473, ""QED"": 0.7418570314919368, ""QED_drugbank_approved_percentile"": 81.0896309314587, ""SR-ARE"": 0.09856072813272476, ""SR-ARE_drugbank_approved_percentile"": 43.8664323374341, ""SR-ATAD5"": 0.01033787988126278, ""SR-ATAD5_drugbank_approved_percentile"": 51.84534270650264, ""SR-HSE"": 0.028048167005181313, ""SR-HSE_drugbank_approved_percentile"": 60.878734622144115, ""SR-MMP"": 0.01698043942451477, ""SR-MMP_drugbank_approved_percentile"": 40.77328646748682, ""SR-p53"": 0.027723923325538635, ""SR-p53_drugbank_approved_percentile"": 48.822495606326896, ""Skin_Reaction"": 0.45953625440597534, ""Skin_Reaction_drugbank_approved_percentile"": 41.75746924428823, ""Solubility_AqSolDB"": -2.234757900238037, ""Solubility_AqSolDB_drugbank_approved_percentile"": 66.99472759226714, ""VDss_Lombardo"": -2.982926607131958, ""VDss_Lombardo_drugbank_approved_percentile"": 9.91212653778559, ""hERG"": 0.0662207156419754, ""hERG_drugbank_approved_percentile"": 27.416520210896312, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 2.1379, ""logP_drugbank_approved_percentile"": 46.748681898066785, ""molecular_weight"": 206.24099999999999, ""molecular_weight_drugbank_approved_percentile"": 18.629173989455186, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 57.53, ""tpsa_drugbank_approved_percentile"": 36.063268892794376}"
GA_g3_0062,3,CC(C)Oc1ccc(C(CF)C(=O)O)cc1,GA_g1_0019,,CC(C)Oc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CC(C)Oc1ccc(C(CF)C(=O)O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""add_9_to_atom_9"", ""parent_ids"": [""GA_g1_0019""], ""parent_smiles"": [""CC(C)Oc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.8389976058171272,2.6369427806147385,0.887803891501217,high_DILI;low_PAMPA_NCATS,False,0.8637905198349757,True,226.24699999999996,2.6115000000000004,46.53,1,2,5,1,"{""AMES"": 0.03918172046542168, ""AMES_drugbank_approved_percentile"": 10.439367311072058, ""BBB_Martins"": 0.46977344155311584, ""BBB_Martins_drugbank_approved_percentile"": 30.579964850615116, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8881986737251282, ""Bioavailability_Ma_drugbank_approved_percentile"": 74.34094903339192, ""CYP1A2_Veith"": 0.04963334649801254, ""CYP1A2_Veith_drugbank_approved_percentile"": 46.783831282952555, ""CYP2C19_Veith"": 0.09361917525529861, ""CYP2C19_Veith_drugbank_approved_percentile"": 50.72056239015818, ""CYP2C9_Substrate_CarbonMangels"": 0.4187367558479309, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 95.85237258347979, ""CYP2C9_Veith"": 0.0787937194108963, ""CYP2C9_Veith_drugbank_approved_percentile"": 62.24956063268893, ""CYP2D6_Substrate_CarbonMangels"": 0.08032198995351791, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 41.6871704745167, ""CYP2D6_Veith"": 0.02677355706691742, ""CYP2D6_Veith_drugbank_approved_percentile"": 39.789103690685415, ""CYP3A4_Substrate_CarbonMangels"": 0.3452698290348053, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 41.44112478031635, ""CYP3A4_Veith"": 0.0058098784647881985, ""CYP3A4_Veith_drugbank_approved_percentile"": 30.579964850615116, ""Caco2_Wang"": -4.596753120422363, ""Caco2_Wang_drugbank_approved_percentile"": 74.30579964850615, ""Carcinogens_Lagunin"": 0.31290024518966675, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 78.84007029876977, ""Clearance_Hepatocyte_AZ"": 10.767526626586914, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 26.889279437609844, ""Clearance_Microsome_AZ"": -4.7418622970581055, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 19.297012302284713, ""ClinTox"": 0.0766332596540451, ""ClinTox_drugbank_approved_percentile"": 42.98769771528999, ""DILI"": 0.5756470561027527, ""DILI_drugbank_approved_percentile"": 59.015817223198596, ""HIA_Hou"": 0.9748318791389465, ""HIA_Hou_drugbank_approved_percentile"": 34.516695957820744, ""Half_Life_Obach"": -7.575700283050537, ""Half_Life_Obach_drugbank_approved_percentile"": 10.193321616871705, ""HydrationFreeEnergy_FreeSolv"": -9.334047317504883, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 74.86818980667839, ""LD50_Zhu"": 2.9852101802825928, ""LD50_Zhu_drugbank_approved_percentile"": 81.26537785588754, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.8087915182113647, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 43.057996485061516, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.019419541582465172, ""NR-AR-LBD"": 0.0077499388717114925, ""NR-AR-LBD_drugbank_approved_percentile"": 40.35149384885765, ""NR-AR_drugbank_approved_percentile"": 39.40246045694201, ""NR-AhR"": 0.014648301526904106, ""NR-AhR_drugbank_approved_percentile"": 45.377855887521974, ""NR-Aromatase"": 0.01745474338531494, ""NR-Aromatase_drugbank_approved_percentile"": 48.26010544815466, ""NR-ER"": 0.11624641716480255, ""NR-ER-LBD"": 0.04663117974996567, ""NR-ER-LBD_drugbank_approved_percentile"": 73.77855887521969, ""NR-ER_drugbank_approved_percentile"": 64.42882249560633, ""NR-PPAR-gamma"": 0.1321319192647934, ""NR-PPAR-gamma_drugbank_approved_percentile"": 90.93145869947277, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.4955500662326813, ""PAMPA_NCATS_drugbank_approved_percentile"": 33.95430579964851, ""PPBR_AZ"": 73.31532287597656, ""PPBR_AZ_drugbank_approved_percentile"": 49.2091388400703, ""Pgp_Broccatelli"": 0.03605470806360245, ""Pgp_Broccatelli_drugbank_approved_percentile"": 42.84710017574693, ""QED"": 0.8389976058171272, ""QED_drugbank_approved_percentile"": 93.88400702987698, ""SR-ARE"": 0.10761101543903351, ""SR-ARE_drugbank_approved_percentile"": 46.08084358523726, ""SR-ATAD5"": 0.010124830529093742, ""SR-ATAD5_drugbank_approved_percentile"": 51.3884007029877, ""SR-HSE"": 0.023981871083378792, ""SR-HSE_drugbank_approved_percentile"": 58.31282952548331, ""SR-MMP"": 0.06380610167980194, ""SR-MMP_drugbank_approved_percentile"": 58.31282952548331, ""SR-p53"": 0.030933886766433716, ""SR-p53_drugbank_approved_percentile"": 51.31810193321618, ""Skin_Reaction"": 0.4282042384147644, ""Skin_Reaction_drugbank_approved_percentile"": 37.68014059753955, ""Solubility_AqSolDB"": -2.470944881439209, ""Solubility_AqSolDB_drugbank_approved_percentile"": 62.17926186291741, ""VDss_Lombardo"": -2.3031351566314697, ""VDss_Lombardo_drugbank_approved_percentile"": 14.868189806678384, ""hERG"": 0.07388489693403244, ""hERG_drugbank_approved_percentile"": 28.295254833040424, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.6115000000000004, ""logP_drugbank_approved_percentile"": 54.692442882249566, ""molecular_weight"": 226.24699999999996, ""molecular_weight_drugbank_approved_percentile"": 21.827768014059757, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 46.53, ""tpsa_drugbank_approved_percentile"": 28.26010544815466}"
GA_g3_0063,3,NCONC(=O)c1ccccc1,GA_g2_0031,,NCCNC(=O)c1ccccc1,mutation,"{""child_canonical_smiles"": ""NCONC(=O)c1ccccc1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_2_6_to_8"", ""parent_ids"": [""GA_g2_0031""], ""parent_smiles"": [""NCCNC(=O)c1ccccc1""]}",evaluated,0.4998849908200619,2.1352945025843084,0.8679700321000483,high_AMES;high_DILI;high_Skin_Reaction,False,0.7840218037449176,True,166.18,0.2641999999999998,64.35,2,3,3,1,"{""AMES"": 0.8482494354248047, ""AMES_drugbank_approved_percentile"": 96.06326889279438, ""BBB_Martins"": 0.9643656015396118, ""BBB_Martins_drugbank_approved_percentile"": 83.30404217926187, ""BRENK_alert"": 2.0, ""BRENK_alert_drugbank_approved_percentile"": 87.9261862917399, ""Bioavailability_Ma"": 0.9506565928459167, ""Bioavailability_Ma_drugbank_approved_percentile"": 95.95782073813709, ""CYP1A2_Veith"": 0.30302003026008606, ""CYP1A2_Veith_drugbank_approved_percentile"": 72.58347978910369, ""CYP2C19_Veith"": 0.031234074383974075, ""CYP2C19_Veith_drugbank_approved_percentile"": 32.58347978910369, ""CYP2C9_Substrate_CarbonMangels"": 0.20922501385211945, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 72.091388400703, ""CYP2C9_Veith"": 0.0047864895313978195, ""CYP2C9_Veith_drugbank_approved_percentile"": 22.10896309314587, ""CYP2D6_Substrate_CarbonMangels"": 0.20208978652954102, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 68.04920913884007, ""CYP2D6_Veith"": 0.008341459557414055, ""CYP2D6_Veith_drugbank_approved_percentile"": 22.88224956063269, ""CYP3A4_Substrate_CarbonMangels"": 0.36202606558799744, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 42.601054481546576, ""CYP3A4_Veith"": 0.0034146264661103487, ""CYP3A4_Veith_drugbank_approved_percentile"": 26.326889279437612, ""Caco2_Wang"": -4.671239852905273, ""Caco2_Wang_drugbank_approved_percentile"": 68.7170474516696, ""Carcinogens_Lagunin"": 0.41924768686294556, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 88.8224956063269, ""Clearance_Hepatocyte_AZ"": 21.296236038208008, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 39.08611599297013, ""Clearance_Microsome_AZ"": -19.579233169555664, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 8.506151142355009, ""ClinTox"": 0.12614694237709045, ""ClinTox_drugbank_approved_percentile"": 57.22319859402461, ""DILI"": 0.5351486206054688, ""DILI_drugbank_approved_percentile"": 57.11775043936731, ""HIA_Hou"": 0.9974644780158997, ""HIA_Hou_drugbank_approved_percentile"": 49.03339191564148, ""Half_Life_Obach"": -4.598592281341553, ""Half_Life_Obach_drugbank_approved_percentile"": 14.586994727592268, ""HydrationFreeEnergy_FreeSolv"": -10.428765296936035, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 67.1353251318102, ""LD50_Zhu"": 2.261383056640625, ""LD50_Zhu_drugbank_approved_percentile"": 38.62917398945519, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.391005277633667, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 24.99121265377856, ""NIH_alert"": 1.0, ""NIH_alert_drugbank_approved_percentile"": 83.09314586994728, ""NR-AR"": 0.01465972512960434, ""NR-AR-LBD"": 0.013581795617938042, ""NR-AR-LBD_drugbank_approved_percentile"": 55.64147627416521, ""NR-AR_drugbank_approved_percentile"": 29.806678383128297, ""NR-AhR"": 0.058190830051898956, ""NR-AhR_drugbank_approved_percentile"": 64.74516695957821, ""NR-Aromatase"": 0.0033917396795004606, ""NR-Aromatase_drugbank_approved_percentile"": 24.88576449912127, ""NR-ER"": 0.07545273005962372, ""NR-ER-LBD"": 0.0038188539911061525, ""NR-ER-LBD_drugbank_approved_percentile"": 13.673110720562391, ""NR-ER_drugbank_approved_percentile"": 42.7768014059754, ""NR-PPAR-gamma"": 0.0030454560182988644, ""NR-PPAR-gamma_drugbank_approved_percentile"": 36.520210896309315, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.827619731426239, ""PAMPA_NCATS_drugbank_approved_percentile"": 54.76274165202109, ""PPBR_AZ"": 30.79117202758789, ""PPBR_AZ_drugbank_approved_percentile"": 15.254833040421794, ""Pgp_Broccatelli"": 0.0021576997824013233, ""Pgp_Broccatelli_drugbank_approved_percentile"": 20.0, ""QED"": 0.4998849908200619, ""QED_drugbank_approved_percentile"": 46.36203866432338, ""SR-ARE"": 0.0406804159283638, ""SR-ARE_drugbank_approved_percentile"": 22.31985940246046, ""SR-ATAD5"": 0.01397653203457594, ""SR-ATAD5_drugbank_approved_percentile"": 57.961335676625666, ""SR-HSE"": 0.00976470671594143, ""SR-HSE_drugbank_approved_percentile"": 40.94903339191565, ""SR-MMP"": 0.003192105097696185, ""SR-MMP_drugbank_approved_percentile"": 23.444639718804922, ""SR-p53"": 0.01427789032459259, ""SR-p53_drugbank_approved_percentile"": 35.39543057996485, ""Skin_Reaction"": 0.7198774218559265, ""Skin_Reaction_drugbank_approved_percentile"": 75.21968365553603, ""Solubility_AqSolDB"": -0.7148793935775757, ""Solubility_AqSolDB_drugbank_approved_percentile"": 87.2407732864675, ""VDss_Lombardo"": -2.604187488555908, ""VDss_Lombardo_drugbank_approved_percentile"": 12.33743409490334, ""hERG"": 0.08489266782999039, ""hERG_drugbank_approved_percentile"": 29.736379613356767, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 0.2641999999999998, ""logP_drugbank_approved_percentile"": 25.13181019332162, ""molecular_weight"": 166.18, ""molecular_weight_drugbank_approved_percentile"": 12.196836555360282, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 64.35, ""tpsa_drugbank_approved_percentile"": 42.56590509666081}"
GA_g3_0064,3,CCCc1ccc(CC(=O)O)cn1,GA_g2_0033,,CCCc1ccc(CC(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CCCc1ccc(CC(=O)O)cn1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_12_6_to_7"", ""parent_ids"": [""GA_g2_0033""], ""parent_smiles"": [""CCCc1ccc(CC(=O)O)cc1""]}",evaluated,0.764291262083468,1.9388166730857481,0.9150295438012108,high_DILI;low_PAMPA_NCATS,False,0.8767578693123634,True,179.219,1.6612,50.19,1,2,4,1,"{""AMES"": 0.03436785936355591, ""AMES_drugbank_approved_percentile"": 9.138840070298771, ""BBB_Martins"": 0.6433175802230835, ""BBB_Martins_drugbank_approved_percentile"": 43.79613356766257, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9371044039726257, ""Bioavailability_Ma_drugbank_approved_percentile"": 91.95079086115994, ""CYP1A2_Veith"": 0.00591839337721467, ""CYP1A2_Veith_drugbank_approved_percentile"": 25.97539543057997, ""CYP2C19_Veith"": 0.01063724048435688, ""CYP2C19_Veith_drugbank_approved_percentile"": 16.449912126537786, ""CYP2C9_Substrate_CarbonMangels"": 0.36299413442611694, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 93.21616871704747, ""CYP2C9_Veith"": 0.009348259307444096, ""CYP2C9_Veith_drugbank_approved_percentile"": 30.615114235500883, ""CYP2D6_Substrate_CarbonMangels"": 0.05248316377401352, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 31.107205623901585, ""CYP2D6_Veith"": 0.004523729905486107, ""CYP2D6_Veith_drugbank_approved_percentile"": 14.13005272407733, ""CYP3A4_Substrate_CarbonMangels"": 0.16047775745391846, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 22.671353251318102, ""CYP3A4_Veith"": 0.000428143423050642, ""CYP3A4_Veith_drugbank_approved_percentile"": 12.829525483304044, ""Caco2_Wang"": -4.759538173675537, ""Caco2_Wang_drugbank_approved_percentile"": 62.39015817223199, ""Carcinogens_Lagunin"": 0.31080514192581177, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 78.48857644991213, ""Clearance_Hepatocyte_AZ"": 21.24454116821289, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 38.98066783831283, ""Clearance_Microsome_AZ"": -10.389298439025879, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 14.481546572934976, ""ClinTox"": 0.0979003980755806, ""ClinTox_drugbank_approved_percentile"": 50.26362038664324, ""DILI"": 0.6100642085075378, ""DILI_drugbank_approved_percentile"": 60.913884007029885, ""HIA_Hou"": 0.9726830720901489, ""HIA_Hou_drugbank_approved_percentile"": 34.09490333919157, ""Half_Life_Obach"": -15.003637313842773, ""Half_Life_Obach_drugbank_approved_percentile"": 3.9718804920913886, ""HydrationFreeEnergy_FreeSolv"": -9.670256614685059, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 72.51318101933217, ""LD50_Zhu"": 2.0329971313476562, ""LD50_Zhu_drugbank_approved_percentile"": 25.06151142355009, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.7135133147239685, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 20.91388400702988, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.020038694143295288, ""NR-AR-LBD"": 0.005249431822448969, ""NR-AR-LBD_drugbank_approved_percentile"": 29.173989455184536, ""NR-AR_drugbank_approved_percentile"": 40.597539543058, ""NR-AhR"": 0.003779399674385786, ""NR-AhR_drugbank_approved_percentile"": 23.19859402460457, ""NR-Aromatase"": 0.001528535271063447, ""NR-Aromatase_drugbank_approved_percentile"": 15.184534270650264, ""NR-ER"": 0.05078532546758652, ""NR-ER-LBD"": 0.006226630415767431, ""NR-ER-LBD_drugbank_approved_percentile"": 23.02284710017575, ""NR-ER_drugbank_approved_percentile"": 21.898066783831286, ""NR-PPAR-gamma"": 0.0128925247117877, ""NR-PPAR-gamma_drugbank_approved_percentile"": 62.03866432337435, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.34213176369667053, ""PAMPA_NCATS_drugbank_approved_percentile"": 27.768014059753956, ""PPBR_AZ"": 56.625579833984375, ""PPBR_AZ_drugbank_approved_percentile"": 33.25131810193322, ""Pgp_Broccatelli"": 0.003583841724321246, ""Pgp_Broccatelli_drugbank_approved_percentile"": 24.323374340949037, ""QED"": 0.764291262083468, ""QED_drugbank_approved_percentile"": 84.04217926186293, ""SR-ARE"": 0.022777175530791283, ""SR-ARE_drugbank_approved_percentile"": 11.880492091388401, ""SR-ATAD5"": 0.002350396476686001, ""SR-ATAD5_drugbank_approved_percentile"": 26.186291739894553, ""SR-HSE"": 0.003542765974998474, ""SR-HSE_drugbank_approved_percentile"": 21.687170474516698, ""SR-MMP"": 0.0017014959594234824, ""SR-MMP_drugbank_approved_percentile"": 17.082601054481547, ""SR-p53"": 0.00532187707722187, ""SR-p53_drugbank_approved_percentile"": 21.0896309314587, ""Skin_Reaction"": 0.304466187953949, ""Skin_Reaction_drugbank_approved_percentile"": 21.93321616871705, ""Solubility_AqSolDB"": -1.3507988452911377, ""Solubility_AqSolDB_drugbank_approved_percentile"": 79.36731107205624, ""VDss_Lombardo"": -2.2390875816345215, ""VDss_Lombardo_drugbank_approved_percentile"": 15.114235500878737, ""hERG"": 0.017883900552988052, ""hERG_drugbank_approved_percentile"": 11.423550087873464, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 1.6612, ""logP_drugbank_approved_percentile"": 39.75395430579965, ""molecular_weight"": 179.219, ""molecular_weight_drugbank_approved_percentile"": 14.059753954305801, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 50.19, ""tpsa_drugbank_approved_percentile"": 31.177504393673114}"
GA_g3_0065,3,CCCc1ccc(CCO)cc1,GA_g2_0033,,CCCc1ccc(CC(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CCCc1ccc(CCO)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_8_at_9"", ""parent_ids"": [""GA_g2_0033""], ""parent_smiles"": [""CCCc1ccc(CC(=O)O)cc1""]}",evaluated,0.7227655148102442,1.5301809279236753,0.8872886075879689,high_Skin_Reaction,False,0.8652440041192673,True,164.248,2.1738999999999997,20.23,1,1,4,1,"{""AMES"": 0.09239683300256729, ""AMES_drugbank_approved_percentile"": 25.729349736379614, ""BBB_Martins"": 0.9305278658866882, ""BBB_Martins_drugbank_approved_percentile"": 73.84885764499121, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8595685958862305, ""Bioavailability_Ma_drugbank_approved_percentile"": 65.69420035149385, ""CYP1A2_Veith"": 0.34701892733573914, ""CYP1A2_Veith_drugbank_approved_percentile"": 74.86818980667839, ""CYP2C19_Veith"": 0.3148297071456909, ""CYP2C19_Veith_drugbank_approved_percentile"": 75.21968365553603, ""CYP2C9_Substrate_CarbonMangels"": 0.24097426235675812, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 78.06678383128296, ""CYP2C9_Veith"": 0.08826501667499542, ""CYP2C9_Veith_drugbank_approved_percentile"": 64.18277680140598, ""CYP2D6_Substrate_CarbonMangels"": 0.2749794125556946, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 75.18453427065027, ""CYP2D6_Veith"": 0.11154527962207794, ""CYP2D6_Veith_drugbank_approved_percentile"": 62.14411247803164, ""CYP3A4_Substrate_CarbonMangels"": 0.5076693296432495, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 56.8365553602812, ""CYP3A4_Veith"": 0.02957097254693508, ""CYP3A4_Veith_drugbank_approved_percentile"": 44.00702987697716, ""Caco2_Wang"": -4.283392906188965, ""Caco2_Wang_drugbank_approved_percentile"": 93.39191564147629, ""Carcinogens_Lagunin"": 0.12845702469348907, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 39.613356766256594, ""Clearance_Hepatocyte_AZ"": 106.70723724365234, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 90.12302284710019, ""Clearance_Microsome_AZ"": 50.26395797729492, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 68.75219683655537, ""ClinTox"": 0.04053051024675369, ""ClinTox_drugbank_approved_percentile"": 26.46748681898067, ""DILI"": 0.21873655915260315, ""DILI_drugbank_approved_percentile"": 36.44991212653779, ""HIA_Hou"": 0.9998863935470581, ""HIA_Hou_drugbank_approved_percentile"": 73.14586994727593, ""Half_Life_Obach"": 7.445807456970215, ""Half_Life_Obach_drugbank_approved_percentile"": 35.254833040421794, ""HydrationFreeEnergy_FreeSolv"": -5.481439590454102, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 92.26713532513182, ""LD50_Zhu"": 1.7495143413543701, ""LD50_Zhu_drugbank_approved_percentile"": 11.985940246045695, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 2.4662575721740723, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 70.22847100175747, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.012351019307971, ""NR-AR-LBD"": 0.004886317998170853, ""NR-AR-LBD_drugbank_approved_percentile"": 27.275922671353253, ""NR-AR_drugbank_approved_percentile"": 24.463971880492092, ""NR-AhR"": 0.011089310981333256, ""NR-AhR_drugbank_approved_percentile"": 41.30052724077329, ""NR-Aromatase"": 0.02794792130589485, ""NR-Aromatase_drugbank_approved_percentile"": 54.72759226713533, ""NR-ER"": 0.10396255552768707, ""NR-ER-LBD"": 0.02795756421983242, ""NR-ER-LBD_drugbank_approved_percentile"": 61.93321616871705, ""NR-ER_drugbank_approved_percentile"": 58.840070298769774, ""NR-PPAR-gamma"": 0.028558364138007164, ""NR-PPAR-gamma_drugbank_approved_percentile"": 72.86467486818981, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9515286684036255, ""PAMPA_NCATS_drugbank_approved_percentile"": 79.47275922671353, ""PPBR_AZ"": 74.2291259765625, ""PPBR_AZ_drugbank_approved_percentile"": 50.05272407732865, ""Pgp_Broccatelli"": 0.0804138034582138, ""Pgp_Broccatelli_drugbank_approved_percentile"": 50.474516695957824, ""QED"": 0.7227655148102442, ""QED_drugbank_approved_percentile"": 78.20738137082601, ""SR-ARE"": 0.09084271639585495, ""SR-ARE_drugbank_approved_percentile"": 41.47627416520211, ""SR-ATAD5"": 0.004882968030869961, ""SR-ATAD5_drugbank_approved_percentile"": 37.99648506151143, ""SR-HSE"": 0.0401320680975914, ""SR-HSE_drugbank_approved_percentile"": 67.83831282952549, ""SR-MMP"": 0.09910647571086884, ""SR-MMP_drugbank_approved_percentile"": 64.28822495606327, ""SR-p53"": 0.01643850840628147, ""SR-p53_drugbank_approved_percentile"": 38.13708260105449, ""Skin_Reaction"": 0.6752363443374634, ""Skin_Reaction_drugbank_approved_percentile"": 70.08787346221442, ""Solubility_AqSolDB"": -2.4971251487731934, ""Solubility_AqSolDB_drugbank_approved_percentile"": 61.652021089630935, ""VDss_Lombardo"": 2.297877073287964, ""VDss_Lombardo_drugbank_approved_percentile"": 57.68014059753955, ""hERG"": 0.25903448462486267, ""hERG_drugbank_approved_percentile"": 47.34622144112478, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.1738999999999997, ""logP_drugbank_approved_percentile"": 47.065026362038665, ""molecular_weight"": 164.248, ""molecular_weight_drugbank_approved_percentile"": 11.845342706502636, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 20.23, ""tpsa_drugbank_approved_percentile"": 9.666080843585238}"
