polarity,compound_id,canonical_isomeric_smiles,split,n_spectra,n_frozen_queries,n_raw_smiles_variants,first_msnlib_csv_data_row
neg,NEG-C000003,Brc1cc2ncnc(NCCN3CCOCC3)c2s1,train,5,0,1,27311
neg,NEG-C000004,Brc1ccc(-c2nnc(Nc3ccccc3)s2)cc1,train,5,0,1,55078
neg,NEG-C000005,Brc1ccc(C2C=C(c3cccs3)Nc3nncn32)cc1,train,4,0,1,82040
neg,NEG-C000008,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,train,4,0,1,455882
neg,NEG-C000010,Brc1ccc(OCc2nnc3sc(C4COc5ccccc5O4)nn23)cc1,train,5,0,1,198624
neg,NEG-C000011,Brc1ccc2[nH]c3ccc(Br)cc3c2c1,train,4,0,1,34360
neg,NEG-C000012,Brc1ccc2c(c1)[nH]c1cc(Br)ccc12,train,4,0,1,34369
neg,NEG-C000014,Brc1cnccc1OC1CCN(CC2CCCCO2)C1,train,4,0,1,459893
neg,NEG-C000015,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,train,13,0,1,352936
neg,NEG-C000016,C#CCCOc1ccc(C(=O)Nc2c(C(N)=O)n[nH]c2C(C)C)cc1,train,5,0,1,218952
neg,NEG-C000017,C#CCN(Cc1cc2c(=O)nc(C)[nH]c2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1,train,5,0,1,383554
neg,NEG-C000018,C#CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C,train,5,0,1,243080
neg,NEG-C000019,C#CCNC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1,train,8,0,1,274929
neg,NEG-C000021,C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccsc2)cc1,train,5,0,1,392557
neg,NEG-C000022,C#CCOCC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C,train,1,0,1,395378
neg,NEG-C000023,C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC,train,5,0,1,384844
neg,NEG-C000024,C#CCOc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,train,8,0,1,481697
neg,NEG-C000026,C#CCOc1ccccc1/C=N/NC(=O)C(O)c1ccccc1,train,5,0,1,204112
neg,NEG-C000028,C#Cc1c[nH]c(=O)[nH]c1=O,train,4,0,1,429488
neg,NEG-C000029,C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)N4C[C@H]5CCN(C)[C@H]5C4)cc23)c1,train,3,0,1,377520
neg,NEG-C000031,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCO)cc23)c1,train,13,0,1,311296
neg,NEG-C000032,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,train,29,0,1,336284
neg,NEG-C000034,C#Cc1cnc2[nH]c(=O)n(C(CC)CC)c2n1,train,5,0,1,26923
neg,NEG-C000035,C(=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1)\c1c[nH]c2ccccc12,train,5,0,1,320808
neg,NEG-C000037,C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,train,5,0,1,262623
neg,NEG-C000039,C/C(=C/C(=O)O)C(=O)O,train,3,0,1,427664
neg,NEG-C000040,C/C(=C/CO)CC[C@@H]1[C@@]2(C)CCC[C@](C)(C(=O)O)C2CC[C@@]1(C)O,train,4,0,1,302187
neg,NEG-C000041,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1,train,8,0,1,456619
neg,NEG-C000043,C/C(=C\C(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1,train,8,0,1,304546
neg,NEG-C000044,C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O,train,16,0,1,496542
neg,NEG-C000045,C/C(=C\C=C\[C@@]1(C)OC(=O)[C@]23CC=C(C(=O)O)CC[C@]2(O)[C@H]1CC3)C(=O)O,train,8,0,1,294159
neg,NEG-C000047,C/C(=C\CCC(C(=O)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O,train,8,0,1,407174
neg,NEG-C000048,C/C(=C\CCC(C)C1CC(O)C2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35CC(O)C12C)C(=O)O,train,4,0,1,415607
neg,NEG-C000050,C/C(=C\CCC(C)CCO)C(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C(=O)O)[C@H]3CC[C@](C)(O)[C@@H]23)C(O)[C@@H](O)C1O,train,5,0,1,389752
neg,NEG-C000054,C/C(=C\CO)CC/C=C(\C)C(=O)O[C@H]1[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@@H](O)[C@@H]1O,train,8,0,1,551810
neg,NEG-C000055,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C,train,8,0,1,548088
neg,NEG-C000057,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C,train,6,0,1,359516
neg,NEG-C000058,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)[C@@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)OC(=O)CC(C)C,train,5,0,1,400905
neg,NEG-C000059,C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C,train,4,0,1,360369
neg,NEG-C000062,C/C(=N\N1CCN(C)CC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O,train,4,0,1,213018
neg,NEG-C000063,C/C(=N\NC(=O)C(C)Nc1cccc(Cl)c1)c1ccccc1,train,5,0,1,170140
neg,NEG-C000064,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1,train,8,0,1,494548
neg,NEG-C000066,C/C(=N\NC(=O)C(c1ccccc1)c1ccccc1)c1ccccn1,train,5,0,1,306900
neg,NEG-C000068,C/C(=N\NC(=O)C1CC12CCC2)c1ccc(Br)cc1,train,5,0,1,94795
neg,NEG-C000072,C/C(=N\NC(=O)CCC(=O)Nc1ccccc1Cl)c1ccco1,train,5,0,1,125705
neg,NEG-C000073,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cccnc1)c1cccnc1,train,5,0,1,534989
neg,NEG-C000074,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,train,5,0,1,513139
neg,NEG-C000075,C/C(=N\NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccco1,train,8,0,1,124499
neg,NEG-C000076,C/C(=N\NC(=O)CNc1cccc(Cl)c1C)c1cccs1,train,10,0,2,92173
neg,NEG-C000077,C/C(=N\NC(=O)COc1ccccc1Cl)c1ccc(NC(=O)c2cccc(F)c2)cc1,train,5,0,1,348337
neg,NEG-C000078,C/C(=N\NC(=O)Cc1cccs1)c1ccc(-n2ccnc2)cc1,train,8,0,1,165445
neg,NEG-C000081,C/C(=N\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C(=O)O)s1,train,5,0,1,202198
neg,NEG-C000083,C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)C2CCC2)c1,train,8,0,1,257902
neg,NEG-C000084,C/C(=N\NC(=O)c1c(Cl)c(C)nn1C)c1ccc2c(c1)Nc1ccccc1S2,train,8,0,1,277264
neg,NEG-C000085,C/C(=N\NC(=O)c1cc(-c2ccc(C)o2)[nH]n1)c1ccc(Br)cc1,train,5,0,1,160983
neg,NEG-C000086,C/C(=N\NC(=O)c1cc(-c2cccn2C)n[nH]1)c1ccncc1,train,16,0,1,128888
neg,NEG-C000087,C/C(=N\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccco1,train,5,0,1,264160
neg,NEG-C000088,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,train,8,0,1,504112
neg,NEG-C000089,C/C(=N\NC(=O)c1ccc(C)nc1)c1ccc(Br)cc1,train,5,0,1,86537
neg,NEG-C000090,C/C(=N\NC(=O)c1cccc(C)c1)c1c(O)cc(C)oc1=O,train,13,0,1,127533
neg,NEG-C000092,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O,train,5,0,1,251345
neg,NEG-C000095,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1,train,5,0,1,474933
neg,NEG-C000096,C/C(=N\NC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1,train,1,0,1,56006
neg,NEG-C000097,C/C(=N\NC(=O)c1ccoc1C)c1ccccc1OCC(N)=O,train,5,0,1,131262
neg,NEG-C000098,C/C(=N\NC(=O)c1sc2ccccc2c1Cl)c1ccco1,train,5,0,1,82268
neg,NEG-C000099,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,train,8,0,1,507082
neg,NEG-C000102,C/C(=N\NS(=O)(=O)c1ccccc1)c1c(O)cc(C)oc1=O,train,8,0,1,61801
neg,NEG-C000103,C/C(=N\Nc1nc(-c2ccc(F)cc2)cs1)c1nonc1C,train,16,0,1,57953
neg,NEG-C000104,C/C(CC(=O)NCc1ccco1)=N\NC(=O)COc1ccc(C)cc1Br,train,3,0,1,215893
neg,NEG-C000109,C/C(O)=C(\C#N)C(=O)Nc1ccc(-c2ccccc2)cc1,train,8,0,1,159577
neg,NEG-C000111,C/C1=C/C2C(C/C=C(/CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,train,5,0,1,540860
neg,NEG-C000112,C/C1=C\CCC(C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3OC1=O)[C@@H](O)[C@H](O)[C@H]2O,train,5,0,1,544161
neg,NEG-C000114,C/C1=C\[C@H]2OC(=O)[C@@H](C)[C@@H]2CCC(C(=O)O)=CCC1,train,5,0,1,107413
neg,NEG-C000115,C/C=C(/C)C(=O)OC1C(OC(C)=O)C23C(O)OC4(CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(OC8OC(CO)C(O)C(O)C8OC8OC(C)C(O)C(O)C8OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2OC(C)=O)C3CC1(C)C,train,4,0,1,428477
neg,NEG-C000116,C/C=C(/C)C(=O)OC1CC(C)(C)CC2C3=CCC4C5(C)CCC(O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CCC4(C)C3(C)C(O)C(O)C12CO,train,2,0,1,426535
neg,NEG-C000117,C/C=C(/C)C(=O)O[C@H]1C(C)=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]12O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,train,17,0,1,381889
neg,NEG-C000118,C/C=C(/C)C(=O)O[C@H]1C=C(C)C[C@H](OC(=O)c2ccc(O)cc2)C2[C@](O)(C(C)C)CC[C@@]21C,train,8,0,1,396083
neg,NEG-C000122,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,train,8,0,1,532566
neg,NEG-C000125,C/C=C(/C)c1cc(O)c(C)c2c1Oc1cc(O)c(Cl)c(C)c1C(=O)O2,train,8,0,1,243064
neg,NEG-C000129,C/C=C(\C)C(=O)OC1C=C(C)CC(OC(=O)c2ccc(O)cc2)C2C1(C)CCC2(O)C(C)C,train,8,0,1,396066
neg,NEG-C000130,C/C=C(\C)C(=O)OC1[C@H](OC(C)=O)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CCC3(C)[C@]1(C)C[C@H]2O,train,3,0,1,426119
neg,NEG-C000132,C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2CC1(C)C,train,8,0,1,426123
neg,NEG-C000133,C/C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,train,6,0,1,426139
neg,NEG-C000136,C/C=C(\C)C1C=CC2CC(C)CC(C)C2C1/C(O)=C1/C(=O)NC(CC(C)(O)C(=O)O)C1=O,train,8,0,1,382257
neg,NEG-C000138,C/C=C(\NC(=O)c1cccc(NC=O)c1O)C(=O)OC(C)C(OC(=O)C(C)CC)C(CC)C(=O)O,train,5,0,1,371334
neg,NEG-C000139,C/C=C/C(O)C1OC(=O)CC1Nc1ccc(C(=O)O)cc1,train,5,0,1,97928
neg,NEG-C000142,C/C=C/C1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)cc(OC)cc1O)C2,train,5,0,1,338753
neg,NEG-C000143,C/C=C/C1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(O)cc1OC)C(O)C2,train,5,0,1,338758
neg,NEG-C000144,C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(O)cc(OC)c(O)c1C)C2,train,5,0,1,338823
neg,NEG-C000146,C/C=C/C1OC2=C(C(=O)OC2(C)O)C(O)C1O,train,5,0,1,16134
neg,NEG-C000147,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,train,4,0,1,452909
neg,NEG-C000149,C/C=C/C=C/C(O)=C1/C(=O)[C@]2(C)C(=O)[C@@](C)(O)[C@H]1[C@H]([C@@]1(C)OC(=O)C(C)=C1O)[C@H]2C(=O)CC/C=C/C,train,8,0,1,399995
neg,NEG-C000150,C/C=C/C=C/C(O)=C1C(=O)[C@]2(C)C3C(C(=O)CC/C=C/C)=C(O)C4(C)C1[C@]1(C)O[C@@]4(O)[C@@]3(C)O[C@@]12O,train,5,0,1,399990
neg,NEG-C000151,C/C=C/C=C/C(O)=C1\C(O)=C(C)C(=O)[C@@]2(C)OC(=O)[C@@](C)(NC(=O)/C=C/C(=O)O)[C@@H]12,train,5,0,1,316732
neg,NEG-C000155,C/C=C/C=C/C=C/C(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12,train,5,0,1,548073
neg,NEG-C000157,C/C=C/C=C/C=C/C(=O)O[C@@H]1[C@@H](OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)[C@@]2(C)CCCC(C)(C)[C@H]12,train,5,0,1,553603
neg,NEG-C000160,C/C=C/C=C/[C@@H]1O[C@](O)([C@H](CC)C(=O)NC/C=C/C=C(\C)[C@@H](OC)[C@@H](C)C2OC(/C=C/C=C/C=C(\C)C(=O)c3c(O)[nH]ccc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C,train,6,0,1,421751
neg,NEG-C000161,C/C=C/CCC1Cc2cc(O)c(CCCC)c(O)c2C(=O)O1,train,6,0,1,232601
neg,NEG-C000164,C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@H]2[C@]1(C)/C(O)=C1\C(=O)[C@@H](CO)N(C)C1=O,train,8,0,1,346052
neg,NEG-C000165,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,train,8,0,1,505467
neg,NEG-C000167,C/C=C1/CC2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1,train,5,0,1,93683
neg,NEG-C000168,C/C=C1/CN2[C@H]3Cc4c([nH]c5ccccc45)[C@]2(O)C[C@@H]1[C@@]3(CO)C(=O)OC,train,5,0,1,317829
neg,NEG-C000169,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O,train,8,0,1,193913
neg,NEG-C000170,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1,train,13,0,1,381289
neg,NEG-C000172,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,train,12,0,1,409630
neg,NEG-C000173,C/C=C1\C(CC(=O)OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](OC(=O)CC3C(C(=O)OC)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)/C3=C/C)[C@@H](O)[C@@H]2O)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,1,0,1,423559
neg,NEG-C000174,C/C=C1\[C@H](OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)cc1,train,8,0,1,409656
neg,NEG-C000175,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CC(=O)OCCc1ccc(O)cc1,train,8,0,1,370566
neg,NEG-C000176,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O,train,5,0,1,193826
neg,NEG-C000178,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OCCc3ccc(O)c(c3)Oc3ccc(cc3)CCOC(=O)C[C@H]21,train,4,0,1,410714
neg,NEG-C000179,C/C=C\NC(=O)C1NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(=O)C(C)CC)Cc2ccc(O)c(c2)-c2cccc3c2NC(=O)C3(O)C1O,train,6,0,1,412695
neg,NEG-C000180,C1=Nn2c(nnc2-c2ccncc2)SC(c2ccccc2)=C1,train,4,0,1,116710
neg,NEG-C000182,C1Cc2[nH]nc(-c3nn[nH]n3)c2C1,train,5,0,1,433985
neg,NEG-C000183,C=C(/C=C/C(CCC(=O)O)C(C)C)CCC(C)=O,train,5,0,1,114112
neg,NEG-C000184,C=C(C(=O)O)C(CCCCC(C)O)C(=O)OC,train,5,0,1,32888
neg,NEG-C000186,C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O,train,5,0,1,508315
neg,NEG-C000187,C=C(C(=O)O)C1CC(OC(=O)CC(C)CC)C2(C)CCCC(=C)C2C1,train,5,0,1,326950
neg,NEG-C000188,C=C(C(=O)O)C1CC2=C(C)CCCC2(C)C[C@@H]1O,train,4,0,1,111656
neg,NEG-C000189,C=C(C(=O)O)C1CCC(C)C2CCC(=O)OC2(C)C1,train,5,0,1,111710
neg,NEG-C000191,C=C(C(=O)O)[C@@H]1CC=C(CCC(C)=O)[C@@H](C)CC1,train,5,0,1,111651
neg,NEG-C000195,C=C(C(=O)O)[C@H]1C[C@]2(C)[C@@H](O)CC[C@]23O[C@H]1C[C@@H]3C,train,8,0,1,111757
neg,NEG-C000196,C=C(C(=O)OC)[C@]12O[C@@](C)(CC[C@@]3(O)/C(=C\C)C(=O)O[C@]3(C)C[C@@H]1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,train,5,0,1,553573
neg,NEG-C000197,C=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1,train,4,0,1,247242
neg,NEG-C000198,C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)CC(O)/C(C)=C/[C@H]2OC(=O)C(=C)[C@H]12,train,5,0,1,266389
neg,NEG-C000199,C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1OC)CC2=O,train,8,0,1,387609
neg,NEG-C000200,C=C(C)C(O)CCC(C)(O)C1(O)CCC2(C)C1C(OC(C)=O)CC1C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC12C,train,5,0,1,415592
neg,NEG-C000201,C=C(C)C(O)CCC(C)(O)C1CCC2(C)C1C(OC1OC(COC(C)=O)C(O)C1O)CC1C(C)(CCC(=O)O)C(C(=C)C)CCC12C,train,6,0,1,555690
neg,NEG-C000202,C=C(C)C(O)Cc1c(O)cc(O)c2c(=O)c(CC=C(C)C)c(-c3ccc(O)cc3O)oc12,train,5,0,1,377927
neg,NEG-C000204,C=C(C)C1CCC2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,train,8,0,1,423793
neg,NEG-C000206,C=C(C)C1Cc2c(ccc3c2OCC(c2ccc(O)cc2O)C3)O1,train,8,0,1,283890
neg,NEG-C000207,C=C(C)COCCNC(=O)CCc1c[nH]c2ccccc12,train,1,0,1,186489
neg,NEG-C000211,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12,train,5,0,1,407182
neg,NEG-C000212,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@@H]5C(=O)O)C12,train,5,0,1,498247
neg,NEG-C000213,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CCC4[C@@]5(C)CCC(=O)C(C)(C)C5C(O)C[C@]43C)C12,train,3,0,1,407353
neg,NEG-C000214,C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)[C@@H](CC(=O)O)OC(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,train,8,0,1,423937
neg,NEG-C000215,C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1,train,5,0,1,351720
neg,NEG-C000216,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,train,8,0,1,487167
neg,NEG-C000218,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O,train,8,0,1,387567
neg,NEG-C000220,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O,train,5,0,1,394971
neg,NEG-C000222,C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2C(O)Oc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,train,5,0,1,351715
neg,NEG-C000223,C=C(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4[C@@H]5OC(C)(C)[C@H]6C[C@@H]7C(=C)Cc8c(Cl)cc9[nH]c(c5c9c8[C@@]76O)[C@@]43C)[C@]23O[C@@H]3[C@H]1O,train,3,0,1,417250
neg,NEG-C000224,C=C(CC(=O)O)C(=O)O,train,3,0,1,427661
neg,NEG-C000225,C=C(CC(=O)OCCCCCCCC)C(=O)O,train,5,0,1,53259
neg,NEG-C000226,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,train,5,0,1,507010
neg,NEG-C000228,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]1CC3)C(C)C,train,6,0,1,498860
neg,NEG-C000230,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C)C(C)C,train,2,0,1,409935
neg,NEG-C000232,C=C(CC[C@@H](C)[C@H]1CCC2(C)C3=C(C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)CC(=O)O)C(C)(C)C1CC3)[C@@H](C)C(=O)O,train,6,0,1,555187
neg,NEG-C000233,C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)[C@@H](C)[C@@H]1CC3)C(C)C(=O)O,train,5,0,1,404270
neg,NEG-C000235,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,train,5,0,1,480902
neg,NEG-C000237,C=C(Oc1cccc(C(=O)O)c1)C(=O)O,train,5,0,1,8725
neg,NEG-C000238,C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2OC(C)=O,train,5,0,1,345620
neg,NEG-C000239,C=C1C(=O)CC2OC2(C)CC2OC(=O)C(=C)C2C(O)C1OC(=O)/C(C)=C\C,train,5,0,1,294080
neg,NEG-C000240,C=C1C(=O)OC(CCCCCCCC)C1C(=O)O,train,4,0,1,511548
neg,NEG-C000241,C=C1C(=O)OC2/C=C(\C)CC/C=C(\C(=O)O)CC/C=C(\C)CCC12,train,5,0,1,297281
neg,NEG-C000249,C=C1C(=O)O[C@@H]2[C@H]1CC(=O)[C@H](C)[C@@](O)(C(=O)/C=C/C)[C@H]2OC(=O)C(C)CC,train,5,0,1,297461
neg,NEG-C000250,C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C(CCC(=O)O)[C@@]2(C)O,train,5,0,1,459805
neg,NEG-C000251,C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)C2(C)O,train,10,0,1,459787
neg,NEG-C000252,C=C1C(=O)O[C@@H]2[C@H]1[C@H](O)C[C@]1(C)[C@@H](O)CC=C(C)[C@@H]21,train,4,0,1,107431
neg,NEG-C000254,C=C1C(=O)[C@@]23C(=O)O[C@H]4CCC(C)(C)[C@H]5[C@H](O)OC[C@@]45[C@@H]2CC[C@@H]1[C@H]3O,train,1,0,1,297398
neg,NEG-C000256,C=C1C(O)C(OC(=O)c2ccccc2)C2C(C)(C(=O)O)CCCC2(C)C1CC/C(C)=C\CO,train,5,0,1,396074
neg,NEG-C000259,C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12,train,8,0,1,379226
neg,NEG-C000261,C=C1C(O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(=O)c3ccc(O)cc3)[C@H]12,train,8,0,1,356502
neg,NEG-C000262,C=C1C(OC(C)=O)C(OC(=O)c2ccccc2)C(OC(C)=O)C(C)(C)C2OC(O)(C(C)C2=O)C2(OC(C)=O)CC(C)C(OC(C)=O)C2C1OC(C)=O,train,5,0,1,417316
neg,NEG-C000263,C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CC/C(C)=C\COC(=O)CC(=O)O,train,5,0,1,497914
neg,NEG-C000264,C=C1C2(C)CC3C(C)(O)C4=CC(=O)OC(C)(C)C4=CCC3(C)C13C(=O)OC(C)C3(O)C2=O,train,5,0,1,380481
neg,NEG-C000265,C=C1CC(=O)C2OC2(C)CC2OC(=O)C(=C)C2C(O)C1OC(=O)/C(C)=C\C,train,4,0,1,294090
neg,NEG-C000268,C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)C(O)C1O)C2C3C(=O)O,train,5,0,1,266375
neg,NEG-C000269,C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)CC1O)C2C3C(=O)O,train,12,0,1,266308
neg,NEG-C000271,C=C1CC2C(C)(CCC(=O)O)C(C(C)(C)O)CCC2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C,train,5,0,1,389645
neg,NEG-C000273,C=C1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(OC8OCC(O)C(O)C8O)C7O)C(OC7OCC(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,train,4,0,1,425253
neg,NEG-C000274,C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CC/C(C)=C/C(=O)O,train,3,0,1,540800
neg,NEG-C000275,C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(C)CC(=O)O,train,6,0,1,302001
neg,NEG-C000276,C=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCOC(=O)CCC(=O)O,train,5,0,1,373038
neg,NEG-C000278,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CCOC(=O)CCC(=O)O,train,5,0,1,373043
neg,NEG-C000279,C=C1CCC2C(C)(C)CCC[C@]2(C)[C@H]1C/C=C(\CO)C(=O)C(=O)O,train,4,0,1,301393
neg,NEG-C000280,C=C1CCC2C(C)(COC(C)=O)CCCC2(C)C1CCC(C)CC(=O)O,train,5,0,1,347192
neg,NEG-C000281,C=C1CCC[C@]2(C)CC[C@@H](C(=C)C(=O)O)[C@H](O)[C@@H]12,train,8,0,1,111617
neg,NEG-C000282,C=C1CCC[C@]2(C)CC[C@@](O)(C(=C)C(=O)O)C[C@@H]12,train,8,0,1,111643
neg,NEG-C000284,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O,train,5,0,1,299740
neg,NEG-C000286,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(O)C1=CCOC1=O,train,5,0,1,540814
neg,NEG-C000289,C=C1CC[C@H]2[C@@](C)(CCC(O)[C@@]2(C)CO)[C@@H]1/C=C/C(=C\C(=O)O)C(=O)O,train,8,0,1,299843
neg,NEG-C000290,C=C1CC[C@H]2[C@@](C)(CCC(O)[C@@]2(C)CO)[C@@H]1C/C=C(/C(=O)O)C(O)CO,train,8,0,1,302054
neg,NEG-C000291,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,train,6,0,1,411885
neg,NEG-C000294,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C3,train,4,0,1,422317
neg,NEG-C000296,C=C1C[C@]23C[C@H]1CC[C@H]2C1=C[C@H]2OC(=O)[C@@](C)([C@H]1[C@@H]3C(=O)O)[C@H]2O,train,5,0,1,260918
neg,NEG-C000297,C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,train,5,0,1,260928
neg,NEG-C000298,C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CC[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,train,5,0,1,266266
neg,NEG-C000300,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CC[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,train,5,0,1,484890
neg,NEG-C000301,C=C1C[C@]23C[C@H]1[C@@H](O)C[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,train,5,0,1,261003
neg,NEG-C000302,C=C1NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C)C(O)C(C)C(CCCCCCCCC)OC1=O,train,5,0,1,401464
neg,NEG-C000303,C=C1O[C@@](CO)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,14553
neg,NEG-C000305,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)C[C@@H]14,train,5,0,1,294075
neg,NEG-C000306,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)C(=O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,train,5,0,1,294198
neg,NEG-C000307,C=C1[C@@H](O)[C@]2(O)OC[C@]34[C@H]2[C@@]2(C)[C@H](O)[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](O)[C@@]14O,train,8,0,1,551757
neg,NEG-C000308,C=C1[C@@H]2CC[C@H]3[C@]4(C)C[C@H](O[C@@H]5O[C@H](CO)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)[C@H]4CC[C@]3(C2)[C@H]1O,train,5,0,1,409891
neg,NEG-C000309,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21,train,10,0,1,450222
neg,NEG-C000311,C=C1[C@H]2CCC3[C@]4(C)CCC[C@@](C)(C(=O)O)C4CC[C@]3(C2)[C@H]1OC(C)=O,train,5,0,1,346324
neg,NEG-C000312,C=C1[C@H]2CC[C@H](C(=O)O)[C@@]23CC[C@H](C3)C1(C)C,train,2,0,1,111595
neg,NEG-C000313,C=C1[C@H]2[C@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O,train,5,0,1,394744
neg,NEG-C000315,C=C1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,train,13,0,1,334390
neg,NEG-C000316,C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C,train,8,0,1,391912
neg,NEG-C000317,C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1,train,8,0,1,349548
neg,NEG-C000319,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1,train,5,0,1,366615
neg,NEG-C000323,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,train,11,0,1,553711
neg,NEG-C000324,C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C,train,8,0,1,401715
neg,NEG-C000325,C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F,train,8,0,1,332597
neg,NEG-C000326,C=CC(=O)Nc1cc(NC(=O)c2cnn(-c3ccccc3F)c2)ccc1F,train,5,0,1,239243
neg,NEG-C000327,C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C,train,8,0,1,412556
neg,NEG-C000328,C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,train,4,0,1,394346
neg,NEG-C000329,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1,train,10,0,1,392164
neg,NEG-C000332,C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1,train,6,0,1,399658
neg,NEG-C000333,C=CC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1,train,4,0,1,413807
neg,NEG-C000335,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1,train,4,0,1,555413
neg,NEG-C000337,C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,train,8,0,1,157125
neg,NEG-C000339,C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1,train,8,0,1,398859
neg,NEG-C000340,C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1,train,4,0,1,383564
neg,NEG-C000341,C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,train,2,0,1,387107
neg,NEG-C000342,C=CC(=O)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1,train,4,0,1,370409
neg,NEG-C000343,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1,train,6,0,1,392199
neg,NEG-C000344,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CN(CCF)C4)cc3OC)ncc2C(F)(F)F)c1,train,5,0,1,385680
neg,NEG-C000345,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1,train,8,0,1,333834
neg,NEG-C000347,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1,train,8,0,1,385013
neg,NEG-C000348,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1,train,8,0,1,385536
neg,NEG-C000350,C=CC(C)(C)C1(CC2NC(=O)C3CCCN3C2=O)C(=O)Nc2cc3c(cc21)C=CC(C)(C)O3,train,5,0,1,387905
neg,NEG-C000352,C=CC(C)(C)C12CC3C(=O)NC(Cc4cnc[nH]4)C(=O)N3C1Nc1ccccc12,train,8,0,1,339992
neg,NEG-C000353,C=CC(C)(C)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,465340
neg,NEG-C000357,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,train,8,0,1,487151
neg,NEG-C000359,C=CC(C)(C)c1cc(C2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)c(OC)cc1O,train,5,0,1,387580
neg,NEG-C000360,C=CC(C)(C)c1cc(C2COc3cc4c(c(O)c3C2=O)C=CC(C)(C)O4)c(OC)cc1O,train,4,0,1,386633
neg,NEG-C000361,C=CC(C)(CC)C(=O)N1CCC(c2nc(C(=O)OCC)n[nH]2)CC1,train,8,0,1,195897
neg,NEG-C000362,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,train,8,0,1,493391
neg,NEG-C000363,C=CC(C)(CC/C=C(\C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,train,8,0,1,404578
neg,NEG-C000364,C=CC(C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,6,0,1,412046
neg,NEG-C000365,C=CC(C)(CC1CC(C)C(=O)O1)c1c(O)c2c(C)cccc2oc1=O,train,5,0,1,288334
neg,NEG-C000367,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,train,8,0,1,416271
neg,NEG-C000368,C=CC(C)(O)CC/C=C(\C)C(=O)O[C@@H]1[C@@H](O)[C@H](OC(C)(C=C)CC/C=C(\C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@H]1OC(=O)/C(C)=C/CCC(C)(O)C=C,train,4,0,1,499687
neg,NEG-C000370,C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,5800
neg,NEG-C000371,C=CC/C=C\C/C=C\CCCCCCCc1cc(O)cc(O)c1,train,4,0,1,326146
neg,NEG-C000372,C=CC/C=C\C/C=C\CCCCCCCc1cccc(O)c1C(=O)O,train,8,0,1,546418
neg,NEG-C000374,C=CC1(C)C=C2C(=O)OC(=O)C3=C(CCCC3(C)C)C2(O)CC1,train,5,0,1,266214
neg,NEG-C000375,C=CC1(C)CC(=O)C(C(CO)COC(C)=O)C12C(=O)Oc1cccc(C)c1C2=O,train,5,0,1,338763
neg,NEG-C000376,C=CC1(C)CC(O)C2(CCC3C(C)(C(=O)O)CCCC3(C)C2=O)C1,train,5,0,1,301383
neg,NEG-C000377,C=CC1(C)CC(OC(=O)/C(C)=C\COC(C)=O)C(C(=C)C(=O)O)C(O)C1C(=C)CO,train,7,0,1,345643
neg,NEG-C000378,C=CC1(C)CC(OC(=O)C(=C)C(O)CO)C(C(=C)C(=O)O)C(O)C1C(=C)CO,train,5,0,1,299866
neg,NEG-C000380,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1,train,10,0,1,59803
neg,NEG-C000382,C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C(=C(O)O)C(=N3)C(CC(=O)N[C@@H](CC(=O)O)C(=O)O)=C3NC(=C2)[C@@H](C)[C@@H]3CCC(=O)O)C(CC)=C1C,train,13,0,1,417785
neg,NEG-C000384,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1,train,5,0,1,493082
neg,NEG-C000385,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1C(C)C(O)CC1C(CO)COC(=O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)/C1=C\C,train,6,0,1,421767
neg,NEG-C000386,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3C(C(=O)O)Cc4c([nH]c5ccccc45)C3CC21,train,8,0,1,393146
neg,NEG-C000388,C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1Cc1nccc2c1[nH]c1ccccc12,train,3,0,1,393221
neg,NEG-C000389,C=CCC(C)(NC(=O)c1cc2occ(C(=O)O)c2[nH]1)C(F)F,train,5,0,1,60691
neg,NEG-C000390,C=CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1,train,8,0,1,231444
neg,NEG-C000391,C=CCC(C)NS(=O)(=O)c1cc(C(=O)O)cc(C)c1C,train,8,0,1,74755
neg,NEG-C000392,C=CCC(F)(F)C(=O)N1CCN(c2cc(-c3cccnc3)[nH]n2)CC1,train,5,0,1,174339
neg,NEG-C000393,C=CCC(NS(=O)(=O)c1ccccc1CC)C(=O)O,train,8,0,1,47974
neg,NEG-C000394,C=CCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1,train,6,0,1,78973
neg,NEG-C000396,C=CCCCCCCCCC(C(=O)O)C(O)CC(=O)O,train,5,0,1,115008
neg,NEG-C000397,C=CCCCCCCCCC(CCC(=O)O)C(=O)O,train,5,0,1,114993
neg,NEG-C000398,C=CCN(C(=O)c1csc(-c2cnc[nH]2)n1)C1CC1,train,8,0,1,42474
neg,NEG-C000399,C=CCN(C)S(=O)(=O)c1cccc(C(=O)O)c1,train,5,0,1,15170
neg,NEG-C000400,C=CCN(C)c1ccc(S(N)(=O)=O)cc1C(=O)O,train,5,0,1,15912
neg,NEG-C000401,C=CCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(Cl)c1,train,8,0,1,26381
neg,NEG-C000402,C=CCN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,train,8,0,1,143123
neg,NEG-C000403,C=CCN(CC(=O)O)S(=O)(=O)c1cncc(OC)c1,train,8,0,1,15937
neg,NEG-C000404,C=CCN(CC=C)S(=O)(=O)N1CCC(C(=O)O)CC1,train,8,0,1,32524
neg,NEG-C000406,C=CCN1C(=O)c2ccc(C(=O)O)cc2C1=O,train,8,0,1,506597
neg,NEG-C000407,C=CCN1CC(=O)N2[C@@H](Cc3ccc(O)cc3F)C(=O)N(Cc3cccc(N4CC(N5CCN(CC)CC5)C4)n3)C[C@@H]2N1C(=O)NCc1ccccc1,train,3,0,1,418878
neg,NEG-C000408,C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4cn(C)nc34)C[C@@H]2N1C(=O)NCc1ccccc1,train,8,0,1,412595
neg,NEG-C000409,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC,train,5,0,1,526568
neg,NEG-C000411,C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC,train,5,0,1,146485
neg,NEG-C000413,C=CCNC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1,train,8,0,1,104110
neg,NEG-C000414,C=CCNC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(N)=O)[C@@H](OC)/C=C\C=C(/C)C(=O)NC(=CC1=O)C2=O,train,5,0,1,409751
neg,NEG-C000416,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1,train,8,0,1,514245
neg,NEG-C000418,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C,train,5,0,1,460314
neg,NEG-C000419,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,train,5,0,1,448471
neg,NEG-C000420,C=CC[C@@H](NS(=O)(=O)N1CCOC(C)C1)C(=O)O,train,5,0,1,5853
neg,NEG-C000422,C=CC[C@@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C,train,8,0,1,52583
neg,NEG-C000423,C=CC[S+]([O-])C[C@H](N)C(=O)O,train,5,0,1,428711
neg,NEG-C000424,C=CCc1cc(C(=O)NCCCC(=O)NC)cc(OC)c1OC,train,5,0,1,192852
neg,NEG-C000425,C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1,train,13,0,1,47854
neg,NEG-C000426,C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,train,13,0,1,212104
neg,NEG-C000427,C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1,train,5,0,1,212109
neg,NEG-C000429,C=CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,train,5,0,1,326055
neg,NEG-C000430,C=CCc1ccc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,train,5,0,1,326045
neg,NEG-C000431,C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O,train,5,0,1,357853
neg,NEG-C000434,C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21,train,8,0,1,47564
neg,NEG-C000435,C=CCn1c(CSc2ccccc2[N+](=O)[O-])n[nH]c1=S,train,4,0,1,24606
neg,NEG-C000436,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1,train,8,0,1,496885
neg,NEG-C000437,C=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1,train,13,0,1,290685
neg,NEG-C000438,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,train,8,0,1,415285
neg,NEG-C000440,C=C[C@@H]1OCC[C@H]1NC(=O)Nc1nc2ccc3scnc3c2s1,train,8,0,1,88403
neg,NEG-C000443,C=C[C@H](/C=C\c1ccc(O)cc1)c1ccc(O)cc1,train,5,0,1,165767
neg,NEG-C000445,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,train,5,0,1,495933
neg,NEG-C000448,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CCOC(=O)c1cc(O)c(O)c(O)c1,train,7,0,1,370674
neg,NEG-C000449,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21,train,5,0,1,399736
neg,NEG-C000450,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1c2cc(O)c(O)cc2CCN1C(C)=O,train,8,0,1,395676
neg,NEG-C000451,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21,train,5,0,1,495970
neg,NEG-C000452,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3Cc4c([nH]c5ccccc5c4=O)[C@@H]3C[C@H]21,train,8,0,1,386286
neg,NEG-C000453,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)OC(O)C[C@H]21,train,8,0,1,149905
neg,NEG-C000454,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@H]21,train,8,0,1,553409
neg,NEG-C000456,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H]2O)OC=C2C(=O)OCC[C@]21O,train,5,0,1,387405
neg,NEG-C000457,C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)C2(C)[C@H](C)CCC3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,train,5,0,1,410006
neg,NEG-C000458,C=Cc1c(C)c2cc3nc(c(CC(=O)O)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C,train,8,0,1,554992
neg,NEG-C000459,C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC,train,8,0,1,398263
neg,NEG-C000461,CC#C/C(=N\OC[C@H]1COCCN1)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,train,5,0,1,405472
neg,NEG-C000462,CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,train,10,0,1,374690
neg,NEG-C000463,CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,train,5,0,1,289101
neg,NEG-C000464,CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,train,5,0,1,198594
neg,NEG-C000465,CC#CC(CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1,train,5,0,1,383422
neg,NEG-C000466,CC#CCC(C)C(O)/C=C/C1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21,train,5,0,1,370748
neg,NEG-C000467,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2C/C(=C/CCCC(=O)O)C[C@H]2C[C@H]1O,train,16,0,1,346284
neg,NEG-C000469,CC#CCCCC(=O)Nc1c(C(N)=O)n[nH]c1C(C)C,train,8,0,1,75679
neg,NEG-C000470,CC(/C=C(/CC(C)C(=O)O)C(=O)O)=C\C(C)CC(CO)CC(C)CC(C)C(C)O,train,5,0,1,361292
neg,NEG-C000471,CC(/C=C/C1(C)C(C)C=CC(=O)C1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O,train,5,0,1,356624
neg,NEG-C000472,CC(/C=C/C=C(\C)C(=O)O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)=C\C=C\C=C(C)\C=C\C=C(/C)C(=O)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,train,4,0,1,556617
neg,NEG-C000474,CC(/C=C1\SC(=S)N(CC(=O)O)C1=O)=C\c1ccccc1,train,5,0,1,86465
neg,NEG-C000476,CC(=C/C(=O)O)/C=C/[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2,train,5,0,1,326860
neg,NEG-C000477,CC(=CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O,train,7,0,1,406875
neg,NEG-C000478,CC(=CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O,train,8,0,1,407059
neg,NEG-C000479,CC(=C\C(=O)O)/C=C(\C)CC(C)C(=O)O,train,4,0,1,17759
neg,NEG-C000480,CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)O,train,5,0,1,237929
neg,NEG-C000481,CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)OC(CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O)C(CO)C(=O)O,train,7,0,1,416553
neg,NEG-C000482,CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(OC(=O)C(CO)C(CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O)OC(=O)/C=C(C)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)O)C(CO)C(=O)O,train,5,0,1,425864
neg,NEG-C000483,CC(=NC1CC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O,train,5,0,1,128614
neg,NEG-C000484,CC(=NCc1cccc(Cl)c1)c1c(O)sc(=O)[nH]c1=O,train,5,0,1,36557
neg,NEG-C000486,CC(=NNC(=O)CCC(=O)Nc1ccc(C)c(C)c1)c1ccco1,train,8,0,1,221180
neg,NEG-C000488,CC(=O)/C=C(O)/C=C/c1ccc(O)c(O)c1,train,8,0,1,24743
neg,NEG-C000489,CC(=O)/C=C(O)/C=C/c1ccc(O)cc1,train,8,0,1,449431
neg,NEG-C000490,CC(=O)/C=C/c1c[nH]c2ccccc12,train,5,0,1,22952
neg,NEG-C000494,CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1,train,5,0,1,274525
neg,NEG-C000495,CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@H]1c1ccc(C#N)nc1,train,5,0,1,274530
neg,NEG-C000496,CC(=O)C1=C(C)NC(C)CC1=O,train,8,0,1,442016
neg,NEG-C000497,CC(=O)C1=C(O)C(=O)N(C(C)c2ccccc2)C1c1ccccc1,train,8,0,1,280839
neg,NEG-C000498,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,train,8,0,1,474323
neg,NEG-C000501,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,train,8,0,1,518626
neg,NEG-C000503,CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccccc1,train,8,0,1,244220
neg,NEG-C000504,CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cn2)C1c1ccc(Cl)cc1,train,5,0,1,156302
neg,NEG-C000505,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1cccc(F)c1,train,8,0,1,200225
neg,NEG-C000506,CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O,train,5,0,1,205379
neg,NEG-C000507,CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O,train,5,0,1,205299
neg,NEG-C000508,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O,train,4,0,1,538360
neg,NEG-C000509,CC(=O)C1=NN(c2cccc(Cl)c2C)C2C(=O)N(c3ccccc3)C(=O)C12,train,5,0,1,481355
neg,NEG-C000510,CC(=O)CC(=O)CCC(=O)O,train,5,0,1,431226
neg,NEG-C000511,CC(=O)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,train,8,0,1,20470
neg,NEG-C000512,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,train,8,0,1,240723
neg,NEG-C000513,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,train,8,0,1,527622
neg,NEG-C000514,CC(=O)CCC/C=C/C1CC(=O)CC1C(O)/C=C/C(=O)O,train,8,0,1,149983
neg,NEG-C000515,CC(=O)CCC/C=C/C1CC(O)CC1C(O)/C=C/C(=O)O,train,5,0,1,153254
neg,NEG-C000516,CC(=O)CSc1nnc(-c2sc3nc(C)cc(C)c3c2N)n1Cc1ccccc1,train,1,0,1,311806
neg,NEG-C000517,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,train,5,0,1,535044
neg,NEG-C000518,CC(=O)Cc1cc(=O)c2c(C)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,train,5,0,1,535034
neg,NEG-C000519,CC(=O)Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(CO)cc(=O)c12,train,5,0,1,260863
neg,NEG-C000520,CC(=O)N(C)C1CCN(C(=O)NCCc2cccc3[nH]ccc23)CC1,train,8,0,1,268895
neg,NEG-C000521,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3sccc3C)ns2)CC1,train,4,0,1,520298
neg,NEG-C000522,CC(=O)N(C)c1c(F)cccc1C(=O)O,train,5,0,1,241
neg,NEG-C000523,CC(=O)N(C)c1ccc(C(=O)O)cc1,train,5,0,1,1875
neg,NEG-C000524,CC(=O)N(C)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1,train,4,0,1,331392
neg,NEG-C000525,CC(=O)N(C)c1ccccc1C(=O)O,train,5,0,1,1870
neg,NEG-C000526,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,train,8,0,1,459415
neg,NEG-C000528,CC(=O)N(CC1CCCO1)c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1,train,5,0,1,191526
neg,NEG-C000529,CC(=O)N(Cc1ccccc1)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1,train,5,0,1,365677
neg,NEG-C000532,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,train,13,0,1,383056
neg,NEG-C000533,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,train,8,0,1,485240
neg,NEG-C000535,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1,train,3,0,1,470538
neg,NEG-C000536,CC(=O)N1C(C(=O)O)CSC1c1cccc(Br)c1,train,9,0,2,23398
neg,NEG-C000538,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,train,8,0,1,496658
neg,NEG-C000540,CC(=O)N1CC(C(=O)Nc2ncc(C3(O)COC3)s2)C1,train,8,0,1,27884
neg,NEG-C000541,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3Cl)cc21,train,12,0,2,208785
neg,NEG-C000542,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,train,8,0,1,548993
neg,NEG-C000543,CC(=O)N1CC(OCC(=O)O)C1,train,5,0,1,431621
neg,NEG-C000544,CC(=O)N1CC2(C1)C(C(=O)NC(C)(C)CC(C)(C)C)CCS2(=O)=O,train,8,0,1,197712
neg,NEG-C000545,CC(=O)N1CCC(C(=O)NC2CN(c3ccccn3)C2)CC1,train,4,0,1,149004
neg,NEG-C000546,CC(=O)N1CCC(C(=O)NCc2ccnc(-c3cccs3)c2)CC1,train,5,0,1,220876
neg,NEG-C000547,CC(=O)N1CCC(C(=O)Nc2ccc(C(C)C)nc2)CC1,train,8,0,1,150328
neg,NEG-C000549,CC(=O)N1CCC(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)CC1,train,8,0,1,249501
neg,NEG-C000550,CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3C)cs2)CC1,train,8,0,1,220795
neg,NEG-C000551,CC(=O)N1CCC(C(=O)Nc2nc3c(C)cccc3s2)CC1,train,8,0,1,138004
neg,NEG-C000552,CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1,train,5,0,1,69979
neg,NEG-C000553,CC(=O)N1CCC(C(=O)O)C1,train,5,0,1,431422
neg,NEG-C000554,CC(=O)N1CCC(C(=O)c2cc(F)ccc2O)CC1,train,8,0,1,66257
neg,NEG-C000556,CC(=O)N1CCC(NC(=O)C2CCCCN2C(=O)c2ccc(=O)[nH]n2)c2ccccc21,train,8,0,1,340093
neg,NEG-C000557,CC(=O)N1CCC(NC(=O)CCn2cc(Cl)cn2)c2ccccc21,train,8,0,1,174167
neg,NEG-C000558,CC(=O)N1CCC(NC(=O)Cn2cnc3cc(F)c(F)cc32)CC1,train,8,0,1,133792
neg,NEG-C000559,CC(=O)N1CCC(NC(=O)NC(C)Cc2ccc(O)cc2)CC1,train,5,0,1,194436
neg,NEG-C000561,CC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1,train,5,0,1,68392
neg,NEG-C000562,CC(=O)N1CCC(NC(=O)c2ccccc2-c2cn[nH]c2)CC1,train,5,0,1,180806
neg,NEG-C000563,CC(=O)N1CCC(NC(=O)c2cnc[nH]2)C(C)C1,train,8,0,1,31530
neg,NEG-C000564,CC(=O)N1CCC(Nc2cc(-c3ccccc3)ncn2)CC1,train,10,0,1,180669
neg,NEG-C000565,CC(=O)N1CCC(Nc2ccc3nnc(C4CC4)n3n2)CC1,train,8,0,1,107144
neg,NEG-C000566,CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1,train,5,0,1,375208
neg,NEG-C000567,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2,train,4,0,1,551109
neg,NEG-C000568,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1,train,7,0,1,463914
neg,NEG-C000569,CC(=O)N1CCCC(C(=O)Nc2cc(C(=O)N(C)C)ccn2)C1,train,5,0,1,149335
neg,NEG-C000571,CC(=O)N1CCCCC1C(=O)NCC1(S(C)(=O)=O)CC1,train,5,0,1,52826
neg,NEG-C000572,CC(=O)N1CCCCC1C(=O)NCc1cccc(-n2cncn2)c1,train,5,0,1,184551
neg,NEG-C000573,CC(=O)N1CCCCC1C(=O)O,train,4,0,1,501691
neg,NEG-C000575,CC(=O)N1CCCN(C(=O)Nc2ccc(C(=O)NC(C)C)cc2)CC1,train,8,0,1,235263
neg,NEG-C000577,CC(=O)N1CCCN(C(=O)Nc2nnc(C)s2)CC1,train,5,0,1,18102
neg,NEG-C000578,CC(=O)N1CCCN(S(=O)(=O)CCCC(=O)O)CC1,train,5,0,1,19072
neg,NEG-C000579,CC(=O)N1CCCN(c2ccc(F)cc2NC(=O)NC(C)(C)CO)CC1,train,5,0,1,235701
neg,NEG-C000580,CC(=O)N1CCCc2cc(NC(=O)Cc3ccc(-c4ccccc4)cc3)ccc21,train,8,0,1,375526
neg,NEG-C000581,CC(=O)N1CCCc2cc(S(=O)(=O)NOCC(=O)O)ccc21,train,5,0,1,45771
neg,NEG-C000583,CC(=O)N1CCCc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc21,train,8,0,1,202853
neg,NEG-C000584,CC(=O)N1CCN(C(=O)CCC(=O)O)CC1,train,8,0,1,5248
neg,NEG-C000586,CC(=O)N1CCN(C(=O)Nc2ccn(-c3ncccc3C(F)(F)F)n2)C(C)C1,train,5,0,1,174625
neg,NEG-C000587,CC(=O)N1CCN(C(=O)c2cncc3[nH]c(C(F)(F)F)nc23)CC1,train,6,0,1,453915
neg,NEG-C000588,CC(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2C)CC1,train,5,0,1,105190
neg,NEG-C000591,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21,train,5,0,1,487701
neg,NEG-C000592,CC(=O)N1CCc2cc(C(=O)Nc3c(C)c(C)nn3C)ccc21,train,6,0,1,180856
neg,NEG-C000593,CC(=O)N1CCc2cc(NC(=O)CC(C)(C)CC(=O)O)ccc21,train,13,0,2,187102
neg,NEG-C000595,CC(=O)N1CCc2cc(S(=O)(=O)NC(C)c3ccccc3)ccc21,train,6,0,1,217616
neg,NEG-C000596,CC(=O)N1CCc2cc(S(=O)(=O)NCc3ccco3)ccc21,train,5,0,1,93787
neg,NEG-C000597,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,train,5,0,1,528453
neg,NEG-C000599,CC(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3F)cc21,train,4,0,1,159059
neg,NEG-C000601,CC(=O)N1CCc2ccc(O)c(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)c2C1Cc1ccc(O)cc1,train,3,0,1,403855
neg,NEG-C000602,CC(=O)N1CCc2ccc(S(=O)(=O)N(C)CC(=O)O)cc21,train,16,0,1,45730
neg,NEG-C000603,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1,train,8,0,1,492588
neg,NEG-C000604,CC(=O)N1CCc2ccccc2C1CC(=O)O,train,5,0,1,44166
neg,NEG-C000605,CC(=O)N1CCc2sc(C(=O)O)cc2C1,train,5,0,1,2166
neg,NEG-C000606,CC(=O)N1CSCC1C(=O)O,train,5,0,1,431084
neg,NEG-C000607,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O,train,5,0,1,431616
neg,NEG-C000608,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)NC(C)c1ccc(NC(=O)C2CC2)cc1,train,8,0,1,267232
neg,NEG-C000609,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@H]1CN(CC(F)(F)F)C[C@@H]1c1ccccc1,train,8,0,1,263737
neg,NEG-C000612,CC(=O)N1C[C@H](O)C[C@H]1C(=O)O,train,13,0,1,431649
neg,NEG-C000613,CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,train,8,0,1,305167
neg,NEG-C000615,CC(=O)N1Cc2ccc(S(=O)(=O)Nc3cnc(C)nc3)cc2C1,train,5,0,1,457631
neg,NEG-C000616,CC(=O)N1Cc2ccccc2CC1C(=O)O,train,8,0,1,25815
neg,NEG-C000617,CC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)CC1c1cccc2nccnc12,train,5,0,1,280673
neg,NEG-C000618,CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C,train,5,0,1,374812
neg,NEG-C000620,CC(=O)N1c2ccccc2CC1C(=O)O,train,5,0,1,11967
neg,NEG-C000621,CC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccco3)C2)C1c1ccco1,train,8,0,1,349187
neg,NEG-C000622,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,train,10,0,1,427823
neg,NEG-C000624,CC(=O)NC(C(=O)Nc1ccn[nH]1)c1ccccc1,train,5,0,1,42311
neg,NEG-C000626,CC(=O)NC(C(=O)O)C1CCOCC1,train,8,0,1,443107
neg,NEG-C000627,CC(=O)NC(C(=O)O)c1ccc(F)c(C)c1,train,5,0,1,12858
neg,NEG-C000628,CC(=O)NC(C)(C(=O)O)C1CC1,train,8,0,1,501666
neg,NEG-C000629,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1,train,8,0,1,449316
neg,NEG-C000631,CC(=O)NC(C)C(=O)CCCCC(C)C(=O)O,train,8,0,1,33233
neg,NEG-C000632,CC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)O,train,5,0,1,79585
neg,NEG-C000633,CC(=O)NC(CC(C)C)C(=O)O,train,8,0,1,502061
neg,NEG-C000634,CC(=O)NC(CCC(=O)O)C(=O)NCCc1ccc(O)cc1,train,8,0,1,106126
neg,NEG-C000636,CC(=O)NC(CSC1=CC2=C(C(=O)c3cccc(O)c3C2=O)C2(O)C(=O)C(O)C(C)(O)CC12O)C(=O)O,train,4,0,1,365067
neg,NEG-C000637,CC(=O)NC(Cc1c[nH]c2c(Cl)cccc12)C(=O)O,train,8,0,1,39556
neg,NEG-C000641,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1nc(C)c(C)s1,train,8,0,1,218865
neg,NEG-C000642,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,42200
neg,NEG-C000643,CC(=O)NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O,train,5,0,1,61717
neg,NEG-C000644,CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C,train,5,0,1,148603
neg,NEG-C000646,CC(=O)NC(Cc1ccccc1)C(=O)O,train,10,0,1,14987
neg,NEG-C000647,CC(=O)NC1(C(=O)N2CCC(c3ncn[nH]3)C2)CCCCC1,train,8,0,1,112868
neg,NEG-C000649,CC(=O)NC1(C(=O)Nc2ccc(N3CCOCC3)cn2)CCCCC1,train,5,0,1,235258
neg,NEG-C000652,CC(=O)NC1(C(=O)O)CCCCCC1,train,8,0,1,5685
neg,NEG-C000653,CC(=O)NC1(C(=O)O)CCCc2ccccc21,train,5,0,1,44180
neg,NEG-C000656,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,train,8,0,1,449148
neg,NEG-C000657,CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(C)c1c(C)cc(C)cc12,train,8,0,1,135936
neg,NEG-C000658,CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(Cc1ccccc1)c1ccc(Br)cc12,train,8,0,1,276053
neg,NEG-C000659,CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(CO)C(O)C1O,train,6,0,1,418539
neg,NEG-C000660,CC(=O)NC1C(Oc2cccc3ccccc23)OC2COC(C)(C)OC2C1O,train,5,0,1,321149
neg,NEG-C000661,CC(=O)NC1CC(=O)C23C(=O)NC(Cc4c[nH]c5ccccc45)C2C(C)=C(C)C(O)C3C=CCC(C)/C=C(/C)C(O)C1O,train,4,0,1,414153
neg,NEG-C000662,CC(=O)NC1CCC(C(=O)O)CC1,train,8,0,1,442883
neg,NEG-C000663,CC(=O)NC1CCC(NC(=O)c2cc(-c3ccc(Cl)cc3)c[nH]2)CC1,train,7,0,1,258028
neg,NEG-C000664,CC(=O)NC1CCN(C(=O)c2ccc(C(=O)O)nc2)C1,train,8,0,1,43617
neg,NEG-C000666,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,train,5,0,1,464029
neg,NEG-C000670,CC(=O)NCC(=O)NC1CCN(c2ccc(-c3cccc(F)c3)nn2)CC1,train,8,0,1,258569
neg,NEG-C000672,CC(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O,train,3,0,1,423005
neg,NEG-C000673,CC(=O)NCC(=O)O,train,4,0,1,424773
neg,NEG-C000674,CC(=O)NCC12CC(C(=O)NCCc3ccccc3)(C1)C1(CCNCC1)O2,train,5,0,1,325137
neg,NEG-C000675,CC(=O)NCC1CCN(C(=O)NCc2ccc(F)cc2C(F)(F)F)CC1,train,5,0,1,182552
neg,NEG-C000677,CC(=O)NCC1CCn2ncc(C(=O)Nc3ncc(C(C)(C)C)s3)c2C1,train,8,0,1,233937
neg,NEG-C000679,CC(=O)NCCCC(=O)O,train,5,0,1,428686
neg,NEG-C000680,CC(=O)NCCCCCC(=O)O,train,10,0,1,502056
neg,NEG-C000681,CC(=O)NCCCC[C@H](N)C(=O)O,train,8,0,1,436352
neg,NEG-C000683,CC(=O)NCCCS(=O)(=O)O,train,16,0,1,426920
neg,NEG-C000684,CC(=O)NCCN(C)C(=O)c1ccccc1-c1ncc[nH]1,train,8,0,1,100030
neg,NEG-C000687,CC(=O)NCCc1ccc(S(=O)(=O)NC2CCCCCCC2)s1,train,8,0,1,154146
neg,NEG-C000690,CC(=O)NCc1ccc(C(=O)O)cc1,train,8,0,1,1831
neg,NEG-C000691,CC(=O)NCc1ccc(S(=O)(=O)Nc2ccccc2)cc1,train,8,0,1,93360
neg,NEG-C000692,CC(=O)NNC(=O)c1[nH]c2ccc(Cl)cc2c1-c1ccccc1,train,8,0,1,158743
neg,NEG-C000694,CC(=O)NS(=O)(=O)c1ccc(N)cc1,train,23,0,1,435129
neg,NEG-C000695,CC(=O)NS(=O)(=O)c1ccc(N=c2ssc3c2-c2cc(C)ccc2N(C)C3(C)C)cc1,train,8,0,1,336253
neg,NEG-C000699,CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C,train,8,0,1,388753
neg,NEG-C000700,CC(=O)N[C@@H](CC(=O)O)C(=O)O,train,5,0,1,431089
neg,NEG-C000701,CC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2,train,5,0,1,505635
neg,NEG-C000702,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)CCCN=C(N)N,train,5,0,1,302355
neg,NEG-C000703,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)O)[C@@H](C)O)[C@@H](C)O,train,6,0,1,418713
neg,NEG-C000705,CC(=O)N[C@@H](CC(C)C)C(=O)O,train,5,0,1,502069
neg,NEG-C000707,CC(=O)N[C@@H](CCC(=O)O)C(=O)O,train,5,0,1,431707
neg,NEG-C000708,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,train,13,0,1,501163
neg,NEG-C000709,CC(=O)N[C@@H](CCCCN)C(=O)O,train,5,0,1,436376
neg,NEG-C000713,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O,train,5,0,1,447226
neg,NEG-C000714,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,train,8,0,1,467551
neg,NEG-C000716,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,10,0,1,15135
neg,NEG-C000717,CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C)on1,train,5,0,1,96629
neg,NEG-C000718,CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,14982
neg,NEG-C000720,CC(=O)N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,train,4,0,1,502110
neg,NEG-C000722,CC(=O)N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O,train,5,0,1,382829
neg,NEG-C000723,CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O,train,3,0,1,502098
neg,NEG-C000724,CC(=O)N[C@H](C(=O)O)C(C)C,train,5,0,1,431873
neg,NEG-C000725,CC(=O)N[C@H](CS)C(=O)O,train,3,0,1,500668
neg,NEG-C000726,CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](O)C[C@@H]1C(=O)NCC(=O)N[C@H](C)C(=O)NCC(N)=O,train,6,0,1,400966
neg,NEG-C000727,CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,train,8,0,1,554364
neg,NEG-C000728,CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O,train,7,0,1,109765
neg,NEG-C000733,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N,train,5,0,1,32796
neg,NEG-C000735,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)[C@@H]2O)(C(=O)O)C[C@@H]1O,train,6,0,1,361225
neg,NEG-C000736,CC(=O)Nc1c(C(=O)N2CCN(CCO)CC2)cnn1-c1ccccc1Cl,train,8,0,1,223467
neg,NEG-C000737,CC(=O)Nc1c(C)cc(C)c(CNC(=O)COc2ccc3c(c2)OCO3)c1C,train,5,0,1,317945
neg,NEG-C000738,CC(=O)Nc1c(C)cc(C)cc1C(=O)O,train,8,0,1,14886
neg,NEG-C000739,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C,train,5,0,1,539174
neg,NEG-C000740,CC(=O)Nc1c(C)ccc(CNC(=O)CSc2nc(-c3ccccc3)cs2)c1C,train,8,0,1,336060
neg,NEG-C000741,CC(=O)Nc1c(C)cccc1C(=O)O,train,5,0,1,1860
neg,NEG-C000742,CC(=O)Nc1c(Cl)cccc1C(=O)O,train,8,0,1,445121
neg,NEG-C000745,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,train,12,0,1,444201
neg,NEG-C000747,CC(=O)Nc1c2c(nn1CC(=O)NCc1ccccc1)CSC2,train,5,0,1,135534
neg,NEG-C000748,CC(=O)Nc1cc(C(=O)N2CCC(CCN3CCOCC3)CC2)ccc1F,train,1,0,1,298654
neg,NEG-C000749,CC(=O)Nc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1C,train,5,0,1,289385
neg,NEG-C000750,CC(=O)Nc1cc(C(=O)NC(C)c2ccccc2)c2ccc(C)nc2c1,train,8,0,1,311023
neg,NEG-C000751,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,train,8,0,1,469689
neg,NEG-C000752,CC(=O)Nc1cc(C(=O)Nc2cnn(C)c2C(F)F)ccc1C,train,8,0,1,92462
neg,NEG-C000753,CC(=O)Nc1cc(C(=O)O)cc(C(F)(F)F)c1,train,8,0,1,503380
neg,NEG-C000754,CC(=O)Nc1cc(C(=O)O)ccc1C,train,8,0,1,1880
neg,NEG-C000755,CC(=O)Nc1cc(C(=O)O)ccc1F,train,5,0,1,559977
neg,NEG-C000758,CC(=O)Nc1cc(F)ccc1C(=O)O,train,8,0,1,559951
neg,NEG-C000761,CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1,train,8,0,1,405616
neg,NEG-C000762,CC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ncn1,train,8,0,1,398694
neg,NEG-C000763,CC(=O)Nc1cc(Oc2ccc3c(nc(Nc4ccc(F)cc4F)n3C)c2C)ccn1,train,8,0,1,330116
neg,NEG-C000764,CC(=O)Nc1cc(S(=O)(=O)N2CCCC(CC3CCOC3)C2)ccc1C,train,8,0,1,271333
neg,NEG-C000769,CC(=O)Nc1ccc(-c2noc(C3CCN(C(=O)C4(c5ccccc5)CC4)CC3)n2)cc1,train,2,0,1,377368
neg,NEG-C000770,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,train,8,0,1,529328
neg,NEG-C000771,CC(=O)Nc1ccc(C(=O)CS(=O)(=O)c2ccc(C)cc2)cc1,train,8,0,1,169650
neg,NEG-C000772,CC(=O)Nc1ccc(C(=O)CSc2ccc(C(C)(C)C)cc2)cc1,train,7,0,1,291029
neg,NEG-C000773,CC(=O)Nc1ccc(C(=O)CSc2nc(C)cs2)cc1,train,16,0,1,61485
neg,NEG-C000774,CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1,train,8,0,1,362479
neg,NEG-C000776,CC(=O)Nc1ccc(C(=O)N(C)CC(=O)O)cc1,train,5,0,1,26735
neg,NEG-C000778,CC(=O)Nc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2c2ccccc2)cc1,train,6,0,1,385783
neg,NEG-C000779,CC(=O)Nc1ccc(C(=O)N2CCOC(C(=O)O)C2)cc1,train,8,0,1,66818
neg,NEG-C000780,CC(=O)Nc1ccc(C(=O)NCC2(C(=O)O)CC2)cc1,train,8,0,1,66640
neg,NEG-C000781,CC(=O)Nc1ccc(C(=O)NCC2COc3ccccc32)cc1,train,8,0,1,210204
neg,NEG-C000783,CC(=O)Nc1ccc(C(=O)NCCc2ccc(C(=O)O)cc2)cc1,train,8,0,1,210695
neg,NEG-C000785,CC(=O)Nc1ccc(C(=O)NCc2cncc(-c3ccco3)c2)cc1,train,4,0,1,243712
neg,NEG-C000786,CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1,train,5,0,1,478192
neg,NEG-C000788,CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1,train,5,0,1,90478
neg,NEG-C000790,CC(=O)Nc1ccc(C(=O)O)c(Cl)c1,train,8,0,1,445098
neg,NEG-C000792,CC(=O)Nc1ccc(C(=O)O)nc1,train,8,0,1,438326
neg,NEG-C000793,CC(=O)Nc1ccc(C(=O)O)s1,train,8,0,1,433603
neg,NEG-C000794,CC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1,train,5,0,1,333966
neg,NEG-C000795,CC(=O)Nc1ccc(C)c(C(=O)O)c1,train,5,0,1,1865
neg,NEG-C000799,CC(=O)Nc1ccc(C2=NN(C(C)=O)C(c3cccs3)C2)cc1,train,6,0,1,167324
neg,NEG-C000800,CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1,train,8,0,1,43429
neg,NEG-C000801,CC(=O)Nc1ccc(C=NNC(=O)c2cc3ccccc3nc2C)cc1,train,8,0,1,278219
neg,NEG-C000802,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,train,8,0,1,495089
neg,NEG-C000803,CC(=O)Nc1ccc(CC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)cc1,train,5,0,1,334190
neg,NEG-C000804,CC(=O)Nc1ccc(CCc2nc3ccc(C(=O)NC(C)Cc4ccco4)cc3[nH]2)cc1,train,6,0,1,377339
neg,NEG-C000806,CC(=O)Nc1ccc(F)c(C(=O)O)c1,train,5,0,1,559972
neg,NEG-C000807,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,train,5,0,1,482816
neg,NEG-C000808,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,train,8,0,1,524691
neg,NEG-C000809,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,train,4,0,1,548832
neg,NEG-C000810,CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)cc1,train,8,0,1,379661
neg,NEG-C000811,CC(=O)Nc1ccc(NC(=O)CN(C)c2nc3c(Cl)cccc3s2)cc1,train,8,0,1,205909
neg,NEG-C000813,CC(=O)Nc1ccc(NC(=O)COCc2ccccc2)cc1,train,5,0,1,171469
neg,NEG-C000814,CC(=O)Nc1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1,train,5,0,1,96777
neg,NEG-C000820,CC(=O)Nc1ccc(NC(=O)c2oc3ccc(C)cc3c2C)cc1,train,5,0,1,246312
neg,NEG-C000821,CC(=O)Nc1ccc(NC(=S)NC(=O)C2CCCC2)cc1,train,5,0,1,102893
neg,NEG-C000823,CC(=O)Nc1ccc(NS(=O)(=O)c2ccccc2)cc1,train,5,0,1,61655
neg,NEG-C000825,CC(=O)Nc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,train,5,0,1,162442
neg,NEG-C000828,CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1,train,8,0,1,245254
neg,NEG-C000829,CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)c(N)c2)cc1N,train,13,0,2,135739
neg,NEG-C000834,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,train,8,0,1,468017
neg,NEG-C000835,CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)O)c(F)c1,train,5,0,1,1414
neg,NEG-C000836,CC(=O)Nc1ccc(S(=O)(=O)NCC2CC3CCC2C3)cc1,train,4,0,1,148452
neg,NEG-C000837,CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1,train,6,0,1,112709
neg,NEG-C000838,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,train,5,0,1,505885
neg,NEG-C000839,CC(=O)Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1,train,8,0,1,64115
neg,NEG-C000841,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccc(C)c2)cc1,train,5,0,1,131410
neg,NEG-C000842,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)O)cc1,train,5,0,1,75609
neg,NEG-C000845,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,train,8,0,1,59642
neg,NEG-C000846,CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,train,5,0,1,339812
neg,NEG-C000848,CC(=O)Nc1ccc(SCCCC(=O)N2CCN(CCc3ccccc3)CC2)nn1,train,4,0,1,344652
neg,NEG-C000849,CC(=O)Nc1ccc(Sc2ccccc2COC(C)=O)cc1,train,8,0,1,169481
neg,NEG-C000850,CC(=O)Nc1ccc2c(c1)C(=O)N(c1ccc3ccccc3c1)C2=O,train,4,0,1,481251
neg,NEG-C000851,CC(=O)Nc1ccc2c(c1)CN(C(=O)c1c(F)cccc1F)C(C(=O)N1CCCC1)C2,train,4,0,1,351952
neg,NEG-C000852,CC(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,train,8,0,1,328748
neg,NEG-C000853,CC(=O)Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1,train,5,0,1,138030
neg,NEG-C000854,CC(=O)Nc1ccc2nc(NC(=O)CCCn3cccc3)sc2c1,train,4,0,1,172309
neg,NEG-C000855,CC(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1,train,5,0,1,56712
neg,NEG-C000857,CC(=O)Nc1cccc(-c2nc(-c3cccc(-c4ccn[nH]4)c3)no2)c1,train,8,0,1,240585
neg,NEG-C000858,CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1,train,27,0,1,383813
neg,NEG-C000859,CC(=O)Nc1cccc(/C(C)=N/NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1,train,5,0,1,251262
neg,NEG-C000862,CC(=O)Nc1cccc(C(=O)O)n1,train,5,0,1,438305
neg,NEG-C000864,CC(=O)Nc1cccc(F)c1C(=O)O,train,5,0,1,559941
neg,NEG-C000865,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,train,8,0,1,483845
neg,NEG-C000866,CC(=O)Nc1cccc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1,train,8,0,1,330195
neg,NEG-C000867,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,train,6,0,1,472362
neg,NEG-C000868,CC(=O)Nc1cccc(NC(=O)C2(c3cccs3)CCCC2)c1,train,5,0,1,217140
neg,NEG-C000869,CC(=O)Nc1cccc(NC(=O)C2CC2(C)C)c1C,train,5,0,1,105665
neg,NEG-C000870,CC(=O)Nc1cccc(NC(=O)C2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)c1,train,5,0,1,368988
neg,NEG-C000871,CC(=O)Nc1cccc(NC(=O)CN2Cc3cn[nH]c3C(C)C2)c1,train,5,0,1,184565
neg,NEG-C000872,CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)Cc2ccccc2)c1,train,8,0,1,171769
neg,NEG-C000873,CC(=O)Nc1cccc(NC(=O)N2CCCN(C(=O)C(C)C)CC2)c1,train,8,0,1,235276
neg,NEG-C000874,CC(=O)Nc1cccc(NC(=O)c2cc3c(s2)CCOC3)c1,train,8,0,1,127167
neg,NEG-C000875,CC(=O)Nc1cccc(NC(=O)c2ccnc(OC3CCCC3)c2)c1,train,6,0,1,256376
neg,NEG-C000876,CC(=O)Nc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1,train,8,0,1,167287
neg,NEG-C000879,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1,train,7,0,1,478860
neg,NEG-C000880,CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O,train,8,0,1,242842
neg,NEG-C000881,CC(=O)Nc1cccc2c1ccn2CC(=O)NCCn1cccc1,train,5,0,1,218678
neg,NEG-C000883,CC(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12,train,3,0,1,275407
neg,NEG-C000884,CC(=O)Nc1ccccc1C(F)(F)C(=O)O,train,8,0,1,8979
neg,NEG-C000885,CC(=O)Nc1ccccc1CC(=O)O,train,5,0,1,1893
neg,NEG-C000886,CC(=O)Nc1ccccc1O,train,8,0,1,438869
neg,NEG-C000887,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,train,8,0,1,448233
neg,NEG-C000888,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1,train,5,0,1,543186
neg,NEG-C000889,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)Cc2c[nH]c3cc(F)ccc23)C1,train,8,0,1,286596
neg,NEG-C000891,CC(=O)Nc1cnn(C2CCN(C(=O)COc3ccc(Cl)cc3Cl)C2)c1,train,5,0,1,169979
neg,NEG-C000892,CC(=O)Nc1cnn(C2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)C2)c1,train,5,0,1,322160
neg,NEG-C000893,CC(=O)Nc1cnn(C2CCN(C(=O)Cc3ccc(F)cc3F)C2)c1,train,5,0,1,170646
neg,NEG-C000895,CC(=O)Nc1cnn(C2CCN(C(=O)c3ccncc3F)C2)c1,train,5,0,1,93106
neg,NEG-C000896,CC(=O)Nc1n[nH]c(S(=O)(=O)Cc2ccc(Br)cc2)n1,train,5,0,1,11125
neg,NEG-C000897,CC(=O)Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1,train,3,0,1,200451
neg,NEG-C000899,CC(=O)Nc1nc(C(=O)N2CCCCC2)cs1,train,8,0,1,16305
neg,NEG-C000900,CC(=O)Nc1nc(C(=O)Nc2ccc3c(c2)N(C)CC3)cs1,train,8,0,1,94047
neg,NEG-C000901,CC(=O)Nc1nc(C(=O)O)cs1,train,5,0,1,557583
neg,NEG-C000902,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1,train,8,0,1,539641
neg,NEG-C000903,CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1,train,5,0,1,65349
neg,NEG-C000905,CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)s1,train,8,0,1,85914
neg,NEG-C000906,CC(=O)Nc1nc(CC(=O)N2CCc3ccccc32)cs1,train,8,0,1,90580
neg,NEG-C000907,CC(=O)Nc1nc(CSc2ccnc3cc(Cl)ccc23)cs1,train,8,0,1,83340
neg,NEG-C000908,CC(=O)Nc1nc(CSc2nnc(-c3ccncc3)n2C)cs1,train,8,0,1,62262
neg,NEG-C000909,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1,train,8,0,1,537004
neg,NEG-C000910,CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1,train,5,0,1,338208
neg,NEG-C000911,CC(=O)Nc1ncc(S(=O)(=O)NC(=O)c2ccccc2)s1,train,16,0,1,22745
neg,NEG-C000912,CC(=O)Nc1ncc(S(=O)(=O)NCC2CC2)s1,train,8,0,1,441807
neg,NEG-C000914,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1,train,5,0,1,451319
neg,NEG-C000916,CC(=O)Nc1nnc(S(N)(=O)=O)s1,train,18,0,1,424727
neg,NEG-C000918,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,train,8,0,1,538314
neg,NEG-C000919,CC(=O)Nc1sc2c(c1C(c1ccc(OC(F)F)cc1)N1CCOCC1)CCCC2,train,5,0,1,340524
neg,NEG-C000920,CC(=O)O/N=C1/C(c2c(O)[nH]c3cc(Br)ccc23)=Nc2ccccc21,train,1,0,1,198227
neg,NEG-C000921,CC(=O)OC(C)(C)/C=C/C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C,train,5,0,1,411713
