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_c46aab0487d992b1,4253,TOX26273,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,O=C(NC1CCCCC1)NS(=O)(=O)c1ccccc1,0,-1.854243564090135,0.1353754234250101,0.17688264857850053,0.1476624857468643,0,0,1.0,M_f0aee7a83e19d05e,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1,0,4,True,,True,"[0.7,1]",296.39200000000005,2.31562,75.27,2.0,3.0,3.0,2.0,20.0,true_negative
M_bd8014e536457362,5010,TOX1060,O=NN1CCCCC1,C1CCNCC1,0,-5.384848290649064,0.004564604778897212,0.043491173551631436,0.1476624857468643,0,0,1.0,M_a25310c7027dba6a,O=NN1CCCCCCC1,0,3,True,,True,"[0.7,1]",114.14800000000001,1.1537,32.67,0.0,2.0,1.0,1.0,8.0,true_negative
M_28ed7f4abc3f3609,5776,TOX359,O=C1CCCCC1,O=C1CCCCC1,0,-2.007868268914272,0.1183792763257975,0.16725720189931564,0.1476624857468643,0,0,1.0,M_208c48ab7148e1f9,O=C1CCCCCCCCCCC1,0,2,True,,True,"[0.7,1]",98.14500000000001,1.5196,17.07,0.0,1.0,0.0,1.0,7.0,true_negative
M_daa04a326d407f10,6268,TOX1165,C1CCNCC1,C1CCNCC1,0,-4.486401257316159,0.011135696608576004,0.06323920935742286,0.1476624857468643,0,0,1.0,M_d15476494a0d85af,C1CCCNCCC1,0,2,True,,True,"[0.7,1]",85.15,0.7599,12.03,1.0,1.0,0.0,1.0,6.0,true_negative
M_21454a3efb52eb34,6846,TOX7185,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O1,O1[SiH2]O[SiH2]O[SiH2]1,0,-4.497440117364377,0.011014793752645918,0.06295214833671625,0.1476624857468643,0,0,1.0,M_f85beaa7d4cd4cbd,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,0,1,True,,True,"[0.7,1]",222.46499999999995,2.1552,27.69,0.0,3.0,0.0,1.0,12.0,true_negative
M_55a550b608c5667a,7531,TOX7205,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,O1[SiH2]O[SiH2]O[SiH2]O[SiH2]1,0,-4.497440117364377,0.011014793752645918,0.06295214833671625,0.1476624857468643,0,0,1.0,M_f85beaa7d4cd4cbd,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,0,1,True,,True,"[0.7,1]",296.62,2.8736000000000015,36.92,0.0,4.0,0.0,1.0,16.0,true_negative