GA_g3_0066,3,NNCCNC(=O)c1ccccc1,GA_g2_0031,,NCCNC(=O)c1ccccc1,mutation,"{""child_canonical_smiles"": ""NNCCNC(=O)c1ccccc1"", ""operation"": ""mutation"", ""operator_detail"": ""add_7_to_atom_0"", ""parent_ids"": [""GA_g2_0031""], ""parent_smiles"": [""NCCNC(=O)c1ccccc1""]}",evaluated,0.3427469688024988,1.798853887222963,0.8668467976709103,high_AMES;high_Skin_Reaction,False,0.753577415396341,True,179.22299999999998,-0.12029999999999963,67.15,3,3,4,1,"{""AMES"": 0.6991263031959534, ""AMES_drugbank_approved_percentile"": 91.24780316344464, ""BBB_Martins"": 0.9351512789726257, ""BBB_Martins_drugbank_approved_percentile"": 74.90333919156416, ""BRENK_alert"": 3.0, ""BRENK_alert_drugbank_approved_percentile"": 96.62565905096662, ""Bioavailability_Ma"": 0.8906975984573364, ""Bioavailability_Ma_drugbank_approved_percentile"": 75.39543057996485, ""CYP1A2_Veith"": 0.39205414056777954, ""CYP1A2_Veith_drugbank_approved_percentile"": 76.76625659050967, ""CYP2C19_Veith"": 0.03195153921842575, ""CYP2C19_Veith_drugbank_approved_percentile"": 32.89982425307557, ""CYP2C9_Substrate_CarbonMangels"": 0.099552221596241, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 37.11775043936731, ""CYP2C9_Veith"": 0.00443627592176199, ""CYP2C9_Veith_drugbank_approved_percentile"": 21.265377855887525, ""CYP2D6_Substrate_CarbonMangels"": 0.3592197299003601, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 80.66783831282953, ""CYP2D6_Veith"": 0.06346128135919571, ""CYP2D6_Veith_drugbank_approved_percentile"": 53.00527240773287, ""CYP3A4_Substrate_CarbonMangels"": 0.23112332820892334, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 30.896309314586997, ""CYP3A4_Veith"": 0.018022527918219566, ""CYP3A4_Veith_drugbank_approved_percentile"": 39.54305799648507, ""Caco2_Wang"": -4.927206993103027, ""Caco2_Wang_drugbank_approved_percentile"": 50.68541300527241, ""Carcinogens_Lagunin"": 0.4305710792541504, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 89.59578207381372, ""Clearance_Hepatocyte_AZ"": 10.6131010055542, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 26.713532513181022, ""Clearance_Microsome_AZ"": -23.83950424194336, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 5.764499121265378, ""ClinTox"": 0.0939817875623703, ""ClinTox_drugbank_approved_percentile"": 49.068541300527244, ""DILI"": 0.23837533593177795, ""DILI_drugbank_approved_percentile"": 38.45342706502637, ""HIA_Hou"": 0.9987891912460327, ""HIA_Hou_drugbank_approved_percentile"": 54.6572934973638, ""Half_Life_Obach"": 2.0177009105682373, ""Half_Life_Obach_drugbank_approved_percentile"": 25.51845342706503, ""HydrationFreeEnergy_FreeSolv"": -12.272354125976562, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 52.72407732864675, ""LD50_Zhu"": 2.451598882675171, ""LD50_Zhu_drugbank_approved_percentile"": 50.896309314587, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.7505136728286743, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 20.562390158172235, ""NIH_alert"": 1.0, ""NIH_alert_drugbank_approved_percentile"": 83.09314586994728, ""NR-AR"": 0.02538386918604374, ""NR-AR-LBD"": 0.010638048872351646, ""NR-AR-LBD_drugbank_approved_percentile"": 48.787346221441126, ""NR-AR_drugbank_approved_percentile"": 49.63093145869948, ""NR-AhR"": 0.12294475734233856, ""NR-AhR_drugbank_approved_percentile"": 73.91915641476275, ""NR-Aromatase"": 0.004157163668423891, ""NR-Aromatase_drugbank_approved_percentile"": 27.346221441124783, ""NR-ER"": 0.0600428581237793, ""NR-ER-LBD"": 0.003324249293655157, ""NR-ER-LBD_drugbank_approved_percentile"": 11.388400702987699, ""NR-ER_drugbank_approved_percentile"": 30.790861159929705, ""NR-PPAR-gamma"": 0.0005512253264896572, ""NR-PPAR-gamma_drugbank_approved_percentile"": 13.42706502636204, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.7975740432739258, ""PAMPA_NCATS_drugbank_approved_percentile"": 51.63444639718806, ""PPBR_AZ"": 21.542301177978516, ""PPBR_AZ_drugbank_approved_percentile"": 9.947275922671354, ""Pgp_Broccatelli"": 0.003736603306606412, ""Pgp_Broccatelli_drugbank_approved_percentile"": 24.92091388400703, ""QED"": 0.3427469688024988, ""QED_drugbank_approved_percentile"": 25.413005272407734, ""SR-ARE"": 0.03076612576842308, ""SR-ARE_drugbank_approved_percentile"": 16.62565905096661, ""SR-ATAD5"": 0.0045489058829844, ""SR-ATAD5_drugbank_approved_percentile"": 37.188049209138846, ""SR-HSE"": 0.00632359366863966, ""SR-HSE_drugbank_approved_percentile"": 31.950790861159934, ""SR-MMP"": 0.001837422838434577, ""SR-MMP_drugbank_approved_percentile"": 17.926186291739896, ""SR-p53"": 0.006390310823917389, ""SR-p53_drugbank_approved_percentile"": 23.40949033391916, ""Skin_Reaction"": 0.7344343662261963, ""Skin_Reaction_drugbank_approved_percentile"": 76.94200351493849, ""Solubility_AqSolDB"": -0.9766899943351746, ""Solubility_AqSolDB_drugbank_approved_percentile"": 83.65553602811951, ""VDss_Lombardo"": -1.7701528072357178, ""VDss_Lombardo_drugbank_approved_percentile"": 19.297012302284713, ""hERG"": 0.29513752460479736, ""hERG_drugbank_approved_percentile"": 50.017574692442885, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 3.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 78.20738137082601, ""logP"": -0.12029999999999963, ""logP_drugbank_approved_percentile"": 21.15992970123023, ""molecular_weight"": 179.22299999999998, ""molecular_weight_drugbank_approved_percentile"": 14.059753954305801, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 67.15, ""tpsa_drugbank_approved_percentile"": 44.8506151142355}"
GA_g3_0067,3,OCCCNCCCO,,GA_g2_0033;GA_g2_0040,CCCc1ccc(CC(=O)O)cc1;O=C(NCCCO)c1ccc(F)cc1,crossover,"{""child_canonical_smiles"": ""OCCCNCCCO"", ""operation"": ""crossover"", ""operator_detail"": {""operator"": ""brics_crossover"", ""parent_fragment_counts"": [3, 4], ""selected_fragments"": [""[16*]c1ccc([16*])cc1"", ""[5*]N[5*]"", ""[4*]CCCO""]}, ""parent_ids"": [""GA_g2_0033"", ""GA_g2_0040""], ""parent_smiles"": [""CCCc1ccc(CC(=O)O)cc1"", ""O=C(NCCCO)c1ccc(F)cc1""]}",evaluated,0.42159096980496363,2.1073024687640185,0.917676616875623,high_Skin_Reaction,False,0.7792604848018263,False,133.191,-0.6592000000000002,52.489999999999995,3,3,6,0,"{""AMES"": 0.2348187416791916, ""AMES_drugbank_approved_percentile"": 52.26713532513182, ""BBB_Martins"": 0.8029025793075562, ""BBB_Martins_drugbank_approved_percentile"": 57.57469244288225, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.809600830078125, ""Bioavailability_Ma_drugbank_approved_percentile"": 52.89982425307558, ""CYP1A2_Veith"": 0.0015915846452116966, ""CYP1A2_Veith_drugbank_approved_percentile"": 16.660808435852374, ""CYP2C19_Veith"": 0.001240317476913333, ""CYP2C19_Veith_drugbank_approved_percentile"": 2.6010544815465733, ""CYP2C9_Substrate_CarbonMangels"": 0.030674461275339127, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 15.957820738137084, ""CYP2C9_Veith"": 0.00017889775335788727, ""CYP2C9_Veith_drugbank_approved_percentile"": 2.5307557117750443, ""CYP2D6_Substrate_CarbonMangels"": 0.20073044300079346, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 67.97891036906854, ""CYP2D6_Veith"": 0.002401132835075259, ""CYP2D6_Veith_drugbank_approved_percentile"": 7.451669595782074, ""CYP3A4_Substrate_CarbonMangels"": 0.06287840008735657, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 10.298769771528999, ""CYP3A4_Veith"": 9.403029980603606e-05, ""CYP3A4_Veith_drugbank_approved_percentile"": 4.92091388400703, ""Caco2_Wang"": -4.854345798492432, ""Caco2_Wang_drugbank_approved_percentile"": 55.36028119507909, ""Carcinogens_Lagunin"": 0.37375742197036743, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 85.37785588752197, ""Clearance_Hepatocyte_AZ"": 22.903886795043945, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 41.15992970123023, ""Clearance_Microsome_AZ"": -43.923545837402344, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 0.49209138840070304, ""ClinTox"": 0.00788632221519947, ""ClinTox_drugbank_approved_percentile"": 5.869947275922672, ""DILI"": 0.021820971742272377, ""DILI_drugbank_approved_percentile"": 5.448154657293498, ""HIA_Hou"": 0.9611090421676636, ""HIA_Hou_drugbank_approved_percentile"": 32.337434094903344, ""Half_Life_Obach"": 19.2902774810791, ""Half_Life_Obach_drugbank_approved_percentile"": 56.871704745166966, ""HydrationFreeEnergy_FreeSolv"": -10.887552261352539, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 63.72583479789104, ""LD50_Zhu"": 1.4150354862213135, ""LD50_Zhu_drugbank_approved_percentile"": 4.077328646748683, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -1.87571120262146, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 9.490333919156416, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.009857257828116417, ""NR-AR-LBD"": 0.004603024572134018, ""NR-AR-LBD_drugbank_approved_percentile"": 25.869947275922673, ""NR-AR_drugbank_approved_percentile"": 17.750439367311074, ""NR-AhR"": 0.0015989817911759019, ""NR-AhR_drugbank_approved_percentile"": 12.899824253075572, ""NR-Aromatase"": 0.00036362005630508065, ""NR-Aromatase_drugbank_approved_percentile"": 4.92091388400703, ""NR-ER"": 0.025809798389673233, ""NR-ER-LBD"": 0.0016790253575891256, ""NR-ER-LBD_drugbank_approved_percentile"": 4.639718804920914, ""NR-ER_drugbank_approved_percentile"": 3.690685413005273, ""NR-PPAR-gamma"": 0.0002340425708098337, ""NR-PPAR-gamma_drugbank_approved_percentile"": 7.943760984182777, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.5407047867774963, ""PAMPA_NCATS_drugbank_approved_percentile"": 35.67662565905097, ""PPBR_AZ"": -5.666085720062256, ""PPBR_AZ_drugbank_approved_percentile"": 1.827768014059754, ""Pgp_Broccatelli"": 0.0002241333422716707, ""Pgp_Broccatelli_drugbank_approved_percentile"": 4.674868189806679, ""QED"": 0.42159096980496363, ""QED_drugbank_approved_percentile"": 35.887521968365554, ""SR-ARE"": 0.014935518614947796, ""SR-ARE_drugbank_approved_percentile"": 6.221441124780317, ""SR-ATAD5"": 0.0003357146924827248, ""SR-ATAD5_drugbank_approved_percentile"": 6.643233743409491, ""SR-HSE"": 0.0018048349302262068, ""SR-HSE_drugbank_approved_percentile"": 13.49736379613357, ""SR-MMP"": 0.0002053015195997432, ""SR-MMP_drugbank_approved_percentile"": 4.745166959578208, ""SR-p53"": 0.0012113057309761643, ""SR-p53_drugbank_approved_percentile"": 6.221441124780317, ""Skin_Reaction"": 0.8079239130020142, ""Skin_Reaction_drugbank_approved_percentile"": 85.72934973637962, ""Solubility_AqSolDB"": 0.6403858065605164, ""Solubility_AqSolDB_drugbank_approved_percentile"": 98.24253075571178, ""VDss_Lombardo"": 3.4815964698791504, ""VDss_Lombardo_drugbank_approved_percentile"": 65.76449912126539, ""hERG"": 0.019570110365748405, ""hERG_drugbank_approved_percentile"": 12.548330404217927, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 3.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 78.20738137082601, ""logP"": -0.6592000000000002, ""logP_drugbank_approved_percentile"": 16.62565905096661, ""molecular_weight"": 133.191, ""molecular_weight_drugbank_approved_percentile"": 6.818980667838313, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 52.489999999999995, ""tpsa_drugbank_approved_percentile"": 32.12653778558875}"
GA_g3_0068,3,NCCNCc1ccccc1,GA_g2_0031,,NCCNC(=O)c1ccccc1,mutation,"{""child_canonical_smiles"": ""NCCNCc1ccccc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_8_at_5"", ""parent_ids"": [""GA_g2_0031""], ""parent_smiles"": [""NCCNC(=O)c1ccccc1""]}",evaluated,0.6210413461036821,1.519265720912614,0.874520898071178,high_Skin_Reaction,False,0.8343706928548225,True,150.225,0.7348999999999992,38.05,2,2,4,1,"{""AMES"": 0.39690279960632324, ""AMES_drugbank_approved_percentile"": 69.94727592267137, ""BBB_Martins"": 0.8955711126327515, ""BBB_Martins_drugbank_approved_percentile"": 67.90861159929702, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8035537600517273, ""Bioavailability_Ma_drugbank_approved_percentile"": 51.564147627416524, ""CYP1A2_Veith"": 0.20041856169700623, ""CYP1A2_Veith_drugbank_approved_percentile"": 65.83479789103691, ""CYP2C19_Veith"": 0.02961353026330471, ""CYP2C19_Veith_drugbank_approved_percentile"": 31.810193321616875, ""CYP2C9_Substrate_CarbonMangels"": 0.055670104920864105, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 24.077328646748683, ""CYP2C9_Veith"": 0.002608268056064844, ""CYP2C9_Veith_drugbank_approved_percentile"": 15.957820738137084, ""CYP2D6_Substrate_CarbonMangels"": 0.48178014159202576, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 86.18629173989456, ""CYP2D6_Veith"": 0.34192755818367004, ""CYP2D6_Veith_drugbank_approved_percentile"": 79.43760984182778, ""CYP3A4_Substrate_CarbonMangels"": 0.1094699278473854, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 16.660808435852374, ""CYP3A4_Veith"": 0.008294779807329178, ""CYP3A4_Veith_drugbank_approved_percentile"": 33.25131810193322, ""Caco2_Wang"": -4.806248664855957, ""Caco2_Wang_drugbank_approved_percentile"": 58.734622144112485, ""Carcinogens_Lagunin"": 0.4498457908630371, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 90.7908611599297, ""Clearance_Hepatocyte_AZ"": 18.97792625427246, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 36.02811950790861, ""Clearance_Microsome_AZ"": -25.81197738647461, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 4.745166959578208, ""ClinTox"": 0.04207680746912956, ""ClinTox_drugbank_approved_percentile"": 27.592267135325134, ""DILI"": 0.044268276542425156, ""DILI_drugbank_approved_percentile"": 8.681898066783832, ""HIA_Hou"": 0.9973206520080566, ""HIA_Hou_drugbank_approved_percentile"": 48.822495606326896, ""Half_Life_Obach"": -1.8479856252670288, ""Half_Life_Obach_drugbank_approved_percentile"": 19.297012302284713, ""HydrationFreeEnergy_FreeSolv"": -9.580023765563965, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 73.21616871704745, ""LD50_Zhu"": 2.365811347961426, ""LD50_Zhu_drugbank_approved_percentile"": 44.8506151142355, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.917197585105896, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 18.699472759226715, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.0181991346180439, ""NR-AR-LBD"": 0.004823042079806328, ""NR-AR-LBD_drugbank_approved_percentile"": 26.99472759226714, ""NR-AR_drugbank_approved_percentile"": 36.977152899824254, ""NR-AhR"": 0.04034450650215149, ""NR-AhR_drugbank_approved_percentile"": 59.367311072056246, ""NR-Aromatase"": 0.006211979780346155, ""NR-Aromatase_drugbank_approved_percentile"": 32.89982425307557, ""NR-ER"": 0.04044926539063454, ""NR-ER-LBD"": 0.0035833711735904217, ""NR-ER-LBD_drugbank_approved_percentile"": 12.65377855887522, ""NR-ER_drugbank_approved_percentile"": 13.462214411247805, ""NR-PPAR-gamma"": 0.00040229115984402597, ""NR-PPAR-gamma_drugbank_approved_percentile"": 11.142355008787348, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.7354713678359985, ""PAMPA_NCATS_drugbank_approved_percentile"": 46.57293497363796, ""PPBR_AZ"": 17.827495574951172, ""PPBR_AZ_drugbank_approved_percentile"": 7.943760984182777, ""Pgp_Broccatelli"": 0.00518024992197752, ""Pgp_Broccatelli_drugbank_approved_percentile"": 27.31107205623902, ""QED"": 0.6210413461036821, ""QED_drugbank_approved_percentile"": 62.98769771528999, ""SR-ARE"": 0.03417067974805832, ""SR-ARE_drugbank_approved_percentile"": 18.840070298769774, ""SR-ATAD5"": 0.0009007180924527347, ""SR-ATAD5_drugbank_approved_percentile"": 14.13005272407733, ""SR-HSE"": 0.006641390733420849, ""SR-HSE_drugbank_approved_percentile"": 32.93497363796134, ""SR-MMP"": 0.003798794699832797, ""SR-MMP_drugbank_approved_percentile"": 25.729349736379614, ""SR-p53"": 0.0024490312207490206, ""SR-p53_drugbank_approved_percentile"": 12.02108963093146, ""Skin_Reaction"": 0.8633893728256226, ""Skin_Reaction_drugbank_approved_percentile"": 91.38840070298771, ""Solubility_AqSolDB"": -0.37174129486083984, ""Solubility_AqSolDB_drugbank_approved_percentile"": 91.28295254833041, ""VDss_Lombardo"": -1.3560611009597778, ""VDss_Lombardo_drugbank_approved_percentile"": 22.987697715289986, ""hERG"": 0.37778133153915405, ""hERG_drugbank_approved_percentile"": 56.20386643233744, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 0.7348999999999992, ""logP_drugbank_approved_percentile"": 29.455184534270654, ""molecular_weight"": 150.225, ""molecular_weight_drugbank_approved_percentile"": 9.630931458699473, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 38.05, ""tpsa_drugbank_approved_percentile"": 20.720562390158175}"
GA_g3_0069,3,Cc1cc(OC(C)C)ccc1C(C)C(O)O,GA_g2_0048,,Cc1cc(OC(C)C)ccc1C(C)C(=O)O,mutation,"{""child_canonical_smiles"": ""Cc1cc(OC(C)C)ccc1C(C)C(O)O"", ""operation"": ""mutation"", ""operator_detail"": ""bond_13_14_to_SINGLE"", ""parent_ids"": [""GA_g2_0048""], ""parent_smiles"": [""Cc1cc(OC(C)C)ccc1C(C)C(=O)O""]}",evaluated,0.7707537924373864,2.851246051762196,0.8819322059517382,,False,0.83813443934979,True,224.3,2.1964200000000007,49.69,2,3,4,1,"{""AMES"": 0.030530568212270737, ""AMES_drugbank_approved_percentile"": 8.1195079086116, ""BBB_Martins"": 0.5232240557670593, ""BBB_Martins_drugbank_approved_percentile"": 34.516695957820744, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8622334599494934, ""Bioavailability_Ma_drugbank_approved_percentile"": 66.32688927943761, ""CYP1A2_Veith"": 0.08273842930793762, ""CYP1A2_Veith_drugbank_approved_percentile"": 52.86467486818981, ""CYP2C19_Veith"": 0.2048172950744629, ""CYP2C19_Veith_drugbank_approved_percentile"": 65.58875219683657, ""CYP2C9_Substrate_CarbonMangels"": 0.2686055302619934, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 83.12829525483305, ""CYP2C9_Veith"": 0.11286622285842896, ""CYP2C9_Veith_drugbank_approved_percentile"": 67.41652021089631, ""CYP2D6_Substrate_CarbonMangels"": 0.2425086498260498, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 72.37258347978911, ""CYP2D6_Veith"": 0.12739259004592896, ""CYP2D6_Veith_drugbank_approved_percentile"": 64.42882249560633, ""CYP3A4_Substrate_CarbonMangels"": 0.5202760696411133, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 58.03163444639719, ""CYP3A4_Veith"": 0.04648146033287048, ""CYP3A4_Veith_drugbank_approved_percentile"": 48.85764499121266, ""Caco2_Wang"": -4.759172439575195, ""Caco2_Wang_drugbank_approved_percentile"": 62.39015817223199, ""Carcinogens_Lagunin"": 0.17447878420352936, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 52.72407732864675, ""Clearance_Hepatocyte_AZ"": 38.907012939453125, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 56.06326889279438, ""Clearance_Microsome_AZ"": 9.616720199584961, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 33.145869947275926, ""ClinTox"": 0.057238537818193436, ""ClinTox_drugbank_approved_percentile"": 34.97363796133568, ""DILI"": 0.252815306186676, ""DILI_drugbank_approved_percentile"": 39.57820738137083, ""HIA_Hou"": 0.9948283433914185, ""HIA_Hou_drugbank_approved_percentile"": 44.11247803163445, ""Half_Life_Obach"": 11.359800338745117, ""Half_Life_Obach_drugbank_approved_percentile"": 42.35500878734622, ""HydrationFreeEnergy_FreeSolv"": -10.970660209655762, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 62.98769771528999, ""LD50_Zhu"": 2.4608685970306396, ""LD50_Zhu_drugbank_approved_percentile"": 51.493848857645, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.7634437084197998, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 57.89103690685413, ""NIH_alert"": 1.0, ""NIH_alert_drugbank_approved_percentile"": 83.09314586994728, ""NR-AR"": 0.010308673605322838, ""NR-AR-LBD"": 0.0036770321894437075, ""NR-AR-LBD_drugbank_approved_percentile"": 21.0896309314587, ""NR-AR_drugbank_approved_percentile"": 18.945518453427066, ""NR-AhR"": 0.019374120980501175, ""NR-AhR_drugbank_approved_percentile"": 48.927943760984185, ""NR-Aromatase"": 0.06552981585264206, ""NR-Aromatase_drugbank_approved_percentile"": 68.57644991212655, ""NR-ER"": 0.09968222677707672, ""NR-ER-LBD"": 0.0525113120675087, ""NR-ER-LBD_drugbank_approved_percentile"": 76.27416520210897, ""NR-ER_drugbank_approved_percentile"": 56.76625659050967, ""NR-PPAR-gamma"": 0.05642126128077507, ""NR-PPAR-gamma_drugbank_approved_percentile"": 81.65202108963094, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.8216780424118042, ""PAMPA_NCATS_drugbank_approved_percentile"": 53.919156414762746, ""PPBR_AZ"": 67.55247497558594, ""PPBR_AZ_drugbank_approved_percentile"": 43.47978910369069, ""Pgp_Broccatelli"": 0.1335173100233078, ""Pgp_Broccatelli_drugbank_approved_percentile"": 56.48506151142355, ""QED"": 0.7707537924373864, ""QED_drugbank_approved_percentile"": 85.02636203866433, ""SR-ARE"": 0.14817777276039124, ""SR-ARE_drugbank_approved_percentile"": 54.13005272407733, ""SR-ATAD5"": 0.0038211338687688112, ""SR-ATAD5_drugbank_approved_percentile"": 34.20035149384886, ""SR-HSE"": 0.04447965696454048, ""SR-HSE_drugbank_approved_percentile"": 70.08787346221442, ""SR-MMP"": 0.289760559797287, ""SR-MMP_drugbank_approved_percentile"": 78.5237258347979, ""SR-p53"": 0.022239884361624718, ""SR-p53_drugbank_approved_percentile"": 44.3585237258348, ""Skin_Reaction"": 0.4919493794441223, ""Skin_Reaction_drugbank_approved_percentile"": 45.30755711775044, ""Solubility_AqSolDB"": -2.0849475860595703, ""Solubility_AqSolDB_drugbank_approved_percentile"": 69.8066783831283, ""VDss_Lombardo"": 5.153176307678223, ""VDss_Lombardo_drugbank_approved_percentile"": 74.97363796133568, ""hERG"": 0.3357609510421753, ""hERG_drugbank_approved_percentile"": 53.32161687170475, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 2.1964200000000007, ""logP_drugbank_approved_percentile"": 47.45166959578208, ""molecular_weight"": 224.3, ""molecular_weight_drugbank_approved_percentile"": 21.652021089630935, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 49.69, ""tpsa_drugbank_approved_percentile"": 30.492091388400706}"
GA_g3_0070,3,CCC(N)c1ccc(CC(=O)O)cc1,GA_g2_0033,,CCCc1ccc(CC(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CCC(N)c1ccc(CC(=O)O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""add_7_to_atom_2"", ""parent_ids"": [""GA_g2_0033""], ""parent_smiles"": [""CCCc1ccc(CC(=O)O)cc1""]}",evaluated,0.7649074418234921,2.2515026849515785,0.8971050496264878,low_PAMPA_NCATS,False,0.8601601693169154,True,193.24599999999998,1.7235000000000003,63.32000000000001,2,2,4,1,"{""AMES"": 0.11052503436803818, ""AMES_drugbank_approved_percentile"": 29.912126537785593, ""BBB_Martins"": 0.4166885018348694, ""BBB_Martins_drugbank_approved_percentile"": 26.85413005272408, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.7761895060539246, ""Bioavailability_Ma_drugbank_approved_percentile"": 46.08084358523726, ""CYP1A2_Veith"": 0.009279945865273476, ""CYP1A2_Veith_drugbank_approved_percentile"": 29.630931458699475, ""CYP2C19_Veith"": 0.016801536083221436, ""CYP2C19_Veith_drugbank_approved_percentile"": 22.917398945518457, ""CYP2C9_Substrate_CarbonMangels"": 0.12181900441646576, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 46.08084358523726, ""CYP2C9_Veith"": 0.01213253103196621, ""CYP2C9_Veith_drugbank_approved_percentile"": 34.833040421792624, ""CYP2D6_Substrate_CarbonMangels"": 0.08484995365142822, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 43.12829525483304, ""CYP2D6_Veith"": 0.031702883541584015, ""CYP2D6_Veith_drugbank_approved_percentile"": 41.86291739894552, ""CYP3A4_Substrate_CarbonMangels"": 0.151004821062088, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 21.79261862917399, ""CYP3A4_Veith"": 0.0030235357116907835, ""CYP3A4_Veith_drugbank_approved_percentile"": 25.096660808435853, ""Caco2_Wang"": -5.348484992980957, ""Caco2_Wang_drugbank_approved_percentile"": 28.64674868189807, ""Carcinogens_Lagunin"": 0.20937037467956543, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 61.335676625659055, ""Clearance_Hepatocyte_AZ"": -4.518710136413574, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 11.915641476274166, ""Clearance_Microsome_AZ"": -27.476497650146484, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 3.9718804920913886, ""ClinTox"": 0.13638253509998322, ""ClinTox_drugbank_approved_percentile"": 59.648506151142364, ""DILI"": 0.19195707142353058, ""DILI_drugbank_approved_percentile"": 33.286467486818985, ""HIA_Hou"": 0.7882752418518066, ""HIA_Hou_drugbank_approved_percentile"": 22.10896309314587, ""Half_Life_Obach"": 0.10012245178222656, ""Half_Life_Obach_drugbank_approved_percentile"": 22.530755711775047, ""HydrationFreeEnergy_FreeSolv"": -13.52888298034668, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 44.42882249560633, ""LD50_Zhu"": 2.2909159660339355, ""LD50_Zhu_drugbank_approved_percentile"": 40.246045694200355, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -1.7919849157333374, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 9.91212653778559, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.045543961226940155, ""NR-AR-LBD"": 0.018618350848555565, ""NR-AR-LBD_drugbank_approved_percentile"": 64.14762741652022, ""NR-AR_drugbank_approved_percentile"": 73.88400702987698, ""NR-AhR"": 0.008197642862796783, ""NR-AhR_drugbank_approved_percentile"": 35.782073813708266, ""NR-Aromatase"": 0.00471191480755806, ""NR-Aromatase_drugbank_approved_percentile"": 29.349736379613358, ""NR-ER"": 0.09206906706094742, ""NR-ER-LBD"": 0.02455293945968151, ""NR-ER-LBD_drugbank_approved_percentile"": 59.191564147627425, ""NR-ER_drugbank_approved_percentile"": 52.30228471001758, ""NR-PPAR-gamma"": 0.009126361459493637, ""NR-PPAR-gamma_drugbank_approved_percentile"": 56.52021089630932, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.15976813435554504, ""PAMPA_NCATS_drugbank_approved_percentile"": 20.38664323374341, ""PPBR_AZ"": 28.492679595947266, ""PPBR_AZ_drugbank_approved_percentile"": 14.059753954305801, ""Pgp_Broccatelli"": 0.007218734361231327, ""Pgp_Broccatelli_drugbank_approved_percentile"": 30.404217926186295, ""QED"": 0.7649074418234921, ""QED_drugbank_approved_percentile"": 84.14762741652022, ""SR-ARE"": 0.03883200138807297, ""SR-ARE_drugbank_approved_percentile"": 21.33567662565905, ""SR-ATAD5"": 0.005092325620353222, ""SR-ATAD5_drugbank_approved_percentile"": 38.76977152899825, ""SR-HSE"": 0.008223740383982658, ""SR-HSE_drugbank_approved_percentile"": 37.22319859402461, ""SR-MMP"": 0.004541178233921528, ""SR-MMP_drugbank_approved_percentile"": 27.697715289982426, ""SR-p53"": 0.010801218450069427, ""SR-p53_drugbank_approved_percentile"": 30.790861159929705, ""Skin_Reaction"": 0.44101667404174805, ""Skin_Reaction_drugbank_approved_percentile"": 39.29701230228471, ""Solubility_AqSolDB"": -1.0485870838165283, ""Solubility_AqSolDB_drugbank_approved_percentile"": 82.7768014059754, ""VDss_Lombardo"": -3.0042781829833984, ""VDss_Lombardo_drugbank_approved_percentile"": 9.771528998242532, ""hERG"": 0.06267498433589935, ""hERG_drugbank_approved_percentile"": 26.889279437609844, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 1.7235000000000003, ""logP_drugbank_approved_percentile"": 40.421792618629176, ""molecular_weight"": 193.24599999999998, ""molecular_weight_drugbank_approved_percentile"": 16.55536028119508, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 63.32000000000001, ""tpsa_drugbank_approved_percentile"": 41.07205623901582}"