neg,NEG-C000922,CC(=O)OC(C)(C)C(=O)NCC(O)(c1ccco1)c1cccs1,train,10,0,1,141043
neg,NEG-C000927,CC(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,6,0,1,417267
neg,NEG-C000931,CC(=O)OC(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC(C)=O,train,5,0,1,493102
neg,NEG-C000932,CC(=O)OC/C(=C/C(=O)O)CCC1C(C=O)=CC(O)C2C(C)(C)CCCC12C,train,5,0,1,346356
neg,NEG-C000933,CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C,train,8,0,1,346329
neg,NEG-C000934,CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(CO)=CC[C@@H]2C(C)(C)CCC[C@@]12C,train,5,0,1,346880
neg,NEG-C000935,CC(=O)OC1C(C)C2C(OC3OC(CO)C(O)C(O)C3O)OC=C(C(=O)O)C2C1OC(=O)c1ccccc1,train,8,0,1,380398
neg,NEG-C000936,CC(=O)OC1C(C)OC(OC2C(C)OC(OC3C(C)OC(c4c(O)cc(OC5OC(CO)C(O)C5O)c(C(=O)CCc5ccc(O)cc5)c4O)C(O)C3O)C(O)C2OC(=O)/C=C/c2ccc(O)cc2)C(O)C1O,train,6,0,1,424425
neg,NEG-C000938,CC(=O)OC1C(O)C(C)=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12,train,5,0,1,347228
neg,NEG-C000939,CC(=O)OC1C(O)C(CO)OC(O)C1OC(=O)/C=C/c1ccc(O)cc1,train,5,0,1,181947
neg,NEG-C000941,CC(=O)OC1C(O)CC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C1(C)C,train,5,0,1,382002
neg,NEG-C000944,CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(C)C(O)C(O)C2O)C(OC(=O)/C=C/c2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,train,6,0,1,499303
neg,NEG-C000945,CC(=O)OC1C=C(C(=O)O)C2(CO)CCC(C)C(C)(CCc3ccoc3)C2C1,train,5,0,1,491190
neg,NEG-C000946,CC(=O)OC1CC(C)(C(=O)O)CC2C3=CC(=O)C4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC12C,train,6,0,1,422166
neg,NEG-C000948,CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C(C)(C)C1O,train,5,0,1,382015
neg,NEG-C000949,CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C(C)(C)C1O,train,4,0,1,381597
neg,NEG-C000950,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O,train,5,0,1,554542
neg,NEG-C000951,CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C(=O)O,train,3,0,1,554538
neg,NEG-C000952,CC(=O)OC1C[C@@]2(C)[C@@H](CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CNC4=O)C(C)(C)[C@@H]1O,train,5,0,1,381604
neg,NEG-C000953,CC(=O)OC1C[C@]2(C)C(O)CC(C)=C[C@H](OC(=O)c3ccc(O)cc3)C2[C@]1(O)C(C)C,train,8,0,1,371603
neg,NEG-C000954,CC(=O)OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O,train,5,0,1,156375
neg,NEG-C000956,CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,5,0,1,370991
neg,NEG-C000957,CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,train,5,0,1,392250
neg,NEG-C000959,CC(=O)OCC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O,train,5,0,1,346890
neg,NEG-C000961,CC(=O)OCC1C(=O)CC2CCCC1N2C(=S)Nc1ccccc1,train,10,0,1,224619
neg,NEG-C000962,CC(=O)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(O)C1O,train,5,0,1,415158
neg,NEG-C000965,CC(=O)OC[C@@H](COC(=O)/C=C/c1ccc(O)cc1)OC1OC(CO)C(O)C(O)C1O,train,8,0,1,297232
neg,NEG-C000968,CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1,train,7,0,1,392348
neg,NEG-C000969,CC(=O)OC[C@H](N)C(=O)O,train,5,0,1,427903
neg,NEG-C000970,CC(=O)OC[C@H]1O[C@@H](O[C@@](CC(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)(CC(C)C)C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,train,6,0,1,420777
neg,NEG-C000973,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,train,5,0,1,410945
neg,NEG-C000975,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](O)[C@@H]2OC(C)=O)[C@]4(C)O,train,5,0,1,555048
neg,NEG-C000976,CC(=O)O[C@@H]1C(=O)C(C)=C(CCC(C)CC(=O)O)[C@@]2(C)CCCC(C)(C)C12,train,5,0,1,346862
neg,NEG-C000978,CC(=O)O[C@@H]1C(O)C[C@@]2(C)C(CC[C@@H](C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C1(C)C,train,4,0,1,381593
neg,NEG-C000979,CC(=O)O[C@@H]1C2=C(O)C(=O)[C@](C)(OC(C)=O)C(=O)C2=CO[C@@]12O[C@@H](C)CC[C@H]2OC(C)=O,train,4,0,1,319044
neg,NEG-C000981,CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2[C@H](O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O,train,4,0,1,411954
neg,NEG-C000982,CC(=O)O[C@@H]1C[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C(C)(C)[C@H]1O,train,3,0,1,411940
neg,NEG-C000983,CC(=O)O[C@@H]1C[C@H](O)[C@@]23COC(O)[C@]1(C)[C@@H]2C[C@@H](O)[C@@]1(C)[C@@H]2C(=O)C[C@@H](c4ccoc4)[C@]2(C)[C@@H](OC(C)=O)C(=O)[C@@H]13,train,5,0,1,498173
neg,NEG-C000984,CC(=O)O[C@@H]1C[C@]2(C)[C@@]3(CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](OC7OC(CO)C(O)C(O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O[C@@H]7OC[C@](O)(CO)[C@H]7O)[C@H]6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CC[C@]42C)OC[C@@]12CCC(C)(C)CC23,train,4,0,1,428155
neg,NEG-C000985,CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc(O)c4c3=O)O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@@H]2O)O[C@H]1C,train,4,0,1,420079
neg,NEG-C000989,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4[C@H](O[C@H]5CC[C@@]6(C)C(CC[C@]7(C)C6CC=C6[C@@H]8CC(C)(C)CC[C@]8(C(=O)O)CC[C@]67C)[C@]5(C)CO)O[C@H](CO)[C@@H](O)[C@@H]4O)OC[C@@H](O)[C@@H]3O)O[C@H]2C)OC[C@H]1O,train,1,0,1,425879
neg,NEG-C000990,CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)O[C@H]1C,train,8,0,1,376146
neg,NEG-C000991,CC(=O)O[C@@H]1[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,train,3,0,1,431142
neg,NEG-C000994,CC(=O)O[C@@H]1[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,train,6,0,1,428139
neg,NEG-C000995,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)C23CCC4(C)C(=CCC5C6(C)CC(O)C(O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C(=O)O)C6CCC54C)C2CC(C)(C)CC3O)O[C@@H]1C,train,4,0,1,428242
neg,NEG-C000996,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,train,4,0,1,428224
neg,NEG-C000997,CC(=O)O[C@@H]1[C@H]2CC[C@H]3[C@@](C)(O)[C@@H]4C[C@H](O)C(C)(C)[C@@]4(O)[C@H](O)C[C@@]13C[C@@]2(C)O,train,7,0,1,347233
neg,NEG-C000998,CC(=O)O[C@@]1(C)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,train,5,0,1,471565
neg,NEG-C000999,CC(=O)O[C@@]12CO[C@@H]1C[C@@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,train,5,0,1,499962
neg,NEG-C001001,CC(=O)O[C@H](C[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O,train,8,0,1,381452
neg,NEG-C001002,CC(=O)O[C@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccccc1,train,9,0,1,160593
neg,NEG-C001003,CC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C,train,5,0,1,498196
neg,NEG-C001004,CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@H](C5=CC(=O)OC5O)C[C@H]5O[C@]543)[C@]21C,train,7,0,1,407122
neg,NEG-C001005,CC(=O)O[C@H]1C[C@@](O)(C(C)C)C2[C@@H](OC(=O)c3ccc(O)cc3)C[C@@]3(C)O[C@H]3C[C@]21C,train,8,0,1,371595
neg,NEG-C001006,CC(=O)O[C@H]1C[C@@](O)(C(C)C)[C@@H]2[C@@H](OC(=O)c3ccc(O)cc3)CC(C)=CC[C@@]12C,train,8,0,1,371515
neg,NEG-C001007,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](O)C(=O)[C@@]32C)/C1=C(/CCC=C(C)C)C(=O)O,train,8,0,1,409711
neg,NEG-C001008,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,train,8,0,1,554886
neg,NEG-C001009,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O,train,16,0,1,409940
neg,NEG-C001011,CC(=O)O[C@H]1[C@H](O)C[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4CC(C)(C)CC[C@]4(C(=O)O)CC[C@]23C)C1(C)C,train,3,0,1,411936
neg,NEG-C001012,CC(=O)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,train,8,0,1,409227
neg,NEG-C001013,CC(=O)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,train,6,0,1,409238
neg,NEG-C001014,CC(=O)O[C@H]1[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,train,6,0,1,417458
neg,NEG-C001015,CC(=O)O[C@H]1[C@H]2[C@H]([C@@H]3[C@@H](O)[C@@H]4[C@H]([C@H](C)C=C5OC(=O)[C@@](C)(O)[C@@]54C)[C@@]3(C)[C@H]1OC(C)=O)[C@@H](O)C(=O)[C@H]1C[C@@H]3O[C@@H]3[C@H](OC(C)=O)[C@]21C,train,8,0,1,414209
neg,NEG-C001021,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(C(=O)O)ccc21,train,13,0,1,373299
neg,NEG-C001022,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccc(C(=O)O)cc21,train,5,0,1,373307
neg,NEG-C001023,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C2c1ccccc1C(=O)O,train,8,0,1,361900
neg,NEG-C001024,CC(=O)Oc1cccc(C(=O)Nc2nnc(C3CCCC3)s2)c1,train,5,0,1,131059
neg,NEG-C001026,CC(=O)Oc1ccccc1-n1c(C)nc(=O)c(-c2ccccc2)c1C,train,2,0,1,277839
neg,NEG-C001028,CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O,train,3,0,1,67722
neg,NEG-C001029,CC(=O)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,train,6,0,1,497932
neg,NEG-C001030,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,train,18,0,1,326968
neg,NEG-C001031,CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O,train,4,0,1,401188
neg,NEG-C001032,CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)c1ccc(O)cc1)C[C@@H]1[C@@]3(C)CC[C@H](O)CC3=CC[C@]12O,train,6,0,1,400378
neg,NEG-C001034,CC(=O)c1[nH]cc(CCC(=O)O)c1CC(=O)O,train,5,0,1,15318
neg,NEG-C001035,CC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,train,5,0,1,156580
neg,NEG-C001037,CC(=O)c1c(C)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,train,5,0,1,459873
neg,NEG-C001039,CC(=O)c1c(C)cc2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,261078
neg,NEG-C001043,CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Br)ccc(Cl)c2c1=O,train,7,0,1,155804
neg,NEG-C001044,CC(=O)c1c(O)c(C(C)=O)c2oc(=O)cc(-c3ccccc3)c2c1O,train,13,0,1,239693
neg,NEG-C001045,CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N)C(=O)[C@@]12C,train,8,0,1,208542
neg,NEG-C001046,CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C,train,8,0,1,205366
neg,NEG-C001047,CC(=O)c1c(O)cc(=O)n(-c2ccccc2)c1-c1ccc(C)cc1,train,5,0,1,276965
neg,NEG-C001048,CC(=O)c1c(O)cc(O)c(C(C)=O)c1O,train,8,0,1,1045
neg,NEG-C001050,CC(=O)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,train,5,0,1,72814
neg,NEG-C001054,CC(=O)c1c[nH]c2ccccc12,train,8,0,1,9593
neg,NEG-C001056,CC(=O)c1cc(C(=O)OCC(=O)Nc2cccc(Br)c2)c2ccccn12,train,5,0,1,239744
neg,NEG-C001057,CC(=O)c1cc(C)c(O)c(CC2=C(O)C(C)OC2=O)c1O,train,5,0,1,513539
neg,NEG-C001058,CC(=O)c1cc(O)cc(O)c1,train,8,0,1,438524
neg,NEG-C001059,CC(=O)c1cc(O)ccc1O,train,5,0,1,438566
neg,NEG-C001060,CC(=O)c1cc2c(CO)cc(O)cc2oc1=O,train,8,0,1,22082
neg,NEG-C001061,CC(=O)c1ccc(C(=O)NCCn2ccc3ccoc3c2=O)cc1,train,5,0,1,204384
neg,NEG-C001062,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,train,5,0,1,516657
neg,NEG-C001063,CC(=O)c1ccc(CCNS(=O)(=O)CCc2ccccc2)s1,train,8,0,1,140815
neg,NEG-C001064,CC(=O)c1ccc(CCNS(=O)(=O)Cc2cccc(C)c2)s1,train,8,0,1,140832
neg,NEG-C001066,CC(=O)c1ccc(NC(=O)C(C)Cn2nc(C)c(C)c2C)cc1,train,8,0,1,227536
neg,NEG-C001067,CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1,train,8,0,1,537163
neg,NEG-C001072,CC(=O)c1ccc(NC(=O)c2cc(Cl)sc2Cl)cc1,train,8,0,1,54643
neg,NEG-C001073,CC(=O)c1ccc(NC(=O)c2cc(N3CCOCC3)ncn2)cc1,train,1,0,1,172538
neg,NEG-C001074,CC(=O)c1ccc(NC(=O)c2ccnc(OC3CCOCC3)c2)cc1,train,7,0,1,253055
neg,NEG-C001076,CC(=O)c1ccc(O)c(C(=O)O)c1,train,13,0,1,445918
neg,NEG-C001077,CC(=O)c1ccc(O)c(CCO)c1,train,5,0,1,502791
neg,NEG-C001078,CC(=O)c1ccc(O)c(O)c1,train,8,0,1,438549
neg,NEG-C001079,CC(=O)c1ccc(O)cc1,train,5,0,1,438479
neg,NEG-C001080,CC(=O)c1ccc(O)cc1O,train,8,0,1,438508
neg,NEG-C001081,CC(=O)c1ccc(OCC(=O)NCc2sc(-c3ccccc3C)nc2C)cc1,train,8,0,1,334089
neg,NEG-C001082,CC(=O)c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)c1,train,5,0,1,269704
neg,NEG-C001083,CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,train,13,0,1,106049
neg,NEG-C001085,CC(=O)c1ccc(S(=O)(=O)NCCn2nc(C)c(-c3ccccc3)c2C)cc1,train,8,0,1,315762
neg,NEG-C001086,CC(=O)c1ccc(Sc2ccc(Cl)cc2C(=O)O)cc1,train,10,0,2,82467
neg,NEG-C001087,CC(=O)c1ccc2[nH]cc(/C=N/NC(=O)c3ccncc3)c2c1,train,8,0,1,159981
neg,NEG-C001088,CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2,train,5,0,1,279094
neg,NEG-C001089,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1,train,8,0,1,513389
neg,NEG-C001090,CC(=O)c1cccc(NC(=O)C(C)(c2ccccc2)c2ccccc2)c1,train,3,0,1,350377
neg,NEG-C001093,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,train,8,0,1,519469
neg,NEG-C001094,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,train,8,0,1,474053
neg,NEG-C001095,CC(=O)c1cccc(NC(=O)CS(=O)(=O)c2ccc(F)cc2)c1,train,8,0,1,120924
neg,NEG-C001096,CC(=O)c1cccc(NC(=O)Cn2c(C)nc(C(C)(C)C)cc2=O)c1,train,8,0,1,262182
neg,NEG-C001097,CC(=O)c1cccc(NC(=O)Cn2cc(-c3ccc(C)cc3)c(N(C)C)n2)c1,train,5,0,1,338037
neg,NEG-C001099,CC(=O)c1cccc(NC(=O)Cn2nc(-c3ccco3)ccc2=O)c1,train,8,0,1,202168
neg,NEG-C001103,CC(=O)c1cccc(NC(=O)c2ccccc2CCc2ccccc2)c1,train,5,0,1,350364
neg,NEG-C001104,CC(=O)c1cccc(NC(=O)c2csc3c2CCC(C)C3)c1,train,8,0,1,215397
neg,NEG-C001105,CC(=O)c1cccc(NC(=S)NC(=O)c2cccs2)c1,train,8,0,1,58055
neg,NEG-C001106,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,train,8,0,1,541848
neg,NEG-C001107,CC(=O)c1cccc(S(=O)(=O)N2CC(N3C(=O)CCC3=O)C2)c1,train,5,0,1,93878
neg,NEG-C001108,CC(=O)c1cccc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)c1,train,4,0,1,183708
neg,NEG-C001109,CC(=O)c1cccc(S(=O)(=O)NCC2(c3cccs3)CC2)c1,train,8,0,1,132694
neg,NEG-C001110,CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1,train,5,0,1,543726
neg,NEG-C001111,CC(=O)c1cn(CC(=O)N[C@@H](CC(C)C)C(=O)O)c2ccccc12,train,5,0,1,224806
neg,NEG-C001112,CC(=O)c1cn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc12,train,5,0,1,308731
neg,NEG-C001113,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,train,8,0,1,475698
neg,NEG-C001114,CC(=O)c1cn(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c2ccccc12,train,5,0,1,264365
neg,NEG-C001117,CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12,train,7,0,1,383743
neg,NEG-C001118,CC(=O)c1nnc(-c2cccs2)n1Nc1ccc(I)cc1,train,4,0,1,56576
neg,NEG-C001119,CC(=O)c1sc(NC(=O)CCCSc2ccc(F)cc2)nc1C,train,8,0,1,130508
neg,NEG-C001120,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C,train,4,0,1,523636
neg,NEG-C001122,CC(=O)c1sc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)nc1C,train,8,0,1,172764
neg,NEG-C001123,CC(=O)c1sc2nc(C)c3c(c2c1N)CC(C)(O)C(C(C)=O)C3c1ccccc1,train,5,0,1,353463
neg,NEG-C001124,CC(=O)c1sc2nsc(SCCN3CCOCC3)c2c1N,train,8,0,2,46912
neg,NEG-C001125,CC(C#N)CN(C)C(=O)c1csc(Nc2cc(F)cc(F)c2)n1,train,8,0,1,87344
neg,NEG-C001126,CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O,train,5,0,1,535062
neg,NEG-C001130,CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1,train,5,0,1,510055
neg,NEG-C001132,CC(C(=O)NC(C)(C)C(=O)Nc1ccccc1)c1c(F)cccc1F,train,8,0,1,251494
neg,NEG-C001134,CC(C(=O)NC1CCCC1)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1,train,8,0,1,268330
neg,NEG-C001135,CC(C(=O)NC1CCOc2ccccc21)n1cc(Cl)cn1,train,5,0,1,92002
neg,NEG-C001136,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O,train,3,0,1,539571
neg,NEG-C001137,CC(C(=O)NCc1ccc(Cl)cc1Cl)N1C(=O)NC2(CCCC2)C1=O,train,8,0,1,173802
neg,NEG-C001138,CC(C(=O)NCc1cccc(O)c1)N1CCN(C)CC1,train,4,0,1,112250
neg,NEG-C001139,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,train,5,0,1,509373
neg,NEG-C001140,CC(C(=O)NS(C)(=O)=O)c1ccc(-c2ccc(O)c(F)c2)c(F)c1,train,8,0,1,123032
neg,NEG-C001144,CC(C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccccc1)S(C)(=O)=O,train,5,0,1,332360
neg,NEG-C001145,CC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC1CCCC1O,train,5,0,1,147750
neg,NEG-C001146,CC(C(=O)Nc1ccc(F)c(Cl)c1)N1C(=O)c2ccccc2S1(=O)=O,train,8,0,1,116894
neg,NEG-C001147,CC(C(=O)Nc1ccc(F)c(F)c1)N1CCCC(n2cccn2)C1,train,8,0,1,178910
neg,NEG-C001148,CC(C(=O)Nc1ccc(F)cc1)n1nnc2ccccc2c1=O,train,5,0,1,119275
neg,NEG-C001149,CC(C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C)c1ccccc1,train,8,0,1,176122
neg,NEG-C001152,CC(C(=O)Nc1cccc(N=Cc2c(O)ccc3ccccc23)c1)c1ccccc1,train,4,0,1,383623
neg,NEG-C001153,CC(C(=O)Nc1cccc(OC(F)F)c1)n1nc2c(cc1=O)CCC2,train,8,0,1,166416
neg,NEG-C001155,CC(C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccccc1)S(C)(=O)=O,train,5,0,1,320281
neg,NEG-C001156,CC(C(=O)Nc1ccccc1Cl)N1CCC(O)(C(N)=O)CC1,train,8,0,1,105203
neg,NEG-C001157,CC(C(=O)Nc1ccncc1)N1C(=O)C2C3CCC(O3)C2C1=O,train,8,0,1,131189
neg,NEG-C001158,CC(C(=O)Nc1cnc2c(F)cccc2c1)C1CCC(=O)N1,train,8,0,1,126412
neg,NEG-C001160,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O,train,13,0,2,505350
neg,NEG-C001161,CC(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cccc1,train,8,0,1,151374
neg,NEG-C001162,CC(C(=O)Nc1ncccc1O)n1nc(C(F)(F)F)ccc1=O,train,5,0,1,36788
neg,NEG-C001163,CC(C(=O)Nc1nnc(CCc2ccccc2)s1)n1cnnn1,train,8,0,1,64701
neg,NEG-C001164,CC(C(=O)O)C1CCC(=O)N1,train,5,0,1,431468
neg,NEG-C001165,CC(C(=O)O)C1CCC2(C)C3C(=O)C=C4C(CCC(=O)C4(C)C)C3(C)CCC12C,train,4,0,1,382436
neg,NEG-C001166,CC(C(=O)O)C1CCN(C(=O)OC(C)(C)C)CC1,train,5,0,1,53413
neg,NEG-C001171,CC(C(=O)O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1,train,8,0,1,33974
neg,NEG-C001173,CC(C(=O)O)c1ccc(C(F)(F)F)cc1,train,7,0,1,9023
neg,NEG-C001174,CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,train,5,0,1,83465
neg,NEG-C001175,CC(C(=O)O)c1cccc(C(O)c2ccccc2)c1,train,4,0,1,128996
neg,NEG-C001176,CC(C(=O)O)n1c(=O)oc2ccccc21,train,5,0,1,9978
neg,NEG-C001178,CC(C(=O)O)n1cc(Cl)cn1,train,4,0,1,430038
neg,NEG-C001179,CC(C(=O)O)n1ccc(C(F)(F)F)n1,train,8,0,1,433185
neg,NEG-C001180,CC(C(=O)O)n1ccc(C2CC2)n1,train,4,0,1,440900
neg,NEG-C001181,CC(C(=O)O)n1ccc2ccccc2c1=O,train,8,0,1,23135
neg,NEG-C001182,CC(C(=O)O)n1ccnc1-c1ccccc1,train,5,0,1,24060
neg,NEG-C001185,CC(C(=O)O)n1nc(C(F)(F)F)cc1C1CC1,train,8,0,1,1246
neg,NEG-C001186,CC(C(=O)O)n1nnnc1C(C)(C)C,train,8,0,1,436137
neg,NEG-C001189,CC(C)(/C=N/NC(=O)CSc1ccc2ccccc2n1)CN1CCCCC1=O,train,5,0,1,321928
neg,NEG-C001190,CC(C)(C#N)c1ccc(-n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)cc1,train,8,0,1,274265
neg,NEG-C001193,CC(C)(C(=O)NCc1cc2c([nH]c1=O)CCC2)c1ccccc1Br,train,5,0,1,479519
neg,NEG-C001194,CC(C)(C(=O)NCc1cccc2c1CCOC2)N1C(=O)c2ccccc2C1=O,train,5,0,1,334135
neg,NEG-C001195,CC(C)(C(=O)NCc1n[nH]c(=O)[nH]1)c1cccc(C(F)(F)F)c1,train,8,0,1,63504
neg,NEG-C001198,CC(C)(C(=O)O)C(=O)O,train,3,0,1,427857
neg,NEG-C001200,CC(C)(C(=O)O)N1CCS(=O)(=O)CC1,train,8,0,1,436310
neg,NEG-C001201,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,train,16,0,1,410979
neg,NEG-C001203,CC(C)(C(=O)O)c1csc(-c2cc(F)ccc2F)n1,train,4,0,1,36713
neg,NEG-C001204,CC(C)(C(=O)O)c1csc(I)n1,train,5,0,1,433707
neg,NEG-C001205,CC(C)(C(=O)O)n1cc(-c2ccccn2)nn1,train,8,0,1,13609
neg,NEG-C001207,CC(C)(C(=O)O)n1cccn1,train,2,0,1,557663
neg,NEG-C001208,CC(C)(C)C(=O)C(=Nc1ccc(Cl)cc1)NNc1ccc(Cl)cc1,train,5,0,1,212289
neg,NEG-C001209,CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21,train,8,0,1,403501
neg,NEG-C001210,CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,train,5,0,1,185837
neg,NEG-C001211,CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1,train,6,0,1,268549
neg,NEG-C001212,CC(C)(C)C(=O)N1CCC(C(=O)O)CC1,train,8,0,1,18843
neg,NEG-C001213,CC(C)(C)C(=O)N1CCC(Nc2cc(C(F)(F)F)ncn2)CC1,train,10,0,2,107905
neg,NEG-C001214,CC(C)(C)C(=O)N1CCCC(C(=O)O)C1,train,8,0,1,18831
neg,NEG-C001220,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1,train,8,0,1,518568
neg,NEG-C001222,CC(C)(C)C(=O)NCc1ccc(C(=O)O)cc1,train,8,0,1,47633
neg,NEG-C001225,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1,train,8,0,1,449455
neg,NEG-C001227,CC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)NC2CCCCC2)cc1,train,16,0,1,326750
neg,NEG-C001229,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,train,6,0,1,464552
neg,NEG-C001230,CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2,train,8,0,1,244189
neg,NEG-C001232,CC(C)(C)C(=O)Nc1ccncc1C(=O)O,train,8,0,1,15738
neg,NEG-C001233,CC(C)(C)C(=O)Nc1nc(-c2cc3ccccc3o2)cs1,train,4,0,1,126972
neg,NEG-C001236,CC(C)(C)C(=O)Nc1nc(Cl)c2c(I)c[nH]c2n1,train,13,0,1,12521
neg,NEG-C001237,CC(C)(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1,train,2,0,1,96948
neg,NEG-C001238,CC(C)(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1,train,5,0,1,64110
neg,NEG-C001239,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,train,37,0,1,539232
neg,NEG-C001241,CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O,train,8,0,1,32331
neg,NEG-C001243,CC(C)(C)C(NC(=O)c1cccc(=O)[nH]1)c1ccccc1,train,8,0,1,179660
neg,NEG-C001244,CC(C)(C)C(NC(=O)c1ccnc(-n2cncn2)c1)c1ccccc1,train,8,0,1,256814
neg,NEG-C001245,CC(C)(C)C(NC(=O)c1ccnc2[nH]ncc12)C(F)(F)F,train,8,0,1,43176
neg,NEG-C001246,CC(C)(C)C(NC1=NC(=S)N(CC#N)C12CCCCC2)C(Oc1ccc(Cl)cc1)n1cncn1,train,8,0,1,370064
neg,NEG-C001247,CC(C)(C)C1CCC(CC(=O)O)(n2cnnn2)CC1,train,5,0,1,53041
neg,NEG-C001248,CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,train,4,0,1,403480
neg,NEG-C001250,CC(C)(C)C1CCN(c2ncc(S(N)(=O)=O)cc2C(F)(F)F)CC1,train,6,0,1,109936
neg,NEG-C001251,CC(C)(C)C1CCc2c(sc(NC(=O)CCCC(=O)O)c2C#N)C1,train,8,0,1,230960
neg,NEG-C001252,CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)O)C1,train,8,0,1,223051
neg,NEG-C001253,CC(C)(C)C1CCc2c(sc3nc(CCC(=O)N4CCC(C(N)=O)CC4)[nH]c(=O)c23)C1,train,3,0,1,360160
neg,NEG-C001254,CC(C)(C)C1CCc2nc(NC(=O)c3cccs3)sc2C1,train,4,0,1,143161
neg,NEG-C001256,CC(C)(C)CC(=O)N1CCCC1C(=O)O,train,4,0,1,18839
neg,NEG-C001260,CC(C)(C)CC(=O)Nc1nc(CC(=O)O)cs1,train,5,0,1,17379
neg,NEG-C001264,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1,train,4,0,1,495414
neg,NEG-C001266,CC(C)(C)CC(O)CNc1ncnc2ccsc12,train,8,0,1,50430
neg,NEG-C001267,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1,train,5,0,1,549719
neg,NEG-C001270,CC(C)(C)CCS(=O)(=O)Nc1ccc([C@@H]2C[C@H]2C(=O)O)cc1,train,5,0,1,152060
neg,NEG-C001271,CC(C)(C)CNC(=O)c1ccc(C(=O)O)cc1,train,8,0,1,47649
neg,NEG-C001272,CC(C)(C)CNC(=O)c1ccc(C(=O)O)cn1,train,8,0,1,29280
neg,NEG-C001273,CC(C)(C)CNC(=O)c1ccc(C(=O)O)nc1,train,8,0,1,29272
neg,NEG-C001274,CC(C)(C)C[C@@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12,train,8,0,1,403100
neg,NEG-C001275,CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12,train,5,0,1,403108
neg,NEG-C001276,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2,train,7,0,1,549699
neg,NEG-C001279,CC(C)(C)Cc1nnc(NC(=O)CCCc2ccccc2)s1,train,5,0,1,190699
neg,NEG-C001280,CC(C)(C)Cc1noc2ncc(C(=O)O)cc12,train,8,0,1,449894
neg,NEG-C001281,CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21,train,6,0,1,369331
neg,NEG-C001282,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,train,8,0,1,530518
neg,NEG-C001283,CC(C)(C)N1CC(C(=O)O)CC1=O,train,6,0,1,442859
neg,NEG-C001284,CC(C)(C)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2F)C1,train,5,0,1,102174
neg,NEG-C001285,CC(C)(C)NC(=O)C1CCN(c2cc(C#N)c3ccccc3n2)C1,train,2,0,1,259602
neg,NEG-C001286,CC(C)(C)NC(=O)C1CCN(c2cc(C(F)(F)F)ncn2)C1,train,3,0,1,73158
neg,NEG-C001287,CC(C)(C)NC(=O)C1CCN(c2ccnc(C(F)(F)F)c2)C1,train,5,0,1,105471
neg,NEG-C001289,CC(C)(C)NC(=O)CC1(C(=O)O)CCCC1,train,8,0,1,33186
neg,NEG-C001291,CC(C)(C)NC(=O)COc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1,train,5,0,1,293311
neg,NEG-C001292,CC(C)(C)NC(=O)CSCc1cc(-c2ccc(Cl)cc2)no1,train,5,0,1,136728
neg,NEG-C001295,CC(C)(C)NC(=O)N1CCC(CNC(=O)Nc2cccs2)CC1,train,5,0,1,154290
neg,NEG-C001296,CC(C)(C)NC(=O)NC(=O)CN[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F,train,8,0,1,186113
neg,NEG-C001297,CC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1cccc(-c2ccc(OC(F)F)cc2)c1,train,8,0,1,374902
neg,NEG-C001298,CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C,train,16,0,1,397240
neg,NEG-C001299,CC(C)(C)NC(=O)Nc1cc(C(=O)O)ccc1Cl,train,8,0,1,27406
neg,NEG-C001303,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1CC(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,train,8,0,1,418073
neg,NEG-C001304,CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1,train,5,0,1,418094
neg,NEG-C001306,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,train,5,0,1,519998
neg,NEG-C001307,CC(C)(C)NC(=O)c1cccc(NC(=O)N2CCC(N3CCNC3=O)CC2)c1,train,8,0,1,300377
neg,NEG-C001308,CC(C)(C)NC(=O)c1ccccc1C(=O)O,train,8,0,1,28271
neg,NEG-C001309,CC(C)(C)NC(=O)c1csc2nc(-c3ccc(F)cc3)cn12,train,16,0,1,126641
neg,NEG-C001310,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,train,8,0,1,494329
neg,NEG-C001311,CC(C)(C)NCC(O)c1cc(O)cc(O)c1,train,5,0,1,32383
neg,NEG-C001313,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1,train,6,0,1,138912
neg,NEG-C001314,CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CCCCC3)cccc12,train,8,0,1,406592
neg,NEG-C001316,CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,train,8,0,1,548361
neg,NEG-C001317,CC(C)(C)OC(=O)C[C@@H](NC(=O)OC(C)(C)C)C(=O)O,train,5,0,1,53486
neg,NEG-C001318,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1ccccc1,train,5,0,1,109511
neg,NEG-C001320,CC(C)(C)OC(=O)N1C2CCCCC2C[C@H]1C(=O)O,train,5,0,1,78942
neg,NEG-C001323,CC(C)(C)OC(=O)N1CC(C(=O)O)C2(CCCC2)C1,train,8,0,1,78957
neg,NEG-C001325,CC(C)(C)OC(=O)N1CC(C2CC(C(=O)O)C2)C1,train,8,0,1,52570
neg,NEG-C001326,CC(C)(C)OC(=O)N1CC(F)(F)C[C@@]1(C)C(=O)O,train,8,0,1,17837
neg,NEG-C001327,CC(C)(C)OC(=O)N1CC(Nc2ccccc2NC(=O)C2CC2)C1,train,5,0,1,233281
neg,NEG-C001329,CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1,train,5,0,1,391556
neg,NEG-C001330,CC(C)(C)OC(=O)N1CC2(CCC(CC(=O)O)CC2)C1,train,5,0,1,114626
neg,NEG-C001331,CC(C)(C)OC(=O)N1CC2(CCCC2)C[C@H]1C(=O)O,train,8,0,1,78965
neg,NEG-C001332,CC(C)(C)OC(=O)N1CC2CCC(C(=O)O)(C2)C1,train,5,0,1,52565
neg,NEG-C001335,CC(C)(C)OC(=O)N1CCC(=O)C(C(=O)C(F)(F)F)C1,train,8,0,1,505919
neg,NEG-C001337,CC(C)(C)OC(=O)N1CCC(C(=O)NCC(=O)c2ccc(F)c(C(F)(F)F)c2)CC1,train,16,0,2,291875
neg,NEG-C001339,CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2N)C1,train,8,0,1,150720
neg,NEG-C001340,CC(C)(C)OC(=O)N1CCC(C(=O)O)C1C(=O)O,train,5,0,1,448418
neg,NEG-C001341,CC(C)(C)OC(=O)N1CCC(C)(C(=O)O)C(F)(F)C1,train,8,0,1,31932
neg,NEG-C001342,CC(C)(C)OC(=O)N1CCC(C[C@@H](N)C(=O)O)CC1,train,6,0,1,53621
neg,NEG-C001344,CC(C)(C)OC(=O)N1CCC(F)(F)C(C(=O)O)C1,train,8,0,1,17824
neg,NEG-C001345,CC(C)(C)OC(=O)N1CCC(F)(F)C[C@@H]1C(=O)O,train,5,0,1,17832
neg,NEG-C001346,CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncn2)CC1,train,8,0,1,76446
neg,NEG-C001347,CC(C)(C)OC(=O)N1CCC(O)(CC(=O)O)CC1,train,5,0,1,33260
neg,NEG-C001348,CC(C)(C)OC(=O)N1CCC([C@H](N)C(=O)O)CC1,train,5,0,1,33350
neg,NEG-C001350,CC(C)(C)OC(=O)N1CCC2(CC1)CC(C(=O)O)C2,train,4,0,1,78952
neg,NEG-C001351,CC(C)(C)OC(=O)N1CCC2(CC1)CC(CC(=O)O)c1ccccc12,train,8,0,1,298538
neg,NEG-C001352,CC(C)(C)OC(=O)N1CCC2(CC1)CC2C(=O)O,train,5,0,1,52578
neg,NEG-C001353,CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O,train,3,0,1,450707
neg,NEG-C001354,CC(C)(C)OC(=O)N1CCC2(CC2)C[C@H]1C(=O)O,train,5,0,1,52622
neg,NEG-C001355,CC(C)(C)OC(=O)N1CCC2(CCC(C(=O)O)CC2)C1,train,3,0,1,114621
neg,NEG-C001359,CC(C)(C)OC(=O)N1CCCC(c2ncc(-c3ccccc3)[nH]2)C1,train,8,0,1,266878
neg,NEG-C001360,CC(C)(C)OC(=O)N1CCCN(c2cc(-c3ccncc3)[nH]n2)CC1,train,8,0,1,233849
neg,NEG-C001361,CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)O,train,13,0,1,5787
neg,NEG-C001366,CC(C)(C)OC(=O)N1CCC[C@]12C[C@H]1SCC[C@H](C(=O)O)N1C2=O,train,8,0,1,152648
neg,NEG-C001367,CC(C)(C)OC(=O)N1CCN(c2ncnc3cc[nH]c23)CC1,train,8,0,1,109114
neg,NEG-C001368,CC(C)(C)OC(=O)N1CCc2[nH]nc(C(F)(F)F)c2C1,train,8,0,1,450462
neg,NEG-C001369,CC(C)(C)OC(=O)N1CCc2c(C(F)(F)F)n[nH]c2C1,train,8,0,1,450450
neg,NEG-C001370,CC(C)(C)OC(=O)N1CCc2c(cc(Cl)c(C(=O)O)c2Cl)C1,train,4,0,1,94999
neg,NEG-C001371,CC(C)(C)OC(=O)N1CCc2cc(O)ccc2C1C(=O)O,train,8,0,1,104996
neg,NEG-C001372,CC(C)(C)OC(=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1,train,4,0,1,336192
neg,NEG-C001373,CC(C)(C)OC(=O)N1CCc2cccc(C(=O)O)c21,train,5,0,1,70374
neg,NEG-C001376,CC(C)(C)OC(=O)N1CCc2nc(I)[nH]c2C1,train,8,0,1,17300
neg,NEG-C001377,CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3ccoc3)sc2C1,train,5,0,1,139390
neg,NEG-C001380,CC(C)(C)OC(=O)N1CSC(C)(C)[C@H]1C(=O)O,train,8,0,1,18947
neg,NEG-C001381,CC(C)(C)OC(=O)N1C[C@@H](C(=O)O)OC(C)(C)C1,train,5,0,1,33275
neg,NEG-C001382,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](C(=O)O)C1,train,8,0,1,504746
neg,NEG-C001383,CC(C)(C)OC(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)O,train,8,0,1,147580
neg,NEG-C001384,CC(C)(C)OC(=O)N1C[C@@H](c2ccccc2)C[C@H]1C(=O)O,train,8,0,1,147409
neg,NEG-C001385,CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(C(=O)O)N2Cc1ccccc1,train,5,0,1,231298
neg,NEG-C001386,CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](c2cccc(F)c2)C1,train,13,0,2,142099
neg,NEG-C001387,CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1,train,8,0,1,147401
neg,NEG-C001388,CC(C)(C)OC(=O)N1C[C@H](OC(F)F)C[C@@H]1C(=O)O,train,5,0,1,17845
neg,NEG-C001389,CC(C)(C)OC(=O)N1C[C@H](c2ccccc2)C[C@H]1C(=O)O,train,8,0,1,147417
neg,NEG-C001390,CC(C)(C)OC(=O)N1C[C@H]2CCC[C@@]2(C(=O)O)C1,train,5,0,1,52591
neg,NEG-C001392,CC(C)(C)OC(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)O)C2(C)C,train,8,0,1,52614
neg,NEG-C001393,CC(C)(C)OC(=O)N1Cc2[nH]nc(I)c2C1,train,10,0,2,4287
neg,NEG-C001394,CC(C)(C)OC(=O)N1Cc2[nH]ncc2[C@@H]1C(=O)O,train,8,0,1,16574
neg,NEG-C001395,CC(C)(C)OC(=O)N1Cc2ccccc2C1C(=O)O,train,5,0,1,70418
neg,NEG-C001396,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1C(=O)O,train,8,0,1,104887
neg,NEG-C001397,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O,train,5,0,1,147396
neg,NEG-C001399,CC(C)(C)OC(=O)N1Cc2ccccc2[C@@H]1C(=O)O,train,8,0,1,70410
neg,NEG-C001400,CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc(Br)cc1N,train,16,0,2,230048
neg,NEG-C001401,CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(Br)cc2[nH]1,train,8,0,1,223241
neg,NEG-C001402,CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21,train,5,0,1,78947
neg,NEG-C001403,CC(C)(C)OC(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,train,5,0,1,52609
neg,NEG-C001405,CC(C)(C)OC(=O)N1[C@H]2C[C@H]([C@H](F)C2)[C@H]1C(=O)O,train,8,0,1,31260
neg,NEG-C001406,CC(C)(C)OC(=O)N1c2ccccc2CC1C(=O)O,train,8,0,1,70402
neg,NEG-C001407,CC(C)(C)OC(=O)N1c2ccccc2CC[C@H]1C(=O)O,train,8,0,1,104866
neg,NEG-C001408,CC(C)(C)OC(=O)N1c2ccccc2C[C@H]1C(=O)O,train,8,0,1,70423
neg,NEG-C001410,CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(F)cc1F,train,8,0,1,43088
neg,NEG-C001412,CC(C)(C)OC(=O)NC(CC(=O)O)c1ccc(C#N)cc1,train,5,0,1,99559
neg,NEG-C001413,CC(C)(C)OC(=O)NC(CC(=O)O)c1ccc(F)cc1,train,5,0,1,71390
neg,NEG-C001414,CC(C)(C)OC(=O)NC(CC(=O)O)c1ccsc1,train,5,0,1,31008
neg,NEG-C001415,CC(C)(C)OC(=O)NC(CC1CCCCC1)C(=O)O,train,8,0,1,511784
neg,NEG-C001416,CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NNc1ncnc2ccccc12,train,5,0,1,367584
neg,NEG-C001417,CC(C)(C)OC(=O)NC(Cc1cccc(C#N)c1)C(=O)O,train,8,0,1,99569
neg,NEG-C001418,CC(C)(C)OC(=O)NC(Cc1cccc(F)c1)C(=O)O,train,5,0,1,71380
neg,NEG-C001419,CC(C)(C)OC(=O)NC(Cc1ccccc1F)C(=O)O,train,5,0,1,71385
neg,NEG-C001420,CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)O,train,5,0,1,48976
neg,NEG-C001421,CC(C)(C)OC(=O)NC1(C(=O)O)CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1,train,8,0,1,387202
neg,NEG-C001422,CC(C)(C)OC(=O)NC1(C(=O)O)CCc2ccccc21,train,5,0,1,104882
neg,NEG-C001424,CC(C)(C)OC(=O)NC1CCN(C(c2cccc(F)c2)c2sc3ncnn3c2O)CC1,train,8,0,1,321496
neg,NEG-C001425,CC(C)(C)OC(=O)NCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,8,0,1,356939
neg,NEG-C001426,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1,train,5,0,1,477264
neg,NEG-C001429,CC(C)(C)OC(=O)NC[C@@H](C(=O)O)c1ccccc1,train,5,0,1,74709
neg,NEG-C001431,CC(C)(C)OC(=O)N[C@@H](C(=O)O)C1CCOCC1,train,8,0,1,33280
neg,NEG-C001432,CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc2c(c1)OCO2,train,5,0,1,510458
neg,NEG-C001433,CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1cccc(F)c1,train,8,0,1,45295
neg,NEG-C001434,CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1ccccc1,train,5,0,1,74724
neg,NEG-C001437,CC(C)(C)OC(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12,train,5,0,1,148331
neg,NEG-C001438,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,train,8,0,1,137442
neg,NEG-C001439,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,train,5,0,1,494316
neg,NEG-C001440,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)O)CC1,train,8,0,1,344400
neg,NEG-C001441,CC(C)(C)OC(=O)N[C@@H](Cc1ccc(C#N)cc1)C(=O)O,train,8,0,1,99551
neg,NEG-C001442,CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(F)c1)C(=O)O,train,5,0,1,71408
neg,NEG-C001443,CC(C)(C)OC(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,train,5,0,1,74893
neg,NEG-C001445,CC(C)(C)OC(=O)N[C@@H](Cc1cccc(N)c1)C(=O)O,train,5,0,1,455223
neg,NEG-C001446,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1,train,5,0,1,299064
neg,NEG-C001447,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,74694
neg,NEG-C001449,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,train,1,0,1,504686
neg,NEG-C001450,CC(C)(C)OC(=O)N[C@H](C(=O)O)C1CCOCC1,train,5,0,1,33265
neg,NEG-C001451,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc(O)cc1,train,5,0,1,48180
neg,NEG-C001453,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccccc1,train,5,0,1,47881
neg,NEG-C001456,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C1CCCCC1,train,5,0,1,511792
neg,NEG-C001458,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1ccccc1,train,5,0,1,74719
neg,NEG-C001459,CC(C)(C)OC(=O)N[C@H](CC1CCCC1)C(=O)O,train,5,0,1,53408
neg,NEG-C001460,CC(C)(C)OC(=O)N[C@H](CC1CCCCC1)C(=O)O,train,8,0,1,511797
neg,NEG-C001461,CC(C)(C)OC(=O)N[C@H](CCC(F)(F)F)C(=O)O,train,8,0,1,5138
neg,NEG-C001463,CC(C)(C)OC(=O)N[C@H](CO)Cc1c[nH]c2ccccc12,train,4,0,1,148322
neg,NEG-C001464,CC(C)(C)OC(=O)N[C@H](Cc1cccc(C#N)c1)C(=O)O,train,5,0,1,99546
neg,NEG-C001466,CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O,train,16,0,1,415303
neg,NEG-C001469,CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1,train,8,0,1,345318
neg,NEG-C001470,CC(C)(C)OC(=O)Nc1ccc(C(F)(F)C(=O)O)cc1,train,8,0,1,43096
neg,NEG-C001471,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1,train,5,0,1,455228
neg,NEG-C001473,CC(C)(C)OC(=O)Nc1nc(=O)c2ncn(CC(=O)O)c2[nH]1,train,5,0,1,27987
neg,NEG-C001474,CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1,train,5,0,1,403218
neg,NEG-C001476,CC(C)(C)OC(=O)n1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21,train,8,0,1,408596
neg,NEG-C001477,CC(C)(C)OC[C@H](NC(=O)OC(C)(C)C)C(=O)O,train,2,0,1,33923
neg,NEG-C001478,CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1,train,5,0,1,321105
neg,NEG-C001479,CC(C)(C)S(=O)(=O)CC(=O)N1CCCC(c2n[nH]c(=O)o2)C1,train,5,0,1,52216
neg,NEG-C001480,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1,train,8,0,1,470840
neg,NEG-C001481,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,train,14,0,2,482085
neg,NEG-C001482,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1OCCOCCOCCOCCOCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,4,0,1,421578
neg,NEG-C001483,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO,train,8,0,1,314016
neg,NEG-C001484,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCOP(=O)(O)O,train,4,0,1,316064
neg,NEG-C001485,CC(C)(C)S(=O)(=O)c1ccc(C(=O)O)s1,train,8,0,1,441510
neg,NEG-C001488,CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,train,16,0,1,413764
neg,NEG-C001491,CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C#N)CC(=O)O,train,4,0,1,342827
neg,NEG-C001493,CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@H](O)[C@]213,train,5,0,1,101713
neg,NEG-C001495,CC(C)(C)c1[nH]cnc1C(=O)O,train,5,0,1,558317
neg,NEG-C001496,CC(C)(C)c1[nH]ncc1C(=O)N1CCN(c2ncnc3sccc23)CC1,train,7,0,1,226469
neg,NEG-C001498,CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1,train,2,0,1,403064
neg,NEG-C001499,CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O,train,5,0,1,231464
neg,NEG-C001500,CC(C)(C)c1cc(Br)cc([C@H](CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1,train,8,0,1,387995
neg,NEG-C001501,CC(C)(C)c1cc(C(=O)/C(C#N)=N\Nc2cccc(Cl)c2)no1,train,8,0,1,122771
neg,NEG-C001502,CC(C)(C)c1cc(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)n[nH]1,train,8,0,1,285344
neg,NEG-C001503,CC(C)(C)c1cc(C(=O)Nc2nc3ccccc3s2)ccn1,train,6,0,1,168375
neg,NEG-C001504,CC(C)(C)c1cc(C(=O)O)nn1Cc1cccnc1,train,8,0,1,68747
neg,NEG-C001505,CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O,train,16,0,1,368614
neg,NEG-C001506,CC(C)(C)c1cc(C=C(C#N)C#N)cc(Br)c1O,train,5,0,1,58535
neg,NEG-C001507,CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O,train,6,0,1,224245
neg,NEG-C001508,CC(C)(C)c1cc(CC2SC(=O)NC2=O)cc(C(C)(C)C)c1O,train,8,0,1,234187
neg,NEG-C001510,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,train,2,0,1,402872
neg,NEG-C001511,CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2cccc(F)c2)n1,train,8,0,1,390935
neg,NEG-C001512,CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2ccccc2)n1,train,8,0,1,391129
neg,NEG-C001513,CC(C)(C)c1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)on1,train,4,0,1,177352
neg,NEG-C001514,CC(C)(C)c1cc(NC(=O)c2ccnc(OCC3CC3)c2)on1,train,8,0,1,183325
neg,NEG-C001517,CC(C)(C)c1cc(OC(=O)Cc2cccc3ccccc23)ccc1O,train,5,0,1,335087
neg,NEG-C001519,CC(C)(C)c1ccc(-c2nc3nc(CNc4ccc(Br)cc4)cc(=O)n3[nH]2)cc1,train,4,0,1,333255
neg,NEG-C001520,CC(C)(C)c1ccc(-c2nnc(NC(=O)c3cccs3)s2)cc1,train,8,0,1,168613
neg,NEG-C001521,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,train,8,0,1,475508
neg,NEG-C001522,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1,train,5,0,1,547575
neg,NEG-C001524,CC(C)(C)c1ccc(C(=O)NCC2(O)CSCCSC2)cc1,train,5,0,1,195179
neg,NEG-C001525,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,train,7,0,1,539707
neg,NEG-C001526,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccs2)cc1,train,5,0,1,229681
neg,NEG-C001528,CC(C)(C)c1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1,train,7,0,1,246278
neg,NEG-C001530,CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccccn3)no2)cc1,train,5,0,1,249169
neg,NEG-C001531,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,train,4,0,1,544988
neg,NEG-C001532,CC(C)(C)c1ccc(C(=O)Nc2nnc(-c3ccco3)s2)cc1,train,4,0,1,167273
neg,NEG-C001533,CC(C)(C)c1ccc(C2(NC(=O)CN3CCS(=O)(=O)CC3)CCCC2)cc1,train,5,0,1,326649
neg,NEG-C001535,CC(C)(C)c1ccc(C2NC(=O)C(O)=C2C(=O)c2cccs2)cc1,train,8,0,1,250734
neg,NEG-C001537,CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1,train,8,0,1,378804
neg,NEG-C001539,CC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)cc2C(=O)NO)cc1,train,8,0,1,312260
neg,NEG-C001541,CC(C)(C)c1ccc(NC(=O)CSc2nccc(=O)[nH]2)cc1,train,9,0,1,137969
neg,NEG-C001542,CC(C)(C)c1ccc(NC(=O)N2CC(Cn3ccnn3)C2)cc1,train,8,0,1,190962
neg,NEG-C001543,CC(C)(C)c1ccc(NC(=O)N2CC(N3CCNC(=O)C3)C2)cc1,train,5,0,1,235186
neg,NEG-C001545,CC(C)(C)c1ccc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)cc1,train,8,0,1,357591
neg,NEG-C001547,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,train,5,0,1,546117
neg,NEG-C001548,CC(C)(C)c1ccc(NC(=O)NCC2CN(c3ccc(F)cc3)C(=O)O2)cc1,train,5,0,1,317222
neg,NEG-C001549,CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2CCCCC2)cc1,train,5,0,1,271252
neg,NEG-C001551,CC(C)(C)c1ccc(OCCNC(=S)Nc2ccccc2)cc1,train,13,0,1,264601
neg,NEG-C001552,CC(C)(C)c1ccc(Oc2nnnn2-c2ccc(C(N)=O)cc2)cc1,train,10,0,1,214990
neg,NEG-C001554,CC(C)(C)c1ccc(S(=O)(=O)NC(=O)C2CC=CCC2)s1,train,6,0,1,109437
neg,NEG-C001556,CC(C)(C)c1ccc(S(=O)(=O)NCC2(O)CCC2)cc1,train,5,0,1,113267
neg,NEG-C001560,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1,train,10,0,1,332335
neg,NEG-C001561,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1,train,5,0,1,178102
neg,NEG-C001562,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc3ccccc3c2)cc1,train,4,0,1,285632
neg,NEG-C001564,CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,train,5,0,1,370173
neg,NEG-C001565,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,train,8,0,1,530541
neg,NEG-C001566,CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1,train,6,0,1,350613
neg,NEG-C001567,CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1,train,8,0,1,193285
neg,NEG-C001568,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,train,8,0,1,455524
neg,NEG-C001573,CC(C)(C)c1csc(NC(=O)C2C3CCC(O3)C2C(=O)O)n1,train,5,0,1,106062
neg,NEG-C001575,CC(C)(C)c1csc(NC(=O)CS(=O)(=O)c2ccccc2)n1,train,8,0,1,99436
neg,NEG-C001576,CC(C)(C)c1csc(NC(=O)CSc2nnc(N)s2)n1,train,8,0,1,16804
neg,NEG-C001577,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,train,8,0,1,497338
neg,NEG-C001578,CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1,train,21,0,1,349001
neg,NEG-C001580,CC(C)(C)c1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1,train,6,0,1,203674
neg,NEG-C001585,CC(C)(C)c1ncsc1C(=O)O,train,5,0,1,435467
neg,NEG-C001588,CC(C)(C)c1nnc(NC(=O)c2sccc2Br)s1,train,5,0,1,12380
neg,NEG-C001589,CC(C)(C)c1nnc(SCC(=O)c2ccccc2)n(N)c1=O,train,4,0,1,100274
neg,NEG-C001590,CC(C)(C)c1nnc2ccc(C(=O)O)cn12,train,5,0,1,14339
neg,NEG-C001591,CC(C)(C)c1nsc(NC(=O)NCc2cccnc2)n1,train,7,0,1,47577
neg,NEG-C001592,CC(C)(C)c1nsc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)n1,train,5,0,1,51508
neg,NEG-C001593,CC(C)(C)c1nsc(NC(=O)c2ccccc2Br)n1,train,8,0,1,41019
neg,NEG-C001594,CC(C)(C)c1nsc(NCC2(O)CCCC2)n1,train,8,0,1,33063
neg,NEG-C001595,CC(C)(C)c1ocnc1C(=O)O,train,5,0,1,435491
neg,NEG-C001596,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,train,8,0,1,464851
neg,NEG-C001597,CC(C)(C)n1cc(C(=O)NS(=O)(=O)C2CCCOC2)cn1,train,8,0,1,52149
neg,NEG-C001598,CC(C)(C)n1cc(CN(Cc2cn(CC(=O)O)nn2)Cc2cn(C(C)(C)C)nn2)nn1,train,8,0,1,272266
neg,NEG-C001599,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,train,8,0,1,460366
neg,NEG-C001600,CC(C)(C)n1cc(NC(=O)N2CCS(=O)(=O)CC2)cn1,train,8,0,1,32684
neg,NEG-C001601,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,train,3,0,1,484394
neg,NEG-C001602,CC(C)(C)n1nc(Cc2ccccc2O)c2c(N)ncnc21,train,5,0,1,139853
neg,NEG-C001604,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,train,8,0,1,510264
neg,NEG-C001606,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,train,8,0,1,472652
neg,NEG-C001609,CC(C)(CC(=O)O)C(=O)O,train,6,0,1,428571
neg,NEG-C001610,CC(C)(CC(=O)O)CC(=O)Nc1ccc2oc3c(c2c1)CCCC3,train,8,0,1,263432
neg,NEG-C001612,CC(C)(CC(=O)O)CC(=O)O,train,8,0,1,431802
neg,NEG-C001613,CC(C)(CC(N)=O)NC(=O)c1ccc(C(=O)O)cc1,train,5,0,1,45587
neg,NEG-C001615,CC(C)(CCC(=O)O)NC(=O)COc1ccc([N+](=O)[O-])cc1,train,8,0,1,454749
neg,NEG-C001618,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O,train,8,0,1,530876
neg,NEG-C001619,CC(C)(CNC(=O)c1cccc(F)c1)CNC(=O)c1cccc(F)c1,train,6,0,1,251527
neg,NEG-C001620,CC(C)(CNC(=O)c1ccccc1F)CNC(=O)c1ccccc1F,train,5,0,1,251520
neg,NEG-C001621,CC(C)(CNS(=O)(=O)CCC(F)(F)F)c1ccsc1,train,8,0,1,17229
neg,NEG-C001623,CC(C)(CO)C(O)C(=O)NCCCO,train,13,0,1,443566
neg,NEG-C001625,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO,train,5,0,1,347393
neg,NEG-C001626,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O,train,23,0,1,443411
neg,NEG-C001627,CC(C)(CO)[C@@H](O)C(=O)NCCCO,train,13,0,1,443561
neg,NEG-C001628,CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO,train,10,0,1,385622
neg,NEG-C001629,CC(C)(COCc1ccccc1)NC(=O)Nc1ccc(=O)n(Cc2ccccc2)c1,train,4,0,1,368048
neg,NEG-C001630,CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O,train,5,0,1,482402
neg,NEG-C001631,CC(C)(C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2O1)C(=O)O,train,8,0,1,390956
neg,NEG-C001632,CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1,train,5,0,1,369245
neg,NEG-C001633,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,train,5,0,1,462366
neg,NEG-C001637,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O,train,7,0,1,497819
neg,NEG-C001638,CC(C)(NC(=O)C(F)(F)F)C(=O)N1CCC(O)(Cc2ccccn2)CC1,train,8,0,1,186121
neg,NEG-C001639,CC(C)(NC(=O)C1CSc2ccccc21)C(=O)O,train,8,0,1,44533
neg,NEG-C001641,CC(C)(NC(=O)Nc1ccccc1)C(=O)O,train,5,0,1,15728
neg,NEG-C001642,CC(C)(NC(=O)c1ccc(C(=O)O)cn1)C(N)=O,train,8,0,1,504432
neg,NEG-C001643,CC(C)(NC(=O)c1ccc(C(F)F)c(F)c1)C1CCOCC1,train,8,0,1,463152
neg,NEG-C001645,CC(C)(NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O,train,7,0,1,171580
neg,NEG-C001647,CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O,train,5,0,1,65434
neg,NEG-C001649,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,train,5,0,1,511819
neg,NEG-C001650,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,train,8,0,1,515177
neg,NEG-C001651,CC(C)(Nc1ccc(Cl)cc1)C(=O)O,train,7,0,1,2374
neg,NEG-C001652,CC(C)(O)/C=C1/C(=O)C(C)(C)C(=O)C(C)(C)C1(O)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,396031
neg,NEG-C001654,CC(C)(O)C(C)(C)NC(=O)Cc1noc2ccccc12,train,5,0,1,105768
neg,NEG-C001655,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1,train,8,0,1,510762
neg,NEG-C001657,CC(C)(O)C1CC=C(C(=O)OC[C@H]2O[C@@H](Oc3cc(C(=O)O)cc(O)c3O)[C@H](O)[C@@H](O)[C@@H]2O)CC1,train,6,0,1,359412
neg,NEG-C001660,CC(C)(O)C1CCCN1C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,train,5,0,1,139058
neg,NEG-C001661,CC(C)(O)C1Oc2cc3c(cc2C1O)C(=O)CC(c1ccc(O)cc1)O3,train,5,0,1,283982
neg,NEG-C001662,CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21,train,8,0,1,384438
neg,NEG-C001663,CC(C)(O)CC(O)c1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)OC1OC=CC41O,train,8,0,1,332206
neg,NEG-C001666,CC(C)(O)CCc1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)OC1OC=CC41O,train,5,0,1,332196
neg,NEG-C001667,CC(C)(O)CNC(=O)c1ccc(Cl)c2occc12,train,5,0,1,41317
neg,NEG-C001668,CC(C)(O)CNS(=O)(=O)c1ccc(C#N)cc1NCc1ccn[nH]1,train,8,0,1,104092
neg,NEG-C001669,CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1,train,26,0,2,243327
neg,NEG-C001670,CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1,train,5,0,1,316963
neg,NEG-C001672,CC(C)(O)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)C[C@H]3O[C@]34C(=O)O[C@H]2[C@]14C,train,8,0,1,101695
neg,NEG-C001673,CC(C)(O)[C@H](F)CNC(=O)c1cnc(Cl)cc1Cl,train,8,0,1,13956
neg,NEG-C001674,CC(C)(O)[C@H](O)Cc1cc2ccc(=O)oc2cc1O,train,8,0,1,67738
neg,NEG-C001675,CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccn1,train,5,0,1,369599
neg,NEG-C001676,CC(C)(O)c1ccc2c(c1)C(=O)C[C@H]1[C@](C)(C(=O)O)CCC[C@]21C,train,5,0,1,297276
neg,NEG-C001677,CC(C)(O)c1ccc2c(c1)C(O)CC1C(C)(C(=O)O)CCCC21C,train,5,0,1,299745
neg,NEG-C001679,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,train,11,0,1,555229
neg,NEG-C001681,CC(C)(O)c1nc(-c2cccc(CNC(=O)c3cnc(-c4ccccn4)nc3)c2)no1,train,8,0,1,332069
neg,NEG-C001682,CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O,train,3,0,1,252580
neg,NEG-C001683,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,5,0,1,413104
neg,NEG-C001686,CC(C)(Oc1cc2c(cc1-c1cncc(C#N)c1)CCO2)C(=O)O,train,5,0,1,204307
neg,NEG-C001687,CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1cccnc1,train,5,0,1,512856
neg,NEG-C001688,CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O,train,20,0,1,161503
neg,NEG-C001691,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,train,13,0,1,251455
neg,NEG-C001692,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC(O)c1ccc(-c2ccsc2)o1,train,5,0,1,538232
neg,NEG-C001693,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCC(O)c1ccco1,train,5,0,1,178785
neg,NEG-C001694,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCn1ccnc1,train,5,0,1,141305
neg,NEG-C001695,CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1,train,5,0,1,493523
neg,NEG-C001696,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,train,18,0,1,1207
neg,NEG-C001699,CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1,train,5,0,1,555395
neg,NEG-C001700,CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O,train,8,0,1,404546
neg,NEG-C001701,CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O,train,5,0,1,275448
neg,NEG-C001702,CC(C)(c1ccccc1)c1nnc(NC(=O)C2CC23CCNCC3)s1,train,4,0,1,265824
neg,NEG-C001703,CC(C)(c1ccccc1)c1nnc(NC(=O)N2CCCC(CO)C2)s1,train,8,0,1,231487
neg,NEG-C001706,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(c2=O)C=CC=CO1,train,4,0,1,221130
neg,NEG-C001708,CC(C)=CC1C(C(=O)NC2CC(C(=O)O)C2)C1(C)C,train,8,0,1,113184
neg,NEG-C001710,CC(C)=CCC/C(=C/CC/C(C)=C/CC/C(C)=C/CO)C(=O)O,train,2,0,1,301932
neg,NEG-C001712,CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)c(Cl)c(C)c(C=O)c1O,train,8,0,1,359508
neg,NEG-C001714,CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc2c(c1O)CN(C(CCC(=O)O)C(=O)O)C2=O,train,5,0,1,400621
neg,NEG-C001718,CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,327468
neg,NEG-C001719,CC(C)=CCC/C(C)=C/COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1,train,8,0,1,354239
neg,NEG-C001720,CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)O)(C3=O)[C@@]14O2,train,8,0,1,417968
neg,NEG-C001721,CC(C)=CCC/C(C)=C/Cc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O,train,6,0,1,379321
neg,NEG-C001722,CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)c(O)c1)O2,train,5,0,1,550572
neg,NEG-C001723,CC(C)=CCC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)[C@H](O)[C@@H](c1ccc(O)cc1)O2,train,5,0,1,550562
neg,NEG-C001724,CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O,train,8,0,1,379337
neg,NEG-C001726,CC(C)=CCC/C(C)=C/Cc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,train,8,0,1,377748
neg,NEG-C001727,CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O,train,5,0,1,479966
neg,NEG-C001729,CC(C)=CCC/C(C)=C/Cc1ccc(O)c(C(=O)c2c(O)cc(C=O)cc2C(=O)O)c1O,train,5,0,1,377958
neg,NEG-C001730,CC(C)=CCC1(CC=C(C)C)C(=O)C(O)=C(O)C1=O,train,8,0,1,107551
neg,NEG-C001731,CC(C)=CCC1=C(O)c2ccccc2C(=O)C1=O,train,13,0,1,456688
neg,NEG-C001732,CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2ccccc23)O1,train,3,0,1,547274
neg,NEG-C001733,CC(C)=CCCC1(C)Oc2cc3c(c4c2C2C(O4)C(C)(O)CCC21)CN(C(CCC(=O)O)C(=O)O)C3=O,train,5,0,1,400177
neg,NEG-C001734,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)C[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,train,4,0,1,556303
neg,NEG-C001735,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,train,3,0,1,426646
neg,NEG-C001736,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,train,3,0,1,426637
neg,NEG-C001737,CC(C)=CCC[C@]1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)O[C@]12C(=C[C@@H]4C[C@H]1C(C)(C)O[C@@]2(C/C=C(/C)C(=O)O)C4=O)C3=O,train,4,0,1,555732
neg,NEG-C001738,CC(C)=CCNc1ncnc2nc[nH]c12,train,5,0,1,3381
neg,NEG-C001740,CC(C)=CCOc1c2occc2cc2ccc(=O)oc12,train,8,0,1,121948
neg,NEG-C001741,CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1,train,16,0,1,394206
neg,NEG-C001744,CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O,train,13,0,1,377818
neg,NEG-C001745,CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c([C@H]3C=C(C)C[C@@H](c4ccc(O)cc4O)[C@@H]3C(=O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O,train,8,0,1,419439
neg,NEG-C001746,CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3,train,8,0,1,376352
neg,NEG-C001749,CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O,train,6,0,1,354292
neg,NEG-C001750,CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)cccc3c(=O)c2c1O,train,6,0,1,354252
neg,NEG-C001751,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O,train,4,0,1,377861
neg,NEG-C001753,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(=O)c2c1O,train,6,0,1,377842
neg,NEG-C001755,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12,train,6,0,1,278861
neg,NEG-C001756,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,train,8,0,1,537864
neg,NEG-C001757,CC(C)=CCc1c(O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12,train,8,0,1,386516
neg,NEG-C001758,CC(C)=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,train,6,0,1,278867
neg,NEG-C001759,CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O,train,4,0,1,283903
neg,NEG-C001760,CC(C)=CCc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1)[C@H](O)C2=O,train,5,0,1,283967
neg,NEG-C001761,CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O,train,8,0,1,283946
neg,NEG-C001762,CC(C)=CCc1c(O)cc2oc3cc(C)cc(O)c3c2c1C,train,5,0,1,534098
neg,NEG-C001764,CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,train,6,0,1,278855
neg,NEG-C001765,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,train,4,0,1,537859
neg,NEG-C001767,CC(C)=CCc1c(O)ccc(C(=O)CCc2ccc(O)cc2)c1O,train,8,0,1,288326
neg,NEG-C001769,CC(C)=CCc1c(O)ccc2c1OC[C@H](c1ccc(O)cc1O)C2,train,5,0,1,288321
neg,NEG-C001770,CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O,train,8,0,1,283859
neg,NEG-C001771,CC(C)=CCc1c(O)ccc2ccc(=O)oc12,train,8,0,1,62381
neg,NEG-C001772,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc12,train,8,0,1,410827
neg,NEG-C001775,CC(C)=CCc1c2c(c(O)c3c1OC1Oc4cc(O)ccc4C1(O)C3=O)C=CC(C)(C)O2,train,5,0,1,376425
neg,NEG-C001776,CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@@H]5C[C@H]1C(C)(C)O[C@@]4(C/C=C(/C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,train,5,0,1,554636
neg,NEG-C001780,CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)ccc1O,train,5,0,1,377797
neg,NEG-C001782,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,train,6,0,1,537853
neg,NEG-C001783,CC(C)=CCc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,train,7,0,1,278772
neg,NEG-C001784,CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)cc1O,train,8,0,1,283922
neg,NEG-C001785,CC(C)=CCc1cc(C(=O)O)cc(CCC(C)C(=O)/C=C/C(C)(C)O)c1O,train,5,0,1,345597
neg,NEG-C001786,CC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O,train,8,0,1,283938
neg,NEG-C001787,CC(C)=CCc1cc(C2CC(=O)c3ccc(O)cc3O2)ccc1O,train,5,0,1,283907
neg,NEG-C001788,CC(C)=CCc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(CC=C(C)C)c1C(O)C(=O)O,train,5,0,1,372306
neg,NEG-C001789,CC(C)=CCc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,5,0,1,346230
neg,NEG-C001791,CC(C)=CCc1cc2c(=O)cc(-c3ccc(O)cc3)oc2cc1O,train,5,0,1,278779
neg,NEG-C001792,CC(C)=CCc1cc2c(cc1O)O[C@H](c1ccc(O)cc1)CC2=O,train,8,0,1,283851
neg,NEG-C001793,CC(C)=CCc1cc2c(cc1O)oc(=O)c1c3ccc(O)cc3oc21,train,8,0,1,275929
neg,NEG-C001794,CC(C)=CCc1cc2ccc(=O)oc2cc1O,train,8,0,1,62345
neg,NEG-C001795,CC(C)=CCc1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)O)c1O,train,8,0,1,288380
neg,NEG-C001796,CC(C)=C[C@@H]1CO[C@]23C[C@]4(CO2)[C@H](CC[C@@H]2[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](COS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,train,4,0,1,422993
neg,NEG-C001799,CC(C)C(=O)N1CCC(C(=O)N(CC(=O)O)Cc2ccccc2)CC1,train,8,0,1,268496
neg,NEG-C001801,CC(C)C(=O)N1CCC(C(=O)O)CC1,train,7,0,1,5677
neg,NEG-C001803,CC(C)C(=O)N1CCCC1C(=O)O,train,8,0,1,442895
neg,NEG-C001806,CC(C)C(=O)N1CCCN(C(=O)c2cccc(C(=O)O)c2)CC1,train,8,0,1,187029
neg,NEG-C001808,CC(C)C(=O)N1CCCc2ccc(NC(=O)c3ccco3)cc21,train,4,0,1,217386
neg,NEG-C001810,CC(C)C(=O)N1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1,train,5,0,1,141614
neg,NEG-C001813,CC(C)C(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1,train,4,0,1,147763
neg,NEG-C001815,CC(C)C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,train,13,0,1,255583
neg,NEG-C001817,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,train,13,0,1,538655
neg,NEG-C001818,CC(C)C(=O)NCCNC(=O)C1CCCN(C(=O)Nc2ccccc2F)C1,train,8,0,1,269982
neg,NEG-C001819,CC(C)C(=O)Nc1c(-c2ccccc2)c(=O)c2ccccc2n1C,train,6,0,1,282258
neg,NEG-C001821,CC(C)C(=O)Nc1cc(C(=O)NCc2ccccc2)ccn1,train,5,0,1,175275
neg,NEG-C001822,CC(C)C(=O)Nc1cc(C(=O)O)c(F)cc1F,train,8,0,1,11313
neg,NEG-C001825,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,train,4,0,1,491320
neg,NEG-C001827,CC(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1,train,5,0,1,12647
neg,NEG-C001828,CC(C)C(=O)Nc1ccc(NC(=O)N2CCN(Cc3nccn3C)CC2)cc1,train,5,0,1,299565
neg,NEG-C001829,CC(C)C(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOC(c3ccccc3)C2)cc1,train,6,0,1,359608
neg,NEG-C001831,CC(C)C(=O)Nc1cccc(C(=O)OCc2ccc(Cl)c(Cl)c2)c1,train,8,0,1,205570
neg,NEG-C001835,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,train,5,0,1,452559
neg,NEG-C001840,CC(C)C(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1,train,5,0,1,60246
neg,NEG-C001841,CC(C)C(=O)Nc1ncccc1C(=O)NC1CN(C(=O)OC(C)(C)C)C1,train,8,0,1,235410
neg,NEG-C001842,CC(C)C(=O)OC(C(=O)O)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O,train,7,0,1,417139
neg,NEG-C001844,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@](C)(F)[C@@H]1OC(=O)C(C)C,train,5,0,1,531638
neg,NEG-C001845,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,train,16,0,1,452578
neg,NEG-C001847,CC(C)C(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2C(C)C,train,6,0,1,370810
neg,NEG-C001848,CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12,train,5,0,1,552864
neg,NEG-C001849,CC(C)C(C#N)O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,4,0,1,154743
neg,NEG-C001850,CC(C)C(C(=O)N1CCC(C)(C(=O)O)C1)N1C(=O)c2ccccc2C1=O,train,8,0,1,259343
neg,NEG-C001851,CC(C)C(C(=O)N1CCCC1C(=O)O)N(C)C(=O)C(O)Cc1ccccc1,train,8,0,1,299056
neg,NEG-C001852,CC(C)C(C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,train,12,0,1,398444
neg,NEG-C001854,CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1,train,5,0,1,63036
neg,NEG-C001855,CC(C)C(C(=O)O)N1C(=O)/C(=C\c2ccc(Br)cc2)SC1=S,train,5,0,1,86692
neg,NEG-C001857,CC(C)C(C(=O)O)N1CCCC1=O,train,3,0,1,442891
neg,NEG-C001859,CC(C)C(C(=O)O)c1ncn[nH]1,train,5,0,1,431271
neg,NEG-C001860,CC(C)C(C(=O)O)n1ccnc1,train,5,0,1,558323
neg,NEG-C001861,CC(C)C(C(=O)O)n1cnc2cc(F)c(F)cc21,train,8,0,1,23561
neg,NEG-C001862,CC(C)C(C(=O)O)n1cnc2ccccc21,train,8,0,1,449813
neg,NEG-C001863,CC(C)C(C)(C)NC(=O)CN1Cc2c(cnn2-c2ccccc2)C1=O,train,5,0,1,264907
neg,NEG-C001864,CC(C)C(C)(C)S(=O)(=O)Cc1cc(C(F)(F)F)nn1C,train,5,0,1,31940
neg,NEG-C001865,CC(C)C(C)(NC(=O)c1cccnc1)C(=O)O,train,8,0,1,29288
neg,NEG-C001866,CC(C)C(C)(O)CNS(=O)(=O)c1cnn(CC(=O)O)c1,train,8,0,1,18738
neg,NEG-C001867,CC(C)C(C)C(=O)NC1(C(=O)O)CCC1,train,8,0,1,18851
neg,NEG-C001871,CC(C)C(Cn1ccnn1)NC(=O)Cn1ccc2ccccc21,train,8,0,1,184346
neg,NEG-C001872,CC(C)C(NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCCCC1,train,4,0,1,372439
neg,NEG-C001874,CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,train,5,0,1,285258
neg,NEG-C001875,CC(C)C(NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(O)cc1,train,5,0,1,343419
neg,NEG-C001876,CC(C)C(NC(=O)N1CCN(c2ncccn2)CC1)C(=O)O,train,5,0,1,77292
neg,NEG-C001877,CC(C)C(NC(=O)[C@H]1CCCC(=O)N1)c1nnc2ccccn12,train,5,0,1,146367
neg,NEG-C001878,CC(C)C(NC(=O)c1cc2ccccc2cc1O)C(=O)O,train,5,0,1,132748
neg,NEG-C001879,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1,train,8,0,1,529209
neg,NEG-C001882,CC(C)C(NC(=O)c1cccc(=O)n1C)c1nc(C2CC2)no1,train,8,0,1,143561
neg,NEG-C001885,CC(C)C(NC(=O)c1ccccc1-n1cnnn1)c1nc2ccccc2n1C(C)C,train,8,0,1,340201
neg,NEG-C001886,CC(C)C(NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C,train,8,0,1,314247
neg,NEG-C001888,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1,train,8,0,1,450509
neg,NEG-C001890,CC(C)C(O)(CO)CCO[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,532232
neg,NEG-C001891,CC(C)C(O)CCCCCC1OCC2=C1C(=O)OC2,train,5,0,1,114178
neg,NEG-C001892,CC(C)C(Oc1ccc(Br)cc1)c1noc(Cn2cnnn2)n1,train,5,0,1,62766
neg,NEG-C001893,CC(C)C/C(=N\NC(=O)C1CC1c1ccccc1)c1ccccc1,train,5,0,1,317348
