compound_id,source_rows,mol_ids,identity,scaffold_group,y,decision_score,p_raw,p_calibrated,p_prevalence,predicted_at_0_5,predicted_at_development_threshold,max_training_tanimoto,nearest_training_compound_id,nearest_training_identity,nearest_training_label,training_neighbors_at_least_0_5,within_all_training_descriptor_bounds,outside_descriptors,supported_by_screen,similarity_band,molecular_weight,cLogP,TPSA,HBD,HBA,rotatable_bonds,ring_count,heavy_atoms,error_category
M_7ece1aa76d1d08e6,4168,TOX25743,CN1N=C(N)c2cn(C3OC(CO)C(O)C3O)c3ncnc1c23,C1=NNc2ncnc3c2c1cn3C1CCCO1,1,-7.9198201645438635,0.0003633356242366883,0.014688818463098927,0.1476624857468643,0,0,0.4166666666666667,M_0af8c75e0255c790,Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,0,0,True,,True,"[0.3,0.5)",320.3090000000001,-1.8870999999999987,142.25,4.0,9.0,2.0,4.0,23.0,false_negative
M_0798ddc19f890f85,7685,TOX3586,CC(C)=CCOc1ccc(C=CC(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1,O=C(C=Cc1ccccc1)c1ccccc1,1,-6.686592771321026,0.0012459717642944843,0.025004625975929205,0.1476624857468643,0,0,0.36,M_8ed7bbd0b2b70e68,COc1ccc(C=CC(=O)O)cc1,0,0,True,,True,"[0.3,0.5)",450.53100000000023,5.736100000000006,82.06,1.0,5.0,12.0,2.0,33.0,false_negative
M_27c66814660a96a3,7280,TOX784,CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,O=C1CCCC(CCC2CC=CC3=CCCCC32)O1,1,-6.4639098818797756,0.0015562637571210197,0.0275072436136399,0.1476624857468643,0,0,0.23880597014925373,M_98c90c7e65fad889,CCCCC1CCC(=O)O1,0,0,True,,False,"[0,0.3)",404.54700000000025,4.195500000000004,72.83,1.0,5.0,6.0,3.0,29.0,false_negative
M_b48393aee1b705ac,4432,TOX25892,COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O,O=c1cc(-c2ccccc2)oc2cc(OC3CCCC(COC4CCCCO4)O3)ccc12,0,6.3508148658046295,0.9982577164983043,0.8881327717015824,0.1476624857468643,1,1,0.36231884057971014,M_0dd55e4f408730d4,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,1,0,False,TPSA;HBD;HBA,False,"[0.3,0.5)",608.5490000000002,-1.0897,238.19999999999996,8.0,15.0,7.0,5.0,43.0,false_positive
M_cab9f58582ab17ec,852,TOX21743,Cc1ccccc1N=Nc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1,c1ccc(N=Nc2ccc(N=Nc3cccc4ccccc34)cc2)cc1,0,4.501930807698685,0.9890340181719145,0.7787644972376068,0.1476624857468643,1,1,0.3225806451612903,M_90490e490f658b23,O=S(=O)(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1,0,0,False,cLogP,False,"[0.3,0.5)",380.45100000000014,7.993040000000006,69.67,1.0,5.0,4.0,4.0,29.0,false_positive
M_54a66eec8de96f43,5525,TOX26406,O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1,O=C(Nc1ccccc1)c1ccccc1,0,3.549028407523191,0.9720510422755709,0.6983172091090578,0.1476624857468643,1,1,0.47058823529411764,M_10fa9f467d7eaad8,O=C(O)c1ccc(O)cc1O,0,0,True,,True,"[0.3,0.5)",257.245,2.3427,86.63000000000001,3.0,3.0,3.0,2.0,19.0,false_positive
M_fa49d5f8a060be24,1043,TOX28771,COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21,O=C1CC2OCC(CSc3nnn[nH]3)=CN12,0,-11.635134191773556,8.849558020564116e-06,0.0028996983187183725,0.1476624857468643,0,0,0.41836734693877553,M_f72d6d635f46888a,COC1(NC(O)=c2sc(=C(C(N)=O)C(=O)O)s2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,0,0,True,,True,"[0.3,0.5)",496.4740000000003,-1.290599999999999,169.0,3.0,11.0,11.0,3.0,32.0,true_negative
M_a218ac24cd7eda00,3610,TOX26579,Cc1cn(C2CC(F)C(CO)O2)c(=O)[nH]c1=O,O=c1ccn(C2CCCO2)c(=O)[nH]1,0,-10.608712399937641,2.469926431709309e-05,0.00454704738724444,0.1476624857468643,0,0,0.3389830508474576,M_97df6318d37dbefe,Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1,0,0,True,,True,"[0.3,0.5)",244.22199999999998,-0.53708,84.32,2.0,4.0,2.0,2.0,17.0,true_negative
M_ccc5385b0e817125,5834,TOX1223,Cn1cc(C(=O)C2CCc3[nH]cnc3C2)c2ccccc21,O=C(c1c[nH]c2ccccc12)C1CCc2[nH]cnc2C1,0,-10.580767567936185,2.5399197791342693e-05,0.00460303027026084,0.1476624857468643,0,0,0.2876712328767123,M_000870d55d2ef975,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,0,0,True,,True,"[0,0.3)",279.343,2.8892000000000015,50.68,1.0,2.0,2.0,4.0,21.0,true_negative
M_65534d407976f4dc,6944,TOX27775,CC(=O)C1(O)C=C2C(=O)c3c(c(O)c4ccccc4c3O)C(=O)C2C(OC2CC(N)C(O)C(C)O2)C1,O=C1C2=CCCC(OC3CCCCO3)C2C(=O)c2cc3ccccc3cc21,1,8.997862130582165,0.999876341372992,0.9621758582975455,0.1476624857468643,1,1,0.2542372881355932,M_07cbbcd1a6af6a8d,CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC,1,0,True,,True,"[0,0.3)",497.5000000000003,1.1046999999999998,176.60999999999999,5.0,10.0,3.0,5.0,36.0,true_positive
M_2be31c9980d057fb,2615,TOX26497,CCCCC(=O)OCC(=O)C1(O)C=C2C(=O)c3c(c(O)c4c(OC)cccc4c3O)C(=O)C2C(OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1,O=C1C2=CCCC(OC3CCCCO3)C2C(=O)c2cc3ccccc3cc21,1,8.71310756531672,0.9998356105036711,0.9573436225145308,0.1476624857468643,1,1,0.24822695035460993,M_07cbbcd1a6af6a8d,CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC,1,0,False,TPSA,False,"[0,0.3)",723.6500000000004,2.5466000000000006,215.21999999999997,5.0,13.0,10.0,5.0,51.0,true_positive
M_d079205caaca0f60,1837,TOX2742,CC(=O)C1(O)C=C2C(=O)c3c(c(O)c4c(O)cccc4c3O)C(=O)C2C(OC2CC(N)C(O)C(C)O2)C1,O=C1C2=CCCC(OC3CCCCO3)C2C(=O)c2cc3ccccc3cc21,1,8.538013118039203,0.9998041592987505,0.9540850135930823,0.1476624857468643,1,1,0.2727272727272727,M_07cbbcd1a6af6a8d,CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC,1,0,True,,True,"[0,0.3)",513.4990000000003,0.8103,196.83999999999997,6.0,11.0,3.0,5.0,37.0,true_positive