GA_g3_0071,3,O=C(NCC=CO)c1ccc(F)cc1,GA_g2_0040,,O=C(NCCCO)c1ccc(F)cc1,mutation,"{""child_canonical_smiles"": ""O=C(NCC=CO)c1ccc(F)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""bond_4_5_to_DOUBLE"", ""parent_ids"": [""GA_g2_0040""], ""parent_smiles"": [""O=C(NCCCO)c1ccc(F)cc1""]}",evaluated,0.7199323774609867,2.163351591609297,0.9115715545291702,,False,0.8578749719142261,True,195.19299999999998,1.6272000000000002,49.33,2,2,3,1,"{""AMES"": 0.12377003580331802, ""AMES_drugbank_approved_percentile"": 32.72407732864675, ""BBB_Martins"": 0.8483496904373169, ""BBB_Martins_drugbank_approved_percentile"": 62.17926186291741, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.9198175668716431, ""Bioavailability_Ma_drugbank_approved_percentile"": 85.86994727592268, ""CYP1A2_Veith"": 0.1070035919547081, ""CYP1A2_Veith_drugbank_approved_percentile"": 56.660808435852374, ""CYP2C19_Veith"": 0.05633167177438736, ""CYP2C19_Veith_drugbank_approved_percentile"": 41.89806678383129, ""CYP2C9_Substrate_CarbonMangels"": 0.3150581419467926, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 88.85764499121267, ""CYP2C9_Veith"": 0.020983373746275902, ""CYP2C9_Veith_drugbank_approved_percentile"": 41.968365553602816, ""CYP2D6_Substrate_CarbonMangels"": 0.13689126074314117, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 58.066783831282955, ""CYP2D6_Veith"": 0.018140485510230064, ""CYP2D6_Veith_drugbank_approved_percentile"": 33.53251318101933, ""CYP3A4_Substrate_CarbonMangels"": 0.26419010758399963, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 34.20035149384886, ""CYP3A4_Veith"": 0.0027060103602707386, ""CYP3A4_Veith_drugbank_approved_percentile"": 24.253075571177508, ""Caco2_Wang"": -4.5535173416137695, ""Caco2_Wang_drugbank_approved_percentile"": 77.75043936731107, ""Carcinogens_Lagunin"": 0.32526645064353943, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 80.35149384885766, ""Clearance_Hepatocyte_AZ"": 24.14942169189453, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 42.81195079086116, ""Clearance_Microsome_AZ"": -15.640582084655762, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 11.282952548330405, ""ClinTox"": 0.1030278429389, ""ClinTox_drugbank_approved_percentile"": 51.59929701230229, ""DILI"": 0.45009827613830566, ""DILI_drugbank_approved_percentile"": 52.79437609841828, ""HIA_Hou"": 0.9943095445632935, ""HIA_Hou_drugbank_approved_percentile"": 43.374340949033396, ""Half_Life_Obach"": -4.604949474334717, ""Half_Life_Obach_drugbank_approved_percentile"": 14.586994727592268, ""HydrationFreeEnergy_FreeSolv"": -11.116315841674805, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 61.6871704745167, ""LD50_Zhu"": 2.131528377532959, ""LD50_Zhu_drugbank_approved_percentile"": 30.263620386643236, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.00408747186884284, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 30.509666080843587, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.017084168270230293, ""NR-AR-LBD"": 0.010040966793894768, ""NR-AR-LBD_drugbank_approved_percentile"": 47.59226713532514, ""NR-AR_drugbank_approved_percentile"": 35.114235500878735, ""NR-AhR"": 0.027437448501586914, ""NR-AhR_drugbank_approved_percentile"": 54.20035149384886, ""NR-Aromatase"": 0.00433239946141839, ""NR-Aromatase_drugbank_approved_percentile"": 28.084358523725836, ""NR-ER"": 0.06705176085233688, ""NR-ER-LBD"": 0.009854106232523918, ""NR-ER-LBD_drugbank_approved_percentile"": 35.149384885764505, ""NR-ER_drugbank_approved_percentile"": 36.69595782073814, ""NR-PPAR-gamma"": 0.014764724299311638, ""NR-PPAR-gamma_drugbank_approved_percentile"": 64.07732864674868, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.704882025718689, ""PAMPA_NCATS_drugbank_approved_percentile"": 44.39367311072056, ""PPBR_AZ"": 50.35242462158203, ""PPBR_AZ_drugbank_approved_percentile"": 28.471001757469246, ""Pgp_Broccatelli"": 0.006302054971456528, ""Pgp_Broccatelli_drugbank_approved_percentile"": 29.103690685413007, ""QED"": 0.7199323774609867, ""QED_drugbank_approved_percentile"": 77.82073813708261, ""SR-ARE"": 0.04659349471330643, ""SR-ARE_drugbank_approved_percentile"": 25.342706502636204, ""SR-ATAD5"": 0.007719177752733231, ""SR-ATAD5_drugbank_approved_percentile"": 45.659050966608085, ""SR-HSE"": 0.010346841998398304, ""SR-HSE_drugbank_approved_percentile"": 42.00351493848858, ""SR-MMP"": 0.009584134444594383, ""SR-MMP_drugbank_approved_percentile"": 35.430579964850615, ""SR-p53"": 0.012428591959178448, ""SR-p53_drugbank_approved_percentile"": 33.53251318101933, ""Skin_Reaction"": 0.49288859963417053, ""Skin_Reaction_drugbank_approved_percentile"": 45.41300527240774, ""Solubility_AqSolDB"": -1.5039221048355103, ""Solubility_AqSolDB_drugbank_approved_percentile"": 77.29349736379613, ""VDss_Lombardo"": -2.534148931503296, ""VDss_Lombardo_drugbank_approved_percentile"": 12.970123022847101, ""hERG"": 0.06282095611095428, ""hERG_drugbank_approved_percentile"": 26.889279437609844, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 1.6272000000000002, ""logP_drugbank_approved_percentile"": 39.5079086115993, ""molecular_weight"": 195.19299999999998, ""molecular_weight_drugbank_approved_percentile"": 16.906854130052725, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 49.33, ""tpsa_drugbank_approved_percentile"": 30.087873462214414}"
GA_g3_0072,3,N=C(NCCCO)c1ccc(F)cc1,GA_g2_0040,,O=C(NCCCO)c1ccc(F)cc1,mutation,"{""child_canonical_smiles"": ""N=C(NCCCO)c1ccc(F)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_0_8_to_7"", ""parent_ids"": [""GA_g2_0040""], ""parent_smiles"": [""O=C(NCCCO)c1ccc(F)cc1""]}",evaluated,0.38380061753181405,2.342385911135926,0.8771717036832813,low_PAMPA_NCATS;high_Skin_Reaction,False,0.7533889235088767,True,196.225,1.1230700000000002,56.11,3,2,4,1,"{""AMES"": 0.23817972838878632, ""AMES_drugbank_approved_percentile"": 52.75922671353252, ""BBB_Martins"": 0.6923030614852905, ""BBB_Martins_drugbank_approved_percentile"": 47.521968365553604, ""BRENK_alert"": 3.0, ""BRENK_alert_drugbank_approved_percentile"": 96.62565905096662, ""Bioavailability_Ma"": 0.6674977540969849, ""Bioavailability_Ma_drugbank_approved_percentile"": 28.857644991212656, ""CYP1A2_Veith"": 0.10827483981847763, ""CYP1A2_Veith_drugbank_approved_percentile"": 56.73110720562391, ""CYP2C19_Veith"": 0.023499129340052605, ""CYP2C19_Veith_drugbank_approved_percentile"": 27.768014059753956, ""CYP2C9_Substrate_CarbonMangels"": 0.0745464488863945, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 29.173989455184536, ""CYP2C9_Veith"": 0.006828212179243565, ""CYP2C9_Veith_drugbank_approved_percentile"": 26.362038664323375, ""CYP2D6_Substrate_CarbonMangels"": 0.276948481798172, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 75.2548330404218, ""CYP2D6_Veith"": 0.1697191745042801, ""CYP2D6_Veith_drugbank_approved_percentile"": 69.49033391915643, ""CYP3A4_Substrate_CarbonMangels"": 0.1798805445432663, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 24.639718804920918, ""CYP3A4_Veith"": 0.004377528093755245, ""CYP3A4_Veith_drugbank_approved_percentile"": 28.119507908611602, ""Caco2_Wang"": -5.638404369354248, ""Caco2_Wang_drugbank_approved_percentile"": 20.738137082601057, ""Carcinogens_Lagunin"": 0.2657565176486969, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 71.9859402460457, ""Clearance_Hepatocyte_AZ"": 4.97691011428833, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 19.578207381370827, ""Clearance_Microsome_AZ"": -20.433956146240234, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 7.943760984182777, ""ClinTox"": 0.10700809955596924, ""ClinTox_drugbank_approved_percentile"": 52.5834797891037, ""DILI"": 0.06067667156457901, ""DILI_drugbank_approved_percentile"": 11.775043936731109, ""HIA_Hou"": 0.8803724050521851, ""HIA_Hou_drugbank_approved_percentile"": 25.51845342706503, ""Half_Life_Obach"": 5.486555576324463, ""Half_Life_Obach_drugbank_approved_percentile"": 31.810193321616875, ""HydrationFreeEnergy_FreeSolv"": -17.126941680908203, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 24.956063268892798, ""LD50_Zhu"": 2.1409687995910645, ""LD50_Zhu_drugbank_approved_percentile"": 30.826010544815468, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.9388858675956726, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 18.418277680140598, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.028019988909363747, ""NR-AR-LBD"": 0.022194022312760353, ""NR-AR-LBD_drugbank_approved_percentile"": 68.68189806678383, ""NR-AR_drugbank_approved_percentile"": 53.49736379613357, ""NR-AhR"": 0.05639476701617241, ""NR-AhR_drugbank_approved_percentile"": 64.32337434094904, ""NR-Aromatase"": 0.012469405308365822, ""NR-Aromatase_drugbank_approved_percentile"": 43.40949033391916, ""NR-ER"": 0.061267219483852386, ""NR-ER-LBD"": 0.024772265926003456, ""NR-ER-LBD_drugbank_approved_percentile"": 59.29701230228471, ""NR-ER_drugbank_approved_percentile"": 31.880492091388405, ""NR-PPAR-gamma"": 0.0055701411329209805, ""NR-PPAR-gamma_drugbank_approved_percentile"": 47.31107205623902, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.46390479803085327, ""PAMPA_NCATS_drugbank_approved_percentile"": 32.54833040421793, ""PPBR_AZ"": 23.95482063293457, ""PPBR_AZ_drugbank_approved_percentile"": 11.31810193321617, ""Pgp_Broccatelli"": 0.007808246649801731, ""Pgp_Broccatelli_drugbank_approved_percentile"": 31.177504393673114, ""QED"": 0.38380061753181405, ""QED_drugbank_approved_percentile"": 30.931458699472763, ""SR-ARE"": 0.11847362667322159, ""SR-ARE_drugbank_approved_percentile"": 48.57644991212654, ""SR-ATAD5"": 0.00601137476041913, ""SR-ATAD5_drugbank_approved_percentile"": 41.44112478031635, ""SR-HSE"": 0.017122577875852585, ""SR-HSE_drugbank_approved_percentile"": 51.81019332161688, ""SR-MMP"": 0.03020704723894596, ""SR-MMP_drugbank_approved_percentile"": 47.697715289982426, ""SR-p53"": 0.01765134558081627, ""SR-p53_drugbank_approved_percentile"": 39.40246045694201, ""Skin_Reaction"": 0.7123761177062988, ""Skin_Reaction_drugbank_approved_percentile"": 74.23550087873463, ""Solubility_AqSolDB"": -0.8236934542655945, ""Solubility_AqSolDB_drugbank_approved_percentile"": 85.76449912126539, ""VDss_Lombardo"": 1.7155450582504272, ""VDss_Lombardo_drugbank_approved_percentile"": 52.89982425307558, ""hERG"": 0.22348091006278992, ""hERG_drugbank_approved_percentile"": 44.604569420035155, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 3.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 78.20738137082601, ""logP"": 1.1230700000000002, ""logP_drugbank_approved_percentile"": 33.18101933216169, ""molecular_weight"": 196.225, ""molecular_weight_drugbank_approved_percentile"": 17.188049209138843, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 56.11, ""tpsa_drugbank_approved_percentile"": 35.21968365553603}"
GA_g4_0073,4,CC(C)Cc1ccc(C(C)C(=O)O)cc1F,Ibuprofen,,CC(C)Cc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CC(C)Cc1ccc(C(C)C(=O)O)cc1F"", ""operation"": ""mutation"", ""operator_detail"": ""add_9_to_atom_14"", ""parent_ids"": [""Ibuprofen""], ""parent_smiles"": [""CC(C)Cc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.8522072429798626,2.4767405572567007,0.8943475143190611,,False,0.874487621153635,True,224.27499999999995,3.2123000000000017,37.3,1,1,4,1,"{""AMES"": 0.015231383964419365, ""AMES_drugbank_approved_percentile"": 3.9718804920913886, ""BBB_Martins"": 0.5105286836624146, ""BBB_Martins_drugbank_approved_percentile"": 33.5676625659051, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8960443735122681, ""Bioavailability_Ma_drugbank_approved_percentile"": 77.4340949033392, ""CYP1A2_Veith"": 0.04594995453953743, ""CYP1A2_Veith_drugbank_approved_percentile"": 45.97539543057997, ""CYP2C19_Veith"": 0.1110747903585434, ""CYP2C19_Veith_drugbank_approved_percentile"": 53.49736379613357, ""CYP2C9_Substrate_CarbonMangels"": 0.4466577470302582, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 96.90685413005274, ""CYP2C9_Veith"": 0.12736012041568756, ""CYP2C9_Veith_drugbank_approved_percentile"": 69.13884007029877, ""CYP2D6_Substrate_CarbonMangels"": 0.14217841625213623, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 59.015817223198596, ""CYP2D6_Veith"": 0.04865681380033493, ""CYP2D6_Veith_drugbank_approved_percentile"": 48.822495606326896, ""CYP3A4_Substrate_CarbonMangels"": 0.4767293930053711, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 53.18101933216169, ""CYP3A4_Veith"": 0.02542177401483059, ""CYP3A4_Veith_drugbank_approved_percentile"": 42.56590509666081, ""Caco2_Wang"": -4.428208351135254, ""Caco2_Wang_drugbank_approved_percentile"": 86.1511423550088, ""Carcinogens_Lagunin"": 0.2632649540901184, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 71.35325131810194, ""Clearance_Hepatocyte_AZ"": 26.72698402404785, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 45.27240773286468, ""Clearance_Microsome_AZ"": 3.4516043663024902, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 27.697715289982426, ""ClinTox"": 0.06294619292020798, ""ClinTox_drugbank_approved_percentile"": 37.750439367311074, ""DILI"": 0.44407591223716736, ""DILI_drugbank_approved_percentile"": 52.40773286467487, ""HIA_Hou"": 0.989160418510437, ""HIA_Hou_drugbank_approved_percentile"": 39.156414762741655, ""Half_Life_Obach"": -7.767747402191162, ""Half_Life_Obach_drugbank_approved_percentile"": 10.123022847100177, ""HydrationFreeEnergy_FreeSolv"": -7.212708950042725, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 87.48681898066785, ""LD50_Zhu"": 2.6304314136505127, ""LD50_Zhu_drugbank_approved_percentile"": 61.968365553602816, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.1032731533050537, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 47.100175746924435, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.01543164998292923, ""NR-AR-LBD"": 0.0059430403634905815, ""NR-AR-LBD_drugbank_approved_percentile"": 32.40773286467487, ""NR-AR_drugbank_approved_percentile"": 31.3884007029877, ""NR-AhR"": 0.007216489873826504, ""NR-AhR_drugbank_approved_percentile"": 33.602811950790866, ""NR-Aromatase"": 0.026175033301115036, ""NR-Aromatase_drugbank_approved_percentile"": 53.919156414762746, ""NR-ER"": 0.1002875342965126, ""NR-ER-LBD"": 0.048040978610515594, ""NR-ER-LBD_drugbank_approved_percentile"": 74.48154657293497, ""NR-ER_drugbank_approved_percentile"": 56.94200351493849, ""NR-PPAR-gamma"": 0.13967140018939972, ""NR-PPAR-gamma_drugbank_approved_percentile"": 91.31810193321617, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.7294513583183289, ""PAMPA_NCATS_drugbank_approved_percentile"": 46.010544815465735, ""PPBR_AZ"": 82.34363555908203, ""PPBR_AZ_drugbank_approved_percentile"": 58.34797891036907, ""Pgp_Broccatelli"": 0.08346603810787201, ""Pgp_Broccatelli_drugbank_approved_percentile"": 50.86115992970124, ""QED"": 0.8522072429798626, ""QED_drugbank_approved_percentile"": 95.3602811950791, ""SR-ARE"": 0.11421815305948257, ""SR-ARE_drugbank_approved_percentile"": 47.732864674868196, ""SR-ATAD5"": 0.0041123018600046635, ""SR-ATAD5_drugbank_approved_percentile"": 35.430579964850615, ""SR-HSE"": 0.029027048498392105, ""SR-HSE_drugbank_approved_percentile"": 61.546572934973646, ""SR-MMP"": 0.10862839221954346, ""SR-MMP_drugbank_approved_percentile"": 65.48330404217927, ""SR-p53"": 0.024893810972571373, ""SR-p53_drugbank_approved_percentile"": 46.39718804920914, ""Skin_Reaction"": 0.44376224279403687, ""Skin_Reaction_drugbank_approved_percentile"": 39.64850615114236, ""Solubility_AqSolDB"": -3.037395477294922, ""Solubility_AqSolDB_drugbank_approved_percentile"": 51.95079086115994, ""VDss_Lombardo"": -2.039301872253418, ""VDss_Lombardo_drugbank_approved_percentile"": 17.152899824253076, ""hERG"": 0.17241725325584412, ""hERG_drugbank_approved_percentile"": 39.54305799648507, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 3.2123000000000017, ""logP_drugbank_approved_percentile"": 64.53427065026362, ""molecular_weight"": 224.27499999999995, ""molecular_weight_drugbank_approved_percentile"": 21.652021089630935, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 37.3, ""tpsa_drugbank_approved_percentile"": 19.68365553602812}"
GA_g4_0074,4,CCOc1ccc(C(C)C(=O)O)cc1,GA_g1_0019,,CC(C)Oc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CCOc1ccc(C(C)C(=O)O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_6_at_0"", ""parent_ids"": [""GA_g1_0019""], ""parent_smiles"": [""CC(C)Oc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.7993224196074824,2.064659769971822,0.9119461319685258,high_DILI,False,0.8806324817884901,True,194.23,2.2733999999999996,46.53,1,2,4,1,"{""AMES"": 0.019608881324529648, ""AMES_drugbank_approved_percentile"": 5.448154657293498, ""BBB_Martins"": 0.5310615301132202, ""BBB_Martins_drugbank_approved_percentile"": 35.114235500878735, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9204248189926147, ""Bioavailability_Ma_drugbank_approved_percentile"": 86.08084358523726, ""CYP1A2_Veith"": 0.024399200454354286, ""CYP1A2_Veith_drugbank_approved_percentile"": 39.015817223198596, ""CYP2C19_Veith"": 0.04584070295095444, ""CYP2C19_Veith_drugbank_approved_percentile"": 38.98066783831283, ""CYP2C9_Substrate_CarbonMangels"": 0.45148539543151855, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 96.97715289982426, ""CYP2C9_Veith"": 0.05363652855157852, ""CYP2C9_Veith_drugbank_approved_percentile"": 56.16871704745167, ""CYP2D6_Substrate_CarbonMangels"": 0.08220027387142181, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 42.31985940246046, ""CYP2D6_Veith"": 0.011007403954863548, ""CYP2D6_Veith_drugbank_approved_percentile"": 26.256590509666083, ""CYP3A4_Substrate_CarbonMangels"": 0.284767210483551, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 36.44991212653779, ""CYP3A4_Veith"": 0.004228244069963694, ""CYP3A4_Veith_drugbank_approved_percentile"": 27.94376098418278, ""Caco2_Wang"": -4.570573329925537, ""Caco2_Wang_drugbank_approved_percentile"": 76.30931458699473, ""Carcinogens_Lagunin"": 0.26903077960014343, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 72.44288224956064, ""Clearance_Hepatocyte_AZ"": 17.489315032958984, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 34.024604569420035, ""Clearance_Microsome_AZ"": -12.917913436889648, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 12.899824253075572, ""ClinTox"": 0.06342128664255142, ""ClinTox_drugbank_approved_percentile"": 37.99648506151143, ""DILI"": 0.5705083608627319, ""DILI_drugbank_approved_percentile"": 58.62917398945519, ""HIA_Hou"": 0.9850295782089233, ""HIA_Hou_drugbank_approved_percentile"": 37.04745166959579, ""Half_Life_Obach"": -11.94697380065918, ""Half_Life_Obach_drugbank_approved_percentile"": 6.1862917398945525, ""HydrationFreeEnergy_FreeSolv"": -9.057701110839844, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 76.55536028119509, ""LD50_Zhu"": 2.3474414348602295, ""LD50_Zhu_drugbank_approved_percentile"": 43.72583479789104, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.18181666731834412, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 27.521968365553604, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.020987339317798615, ""NR-AR-LBD"": 0.005922406911849976, ""NR-AR-LBD_drugbank_approved_percentile"": 32.196836555360285, ""NR-AR_drugbank_approved_percentile"": 42.425307557117755, ""NR-AhR"": 0.007856370881199837, ""NR-AhR_drugbank_approved_percentile"": 35.008787346221446, ""NR-Aromatase"": 0.007557939738035202, ""NR-Aromatase_drugbank_approved_percentile"": 35.95782073813709, ""NR-ER"": 0.07674609124660492, ""NR-ER-LBD"": 0.021754132583737373, ""NR-ER-LBD_drugbank_approved_percentile"": 56.660808435852374, ""NR-ER_drugbank_approved_percentile"": 43.374340949033396, ""NR-PPAR-gamma"": 0.06684456020593643, ""NR-PPAR-gamma_drugbank_approved_percentile"": 83.55008787346222, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.5115944147109985, ""PAMPA_NCATS_drugbank_approved_percentile"": 34.692442882249566, ""PPBR_AZ"": 67.07744598388672, ""PPBR_AZ_drugbank_approved_percentile"": 43.12829525483304, ""Pgp_Broccatelli"": 0.02209142968058586, ""Pgp_Broccatelli_drugbank_approved_percentile"": 39.22671353251319, ""QED"": 0.7993224196074824, ""QED_drugbank_approved_percentile"": 88.99824253075572, ""SR-ARE"": 0.051208823919296265, ""SR-ARE_drugbank_approved_percentile"": 27.87346221441125, ""SR-ATAD5"": 0.004523380659520626, ""SR-ATAD5_drugbank_approved_percentile"": 36.977152899824254, ""SR-HSE"": 0.01092471368610859, ""SR-HSE_drugbank_approved_percentile"": 42.741652021089635, ""SR-MMP"": 0.018861161544919014, ""SR-MMP_drugbank_approved_percentile"": 42.108963093145874, ""SR-p53"": 0.013645609840750694, ""SR-p53_drugbank_approved_percentile"": 34.97363796133568, ""Skin_Reaction"": 0.3558391332626343, ""Skin_Reaction_drugbank_approved_percentile"": 28.154657293497365, ""Solubility_AqSolDB"": -1.811693549156189, ""Solubility_AqSolDB_drugbank_approved_percentile"": 73.70826010544816, ""VDss_Lombardo"": -2.8430275917053223, ""VDss_Lombardo_drugbank_approved_percentile"": 10.86115992970123, ""hERG"": 0.04805876687169075, ""hERG_drugbank_approved_percentile"": 23.83128295254833, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.2733999999999996, ""logP_drugbank_approved_percentile"": 48.43585237258348, ""molecular_weight"": 194.23, ""molecular_weight_drugbank_approved_percentile"": 16.836555360281196, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 46.53, ""tpsa_drugbank_approved_percentile"": 28.26010544815466}"