neg,NEG-C001894,CC(C)C1(C(=O)O)CCN(S(=O)(=O)c2cccs2)C1,train,8,0,1,31018
neg,NEG-C001895,CC(C)C1(C(=O)O)CNC(=O)C1,train,5,0,1,501639
neg,NEG-C001896,CC(C)C1(CNC(=O)Nc2cc(=O)n(C)cc2Br)CC1,train,5,0,1,75009
neg,NEG-C001897,CC(C)C1(O)NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(C)(C)NC32)n2c1nc1ccccc1c2=O,train,5,0,1,392833
neg,NEG-C001898,CC(C)C1=CC2=CCC3[C@](C)(CCC[C@@]3(C)C(=O)O)C2CC1=O,train,3,0,1,540713
neg,NEG-C001899,CC(C)C1C(=O)NCCN1C(=O)Cn1cnnn1,train,4,0,1,5421
neg,NEG-C001900,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1,train,8,0,1,454506
neg,NEG-C001901,CC(C)C1CC(CC(=O)NS(=O)(=O)c2cnn3c2OCCC3)CCO1,train,8,0,1,153668
neg,NEG-C001902,CC(C)C1CC(NC(=O)c2[nH]ncc2C(F)(F)F)C1,train,8,0,1,29044
neg,NEG-C001903,CC(C)C1CCC(C(=O)NCCc2nnc3c(=O)[nH]ccn23)CC1,train,5,0,1,194960
neg,NEG-C001905,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,train,5,0,1,491335
neg,NEG-C001907,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cnn(C)c2)CC1,train,5,0,1,360097
neg,NEG-C001908,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2nncs2)CC1,train,8,0,1,324220
neg,NEG-C001910,CC(C)C1CCC(CO)=CC1/C=C(\CO)C(=O)OCC1(O)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21,train,8,0,1,404303
neg,NEG-C001913,CC(C)C1CN(C(C)C(=O)NCc2ccc(C(=O)O)cc2)CCO1,train,5,0,1,234853
neg,NEG-C001914,CC(C)C1NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(Cc4ccccc4)NC32)NC1=O,train,5,0,1,378956
neg,NEG-C001916,CC(C)CC(=O)C(=O)O,train,2,0,1,557390
neg,NEG-C001917,CC(C)CC(=O)N1CCc2cc(CNC(=O)c3ccnn3C)ccc21,train,8,0,2,265224
neg,NEG-C001918,CC(C)CC(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2,train,5,0,1,218200
neg,NEG-C001920,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,train,5,0,1,542376
neg,NEG-C001922,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,train,5,0,1,463515
neg,NEG-C001923,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,train,5,0,1,538412
neg,NEG-C001925,CC(C)CC(=O)Nc1cccc(-c2nn3cnnc3s2)c1,train,8,0,1,64585
neg,NEG-C001928,CC(C)CC(=O)Nc1nc(-c2ccc(Br)cc2)ns1,train,17,0,1,41035
neg,NEG-C001930,CC(C)CC(=O)c1c(O)cc(O)cc1O,train,8,0,1,504620
neg,NEG-C001931,CC(C)CC(=O)c1c(O)cc2c(c1O)C(CC(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O,train,5,0,1,388949
neg,NEG-C001933,CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O,train,5,0,1,495076
neg,NEG-C001934,CC(C)CC(C(=O)NCCCc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,train,8,0,1,368848
neg,NEG-C001935,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,train,7,0,1,475479
neg,NEG-C001938,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,train,7,0,1,548724
neg,NEG-C001939,CC(C)CC(C(=O)Nc1cccc(-c2ncn[nH]2)c1)n1cccc1,train,8,0,1,222016
neg,NEG-C001940,CC(C)CC(C(=O)Nc1n[nH]c(-c2cccs2)n1)n1cccc1,train,8,0,1,140405
neg,NEG-C001941,CC(C)CC(C(=O)Nc1nc(-c2ccccc2)cs1)N1C(=O)c2ccccc2C1=O,train,8,0,1,349977
neg,NEG-C001943,CC(C)CC(C(=O)Nc1nc(CC(N)=O)cs1)n1cccc1,train,8,0,1,106411
neg,NEG-C001944,CC(C)CC(C(=O)O)N(Cc1ccccc1)Cc1ccccc1,train,8,0,1,295839
neg,NEG-C001945,CC(C)CC(C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O,train,8,0,1,91777
neg,NEG-C001947,CC(C)CC(C)OC(=O)NC(C)c1nnc2c(=O)[nH]ccn12,train,8,0,1,77234
neg,NEG-C001948,CC(C)CC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F,train,8,0,1,141732
neg,NEG-C001950,CC(C)CC(C1=C(O)C(C)(C)C(=O)C(C)(C)C1=O)c1c(O)cc(O)c(C(=O)C(C)C)c1O,train,8,0,1,382007
neg,NEG-C001952,CC(C)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1,train,1,0,1,236515
neg,NEG-C001953,CC(C)CC(CO)NC(=O)c1cc(Cl)cc(Cl)c1,train,8,0,1,46414
neg,NEG-C001955,CC(C)CC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O,train,8,0,1,146076
neg,NEG-C001956,CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,train,5,0,1,316084
neg,NEG-C001957,CC(C)CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1nc(-c2ncn[nH]2)no1,train,8,0,1,354055
neg,NEG-C001958,CC(C)CC(NC(=O)Nc1ccccc1)c1nnc2ccccn12,train,5,0,1,222037
neg,NEG-C001959,CC(C)CC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,train,5,0,1,285263
neg,NEG-C001960,CC(C)CC(NC(=O)c1cc2ccccc2c(=O)s1)c1nnc2ccccn12,train,5,0,1,308996
neg,NEG-C001961,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,train,5,0,1,471313
neg,NEG-C001962,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O,train,5,0,1,144791
neg,NEG-C001964,CC(C)CC(NC(=O)c1ccc(F)c(F)c1)C(=O)O,train,8,0,1,43056
neg,NEG-C001965,CC(C)CC(NC(=O)c1ccccc1)C(=O)O,train,5,0,1,47696
neg,NEG-C001967,CC(C)CC(NC(=O)c1nc(SCc2ccccc2)ncc1Cl)C(=O)O,train,8,0,1,216236
neg,NEG-C001970,CC(C)CC(O)CNS(=O)(=O)c1sncc1Br,train,8,0,1,442681
neg,NEG-C001971,CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C,train,8,0,1,401028
neg,NEG-C001972,CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1CCC(C)(O)C2CC(C(C)(C)O)CCC12C,train,4,0,1,401182
neg,NEG-C001973,CC(C)CC1(C(=O)O)COC1,train,5,0,1,436158
neg,NEG-C001974,CC(C)CC1(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)CC(=O)OC(C(=O)O)CC(=O)OCC2OC(O1)C(OC(=O)/C=C/c1ccc(O)cc1)C(O)C2O,train,6,0,1,419588
neg,NEG-C001975,CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1,train,8,0,1,369016
neg,NEG-C001977,CC(C)CC1C(=O)NCCN1C(=O)c1cc(C(C)C)[nH]c(=O)c1,train,5,0,1,194431
neg,NEG-C001978,CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1,train,8,0,1,519103
neg,NEG-C001979,CC(C)CC1CC(C(=O)O)CC(=O)N1,train,6,0,1,5663
neg,NEG-C001980,CC(C)CC1CC(NC(=O)c2cn[nH]c2-c2ccccc2)CCO1,train,8,0,1,266734
neg,NEG-C001982,CC(C)CC1COCCN1C(=O)Nc1ccncc1Br,train,5,0,1,75019
neg,NEG-C001983,CC(C)CC1COCCN1C(=O)Nc1cnns1,train,8,0,1,504706
neg,NEG-C001984,CC(C)CC1NC(=O)C(C(C)c2ccccc2)NC(=O)C(C(C)C)NC(=O)C(C)NC(=O)CCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC1=O,train,2,0,1,420759
neg,NEG-C001987,CC(C)CCC(=O)NS(=O)(=O)c1cccc(C#N)c1,train,8,0,1,451880
neg,NEG-C001988,CC(C)CCC(O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,302368
neg,NEG-C001989,CC(C)CCCC(C)(O)c1ccc(C(=O)O)cc1O,train,5,0,1,111720
neg,NEG-C001990,CC(C)CCCC(C)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C,train,4,0,1,397292
neg,NEG-C001991,CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(CCC(C)C)OC(=O)CC(O)CCC(C)C,train,8,0,1,404755
neg,NEG-C001992,CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(O)CCC(C)C,train,5,0,1,327776
neg,NEG-C001993,CC(C)CCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)NC(C(C)O)C(=O)N1,train,5,0,1,423259
neg,NEG-C001994,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,8,0,1,495476
neg,NEG-C001995,CC(C)CCCCCCCCCCCCc1cc(O)cc(OS(=O)(=O)O)c1,train,4,0,1,327617
neg,NEG-C001996,CC(C)CCCCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O1,train,4,0,1,425810
neg,NEG-C001997,CC(C)CCN1C(=O)CCc2cc(NC(=O)c3ccc(C#N)cc3)ccc21,train,7,0,1,335987
neg,NEG-C001999,CC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCCc3c[nH]c4ccccc34)cc2C(=O)N1C,train,8,0,1,381232
neg,NEG-C002000,CC(C)CCNC(=O)C1CCn2c(n[nH]c2=O)C1,train,5,0,1,32560
neg,NEG-C002001,CC(C)CCNC(=O)Cn1c(NCCC(C)C)nc2c1c(=O)n(C)c(=O)n2C,train,8,0,1,272933
neg,NEG-C002002,CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O,train,7,0,1,114845
neg,NEG-C002003,CC(C)CCNC(=O)c1ccc2c(c1)nc(Nc1n[nH]c3ccc(-c4ccccc4OC(F)(F)F)cc13)n2C1CCC(O)CC1,train,8,0,1,412506
neg,NEG-C002004,CC(C)CCNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)o1,train,8,0,1,43163
neg,NEG-C002005,CC(C)CCOC1CCN(C(=O)c2ccc(C(=O)O)cn2)CC1,train,8,0,1,192844
neg,NEG-C002006,CC(C)CCOc1ccc(NC(=O)N2CCC(C(=O)O)C2)cc1F,train,5,0,1,189677
neg,NEG-C002007,CC(C)CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1C(N)=O,train,6,0,1,358911
neg,NEG-C002009,CC(C)CCn1cnc2ccc(NC(=O)Cc3ccc4c(c3)OCCCO4)cc2c1=O,train,5,0,1,368123
neg,NEG-C002010,CC(C)CN(C(=O)C1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1)C1CCN(C)CC1,train,4,0,1,372363
neg,NEG-C002011,CC(C)CN(CC(=O)O)S(=O)(=O)c1ccccc1,train,5,0,1,30975
neg,NEG-C002012,CC(C)CN(CC(=O)O)S(=O)(=O)c1cncc(C#N)c1,train,8,0,1,27892
neg,NEG-C002013,CC(C)CN(CC(C)C)C(=O)CCn1c(=O)c2[nH]cnc2n(C)c1=O,train,7,0,1,196679
neg,NEG-C002017,CC(C)CN1C(=O)CCc2cc(NC(=O)CN3C(=O)c4ccccc4C3=O)ccc21,train,8,0,1,352387
neg,NEG-C002018,CC(C)CN1C(=O)NC(NC(=O)c2cccs2)(C(F)(F)F)C1=O,train,8,0,1,41524
neg,NEG-C002019,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,train,4,0,1,543786
neg,NEG-C002022,CC(C)CN1CC2=C(C1=O)C(c1ccc(Br)cc1)NC(=O)N2,train,8,0,1,133094
neg,NEG-C002023,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,train,8,0,1,544062
neg,NEG-C002026,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,train,8,0,1,474635
neg,NEG-C002031,CC(C)CNC(=O)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,train,5,0,1,102345
neg,NEG-C002032,CC(C)CNC(=O)c1ccc(NC(=O)c2ccnnc2)cc1Cl,train,6,0,1,129812
neg,NEG-C002033,CC(C)CNC(=O)c1ccc(NC(=O)c2cnc3c(cnn3C(C)C)c2)cc1Cl,train,7,0,1,316910
neg,NEG-C002034,CC(C)CNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,train,13,0,2,210795
neg,NEG-C002035,CC(C)CNC(=S)NNC(=O)c1ccc(Br)o1,train,8,0,1,4213
neg,NEG-C002036,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,train,4,0,1,460200
neg,NEG-C002037,CC(C)CNS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl,train,8,0,1,14023
neg,NEG-C002041,CC(C)COc1ccc(C(=O)Nc2cccc3ncccc23)cc1,train,5,0,1,282223
neg,NEG-C002043,CC(C)CS(=O)(=O)NCC(c1ccoc1)N1CCSCC1,train,5,0,1,79081
neg,NEG-C002044,CC(C)CS(=O)(=O)NCc1ccc(C(O)c2ccccc2)s1,train,8,0,1,147270
neg,NEG-C002046,CC(C)CS(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2,train,5,0,1,180447
neg,NEG-C002047,CC(C)CS(=O)(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)CO2,train,16,0,2,110656
neg,NEG-C002048,CC(C)CSc1nc(O)cc(=O)n1-c1ccc(Br)cc1,train,8,0,1,62640
neg,NEG-C002049,CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO,train,8,0,1,325797
neg,NEG-C002051,CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)N[C@H](CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,train,8,0,1,555523
neg,NEG-C002052,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O,train,5,0,1,480802
neg,NEG-C002053,CC(C)C[C@@H](O)C(=O)O,train,5,0,1,500903
neg,NEG-C002054,CC(C)C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O,train,5,0,1,409615
neg,NEG-C002055,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,train,6,0,1,554282
neg,NEG-C002056,CC(C)C[C@@](O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,3,0,1,414396
neg,NEG-C002057,CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc2nc(N)sc12,train,8,0,1,267826
neg,NEG-C002058,CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O,train,5,0,1,443491
neg,NEG-C002059,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,110284
neg,NEG-C002061,CC(C)C[C@H](NC(=O)C(C)(C)NC(=O)c1ccccc1C(F)(F)F)B(O)O,train,8,0,1,192085
neg,NEG-C002062,CC(C)C[C@H](NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O,train,6,0,1,344414
neg,NEG-C002063,CC(C)C[C@H](NC(=O)CCCc1ccccc1)c1nc2ccccc2[nH]1,train,5,0,1,341988
neg,NEG-C002064,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,5,0,1,475862
neg,NEG-C002065,CC(C)C[C@H](NC(=O)CCn1ccc2ccccc21)C(=O)O,train,5,0,1,186778
neg,NEG-C002066,CC(C)C[C@H](NC(=O)CN)C(=O)O,train,5,0,1,436381
neg,NEG-C002068,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B1OC(=O)C(CC(=O)O)(CC(=O)O)O1,train,5,0,1,288618
neg,NEG-C002069,CC(C)C[C@H](NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O,train,5,0,1,353066
neg,NEG-C002071,CC(C)C[C@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,train,5,0,1,180131
neg,NEG-C002072,CC(C)C[C@H](NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)C(=O)O,train,5,0,1,336382
neg,NEG-C002073,CC(C)C[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O,train,5,0,1,151006
neg,NEG-C002074,CC(C)C[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O,train,5,0,1,194649
neg,NEG-C002076,CC(C)C[C@H](NC(=O)N1CCc2ccccc21)C(=O)O,train,5,0,1,105877
neg,NEG-C002077,CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O,train,6,0,1,426704
neg,NEG-C002079,CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,train,28,0,1,152512
neg,NEG-C002080,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O,train,13,0,1,53704
neg,NEG-C002081,CC(C)C[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,8,0,1,267349
neg,NEG-C002082,CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O,train,4,0,1,443482
neg,NEG-C002083,CC(C)C[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O,train,5,0,1,144165
neg,NEG-C002084,CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O,train,6,0,1,414681
neg,NEG-C002085,CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,train,6,0,1,421983
neg,NEG-C002086,CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(C)C)C(N)=O,train,8,0,1,327827
neg,NEG-C002087,CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](C)N)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,train,5,0,1,419748
neg,NEG-C002088,CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)O,train,6,0,1,407469
neg,NEG-C002090,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,train,5,0,1,400608
neg,NEG-C002092,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,train,13,0,1,480655
neg,NEG-C002094,CC(C)C[C@H](NC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)O,train,5,0,1,311250
neg,NEG-C002096,CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1,train,6,0,1,399161
neg,NEG-C002097,CC(C)C[C@H](NC(=O)c1ccc(=O)[nH]n1)C(=O)O,train,8,0,1,16520
neg,NEG-C002098,CC(C)C[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,train,5,0,1,142472
neg,NEG-C002099,CC(C)C[C@H](NC(=O)c1cnc2sccn2c1=O)C(=O)O,train,5,0,1,43643
neg,NEG-C002100,CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,360759
neg,NEG-C002101,CC(C)C[C@H](NS(=O)(=O)c1ccccc1)C(=O)O,train,5,0,1,31003
neg,NEG-C002102,CC(C)C[C@H](O)C(=O)O,train,4,0,1,500898
neg,NEG-C002104,CC(C)C[C@](CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,4,0,1,419709
neg,NEG-C002105,CC(C)Cc1cc(-c2nn3c(-c4cnccn4)nnc3s2)n[nH]1,train,5,0,1,62335
neg,NEG-C002106,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,train,8,0,1,511222
neg,NEG-C002107,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,train,8,0,1,511230
neg,NEG-C002108,CC(C)Cc1cc(-c2nn3c(COc4ccc(F)cc4)nnc3s2)n[nH]1,train,8,0,1,167064
neg,NEG-C002110,CC(C)Cc1cc(-c2nn3c(CSCc4ccccc4)nnc3s2)n[nH]1,train,5,0,1,219782
neg,NEG-C002111,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,train,4,0,1,513202
neg,NEG-C002112,CC(C)Cc1cc(=O)c2c(O)cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,train,5,0,1,266443
neg,NEG-C002113,CC(C)Cc1cc(C(=O)NC2(C)CCS(=O)(=O)C2)cc(=O)[nH]1,train,5,0,1,110565
neg,NEG-C002114,CC(C)Cc1cc(C(=O)O)cc(=O)[nH]1,train,8,0,1,3809
neg,NEG-C002115,CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1,train,13,0,1,455433
neg,NEG-C002116,CC(C)Cc1csc2[nH]c(=S)n(-c3ccccc3)c(=O)c12,train,6,0,1,127776
neg,NEG-C002118,CC(C)Cc1ncc(NC(=O)C2(C(=O)O)CC3(CCC3)C2)cn1,train,5,0,1,189985
neg,NEG-C002120,CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(O)cc2)s1,train,5,0,1,348661
neg,NEG-C002121,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,train,8,0,1,526443
neg,NEG-C002122,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1,train,5,0,1,524933
neg,NEG-C002123,CC(C)Cc1nnc(NC(=O)c2ccnn2C)s1,train,8,0,1,16783
neg,NEG-C002124,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1,train,7,0,1,448183
neg,NEG-C002126,CC(C)Cn1c(=O)c(-c2ccc(C(=O)NCc3ccncc3)cc2)nc2ccccc21,train,4,0,1,375932
neg,NEG-C002127,CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21,train,5,0,1,503076
neg,NEG-C002128,CC(C)Cn1c(=S)[nH]c2sc3c(c2c1=O)CC(C)(C)OC3,train,5,0,1,105730
neg,NEG-C002129,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,train,5,0,1,548955
neg,NEG-C002130,CC(C)Cn1cc(NC(=O)C2CCNC(=O)C2)cn1,train,8,0,1,51366
neg,NEG-C002131,CC(C)Cn1cc(NC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)cn1,train,4,0,1,226702
neg,NEG-C002132,CC(C)Cn1ccc2c(OCC(=O)Nc3ccn[nH]3)cccc21,train,5,0,1,181041
neg,NEG-C002133,CC(C)Cn1nc(C(=O)O)c2ccccc2c1=O,train,8,0,1,42166
neg,NEG-C002134,CC(C)Cn1nc(CC(=O)NCC(=O)c2ccccc2)c2ccccc2c1=O,train,5,0,1,336115
neg,NEG-C002138,CC(C)Cn1ncc(C(=O)Nc2ccc3c(c2)CCN3C(N)=O)c1C(F)F,train,8,0,1,220303
neg,NEG-C002139,CC(C)Cn1ncc(NC(=O)N2CCNC(=O)C2C)c1C(F)F,train,8,0,1,76491
neg,NEG-C002140,CC(C)Cn1ncc(NC(=O)N2CCc3cc(F)ccc3C2)c1C(F)F,train,8,0,1,220403
neg,NEG-C002141,CC(C)Cn1ncc2cc(C(=O)O)cnc21,train,5,0,1,14344
neg,NEG-C002142,CC(C)Cn1nccc1C(=O)O,train,8,0,1,558304
neg,NEG-C002143,CC(C)Cn1ncnc1CN1CCOc2ccccc2C1C(=O)O,train,5,0,1,188362
neg,NEG-C002145,CC(C)N(C(=O)CSc1ccc(NC(=O)c2ccccc2)nn1)C(C)C,train,5,0,1,265526
neg,NEG-C002146,CC(C)N(C)C(=O)C1CCN(C(=O)CCc2ccc(C(=O)O)cc2)CC1,train,8,0,1,298945
neg,NEG-C002148,CC(C)N(C)CC1CCN(C(=O)c2n[nH]nc2-c2ccccc2)CC1,train,4,0,1,270498
neg,NEG-C002149,CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1,train,5,0,1,245656
neg,NEG-C002150,CC(C)N(CCC(=O)O)C(=O)C1CCCN(C(=O)N2CCCC2)C1,train,8,0,1,197463
neg,NEG-C002152,CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,train,5,0,1,379484
neg,NEG-C002153,CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O,train,1,0,1,401094
neg,NEG-C002154,CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1CC(CCc2nc3ccc(C(C)(C)C)cc3[nH]2)C1,train,5,0,1,406970
neg,NEG-C002156,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O,train,8,0,1,451598
neg,NEG-C002157,CC(C)N1C(=O)CC[C@H]1C(=O)NC1(c2c(F)cccc2F)COC1,train,8,0,1,178854
neg,NEG-C002158,CC(C)N1C(=O)CN(C(=O)CC2(C)CCS(=O)(=O)N2)CC1(C)C,train,5,0,1,115051
neg,NEG-C002160,CC(C)N1CC(C(=O)O)CC1=O,train,6,0,1,501679
neg,NEG-C002161,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,train,7,0,1,474758
neg,NEG-C002162,CC(C)N1CC(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1=O,train,5,0,1,296150
neg,NEG-C002163,CC(C)N1CCC(CNS(=O)(=O)Cc2ccc(F)cc2)CC1,train,5,0,1,153414
neg,NEG-C002166,CC(C)NC(=O)C1(c2ccc(NC(=O)C(C)C)cc2)CCCCC1,train,10,0,1,300817
neg,NEG-C002167,CC(C)NC(=O)C1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1,train,8,0,1,223879
neg,NEG-C002168,CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1,train,5,0,1,413240
neg,NEG-C002170,CC(C)NC(=O)CN1CCN(c2ncc(C(=O)NCc3ccccc3)c(N)n2)CC1,train,8,0,1,325603
neg,NEG-C002171,CC(C)NC(=O)CNC(=O)c1ccnc(-c2ccco2)c1,train,8,0,1,96525
neg,NEG-C002173,CC(C)NC(=O)Cc1nnc2cc(-c3nc(C4CC4)no3)ccn12,train,8,0,1,136145
neg,NEG-C002174,CC(C)NC(=O)Cn1cc(C(=O)c2cc3cccnc3s2)c2ccccc21,train,6,0,1,307138
neg,NEG-C002175,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1,train,5,0,1,492370
neg,NEG-C002176,CC(C)NC(=O)NC1(C(=O)O)CCCCC1,train,8,0,1,19026
neg,NEG-C002177,CC(C)NC(=O)NS(=O)(=O)c1cnccc1N1CCCCC1,train,8,0,1,78331
neg,NEG-C002178,CC(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CC2CCC1C2,train,8,0,1,152894
neg,NEG-C002179,CC(C)NC(=O)Nc1ccc(C(=O)O)cc1,train,8,0,1,15711
neg,NEG-C002180,CC(C)NC(=O)Nc1cccc(C(=O)O)c1,train,8,0,1,15703
neg,NEG-C002182,CC(C)NC(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4cc(F)cc(F)c4)ccc3n2C)cc1,train,7,0,1,363498
neg,NEG-C002184,CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)C1CC1,train,8,0,1,68052
neg,NEG-C002185,CC(C)NC(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1,train,8,0,1,242790
neg,NEG-C002186,CC(C)NC(=O)c1nc(-c2ccnc(N3CCOCC3)c2)no1,train,1,0,1,104032
neg,NEG-C002189,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,train,5,0,1,506378
neg,NEG-C002190,CC(C)NCC(O)c1ccc(O)c(O)c1,train,5,0,1,18312
neg,NEG-C002193,CC(C)NS(=O)(=O)c1ccc(NC(=O)C(C)Cl)cc1,train,8,0,1,30072
neg,NEG-C002194,CC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1,train,8,0,1,99417
neg,NEG-C002195,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,train,8,0,1,464985
neg,NEG-C002196,CC(C)NS(=O)(=O)c1cnccc1N1CCN(CCO)CC1,train,5,0,1,79444
neg,NEG-C002198,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,train,10,0,1,343662
neg,NEG-C002199,CC(C)Nc1nc(-c2ccc(Br)cc2)nc2ccccc12,train,4,0,1,163131
neg,NEG-C002201,CC(C)Nc1ncnc2ccc(I)cc12,train,1,0,1,12913
neg,NEG-C002202,CC(C)OC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccccc12,train,5,0,1,99245
neg,NEG-C002203,CC(C)OC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1,train,1,0,1,402175
neg,NEG-C002204,CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1,train,40,0,1,325459
neg,NEG-C002207,CC(C)OC(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1,train,8,0,1,162363
neg,NEG-C002208,CC(C)OC(=O)c1cccc(NC(=O)CSc2nncn2C)c1,train,8,0,1,100906
neg,NEG-C002209,CC(C)OC1(C(=O)O)CCOC1,train,4,0,1,436188
neg,NEG-C002211,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,train,8,0,1,550657
neg,NEG-C002214,CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)Nc3ccc(F)c(F)c3)nnc12,train,8,0,1,366306
neg,NEG-C002215,CC(C)OCCn1c(=S)[nH]c(=O)c2[nH]ccc21,train,5,0,1,16363
neg,NEG-C002216,CC(C)OCc1ccccc1CC(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,train,3,0,1,325149
neg,NEG-C002219,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O,train,5,0,1,499043
neg,NEG-C002220,CC(C)Oc1ccc(C(=O)N2CCC(c3nn[nH]n3)C2)cc1,train,8,0,1,103691
neg,NEG-C002221,CC(C)Oc1ccc(C(=O)NC2CCc3nn(C)c(=O)cc3C2)cc1,train,5,0,1,262091
neg,NEG-C002222,CC(C)Oc1ccc(C(=O)NCC(C)(O)Cc2ccsc2)cc1,train,5,0,1,229764
neg,NEG-C002226,CC(C)Oc1ccc(C(=O)Nc2cc(=O)oc3ccccc23)cc1,train,5,0,1,244361
neg,NEG-C002228,CC(C)Oc1ccc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc1,train,8,0,1,249136
neg,NEG-C002229,CC(C)Oc1ccc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)cc1,train,5,0,1,323171
neg,NEG-C002230,CC(C)Oc1ccc(C(=O)Nc2nn(C)c3c2C(C)CC(=O)N3)cc1,train,6,0,1,225823
neg,NEG-C002232,CC(C)Oc1ccc(CNC(=O)C2CCc3nc[nH]c3C2)cn1,train,13,0,2,187829
neg,NEG-C002233,CC(C)Oc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2O3)cc1,train,5,0,1,375658
neg,NEG-C002235,CC(C)Oc1ccc(NC(=O)C(C(C)C)n2cccc2)cc1,train,8,0,1,230646
neg,NEG-C002236,CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ncco4)c(OCC(=O)O)c3)CC2)cc1,train,8,0,1,368199
neg,NEG-C002238,CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1,train,8,0,1,483677
neg,NEG-C002239,CC(C)Oc1ccccc1NS(=O)(=O)c1ccnn1C1CCC1,train,5,0,1,145682
neg,NEG-C002240,CC(C)Oc1cncc(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1,train,8,0,1,281728
neg,NEG-C002242,CC(C)Oc1nc(C(F)(F)F)ccc1C(=O)O,train,8,0,1,134
neg,NEG-C002243,CC(C)Oc1ncc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1Cl,train,8,0,1,332469
neg,NEG-C002245,CC(C)S(=O)(=O)CC(=O)Nc1c2c(nn1C)CCC2,train,7,0,1,32115
neg,NEG-C002246,CC(C)S(=O)(=O)CC(=O)Nc1ccc2sc(C(=O)O)cc2c1,train,5,0,1,64995
neg,NEG-C002247,CC(C)S(=O)(=O)NC(=O)c1ccc2c(c1)C(C)(C)CO2,train,8,0,1,74763
neg,NEG-C002248,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,train,5,0,1,543928
neg,NEG-C002249,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1,train,5,0,1,258183
neg,NEG-C002250,CC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F,train,5,0,1,329072
neg,NEG-C002251,CC(C)S(=O)(=O)Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2,train,8,0,1,148439
neg,NEG-C002252,CC(C)S(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C,train,5,0,1,110702
neg,NEG-C002253,CC(C)S(=O)(=O)c1ccc(CC(=O)NCC2CCN(c3ncc(F)cn3)CC2)cc1,train,4,0,1,322758
neg,NEG-C002254,CC(C)S(=O)(=O)c1ccc(CC(=O)NCc2ccc(-c3ccnn3C)o2)cc1,train,5,0,1,289989
neg,NEG-C002255,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1,train,8,0,1,478225
neg,NEG-C002256,CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1cccc(-c2ncn[nH]2)c1,train,8,0,1,211618
neg,NEG-C002257,CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl,train,8,0,1,39307
neg,NEG-C002258,CC(C)SCCNC(=O)Nc1cc(C(F)(F)F)ccn1,train,8,0,1,29101
neg,NEG-C002262,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,train,8,0,1,486869
neg,NEG-C002263,CC(C)[C@@H](C(=O)O)N1C(=O)c2ccncc2C1=O,train,4,0,1,24528
neg,NEG-C002264,CC(C)[C@@H](C(=O)O)N1Cc2c(cc(O)c3c2O[C@]2(C3)[C@H](C)CCC3C(C)(C)[C@H](O)[C@H](O)C[C@@]32C)C1=O,train,8,0,1,400987
neg,NEG-C002268,CC(C)[C@@H](CO)NC(=O)c1cc(-c2ccncc2)n[nH]1,train,5,0,1,72075
neg,NEG-C002269,CC(C)[C@@H](NC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)O,train,5,0,1,19077
neg,NEG-C002270,CC(C)[C@@H](NC(=O)c1cc(Cl)ccc1F)C(=O)O,train,8,0,1,24976
neg,NEG-C002272,CC(C)[C@@H](NS(=O)(=O)c1cnc(-c2ccccc2)s1)C(=O)O,train,8,0,1,66789
neg,NEG-C002274,CC(C)[C@@H]1NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O,train,5,0,1,371415
neg,NEG-C002276,CC(C)[C@@]1(NC(=O)[C@@H]2C[C@@H]3c4cccc5[nH]cc(c45)C[C@H]3N(C)C2)O[C@@]2(O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O,train,13,0,1,415095
neg,NEG-C002277,CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1,train,5,0,1,294456
neg,NEG-C002280,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,8,0,1,455195
neg,NEG-C002282,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21,train,13,0,1,78487
neg,NEG-C002285,CC(C)[C@H](NC(=O)CCn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,train,5,0,1,355868
neg,NEG-C002286,CC(C)[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,8,0,1,355873
neg,NEG-C002287,CC(C)[C@H](NC(=O)CN)C(=O)O,train,4,0,1,431928
neg,NEG-C002290,CC(C)[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,train,5,0,1,337673
neg,NEG-C002291,CC(C)[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,5,0,1,337668
neg,NEG-C002292,CC(C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O,train,5,0,1,151019
neg,NEG-C002293,CC(C)[C@H](NC(=O)N1CCN(C(=O)N[C@H](C(=O)O)C(C)C)CC1)C(=O)O,train,5,0,1,155058
neg,NEG-C002294,CC(C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O,train,5,0,1,265654
neg,NEG-C002296,CC(C)[C@H](NC(=O)N1CCOC(c2ccnn2C)C1)C(F)(F)F,train,8,0,1,76543
neg,NEG-C002297,CC(C)[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,145457
neg,NEG-C002298,CC(C)[C@H](NC(=O)N[C@H]1c2ccccc2OC[C@H]1CO)C(F)(F)F,train,5,0,1,144974
neg,NEG-C002302,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,8,0,1,475867
neg,NEG-C002304,CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(N)=O,train,4,0,1,407464
neg,NEG-C002305,CC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O,train,2,0,1,417599
neg,NEG-C002306,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1,train,5,0,1,495603
neg,NEG-C002308,CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F,train,5,0,1,384497
neg,NEG-C002309,CC(C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,train,4,0,1,458868
neg,NEG-C002310,CC(C)[C@H](NC(=O)c1ccncc1C(=O)NC1CCCCCCC1)C(=O)NC1CCCCCCC1,train,5,0,1,401206
neg,NEG-C002311,CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O,train,8,0,1,169948
neg,NEG-C002312,CC(C)[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C,train,12,0,1,396495
neg,NEG-C002313,CC(C)[C@H]1CCC(CO)=C[C@@H]1/C=C(\CO)C(=O)O,train,5,0,1,511556
neg,NEG-C002314,CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1,train,5,0,1,406648
neg,NEG-C002315,CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1,train,8,0,1,206270
neg,NEG-C002316,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O,train,8,0,1,461598
neg,NEG-C002317,CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O,train,6,0,1,525125
neg,NEG-C002318,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,train,16,0,1,498688
neg,NEG-C002319,CC(C)c1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,train,4,0,1,284144
neg,NEG-C002322,CC(C)c1cc(-c2nn3c(CN4CCCCC4)nnc3s2)n[nH]1,train,7,0,1,109317
neg,NEG-C002323,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,train,4,0,1,456142
neg,NEG-C002324,CC(C)c1cc(/C=C(\C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O,train,6,0,1,379799
neg,NEG-C002326,CC(C)c1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(F)cc2F)[nH]1,train,4,0,1,304067
neg,NEG-C002327,CC(C)c1cc(=O)nc(-n2nc(C3CC3)cc2NC(=O)c2ccccc2C(F)(F)F)[nH]1,train,6,0,1,308056
neg,NEG-C002329,CC(C)c1cc(C(=O)N2CC3CC2C3c2ocnc2C(N)=O)cc(=O)[nH]1,train,5,0,1,219283
neg,NEG-C002334,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,train,8,0,1,511057
neg,NEG-C002335,CC(C)c1cc(C(=O)NCCn2cc(-c3ccccc3)nn2)n(C)n1,train,8,0,1,226148
neg,NEG-C002336,CC(C)c1cc(C(=O)NCCn2cccc2)c2ccccc2n1,train,8,0,1,255637
neg,NEG-C002337,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,train,13,0,1,511328
neg,NEG-C002338,CC(C)c1cc(C(=O)Nc2ccc(NC(=O)CCN(C)C)cc2)cc(=O)[nH]1,train,5,0,1,296880
neg,NEG-C002339,CC(C)c1cc(C(=O)Nc2ccnn2C)cc(=O)[nH]1,train,8,0,1,45847
neg,NEG-C002341,CC(C)c1cc(C(=O)O)cc(=O)[nH]1,train,8,0,1,440515
neg,NEG-C002342,CC(C)c1cc(C(=O)O)n(C)n1,train,5,0,1,558312
neg,NEG-C002343,CC(C)c1cc(C(=O)O)n[nH]1,train,5,0,1,557641
neg,NEG-C002345,CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1,train,4,0,1,404405
neg,NEG-C002346,CC(C)c1cc(C(C)C)c(S(=O)(=O)NNC(=O)c2ccncc2)c(C(C)C)c1,train,6,0,1,325239
neg,NEG-C002347,CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1,train,5,0,1,345934
neg,NEG-C002348,CC(C)c1cc(NC(=O)C(=O)Nc2cc(C3CCCOC3)nn2C)no1,train,5,0,1,191549
neg,NEG-C002350,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,train,8,0,1,460257
neg,NEG-C002353,CC(C)c1cc(O)c(-c2ccccc2)c(=O)n1-c1ccc(F)cc1,train,5,0,1,277722
neg,NEG-C002354,CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O,train,1,0,1,156427
neg,NEG-C002355,CC(C)c1cc2c(c(O)c1O)C13CCCC(C)(C)C1C(OC3=O)C2O,train,8,0,1,297321
neg,NEG-C002356,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)C2=O,train,12,0,2,484031
neg,NEG-C002357,CC(C)c1cc2c(c(O)c1O)[C@@]13CCCC(C)(C)[C@@H]1[C@H](OC3=O)[C@H]2O,train,4,0,1,297306
neg,NEG-C002358,CC(C)c1cc2c(c(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)CC1(O)CCC(O)C(C)(C)C1CC2,train,5,0,1,551876
neg,NEG-C002359,CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)O)[C@@H]1CC2,train,16,0,1,299817
neg,NEG-C002360,CC(C)c1cc2oc(=O)c(I)c(O)c2c(=O)n1-c1ccccc1,train,5,0,1,159546
neg,NEG-C002362,CC(C)c1ccc(-c2csc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1,train,8,0,1,317665
neg,NEG-C002363,CC(C)c1ccc(-c2csc(NC(=O)c3ccnn3C)n2)cc1,train,5,0,1,172827
neg,NEG-C002364,CC(C)c1ccc(-c2nc(=O)n(C(C)C)c3ccc(O)cc23)cc1,train,8,0,1,286955
neg,NEG-C002365,CC(C)c1ccc(-c2nc(C(=O)NCCC(=O)NCc3cccnc3)cs2)cc1,train,1,0,1,338058
neg,NEG-C002366,CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1,train,8,0,1,376671
neg,NEG-C002367,CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1,train,5,0,1,353484
neg,NEG-C002368,CC(C)c1ccc(-c2nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs2)cc1,train,8,0,1,297073
neg,NEG-C002369,CC(C)c1ccc(/C=N/NC(=O)c2cccc(Cn3cccn3)c2)cc1,train,5,0,1,313501
neg,NEG-C002371,CC(C)c1ccc(C(=O)N2CCOC(C(F)(F)F)C2)c(=O)[nH]1,train,8,0,1,68273
neg,NEG-C002372,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O,train,4,0,1,506084
neg,NEG-C002374,CC(C)c1ccc(C(=O)NC2(CC(=O)O)CCOCC2)nc1,train,5,0,1,148544
neg,NEG-C002375,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,train,8,0,1,480363
neg,NEG-C002377,CC(C)c1ccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1,train,4,0,1,317475
neg,NEG-C002378,CC(C)c1ccc(C(=O)O)c(=O)[nH]1,train,8,0,1,440491
neg,NEG-C002380,CC(C)c1ccc(C2N=C(N)Nc3nc4ccccc4n32)cc1,train,8,0,1,214389
neg,NEG-C002381,CC(C)c1ccc(Cl)c(S(=O)(=O)N(C)C(C)C(=O)O)c1,train,7,0,1,48425
neg,NEG-C002383,CC(C)c1ccc(Cn2nccc2NC(=O)N2CCOC3(CCCOC3)C2)cc1,train,8,0,1,345117
neg,NEG-C002384,CC(C)c1ccc(NC(=O)C2CC(=O)N(c3cccc(NC(=O)C4CCC4)c3)C2)cc1,train,5,0,1,379525
neg,NEG-C002386,CC(C)c1ccc(NC(=O)CN2C(=O)C3CCCCN3c3ccc(C(=O)N4CCOCC4)cc32)cc1,train,4,0,1,399767
neg,NEG-C002387,CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,train,8,0,1,222329
neg,NEG-C002389,CC(C)c1ccc(NC(=O)c2cccs2)c(-c2nc3ccccc3[nH]c2=O)c1,train,8,0,1,330462
neg,NEG-C002390,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1,train,5,0,1,478928
neg,NEG-C002391,CC(C)c1ccc(NS(=O)(=O)c2ccc(Cl)nc2)cc1,train,4,0,1,62981
neg,NEG-C002392,CC(C)c1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)cc1,train,2,0,1,337054
neg,NEG-C002393,CC(C)c1ccc(OC(C(=O)O)c2ccccc2)c(Br)c1,train,5,0,1,165992
neg,NEG-C002394,CC(C)c1ccc(OCC(=O)NC2CCS(=O)(=O)C2)cc1,train,8,0,1,109653
neg,NEG-C002395,CC(C)c1ccc(OCC(=O)NCC2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1,train,2,0,1,355921
neg,NEG-C002396,CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)C2CC2)cc1,train,5,0,1,145805
neg,NEG-C002397,CC(C)c1ccc(OCC(=O)Nc2ncn[nH]2)c(Br)c1,train,10,0,2,42811
neg,NEG-C002398,CC(C)c1ccc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc1,train,8,0,1,109568
neg,NEG-C002399,CC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCCC(CN4CCCC4)C3)c(C(=O)O)c2)cc1,train,4,0,1,381770
neg,NEG-C002400,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,train,8,0,1,512997
neg,NEG-C002401,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1,train,8,0,1,552489
neg,NEG-C002402,CC(C)c1ccc2c(c1O)CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,train,5,0,1,293964
neg,NEG-C002403,CC(C)c1ccc2ncnc(NCc3nccc(N)n3)c2c1,train,4,0,1,136028
neg,NEG-C002406,CC(C)c1cccc(NC(=O)C2CCCN(c3cn[nH]c(=O)c3)C2)c1,train,9,0,1,265260
neg,NEG-C002407,CC(C)c1cccc(NC(=O)Cn2ccc3sccc3c2=O)c1,train,5,0,1,209910
neg,NEG-C002408,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1,train,4,0,1,479149
neg,NEG-C002410,CC(C)c1cccc2c(=O)c(C(=O)N[C@H](CO)Cc3ccccc3)c[nH]c12,train,8,0,1,337607
neg,NEG-C002411,CC(C)c1ccccc1C(=O)NC1CCOC2(C1)CC(C(=O)O)C2,train,8,0,1,267948
neg,NEG-C002413,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,train,3,0,1,488055
neg,NEG-C002414,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,train,8,0,1,493032
neg,NEG-C002415,CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC(CO)CO,train,5,0,1,353104
neg,NEG-C002416,CC(C)c1cncc(NC(=O)C2CCC(C(=O)N(C)C)CC2)c1,train,4,0,1,235741
neg,NEG-C002420,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1,train,8,0,1,513917
neg,NEG-C002421,CC(C)c1nc(-n2cccc2)sc1C(=O)NCc1ccccc1,train,5,0,1,214181
neg,NEG-C002424,CC(C)c1nc(N2CCCC3(C2)NC(=O)NC3=O)cc(C(C)(C)C)n1,train,6,0,1,236317
neg,NEG-C002425,CC(C)c1nc(N2CCN(C(=O)C3CCOC3)CC2)[nH]c(=O)c1F,train,7,0,1,150272
neg,NEG-C002427,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,train,8,0,1,463571
neg,NEG-C002429,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,train,8,0,1,457945
neg,NEG-C002430,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,train,16,0,2,453846
neg,NEG-C002431,CC(C)c1nc(S(=O)(=O)NC(=O)[C@H]2OCC[C@H]2C)cn1C,train,4,0,1,52144
neg,NEG-C002433,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2,train,8,0,1,448256
neg,NEG-C002434,CC(C)c1nc2c(c(=O)n1CC(=O)NCc1ccc(F)cc1)CCN(Cc1ccccc1)C2,train,5,0,1,386742
neg,NEG-C002435,CC(C)c1nc2cc(NC(=O)CCn3cnnn3)ccc2n1C,train,5,0,1,104443
neg,NEG-C002436,CC(C)c1nc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2o1,train,8,0,1,279959
neg,NEG-C002437,CC(C)c1nc2ccc(NC(=O)CCCn3cnnn3)cc2[nH]1,train,8,0,1,104430
neg,NEG-C002438,CC(C)c1nc2ccc(NC(=O)c3cccc4[nH]ccc34)cc2[nH]1,train,7,0,1,246829
neg,NEG-C002439,CC(C)c1ncc(C(=O)O)s1,train,5,0,1,434479
neg,NEG-C002440,CC(C)c1ncc(Cl)c(C(=O)N2CCC(C)(C(=O)O)C2)n1,train,8,0,1,70863
neg,NEG-C002442,CC(C)c1ncc(Cl)c(C(=O)Nc2ccc(C(N)=O)cc2)n1,train,8,0,1,89478
neg,NEG-C002443,CC(C)c1ncc(S(=O)(=O)N(CCC(=O)O)C2CC2)[nH]1,train,8,0,1,32140
neg,NEG-C002445,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,train,5,0,1,540119
neg,NEG-C002446,CC(C)c1ncncc1C(=O)NCC(C)(C)C(=O)O,train,8,0,1,50133
neg,NEG-C002447,CC(C)c1ncncc1C(=O)Nc1cccc(-c2nncn2C)c1,train,8,0,1,173143
neg,NEG-C002449,CC(C)c1nn(C)c2sc(C(=O)O)cc12,train,5,0,1,2657
neg,NEG-C002450,CC(C)c1nn2cnn(CCC(=O)O)c(=O)c2c1Br,train,10,0,1,13936
neg,NEG-C002451,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C,train,5,0,1,464803
neg,NEG-C002452,CC(C)c1nnc(NC(=O)CCCOc2ccccc2)s1,train,5,0,1,102898
neg,NEG-C002454,CC(C)c1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)s1,train,8,0,1,124947
neg,NEG-C002455,CC(C)c1nnc(NC(=O)Cn2cc(Br)cn2)s1,train,5,0,1,2299
neg,NEG-C002456,CC(C)c1nnc(NC(=O)c2nc(S(C)(=O)=O)ncc2Br)s1,train,13,0,1,12395
neg,NEG-C002459,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,train,8,0,1,518432
neg,NEG-C002460,CC(C)c1nnsc1C(=O)O,train,4,0,1,430615
neg,NEG-C002461,CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])CC2)n1,train,8,0,1,317319
neg,NEG-C002462,CC(C)c1noc(CCC(=O)Nc2ccc(C(=O)O)cc2)n1,train,8,0,1,96917
neg,NEG-C002463,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,train,8,0,1,534981
neg,NEG-C002464,CC(C)c1noc(CN2CCN(c3nc(C4CC4)cc(=O)[nH]3)CC2)n1,train,4,0,1,193601
neg,NEG-C002466,CC(C)c1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2n1C,train,6,0,1,277861
neg,NEG-C002467,CC(C)c1occ(C(F)(F)F)c1C(=O)O,train,16,0,1,446151
neg,NEG-C002468,CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1,train,2,0,1,497274
neg,NEG-C002469,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,train,8,0,1,549127
neg,NEG-C002470,CC(C)n1c(=O)[nH]c2cc(-c3noc(CN4C(=O)COc5ccc(Cl)cc54)n3)ccc21,train,2,0,1,304922
neg,NEG-C002473,CC(C)n1c(NC2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,train,8,0,1,153759
neg,NEG-C002475,CC(C)n1cc(C(=O)N2CCOc3cc(O)ccc3C2)cn1,train,5,0,1,138275
neg,NEG-C002476,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,train,5,0,1,547007
neg,NEG-C002477,CC(C)n1cc(C(=O)O)c2ccccc2c1=O,train,5,0,1,40753
neg,NEG-C002478,CC(C)n1cc(NC(=O)c2cc(C3CCCCC3)[nH]n2)cn1,train,5,0,1,151265
neg,NEG-C002479,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1,train,8,0,1,457477
neg,NEG-C002480,CC(C)n1cc(S(=O)(=O)NC2CCC(F)(F)CC2)cn1,train,8,0,1,506236
neg,NEG-C002481,CC(C)n1cc2c(n1)C(NC(=O)Cc1c[nH]c3cccc(Cl)c13)CCC2,train,7,0,1,288792
neg,NEG-C002482,CC(C)n1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)n1,train,5,0,1,221003
neg,NEG-C002483,CC(C)n1ccc(C(=O)NC(C(=O)O)c2ccccc2F)n1,train,5,0,1,92846
neg,NEG-C002484,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,train,8,0,1,463350
neg,NEG-C002485,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21,train,2,0,1,544952
neg,NEG-C002488,CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21,train,5,0,1,547749
neg,NEG-C002489,CC(C)n1cnc2cc(CNC(=O)Cc3c[nH]c4ccccc34)ccc21,train,5,0,1,313520
neg,NEG-C002491,CC(C)n1cnnc1C1CCN(C(=O)c2cncc(O)c2)CC1,train,5,0,1,146362
neg,NEG-C002492,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,train,8,0,1,519116
neg,NEG-C002493,CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21,train,4,0,1,128869
neg,NEG-C002496,CC(C)n1nc(C(=O)O)c2ccccc2c1=O,train,5,0,1,24315
neg,NEG-C002497,CC(C)n1ncc(C(=O)Nc2ccc(Cl)cc2)c1N,train,5,0,1,42947
neg,NEG-C002499,CC(C)n1ncc(Cl)c1C(=O)O,train,8,0,1,434097
neg,NEG-C002500,CC(C)n1ncc2c(C(=O)O)cc(C3CC3)nc21,train,8,0,1,43370
neg,NEG-C002501,CC(C)n1ncc2cc(C(=O)N3CCc4ccc(O)cc4C3)cnc21,train,4,0,1,253832
neg,NEG-C002503,CC(C)n1ncc2ccc(NC(=O)c3cc(-c4ccco4)[nH]n3)cc21,train,8,0,1,207866
neg,NEG-C002504,CC(C)n1nccc1-c1nnc(NC(=O)COc2ccccc2)o1,train,8,0,1,131969
neg,NEG-C002505,CC(C)n1nccc1C(=O)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,train,7,0,1,225149
neg,NEG-C002506,CC(C)n1nccc1C(=O)Nc1cnn(CC(N)=O)c1,train,8,0,1,29866
neg,NEG-C002507,CC(C)n1nccc1C(=O)O,train,5,0,1,557666
neg,NEG-C002509,CC(C)n1ncnc1CNC(=O)c1cncc(-c2ccccc2)c1,train,4,0,1,214481
neg,NEG-C002510,CC(C)n1ncnc1CNS(=O)(=O)CC12CCC(CC1)C2,train,5,0,1,79335
neg,NEG-C002511,CC(C)n1ncnc1CNS(=O)(=O)c1ccc2c(c1)CCC2,train,5,0,1,106295
neg,NEG-C002512,CC(C)n1nnc(C(=O)O)c1C(F)(F)F,train,5,0,1,433692
neg,NEG-C002513,CC(C)n1nnc2ccc(NC(=O)CCn3cccc3)cc2c1=O,train,16,0,2,177245
neg,NEG-C002514,CC(C/C=C/CC(C)C(=O)O)C(=O)O,train,5,0,1,5489
neg,NEG-C002516,CC(C1CC1)N(Cc1ccccc1)S(=O)(=O)c1c[nH]c(C(=O)O)c1,train,8,0,1,180358
neg,NEG-C002517,CC(C1CC1)n1cc(NC(=O)c2cc[nH]c2C2CC2)cn1,train,5,0,1,143221
neg,NEG-C002518,CC(C1CC1)n1nccc1NC(=O)c1coc(C2CCOCC2)n1,train,4,0,1,188357
neg,NEG-C002519,CC(C1CCCCC1)N(C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1,train,8,0,1,190523
neg,NEG-C002521,CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,train,8,0,1,407020
neg,NEG-C002523,CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,train,4,0,1,407203
neg,NEG-C002524,CC(CC(=O)C[C@](C)(O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,train,8,0,1,407231
neg,NEG-C002525,CC(CC(=O)NCc1cccnc1-n1ccnc1)NC(=O)C1CCCCC1,train,5,0,1,298109
neg,NEG-C002526,CC(CC(=O)Nc1ccc(Br)cc1)n1cncn1,train,8,0,1,24865
neg,NEG-C002527,CC(CC(=O)Nc1ccccc1-c1nn[nH]n1)CC(C)(C)C,train,16,0,2,151356
neg,NEG-C002528,CC(CC(=O)O)C(=O)O,train,4,0,1,427851
neg,NEG-C002529,CC(CC(=O)O)C1CCCN(S(=O)(=O)c2ccc(F)c(F)c2F)C1,train,8,0,1,98725
neg,NEG-C002530,CC(CC(=O)O)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,train,8,0,1,357676
neg,NEG-C002531,CC(CC(=O)O)CC(=O)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,145135
neg,NEG-C002532,CC(CC(=O)O)CC(=O)O,train,5,0,1,428595
neg,NEG-C002533,CC(CC(=O)O)NC(=O)c1ccc(COc2ccc(F)cc2)o1,train,8,0,1,126866
neg,NEG-C002534,CC(CC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC(=O)/C=C/c1ccc(O)cc1,train,8,0,1,484908
neg,NEG-C002535,CC(CCC(=O)O)C(=O)O,train,4,0,1,428577
neg,NEG-C002536,CC(CCC(=O)O)CC(=O)O,train,5,0,1,431797
neg,NEG-C002537,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,train,8,0,1,540792
neg,NEG-C002538,CC(CCC1(C)C(C)CCC2(CO)C(CO)=CCCC21)CC(=O)O,train,5,0,1,302182
neg,NEG-C002543,CC(CCNC(=O)c1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)N1CCCCCC1,train,5,0,1,360712
neg,NEG-C002544,CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,train,5,0,1,494456
neg,NEG-C002545,CC(CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,4,0,1,422794
neg,NEG-C002546,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,train,14,0,1,531148
neg,NEG-C002547,CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO[C@@H]2OC(CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,326887
neg,NEG-C002548,CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,7,0,1,326875
neg,NEG-C002550,CC(CCc1ccccc1)NC(=O)C(C)Sc1n[nH]c(-c2ccccc2F)n1,train,5,0,1,315367
neg,NEG-C002551,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,train,8,0,1,476924
neg,NEG-C002555,CC(CN(C)C)NC(=O)c1cccc2[nH]c(-c3ccncc3)nc12,train,6,0,1,221963
neg,NEG-C002556,CC(CN)C(=O)Nc1cccc(Cn2cncn2)c1,train,5,0,1,47328
neg,NEG-C002558,CC(CN1CCCC1=O)NC(=O)c1c(F)ccc(O)c1F,train,8,0,1,65652
neg,NEG-C002559,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1,train,2,0,1,513634
neg,NEG-C002560,CC(CNC(=O)Nc1ccc2[nH]ncc2c1)c1ccccc1,train,8,0,1,171885
neg,NEG-C002562,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1,train,8,0,1,523938
neg,NEG-C002564,CC(CNC(=O)c1ccc2cc[nH]c2n1)N1CCN(C)CC1,train,2,0,1,151261
neg,NEG-C002565,CC(CNC(=O)c1cccc(Br)c1)n1cncn1,train,7,0,1,24819
neg,NEG-C002570,CC(CNC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1,train,8,0,1,286893
neg,NEG-C002572,CC(CO)CCCC(C)(O)c1ccc(C(=O)O)cc1O,train,5,0,1,111877
neg,NEG-C002573,CC(CO)CNC(=O)Nc1nnc(SC(F)(F)F)s1,train,8,0,1,435263
neg,NEG-C002574,CC(CO)NC(=O)Nc1cnc(-c2cccc(C(F)(F)F)c2)cn1,train,7,0,1,89920
neg,NEG-C002575,CC(CO[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O)C1(O)COC(=O)C1,train,8,0,1,343733
neg,NEG-C002578,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,train,20,0,1,226559
neg,NEG-C002579,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(OC(=O)c2ccc(O)cc2)c1,train,8,0,1,377848
neg,NEG-C002580,CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,train,10,0,1,185641
neg,NEG-C002582,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1nn[nH]n1,train,5,0,1,454702
neg,NEG-C002584,CC(Cc1ccco1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N,train,8,0,1,280139
neg,NEG-C002585,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,train,8,0,1,472999
neg,NEG-C002586,CC(Cc1ccco1)NS(=O)(=O)Cc1ccc(C(F)(F)F)cc1,train,8,0,1,92711
neg,NEG-C002587,CC(Cc1ccsc1)NC(=O)NCc1cn(C2CC2)c(=O)[nH]c1=O,train,8,0,1,143843
neg,NEG-C002589,CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1cccc(C#N)c1,train,8,0,1,241979
neg,NEG-C002590,CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1n[nH]c2c1CCC2,train,5,0,1,214897
neg,NEG-C002593,CC(Cn1ccc2ccccc21)C(=O)O,train,5,0,1,449561
neg,NEG-C002594,CC(Cn1cccn1)(NC(=O)C1CC=CC1)C(N)=O,train,5,0,1,49178
neg,NEG-C002595,CC(Cn1cccn1)(NC(=O)c1cscc1Cl)C(N)=O,train,5,0,1,25101
neg,NEG-C002596,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O,train,8,0,1,448989
neg,NEG-C002597,CC(Cn1cnc2ccccc21)C(=O)O,train,8,0,1,12986
neg,NEG-C002599,CC(Cn1nc(-c2cccs2)ccc1=O)C(=O)NCC(F)(F)F,train,5,0,1,60971
neg,NEG-C002600,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,train,8,0,1,522566
neg,NEG-C002601,CC(F)(F)C1(C(=O)Nc2cccc(CC(=O)O)c2)CC1,train,5,0,1,63367
neg,NEG-C002603,CC(F)(F)c1ccc(C(=O)O)cc1,train,1,0,1,445154
neg,NEG-C002605,CC(N)(C(=O)O)c1cccc(C(F)(F)F)c1,train,5,0,1,103
neg,NEG-C002607,CC(N)=NCCSCC[C@H](N)C(=O)O,train,8,0,1,436453
neg,NEG-C002608,CC(N)CC(=O)Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1,train,5,0,1,129337
neg,NEG-C002612,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2,train,5,0,1,550951
neg,NEG-C002613,CC(NC(=O)C(F)(F)C(F)(F)C(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2,train,8,0,1,346073
neg,NEG-C002615,CC(NC(=O)C(c1ccccc1)N1CCC(O)CC1)C(=O)NCc1ccccc1,train,8,0,1,358732
neg,NEG-C002616,CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCCF,train,8,0,1,255210
neg,NEG-C002622,CC(NC(=O)C1(c2cccc(Br)c2)CC1)c1ncn[nH]1,train,5,0,1,62704
neg,NEG-C002623,CC(NC(=O)C1CCC1)C(=O)N1CCOCC1Cc1c[nH]c2ccccc12,train,8,0,1,322923
neg,NEG-C002624,CC(NC(=O)C1CCC1)C(=O)O,train,5,0,1,501657
neg,NEG-C002625,CC(NC(=O)C1CCCC1)C(=O)O,train,8,0,1,442913
neg,NEG-C002626,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,train,7,0,1,464647
neg,NEG-C002627,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1,train,5,0,1,487688
neg,NEG-C002629,CC(NC(=O)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1)c1ccccc1,train,5,0,1,355473
neg,NEG-C002632,CC(NC(=O)C1CCOCC1)C(=O)O,train,7,0,1,443120
neg,NEG-C002633,CC(NC(=O)C1CCc2ccccc2C1)C(C)C(=O)O,train,8,0,1,147100
neg,NEG-C002634,CC(NC(=O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCCO2,train,5,0,1,387946
neg,NEG-C002635,CC(NC(=O)C1Oc2ccccc2OC1C)c1ncn[nH]1,train,8,0,1,67182
neg,NEG-C002636,CC(NC(=O)CC(=O)O)C(=O)Nc1ccccc1C(N)=O,train,5,0,1,43732
neg,NEG-C002637,CC(NC(=O)CC(=O)O)c1nc(=O)c2ccccc2[nH]1,train,3,0,1,40544
neg,NEG-C002638,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F,train,5,0,1,468483
neg,NEG-C002639,CC(NC(=O)CC1CCCCC1)C(=O)NC1CCN(c2ccccn2)C1,train,5,0,1,301016
neg,NEG-C002641,CC(NC(=O)CCCCC(N)=O)c1ccccc1NS(=O)(=O)c1cccs1,train,4,0,1,228705
neg,NEG-C002642,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,train,5,0,1,468826
neg,NEG-C002644,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,train,5,0,1,518245
neg,NEG-C002645,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,train,8,0,1,471456
neg,NEG-C002646,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,train,5,0,1,464660
neg,NEG-C002647,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,train,5,0,1,454591
neg,NEG-C002650,CC(NC(=O)Cc1nnc(-c2cnccn2)o1)c1ccc(F)cc1,train,8,0,1,120836
neg,NEG-C002651,CC(NC(=O)Cn1c(=O)oc2ccc(Cl)cc21)c1ccccc1,train,8,0,1,161189
neg,NEG-C002653,CC(NC(=O)Cn1cnc(-c2ccccc2)cc1=O)c1ccccc1,train,5,0,1,280024
neg,NEG-C002654,CC(NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1)c1ccccc1,train,8,0,1,170740
neg,NEG-C002655,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,train,4,0,1,523176
neg,NEG-C002656,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,train,5,0,1,551477
neg,NEG-C002657,CC(NC(=O)N1CCC(c2ccc(O)cc2)CC1)c1cccc(OC(F)F)c1,train,5,0,1,316993
neg,NEG-C002658,CC(NC(=O)N1CCC2(CC1)NC(=O)N(C)C2=O)c1cccc(F)c1F,train,4,0,1,178968
neg,NEG-C002659,CC(NC(=O)N1CCOC2(CCS(=O)(=O)C2)C1)c1nc2ccccc2[nH]1,train,8,0,1,188791
neg,NEG-C002660,CC(NC(=O)NC(CO)CC(O)C(C)(C)C)c1ccc(-c2ccncc2)cc1,train,5,0,1,345721
neg,NEG-C002662,CC(NC(=O)NC1CC(C(=O)O)C1)C1CCCCC1,train,8,0,1,79012
neg,NEG-C002663,CC(NC(=O)NCCc1cccc(Cl)c1)C(=O)NC(C)(C)C,train,4,0,1,152270
neg,NEG-C002667,CC(NC(=O)Nc1nnc(C2CCCO2)s1)c1cccc(C(F)(F)F)c1,train,8,0,1,130441
neg,NEG-C002669,CC(NC(=O)OC(C)(C)C)c1ccc(C(=O)O)cc1,train,5,0,1,74742
neg,NEG-C002671,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,train,8,0,1,514938
neg,NEG-C002673,CC(NC(=O)c1cc(C(F)(F)F)nn1C)C1CC2CCC1C2,train,8,0,1,105455
neg,NEG-C002674,CC(NC(=O)c1cc(C2CC2)on1)c1nc2ccccc2[nH]1,train,5,0,1,127878
neg,NEG-C002675,CC(NC(=O)c1cc(S(N)(=O)=O)c(Cl)o1)C1CC2CCC1C2,train,8,0,1,454859
neg,NEG-C002677,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,train,8,0,1,536188
neg,NEG-C002678,CC(NC(=O)c1ccc(-n2cccn2)cc1)C(C)C(=O)O,train,5,0,1,96512
neg,NEG-C002679,CC(NC(=O)c1ccc(-n2cccn2)nc1)c1ccc(Cl)cc1,train,5,0,1,161326
neg,NEG-C002680,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,train,5,0,1,512311
neg,NEG-C002681,CC(NC(=O)c1ccc(F)cc1)c1ccc(Br)cc1,train,8,0,1,84866
neg,NEG-C002683,CC(NC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,train,6,0,1,252250
neg,NEG-C002684,CC(NC(=O)c1ccc(Nc2ncccn2)cc1)C(O)c1ccccc1,train,5,0,1,283009
neg,NEG-C002685,CC(NC(=O)c1ccc(Oc2nccnc2N2CCSCC2)cc1)c1ccc(F)cc1,train,6,0,1,352157
neg,NEG-C002687,CC(NC(=O)c1ccc2cncn2c1)c1cccc(OC(F)F)c1,train,5,0,1,161591
neg,NEG-C002688,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,train,8,0,1,529589
neg,NEG-C002690,CC(NC(=O)c1ccccc1C(=O)O)c1ccc(-n2ccnc2)cc1,train,8,0,1,243719
neg,NEG-C002691,CC(NC(=O)c1ccccc1N)C(=O)O,train,5,0,1,446887
neg,NEG-C002692,CC(NC(=O)c1ccccc1NC(=O)c1cccnc1)c1ccccc1,train,8,0,1,306988
neg,NEG-C002693,CC(NC(=O)c1ccccc1O)c1nc(C(F)(F)F)n[nH]1,train,5,0,1,22489
neg,NEG-C002694,CC(NC(=O)c1cccnc1)c1nc2ccccc2[nH]1,train,8,0,1,88176
neg,NEG-C002697,CC(NC(=O)c1ccoc1)C(=O)N1CCN(CC(F)(F)F)CC1,train,5,0,1,71111
neg,NEG-C002699,CC(NC(=O)c1ccsc1)C(=O)Nc1nc2ccccc2[nH]1,train,5,0,1,88268
neg,NEG-C002700,CC(NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12)c1ccccc1,train,6,0,1,351216
neg,NEG-C002701,CC(NC(=O)c1cn(CC(=O)O)nn1)C1CCC(F)(F)CC1,train,8,0,1,48505
neg,NEG-C002702,CC(NC(=O)c1cn[nH]c1-c1ccc(Cl)cc1)c1cccc(NS(C)(=O)=O)c1,train,8,0,1,248375
neg,NEG-C002706,CC(NC(=O)c1noc2c1COCC2)(C(=O)O)c1ccccc1,train,5,0,1,127683
neg,NEG-C002708,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,train,8,0,1,457028
neg,NEG-C002709,CC(NCc1nc(=O)c2sccc2[nH]1)c1ccccc1,train,5,0,1,90977
neg,NEG-C002710,CC(NS(=O)(=O)N1CCc2ccccc2C1)C(=O)O,train,5,0,1,29545
neg,NEG-C002712,CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1,train,5,0,1,541351
neg,NEG-C002714,CC(NS(=O)(=O)c1ccc(Cl)c2ccccc12)c1ccccc1,train,2,0,1,203329
neg,NEG-C002717,CC(NS(=O)(=O)c1ccc2c(cnn2C(C)C)c1)C(=O)O,train,8,0,1,47165
neg,NEG-C002718,CC(NS(=O)(=O)c1cccc(C(=O)O)c1)c1cc(F)ccc1F,train,8,0,1,456165
neg,NEG-C002719,CC(NS(=O)(=O)c1ccsc1C(=O)O)c1ccc(F)c(F)c1,train,5,0,1,36739
neg,NEG-C002720,CC(NS(C)(=O)=O)c1nnc(N2CC=C(c3cccc(Cl)c3)CC2)n1C,train,5,0,1,185995
neg,NEG-C002721,CC(NS(C)(=O)=O)c1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2,train,8,0,1,242349
neg,NEG-C002722,CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccsc1,train,8,0,1,42350
neg,NEG-C002723,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,train,8,0,1,528303
neg,NEG-C002724,CC(Nc1ccc(C(N)=O)nn1)C1CCOCC1,train,5,0,1,31525
neg,NEG-C002725,CC(Nc1nc(-c2cccnc2)nc2c1CCC2)c1cccc(S(N)(=O)=O)c1,train,5,0,1,285389
neg,NEG-C002726,CC(Nc1ncnc2ccsc12)C(=O)NC(C)(C)C,train,8,0,1,49481
neg,NEG-C002727,CC(Nc1ncnc2nc[nH]c12)C(=O)NC(C)(C)C,train,8,0,1,31729
neg,NEG-C002728,CC(O)(C(=O)NC1CC(O)C1)c1ccc(F)c(Br)c1,train,8,0,1,42715
neg,NEG-C002729,CC(O)(C(=O)O)C(O)COC(=O)/C=C/c1ccc(O)c(O)c1,train,5,0,1,67762
neg,NEG-C002730,CC(O)(C(=O)O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCC(O)C(C)(COC4OC(CO)C(O)C(O)C4O)C3CCC21C,train,4,0,1,416817
neg,NEG-C002731,CC(O)(C(=O)O)C1CCOC1,train,8,0,1,431777
neg,NEG-C002732,CC(O)(C(=O)O)C1CCOCC1,train,8,0,1,436192
neg,NEG-C002733,CC(O)(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,train,5,0,1,85987
neg,NEG-C002735,CC(O)(C(=O)O)c1cccc(C(F)(F)F)c1,train,8,0,1,9055
neg,NEG-C002736,CC(O)(C(=O)O)c1cccc(F)c1,train,8,0,1,446189
neg,NEG-C002737,CC(O)(C(=O)O)c1cccc2ccccc12,train,8,0,1,39013
neg,NEG-C002739,CC(O)(CC(=O)O)CC(=O)O,train,10,0,1,428600
neg,NEG-C002740,CC(O)(CC(=O)O)CC(=O)OC1[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC(O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,train,8,0,1,408775
neg,NEG-C002741,CC(O)(CC(=O)O)CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,5,0,1,269684
neg,NEG-C002743,CC(O)(CCO)CC(=O)O,train,5,0,1,428829
neg,NEG-C002744,CC(O)(CCc1ccccc1)C(=O)NC1CCCOc2ccccc21,train,5,0,1,320932
neg,NEG-C002746,CC(O)(CCc1ccccc1)CNC(=O)CN1C(=O)CCC1=O,train,8,0,1,187148
neg,NEG-C002747,CC(O)(CCc1ccccc1)CNC(=O)COc1ccc(F)cc1,train,8,0,1,258656
neg,NEG-C002748,CC(O)(CCc1ccccc1)CNC(=O)Nc1ccc2c(c1)OCO2,train,8,0,1,259289
neg,NEG-C002749,CC(O)(CCc1ccccc1)CNC(=O)Nc1cccs1,train,7,0,1,142240
neg,NEG-C002750,CC(O)(CCc1ccccc1)CNC(=O)c1ccc(Cl)cc1,train,8,0,1,216290
neg,NEG-C002751,CC(O)(CCc1ccccc1)CNC(=O)c1cccc2ccccc12,train,5,0,1,336898
neg,NEG-C002753,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,train,8,0,1,449653
neg,NEG-C002754,CC(O)(CNC(=O)C(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,train,8,0,1,36972
neg,NEG-C002755,CC(O)(CNC(=O)C1(c2ccccc2)CCOCC1)c1cccs1,train,8,0,1,535445
neg,NEG-C002758,CC(O)(CNC(=O)C1CCCN(C(=O)Cc2ccccc2)C1)c1ccc(F)cc1,train,5,0,1,356685
neg,NEG-C002760,CC(O)(CNC(=O)CCc1ccc(C(F)(F)F)cc1)c1ccco1,train,5,0,1,467841
neg,NEG-C002761,CC(O)(CNC(=O)CCc1ccccc1F)c1cc2ccccc2o1,train,5,0,1,282015
neg,NEG-C002763,CC(O)(CNC(=O)Cc1ccc(F)cc1)Cc1ccsc1,train,8,0,1,134324
neg,NEG-C002765,CC(O)(CNC(=O)Cc1ccsc1)c1cc2ccccc2o1,train,5,0,1,169448
neg,NEG-C002766,CC(O)(CNC(=O)NCc1ccc(Cl)cc1)Cc1ccsc1,train,5,0,1,136755
neg,NEG-C002767,CC(O)(CNC(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2,train,9,0,2,213174
neg,NEG-C002768,CC(O)(CNC(=O)NCc1cccs1)c1cc2ccccc2o1,train,5,0,1,468000
neg,NEG-C002769,CC(O)(CNC(=O)Nc1cccc(C(F)(F)F)c1)c1cccs1,train,8,0,1,89745
neg,NEG-C002770,CC(O)(CNC(=O)c1c(F)cccc1Cl)Cc1ccco1,train,5,0,1,456801
neg,NEG-C002771,CC(O)(CNC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)c1ccccc1,train,8,0,1,123122
neg,NEG-C002773,CC(O)(CNC(=O)c1cc(Br)cs1)c1ccco1,train,13,0,1,23403
neg,NEG-C002774,CC(O)(CNC(=O)c1cc2ccccc2o1)Cc1ccsc1,train,8,0,1,169494
neg,NEG-C002775,CC(O)(CNC(=O)c1cc2ccccc2o1)c1cccs1,train,5,0,1,125134
neg,NEG-C002776,CC(O)(CNC(=O)c1cc2ccccc2s1)c1ccco1,train,8,0,1,125139
neg,NEG-C002777,CC(O)(CNC(=O)c1ccc(-c2ccccc2)cc1)c1ccco1,train,4,0,1,280857
neg,NEG-C002779,CC(O)(CNC(=O)c1ccc(F)cc1F)c1ccc2c(c1)OCO2,train,5,0,1,466040
neg,NEG-C002780,CC(O)(CNC(=O)c1ccc(OC(F)(F)F)cc1)c1ccco1,train,8,0,1,87593
neg,NEG-C002781,CC(O)(CNC(=O)c1ccc2c(c1)OCO2)C(=O)O,train,8,0,1,26066
neg,NEG-C002782,CC(O)(CNC(=O)c1ccc2c(c1)OCO2)c1cccs1,train,5,0,1,91671
neg,NEG-C002783,CC(O)(CNC(=O)c1ccc2ncsc2c1)c1ccco1,train,8,0,1,87953
neg,NEG-C002784,CC(O)(CNC(=O)c1ccccc1C(F)(F)F)Cc1ccco1,train,8,0,1,126330
neg,NEG-C002786,CC(O)(CNC(=O)c1ccsc1)c1cc2ccccc2s1,train,5,0,1,125025
neg,NEG-C002788,CC(O)(CNC(=O)c1csc2cncn12)C(F)(F)F,train,8,0,1,67
neg,NEG-C002789,CC(O)(CNS(=O)(=O)CCc1ccccc1)c1ccco1,train,8,0,1,104920
neg,NEG-C002790,CC(O)(CNS(=O)(=O)Cc1cccc(F)c1)Cc1ccsc1,train,8,0,1,458798
neg,NEG-C002791,CC(O)(CNS(=O)(=O)Cc1ccccc1)c1ccc2c(c1)OCO2,train,8,0,1,178151
neg,NEG-C002793,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)c1cccs1,train,8,0,1,65579
neg,NEG-C002794,CC(O)(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1ccco1,train,8,0,1,61197
neg,NEG-C002795,CC(O)(CNS(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,train,8,0,1,185525
neg,NEG-C002798,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,train,8,0,1,457808
neg,NEG-C002800,CC(O)(CO)CNC(=O)C1CCCN(C(=O)C2CC2)C1,train,5,0,1,79102
neg,NEG-C002802,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,train,8,0,1,502647
neg,NEG-C002803,CC(O)(Cn1ccc2sccc2c1=O)C(=O)O,train,8,0,1,12321
neg,NEG-C002805,CC(O)/C=C/C1OC(=O)CC1Nc1ccc(C(=O)O)cc1,train,3,0,1,97941
neg,NEG-C002806,CC(O)/C=C/C1OC(=O)CC1Nc1ccc(C=O)cc1,train,5,0,1,97872
neg,NEG-C002807,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,train,8,0,1,447695
neg,NEG-C002808,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C,train,7,0,1,390115
neg,NEG-C002811,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,train,6,0,1,496576
neg,NEG-C002813,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,train,5,0,1,476723
neg,NEG-C002814,CC(O)C(O)(C(=O)OCc1cc(O)ccc1NC(=O)CCC(N)C(=O)O)C(C)O,train,10,0,1,235110
neg,NEG-C002816,CC(O)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,5,0,1,370489
neg,NEG-C002817,CC(O)C(O)/C=C/C=C/C(=O)O[C@@H]1C=C(C(=O)O)[C@](O)(CO)[C@@]2(C)CCCC(C)(C)[C@H]12,train,5,0,1,360900
neg,NEG-C002818,CC(O)C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,train,6,0,1,160706
neg,NEG-C002820,CC(O)CCC(/C=C/CCC(=O)O)OC1OC(CO)C(O)C(O)C1O,train,8,0,1,155203
neg,NEG-C002821,CC(O)CCC/C=C/C1CC(O)CC1C(O)/C=C/C(=O)O,train,5,0,1,154449
neg,NEG-C002823,CC(O)CCCCCCCCCC(=O)Cc1cc(O)cc(O)c1,train,5,0,1,272446
neg,NEG-C002824,CC(O)CCCCCCCCCCCC(O)CC(=O)O,train,5,0,1,155397
neg,NEG-C002825,CC(O)CCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,5,0,1,153281
neg,NEG-C002826,CC(O)CNC(=O)Cn1cc(-c2ccccc2)nn1,train,5,0,1,45855
neg,NEG-C002828,CC(O)CNS(=O)(=O)c1c[nH]c2ncccc12,train,5,0,1,3337
neg,NEG-C002829,CC(O)Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,train,4,0,1,160557
neg,NEG-C002830,CC(O)Cc1cn(CCc2nc3ccccc3c(=O)[nH]2)nn1,train,5,0,1,97293
neg,NEG-C002833,CC(O)c1ncc(C(=O)NC2(C)CCOCC2)s1,train,5,0,1,31310
neg,NEG-C002834,CC(O)c1ncc(C(=O)O)s1,train,5,0,1,430259
neg,NEG-C002835,CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C,train,9,0,1,154796
neg,NEG-C002837,CC(OC(=O)c1ccccc1C(=O)O)c1ccccc1C(F)(F)F,train,8,0,1,157884
neg,NEG-C002839,CC(Oc1cc(Cl)ccc1Cl)C(=O)N/N=C/c1ccnn1C,train,5,0,1,60313
neg,NEG-C002840,CC(Oc1ccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1)C(=O)NN,train,8,0,1,344312
neg,NEG-C002842,CC(Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccsc1,train,5,0,1,58819
neg,NEG-C002843,CC(Oc1ccc(Cl)cc1)C(=O)NNC(=O)CC1CCS(=O)(=O)C1,train,8,0,1,102038
neg,NEG-C002844,CC(Oc1ccc(Cl)cc1Cl)C(=O)N/N=C1/CCCc2ccccc21,train,5,0,1,244643
neg,NEG-C002845,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccncc1,train,5,0,1,86726
neg,NEG-C002846,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnn(C)n1,train,4,0,1,11168
neg,NEG-C002847,CC(Oc1ccc(Cl)cc1Cl)c1nc(-c2nonc2N)no1,train,5,0,1,34945
neg,NEG-C002848,CC(Oc1ccc(F)c(F)c1)C(=O)O,train,8,0,1,502631
neg,NEG-C002849,CC(Oc1ccc(F)cc1Cl)C(=O)O,train,8,0,1,445039
neg,NEG-C002850,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,401702
neg,NEG-C002854,CC(Oc1ccc2ncc(/C=C/C(=O)O)c(C3CC3)c2c1)c1c(Cl)cccc1C1CC1,train,5,0,1,383997
neg,NEG-C002855,CC(Oc1cccc(C(C)(C)C)c1)C(=O)N(C)CCC(=O)O,train,8,0,1,195196
neg,NEG-C002856,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)Sc1ncccc1C(=O)N2C,train,8,0,1,328941
neg,NEG-C002857,CC(Oc1cccc(Cl)c1)c1nc(-c2ccc(=O)[nH]c2)no1,train,4,0,1,83251
neg,NEG-C002858,CC(Oc1cccc(F)c1)C(=O)O,train,8,0,1,446181
neg,NEG-C002859,CC(Oc1cccc2ccccc12)C(=O)O,train,5,0,1,39021
neg,NEG-C002861,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,train,8,0,1,548782
neg,NEG-C002863,CC(Oc1ccccc1)C(=O)NCc1cc(-c2ccncc2)nn1C,train,8,0,1,253930
neg,NEG-C002864,CC(Oc1ccccc1)C(=O)NCc1nnnn1C1CCCCC1,train,8,0,1,191232
neg,NEG-C002865,CC(Oc1ccccc1)C(=O)Nc1cccc(-c2cnc3n2CCC3)c1,train,8,0,1,311058
neg,NEG-C002866,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,train,5,0,1,520003
neg,NEG-C002868,CC(Oc1ccccc1Cl)C(=O)Nc1ccc2onc(CN3CCOCC3)c2c1,train,8,0,1,312351
neg,NEG-C002869,CC(Oc1ccccc1F)C(=O)Nc1ccc(-c2nc(-c3ccccc3)no2)cc1,train,8,0,1,348118
neg,NEG-C002870,CC(Oc1ccccc1F)C(=O)O,train,8,0,1,446215
neg,NEG-C002872,CC(SC(F)(F)F)C(=O)Nc1ncnn1-c1ncccn1,train,5,0,1,9013
neg,NEG-C002873,CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,train,8,0,1,254870
neg,NEG-C002875,CC(Sc1nc2c(N)ncnc2n1Cc1ccccc1)C(=O)O,train,5,0,1,91286
neg,NEG-C002876,CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O,train,8,0,1,57469
neg,NEG-C002877,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O,train,5,0,1,466020
neg,NEG-C002878,CC(Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)NC(=O)NC1CC1,train,8,0,1,144423
neg,NEG-C002879,CC(c1c[nH]c2ccccc12)C(O)C(=O)O,train,5,0,1,26061
neg,NEG-C002880,CC(c1cc(F)ccc1F)N(C)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1,train,8,0,1,522207
neg,NEG-C002881,CC(c1ccc(Cl)cc1)N(C)C(=O)C1CCc2n[nH]nc2C1,train,5,0,1,136886
neg,NEG-C002882,CC(c1cccc(C#N)c1)N(C)C(=O)CCc1[nH]nc2ccccc12,train,8,0,1,282858
neg,NEG-C002883,CC(c1cccc(O)c1)N(C)C(=O)NC1CCCCCC1,train,5,0,1,195515
neg,NEG-C002884,CC(c1cccc(O)c1)N(C)C(=O)c1cn(C(C)(C)C)nn1,train,8,0,1,148832
neg,NEG-C002885,CC(c1ccccc1)C1CC(=O)N(c2ccc(Cl)c(Cl)c2)C1=O,train,3,0,1,527349
neg,NEG-C002887,CC(c1ccccc1)N1CC(C(=O)O)CC1=O,train,8,0,1,44185
neg,NEG-C002888,CC(c1ccccc1)S(=O)(=O)NC(=O)C1CCC(F)(F)CC1,train,8,0,1,102187
neg,NEG-C002889,CC(c1ccccc1)c1nc(-c2ccc(NS(C)(=O)=O)cc2)no1,train,5,0,1,167857
neg,NEG-C002890,CC(c1ccccc1)n1ccc(NC(=O)C2(C(=O)O)CC2)n1,train,5,0,1,130915
neg,NEG-C002891,CC(c1ccccc1Cl)N1CCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CC1,train,8,0,1,281515
neg,NEG-C002893,CC(c1nc(C2(c3cccc(C(F)(F)F)c3)CCCCC2)no1)S(C)(=O)=O,train,5,0,1,220376
neg,NEG-C002896,CC/C(=N/NC(=O)C1CC1c1ccccc1)c1cccc(Cl)c1,train,5,0,1,248163
neg,NEG-C002897,CC/C(=N/NC(=O)CCn1nnc2ccccc21)c1ccccc1,train,4,0,1,214732
neg,NEG-C002898,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,train,5,0,1,533575
neg,NEG-C002899,CC/C(=N\NC(=O)c1cccnc1)c1ccc(Br)s1,train,5,0,1,37711
neg,NEG-C002900,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,train,8,0,1,486773
neg,NEG-C002901,CC/C=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CS[C@H]12)c1csc(N)n1,train,13,0,1,359036
neg,NEG-C002902,CC/C=C/C(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O,train,1,0,1,545625
neg,NEG-C002903,CC/C=C/C=C/C1(C)OC(OC)=C(C(=O)C2C(C)C(=O)c3cc(OC)c(O)c(O)c3C2(C)O)C1=O,train,5,0,1,387748
neg,NEG-C002904,CC/C=C/CC1=C(CCCCCCCC(=O)O)CCC1=O,train,4,0,1,237191
neg,NEG-C002905,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)c1ccccc1O,train,5,0,1,409468
neg,NEG-C002907,CC/C=C\CC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O,train,5,0,1,540787
neg,NEG-C002908,CC/C=C\CC1C(CC(=O)O)CCC1OC1OC(CO)C(O)C(O)C1O,train,8,0,1,237949
neg,NEG-C002909,CC/C=C\C[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O,train,4,0,1,237186
neg,NEG-C002910,CC/C=C\C[C@H]1C(=O)CC[C@@H]1CC(=O)O,train,5,0,1,31885
neg,NEG-C002911,CC/C=C\[C@H](O)[C@H](O)C1=C(C)C(=O)[C@]2(O1)C(=O)N[C@@](OC)(C(=O)c1ccccc1)[C@@H]2O,train,5,0,1,545620
neg,NEG-C002912,CC1(C(=O)N2CCc3cc(F)c(C(=O)O)cc3C2)CCCOC1,train,5,0,1,179575
neg,NEG-C002916,CC1(C(=O)NCc2cccc(F)c2)CCCN(C(=O)CSc2ccccc2)C1,train,8,0,1,339061
neg,NEG-C002917,CC1(C(=O)NS(=O)(=O)c2cc(Br)cs2)CC1,train,5,0,1,439291
neg,NEG-C002918,CC1(C(=O)NS(=O)(=O)c2cccs2)CCOC1,train,7,0,1,4038
neg,NEG-C002919,CC1(C(=O)Nc2ccccc2C(=O)O)Cc2ccccc2C(=O)O1,train,8,0,1,202737
neg,NEG-C002920,CC1(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)CCOCC1,train,6,0,1,166563
neg,NEG-C002921,CC1(C(=O)O)CC(=O)N=C2C=CC=CN21,train,5,0,1,541
neg,NEG-C002922,CC1(C(=O)O)CC(O)CN1,train,6,0,1,428662
neg,NEG-C002923,CC1(C(=O)O)CC2CCC(C1)S2(=O)=O,train,8,0,1,442665
neg,NEG-C002924,CC1(C(=O)O)CCC(C(=O)NNC(=O)c2ccccc2Cl)C1(C)C,train,5,0,1,182141
neg,NEG-C002925,CC1(C(=O)O)CCCCN1C(=O)c1ccccc1,train,4,0,1,69984
neg,NEG-C002926,CC1(C(=O)O)CCCN(C(=O)C2CC=CCC2)C1,train,4,0,1,77517
neg,NEG-C002928,CC1(C(=O)O)CCCN(C(=O)Cc2cnn3ccccc23)C1,train,8,0,1,138287
neg,NEG-C002929,CC1(C(=O)O)CCCN(C(=O)c2ccc(Cl)c3cccnc23)C1,train,5,0,1,166231
neg,NEG-C002930,CC1(C(=O)O)CCCN(C(=O)c2ccccc2)C1,train,4,0,1,70020
neg,NEG-C002932,CC1(C(=O)O)CCN(C(=O)C2CCC3(CC2)NC(=O)NC3=O)C1,train,5,0,1,108895
neg,NEG-C002933,CC1(C(=O)O)CCN(C(=O)c2ccc(Cl)cc2F)C1,train,8,0,1,39424
neg,NEG-C002934,CC1(C(=O)O)CCN(C(=O)c2ccccc2)CC1,train,6,0,1,69936
neg,NEG-C002935,CC1(C(=O)O)CCOC12CC2(F)F,train,5,0,1,434791
neg,NEG-C002936,CC1(C(=O)O)COc2ccccc2O1,train,8,0,1,904
neg,NEG-C002938,CC1(C)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21,train,5,0,1,246533
neg,NEG-C002939,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,train,4,0,1,497393
neg,NEG-C002940,CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1,train,16,0,2,477671
neg,NEG-C002941,CC1(C)C(=O)N2c3ccccc3C(O)(CC(C(=O)O)n3cnc4ccccc4c3=O)C2N1O,train,8,0,1,351427
neg,NEG-C002945,CC1(C)C(=O)Nc2cc(C(=O)NCc3cccc(N4CCOCC4)n3)ccc21,train,5,0,1,318357
neg,NEG-C002946,CC1(C)C(=O)Nc2cc(C(=O)NCc3ccccc3)ccc21,train,5,0,1,209861
neg,NEG-C002947,CC1(C)C(=O)Nc2cc(C(=O)O)ccc21,train,5,0,1,11947
neg,NEG-C002948,CC1(C)C(=O)Nc2ccc(C(=O)N3CCC(S(C)(=O)=O)C3)cc21,train,6,0,1,142907
neg,NEG-C002949,CC1(C)C(=O)Nc2ccc(C(=O)NC3CCC(O)CC3)cc21,train,5,0,1,186689
neg,NEG-C002950,CC1(C)C(=O)Nc2ccc(C(=O)Nc3ccc(-n4cnnc4)cc3)cc21,train,8,0,1,243985
neg,NEG-C002951,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,train,8,0,1,511634
neg,NEG-C002955,CC1(C)C2CCC1(C)C(OC(=O)C(O)(CC(=O)O)CC(=O)O)C2,train,5,0,1,153296
neg,NEG-C002956,CC1(C)C2CCC1(C)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)C2,train,5,0,1,153301
neg,NEG-C002957,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,train,4,0,1,459524
neg,NEG-C002958,CC1(C)C2CN(C(=O)c3ccc(C(=O)O)cc3)CC21,train,5,0,1,97753
neg,NEG-C002959,CC1(C)C=CN2C(=O)C3=CCCN3C(=O)[C@@H]2C[C@@]12Nc1ccccc1C2=O,train,5,0,1,311232
neg,NEG-C002963,CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C3(O)CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1,train,5,0,1,386836
neg,NEG-C002964,CC1(C)C=Cc2cc(-c3coc4cc(O)ccc4c3=O)ccc2O1,train,5,0,1,275904
neg,NEG-C002965,CC1(C)CC(=NNC(=O)c2cc(C(C)(C)C)[nH]n2)CC(C)(C)N1,train,8,0,1,197533
neg,NEG-C002967,CC1(C)CC(=O)C/C(=N\NC(=O)c2sc3ccccc3c2Cl)C1,train,8,0,1,166188
neg,NEG-C002968,CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2Cc1ccccc1,train,8,0,1,369837
neg,NEG-C002969,CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(Cl)cc1Cl,train,5,0,1,242483
neg,NEG-C002970,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,train,10,0,1,538865
neg,NEG-C002971,CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3)nn1C2c1cccc(O)c1,train,6,0,1,351163
neg,NEG-C002973,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,train,5,0,1,546379
neg,NEG-C002974,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,train,6,0,1,536132
neg,NEG-C002975,CC1(C)CC(=O)C=C(Nc2ccc3c(c2)Cc2ccccc2-3)C1,train,5,0,1,541876
neg,NEG-C002978,CC1(C)CC(=O)c2c(O)cc(OCC(=O)Nc3cccc4ncccc34)cc2O1,train,5,0,1,331727
neg,NEG-C002982,CC1(C)CC(NC(=O)C(F)(F)F)CC(C)(CNC(=O)C(F)(F)F)C1,train,8,0,1,75178
neg,NEG-C002984,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1,train,5,0,1,538298
neg,NEG-C002985,CC1(C)CC(NC(=O)Cn2ccc(C(F)(F)F)n2)C(C)(C)O1,train,8,0,1,510993
neg,NEG-C002986,CC1(C)CC(NC(=O)Nc2ccc(C(N)=O)nc2)CCO1,train,5,0,1,75840
neg,NEG-C002988,CC1(C)CC(NC(=O)Nc2nnc(C(C)(C)C)s2)CCO1,train,8,0,1,79327
neg,NEG-C002989,CC1(C)CC(NC(=O)c2cc(-c3ccccc3O)n[nH]2)CO1,train,8,0,1,138312
neg,NEG-C002990,CC1(C)CC(NC(=O)c2cc[nH]c(=O)c2)c2ccccc2O1,train,5,0,1,171487
neg,NEG-C002991,CC1(C)CC(NC(=O)c2ccc(-n3cnnn3)cc2Cl)CCO1,train,5,0,1,98556
neg,NEG-C002992,CC1(C)CC(NC(=O)c2cccc(C(=O)O)n2)CCO1,train,6,0,1,71681
neg,NEG-C002993,CC1(C)CC(NC(=O)c2ccnc3ccncc23)CCS1(=O)=O,train,5,0,1,138757
neg,NEG-C002995,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,train,5,0,1,512953
neg,NEG-C002996,CC1(C)CC1(C(=O)O)c1cccc(C#N)c1,train,5,0,1,40732
neg,NEG-C002997,CC1(C)CC2(CC(c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1,train,8,0,1,212447
neg,NEG-C003000,CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3O,train,8,0,1,111901
neg,NEG-C003001,CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)C=CC2(C(=O)O)CC1OC1OC(CO)C(O)C(O)C1O,train,4,0,1,423622
neg,NEG-C003002,CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(OC9OC(COC%10OC(CO)C(O)C(O)C%10O)C(O)C(O)C9O)C8O)C7O)C6O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(=O)O)CC1O,train,3,0,1,428123
neg,NEG-C003004,CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1,train,6,0,1,395613
neg,NEG-C003005,CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl,train,13,0,1,333270
neg,NEG-C003006,CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,train,10,0,1,340305
neg,NEG-C003007,CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,train,11,0,1,340300
neg,NEG-C003009,CC1(C)CCC(NC(=O)C2CC23CCOc2ccccc23)(C(N)=O)CC1,train,8,0,1,323997
neg,NEG-C003011,CC1(C)CCC(NC(=O)c2ccc3cncn3c2)CC1,train,2,0,1,145253
neg,NEG-C003012,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,train,8,0,1,532030
neg,NEG-C003013,CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCNCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1,train,4,0,1,423212
neg,NEG-C003014,CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1,train,6,0,1,423203
neg,NEG-C003015,CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,train,4,0,1,416376
neg,NEG-C003016,CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1,train,3,0,1,425923
neg,NEG-C003018,CC1(C)CCCC1C(=O)NS(=O)(=O)c1cncc(Cl)c1,train,8,0,1,46540
neg,NEG-C003019,CC1(C)CCCC2(C)C1C(O)C=C(CO)C2(O)C(=O)O,train,8,0,1,114206
neg,NEG-C003020,CC1(C)CCCC2(C)C1C(O)C=C(CO)C2(O)CO,train,5,0,1,114980
neg,NEG-C003022,CC1(C)CCCC2(C)C3=C(C(=O)OC3O)C(O)CC12,train,8,0,1,111770
neg,NEG-C003023,CC1(C)CCCC2(C)C=C(C(=O)O)C(O)CC12,train,5,0,1,78524
neg,NEG-C003025,CC1(C)CCCCC1NCc1csc(-c2cccc(C(=O)O)c2)n1,train,4,0,1,535532
neg,NEG-C003026,CC1(C)CCCN(C(=O)NCCNc2nccc(C(F)(F)F)n2)CC1,train,5,0,1,152331
neg,NEG-C003027,CC1(C)CCCN1C(=O)NCc1cccc(C(=O)O)c1,train,5,0,1,105740
neg,NEG-C003028,CC1(C)CCC[C@@]2(C)C1[C@H](OC(=O)/C=C/C=C/C(=O)O)C=C1COC(=O)[C@@]12O,train,5,0,1,322566
neg,NEG-C003029,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,train,8,0,1,511861
neg,NEG-C003031,CC1(C)CC[C@]2(C(=O)NCC(F)(F)F)CC[C@]3(C)[C@H](C(=O)C[C@@H]4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,5,0,1,413347
neg,NEG-C003032,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,train,6,0,1,404508
neg,NEG-C003035,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C(=O)C[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2C1,train,5,0,1,498237
neg,NEG-C003038,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,train,6,0,1,423806
neg,NEG-C003039,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1O,train,7,0,1,420133
neg,NEG-C003040,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,train,6,0,1,556159
neg,NEG-C003042,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,train,4,0,1,554035
neg,NEG-C003043,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(CO)C5CC[C@]43C)[C@@H]2[C@@H]1O,train,4,0,1,554014
neg,NEG-C003044,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,8,0,1,555763
neg,NEG-C003046,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,6,0,1,556207
neg,NEG-C003047,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,8,0,1,499621
neg,NEG-C003048,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,5,0,1,423341
neg,NEG-C003049,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,2,0,1,407490
neg,NEG-C003050,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@@H]1O,train,5,0,1,554073
neg,NEG-C003051,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5[C@H](O)C[C@]43C)[C@@H]2C1,train,3,0,1,554062
neg,NEG-C003052,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1,train,4,0,1,407389
neg,NEG-C003053,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,4,0,1,409464
neg,NEG-C003056,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,train,8,0,1,415544
neg,NEG-C003057,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,train,4,0,1,425557
neg,NEG-C003063,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,train,4,0,1,407650
neg,NEG-C003065,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CC[C@]43C)[C@@H]2C1,train,4,0,1,499781
neg,NEG-C003066,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1,train,6,0,1,423781
neg,NEG-C003068,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1,train,8,0,1,423769
neg,NEG-C003069,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,train,6,0,1,556113
neg,NEG-C003072,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,train,6,0,1,423787
neg,NEG-C003073,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,train,8,0,1,423761
neg,NEG-C003075,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,train,6,0,1,556123
neg,NEG-C003076,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2C1O,train,3,0,1,499144
neg,NEG-C003077,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,7,0,1,556096
neg,NEG-C003078,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,6,0,1,423332
neg,NEG-C003079,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,6,0,1,423734
neg,NEG-C003081,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1,train,6,0,1,423253
neg,NEG-C003082,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,train,5,0,1,420141
neg,NEG-C003084,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,train,7,0,1,426778
neg,NEG-C003085,CC1(C)CC[C@]2(NC(=O)C(C)(F)F)CC[C@]3(C)[C@H](C(=O)C=C4[C@@]5(C)C=C(C#N)C(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,train,5,0,1,413227
neg,NEG-C003086,CC1(C)CC[S+]([O-])c2ccc(C#Cc3ncc(C(=O)O)cn3)cc21,train,8,0,1,204263
neg,NEG-C003088,CC1(C)CCc2[nH]c(=O)c(C(=O)O)cc2C1,train,8,0,1,28263
neg,NEG-C003089,CC1(C)CCc2cc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc2O1,train,5,0,1,367217
neg,NEG-C003090,CC1(C)CCc2cc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc2O1,train,8,0,1,340394
neg,NEG-C003091,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,train,5,0,1,543544
neg,NEG-C003092,CC1(C)CN(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccccc1,train,8,0,1,255743
neg,NEG-C003093,CC1(C)CN(C(=O)c2ccc(OCC(=O)O)cc2)CCCO1,train,8,0,1,147529
neg,NEG-C003095,CC1(C)CN(CCNC(=O)C2CC(=O)Nc3cc(F)ccc32)CCO1,train,5,0,1,230421
neg,NEG-C003096,CC1(C)CN(CCNc2nc(C(F)(F)F)ns2)CCO1,train,7,0,1,17871
neg,NEG-C003097,CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21,train,9,0,1,336477
neg,NEG-C003098,CC1(C)COCCN1CCNC(=O)N1CCS(=O)(=O)CC1,train,5,0,1,53799
neg,NEG-C003099,CC1(C)COc2cc(NC(=O)c3cccc(Cl)c3)ccc2NC1=O,train,8,0,1,205690
neg,NEG-C003100,CC1(C)COc2ccc(C(=O)NCc3ccn[nH]3)cc21,train,8,0,1,96066
neg,NEG-C003101,CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,train,6,0,1,424098
neg,NEG-C003102,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O,train,16,0,1,154203
neg,NEG-C003103,CC1(C)C[C@@H]1C(=O)N1CCOC(c2nn[nH]n2)C1,train,13,0,1,18032
neg,NEG-C003108,CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1,train,5,0,1,143916
neg,NEG-C003109,CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1,train,5,0,1,472741
neg,NEG-C003110,CC1(C)Cc2c(sc3[nH]c(=S)n(C4CCCCC4)c(=O)c23)CO1,train,8,0,1,186654
neg,NEG-C003111,CC1(C)Cc2c(sc3nc(-c4ccccc4)n(N)c(=O)c23)CO1,train,4,0,1,167320
neg,NEG-C003113,CC1(C)Cc2nc3nc(S)n(-c4ccccc4)c(=O)c3cc2CO1,train,10,0,2,207122
neg,NEG-C003114,CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,train,16,0,1,21765
neg,NEG-C003115,CC1(C)NC2N(C1=O)c1ccccc1C2(O)CC(C(=O)O)n1cnc2ccccc2c1=O,train,10,0,1,351376
neg,NEG-C003116,CC1(C)OB(O)c2cc(NC(=O)c3ccc(-n4cccn4)cc3Cl)ccc21,train,4,0,1,242329
neg,NEG-C003117,CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21,train,5,0,1,465696
neg,NEG-C003118,CC1(C)OC(C(=O)NCc2ccccc2)C(C(=O)NCc2ccccc2)O1,train,3,0,1,317744
neg,NEG-C003121,CC1(C)OC2OC(C(=O)NNC(=O)COc3ccc(Cl)cc3Cl)C3OC(C)(C)OC3C2O1,train,5,0,1,291539
neg,NEG-C003122,CC1(C)OCC2CC21NC(=O)c1cnn2ccc(N)cc12,train,5,0,1,100025
neg,NEG-C003123,CC1(C)OCCC1CNC(=O)c1ccccc1CCC(=O)O,train,5,0,1,191886
neg,NEG-C003124,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,train,5,0,1,459428
neg,NEG-C003125,CC1(C)OCCC1NC(=O)c1ccc(C(=O)O)cc1,train,8,0,1,70230
neg,NEG-C003126,CC1(C)OC[C@H](NC(=O)Nc2ccc(Br)cc2Br)[C@H](c2ccccc2)O1,train,3,0,1,251178
neg,NEG-C003129,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O,train,5,0,1,506125
neg,NEG-C003130,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(=O)nc[nH]c21,train,5,0,1,46159
neg,NEG-C003131,CC1(C)O[C@H]2CC(=O)OC[C@@]23C1=C(O)C(=O)[C@]1(C)C3CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@]321,train,7,0,1,386659
neg,NEG-C003132,CC1(C)O[C@H]2CC(=O)OC[C@]23[C@H]2CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]2(C)[C@@H](O)C(=O)[C@@H]13,train,8,0,1,387763
neg,NEG-C003133,CC1(C)Oc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)c([N+](=O)[O-])cc2-c2c1cnn2-c1ccc(C(=O)O)cc1,train,1,0,1,408554
neg,NEG-C003136,CC1(C)Oc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2O1,train,5,0,1,391546
neg,NEG-C003137,CC1(C)Oc2ccc(NC(=O)C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2O1,train,4,0,1,312752
neg,NEG-C003138,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,train,2,0,1,549340
neg,NEG-C003139,CC1(C)SC(CN2C(=O)c3ccccc3C2=O)NC1C(=O)O,train,7,0,1,93766
neg,NEG-C003143,CC1(C)SC[C@H](C(=O)O)NC1=O,train,8,0,1,431598
neg,NEG-C003144,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2[C@H]1C(=O)O,train,2,0,1,385296
neg,NEG-C003145,CC1(C)S[C@@H]2[C@H](NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O,train,13,0,1,135301
neg,NEG-C003146,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O,train,5,0,1,135280
neg,NEG-C003149,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,train,17,0,1,139301
neg,NEG-C003150,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)CC2S(=O)(=O)C1(C)C,train,8,0,1,495229
neg,NEG-C003151,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OCOC(=O)[C@@H]1N2C(=O)C[C@H]2S(=O)(=O)C1(C)C,train,8,0,1,495242
neg,NEG-C003152,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,train,16,0,1,542881
neg,NEG-C003153,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,train,13,0,1,290829
neg,NEG-C003154,CC1(C)[C@@H](OC(=O)CCC(=O)O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,train,9,0,1,414513
neg,NEG-C003155,CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,train,4,0,1,416242
neg,NEG-C003156,CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,train,6,0,1,420895
neg,NEG-C003157,CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,train,36,0,1,420808
neg,NEG-C003158,CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)O,train,5,0,1,5494
neg,NEG-C003159,CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,train,13,0,1,435723
neg,NEG-C003160,CC1(C)[C@H](C(=O)O)[C@H]1c1ccncc1Cl,train,4,0,1,12616
neg,NEG-C003162,CC1(C)c2cccc(C(=O)NO)c2CN1c1cnc(C(F)(F)F)cn1,train,5,0,1,516270
neg,NEG-C003163,CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(Cl)cc3)n2CCN1C(=O)CN,train,5,0,1,335259
neg,NEG-C003164,CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN,train,5,0,1,335604
neg,NEG-C003165,CC1(C2CC2)NC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,train,5,0,1,37808
neg,NEG-C003166,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,train,8,0,1,491729
neg,NEG-C003167,CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13,train,5,0,1,470136
neg,NEG-C003168,CC1(CCC(=O)O)CCC(=O)N1,train,8,0,1,501644
neg,NEG-C003169,CC1(CCCNC(=O)NCCCC[C@H](N)C(=O)O)N=N1,train,5,0,1,33884
neg,NEG-C003171,CC1(CNC(=O)c2cccc(S(=O)(=O)Cc3ccccc3)c2)CCOC1C1CC1,train,5,0,1,357291
neg,NEG-C003172,CC1(CNC(=O)c2cnc(-c3ccccc3)[nH]2)COC1,train,8,0,1,96027
neg,NEG-C003173,CC1(CNS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)COC1,train,8,0,1,26373
neg,NEG-C003175,CC1(CO)CC(O)C2(C)CCC3(C)C(=CCC4C5(C=O)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,6,0,1,420938
neg,NEG-C003177,CC1(CO)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,train,3,0,1,421020
neg,NEG-C003178,CC1(N)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1,train,5,0,1,170000
neg,NEG-C003181,CC1(NC(=O)Nc2cnc(-c3ccccc3)nc2)CCC1,train,8,0,1,135410
neg,NEG-C003183,CC1(NC(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CCOC1,train,8,0,1,60238
neg,NEG-C003188,CC1(NS(=O)(=O)c2cc(Cl)cnc2N)CCOC1,train,8,0,1,4241
neg,NEG-C003190,CC1(NS(=O)(=O)c2ccc(Cl)cc2)CCS(=O)(=O)C1,train,16,0,1,15535
neg,NEG-C003191,CC1(NS(=O)(=O)c2ccc(O)c(C(=O)O)c2)CCS(=O)(=O)C1,train,8,0,1,28704
neg,NEG-C003193,CC1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=O)C1,train,4,0,1,239701
neg,NEG-C003194,CC1(O)CC(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C21,train,5,0,1,380393
neg,NEG-C003195,CC1(O)CC2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3S)=CC3=C(C(=O)c4cccc(O)c4C3=O)C2(O)C(=O)C1O,train,8,0,1,409107
neg,NEG-C003196,CC1(O)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C21,train,8,0,1,380336
neg,NEG-C003197,CC1(O)CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,train,8,0,1,68281
neg,NEG-C003198,CC1(O)CCN(C2CCN(C(=O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)C1,train,5,0,1,345107
neg,NEG-C003199,CC1(O)CN(C(=O)c2cc3ccc(C(F)(F)F)cc3[nH]c2=O)C1,train,8,0,1,85673
neg,NEG-C003200,CC1(O)CN(C(=O)c2ccc3c(c2)NC(=O)CS3)C1,train,8,0,1,42205
neg,NEG-C003201,CC1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1,train,5,0,1,453554
neg,NEG-C003202,CC1(O)Cc2oc3cc(O)c(O)cc3c(=O)c2CO1,train,5,0,1,39074
neg,NEG-C003203,CC1(OCC(=O)Nc2c(-c3ccccc3)[nH]c3ccccc23)CCC1,train,5,0,1,312988
neg,NEG-C003204,CC1(S(=O)(=O)NC(=O)C(F)(F)Cc2ccccc2)CC1,train,8,0,1,43064
neg,NEG-C003206,CC1(c2ccc(Br)cc2)NC(=O)c2ccccc2N1,train,4,0,1,84896
neg,NEG-C003208,CC1(c2ccc(CNC(=O)c3cc4c(C(F)(F)F)cc(=O)[nH]c4o3)cc2)NC(=O)NC1=O,train,8,0,1,274586
neg,NEG-C003209,CC1(c2ccc(F)c(F)c2)CC1C(=O)NC1CC(NS(C)(=O)=O)C1,train,8,0,1,141575
neg,NEG-C003210,CC1(c2ccc(F)c(F)c2)CC1C(=O)O,train,8,0,1,10385
neg,NEG-C003211,CC1(c2ccc(F)cc2)CC1NC(=O)Cc1ccn[nH]1,train,8,0,1,92767
neg,NEG-C003212,CC1(c2ccc(F)cc2)NC(=O)N(CC(=O)O)C1=O,train,8,0,1,22528
neg,NEG-C003213,CC1(c2ccc(S(C)(=O)=O)cc2)NC(=O)N(Cc2ccn(-c3ccccc3F)n2)C1=O,train,8,0,1,306796
neg,NEG-C003214,CC1(c2cccc(-c3noc(C4CC4c4ccc(F)cc4)n3)c2)NC(=O)NC1=O,train,5,0,1,304204
neg,NEG-C003215,CC1(c2cccc(-c3noc(CN4CCc5ccccc5C4=O)n3)c2)NC(=O)NC1=O,train,8,0,1,330735
neg,NEG-C003216,CC1(c2cccc(C(=O)N3CC4COCC(C3)O4)c2)NC(=O)NC1=O,train,6,0,1,176519
neg,NEG-C003217,CC1(c2cccc(CNC(=O)CN3C(=O)Cn4c(cc5ccccc54)C3=O)c2)NC(=O)NC1=O,train,8,0,1,363300
neg,NEG-C003218,CC1(c2cccc(NC(=O)CCC3CCNCC3)c2)NC(=O)NC1=O,train,8,0,1,231573
neg,NEG-C003221,CC1(c2nocc2C(=O)O)COC1,train,5,0,1,439234
neg,NEG-C003223,CC12CC(c3ccc(O)cc3O1)C13OC1(c1ccc(O)cc1O)Oc1cc(-c4cc5ccc(O)cc5o4)cc(O)c1C3C2=O,train,8,0,1,413585
neg,NEG-C003225,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,train,7,0,1,465244
neg,NEG-C003228,CC12CCC(C(=O)NCCCCCNC(=O)C34CCC(C)(C(=O)C3)C4(C)C)(CC1=O)C2(C)C,train,5,0,1,396791
neg,NEG-C003229,CC12CCC(C(=O)Nc3ccc4c(c3)OCCO4)(CC1=O)C2(C)C,train,1,0,1,263440
neg,NEG-C003230,CC12CCC(C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1)C(C)(C)O2,train,5,0,1,327542
neg,NEG-C003231,CC12CCC3C(C)(C)C(O)CCC3(C)C1Cc1c(oc(C(=O)O)cc1=O)O2,train,5,0,1,324985
neg,NEG-C003232,CC12CCC3C(C1)c1c(cc(O)c(C(=O)c4ccccc4)c1OC3(C)C)O2,train,8,0,1,354208
neg,NEG-C003233,CC12CCC3C1C(c1c(cc(O)c(C(=O)c4ccccc4)c1O)O2)C3(C)C,train,13,0,1,354216
neg,NEG-C003236,CC1=C(C#N)[C@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1,train,5,0,1,328629
neg,NEG-C003241,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3ccccn3)c2)NC(=O)N1,train,5,0,1,383590
neg,NEG-C003242,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1,train,5,0,1,532784
neg,NEG-C003243,CC1=C(C(=O)Nc2cccc(-c3n[nH]c(C4CC4)n3)c2)C(C)n2nnnc2N1C,train,8,0,1,257540
neg,NEG-C003244,CC1=C(C(=O)Nc2cccc(C)n2)C(c2ccsc2)C2=C(CCCC2=O)N1,train,8,0,1,311166
neg,NEG-C003245,CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)NC(=S)N1,train,16,0,1,167238
neg,NEG-C003246,CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)NC(=S)N1C,train,8,0,1,249824
neg,NEG-C003249,CC1=C(C(=O)Nc2ccccc2C)C(c2cccnc2)n2ncnc2N1,train,8,0,1,247509
neg,NEG-C003250,CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)NC(=S)N1,train,8,0,1,168626
neg,NEG-C003251,CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)n2nc(SCc3ccccc3Cl)nc2N1,train,8,0,1,362215
neg,NEG-C003252,CC1=C(C(=O)Nc2cnn(-c3ncccc3C#N)c2)CCC1,train,6,0,1,124629
neg,NEG-C003253,CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC(=O)/C=C/c2ccc(O)cc2)C1,train,8,0,1,369107
neg,NEG-C003255,CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1,train,5,0,1,369131
neg,NEG-C003256,CC1=C(C(=O)O)C(C)n2ncnc2N1C,train,5,0,1,441469
neg,NEG-C003257,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,train,5,0,1,139347
neg,NEG-C003258,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,train,10,0,1,131493
neg,NEG-C003259,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,train,13,0,1,131384
neg,NEG-C003260,CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1,train,13,0,1,412448
neg,NEG-C003261,CC1=C(C(=O)OC(C)C)C(c2cccnc2)n2nnnc2N1,train,13,0,2,67442
neg,NEG-C003262,CC1=C(C(=O)OC(C)C)C(c2ccco2)C2=C(CCCC2=O)N1,train,8,0,1,222896
neg,NEG-C003264,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,train,4,0,1,523919
neg,NEG-C003265,CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1,train,5,0,1,379841
neg,NEG-C003266,CC1=C(C(=O)OCC2CCCO2)C(c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1,train,8,0,1,367868
neg,NEG-C003267,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,train,8,0,1,474107
neg,NEG-C003268,CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1,train,13,0,1,413863
neg,NEG-C003269,CC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(Br)cc2)NC(=O)N1,train,5,0,1,279004
neg,NEG-C003270,CC1=C(C(=O)OCCc2ccccc2)C(c2ccc3c(c2)OCO3)NC(=O)N1,train,5,0,1,308836
neg,NEG-C003271,CC1=C(C(=O)OCc2ccccc2)C(c2ccccn2)n2nnnc2N1,train,8,0,1,205079
neg,NEG-C003272,CC1=C(C(=O)OCc2ccccc2)C(c2ccsc2)NC(=O)N1C,train,4,0,1,210486
neg,NEG-C003275,CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O,train,8,0,1,341646
neg,NEG-C003276,CC1=C(C)CC(C(=O)NNC(=O)c2csc3c2CCC(C(C)(C)C)C3)C(C(=O)O)C1,train,8,0,1,360023
neg,NEG-C003278,CC1=C(CCC(C)CC(=O)O)[C@@]2(C)CCCC(C)(C)C2CC1=O,train,4,0,1,301935
neg,NEG-C003282,CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C,train,8,0,1,404046
neg,NEG-C003284,CC1=C(c2cccc(Cl)c2)S(=O)(=O)N=C1N1CCC(NC(=O)C2CCCO2)CC1,train,8,0,1,291687
neg,NEG-C003285,CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21,train,5,0,1,398398
neg,NEG-C003286,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2cccs2)CC1,train,4,0,1,315815
neg,NEG-C003289,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)c2cc(F)cc(F)c2)CC1,train,5,0,1,332536
neg,NEG-C003290,CC1=C2C(=NC(=O)C(C#N)C2c2cccc(Oc3ccccc3)c2)NN1,train,16,0,2,275673
neg,NEG-C003292,CC1=C2C(=O)C=C(CO)C2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](OC(=O)Cc2ccc(O)cc2)C1,train,5,0,1,354311
neg,NEG-C003293,CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2[C@@H](O)C1,train,5,0,1,514040
neg,NEG-C003295,CC1=C2CC(=O)C(C)CC/C=C(\C)CC2(O)OC1=O,train,8,0,1,107423
neg,NEG-C003296,CC1=C2CC(C)(C)CC2C(O)C2=C(C1)C(=O)OC2O,train,5,0,1,107470
neg,NEG-C003297,CC1=C2CC3OC3(C)CCC3OC3(C)CC2OC1=O,train,5,0,1,107489
neg,NEG-C003298,CC1=C2C[C@@]3(C)C(CCC[C@@H]3C)C(O)C2(O)OC1=O,train,5,0,1,111752
neg,NEG-C003299,CC1=C2C[C@H]3O[C@@]3(C)CCC3O[C@@]3(C)C[C@@]2(O)OC1=O,train,5,0,1,459810
neg,NEG-C003300,CC1=C2[C@@H](OC1=O)[C@H](O)[C@@]13[C@H]4C[C@@H](C(C)(C)C)[C@]15[C@@H](OC(=O)[C@@H]5O)O[C@]23C(=O)O4,train,8,0,1,288595
neg,NEG-C003301,CC1=C2[C@@H]([C@H](C)CC[C@H]2/C=C(\C)C(=O)O)[C@H](O)C1,train,4,0,1,111625
neg,NEG-C003302,CC1=CC(=O)C2C(C)(C)CCC[C@]2(C)[C@H]1CC[C@H](C)CC(=O)O,train,4,0,1,301939
neg,NEG-C003303,CC1=CC(=O)CC(C)(C)C1(O)/C=C/C(C)=C\C(=O)O,train,8,0,1,107573
neg,NEG-C003304,CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O,train,4,0,1,389392
neg,NEG-C003305,CC1=CC(=O)CC(C)(CO)C1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,272552
neg,NEG-C003306,CC1=CC(=O)CC(C)(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C1(O)/C=C/C(C)=C/C(=O)O,train,5,0,1,326019
neg,NEG-C003309,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,train,4,0,1,297515
neg,NEG-C003310,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(CO)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@]54O,train,5,0,1,540422
neg,NEG-C003311,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@]5(O)[C@@H](C)[C@H]4O,train,5,0,1,297525
neg,NEG-C003316,CC1=CC=C/C=C/[C@H](C)[C@@H](O)CC(=O)/C(C)=C/C[C@H](O)/C=C/[C@H](C)[C@H](O)[C@@H](C)/C=C(\C)C(=O)c2c(O)c(C)cc3c2C(=O)C=C(NC1=O)C3=O,train,5,0,1,419568
neg,NEG-C003318,CC1=CCC(C(=O)O)C(C(=O)Nc2nc3ccccc3s2)C1,train,8,0,1,127257
neg,NEG-C003320,CC1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)CC(OC(=O)/C=C/c3ccc(O)cc3)C12,train,6,0,1,381268
neg,NEG-C003321,CC1=C[C@@H](C)CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@]32C(=O)C=CC(=O)[C@@H]1O,train,8,0,1,410650
neg,NEG-C003322,CC1=C[C@@H]2C(=O)[C@]3(C=C(C)[C@H](O)[C@@]3(O)[C@@H]1O)[C@H](C)C[C@@H]1[C@H]2C1(C)C,train,8,0,1,299689
neg,NEG-C003324,CC1=C[C@]23C(=O)[C@@H](C=C(CO)[C@@H](O)[C@]2(O)[C@H]1O)[C@H]1[C@@H](C[C@H]3C)C1(C)C,train,16,0,1,484814
neg,NEG-C003327,CC1=NCC[C@@H](C(=O)O)N1,train,2,0,1,428503
neg,NEG-C003329,CC1=NN(C(=O)c2c(Cl)c(C)nn2C)C(O)(C(F)(F)F)C1,train,13,0,1,12472
neg,NEG-C003330,CC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(C)(C)C)C1,train,5,0,1,101766
neg,NEG-C003332,CC1=NN(C)C(=O)C1CC(=O)O,train,8,0,1,557990
neg,NEG-C003333,CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1,train,8,0,1,10604
neg,NEG-C003336,CC1=NN(c2nc(-c3ccc(I)cc3)cs2)C(=O)C1,train,8,0,1,36130
neg,NEG-C003337,CC1=NN=C(c2cc3c(F)cccc3s2)c2cc3oc(=O)[nH]c3cc2C1,train,8,0,1,238742
neg,NEG-C003338,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1,train,5,0,1,507412
neg,NEG-C003339,CC1=NNC(=O)C1CCC(=O)O,train,5,0,1,557985
neg,NEG-C003340,CC1=NNC(=O)C1CCNC(=O)c1nn(C)c2c1C[C@H](C)O[C@@H]2C,train,8,0,1,151641
neg,NEG-C003342,CC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1cc(F)ccc1F,train,5,0,1,37977
neg,NEG-C003343,CC1=NS(=O)(=O)N(C)C=C1C(=O)OCc1ccccc1Cl,train,5,0,1,451227
neg,NEG-C003344,CC1=NS(=O)(=O)NC(C)=C1CC(=O)Nc1cccc(O)c1,train,8,0,1,43656
neg,NEG-C003345,CC1=NS(=O)(=O)NC(C)=C1CCC(=O)Nc1ccc(O)cc1,train,7,0,1,69342
neg,NEG-C003346,CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,train,9,0,1,437831
neg,NEG-C003348,CC1=Nc2ccccc2/C1=C/c1[nH]c(=S)[nH]c1O,train,8,0,1,37208
neg,NEG-C003349,CC1=Nc2ccccc2C12CCN(C(=O)Nc1cnn(C)c1)CC2,train,8,0,1,221866
neg,NEG-C003350,CC1C(=O)CC2C3C(O)CC(C(=O)O)C12CC3(C)C,train,6,0,1,111739
neg,NEG-C003352,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2,train,8,0,1,520427
neg,NEG-C003353,CC1C(Cc2ccccc2)CCN1C(=O)c1cc(F)c2[nH]c(=O)ccc2c1,train,1,0,1,332626
neg,NEG-C003354,CC1C(O)C(=O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O,train,5,0,1,484926
neg,NEG-C003355,CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,train,5,0,1,549778
neg,NEG-C003357,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,5,0,1,498050
neg,NEG-C003358,CC1C/C=C/C(O)C(O)CC/C=C/c2cc(O)cc(O)c2C(=O)O1,train,5,0,1,226658
neg,NEG-C003360,CC1C2=CC(=O)OC2(O)CC2C1CCC1C(C)(C)CCC(O)C21C,train,8,0,1,301397
neg,NEG-C003361,CC1CC(=O)C2=C(C1)C1OC1C1(O)C2C(=O)c2cccc(O)c2C1O,train,5,0,1,247814
neg,NEG-C003362,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1,train,5,0,1,534156
neg,NEG-C003365,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O,train,8,0,1,534214
neg,NEG-C003366,CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)c(O)c3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,train,8,0,1,370618
neg,NEG-C003367,CC1CC(=O)[C@]2(O)C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,train,5,0,1,370551
neg,NEG-C003368,CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1,train,8,0,1,397585
neg,NEG-C003370,CC1CC(C(=O)Nc2nc(-c3ccccc3F)co2)CCO1,train,5,0,1,130521
neg,NEG-C003371,CC1CC(C(=O)O)CCS1(=O)=O,train,8,0,1,431810
neg,NEG-C003374,CC1CC(C)C(C(=O)Nc2cc(C3CCCOC3)[nH]n2)O1,train,5,0,1,112361
neg,NEG-C003375,CC1CC(C)CC2(C1)NC(=O)N(CC(=O)NC(C)C(O)c1ccc(F)cc1)C2=O,train,7,0,1,323944
neg,NEG-C003377,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1,train,6,0,1,547603
neg,NEG-C003378,CC1CC(C)CN(C(=O)CSC2=Nc3ccccc3C3=NC(C(C)C)C(=O)N23)C1,train,4,0,1,343356
neg,NEG-C003379,CC1CC(C)CN(C(C)(C)CNC(=O)c2ncnc3nc[nH]c23)C1,train,8,0,1,196106
neg,NEG-C003380,CC1CC(C)CN(S(=O)(=O)c2cc(C(=O)O)c(Cl)s2)C1,train,5,0,1,29004
neg,NEG-C003381,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1,train,5,0,1,540304
neg,NEG-C003382,CC1CC(CC(C)C(=O)Nc2cc(Cl)ccc2Cl)C(=O)O1,train,8,0,1,94983
neg,NEG-C003383,CC1CC(NC(=O)NCc2cccc(C(=O)O)c2)C(C)O1,train,7,0,1,105927
neg,NEG-C003386,CC1CC(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC(C)(C)C1,train,4,0,1,298911
neg,NEG-C003388,CC1CC(O)C2(C)C(C(=O)O)=CCCC2C1(C)CCc1ccoc1,train,5,0,1,299728
neg,NEG-C003389,CC1CC(OC2OC(COC(=O)/C=C/c3ccc(O)cc3)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C2O)Cc2cc(O)cc(O)c21,train,8,0,1,414939
neg,NEG-C003390,CC1CC1C(=O)N1CCCCC1C(=O)O,train,4,0,1,18201
neg,NEG-C003391,CC1CC1C(=O)NCC(=O)O,train,4,0,1,431440
neg,NEG-C003392,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1,train,5,0,1,510564
neg,NEG-C003393,CC1CC1C(=O)Nc1ccc(C(=O)O)cc1,train,8,0,1,25768
neg,NEG-C003394,CC1CC1C(=O)Nc1n[nH]c2nc(C(F)(F)F)ccc12,train,5,0,1,22473
neg,NEG-C003396,CC1CC2(O)OC(=O)C3=C2C(CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O,train,5,0,1,534138
neg,NEG-C003398,CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,train,9,0,1,508403
neg,NEG-C003399,CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)CC1,train,5,0,1,382234
neg,NEG-C003400,CC1CCC(N(C)C(=O)CS(=O)(=O)c2ccc(O)cc2)CC1,train,8,0,1,152052
neg,NEG-C003401,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1,train,8,0,1,543204
neg,NEG-C003403,CC1CCC(NC(=O)C2CC=CCC2C(=O)O)CC1,train,8,0,1,113225
neg,NEG-C003404,CC1CCC(NC(=O)CN2CCN(C(=O)c3cc(F)c[nH]c3=O)CC2)CC1,train,8,0,1,269974
neg,NEG-C003405,CC1CCC(NC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)CC1,train,5,0,1,297100
neg,NEG-C003406,CC1CCC(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1,train,8,0,1,452046
neg,NEG-C003407,CC1CCC(NS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)CC1,train,6,0,1,345293
neg,NEG-C003408,CC1CCC(O)(C(=O)O)CC1,train,8,0,1,436175
neg,NEG-C003412,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C[C@@H](O)[C@@H](O)C(C)(CO)C5CCC43C)C2C1(C)O,train,5,0,1,554043
neg,NEG-C003414,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,train,5,0,1,499152
neg,NEG-C003415,CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,train,8,0,1,499770
neg,NEG-C003416,CC1CCC2(C)C(C(=O)O)=CCCC2C1(C)CCC(CCO)COC(=O)/C=C/c1ccc(O)c(O)c1,train,6,0,1,404162
neg,NEG-C003418,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,train,8,0,1,540914
neg,NEG-C003419,CC1CCC2(C=O)C(CO)=CCCC2C1(C)CC(=O)O,train,5,0,1,153241
neg,NEG-C003420,CC1CCC2(CC1)C(Nc1cccc(Cl)c1)=NC(=S)N2CC#N,train,8,0,1,174240
neg,NEG-C003421,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,train,5,0,1,541113
neg,NEG-C003422,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCc1ccoc1,train,6,0,1,299750
neg,NEG-C003423,CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCC1=CC(=O)OC1O,train,8,0,1,297329
neg,NEG-C003424,CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCC1=CC(O)OC1=O,train,8,0,1,297347
neg,NEG-C003426,CC1CCC2C(=CCC(O)C2(C)C)C1(C)Cc1c(O)cc(CO)c(C=O)c1O,train,5,0,1,360364
neg,NEG-C003428,CC1CCC2C(C(=O)O)=COC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,train,13,0,1,153331
neg,NEG-C003429,CC1CCC2C(C)(C)C(O)C(O)CC2(C)C12Cc1c(O)cc(CO)c(C=O)c1O2,train,5,0,1,360422
neg,NEG-C003431,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(N)=O)C(=O)O)C3=O,train,5,0,1,400707
neg,NEG-C003433,CC1CCC2C(C)(C)[C@@H](O)CC[C@]2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(=O)O)C(=O)O)C3=O,train,4,0,1,400644
neg,NEG-C003435,CC1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1,train,6,0,1,226605
neg,NEG-C003436,CC1CCCC(NC(=O)C[S+]([O-])c2n[nH]c(C3CC3)n2)C1C,train,16,0,1,113828
neg,NEG-C003438,CC1CCCC(O)CC(=O)Cc2cc(O)cc(O)c2C(=O)O1,train,5,0,1,144590
neg,NEG-C003439,CC1CCCC(O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1,train,5,0,1,144585
neg,NEG-C003440,CC1CCCC(O)CCC/C=C/c2cc(OS(=O)(=O)O)cc(O)c2C(=O)O1,train,5,0,1,476710
neg,NEG-C003441,CC1CCCC(SCC(O)C(=O)O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1,train,8,0,1,266425
neg,NEG-C003442,CC1CCCC1NC(=O)N1CCC(Nc2ccc3nccn3n2)C1,train,5,0,1,193484
neg,NEG-C003444,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,train,9,0,1,464932
neg,NEG-C003446,CC1CCCCC1NC(=O)C1CN(c2cc(-n3ccnc3)ncn2)C1,train,5,0,1,232319
neg,NEG-C003449,CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1,train,7,0,1,144523
neg,NEG-C003451,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1,train,21,0,1,539730
neg,NEG-C003452,CC1CCCCN1S(=O)(=O)N(C)CC(=O)O,train,8,0,1,443506
neg,NEG-C003454,CC1CCCCN1c1cc(C(=O)O)ccn1,train,5,0,1,29130
neg,NEG-C003455,CC1CCCCN1c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1,train,8,0,1,281842
neg,NEG-C003458,CC1CCCN(C(=O)COc2ccccc2)C1C(=O)O,train,5,0,1,104754
neg,NEG-C003459,CC1CCCN(C(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)C1,train,4,0,1,185897
neg,NEG-C003461,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1,train,6,0,1,487936
neg,NEG-C003462,CC1CCCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)C1,train,8,0,1,31451
neg,NEG-C003463,CC1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1,train,8,0,1,48090
neg,NEG-C003466,CC1CCCN(c2nc(C(F)(F)F)c(C(=O)O)o2)C1,train,5,0,1,14269
neg,NEG-C003467,CC1CCCN(c2nc3nonc3nc2Nc2ccc3c(c2)OCO3)C1,train,8,0,1,173385
neg,NEG-C003468,CC1CCCN(c2nn3c(C(=O)NCCc4c[nH]c5ccccc45)cc(=O)nc3s2)C1,train,5,0,1,338502
neg,NEG-C003469,CC1CCCN1C(=O)c1ccc(-c2nn[nH]n2)cc1,train,5,0,1,43772
neg,NEG-C003470,CC1CCCN1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)O,train,5,0,1,75463
neg,NEG-C003471,CC1CCN(C(=O)C(=O)N2CCc3c(nc[nH]c3=O)C2)CC1,train,8,0,1,106601
neg,NEG-C003472,CC1CCN(C(=O)C2CCCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)CC1,train,7,0,1,340678
neg,NEG-C003473,CC1CCN(C(=O)C2CCN(C(=O)Nc3cccc(-c4ccc5c(c4)CCO5)c3)CC2)CC1,train,4,0,1,395024
neg,NEG-C003474,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,train,5,0,1,514561
neg,NEG-C003477,CC1CCN(C(=O)Nc2ccc(C3=NNC(=O)CO3)cc2)CC1(C)C,train,5,0,1,231542
neg,NEG-C003483,CC1CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1,train,1,0,1,70720
neg,NEG-C003485,CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1,train,8,0,1,236791
neg,NEG-C003486,CC1CCN(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,train,8,0,1,190515
neg,NEG-C003487,CC1CCN(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2)CC1,train,7,0,1,28836
neg,NEG-C003489,CC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1,train,8,0,1,48056
neg,NEG-C003490,CC1CCN(c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2C(F)(F)F)CC1,train,4,0,1,379755
neg,NEG-C003491,CC1CCN(c2cnn(CC(=O)Nc3cccc(Cl)c3F)c(=O)c2Cl)CC1,train,4,0,1,529478
neg,NEG-C003492,CC1CCN(c2ncc(C#N)c(NC(=O)CN3CCN(c4ccccc4)CC3)n2)CC1,train,5,0,1,359072
neg,NEG-C003493,CC1CCNC(=O)C1NC(=O)C1CCCCN1C(=O)c1ccc(Br)c(F)c1,train,5,0,1,261103
neg,NEG-C003494,CC1CCNC(=O)C1NC(=O)COc1ccc(C(N)=O)cc1,train,2,0,1,103244
neg,NEG-C003495,CC1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,train,4,0,1,556165
neg,NEG-C003497,CC1CCc2[nH]nc(C(=O)O)c2C1,train,5,0,1,440923
neg,NEG-C003498,CC1CCc2c(C(=O)NNC(=S)NC3CCCCC3)csc2C1,train,8,0,1,194864
neg,NEG-C003499,CC1CCc2c(sc(NC(=O)C3CC4CCC3C4)c2C#N)C1,train,9,0,2,224921
neg,NEG-C003500,CC1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)Nc2ccc(Cl)cc2)C1,train,5,0,1,284088
neg,NEG-C003501,CC1CCc2c(sc(NC(=O)CSc3ncn[nH]3)c2C#N)C1,train,5,0,1,64667
neg,NEG-C003503,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1,train,5,0,1,457772
neg,NEG-C003504,CC1CCc2nc(NC(=O)C3CCCCC3C(=O)O)sc2C1,train,8,0,1,148468
neg,NEG-C003505,CC1CCc2nc(NC(=O)Cc3cccc4ccccc34)sc2C1,train,4,0,1,282737
neg,NEG-C003507,CC1CCc2sc(C(=O)NS(=O)(=O)CC3CCCO3)cc2C1,train,8,0,1,109693
neg,NEG-C003508,CC1CCc2sc(NC(=O)c3c(F)cccc3F)c(C#N)c2C1,train,16,0,2,159093
neg,NEG-C003509,CC1CCc2sc3nc(S)n(-c4ccccc4)c(=O)c3c2C1,train,7,0,1,164903
neg,NEG-C003512,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,train,8,0,1,459906
neg,NEG-C003514,CC1CN(C(=O)CNC(=O)c2ccc(F)cc2F)CC(=O)N1C,train,5,0,1,95486
neg,NEG-C003517,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,train,5,0,1,454942
neg,NEG-C003518,CC1CN(C(=O)NCc2cccc(NS(C)(=O)=O)c2)CCCO1,train,8,0,1,112608
neg,NEG-C003519,CC1CN(C(=O)Nc2cccnc2-c2ccc(Cl)s2)CC2(CCOC2)O1,train,5,0,1,216223
neg,NEG-C003520,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,train,5,0,1,513886
neg,NEG-C003521,CC1CN(C(=O)c2cn[nH]c2-c2ccccc2)c2ccccc21,train,5,0,1,243605
neg,NEG-C003523,CC1CN(C(=O)c2n[nH]c3ccccc23)CCCO1,train,5,0,1,68635
neg,NEG-C003525,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1,train,8,0,1,495380
neg,NEG-C003527,CC1CN(CCOc2cccc(C(=O)O)c2)CC(c2ccccc2)O1,train,8,0,1,291242
neg,NEG-C003528,CC1CN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC(C)O1,train,12,0,1,77262
neg,NEG-C003531,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1,train,5,0,1,543619
neg,NEG-C003532,CC1CN(c2cccc(F)c2)CCN1C(=O)c1cn(C)c(=O)[nH]c1=O,train,4,0,1,174996
neg,NEG-C003534,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,train,8,0,1,534374
neg,NEG-C003535,CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CC[C@@H](C)C[C@@H]2C(=O)O)C1,train,16,0,1,361027
neg,NEG-C003536,CC1COCCN(C(=O)c2cc(-c3ccccc3Cl)n[nH]2)C1,train,5,0,1,133274
neg,NEG-C003538,CC1Cc2cc(-c3ccc(CNC(=O)C4CCC5(CC4)NC(=O)NC5=O)cc3)ccc2O1,train,5,0,1,378181
neg,NEG-C003543,CC1Cc2ccc3c(c2C(O)C1)C(=O)c1cccc(O)c1C3O,train,5,0,1,247709
neg,NEG-C003544,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,train,8,0,1,481801
neg,NEG-C003545,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,train,7,0,1,549005
neg,NEG-C003548,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1,train,8,0,1,494630
neg,NEG-C003549,CC1Cn2nc(C(=O)O)cc2CN1C(=O)CCc1c[nH]c2ccccc12,train,8,0,1,254111
neg,NEG-C003550,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,train,5,0,1,470548
neg,NEG-C003551,CC1NC(=O)CCCNC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)NC(=O)C(C(C)C)NC(=O)C(C(C)c2ccccc2)NC(=O)C(C(C)C)NC1=O,train,2,0,1,420091
neg,NEG-C003553,CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O,train,8,0,1,409756
neg,NEG-C003554,CC1NC(=O)c2cc(O)cc(O)c21,train,4,0,1,446632
neg,NEG-C003555,CC1Nc2[nH]c(N)nc(=O)c2N(C(=O)c2cccnc2)C1C,train,11,0,2,67455
neg,NEG-C003556,CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C,train,5,0,1,449918
neg,NEG-C003557,CC1OC(=O)C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,train,8,0,1,149926
neg,NEG-C003558,CC1OC(=O)c2c(O)cc(O)cc2C1O,train,5,0,1,1040
neg,NEG-C003559,CC1OC(C)C(C(=O)N2CCCN(CC(=O)O)CC2)C1C,train,5,0,1,114726
neg,NEG-C003560,CC1OC(CC(=O)O)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O,train,3,0,1,129246
neg,NEG-C003562,CC1OC(CCO)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O,train,5,0,1,518529
neg,NEG-C003564,CC1OC(OC2C(C)OC(OC3C(O)C(CO)OC(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7[C@@H](C)[C@H](C)CC[C@]7(C(=O)O)CC[C@]56C(=O)O)C4(C)C)C3O)C(O)C2O)C(O)C(O)C1O,train,6,0,1,423672
neg,NEG-C003566,CC1OC(OC2C(C)OC(OC3C(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(O)C8OC8OC(CO)C(O)C(OC9OC(C)C(O)C(O)C9O)C8O)C(C)(CO)C7CCC6(C)C4(C)CC5)OC(CO)C(O)C3O)C(O)C2O)C(O)C(O)C1O,train,4,0,1,428420
neg,NEG-C003567,CC1OC(OC2C(C)OC(c3c(O)cc(OC4OC(CO)C(O)C4O)c(C(=O)CCc4ccc(O)cc4)c3O)C(O)C2O)C(O)C(OC(=O)/C=C/c2ccc(O)cc2)C1O,train,6,0,1,555953
neg,NEG-C003568,CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(OC9OC(CO)C(O)C(O)C9O)C8O)C(C)(C)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,train,1,0,1,428061
neg,NEG-C003569,CC1OC(OC2C(O)C(C(=O)O)OC(OC3CCC4(C)C(CCC5(C)C4C=CC4=C6CC(C)(C)CC(O)C6(C)CCC45C)C3(C)C)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O,train,5,0,1,423273
neg,NEG-C003570,CC1OC(OC2C(O)C(CO)OC(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(=O)O)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)C2O)C(O)C(O)C1O,train,4,0,1,423666
neg,NEG-C003571,CC1OC(OC2C(O)C(COC(=O)/C=C/c3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,train,4,0,1,555327
neg,NEG-C003572,CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(COC7OC(CO)C(O)C(O)C7O)CC(O)C6(C)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,train,6,0,1,556849
neg,NEG-C003573,CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)/C=C/c2ccc(O)c(O)c2)C(OC2OCC(O)C(O)C2O)C(O)C1O,train,4,0,1,414283
neg,NEG-C003574,CC1OC(OC2C(OC(=O)/C=C/c3ccc(O)c(O)c3)C(CO)OC(OCCc3ccc(O)c(O)c3)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O,train,6,0,1,414269
neg,NEG-C003575,CC1OC(OC2C(OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4O)OC(CO)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O,train,6,0,1,500319
neg,NEG-C003577,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5C(=O)C=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O,train,6,0,1,423294
neg,NEG-C003578,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O,train,6,0,1,423380
neg,NEG-C003581,CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2OC(=O)/C=C/c2ccc(O)cc2)C(O)C(O)C1O,train,5,0,1,415815
neg,NEG-C003584,CC1OC(O[C@@H]2[C@@H](O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](C)[C@@H]2OC2OC(C)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,train,4,0,1,431118
neg,NEG-C003585,CC1OC(O[C@@H]2[C@H](O)[C@@H](OC3OC(CO)C(O)C(O)C3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@@H]2C)C(O)C(O)C1OC1OCC(O)C(O)C1O,train,4,0,1,431127
neg,NEG-C003586,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,train,5,0,1,551280
neg,NEG-C003587,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,8,0,1,552248
neg,NEG-C003588,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,train,4,0,1,552256
neg,NEG-C003589,CC1OC(c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)C(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)C(O)C1O,train,5,0,1,393319
neg,NEG-C003591,CC1OC2OC(=O)C3(C)CC4=C(CO)C5=C(CC(=O)C4(C)C(C1=O)C23)C(C)(C)OC(=O)C5,train,5,0,1,369232
neg,NEG-C003592,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,train,8,0,1,456980
neg,NEG-C003593,CC1Oc2c(cccc2C(=O)NC2(c3ccc(F)cc3)CCOCC2)NC1=O,train,8,0,1,310651
neg,NEG-C003594,CC1Oc2ccc(-c3csc(NC(=O)C4CCCCC4)n3)cc2N(C)C1=O,train,1,0,1,289836
neg,NEG-C003595,CC1Oc2ccc(NC(=O)c3cccc(NC(=O)C4Cc5ccccc5O4)c3)cc2NC1=O,train,5,0,1,374134
neg,NEG-C003596,CC1Oc2ccc(Nc3ncnc4[nH]ccc34)cc2NC1=O,train,5,0,1,86173
neg,NEG-C003599,CC1Oc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,train,8,0,1,241632
neg,NEG-C003600,CC1Oc2ccccc2N(CC(=O)NC2CCN(c3nccs3)CC2)C1=O,train,5,0,1,260289
neg,NEG-C003601,CC1Oc2ccccc2N(CC(=O)NCc2ccccc2Cn2ccnc2)C1=O,train,5,0,1,334538
neg,NEG-C003603,CC1Oc2ccccc2OC1C(=O)O,train,8,0,1,917
neg,NEG-C003604,CC1SC(C)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,train,8,0,1,93888
neg,NEG-C003610,CC1n2c(=O)c(C(=O)c3nn[nH]n3)c(O)c3cccc(c32)C1(C)C,train,13,0,2,124784
neg,NEG-C003611,CCC(=O)N(c1nnc(Sc2nn3c(C(F)(F)F)nnc3c(C)c2C)s1)C1CC1,train,5,0,1,126309
neg,NEG-C003613,CCC(=O)N1CCC(NC(=O)Nc2ccc(C(N)=O)nc2)C1,train,8,0,1,74173
neg,NEG-C003614,CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,train,5,0,1,141688
neg,NEG-C003615,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,train,7,0,1,448481
neg,NEG-C003617,CCC(=O)N1CCCC(C(=O)O)C1,train,5,0,1,442865
neg,NEG-C003619,CCC(=O)N1CCCCC1C(=O)Nc1ccc(OCC(=O)O)c(Cl)c1,train,8,0,1,182161
neg,NEG-C003621,CCC(=O)N1CCCN(C(=O)c2cccc(NC(=O)c3cccnc3)c2)CC1,train,6,0,1,318317
neg,NEG-C003622,CCC(=O)N1CCCc2cc(NS(=O)(=O)C(C)C)ccc21,train,8,0,1,110394
neg,NEG-C003623,CCC(=O)N1CCCc2ccc(NC(=O)Nc3cccc(C)c3)cc21,train,8,0,1,289526
neg,NEG-C003624,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,train,8,0,1,537975
neg,NEG-C003627,CCC(=O)N1c2ccc(Br)cc2-c2nnc(SC)nc2OC1c1ccsc1,train,8,0,1,201167
neg,NEG-C003629,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,train,8,0,1,510340
neg,NEG-C003634,CCC(=O)Nc1c(C)cccc1C(=O)O,train,8,0,1,14829
neg,NEG-C003636,CCC(=O)Nc1cc(C(=O)OCC(=O)c2cccs2)ccc1C,train,8,0,1,169686
neg,NEG-C003639,CCC(=O)Nc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)cc1,train,5,0,1,247041
neg,NEG-C003641,CCC(=O)Nc1ccc(C(=O)NNC(=O)C2CCCCC2)cc1,train,8,0,1,190219
neg,NEG-C003642,CCC(=O)Nc1ccc(C(=O)OCc2ccccc2Cl)cc1,train,5,0,1,163670
neg,NEG-C003643,CCC(=O)Nc1ccc(C)cc1C(=O)O,train,8,0,1,14837
neg,NEG-C003644,CCC(=O)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1,train,8,0,1,27447
neg,NEG-C003646,CCC(=O)Nc1ccc(NC(=O)CCc2ccccc2Cl)cc1,train,8,0,1,212408
neg,NEG-C003648,CCC(=O)Nc1ccc(SCc2nnc(-c3ccccc3)o2)cc1,train,6,0,1,207143
neg,NEG-C003651,CCC(=O)Nc1cccc(C(=O)O)c1,train,8,0,1,1823
neg,NEG-C003652,CCC(=O)Nc1cccc(NC(=S)NC(=O)C2CCCCC2)c1,train,8,0,1,189842
neg,NEG-C003653,CCC(=O)Nc1cccc(OCc2cccnc2)c1,train,5,0,1,93263
neg,NEG-C003654,CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,train,5,0,1,379389
neg,NEG-C003655,CCC(=O)Nc1ccccc1-c1nc2cc(Cl)ccc2[nH]c1=O,train,13,0,2,158715
neg,NEG-C003656,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,train,8,0,1,516059
neg,NEG-C003658,CCC(=O)Nc1nnc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)s1,train,5,0,1,276747
neg,NEG-C003659,CCC(=O)Nc1nnc(SCc2ccc(C(C)(C)C)cc2)s1,train,5,0,1,146198
neg,NEG-C003662,CCC(=O)c1c(O)cc(O)cc1O,train,13,0,1,439795
neg,NEG-C003664,CCC(=O)c1ccc(O)cc1,train,5,0,1,439722
neg,NEG-C003665,CCC(C#N)(CC)c1nc(Cc2cccc(S(N)(=O)=O)c2)no1,train,8,0,1,100845
neg,NEG-C003666,CCC(C(=O)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1)c1ccccc1,train,8,0,1,281699
neg,NEG-C003667,CCC(C(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1)c1ccccc1,train,5,0,1,356731
neg,NEG-C003670,CCC(C(=O)NCCC(O)c1cccs1)c1ccccc1,train,5,0,1,185310
neg,NEG-C003671,CCC(C(=O)NCCNc1ccc(-n2cccc2)nn1)c1ccccc1,train,8,0,1,290264
neg,NEG-C003672,CCC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1,train,5,0,1,224653
neg,NEG-C003673,CCC(C(=O)NCCc1ncc(-c2cccs2)[nH]1)c1ccccc1,train,8,0,1,256690
neg,NEG-C003674,CCC(C(=O)NCCn1ccc(-c2cnccn2)n1)c1ccccc1,train,1,0,1,256924
neg,NEG-C003675,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,train,5,0,1,480347
neg,NEG-C003676,CCC(C(=O)NCc1ccnc(-c2cccs2)c1)c1ccccc1,train,3,0,1,282724
neg,NEG-C003677,CCC(C(=O)Nc1c2c(nn1C(C)(C)C)CSC2)c1ccccc1,train,8,0,1,267383
neg,NEG-C003678,CCC(C(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccccc1,train,4,0,1,333929
neg,NEG-C003680,CCC(C(=O)Nc1ccccc1NC(=O)c1ccco1)c1ccccc1,train,8,0,1,308556
neg,NEG-C003681,CCC(C(=O)Nc1nc(-c2c(F)cc(F)cc2F)c(C)s1)C(=O)OC,train,5,0,1,123153
neg,NEG-C003682,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,train,8,0,1,478479
neg,NEG-C003683,CCC(C(=O)Nc1nc2ccccc2[nH]1)n1cnc2ccccc2c1=O,train,8,0,1,244046
neg,NEG-C003684,CCC(C(=O)Nc1nnc2n1CCCS2)c1ccccc1,train,8,0,1,101177
neg,NEG-C003685,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,train,8,0,1,534732
neg,NEG-C003686,CCC(C(=O)O)C(=O)O,train,2,0,1,427855
neg,NEG-C003687,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2,train,5,0,1,511603
neg,NEG-C003690,CCC(C(=O)O)N(C)C(=O)c1ccc(Cl)c(F)c1,train,5,0,1,24971
neg,NEG-C003691,CCC(C(=O)O)c1c(C)noc1C,train,8,0,1,442110
neg,NEG-C003692,CCC(C(=O)O)n1cc(Cl)cn1,train,8,0,1,434132
neg,NEG-C003693,CCC(C(=O)O)n1ccc(C(F)(F)F)n1,train,8,0,1,438764
neg,NEG-C003696,CCC(C(=O)O)n1nc(C(F)(F)F)cc1C,train,8,0,1,439952
neg,NEG-C003697,CCC(C)(C(=O)C[C@H]1C(=O)O[C@](C)(O)[C@@H]1C)C(=O)OC,train,5,0,1,78552
neg,NEG-C003698,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)O)c1,train,8,0,1,414178
neg,NEG-C003699,CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)O,train,4,0,1,32419
neg,NEG-C003701,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,train,8,0,1,382842
neg,NEG-C003705,CCC(C)(C)NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)cs1,train,6,0,1,233363
neg,NEG-C003706,CCC(C)(CNS(=O)(=O)c1ccc(F)cc1F)C(=O)O,train,8,0,1,505849
neg,NEG-C003709,CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O,train,13,0,1,400344
neg,NEG-C003710,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1,train,5,0,1,316980
neg,NEG-C003711,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(C)C(=O)O,train,8,0,1,368523
neg,NEG-C003712,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CC(=O)O)C(=O)O,train,7,0,1,378702
neg,NEG-C003713,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCC(=O)O)C(=O)O,train,8,0,1,387119
neg,NEG-C003714,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCCN=C(N)N)C(=O)O,train,5,0,1,395532
neg,NEG-C003716,CCC(C)/C=C(C)/C=C/c1cc(O)c(C)c(O)c1C=O,train,5,0,1,189272
neg,NEG-C003718,CCC(C)C(=O)C(=O)O,train,4,0,1,557386
neg,NEG-C003719,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1,train,8,0,1,476278
neg,NEG-C003721,CCC(C)C(=O)O[C@H]1[C@H](O)[C@@]2(COC(C)=O)C(CC1(C)C)C1=CCC3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@@H]2O,train,6,0,1,421963
neg,NEG-C003722,CCC(C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C=CC(C)(C)O2,train,3,0,1,376341
neg,NEG-C003723,CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O,train,5,0,1,496408
neg,NEG-C003724,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,train,8,0,1,465215
neg,NEG-C003725,CCC(C)C(C(=O)O)N1Cc2c(OCC=C(C)C)c(C)c(OC)c(C(=O)O)c2C1=O,train,5,0,1,344898
neg,NEG-C003728,CCC(C)C(CO)NC(=O)c1cccc(Nc2ncccn2)c1,train,12,0,2,187817
neg,NEG-C003729,CCC(C)C(CO)NC(=O)c1nn(C)c(=O)c2ccccc12,train,5,0,1,145516
neg,NEG-C003730,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,train,7,0,1,539829
neg,NEG-C003732,CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,train,8,0,1,535803
neg,NEG-C003734,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O,train,8,0,1,529687
neg,NEG-C003735,CCC(C)C1=NN(c2ccc(C(F)(F)F)nn2)C(=O)C1,train,8,0,1,25298
neg,NEG-C003736,CCC(C)C1NC(=O)C(C(C)=O)=C1O,train,5,0,1,447216
neg,NEG-C003737,CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(C)O)NC(=O)C2CCCCN2C1=O,train,4,0,1,409850
neg,NEG-C003739,CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C(=O)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,train,6,0,1,407682
neg,NEG-C003740,CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,train,5,0,1,404688
neg,NEG-C003743,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)[C@@H](C)CN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O,train,2,0,1,425264
neg,NEG-C003744,CCC(C)CCC(O)CC(=O)OC(CCCCC(C)C)CC(=O)NC(CO)C(=O)O,train,5,0,1,347347
neg,NEG-C003745,CCC(C)CCCCCCCCCCC1CC(=O)NC(CC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(N)=O)C(=O)NC(CCC(N)=O)C(=O)N2CCCC2C(=O)NC(CC(N)=O)C(=O)NC(CO)C(=O)N1,train,4,0,1,425240
neg,NEG-C003746,CCC(C)N(CC(=O)O)C(=O)Cc1ccccc1F,train,5,0,1,71370
neg,NEG-C003748,CCC(C)NC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)CC1,train,8,0,1,346770
neg,NEG-C003751,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,train,16,0,2,451329
neg,NEG-C003752,CCC(C)NC(=O)c1cc(S(N)(=O)=O)c(C)s1,train,8,0,1,5217
neg,NEG-C003753,CCC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1,train,6,0,1,180167
neg,NEG-C003755,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccncc2)cc1,train,8,0,1,228668
neg,NEG-C003756,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,train,8,0,1,543310
neg,NEG-C003757,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,train,8,0,1,534774
neg,NEG-C003759,CCC(C)[C@H](NC(=O)N1CCCc2ccccc21)C(=O)O,train,5,0,1,148309
neg,NEG-C003760,CCC(C)[C@H](NC(=O)N1CCN(C(=O)N[C@H](C(=O)O)C(C)CC)CC1)C(=O)O,train,5,0,1,238109
neg,NEG-C003761,CCC(C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O,train,5,0,1,297043
neg,NEG-C003762,CCC(C)c1cc(C(=O)O)on1,train,8,0,1,435527
neg,NEG-C003767,CCC(C)c1ccccc1NC(=S)NC(=O)c1cccs1,train,4,0,1,135369
neg,NEG-C003770,CCC(C)n1ncc2c(C(=O)Nc3c(C)nn(C)c3C)cc(C)nc21,train,7,0,1,232236
neg,NEG-C003771,CCC(C)n1ncc2c(C(=O)O)cc(C)nc21,train,8,0,1,27613
neg,NEG-C003772,CCC(C)n1ncc2cc(C(=O)O)cnc21,train,8,0,1,14323
neg,NEG-C003773,CCC(C)n1nccc1C(=O)O,train,8,0,1,558296
neg,NEG-C003774,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,train,5,0,1,547845
neg,NEG-C003775,CCC(CC(=O)N1CCC(O)(c2nn[nH]n2)CC1)c1ccccc1,train,8,0,1,191052
neg,NEG-C003776,CCC(CC(F)(F)F)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cn1,train,8,0,1,48587
neg,NEG-C003777,CCC(CC)(CNC(=O)C1(Cc2cn[nH]n2)CCC1)OC,train,6,0,1,114865
neg,NEG-C003778,CCC(CC)(CNC(=O)N1CCC(C)(C(=O)O)C1)OC,train,5,0,1,79882
neg,NEG-C003779,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O,train,8,0,1,508110
neg,NEG-C003781,CCC(CC)C(=O)N1CCC(NC(=O)Nc2ccc(Oc3cccnc3)nc2)CC1,train,8,0,1,344662
neg,NEG-C003782,CCC(CC)C(=O)N1CCc2c(c(C(=O)N3CCCC(C(=O)Nc4ccccc4C)C3)nn2C)C1,train,8,0,1,396160
neg,NEG-C003783,CCC(CC)C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12,train,5,0,1,357639
neg,NEG-C003785,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,train,10,0,2,531771
neg,NEG-C003786,CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)N(CC)C(=O)CO3)c(C)s1,train,8,0,1,295110
neg,NEG-C003787,CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1,train,8,0,1,176079
neg,NEG-C003788,CCC(CC)C(=O)Nc1nnc(-c2ccc(OC)c(OC)c2)s1,train,5,0,1,145822
neg,NEG-C003790,CCC(CC)C(=O)Nc1nonc1-c1ccc2c(c1)CCCC2,train,16,0,2,227478
neg,NEG-C003791,CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1,train,5,0,1,316215