GA_g4_0075,4,CCCNCc1ccccc1,N-Propylbenzamide,,CCCNC(=O)c1ccccc1,mutation,"{""child_canonical_smiles"": ""CCCNCc1ccccc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_8_at_5"", ""parent_ids"": [""N-Propylbenzamide""], ""parent_smiles"": [""CCCNC(=O)c1ccccc1""]}",evaluated,0.6469476360396665,1.30027581706646,0.8869146037161246,high_CYP2D6_Veith;high_Skin_Reaction,False,0.8441741524303266,False,149.237,2.1862000000000004,12.03,1,1,4,1,"{""AMES"": 0.20227277278900146, ""AMES_drugbank_approved_percentile"": 47.27592267135326, ""BBB_Martins"": 0.9721822738647461, ""BBB_Martins_drugbank_approved_percentile"": 86.25659050966608, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8794360160827637, ""Bioavailability_Ma_drugbank_approved_percentile"": 71.35325131810194, ""CYP1A2_Veith"": 0.2651105523109436, ""CYP1A2_Veith_drugbank_approved_percentile"": 70.82601054481547, ""CYP2C19_Veith"": 0.07480372488498688, ""CYP2C19_Veith_drugbank_approved_percentile"": 47.0298769771529, ""CYP2C9_Substrate_CarbonMangels"": 0.11225578933954239, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 41.40597539543058, ""CYP2C9_Veith"": 0.003714354010298848, ""CYP2C9_Veith_drugbank_approved_percentile"": 19.402460456942006, ""CYP2D6_Substrate_CarbonMangels"": 0.5053834319114685, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 87.20562390158173, ""CYP2D6_Veith"": 0.5205928087234497, ""CYP2D6_Veith_drugbank_approved_percentile"": 85.97539543057998, ""CYP3A4_Substrate_CarbonMangels"": 0.2055467665195465, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 27.205623901581724, ""CYP3A4_Veith"": 0.003857905510812998, ""CYP3A4_Veith_drugbank_approved_percentile"": 27.451669595782075, ""Caco2_Wang"": -4.212496757507324, ""Caco2_Wang_drugbank_approved_percentile"": 95.1493848857645, ""Carcinogens_Lagunin"": 0.2865845859050751, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 75.07908611599298, ""Clearance_Hepatocyte_AZ"": 40.5266227722168, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 57.36379613356767, ""Clearance_Microsome_AZ"": -4.993653774261475, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 19.156414762741655, ""ClinTox"": 0.08674906194210052, ""ClinTox_drugbank_approved_percentile"": 47.1353251318102, ""DILI"": 0.05086587741971016, ""DILI_drugbank_approved_percentile"": 10.052724077328648, ""HIA_Hou"": 0.9997897148132324, ""HIA_Hou_drugbank_approved_percentile"": 69.17398945518454, ""Half_Life_Obach"": 12.767765998840332, ""Half_Life_Obach_drugbank_approved_percentile"": 45.13181019332162, ""HydrationFreeEnergy_FreeSolv"": -5.59796142578125, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 92.091388400703, ""LD50_Zhu"": 2.7868921756744385, ""LD50_Zhu_drugbank_approved_percentile"": 70.93145869947277, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.3887718915939331, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 36.48506151142355, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.009808048605918884, ""NR-AR-LBD"": 0.001615115674212575, ""NR-AR-LBD_drugbank_approved_percentile"": 9.455184534270652, ""NR-AR_drugbank_approved_percentile"": 17.644991212653782, ""NR-AhR"": 0.012190623208880424, ""NR-AhR_drugbank_approved_percentile"": 42.56590509666081, ""NR-Aromatase"": 0.004549128003418446, ""NR-Aromatase_drugbank_approved_percentile"": 28.681898066783834, ""NR-ER"": 0.04184744507074356, ""NR-ER-LBD"": 0.0033754664473235607, ""NR-ER-LBD_drugbank_approved_percentile"": 11.63444639718805, ""NR-ER_drugbank_approved_percentile"": 14.376098418277682, ""NR-PPAR-gamma"": 0.0006535021238960326, ""NR-PPAR-gamma_drugbank_approved_percentile"": 14.833040421792619, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9079405069351196, ""PAMPA_NCATS_drugbank_approved_percentile"": 67.1353251318102, ""PPBR_AZ"": 32.94254684448242, ""PPBR_AZ_drugbank_approved_percentile"": 16.660808435852374, ""Pgp_Broccatelli"": 0.011821288615465164, ""Pgp_Broccatelli_drugbank_approved_percentile"": 34.44639718804921, ""QED"": 0.6469476360396665, ""QED_drugbank_approved_percentile"": 66.36203866432338, ""SR-ARE"": 0.020067211240530014, ""SR-ARE_drugbank_approved_percentile"": 9.876977152899824, ""SR-ATAD5"": 0.0005442373221740127, ""SR-ATAD5_drugbank_approved_percentile"": 9.349736379613358, ""SR-HSE"": 0.00742112984880805, ""SR-HSE_drugbank_approved_percentile"": 35.04393673110721, ""SR-MMP"": 0.004438546486198902, ""SR-MMP_drugbank_approved_percentile"": 27.521968365553604, ""SR-p53"": 0.0014937689993530512, ""SR-p53_drugbank_approved_percentile"": 7.521968365553604, ""Skin_Reaction"": 0.8114341497421265, ""Skin_Reaction_drugbank_approved_percentile"": 86.08084358523726, ""Solubility_AqSolDB"": -0.8277094960212708, ""Solubility_AqSolDB_drugbank_approved_percentile"": 85.72934973637962, ""VDss_Lombardo"": 1.9876072406768799, ""VDss_Lombardo_drugbank_approved_percentile"": 55.149384885764505, ""hERG"": 0.41466063261032104, ""hERG_drugbank_approved_percentile"": 58.31282952548331, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.1862000000000004, ""logP_drugbank_approved_percentile"": 47.240773286467494, ""molecular_weight"": 149.237, ""molecular_weight_drugbank_approved_percentile"": 9.349736379613358, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 12.03, ""tpsa_drugbank_approved_percentile"": 6.39718804920914}"
GA_g4_0076,4,CCCc1ccc(CC(=O)O)c(F)c1,GA_g2_0033,,CCCc1ccc(CC(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CCCc1ccc(CC(=O)O)c(F)c1"", ""operation"": ""mutation"", ""operator_detail"": ""add_9_to_atom_11"", ""parent_ids"": [""GA_g2_0033""], ""parent_smiles"": [""CCCc1ccc(CC(=O)O)cc1""]}",evaluated,0.8024206455315164,1.8053162132225022,0.8868230597495481,high_DILI,False,0.8773056434584396,True,196.22099999999998,2.4053000000000004,37.3,1,1,4,1,"{""AMES"": 0.07591018825769424, ""AMES_drugbank_approved_percentile"": 21.370826010544818, ""BBB_Martins"": 0.6326330304145813, ""BBB_Martins_drugbank_approved_percentile"": 42.741652021089635, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.904089093208313, ""Bioavailability_Ma_drugbank_approved_percentile"": 80.45694200351494, ""CYP1A2_Veith"": 0.0625203400850296, ""CYP1A2_Veith_drugbank_approved_percentile"": 49.42003514938489, ""CYP2C19_Veith"": 0.08549865335226059, ""CYP2C19_Veith_drugbank_approved_percentile"": 49.279437609841835, ""CYP2C9_Substrate_CarbonMangels"": 0.4512327313423157, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 96.94200351493849, ""CYP2C9_Veith"": 0.07328043133020401, ""CYP2C9_Veith_drugbank_approved_percentile"": 61.08963093145871, ""CYP2D6_Substrate_CarbonMangels"": 0.11139310896396637, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 50.61511423550088, ""CYP2D6_Veith"": 0.02457526884973049, ""CYP2D6_Veith_drugbank_approved_percentile"": 38.48857644991213, ""CYP3A4_Substrate_CarbonMangels"": 0.384307324886322, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 44.67486818980668, ""CYP3A4_Veith"": 0.008522825315594673, ""CYP3A4_Veith_drugbank_approved_percentile"": 33.46221441124781, ""Caco2_Wang"": -4.4312424659729, ""Caco2_Wang_drugbank_approved_percentile"": 86.01054481546574, ""Carcinogens_Lagunin"": 0.32526347041130066, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 80.35149384885766, ""Clearance_Hepatocyte_AZ"": 40.56398391723633, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 57.36379613356767, ""Clearance_Microsome_AZ"": 5.030765056610107, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 28.927943760984185, ""ClinTox"": 0.09712076932191849, ""ClinTox_drugbank_approved_percentile"": 49.94727592267136, ""DILI"": 0.6098049283027649, ""DILI_drugbank_approved_percentile"": 60.913884007029885, ""HIA_Hou"": 0.9810107350349426, ""HIA_Hou_drugbank_approved_percentile"": 36.30931458699473, ""Half_Life_Obach"": -15.33519172668457, ""Half_Life_Obach_drugbank_approved_percentile"": 3.760984182776802, ""HydrationFreeEnergy_FreeSolv"": -7.368412971496582, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 87.02987697715291, ""LD50_Zhu"": 2.1031365394592285, ""LD50_Zhu_drugbank_approved_percentile"": 28.506151142355012, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.5644930601119995, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 39.613356766256594, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.023754095658659935, ""NR-AR-LBD"": 0.014989189803600311, ""NR-AR-LBD_drugbank_approved_percentile"": 58.94551845342707, ""NR-AR_drugbank_approved_percentile"": 47.34622144112478, ""NR-AhR"": 0.014157110825181007, ""NR-AhR_drugbank_approved_percentile"": 44.99121265377856, ""NR-Aromatase"": 0.015589785762131214, ""NR-Aromatase_drugbank_approved_percentile"": 46.748681898066785, ""NR-ER"": 0.09980164468288422, ""NR-ER-LBD"": 0.03363081067800522, ""NR-ER-LBD_drugbank_approved_percentile"": 66.08084358523726, ""NR-ER_drugbank_approved_percentile"": 56.76625659050967, ""NR-PPAR-gamma"": 0.14841914176940918, ""NR-PPAR-gamma_drugbank_approved_percentile"": 92.16168717047452, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.6177605390548706, ""PAMPA_NCATS_drugbank_approved_percentile"": 39.05096660808436, ""PPBR_AZ"": 79.57475280761719, ""PPBR_AZ_drugbank_approved_percentile"": 55.57117750439368, ""Pgp_Broccatelli"": 0.0457824282348156, ""Pgp_Broccatelli_drugbank_approved_percentile"": 44.920913884007035, ""QED"": 0.8024206455315164, ""QED_drugbank_approved_percentile"": 89.66608084358525, ""SR-ARE"": 0.10987349599599838, ""SR-ARE_drugbank_approved_percentile"": 46.57293497363796, ""SR-ATAD5"": 0.012669375166296959, ""SR-ATAD5_drugbank_approved_percentile"": 56.27416520210897, ""SR-HSE"": 0.02572355605661869, ""SR-HSE_drugbank_approved_percentile"": 59.75395430579965, ""SR-MMP"": 0.04106690734624863, ""SR-MMP_drugbank_approved_percentile"": 52.16168717047452, ""SR-p53"": 0.03698859363794327, ""SR-p53_drugbank_approved_percentile"": 54.48154657293498, ""Skin_Reaction"": 0.4866963028907776, ""Skin_Reaction_drugbank_approved_percentile"": 44.8506151142355, ""Solubility_AqSolDB"": -2.534541130065918, ""Solubility_AqSolDB_drugbank_approved_percentile"": 60.80843585237259, ""VDss_Lombardo"": -2.3232321739196777, ""VDss_Lombardo_drugbank_approved_percentile"": 14.727592267135327, ""hERG"": 0.08699844032526016, ""hERG_drugbank_approved_percentile"": 29.982425307557122, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.4053000000000004, ""logP_drugbank_approved_percentile"": 50.72056239015818, ""molecular_weight"": 196.22099999999998, ""molecular_weight_drugbank_approved_percentile"": 17.188049209138843, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 37.3, ""tpsa_drugbank_approved_percentile"": 19.68365553602812}"
GA_g4_0077,4,CC(C)Oc1ccc(C(C)C(=O)O)c(N)c1,GA_g1_0019,,CC(C)Oc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CC(C)Oc1ccc(C(C)C(=O)O)c(N)c1"", ""operation"": ""mutation"", ""operator_detail"": ""add_7_to_atom_13"", ""parent_ids"": [""GA_g1_0019""], ""parent_smiles"": [""CC(C)Oc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.7676850826159228,2.6963966012127454,0.8937794421627013,high_DILI;low_PAMPA_NCATS,False,0.8469998918157312,True,223.27199999999996,2.2441000000000004,72.55,2,3,4,1,"{""AMES"": 0.0694650411605835, ""AMES_drugbank_approved_percentile"": 19.086115992970125, ""BBB_Martins"": 0.45669516921043396, ""BBB_Martins_drugbank_approved_percentile"": 29.771528998242534, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.9050582051277161, ""Bioavailability_Ma_drugbank_approved_percentile"": 80.84358523725835, ""CYP1A2_Veith"": 0.06749847531318665, ""CYP1A2_Veith_drugbank_approved_percentile"": 50.4042179261863, ""CYP2C19_Veith"": 0.08690797537565231, ""CYP2C19_Veith_drugbank_approved_percentile"": 49.595782073813716, ""CYP2C9_Substrate_CarbonMangels"": 0.3600545823574066, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 93.00527240773287, ""CYP2C9_Veith"": 0.07377685606479645, ""CYP2C9_Veith_drugbank_approved_percentile"": 61.230228471001766, ""CYP2D6_Substrate_CarbonMangels"": 0.10963191837072372, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 50.19332161687171, ""CYP2D6_Veith"": 0.02368198335170746, ""CYP2D6_Veith_drugbank_approved_percentile"": 37.85588752196837, ""CYP3A4_Substrate_CarbonMangels"": 0.33515024185180664, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 40.45694200351494, ""CYP3A4_Veith"": 0.01312302052974701, ""CYP3A4_Veith_drugbank_approved_percentile"": 37.01230228471002, ""Caco2_Wang"": -4.82775354385376, ""Caco2_Wang_drugbank_approved_percentile"": 57.15289982425308, ""Carcinogens_Lagunin"": 0.2338794469833374, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 66.08084358523726, ""Clearance_Hepatocyte_AZ"": 8.215935707092285, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 23.58523725834798, ""Clearance_Microsome_AZ"": -12.029007911682129, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 13.356766256590511, ""ClinTox"": 0.12253811210393906, ""ClinTox_drugbank_approved_percentile"": 56.379613356766264, ""DILI"": 0.585624098777771, ""DILI_drugbank_approved_percentile"": 59.57820738137083, ""HIA_Hou"": 0.9731985330581665, ""HIA_Hou_drugbank_approved_percentile"": 34.16520210896309, ""Half_Life_Obach"": -9.905470848083496, ""Half_Life_Obach_drugbank_approved_percentile"": 7.873462214411249, ""HydrationFreeEnergy_FreeSolv"": -10.811530113220215, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 64.3585237258348, ""LD50_Zhu"": 2.39035964012146, ""LD50_Zhu_drugbank_approved_percentile"": 46.22144112478032, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.4706971049308777, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 24.04217926186292, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.027729302644729614, ""NR-AR-LBD"": 0.00949438102543354, ""NR-AR-LBD_drugbank_approved_percentile"": 45.799648506151144, ""NR-AR_drugbank_approved_percentile"": 53.00527240773287, ""NR-AhR"": 0.05078409984707832, ""NR-AhR_drugbank_approved_percentile"": 62.81195079086117, ""NR-Aromatase"": 0.016728702932596207, ""NR-Aromatase_drugbank_approved_percentile"": 47.697715289982426, ""NR-ER"": 0.10876265913248062, ""NR-ER-LBD"": 0.034990835934877396, ""NR-ER-LBD_drugbank_approved_percentile"": 67.17047451669596, ""NR-ER_drugbank_approved_percentile"": 60.84358523725835, ""NR-PPAR-gamma"": 0.04289264604449272, ""NR-PPAR-gamma_drugbank_approved_percentile"": 78.24253075571178, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.4941558837890625, ""PAMPA_NCATS_drugbank_approved_percentile"": 33.919156414762746, ""PPBR_AZ"": 64.45539855957031, ""PPBR_AZ_drugbank_approved_percentile"": 40.49209138840071, ""Pgp_Broccatelli"": 0.028525184839963913, ""Pgp_Broccatelli_drugbank_approved_percentile"": 41.0896309314587, ""QED"": 0.7676850826159228, ""QED_drugbank_approved_percentile"": 84.4639718804921, ""SR-ARE"": 0.07475161552429199, ""SR-ARE_drugbank_approved_percentile"": 36.27416520210897, ""SR-ATAD5"": 0.012735123746097088, ""SR-ATAD5_drugbank_approved_percentile"": 56.41476274165203, ""SR-HSE"": 0.017338210716843605, ""SR-HSE_drugbank_approved_percentile"": 52.056239015817226, ""SR-MMP"": 0.04606277495622635, ""SR-MMP_drugbank_approved_percentile"": 53.63796133567663, ""SR-p53"": 0.02761763334274292, ""SR-p53_drugbank_approved_percentile"": 48.68189806678384, ""Skin_Reaction"": 0.3676854968070984, ""Skin_Reaction_drugbank_approved_percentile"": 29.841827768014063, ""Solubility_AqSolDB"": -1.9736932516098022, ""Solubility_AqSolDB_drugbank_approved_percentile"": 71.73989455184535, ""VDss_Lombardo"": -1.057223916053772, ""VDss_Lombardo_drugbank_approved_percentile"": 25.096660808435853, ""hERG"": 0.09777400642633438, ""hERG_drugbank_approved_percentile"": 31.318101933216173, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 2.2441000000000004, ""logP_drugbank_approved_percentile"": 48.154657293497365, ""molecular_weight"": 223.27199999999996, ""molecular_weight_drugbank_approved_percentile"": 21.370826010544818, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 72.55, ""tpsa_drugbank_approved_percentile"": 48.04920913884008}"
GA_g4_0078,4,CCNC(=O)c1ccccc1,N-Propylbenzamide,,CCCNC(=O)c1ccccc1,mutation,"{""child_canonical_smiles"": ""CCNC(=O)c1ccccc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_6_at_0"", ""parent_ids"": [""N-Propylbenzamide""], ""parent_smiles"": [""CCCNC(=O)c1ccccc1""]}",evaluated,0.6768552666060874,1.2118732891508266,0.9143144925366398,high_CYP1A2_Veith;high_Skin_Reaction,False,0.8747699691499313,True,149.19299999999998,1.4363000000000001,29.1,1,1,2,1,"{""AMES"": 0.07091735303401947, ""AMES_drugbank_approved_percentile"": 19.402460456942006, ""BBB_Martins"": 0.9864185452461243, ""BBB_Martins_drugbank_approved_percentile"": 93.88400702987698, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.95428466796875, ""Bioavailability_Ma_drugbank_approved_percentile"": 96.94200351493849, ""CYP1A2_Veith"": 0.6265316009521484, ""CYP1A2_Veith_drugbank_approved_percentile"": 85.02636203866433, ""CYP2C19_Veith"": 0.13437733054161072, ""CYP2C19_Veith_drugbank_approved_percentile"": 57.29349736379614, ""CYP2C9_Substrate_CarbonMangels"": 0.28403881192207336, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 85.16695957820738, ""CYP2C9_Veith"": 0.01687288098037243, ""CYP2C9_Veith_drugbank_approved_percentile"": 38.87521968365554, ""CYP2D6_Substrate_CarbonMangels"": 0.22970029711723328, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 71.38840070298771, ""CYP2D6_Veith"": 0.015513616614043713, ""CYP2D6_Veith_drugbank_approved_percentile"": 31.247803163444644, ""CYP3A4_Substrate_CarbonMangels"": 0.30753225088119507, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 38.20738137082601, ""CYP3A4_Veith"": 0.0013080297503620386, ""CYP3A4_Veith_drugbank_approved_percentile"": 20.07029876977153, ""Caco2_Wang"": -4.141526222229004, ""Caco2_Wang_drugbank_approved_percentile"": 96.37961335676627, ""Carcinogens_Lagunin"": 0.16439852118492126, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 50.08787346221442, ""Clearance_Hepatocyte_AZ"": 66.58332824707031, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 73.32161687170475, ""Clearance_Microsome_AZ"": 16.90814781188965, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 40.98418277680141, ""ClinTox"": 0.029525000602006912, ""ClinTox_drugbank_approved_percentile"": 18.910369068541304, ""DILI"": 0.43648797273635864, ""DILI_drugbank_approved_percentile"": 52.02108963093146, ""HIA_Hou"": 0.9999921917915344, ""HIA_Hou_drugbank_approved_percentile"": 91.81019332161688, ""Half_Life_Obach"": 7.64346170425415, ""Half_Life_Obach_drugbank_approved_percentile"": 35.746924428822496, ""HydrationFreeEnergy_FreeSolv"": -7.950174808502197, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 83.90158172231986, ""LD50_Zhu"": 2.1337597370147705, ""LD50_Zhu_drugbank_approved_percentile"": 30.333919156414765, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.1203609704971313, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 47.27592267135326, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.008985077030956745, ""NR-AR-LBD"": 0.0013398885494098067, ""NR-AR-LBD_drugbank_approved_percentile"": 7.873462214411249, ""NR-AR_drugbank_approved_percentile"": 15.782073813708262, ""NR-AhR"": 0.01694275066256523, ""NR-AhR_drugbank_approved_percentile"": 47.0298769771529, ""NR-Aromatase"": 0.002234160900115967, ""NR-Aromatase_drugbank_approved_percentile"": 19.929701230228474, ""NR-ER"": 0.06957873702049255, ""NR-ER-LBD"": 0.0025335827376693487, ""NR-ER-LBD_drugbank_approved_percentile"": 7.978910369068542, ""NR-ER_drugbank_approved_percentile"": 39.015817223198596, ""NR-PPAR-gamma"": 0.0018847619649022818, ""NR-PPAR-gamma_drugbank_approved_percentile"": 26.99472759226714, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9773448705673218, ""PAMPA_NCATS_drugbank_approved_percentile"": 91.63444639718806, ""PPBR_AZ"": 42.06483459472656, ""PPBR_AZ_drugbank_approved_percentile"": 21.898066783831286, ""Pgp_Broccatelli"": 0.004764001350849867, ""Pgp_Broccatelli_drugbank_approved_percentile"": 26.643233743409493, ""QED"": 0.6768552666060874, ""QED_drugbank_approved_percentile"": 71.21265377855889, ""SR-ARE"": 0.011474831961095333, ""SR-ARE_drugbank_approved_percentile"": 4.393673110720563, ""SR-ATAD5"": 0.0019450869876891375, ""SR-ATAD5_drugbank_approved_percentile"": 23.58523725834798, ""SR-HSE"": 0.00390927167609334, ""SR-HSE_drugbank_approved_percentile"": 23.690685413005273, ""SR-MMP"": 0.004628418479114771, ""SR-MMP_drugbank_approved_percentile"": 27.803163444639722, ""SR-p53"": 0.0014340562047436833, ""SR-p53_drugbank_approved_percentile"": 7.205623901581723, ""Skin_Reaction"": 0.5579462647438049, ""Skin_Reaction_drugbank_approved_percentile"": 55.11423550087874, ""Solubility_AqSolDB"": -1.2693432569503784, ""Solubility_AqSolDB_drugbank_approved_percentile"": 80.73813708260106, ""VDss_Lombardo"": -1.0576732158660889, ""VDss_Lombardo_drugbank_approved_percentile"": 25.096660808435853, ""hERG"": 0.059597235172986984, ""hERG_drugbank_approved_percentile"": 26.22144112478032, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 1.4363000000000001, ""logP_drugbank_approved_percentile"": 37.08260105448155, ""molecular_weight"": 149.19299999999998, ""molecular_weight_drugbank_approved_percentile"": 9.138840070298771, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 29.1, ""tpsa_drugbank_approved_percentile"": 14.253075571177506}"
GA_g4_0079,4,NCCNC(=O)c1cccnc1,GA_g2_0031,,NCCNC(=O)c1ccccc1,mutation,"{""child_canonical_smiles"": ""NCCNC(=O)c1cccnc1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_8_6_to_7"", ""parent_ids"": [""GA_g2_0031""], ""parent_smiles"": [""NCCNC(=O)c1ccccc1""]}",evaluated,0.6497159816752335,1.7974809279236759,0.9367631124860728,,False,0.8618201480396613,True,165.196,-0.22990000000000044,68.00999999999999,2,3,3,1,"{""AMES"": 0.09673191606998444, ""AMES_drugbank_approved_percentile"": 26.713532513181022, ""BBB_Martins"": 0.8924460411071777, ""BBB_Martins_drugbank_approved_percentile"": 67.5219683655536, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9250785112380981, ""Bioavailability_Ma_drugbank_approved_percentile"": 88.08435852372584, ""CYP1A2_Veith"": 0.06871192902326584, ""CYP1A2_Veith_drugbank_approved_percentile"": 50.50966608084359, ""CYP2C19_Veith"": 0.01109289564192295, ""CYP2C19_Veith_drugbank_approved_percentile"": 16.871704745166962, ""CYP2C9_Substrate_CarbonMangels"": 0.12578704953193665, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 48.2249560632689, ""CYP2C9_Veith"": 0.002458542585372925, ""CYP2C9_Veith_drugbank_approved_percentile"": 15.254833040421794, ""CYP2D6_Substrate_CarbonMangels"": 0.1235041618347168, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 53.95430579964851, ""CYP2D6_Veith"": 0.008559981361031532, ""CYP2D6_Veith_drugbank_approved_percentile"": 23.2688927943761, ""CYP3A4_Substrate_CarbonMangels"": 0.15206056833267212, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 21.898066783831286, ""CYP3A4_Veith"": 0.00539441267028451, ""CYP3A4_Veith_drugbank_approved_percentile"": 29.806678383128297, ""Caco2_Wang"": -4.927337646484375, ""Caco2_Wang_drugbank_approved_percentile"": 50.68541300527241, ""Carcinogens_Lagunin"": 0.26829200983047485, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 72.40773286467487, ""Clearance_Hepatocyte_AZ"": 6.185005187988281, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 21.300527240773288, ""Clearance_Microsome_AZ"": -34.41715621948242, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 2.249560632688928, ""ClinTox"": 0.07072468847036362, ""ClinTox_drugbank_approved_percentile"": 40.73813708260106, ""DILI"": 0.3668286204338074, ""DILI_drugbank_approved_percentile"": 47.94376098418278, ""HIA_Hou"": 0.999908447265625, ""HIA_Hou_drugbank_approved_percentile"": 74.72759226713534, ""Half_Life_Obach"": 2.6906020641326904, ""Half_Life_Obach_drugbank_approved_percentile"": 26.678383128295255, ""HydrationFreeEnergy_FreeSolv"": -12.291449546813965, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 52.61862917398946, ""LD50_Zhu"": 2.153083324432373, ""LD50_Zhu_drugbank_approved_percentile"": 31.845342706502638, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -1.494577407836914, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 12.478031634446399, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.01153657864779234, ""NR-AR-LBD"": 0.0021134070120751858, ""NR-AR-LBD_drugbank_approved_percentile"": 12.231985940246046, ""NR-AR_drugbank_approved_percentile"": 22.24956063268893, ""NR-AhR"": 0.014739198610186577, ""NR-AhR_drugbank_approved_percentile"": 45.48330404217926, ""NR-Aromatase"": 0.0018215005984529853, ""NR-Aromatase_drugbank_approved_percentile"": 17.434094903339194, ""NR-ER"": 0.021737292408943176, ""NR-ER-LBD"": 0.0008263944764621556, ""NR-ER-LBD_drugbank_approved_percentile"": 1.6520210896309315, ""NR-ER_drugbank_approved_percentile"": 1.9683655536028122, ""NR-PPAR-gamma"": 0.00017745376680977643, ""NR-PPAR-gamma_drugbank_approved_percentile"": 7.029876977152901, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.7743895649909973, ""PAMPA_NCATS_drugbank_approved_percentile"": 49.52548330404218, ""PPBR_AZ"": 3.9922256469726562, ""PPBR_AZ_drugbank_approved_percentile"": 3.3391915641476277, ""Pgp_Broccatelli"": 0.0006646084366366267, ""Pgp_Broccatelli_drugbank_approved_percentile"": 11.24780316344464, ""QED"": 0.6497159816752335, ""QED_drugbank_approved_percentile"": 66.67838312829527, ""SR-ARE"": 0.008719543926417828, ""SR-ARE_drugbank_approved_percentile"": 2.9876977152899826, ""SR-ATAD5"": 0.0008938442915678024, ""SR-ATAD5_drugbank_approved_percentile"": 13.989455184534272, ""SR-HSE"": 0.0038991912733763456, ""SR-HSE_drugbank_approved_percentile"": 23.65553602811951, ""SR-MMP"": 0.0003141839988529682, ""SR-MMP_drugbank_approved_percentile"": 6.080843585237259, ""SR-p53"": 0.0012781723635271192, ""SR-p53_drugbank_approved_percentile"": 6.467486818980668, ""Skin_Reaction"": 0.38925307989120483, ""Skin_Reaction_drugbank_approved_percentile"": 32.44288224956063, ""Solubility_AqSolDB"": 0.22386150062084198, ""Solubility_AqSolDB_drugbank_approved_percentile"": 95.3602811950791, ""VDss_Lombardo"": -1.683222770690918, ""VDss_Lombardo_drugbank_approved_percentile"": 20.210896309314588, ""hERG"": 0.050003040581941605, ""hERG_drugbank_approved_percentile"": 24.18277680140598, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": -0.22990000000000044, ""logP_drugbank_approved_percentile"": 19.964850615114237, ""molecular_weight"": 165.196, ""molecular_weight_drugbank_approved_percentile"": 11.95079086115993, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 68.00999999999999, ""tpsa_drugbank_approved_percentile"": 45.32513181019333}"