neg,NEG-C003793,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,train,8,0,1,452929
neg,NEG-C003795,CCC(CC)CS(=O)(=O)NC(=O)c1ccco1,train,8,0,1,448405
neg,NEG-C003796,CCC(CC)Nc1ccc2nnc(-c3ccccn3)n2n1,train,5,0,1,101293
neg,NEG-C003798,CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](C(=O)O)C[C@H]1N=C(N)N,train,13,0,1,115224
neg,NEG-C003800,CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21,train,5,0,1,356002
neg,NEG-C003801,CCC(CC)n1nc(C)cc1C(=O)N[C@@H]1C=C[C@H](CO)C1,train,5,0,1,153466
neg,NEG-C003802,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1,train,8,0,1,530997
neg,NEG-C003803,CCC(CC1CCC(C(C)C(=O)O)O1)OC(=O)C(C)C1CCC(CC(C)=O)O1,train,5,0,1,327328
neg,NEG-C003804,CCC(CCO)NS(=O)(=O)c1cccc(Cl)c1C,train,5,0,1,31214
neg,NEG-C003805,CCC(CN1CCOCC1)Nc1nc(-c2ccc(OC)cc2)nc2ccccc12,train,5,0,1,357866
neg,NEG-C003807,CCC(CO)N1CCN(C(=O)c2cc(NC(C)=O)ccc2F)CC1,train,5,0,1,192256
neg,NEG-C003808,CCC(CO)NC(=O)c1ccc2c(N)ncnc2c1,train,8,0,1,45829
neg,NEG-C003810,CCC(CO)NS(=O)(=O)c1cc(-c2nnc3c4ccccc4c(C)nn23)ccc1C,train,8,0,1,316156
neg,NEG-C003811,CCC(CS(=O)(=O)c1ccccc1)NC(=O)c1cnn(-c2ccc(=O)[nH]n2)c1C,train,8,0,1,257450
neg,NEG-C003814,CCC(N)(CC)C(=O)NC(CC(=O)O)c1ccccc1,train,8,0,1,110207
neg,NEG-C003815,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,462394
neg,NEG-C003816,CCC(NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,train,8,0,1,350459
neg,NEG-C003817,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,train,5,0,1,471415
neg,NEG-C003818,CCC(NC(=O)C1CCN(C(=O)N(C)C)CC1)(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,268136
neg,NEG-C003820,CCC(NC(=O)CC1C=CS(=O)(=O)C1)C1CCCCC1,train,4,0,1,114544
neg,NEG-C003822,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,458853
neg,NEG-C003824,CCC(NC(=O)Cc1cccc(C(=O)O)c1)c1c(C)nn(C)c1C,train,8,0,1,228039
neg,NEG-C003825,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,train,5,0,1,526088
neg,NEG-C003826,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1,train,5,0,1,450664
neg,NEG-C003827,CCC(NC(=O)Nc1sc2c(c1C(N)=O)CCC2)(C(F)(F)F)C(F)(F)F,train,8,0,1,63719
neg,NEG-C003828,CCC(NC(=O)c1cc(C)[nH]n1)(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,92145
neg,NEG-C003831,CCC(NC(=O)c1cccc(C(=O)O)c1)c1noc(C)n1,train,5,0,1,64208
neg,NEG-C003832,CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O,train,8,0,1,210813
neg,NEG-C003833,CCC(NC(=O)c1ccnc(C)n1)(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,125690
neg,NEG-C003834,CCC(NC(=O)c1ncoc1C)(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,456832
neg,NEG-C003835,CCC(NC(=O)c1nnc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1)c1cccs1,train,5,0,1,219326
neg,NEG-C003836,CCC(NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC(CC)C(=O)O)ccc1-2)C(=O)O,train,6,0,1,318061
neg,NEG-C003839,CCC(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,train,8,0,1,192056
neg,NEG-C003843,CCC(Oc1cccc(NC(=O)c2cccc(OC)c2)c1)C(=O)c1ccccc1,train,8,0,1,365072
neg,NEG-C003844,CCC(SC1=Nc2ccccc2C2=NC(C(C)C)C(=O)N12)C(=O)Nc1ccc(F)cc1,train,8,0,1,352182
neg,NEG-C003846,CCC(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)O,train,5,0,1,246133
neg,NEG-C003847,CCC(Sc1nc(=O)cc(C)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2,train,8,0,1,218923
neg,NEG-C003848,CCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1,train,8,0,1,376778
neg,NEG-C003849,CCC(Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)NCc1ccco1,train,4,0,1,378429
neg,NEG-C003850,CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Sc2ccccc21,train,5,0,1,373469
neg,NEG-C003851,CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O,train,16,0,1,205193
neg,NEG-C003852,CCC/C=C/C=C/C(CCC(=O)OC)C(CO)C(=O)O,train,10,0,1,114214
neg,NEG-C003853,CCC/C=C/C=C/CC(CC(=O)O)NC(C)=O,train,4,0,1,52500
neg,NEG-C003854,CCC/C=C\C=C/CCc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1C(=O)OC,train,5,0,1,360521
neg,NEG-C003855,CCC1(C(=O)N2CCC(c3cc(C(=O)O)on3)CC2)CC1,train,5,0,1,105948
neg,NEG-C003857,CCC1(C(=O)O)CCCN1S(=O)(=O)Cc1cccc(C)c1,train,8,0,1,109550
neg,NEG-C003858,CCC1(C(=O)O)CCN(Cc2ncc(Cl)s2)CC1,train,5,0,1,30057
neg,NEG-C003859,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,train,8,0,1,503114
neg,NEG-C003861,CCC1(C)COCCN1C(=O)c1cc(=O)[nH]c2ccc(F)cc12,train,5,0,1,174726
neg,NEG-C003862,CCC1(C)COCCN1C(=O)c1cc(=O)n(-c2ccc(C)cc2)[nH]1,train,8,0,1,227956
neg,NEG-C003864,CCC1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCCN3C(C)=O)C1=O,train,8,0,1,265617
neg,NEG-C003865,CCC1(CC)NC(=O)N(CC(=O)N2CC(C(=O)N3CCCCC3)Oc3ccccc32)C1=O,train,8,0,1,359292
neg,NEG-C003866,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O,train,8,0,1,531026
neg,NEG-C003867,CCC1(CC)NC(=O)N(CC(=O)NCc2ccnc(-n3ccnc3)c2)C1=O,train,8,0,1,226417
neg,NEG-C003869,CCC1(CC)NC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O,train,13,0,1,190175
neg,NEG-C003870,CCC1(CC)NC(=O)N(CC(=O)Nc2ccc(F)cc2F)C1=O,train,8,0,1,95501
neg,NEG-C003871,CCC1(CC)NC(=O)N(CC(=O)Nc2ccc3c(c2)C(=O)NCC3)C1=O,train,5,0,1,226015
neg,NEG-C003872,CCC1(CNC(=O)Cc2nc(C(F)(F)F)cs2)CCC1,train,5,0,1,46653
neg,NEG-C003873,CCC1(CNC(=O)c2cnc3c(c2)NC(=O)CS3)CCC1,train,6,0,1,102765
neg,NEG-C003874,CCC1(CO)CCN(C(=O)Nc2cccc(OC)c2)CC1,train,5,0,1,152434
neg,NEG-C003875,CCC1(NC(=O)Cn2c(C)cc(O)cc2=O)CCOCC1,train,6,0,1,110505
neg,NEG-C003876,CCC1(NC(=O)c2cc(S(N)(=O)=O)c(C)o2)CCOCC1,train,8,0,1,51235
neg,NEG-C003877,CCC1(O)CN(C(=O)c2cn[nH]c2-c2ccccc2Cl)C1,train,5,0,1,92020
neg,NEG-C003878,CCC1(O)CN(S(=O)(=O)c2cc(C(=O)O)cc(F)c2C)C1,train,8,0,1,45311
neg,NEG-C003879,CCC1(O)CN(S(=O)(=O)c2cc(C(=O)O)oc2C)C1,train,5,0,1,17007
neg,NEG-C003880,CCC1(S(=O)(=O)NC(=O)c2ccc(C)s2)CC1,train,8,0,1,16955
neg,NEG-C003881,CCC1(c2ccc(NC(=O)CCCc3c[nH]c4ccccc34)cc2)CCC(=O)NC1=O,train,8,0,1,378121
neg,NEG-C003882,CCC1=C(C(=O)OC)C(c2ccccc2Cl)N2NC=NC2=N1,train,8,0,1,89509
neg,NEG-C003883,CCC1=C(C)C(=O)C(C)CC12C(=O)CCC2C(=O)O,train,5,0,1,107484
neg,NEG-C003884,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,train,16,0,1,372071
neg,NEG-C003885,CCC1=C(C)CN(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O,train,13,0,1,145955
neg,NEG-C003886,CCC1=NN(C(=O)c2ccc(OC)cc2)C(O)(c2ccccc2)C1,train,5,0,1,252696
neg,NEG-C003887,CCC1=NN(C(=O)c2ccncc2)C(O)(c2ccc(Br)cc2)C1,train,5,0,1,163149
neg,NEG-C003888,CCC1=Nc2ccccc2N=C(NC(=O)C2CC2)C1c1ccc(OC)c(OC)c1,train,8,0,1,354834
neg,NEG-C003891,CCC1C(=O)OC23C=C[C@@H]4C(C(=O)O)=CO[C@H](O[C@@H]12)[C@@H]43,train,5,0,1,62498
neg,NEG-C003892,CCC1C(C(=O)O)CCN1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1,train,8,0,1,154190
neg,NEG-C003894,CCC1C(C(=O)O)CCN1S(=O)(=O)c1cnc2ccsc2c1,train,8,0,1,66797
neg,NEG-C003897,CCC1CC2C(C)=CC3CCCCC3C2(C)C2(OC(=O)C(C)(O)OC2=O)O1,train,8,0,1,326294
neg,NEG-C003899,CCC1CCCCC1NC(=O)NS(=O)(=O)c1cccc(C#N)c1,train,8,0,1,145692
neg,NEG-C003902,CCC1CCCN(C(=O)c2cc(S(N)(=O)=O)oc2Cl)C1,train,8,0,1,30086
neg,NEG-C003903,CCC1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1,train,4,0,1,168352
neg,NEG-C003905,CCC1CCc2nc(SCC(=O)NCC(=O)O)c(C#N)cc2C1,train,8,0,1,138934
neg,NEG-C003906,CCC1CN(C(=O)c2cc(Cc3ccccc3)[nH]n2)CCO1,train,5,0,1,182858
neg,NEG-C003907,CCC1CN(C(=O)c2ccc(O)cc2F)CCO1,train,4,0,1,507794
neg,NEG-C003908,CCC1CN(c2ccccc2)CCN1C(=O)Cc1c[nH]c2ncccc12,train,4,0,1,318068
neg,NEG-C003909,CCC1COCCN1C(=O)c1ccc(C(=O)O)s1,train,5,0,1,28463
neg,NEG-C003910,CCC1COCCN1C(=O)c1coc(S(=O)(=O)NC)c1,train,5,0,1,31490
neg,NEG-C003912,CCC1OC(=O)c2cc(O)ccc21,train,5,0,1,868
neg,NEG-C003913,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,train,4,0,1,484600
neg,NEG-C003914,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccco4)CC3)cc2NC1=O,train,6,0,1,320345
neg,NEG-C003916,CCC1SC(CC)C(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O,train,16,0,1,230904
neg,NEG-C003917,CCC1SC(N/N=C(\C)c2ccc(Br)cc2)=NC1=O,train,5,0,1,41062
neg,NEG-C003918,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,train,6,0,1,481528
neg,NEG-C003920,CCCC(=O)N(Cc1cccc2[nH]ccc12)Cc1cccc2[nH]ccc12,train,13,0,2,335787
neg,NEG-C003921,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,train,8,0,1,477124
neg,NEG-C003922,CCCC(=O)N1CCCC(C(=O)Nc2cccc3c(=O)[nH]ccc23)C1,train,8,0,1,261961
neg,NEG-C003923,CCCC(=O)N1CCCC1C(=O)NC1COc2ccccc2C1,train,5,0,1,230756
neg,NEG-C003924,CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2,train,3,0,1,471667
neg,NEG-C003926,CCCC(=O)NC(=S)Nc1ccc(C2(C#N)CCCC2)cc1,train,5,0,1,184081
neg,NEG-C003927,CCCC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1,train,5,0,1,150496
neg,NEG-C003928,CCCC(=O)NC(=S)Nc1ccc2nn(-c3ccccc3)nc2c1,train,5,0,1,169255
neg,NEG-C003930,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,train,8,0,1,526933
neg,NEG-C003931,CCCC(=O)NCC(=O)Nc1cnc(N2CCOCC2)nc1,train,13,0,1,77270
neg,NEG-C003933,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN,train,5,0,1,373086
neg,NEG-C003934,CCCC(=O)Nc1cc(-c2nc3ccc(C)cc3[nH]2)ccc1C,train,8,0,1,255617
neg,NEG-C003935,CCCC(=O)Nc1ccc(C(=O)NN=Cc2cccnc2)cc1,train,8,0,1,172134
neg,NEG-C003936,CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccco2)cc1,train,8,0,1,131254
neg,NEG-C003940,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,train,13,0,1,236825
neg,NEG-C003941,CCCC(=O)Nc1ccc(S(=O)(=O)NCc2ccco2)cc1,train,8,0,1,99626
neg,NEG-C003942,CCCC(=O)Nc1ccc2c(c1)C(=O)CC(c1ccc(OC)cc1)O2,train,5,0,1,285839
neg,NEG-C003943,CCCC(=O)Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2,train,5,0,1,161210
neg,NEG-C003944,CCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccco1)C(C(=O)N(C)C)C2,train,5,0,1,320123
neg,NEG-C003945,CCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1,train,5,0,1,165936
neg,NEG-C003946,CCCC(=O)Nc1nc(=O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3OC(=O)CCC)c2[nH]1,train,8,0,1,232208
neg,NEG-C003947,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1,train,4,0,1,527774
neg,NEG-C003948,CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC,train,29,0,1,232150
neg,NEG-C003949,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,train,13,0,1,314987
neg,NEG-C003950,CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,train,24,0,2,554826
neg,NEG-C003953,CCCC(=O)c1c(O)c(Cc2c(O)c(Cc3c(O)c(C)c(OC)c(C(=O)CCC)c3O)c(O)c(C(=O)[C@@H](C)CC)c2O)c(O)c(C)c1OC,train,8,0,1,417292
neg,NEG-C003954,CCCC(=O)c1c(OC)cc(O)c(CC)c1O,train,8,0,1,49641
neg,NEG-C003955,CCCC(=O)c1c(OC)cc(O)c(CCO)c1O,train,8,0,1,49659
neg,NEG-C003956,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,train,8,0,1,462399
neg,NEG-C003957,CCCC(C)CC(=O)NCc1ccc(-c2nn[nH]n2)cc1,train,8,0,1,108968
neg,NEG-C003958,CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1,train,5,0,1,460009
neg,NEG-C003961,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,train,10,0,1,470304
neg,NEG-C003962,CCCC(CCC)C(=O)NNc1cc(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]1,train,5,0,1,195085
neg,NEG-C003963,CCCC(CCC)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1,train,13,0,1,232303
neg,NEG-C003969,CCCC(NC(=O)Cc1ccc(OCC)c(OCC)c1)C(=O)Nc1nc2ccccc2[nH]1,train,8,0,1,370367
neg,NEG-C003971,CCCC1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)cc(OC)cc1O)C2,train,5,0,1,341702
neg,NEG-C003973,CCCC1CC2=C(C(OC)O1)C(O)C(O)C(O)C2O,train,5,0,1,53268
neg,NEG-C003976,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,train,8,0,1,470361
neg,NEG-C003977,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N,train,5,0,1,525746
neg,NEG-C003979,CCCCC(=O)NS(=O)(=O)c1ccccc1Br,train,8,0,1,15404
neg,NEG-C003980,CCCCC(=O)Nc1ccc(-c2nc3ncccc3o2)c(Cl)c1,train,8,0,1,163385
neg,NEG-C003983,CCCCC(=O)Nc1ccc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)cc1,train,8,0,1,311356
neg,NEG-C003984,CCCCC(=O)Nc1nc(-c2ccccc2)c(C(=O)OCC)s1,train,8,0,1,180208
neg,NEG-C003985,CCCCC(=O)Nc1ncc(Cc2ccccc2Cl)s1,train,5,0,1,95189
neg,NEG-C003986,CCCCC(=O)Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1,train,8,0,1,60884
neg,NEG-C003989,CCCCC(=O)Nc1nonc1-c1ccc(OCC)c(C)c1,train,8,0,1,145479
neg,NEG-C003990,CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(OC)cccc1C3=O,train,13,0,1,413817
neg,NEG-C003992,CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,train,8,0,1,499199
neg,NEG-C003993,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,train,7,0,1,465269
neg,NEG-C003994,CCCCC(CC)C(=O)Nc1nnc(Cc2ccc(OC)cc2)s1,train,4,0,1,233072
neg,NEG-C003995,CCCCC(CC)CN1C(=O)C(O)=C(C(C)=O)C1c1cccs1,train,16,0,1,234195
neg,NEG-C003996,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,train,8,0,1,536435
neg,NEG-C003997,CCCCC(CC)CNC(=O)c1nn(C)c(=O)[nH]1,train,4,0,1,33458
neg,NEG-C003998,CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,train,8,0,1,485279
neg,NEG-C004001,CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1,train,8,0,1,301793
neg,NEG-C004002,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O,train,4,0,1,546313
neg,NEG-C004003,CCCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,186783
neg,NEG-C004005,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,train,5,0,1,458848
neg,NEG-C004006,CCCCC(NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O,train,5,0,1,113305
neg,NEG-C004008,CCCCC(Nc1cc(C)nc2ncnn12)C(=O)O,train,8,0,1,30607
neg,NEG-C004009,CCCCC(O)C(=O)O,train,4,0,1,500893
neg,NEG-C004010,CCCCC/C=C/C/C=C/CCCCCCCc1cccc(O)c1C(=O)O,train,1,0,1,372496
neg,NEG-C004011,CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)N[C@@H](C(=O)N[C@@H](CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1,train,16,0,1,417373
neg,NEG-C004012,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,train,5,0,1,493932
neg,NEG-C004014,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1,train,5,0,1,411029
neg,NEG-C004015,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,train,8,0,1,252173
neg,NEG-C004017,CCCCC1CCC(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)CC1,train,5,0,1,324067
neg,NEG-C004018,CCCCC1CCC(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1,train,6,0,1,326703
neg,NEG-C004019,CCCCC1CCC(C(=O)Nc2nnc(S(=O)(=O)CCC)s2)CC1,train,5,0,1,154583
neg,NEG-C004020,CCCCC1CCC(C(C)OC(=O)c2ccccc2C(=O)O)CC1,train,13,0,1,299710
neg,NEG-C004022,CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2,train,5,0,1,387712
neg,NEG-C004025,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC,train,8,0,1,151955
neg,NEG-C004026,CCCCCC(=O)OC1C=C2COC(O)C2(O)C2(C)C(O)CCC(C)(C)C12,train,5,0,1,327308
neg,NEG-C004027,CCCCCC(O)CC(=O)O[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCC(O)CCCCCCCCCCCC(O)CC(=O)O)O[C@@H]2COC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1OC(C)=O,train,6,0,1,419865
neg,NEG-C004028,CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CC(=O)O)CC(O)CCCCC,train,5,0,1,408068
neg,NEG-C004029,CCCCCC(O)CCC(=O)NNC1=CC(=O)CC(C)(C)C1,train,15,0,1,197673
neg,NEG-C004030,CCCCCC(O)CCCC(=O)O,train,4,0,1,6115
neg,NEG-C004032,CCCCCC/C=C\CCCCCCCCCc1cccc(O)c1C(=O)O,train,8,0,1,372681
neg,NEG-C004035,CCCCCC=CCCCC(C(=O)O)C(O)CC(=O)O,train,5,0,1,115003
neg,NEG-C004036,CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O,train,5,0,1,327763
neg,NEG-C004039,CCCCCCC(O)CCCCCC/C=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](NC(C)=O)C(=O)O,train,5,0,1,347352
neg,NEG-C004041,CCCCCCC1=C(C)C(=O)N(C(C(=O)O)C(C)O)C1=O,train,5,0,1,113347
neg,NEG-C004046,CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC,train,5,0,1,235670
neg,NEG-C004047,CCCCCCCC(O)CC(=O)O,train,5,0,1,6120
neg,NEG-C004049,CCCCCCCC/C=C1\C=C(C(F)(F)F)c2cc(O)c(O)cc21,train,10,0,1,261473
neg,NEG-C004051,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O,train,4,0,1,485269
neg,NEG-C004052,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,train,5,0,1,361431
neg,NEG-C004053,CCCCCCCCC(C(=O)O)C(O)CC(=O)O,train,5,0,1,53762
neg,NEG-C004054,CCCCCCCCC(O)C(=O)O,train,5,0,1,6125
neg,NEG-C004055,CCCCCCCCCC(=O)CC(O)S(=O)(=O)O,train,5,0,1,34131
neg,NEG-C004057,CCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O,train,6,0,1,111848
neg,NEG-C004059,CCCCCCCCCCC(C(=O)O)C1(C(=O)O)CCC(=O)O1,train,5,0,1,197376
neg,NEG-C004060,CCCCCCCCCCC1C(=O)OC(C(=O)O)C1(O)C(=O)O,train,8,0,1,154472
neg,NEG-C004061,CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O,train,8,0,1,413066
neg,NEG-C004062,CCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O,train,6,0,1,196263
neg,NEG-C004063,CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1,train,8,0,1,414540
neg,NEG-C004064,CCCCCCCCCCCCCC/C=C/C(=O)N[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H](C[C@@H](O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O,train,5,0,1,419841
neg,NEG-C004065,CCCCCCCCCCCCCC1=C(O)C(=O)C=C(O)C1=O,train,4,0,1,272457
neg,NEG-C004066,CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,train,8,0,1,546615
neg,NEG-C004067,CCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1,train,3,0,1,397371
neg,NEG-C004069,CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O,train,4,0,1,491379
neg,NEG-C004071,CCCCCCCCCCCCCCCc1cccc(OCC)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,train,5,0,1,409724
neg,NEG-C004072,CCCCCCCCCCCCCCOS(=O)(=O)O,train,5,0,1,80070
neg,NEG-C004073,CCCCCCCCCCCCCc1cccc(O)c1C(=O)O,train,5,0,1,301995
neg,NEG-C004074,CCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,train,5,0,1,373237
neg,NEG-C004075,CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1,train,8,0,1,301576
neg,NEG-C004078,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)OC)C(=O)O,train,5,0,1,532227
neg,NEG-C004079,CCCCCCCCCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)cc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,397070
neg,NEG-C004080,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,train,6,0,1,476888
neg,NEG-C004081,CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1,train,8,0,1,32974
neg,NEG-C004082,CCCCCCCCOC(=O)[C@@H](O)CCC(=O)O,train,5,0,1,53752
neg,NEG-C004083,CCCCCCCCOC(=O)[C@H](O)CCC(=O)O,train,5,0,1,53747
neg,NEG-C004084,CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,train,8,0,1,111859
neg,NEG-C004085,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,train,9,0,1,302261
neg,NEG-C004088,CCCCCCCc1cc(=O)c2ccccc2[nH]1,train,6,0,1,147074
neg,NEG-C004090,CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1,train,8,0,1,343769
neg,NEG-C004092,CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1,train,5,0,1,410750
neg,NEG-C004094,CCCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1,train,8,0,1,261045
neg,NEG-C004095,CCCCCCOC(=O)c1cc(O)c(O)c(O)c1,train,5,0,1,49654
neg,NEG-C004096,CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC,train,8,0,1,402738
neg,NEG-C004097,CCCCCCS(=O)(=O)NC(=O)c1ccc(CSCc2ccc(-c3ccccc3)cc2)cc1,train,8,0,1,394379
neg,NEG-C004098,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,train,8,0,1,470077
neg,NEG-C004101,CCCCCCc1ccc(/C(C)=N/NC(=O)c2n[nH]c3c2CCC3)cc1,train,8,0,1,324122
neg,NEG-C004104,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,train,13,0,1,559342
neg,NEG-C004105,CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,train,8,0,1,346060
neg,NEG-C004106,CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,train,5,0,1,325691
neg,NEG-C004109,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,train,8,0,1,493214
neg,NEG-C004111,CCCCCOC(=O)c1ccc(NC(=O)C2C3CC4OC(=O)C2C4C3)cc1,train,8,0,1,321088
neg,NEG-C004113,CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)C5[C@@H](O)[C@@H](C)CN5C(=O)C([C@H](O)CC(N)=O)NC(=O)C([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)C5C[C@@H](O)CN5C(=O)C([C@@H](C)O)NC4=O)cc3)no2)cc1,train,12,0,1,557100
neg,NEG-C004114,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,train,8,0,1,470322
neg,NEG-C004115,CCCCCOc1ccc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccncc2)cc1,train,8,0,1,377381
neg,NEG-C004116,CCCCCOc1ccc(CSc2n[nH]c(CC)n2)cc1,train,13,0,1,151159
neg,NEG-C004117,CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C,train,8,0,1,273268
neg,NEG-C004118,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,train,21,0,1,541068
neg,NEG-C004121,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O,train,32,0,1,548213
neg,NEG-C004122,CCCCC[C@H](OC)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O,train,3,0,1,542280
neg,NEG-C004126,CCCCCc1cc(=O)c2ccccc2[nH]1,train,6,0,1,69894
neg,NEG-C004128,CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O,train,5,0,1,235655
neg,NEG-C004130,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1,train,7,0,1,550743
neg,NEG-C004131,CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,train,5,0,1,316523
neg,NEG-C004133,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O,train,4,0,1,476810
neg,NEG-C004134,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,train,8,0,1,454887
neg,NEG-C004136,CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1,train,13,0,1,403984
neg,NEG-C004138,CCCCN(CCCNc1nc(C(=O)OCC)nc2ccccc12)c1ccccc1,train,8,0,1,370245
neg,NEG-C004139,CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1,train,5,0,1,262050
neg,NEG-C004140,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,train,8,0,1,493919
neg,NEG-C004141,CCCCN(NC(C)=O)c1nc(Cl)nc(NC(C)C)n1,train,10,0,1,32906
neg,NEG-C004143,CCCCN1C(=O)C(=C/C=C/C2C(=O)N(CCCC)C(=O)N(CCCC)C2=O)C(=O)N(CCCC)C1=O,train,6,0,1,396484
neg,NEG-C004144,CCCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O,train,9,0,2,66747
neg,NEG-C004147,CCCCN1C(SCC(=O)NCc2cccc(OC)c2OC)=NS(=O)(=O)c2ccccc21,train,8,0,1,342289
neg,NEG-C004148,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,train,8,0,1,547874
neg,NEG-C004150,CCCCN=C1SC(CC(=O)Nc2cccc(C)c2)C(=O)N1CCCC,train,5,0,1,300168
neg,NEG-C004151,CCCCNC(=O)C1CCN(c2nc(NC(C)=O)c(C(=O)N3CCCC3)s2)CC1,train,8,0,1,301700
neg,NEG-C004154,CCCCNC(=O)Cc1noc(Cc2ccc(F)cc2Cl)n1,train,1,0,1,95013
neg,NEG-C004155,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,train,5,0,1,452963
neg,NEG-C004156,CCCCNC(=O)NNC(=O)c1sc2cc(F)ccc2c1Cl,train,8,0,1,62883
neg,NEG-C004158,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,train,10,0,1,31385
neg,NEG-C004160,CCCCNC(=O)c1c(C)c2c(=O)n(CC(=O)Nc3ccc(Br)cc3)ncn2c1C,train,5,0,1,316745
neg,NEG-C004161,CCCCNC(=O)c1cccc(NC(=O)NC2CCCCC2)c1,train,2,0,1,235869
neg,NEG-C004164,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,train,8,0,1,511044
neg,NEG-C004165,CCCCNCC(=O)Nc1sc2c(c1C(=O)O)CCCC2,train,5,0,1,110376
neg,NEG-C004166,CCCCNS(=O)(=O)c1ccc(Br)c(OCC)c1,train,3,0,1,506212
neg,NEG-C004167,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1,train,5,0,1,520204
neg,NEG-C004169,CCCCNc1cc(C)nc2nc(-c3ccc(C(C)(C)C)cc3)nn12,train,1,0,1,298065
neg,NEG-C004172,CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccco1,train,8,0,1,378548
neg,NEG-C004173,CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1,train,5,0,1,358898
neg,NEG-C004176,CCCCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1,train,5,0,1,398050
neg,NEG-C004178,CCCCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2CCC)cc1,train,8,0,1,357973
neg,NEG-C004179,CCCCOC(=O)c1ccc(NC(=S)NC(=O)c2c(I)cnn2C)cc1,train,8,0,1,175117
neg,NEG-C004180,CCCCOC(=O)c1ccc(O)cc1,train,4,0,1,448160
neg,NEG-C004181,CCCCOC(=O)c1ccccc1C(=O)O,train,5,0,1,27200
neg,NEG-C004182,CCCCOC1CC(NC(=O)N2CCOC(C(=O)O)C2)C1(C)C,train,8,0,1,154945
neg,NEG-C004183,CCCCOCCCN1CC(=O)C(c2nc3ccccc3s2)=C1N,train,16,0,1,227801
neg,NEG-C004185,CCCCOc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1,train,8,0,1,247732
neg,NEG-C004186,CCCCOc1ccc(/C=N/NC(=O)c2cccnc2)cc1OCC,train,8,0,1,262152
neg,NEG-C004189,CCCCOc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1,train,8,0,1,109627
neg,NEG-C004190,CCCCOc1ccc(C(=O)NCCNc2cc(-n3ccnc3C)ncn2)cc1,train,8,0,1,322295
neg,NEG-C004191,CCCCOc1ccc(C(=O)NCCn2ccn3nccc23)cc1,train,5,0,1,225438
neg,NEG-C004195,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC,train,5,0,1,476763
neg,NEG-C004196,CCCCOc1ccc(CNC(=O)C2CCN(C(=O)c3cc4ccsc4[nH]3)CC2)cc1,train,8,0,1,369383
neg,NEG-C004197,CCCCOc1ccc(CNC(=O)CCc2ccc3nc(CC)[nH]c3c2)cc1,train,6,0,1,358657
neg,NEG-C004199,CCCCOc1ccc(NC(=O)N2CCC(c3nnc(C(F)(F)F)o3)CC2)cc1,train,8,0,1,261452
neg,NEG-C004200,CCCCOc1ccc(NC(=O)N2CCC(n3ccnn3)CC2)cc1,train,8,0,1,233836
neg,NEG-C004201,CCCCOc1ccc(NC(=O)NCC(O)c2cccs2)cc1,train,5,0,1,186953
neg,NEG-C004203,CCCCOc1ccc(NC(=O)NCCC(O)c2ccoc2)cc1,train,5,0,1,231285
neg,NEG-C004204,CCCCOc1ccc(NC(=O)NCc2cnn3c2CCCC3)cc1,train,3,0,1,269121
neg,NEG-C004205,CCCCOc1ccc(NC(=O)Nc2cnn(C3CCOC3)c2)cc1,train,10,0,2,231725
neg,NEG-C004208,CCCCOc1ccc2cc(S(=O)(=O)NCC(C)C)ccc2c1,train,4,0,1,234211
neg,NEG-C004209,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,train,5,0,1,475180
neg,NEG-C004211,CCCCOc1cccc(OCC(=O)Nc2nc3ccccc3[nH]2)c1,train,8,0,1,256392
neg,NEG-C004212,CCCCOc1ccccc1C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,train,5,0,1,315980
neg,NEG-C004213,CCCCOc1ccccc1C1C(C(=O)OCc2ccccc2)=C(N)Oc2cc(C)oc(=O)c21,train,5,0,1,392115
neg,NEG-C004218,CCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(CCOc1ccccc1)C2=O,train,5,0,1,270342
neg,NEG-C004221,CCCCS(=O)(=O)NCC1CCN(C(=O)c2ccoc2)CC1,train,8,0,1,113642
neg,NEG-C004222,CCCCS(=O)(=O)NCCNc1cc(NCC)nc(C)n1,train,17,0,2,53842
neg,NEG-C004223,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,train,5,0,1,526433
neg,NEG-C004224,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,train,16,0,1,347113
neg,NEG-C004225,CCCCS(=O)(=O)Nc1ccc2c(c1)c1c(n2S(=O)(=O)CCCC)CCCC1=O,train,8,0,1,299095
neg,NEG-C004227,CCCCSc1nc(=O)c2nc3ccccc3c(=O)n2[nH]1,train,16,0,1,61849
neg,NEG-C004228,CCCCSc1nc2sc(C(=O)OCC)c(C)c2c(=O)[nH]1,train,5,0,1,510608
neg,NEG-C004230,CCCC[C@@H](C)[C@@H](OC(=O)C[C@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)NC(C)=O)OC(=O)C[C@H](CC(=O)O)C(=O)O,train,5,0,1,416885
neg,NEG-C004231,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O,train,8,0,1,302324
neg,NEG-C004232,CCCC[C@@H](O)[C@@H]1OC(=O)C(C)=C1C(=O)O,train,5,0,1,504654
neg,NEG-C004233,CCCC[C@H](C)C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCC/C=C/C(=O)O,train,16,0,1,347197
neg,NEG-C004234,CCCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,train,13,0,1,555569
neg,NEG-C004235,CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O,train,12,0,1,424982
neg,NEG-C004236,CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1,train,8,0,1,400720
neg,NEG-C004237,CCCCc1c(CC=C(C)C)[nH]c(O)c(C)c1=O,train,5,0,1,113165
neg,NEG-C004239,CCCCc1c(O)cc(-c2ccccc2)n(Cc2ccccc2)c1=O,train,6,0,1,336908
neg,NEG-C004240,CCCCc1c(O)cc(-c2ccncc2)n(-c2ccccc2)c1=O,train,8,0,1,282250
neg,NEG-C004241,CCCCc1c(O)nc2sc3cc(OC)ccc3n2c1=O,train,5,0,1,93463
neg,NEG-C004242,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,train,4,0,1,359904
neg,NEG-C004244,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCSC)C(=O)O)ccc12,train,4,0,1,344887
neg,NEG-C004245,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)c3ccccc3)ccc12,train,5,0,1,378589
neg,NEG-C004246,CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12,train,8,0,1,321183
neg,NEG-C004247,CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,train,8,0,1,378581
neg,NEG-C004248,CCCCc1cc(=O)oc2cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,train,4,0,1,385306
neg,NEG-C004249,CCCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,385240
neg,NEG-C004250,CCCCc1cc(=O)oc2cc(OCC(=O)Nc3nccs3)c(Cl)cc12,train,4,0,1,205733
neg,NEG-C004251,CCCCc1ccc(NC(=O)CN2C(=O)CSC(C)C2=O)cc1,train,8,0,1,186979
neg,NEG-C004252,CCCCc1ccc(NC(=O)CSc2n[nH]c(=O)[nH]c2=O)cc1,train,8,0,1,100938
neg,NEG-C004253,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,train,5,0,1,487445
neg,NEG-C004254,CCCCc1ccc(NC(=O)Cn2cnc3c(cnn3-c3cccc(Cl)c3)c2=O)cc1,train,2,0,1,350507
neg,NEG-C004255,CCCCc1ccc(NC(=O)c2cc(=O)c(OCC)co2)cc1,train,13,0,1,222868
neg,NEG-C004256,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,train,2,0,1,479127
neg,NEG-C004257,CCCCc1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1,train,4,0,1,302105
neg,NEG-C004258,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,train,8,0,1,532145
neg,NEG-C004259,CCCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,train,5,0,1,134319
neg,NEG-C004260,CCCCc1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1,train,4,0,1,285627
neg,NEG-C004262,CCCCc1ccc(OCC(=O)N/N=C/c2ccco2)cc1,train,5,0,1,179835
neg,NEG-C004263,CCCCc1ccc2nc(NC(=O)c3cccs3)sc2c1,train,5,0,1,127782
neg,NEG-C004265,CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,6,0,1,332495
neg,NEG-C004268,CCCCc1nc2cc(-c3cccnc3)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,5,0,1,405555
neg,NEG-C004269,CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,train,5,0,1,410684
neg,NEG-C004270,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,train,21,0,1,353494
neg,NEG-C004271,CCCCc1nnc(NC(=O)N2CC(CO)c3ccccc32)s1,train,8,0,1,143342
neg,NEG-C004273,CCCCn1c(=O)[nH]c2c(C(=O)N3CCC(C(=O)OCC)CC3)snc2c1=O,train,7,0,1,232008
neg,NEG-C004275,CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SC,train,7,0,1,149255
neg,NEG-C004276,CCCCn1c(SCC(=O)O)nc2cc(-c3ccc(F)cc3)sc2c1=O,train,5,0,1,206388
neg,NEG-C004278,CCCCn1nccc1NC(=O)Cn1ccc(C(F)(F)F)n1,train,8,0,1,45138
neg,NEG-C004279,CCCCn1nnc(NC(=O)COc2ccc(Cl)cc2C)n1,train,4,0,1,70970
neg,NEG-C004280,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,train,5,0,1,504594
neg,NEG-C004281,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,train,5,0,1,455095
neg,NEG-C004282,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,train,2,0,1,462548
neg,NEG-C004284,CCCN(C(=O)c1c(O)cccc1F)C1CC(=O)N(C)C1=O,train,5,0,1,95729
neg,NEG-C004286,CCCN(CC(=O)O)C(=O)C1CCN(S(C)(=O)=O)CC1,train,8,0,1,33440
neg,NEG-C004287,CCCN(CC(=O)O)C(=O)C1COc2ccccc2O1,train,5,0,1,70513
neg,NEG-C004288,CCCN(CC(=O)O)C(=O)c1ccc(-n2cnnn2)cc1,train,5,0,1,43839
neg,NEG-C004290,CCCN(CC(=O)O)C(=O)c1cccnc1OC,train,5,0,1,29480
neg,NEG-C004292,CCCN(CC(=O)O)C(=O)c1ncsc1C(C)C,train,5,0,1,31320
neg,NEG-C004294,CCCN(CC(=O)O)S(=O)(=O)c1csc2ccccc12,train,5,0,1,451763
neg,NEG-C004296,CCCN(CC)C(=O)c1cnc2c(ccc3c(=O)c([N+](=O)[O-])c[nH]c32)c1,train,4,0,1,211711
neg,NEG-C004297,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,train,32,0,1,234884
neg,NEG-C004298,CCCN(CCC)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1,train,5,0,1,300267
neg,NEG-C004299,CCCN(CCC)C(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,train,5,0,1,301534
neg,NEG-C004301,CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1,train,5,0,1,535853
neg,NEG-C004306,CCCN(Cc1ccc(C#N)cc1)S(=O)(=O)Cc1ccno1,train,5,0,1,96657
neg,NEG-C004307,CCCN(Cc1ccc(C)cc1)C(=O)C1CCC(C(=O)O)O1,train,3,0,1,191897
neg,NEG-C004308,CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(Cl)cc3)cc21,train,5,0,1,315051
neg,NEG-C004310,CCCN1C(=O)C(O)(c2c[nH]c3ccccc23)c2cc(Cl)ccc21,train,9,0,2,242705
neg,NEG-C004311,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21,train,5,0,1,523673
neg,NEG-C004314,CCCN1C(=O)c2cc(S(=O)(=O)NCCc3cccs3)ccc2Oc2cccnc21,train,13,0,2,311403
neg,NEG-C004315,CCCN1C(=O)c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2Oc2cccnc21,train,5,0,1,332981
neg,NEG-C004316,CCCN1C(=O)c2ccccc2NC1c1ccc(Br)cc1,train,3,0,1,165908
neg,NEG-C004317,CCCN1CCC(CNc2nccc3[nH]cnc23)C1,train,4,0,1,455400
neg,NEG-C004318,CCCN1CCC(N2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)CC1,train,1,0,1,300309
neg,NEG-C004319,CCCN1CCN(S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCC3)oc2C)CC1,train,4,0,1,300537
neg,NEG-C004320,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1,train,8,0,1,492204
neg,NEG-C004324,CCCN=C(NS(=O)(=O)c1cccs1)c1ccccc1,train,8,0,1,66441
neg,NEG-C004326,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1,train,8,0,1,476323
neg,NEG-C004329,CCCNC(=O)CSc1cc(NCc2ccc(Cl)cc2)ncn1,train,8,0,1,137078
neg,NEG-C004330,CCCNC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N,train,1,0,1,120504
neg,NEG-C004331,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,train,13,0,1,3096
neg,NEG-C004332,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1,train,8,0,1,456749
neg,NEG-C004335,CCCNC(=O)[C@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)CC,train,5,0,1,477353
neg,NEG-C004336,CCCNC(=O)c1c(N)n(CC(C)C)c2nc3ccccc3nc12,train,8,0,1,229028
neg,NEG-C004337,CCCNC(=O)c1cccc(NC(=O)N2CCOCC(C)C2)c1,train,5,0,1,194415
neg,NEG-C004338,CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C,train,8,0,1,341316
neg,NEG-C004339,CCCNS(=O)(=O)Nc1ncnc(Cl)c1-c1ccc(Br)cc1,train,8,0,1,507295
neg,NEG-C004340,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,train,13,0,1,533828
neg,NEG-C004341,CCCNS(=O)(=O)c1cc2c(cc1C)CCN2C(=O)CC,train,4,0,1,110411
neg,NEG-C004342,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,train,5,0,1,464542
neg,NEG-C004344,CCCNc1c(F)cc(C(=O)Nc2nccs2)cc1F,train,7,0,1,39706
neg,NEG-C004347,CCCOC(=O)c1cc(O)c(O)c(O)c1,train,16,0,1,3032
neg,NEG-C004349,CCCOC(=O)c1ccc(NC(=O)c2csc3ccccc23)cc1,train,8,0,1,244293
neg,NEG-C004350,CCCOC(=O)c1ccc(O)cc1,train,5,0,1,502786
neg,NEG-C004351,CCCOCC(=O)N1CCC(n2c(=O)[nH]c3cccnc32)CC1,train,5,0,1,149340
neg,NEG-C004353,CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,79937
neg,NEG-C004354,CCCOc1c(Br)cc(C(=O)O)cc1OC,train,5,0,1,13951
neg,NEG-C004355,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1,train,5,0,1,498639
neg,NEG-C004356,CCCOc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1Cl,train,8,0,1,105224
neg,NEG-C004357,CCCOc1cc(S(=O)(=O)NCc2ccncc2)ccc1Br,train,5,0,1,94876
neg,NEG-C004358,CCCOc1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1OC,train,5,0,1,100886
neg,NEG-C004360,CCCOc1ccc(C(=O)NC(=S)Nc2nnn(CC)n2)cc1,train,5,0,1,72671
neg,NEG-C004362,CCCOc1ccc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1OCC,train,8,0,1,264498
neg,NEG-C004363,CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(C)o2)cc1,train,5,0,1,378259
neg,NEG-C004364,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,train,3,0,1,545815
neg,NEG-C004365,CCCOc1ccc(CNC(=O)c2cccnc2)cc1OC,train,4,0,1,179888
neg,NEG-C004366,CCCOc1ccc(CNC(=O)c2cnc(OC)nc2)cc1,train,3,0,1,138511
neg,NEG-C004367,CCCOc1ccc(Cc2c(O)nc(SC)[nH]c2=O)cc1C,train,16,0,2,142523
neg,NEG-C004370,CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(=O)c2c([nH]1)c(CCC)cn2CC,train,13,0,1,389475
neg,NEG-C004371,CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1,train,16,0,1,382343
neg,NEG-C004372,CCCOc1ccc(S(=O)(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1,train,4,0,1,323928
neg,NEG-C004373,CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)COC)CCC3)cc1C,train,6,0,1,343183
neg,NEG-C004374,CCCOc1ccc(S(=O)(=O)Nc2cccc(-c3cccnc3)n2)cc1,train,8,0,1,249488
neg,NEG-C004376,CCCOc1cccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1,train,4,0,1,334296
neg,NEG-C004377,CCCOc1cccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)c1,train,5,0,1,334019
neg,NEG-C004380,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1cccc(C(C)=O)c1,train,5,0,1,308218
neg,NEG-C004382,CCCOc1nccnc1N1CCC(NC(=O)Cc2c(C)noc2C)C1,train,8,0,1,234047
neg,NEG-C004383,CCCOc1nccnc1NC1CCN(C(=O)NCc2ccco2)CC1,train,8,0,1,234039
neg,NEG-C004384,CCCS(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1,train,8,0,1,108038
neg,NEG-C004386,CCCS(=O)(=O)N1CCCC1C(=O)O,train,8,0,1,436302
neg,NEG-C004387,CCCS(=O)(=O)N1CCCc2cc(NC(=O)Cc3ccc(OCC)cc3)ccc21,train,1,0,1,343139
neg,NEG-C004391,CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)C3CCCCC3)ccc21,train,8,0,1,236867
neg,NEG-C004393,CCCS(=O)(=O)N1CCCc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc21,train,8,0,1,287298
neg,NEG-C004395,CCCS(=O)(=O)N1CCN(c2nc3ccccc3[nH]2)CC1,train,8,0,1,75755
neg,NEG-C004396,CCCS(=O)(=O)N1CCc2ccc(NC(=O)NCCOc3ccccc3)cc2C1,train,5,0,1,323181
neg,NEG-C004397,CCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(F)cc1F,train,16,0,2,43072
neg,NEG-C004398,CCCS(=O)(=O)NC1CC(N(C)c2ncnc3[nH]ccc23)C1,train,10,0,1,77192
neg,NEG-C004401,CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ccc32)c1F,train,4,0,1,399546
neg,NEG-C004402,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,train,16,0,1,546740
neg,NEG-C004403,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F,train,8,0,1,158365
neg,NEG-C004405,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,train,16,0,2,459246
neg,NEG-C004407,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)N/N=C/c1cccc(F)c1,train,8,0,1,337279
neg,NEG-C004408,CCCS(=O)(=O)c1ccccc1C(=O)Nc1nc2ccccc2[nH]1,train,4,0,1,167862
neg,NEG-C004410,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)Cc3cc(F)cc(F)c3)cc2s1,train,8,0,1,163798
neg,NEG-C004411,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1,train,4,0,1,534855
neg,NEG-C004412,CCCSCc1nnc2sc(-c3cc(C(C)C)[nH]n3)nn12,train,8,0,1,49612
neg,NEG-C004413,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,train,8,0,1,457075
neg,NEG-C004414,CCCSc1n[nH]c(=O)nc1Nc1ccccc1OC(C)C,train,10,0,1,106358
neg,NEG-C004416,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1,train,5,0,1,546526
neg,NEG-C004417,CCCSc1nc(NCCOCCO)c2sc3c(c2n1)COC(C)(C)C3,train,5,0,1,236147
neg,NEG-C004418,CCCSc1nc(N[C@@H]2C[C@H]2c2ccc(F)c(F)c2)c2nnn([C@@H]3C[C@H](OCCO)[C@@H](O)[C@H]3O)c2n1,train,13,0,1,357447
neg,NEG-C004420,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,train,8,0,1,540051
neg,NEG-C004421,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,train,6,0,1,322645
neg,NEG-C004422,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,train,8,0,1,484123
neg,NEG-C004423,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2C)n1,train,5,0,1,322640
neg,NEG-C004424,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(CC)cc2)n1,train,8,0,1,322653
neg,NEG-C004425,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(F)cc2)n1,train,8,0,1,258010
neg,NEG-C004426,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,train,5,0,1,484152
neg,NEG-C004427,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1,train,5,0,1,484195
neg,NEG-C004428,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2)n1,train,8,0,1,261305
neg,NEG-C004429,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1,train,5,0,1,484159
neg,NEG-C004432,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,train,8,0,1,491969
neg,NEG-C004433,CCCSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1,train,7,0,1,60953
neg,NEG-C004434,CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1,train,2,0,1,468625
neg,NEG-C004435,CCC[C@@H](C(=O)O)N1C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H]1C,train,8,0,1,195628
neg,NEG-C004436,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,train,8,0,1,497119
neg,NEG-C004438,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](OP(=O)(O)O)[C@@H](O)[C@H]2O)[C@H](C)Cl)N(C)C1,train,12,0,1,238297
neg,NEG-C004439,CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,train,6,0,1,408801
neg,NEG-C004440,CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1,train,5,0,1,485221
neg,NEG-C004442,CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,train,8,0,1,555507
neg,NEG-C004443,CCC[C@H](N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21)C(=O)OCC,train,13,0,1,272870
neg,NEG-C004444,CCC[C@H](Nc1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1,train,6,0,1,370416
neg,NEG-C004446,CCC[S+]([O-])c1ccc2nc(NC(=O)OC)[nH]c2c1,train,10,0,1,27778
neg,NEG-C004447,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,train,6,0,1,489813
neg,NEG-C004448,CCCc1[nH]nc(C(=O)N2CC(CN)CC2C)c1[N+](=O)[O-],train,5,0,1,52317
neg,NEG-C004449,CCCc1c(C(=O)O)cc2c(c1O)C(=O)c1c(O)cccc1C2=O,train,8,0,1,471937
neg,NEG-C004450,CCCc1c(NC(=O)N2CCC(O)CC2)cnn1-c1cccc(F)c1,train,8,0,1,227138
neg,NEG-C004451,CCCc1c(NC(=O)N[C@@H](CCC)C(N)=O)cnn1-c1cc(C)ccn1,train,7,0,1,235505
neg,NEG-C004452,CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O,train,8,0,1,412415
neg,NEG-C004453,CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O,train,8,0,1,341685
neg,NEG-C004454,CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12,train,13,0,1,244537
neg,NEG-C004455,CCCc1cc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)ccn1,train,5,0,1,213513
neg,NEG-C004456,CCCc1cc(-c2nc(CC(=O)N[C@H](C(=O)O)C(C)C)cs2)ccn1,train,5,0,1,228609
neg,NEG-C004459,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)CCc2ccc(OC)cc2)[nH]1,train,5,0,1,320650
neg,NEG-C004461,CCCc1cc(=O)nc(S)[nH]1,train,4,0,1,431222
neg,NEG-C004462,CCCc1cc(=O)nc(SCC(=O)Nc2ccc(OCC)cc2)[nH]1,train,8,0,1,183741
neg,NEG-C004463,CCCc1cc(=O)nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)[nH]1,train,8,0,1,172424
neg,NEG-C004464,CCCc1cc(=O)nc(SCCOc2ccc(Cl)cc2)[nH]1,train,5,0,1,95107
neg,NEG-C004465,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1,train,5,0,1,457829
neg,NEG-C004466,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,train,16,0,1,518002
neg,NEG-C004467,CCCc1cc(=O)nc2[nH]nc(SCc3cccc(C(F)(F)F)c3)n12,train,8,0,1,123269
neg,NEG-C004468,CCCc1cc(=O)nc2[nH]nc(SCc3ccccc3F)n12,train,5,0,1,90197
neg,NEG-C004470,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12,train,3,0,1,546319
neg,NEG-C004471,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12,train,8,0,1,534629
neg,NEG-C004472,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12,train,5,0,1,291481
neg,NEG-C004473,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,8,0,1,385232
neg,NEG-C004474,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,train,8,0,1,549057
neg,NEG-C004476,CCCc1cc(=O)oc2cc(OC(C)C(=O)NCCCn3ccnc3)ccc12,train,5,0,1,320154
neg,NEG-C004477,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,train,5,0,1,323792
neg,NEG-C004478,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,8,0,1,385260
neg,NEG-C004482,CCCc1cc(C(=O)N/N=C/c2ccc(C)o2)c2ccccc2n1,train,5,0,1,249194
neg,NEG-C004483,CCCc1cc(C(=O)N2CCC(n3cc(C(=O)O)cn3)CC2)n[nH]1,train,8,0,1,146718
neg,NEG-C004485,CCCc1cc(C(=O)NC[C@@H](O)c2cccc(Br)c2)n[nH]1,train,8,0,1,98050
neg,NEG-C004486,CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@@H]2CCNC2)sc1C,train,5,0,1,398960
neg,NEG-C004487,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1,train,5,0,1,480825
neg,NEG-C004488,CCCc1cc(C(=O)OC)c(NC(=O)C2CCCCC2C(=O)O)s1,train,5,0,1,192042
neg,NEG-C004489,CCCc1cc(C(N)=S)ccn1,train,9,0,1,441446
neg,NEG-C004490,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C,train,8,0,1,413208
neg,NEG-C004493,CCCc1cc(N2CC(S(C)(=O)=O)C2)n2ncnc2n1,train,8,0,1,30623
neg,NEG-C004494,CCCc1cc(N2CCN(C(=O)C(C)Oc3ccccc3)CC2)nc2nnc(C)n12,train,5,0,1,343587
neg,NEG-C004497,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,train,7,0,1,534872
neg,NEG-C004498,CCCc1cc(NC2CCCC2)n2c(nc3ccccc32)c1C#N,train,6,0,1,287461
neg,NEG-C004499,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,train,16,0,2,486053
neg,NEG-C004500,CCCc1ccc(C(=O)N2CC(N3C(=O)CNC3=O)C2)cc1,train,5,0,1,138481
neg,NEG-C004501,CCCc1ccc(C(=O)NC(Cn2ccnn2)C(C)C)cc1,train,11,0,1,193195
neg,NEG-C004502,CCCc1ccc(C(=O)NCc2cccnc2-c2ccncc2)cc1,train,8,0,1,310900
neg,NEG-C004503,CCCc1ccc(O)c(-c2cc(CCC)ccc2O)c1,train,5,0,1,226554
neg,NEG-C004504,CCCc1ccc(S(=O)(=O)NCC2(OC)CCSCC2)cc1,train,3,0,1,465084
neg,NEG-C004505,CCCc1cnc2c(c1SCC(=O)NCc1ccccc1Cl)c(=O)n(C)c(=O)n2C,train,5,0,1,315148
neg,NEG-C004506,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,train,13,0,2,545446
neg,NEG-C004509,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,16,0,1,402523
neg,NEG-C004512,CCCc1nc(C)cc(N2C[C@@H]3c4cccc(OC)c4OC[C@]3(C(=O)O)C2)n1,train,5,0,1,320092
neg,NEG-C004513,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1,train,6,0,1,253455
neg,NEG-C004514,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,train,9,0,1,412331
neg,NEG-C004515,CCCc1nc2c3cc(OC)c(OC)cc3n(CC(=O)Nc3ccc(F)cc3)c(=O)n2n1,train,5,0,1,333859
neg,NEG-C004516,CCCc1nccnc1NC(=O)c1cc(C2CC2)nn1CC,train,5,0,1,146249
neg,NEG-C004517,CCCc1nn(C)c(C(=O)Nc2ccc(C(=O)c3ccc(C)cc3)cc2)c1Cl,train,5,0,1,333338
neg,NEG-C004518,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,train,5,0,1,528990
neg,NEG-C004520,CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3OCC)[nH]c12,train,16,0,1,360274
neg,NEG-C004521,CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)Nc4ccc(C)cc4)ccc3OCC)[nH]c12,train,5,0,1,368363
neg,NEG-C004522,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O,train,4,0,1,550503
neg,NEG-C004523,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,train,8,0,1,491876
neg,NEG-C004524,CCCc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(CCC)c3n2)s1,train,5,0,1,320890
neg,NEG-C004525,CCCc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1,train,8,0,1,91291
neg,NEG-C004527,CCCc1nnc(NC2=NS(=O)(=O)c3ccccc32)s1,train,13,0,2,24616
neg,NEG-C004531,CCCc1nnsc1C(=O)NCC1(c2ccccc2)CCOCC1,train,8,0,1,227848
neg,NEG-C004532,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,train,8,0,1,470598
neg,NEG-C004534,CCCc1nnsc1C(=O)NCCN1CCC(c2cccs2)CC1,train,5,0,1,193459
neg,NEG-C004536,CCCc1nnsc1C(=O)O,train,3,0,1,430610
neg,NEG-C004538,CCCc1nsc(NC2CCc3ccccc3NC2=O)n1,train,4,0,1,101118
neg,NEG-C004540,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O,train,8,0,1,541746
neg,NEG-C004542,CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O,train,6,0,1,152786
neg,NEG-C004543,CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(=O)NC(C)C)nnc12,train,6,0,1,359339
neg,NEG-C004544,CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O,train,5,0,1,542552
neg,NEG-C004545,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,train,8,0,1,468696
neg,NEG-C004546,CCCn1c(C)c(C(=O)OCC)c(O)c(-c2ccccc2)c1=O,train,8,0,1,222888
neg,NEG-C004547,CCCn1c(CCNC(=O)c2cc(F)cc(F)c2)nc2cccnc21,train,8,0,1,209287
neg,NEG-C004548,CCCn1c(CCc2cccc(NS(=O)(=O)c3cnn(CC)c3)c2)nc2ccccc21,train,8,0,1,357125
neg,NEG-C004550,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,train,5,0,1,519080
neg,NEG-C004553,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21,train,5,0,1,537904
neg,NEG-C004554,CCCn1cnc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc21,train,4,0,1,171008
neg,NEG-C004556,CCCn1nc(C(=O)O)c2ccccc2c1=O,train,5,0,1,24320
neg,NEG-C004558,CCCn1nccc1NC(=O)NC1CCCN(c2cc(C)nn2C)C1,train,8,0,1,196727
neg,NEG-C004559,CCCn1nnc(NC(=O)c2cc(I)ccc2Cl)n1,train,4,0,1,11218
neg,NEG-C004561,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1,train,5,0,1,449534
neg,NEG-C004562,CCCn1nnnc1NC(=O)COc1ccc(Br)cc1,train,13,0,1,26146
neg,NEG-C004564,CCCn1nnnc1NCc1cc(Br)ccc1OC,train,4,0,1,28806
neg,NEG-C004565,CCCn1nnnc1NCc1ccc(-c2ccccc2Cl)o1,train,3,0,1,92288
neg,NEG-C004567,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,train,4,0,1,530132
neg,NEG-C004568,CCN(/N=C/c1ccc(OC)cc1)c1cc(=O)n(C)c(=O)[nH]1,train,13,0,1,100615
neg,NEG-C004572,CCN(C(=O)c1cc(C(=O)O)co1)C(C)c1ccc(F)cc1,train,5,0,1,126851
neg,NEG-C004574,CCN(C(=O)c1cccc(NC(=O)C2CC2)c1)c1ccccc1,train,4,0,1,252261
neg,NEG-C004578,CCN(C(C)=O)c1ccc(NC(=O)NC2CC2)cn1,train,8,0,1,49183
neg,NEG-C004580,CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F,train,16,0,1,363512
neg,NEG-C004583,CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)nn2C(C)C)cc1,train,6,0,1,346135
neg,NEG-C004587,CCN(CC(O)CS(=O)(=O)O)c1cc(OC)cc(OC)c1,train,8,0,1,52652
neg,NEG-C004588,CCN(CC(O)CS(=O)(=O)O)c1cccc(C)c1,train,5,0,1,32441
neg,NEG-C004590,CCN(CC)C(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)C(C)O2,train,4,0,1,270356
neg,NEG-C004591,CCN(CC)C(=O)CCCNC(=O)Cc1cc2ccccc2c(=O)[nH]1,train,8,0,1,267025
neg,NEG-C004592,CCN(CC)C(=O)CN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1,train,8,0,1,155079
neg,NEG-C004593,CCN(CC)C(=O)CSc1n[nH]c(=S)n1N,train,8,0,1,436228
neg,NEG-C004594,CCN(CC)C(=O)CSc1nc(=O)cc(-c2ccccc2)[nH]1,train,8,0,1,138066
neg,NEG-C004596,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccccc2Cl)c2ccccc21,train,8,0,1,355491
neg,NEG-C004599,CCN(CC)C(=O)Nc1cc(NC(=O)N(CC)CC)c(C)nc1C,train,8,0,1,197577
neg,NEG-C004600,CCN(CC)C(=O)c1cc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C)c3c2)c(OC)c(OC)c1,train,5,0,1,357030
neg,NEG-C004601,CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1,train,8,0,1,368622
neg,NEG-C004604,CCN(CC)C(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(N)=O)c1C,train,8,0,1,376726
neg,NEG-C004605,CCN(CC)CC(=O)NCC1CC(Nc2ncnc3cc(C)[nH]c23)C1,train,5,0,1,237040
neg,NEG-C004606,CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21,train,3,0,1,371113
neg,NEG-C004609,CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)OC,train,8,0,1,421902
neg,NEG-C004610,CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1ccncc1,train,8,0,1,343445
neg,NEG-C004611,CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,train,3,0,1,359161
neg,NEG-C004613,CCN(CC)CCN1C(=O)c2ccccc2NC1c1cccc(F)c1,train,9,0,2,291921
neg,NEG-C004614,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O,train,5,0,1,471146
neg,NEG-C004615,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c1C,train,4,0,1,408890
neg,NEG-C004616,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,train,10,0,1,341944
neg,NEG-C004617,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,train,5,0,1,112348
neg,NEG-C004620,CCN(CC)CCS(=O)(=O)[C@@H]1CCN2C(=O)c3coc(n3)CC(=O)C[C@H](O)/C=C(C)/C=C/CNC(=O)/C=C/[C@@H](C)[C@@H](C(C)C)OC(=O)[C@@H]12,train,8,0,1,414474
neg,NEG-C004621,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,train,11,0,1,286022
neg,NEG-C004622,CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1,train,5,0,1,368110
neg,NEG-C004623,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,train,8,0,1,462816
neg,NEG-C004624,CCN(CC)S(=O)(=O)N1CCC(C(=O)Nc2cccc(CCc3nc4ccc(C)cc4[nH]3)c2)CC1,train,7,0,1,389185
neg,NEG-C004626,CCN(CC)S(=O)(=O)c1ccc(-n2cnc(C(=O)Nc3cc(C(C)(C)C)ccc3O)c2)cc1,train,4,0,1,370383
neg,NEG-C004627,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)cc1,train,6,0,1,316885
neg,NEG-C004628,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,train,5,0,1,471443
neg,NEG-C004629,CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,train,5,0,1,16981
neg,NEG-C004630,CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2(O)CCc3ccccc3C2)cc1,train,5,0,1,343107
neg,NEG-C004632,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1,train,6,0,1,359678
neg,NEG-C004633,CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1,train,8,0,1,268599
neg,NEG-C004635,CCN(CC)c1ccc(/C=N/NC(=O)c2ccncc2)c(O)c1,train,5,0,1,181010
neg,NEG-C004636,CCN(CC)c1ccc(/C=N/NC(=O)c2nonc2N)c(OCc2ccc(Cl)cc2Cl)c1,train,4,0,1,312167
neg,NEG-C004637,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)[O-])cc1,train,6,0,1,394590
neg,NEG-C004638,CCN(CC)c1ccc(C=NNC(=S)Nc2cccc(C)c2)cc1,train,4,0,1,265893
neg,NEG-C004643,CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O,train,8,0,1,387861
neg,NEG-C004644,CCN(CCCS(=O)(=O)O)c1cccc(C)c1,train,5,0,1,32409
neg,NEG-C004646,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1,train,2,0,1,480185
neg,NEG-C004647,CCN(CCNC(=O)c1ccn[nH]1)C(=O)c1cc(C)cc2cn[nH]c12,train,8,0,1,181590
neg,NEG-C004649,CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1,train,5,0,1,387184
neg,NEG-C004651,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1,train,8,0,1,528704
neg,NEG-C004652,CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)NCc1ccccc1,train,8,0,1,391947
neg,NEG-C004653,CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO,train,5,0,1,297219
neg,NEG-C004654,CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC,train,5,0,1,16195
neg,NEG-C004655,CCN(Cc1ccc(OC)cc1)S(=O)(=O)c1cc(C(=O)O)co1,train,5,0,1,97962
neg,NEG-C004656,CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,train,8,0,1,529227
neg,NEG-C004658,CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1,train,6,0,1,354515
neg,NEG-C004660,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1,train,5,0,1,474586
neg,NEG-C004661,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,train,20,0,1,555098
neg,NEG-C004662,CCN(c1cc(Br)cc(C(=O)O)c1C)C1CCOCC1,train,4,0,1,105113
neg,NEG-C004663,CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)CCOC)CC1,train,1,0,1,415467
neg,NEG-C004665,CCN(c1ccccc1)S(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,train,8,0,1,260520
neg,NEG-C004666,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,train,4,0,1,448423
neg,NEG-C004667,CCN1/C(=C\C=C\C2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21,train,5,0,1,409152
neg,NEG-C004668,CCN1C(=O)C(CC(=O)Nc2cccc(C)c2)SC1=Nc1cccc(C(F)(F)F)c1,train,8,0,1,308001
neg,NEG-C004669,CCN1C(=O)C(O)(CC(=O)c2c(C)n[nH]c2C)c2ccccc21,train,13,0,2,175523
neg,NEG-C004670,CCN1C(=O)C2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC2CCCO2)c2ccccc21,train,8,0,1,391695
neg,NEG-C004671,CCN1C(=O)CCC(C(=O)O)C1c1ccncc1,train,8,0,1,45480
neg,NEG-C004672,CCN1C(=O)CCC(C(=O)O)C1c1cnn(C)c1,train,8,0,1,30371
neg,NEG-C004675,CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1nccn1C,train,8,0,1,30379
neg,NEG-C004677,CCN1C(=O)CCc2cc(NC(=O)Cc3ccccc3Cl)ccc21,train,5,0,1,248194
neg,NEG-C004678,CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21,train,8,0,1,464506
neg,NEG-C004679,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,train,8,0,1,473461
neg,NEG-C004680,CCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)ccc21,train,4,0,1,357688
neg,NEG-C004681,CCN1C(=O)CO[C@H](C(=O)O)[C@H]1c1ccnn1C,train,8,0,1,16553
neg,NEG-C004682,CCN1C(=O)COc2ccc(-c3csc(NC(=O)CCc4ccc(C)cc4)n3)cc21,train,5,0,1,352328
neg,NEG-C004684,CCN1C(=O)COc2ccc(-c3noc(CNS(=O)(=O)c4ccc(Cl)cc4)n3)cc21,train,7,0,1,243025
neg,NEG-C004685,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1,train,8,0,1,449910
neg,NEG-C004686,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnn(C)c1C,train,8,0,1,30411
neg,NEG-C004688,CCN1C(=O)Cc2cc(C(=O)NCc3cccs3)ccc21,train,6,0,1,126939
neg,NEG-C004689,CCN1C(=O)Cc2cc(NC(=O)Cc3cccs3)ccc21,train,5,0,1,126929
neg,NEG-C004690,CCN1C(=O)Cc2cc(NC(=O)NCCCc3ccccc3)ccc21,train,8,0,1,289560
neg,NEG-C004691,CCN1C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc21,train,8,0,1,164128
neg,NEG-C004692,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,train,5,0,1,465714
neg,NEG-C004693,CCN1C(=O)Cc2cc(NS(=O)(=O)c3c(C)nn(C)c3C)ccc21,train,13,0,2,143955
neg,NEG-C004694,CCN1C(=O)Cc2cc(NS(=O)(=O)c3ccccc3F)ccc21,train,6,0,1,123521
neg,NEG-C004695,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,train,5,0,1,550326
neg,NEG-C004696,CCN1C(=O)c2cc(S(=O)(=O)NCc3cccc(C)c3)ccc2Oc2cccnc21,train,8,0,1,332906
neg,NEG-C004697,CCN1C(=O)c2cc(S(=O)(=O)Nc3cc(F)ccc3F)ccc2Oc2cccnc21,train,5,0,1,274464
neg,NEG-C004698,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ncn[nH]4)ccc1c23,train,5,0,1,86243
neg,NEG-C004700,CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NCC(C)c3ccccc3)cc21,train,5,0,1,375632
neg,NEG-C004701,CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21,train,4,0,1,362388
neg,NEG-C004702,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,train,8,0,1,544556
neg,NEG-C004703,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)C3COc4ccccc4O3)ccc21,train,1,0,1,363111
neg,NEG-C004705,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)c3ccc(NC(C)=O)cc3)ccc21,train,6,0,1,363953
neg,NEG-C004706,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)c3cccc4[nH]ccc34)ccc21,train,6,0,1,362468
neg,NEG-C004707,CCN1C(=O)c2cccnc2Sc2cc(NC(=O)C3CCCCC3)ccc21,train,6,0,1,315664
neg,NEG-C004711,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,train,5,0,1,519054
neg,NEG-C004713,CCN1CCC(NC(=O)Nc2ccnn2-c2ccccc2C)CC1,train,5,0,1,233530
neg,NEG-C004714,CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncccc4c23)CC1,train,5,0,1,214578
neg,NEG-C004715,CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1,train,5,0,1,384425
neg,NEG-C004716,CCN1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C2=O,train,6,0,1,220487
neg,NEG-C004717,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,train,5,0,1,196584
neg,NEG-C004718,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,train,12,0,1,112641
neg,NEG-C004719,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,train,4,0,1,536209
neg,NEG-C004720,CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,train,12,0,1,112636
neg,NEG-C004721,CCN1CCCn2cc(S(=O)(=O)Nc3cccc(C)c3)cc2C1=O,train,6,0,1,183713
neg,NEG-C004723,CCN1CCN(C(=O)NCCS(=O)(=O)c2ccc(Cl)cc2)CC1,train,5,0,1,109894
neg,NEG-C004724,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,train,32,0,1,378450
neg,NEG-C004725,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O,train,12,0,1,357222
neg,NEG-C004726,CCN1CCN(C(=O)c2ccc(NC(=O)c3nc(C)nc4[nH]ccc34)cc2)CC1,train,5,0,1,318814
neg,NEG-C004728,CCN1CCN(C(c2ccccc2)c2sc3ncnn3c2O)CC1,train,8,0,1,184893
neg,NEG-C004729,CCN1CCN(C2CCN(C(=O)Nc3ccc(C)c4cn[nH]c34)CC2)C1=O,train,8,0,1,269503
neg,NEG-C004730,CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)CC(=O)N5)c3)cc2C(F)(F)F)CC1,train,5,0,1,405800
neg,NEG-C004732,CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1,train,5,0,1,387154
neg,NEG-C004733,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1,train,5,0,1,410389
neg,NEG-C004735,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1,train,5,0,1,553432
neg,NEG-C004738,CCN1CCN(c2cc(=O)n(-c3cccc(C)c3)c(=O)[nH]2)CC1,train,5,0,1,187924
neg,NEG-C004741,CCN1CCN(c2ncc(-c3cc(=O)nc(Nc4cc(Cl)cc(Cl)c4)[nH]3)c(C)n2)CC1,train,4,0,1,314977
neg,NEG-C004743,CCN1CCOC(CC(=O)Nc2ccc(C)c(Cl)c2)C1=O,train,3,0,1,101945
neg,NEG-C004745,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,train,5,0,1,474410
neg,NEG-C004746,CCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1,train,5,0,1,174230
neg,NEG-C004748,CCN1CCc2c(sc(NC(=S)NC(=O)c3c(Br)cnn3C)c2C(N)=O)C1,train,5,0,1,136539
neg,NEG-C004749,CCN1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)sc2C1,train,5,0,1,226856
neg,NEG-C004750,CCN1CCc2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc2C1,train,5,0,1,176104
neg,NEG-C004751,CCN1CCc2nc3ccccc3c(C(=O)O)c2C1,train,5,0,1,93332
neg,NEG-C004752,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1,train,5,0,1,478445
neg,NEG-C004753,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1,train,5,0,1,467291
neg,NEG-C004756,CCN=C1SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1CC,train,9,0,1,183719
neg,NEG-C004757,CCNC(=O)C#Cc1ccc2c(C(=Nc3ccc(CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1,train,5,0,1,402227
neg,NEG-C004759,CCNC(=O)C1(CNC(=O)NCc2cnccc2C(F)(F)F)CCC1,train,5,0,1,145031
neg,NEG-C004760,CCNC(=O)C1Cc2ccccc2N1C(=O)NCc1ccccc1,train,8,0,1,255945
neg,NEG-C004761,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,train,8,0,1,517354
neg,NEG-C004762,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,train,5,0,1,547630
neg,NEG-C004765,CCNC(=O)CCc1nc2ccccc2n(CC(=O)Nc2cc(OC)cc(OC)c2)c1=O,train,8,0,1,356327
neg,NEG-C004766,CCNC(=O)CN(C)c1nc(C(F)(F)F)nc2ccccc12,train,5,0,1,63433
neg,NEG-C004768,CCNC(=O)CNC(=O)C(NCC(F)(F)F)c1ccc(F)cc1C,train,8,0,1,102377
neg,NEG-C004769,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12,train,8,0,1,514833
neg,NEG-C004770,CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,train,4,0,1,333442
neg,NEG-C004771,CCNC(=O)N1C2CCC(C2)C1C(=O)O,train,5,0,1,5179
neg,NEG-C004776,CCNC(=O)N1C[C@@H](c2n[nH]c(C)n2)[C@H](C2CC2)C1,train,5,0,1,52234
neg,NEG-C004777,CCNC(=O)NC1(C(=O)O)CCCC1,train,8,0,1,559253
neg,NEG-C004778,CCNC(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1,train,10,0,1,148026
neg,NEG-C004780,CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(=O)OC(C)(C)C)C3)cc1,train,4,0,1,389342
neg,NEG-C004782,CCNC(=O)Nc1cccc(F)c1C(=O)O,train,5,0,1,1404
neg,NEG-C004783,CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1,train,4,0,1,542748
neg,NEG-C004787,CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1,train,6,0,1,398749
neg,NEG-C004789,CCNC(=O)c1ccc(NC(=O)Cc2ccc(S(N)(=O)=O)s2)cc1,train,8,0,1,97020
neg,NEG-C004790,CCNC(=O)c1ccc(NC(=O)N2CCCC2c2cccnc2)cc1,train,8,0,1,259832
neg,NEG-C004791,CCNC(=O)c1ccc(NC(=O)c2cc3c(C(F)(F)F)cc(C)nc3o2)cc1,train,8,0,1,241243
neg,NEG-C004792,CCNC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1,train,8,0,1,87393
neg,NEG-C004796,CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,train,8,0,1,242977
neg,NEG-C004798,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,train,8,0,1,457083
neg,NEG-C004800,CCNC(=S)Nc1ccc(OCc2nc3ccccc3s2)cc1,train,4,0,1,168609
neg,NEG-C004801,CCNC(=S)Nn1c(-c2ccc(C)cc2)nc2ccccc2c1=O,train,8,0,1,211795
neg,NEG-C004803,CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C,train,8,0,1,361143
neg,NEG-C004804,CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C,train,5,0,1,361134
neg,NEG-C004805,CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,train,4,0,1,528939
neg,NEG-C004807,CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1,train,8,0,1,388274
neg,NEG-C004808,CCNS(=O)(=O)c1cc(-c2c(CC)noc2NC(C)=O)ccc1C,train,8,0,1,145963
neg,NEG-C004809,CCNS(=O)(=O)c1cc(OC)ncc1NCCOC,train,5,0,1,18725
neg,NEG-C004810,CCNS(=O)(=O)c1ccc(C(=O)N=S2(=O)CCCC3(CCCN3)C2)cc1,train,4,0,1,194783
neg,NEG-C004811,CCNS(=O)(=O)c1ccc(C(F)(F)F)nc1NCCOC,train,8,0,1,17202
neg,NEG-C004812,CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCCCC2c2ccnn2C)c1,train,8,0,1,269282
neg,NEG-C004814,CCNS(=O)(=O)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1,train,8,0,1,249543
neg,NEG-C004815,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2,train,5,0,1,530676
neg,NEG-C004817,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,train,15,0,1,5271
neg,NEG-C004818,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,train,5,0,1,525787
neg,NEG-C004821,CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1,train,5,0,1,465231
neg,NEG-C004822,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3)nnc2n1,train,5,0,1,144505
neg,NEG-C004823,CCNc1nc(NCC)nc(N(C#N)CCOc2ccccc2)n1,train,5,0,1,146982
neg,NEG-C004825,CCNc1ncnc2cc(C(=O)O)ccc12,train,5,0,1,11620
neg,NEG-C004827,CCOC(=O)/C=C/C(=O)O,train,5,0,1,430823
neg,NEG-C004828,CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,train,5,0,1,409302
neg,NEG-C004829,CCOC(=O)/C=C/c1ccc(O)c(O)c1,train,5,0,1,13830
neg,NEG-C004830,CCOC(=O)/C=C/c1ccc(O)cc1,train,7,0,1,504299
neg,NEG-C004831,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1cccc(F)c1,train,8,0,1,90073
neg,NEG-C004833,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,train,8,0,1,524925
neg,NEG-C004834,CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2,train,8,0,1,345052
neg,NEG-C004835,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CC)cc1,train,5,0,1,355858
neg,NEG-C004836,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)c(C)c1,train,5,0,1,335329
neg,NEG-C004837,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1,train,5,0,1,313159
neg,NEG-C004838,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc([N+](=O)[O-])cc1Cl,train,5,0,1,277211
neg,NEG-C004839,CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1,train,5,0,1,287242
neg,NEG-C004840,CCOC(=O)C(N)CSC1CC(=O)N(c2ccc(I)cc2)C1=O,train,5,0,1,95996
neg,NEG-C004841,CCOC(=O)C(N1CCCC1=O)n1cc(I)c(=O)[nH]c1=O,train,5,0,1,26649
neg,NEG-C004842,CCOC(=O)C(Sc1nc(=O)cc(C)[nH]1)c1ccccc1,train,8,0,1,93419
neg,NEG-C004843,CCOC(=O)C1(C)C=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1c1ccccc1,train,5,0,1,351414
neg,NEG-C004845,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,train,14,0,1,212321
neg,NEG-C004846,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,train,16,0,1,218092
neg,NEG-C004847,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C,train,5,0,1,388644
neg,NEG-C004848,CCOC(=O)C1=C(C)NC(S)=NC1c1cccc(O)c1,train,5,0,1,66607
neg,NEG-C004849,CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1,train,2,0,1,408368
neg,NEG-C004850,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1,train,5,0,1,392994
neg,NEG-C004851,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cn(-c2ccccc2)nn1,train,8,0,1,356151
neg,NEG-C004853,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cnn(CC)c1C,train,8,0,1,267164
neg,NEG-C004854,CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cccc(Cl)c1,train,8,0,1,329041
neg,NEG-C004855,CCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(C(C)(C)C)cc1,train,8,0,1,229317
neg,NEG-C004857,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl,train,3,0,1,294329
neg,NEG-C004858,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc(Br)c(OC)c(OCC)c1,train,5,0,1,357385
neg,NEG-C004860,CCOC(=O)C1=CCCCC1S(=O)(=O)Nc1ccc(F)cc1Cl,train,10,0,2,95028
neg,NEG-C004861,CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl,train,5,0,1,95023
neg,NEG-C004863,CCOC(=O)C1=Cc2ccc(C(F)(F)C(F)(F)F)cc2N=C(N)C1,train,5,0,1,85901
neg,NEG-C004864,CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cccc(Br)c3)C(=O)C12,train,5,0,1,537153
neg,NEG-C004865,CCOC(=O)C1=NNC2C(=O)N(c3cc(C)ccc3C)C(=O)C12,train,5,0,1,131267
neg,NEG-C004867,CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)NC(=O)N(C)C1(O)C(F)(F)F,train,5,0,1,226950
neg,NEG-C004868,CCOC(=O)C1C(c2cccs2)NC(=O)NC1(O)C(F)(F)F,train,5,0,1,25285
neg,NEG-C004869,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccc(Br)cc12,train,4,0,1,509637
neg,NEG-C004871,CCOC(=O)C1CCN(C(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)CC1,train,6,0,1,286335
neg,NEG-C004872,CCOC(=O)C1CCN(C(=S)NCCc2ccccc2)CC1,train,8,0,1,192374
neg,NEG-C004875,CCOC(=O)C1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,train,8,0,1,236164
neg,NEG-C004876,CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21,train,8,0,1,486765
neg,NEG-C004877,CCOC(=O)C1CCc2sc3ncn(CC(=O)c4ccc(F)cc4)c(=O)c3c21,train,4,0,1,276513
neg,NEG-C004878,CCOC(=O)CC1(NC(=O)N2CCc3c([nH]c(-c4ccccc4)nc3=O)C2)CCCCC1,train,5,0,1,370354
neg,NEG-C004879,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1,train,5,0,1,550691
neg,NEG-C004881,CCOC(=O)CCC(C)Sc1nc2ncncc2[nH]1,train,8,0,1,29689
neg,NEG-C004882,CCOC(=O)CCCSc1ccc(NC(=O)c2ccccc2)nn1,train,4,0,1,176109
neg,NEG-C004883,CCOC(=O)CCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3,train,5,0,1,99444
neg,NEG-C004884,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C)c1ccccn1,train,12,0,2,391774
neg,NEG-C004885,CCOC(=O)CCNC(=O)N1CCn2cccc2C1c1ccc(Cl)cc1,train,4,0,1,258080
neg,NEG-C004887,CCOC(=O)CCc1c(C)nc2nc(-c3ccccc3)[nH]n2c1=O,train,5,0,1,172514
neg,NEG-C004888,CCOC(=O)CN(Cc1cccs1)C(=O)[C@H](NS(=O)(=O)c1cc2ccc(=O)[nH]c2cc1Cl)c1ccccc1OC,train,8,0,1,391608
neg,NEG-C004889,CCOC(=O)CN1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1,train,5,0,1,149617
neg,NEG-C004891,CCOC(=O)CNC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1,train,8,0,1,211657
neg,NEG-C004892,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,train,9,0,1,488776
neg,NEG-C004893,CCOC(=O)CNC(=O)c1ccnc(OC2CCSC2)c1,train,8,0,1,71799
neg,NEG-C004895,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,train,5,0,1,489625
neg,NEG-C004899,CCOC(=O)Cc1ccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)cc1,train,4,0,1,354878
neg,NEG-C004900,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,train,5,0,1,469361
neg,NEG-C004901,CCOC(=O)Cc1csc(NC(=O)COc2ccc(OC)cc2)n1,train,8,0,1,135259
neg,NEG-C004902,CCOC(=O)Cc1csc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)n1,train,8,0,1,474357
neg,NEG-C004903,CCOC(=O)Cc1csc(NC(=O)Cc2ccccc2)n1,train,5,0,1,93432
neg,NEG-C004904,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1,train,5,0,1,481978
neg,NEG-C004905,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,train,5,0,1,512599
neg,NEG-C004906,CCOC(=O)Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1,train,5,0,1,148981
neg,NEG-C004910,CCOC(=O)N1CCC(Nc2c(C(=O)OC)c(=O)[nH]c3ccc(F)cc23)CC1,train,5,0,1,258513
neg,NEG-C004911,CCOC(=O)N1CCC(n2c(=S)[nH]c3ccccc3c2=O)CC1,train,8,0,1,138874
neg,NEG-C004913,CCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2CC)CC1,train,5,0,1,320750
neg,NEG-C004914,CCOC(=O)N1CCN(C(=O)Cc2csc(Nc3cccc(Cl)c3)n2)CC1,train,7,0,1,220244
neg,NEG-C004916,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(/C(N)=N/O)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,train,8,0,1,554468
neg,NEG-C004917,CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,train,8,0,1,411781
neg,NEG-C004918,CCOC(=O)N1CCN(C(=O)c2cc(I)ccc2NC(=O)c2ccco2)CC1,train,4,0,1,252105
neg,NEG-C004919,CCOC(=O)N1CCc2c(sc3[nH]c(=S)n(N)c(=O)c23)C1,train,13,0,2,27065
neg,NEG-C004921,CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])s1,train,5,0,1,37198
neg,NEG-C004922,CCOC(=O)NC1(C(F)(F)F)NC(=O)N(c2ccc(C)cc2)C1=O,train,5,0,1,61022
neg,NEG-C004923,CCOC(=O)NC1CCN(C(=O)c2cc(C)nc3c2c(=O)[nH]n3C)CC1,train,8,0,1,191554
neg,NEG-C004926,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,train,8,0,1,457306
neg,NEG-C004927,CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12,train,5,0,1,181723
neg,NEG-C004928,CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,train,8,0,1,342235
neg,NEG-C004929,CCOC(=O)Nc1cccc(-c2nccc3c2[nH]c2ccccc23)c1,train,8,0,1,276664
neg,NEG-C004932,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1,train,5,0,1,506173
neg,NEG-C004933,CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O,train,40,0,1,369890
neg,NEG-C004934,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1,train,16,0,1,388090
neg,NEG-C004935,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,train,13,0,1,484668
neg,NEG-C004937,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O,train,10,0,1,395284
neg,NEG-C004940,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21,train,13,0,1,372029
neg,NEG-C004941,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,train,13,0,1,546426
neg,NEG-C004942,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,train,13,0,1,368798
neg,NEG-C004943,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O,train,16,0,1,357750
neg,NEG-C004946,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,train,6,0,1,526986
neg,NEG-C004948,CCOC(=O)[C@H]1[C@H]2CCC(=O)[C@H]2C[C@@H](CC)[C@@H]1C(=O)O,train,5,0,1,111936
neg,NEG-C004950,CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCCN3CCCCCC3)C2)c1C,train,5,0,1,397031
neg,NEG-C004951,CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCc3c(C)nn(CC)c3C)C2)c1C,train,8,0,1,396553
neg,NEG-C004952,CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(Cl)cc1,train,6,0,1,377971
neg,NEG-C004953,CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(C)=O,train,8,0,1,39152
neg,NEG-C004954,CCOC(=O)c1[nH]c2ccc(Cl)cc2c1C=O,train,8,0,1,21676
neg,NEG-C004955,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(c2ccccn2)CC1,train,8,0,1,340057
neg,NEG-C004956,CCOC(=O)c1[nH]nc(NC(=O)C(C)C2CC2)c1C,train,8,0,1,50107
neg,NEG-C004957,CCOC(=O)c1c(-c2ccc(OC)cc2)csc1/N=C/N(C)C,train,4,0,1,180183
neg,NEG-C004958,CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1,train,8,0,1,524612
neg,NEG-C004959,CCOC(=O)c1c(/C(C#N)=C\N)c2ccc(Cl)c(Cl)c2n1C,train,5,0,1,85010
neg,NEG-C004960,CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C,train,5,0,1,210154
neg,NEG-C004961,CCOC(=O)c1c(C)[nH]c(=O)c(Sc2ccccc2)c1O,train,10,0,1,91630
neg,NEG-C004962,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C,train,5,0,1,545370
neg,NEG-C004963,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,train,4,0,1,553229
neg,NEG-C004964,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)NCc3ccc4c(c3)OCO4)CC2)c1C,train,4,0,1,388513
neg,NEG-C004965,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)N3CCN(C4CCCCC4)CC3)CC2)c1C,train,5,0,1,396854
neg,NEG-C004966,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCC3CCCO3)CC2)c1C,train,8,0,1,346492
neg,NEG-C004967,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,train,7,0,1,549624
neg,NEG-C004972,CCOC(=O)c1c(C)c(=O)oc2c1c(=O)[nH]n2-c1ccccc1,train,5,0,1,121278
neg,NEG-C004975,CCOC(=O)c1c(N)[nH]c2cc(-c3c(C)noc3C)c(OC)cc12,train,16,0,2,176319
neg,NEG-C004976,CCOC(=O)c1c(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)sc(C)c1C,train,8,0,1,284093
neg,NEG-C004977,CCOC(=O)c1c(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)sc2c1CCCC2,train,5,0,1,366694
neg,NEG-C004978,CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc2c1CCC(C)C2,train,5,0,1,258227
neg,NEG-C004980,CCOC(=O)c1c(NC(=O)c2c(C)cnn2C)sc2ccccc12,train,4,0,1,167949
neg,NEG-C004981,CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(N)=O)c1C,train,8,0,1,61786
neg,NEG-C004982,CCOC(=O)c1c(NC(=S)N2CCOCC2)sc2c1C(C)CCC2,train,5,0,1,192831
neg,NEG-C004983,CCOC(=O)c1c(NC(=S)NC(=O)c2ccccc2)sc2c1CC(C(C)C)OC2,train,5,0,1,317922
neg,NEG-C004984,CCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CC(C)(CC)OC2,train,8,0,1,321736
neg,NEG-C004988,CCOC(=O)c1c(Nc2ccccc2Cl)oc(/C=C2\C=Nc3ncccc32)c1O,train,5,0,1,303280
neg,NEG-C004990,CCOC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC(=O)OC(C)(C)C,train,8,0,1,292864
neg,NEG-C004991,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,train,16,0,2,448358
neg,NEG-C004992,CCOC(=O)c1c(SC)[nH]n2c(=O)c3c(nc12)CCCC3,train,13,0,2,69145
neg,NEG-C004993,CCOC(=O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2,train,4,0,1,239028
neg,NEG-C004994,CCOC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O,train,8,0,1,34635
neg,NEG-C004995,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,train,5,0,1,505097
neg,NEG-C004996,CCOC(=O)c1c[nH]c2cc(Br)ccc12,train,8,0,1,10121
neg,NEG-C004997,CCOC(=O)c1cc(-c2cc(Cl)ccc2C(=O)O)n(C)c1C,train,12,0,2,125958
neg,NEG-C004998,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1,train,5,0,1,485776
neg,NEG-C005000,CCOC(=O)c1cc(CC)sc1NC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1,train,5,0,1,318003
neg,NEG-C005002,CCOC(=O)c1cc(NC(=O)Nc2cccc(OC)c2)c(C)nc1C,train,8,0,1,221615
neg,NEG-C005004,CCOC(=O)c1cc(O)cc(O)c1,train,5,0,1,439823
neg,NEG-C005005,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc(C(F)(F)F)c2)cn1C,train,5,0,1,539157
neg,NEG-C005006,CCOC(=O)c1cc2c(Br)cc(Br)cc2[nH]1,train,5,0,1,20333
neg,NEG-C005007,CCOC(=O)c1cc2cc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)ccc2s1,train,8,0,1,332375
neg,NEG-C005008,CCOC(=O)c1cc2ccc(C(=O)O)cc2s1,train,8,0,1,22074
neg,NEG-C005009,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,train,8,0,1,522379
neg,NEG-C005012,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,train,4,0,1,550339
neg,NEG-C005015,CCOC(=O)c1ccc(NC(=O)C2CCC(C(=O)O)C2)cc1,train,8,0,1,140974
neg,NEG-C005016,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,train,6,0,1,476943
neg,NEG-C005017,CCOC(=O)c1ccc(NC(=O)CCc2ccc(CC)o2)cc1,train,8,0,1,222922
neg,NEG-C005018,CCOC(=O)c1ccc(NC(=O)CSc2c(C)cnc3c2c(=O)n(C)c(=O)n3C)cc1,train,5,0,1,314067
neg,NEG-C005019,CCOC(=O)c1ccc(NC(=O)CSc2cc(N3CCC(C(=O)NC4CC4)CC3)ncn2)cc1,train,8,0,1,369729
neg,NEG-C005020,CCOC(=O)c1ccc(NC(=O)Cc2ccc3ccccc3c2)cc1,train,8,0,1,307647
neg,NEG-C005021,CCOC(=O)c1ccc(NC(=O)N2CCC(c3cnn(C)c3)C2)cc1,train,8,0,1,225697
neg,NEG-C005022,CCOC(=O)c1ccc(NC(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)cc1,train,4,0,1,250393
neg,NEG-C005024,CCOC(=O)c1ccc(NC(=O)c2cc3sc(Cl)cc3n2CC)cc1,train,2,0,1,205729
neg,NEG-C005025,CCOC(=O)c1ccc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc1,train,8,0,1,332958
neg,NEG-C005026,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,train,4,0,1,459537
neg,NEG-C005027,CCOC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1,train,5,0,1,319940
neg,NEG-C005028,CCOC(=O)c1ccc(NC(=S)NCCN2CCOCC2)cc1,train,8,0,1,150884
neg,NEG-C005029,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,train,8,0,1,523035
neg,NEG-C005031,CCOC(=O)c1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1,train,8,0,1,124467
neg,NEG-C005035,CCOC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1,train,8,0,1,215652
neg,NEG-C005036,CCOC(=O)c1cccc(NC(=O)CNC(=O)C2CCCCC2)c1,train,8,0,1,231267
neg,NEG-C005037,CCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)c1,train,5,0,1,265674
neg,NEG-C005038,CCOC(=O)c1cccc(NC(=O)Cn2c(=O)c(CCC(=O)NC)nc3ccccc32)c1,train,8,0,1,353944
neg,NEG-C005039,CCOC(=O)c1cccc(NC(=O)c2cc(C)nn2-c2ccccc2)c1,train,8,0,1,280257
neg,NEG-C005042,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1,train,8,0,1,482865
neg,NEG-C005043,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1,train,8,0,1,487274
neg,NEG-C005045,CCOC(=O)c1ccccc1NC(=O)CC1NCCNC1=O,train,8,0,1,103308
neg,NEG-C005046,CCOC(=O)c1ccccc1NC(=O)CSc1nnc2c3cc(-c4ccc(C)cc4)nn3ccn12,train,5,0,1,374721
neg,NEG-C005048,CCOC(=O)c1ccccc1NC(=O)NCC(c1cccnc1)c1cn(C)c2ccccc12,train,5,0,1,385435
neg,NEG-C005049,CCOC(=O)c1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,train,4,0,1,313351
neg,NEG-C005050,CCOC(=O)c1cn2cc(-c3ccc(F)cc3)[nH]c(=O)c2n1,train,13,0,1,83736
neg,NEG-C005051,CCOC(=O)c1cn[nH]c1S(=O)(=O)NCCN(C)CC,train,5,0,1,19143
neg,NEG-C005052,CCOC(=O)c1cnc(SC)nc1SCC(=O)Nc1onc(C)c1C,train,5,0,1,101090
neg,NEG-C005053,CCOC(=O)c1cnc2cc(-c3ccccc3Cl)[nH]n2c1=O,train,5,0,1,83237
neg,NEG-C005054,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12,train,5,0,1,541338
neg,NEG-C005055,CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1ccccc1C(=O)O,train,8,0,1,274509
neg,NEG-C005056,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,train,8,0,1,471989
neg,NEG-C005057,CCOC(=O)c1cnn(-c2cc(Nc3ccccc3)ncn2)c1C,train,4,0,1,168853
neg,NEG-C005058,CCOC(=O)c1cnn(-c2cc(Oc3ccc(NC(C)=O)cc3)nc(SC)n2)c1C(F)(F)F,train,5,0,1,277541
neg,NEG-C005059,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1,train,3,0,1,361641
neg,NEG-C005060,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,train,8,0,1,522371
neg,NEG-C005061,CCOC(=O)c1cnn2ccc(NC(=O)C3CC=CCC3)cc12,train,14,0,2,175515
neg,NEG-C005062,CCOC(=O)c1cnn2ccc(NC(=O)c3c(F)cccc3F)cc12,train,8,0,1,157649
neg,NEG-C005064,CCOC(=O)c1cnn2ccc(NC(=O)c3ccccc3Cl)cc12,train,8,0,1,158805
neg,NEG-C005065,CCOC(=O)c1csc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)n1,train,8,0,1,131508
neg,NEG-C005066,CCOC(=O)c1csc(Nc2ccc(Cl)cc2)n1,train,5,0,1,22313
neg,NEG-C005067,CCOC(=O)c1nc(NC(C)c2ccccc2)c2ccccc2n1,train,8,0,1,249184
neg,NEG-C005068,CCOC(=O)c1nc(NCCCN2CCN(c3cc(C)ccc3C)CC2)c2ccccc2n1,train,4,0,1,388555
neg,NEG-C005070,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,train,8,0,1,533098
neg,NEG-C005071,CCOC(=O)c1nc(Nc2ccc(F)c(Cl)c2)c2ccccc2n1,train,7,0,1,157250
neg,NEG-C005072,CCOC(=O)c1ncn2nc(NCC3CCCO3)sc12,train,7,0,1,29779
neg,NEG-C005073,CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(N)c1C#N,train,8,0,1,35798
neg,NEG-C005074,CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCC(=O)NCc1ccccc1,train,5,0,1,331002
neg,NEG-C005075,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NCCc1c[nH]c2ccccc12,train,8,0,1,351203
neg,NEG-C005076,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc(C(C)C)cc1,train,4,0,1,366537
neg,NEG-C005078,CCOC(=O)c1nn(-c2ccccc2F)c2nc(Nc3ccccc3)cc(=O)n12,train,5,0,1,275377
neg,NEG-C005079,CCOC(=O)c1nnn2c1nc(Sc1nc3ccccc3[nH]1)c1ccccc12,train,5,0,1,239639
neg,NEG-C005082,CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)c(F)c3)C2c2cccnc2)nc1C,train,10,0,2,362241
neg,NEG-C005083,CCOC(=O)c1sc(NC(=O)C2CCCCC2C(=O)O)nc1C,train,8,0,1,106267
neg,NEG-C005084,CCOC(=O)c1sc(NC(=O)CCCC(=O)O)nc1C,train,8,0,1,29650
neg,NEG-C005085,CCOC(=O)c1sc(NC(=O)CCc2ccccc2)nc1C,train,5,0,1,134950
neg,NEG-C005088,CCOC(=O)c1sc(NC(=O)Cc2ccc(C)c(C)c2)cc1C,train,8,0,1,222762
neg,NEG-C005089,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C,train,8,0,1,506055
neg,NEG-C005090,CCOC(=O)c1sc(NC(=O)Nc2cccc(Cl)c2)nc1C,train,5,0,1,60458
neg,NEG-C005091,CCOC(=O)c1sc(NC(=O)[C@H](C(C)C)n2c(=O)[nH]c3ccccc3c2=O)nc1C,train,5,0,1,287937
neg,NEG-C005094,CCOC(=O)c1sc(NC(=O)c2ccco2)c(C#N)c1C,train,8,0,1,509081
neg,NEG-C005095,CCOC(=O)c1sc(NC(=O)c2ccco2)c(SC#N)c1C,train,8,0,1,58128
neg,NEG-C005096,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,train,5,0,1,512502
neg,NEG-C005098,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C,train,5,0,1,466550
neg,NEG-C005099,CCOC(=O)c1sc2nc(SC)nc(Nc3ccc(F)cc3)c2c1N,train,8,0,1,123724
neg,NEG-C005100,CCOC(=O)c1sc2nccc3c2c1N=CN3c1ccccc1,train,5,0,1,158004
neg,NEG-C005101,CCOC(=O)c1sc2ncnc(Nc3ccc(Cl)cc3)c2c1C,train,8,0,1,119977
neg,NEG-C005103,CCOC(CC)C(=O)N1CCC2(CC1)CC2C(=O)O,train,5,0,1,78917
neg,NEG-C005106,CCOC1CC(NC(=O)c2cccc(NC(=O)c3cccnc3)c2)C12CCCO2,train,6,0,1,339614
neg,NEG-C005107,CCOC1CC1C(=O)Nc1ccc(CCC(=O)O)cc1,train,5,0,1,104759
neg,NEG-C005109,CCOC1CCCN(c2ncc(C(=O)O)cc2Cl)C1,train,8,0,1,46517
neg,NEG-C005110,CCOCC(=O)Nc1cc(C)nn1-c1nc(=O)c2c([nH]1)CCC2,train,5,0,1,104021
neg,NEG-C005111,CCOCC1CCCN(C(=O)Nc2cnc(C(C)(C)C)nc2)C1,train,8,0,1,197142
neg,NEG-C005112,CCOCC1CCCN(S(=O)(=O)c2csnc2C(=O)O)C1,train,2,0,1,31505
neg,NEG-C005113,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,train,8,0,1,525868
neg,NEG-C005114,CCOCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(C)CC1,train,8,0,1,372329
neg,NEG-C005115,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,train,8,0,1,504693
neg,NEG-C005117,CCOCCCNS(=O)(=O)c1cc(-c2ccno2)cs1,train,8,0,1,29596
neg,NEG-C005118,CCOCCNS(=O)(=O)c1cccc(N(C)CC(=O)NC)n1,train,8,0,1,53151
neg,NEG-C005119,CCOCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,train,16,0,1,178189
neg,NEG-C005120,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,train,8,0,1,531599
neg,NEG-C005121,CCOCCOc1ccccc1NC(=O)Nc1ccccc1,train,8,0,1,179845
neg,NEG-C005122,CCOCCSc1nnc(CNC(=O)c2ccc(F)cc2)o1,train,13,0,1,66072
neg,NEG-C005123,CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21,train,13,0,1,400550
neg,NEG-C005124,CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O,train,8,0,1,362849
neg,NEG-C005125,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,train,8,0,1,552082
neg,NEG-C005126,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,train,8,0,1,451689
neg,NEG-C005127,CCOCc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1,train,8,0,1,103460
neg,NEG-C005129,CCOCc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1,train,4,0,1,12565
neg,NEG-C005130,CCOP(=O)(Cc1ccc(C(=O)Nc2ccc(Br)cc2C#N)cc1)OCC,train,5,0,1,251199
neg,NEG-C005131,CCOP(=O)(O)OCC,train,5,0,1,424615
neg,NEG-C005132,CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC,train,7,0,1,373199
neg,NEG-C005135,CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C,train,5,0,1,371757
neg,NEG-C005137,CCO[C@H]1CN(C2CCC(O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1,train,9,0,1,403169
neg,NEG-C005138,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12,train,10,0,2,450891
neg,NEG-C005139,CCOc1c(C(=O)OC)sc2ccc(NC(=O)c3[nH]nc4c3CCc3ccccc3-4)cc12,train,5,0,1,363101
neg,NEG-C005140,CCOc1c(Cl)cc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1Cl,train,4,0,1,257941
neg,NEG-C005141,CCOc1c(Cl)cc(C(=O)Nc2nnc(C(C)C)s2)cc1Cl,train,8,0,1,62815
neg,NEG-C005142,CCOc1c(Cl)cc(CNc2ccc3nc(C)nn3n2)cc1OC,train,5,0,1,133539
neg,NEG-C005143,CCOc1c(Cl)cc(Cl)cc1CNc1nnnn1C,train,8,0,1,13969
neg,NEG-C005144,CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)NS(=O)(=O)c3ccccc3)cc1)C2,train,8,0,1,405524
neg,NEG-C005145,CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC)cc1C)C2=O,train,5,0,1,410476
neg,NEG-C005146,CCOc1cc(-c2ccc(O)cc2)cc(=O)c2c(C)oc(C)c12,train,4,0,1,247694
neg,NEG-C005147,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1,train,1,0,1,545858
neg,NEG-C005150,CCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OCc1ccccc1,train,4,0,1,351027
neg,NEG-C005152,CCOc1cc(C(=O)N(C)CC2CCCCO2)ccc1OCC(=O)O,train,8,0,1,234376
neg,NEG-C005153,CCOc1cc(C(=O)NC2CC2)cc(Cl)c1O,train,8,0,1,26331
neg,NEG-C005155,CCOc1cc(C(=O)Nc2ccc3c(c2)N(C)S(=O)(=O)N3C)cc(OCC)c1OCC,train,8,0,1,323304
neg,NEG-C005156,CCOc1cc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc(OCC)c1OCC,train,5,0,1,357732
neg,NEG-C005158,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O,train,11,0,2,507711
neg,NEG-C005159,CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,train,13,0,2,337752
neg,NEG-C005160,CCOc1cc(C)c(S(=O)(=O)NCc2ccncc2)cc1C(C)C,train,4,0,1,230956
neg,NEG-C005162,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,train,8,0,1,492189
neg,NEG-C005165,CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)cc(Cl)c1O,train,5,0,1,484108
neg,NEG-C005168,CCOc1cc(CNC(=O)NCc2ccnc(OCC)c2)ccn1,train,2,0,1,188561
neg,NEG-C005169,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,train,8,0,1,507927
neg,NEG-C005170,CCOc1cc(CNc2ncn[nH]2)ccc1OCC(=O)NC(C)(C)C,train,8,0,1,195054
neg,NEG-C005172,CCOc1cc(NC(=O)N2CCC(NC(=O)C3CC3)CC2)ccc1OC,train,5,0,1,270226
neg,NEG-C005173,CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CC1CCS(=O)(=O)C1,train,5,0,1,357782
neg,NEG-C005175,CCOc1cc(NC[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2)ncn1,train,5,0,1,235542
neg,NEG-C005176,CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1,train,5,0,1,542524
neg,NEG-C005177,CCOc1cc(OCC)cc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1,train,5,0,1,399034
neg,NEG-C005178,CCOc1cc(S(=O)(=O)NC2CCCC2)ccc1Cl,train,5,0,1,48420
neg,NEG-C005180,CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,train,8,0,1,337713
neg,NEG-C005188,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3cc(C)ccc3OC)n2)cc1,train,5,0,1,356229
neg,NEG-C005189,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,train,5,0,1,489580
neg,NEG-C005190,CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccccc3C(F)(F)F)n2)cc1,train,5,0,1,308031
neg,NEG-C005191,CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1,train,16,0,1,417866
neg,NEG-C005192,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,train,8,0,1,537585
neg,NEG-C005193,CCOc1ccc(-c2cccc(NC(=O)c3cccs3)c2)nn1,train,9,0,1,162213
neg,NEG-C005195,CCOc1ccc(-c2csc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)n2)cc1,train,5,0,1,242964
neg,NEG-C005196,CCOc1ccc(-c2n[nH]c(C)c2Oc2cccc(OC)c2)c(O)c1,train,16,0,2,252960
neg,NEG-C005197,CCOc1ccc(-c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1,train,5,0,1,276801
neg,NEG-C005198,CCOc1ccc(-c2nc(NC(=O)C3CC3)sc2C)cc1,train,4,0,1,134663
neg,NEG-C005199,CCOc1ccc(-c2noc(-c3c(O)c4cnn(-c5ccc(C)cc5)c4[nH]c3=O)n2)cc1,train,4,0,1,348758
neg,NEG-C005200,CCOc1ccc(-c2oncc2-c2ccc(OC)cc2)c(O)c1,train,5,0,1,208278
neg,NEG-C005201,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1,train,8,0,1,498487
neg,NEG-C005203,CCOc1ccc(Br)cc1S(=O)(=O)NCCn1nc(-c2ccccc2)ccc1=O,train,5,0,1,281150
neg,NEG-C005206,CCOc1ccc(C(=O)NCC(O)(c2ccco2)C2CC2)cc1,train,5,0,1,222878
neg,NEG-C005208,CCOc1ccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,train,6,0,1,375461
neg,NEG-C005209,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1,train,5,0,1,467602
neg,NEG-C005210,CCOc1ccc(C(=O)NCc2cncc(-c3cccs3)c2)cn1,train,8,0,1,207166
neg,NEG-C005211,CCOc1ccc(C(=O)NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,train,5,0,1,210834
neg,NEG-C005214,CCOc1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1,train,6,0,1,340828
neg,NEG-C005216,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC,train,8,0,1,529179
neg,NEG-C005218,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,train,8,0,1,473371
neg,NEG-C005220,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccncc1,train,7,0,1,186971
neg,NEG-C005222,CCOc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,357666
neg,NEG-C005223,CCOc1ccc(C(CNC(=O)CC(C)C)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,370163
neg,NEG-C005224,CCOc1ccc(C(CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,364235
neg,NEG-C005225,CCOc1ccc(C(CNC(=O)c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,392305
neg,NEG-C005226,CCOc1ccc(C(CNC(=O)c2cccc(OC)c2)c2c[nH]c3ccccc23)cc1OC,train,7,0,1,392271
neg,NEG-C005228,CCOc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,392297
neg,NEG-C005229,CCOc1ccc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,365448
neg,NEG-C005230,CCOc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,365395
neg,NEG-C005231,CCOc1ccc(C(Cc2ccccc2)NC(=O)c2ccncc2)cc1,train,8,0,1,333987
neg,NEG-C005232,CCOc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1,train,6,0,1,377237
neg,NEG-C005233,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1,train,8,0,1,494196
neg,NEG-C005234,CCOc1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc1,train,8,0,1,393036
neg,NEG-C005235,CCOc1ccc(C2C3=C(CCCC3=O)Nc3ncnn32)cc1,train,8,0,1,172072
neg,NEG-C005239,CCOc1ccc(CC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2cccs2)cc1,train,5,0,1,292661
neg,NEG-C005241,CCOc1ccc(CC(=O)Nc2cc(-c3cccnc3)no2)cc1,train,8,0,1,207353
neg,NEG-C005242,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,train,3,0,1,545807
neg,NEG-C005243,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,train,5,0,1,479871
neg,NEG-C005244,CCOc1ccc(CC(=O)Nc2ccc3c(c2)CC(=O)N3C)cc1,train,5,0,1,252678
neg,NEG-C005247,CCOc1ccc(CC(=O)Nc2nccs2)cc1OCC,train,5,0,1,99292
neg,NEG-C005248,CCOc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1,train,5,0,1,152098
neg,NEG-C005249,CCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)n2C)cc1OCC,train,4,0,1,360611
neg,NEG-C005250,CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)cc1,train,4,0,1,339827
neg,NEG-C005251,CCOc1ccc(CNC(=O)CCc2cccc3[nH]ccc23)cc1,train,8,0,1,286880
neg,NEG-C005252,CCOc1ccc(CNC(=O)Cn2cnc3onc(C)c3c2=O)cc1,train,8,0,1,172738
neg,NEG-C005253,CCOc1ccc(CNC(=O)N2CCCC(C(=O)NC)C2)cc1F,train,16,0,1,192266
neg,NEG-C005254,CCOc1ccc(CNCc2ccc(C(=O)O)cc2)cc1Cl,train,4,0,1,170436
neg,NEG-C005255,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,train,8,0,1,518292
neg,NEG-C005256,CCOc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1,train,12,0,1,221982
neg,NEG-C005257,CCOc1ccc(CNc2nc(=O)cc(C)[nH]2)cc1OCC,train,8,0,1,145467
neg,NEG-C005259,CCOc1ccc(Cc2cc([C@]3(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1,train,5,0,1,319534
neg,NEG-C005260,CCOc1ccc(Cc2n[nH]c(NC3CCCC3)nc2=O)cc1,train,5,0,1,187942
neg,NEG-C005262,CCOc1ccc(N2CC(CNC(=O)Nc3ccc(C(F)(F)F)cc3)CC2=O)cc1,train,5,0,1,312585
neg,NEG-C005263,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,train,8,0,1,538787
neg,NEG-C005264,CCOc1ccc(N2CC(NC(=O)NCCn3ccc4ccccc43)CC2=O)cc1,train,8,0,1,356135
neg,NEG-C005265,CCOc1ccc(N2CC(c3nc4ccc(C)cc4[nH]3)CC2=O)cc1,train,13,0,2,284882
neg,NEG-C005266,CCOc1ccc(NC(=O)C(C)Sc2nnnn2C)cc1,train,8,0,1,47467
neg,NEG-C005267,CCOc1ccc(NC(=O)C(CC(C)C)NC(=O)c2nc(SCC)ncc2Cl)cc1,train,6,0,1,322676
neg,NEG-C005268,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)c2ccc(C)cc2)cc1,train,5,0,1,392721
neg,NEG-C005269,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(OC)cc2)cc1,train,8,0,1,377193
neg,NEG-C005270,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,train,8,0,1,351919
neg,NEG-C005272,CCOc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1OCC,train,4,0,1,315848
neg,NEG-C005273,CCOc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccc(Cl)c(Cl)c3)S2)cc1,train,5,0,1,242529
neg,NEG-C005274,CCOc1ccc(NC(=O)C2CC(=O)NC(N3CCCCC3)=N2)cc1,train,8,0,1,231785
neg,NEG-C005276,CCOc1ccc(NC(=O)CC(C)O)cc1,train,5,0,1,30937
neg,NEG-C005277,CCOc1ccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)Nc2cccc(Cl)c2)cc1,train,5,0,1,379379
neg,NEG-C005278,CCOc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1,train,5,0,1,213719
neg,NEG-C005279,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1,train,8,0,1,457340
neg,NEG-C005280,CCOc1ccc(NC(=O)CSc2ccc(S(=O)(=O)c3ccccc3)nn2)cc1,train,8,0,1,280416
neg,NEG-C005281,CCOc1ccc(NC(=O)CSc2nc(=O)c3c([nH]2)CCC3)cc1,train,5,0,1,176074
neg,NEG-C005282,CCOc1ccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2C)cc1,train,5,0,1,318497
neg,NEG-C005284,CCOc1ccc(NC(=O)Cc2nnc(-c3ccncc3)o2)cc1,train,8,0,1,165149
neg,NEG-C005285,CCOc1ccc(NC(=O)Cc2nnc3ccc(C(=O)Nc4ccccc4)cn23)cc1,train,8,0,1,350138
neg,NEG-C005286,CCOc1ccc(NC(=O)Cn2c(C)nc3onc(C)c3c2=O)cc1,train,5,0,1,172723
neg,NEG-C005287,CCOc1ccc(NC(=O)Cn2c(N3CCOCC3)nc3cc(C)n(C)c3c2=O)cc1,train,4,0,1,342557
neg,NEG-C005289,CCOc1ccc(NC(=O)N2CCN(c3cccnc3)C(=O)C2)cc1,train,8,0,1,219106
neg,NEG-C005290,CCOc1ccc(NC(=O)NCC(C)(C)c2ccsc2)cc1,train,5,0,1,186527
neg,NEG-C005291,CCOc1ccc(NC(=O)NCC(C)(O)c2ccccc2)cc1,train,8,0,1,224449
neg,NEG-C005293,CCOc1ccc(NC(=O)NCC2(O)Cc3ccccc3C2)cc1,train,5,0,1,259086
neg,NEG-C005294,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,train,4,0,1,533531
neg,NEG-C005295,CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,train,8,0,1,244212
neg,NEG-C005296,CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)cc1,train,8,0,1,373969
neg,NEG-C005297,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,train,8,0,1,514261
neg,NEG-C005298,CCOc1ccc(NC(=S)NNC(=S)NC2C=CCCC2)cc1,train,5,0,1,149699
neg,NEG-C005299,CCOc1ccc(NC(C)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,289974
neg,NEG-C005300,CCOc1ccc(NS(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N(C)C)oc2C)cc1,train,8,0,1,260553
neg,NEG-C005301,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)n[nH]2)cc1,train,8,0,1,369755
neg,NEG-C005302,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1,train,4,0,1,493704
neg,NEG-C005303,CCOc1ccc(Nc2ncccc2C(=O)NCC(C)O)cc1,train,8,0,1,183171
neg,NEG-C005304,CCOc1ccc(Nc2ncnc3sc(C)cc23)cc1,train,3,0,1,91014
neg,NEG-C005305,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1,train,5,0,1,484421
neg,NEG-C005306,CCOc1ccc(OCC)c(S(=O)(=O)NC2CCCCCC2)c1,train,4,0,1,196967
neg,NEG-C005307,CCOc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2N2CCN(c3ccccn3)CC2)cc1,train,5,0,1,323258
neg,NEG-C005309,CCOc1ccc(S(=O)(=O)NC(=O)CC(C)(C)C)cc1,train,8,0,1,77616
neg,NEG-C005310,CCOc1ccc(S(=O)(=O)NC(C(=O)O)c2cnn(C)c2)cc1,train,8,0,1,69487
neg,NEG-C005312,CCOc1ccc(S(=O)(=O)NCC(=O)O)cn1,train,8,0,1,441382
neg,NEG-C005315,CCOc1ccc(S(=O)(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1C,train,8,0,1,216632
neg,NEG-C005318,CCOc1ccc(S(=O)(=O)NCC(c2ccsc2)n2nc(C)cc2C)cc1F,train,8,0,1,258436
neg,NEG-C005319,CCOc1ccc(S(=O)(=O)NCC2(O)CCOCC2)cc1F,train,6,0,1,75234
neg,NEG-C005320,CCOc1ccc(S(=O)(=O)NCCCn2ccnc2)c(C)c1C,train,7,0,1,150877
neg,NEG-C005321,CCOc1ccc(S(=O)(=O)NCCSCc2ccco2)cc1,train,5,0,1,459400
neg,NEG-C005322,CCOc1ccc(S(=O)(=O)NCc2ccsc2)cc1F,train,8,0,1,41896
neg,NEG-C005323,CCOc1ccc(S(=O)(=O)Nc2cc(F)cc(N3CCOCC3)c2)cc1C(=O)O,train,8,0,1,255376
neg,NEG-C005326,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,train,5,0,1,488185
neg,NEG-C005329,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,train,8,0,1,469924
neg,NEG-C005330,CCOc1ccc(S(=O)(=O)Nc2cnoc2)cc1C(=O)O,train,5,0,1,24572
neg,NEG-C005331,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,train,8,0,1,456564
neg,NEG-C005333,CCOc1ccc(Sc2c(NC(C)=O)c3ccccc3n2C(C)=O)cc1,train,4,0,1,282523
neg,NEG-C005334,CCOc1ccc([C@@H]2C[C@H]2NC(=O)N2CC(=O)N(C)C(C)C2)cc1,train,1,0,1,233189
neg,NEG-C005335,CCOc1ccc2c(c1)C(NC(C)=O)C(=O)N2Cc1cccc(Cl)c1,train,5,0,1,248265
neg,NEG-C005336,CCOc1ccc2c(c1)CC(C(=O)O)CO2,train,5,0,1,27175
neg,NEG-C005338,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1,train,5,0,1,466506
neg,NEG-C005340,CCOc1ccc2ccccc2c1C(=O)Nc1cc(C)nn1-c1nc(=O)cc(CC)[nH]1,train,8,0,1,352752
neg,NEG-C005341,CCOc1ccc2ccccc2c1C(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C,train,8,0,1,308262
neg,NEG-C005343,CCOc1ccc2ccccc2c1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1,train,4,0,1,353573
neg,NEG-C005345,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1,train,5,0,1,534006
neg,NEG-C005346,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,train,6,0,1,534016
neg,NEG-C005348,CCOc1ccc2nc(NC(=O)c3ncnc(C)c3C)sc2c1,train,5,0,1,128049
neg,NEG-C005349,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,train,5,0,1,439569
neg,NEG-C005351,CCOc1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1,train,4,0,1,162592
neg,NEG-C005353,CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,train,5,0,1,90385
neg,NEG-C005355,CCOc1cccc(-c2cc(C(=O)N/N=C/c3cccnc3)[nH]n2)c1,train,8,0,1,207900
neg,NEG-C005356,CCOc1cccc(-c2nc3c(c(=O)[nH]2)Cc2cccc(C)c2O3)c1O,train,5,0,1,278021
neg,NEG-C005358,CCOc1cccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1,train,7,0,1,385045
neg,NEG-C005359,CCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)c1,train,6,0,1,292741
neg,NEG-C005361,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,train,8,0,1,474957
neg,NEG-C005363,CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12,train,10,0,1,315429
neg,NEG-C005364,CCOc1cccc(NC(=O)C2CC(=O)N=C(N/N=C(\C)c3ccc(Cl)cc3)S2)c1,train,5,0,1,310314
neg,NEG-C005365,CCOc1cccc(NC(=O)NC2(C)CCC(F)(F)CC2)n1,train,5,0,1,107812
neg,NEG-C005366,CCOc1cccc(NC(=O)NC2CCN(c3ccccn3)C2)c1,train,5,0,1,225202
neg,NEG-C005367,CCOc1cccc(NC(=O)c2cc3cnn(CC)c3nc2C)c1,train,5,0,1,218475
neg,NEG-C005369,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1,train,5,0,1,539594
neg,NEG-C005370,CCOc1cccc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)c1,train,4,0,1,513287
neg,NEG-C005371,CCOc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2F)c1,train,8,0,1,87833
neg,NEG-C005372,CCOc1cccc2[nH]c(C(=O)O)cc12,train,8,0,1,11995
neg,NEG-C005375,CCOc1cccc2sc(N3CCN(c4nc(C(F)F)cc(=O)[nH]4)CC3)nc12,train,5,0,1,212849
neg,NEG-C005376,CCOc1cccc2sc(NCCCn3ccnc3)nc12,train,8,0,1,101195
neg,NEG-C005377,CCOc1ccccc1-c1cc(=O)c2ccc(NC(=O)c3ccncc3)cc2o1,train,8,0,1,348194
neg,NEG-C005378,CCOc1ccccc1-c1noc(Cn2cnc3c(cnn3-c3ccc(CC)cc3)c2=O)n1,train,2,0,1,364137
neg,NEG-C005381,CCOc1ccccc1/C=N/NC(=O)c1ccc(Cl)s1,train,5,0,1,58824
neg,NEG-C005382,CCOc1ccccc1/C=N/NC(=O)c1sc(N)nc1C,train,5,0,1,67065
neg,NEG-C005383,CCOc1ccccc1C(=O)N1CCC(c2nc(C3CC3)n[nH]2)CC1,train,8,0,1,265279
neg,NEG-C005384,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,train,5,0,1,545727
neg,NEG-C005385,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,train,5,0,1,549314
neg,NEG-C005387,CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cnn(CCOC)c1,train,5,0,1,297009
neg,NEG-C005388,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1,train,5,0,1,479828
neg,NEG-C005391,CCOc1ccccc1C(=O)Nc1ccc(-c2ccn[nH]2)cc1,train,5,0,1,206880
neg,NEG-C005392,CCOc1ccccc1C(=O)Nc1ccc(-n2c(C)nc3ncccc3c2=O)cc1,train,4,0,1,349367
neg,NEG-C005393,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1,train,5,0,1,331577
neg,NEG-C005394,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21,train,8,0,1,491889
neg,NEG-C005395,CCOc1ccccc1CCNC(=O)/C=C/c1c[nH]c2c(OC)cccc12,train,5,0,1,337572
neg,NEG-C005396,CCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1,train,4,0,1,368166
neg,NEG-C005397,CCOc1ccccc1CNC(=O)Cn1c(CC)nc2onc(C)c2c1=O,train,5,0,1,260426
neg,NEG-C005398,CCOc1ccccc1CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1,train,8,0,1,147537
neg,NEG-C005399,CCOc1ccccc1NC(=O)C1CC(=O)n2c(nc3ccccc32)N1,train,10,0,1,247263
neg,NEG-C005400,CCOc1ccccc1NC(=O)CCc1cccc2[nH]ccc12,train,8,0,1,252271
neg,NEG-C005403,CCOc1ccccc1NC(=O)N1CCC(n2cc(COC)nn2)C1,train,1,0,1,191443
neg,NEG-C005406,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,train,5,0,1,460226
neg,NEG-C005407,CCOc1ccccc1NC(=O)NCC1CC(=O)N(c2ccc(Cl)cc2)C1,train,5,0,1,286117
neg,NEG-C005408,CCOc1ccccc1NC(=O)NCCC(CCO)c1cccs1,train,5,0,1,230938
neg,NEG-C005409,CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2C(C)C)cc1,train,5,0,1,386236
neg,NEG-C005413,CCOc1ccccc1NC(=O)c1cn(CC(=O)O)nn1,train,8,0,1,42435
neg,NEG-C005414,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,train,16,0,2,529292
neg,NEG-C005415,CCOc1ccccc1S(=O)(=O)NCCn1ccn2nccc12,train,5,0,1,100923
neg,NEG-C005416,CCOc1ccccc1S(=O)(=O)Nc1cccc(-c2cnc3n2CCC3)c1,train,5,0,1,285018
neg,NEG-C005417,CCOc1ccccc1S(=O)(=O)Nc1cnc2ccnn2c1,train,8,0,1,62093
neg,NEG-C005419,CCOc1ccnc2sc(C(=O)O)cc12,train,5,0,1,9880
neg,NEG-C005420,CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1,train,4,0,1,405258
neg,NEG-C005421,CCOc1cn(C)c(C(=O)NCCc2ccc(F)cc2)cc1=O,train,8,0,1,174754
neg,NEG-C005423,CCOc1cn(C)c(C(=O)Nc2ccccc2CC)cc1=O,train,8,0,1,179898
neg,NEG-C005424,CCOc1cn2c(cc1=O)C(=O)N(CCNC(=O)c1ccccc1C)CC2,train,5,0,1,289938
neg,NEG-C005425,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,train,5,0,1,468867
neg,NEG-C005426,CCOc1coc(C(=O)NCc2ccccc2Cl)cc1=O,train,5,0,1,87224
neg,NEG-C005427,CCOc1coc(C(=O)Nc2ccc(Cl)c(Cl)c2)cc1=O,train,8,0,1,56179
neg,NEG-C005428,CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N,train,5,0,1,219316
neg,NEG-C005430,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1,train,13,0,1,373794
neg,NEG-C005431,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,16,0,1,362611
neg,NEG-C005432,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,16,0,1,554604
neg,NEG-C005433,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1,train,16,0,1,405113
neg,NEG-C005434,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1,train,3,0,1,550364
neg,NEG-C005437,CCOc1ncc(NS(=O)(=O)Cc2ccccc2F)cn1,train,8,0,1,41747
neg,NEG-C005438,CCOc1ncccc1CN(C)C(=O)c1ccc2nc[nH]c2c1,train,8,0,1,172095
neg,NEG-C005439,CCOc1ncccc1CNC(=O)C1CCc2nc(C)[nH]c2C1,train,3,0,1,187893
neg,NEG-C005440,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,train,5,0,1,519419
neg,NEG-C005441,CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1,train,8,0,1,461951
neg,NEG-C005442,CCOc1nccn2c(CNC(=O)C3(c4cccs4)CCCC3)nnc12,train,8,0,1,222237
neg,NEG-C005443,CCOc1nccn2c(CNC(=O)c3ccc(C(C)=O)cc3)nnc12,train,13,0,1,169027
neg,NEG-C005444,CCOc1nccnc1N1CCC(NC(=O)c2ccc(C#N)cc2)C1,train,8,0,1,215025
neg,NEG-C005445,CCOc1nccnc1N1CCC(NS(=O)(=O)c2cccnc2)C1,train,8,0,1,104195
neg,NEG-C005446,CCS(=O)(=O)N1CC(C(=O)O)C1,train,5,0,1,428747
neg,NEG-C005447,CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,train,29,0,1,132339
neg,NEG-C005448,CCS(=O)(=O)N1CC2CN(c3cc(=O)n(C)c(=O)[nH]3)CC2C1,train,5,0,1,51713
neg,NEG-C005450,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,train,16,0,1,497071
neg,NEG-C005451,CCS(=O)(=O)N1CCC(NC(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)CC1,train,8,0,1,299657
neg,NEG-C005452,CCS(=O)(=O)N1CCCC1C(=O)O,train,5,0,1,558148
neg,NEG-C005453,CCS(=O)(=O)N1CCCc2cc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)ccc21,train,8,0,1,337253
neg,NEG-C005455,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3cc(-c4ccc(F)cc4)nn3C)ccc21,train,8,0,1,335738
neg,NEG-C005457,CCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3cc(Cl)ccc3OC)ccc21,train,8,0,1,220142
neg,NEG-C005458,CCS(=O)(=O)N1CCCc2ccc(NC(=O)C3CCCC3)cc21,train,5,0,1,192750
neg,NEG-C005460,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)CC(C)C)cc2C1,train,7,0,1,460342
neg,NEG-C005462,CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)O,train,8,0,1,28570
neg,NEG-C005463,CCS(=O)(=O)NC(C(=O)O)c1cccc(OC)c1,train,5,0,1,16994
neg,NEG-C005464,CCS(=O)(=O)NC(CC1CCCCC1)C(=O)O,train,8,0,1,19295
neg,NEG-C005467,CCS(=O)(=O)NCCn1nc(-c2ccsc2)cc1C1CC1,train,5,0,1,73494
neg,NEG-C005468,CCS(=O)(=O)Nc1ccc(NC(=O)NC2C(C)C(OC)C23CCC3)cc1C,train,8,0,1,271992
neg,NEG-C005470,CCS(=O)(=O)Nc1ccc2[nH]c(O)c(C(=Nc3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1,train,4,0,1,402812
neg,NEG-C005471,CCS(=O)(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2,train,8,0,1,217650
neg,NEG-C005474,CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3c(OC)cccc3OC)cc2)nn1,train,8,0,1,311441
neg,NEG-C005476,CCS(=O)(=O)c1ccc(C(C)NC(=O)C2(c3cccc(C)c3)CCC2)cc1,train,5,0,1,342694
neg,NEG-C005479,CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1,train,8,0,1,373508
neg,NEG-C005480,CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1,train,5,0,1,318740
neg,NEG-C005482,CCS(=O)(=O)c1ccccc1C(=O)Nc1ccccc1-c1nc2ccccc2[nH]1,train,8,0,1,330545
neg,NEG-C005484,CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(OC(F)F)cc2)n1,train,8,0,1,57179
neg,NEG-C005485,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,train,8,0,1,507577
neg,NEG-C005486,CCSC1=NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1,train,8,0,1,47122
neg,NEG-C005488,CCSCCC(NC(=O)c1ccccc1)C(=O)O,train,5,0,1,47742
neg,NEG-C005490,CCSc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1,train,13,0,2,162562
neg,NEG-C005492,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,train,2,0,1,475662
neg,NEG-C005493,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1,train,10,0,2,504087
neg,NEG-C005494,CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccs3)c2n1,train,8,0,1,232483
neg,NEG-C005495,CCSc1nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2s1,train,8,0,1,85252
neg,NEG-C005496,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)NCc2ccc(C)cc2)n1,train,8,0,1,322627
neg,NEG-C005498,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(F)cc2)n1,train,5,0,1,257995
neg,NEG-C005499,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,train,8,0,1,484134
neg,NEG-C005500,CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,train,8,0,1,366218
neg,NEG-C005502,CCSc1nnc(NC(=O)C(CC)c2ccccc2)s1,train,8,0,1,69577
neg,NEG-C005503,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,train,8,0,1,463018
neg,NEG-C005505,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1,train,8,0,1,462790
neg,NEG-C005507,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,train,8,0,1,514881
neg,NEG-C005508,CCSc1nnc(NC(=O)CSc2nc(C)c(C)o2)s1,train,8,0,1,448030
neg,NEG-C005509,CCSc1nnc(NC(=O)Cc2cccc3ccccc23)s1,train,8,0,1,124547
neg,NEG-C005511,CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)CCc1ccc(C)c(O)c1C(=O)O)[C@H]1O[C@](CC)([C@H]2CC[C@](O)(CC)[C@H](C)O2)C[C@@H]1C,train,18,0,1,414588
neg,NEG-C005512,CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)O)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C,train,21,0,1,421282
neg,NEG-C005513,CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1,train,8,0,1,523017
neg,NEG-C005514,CC[C@@H](C)[C@@H](CO)NC(=O)C1CC(=O)N(c2n[nH]c3ccccc23)C1,train,3,0,1,231760
neg,NEG-C005517,CC[C@@H](C)[C@@H](CO)NC(=O)c1n[nH]c2c1CCCCC2,train,5,0,1,114306
neg,NEG-C005518,CC[C@@H](C)[C@H](NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O,train,6,0,1,344408
neg,NEG-C005519,CC[C@@H](C)[C@H](NC(=O)CCc1nc(-c2ccc3cc[nH]c3c2)no1)C(=O)O,train,5,0,1,260451
neg,NEG-C005521,CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O,train,8,0,1,378600
neg,NEG-C005523,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)C(=O)O,train,5,0,1,470775
neg,NEG-C005524,CC[C@@H](C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O,train,8,0,1,151011
neg,NEG-C005525,CC[C@@H](C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O,train,5,0,1,194644
neg,NEG-C005526,CC[C@@H](C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O,train,8,0,1,297035
neg,NEG-C005527,CC[C@@H](C)[C@H](NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)O,train,5,0,1,371052
neg,NEG-C005528,CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,5,0,1,267344
neg,NEG-C005529,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,5,0,1,525597
neg,NEG-C005530,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O,train,5,0,1,144160
neg,NEG-C005533,CC[C@@H](C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,train,4,0,1,142467
neg,NEG-C005534,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O,train,8,0,1,529679
neg,NEG-C005536,CC[C@@H](C)[C@H](NC(=O)c1sc(C)nc1C)C(=O)O,train,5,0,1,31400
neg,NEG-C005537,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,train,4,0,1,490583
neg,NEG-C005538,CC[C@@H](N)CNc1ccnc(-c2cc(-c3cnn(C)c3)ccc2O)n1,train,7,0,1,226251
neg,NEG-C005539,CC[C@@H](NC(=O)Nc1cnn(CC(=O)N2CC(C)OC(C)C2)c1)c1cccc([N+](=O)[O-])c1,train,5,0,1,324651
neg,NEG-C005541,CC[C@@H](Oc1nc(Oc2cc(C)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O,train,5,0,1,350575
neg,NEG-C005542,CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12,train,16,0,1,174593
neg,NEG-C005543,CC[C@@H]1C[C@H]1NS(=O)(=O)c1cnn2ncccc12,train,5,0,1,15973
neg,NEG-C005545,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C(OCCO)c2cc3ccccc3nc2-1,train,4,0,1,331763
neg,NEG-C005546,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C,train,3,0,1,378218
neg,NEG-C005548,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1,train,5,0,1,275563
neg,NEG-C005552,CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O)c1cc(OC)c(OC)c(OC)c1,train,8,0,1,270999
neg,NEG-C005553,CC[C@H](C)/C=C(C)/C=C/C(=O)Cc1cc(O)c(C)c(O)c1C=O,train,8,0,1,266224
neg,NEG-C005554,CC[C@H](C)/C=C(C)/C=C/C1=CC2=CC(=O)[C@]3(C)OC(=O)[C@@H](C(C)=O)[C@@H]3C2=CO1,train,5,0,1,356559
neg,NEG-C005555,CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1,train,5,0,1,226967
neg,NEG-C005556,CC[C@H](C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs1,train,5,0,1,233340
neg,NEG-C005558,CC[C@H](C)C1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,train,3,0,1,421868
neg,NEG-C005559,CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1)OC)N(C)C(=O)[C@@H](NC(=O)C(C)(C)N)C(C)C,train,5,0,1,419086
neg,NEG-C005561,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,train,4,0,1,421887
neg,NEG-C005562,CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O,train,8,0,1,422570
neg,NEG-C005565,CC[C@H](C)[C@H](NC(=O)C(C)N1CCC(Cc2ccccc2)CC1)C(=O)O,train,8,0,1,326617
neg,NEG-C005567,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)OC,train,8,0,1,414191
neg,NEG-C005568,CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(N)=O,train,4,0,1,423577
neg,NEG-C005570,CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cccnc1)C(=O)O,train,4,0,1,425431
neg,NEG-C005572,CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(N)=O,train,5,0,1,404805
neg,NEG-C005573,CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN)C(N)=O,train,4,0,1,417025
neg,NEG-C005575,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1,train,6,0,1,498819
neg,NEG-C005576,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)O,train,4,0,1,426251
neg,NEG-C005577,CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O)C(C)C,train,1,0,1,418626
neg,NEG-C005579,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O,train,4,0,1,556423
neg,NEG-C005580,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,22,0,1,425006
neg,NEG-C005581,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)O,train,4,0,1,420110
neg,NEG-C005582,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C)C(=O)O,train,8,0,1,419068
neg,NEG-C005585,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,train,6,0,1,425040
neg,NEG-C005587,CC[C@H](C)[C@H](NC(C)=O)C(=O)NC1CC(c2ccc(C(F)(F)F)cc2)C1,train,8,0,1,266504
neg,NEG-C005589,CC[C@H](CO)NC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cn1,train,8,0,1,79489
neg,NEG-C005590,CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](O)C[C@H]1Cc1c(-c2[nH]c3cc(F)ccc3c2C[C@@H]2C[C@H](O)CN2C(=O)[C@H](CC)NC(=O)[C@H](C)NC)[nH]c2cc(F)ccc12,train,6,0,1,420733
neg,NEG-C005591,CC[C@H](NC(=O)[C@H](CS(=O)(=O)CC1CC1)N[C@@H](c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1,train,8,0,1,358584
neg,NEG-C005592,CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1,train,5,0,1,384092
neg,NEG-C005593,CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,train,8,0,1,384597
neg,NEG-C005595,CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,train,16,0,1,329282
neg,NEG-C005597,CC[C@H]1NC(=O)[C@@H](NC(=O)c2ncccc2O)[C@@H](C)OC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2CC(=O)CCN2C(=O)[C@H](Cc2ccc(N(C)C)cc2)N(C)C(=O)[C@@H]2CCCN2C1=O,train,12,0,2,422468
neg,NEG-C005598,CC[C@H]1OC(=O)[C@@](C)(F)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C,train,8,0,1,421822
neg,NEG-C005599,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O,train,5,0,1,401404
neg,NEG-C005600,CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)O[C@]12C,train,11,0,1,421835
neg,NEG-C005601,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)NCCS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,train,6,0,1,497622
neg,NEG-C005602,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,train,7,0,1,390053
neg,NEG-C005603,CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCOS(=O)(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,train,8,0,1,383005
neg,NEG-C005605,CC[C@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2[nH]ncc21,train,5,0,1,289222
neg,NEG-C005607,CCc1[nH]c(-c2ccccc2)nc1C(=O)O,train,8,0,1,24030
neg,NEG-C005609,CCc1[nH]c(=O)c(C(=O)NC2(CCO)CCOCC2)cc1C,train,7,0,1,152497
neg,NEG-C005610,CCc1[nH]nc(C(=O)O)c1Cl,train,5,0,1,430042
neg,NEG-C005612,CCc1[nH]nc(NC(=O)c2cc(C(C)C)oc2C)c1C,train,5,0,1,108220
neg,NEG-C005613,CCc1c(-c2ccc(C(=O)NC)nc2)cnc(N)c1-c1ccc(O)cc1,train,5,0,1,283070
neg,NEG-C005614,CCc1c(-c2ccc(F)cc2)nn2c1NC(=O)C2CC(=O)Nc1ccccc1C(=O)OC,train,8,0,1,349826
neg,NEG-C005615,CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1,train,4,0,1,537711
neg,NEG-C005616,CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1,train,16,0,1,408298
neg,NEG-C005617,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,train,4,0,1,492225
neg,NEG-C005618,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N,train,8,0,1,479300
neg,NEG-C005619,CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1,train,5,0,1,308831
neg,NEG-C005621,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,train,8,0,1,507193
neg,NEG-C005624,CCc1c(C(=O)NCC(C)CC(=O)O)cnn1-c1ccc(F)cc1,train,5,0,1,179361
neg,NEG-C005625,CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12,train,5,0,1,368488
neg,NEG-C005626,CCc1c(C(=O)NN2C(=O)C3C4CCC(O4)C3C2=O)csc1C,train,8,0,2,135155
neg,NEG-C005627,CCc1c(C(=O)NNC(=O)C(O)c2cc(F)cc(F)c2)ccc(O)c1C,train,8,0,1,209248
neg,NEG-C005628,CCc1c(C(=O)NNC(=O)[C@@H](O)c2cc(F)cc(F)c2)ccc(O)c1C,train,8,0,1,209256
neg,NEG-C005629,CCc1c(C(=O)NNC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc(O)c1C,train,8,0,1,209264
neg,NEG-C005631,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,train,8,0,1,511341
neg,NEG-C005632,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,train,8,0,1,463031
neg,NEG-C005634,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,train,8,0,1,475901
neg,NEG-C005635,CCc1c(C(=O)Nc2cccc(F)c2)cnn1-c1ccccn1,train,5,0,1,161997
neg,NEG-C005636,CCc1c(C(=O)O)oc2ccccc12,train,4,0,1,10953
neg,NEG-C005637,CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12,train,8,0,1,171626
neg,NEG-C005638,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O,train,5,0,1,514997
neg,NEG-C005639,CCc1c(C)[nH]c(SCCOc2ccc(OC(C)C)cc2)nc1=O,train,5,0,1,230968
neg,NEG-C005640,CCc1c(C)[nH]c(SCc2ccc(Br)cc2)nc1=O,train,13,0,1,62678
neg,NEG-C005641,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,train,5,0,1,521014
neg,NEG-C005642,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,train,6,0,1,539437
neg,NEG-C005643,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,train,8,0,1,479506
neg,NEG-C005644,CCc1c(C)nc2ccccc2c1C(=O)O,train,7,0,1,40724
neg,NEG-C005646,CCc1c(C)sc(NC(=O)CCCOc2ccc(Cl)cc2C)c1C(N)=O,train,5,0,1,261271
neg,NEG-C005647,CCc1c(C)sc(NC(=O)Nc2ccc(C)cc2)c1C(N)=O,train,8,0,1,137956
neg,NEG-C005648,CCc1c(C)sc(NC(=O)c2cccc3ccccc23)c1C#N,train,6,0,1,241855
neg,NEG-C005649,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C/[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C/C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C,train,5,0,1,556824
neg,NEG-C005652,CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC,train,6,0,1,406956
neg,NEG-C005653,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,train,5,0,1,331715
neg,NEG-C005655,CCc1cc(-c2[nH]nc(N)c2-c2nc(C)cs2)c(O)cc1OCc1ccccc1,train,2,0,1,334465
neg,NEG-C005656,CCc1cc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)on1,train,8,0,1,516166
neg,NEG-C005657,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,train,8,0,1,516174
neg,NEG-C005659,CCc1cc(=O)n(CC(=O)NCCC2=CCCCC2)c(N)n1,train,1,0,1,152800
neg,NEG-C005660,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1,train,5,0,1,535072
neg,NEG-C005661,CCc1cc(=O)n(CC(=O)Nc2ccccc2C)c(-c2ccncc2)n1,train,5,0,1,283114
neg,NEG-C005662,CCc1cc(=O)nc(-c2cccc(NC(=O)C3CCCN3)c2)[nH]1,train,8,0,1,180782
neg,NEG-C005664,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,train,5,0,1,385316
neg,NEG-C005666,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,train,8,0,1,549065
neg,NEG-C005668,CCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,8,0,1,375797
neg,NEG-C005670,CCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,375792
neg,NEG-C005671,CCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,7,0,1,363820
neg,NEG-C005672,CCc1cc(C(=N)S)ccn1,train,7,0,1,435178
neg,NEG-C005673,CCc1cc(C(=O)Cc2nc3ccccc3n2C)c(O)cc1O,train,5,0,1,210199
neg,NEG-C005674,CCc1cc(C(=O)N(CC(=O)NC)CC2CCC2)cn(C)c1=O,train,5,0,1,194391
neg,NEG-C005675,CCc1cc(C(=O)N(CC)CCC(=O)O)n(C)n1,train,5,0,1,32094
neg,NEG-C005676,CCc1cc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cs1,train,16,0,1,168312
neg,NEG-C005679,CCc1cc(C(=O)NC(CC)C(O)c2c(F)cccc2F)cc(=O)[nH]1,train,8,0,1,216387
neg,NEG-C005680,CCc1cc(C(=O)NC2CCN(c3ccccc3F)C2)cc(=O)[nH]1,train,5,0,1,216665
neg,NEG-C005682,CCc1cc(C(=O)NNC(=S)NCc2ccccc2)cs1,train,8,0,1,97126
neg,NEG-C005684,CCc1cc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc(=O)[nH]1,train,7,0,1,252911
neg,NEG-C005686,CCc1cc(C(=O)O)cc(=O)[nH]1,train,5,0,1,438987
neg,NEG-C005687,CCc1cc(C(=O)O)cn(C)c1=O,train,5,0,1,440523
neg,NEG-C005688,CCc1cc(C(=O)O)n[nH]1,train,5,0,1,430349
neg,NEG-C005689,CCc1cc(C(c2ccc(Cl)cc2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1,train,5,0,1,387094
neg,NEG-C005690,CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1,train,8,0,1,403818
neg,NEG-C005692,CCc1cc(CNS(=O)(=O)c2cn3c(n2)CCCC3)[nH]n1,train,5,0,1,50561
neg,NEG-C005693,CCc1cc(N2CCC(NCc3ccc4nc[nH]c4c3)CC2)ncn1,train,5,0,1,265922
neg,NEG-C005695,CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1,train,4,0,1,525075
neg,NEG-C005696,CCc1cc(N2CCN(c3ccc(C(=O)O)cn3)CC2)ccn1,train,4,0,1,180811
neg,NEG-C005697,CCc1cc(N2CCN(c3ncnc4nc[nH]c34)CC2)ncn1,train,8,0,1,101457
neg,NEG-C005700,CCc1cc(NC(=O)N2CCCC(C(N)=O)C2)c2ccccc2n1,train,8,0,1,225183