GA_g4_0080,4,CC=Cc1ccc(C(C)C(=O)O)cc1,GA_g1_0010,,CCCc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CC=Cc1ccc(C(C)C(=O)O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""bond_1_2_to_DOUBLE"", ""parent_ids"": [""GA_g1_0010""], ""parent_smiles"": [""CCCc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.7952390589184541,2.475894182927286,0.9082871239580628,low_PAMPA_NCATS,False,0.8665419098738728,True,190.242,2.907800000000001,37.3,1,1,3,1,"{""AMES"": 0.034360237419605255, ""AMES_drugbank_approved_percentile"": 9.138840070298771, ""BBB_Martins"": 0.5472338795661926, ""BBB_Martins_drugbank_approved_percentile"": 36.41476274165203, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8898067474365234, ""Bioavailability_Ma_drugbank_approved_percentile"": 75.21968365553603, ""CYP1A2_Veith"": 0.020165881142020226, ""CYP1A2_Veith_drugbank_approved_percentile"": 37.11775043936731, ""CYP2C19_Veith"": 0.03325808793306351, ""CYP2C19_Veith_drugbank_approved_percentile"": 33.427065026362044, ""CYP2C9_Substrate_CarbonMangels"": 0.3686671257019043, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 93.70826010544816, ""CYP2C9_Veith"": 0.0357951819896698, ""CYP2C9_Veith_drugbank_approved_percentile"": 50.43936731107206, ""CYP2D6_Substrate_CarbonMangels"": 0.06795108318328857, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 36.73110720562391, ""CYP2D6_Veith"": 0.011057162657380104, ""CYP2D6_Veith_drugbank_approved_percentile"": 26.326889279437612, ""CYP3A4_Substrate_CarbonMangels"": 0.24109983444213867, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 31.77504393673111, ""CYP3A4_Veith"": 0.002877832157537341, ""CYP3A4_Veith_drugbank_approved_percentile"": 24.850615114235502, ""Caco2_Wang"": -4.630222797393799, ""Caco2_Wang_drugbank_approved_percentile"": 71.59929701230229, ""Carcinogens_Lagunin"": 0.2879179120063782, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 75.21968365553603, ""Clearance_Hepatocyte_AZ"": 20.325138092041016, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 37.89103690685413, ""Clearance_Microsome_AZ"": -7.9548234939575195, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 16.344463971880494, ""ClinTox"": 0.07675968110561371, ""ClinTox_drugbank_approved_percentile"": 43.02284710017575, ""DILI"": 0.4410018026828766, ""DILI_drugbank_approved_percentile"": 52.26713532513182, ""HIA_Hou"": 0.9685891270637512, ""HIA_Hou_drugbank_approved_percentile"": 33.53251318101933, ""Half_Life_Obach"": -12.558479309082031, ""Half_Life_Obach_drugbank_approved_percentile"": 5.659050966608085, ""HydrationFreeEnergy_FreeSolv"": -9.147528648376465, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 75.92267135325133, ""LD50_Zhu"": 2.3375556468963623, ""LD50_Zhu_drugbank_approved_percentile"": 43.12829525483304, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.15719933807849884, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 33.145869947275926, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.02257334068417549, ""NR-AR-LBD"": 0.008314128033816814, ""NR-AR-LBD_drugbank_approved_percentile"": 41.968365553602816, ""NR-AR_drugbank_approved_percentile"": 45.237258347978916, ""NR-AhR"": 0.009247088804841042, ""NR-AhR_drugbank_approved_percentile"": 38.242530755711776, ""NR-Aromatase"": 0.0050104400143027306, ""NR-Aromatase_drugbank_approved_percentile"": 30.123022847100177, ""NR-ER"": 0.07744935154914856, ""NR-ER-LBD"": 0.024866342544555664, ""NR-ER-LBD_drugbank_approved_percentile"": 59.367311072056246, ""NR-ER_drugbank_approved_percentile"": 43.8664323374341, ""NR-PPAR-gamma"": 0.047647785395383835, ""NR-PPAR-gamma_drugbank_approved_percentile"": 79.47275922671353, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.3566284775733948, ""PAMPA_NCATS_drugbank_approved_percentile"": 28.365553602811953, ""PPBR_AZ"": 74.13923645019531, ""PPBR_AZ_drugbank_approved_percentile"": 50.05272407732865, ""Pgp_Broccatelli"": 0.011389312334358692, ""Pgp_Broccatelli_drugbank_approved_percentile"": 34.09490333919157, ""QED"": 0.7952390589184541, ""QED_drugbank_approved_percentile"": 88.36555360281196, ""SR-ARE"": 0.05433768033981323, ""SR-ARE_drugbank_approved_percentile"": 29.455184534270654, ""SR-ATAD5"": 0.0053592221811413765, ""SR-ATAD5_drugbank_approved_percentile"": 39.57820738137083, ""SR-HSE"": 0.013594290241599083, ""SR-HSE_drugbank_approved_percentile"": 47.0298769771529, ""SR-MMP"": 0.010610262863337994, ""SR-MMP_drugbank_approved_percentile"": 36.16871704745167, ""SR-p53"": 0.012877680361270905, ""SR-p53_drugbank_approved_percentile"": 34.16520210896309, ""Skin_Reaction"": 0.40485137701034546, ""Skin_Reaction_drugbank_approved_percentile"": 34.516695957820744, ""Solubility_AqSolDB"": -2.3030786514282227, ""Solubility_AqSolDB_drugbank_approved_percentile"": 65.41300527240774, ""VDss_Lombardo"": -2.6542510986328125, ""VDss_Lombardo_drugbank_approved_percentile"": 12.02108963093146, ""hERG"": 0.0399499237537384, ""hERG_drugbank_approved_percentile"": 21.511423550087876, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 2.907800000000001, ""logP_drugbank_approved_percentile"": 59.964850615114244, ""molecular_weight"": 190.242, ""molecular_weight_drugbank_approved_percentile"": 16.2390158172232, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 37.3, ""tpsa_drugbank_approved_percentile"": 19.68365553602812}"
GA_g4_0081,4,CCCc1ccc(CC(=O)O)cc1N,GA_g2_0033,,CCCc1ccc(CC(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CCCc1ccc(CC(=O)O)cc1N"", ""operation"": ""mutation"", ""operator_detail"": ""add_7_to_atom_4"", ""parent_ids"": [""GA_g2_0033""], ""parent_smiles"": [""CCCc1ccc(CC(=O)O)cc1""]}",evaluated,0.7171051924946291,1.9658842294168348,0.8856785238754971,low_PAMPA_NCATS,False,0.85100151638383,True,193.24599999999998,1.8484,63.31999999999999,2,2,4,1,"{""AMES"": 0.224124476313591, ""AMES_drugbank_approved_percentile"": 50.68541300527241, ""BBB_Martins"": 0.6049178838729858, ""BBB_Martins_drugbank_approved_percentile"": 40.597539543058, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8687998056411743, ""Bioavailability_Ma_drugbank_approved_percentile"": 68.26010544815466, ""CYP1A2_Veith"": 0.028946733102202415, ""CYP1A2_Veith_drugbank_approved_percentile"": 40.91388400702988, ""CYP2C19_Veith"": 0.032374512404203415, ""CYP2C19_Veith_drugbank_approved_percentile"": 33.145869947275926, ""CYP2C9_Substrate_CarbonMangels"": 0.26061949133872986, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 82.00351493848858, ""CYP2C9_Veith"": 0.022381579503417015, ""CYP2C9_Veith_drugbank_approved_percentile"": 43.057996485061516, ""CYP2D6_Substrate_CarbonMangels"": 0.11354611068964005, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 51.21265377855888, ""CYP2D6_Veith"": 0.02732972428202629, ""CYP2D6_Veith_drugbank_approved_percentile"": 40.03514938488577, ""CYP3A4_Substrate_CarbonMangels"": 0.2851143479347229, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 36.44991212653779, ""CYP3A4_Veith"": 0.006501984782516956, ""CYP3A4_Veith_drugbank_approved_percentile"": 31.3884007029877, ""Caco2_Wang"": -4.808450222015381, ""Caco2_Wang_drugbank_approved_percentile"": 58.59402460456943, ""Carcinogens_Lagunin"": 0.2588377892971039, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 70.29876977152901, ""Clearance_Hepatocyte_AZ"": 22.44729232788086, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 40.80843585237259, ""Clearance_Microsome_AZ"": -5.425488471984863, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 18.769771528998245, ""ClinTox"": 0.22342030704021454, ""ClinTox_drugbank_approved_percentile"": 72.65377855887523, ""DILI"": 0.413405179977417, ""DILI_drugbank_approved_percentile"": 50.4042179261863, ""HIA_Hou"": 0.9407088160514832, ""HIA_Hou_drugbank_approved_percentile"": 29.876977152899826, ""Half_Life_Obach"": -15.42664623260498, ""Half_Life_Obach_drugbank_approved_percentile"": 3.690685413005273, ""HydrationFreeEnergy_FreeSolv"": -10.855127334594727, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 63.93673110720563, ""LD50_Zhu"": 2.1184959411621094, ""LD50_Zhu_drugbank_approved_percentile"": 29.666080843585238, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.45611268281936646, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 24.21792618629174, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.03383564576506615, ""NR-AR-LBD"": 0.02295691892504692, ""NR-AR-LBD_drugbank_approved_percentile"": 69.59578207381371, ""NR-AR_drugbank_approved_percentile"": 61.82776801405976, ""NR-AhR"": 0.029199492186307907, ""NR-AhR_drugbank_approved_percentile"": 54.90333919156415, ""NR-Aromatase"": 0.008547442965209484, ""NR-Aromatase_drugbank_approved_percentile"": 37.609841827768015, ""NR-ER"": 0.0885687991976738, ""NR-ER-LBD"": 0.026003306731581688, ""NR-ER-LBD_drugbank_approved_percentile"": 60.17574692442883, ""NR-ER_drugbank_approved_percentile"": 50.22847100175748, ""NR-PPAR-gamma"": 0.03084629401564598, ""NR-PPAR-gamma_drugbank_approved_percentile"": 73.91915641476275, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.3291435241699219, ""PAMPA_NCATS_drugbank_approved_percentile"": 27.205623901581724, ""PPBR_AZ"": 63.37058639526367, ""PPBR_AZ_drugbank_approved_percentile"": 39.5079086115993, ""Pgp_Broccatelli"": 0.013520235195755959, ""Pgp_Broccatelli_drugbank_approved_percentile"": 35.53602811950791, ""QED"": 0.7171051924946291, ""QED_drugbank_approved_percentile"": 77.4340949033392, ""SR-ARE"": 0.07258965820074081, ""SR-ARE_drugbank_approved_percentile"": 35.571177504393674, ""SR-ATAD5"": 0.014513595029711723, ""SR-ATAD5_drugbank_approved_percentile"": 58.62917398945519, ""SR-HSE"": 0.02071901224553585, ""SR-HSE_drugbank_approved_percentile"": 55.7469244288225, ""SR-MMP"": 0.01224404014647007, ""SR-MMP_drugbank_approved_percentile"": 37.53954305799649, ""SR-p53"": 0.03352554887533188, ""SR-p53_drugbank_approved_percentile"": 52.54833040421793, ""Skin_Reaction"": 0.49371951818466187, ""Skin_Reaction_drugbank_approved_percentile"": 45.51845342706503, ""Solubility_AqSolDB"": -2.1725220680236816, ""Solubility_AqSolDB_drugbank_approved_percentile"": 68.01405975395431, ""VDss_Lombardo"": -2.496572971343994, ""VDss_Lombardo_drugbank_approved_percentile"": 13.286467486818982, ""hERG"": 0.0872202068567276, ""hERG_drugbank_approved_percentile"": 29.982425307557122, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 1.8484, ""logP_drugbank_approved_percentile"": 42.24956063268893, ""molecular_weight"": 193.24599999999998, ""molecular_weight_drugbank_approved_percentile"": 16.55536028119508, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 63.31999999999999, ""tpsa_drugbank_approved_percentile"": 40.63268892794377}"
GA_g4_0082,4,CCc1ccc(CC(=O)O)cn1,GA_g3_0064,,CCCc1ccc(CC(=O)O)cn1,mutation,"{""child_canonical_smiles"": ""CCc1ccc(CC(=O)O)cn1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_6_at_0"", ""parent_ids"": [""GA_g3_0064""], ""parent_smiles"": [""CCCc1ccc(CC(=O)O)cn1""]}",evaluated,0.7333381651819347,1.9828478551141302,0.9189579029070619,high_DILI;low_PAMPA_NCATS,False,0.8695642682949357,True,165.192,1.2711,50.19,1,2,3,1,"{""AMES"": 0.036034878343343735, ""AMES_drugbank_approved_percentile"": 9.560632688927944, ""BBB_Martins"": 0.7169481515884399, ""BBB_Martins_drugbank_approved_percentile"": 49.8066783831283, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9450321197509766, ""Bioavailability_Ma_drugbank_approved_percentile"": 94.41124780316345, ""CYP1A2_Veith"": 0.004017024766653776, ""CYP1A2_Veith_drugbank_approved_percentile"": 22.847100175746927, ""CYP2C19_Veith"": 0.007385828532278538, ""CYP2C19_Veith_drugbank_approved_percentile"": 12.126537785588754, ""CYP2C9_Substrate_CarbonMangels"": 0.3328687846660614, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 90.93145869947277, ""CYP2C9_Veith"": 0.005319639109075069, ""CYP2C9_Veith_drugbank_approved_percentile"": 23.057996485061512, ""CYP2D6_Substrate_CarbonMangels"": 0.04320700839161873, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 27.768014059753956, ""CYP2D6_Veith"": 0.0023219792637974024, ""CYP2D6_Veith_drugbank_approved_percentile"": 7.346221441124781, ""CYP3A4_Substrate_CarbonMangels"": 0.13413436710834503, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 19.859402460456945, ""CYP3A4_Veith"": 0.00020886569109279662, ""CYP3A4_Veith_drugbank_approved_percentile"": 7.838312829525484, ""Caco2_Wang"": -4.822929382324219, ""Caco2_Wang_drugbank_approved_percentile"": 57.50439367311073, ""Carcinogens_Lagunin"": 0.30800169706344604, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 78.06678383128296, ""Clearance_Hepatocyte_AZ"": 13.036611557006836, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 29.314586994727595, ""Clearance_Microsome_AZ"": -19.57389259338379, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 8.506151142355009, ""ClinTox"": 0.08673469722270966, ""ClinTox_drugbank_approved_percentile"": 47.1353251318102, ""DILI"": 0.617530345916748, ""DILI_drugbank_approved_percentile"": 61.26537785588753, ""HIA_Hou"": 0.9788557887077332, ""HIA_Hou_drugbank_approved_percentile"": 35.67662565905097, ""Half_Life_Obach"": -10.12257194519043, ""Half_Life_Obach_drugbank_approved_percentile"": 7.838312829525484, ""HydrationFreeEnergy_FreeSolv"": -10.29690933227539, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 68.18980667838314, ""LD50_Zhu"": 2.003695487976074, ""LD50_Zhu_drugbank_approved_percentile"": 23.79613356766257, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -1.265494704246521, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 14.692442882249562, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.016753042116761208, ""NR-AR-LBD"": 0.004102724138647318, ""NR-AR-LBD_drugbank_approved_percentile"": 23.47978910369069, ""NR-AR_drugbank_approved_percentile"": 34.481546572934974, ""NR-AhR"": 0.0030385032296180725, ""NR-AhR_drugbank_approved_percentile"": 19.43760984182777, ""NR-Aromatase"": 0.0008564966847188771, ""NR-Aromatase_drugbank_approved_percentile"": 9.384885764499122, ""NR-ER"": 0.0421418733894825, ""NR-ER-LBD"": 0.004036810714751482, ""NR-ER-LBD_drugbank_approved_percentile"": 14.727592267135327, ""NR-ER_drugbank_approved_percentile"": 14.516695957820739, ""NR-PPAR-gamma"": 0.007150372955948114, ""NR-PPAR-gamma_drugbank_approved_percentile"": 51.9859402460457, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.35013753175735474, ""PAMPA_NCATS_drugbank_approved_percentile"": 28.049209138840073, ""PPBR_AZ"": 44.3005485534668, ""PPBR_AZ_drugbank_approved_percentile"": 23.866432337434098, ""Pgp_Broccatelli"": 0.0017704885685816407, ""Pgp_Broccatelli_drugbank_approved_percentile"": 18.558875219683657, ""QED"": 0.7333381651819347, ""QED_drugbank_approved_percentile"": 79.75395430579965, ""SR-ARE"": 0.015819411724805832, ""SR-ARE_drugbank_approved_percentile"": 7.065026362038665, ""SR-ATAD5"": 0.0019444290082901716, ""SR-ATAD5_drugbank_approved_percentile"": 23.58523725834798, ""SR-HSE"": 0.0022818807046860456, ""SR-HSE_drugbank_approved_percentile"": 15.957820738137084, ""SR-MMP"": 0.0009505552006885409, ""SR-MMP_drugbank_approved_percentile"": 12.513181019332162, ""SR-p53"": 0.0035605027806013823, ""SR-p53_drugbank_approved_percentile"": 16.133567662565905, ""Skin_Reaction"": 0.27791208028793335, ""Skin_Reaction_drugbank_approved_percentile"": 18.488576449912127, ""Solubility_AqSolDB"": -0.7035763263702393, ""Solubility_AqSolDB_drugbank_approved_percentile"": 87.27592267135326, ""VDss_Lombardo"": -1.7420156002044678, ""VDss_Lombardo_drugbank_approved_percentile"": 19.43760984182777, ""hERG"": 0.012287934310734272, ""hERG_drugbank_approved_percentile"": 7.486818980667839, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 1.2711, ""logP_drugbank_approved_percentile"": 34.833040421792624, ""molecular_weight"": 165.192, ""molecular_weight_drugbank_approved_percentile"": 11.95079086115993, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 50.19, ""tpsa_drugbank_approved_percentile"": 31.177504393673114}"
GA_g4_0083,4,CC(C(=O)O)c1ccc(C(C)C(=O)O)cc1,,GA_g1_0010;GA_g2_0033,CCCc1ccc(C(C)C(=O)O)cc1;CCCc1ccc(CC(=O)O)cc1,crossover,"{""child_canonical_smiles"": ""CC(C(=O)O)c1ccc(C(C)C(=O)O)cc1"", ""operation"": ""crossover"", ""operator_detail"": {""operator"": ""brics_crossover"", ""parent_fragment_counts"": [3, 3], ""selected_fragments"": [""[16*]c1ccc([16*])cc1"", ""[8*]C(C)C(=O)O""]}, ""parent_ids"": [""GA_g1_0010"", ""GA_g2_0033""], ""parent_smiles"": [""CCCc1ccc(C(C)C(=O)O)cc1"", ""CCCc1ccc(CC(=O)O)cc1""]}",evaluated,0.817236375078938,2.6417053774876447,0.8974795487830071,low_PAMPA_NCATS,False,0.8625719635696532,True,222.23999999999998,2.0628,74.6,2,2,4,1,"{""AMES"": 0.009379424154758453, ""AMES_drugbank_approved_percentile"": 2.5659050966608086, ""BBB_Martins"": 0.23142822086811066, ""BBB_Martins_drugbank_approved_percentile"": 15.079086115992972, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.7933981418609619, ""Bioavailability_Ma_drugbank_approved_percentile"": 49.34973637961336, ""CYP1A2_Veith"": 0.0016570130828768015, ""CYP1A2_Veith_drugbank_approved_percentile"": 16.766256590509666, ""CYP2C19_Veith"": 0.019404713064432144, ""CYP2C19_Veith_drugbank_approved_percentile"": 24.99121265377856, ""CYP2C9_Substrate_CarbonMangels"": 0.16997352242469788, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 62.425307557117755, ""CYP2C9_Veith"": 0.034381620585918427, ""CYP2C9_Veith_drugbank_approved_percentile"": 49.912126537785596, ""CYP2D6_Substrate_CarbonMangels"": 0.006085241679102182, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 10.263620386643234, ""CYP2D6_Veith"": 0.005554945673793554, ""CYP2D6_Veith_drugbank_approved_percentile"": 16.977152899824254, ""CYP3A4_Substrate_CarbonMangels"": 0.0800868347287178, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 13.11072056239016, ""CYP3A4_Veith"": 0.0007693944498896599, ""CYP3A4_Veith_drugbank_approved_percentile"": 16.520210896309315, ""Caco2_Wang"": -5.318295955657959, ""Caco2_Wang_drugbank_approved_percentile"": 30.017574692442885, ""Carcinogens_Lagunin"": 0.28205418586730957, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 74.48154657293497, ""Clearance_Hepatocyte_AZ"": -19.394746780395508, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 5.342706502636204, ""Clearance_Microsome_AZ"": -25.423274993896484, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 4.885764499121266, ""ClinTox"": 0.08367280662059784, ""ClinTox_drugbank_approved_percentile"": 45.90509666080844, ""DILI"": 0.42252475023269653, ""DILI_drugbank_approved_percentile"": 51.14235500878735, ""HIA_Hou"": 0.6759875416755676, ""HIA_Hou_drugbank_approved_percentile"": 19.015817223198596, ""Half_Life_Obach"": 0.9966076016426086, ""Half_Life_Obach_drugbank_approved_percentile"": 24.11247803163445, ""HydrationFreeEnergy_FreeSolv"": -14.224835395812988, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 39.82425307557118, ""LD50_Zhu"": 2.5499091148376465, ""LD50_Zhu_drugbank_approved_percentile"": 56.555360281195085, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -1.823042869567871, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 9.771528998242532, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.018848609179258347, ""NR-AR-LBD"": 0.0028104919474571943, ""NR-AR-LBD_drugbank_approved_percentile"": 16.449912126537786, ""NR-AR_drugbank_approved_percentile"": 38.13708260105449, ""NR-AhR"": 0.0017779230838641524, ""NR-AhR_drugbank_approved_percentile"": 13.462214411247805, ""NR-Aromatase"": 0.0014970856718719006, ""NR-Aromatase_drugbank_approved_percentile"": 14.868189806678384, ""NR-ER"": 0.05941951274871826, ""NR-ER-LBD"": 0.018397169187664986, ""NR-ER-LBD_drugbank_approved_percentile"": 52.5834797891037, ""NR-ER_drugbank_approved_percentile"": 30.333919156414765, ""NR-PPAR-gamma"": 0.010473784059286118, ""NR-PPAR-gamma_drugbank_approved_percentile"": 58.734622144112485, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.022460347041487694, ""PAMPA_NCATS_drugbank_approved_percentile"": 10.404217926186293, ""PPBR_AZ"": 56.44348907470703, ""PPBR_AZ_drugbank_approved_percentile"": 33.18101933216169, ""Pgp_Broccatelli"": 0.0026733223348855972, ""Pgp_Broccatelli_drugbank_approved_percentile"": 21.898066783831286, ""QED"": 0.817236375078938, ""QED_drugbank_approved_percentile"": 91.31810193321617, ""SR-ARE"": 0.030005071312189102, ""SR-ARE_drugbank_approved_percentile"": 15.992970123022848, ""SR-ATAD5"": 0.0015302310930565, ""SR-ATAD5_drugbank_approved_percentile"": 20.597539543057998, ""SR-HSE"": 0.0044700223952531815, ""SR-HSE_drugbank_approved_percentile"": 25.623901581722322, ""SR-MMP"": 0.00105067971162498, ""SR-MMP_drugbank_approved_percentile"": 13.075571177504395, ""SR-p53"": 0.006273386534303427, ""SR-p53_drugbank_approved_percentile"": 23.2688927943761, ""Skin_Reaction"": 0.23182395100593567, ""Skin_Reaction_drugbank_approved_percentile"": 14.200351493848858, ""Solubility_AqSolDB"": -1.7670814990997314, ""Solubility_AqSolDB_drugbank_approved_percentile"": 74.34094903339192, ""VDss_Lombardo"": -4.778287410736084, ""VDss_Lombardo_drugbank_approved_percentile"": 3.690685413005273, ""hERG"": 0.009448119439184666, ""hERG_drugbank_approved_percentile"": 5.588752196836555, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 2.0628, ""logP_drugbank_approved_percentile"": 45.58875219683656, ""molecular_weight"": 222.23999999999998, ""molecular_weight_drugbank_approved_percentile"": 21.124780316344467, ""stereo_centers"": 2.0, ""stereo_centers_drugbank_approved_percentile"": 69.84182776801407, ""tpsa"": 74.6, ""tpsa_drugbank_approved_percentile"": 49.96485061511424}"