neg,NEG-C005701,CCc1cc(NC(=O)N2CCCC2Cc2cccc(OC)c2)n(C)n1,train,5,0,1,268939
neg,NEG-C005703,CCc1cc(NC2CCCN(c3ccccc3F)C2=O)n2ncnc2n1,train,5,0,1,213361
neg,NEG-C005704,CCc1cc(NC2CCN(CC(=O)NC)CC2)nc(-c2ccncc2)n1,train,4,0,1,269423
neg,NEG-C005705,CCc1cc(NCc2ccc(S(C)(=O)=O)nc2)ncn1,train,8,0,1,45942
neg,NEG-C005706,CCc1cc(Nc2cc(-n3ccnc3)ncn2)ccc1F,train,8,0,1,87753
neg,NEG-C005707,CCc1cc(Nc2ccc(F)cc2)n2ncnc2n1,train,4,0,1,38308
neg,NEG-C005708,CCc1cc(Nc2ccc(S(C)(=O)=O)cc2)nc(C2CC2)n1,train,4,0,1,138048
neg,NEG-C005709,CCc1cc(O)c(C)c(O)c1C=O,train,8,0,1,502796
neg,NEG-C005710,CCc1cc(O)c(Oc2ccc(C(N)=O)cc2F)cc1F,train,5,0,1,85587
neg,NEG-C005711,CCc1cc(S(=O)(=O)Nc2ncnn2-c2ncccn2)ccc1Br,train,5,0,1,58648
neg,NEG-C005712,CCc1cc2c(=O)[nH]c(CNc3cccc(Cl)c3)nc2s1,train,11,0,2,86949
neg,NEG-C005713,CCc1cc2c(=O)c(-c3ccc(F)cc3)c(C(F)(F)F)oc2cc1OCC(=O)O,train,8,0,1,274077
neg,NEG-C005714,CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2cc1O,train,12,0,2,199462
neg,NEG-C005716,CCc1cc2c(N3CC(C)C(C(=O)O)C3)ncnc2s1,train,5,0,1,68798
neg,NEG-C005718,CCc1cc2c(NCc3ccc(-n4cncn4)cc3)ncnc2s1,train,5,0,1,165688
neg,NEG-C005719,CCc1cc2c(Nc3ccc(CN4CCCC4=O)cc3)ncnc2s1,train,7,0,1,254307
neg,NEG-C005720,CCc1cc2c(Nc3cnn(C)c3C(F)F)ncnc2s1,train,8,0,1,39732
neg,NEG-C005721,CCc1cc2c(cc1-c1cccc(S(=O)(=O)F)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,train,8,0,1,390700
neg,NEG-C005722,CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,train,8,0,1,398250
neg,NEG-C005723,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2,train,29,0,1,368630
neg,NEG-C005724,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,train,24,0,1,406259
neg,NEG-C005726,CCc1ccc(-c2cc(C(=O)N3CCCN(c4cc(=O)n(C(C)C)c(=O)n4C(C)C)CC3)[nH]n2)cc1,train,8,0,1,395859
neg,NEG-C005728,CCc1ccc(-c2csc(NC(=O)C3CC4CCC3C4)n2)cc1,train,5,0,1,259478
neg,NEG-C005729,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,train,7,0,1,547035
neg,NEG-C005730,CCc1ccc(/C(C)=N/NC(=O)C(O)c2ccccc2)s1,train,5,0,1,134709
neg,NEG-C005732,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1,train,4,0,1,534740
neg,NEG-C005733,CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1,train,8,0,1,246661
neg,NEG-C005734,CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1,train,4,0,1,109345
neg,NEG-C005735,CCc1ccc(C(=O)N2CCCN(CC(=O)O)CC2)s1,train,5,0,1,75301
neg,NEG-C005736,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,train,5,0,1,522745
neg,NEG-C005737,CCc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1,train,6,0,1,134635
neg,NEG-C005738,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,train,8,0,1,474446
neg,NEG-C005739,CCc1ccc(C(=O)NCCn2cnc(C(=O)O)c2)s1,train,5,0,1,43586
neg,NEG-C005740,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,train,8,0,1,546246
neg,NEG-C005741,CCc1ccc(C(=O)Nc2cc(-c3ccn[nH]3)sc2C)cc1,train,8,0,1,168410
neg,NEG-C005743,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1,train,4,0,1,546985
neg,NEG-C005744,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,train,8,0,1,277908
neg,NEG-C005745,CCc1ccc(C(=O)O)cc1C#N,train,4,0,1,9606
neg,NEG-C005749,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,train,23,0,1,252829
neg,NEG-C005750,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,train,8,0,1,474970
neg,NEG-C005751,CCc1ccc(CNC(=O)CC2CCN(C(=O)c3[nH]c(C)c(C)c3C)CC2)cc1,train,5,0,1,371788
neg,NEG-C005753,CCc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)cc1,train,8,0,1,175682
neg,NEG-C005754,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,train,8,0,1,495628
neg,NEG-C005755,CCc1ccc(NC(=O)Cn2c(C(C)C)nc3cc4c(cc32)OCCO4)cc1,train,5,0,1,339527
neg,NEG-C005756,CCc1ccc(NC(=O)Cn2cnc3onc(C)c3c2=O)cc1,train,8,0,1,128280
neg,NEG-C005757,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F,train,6,0,1,475784
neg,NEG-C005758,CCc1ccc(NC(=O)N2CCCC2C(C#N)c2ccccc2)cc1,train,5,0,1,315490
neg,NEG-C005759,CCc1ccc(NC(=O)N2CCN(c3cnn4c(CC)nnc4c3)CC2)cc1,train,8,0,1,295737
neg,NEG-C005760,CCc1ccc(NC(=O)N2CCc3nc4cc(-c5ccccc5Cl)[nH]n4c(=O)c3C2)cc1,train,8,0,1,363458
neg,NEG-C005761,CCc1ccc(NC(=O)NCc2cn(C)c(=O)[nH]c2=O)cc1C,train,8,0,1,143544
neg,NEG-C005762,CCc1ccc(NC(=O)Nc2cnn(CC3CCCO3)c2)cc1F,train,5,0,1,182720
neg,NEG-C005763,CCc1ccc(NC(=O)c2ccc(=O)n(CCN3CCCC3)c2)cc1,train,8,0,1,294930
neg,NEG-C005764,CCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1,train,8,0,1,217710
neg,NEG-C005765,CCc1ccc(NC(=O)c2sc(-c3cccn3CC)nc2C)cc1,train,4,0,1,256628
neg,NEG-C005766,CCc1ccc(NC2CC(=O)N(c3ccc(Cl)cc3C)C2=O)cc1,train,5,0,1,248184
neg,NEG-C005767,CCc1ccc(NS(=O)(=O)c2cc(-c3ccn[nH]3)sc2C)cc1,train,8,0,1,130876
neg,NEG-C005768,CCc1ccc(Nc2ncnc3c2cnn3Cc2ccc(C)cc2)cc1,train,5,0,1,311522
neg,NEG-C005770,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1,train,7,0,1,476271
neg,NEG-C005771,CCc1ccc(O)c(NC(=O)CC(C)C2CCCNC2)c1,train,8,0,1,195497
neg,NEG-C005772,CCc1ccc(O)c(NC(=O)CCc2nc(C)no2)c1,train,8,0,1,68946
neg,NEG-C005773,CCc1ccc(O)c(NS(=O)(=O)c2c(C)nn(C)c2C)c1,train,8,0,1,73683
neg,NEG-C005774,CCc1ccc(O)c(O)c1,train,5,0,1,435222
neg,NEG-C005776,CCc1ccc(OCC(=O)NNC(=O)c2cc(C)[nH]n2)cc1,train,8,0,1,100685
neg,NEG-C005777,CCc1ccc(OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1,train,8,0,1,123535
neg,NEG-C005778,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,train,8,0,1,488138
neg,NEG-C005780,CCc1ccc(S(=O)(=O)N[C@@H](C)c2cccnc2)cc1C(=O)O,train,8,0,1,135080
neg,NEG-C005781,CCc1ccc(S(=O)(=O)Nc2cc(-c3cccs3)nn2-c2ccccc2)cc1,train,5,0,1,307180
neg,NEG-C005782,CCc1ccc(S(=O)(=O)Nc2cc3c(C(=O)O)c(C)oc3c3ccccc23)cc1,train,8,0,1,330945
neg,NEG-C005783,CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)oc(=O)n3C)cc1,train,8,0,1,127633
neg,NEG-C005784,CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,train,5,0,1,340944
neg,NEG-C005785,CCc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cc(C2CCOCC2)[nH]n1,train,8,0,1,228634
neg,NEG-C005786,CCc1ccc2[nH]c(C)c(CN3CCCCC3CC)c(=O)c2c1,train,5,0,1,298696
neg,NEG-C005787,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1,train,8,0,1,548701
neg,NEG-C005788,CCc1ccc2occ(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)c2c1,train,5,0,1,369539
neg,NEG-C005789,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,train,5,0,1,487655
neg,NEG-C005792,CCc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1ccc(C#N)cc1,train,8,0,1,375049
neg,NEG-C005793,CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1C,train,8,0,1,357140
neg,NEG-C005794,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,train,5,0,1,507845
neg,NEG-C005796,CCc1cccc(C)c1Nc1c(-c2ccccc2O)nc2cnccn12,train,8,0,1,308938
neg,NEG-C005797,CCc1cccc(CC(=O)NC[C@H]2CNC[C@@H]2c2cncn2C)c1,train,5,0,1,268683
neg,NEG-C005798,CCc1cccc(CC)c1NC(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1,train,6,0,1,360002
neg,NEG-C005799,CCc1cccc(CC)c1NC(=O)COC(=O)C1C2CC3OC(=O)C1C3C2,train,5,0,1,321073
neg,NEG-C005800,CCc1cccc(CC)c1NC(=O)Cn1cnc2scc(-c3ccc(OC)cc3)c2c1=O,train,8,0,1,376687
neg,NEG-C005801,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1,train,8,0,1,553163
neg,NEG-C005802,CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2,train,1,0,1,555258
neg,NEG-C005803,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,train,16,0,2,461829
neg,NEG-C005804,CCc1cccc(NC(=O)N2CCc3nc4cc(-c5ccccc5)[nH]n4c(=O)c3C2)c1,train,8,0,1,364858
neg,NEG-C005805,CCc1cccc(NS(=O)(=O)c2c[nH]c3ncccc23)c1,train,8,0,1,90556
neg,NEG-C005806,CCc1cccc(OCC(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1,train,5,0,1,340836
neg,NEG-C005807,CCc1cccc2c(C3CCN(c4ncccc4C(=O)N(C)C)CC3)c[nH]c12,train,5,0,1,357820
neg,NEG-C005809,CCc1cccc2c(CC(=O)N3C[C@@H](OC)C[C@@H]3c3nnc(C)o3)c[nH]c12,train,8,0,1,293254
neg,NEG-C005812,CCc1cccc2c1c(O)c(C(=O)N(CC)c1ccccc1)c(=O)n2C,train,5,0,1,313141
neg,NEG-C005813,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)NCC1CC(=O)N(Cc2ccccc2)C1)OCC3,train,5,0,1,403384
neg,NEG-C005815,CCc1cccc2sc(NC(=O)C3COc4ccccc4O3)nc12,train,5,0,1,204279
neg,NEG-C005816,CCc1cccc2sc(NC(=O)c3ccc(Cl)s3)nc12,train,8,0,1,56260
neg,NEG-C005817,CCc1ccccc1-n1nnnc1SCC(=O)NCCc1c[nH]c2cc(OC)ccc12,train,10,0,1,338439
neg,NEG-C005818,CCc1ccccc1C(=O)N1CCC(OC)(C(=O)O)C1,train,8,0,1,104738
neg,NEG-C005819,CCc1ccccc1CC(=O)NC1CCOC2(C1)CC(C(=O)O)C2,train,5,0,1,267938
neg,NEG-C005820,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,train,8,0,1,547456
neg,NEG-C005824,CCc1ccccc1NC(=O)C1CCCCN1S(=O)(=O)c1ccc2c(c1)nnn2CCOC,train,6,0,1,359020
neg,NEG-C005825,CCc1ccccc1NC(=O)CC(NCC1CCCO1)C(=O)O,train,16,0,1,192919
neg,NEG-C005826,CCc1ccccc1NC(=O)COc1nc(C)nc2ccccc12,train,5,0,1,249204
neg,NEG-C005827,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,train,8,0,1,534744
neg,NEG-C005828,CCc1ccccc1NC(=O)Cc1csc(Nc2ccccn2)n1,train,5,0,1,211803
neg,NEG-C005829,CCc1ccccc1NC(=O)Cn1nc2n(C)c(=O)c3c(c(-c4ccccc4)cn3C)n2c1=O,train,5,0,1,376128
neg,NEG-C005830,CCc1ccccc1NC(=O)NC1CC(=O)N(c2ccc(OC)c(OC)c2)C1,train,5,0,1,320136
neg,NEG-C005833,CCc1ccccc1NC(=O)c1ccnc2ccc(OC)cc12,train,5,0,1,246011
neg,NEG-C005834,CCc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)cs2)sc1C,train,7,0,1,171427
neg,NEG-C005837,CCc1ccccc1S(=O)(=O)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,8,0,1,172650
neg,NEG-C005838,CCc1ccccc1S(=O)(=O)NC(CC1CCOC1)C(=O)O,train,8,0,1,109714
neg,NEG-C005839,CCc1ccccc1S(=O)(=O)Nc1nnc(C(C)(C)C)o1,train,8,0,1,73691
neg,NEG-C005842,CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,train,5,0,1,103212
neg,NEG-C005843,CCc1cncc(C(=O)NC2CCCN(c3cc(C)nn3C)C2)c1,train,4,0,1,233520
neg,NEG-C005844,CCc1cnccc1C(=O)NC[C@H]1CC[C@@H](c2ncn[nH]2)O1,train,8,0,1,103747
neg,NEG-C005845,CCc1cnccc1CNC(=O)C1CC(O)CN1C(=O)Cc1ccccc1F,train,8,0,1,317196
neg,NEG-C005847,CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12,train,7,0,1,324587
neg,NEG-C005848,CCc1cnn2c(NCc3cccnc3)cc(N3CCCC[C@H]3CCO)nc12,train,2,0,1,324474
neg,NEG-C005849,CCc1csc(-c2ccc(S(=O)(=O)NC(CC)c3cccs3)s2)n1,train,5,0,1,134861
neg,NEG-C005850,CCc1n[nH]c(=O)c(C(=O)Nc2ccc(C(=O)O)cc2)c1CC,train,5,0,1,131171
neg,NEG-C005851,CCc1n[nH]c(C(=O)N2CCCCCC2)c1Cl,train,4,0,1,31133
neg,NEG-C005852,CCc1n[nH]c(C(=O)N2C[C@H](NC(=O)CCc3cn[nH]c3)[C@@H](c3cnn(C)c3)C2)c1Cl,train,8,0,1,294469
neg,NEG-C005853,CCc1n[nH]c(CNC(=O)NC2(C)CCCC2)n1,train,5,0,1,33090
neg,NEG-C005856,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,train,8,0,1,532687
neg,NEG-C005857,CCc1nc(-c2cccc(-c3noc(CNS(=O)(=O)c4ccccc4)n3)c2)cs1,train,5,0,1,278366
neg,NEG-C005858,CCc1nc(-c2ccccc2NC(=O)C(C)Oc2ccccc2F)n[nH]1,train,8,0,1,248844
neg,NEG-C005860,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,train,8,0,1,538198
neg,NEG-C005861,CCc1nc(-n2cccc2)sc1C(=O)NCc1ccccc1Cl,train,4,0,1,163456
neg,NEG-C005863,CCc1nc(C#N)c(N/N=C/c2cccc(Oc3ccccc3)c2)o1,train,5,0,1,242002
neg,NEG-C005865,CCc1nc(C(C)NC(=O)NC2CCCc3cn[nH]c32)n[nH]1,train,5,0,1,77405
neg,NEG-C005869,CCc1nc(C)c(C(=O)O)o1,train,5,0,1,434582
neg,NEG-C005871,CCc1nc(C)cn1S(=O)(=O)c1ccc(NC(C)=O)cc1,train,8,0,1,69174
neg,NEG-C005872,CCc1nc(C2CCN(C(=O)c3ccc(OC)nc3OC)CC2)n[nH]1,train,8,0,1,191410
neg,NEG-C005873,CCc1nc(C2CN(C(=O)c3ccc(OC)cc3)Cc3cn[nH]c32)n[nH]1,train,5,0,1,219683
neg,NEG-C005875,CCc1nc(N2CC3CN(C(=O)C4CC=CCC4)CC3C2)[nH]c(=O)c1F,train,5,0,1,266626
neg,NEG-C005876,CCc1nc(N2CC3CN(C(=O)c4cncc(Br)c4)CC3C2)[nH]c(=O)c1F,train,6,0,1,212227
neg,NEG-C005878,CCc1nc(NC(=O)NCC2CCCO2)sc1C,train,5,0,1,32028
neg,NEG-C005879,CCc1nc(NS(=O)(=O)c2cc(C)ccc2C)no1,train,5,0,1,27768
neg,NEG-C005881,CCc1nc(OCC(=O)Nc2cccc(C(C)=O)c2)c2ccccc2n1,train,8,0,1,280280
neg,NEG-C005882,CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,train,8,0,1,386924
neg,NEG-C005883,CCc1nc2c(NC(=O)NCCc3ccccc3)cccn2n1,train,8,0,1,176917
neg,NEG-C005884,CCc1nc2c(NC(=O)NCc3ccc(F)cc3)cccn2n1,train,7,0,1,126730
neg,NEG-C005885,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1,train,4,0,1,477705
neg,NEG-C005886,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1,train,3,0,1,402198
neg,NEG-C005887,CCc1nc2ccc(Cl)cn2c1C(=O)Nc1ccc(F)c(NC(N)=O)c1,train,5,0,1,161065
neg,NEG-C005889,CCc1nc2ccccc2c(C(=O)Nc2ccc(F)cc2)c1C,train,8,0,1,243392
neg,NEG-C005893,CCc1nc2sc(C(c3ccc(F)c(F)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1,train,5,0,1,350682
neg,NEG-C005894,CCc1nc2sc(C(c3cccc(Br)c3)N3CCN(C)CC3)c(O)n2n1,train,8,0,1,223262
neg,NEG-C005895,CCc1nc2sc(C(c3ccco3)N3CCCC(C)C3)c(O)n2n1,train,8,0,1,188241
neg,NEG-C005896,CCc1nc2sc(C(c3ccco3)N3CCN(c4ccccc4F)CC3)c(O)n2n1,train,8,0,1,312854
neg,NEG-C005897,CCc1nc2sc(C)cn2c1C(=O)O,train,8,0,1,439477
neg,NEG-C005898,CCc1ncc(C(=O)O)[nH]1,train,3,0,1,430359
neg,NEG-C005899,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,train,8,0,1,530287
neg,NEG-C005900,CCc1ncnc(N(C)CC2CCN(C(=O)c3[nH]c4ccccc4c3OC)CC2)c1F,train,1,0,1,357565
neg,NEG-C005901,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,train,6,0,1,475819
neg,NEG-C005903,CCc1ncnc(N2CCN(c3ncnc4cc[nH]c34)CC2)c1F,train,8,0,1,134291
neg,NEG-C005905,CCc1ncncc1C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O,train,8,0,1,36762
neg,NEG-C005906,CCc1ncoc1C(=O)O,train,5,0,1,557607
neg,NEG-C005907,CCc1ncsc1C(=O)O,train,5,0,1,430191
neg,NEG-C005908,CCc1nn(-c2cc(Nc3c(F)cccc3F)ncn2)c(N)c1C#N,train,8,0,1,118903
neg,NEG-C005910,CCc1nn(C)c(CC)c1S(=O)(=O)NC(C(=O)O)c1cccc(C)c1,train,5,0,1,190531
neg,NEG-C005912,CCc1nn(C)c2n[nH]c(NC(=O)c3ccc(C)cc3)c12,train,8,0,1,97241
neg,NEG-C005913,CCc1nn(C)cc1C(=O)NC1c2ccccc2CC1O,train,8,0,1,137736
neg,NEG-C005914,CCc1nn(C)cc1C(=O)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,train,5,0,1,225110
neg,NEG-C005916,CCc1nn(C)cc1NC(=O)Cn1c(-c2ccc(F)cc2)c(C)sc1=O,train,8,0,1,213271
neg,NEG-C005918,CCc1nn(C)cc1NC(=O)NCC1(O)CCCCC1,train,8,0,1,79262
neg,NEG-C005919,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,train,8,0,1,452079
neg,NEG-C005924,CCc1nn2c(CNS(=O)(=O)Cc3ccc(C)c(C)c3)c(-c3ccccc3)nc2s1,train,4,0,1,338099
neg,NEG-C005925,CCc1nn2c(NCCOCCO)cc(C)nc2c1-c1ccccc1,train,5,0,1,265238
neg,NEG-C005926,CCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)N3CCCCCC3)c1)NC(=O)CCC2=O,train,4,0,1,343495
neg,NEG-C005928,CCc1nnc(-c2cc(NC(=O)C3CCN(C(C)=O)CC3)c(C)s2)o1,train,8,0,1,188731
neg,NEG-C005929,CCc1nnc(-c2cc(NS(=O)(=O)CC)c(C)s2)o1,train,5,0,1,16489
neg,NEG-C005933,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,train,5,0,1,533601
neg,NEG-C005934,CCc1nnc(-c2cccc(S(=O)(=O)NCc3ccccc3)c2)o1,train,8,0,1,167849
neg,NEG-C005935,CCc1nnc(C2CCN(c3ncnc4nc[nH]c34)CC2)s1,train,5,0,1,69883
neg,NEG-C005936,CCc1nnc(NC(=O)C2CC(=O)N(c3cccc(C)c3)C2)s1,train,8,0,1,135526
neg,NEG-C005938,CCc1nnc(NC(=O)CN2C(=O)C3CCCCC3C2=O)s1,train,8,0,1,72389
neg,NEG-C005942,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1,train,5,0,1,450499
neg,NEG-C005943,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,train,8,0,1,518742
neg,NEG-C005944,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,train,8,0,1,456011
neg,NEG-C005945,CCc1nnc(NC(=O)c2ccc(F)nc2)s1,train,8,0,1,9097
neg,NEG-C005946,CCc1nnc(NC(=O)c2ccc(Oc3ccccc3)cc2)s1,train,4,0,1,162231
neg,NEG-C005947,CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)s1,train,8,0,1,172634
neg,NEG-C005948,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3nn(CC)cc3Cl)cc2)s1,train,5,0,1,129957
neg,NEG-C005949,CCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1N,train,5,0,1,24944
neg,NEG-C005950,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,train,8,0,1,449161
neg,NEG-C005952,CCc1nnc2sc(-c3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)nn12,train,8,0,1,311743
neg,NEG-C005954,CCc1nnsc1C(=O)N1CCC[C@H](C(=O)O)C1,train,5,0,1,16449
neg,NEG-C005956,CCc1noc(C)c1C(=O)Nc1nc(-c2cccc(Cl)c2)c(C)s1,train,8,0,1,163421
neg,NEG-C005958,CCc1noc(C2(NC(=O)c3cc(-c4ccccc4)n[nH]3)CCCCC2)n1,train,8,0,1,290521
neg,NEG-C005959,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,train,8,0,1,547203
neg,NEG-C005961,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c1,train,8,0,1,378307
neg,NEG-C005962,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,train,8,0,1,484614
neg,NEG-C005963,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,train,9,0,1,543840
neg,NEG-C005964,CCc1noc2nc(C)n(CC(=O)NCCC3=CCCCC3)c(=O)c12,train,8,0,1,231793
neg,NEG-C005965,CCc1nocc1C(=O)O,train,4,0,1,557598
neg,NEG-C005969,CCc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(OC)cc1,train,5,0,1,280867
neg,NEG-C005970,CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,train,16,0,1,156286
neg,NEG-C005971,CCc1onc(-c2ccccc2)c1C(=O)O,train,8,0,1,23153
neg,NEG-C005973,CCc1onc(C)c1C(=O)O,train,5,0,1,434601
neg,NEG-C005974,CCc1onc(C)c1NC(=O)N1CCc2ccc(O)cc2C1,train,8,0,1,138295
neg,NEG-C005975,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1,train,5,0,1,470206
neg,NEG-C005976,CCc1onc(C)c1NC(=O)NC(C)c1ncc(C)s1,train,8,0,1,49289
neg,NEG-C005977,CCc1onc(C)c1NC(=O)NCC1CCc2ccccc2CC1,train,5,0,1,266742
neg,NEG-C005981,CCc1sc(C(=O)NC(C)c2ncn[nH]2)cc1C,train,8,0,1,29830
neg,NEG-C005982,CCc1sc(C(=O)NCc2nc(C)c(C(=O)O)s2)cc1C,train,5,0,1,66622
neg,NEG-C005984,CCn1/c(=N\N=c2\sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,train,5,0,1,211753
neg,NEG-C005985,CCn1[nH]c(C(=O)O)cc1=O,train,8,0,1,430714
neg,NEG-C005987,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O,train,6,0,1,546467
neg,NEG-C005988,CCn1c(=O)[nH]c2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc2c1=O,train,5,0,1,365803
neg,NEG-C005989,CCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(C(=O)NCc4ccc(F)cc4)cc3)ccc2c1=O,train,4,0,1,550155
neg,NEG-C005991,CCn1c(=O)[nH]c2cc(C(=O)O)ccc21,train,5,0,1,523
neg,NEG-C005992,CCn1c(=O)[nH]c2ccc(C(=O)O)cc21,train,5,0,1,546
neg,NEG-C005994,CCn1c(=O)c(-c2nc(-c3cccs3)no2)c(O)c2ccccc21,train,3,0,1,158041
neg,NEG-C005995,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21,train,5,0,1,525952
neg,NEG-C005998,CCn1c(=O)n(CC(=O)O)c2ccccc21,train,5,0,1,13248
neg,NEG-C005999,CCn1c(=O)n(CC)c2cc(NC3=C(C(N)=O)S(=O)(=O)c4ccccc43)ccc21,train,5,0,1,283463
neg,NEG-C006000,CCn1c(=S)[nH]c2scc(-c3ccc(C)cc3)c2c1=O,train,6,0,1,88138
neg,NEG-C006001,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,train,8,0,1,492604
neg,NEG-C006003,CCn1c(C)nnc1CN1CCCCC1CS(N)(=O)=O,train,5,0,1,33871
neg,NEG-C006005,CCn1c(CCc2ccccc2NS(=O)(=O)c2cc(F)ccc2F)nc2ccccc21,train,4,0,1,349742
neg,NEG-C006007,CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1,train,5,0,1,313858
neg,NEG-C006008,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,train,8,0,1,451402
neg,NEG-C006011,CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@@](C)(O)COC)nc21,train,8,0,1,226041
neg,NEG-C006012,CCn1c(N2CCC(c3nc(C(C)C)no3)CC2)nc2cc(C(=O)O)cnc21,train,5,0,1,266055
neg,NEG-C006014,CCn1c(NC(=O)COc2ccc(F)cc2F)nc2ccccc21,train,4,0,1,161618
neg,NEG-C006015,CCn1c(NCCCn2nc(C)cc2C)nc2cc(C(=O)O)cnc21,train,5,0,1,189064
neg,NEG-C006017,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1,train,5,0,1,522462
neg,NEG-C006018,CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1c[nH]c2ccccc12,train,8,0,1,336738
neg,NEG-C006020,CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(oc3ccccc32)c1=O,train,8,0,1,274384
neg,NEG-C006021,CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccnc1,train,5,0,1,169240
neg,NEG-C006022,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1,train,5,0,1,40651
neg,NEG-C006023,CCn1c(SCC(=O)Nc2nnc(-c3cccs3)s2)nnc1-c1cccs1,train,5,0,1,121777
neg,NEG-C006025,CCn1c(SCC(N)=O)nnc1C(NC(=O)c1cccc(C)c1)C(C)C,train,5,0,1,233953
neg,NEG-C006026,CCn1c(SCc2cccnc2)nnc1-c1c[nH]c2ccccc12,train,7,0,2,208055
neg,NEG-C006027,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,train,16,0,1,451138
neg,NEG-C006029,CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21,train,5,0,1,495862
neg,NEG-C006030,CCn1c2ccccc2c2cc(NC(=O)CCCC(=O)O)ccc21,train,8,0,1,252688
neg,NEG-C006033,CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(N)=NC3CCS(=O)(=O)CC3)cc2c1=O,train,5,0,1,333602
neg,NEG-C006034,CCn1cc(-c2noc(CNC(=O)c3cc(F)cc(F)c3)n2)cn1,train,8,0,1,85559
neg,NEG-C006035,CCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1,train,5,0,1,348011
neg,NEG-C006036,CCn1cc(/C=N/NC(=O)c2ccc(Br)cc2)cn1,train,5,0,1,39215
neg,NEG-C006037,CCn1cc(C(=O)N2CCCCC2CC(=O)O)c(C2CC2)n1,train,8,0,1,150625
neg,NEG-C006038,CCn1cc(C(=O)NC(=S)Nc2cccc(OC)c2)cn1,train,5,0,1,67085
neg,NEG-C006040,CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)c2cc3c(cc21)OCO3,train,5,0,1,331773
neg,NEG-C006041,CCn1cc(C(=O)Nc2cc(-c3ncco3)ccc2C)cn1,train,5,0,1,127883
neg,NEG-C006042,CCn1cc(C(=O)Nc2cc(OC)cc(OC)c2)c(S(=O)(=O)N2CCSCC2)n1,train,8,0,1,232030
neg,NEG-C006044,CCn1cc(C(=O)Nc2ccc(Br)c(C)c2)cn1,train,8,0,1,40849
neg,NEG-C006045,CCn1cc(C(=O)Nc2nnc(C)n2C2CC2)c(C(F)(F)F)n1,train,5,0,1,43245
neg,NEG-C006047,CCn1cc(C(=O)O)c(C(F)(F)F)n1,train,8,0,1,433153
neg,NEG-C006048,CCn1cc(C2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(C)n1,train,8,0,1,380796
neg,NEG-C006049,CCn1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)c(C)n1,train,8,0,1,228293
neg,NEG-C006050,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1,train,5,0,1,479338
neg,NEG-C006051,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1,train,4,0,1,535181
neg,NEG-C006052,CCn1cc(CC(=O)N2CCCC(c3ncc[nH]3)C2)nn1,train,5,0,1,76067
neg,NEG-C006053,CCn1cc(CNC(=O)CCCC2CCCCC2)c(=O)[nH]c1=O,train,5,0,1,196477
neg,NEG-C006054,CCn1cc(CNc2ncnc3c2CCC3)c(=O)[nH]c1=O,train,5,0,1,69671
neg,NEG-C006055,CCn1cc(Cl)c(C(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)n1,train,5,0,1,306490
neg,NEG-C006056,CCn1cc(Cl)c(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)n1,train,8,0,1,89618
neg,NEG-C006058,CCn1cc(Cl)cc1C(=O)O,train,4,0,1,433636
neg,NEG-C006062,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,train,5,0,1,457803
neg,NEG-C006063,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C,train,8,0,1,447269
neg,NEG-C006064,CCn1cc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)cn1,train,8,0,1,78704
neg,NEG-C006066,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)nc1C,train,5,0,1,508092
neg,NEG-C006067,CCn1cc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)nc1C,train,5,0,1,69376
neg,NEG-C006068,CCn1cc(S(=O)(=O)Nc2c(C)c(C)nn2C)cn1,train,8,0,1,18107
neg,NEG-C006069,CCn1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)n1,train,4,0,1,120163
neg,NEG-C006070,CCn1ccc(CC(=O)NC2CC(C(=O)O)c3ccccc32)n1,train,6,0,1,175401
neg,NEG-C006071,CCn1ccc(NC(=O)Nc2cccc(CCC(=O)O)c2)n1,train,5,0,1,100529
neg,NEG-C006073,CCn1cccc1-c1noc(CNC(=O)c2ccc3c(c2)OCO3)n1,train,5,0,1,165351
neg,NEG-C006074,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(N(C)C)c3)CC2)c1,train,5,0,1,300514
neg,NEG-C006075,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4ccno4)c3)CC2)c1,train,8,0,1,290800
neg,NEG-C006076,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4c3CCCC4)CC2)c1,train,4,0,1,324318
neg,NEG-C006077,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4ccccc34)CC2)c1,train,8,0,1,318461
neg,NEG-C006078,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ncccc3C)CC2)c1,train,4,0,1,191539
neg,NEG-C006079,CCn1cnc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)c1,train,6,0,1,367636
neg,NEG-C006081,CCn1cnc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc21,train,4,0,1,64502
neg,NEG-C006082,CCn1cnc2c1CCN(C(C)C(=O)Nc1ccc(C(N)=O)cc1)C2,train,5,0,1,229196
neg,NEG-C006083,CCn1cnc2cc(NS(=O)(=O)c3ccc(OC)c(F)c3)ccc21,train,4,0,1,126605
neg,NEG-C006084,CCn1cnnc1-c1ccc(C(=O)O)cc1,train,5,0,1,11625
neg,NEG-C006085,CCn1cnnc1C1CCCCN1C(=O)Cc1c[nH]c2ccccc12,train,6,0,1,262837
neg,NEG-C006088,CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1,train,5,0,1,462918
neg,NEG-C006089,CCn1cnnc1NC(=O)Cc1ccc(Cl)c(Cl)c1,train,2,0,1,23483
neg,NEG-C006092,CCn1nc(C(F)(F)F)c(C(=O)O)c1C(F)F,train,8,0,1,437887
neg,NEG-C006094,CCn1nc(C)c(C(=O)O)c1C(F)F,train,8,0,1,501442
neg,NEG-C006095,CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1,train,5,0,1,530375
neg,NEG-C006096,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,train,5,0,1,511666
neg,NEG-C006097,CCn1nc(C)c(NC(=O)c2cccc(I)c2)c1C,train,1,0,1,66302
neg,NEG-C006098,CCn1nc(C)c(S(=O)(=O)N2CCc3cc(C(=O)O)ccc32)c1C,train,8,0,1,139240
neg,NEG-C006099,CCn1nc(C)c(S(=O)(=O)NCCc2cnoc2)c1C,train,5,0,1,31661
neg,NEG-C006101,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,train,4,0,1,535148
neg,NEG-C006102,CCn1nc(C)cc1C(=O)N1CCC2(CC1)CC2C(=O)O,train,8,0,1,108573
neg,NEG-C006103,CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)Nc2ccccn2)c1,train,5,0,1,250143
neg,NEG-C006104,CCn1nc(C)cc1C(=O)Nc1ccccc1C(=O)N1CCC(C(N)=O)CC1,train,8,0,1,295580
neg,NEG-C006105,CCn1nc(C)cc1C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1,train,8,0,1,94469
neg,NEG-C006106,CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21,train,8,0,1,420629
neg,NEG-C006107,CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCO)c21,train,5,0,1,417229
neg,NEG-C006108,CCn1nc(C)cc1C(=O)Nc1nc2ccc(OC)cc2s1,train,5,0,1,94042
neg,NEG-C006109,CCn1nc(C)cc1C(=O)O,train,5,0,1,557646
neg,NEG-C006110,CCn1nc(C2CC2)cc1C(=O)O,train,5,0,1,440928
neg,NEG-C006113,CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,train,6,0,1,419986
neg,NEG-C006116,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2,train,8,0,1,523880
neg,NEG-C006117,CCn1ncc(/C=N/NC(=O)c2cc(Cl)ccc2OC)c1C,train,3,0,1,95367
neg,NEG-C006118,CCn1ncc(/C=N/NC(=O)c2cccc(Br)c2)c1C,train,5,0,1,62722
neg,NEG-C006120,CCn1ncc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C,train,8,0,1,46069
neg,NEG-C006121,CCn1ncc(C(=O)O)c1C(F)(F)F,train,8,0,1,433161
neg,NEG-C006122,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,train,5,0,1,523867
neg,NEG-C006123,CCn1ncc(Cl)c1C(=O)O,train,5,0,1,430056
neg,NEG-C006124,CCn1ncc(Cl)c1CC(=O)O,train,5,0,1,434084
neg,NEG-C006125,CCn1ncc2c(C(=O)O)cc(C)nc21,train,8,0,1,1445
neg,NEG-C006126,CCn1ncc2cc(C(=O)NC3CCC4(CCOCC4)CC3)c(C)nc21,train,5,0,1,299174
neg,NEG-C006127,CCn1ncc2cc(C(=O)O)c(C)nc21,train,5,0,1,1458
neg,NEG-C006129,CCn1nccc1C(=O)NC1CCN(c2nc3c(s2)c(C)nn3-c2ccc(F)cc2)CC1,train,8,0,1,337310
neg,NEG-C006130,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,train,12,0,2,458449
neg,NEG-C006131,CCn1nccc1C(=O)Nc1cc(-c2cc3c(OC)cccc3n2CC)[nH]n1,train,8,0,1,288148
neg,NEG-C006133,CCn1nccc1C(=O)Nc1nc2c(Cl)cccc2s1,train,8,0,1,36607
neg,NEG-C006135,CCn1nccc1CN(CCO)c1ncnc2onc(C)c12,train,5,0,1,72596
neg,NEG-C006136,CCn1nccc1NS(=O)(=O)c1cnn2c1OCC(C)(C)C2,train,5,0,1,50612
neg,NEG-C006137,CCn1nccc1S(=O)(=O)N1c2ccccc2CC1C(=O)O,train,8,0,1,64288
neg,NEG-C006138,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,train,8,0,1,509258
neg,NEG-C006139,CCn1ncn2cc(S(=O)(=O)Nc3cccc(C)c3C)cc2c1=O,train,4,0,1,135944
neg,NEG-C006140,CCn1nnc(C(=O)O)c1C(F)(F)F,train,5,0,1,429802
neg,NEG-C006145,CCn1nnc2c(N3CCN(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)ncnc21,train,8,0,1,216009
neg,NEG-C006146,CCn1nncc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O,train,5,0,1,97306
neg,NEG-C006147,CCn1nncc1C(=O)NC(C)c1ccc(OC(C)C)cc1,train,8,0,1,148858
neg,NEG-C006150,CCn1nnnc1-c1cccc(NC(=O)c2cnc3n2CCCC3)c1,train,8,0,1,177794
neg,NEG-C006152,CCn1nnnc1NCc1ccc(OCc2cccs2)cc1,train,5,0,1,97569
neg,NEG-C006153,CCn1nnnc1NCc1cccc(OCc2ccc(C)cc2)c1,train,3,0,1,221991
neg,NEG-C006154,CN(/N=C/c1ccc(O)c(O)c1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1,train,5,0,1,362442
neg,NEG-C006159,CN(C(=O)CNC(=O)/C=C/c1cccc(Cl)c1)C1CCS(=O)(=O)CC1,train,5,0,1,182151
neg,NEG-C006160,CN(C(=O)COc1ccccc1)C(c1ccccc1)c1c[nH]c2ccccc12,train,5,0,1,363667
neg,NEG-C006161,CN(C(=O)Cn1cnc2c(nnn2-c2ccc(OC(F)(F)F)cc2)c1=O)c1ccccc1,train,5,0,1,274599
neg,NEG-C006162,CN(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)C1CCOCC1,train,6,0,1,298098
neg,NEG-C006165,CN(C(=O)OC(C)(C)C)[C@@H](C(=O)O)c1ccccc1,train,5,0,1,74714
neg,NEG-C006166,CN(C(=O)OC(C)(C)C)[C@H](Cc1ccccc1)C(=O)O,train,8,0,1,109526
neg,NEG-C006168,CN(C(=O)c1[nH]c(=O)[nH]c(=O)c1N)C1CCCCC1,train,5,0,1,31641
neg,NEG-C006169,CN(C(=O)c1cc(C2CC2)[nH]n1)C1CN(c2cc3c(nn2)CCC3)C1,train,5,0,1,226277
neg,NEG-C006170,CN(C(=O)c1ccc(-c2nn[nH]n2)cn1)C1CCC1,train,5,0,1,27138
neg,NEG-C006172,CN(C(=O)c1cccc(NC(=O)Nc2ccccc2)c1)c1ccccc1,train,8,0,1,306996
neg,NEG-C006173,CN(C(=O)c1cccc(NC(=O)c2ccccc2)c1)C1CCCCC1,train,4,0,1,317469
neg,NEG-C006174,CN(C(=O)c1ccccc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1F,train,4,0,1,373276
neg,NEG-C006175,CN(C(=O)c1ccccc1-c1ccccc1C(=O)O)c1ccccc1,train,8,0,1,304582
neg,NEG-C006176,CN(C(=O)c1ccccc1[N+](=O)[O-])C(c1cccs1)c1c[nH]c2ccccc12,train,5,0,1,304313
neg,NEG-C006179,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1ccsc1,train,5,0,1,36744
neg,NEG-C006181,CN(C(C)(C)C(=O)O)S(=O)(=O)c1cccs1,train,5,0,1,442295
neg,NEG-C006182,CN(C(C)(C)C(=O)O)S(=O)(=O)c1ccnn1C,train,5,0,1,442715
neg,NEG-C006183,CN(C)C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1,train,9,0,1,405645
neg,NEG-C006184,CN(C)C(=O)C1(C(=O)O)CC1,train,4,0,1,431445
neg,NEG-C006185,CN(C)C(=O)C1(CNC(=O)c2cc(C(=O)O)[nH]n2)CCCC1,train,8,0,1,75953
neg,NEG-C006188,CN(C)C(=O)CN1CCC(NC(=O)c2ccnnc2)CC1,train,8,0,1,77122
neg,NEG-C006189,CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1,train,12,0,1,287890
neg,NEG-C006191,CN(C)C(=O)Cc1ccc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)cc1,train,5,0,1,363900
neg,NEG-C006192,CN(C)C(=O)Cc1ccc(NS(=O)(=O)Cc2cc(F)cc(F)c2)cc1,train,8,0,1,170540
neg,NEG-C006194,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1,train,5,0,1,468198
neg,NEG-C006195,CN(C)C(=O)N1CCC(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)CC1,train,8,0,1,290570
neg,NEG-C006196,CN(C)C(=O)N1CCC(CNC(=O)Nc2c(F)cccc2F)CC1,train,8,0,1,147900
neg,NEG-C006199,CN(C)C(=O)N1CCN(C(=O)Cc2[nH]nc3ccccc23)C(C)(C)C1,train,8,0,1,233704
neg,NEG-C006200,CN(C)C(=O)Nc1ccc(C(=O)O)c(Cl)c1,train,8,0,1,1140
neg,NEG-C006201,CN(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1,train,4,0,1,1148
neg,NEG-C006202,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,train,5,0,1,502424
neg,NEG-C006204,CN(C)C(=O)c1cc(NC(=O)N2CC(N(C)C)C2)ccn1,train,8,0,1,77150
neg,NEG-C006205,CN(C)C(=O)c1cc(NC(=O)NC2(C)CCOC2)ccn1,train,7,0,1,75863
neg,NEG-C006206,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NCc1ccncc1)C2,train,2,0,1,220867
neg,NEG-C006207,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)Nc1ccc3c(c1)OCO3)C2,train,8,0,1,253263
neg,NEG-C006209,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n1C1CCCC1,train,5,0,1,420612
neg,NEG-C006211,CN(C)C(=O)c1ccc(C(=O)Nc2cnn(CC3CC3)c2)cc1,train,8,0,1,180816
neg,NEG-C006212,CN(C)C(=O)c1ccc(S(=O)(=O)NC(=O)C2C(C)(C)C2(C)C)cc1,train,8,0,1,192993
neg,NEG-C006214,CN(C)C(=O)c1cccc(C(=O)NC2CC(S(=O)(=O)c3ccccc3)C2)c1,train,5,0,1,287181
neg,NEG-C006215,CN(C)C(=O)c1cccc(CCNC2CCCc3ccc(S(N)(=O)=O)cc32)c1,train,5,0,1,323030
neg,NEG-C006216,CN(C)C(=O)c1cccc(NC(=O)NC2COc3ccccc32)c1,train,5,0,1,213536
neg,NEG-C006218,CN(C)C(=O)c1cccnc1N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1,train,7,0,1,335579
neg,NEG-C006219,CN(C)C(=O)c1csc(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)c1,train,5,0,1,228722
neg,NEG-C006220,CN(C)C(=O)c1nnn(-c2ccc(NC(=O)CC3CCCC3)cc2)n1,train,8,0,1,189104
neg,NEG-C006221,CN(C)C(CNC(=O)Nc1ccc(Cl)cc1)c1cccs1,train,5,0,1,98455
neg,NEG-C006222,CN(C)C(CNS(=O)(=O)c1cc(C(=O)O)cc2c1CCC2)c1ccccc1,train,8,0,1,292572
neg,NEG-C006223,CN(C)C(CNc1ncnc2cnccc12)c1csc2ccccc12,train,8,0,1,250410
neg,NEG-C006224,CN(C)C(N)=NCCC[C@H](N)C(=O)O,train,4,0,1,436581
neg,NEG-C006225,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1,train,5,0,1,244600
neg,NEG-C006226,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,train,26,0,1,366080
neg,NEG-C006227,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N[C@@]2(C)CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1,train,5,0,1,554172
neg,NEG-C006228,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1,train,8,0,1,408377
neg,NEG-C006229,CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1,train,3,0,1,398279
neg,NEG-C006230,CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1,train,5,0,1,408397
neg,NEG-C006231,CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1,train,5,0,1,398661
neg,NEG-C006234,CN(C)CC(Cc1ccccc1)NS(=O)(=O)c1ccc(C#N)cc1,train,8,0,1,220787
neg,NEG-C006235,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,train,5,0,1,485137
neg,NEG-C006236,CN(C)CCCN(C(=O)c1ccno1)c1nc2ccc(F)cc2s1,train,3,0,1,130624
neg,NEG-C006237,CN(C)CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,272951
neg,NEG-C006239,CN(C)CCCNCCCNc1cc(=O)oc2ccccc12,train,6,0,1,194313
neg,NEG-C006241,CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCCC2,train,8,0,1,341883
neg,NEG-C006242,CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,train,5,0,1,375911
neg,NEG-C006244,CN(C)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccc2c(c1)OCO2,train,8,0,1,334288
neg,NEG-C006245,CN(C)CCN1C(=O)c2cccc3cc(NC(N)=O)cc(c23)C1=O,train,5,0,1,172479
neg,NEG-C006246,CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CC/C4=N/O)c(-c3ccncc3)[nH]2)cc1,train,5,0,1,392047
neg,NEG-C006250,CN(C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1,train,8,0,1,401675
neg,NEG-C006251,CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1,train,5,0,1,139306
neg,NEG-C006252,CN(C)Cc1nc(C(C)(C)NC(=O)c2cc3ccc(Br)cc3[nH]2)no1,train,8,0,1,178313
neg,NEG-C006253,CN(C)Cc1noc2ccc(NC(=O)NCCc3ccccc3)cc12,train,8,0,1,260044
neg,NEG-C006254,CN(C)Cc1noc2ccc(NC(=O)Nc3c(F)cccc3F)cc12,train,16,0,2,163822
neg,NEG-C006255,CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1,train,10,0,1,409531
neg,NEG-C006256,CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccccc1,train,5,0,1,138907
neg,NEG-C006257,CN(C)S(=O)(=O)N1CCC(CNC(=O)Nc2ccccc2)CC1,train,4,0,1,113919
neg,NEG-C006258,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,train,6,0,1,468783
neg,NEG-C006260,CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1,train,8,0,1,213000
neg,NEG-C006261,CN(C)S(=O)(=O)c1cc(C(=O)O)n(C)c1,train,5,0,1,435823
neg,NEG-C006262,CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl,train,1,0,1,2314
neg,NEG-C006263,CN(C)S(=O)(=O)c1ccc(-c2nnc(C(=O)NCc3ccc(C(F)(F)F)cc3)o2)cc1,train,5,0,1,243242
neg,NEG-C006264,CN(C)S(=O)(=O)c1ccc(C(=O)NC2CCC(=O)NC2=O)cc1,train,8,0,1,69503
neg,NEG-C006265,CN(C)S(=O)(=O)c1ccc(C(=O)NCCCc2ccccc2)o1,train,4,0,1,142952
neg,NEG-C006266,CN(C)S(=O)(=O)c1ccc(C(=O)NCCOc2ccc(-c3ccc(F)cc3)nn2)cc1,train,3,0,1,310740
neg,NEG-C006267,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccn2)cc1,train,5,0,1,96767
neg,NEG-C006269,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cc1,train,5,0,1,315941
neg,NEG-C006270,CN(C)S(=O)(=O)c1ccc(C(=O)O)cc1Cl,train,5,0,1,439366
neg,NEG-C006271,CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCCCC3)C2c2cccnc2)cc1,train,6,0,1,380113
neg,NEG-C006272,CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1,train,8,0,1,353565
neg,NEG-C006274,CN(C)S(=O)(=O)c1ccc(NCc2ccccc2)nc1,train,5,0,1,68791
neg,NEG-C006275,CN(C)S(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1,train,8,0,1,60937
neg,NEG-C006276,CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2,train,5,0,1,256479
neg,NEG-C006277,CN(C)S(=O)(=O)c1cccc(C(=O)O)c1,train,8,0,1,440744
neg,NEG-C006278,CN(C)S(=O)(=O)c1cccc(NC(=O)Cc2ccc(F)cn2)c1,train,8,0,1,92954
neg,NEG-C006280,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4C[C@H]3C[C@@H]12,train,3,0,1,394314
neg,NEG-C006281,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12,train,18,0,1,310211
neg,NEG-C006282,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,train,16,0,1,335373
neg,NEG-C006285,CN(C)[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,8,0,1,182577
neg,NEG-C006286,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,train,4,0,1,493257
neg,NEG-C006287,CN(C)[C@H]1CCCC[C@@H]1NC(=S)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,8,0,1,227001
neg,NEG-C006288,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,train,8,0,1,493237
neg,NEG-C006289,CN(C)c1cc(C(=O)O)c2ccccc2n1,train,4,0,1,24056
neg,NEG-C006290,CN(C)c1cc(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)ccn1,train,10,0,1,320482
neg,NEG-C006293,CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,train,10,0,1,553553
neg,NEG-C006294,CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1,train,4,0,1,354458
neg,NEG-C006295,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,train,8,0,1,547790
neg,NEG-C006296,CN(C)c1ccc(C(=O)NCC2(O)CCOCC2)cn1,train,5,0,1,76771
neg,NEG-C006298,CN(C)c1ccc(C(=O)Nc2cc(-c3cccs3)no2)cc1,train,8,0,1,124074
neg,NEG-C006299,CN(C)c1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1,train,3,0,1,253651
neg,NEG-C006301,CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)c4cccnc4C3=O)c2)cc1,train,5,0,1,544626
neg,NEG-C006303,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,train,4,0,1,475185
neg,NEG-C006304,CN(C)c1cccc(C(=O)NCc2cc(-c3cccnc3)nn2C)c1,train,4,0,1,256951
neg,NEG-C006305,CN(C)c1cccc(C(=O)N[C@@H](CO)C(=O)O)c1,train,5,0,1,29485
neg,NEG-C006306,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1,train,5,0,1,466926
neg,NEG-C006307,CN(C)c1cccc(S(=O)(=O)N2CCC(F)(F)C(C(=O)O)C2)c1,train,5,0,1,71014
neg,NEG-C006308,CN(C)c1cccc(S(=O)(=O)N2CCCC(n3cc(C(=O)O)cn3)C2)c1,train,8,0,1,188812
neg,NEG-C006310,CN(C)c1cccc2c(S(=O)(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)cccc12,train,5,0,1,343569
neg,NEG-C006311,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,train,5,0,1,547590
neg,NEG-C006313,CN(C)c1cncc(OC2CCN(C(=O)c3ccc4[nH]ccc4c3)C2)n1,train,5,0,1,257243
neg,NEG-C006314,CN(C)c1n[nH]c(CNS(=O)(=O)c2sccc2Cl)n1,train,5,0,1,440871
neg,NEG-C006315,CN(C)c1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,train,7,0,1,30695
neg,NEG-C006316,CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O,train,5,0,1,376980
neg,NEG-C006317,CN(C)c1nc(N)nc(CSc2nnc(CCc3ccccc3O)n2-c2ccccc2)n1,train,8,0,1,338628
neg,NEG-C006318,CN(C)c1nc(N2CCCC2)ncc1NC(=O)COc1ccccc1,train,2,0,1,229330
neg,NEG-C006319,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,train,6,0,1,463342
neg,NEG-C006320,CN(C)c1nc(N2CCOCC2)ncc1NC(=O)Nc1ccccc1,train,8,0,1,189082
neg,NEG-C006323,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CC(=O)O,train,4,0,1,20338
neg,NEG-C006324,CN(C)c1nc2ccc(NC(=O)c3cncc(N4CCOCC4)c3)cc2[nH]1,train,5,0,1,534945
neg,NEG-C006327,CN(C)c1ncc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cn1,train,6,0,1,40007
neg,NEG-C006328,CN(C)c1ncccc1C(=O)NC[C@H]1CC[C@@H](c2nc(C3CC3)n[nH]2)O1,train,5,0,1,232419
neg,NEG-C006330,CN(C)c1ncnc2c1cc(C(=O)O)n2C,train,5,0,1,2705
neg,NEG-C006332,CN(C1CCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cccc(Br)c2)cc1,train,6,0,1,254678
neg,NEG-C006333,CN(C1CCCCC1)C(c1cnn(C)c1)c1sc2ncnn2c1O,train,5,0,1,149844
neg,NEG-C006334,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1,train,5,0,1,464514
neg,NEG-C006335,CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1,train,8,0,1,358812
neg,NEG-C006336,CN(C1CCN(c2ccc(C#N)nc2)C1)S(=O)(=O)Cc1ccccc1,train,5,0,1,218881
neg,NEG-C006337,CN(C1CCc2ccccc21)S(=O)(=O)c1ccc(C(=O)O)cc1,train,8,0,1,169614
neg,NEG-C006338,CN(C1CN(c2ccc(C3CC3)nn2)C1)S(=O)(=O)Cc1cccc(C(F)(F)F)c1,train,8,0,1,255099
neg,NEG-C006339,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,train,8,0,1,402134
neg,NEG-C006340,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,train,8,0,1,402086
neg,NEG-C006343,CN(CC(=O)NC1CC1)C(=O)C1CCN(c2noc3ccc(Cl)cc23)CC1,train,5,0,1,261322
neg,NEG-C006344,CN(CC(=O)NC1CCC(Oc2ncccn2)CC1)S(C)(=O)=O,train,5,0,1,78419
neg,NEG-C006346,CN(CC(=O)NCCSc1nncn1C)c1nc2c(F)cccc2s1,train,5,0,1,95965
neg,NEG-C006347,CN(CC(=O)NCc1ccc(OC(F)(F)F)cc1)c1nc2ccccc2s1,train,8,0,1,203581
neg,NEG-C006348,CN(CC(=O)NCc1ccncc1)c1nc2c(Cl)cccc2s1,train,5,0,1,122846
neg,NEG-C006349,CN(CC(=O)Nc1cc(F)cc(F)c1)C(=O)C1CC1C(=O)O,train,7,0,1,60696
neg,NEG-C006350,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,train,8,0,1,512422
neg,NEG-C006351,CN(CC(=O)Nc1cnn(CC2CCOCC2)c1)S(C)(=O)=O,train,8,0,1,53164
neg,NEG-C006352,CN(CC(=O)O)C(=O)C1(c2ccccc2)CCCC1,train,5,0,1,104541
neg,NEG-C006353,CN(CC(=O)O)C(=O)c1cccc(C(F)(F)F)c1,train,8,0,1,503487
neg,NEG-C006354,CN(CC(=O)O)C1CCS(=O)(=O)C1,train,5,0,1,558122
neg,NEG-C006355,CN(CC(=O)O)S(=O)(=O)c1cc(F)ccc1OC(F)F,train,5,0,1,165
neg,NEG-C006356,CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)cc1,train,5,0,1,502663
neg,NEG-C006357,CN(CC(=O)O)S(=O)(=O)c1ccc(C(F)(F)F)nc1,train,8,0,1,446138
neg,NEG-C006359,CN(CC(=O)O)c1ccc(Cl)cn1,train,3,0,1,438721
neg,NEG-C006360,CN(CC(=O)O)c1cnccn1,train,4,0,1,434282
neg,NEG-C006361,CN(CC(=O)O)c1nc2ccccc2s1,train,8,0,1,454
neg,NEG-C006362,CN(CC(=O)O)c1ncc(-c2nnnn2-c2ccccc2)c(-c2ccc(Cl)cc2)n1,train,8,0,1,275221
neg,NEG-C006363,CN(CC1(O)CCC1)C(=O)c1cc(Br)cc2[nH]cnc12,train,8,0,1,65047
neg,NEG-C006364,CN(CC1(O)CCCC1)C(=O)NC1CC(c2ccc(F)c(Cl)c2)C1,train,5,0,1,230097
neg,NEG-C006365,CN(CC1(O)CCCC1)C(=O)c1cc(C(N)=O)c[nH]1,train,8,0,1,50125
neg,NEG-C006366,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1cn[nH]c1C1CCOC1,train,5,0,1,300022
neg,NEG-C006367,CN(CC1CC1)C(=O)Nc1ccc(Cl)c2cn[nH]c12,train,5,0,1,42937
neg,NEG-C006368,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3sccc3c2)cc1,train,4,0,1,313261
neg,NEG-C006369,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,train,5,0,1,543971
neg,NEG-C006375,CN(CCC(=O)O)C(=O)c1ccsc1C(F)(F)F,train,8,0,1,142
neg,NEG-C006377,CN(CCC(=O)O)S(=O)(=O)c1cc2oc(=O)[nH]c2cc1Cl,train,5,0,1,11250
neg,NEG-C006379,CN(CCCC(=O)O)C(=O)COc1ccc(F)cc1Cl,train,8,0,1,42862
neg,NEG-C006380,CN(CCCC(=O)O)C(=O)c1ncnc2[nH]ccc12,train,8,0,1,27013
neg,NEG-C006381,CN(CCCNC(=O)c1ccc2c(c1)NC(=O)C1CCCCN21)C1CCCCC1,train,5,0,1,360785
neg,NEG-C006385,CN(CCNS(C)(=O)=O)C(=O)c1ccc(F)cc1,train,5,0,1,16264
neg,NEG-C006387,CN(CCO)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC([C@@H](O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F,train,6,0,1,422419
neg,NEG-C006388,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,train,23,0,1,529610
neg,NEG-C006389,CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1,train,8,0,1,405671
neg,NEG-C006390,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,train,16,0,1,270373
neg,NEG-C006391,CN(CCOc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1,train,8,0,1,514717
neg,NEG-C006393,CN(CCc1ccc(Cl)c(Cl)c1)CC(O)COc1ccc(NS(C)(=O)=O)cc1,train,5,0,1,263657
neg,NEG-C006394,CN(CCc1ccc(Nc2ncc(-c3cccnc3)s2)cc1)Cc1ccccc1,train,4,0,1,365874
neg,NEG-C006395,CN(CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)C(=O)c1ccccc1,train,5,0,1,398421
neg,NEG-C006396,CN(CCn1cccn1)C(=O)c1cccc2[nH]c(C(F)F)nc12,train,8,0,1,89698
neg,NEG-C006398,CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1,train,8,0,1,366770
neg,NEG-C006400,CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(-c2ccc(F)cc2)o1,train,4,0,1,328662
neg,NEG-C006401,CN(Cc1cc(Cl)cn1C)C(=O)c1ccc2[nH]c(=O)n(C)c2c1,train,8,0,1,129824
neg,NEG-C006402,CN(Cc1cc2ccccc2[nH]1)C(=O)C1CC(=O)N(c2c(F)cccc2F)C1,train,8,0,1,306537
neg,NEG-C006403,CN(Cc1cc2ccccc2[nH]1)C(=O)c1cnccc1Oc1ccccc1,train,5,0,1,330439
neg,NEG-C006405,CN(Cc1ccc(C(=O)O)cc1)C(=O)CN1CCCCC1=O,train,5,0,1,142748
neg,NEG-C006406,CN(Cc1ccc(C(=O)O)cc1)S(=O)(=O)CC1CC1,train,5,0,1,47982
neg,NEG-C006407,CN(Cc1ccc(Cl)cc1)C(=O)CCc1nc(-c2ncn[nH]2)no1,train,5,0,1,89605
neg,NEG-C006410,CN(Cc1ccc(O)cc1)C(=O)CC(NC(=O)c1ccccc1)c1ccccc1,train,5,0,1,365293
neg,NEG-C006413,CN(Cc1cccc(O)c1)C(=O)CCc1c[nH]c2ccccc12,train,8,0,1,252136
neg,NEG-C006414,CN(Cc1ccccc1)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1N)C(C)(C)C,train,5,0,1,327176
neg,NEG-C006417,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,train,8,0,1,340971
neg,NEG-C006418,CN(Cc1ccccc1)S(=O)(=O)c1ccc2[nH]c(=O)oc2c1,train,8,0,1,88065
neg,NEG-C006419,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1,train,8,0,1,456480
neg,NEG-C006420,CN(Cc1ccccc1F)C(=O)Cn1cnc(C#N)n1,train,5,0,1,38326
neg,NEG-C006421,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,train,5,0,1,472813
neg,NEG-C006423,CN(Cc1ccco1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1,train,8,0,1,243512
neg,NEG-C006426,CN(Cc1ccn[nH]1)C(=O)CCC(=O)NC1CCCC1,train,5,0,1,78041
neg,NEG-C006428,CN(Cc1ccncc1)C(=O)c1csc(-c2ncn[nH]2)n1,train,5,0,1,38990
neg,NEG-C006430,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,train,32,0,1,288238
neg,NEG-C006432,CN(Cc1nc(C(=O)O)co1)C1CCCN(c2ccccc2)C1,train,3,0,1,183179
neg,NEG-C006433,CN(Cc1ncn[nH]1)C(=O)C1CCC(F)(F)CC1,train,8,0,1,17184
neg,NEG-C006434,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,train,5,0,1,514408
neg,NEG-C006435,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,train,8,0,1,507357
neg,NEG-C006436,CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1,train,8,0,1,254103
neg,NEG-C006437,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,train,5,0,1,486724
neg,NEG-C006440,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1ccnn1C1CCC1,train,8,0,1,458358
neg,NEG-C006442,CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1,train,13,0,1,374319
neg,NEG-C006443,CN(c1ccc(O)cc1)S(=O)(=O)c1cccs1,train,5,0,1,12263
neg,NEG-C006444,CN(c1cccc(CCC(=O)O)c1)S(=O)(=O)c1cnn(C2CCOCC2)c1,train,4,0,1,228746
neg,NEG-C006445,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,train,16,0,1,538252
neg,NEG-C006449,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O,train,5,0,1,548935
neg,NEG-C006452,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1,train,5,0,1,486194
neg,NEG-C006454,CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,train,16,0,1,366397
neg,NEG-C006456,CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,train,5,0,1,53098
neg,NEG-C006458,CN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc21,train,8,0,1,281224
neg,NEG-C006459,CN1C(=O)C(C)(C)COc2cc(NC(=O)c3cccc(F)c3)ccc21,train,8,0,1,248787
neg,NEG-C006462,CN1C(=O)C(Cc2ccc3ccccc3c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21,train,5,0,1,390689
neg,NEG-C006463,CN1C(=O)C(F)=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)NCc5nc6ncccc6[nH]5)CC[C@H]4[C@@H]3CC[C@@H]12,train,8,0,1,395268
neg,NEG-C006464,CN1C(=O)C(c2c(-c3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c2ccccc21,train,6,0,1,349361
neg,NEG-C006466,CN1C(=O)CC(C(=O)Nc2ccncc2)C1c1ccc(F)cc1,train,8,0,1,164096
neg,NEG-C006467,CN1C(=O)CC(C(=O)O)C1c1ccc(Cl)c(F)c1,train,8,0,1,22251
neg,NEG-C006468,CN1C(=O)CC(C(=O)O)C1c1ccc(F)cc1,train,4,0,1,23795
neg,NEG-C006469,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1,train,6,0,1,449277
neg,NEG-C006470,CN1C(=O)CC(C(=O)O)C1c1ccccc1,train,6,0,1,25786
neg,NEG-C006471,CN1C(=O)CC(C(=O)O)C1c1ccnn1C,train,8,0,1,3297
neg,NEG-C006472,CN1C(=O)CC(C(=O)O)C1c1cnn(C)c1,train,8,0,1,3289
neg,NEG-C006473,CN1C(=O)CC(C)(C(=O)O)c2ccccc21,train,5,0,1,25781
neg,NEG-C006474,CN1C(=O)CC(NS(=O)(=O)Cc2ccccc2Cl)C1=O,train,5,0,1,25062
neg,NEG-C006476,CN1C(=O)CCC(C(=O)O)C1c1ccccc1,train,7,0,1,44098
neg,NEG-C006480,CN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C,train,8,0,1,16373
neg,NEG-C006481,CN1C(=O)CCc2cc(C(=O)NCC3(c4ccc(Cl)cc4)CCOCC3)ccc21,train,4,0,1,354351
neg,NEG-C006482,CN1C(=O)CCc2cc(NC(=O)COc3ccc(F)cc3)ccc21,train,8,0,1,206365
neg,NEG-C006486,CN1C(=O)CCc2cc(NC(=O)c3cccc4ccccc34)ccc21,train,8,0,1,305357
neg,NEG-C006488,CN1C(=O)CCc2ccc(C(=O)O)cc21,train,5,0,1,11952
neg,NEG-C006490,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,train,23,0,1,470675
neg,NEG-C006491,CN1C(=O)C[C@H](C(=O)NCc2cccnc2N2CCOCC2)[C@H]1c1nccn1C,train,5,0,1,297159
neg,NEG-C006492,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,train,8,0,1,515846
neg,NEG-C006493,CN1C(=O)Cc2cc(NC(=O)c3cccc(Br)c3)ccc21,train,5,0,1,118267
neg,NEG-C006494,CN1C(=O)Cc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,train,8,0,1,157719
neg,NEG-C006495,CN1C(=O)Cc2cc(NS(=O)(=O)C3CCCCC3)ccc21,train,5,0,1,459541
neg,NEG-C006496,CN1C(=O)Cc2cc(NS(=O)(=O)Cc3ccc(F)cc3)ccc21,train,8,0,1,123527
neg,NEG-C006497,CN1C(=O)Cc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)ccc21,train,5,0,1,318659
neg,NEG-C006498,CN1C(=O)Cc2cc(S(=O)(=O)N3CCCC3C(=O)O)ccc21,train,8,0,1,66856
neg,NEG-C006500,CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(CO)c1ccccc1,train,5,0,1,532443
neg,NEG-C006501,CN1C(=O)NC(Cc2c[nH]c3c(Cl)cccc23)C1=O,train,3,0,1,37853
neg,NEG-C006502,CN1C(=O)NC2(CCN(C(=O)Nc3cccc(C(=O)N4CCc5ccccc54)c3)CC2)C1=O,train,5,0,1,366711
neg,NEG-C006503,CN1C(=O)NC2(CCN(C(=O)c3cc(C#N)cc(N(C)C)c3)CC2)C1=O,train,6,0,1,222279
neg,NEG-C006504,CN1C(=O)NC2(CCN(C(=O)c3ccc4c(c3)ncn4C)C2)C1=O,train,5,0,1,131931
neg,NEG-C006505,CN1C(=O)NC2(CCN(C(=O)c3ccc4ncsc4c3)CC2)C1=O,train,8,0,1,128347
neg,NEG-C006507,CN1C(=O)NC2c3ccccc3OC13CCCS(=O)(=O)C23,train,5,0,1,66714
neg,NEG-C006509,CN1C(=O)N[C@H](Cc2c[nH]c3c(Cl)cccc23)C1=O,train,5,0,1,37848
neg,NEG-C006510,CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21,train,5,0,1,280610
neg,NEG-C006511,CN1C(=O)[C@@]23C[C@]4([C@]56C[C@@]78SS[C@@](CO)(C(=O)N7[C@H]5Nc5ccccc56)N(C)C8=O)c5ccccc5N[C@@H]4N2C(=O)[C@]1(CO)SS3,train,5,0,1,405537
neg,NEG-C006512,CN1C(=O)c2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2CC1(C)C(=O)NC1CCCCCC1,train,8,0,1,381849
neg,NEG-C006513,CN1C(=O)c2cc(S(=O)(=O)NC3CCCCCC3)ccc2Oc2cccnc21,train,5,0,1,290005
neg,NEG-C006515,CN1C(=O)c2ccc(NC(=O)c3ccc(Br)o3)cc2C1=O,train,5,0,1,80390
neg,NEG-C006519,CN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)ccc1c23,train,16,0,1,348671
neg,NEG-C006521,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,train,7,0,1,491527
neg,NEG-C006522,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4nccs4)ccc1c23,train,8,0,1,82824
neg,NEG-C006523,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2,train,5,0,1,497365
neg,NEG-C006524,CN1C(=O)c2ccccc2NC(=O)[C@]12O[C@@H]2c1cccc(O)c1,train,8,0,1,159785
neg,NEG-C006526,CN1C(=O)c2cccnc2Sc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,train,6,0,1,273678
neg,NEG-C006527,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,train,13,0,1,512530
neg,NEG-C006528,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,train,13,0,1,35859
neg,NEG-C006530,CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,train,12,0,1,439879
neg,NEG-C006533,CN1CC(=O)N2[C@H](c3c[nH]c4ccc(Cl)cc34)c3cc4c(cc3C[C@H]2C1=O)OCO4,train,5,0,1,328962
neg,NEG-C006537,CN1CC(CCNC(=O)Nc2cnn(-c3ccncc3)c2)CC1=O,train,4,0,1,144308
neg,NEG-C006538,CN1CC(O)=C(c2ccccc2Oc2ccc(Cl)cc2)C1=O,train,8,0,1,159015
neg,NEG-C006540,CN1CC=C(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3CC(F)(F)F)CC1,train,5,0,1,174499
neg,NEG-C006541,CN1CCC(C2CCN(C(=O)NCc3nc(-c4ccc(F)cc4)n[nH]3)C2)CC1,train,5,0,1,297750
neg,NEG-C006542,CN1CCC(CCNC(=O)c2ccc3c(c2)NC(=O)CNC3=O)CC1,train,5,0,1,231591
neg,NEG-C006543,CN1CCC(CNC(=O)CNC(=O)c2ccc3ccccc3c2)CC1,train,8,0,1,294699
neg,NEG-C006544,CN1CCC(CNC(=O)c2cc(=O)[nH]cn2)C1=O,train,5,0,1,16024
neg,NEG-C006545,CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1,train,5,0,1,286405
neg,NEG-C006546,CN1CCC(COc2cnc(-c3cccc(CO)c3)nc2)CC1,train,5,0,1,227548
neg,NEG-C006549,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O,train,5,0,1,513222
neg,NEG-C006550,CN1CCC(NS(=O)(=O)c2cccnc2C(F)(F)F)CC1,train,4,0,1,29062
neg,NEG-C006552,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,train,5,0,1,473443
neg,NEG-C006553,CN1CCC(Oc2ccc(C(=O)O)cc2)CC1,train,3,0,1,47630
neg,NEG-C006554,CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1,train,4,0,1,312655
neg,NEG-C006555,CN1CCC2(CCCN2C(=O)c2cc(F)cc3[nH]cnc23)CC1,train,7,0,1,182679
neg,NEG-C006556,CN1CCCC(C(=O)N2CCN(c3nc(-c4ccccc4)c(F)c(=O)[nH]3)CC2)C1,train,5,0,1,321486
neg,NEG-C006559,CN1CCCC1c1cc(C(=O)O)n[nH]1,train,5,0,1,441703
neg,NEG-C006560,CN1CCCCC1CN1CCN(S(=O)(=O)c2cc(F)cc(C(=O)O)c2)CC1,train,8,0,1,234675
neg,NEG-C006561,CN1CCC[C@@H]1[C@@H](O)c1c[nH]c2ccc(Br)cc12,train,1,0,1,67793
neg,NEG-C006563,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,train,5,0,1,469002
neg,NEG-C006564,CN1CCN(C(=O)Nc2ccc3c(c2)N(C)S(=O)(=O)N3C)CC1,train,3,0,1,77379
neg,NEG-C006566,CN1CCN(C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)CC1,train,2,0,1,194816
neg,NEG-C006567,CN1CCN(C(=S)NC(=O)c2nn(C)cc2Cl)CC1,train,3,0,1,17115
neg,NEG-C006569,CN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1,train,5,0,1,27329
neg,NEG-C006570,CN1CCN(C(C(=O)O)c2cccc(Cl)c2)CC1,train,3,0,1,508014
neg,NEG-C006571,CN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)CC1,train,4,0,1,261187
neg,NEG-C006573,CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1,train,5,0,1,412624
neg,NEG-C006574,CN1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1,train,4,0,1,51618
neg,NEG-C006576,CN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1,train,5,0,1,402652
neg,NEG-C006582,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1,train,5,0,1,460004
neg,NEG-C006583,CN1CCN(c2cc(C(=O)Nc3cn[nH]c3)ccn2)CC1,train,4,0,1,72519
neg,NEG-C006584,CN1CCN(c2cc(C(=O)O)ccn2)CC1,train,6,0,1,448198
neg,NEG-C006585,CN1CCN(c2cc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)ncn2)CC1,train,8,0,1,174643
neg,NEG-C006586,CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1,train,5,0,1,402783
neg,NEG-C006587,CN1CCN(c2ccc(-c3cccc(NC(=O)COc4ccc(F)cc4F)c3)nn2)CC1,train,1,0,1,351991
neg,NEG-C006589,CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)[nH]n3)cc2)CC1,train,6,0,1,392510
neg,NEG-C006590,CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1,train,12,0,1,408969
neg,NEG-C006591,CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1,train,5,0,1,365616
neg,NEG-C006593,CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1,train,5,0,1,310758
neg,NEG-C006595,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(Cl)cc6)[nH]c5c4)[nH]c3c2)CC1,train,5,0,1,374862
neg,NEG-C006597,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)c(I)c6)[nH]c5c4)[nH]c3c2)CC1,train,4,0,1,494832
neg,NEG-C006598,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1,train,5,0,1,375995
neg,NEG-C006601,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(O)c6)[nH]c5c4)[nH]c3c2)CC1,train,4,0,1,376000
neg,NEG-C006603,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)O)c6)[nH]c5c4)[nH]c3c2)CC1,train,4,0,1,402513
neg,NEG-C006605,CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1,train,3,0,1,370443
neg,NEG-C006606,CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1,train,5,0,1,374627
neg,NEG-C006607,CN1CCN(c2nc(Nc3ccc4c(c3)OCO4)c3cnn(-c4ccccc4)c3n2)CC1,train,8,0,1,352912
neg,NEG-C006608,CN1CCN(c2nc(Nc3ccccc3)c3cnn(-c4ccccc4)c3n2)CC1,train,4,0,1,336772
neg,NEG-C006609,CN1CCN(c2ncc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cn2)CC1,train,8,0,1,170039
neg,NEG-C006610,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,train,5,0,1,467818
neg,NEG-C006612,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O,train,5,0,1,464019
neg,NEG-C006613,CN1CCS(=O)(=O)CC1CC(=O)O,train,5,0,1,558135
neg,NEG-C006614,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1,train,13,0,1,314119
neg,NEG-C006615,CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO,train,5,0,1,329867
neg,NEG-C006617,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@H]1CO,train,6,0,1,329874
neg,NEG-C006618,CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1,train,10,0,1,284853
neg,NEG-C006619,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,train,8,0,1,550210
neg,NEG-C006620,CN1CCc2nc(C(=O)N[C@@H]3C[C@@H](C(=O)N(C)C)CC[C@@H]3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1,train,25,0,1,370005
neg,NEG-C006621,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1,train,4,0,1,509592
neg,NEG-C006623,CN1C[C@@H](NC(=O)c2ccn3nnnc3c2)[C@H](c2cncn2C)C1,train,8,0,1,101505
neg,NEG-C006624,CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,train,13,0,1,554649
neg,NEG-C006625,CN1C[C@H]2CN(C(=O)Cc3cncc(O)c3)C[C@@]2(C)C1,train,5,0,1,108225
neg,NEG-C006626,CN1Cc2c(NC(=O)C3(C)COC3)cccc2C1=O,train,8,0,1,66498
neg,NEG-C006627,CN1Cc2ccccc2C(NC(=O)c2cc3c(c(S(N)(=O)=O)c2)CCC3)C1,train,5,0,1,289800
neg,NEG-C006628,CN1N=C(C(=O)NC(C(=O)O)c2ccc(Cl)cc2)CCC1=O,train,5,0,1,60486
neg,NEG-C006629,CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,train,8,0,1,179709
neg,NEG-C006630,CN1c2cc(F)c(NC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)cc2N(C)S1(=O)=O,train,5,0,1,480912
neg,NEG-C006631,CN1c2cc(F)c(NC(=O)COc3ccc(Cl)cc3)cc2N(C)S1(=O)=O,train,5,0,1,122482
neg,NEG-C006633,CN1c2ccc(C(=O)O)cc2C(C)(C)S1(=O)=O,train,8,0,1,15230
neg,NEG-C006634,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,train,1,0,1,534296
neg,NEG-C006636,CN1c2ccc(F)cc2N(CCNC(=O)c2cc(Br)cs2)S1(=O)=O,train,8,0,1,58513
neg,NEG-C006637,CN1c2ccc(F)cc2N(CCNC(=O)c2ccc(Cn3ccnc3)cc2)S1(=O)=O,train,3,0,1,281944
neg,NEG-C006638,CN1c2ccc(F)cc2N(CCNC(=O)c2ccncc2F)S1(=O)=O,train,8,0,1,87322
neg,NEG-C006639,CN1c2ccc(NC(=O)C3CCOCC3)cc2N(C)S1(=O)=O,train,8,0,1,73819
neg,NEG-C006641,CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21,train,5,0,1,243615
neg,NEG-C006644,CN=C(N)NCCCCC/C=C(/C)CC(C)C1OC(=O)C(C)C(O)/C=C/C(C)C(O)CC(O)C(C)C(O)CCC(C)C(O)CC2(O)OC(CC(OC(=O)CC(=O)O)CC(O)CC(O)C(C)C(O)/C(C)=C/CCC1C)CC(O)C2O,train,2,0,1,426473
neg,NEG-C006646,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,train,5,0,1,447249
neg,NEG-C006647,CN=C(NC#N)NCCSCc1nc[nH]c1C,train,10,0,1,5430
neg,NEG-C006650,CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,train,5,0,1,348814
neg,NEG-C006652,CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C,train,8,0,1,75128
neg,NEG-C006655,CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C,train,5,0,1,190201
neg,NEG-C006658,CNC(=O)C1(NC(=O)C2Cc3ccccc3S2(=O)=O)CCCC1,train,8,0,1,142894
neg,NEG-C006659,CNC(=O)C1(NC(=O)CC(NC(C)=O)c2ccc(Cl)cc2)CCCC1,train,5,0,1,230134
neg,NEG-C006661,CNC(=O)C1(NC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)CCCC1,train,8,0,1,212941
neg,NEG-C006662,CNC(=O)C1=C(C)NC(=S)NC1c1ccc(Cl)cc1Cl,train,5,0,1,451182
neg,NEG-C006665,CNC(=O)C1CCCCN1C(=O)c1[nH]c2ccc(F)cc2c1Cl,train,8,0,1,129414
neg,NEG-C006668,CNC(=O)C1CCCCN1C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1,train,7,0,1,296910
neg,NEG-C006669,CNC(=O)C1CCCCN1C(=O)c1cccc(-c2ncn[nH]2)c1,train,8,0,1,139909
neg,NEG-C006671,CNC(=O)C1CCCN(C(=O)Nc2sc(C)nc2CC(C)C)C1,train,8,0,1,154264
neg,NEG-C006672,CNC(=O)C1CCCN1C(=O)CNC(=O)c1ccsc1C(F)F,train,8,0,1,68133
neg,NEG-C006673,CNC(=O)C1CCCN1C(=O)c1ccc(O)c(Cl)c1,train,8,0,1,42901
neg,NEG-C006674,CNC(=O)C1CCCN1S(=O)(=O)c1c(C)csc1C(=O)O,train,1,0,1,505953
neg,NEG-C006675,CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(=O)O,train,10,0,1,45738
neg,NEG-C006676,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,train,8,0,1,510227
neg,NEG-C006677,CNC(=O)C1Cc2ccccc2N1C(=O)Nc1ccc2c(c1)OCO2,train,8,0,1,207627
neg,NEG-C006678,CNC(=O)C1Cc2ccccc2N1C(=O)Nc1ccccc1Cl,train,5,0,1,163380
neg,NEG-C006679,CNC(=O)CCNC(=O)c1ccccc1-c1ccccc1C#N,train,5,0,1,206777
neg,NEG-C006680,CNC(=O)CCNc1nc2ccc(F)cc2n1C,train,5,0,1,27568