GA_g4_0084,4,N=CCNC(=O)c1ccccc1,GA_g2_0031,,NCCNC(=O)c1ccccc1,mutation,"{""child_canonical_smiles"": ""N=CCNC(=O)c1ccccc1"", ""operation"": ""mutation"", ""operator_detail"": ""bond_0_1_to_DOUBLE"", ""parent_ids"": [""GA_g2_0031""], ""parent_smiles"": [""NCCNC(=O)c1ccccc1""]}",evaluated,0.641501974032376,2.0542171270186973,0.9063924644056156,high_Skin_Reaction,False,0.8389682934067684,True,162.192,1.06597,52.95,2,2,3,1,"{""AMES"": 0.28608566522598267, ""AMES_drugbank_approved_percentile"": 58.62917398945519, ""BBB_Martins"": 0.92304527759552, ""BBB_Martins_drugbank_approved_percentile"": 72.54833040421794, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.9211374521255493, ""Bioavailability_Ma_drugbank_approved_percentile"": 86.4323374340949, ""CYP1A2_Veith"": 0.18008534610271454, ""CYP1A2_Veith_drugbank_approved_percentile"": 63.79613356766257, ""CYP2C19_Veith"": 0.03554798290133476, ""CYP2C19_Veith_drugbank_approved_percentile"": 34.516695957820744, ""CYP2C9_Substrate_CarbonMangels"": 0.22725725173950195, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 75.43057996485062, ""CYP2C9_Veith"": 0.007889343425631523, ""CYP2C9_Veith_drugbank_approved_percentile"": 28.330404217926187, ""CYP2D6_Substrate_CarbonMangels"": 0.19463129341602325, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 67.10017574692444, ""CYP2D6_Veith"": 0.02629057690501213, ""CYP2D6_Veith_drugbank_approved_percentile"": 39.613356766256594, ""CYP3A4_Substrate_CarbonMangels"": 0.2608257532119751, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 33.743409490333924, ""CYP3A4_Veith"": 0.0024253951851278543, ""CYP3A4_Veith_drugbank_approved_percentile"": 23.444639718804922, ""Caco2_Wang"": -5.148322105407715, ""Caco2_Wang_drugbank_approved_percentile"": 38.31282952548331, ""Carcinogens_Lagunin"": 0.3579208254814148, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 83.69068541300528, ""Clearance_Hepatocyte_AZ"": 9.992372512817383, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 25.940246045694202, ""Clearance_Microsome_AZ"": -23.607669830322266, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 5.799648506151143, ""ClinTox"": 0.11314811557531357, ""ClinTox_drugbank_approved_percentile"": 54.235500878734626, ""DILI"": 0.3216191530227661, ""DILI_drugbank_approved_percentile"": 44.71001757469244, ""HIA_Hou"": 0.9980799555778503, ""HIA_Hou_drugbank_approved_percentile"": 50.896309314587, ""Half_Life_Obach"": -5.26555871963501, ""Half_Life_Obach_drugbank_approved_percentile"": 13.602811950790862, ""HydrationFreeEnergy_FreeSolv"": -14.013392448425293, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 41.335676625659055, ""LD50_Zhu"": 2.106233596801758, ""LD50_Zhu_drugbank_approved_percentile"": 28.752196836555363, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.7414110898971558, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 20.667838312829527, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.01506214402616024, ""NR-AR-LBD"": 0.008091338910162449, ""NR-AR-LBD_drugbank_approved_percentile"": 41.26537785588753, ""NR-AR_drugbank_approved_percentile"": 30.896309314586997, ""NR-AhR"": 0.030549507588148117, ""NR-AhR_drugbank_approved_percentile"": 55.922671353251324, ""NR-Aromatase"": 0.003499596146866679, ""NR-Aromatase_drugbank_approved_percentile"": 25.30755711775044, ""NR-ER"": 0.05884771794080734, ""NR-ER-LBD"": 0.005099824629724026, ""NR-ER-LBD_drugbank_approved_percentile"": 19.121265377855888, ""NR-ER_drugbank_approved_percentile"": 29.771528998242534, ""NR-PPAR-gamma"": 0.0038893285673111677, ""NR-PPAR-gamma_drugbank_approved_percentile"": 40.878734622144115, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.7697627544403076, ""PAMPA_NCATS_drugbank_approved_percentile"": 49.03339191564148, ""PPBR_AZ"": 30.332101821899414, ""PPBR_AZ_drugbank_approved_percentile"": 15.008787346221443, ""Pgp_Broccatelli"": 0.003427030984312296, ""Pgp_Broccatelli_drugbank_approved_percentile"": 24.18277680140598, ""QED"": 0.641501974032376, ""QED_drugbank_approved_percentile"": 65.5536028119508, ""SR-ARE"": 0.033856965601444244, ""SR-ARE_drugbank_approved_percentile"": 18.66432337434095, ""SR-ATAD5"": 0.004826096352189779, ""SR-ATAD5_drugbank_approved_percentile"": 37.82073813708261, ""SR-HSE"": 0.009578186087310314, ""SR-HSE_drugbank_approved_percentile"": 40.38664323374341, ""SR-MMP"": 0.004056169185787439, ""SR-MMP_drugbank_approved_percentile"": 26.572934973637963, ""SR-p53"": 0.007365475408732891, ""SR-p53_drugbank_approved_percentile"": 25.4481546572935, ""Skin_Reaction"": 0.6058643460273743, ""Skin_Reaction_drugbank_approved_percentile"": 61.75746924428823, ""Solubility_AqSolDB"": -0.7668458819389343, ""Solubility_AqSolDB_drugbank_approved_percentile"": 86.57293497363797, ""VDss_Lombardo"": -3.3693490028381348, ""VDss_Lombardo_drugbank_approved_percentile"": 7.943760984182777, ""hERG"": 0.09135749191045761, ""hERG_drugbank_approved_percentile"": 30.474516695957824, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 1.06597, ""logP_drugbank_approved_percentile"": 32.337434094903344, ""molecular_weight"": 162.192, ""molecular_weight_drugbank_approved_percentile"": 11.528998242530756, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 52.95, ""tpsa_drugbank_approved_percentile"": 33.00527240773287}"
GA_g4_0085,4,CCCNC(=O)c1ccc(F)cc1,GA_g2_0040,,O=C(NCCCO)c1ccc(F)cc1,mutation,"{""child_canonical_smiles"": ""CCCNC(=O)c1ccc(F)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_8_at_6"", ""parent_ids"": [""GA_g2_0040""], ""parent_smiles"": [""O=C(NCCCO)c1ccc(F)cc1""]}",evaluated,0.7584175298787851,1.3219782115472896,0.8966072292877706,high_CYP1A2_Veith;high_DILI;high_Skin_Reaction,False,0.8841337964395461,True,181.20999999999998,1.9655,29.1,1,1,3,1,"{""AMES"": 0.0984070748090744, ""AMES_drugbank_approved_percentile"": 26.99472759226714, ""BBB_Martins"": 0.9812823534011841, ""BBB_Martins_drugbank_approved_percentile"": 90.75571177504395, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9477367401123047, ""Bioavailability_Ma_drugbank_approved_percentile"": 95.1493848857645, ""CYP1A2_Veith"": 0.7352647185325623, ""CYP1A2_Veith_drugbank_approved_percentile"": 88.6115992970123, ""CYP2C19_Veith"": 0.26474446058273315, ""CYP2C19_Veith_drugbank_approved_percentile"": 71.31810193321617, ""CYP2C9_Substrate_CarbonMangels"": 0.29528769850730896, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 86.88927943760984, ""CYP2C9_Veith"": 0.03884390741586685, ""CYP2C9_Veith_drugbank_approved_percentile"": 51.59929701230229, ""CYP2D6_Substrate_CarbonMangels"": 0.2734455168247223, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 75.00878734622145, ""CYP2D6_Veith"": 0.02371995709836483, ""CYP2D6_Veith_drugbank_approved_percentile"": 37.85588752196837, ""CYP3A4_Substrate_CarbonMangels"": 0.4086870551109314, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 47.065026362038665, ""CYP3A4_Veith"": 0.0041394541040062904, ""CYP3A4_Veith_drugbank_approved_percentile"": 27.87346221441125, ""Caco2_Wang"": -4.071127414703369, ""Caco2_Wang_drugbank_approved_percentile"": 97.3286467486819, ""Carcinogens_Lagunin"": 0.15791666507720947, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 48.154657293497365, ""Clearance_Hepatocyte_AZ"": 68.63569641113281, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 74.13005272407733, ""Clearance_Microsome_AZ"": 25.50035285949707, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 50.05272407732865, ""ClinTox"": 0.0396416112780571, ""ClinTox_drugbank_approved_percentile"": 26.08084358523726, ""DILI"": 0.5118540525436401, ""DILI_drugbank_approved_percentile"": 56.098418277680146, ""HIA_Hou"": 0.999986469745636, ""HIA_Hou_drugbank_approved_percentile"": 88.57644991212655, ""Half_Life_Obach"": 20.802804946899414, ""Half_Life_Obach_drugbank_approved_percentile"": 59.191564147627425, ""HydrationFreeEnergy_FreeSolv"": -6.780693054199219, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 88.89279437609842, ""LD50_Zhu"": 2.3379127979278564, ""LD50_Zhu_drugbank_approved_percentile"": 43.12829525483304, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.7080633640289307, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 56.90685413005273, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.012490463443100452, ""NR-AR-LBD"": 0.002316133351996541, ""NR-AR-LBD_drugbank_approved_percentile"": 13.673110720562391, ""NR-AR_drugbank_approved_percentile"": 24.88576449912127, ""NR-AhR"": 0.03363528475165367, ""NR-AhR_drugbank_approved_percentile"": 56.76625659050967, ""NR-Aromatase"": 0.005643260665237904, ""NR-Aromatase_drugbank_approved_percentile"": 31.634446397188054, ""NR-ER"": 0.08551546931266785, ""NR-ER-LBD"": 0.0046930136159062386, ""NR-ER-LBD_drugbank_approved_percentile"": 17.258347978910372, ""NR-ER_drugbank_approved_percentile"": 48.26010544815466, ""NR-PPAR-gamma"": 0.003562468569725752, ""NR-PPAR-gamma_drugbank_approved_percentile"": 39.64850615114236, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9812113046646118, ""PAMPA_NCATS_drugbank_approved_percentile"": 93.53251318101934, ""PPBR_AZ"": 54.0569953918457, ""PPBR_AZ_drugbank_approved_percentile"": 31.318101933216173, ""Pgp_Broccatelli"": 0.011203895322978497, ""Pgp_Broccatelli_drugbank_approved_percentile"": 33.98945518453427, ""QED"": 0.7584175298787851, ""QED_drugbank_approved_percentile"": 83.40949033391917, ""SR-ARE"": 0.02049979567527771, ""SR-ARE_drugbank_approved_percentile"": 10.263620386643234, ""SR-ATAD5"": 0.005013955291360617, ""SR-ATAD5_drugbank_approved_percentile"": 38.4182776801406, ""SR-HSE"": 0.006145860068500042, ""SR-HSE_drugbank_approved_percentile"": 31.45869947275923, ""SR-MMP"": 0.010989909060299397, ""SR-MMP_drugbank_approved_percentile"": 36.44991212653779, ""SR-p53"": 0.0033718054182827473, ""SR-p53_drugbank_approved_percentile"": 15.360281195079088, ""Skin_Reaction"": 0.5395366549491882, ""Skin_Reaction_drugbank_approved_percentile"": 52.337434094903344, ""Solubility_AqSolDB"": -2.0705575942993164, ""Solubility_AqSolDB_drugbank_approved_percentile"": 70.08787346221442, ""VDss_Lombardo"": 1.1765800714492798, ""VDss_Lombardo_drugbank_approved_percentile"": 47.873462214411255, ""hERG"": 0.10138945281505585, ""hERG_drugbank_approved_percentile"": 31.739894551845346, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 1.9655, ""logP_drugbank_approved_percentile"": 44.07732864674868, ""molecular_weight"": 181.20999999999998, ""molecular_weight_drugbank_approved_percentile"": 14.657293497363797, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 29.1, ""tpsa_drugbank_approved_percentile"": 14.253075571177506}"
GA_g4_0086,4,Cc1cccc(C(=O)NCCN)c1,GA_g2_0031,,NCCNC(=O)c1ccccc1,mutation,"{""child_canonical_smiles"": ""Cc1cccc(C(=O)NCCN)c1"", ""operation"": ""mutation"", ""operator_detail"": ""add_6_to_atom_8"", ""parent_ids"": [""GA_g2_0031""], ""parent_smiles"": [""NCCNC(=O)c1ccccc1""]}",evaluated,0.7148949293297668,1.5781397500088268,0.9047727371949738,high_Skin_Reaction,False,0.8698120265699347,True,178.23499999999999,0.6835200000000001,55.120000000000005,2,2,3,1,"{""AMES"": 0.3008342981338501, ""AMES_drugbank_approved_percentile"": 60.281195079086125, ""BBB_Martins"": 0.974938690662384, ""BBB_Martins_drugbank_approved_percentile"": 87.2407732864675, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9398566484451294, ""Bioavailability_Ma_drugbank_approved_percentile"": 93.04042179261863, ""CYP1A2_Veith"": 0.46708154678344727, ""CYP1A2_Veith_drugbank_approved_percentile"": 79.92970123022847, ""CYP2C19_Veith"": 0.07596489042043686, ""CYP2C19_Veith_drugbank_approved_percentile"": 47.27592267135326, ""CYP2C9_Substrate_CarbonMangels"": 0.19710788130760193, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 68.89279437609842, ""CYP2C9_Veith"": 0.008851415477693081, ""CYP2C9_Veith_drugbank_approved_percentile"": 29.806678383128297, ""CYP2D6_Substrate_CarbonMangels"": 0.36549583077430725, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 80.98418277680142, ""CYP2D6_Veith"": 0.0510377511382103, ""CYP2D6_Veith_drugbank_approved_percentile"": 49.45518453427066, ""CYP3A4_Substrate_CarbonMangels"": 0.35905885696411133, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 42.35500878734622, ""CYP3A4_Veith"": 0.013582339510321617, ""CYP3A4_Veith_drugbank_approved_percentile"": 37.293497363796135, ""Caco2_Wang"": -4.767244815826416, ""Caco2_Wang_drugbank_approved_percentile"": 61.968365553602816, ""Carcinogens_Lagunin"": 0.24367031455039978, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 67.48681898066785, ""Clearance_Hepatocyte_AZ"": 27.253498077392578, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 45.694200351493855, ""Clearance_Microsome_AZ"": -14.875753402709961, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 11.775043936731109, ""ClinTox"": 0.09006156027317047, ""ClinTox_drugbank_approved_percentile"": 48.1195079086116, ""DILI"": 0.2744028568267822, ""DILI_drugbank_approved_percentile"": 41.15992970123023, ""HIA_Hou"": 0.9999387860298157, ""HIA_Hou_drugbank_approved_percentile"": 78.27768014059755, ""Half_Life_Obach"": -2.8849987983703613, ""Half_Life_Obach_drugbank_approved_percentile"": 17.398945518453427, ""HydrationFreeEnergy_FreeSolv"": -11.106178283691406, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 61.6871704745167, ""LD50_Zhu"": 2.1366524696350098, ""LD50_Zhu_drugbank_approved_percentile"": 30.439367311072058, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.29364028573036194, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 26.045694200351495, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.016416996717453003, ""NR-AR-LBD"": 0.003891789587214589, ""NR-AR-LBD_drugbank_approved_percentile"": 21.968365553602816, ""NR-AR_drugbank_approved_percentile"": 33.5676625659051, ""NR-AhR"": 0.03743845224380493, ""NR-AhR_drugbank_approved_percentile"": 58.31282952548331, ""NR-Aromatase"": 0.004576697014272213, ""NR-Aromatase_drugbank_approved_percentile"": 28.752196836555363, ""NR-ER"": 0.04332657903432846, ""NR-ER-LBD"": 0.0023278731387108564, ""NR-ER-LBD_drugbank_approved_percentile"": 7.135325131810194, ""NR-ER_drugbank_approved_percentile"": 15.641476274165203, ""NR-PPAR-gamma"": 0.0009120453032664955, ""NR-PPAR-gamma_drugbank_approved_percentile"": 17.855887521968366, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9559296369552612, ""PAMPA_NCATS_drugbank_approved_percentile"": 81.37082601054482, ""PPBR_AZ"": 34.31529235839844, ""PPBR_AZ_drugbank_approved_percentile"": 17.293497363796135, ""Pgp_Broccatelli"": 0.005415591411292553, ""Pgp_Broccatelli_drugbank_approved_percentile"": 27.521968365553604, ""QED"": 0.7148949293297668, ""QED_drugbank_approved_percentile"": 77.11775043936731, ""SR-ARE"": 0.020274966955184937, ""SR-ARE_drugbank_approved_percentile"": 10.087873462214413, ""SR-ATAD5"": 0.0030695865862071514, ""SR-ATAD5_drugbank_approved_percentile"": 30.509666080843587, ""SR-HSE"": 0.006388596259057522, ""SR-HSE_drugbank_approved_percentile"": 32.196836555360285, ""SR-MMP"": 0.002754105720669031, ""SR-MMP_drugbank_approved_percentile"": 22.10896309314587, ""SR-p53"": 0.0030615702271461487, ""SR-p53_drugbank_approved_percentile"": 14.340949033391917, ""Skin_Reaction"": 0.5891100764274597, ""Skin_Reaction_drugbank_approved_percentile"": 58.80492091388401, ""Solubility_AqSolDB"": -0.9520835876464844, ""Solubility_AqSolDB_drugbank_approved_percentile"": 84.21792618629175, ""VDss_Lombardo"": -1.5103201866149902, ""VDss_Lombardo_drugbank_approved_percentile"": 21.827768014059757, ""hERG"": 0.2024092674255371, ""hERG_drugbank_approved_percentile"": 42.49560632688928, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 0.6835200000000001, ""logP_drugbank_approved_percentile"": 28.857644991212656, ""molecular_weight"": 178.23499999999999, ""molecular_weight_drugbank_approved_percentile"": 13.884007029876978, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 55.120000000000005, ""tpsa_drugbank_approved_percentile"": 34.604569420035155}"
GA_g4_0087,4,CCCc1ccc(CC(=N)O)cn1,GA_g3_0064,,CCCc1ccc(CC(=O)O)cn1,mutation,"{""child_canonical_smiles"": ""CCCc1ccc(CC(=N)O)cn1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_9_8_to_7"", ""parent_ids"": [""GA_g3_0064""], ""parent_smiles"": [""CCCc1ccc(CC(=O)O)cn1""]}",evaluated,0.5476840126318198,2.5558397500088272,0.9222279010056,low_PAMPA_NCATS,False,0.8087057877768964,True,178.23499999999999,2.11187,56.97,2,2,4,1,"{""AMES"": 0.016280993819236755, ""AMES_drugbank_approved_percentile"": 4.323374340949034, ""BBB_Martins"": 0.3788875937461853, ""BBB_Martins_drugbank_approved_percentile"": 23.97188049209139, ""BRENK_alert"": 2.0, ""BRENK_alert_drugbank_approved_percentile"": 87.9261862917399, ""Bioavailability_Ma"": 0.8414995074272156, ""Bioavailability_Ma_drugbank_approved_percentile"": 60.66783831282953, ""CYP1A2_Veith"": 0.005586395971477032, ""CYP1A2_Veith_drugbank_approved_percentile"": 25.342706502636204, ""CYP2C19_Veith"": 0.0082227922976017, ""CYP2C19_Veith_drugbank_approved_percentile"": 13.321616871704746, ""CYP2C9_Substrate_CarbonMangels"": 0.1483892798423767, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 55.43057996485062, ""CYP2C9_Veith"": 0.008627141825854778, ""CYP2C9_Veith_drugbank_approved_percentile"": 29.490333919156416, ""CYP2D6_Substrate_CarbonMangels"": 0.06804759800434113, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 36.80140597539543, ""CYP2D6_Veith"": 0.012043950147926807, ""CYP2D6_Veith_drugbank_approved_percentile"": 27.31107205623902, ""CYP3A4_Substrate_CarbonMangels"": 0.11562361568212509, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 17.750439367311074, ""CYP3A4_Veith"": 0.0010692126816138625, ""CYP3A4_Veith_drugbank_approved_percentile"": 18.34797891036907, ""Caco2_Wang"": -5.9379730224609375, ""Caco2_Wang_drugbank_approved_percentile"": 15.079086115992972, ""Carcinogens_Lagunin"": 0.18143002688884735, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 54.27065026362039, ""Clearance_Hepatocyte_AZ"": 5.348397731781006, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 19.964850615114237, ""Clearance_Microsome_AZ"": -3.86720609664917, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 20.281195079086118, ""ClinTox"": 0.08795700967311859, ""ClinTox_drugbank_approved_percentile"": 47.45166959578208, ""DILI"": 0.20280928909778595, ""DILI_drugbank_approved_percentile"": 34.86818980667839, ""HIA_Hou"": 0.8737530708312988, ""HIA_Hou_drugbank_approved_percentile"": 25.13181019332162, ""Half_Life_Obach"": -12.385076522827148, ""Half_Life_Obach_drugbank_approved_percentile"": 5.6942003514938495, ""HydrationFreeEnergy_FreeSolv"": -17.131336212158203, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 24.956063268892798, ""LD50_Zhu"": 2.2706661224365234, ""LD50_Zhu_drugbank_approved_percentile"": 39.26186291739895, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.8748254776000977, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 19.086115992970125, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.020780082792043686, ""NR-AR-LBD"": 0.004318662919104099, ""NR-AR-LBD_drugbank_approved_percentile"": 24.88576449912127, ""NR-AR_drugbank_approved_percentile"": 41.968365553602816, ""NR-AhR"": 0.005469867028295994, ""NR-AhR_drugbank_approved_percentile"": 28.717047451669597, ""NR-Aromatase"": 0.002966725965961814, ""NR-Aromatase_drugbank_approved_percentile"": 23.09314586994728, ""NR-ER"": 0.048169415444135666, ""NR-ER-LBD"": 0.01451027113944292, ""NR-ER-LBD_drugbank_approved_percentile"": 46.115992970123024, ""NR-ER_drugbank_approved_percentile"": 19.718804920913886, ""NR-PPAR-gamma"": 0.006232633255422115, ""NR-PPAR-gamma_drugbank_approved_percentile"": 49.34973637961336, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.18408653140068054, ""PAMPA_NCATS_drugbank_approved_percentile"": 21.54657293497364, ""PPBR_AZ"": 40.778892517089844, ""PPBR_AZ_drugbank_approved_percentile"": 21.124780316344467, ""Pgp_Broccatelli"": 0.002881808439269662, ""Pgp_Broccatelli_drugbank_approved_percentile"": 22.530755711775047, ""QED"": 0.5476840126318198, ""QED_drugbank_approved_percentile"": 53.11072056239016, ""SR-ARE"": 0.025161990895867348, ""SR-ARE_drugbank_approved_percentile"": 13.251318101933217, ""SR-ATAD5"": 0.0013027365785092115, ""SR-ATAD5_drugbank_approved_percentile"": 18.418277680140598, ""SR-HSE"": 0.00430936086922884, ""SR-HSE_drugbank_approved_percentile"": 25.06151142355009, ""SR-MMP"": 0.003930428996682167, ""SR-MMP_drugbank_approved_percentile"": 26.186291739894553, ""SR-p53"": 0.0037711351178586483, ""SR-p53_drugbank_approved_percentile"": 16.695957820738137, ""Skin_Reaction"": 0.2998146414756775, ""Skin_Reaction_drugbank_approved_percentile"": 21.300527240773288, ""Solubility_AqSolDB"": -1.3268558979034424, ""Solubility_AqSolDB_drugbank_approved_percentile"": 79.7188049209139, ""VDss_Lombardo"": -1.9232800006866455, ""VDss_Lombardo_drugbank_approved_percentile"": 18.031634446397188, ""hERG"": 0.03153920918703079, ""hERG_drugbank_approved_percentile"": 18.804920913884008, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 2.11187, ""logP_drugbank_approved_percentile"": 46.326889279437616, ""molecular_weight"": 178.23499999999999, ""molecular_weight_drugbank_approved_percentile"": 13.884007029876978, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 56.97, ""tpsa_drugbank_approved_percentile"": 35.50087873462215}"
GA_g4_0088,4,CCCc1ccc(CCC)nc1,,GA_g3_0064;GA_g2_0048,CCCc1ccc(CC(=O)O)cn1;Cc1cc(OC(C)C)ccc1C(C)C(=O)O,crossover,"{""child_canonical_smiles"": ""CCCc1ccc(CCC)nc1"", ""operation"": ""crossover"", ""operator_detail"": {""operator"": ""brics_crossover"", ""parent_fragment_counts"": [3, 4], ""selected_fragments"": [""[14*]c1ccc([16*])cn1"", ""[8*]CCC""]}, ""parent_ids"": [""GA_g3_0064"", ""GA_g2_0048""], ""parent_smiles"": [""CCCc1ccc(CC(=O)O)cn1"", ""Cc1cc(OC(C)C)ccc1C(C)C(=O)O""]}",evaluated,0.6646126496618135,1.8698026473806895,0.9173330491456134,high_CYP1A2_Veith,False,0.8464585165481825,False,163.26399999999998,2.986600000000002,12.89,0,1,4,1,"{""AMES"": 0.03235859051346779, ""AMES_drugbank_approved_percentile"": 8.717047451669597, ""BBB_Martins"": 0.9817317724227905, ""BBB_Martins_drugbank_approved_percentile"": 91.07205623901582, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9374319911003113, ""Bioavailability_Ma_drugbank_approved_percentile"": 92.05623901581723, ""CYP1A2_Veith"": 0.5882442593574524, ""CYP1A2_Veith_drugbank_approved_percentile"": 83.40949033391917, ""CYP2C19_Veith"": 0.31564050912857056, ""CYP2C19_Veith_drugbank_approved_percentile"": 75.2548330404218, ""CYP2C9_Substrate_CarbonMangels"": 0.2257133424282074, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 75.11423550087873, ""CYP2C9_Veith"": 0.05178956314921379, ""CYP2C9_Veith_drugbank_approved_percentile"": 55.922671353251324, ""CYP2D6_Substrate_CarbonMangels"": 0.39111077785491943, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 82.00351493848858, ""CYP2D6_Veith"": 0.03287498652935028, ""CYP2D6_Veith_drugbank_approved_percentile"": 42.35500878734622, ""CYP3A4_Substrate_CarbonMangels"": 0.4896402955055237, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 54.692442882249566, ""CYP3A4_Veith"": 0.01816886104643345, ""CYP3A4_Veith_drugbank_approved_percentile"": 39.68365553602812, ""Caco2_Wang"": -4.327499866485596, ""Caco2_Wang_drugbank_approved_percentile"": 91.38840070298771, ""Carcinogens_Lagunin"": 0.07369186729192734, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 23.09314586994728, ""Clearance_Hepatocyte_AZ"": 139.77940368652344, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 96.48506151142355, ""Clearance_Microsome_AZ"": 91.18128967285156, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 88.01405975395431, ""ClinTox"": 0.025433991104364395, ""ClinTox_drugbank_approved_percentile"": 16.2390158172232, ""DILI"": 0.30557963252067566, ""DILI_drugbank_approved_percentile"": 43.65553602811951, ""HIA_Hou"": 0.9999944567680359, ""HIA_Hou_drugbank_approved_percentile"": 93.1810193321617, ""Half_Life_Obach"": 19.022159576416016, ""Half_Life_Obach_drugbank_approved_percentile"": 56.344463971880494, ""HydrationFreeEnergy_FreeSolv"": -2.1429171562194824, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 97.01230228471003, ""LD50_Zhu"": 1.5695858001708984, ""LD50_Zhu_drugbank_approved_percentile"": 6.783831282952549, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 2.8610596656799316, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 77.11775043936731, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.009327654726803303, ""NR-AR-LBD"": 0.0006769851315766573, ""NR-AR-LBD_drugbank_approved_percentile"": 3.3391915641476277, ""NR-AR_drugbank_approved_percentile"": 16.695957820738137, ""NR-AhR"": 0.00875932164490223, ""NR-AhR_drugbank_approved_percentile"": 37.04745166959579, ""NR-Aromatase"": 0.007407670374959707, ""NR-Aromatase_drugbank_approved_percentile"": 35.571177504393674, ""NR-ER"": 0.03159549832344055, ""NR-ER-LBD"": 0.0024237907491624355, ""NR-ER-LBD_drugbank_approved_percentile"": 7.521968365553604, ""NR-ER_drugbank_approved_percentile"": 7.240773286467488, ""NR-PPAR-gamma"": 0.0015957129653543234, ""NR-PPAR-gamma_drugbank_approved_percentile"": 24.534270650263622, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9902997016906738, ""PAMPA_NCATS_drugbank_approved_percentile"": 97.3286467486819, ""PPBR_AZ"": 75.73299407958984, ""PPBR_AZ_drugbank_approved_percentile"": 51.739894551845346, ""Pgp_Broccatelli"": 0.018098101019859314, ""Pgp_Broccatelli_drugbank_approved_percentile"": 37.609841827768015, ""QED"": 0.6646126496618135, ""QED_drugbank_approved_percentile"": 69.24428822495607, ""SR-ARE"": 0.010896536521613598, ""SR-ARE_drugbank_approved_percentile"": 4.182776801405976, ""SR-ATAD5"": 0.001044113072566688, ""SR-ATAD5_drugbank_approved_percentile"": 15.887521968365554, ""SR-HSE"": 0.005105100106447935, ""SR-HSE_drugbank_approved_percentile"": 28.57644991212654, ""SR-MMP"": 0.006353443022817373, ""SR-MMP_drugbank_approved_percentile"": 31.177504393673114, ""SR-p53"": 0.0009714506450109184, ""SR-p53_drugbank_approved_percentile"": 5.237258347978911, ""Skin_Reaction"": 0.44857072830200195, ""Skin_Reaction_drugbank_approved_percentile"": 40.07029876977153, ""Solubility_AqSolDB"": -3.1541428565979004, ""Solubility_AqSolDB_drugbank_approved_percentile"": 49.34973637961336, ""VDss_Lombardo"": 4.627361297607422, ""VDss_Lombardo_drugbank_approved_percentile"": 72.47803163444641, ""hERG"": 0.16312545537948608, ""hERG_drugbank_approved_percentile"": 38.59402460456943, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 2.986600000000002, ""logP_drugbank_approved_percentile"": 61.12478031634447, ""molecular_weight"": 163.26399999999998, ""molecular_weight_drugbank_approved_percentile"": 11.70474516695958, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 12.89, ""tpsa_drugbank_approved_percentile"": 7.557117750439368}"
GA_g4_0089,4,CNCc1ccc(CC(=O)O)cc1,GA_g2_0033,,CCCc1ccc(CC(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CNCc1ccc(CC(=O)O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""atom_1_6_to_7"", ""parent_ids"": [""GA_g2_0033""], ""parent_smiles"": [""CCCc1ccc(CC(=O)O)cc1""]}",evaluated,0.7254864604303846,1.6156474423165186,0.9123722054624792,low_PAMPA_NCATS,False,0.8748377897235863,True,179.219,1.0331000000000001,49.33,2,2,4,1,"{""AMES"": 0.09761479496955872, ""AMES_drugbank_approved_percentile"": 26.85413005272408, ""BBB_Martins"": 0.5790420770645142, ""BBB_Martins_drugbank_approved_percentile"": 38.91036906854131, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.8585212826728821, ""Bioavailability_Ma_drugbank_approved_percentile"": 65.41300527240774, ""CYP1A2_Veith"": 0.0028836638666689396, ""CYP1A2_Veith_drugbank_approved_percentile"": 20.84358523725835, ""CYP2C19_Veith"": 0.005688503850251436, ""CYP2C19_Veith_drugbank_approved_percentile"": 9.630931458699473, ""CYP2C9_Substrate_CarbonMangels"": 0.1097315177321434, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 40.45694200351494, ""CYP2C9_Veith"": 0.002442333847284317, ""CYP2C9_Veith_drugbank_approved_percentile"": 15.219683655536029, ""CYP2D6_Substrate_CarbonMangels"": 0.07772757858037949, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 40.63268892794377, ""CYP2D6_Veith"": 0.01606244593858719, ""CYP2D6_Veith_drugbank_approved_percentile"": 31.845342706502638, ""CYP3A4_Substrate_CarbonMangels"": 0.11155058443546295, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 17.117750439367313, ""CYP3A4_Veith"": 0.00042394082993268967, ""CYP3A4_Veith_drugbank_approved_percentile"": 12.65377855887522, ""Caco2_Wang"": -5.191246509552002, ""Caco2_Wang_drugbank_approved_percentile"": 36.239015817223205, ""Carcinogens_Lagunin"": 0.2072184830904007, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 60.94903339191565, ""Clearance_Hepatocyte_AZ"": -2.7048401832580566, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 13.286467486818982, ""Clearance_Microsome_AZ"": -31.43057632446289, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 3.0931458699472762, ""ClinTox"": 0.13843421638011932, ""ClinTox_drugbank_approved_percentile"": 59.964850615114244, ""DILI"": 0.17174632847309113, ""DILI_drugbank_approved_percentile"": 30.896309314586997, ""HIA_Hou"": 0.887497067451477, ""HIA_Hou_drugbank_approved_percentile"": 25.83479789103691, ""Half_Life_Obach"": -1.1471726894378662, ""Half_Life_Obach_drugbank_approved_percentile"": 20.210896309314588, ""HydrationFreeEnergy_FreeSolv"": -12.963617324829102, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 48.2249560632689, ""LD50_Zhu"": 2.1161575317382812, ""LD50_Zhu_drugbank_approved_percentile"": 29.455184534270654, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -2.071079730987549, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 7.978910369068542, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.02974339760839939, ""NR-AR-LBD"": 0.007335464004427195, ""NR-AR-LBD_drugbank_approved_percentile"": 38.73462214411248, ""NR-AR_drugbank_approved_percentile"": 56.098418277680146, ""NR-AhR"": 0.0037351418286561966, ""NR-AhR_drugbank_approved_percentile"": 22.917398945518457, ""NR-Aromatase"": 0.001035895082168281, ""NR-Aromatase_drugbank_approved_percentile"": 11.212653778558876, ""NR-ER"": 0.06596238911151886, ""NR-ER-LBD"": 0.00809603463858366, ""NR-ER-LBD_drugbank_approved_percentile"": 29.701230228471005, ""NR-ER_drugbank_approved_percentile"": 35.81722319859403, ""NR-PPAR-gamma"": 0.0027251006104052067, ""NR-PPAR-gamma_drugbank_approved_percentile"": 34.6572934973638, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.14530345797538757, ""PAMPA_NCATS_drugbank_approved_percentile"": 19.507908611599298, ""PPBR_AZ"": 24.211746215820312, ""PPBR_AZ_drugbank_approved_percentile"": 11.56414762741652, ""Pgp_Broccatelli"": 0.0018785505089908838, ""Pgp_Broccatelli_drugbank_approved_percentile"": 18.945518453427066, ""QED"": 0.7254864604303846, ""QED_drugbank_approved_percentile"": 78.48857644991213, ""SR-ARE"": 0.016502881422638893, ""SR-ARE_drugbank_approved_percentile"": 7.521968365553604, ""SR-ATAD5"": 0.0016403801273554564, ""SR-ATAD5_drugbank_approved_percentile"": 21.47627416520211, ""SR-HSE"": 0.0024124938063323498, ""SR-HSE_drugbank_approved_percentile"": 16.590509666080845, ""SR-MMP"": 0.0010585798881947994, ""SR-MMP_drugbank_approved_percentile"": 13.145869947275925, ""SR-p53"": 0.0042309933342039585, ""SR-p53_drugbank_approved_percentile"": 18.34797891036907, ""Skin_Reaction"": 0.4353128969669342, ""Skin_Reaction_drugbank_approved_percentile"": 38.55887521968366, ""Solubility_AqSolDB"": -0.6338220238685608, ""Solubility_AqSolDB_drugbank_approved_percentile"": 88.01405975395431, ""VDss_Lombardo"": -3.4769020080566406, ""VDss_Lombardo_drugbank_approved_percentile"": 7.557117750439368, ""hERG"": 0.0330873504281044, ""hERG_drugbank_approved_percentile"": 19.472759226713535, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 1.0331000000000001, ""logP_drugbank_approved_percentile"": 32.056239015817226, ""molecular_weight"": 179.219, ""molecular_weight_drugbank_approved_percentile"": 14.059753954305801, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 49.33, ""tpsa_drugbank_approved_percentile"": 30.087873462214414}"
GA_g4_0090,4,OCCCNCc1ccc(F)cc1,GA_g2_0040,,O=C(NCCCO)c1ccc(F)cc1,mutation,"{""child_canonical_smiles"": ""OCCCNCc1ccc(F)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_8_at_0"", ""parent_ids"": [""GA_g2_0040""], ""parent_smiles"": [""O=C(NCCCO)c1ccc(F)cc1""]}",evaluated,0.6742387507630798,1.6214659454350233,0.8933460838376993,high_Skin_Reaction,False,0.853302482488984,True,183.22599999999997,1.2976999999999999,32.26,2,2,5,1,"{""AMES"": 0.312173068523407, ""AMES_drugbank_approved_percentile"": 61.511423550087876, ""BBB_Martins"": 0.9377058744430542, ""BBB_Martins_drugbank_approved_percentile"": 75.53602811950792, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8749476671218872, ""Bioavailability_Ma_drugbank_approved_percentile"": 69.98242530755712, ""CYP1A2_Veith"": 0.20074796676635742, ""CYP1A2_Veith_drugbank_approved_percentile"": 65.83479789103691, ""CYP2C19_Veith"": 0.046650480479002, ""CYP2C19_Veith_drugbank_approved_percentile"": 39.36731107205624, ""CYP2C9_Substrate_CarbonMangels"": 0.11592714488506317, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 43.23374340949034, ""CYP2C9_Veith"": 0.004056327976286411, ""CYP2C9_Veith_drugbank_approved_percentile"": 20.492091388400706, ""CYP2D6_Substrate_CarbonMangels"": 0.4687270224094391, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 85.69420035149386, ""CYP2D6_Veith"": 0.23474423587322235, ""CYP2D6_Veith_drugbank_approved_percentile"": 73.46221441124781, ""CYP3A4_Substrate_CarbonMangels"": 0.23579946160316467, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 31.423550087873465, ""CYP3A4_Veith"": 0.007028333842754364, ""CYP3A4_Veith_drugbank_approved_percentile"": 31.845342706502638, ""Caco2_Wang"": -4.477159023284912, ""Caco2_Wang_drugbank_approved_percentile"": 83.23374340949034, ""Carcinogens_Lagunin"": 0.3449765741825104, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 82.39015817223199, ""Clearance_Hepatocyte_AZ"": 27.326534271240234, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 45.76449912126538, ""Clearance_Microsome_AZ"": -24.290395736694336, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 5.448154657293498, ""ClinTox"": 0.08511164039373398, ""ClinTox_drugbank_approved_percentile"": 46.432337434094904, ""DILI"": 0.07981844246387482, ""DILI_drugbank_approved_percentile"": 15.430579964850617, ""HIA_Hou"": 0.999071478843689, ""HIA_Hou_drugbank_approved_percentile"": 56.97715289982426, ""Half_Life_Obach"": 17.619537353515625, ""Half_Life_Obach_drugbank_approved_percentile"": 53.98945518453428, ""HydrationFreeEnergy_FreeSolv"": -8.43989086151123, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 80.63268892794378, ""LD50_Zhu"": 2.3113579750061035, ""LD50_Zhu_drugbank_approved_percentile"": 41.58172231985941, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -0.15817388892173767, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 27.94376098418278, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.015450040809810162, ""NR-AR-LBD"": 0.004654841497540474, ""NR-AR-LBD_drugbank_approved_percentile"": 26.22144112478032, ""NR-AR_drugbank_approved_percentile"": 31.3884007029877, ""NR-AhR"": 0.028537649661302567, ""NR-AhR_drugbank_approved_percentile"": 54.58699472759227, ""NR-Aromatase"": 0.006625212728977203, ""NR-Aromatase_drugbank_approved_percentile"": 33.919156414762746, ""NR-ER"": 0.04763728007674217, ""NR-ER-LBD"": 0.00470191054046154, ""NR-ER-LBD_drugbank_approved_percentile"": 17.293497363796135, ""NR-ER_drugbank_approved_percentile"": 19.015817223198596, ""NR-PPAR-gamma"": 0.0012477264972403646, ""NR-PPAR-gamma_drugbank_approved_percentile"": 21.79261862917399, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.861639142036438, ""PAMPA_NCATS_drugbank_approved_percentile"": 58.98066783831283, ""PPBR_AZ"": 30.514551162719727, ""PPBR_AZ_drugbank_approved_percentile"": 15.114235500878737, ""Pgp_Broccatelli"": 0.00988863781094551, ""Pgp_Broccatelli_drugbank_approved_percentile"": 32.93497363796134, ""QED"": 0.6742387507630798, ""QED_drugbank_approved_percentile"": 70.86115992970123, ""SR-ARE"": 0.03711939603090286, ""SR-ARE_drugbank_approved_percentile"": 20.492091388400706, ""SR-ATAD5"": 0.0017770093400031328, ""SR-ATAD5_drugbank_approved_percentile"": 22.601054481546576, ""SR-HSE"": 0.009697329252958298, ""SR-HSE_drugbank_approved_percentile"": 40.66783831282953, ""SR-MMP"": 0.005141376052051783, ""SR-MMP_drugbank_approved_percentile"": 28.96309314586995, ""SR-p53"": 0.004517759196460247, ""SR-p53_drugbank_approved_percentile"": 19.226713532513184, ""Skin_Reaction"": 0.7813340425491333, ""Skin_Reaction_drugbank_approved_percentile"": 83.16344463971882, ""Solubility_AqSolDB"": -0.5148885846138, ""Solubility_AqSolDB_drugbank_approved_percentile"": 89.52548330404218, ""VDss_Lombardo"": 4.4894633293151855, ""VDss_Lombardo_drugbank_approved_percentile"": 71.84534270650265, ""hERG"": 0.3416767418384552, ""hERG_drugbank_approved_percentile"": 54.09490333919157, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 1.2976999999999999, ""logP_drugbank_approved_percentile"": 35.07908611599297, ""molecular_weight"": 183.22599999999997, ""molecular_weight_drugbank_approved_percentile"": 15.219683655536029, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 32.26, ""tpsa_drugbank_approved_percentile"": 16.045694200351495}"
GA_g4_0091,4,CCC(F)c1ccc(C(C)C(=O)O)cc1,GA_g1_0010,,CCCc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CCC(F)c1ccc(C(C)C(=O)O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""add_9_to_atom_2"", ""parent_ids"": [""GA_g1_0010""], ""parent_smiles"": [""CCCc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.8274339263751147,2.9802921638003728,0.9041728443483373,high_DILI,False,0.8587281458894089,True,210.24799999999996,3.295300000000002,37.3,1,1,4,1,"{""AMES"": 0.01138269156217575, ""AMES_drugbank_approved_percentile"": 2.9876977152899826, ""BBB_Martins"": 0.47330865263938904, ""BBB_Martins_drugbank_approved_percentile"": 30.861159929701234, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.9104070663452148, ""Bioavailability_Ma_drugbank_approved_percentile"": 82.7768014059754, ""CYP1A2_Veith"": 0.02512354589998722, ""CYP1A2_Veith_drugbank_approved_percentile"": 39.36731107205624, ""CYP2C19_Veith"": 0.07599407434463501, ""CYP2C19_Veith_drugbank_approved_percentile"": 47.27592267135326, ""CYP2C9_Substrate_CarbonMangels"": 0.47143998742103577, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 97.68014059753955, ""CYP2C9_Veith"": 0.1097818985581398, ""CYP2C9_Veith_drugbank_approved_percentile"": 67.06502636203867, ""CYP2D6_Substrate_CarbonMangels"": 0.09061626344919205, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 44.63971880492092, ""CYP2D6_Veith"": 0.018980847671628, ""CYP2D6_Veith_drugbank_approved_percentile"": 34.27065026362039, ""CYP3A4_Substrate_CarbonMangels"": 0.3766956925392151, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 43.90158172231986, ""CYP3A4_Veith"": 0.014254549518227577, ""CYP3A4_Veith_drugbank_approved_percentile"": 37.750439367311074, ""Caco2_Wang"": -4.5988945960998535, ""Caco2_Wang_drugbank_approved_percentile"": 74.02460456942003, ""Carcinogens_Lagunin"": 0.26568853855133057, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 71.9859402460457, ""Clearance_Hepatocyte_AZ"": 10.146169662475586, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 26.22144112478032, ""Clearance_Microsome_AZ"": -10.284256935119629, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 14.551845342706503, ""ClinTox"": 0.04951474070549011, ""ClinTox_drugbank_approved_percentile"": 31.950790861159934, ""DILI"": 0.5275002717971802, ""DILI_drugbank_approved_percentile"": 56.73110720562391, ""HIA_Hou"": 0.9905244708061218, ""HIA_Hou_drugbank_approved_percentile"": 39.96485061511424, ""Half_Life_Obach"": -7.2772674560546875, ""Half_Life_Obach_drugbank_approved_percentile"": 10.720562390158173, ""HydrationFreeEnergy_FreeSolv"": -8.559425354003906, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 79.6133567662566, ""LD50_Zhu"": 2.6888985633850098, ""LD50_Zhu_drugbank_approved_percentile"": 65.20210896309315, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 0.43938857316970825, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 37.11775043936731, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.017227238044142723, ""NR-AR-LBD"": 0.004773209802806377, ""NR-AR-LBD_drugbank_approved_percentile"": 26.78383128295255, ""NR-AR_drugbank_approved_percentile"": 35.39543057996485, ""NR-AhR"": 0.005300730466842651, ""NR-AhR_drugbank_approved_percentile"": 28.330404217926187, ""NR-Aromatase"": 0.017350852489471436, ""NR-Aromatase_drugbank_approved_percentile"": 48.2249560632689, ""NR-ER"": 0.09718671441078186, ""NR-ER-LBD"": 0.03681686148047447, ""NR-ER-LBD_drugbank_approved_percentile"": 68.75219683655537, ""NR-ER_drugbank_approved_percentile"": 55.32513181019333, ""NR-PPAR-gamma"": 0.1316768229007721, ""NR-PPAR-gamma_drugbank_approved_percentile"": 90.86115992970124, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.6286221146583557, ""PAMPA_NCATS_drugbank_approved_percentile"": 39.82425307557118, ""PPBR_AZ"": 73.73713684082031, ""PPBR_AZ_drugbank_approved_percentile"": 49.560632688927946, ""Pgp_Broccatelli"": 0.05380292981863022, ""Pgp_Broccatelli_drugbank_approved_percentile"": 46.60808435852373, ""QED"": 0.8274339263751147, ""QED_drugbank_approved_percentile"": 92.51318101933217, ""SR-ARE"": 0.08142004162073135, ""SR-ARE_drugbank_approved_percentile"": 38.91036906854131, ""SR-ATAD5"": 0.0038040403742343187, ""SR-ATAD5_drugbank_approved_percentile"": 34.13005272407733, ""SR-HSE"": 0.01965402066707611, ""SR-HSE_drugbank_approved_percentile"": 54.62214411247804, ""SR-MMP"": 0.06509862840175629, ""SR-MMP_drugbank_approved_percentile"": 58.45342706502637, ""SR-p53"": 0.017554253339767456, ""SR-p53_drugbank_approved_percentile"": 39.19156414762742, ""Skin_Reaction"": 0.37797772884368896, ""Skin_Reaction_drugbank_approved_percentile"": 31.142355008787348, ""Solubility_AqSolDB"": -2.562795639038086, ""Solubility_AqSolDB_drugbank_approved_percentile"": 60.246045694200355, ""VDss_Lombardo"": -3.2484068870544434, ""VDss_Lombardo_drugbank_approved_percentile"": 8.611599297012303, ""hERG"": 0.08902162313461304, ""hERG_drugbank_approved_percentile"": 30.017574692442885, ""hydrogen_bond_acceptors"": 1.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 6.854130052724078, ""hydrogen_bond_donors"": 1.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 36.59050966608085, ""logP"": 3.295300000000002, ""logP_drugbank_approved_percentile"": 65.90509666080844, ""molecular_weight"": 210.24799999999996, ""molecular_weight_drugbank_approved_percentile"": 19.156414762741655, ""stereo_centers"": 2.0, ""stereo_centers_drugbank_approved_percentile"": 69.84182776801407, ""tpsa"": 37.3, ""tpsa_drugbank_approved_percentile"": 19.68365553602812}"
GA_g4_0092,4,O=C(O)Cc1ccc(CC(=O)O)nc1,,GA_g2_0048;GA_g3_0064,Cc1cc(OC(C)C)ccc1C(C)C(=O)O;CCCc1ccc(CC(=O)O)cn1,crossover,"{""child_canonical_smiles"": ""O=C(O)Cc1ccc(CC(=O)O)nc1"", ""operation"": ""crossover"", ""operator_detail"": {""operator"": ""brics_crossover"", ""parent_fragment_counts"": [4, 3], ""selected_fragments"": [""[8*]CC(=O)O"", ""[14*]c1ccc([16*])cn1""]}, ""parent_ids"": [""GA_g2_0048"", ""GA_g3_0064""], ""parent_smiles"": [""Cc1cc(OC(C)C)ccc1C(C)C(=O)O"", ""CCCc1ccc(CC(=O)O)cn1""]}",evaluated,0.7226301649284241,2.019876941967441,0.8822881068129694,high_DILI;low_HIA_Hou;low_PAMPA_NCATS,False,0.8493572742432912,True,195.174,0.33580000000000004,87.49,2,3,4,1,"{""AMES"": 0.027347629889845848, ""AMES_drugbank_approved_percentile"": 7.240773286467488, ""BBB_Martins"": 0.4057943820953369, ""BBB_Martins_drugbank_approved_percentile"": 26.115992970123024, ""BRENK_alert"": 0.0, ""BRENK_alert_drugbank_approved_percentile"": 25.869947275922673, ""Bioavailability_Ma"": 0.7792627811431885, ""Bioavailability_Ma_drugbank_approved_percentile"": 46.5377855887522, ""CYP1A2_Veith"": 0.00034423713805153966, ""CYP1A2_Veith_drugbank_approved_percentile"": 9.52548330404218, ""CYP2C19_Veith"": 0.005532816983759403, ""CYP2C19_Veith_drugbank_approved_percentile"": 9.490333919156416, ""CYP2C9_Substrate_CarbonMangels"": 0.10195256769657135, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 37.99648506151143, ""CYP2C9_Veith"": 0.005957991816103458, ""CYP2C9_Veith_drugbank_approved_percentile"": 24.67486818980668, ""CYP2D6_Substrate_CarbonMangels"": 0.0022425500210374594, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 6.4323374340949035, ""CYP2D6_Veith"": 0.0013373552355915308, ""CYP2D6_Veith_drugbank_approved_percentile"": 4.1124780316344465, ""CYP3A4_Substrate_CarbonMangels"": 0.03614044934511185, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 6.783831282952549, ""CYP3A4_Veith"": 3.2178857509279624e-05, ""CYP3A4_Veith_drugbank_approved_percentile"": 2.5307557117750443, ""Caco2_Wang"": -5.5198235511779785, ""Caco2_Wang_drugbank_approved_percentile"": 23.374340949033392, ""Carcinogens_Lagunin"": 0.3361378014087677, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 81.75746924428823, ""Clearance_Hepatocyte_AZ"": -14.084444999694824, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 6.994727592267136, ""Clearance_Microsome_AZ"": -26.158252716064453, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 4.534270650263621, ""ClinTox"": 0.11021722853183746, ""ClinTox_drugbank_approved_percentile"": 53.46221441124781, ""DILI"": 0.6158744692802429, ""DILI_drugbank_approved_percentile"": 61.12478031634447, ""HIA_Hou"": 0.4904910922050476, ""HIA_Hou_drugbank_approved_percentile"": 15.430579964850617, ""Half_Life_Obach"": 5.020839691162109, ""Half_Life_Obach_drugbank_approved_percentile"": 31.107205623901585, ""HydrationFreeEnergy_FreeSolv"": -16.234567642211914, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 28.400702987697716, ""LD50_Zhu"": 1.88605535030365, ""LD50_Zhu_drugbank_approved_percentile"": 18.277680140597543, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -2.9950709342956543, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 3.4446397188049214, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.013840310275554657, ""NR-AR-LBD"": 0.0020221774466335773, ""NR-AR-LBD_drugbank_approved_percentile"": 11.70474516695958, ""NR-AR_drugbank_approved_percentile"": 27.87346221441125, ""NR-AhR"": 0.0016122764209285378, ""NR-AhR_drugbank_approved_percentile"": 12.899824253075572, ""NR-Aromatase"": 0.0002336133038625121, ""NR-Aromatase_drugbank_approved_percentile"": 3.5852372583479792, ""NR-ER"": 0.04117751494050026, ""NR-ER-LBD"": 0.0044241296127438545, ""NR-ER-LBD_drugbank_approved_percentile"": 16.098418277680143, ""NR-ER_drugbank_approved_percentile"": 13.884007029876978, ""NR-PPAR-gamma"": 0.0021302008535712957, ""NR-PPAR-gamma_drugbank_approved_percentile"": 29.173989455184536, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.00755710806697607, ""PAMPA_NCATS_drugbank_approved_percentile"": 7.1704745166959585, ""PPBR_AZ"": 41.37848663330078, ""PPBR_AZ_drugbank_approved_percentile"": 21.40597539543058, ""Pgp_Broccatelli"": 0.00033635678119026124, ""Pgp_Broccatelli_drugbank_approved_percentile"": 6.71353251318102, ""QED"": 0.7226301649284241, ""QED_drugbank_approved_percentile"": 78.13708260105449, ""SR-ARE"": 0.019738655537366867, ""SR-ARE_drugbank_approved_percentile"": 9.771528998242532, ""SR-ATAD5"": 0.001915358705446124, ""SR-ATAD5_drugbank_approved_percentile"": 23.51493848857645, ""SR-HSE"": 0.001048330683261156, ""SR-HSE_drugbank_approved_percentile"": 9.560632688927944, ""SR-MMP"": 0.00018134366837330163, ""SR-MMP_drugbank_approved_percentile"": 4.393673110720563, ""SR-p53"": 0.003362488467246294, ""SR-p53_drugbank_approved_percentile"": 15.360281195079088, ""Skin_Reaction"": 0.25790899991989136, ""Skin_Reaction_drugbank_approved_percentile"": 16.2390158172232, ""Solubility_AqSolDB"": -1.0261467695236206, ""Solubility_AqSolDB_drugbank_approved_percentile"": 83.09314586994728, ""VDss_Lombardo"": -2.346874237060547, ""VDss_Lombardo_drugbank_approved_percentile"": 14.657293497363797, ""hERG"": 0.0028186317067593336, ""hERG_drugbank_approved_percentile"": 1.7926186291739896, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 0.33580000000000004, ""logP_drugbank_approved_percentile"": 25.69420035149385, ""molecular_weight"": 195.174, ""molecular_weight_drugbank_approved_percentile"": 16.906854130052725, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 87.49, ""tpsa_drugbank_approved_percentile"": 59.648506151142364}"
GA_g4_0093,4,CCCc1ccc(C(C)C(O)O)cc1,GA_g1_0010,,CCCc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CCCc1ccc(C(C)C(O)O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""bond_9_10_to_SINGLE"", ""parent_ids"": [""GA_g1_0010""], ""parent_smiles"": [""CCCc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.7201303809332209,2.555607948109472,0.8913792269563096,high_Skin_Reaction,False,0.8379419154717147,True,194.274,2.0533000000000006,40.46,2,2,4,1,"{""AMES"": 0.029329633340239525, ""AMES_drugbank_approved_percentile"": 7.873462214411249, ""BBB_Martins"": 0.5107758045196533, ""BBB_Martins_drugbank_approved_percentile"": 33.5676625659051, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8251945376396179, ""Bioavailability_Ma_drugbank_approved_percentile"": 56.80140597539543, ""CYP1A2_Veith"": 0.03696473687887192, ""CYP1A2_Veith_drugbank_approved_percentile"": 43.47978910369069, ""CYP2C19_Veith"": 0.1058356761932373, ""CYP2C19_Veith_drugbank_approved_percentile"": 52.72407732864675, ""CYP2C9_Substrate_CarbonMangels"": 0.2627463936805725, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 82.42530755711776, ""CYP2C9_Veith"": 0.07352606952190399, ""CYP2C9_Veith_drugbank_approved_percentile"": 61.15992970123023, ""CYP2D6_Substrate_CarbonMangels"": 0.2011864185333252, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 67.97891036906854, ""CYP2D6_Veith"": 0.14324752986431122, ""CYP2D6_Veith_drugbank_approved_percentile"": 66.57293497363797, ""CYP3A4_Substrate_CarbonMangels"": 0.42744311690330505, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 48.471001757469246, ""CYP3A4_Veith"": 0.02708674594759941, ""CYP3A4_Veith_drugbank_approved_percentile"": 43.30404217926187, ""Caco2_Wang"": -4.781954288482666, ""Caco2_Wang_drugbank_approved_percentile"": 60.878734622144115, ""Carcinogens_Lagunin"": 0.21318963170051575, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 62.39015817223199, ""Clearance_Hepatocyte_AZ"": 44.07095718383789, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 59.89455184534271, ""Clearance_Microsome_AZ"": 9.235038757324219, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 32.68892794376099, ""ClinTox"": 0.06329704821109772, ""ClinTox_drugbank_approved_percentile"": 37.961335676625666, ""DILI"": 0.17785224318504333, ""DILI_drugbank_approved_percentile"": 31.739894551845346, ""HIA_Hou"": 0.988444447517395, ""HIA_Hou_drugbank_approved_percentile"": 38.73462214411248, ""Half_Life_Obach"": 8.243391990661621, ""Half_Life_Obach_drugbank_approved_percentile"": 36.660808435852374, ""HydrationFreeEnergy_FreeSolv"": -10.30659294128418, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 68.08435852372584, ""LD50_Zhu"": 2.3023104667663574, ""LD50_Zhu_drugbank_approved_percentile"": 40.91388400702988, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 1.8782230615615845, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 59.89455184534271, ""NIH_alert"": 1.0, ""NIH_alert_drugbank_approved_percentile"": 83.09314586994728, ""NR-AR"": 0.012780549935996532, ""NR-AR-LBD"": 0.0062241083942353725, ""NR-AR-LBD_drugbank_approved_percentile"": 33.81370826010545, ""NR-AR_drugbank_approved_percentile"": 25.623901581722322, ""NR-AhR"": 0.007653816137462854, ""NR-AhR_drugbank_approved_percentile"": 34.62214411247803, ""NR-Aromatase"": 0.04599551483988762, ""NR-Aromatase_drugbank_approved_percentile"": 62.03866432337435, ""NR-ER"": 0.09871667623519897, ""NR-ER-LBD"": 0.054309945553541183, ""NR-ER-LBD_drugbank_approved_percentile"": 77.01230228471002, ""NR-ER_drugbank_approved_percentile"": 56.098418277680146, ""NR-PPAR-gamma"": 0.06526365876197815, ""NR-PPAR-gamma_drugbank_approved_percentile"": 83.30404217926187, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.690159022808075, ""PAMPA_NCATS_drugbank_approved_percentile"": 43.33919156414763, ""PPBR_AZ"": 70.55451965332031, ""PPBR_AZ_drugbank_approved_percentile"": 46.50263620386644, ""Pgp_Broccatelli"": 0.08927790075540543, ""Pgp_Broccatelli_drugbank_approved_percentile"": 51.63444639718806, ""QED"": 0.7201303809332209, ""QED_drugbank_approved_percentile"": 77.82073813708261, ""SR-ARE"": 0.13791599869728088, ""SR-ARE_drugbank_approved_percentile"": 52.09138840070299, ""SR-ATAD5"": 0.0027632128912955523, ""SR-ATAD5_drugbank_approved_percentile"": 29.068541300527244, ""SR-HSE"": 0.049018021672964096, ""SR-HSE_drugbank_approved_percentile"": 71.95079086115993, ""SR-MMP"": 0.1710585057735443, ""SR-MMP_drugbank_approved_percentile"": 71.52899824253076, ""SR-p53"": 0.020567791536450386, ""SR-p53_drugbank_approved_percentile"": 42.741652021089635, ""Skin_Reaction"": 0.5382888317108154, ""Skin_Reaction_drugbank_approved_percentile"": 52.16168717047452, ""Solubility_AqSolDB"": -2.308889150619507, ""Solubility_AqSolDB_drugbank_approved_percentile"": 65.30755711775045, ""VDss_Lombardo"": 3.383009433746338, ""VDss_Lombardo_drugbank_approved_percentile"": 65.37785588752197, ""hERG"": 0.26639503240585327, ""hERG_drugbank_approved_percentile"": 47.94376098418278, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 2.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 61.37082601054482, ""logP"": 2.0533000000000006, ""logP_drugbank_approved_percentile"": 45.377855887521974, ""molecular_weight"": 194.274, ""molecular_weight_drugbank_approved_percentile"": 16.906854130052725, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 40.46, ""tpsa_drugbank_approved_percentile"": 23.02284710017575}"
GA_g4_0094,4,NCCNCCN,,GA_g1_0024;GA_g2_0031,O=C(NCCCO)c1ccccc1;NCCNC(=O)c1ccccc1,crossover,"{""child_canonical_smiles"": ""NCCNCCN"", ""operation"": ""crossover"", ""operator_detail"": {""operator"": ""brics_crossover"", ""parent_fragment_counts"": [4, 4], ""selected_fragments"": [""[5*]N[5*]"", ""[4*]CCN"", ""[1*]C([6*])=O""]}, ""parent_ids"": [""GA_g1_0024"", ""GA_g2_0031""], ""parent_smiles"": [""O=C(NCCCO)c1ccccc1"", ""NCCNC(=O)c1ccccc1""]}",evaluated,0.37910128567036666,2.4496243962406776,0.8753303082315446,high_AMES;low_PAMPA_NCATS;high_Skin_Reaction,False,0.7317399491151012,False,103.16900000000001,-1.506599999999999,64.07,3,3,4,0,"{""AMES"": 0.5459190011024475, ""AMES_drugbank_approved_percentile"": 82.42530755711776, ""BBB_Martins"": 0.6088243126869202, ""BBB_Martins_drugbank_approved_percentile"": 40.84358523725835, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.6124106645584106, ""Bioavailability_Ma_drugbank_approved_percentile"": 23.58523725834798, ""CYP1A2_Veith"": 0.013839863240718842, ""CYP1A2_Veith_drugbank_approved_percentile"": 33.53251318101933, ""CYP2C19_Veith"": 0.004318063147366047, ""CYP2C19_Veith_drugbank_approved_percentile"": 7.521968365553604, ""CYP2C9_Substrate_CarbonMangels"": 0.007427670992910862, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 8.717047451669597, ""CYP2C9_Veith"": 0.00040197730413638055, ""CYP2C9_Veith_drugbank_approved_percentile"": 4.288224956063269, ""CYP2D6_Substrate_CarbonMangels"": 0.2883995771408081, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 76.20386643233743, ""CYP2D6_Veith"": 0.01231602393090725, ""CYP2D6_Veith_drugbank_approved_percentile"": 27.592267135325134, ""CYP3A4_Substrate_CarbonMangels"": 0.03927562013268471, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 7.1704745166959585, ""CYP3A4_Veith"": 0.0008411172893829644, ""CYP3A4_Veith_drugbank_approved_percentile"": 17.152899824253076, ""Caco2_Wang"": -5.234516143798828, ""Caco2_Wang_drugbank_approved_percentile"": 34.024604569420035, ""Carcinogens_Lagunin"": 0.46139079332351685, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 91.66959578207383, ""Clearance_Hepatocyte_AZ"": 6.8107452392578125, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 21.968365553602816, ""Clearance_Microsome_AZ"": -45.91223907470703, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 0.351493848857645, ""ClinTox"": 0.006336160935461521, ""ClinTox_drugbank_approved_percentile"": 5.30755711775044, ""DILI"": 0.017732029780745506, ""DILI_drugbank_approved_percentile"": 5.0966608084358525, ""HIA_Hou"": 0.8153378367424011, ""HIA_Hou_drugbank_approved_percentile"": 22.987697715289986, ""Half_Life_Obach"": 8.507098197937012, ""Half_Life_Obach_drugbank_approved_percentile"": 37.22319859402461, ""HydrationFreeEnergy_FreeSolv"": -12.802696228027344, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 48.99824253075572, ""LD50_Zhu"": 1.8082393407821655, ""LD50_Zhu_drugbank_approved_percentile"": 14.270650263620388, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -2.533803939819336, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 5.342706502636204, ""NIH_alert"": 0.0, ""NIH_alert_drugbank_approved_percentile"": 37.188049209138846, ""NR-AR"": 0.021313078701496124, ""NR-AR-LBD"": 0.01187193114310503, ""NR-AR-LBD_drugbank_approved_percentile"": 51.739894551845346, ""NR-AR_drugbank_approved_percentile"": 43.09314586994728, ""NR-AhR"": 0.01659216359257698, ""NR-AhR_drugbank_approved_percentile"": 46.748681898066785, ""NR-Aromatase"": 0.0025966509710997343, ""NR-Aromatase_drugbank_approved_percentile"": 21.47627416520211, ""NR-ER"": 0.040785450488328934, ""NR-ER-LBD"": 0.004380897618830204, ""NR-ER-LBD_drugbank_approved_percentile"": 15.992970123022848, ""NR-ER_drugbank_approved_percentile"": 13.673110720562391, ""NR-PPAR-gamma"": 9.919258445734158e-05, ""NR-PPAR-gamma_drugbank_approved_percentile"": 5.448154657293498, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.3726468086242676, ""PAMPA_NCATS_drugbank_approved_percentile"": 29.068541300527244, ""PPBR_AZ"": -25.139305114746094, ""PPBR_AZ_drugbank_approved_percentile"": 0.9841827768014061, ""Pgp_Broccatelli"": 0.0002142578159691766, ""Pgp_Broccatelli_drugbank_approved_percentile"": 4.534270650263621, ""QED"": 0.37910128567036666, ""QED_drugbank_approved_percentile"": 30.404217926186295, ""SR-ARE"": 0.04223208874464035, ""SR-ARE_drugbank_approved_percentile"": 23.12829525483304, ""SR-ATAD5"": 0.0006025625043548644, ""SR-ATAD5_drugbank_approved_percentile"": 10.193321616871705, ""SR-HSE"": 0.002231538761407137, ""SR-HSE_drugbank_approved_percentile"": 15.641476274165203, ""SR-MMP"": 0.001014155917800963, ""SR-MMP_drugbank_approved_percentile"": 12.970123022847101, ""SR-p53"": 0.0026673688553273678, ""SR-p53_drugbank_approved_percentile"": 12.864674868189807, ""Skin_Reaction"": 0.8862879872322083, ""Skin_Reaction_drugbank_approved_percentile"": 94.02460456942005, ""Solubility_AqSolDB"": 0.5400431752204895, ""Solubility_AqSolDB_drugbank_approved_percentile"": 97.78558875219684, ""VDss_Lombardo"": -2.279371976852417, ""VDss_Lombardo_drugbank_approved_percentile"": 15.008787346221443, ""hERG"": 0.07049263268709183, ""hERG_drugbank_approved_percentile"": 27.803163444639722, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 3.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 78.20738137082601, ""logP"": -1.506599999999999, ""logP_drugbank_approved_percentile"": 11.845342706502636, ""molecular_weight"": 103.16900000000001, ""molecular_weight_drugbank_approved_percentile"": 4.1124780316344465, ""stereo_centers"": 0.0, ""stereo_centers_drugbank_approved_percentile"": 22.601054481546576, ""tpsa"": 64.07, ""tpsa_drugbank_approved_percentile"": 42.24956063268893}"
GA_g4_0095,4,NCCNC(O)c1ccccc1,GA_g2_0031,,NCCNC(=O)c1ccccc1,mutation,"{""child_canonical_smiles"": ""NCCNC(O)c1ccccc1"", ""operation"": ""mutation"", ""operator_detail"": ""bond_4_5_to_SINGLE"", ""parent_ids"": [""GA_g2_0031""], ""parent_smiles"": [""NCCNC(=O)c1ccccc1""]}",evaluated,0.5609504835761941,2.616612053141676,0.9023391932941094,low_PAMPA_NCATS;high_Skin_Reaction,False,0.8013843675113512,True,166.224,0.22579999999999967,58.28,3,3,4,1,"{""AMES"": 0.24081718921661377, ""AMES_drugbank_approved_percentile"": 53.18101933216169, ""BBB_Martins"": 0.6922106742858887, ""BBB_Martins_drugbank_approved_percentile"": 47.521968365553604, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.7438706159591675, ""Bioavailability_Ma_drugbank_approved_percentile"": 39.96485061511424, ""CYP1A2_Veith"": 0.025592327117919922, ""CYP1A2_Veith_drugbank_approved_percentile"": 39.57820738137083, ""CYP2C19_Veith"": 0.005119068082422018, ""CYP2C19_Veith_drugbank_approved_percentile"": 8.717047451669597, ""CYP2C9_Substrate_CarbonMangels"": 0.025892462581396103, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 14.481546572934976, ""CYP2C9_Veith"": 0.0006956212455406785, ""CYP2C9_Veith_drugbank_approved_percentile"": 6.151142355008788, ""CYP2D6_Substrate_CarbonMangels"": 0.3386126458644867, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 79.40246045694201, ""CYP2D6_Veith"": 0.06836609542369843, ""CYP2D6_Veith_drugbank_approved_percentile"": 53.98945518453428, ""CYP3A4_Substrate_CarbonMangels"": 0.05020419508218765, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 8.892794376098418, ""CYP3A4_Veith"": 0.0010165454586967826, ""CYP3A4_Veith_drugbank_approved_percentile"": 18.207381370826013, ""Caco2_Wang"": -5.20953893661499, ""Caco2_Wang_drugbank_approved_percentile"": 35.254833040421794, ""Carcinogens_Lagunin"": 0.31627705693244934, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 79.19156414762742, ""Clearance_Hepatocyte_AZ"": 19.008831024169922, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 36.02811950790861, ""Clearance_Microsome_AZ"": -21.788135528564453, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 7.100175746924429, ""ClinTox"": 0.013745902106165886, ""ClinTox_drugbank_approved_percentile"": 9.138840070298771, ""DILI"": 0.02824418805539608, ""DILI_drugbank_approved_percentile"": 6.291739894551846, ""HIA_Hou"": 0.9554766416549683, ""HIA_Hou_drugbank_approved_percentile"": 31.247803163444644, ""Half_Life_Obach"": 0.728624701499939, ""Half_Life_Obach_drugbank_approved_percentile"": 23.58523725834798, ""HydrationFreeEnergy_FreeSolv"": -13.16285228729248, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 46.95957820738138, ""LD50_Zhu"": 2.0729639530181885, ""LD50_Zhu_drugbank_approved_percentile"": 26.889279437609844, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": -1.0208772420883179, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 17.188049209138843, ""NIH_alert"": 1.0, ""NIH_alert_drugbank_approved_percentile"": 83.09314586994728, ""NR-AR"": 0.022930778563022614, ""NR-AR-LBD"": 0.006408075802028179, ""NR-AR-LBD_drugbank_approved_percentile"": 34.797891036906854, ""NR-AR_drugbank_approved_percentile"": 45.86994727592268, ""NR-AhR"": 0.014537331648170948, ""NR-AhR_drugbank_approved_percentile"": 45.20210896309315, ""NR-Aromatase"": 0.0020278904121369123, ""NR-Aromatase_drugbank_approved_percentile"": 18.804920913884008, ""NR-ER"": 0.038882263004779816, ""NR-ER-LBD"": 0.003578855888918042, ""NR-ER-LBD_drugbank_approved_percentile"": 12.618629173989456, ""NR-ER_drugbank_approved_percentile"": 11.95079086115993, ""NR-PPAR-gamma"": 0.00017894254415296018, ""NR-PPAR-gamma_drugbank_approved_percentile"": 7.029876977152901, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.3976237177848816, ""PAMPA_NCATS_drugbank_approved_percentile"": 30.052724077328648, ""PPBR_AZ"": 16.867652893066406, ""PPBR_AZ_drugbank_approved_percentile"": 7.521968365553604, ""Pgp_Broccatelli"": 0.0012995529687032104, ""Pgp_Broccatelli_drugbank_approved_percentile"": 16.30931458699473, ""QED"": 0.5609504835761941, ""QED_drugbank_approved_percentile"": 55.11423550087874, ""SR-ARE"": 0.018545929342508316, ""SR-ARE_drugbank_approved_percentile"": 8.892794376098418, ""SR-ATAD5"": 0.0005052720662206411, ""SR-ATAD5_drugbank_approved_percentile"": 8.927943760984183, ""SR-HSE"": 0.0020558740943670273, ""SR-HSE_drugbank_approved_percentile"": 14.938488576449913, ""SR-MMP"": 0.0015596789307892323, ""SR-MMP_drugbank_approved_percentile"": 16.344463971880494, ""SR-p53"": 0.0013988561695441604, ""SR-p53_drugbank_approved_percentile"": 7.029876977152901, ""Skin_Reaction"": 0.7909335494041443, ""Skin_Reaction_drugbank_approved_percentile"": 84.18277680140598, ""Solubility_AqSolDB"": -0.5896042585372925, ""Solubility_AqSolDB_drugbank_approved_percentile"": 88.57644991212655, ""VDss_Lombardo"": -1.0753400325775146, ""VDss_Lombardo_drugbank_approved_percentile"": 24.956063268892798, ""hERG"": 0.1290959119796753, ""hERG_drugbank_approved_percentile"": 34.90333919156415, ""hydrogen_bond_acceptors"": 3.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 32.653778558875224, ""hydrogen_bond_donors"": 3.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 78.20738137082601, ""logP"": 0.22579999999999967, ""logP_drugbank_approved_percentile"": 24.850615114235502, ""molecular_weight"": 166.224, ""molecular_weight_drugbank_approved_percentile"": 12.231985940246046, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 58.28, ""tpsa_drugbank_approved_percentile"": 36.889279437609844}"
GA_g4_0096,4,CC(C)Oc1ccc(C(C)C=O)cc1,GA_g1_0019,,CC(C)Oc1ccc(C(C)C(=O)O)cc1,mutation,"{""child_canonical_smiles"": ""CC(C)Oc1ccc(C(C)C=O)cc1"", ""operation"": ""mutation"", ""operator_detail"": ""remove_terminal_8_at_12"", ""parent_ids"": [""GA_g1_0019""], ""parent_smiles"": [""CC(C)Oc1ccc(C(C)C(=O)O)cc1""]}",evaluated,0.6855410314263123,2.563412806409069,0.8788198993920728,high_CYP1A2_Veith;high_CYP2C19_Veith;high_Skin_Reaction,False,0.8234260790716479,True,192.25799999999998,2.776200000000001,26.3,0,2,4,1,"{""AMES"": 0.08224262297153473, ""AMES_drugbank_approved_percentile"": 23.304042179261867, ""BBB_Martins"": 0.9497863054275513, ""BBB_Martins_drugbank_approved_percentile"": 78.13708260105449, ""BRENK_alert"": 1.0, ""BRENK_alert_drugbank_approved_percentile"": 66.52021089630932, ""Bioavailability_Ma"": 0.8885754346847534, ""Bioavailability_Ma_drugbank_approved_percentile"": 74.79789103690686, ""CYP1A2_Veith"": 0.5960708260536194, ""CYP1A2_Veith_drugbank_approved_percentile"": 83.69068541300528, ""CYP2C19_Veith"": 0.523724377155304, ""CYP2C19_Veith_drugbank_approved_percentile"": 86.18629173989456, ""CYP2C9_Substrate_CarbonMangels"": 0.24885888397693634, ""CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile"": 79.54305799648508, ""CYP2C9_Veith"": 0.1517823040485382, ""CYP2C9_Veith_drugbank_approved_percentile"": 71.59929701230229, ""CYP2D6_Substrate_CarbonMangels"": 0.25677475333213806, ""CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile"": 73.84885764499121, ""CYP2D6_Veith"": 0.04904286190867424, ""CYP2D6_Veith_drugbank_approved_percentile"": 48.85764499121266, ""CYP3A4_Substrate_CarbonMangels"": 0.5529101490974426, ""CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile"": 61.72231985940247, ""CYP3A4_Veith"": 0.029115382581949234, ""CYP3A4_Veith_drugbank_approved_percentile"": 43.971880492091394, ""Caco2_Wang"": -4.128385066986084, ""Caco2_Wang_drugbank_approved_percentile"": 96.48506151142355, ""Carcinogens_Lagunin"": 0.12537528574466705, ""Carcinogens_Lagunin_drugbank_approved_percentile"": 38.55887521968366, ""Clearance_Hepatocyte_AZ"": 109.62984466552734, ""Clearance_Hepatocyte_AZ_drugbank_approved_percentile"": 90.96660808435853, ""Clearance_Microsome_AZ"": 61.558982849121094, ""Clearance_Microsome_AZ_drugbank_approved_percentile"": 75.7469244288225, ""ClinTox"": 0.02417626604437828, ""ClinTox_drugbank_approved_percentile"": 15.395430579964852, ""DILI"": 0.3425438404083252, ""DILI_drugbank_approved_percentile"": 46.25659050966608, ""HIA_Hou"": 0.9999560117721558, ""HIA_Hou_drugbank_approved_percentile"": 81.05448154657294, ""Half_Life_Obach"": 18.216501235961914, ""Half_Life_Obach_drugbank_approved_percentile"": 55.32513181019333, ""HydrationFreeEnergy_FreeSolv"": -4.516359329223633, ""HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile"": 94.44639718804922, ""LD50_Zhu"": 1.9065746068954468, ""LD50_Zhu_drugbank_approved_percentile"": 19.261862917398947, ""Lipinski"": 4.0, ""Lipinski_drugbank_approved_percentile"": 63.44463971880493, ""Lipophilicity_AstraZeneca"": 2.528567314147949, ""Lipophilicity_AstraZeneca_drugbank_approved_percentile"": 71.66959578207381, ""NIH_alert"": 1.0, ""NIH_alert_drugbank_approved_percentile"": 83.09314586994728, ""NR-AR"": 0.009696261025965214, ""NR-AR-LBD"": 0.002264382317662239, ""NR-AR-LBD_drugbank_approved_percentile"": 13.286467486818982, ""NR-AR_drugbank_approved_percentile"": 17.363796133567664, ""NR-AhR"": 0.01509932242333889, ""NR-AhR_drugbank_approved_percentile"": 45.72934973637962, ""NR-Aromatase"": 0.022070560604333878, ""NR-Aromatase_drugbank_approved_percentile"": 51.70474516695958, ""NR-ER"": 0.1015792265534401, ""NR-ER-LBD"": 0.01938723586499691, ""NR-ER-LBD_drugbank_approved_percentile"": 53.743409490333924, ""NR-ER_drugbank_approved_percentile"": 57.60984182776802, ""NR-PPAR-gamma"": 0.017383938655257225, ""NR-PPAR-gamma_drugbank_approved_percentile"": 66.01054481546574, ""PAINS_alert"": 0.0, ""PAINS_alert_drugbank_approved_percentile"": 47.59226713532514, ""PAMPA_NCATS"": 0.9796364903450012, ""PAMPA_NCATS_drugbank_approved_percentile"": 92.51318101933217, ""PPBR_AZ"": 70.3786849975586, ""PPBR_AZ_drugbank_approved_percentile"": 46.326889279437616, ""Pgp_Broccatelli"": 0.04621804505586624, ""Pgp_Broccatelli_drugbank_approved_percentile"": 45.061511423550094, ""QED"": 0.6855410314263123, ""QED_drugbank_approved_percentile"": 72.68892794376099, ""SR-ARE"": 0.05273501202464104, ""SR-ARE_drugbank_approved_percentile"": 28.681898066783834, ""SR-ATAD5"": 0.0049194470047950745, ""SR-ATAD5_drugbank_approved_percentile"": 38.13708260105449, ""SR-HSE"": 0.020544717088341713, ""SR-HSE_drugbank_approved_percentile"": 55.67662565905097, ""SR-MMP"": 0.0760546624660492, ""SR-MMP_drugbank_approved_percentile"": 60.35149384885765, ""SR-p53"": 0.008430344983935356, ""SR-p53_drugbank_approved_percentile"": 27.029876977152902, ""Skin_Reaction"": 0.6356549859046936, ""Skin_Reaction_drugbank_approved_percentile"": 65.65905096660809, ""Solubility_AqSolDB"": -2.7047905921936035, ""Solubility_AqSolDB_drugbank_approved_percentile"": 57.469244288224964, ""VDss_Lombardo"": 2.341154098510742, ""VDss_Lombardo_drugbank_approved_percentile"": 58.066783831282955, ""hERG"": 0.18391874432563782, ""hERG_drugbank_approved_percentile"": 40.73813708260106, ""hydrogen_bond_acceptors"": 2.0, ""hydrogen_bond_acceptors_drugbank_approved_percentile"": 17.10017574692443, ""hydrogen_bond_donors"": 0.0, ""hydrogen_bond_donors_drugbank_approved_percentile"": 11.63444639718805, ""logP"": 2.776200000000001, ""logP_drugbank_approved_percentile"": 57.9261862917399, ""molecular_weight"": 192.25799999999998, ""molecular_weight_drugbank_approved_percentile"": 16.485061511423552, ""stereo_centers"": 1.0, ""stereo_centers_drugbank_approved_percentile"": 55.32513181019333, ""tpsa"": 26.3, ""tpsa_drugbank_approved_percentile"": 12.970123022847101}"