neg,NEG-C006681,CNC(=O)CN1CCC(NC(=O)Nc2ccnc(C)c2)CC1,train,3,0,1,112855
neg,NEG-C006682,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1,train,5,0,1,460041
neg,NEG-C006683,CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1,train,8,0,1,354331
neg,NEG-C006684,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1,train,8,0,1,452801
neg,NEG-C006686,CNC(=O)CNC(=O)c1ccnc(Oc2ccccc2)c1,train,8,0,1,90709
neg,NEG-C006691,CNC(=O)CS(=O)(=O)C1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)CC1,train,8,0,1,226921
neg,NEG-C006692,CNC(=O)CS(=O)(=O)c1cn(CC(=O)N(C(C)C)C(C)C)c2ccccc12,train,13,0,1,270278
neg,NEG-C006693,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,train,8,0,1,451663
neg,NEG-C006694,CNC(=O)CSc1nnc(SCC(=O)NC)n1-c1ccccc1,train,5,0,1,69820
neg,NEG-C006695,CNC(=O)C[C@@H]1CN(C(=O)NCc2cccc(C(F)(F)F)c2)C[C@H]1O,train,5,0,1,141656
neg,NEG-C006699,CNC(=O)Cc1ccc(NS(=O)(=O)Cc2ccccc2)cc1,train,8,0,1,134942
neg,NEG-C006700,CNC(=O)Cc1ccc(NS(=O)(=O)c2c(C)ccc3cccnc23)cc1,train,5,0,1,249496
neg,NEG-C006701,CNC(=O)Cn1c(CO)cnc1SCc1ccccc1C,train,16,0,1,102825
neg,NEG-C006702,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1,train,5,0,1,461673
neg,NEG-C006703,CNC(=O)Cn1cnc(NC(=O)CCC2CC2)n1,train,5,0,1,18012
neg,NEG-C006704,CNC(=O)Cn1nc(NC(=O)NC(C)c2ccc(OCC(=O)NC3CC3)cc2)cc1C,train,5,0,1,324629
neg,NEG-C006705,CNC(=O)N1CCCC(c2cccc(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)C1,train,8,0,1,337176
neg,NEG-C006707,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N,train,5,0,1,452021
neg,NEG-C006708,CNC(=O)NC(=O)CSc1nnc(CN2CCC(C)CC2)o1,train,4,0,1,52359
neg,NEG-C006709,CNC(=O)NC(=O)CSc1nnc(CNc2ccc(F)cc2)o1,train,5,0,1,41789
neg,NEG-C006710,CNC(=O)NC(=O)CSc1nnc(CSc2ccc(C)nn2)n1-c1ccccc1,train,8,0,1,215294
neg,NEG-C006711,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1,train,5,0,1,244998
neg,NEG-C006712,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1,train,5,0,1,451516
neg,NEG-C006714,CNC(=O)NC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O,train,8,0,1,121592
neg,NEG-C006715,CNC(=O)NC(=O)Cn1cnc2sc3c(c2c1=O)CCCCC3,train,5,0,1,100933
neg,NEG-C006719,CNC(=O)Nc1cc(Oc2cncc(C)c2)c(-c2ccc(OCC(C)(C)O)nc2)cn1,train,5,0,1,340120
neg,NEG-C006720,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1,train,5,0,1,550613
neg,NEG-C006721,CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C,train,8,0,1,115328
neg,NEG-C006723,CNC(=O)[C@@H](NC(=O)c1ccc(C(C)C)[nH]c1=O)C(C)C,train,8,0,1,112366
neg,NEG-C006724,CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O,train,8,0,1,374796
neg,NEG-C006725,CNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2ccco2)[nH]c1=O,train,8,0,1,183885
neg,NEG-C006726,CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C,train,5,0,1,299442
neg,NEG-C006727,CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)[C@H](CSc1cccs1)C(=O)NO,train,5,0,1,359665
neg,NEG-C006728,CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1,train,5,0,1,280265
neg,NEG-C006729,CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O,train,5,0,1,208707
neg,NEG-C006731,CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,train,4,0,1,20780
neg,NEG-C006732,CNC(=O)c1c(NC(=O)C2=COCCO2)sc2c1CCCC2,train,5,0,1,99605
neg,NEG-C006734,CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl,train,5,0,1,239091
neg,NEG-C006735,CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O,train,8,0,1,213626
neg,NEG-C006737,CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1,train,8,0,1,275195
neg,NEG-C006738,CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl,train,8,0,1,199527
neg,NEG-C006740,CNC(=O)c1cc(NC(=O)CCn2cnnn2)ccc1Cl,train,5,0,1,25133
neg,NEG-C006741,CNC(=O)c1cc(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2F)ccn1,train,8,0,1,277662
neg,NEG-C006742,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1,train,5,0,1,497948
neg,NEG-C006743,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1,train,8,0,1,546667
neg,NEG-C006744,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)cc[n+]1[O-],train,8,0,1,302726
neg,NEG-C006745,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1,train,40,0,1,485337
neg,NEG-C006746,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,train,30,0,1,303135
neg,NEG-C006747,CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1,train,8,0,1,287823
neg,NEG-C006750,CNC(=O)c1cc2c(cn1)[nH]c1ccccc12,train,4,0,1,37159
neg,NEG-C006753,CNC(=O)c1cc2ccccc2[nH]1,train,8,0,1,502696
neg,NEG-C006754,CNC(=O)c1ccc(C(=O)O)cn1,train,8,0,1,438310
neg,NEG-C006756,CNC(=O)c1ccc(C)c(NC(=O)c2cn(C)nc2C(F)F)c1,train,7,0,1,92480
neg,NEG-C006757,CNC(=O)c1ccc(Cl)c(NC(=O)C2CC2)c1,train,2,0,1,25005
neg,NEG-C006758,CNC(=O)c1ccc(NC(=O)C(C)c2ccc(C(F)(F)F)cc2)nc1,train,8,0,1,163938
neg,NEG-C006759,CNC(=O)c1ccc(NC(=O)CNC(=O)CCC2CCCC2)cc1,train,8,0,1,233163
neg,NEG-C006760,CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1,train,13,0,1,284318
neg,NEG-C006761,CNC(=O)c1ccc(OC)c(NC(=O)CNC(=O)CNC(C)=O)c1,train,5,0,1,106892
neg,NEG-C006762,CNC(=O)c1ccc2c(C(=Nc3cccc(CN(C)C)c3)c3ccccc3)c(O)[nH]c2c1,train,5,0,1,385344
neg,NEG-C006763,CNC(=O)c1cccc(C(=O)N2CCCCC2c2ccn[nH]2)c1,train,8,0,1,180824
neg,NEG-C006764,CNC(=O)c1cccc(C(=O)O)c1,train,6,0,1,446540
neg,NEG-C006765,CNC(=O)c1cccc(C(=O)O)n1,train,8,0,1,438318
neg,NEG-C006766,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,train,5,0,1,483076
neg,NEG-C006767,CNC(=O)c1cccc(N2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)c1,train,6,0,1,244054
neg,NEG-C006769,CNC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc(F)c(C)c3)C2)c1,train,6,0,1,281887
neg,NEG-C006770,CNC(=O)c1cccc(NC(=O)C2CCOc3ccccc32)c1,train,8,0,1,210099
neg,NEG-C006771,CNC(=O)c1cccc(NC(=O)CC2(n3cccc3)CCOCC2)c1,train,8,0,1,262131
neg,NEG-C006772,CNC(=O)c1cccc(NC(=O)CC2OCCc3ccccc32)c1,train,5,0,1,252467
neg,NEG-C006773,CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1,train,5,0,1,286081
neg,NEG-C006774,CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1,train,8,0,1,452533
neg,NEG-C006775,CNC(=O)c1cccc(NC(=O)c2cc3ccccc3[nH]c2=O)c1,train,8,0,1,202052
neg,NEG-C006776,CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1,train,5,0,1,333799
neg,NEG-C006777,CNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1,train,8,0,1,27871
neg,NEG-C006778,CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F,train,10,0,1,376990
neg,NEG-C006779,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,train,10,0,1,490329
neg,NEG-C006780,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl,train,4,0,1,354448
neg,NEG-C006782,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,train,13,0,1,329534
neg,NEG-C006783,CNC(=O)c1ccn(C2CCCN(c3ccncc3C(N)=O)C2)n1,train,8,0,1,144322
neg,NEG-C006784,CNC(=O)c1ccsc1NC(=O)Cc1ccc(C)cc1C,train,8,0,1,134604
neg,NEG-C006785,CNC(=O)c1ccsc1NC(=O)NC(C(N)=O)C(C)C,train,5,0,1,31666
neg,NEG-C006786,CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1,train,8,0,1,367899
neg,NEG-C006787,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1,train,6,0,1,101563
neg,NEG-C006790,CNC(=O)c1sc(-c2cccc(C(=O)O)c2)nc1C,train,6,0,1,38615
neg,NEG-C006791,CNC(=S)N(Cc1ccc(OC)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O,train,6,0,1,281424
neg,NEG-C006795,CNC1CCCN(C(=O)c2c[nH]cc2-c2ccc(Cl)s2)C1,train,8,0,1,98435
neg,NEG-C006796,CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)O)C(C)C)C(C)C,train,6,0,1,421003
neg,NEG-C006797,CNCCCC(=O)NC(C)c1cccc(NC(C)=O)c1,train,5,0,1,112235
neg,NEG-C006799,CNCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F,train,4,0,1,422134
neg,NEG-C006800,CNCCc1ccccc1C(=O)Nc1ccc2c(c1)CCC(=O)N2,train,5,0,1,255756
neg,NEG-C006802,CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1,train,5,0,1,481733
neg,NEG-C006804,CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1,train,8,0,1,175378
neg,NEG-C006805,CNCc1cccc(NC(=O)C2COc3ccccc3C2)c1,train,5,0,1,217002
neg,NEG-C006806,CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1,train,5,0,1,378865
neg,NEG-C006809,CNS(=O)(=O)C1CCN(C(=O)c2ccc3c(c2)CCC=C3)CC1,train,8,0,1,186922
neg,NEG-C006810,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,train,5,0,1,520532
neg,NEG-C006811,CNS(=O)(=O)C1CCN(S(=O)(=O)c2cccc3c2OCC3)CC1,train,5,0,1,75625
neg,NEG-C006812,CNS(=O)(=O)CC(=O)Nc1ccc(-n2ncc3ccccc32)cc1,train,8,0,1,128380
neg,NEG-C006814,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,train,4,0,1,471128
neg,NEG-C006815,CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1,train,5,0,1,505836
neg,NEG-C006819,CNS(=O)(=O)N1CCN(C(=O)c2ccnc(C3CC3)n2)CC1,train,5,0,1,50605
neg,NEG-C006820,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F,train,5,0,1,485811
neg,NEG-C006821,CNS(=O)(=O)c1c(Cl)cc(Cl)cc1[N+](=O)[O-],train,4,0,1,432742
neg,NEG-C006822,CNS(=O)(=O)c1cc(C(=O)N2CCC(c3ccccc3C)C2)co1,train,8,0,1,180340
neg,NEG-C006824,CNS(=O)(=O)c1ccc(C(=O)N2CCOCC23CC3)cn1,train,5,0,1,47160
neg,NEG-C006826,CNS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1,train,8,0,1,26837
neg,NEG-C006827,CNS(=O)(=O)c1ccc(NC(=O)C2CC3C=CC2C3)cc1,train,5,0,1,99268
neg,NEG-C006828,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1,train,8,0,1,533344
neg,NEG-C006829,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Br,train,9,0,1,357366
neg,NEG-C006831,CNS(=O)(=O)c1cccnc1Nc1cccc(C(C)C)c1,train,13,0,2,102847
neg,NEG-C006832,CNS(=O)(=O)c1csc(C(=O)N2CCc3cccc(C)c32)c1,train,8,0,1,93580
neg,NEG-C006834,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1,train,8,0,1,381799
neg,NEG-C006835,CN[C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1,train,15,0,1,396942
neg,NEG-C006838,CNc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F,train,3,0,1,59371
neg,NEG-C006839,CNc1cc(=O)n(C2CCCCC2)c(=O)n1C1CCCCC1,train,8,0,1,196415
neg,NEG-C006841,CNc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1,train,5,0,1,355376
neg,NEG-C006843,CNc1ccc(F)cc1C(=O)O,train,3,0,1,502289
neg,NEG-C006844,CNc1ccc([N+](=O)[O-])c(Nc2ccc3[nH]ncc3c2)n1,train,5,0,1,38928
neg,NEG-C006846,CNc1nc(-c2cccc(NC(=O)c3ccc(C(=O)OC)cc3)c2)c2cc(OC)c(OC)cc2n1,train,8,0,1,384258
neg,NEG-C006847,CNc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,train,3,0,1,16726
neg,NEG-C006849,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,train,8,0,1,485857
neg,NEG-C006851,CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1,train,5,0,1,212716
neg,NEG-C006852,CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F,train,1,0,1,65906
neg,NEG-C006856,CNc1ncnc2cc(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)ccc12,train,6,0,1,324526
neg,NEG-C006857,CNc1ncnc2cc(C(=O)O)ccc12,train,3,0,1,9247
neg,NEG-C006858,CNc1oc(COc2ccc(Br)cc2)nc1C#N,train,4,0,1,21411
neg,NEG-C006859,CNc1snc(C)c1C(=O)N1CCC(Cc2ccc(F)cc2)C1,train,4,0,1,179437
neg,NEG-C006860,CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1,train,8,0,1,283693
neg,NEG-C006861,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1,train,8,0,1,247576
neg,NEG-C006862,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(N)n1,train,16,0,1,462300
neg,NEG-C006863,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@H]12)c1ccco1,train,8,0,1,128541
neg,NEG-C006864,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1,train,10,0,1,533114
neg,NEG-C006866,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,train,14,0,1,462332
neg,NEG-C006867,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cn3ccc(=N)n3CCO)CS[C@H]12)c1csc(N)n1,train,5,0,1,260840
neg,NEG-C006869,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CS[C@H]12)c1ccco1,train,13,0,1,287508
neg,NEG-C006870,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1,train,16,0,1,495131
neg,NEG-C006871,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1,train,5,0,1,295717
neg,NEG-C006872,CO/N=C/NC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C,train,5,0,1,537158
neg,NEG-C006873,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,train,5,0,1,216906
neg,NEG-C006874,COC(/C=C/CC/C=C/C(=O)O)C(O)C(C)C(O)/C(C)=C/C(C)C(=O)CCCC(CC(N)=O)CC(=O)O,train,5,0,1,396997
neg,NEG-C006875,COC(/C=C/CC/C=C/C(=O)O)C(O)C(C)C(O)/C(C)=C/C(C)C(=O)CCCC1CC(=O)NC(=O)C1,train,5,0,1,396726
neg,NEG-C006878,COC(=O)/C(C#N)=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1,train,5,0,1,84210
neg,NEG-C006879,COC(=O)/C=C/c1cc(O)ccc1O,train,5,0,1,969
neg,NEG-C006880,COC(=O)/C=C/c1ccc(O)c(O)c1,train,8,0,1,961
neg,NEG-C006889,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,395775
neg,NEG-C006891,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,train,1,0,1,546565
neg,NEG-C006892,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,train,5,0,1,536643
neg,NEG-C006893,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,326670
neg,NEG-C006896,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1,train,8,0,1,190642
neg,NEG-C006898,COC(=O)C(CC(C)C)NC(=O)c1nc(SCc2ccc(F)cc2)ncc1Cl,train,3,0,1,254804
neg,NEG-C006899,COC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,train,8,0,1,269843
neg,NEG-C006900,COC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,5,0,1,357705
neg,NEG-C006901,COC(=O)C(CCSC)NC(=O)CCNC(=O)c1cccc(OC)c1,train,5,0,1,193094
neg,NEG-C006902,COC(=O)C(CCSC)NC(=O)CNC(=O)c1ccc(OC)cc1,train,5,0,1,148763
neg,NEG-C006903,COC(=O)C(CCSC)NC(=O)c1ccc(-n2cnnn2)cc1,train,8,0,1,69844
neg,NEG-C006906,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,train,5,0,1,350782
neg,NEG-C006907,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccccc2F)C1,train,5,0,1,350772
neg,NEG-C006909,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1Cl,train,5,0,1,277102
neg,NEG-C006912,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1,train,5,0,1,242393
neg,NEG-C006914,COC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1,train,5,0,1,276182
neg,NEG-C006916,COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,395785
neg,NEG-C006917,COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,train,5,0,1,356602
neg,NEG-C006919,COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2,train,5,0,1,406494
neg,NEG-C006920,COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,8,0,1,392279
neg,NEG-C006922,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,494217
neg,NEG-C006923,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1cccc(OC)c1,train,5,0,1,317970
neg,NEG-C006924,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,train,5,0,1,483415
neg,NEG-C006925,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,train,5,0,1,479010
neg,NEG-C006927,COC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2ccccc2)nc2ccccc12,train,5,0,1,383628
neg,NEG-C006928,COC(=O)C(Cc1ccccc1)NC(=O)c1cnc(OC2CCOCC2)c(Cl)c1,train,5,0,1,315077
neg,NEG-C006929,COC(=O)C(NC(=O)c1cccc(NC=O)c1O)C(C)O,train,5,0,1,45766
neg,NEG-C006931,COC(=O)C(O)(CC(=O)O)C(OC(=O)/C=C/c1ccc(O)cc1)C(=O)O,train,5,0,1,517034
neg,NEG-C006935,COC(=O)C1(C)CCC(O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12,train,8,0,1,360463
neg,NEG-C006936,COC(=O)C1(C)CCC(OC(C)=O)C2(C)c3c(O)cc(C(C)C)cc3C(=O)C(OC(C)=O)C12,train,2,0,1,381390
neg,NEG-C006937,COC(=O)C1(C)CCC(OC(C)=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12,train,5,0,1,382079
neg,NEG-C006938,COC(=O)C1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1,train,5,0,1,366014
neg,NEG-C006941,COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1ccc(O)cc1,train,8,0,1,377940
neg,NEG-C006943,COC(=O)C1(Cc2ccc3c(c2)C=CC(C)(C)O3)OC(=O)C(OC)=C1c1ccc(O)c(O)c1,train,5,0,1,376440
neg,NEG-C006946,COC(=O)C12Oc3cc4c(c(O)c3C(O)=C1C(=O)CCC2O)C1C=CC2(C4)C(=O)c3cc(C)cc(O)c3C(O)=C2C1=O,train,5,0,1,408267
neg,NEG-C006947,COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,train,16,0,1,249772
neg,NEG-C006948,COC(=O)C1=C(C)NC(=O)N(C(C)=O)C1c1ccc(OC)c(OC)c1,train,5,0,1,180607
neg,NEG-C006951,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12,train,13,0,1,256539
neg,NEG-C006953,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,train,13,0,1,414975
neg,NEG-C006954,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1,train,16,0,1,399047
neg,NEG-C006956,COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@@H]1c1ccccc1C(F)(F)F,train,8,0,1,123182
neg,NEG-C006957,COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])[C@H]1c1ccccc1C(F)(F)F,train,8,0,1,123174
neg,NEG-C006960,COC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(OC)c(OC)c1OC,train,8,0,1,378655
neg,NEG-C006962,COC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)cc1OC,train,8,0,1,97473
neg,NEG-C006963,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,train,8,0,1,509835
neg,NEG-C006964,COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,train,10,0,2,375356
neg,NEG-C006966,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccs1,train,4,0,1,86501
neg,NEG-C006967,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F,train,5,0,1,522018
neg,NEG-C006968,COC(=O)C1=C(O)c2sc(-c3ccco3)cc2S(=O)(=O)N1,train,5,0,1,35598
neg,NEG-C006969,COC(=O)C1=C(c2ccccc2)c2ccccc2S(=O)(=O)N1,train,6,0,1,461381
neg,NEG-C006971,COC(=O)C1=CC[C@@]23CC[C@@H]([C@@](C)(/C=C/C=C(\C)C(=O)O)OC2=O)[C@@]3(O)CC1,train,5,0,1,322571
neg,NEG-C006973,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)/C=C/c3ccc(O)cc3)C(O)C12,train,8,0,1,496190
neg,NEG-C006974,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)c(O)c3)C(O)C(O)C12,train,5,0,1,388407
neg,NEG-C006976,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(OC(=O)C(O)CC(=O)O)C2C,train,5,0,1,326131
neg,NEG-C006977,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C/C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,train,5,0,1,495284
neg,NEG-C006980,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1[C@H](OC(=O)CCc1ccc(O)cc1)C[C@]2(C)O,train,8,0,1,388904
neg,NEG-C006981,COC(=O)C1=COC(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12,train,8,0,1,387389
neg,NEG-C006982,COC(=O)C1=COC(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C\c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C2C(CO)=CCC12,train,6,0,1,411041
neg,NEG-C006983,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\CO)[C@@H]1CC(=O)OCCc1ccc(O)cc1,train,8,0,1,381312
neg,NEG-C006986,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@](C)(O)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)C[C@]12O,train,5,0,1,496316
neg,NEG-C006987,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]([C@H](C)OC(C)=O)[C@@H]1CC(=O)O,train,5,0,1,481066
neg,NEG-C006988,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,train,5,0,1,399806
neg,NEG-C006989,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C/c4cc(OC)c(O)c(OC)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,train,8,0,1,414275
neg,NEG-C006990,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,train,8,0,1,411051
neg,NEG-C006991,COC(=O)C1=NN(C(=O)c2cccc(Cl)c2)C(O)(C(C)(C)C)C1,train,10,0,2,136813
neg,NEG-C006992,COC(=O)C1=NN(C(C)=O)C2C(=O)N(c3cccc(C)c3)C(=O)C12,train,2,0,1,124496
neg,NEG-C006993,COC(=O)C1C(=O)c2ccccc2N=C1SCc1ccccc1Cl,train,8,0,1,199905
neg,NEG-C006994,COC(=O)C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,5,0,1,408754
neg,NEG-C006997,COC(=O)C1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)CS1,train,5,0,1,45720
neg,NEG-C006998,COC(=O)C1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2sccc2C1,train,5,0,1,171803
neg,NEG-C007001,COC(=O)C1CCN(C(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)CC1,train,7,0,1,338371
neg,NEG-C007002,COC(=O)C1CCN(CCCNc2nc3c(cnn3C)c(=O)[nH]2)CC1,train,5,0,1,153065
neg,NEG-C007003,COC(=O)C1c2c(/C=C/C(=O)OC(Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2OC1c1ccc(O)c(O)c1,train,5,0,1,552842
neg,NEG-C007004,COC(=O)C1c2cn[nH]c2CN1C(=O)CCC1CCCCCC1,train,5,0,1,194386
neg,NEG-C007005,COC(=O)CC(NS(C)(=O)=O)c1ccc(Br)cc1,train,5,0,1,15445
neg,NEG-C007006,COC(=O)CC(O)(CC(=O)O)C(=O)O,train,8,0,1,431236
neg,NEG-C007009,COC(=O)CC1CC2(C(=O)c3c(O)cccc3C2(O)C(=O)OC)C(C)O1,train,8,0,1,219916
neg,NEG-C007010,COC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O,train,10,0,2,21837
neg,NEG-C007011,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,train,2,0,1,546557
neg,NEG-C007013,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,train,5,0,1,536628
neg,NEG-C007014,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,495396
neg,NEG-C007015,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,5,0,1,545788
neg,NEG-C007018,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,326680
neg,NEG-C007019,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,train,8,0,1,526128
neg,NEG-C007021,COC(=O)CCNC(=O)C(CCSC)NC(=O)c1nc(SC)ncc1Cl,train,5,0,1,107802
neg,NEG-C007022,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,train,8,0,1,356899
neg,NEG-C007023,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,494232
neg,NEG-C007024,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,5,0,1,317796
neg,NEG-C007025,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(OC)cc1,train,5,0,1,317960
neg,NEG-C007026,COC(=O)CC[C@H](NC(=O)NCCc1c[nH]c2ccc(Cl)cc12)C(=O)OC,train,5,0,1,223441
neg,NEG-C007027,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,493007
neg,NEG-C007028,COC(=O)CNS(=O)(=O)c1cc(Cl)sc1Cl,train,5,0,1,433125
neg,NEG-C007029,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12,train,2,0,1,491488
neg,NEG-C007030,COC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1C,train,5,0,1,100896
neg,NEG-C007032,COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccc(O)cc1,train,8,0,1,387498
neg,NEG-C007033,COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccccc1,train,8,0,1,387415
neg,NEG-C007034,COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C\c1ccccc1,train,8,0,1,387423
neg,NEG-C007038,COC(=O)Cc1c(C(=O)O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O,train,2,0,1,417137
neg,NEG-C007039,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1,train,6,0,1,479695
neg,NEG-C007040,COC(=O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,train,8,0,1,97510
neg,NEG-C007042,COC(=O)N1CCC(CNC(=O)c2ccc(Cl)s2)CC1,train,8,0,1,46553
neg,NEG-C007044,COC(=O)N1CCCc2cc(NC(=O)COCC(=O)O)ccc21,train,8,0,1,99828
neg,NEG-C007045,COC(=O)N1CCN(CCNC(=O)c2snnc2C)CC1,train,3,0,1,32257
neg,NEG-C007046,COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1,train,5,0,1,292106
neg,NEG-C007047,COC(=O)N1CCc2ccc(Br)cc2C1C(=O)Nc1c(C)cc(C)cc1C,train,5,0,1,314949
neg,NEG-C007048,COC(=O)N1CCc2ccc(Br)cc2C1C(=O)Nc1ccc2c(c1)OCO2,train,5,0,1,242403
neg,NEG-C007051,COC(=O)N1CCc2ccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2C1,train,4,0,1,206191
neg,NEG-C007052,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,train,8,0,1,527738
neg,NEG-C007054,COC(=O)NNC(=O)c1nc(SCc2ccc(F)cc2)ncc1Br,train,5,0,1,56952
neg,NEG-C007055,COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1,train,12,0,1,341785
neg,NEG-C007056,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1,train,4,0,1,495710
neg,NEG-C007057,COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5nc([C@@H]6[C@H]7CC[C@H](C7)N6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)ccc2-3)[nH]1)C(C)C,train,19,0,1,424363
neg,NEG-C007059,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,train,15,0,1,499562
neg,NEG-C007064,COC(=O)Nc1cc(NC(=O)c2ccc3c(=O)n(-c4ccccc4)c(=O)[nH]c3c2)ccc1F,train,5,0,1,546690
neg,NEG-C007065,COC(=O)Nc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1,train,5,0,1,222290
neg,NEG-C007066,COC(=O)Nc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1,train,8,0,1,348718
neg,NEG-C007067,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1,train,5,0,1,526596
neg,NEG-C007068,COC(=O)Nc1cccc(Oc2cc(=O)n(C)c(=O)n2C)c1,train,5,0,1,64400
neg,NEG-C007069,COC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1,train,8,0,1,200377
neg,NEG-C007070,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1,train,9,0,1,460812
neg,NEG-C007071,COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,train,2,0,1,119387
neg,NEG-C007072,COC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1,train,4,0,1,56686
neg,NEG-C007073,COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1,train,4,0,1,86047
neg,NEG-C007074,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1,train,5,0,1,512469
neg,NEG-C007075,COC(=O)Nc1sc(-c2nc(-c3ccccc3)c(NC(=O)OC)s2)nc1-c1ccccc1,train,3,0,1,329518
neg,NEG-C007076,COC(=O)[C@@H](C)[C@H](c1ccc(I)c(O)c1)C1CC1,train,14,0,2,68611
neg,NEG-C007077,COC(=O)[C@@H](Cc1c[nH]n(C)c1=O)NC(=O)C1Cc2ccccc2C1,train,8,0,1,221478
neg,NEG-C007078,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,train,8,0,1,247965
neg,NEG-C007079,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2,train,8,0,1,417096
neg,NEG-C007082,COC(=O)[C@@H](N)CCCN=C(N)N[N+](=O)[O-],train,5,0,1,432041
neg,NEG-C007085,COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2)CN1C(=O)OC(C)(C)C,train,4,0,1,231405
neg,NEG-C007087,COC(=O)[C@@]1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,train,6,0,1,421929
neg,NEG-C007088,COC(=O)[C@@]1(O)C[C@@H](O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1,train,8,0,1,181993
neg,NEG-C007089,COC(=O)[C@@]12C(=O)C(C)C(=O)[C@]1(C)C(C)=C[C@H]1[C@]3(C=O)CC[C@H](OC(C)=O)C(C)(C)[C@H]3CC[C@@]12C,train,4,0,1,400879
neg,NEG-C007091,COC(=O)[C@H](C)NC(=O)c1ccc2[nH]c(=O)[nH]c2n1,train,8,0,1,13751
neg,NEG-C007092,COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2c([nH]c3ccccc23)C1,train,5,0,1,267140
neg,NEG-C007093,COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1,train,10,0,1,78376
neg,NEG-C007094,COC(=O)[C@H](CCSC)NC(=O)Cn1cc(C(C)=O)c2ccccc21,train,8,0,1,224864
neg,NEG-C007096,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12,train,5,0,1,353552
neg,NEG-C007097,COC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C,train,3,0,1,380003
neg,NEG-C007099,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1Cc2ccccc2C1=O,train,5,0,1,332870
neg,NEG-C007100,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSCc1nc(=O)c2ccccc2[nH]1,train,5,0,1,351353
neg,NEG-C007101,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O,train,5,0,1,365856
neg,NEG-C007103,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)[nH]c2ccccc12,train,5,0,1,330584
neg,NEG-C007104,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-n2cnnn2)cc1,train,5,0,1,278617
neg,NEG-C007106,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O,train,5,0,1,66575
neg,NEG-C007107,COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1,train,5,0,1,377465
neg,NEG-C007109,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,train,5,0,1,490143
neg,NEG-C007110,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O,train,8,0,1,71859
neg,NEG-C007112,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(C)C)nc2onc(C)c12,train,8,0,1,315889
neg,NEG-C007113,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2onc(C)c12,train,5,0,1,533792
neg,NEG-C007115,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,544909
neg,NEG-C007116,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(OC)cc4)cc(=O)c3c(O)c2OC)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,365948
neg,NEG-C007117,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,332150
neg,NEG-C007118,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(O)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,train,8,0,1,496788
neg,NEG-C007119,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,train,5,0,1,412769
neg,NEG-C007120,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,train,5,0,1,410787
neg,NEG-C007121,COC(=O)[C@]1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(O)=C1c1ccc(O)cc1,train,5,0,1,366004
neg,NEG-C007123,COC(=O)[C@]12C(=O)C(C)=C(O)[C@@]1(C)C(C)=CC1[C@@]34CC[C@@H](OC(C)=O)C(C)(C)C3[C@H](C[C@]12C)OC4=O,train,6,0,1,400367
neg,NEG-C007126,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C,train,8,0,1,552963
neg,NEG-C007127,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2cccc(C)c2)C(C)C1,train,8,0,1,388237
neg,NEG-C007131,COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCCN3CCOCC3)CC2)c1C,train,6,0,1,346745
neg,NEG-C007132,COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCCc3c[nH]c4ccc(C)cc34)CC2)c1C,train,5,0,1,395340
neg,NEG-C007133,COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccc(C)o3)CC2)c1C,train,5,0,1,344435
neg,NEG-C007135,COC(=O)c1c(C)cc(OC2=C(C)C(=O)C(O)C(C)(OC)C2O)c(C)c1O,train,8,0,1,266399
neg,NEG-C007138,COC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C)c1C,train,8,0,1,89318
neg,NEG-C007140,COC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1CCN(C(C)=O)C2,train,5,0,1,203414
neg,NEG-C007142,COC(=O)c1c(NC(=S)NC(=O)C(C)(C)C)sc2c1CCC2,train,5,0,1,105905
neg,NEG-C007143,COC(=O)c1c(NC(=S)NC(=O)C2CC2)sc2c1CCCC2,train,5,0,1,99449
neg,NEG-C007144,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2,train,5,0,1,523791
neg,NEG-C007147,COC(=O)c1c(NCCN2CCCc3ccccc32)c2cc(F)ccc2[nH]c1=O,train,5,0,1,333739
neg,NEG-C007148,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,train,8,0,1,522482
neg,NEG-C007149,COC(=O)c1c(O)c(O)cc2oc3c(c(=O)c12)COC(C)(O)C3,train,5,0,1,88959
neg,NEG-C007150,COC(=O)c1c(O)cc(C)cc1Oc1c(OC)cc(O)cc1C(=O)O,train,5,0,1,165873
neg,NEG-C007151,COC(=O)c1c(O)cc2c(c1C)C(=O)c1c(O)cccc1C2=O,train,8,0,1,157112
neg,NEG-C007154,COC(=O)c1c[nH]c2cc(Br)c(Br)cc12,train,6,0,1,6608
neg,NEG-C007155,COC(=O)c1c[nH]c2cc(Br)ccc12,train,8,0,1,503343
neg,NEG-C007160,COC(=O)c1cc(-c2cc3c(cc2C(=O)O)OCO3)n2c1CCCC2,train,5,0,1,208527
neg,NEG-C007162,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,train,8,0,1,458545
neg,NEG-C007164,COC(=O)c1cc(Cl)c(O)c(I)c1,train,5,0,1,437277
neg,NEG-C007165,COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1,train,8,0,1,537026
neg,NEG-C007166,COC(=O)c1cc(NC(=O)NCC2(C(C)C)CC2)n(C)n1,train,8,0,1,78222
neg,NEG-C007167,COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1,train,5,0,1,118196
neg,NEG-C007170,COC(=O)c1cc(O)c2[nH]c3ccccc3c2c1,train,8,0,1,56847
neg,NEG-C007171,COC(=O)c1cc(O)cc(O)c1C(=O)c1c(O)c(Cl)c(C)c(Cl)c1OC,train,5,0,1,158596
neg,NEG-C007174,COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O,train,5,0,1,467278
neg,NEG-C007175,COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC,train,8,0,1,212165
neg,NEG-C007176,COC(=O)c1cc(O)cc(OC)c1Oc1c(Cl)c(C)cc(O)c1C(=O)O,train,5,0,1,161549
neg,NEG-C007177,COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)c(Cl)c(O)c1C(=O)O,train,5,0,1,161544
neg,NEG-C007178,COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(=O)O,train,5,0,1,165868
neg,NEG-C007181,COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O,train,8,0,1,467283
neg,NEG-C007182,COC(=O)c1cc(OC)cc(O)c1Oc1cc(C)cc(O)c1C(=O)O,train,5,0,1,165878
neg,NEG-C007183,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,train,3,0,1,481411
neg,NEG-C007185,COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCCO3)cn1C,train,5,0,1,290034
neg,NEG-C007187,COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3ccc(OC)cc3s2)cn1C,train,5,0,1,287966
neg,NEG-C007188,COC(=O)c1cc2[nH]c(C(=O)N3Cc4cnn(C)c4C3)cc2s1,train,5,0,1,88447
neg,NEG-C007189,COC(=O)c1cc2[nH]ncc2cc1I,train,16,0,2,444667
neg,NEG-C007191,COC(=O)c1cc2cc(CNCCn3ccnc3)sc2[nH]1,train,5,0,1,67034
neg,NEG-C007192,COC(=O)c1cc2cc(NC(=O)CCC3CCNCC3)ccc2o1,train,5,0,1,224760
neg,NEG-C007193,COC(=O)c1ccc(C(=O)NC2CCN(c3nccs3)C2)cc1,train,5,0,1,131049
neg,NEG-C007194,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,train,5,0,1,538146
neg,NEG-C007195,COC(=O)c1ccc(C(=O)NCC(OC)c2cccc(F)c2)cc1,train,5,0,1,209838
neg,NEG-C007196,COC(=O)c1ccc(C(=O)NCC(c2ccco2)n2cccn2)cc1,train,1,0,1,207593
neg,NEG-C007197,COC(=O)c1ccc(C(=O)NCC2(O)CCCc3sccc32)cc1,train,5,0,1,474030
neg,NEG-C007199,COC(=O)c1ccc(C(=O)NCC2(O)CCc3ccccc3C2)cc1,train,8,0,1,285844
neg,NEG-C007200,COC(=O)c1ccc(C(=O)NCCC(O)c2ccco2)cc1,train,8,0,1,132898
neg,NEG-C007201,COC(=O)c1ccc(C(=O)NCCc2csc(-n3nc(C)cc3C)n2)cc1,train,5,0,1,254201
neg,NEG-C007202,COC(=O)c1ccc(C(=O)NCCn2cc(-c3ccco3)cn2)cc1,train,6,0,1,207596
neg,NEG-C007204,COC(=O)c1ccc(C(=O)NCc2ccc(-c3ccnn3C)o2)cc1,train,8,0,1,207609
neg,NEG-C007205,COC(=O)c1ccc(C(=O)NCc2nn(CCN3CCCC3)c(=O)c3ccccc23)cc1,train,8,0,1,367428
neg,NEG-C007206,COC(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)Nc4cccc5cccc(S(=O)(=O)O)c45)cc3)cc2)cc1,train,6,0,1,410096
neg,NEG-C007207,COC(=O)c1ccc(C(=O)Nc2ccc3scnc3c2)cc1,train,8,0,1,117538
neg,NEG-C007208,COC(=O)c1ccc(C(=O)Nc2cnn(C3CCOCC3)c2)cc1,train,8,0,1,176376
neg,NEG-C007209,COC(=O)c1ccc(C(=O)Nc2cnn(CC3CCCCO3)c2)cc1,train,5,0,1,221610
neg,NEG-C007210,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c1,train,5,0,1,496597
neg,NEG-C007213,COC(=O)c1ccc(N2C(=O)CC(N3CCSCC3)C2=O)cc1,train,5,0,1,135192
neg,NEG-C007214,COC(=O)c1ccc(N2CCN(C(=O)c3cn[nH]c3C3CCCO3)C(C)C2)cc1,train,5,0,1,322111
neg,NEG-C007216,COC(=O)c1ccc(N=C2SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1,train,5,0,1,336408
neg,NEG-C007217,COC(=O)c1ccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)cc1,train,6,0,1,263426
neg,NEG-C007219,COC(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1,train,8,0,1,132877
neg,NEG-C007220,COC(=O)c1ccc(NC(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1,train,8,0,1,99795
neg,NEG-C007222,COC(=O)c1ccc(NC(=O)CCCn2nc(-c3cccc(OC)c3)ccc2=O)cc1,train,8,0,1,352560
neg,NEG-C007223,COC(=O)c1ccc(NC(=O)CCc2ccc3c(c2)CCO3)cc1,train,4,0,1,250924
neg,NEG-C007225,COC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)cc1,train,8,0,1,374586
neg,NEG-C007227,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,train,8,0,1,457658
neg,NEG-C007228,COC(=O)c1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1,train,8,0,1,159683
neg,NEG-C007229,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,train,6,0,1,483469
neg,NEG-C007232,COC(=O)c1ccc(Nc2nc(Nc3cccc(OC)c3)nc(N3CCOCC3)n2)cc1,train,3,0,1,338565
neg,NEG-C007234,COC(=O)c1ccc(O)c(O)c1,train,16,0,1,438597
neg,NEG-C007235,COC(=O)c1ccc(O)cc1O,train,5,0,1,438677
neg,NEG-C007236,COC(=O)c1ccc(O)cn1,train,5,0,1,433588
neg,NEG-C007237,COC(=O)c1ccc(OC(CO)C(O)c2ccc(O)c(OC)c2)c(OC)c1,train,5,0,1,261083
neg,NEG-C007238,COC(=O)c1ccc(OC)c(S(=O)(=O)NC2CCn3nccc3C2)c1,train,5,0,1,139602
neg,NEG-C007239,COC(=O)c1ccc(OC)c(S(=O)(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,train,8,0,1,236224
neg,NEG-C007240,COC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(OCc3ccccc3)cc2O)cc1,train,5,0,1,362375
neg,NEG-C007241,COC(=O)c1ccc(S(=O)(=O)CC(=O)NC2CC2)cc1,train,5,0,1,44729
neg,NEG-C007242,COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC,train,5,0,1,514707
neg,NEG-C007243,COC(=O)c1ccc(S(=O)(=O)NCc2cnn3c2CCCC3)cc1,train,5,0,1,139380
neg,NEG-C007244,COC(=O)c1ccc(S(=O)(=O)Nc2cc(C)nn2-c2ccccc2)cc1OC,train,5,0,1,249738
neg,NEG-C007245,COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cc2nc(C3CC3)no2)cc1,train,8,0,1,280452
neg,NEG-C007246,COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1,train,5,0,1,349613
neg,NEG-C007247,COC(=O)c1ccc2[nH]c3c(c2c1)CCN(C(=O)Cc1ccccc1)C3,train,8,0,1,308574
neg,NEG-C007250,COC(=O)c1ccc2c(c1)CCC(NC(=O)C(C)O)C(=O)N2,train,5,0,1,99681
neg,NEG-C007252,COC(=O)c1ccc2n[nH]c(I)c2c1,train,8,0,1,444691
neg,NEG-C007256,COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCn4nnc(CO)c4C3)c2)c1,train,8,0,1,350224
neg,NEG-C007257,COC(=O)c1cccc(C(=O)NC(=S)N2CCOCC2)c1,train,5,0,1,66757
neg,NEG-C007259,COC(=O)c1cccc(C(=O)NC2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)c1,train,8,0,1,334641
neg,NEG-C007260,COC(=O)c1cccc(CNC(=O)CSc2nnc(N)s2)c1,train,13,0,1,42386
neg,NEG-C007262,COC(=O)c1cccc(NC(=O)CCc2cccc3[nH]ccc23)c1,train,8,0,1,246286
neg,NEG-C007263,COC(=O)c1cccc(NC(=O)CNC2(C(N)=O)CCCCC2)n1,train,8,0,1,149575
neg,NEG-C007264,COC(=O)c1cccc(NC(=O)CSc2cc(C)nc(C)n2)c1,train,8,0,1,131085
neg,NEG-C007265,COC(=O)c1cccc(NC(=O)Cc2noc3ccc(C)cc23)c1,train,8,0,1,204348
neg,NEG-C007266,COC(=O)c1cccc(NC(=O)c2cc(F)c(Cl)nc2Cl)c1,train,8,0,1,80430
neg,NEG-C007267,COC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1,train,6,0,1,91619
neg,NEG-C007268,COC(=O)c1cccc2n[nH]c(I)c12,train,8,0,1,444683
neg,NEG-C007270,COC(=O)c1ccccc1NC(=O)C1CCC(C)(C(=O)O)C1(C)C,train,5,0,1,229991
neg,NEG-C007271,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,train,8,0,1,529349
neg,NEG-C007273,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC,train,5,0,1,486885
neg,NEG-C007275,COC(=O)c1ccccc1NC(=S)NC(=O)CCc1ccccc1,train,8,0,1,210508
neg,NEG-C007277,COC(=O)c1ccccc1SCC(=O)Nc1nccs1,train,5,0,1,38646
neg,NEG-C007279,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,train,8,0,1,538422
neg,NEG-C007283,COC(=O)c1cnc2n[nH]c(I)c2c1,train,13,0,2,437348
neg,NEG-C007284,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,train,4,0,1,472188
neg,NEG-C007286,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1,train,8,0,1,522503
neg,NEG-C007288,COC(=O)c1csc(NC(=O)C2(C)CCN(C(C)=O)C2)c1,train,8,0,1,71747
neg,NEG-C007290,COC(=O)c1n[nH]c2ccc(C(=O)N3CCCC3)cc12,train,4,0,1,454137
neg,NEG-C007291,COC(=O)c1nc(C(C)(C)NC(=O)OCc2ccccc2)n(C)c(=O)c1O,train,5,0,1,221772
neg,NEG-C007292,COC(=O)c1nc(NC(=O)CCCn2cccc2)sc1CC(C)C,train,8,0,1,190400
neg,NEG-C007293,COC(=O)c1nc(NC(=O)Cn2cnnn2)sc1Cc1ccccc1,train,8,0,1,88660
neg,NEG-C007295,COC(=O)c1ncc(NC(=O)NCC2CCCC(C)O2)cc1Cl,train,5,0,1,105240
neg,NEG-C007296,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,train,8,0,1,464670
neg,NEG-C007297,COC(=O)c1ncn(-c2ccc(OC)cc2)c1-c1ccccc1O,train,5,0,1,204394
neg,NEG-C007298,COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)O,train,5,0,1,56929
neg,NEG-C007300,COC(=O)c1sc(NC(=O)COc2ccccc2F)nc1C,train,8,0,1,59423
neg,NEG-C007302,COC(=O)c1sc(OCc2ccc3ccccc3n2)cc1NS(=O)(=O)C(F)(F)F,train,6,0,1,157766
neg,NEG-C007303,COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(C)c(Cl)c1,train,8,0,1,465584
neg,NEG-C007304,COC(=O)c1sc2ccccc2c1S(=O)(=O)Nc1cc(C)c(Cl)cc1OC,train,5,0,1,203362
neg,NEG-C007305,COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC,train,8,0,1,277321
neg,NEG-C007306,COC(=O)c1sccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,train,5,0,1,509537
neg,NEG-C007307,COC(=O)c1sccc1NC(=O)Nc1ccc(Cl)cc1,train,8,0,1,36536
neg,NEG-C007309,COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC,train,5,0,1,246769
neg,NEG-C007311,COC(C(=O)Nc1[nH]nc2c1c(-c1ccccc1)nn2C)c1cnn(C)c1,train,8,0,1,215234
neg,NEG-C007312,COC(C(=O)Nc1cccc(-c2nnnn2C)c1)c1ccccc1,train,8,0,1,168716
neg,NEG-C007313,COC(C(=O)Nc1nn[nH]n1)c1ccccc1C(F)(F)F,train,8,0,1,10401
neg,NEG-C007314,COC(C(=O)O)C1CCOC1,train,4,0,1,431773
neg,NEG-C007316,COC(C)(C(=O)O)C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,train,5,0,1,146009
neg,NEG-C007317,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,train,5,0,1,508245
neg,NEG-C007318,COC(C)(C)C(=O)Nc1ccc(OCC(=O)O)c(Cl)c1,train,7,0,1,45000
neg,NEG-C007320,COC(C)(C)c1nsc(NCc2nc(C)cc(=O)[nH]2)n1,train,5,0,1,30631
neg,NEG-C007321,COC(C)(CNC(=O)CN1C(=O)CCC1=O)c1cccc(Cl)c1,train,5,0,1,136828
neg,NEG-C007322,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,train,8,0,1,467448
neg,NEG-C007323,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,train,5,0,1,467530
neg,NEG-C007324,COC(C)C(=O)NCc1ccnc(-n2ccnc2)c1,train,5,0,1,45842
neg,NEG-C007325,COC(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1,train,5,0,1,447877
neg,NEG-C007326,COC(C)C(=O)Nc1cccc(NC(=O)CCC2CCNC2)c1,train,5,0,1,194405
neg,NEG-C007327,COC(C)CCC(=O)N1CCCC(C)(C(=O)O)C1,train,4,0,1,53366
neg,NEG-C007328,COC(C)CS(=O)(=O)Nc1cc(Cl)cc2cn[nH]c12,train,5,0,1,15458
neg,NEG-C007332,COC(C)c1nsc(NCc2ccnc(N3CCCC3)c2)n1,train,7,0,1,109205
neg,NEG-C007333,COC(CC(OC1OC(CO)C(O)C(O)C1O)c1c(O)ccc(C(C)=O)c1O)C(=O)O,train,5,0,1,269740
neg,NEG-C007334,COC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O,train,8,0,1,374750
neg,NEG-C007338,COC(CNC(=O)CCc1cccc(Cl)c1)c1ccco1,train,4,0,1,133614
neg,NEG-C007339,COC(CNC(=O)CN1C(=O)CCC1=O)c1ccc(Cl)s1,train,5,0,1,42914
neg,NEG-C007340,COC(CNC(=O)CN1C(=O)CCC1=O)c1cccc(F)c1,train,8,0,1,95739
neg,NEG-C007342,COC(CNC(=O)Nc1ccc2c(c1)OCO2)c1cccc(F)c1,train,8,0,1,166915
neg,NEG-C007344,COC(CNC(=O)Nc1ccccc1C)c1ccc(Cl)s1,train,5,0,1,95068
neg,NEG-C007346,COC(CNC(=O)Nc1cccs1)c1cc2ccccc2o1,train,5,0,1,127306
neg,NEG-C007348,COC(CNC(=O)c1cnc(-c2ccccc2)nc1)c1ccccc1,train,5,0,1,279972
neg,NEG-C007351,COC(CNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)c1ccsc1,train,8,0,1,92724
neg,NEG-C007352,COC(CNS(=O)(=O)c1ccc(Cl)s1)c1ccco1,train,5,0,1,12675
neg,NEG-C007354,COC(CS(=O)(=O)Nc1ccc(C(=O)O)cc1C)C1CCOCC1,train,6,0,1,152201
neg,NEG-C007355,COC(CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)O)C1CC1,train,5,0,1,45012
neg,NEG-C007356,COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F,train,8,0,1,517168
neg,NEG-C007357,COC(O)(CC(C)C)C1Oc2cc(C)[nH]c(=O)c2O1,train,8,0,1,50803
neg,NEG-C007359,COC1(C(=O)NC2CCC(C(=O)O)CC2)CCCCC1,train,5,0,1,114581
neg,NEG-C007362,COC1(C(=O)Nc2csc(C(N)=O)c2)CCCCCC1,train,8,0,1,75288
neg,NEG-C007364,COC1(C(=O)O)CCN(Cc2nc(C(C)(C)C)cs2)CC1,train,5,0,1,113560
neg,NEG-C007366,COC1(C(=O)O)CCN(S(=O)(=O)c2ccc(C#N)s2)CC1,train,8,0,1,26894
neg,NEG-C007368,COC1(C(=O)O)CCOC1,train,4,0,1,428567
neg,NEG-C007369,COC1(C(=O)O)CCS(=O)(=O)C1,train,8,0,1,428615
neg,NEG-C007370,COC1(C)C(O)C(=O)C(C)=C(Oc2cc(C)cc(O)c2C)C1O,train,5,0,1,526030
neg,NEG-C007371,COC1(C)CCCN(C(=O)Nc2ccnnc2C)C1,train,8,0,1,51335
neg,NEG-C007377,COC1(CNC(=O)CCC(F)(F)F)CCN(S(C)(=O)=O)CC1,train,5,0,1,32932
neg,NEG-C007378,COC1(CNC(=O)CCc2c(C)noc2C)CCSCC1,train,5,0,1,113572
neg,NEG-C007379,COC1(CNC(=O)CCc2ccc(C(F)(F)F)cc2)CCN(S(C)(=O)=O)CC1,train,5,0,1,232762
neg,NEG-C007380,COC1(CNC(=O)N2CCS(=O)(=O)CC2C)CCC1,train,5,0,1,33418
neg,NEG-C007382,COC1(CNC(=O)c2cc(C)oc2C)CCN(S(C)(=O)=O)CC1,train,2,0,1,113673
neg,NEG-C007384,COC1(CNC(=O)c2ccoc2)CCN(S(C)(=O)=O)CC1,train,5,0,1,51263
neg,NEG-C007385,COC1(CNS(=O)(=O)C2CC2)CCN(S(C)(=O)=O)CC1,train,8,0,1,19345
neg,NEG-C007387,COC1(CS(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CCCCC1,train,8,0,1,197479
neg,NEG-C007388,COC1(c2ccc(C(=O)O)cn2)CCOCC1,train,7,0,1,450264
neg,NEG-C007389,COC1(c2cccc(OP(=O)(O)O)c2)OOC12C1CC3CC(C1)CC2C3,train,5,0,1,230043
neg,NEG-C007390,COC1=C(C)C(=O)c2c(cc(O)c3c2OC(C)C3(C)CCC=C(C)C)C1=O,train,5,0,1,341654
neg,NEG-C007391,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O,train,5,0,1,461220
neg,NEG-C007393,COC1=CC(=O)CC(C)C12Oc1cc(OC)cc(O)c1C2=O,train,8,0,1,129102
neg,NEG-C007394,COC1=Cc2c(nc3n(c2=O)C(C)C(=O)NC3(O)C(C)C)OC=C1,train,8,0,1,139512
neg,NEG-C007395,COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)cc5c(oc(=O)c6c(C)ccc(C(=O)O)c65)c34)OC(C)C(O)C2O)C1O,train,5,0,1,410541
neg,NEG-C007396,COC1C2CC3CN(C(=O)Nc4c(-c5cnn(C)c5)nc5ccccn45)C1C3C2,train,5,0,1,318791
neg,NEG-C007399,COC1CC(OC(O)C(O)C(O)C(O)C(O)CO)c2c(cc3cc(C)oc(=O)c3c2O)OC1=O,train,5,0,1,322424
neg,NEG-C007400,COC1CC/C=C(\C)C(=O)Nc2cc(O)cc(c2)CC(C)CC(OC)C(O)C(C)/C=C(\C)C1OC(N)=O,train,8,0,1,401113
neg,NEG-C007401,COC1CCC(C(=O)O)(n2cc(-c3ccccc3)cn2)CC1,train,8,0,1,179766
neg,NEG-C007402,COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C3=CCCCC3)sc2C(=O)O)CC1,train,5,0,1,389556
neg,NEG-C007403,COC1CCCC(C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1,train,5,0,1,526025
neg,NEG-C007405,COC1CCCC1CNC(=O)C1CCN(c2ccc(C#N)cc2F)CC1,train,2,0,1,296239
neg,NEG-C007406,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,train,7,0,1,542758
neg,NEG-C007407,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1,train,5,0,1,451636
neg,NEG-C007408,COC1CCN(C(=O)c2ccc(C(=O)O)cc2Cl)CC1,train,8,0,1,65587
neg,NEG-C007409,COC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2F)CC1,train,8,0,1,45319
neg,NEG-C007411,COCC(=O)N1CCN(C(=O)Cn2nnnc2-c2ccccc2)CC1,train,5,0,1,144384
neg,NEG-C007412,COCC(=O)N1CCN(C(=O)NCc2ccc(-n3ccnc3)c(F)c2)CC1,train,5,0,1,224168
neg,NEG-C007413,COCC(=O)N1CCN(C(=O)c2c[nH]cc2Cc2ccccc2)CC1,train,8,0,1,261948
neg,NEG-C007414,COCC(=O)N1CCN(C(=O)c2ccn[nH]2)CC1,train,5,0,1,17563
neg,NEG-C007415,COCC(=O)N1CCc2c(NS(=O)(=O)c3cc(F)ccc3Cl)cccc21,train,8,0,1,163259
neg,NEG-C007417,COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1,train,5,0,1,392062
neg,NEG-C007419,COCC(=O)N[C@H]1C[C@@H](CO)N(Cc2cn[nH]c2-c2ccccc2)C1,train,5,0,1,231720
neg,NEG-C007420,COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I,train,16,0,1,230506
neg,NEG-C007424,COCC(C)(C)NC(=O)c1ccc(C(=O)O)cc1,train,4,0,1,47757
neg,NEG-C007428,COCC(C)(CC(=O)O)NC(=O)c1cccc2c1ccn2C,train,8,0,1,142779
neg,NEG-C007429,COCC(C)NC(=O)C1CCCN(C(=O)Nc2cccc(C)c2)C1,train,7,0,1,235989
neg,NEG-C007431,COCC(C)Oc1ccc(Cl)cc1S(=O)(=O)NC(=O)C1CCCOC1,train,5,0,1,147859
neg,NEG-C007432,COCC(C)Oc1ccc(Cl)cc1S(=O)(=O)NC(=O)c1ccnc(C)c1,train,7,0,1,174088
neg,NEG-C007435,COCC(NS(=O)(=O)c1ccc(C)cc1C)C(=O)O,train,8,0,1,31039
neg,NEG-C007436,COCC(NS(=O)(=O)c1cnc(C(C)C)[nH]1)C(=O)O,train,8,0,1,5580
neg,NEG-C007437,COCC(O)CN(CCO)CC(O)Cn1ccc2ccccc21,train,4,0,1,195636
neg,NEG-C007439,COCC1(C(=O)Nc2c(C)c(C(F)(F)F)nn2C)CCC1,train,8,0,1,48551
neg,NEG-C007440,COCC1(C(=O)O)CCN(C(=O)Nc2ccc(C(F)(F)F)nc2)C1,train,8,0,1,65810
neg,NEG-C007442,COCC1(C(=O)O)CCN(C(=O)c2ccc3c(c2)CCCC3)C1,train,8,0,1,229815
neg,NEG-C007443,COCC1(C(=O)O)CCN(S(=O)(=O)c2ccoc2)CC1,train,8,0,1,31078
neg,NEG-C007444,COCC1(C(=O)O)CCN(c2nccn3nc(C(F)(F)F)cc23)C1,train,5,0,1,63606
neg,NEG-C007446,COCC1(C)CCN(C(=O)Nc2cnn(-c3ncccn3)c2)CC1,train,4,0,1,149717
neg,NEG-C007449,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1,train,8,0,1,534684
neg,NEG-C007450,COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1,train,5,0,1,323501
neg,NEG-C007452,COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O,train,5,0,1,542284
neg,NEG-C007453,COCC1OC(OC(CCCCCC(C)=O)CCCCCC(=O)O)C(O)C(O)C1O,train,5,0,1,327719
neg,NEG-C007454,COCC1OC(OC2OC(=O)C(C(O)c3ccccc3)=C2c2ccccc2)C(NC(C)=O)C(O)C1O,train,5,0,1,387047
neg,NEG-C007456,COCCC(=O)N1CCC(NC(=O)c2cnc(C(=O)O)cn2)CC1,train,8,0,1,106884
neg,NEG-C007458,COCCC(C)(O)CNC(=O)C1(c2ccccc2)CCOCC1,train,4,0,1,236536
neg,NEG-C007461,COCCC1(CNC(=O)Nc2cccc(-n3ccnn3)c2)CC1,train,8,0,1,146388
neg,NEG-C007462,COCCC1(NC(=O)NCc2nc(-c3ccccn3)n[nH]2)CCCC1,train,8,0,1,193580
neg,NEG-C007463,COCCC1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1,train,4,0,1,227532
neg,NEG-C007464,COCCCN(C)C(=O)Nc1ccc(S(=O)(=O)N(C)C)c(C)c1,train,8,0,1,114412
neg,NEG-C007465,COCCCN1C(=O)C(CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccccc1,train,8,0,1,312406
neg,NEG-C007466,COCCCN1C(=O)C(O)=C(C(=O)C2CC2)C1c1ccc(OC)c(OC)c1,train,8,0,1,296116
neg,NEG-C007468,COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,5,0,1,321700
neg,NEG-C007469,COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl,train,5,0,1,261351
neg,NEG-C007470,COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2C)c1=O,train,8,0,1,380065
neg,NEG-C007471,COCCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1,train,8,0,1,323414
neg,NEG-C007472,COCCCNC(=O)Cn1cc(S(=O)(=O)c2ccc(F)cc2)c2ccccc21,train,8,0,1,284476
neg,NEG-C007474,COCCCNS(=O)(=O)c1cc2c3c(c1)C(C)C(=O)N3CCC2,train,5,0,1,463967
neg,NEG-C007475,COCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12,train,6,0,1,250053
neg,NEG-C007476,COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,train,12,0,1,407936
neg,NEG-C007477,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C,train,5,0,1,221457
neg,NEG-C007483,COCCN(Cc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1,train,8,0,1,152635
neg,NEG-C007485,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,train,5,0,1,477140
neg,NEG-C007487,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,train,5,0,1,496973
neg,NEG-C007489,COCCN1CC(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)CC1=O,train,8,0,1,265807
neg,NEG-C007490,COCCN1CC2=C(C1=O)C(c1ccccc1F)NC(=O)N2,train,5,0,1,92905
neg,NEG-C007491,COCCN1CCC(CNC(=O)Nc2ccc(F)c(Cl)c2)C1,train,3,0,1,107654
neg,NEG-C007492,COCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1,train,4,0,1,464601
neg,NEG-C007494,COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O,train,5,0,1,477339
neg,NEG-C007496,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1,train,4,0,1,510775
neg,NEG-C007499,COCCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl,train,8,0,1,220231
neg,NEG-C007500,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,train,5,0,1,524021
neg,NEG-C007501,COCCNC(=O)CSc1nc(-c2ccc(C)cc2)[nH]c1-c1ccccc1,train,5,0,1,315627
neg,NEG-C007502,COCCNC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(C)c1C,train,5,0,1,353774
neg,NEG-C007504,COCCNC(=O)Cc1ccc(NC(=O)c2ccsc2)cc1,train,8,0,1,134965
neg,NEG-C007507,COCCNC(=O)Nc1c(C(=O)OC)sc2nc(-c3ccccc3)nc(C)c12,train,5,0,1,254240
neg,NEG-C007509,COCCNC(=O)c1c(NC(=O)c2cc(-c3ccccc3O)n[nH]2)sc2c1CCCC2,train,8,0,1,338277
neg,NEG-C007511,COCCNC(=O)c1cccc(NC(=O)C2CCCCC2)c1,train,7,0,1,192540
neg,NEG-C007512,COCCNC(=O)c1cccc(NC(=O)Cc2ccccc2)c1,train,8,0,1,217429
neg,NEG-C007513,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,train,16,0,2,509798
neg,NEG-C007514,COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)nc1,train,8,0,1,412284
neg,NEG-C007515,COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1,train,8,0,1,408345
neg,NEG-C007516,COCCNS(=O)(=O)c1ccc(-c2c(C)noc2C)cc1,train,8,0,1,71812
neg,NEG-C007517,COCCNS(=O)(=O)c1cccc2cnccc12,train,5,0,1,26712
neg,NEG-C007519,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,train,16,0,1,321846
neg,NEG-C007520,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,train,13,0,1,392389
neg,NEG-C007521,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1,train,5,0,1,485826
neg,NEG-C007522,COCCOC(=O)N1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)C(C(=O)NO)C1,train,8,0,1,312176
neg,NEG-C007523,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12,train,5,0,1,545610
neg,NEG-C007524,COCCOC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12,train,8,0,1,367468
neg,NEG-C007525,COCCOC1CCC(Nc2cc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1,train,4,0,1,342119
neg,NEG-C007526,COCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1,train,4,0,1,147639
neg,NEG-C007527,COCCOCCc1c(C)c2cc(OC)c(O)c(C=O)c2oc1=O,train,5,0,1,181906
neg,NEG-C007529,COCCOc1cc(C(=O)NCc2c[nH]c3ccccc23)ccn1,train,5,0,1,213667
neg,NEG-C007530,COCCOc1cc(C(=O)NCc2nnnn2-c2ccc(C)cc2)ccn1,train,8,0,1,219740
neg,NEG-C007531,COCCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccn1,train,8,0,1,127716
neg,NEG-C007532,COCCOc1cc(C(=O)Nc2ccccc2C(C)C)ccn1,train,5,0,1,224465
neg,NEG-C007534,COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1,train,13,0,1,367052
neg,NEG-C007536,COCCOc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)cc1,train,8,0,1,333620
neg,NEG-C007537,COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)C1=COCC1,train,8,0,1,65634
neg,NEG-C007538,COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)Cn1cncn1,train,8,0,1,42988
neg,NEG-C007541,COCCOc1cnc(Sc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cn1,train,6,0,1,364911
neg,NEG-C007542,COCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)CCl)cc2)n1,train,3,0,1,242614
neg,NEG-C007544,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,train,8,0,1,447045
neg,NEG-C007545,COCCS(=O)(=O)NCc1nc2c(F)c(F)ccc2[nH]1,train,8,0,1,14210
neg,NEG-C007546,COCCS(=O)(=O)Nc1ccc2[nH]ncc2c1Cl,train,5,0,1,2326
neg,NEG-C007547,COCCc1nsc(NC[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)n1,train,8,0,1,237144
neg,NEG-C007548,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1,train,8,0,1,450566
neg,NEG-C007549,COCCn1c(C(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)cc2ccccc21,train,8,0,1,384214
neg,NEG-C007550,COCCn1c(C(=O)NCCc2c[nH]c3ccc(OC)cc23)cc2ccccc21,train,5,0,1,354857
neg,NEG-C007551,COCCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2ccccc21,train,5,0,1,335949
neg,NEG-C007553,COCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21,train,8,0,1,303301
neg,NEG-C007556,COCCn1c(SCc2ccccc2F)nnc1-c1c[nH]c2ccccc12,train,8,0,1,279865
neg,NEG-C007557,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O,train,8,0,1,473503
neg,NEG-C007558,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,train,7,0,1,496724
neg,NEG-C007559,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21,train,5,0,1,545182
neg,NEG-C007560,COCCn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21,train,5,0,1,335954
neg,NEG-C007561,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,train,6,0,1,496749
neg,NEG-C007562,COCCn1cc(CC(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21,train,5,0,1,353303
neg,NEG-C007563,COCCn1cc(CC(=O)Nc2n[nH]c(Cc3ccc(OC)cc3)n2)c2ccccc21,train,8,0,1,355177
neg,NEG-C007565,COCCn1cc(S(=O)(=O)N(C)CC(=O)O)cn1,train,5,0,1,442735
neg,NEG-C007566,COCCn1cc(S(=O)(=O)Nc2c(F)ccc(C)c2C(=O)O)cn1,train,8,0,1,66125
neg,NEG-C007567,COCCn1cc([C@@H]2OCC[C@H]2NC(=O)c2ccc(Cl)cc2)cn1,train,8,0,1,178550
neg,NEG-C007568,COCCn1ccc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C)n1,train,5,0,1,97409
neg,NEG-C007569,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,train,4,0,1,491162
neg,NEG-C007570,COCCn1nc(C)c(CN(C)C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c1C,train,5,0,1,272108
neg,NEG-C007571,COCCn1nc(C)c(NC(=O)N2CCNC(=O)C2C)c1C,train,8,0,1,78821
neg,NEG-C007572,COCCn1nc(C)c(NS(=O)(=O)c2ccc(C(=O)O)c(F)c2)c1C,train,8,0,1,98885
neg,NEG-C007575,COCOc1ccc(NC(=O)c2cccc(Nc3cnccn3)c2)cc1,train,16,0,1,247157
neg,NEG-C007576,COC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,train,4,0,1,251049
neg,NEG-C007577,COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1,train,8,0,1,381193
neg,NEG-C007581,COCc1c(C(=O)O)sc2cccc(F)c12,train,5,0,1,20761
neg,NEG-C007582,COCc1c(C(=O)O)sc2ccccc12,train,5,0,1,10983
neg,NEG-C007583,COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1,train,12,0,1,388691
neg,NEG-C007584,COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(CO)c1O2,train,5,0,1,247991
neg,NEG-C007585,COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(O)c1O2,train,5,0,1,205480
neg,NEG-C007588,COCc1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c(N)n1,train,8,0,1,63200
neg,NEG-C007592,COCc1cc(Cl)ccc1NC(=O)C1(C(F)(F)F)CCOCC1,train,5,0,1,95008
neg,NEG-C007593,COCc1cc(NC(=O)NC2CCOC(C)(C)C2)ncn1,train,5,0,1,78212
neg,NEG-C007594,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,train,8,0,1,463654
neg,NEG-C007595,COCc1ccc(C(=O)Nc2cc(C)nc3c(F)cc(F)cc23)o1,train,8,0,1,159077
neg,NEG-C007598,COCc1cccc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)c1,train,8,0,1,195333
neg,NEG-C007599,COCc1ccccc1S(=O)(=O)N1CCC(C2(C)NC(=O)NC2=O)CC1,train,7,0,1,190596
neg,NEG-C007602,COCc1cn(C2CCN(C(=O)Nc3c(F)cccc3F)C2)nn1,train,5,0,1,95546
neg,NEG-C007603,COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,train,5,0,1,103271
neg,NEG-C007604,COCc1cncc(C(=O)N2CCCC(C(=O)O)C2)c1,train,5,0,1,71676
neg,NEG-C007605,COCc1csc(C(=O)N2CCC(C(=O)O)CC2)c1,train,5,0,1,47964
neg,NEG-C007606,COCc1nc(C)cc(N2CC(c3n[nH]c(C)n3)C2)n1,train,5,0,1,49539
neg,NEG-C007607,COCc1nc(NC(=O)C(CCSC)n2cccc2)n[nH]1,train,8,0,1,50576
neg,NEG-C007610,COCc1nc(NC(=O)CC2(n3cccc3)CCCCC2)n[nH]1,train,5,0,1,151531
neg,NEG-C007611,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2,train,5,0,1,452646
neg,NEG-C007612,COCc1nc2n(n1)CC(Nc1nc3ccccc3o1)CC2,train,8,0,1,97298
neg,NEG-C007613,COCc1ncc(C(=O)NCC2(O)CCC(F)(F)CC2)s1,train,8,0,1,48461
neg,NEG-C007615,COCc1nnc(NC(=O)C(CC(C)C)n2cccc2)s1,train,8,0,1,75768
neg,NEG-C007616,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,train,8,0,1,451681
neg,NEG-C007617,COCc1nnc(NC(=O)Cn2cc(OC)c(=O)cc2C)s1,train,5,0,1,46144
neg,NEG-C007618,COCc1nnc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)s1,train,8,0,1,83118
neg,NEG-C007620,COCc1nnc(NS(=O)(=O)c2c(C)cc(C)cc2C)s1,train,8,0,1,47147
neg,NEG-C007623,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1,train,10,0,1,497708
neg,NEG-C007624,CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1,train,8,0,1,387326
neg,NEG-C007625,CO[C@@H](C[C@@H]1CC[C@@H](C)[C@](O)(C(=O)C(=O)N2CCCC[C@H]2C(=O)O)O1)/C(C)=C/C=C/C=C/[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C/[C@@H](C)C(=O)/C=C/[C@H](C)C[C@@H]1CC[C@@H](O)[C@H](OC)C1,train,5,0,1,425220
neg,NEG-C007626,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O,train,5,0,1,493608
neg,NEG-C007629,CO[C@@H]1C[C@@H](C(=O)O)N(S(C)(=O)=O)C1,train,8,0,1,431898
neg,NEG-C007630,CO[C@@H]1[C@@H](C)O[C@@H](Oc2cc3cc4c(c(O)c3c(O)c2C)C(=O)[C@@H](O[C@H]2C[C@@H](OC3C[C@@H](O[C@H]5C[C@](C)(O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C4)C[C@H]1O[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1,train,4,0,1,425634
neg,NEG-C007631,CO[C@@H]1[C@@H](C)O[C@@H](Oc2cc3cc4c(c(O)c3c(O)c2C)C(=O)[C@@H](O[C@H]2C[C@@H](OC3C[C@@H](O[C@H]5C[C@](C)(O)[C@H](OC(=O)C(C)C)[C@@H](C)O5)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C4)C[C@H]1O[C@H]1C[C@@H](O)[C@H](OC(C)=O)[C@@H](C)O1,train,6,0,1,426715
neg,NEG-C007632,CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C,train,8,0,1,409088
neg,NEG-C007633,CO[C@@H]1[C@@H](OC)[C@H](C)[C@@](O)(CC(=O)O)O[C@H]1[C@H](C)[C@H]1O[C@@]2(CC[C@@](C)([C@H]3CC[C@@](C)([C@@H]4O[C@@H]([C@H]5O[C@](C)(O)[C@H](C)C[C@@H]5C)C[C@@H]4OC4C[C@H](OC)[C@@H](OC)[C@H](C)O4)O3)O2)C[C@H](O)[C@H]1C,train,5,0,1,423464
neg,NEG-C007634,CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,train,5,0,1,4601
neg,NEG-C007635,CO[C@@H]1[C@H](OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,train,11,0,1,496452
neg,NEG-C007636,CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,train,5,0,1,481009
neg,NEG-C007638,CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,train,13,0,1,169338
neg,NEG-C007639,CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21,train,8,0,1,98613
neg,NEG-C007641,CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21,train,5,0,1,131521
neg,NEG-C007643,CO[C@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)[C@@H](C)OC,train,7,0,1,248065
neg,NEG-C007644,CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1,train,5,0,1,416205
neg,NEG-C007645,CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)C(C)=CCCC2=C(O)C(=O)C=C(NC(=O)C1)C2=O,train,5,0,1,416124
neg,NEG-C007646,CO[C@H]1/C=C/CC/C=C/C(=O)O[C@H]([C@H](C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=C[C@@H](C)[C@@H]1O,train,8,0,1,552750
neg,NEG-C007648,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,train,10,0,1,556537
neg,NEG-C007649,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,train,6,0,1,422928
neg,NEG-C007650,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,train,10,0,1,421621
neg,NEG-C007651,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C2=NC3(CCN(CC(C)C)CC3)NC2=C(NC(=O)/C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)C4=O,train,6,0,1,422938
neg,NEG-C007653,CO[C@H]1CCCC[C@@H]1NC(=O)c1cccc(CC(=O)O)c1,train,5,0,1,147301
neg,NEG-C007654,CO[C@H]1CC[C@@H](O[C@H]2C[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)/C=C(\C)C(=O)[C@H](C)C[C@H](C)C(=O)O)O4)O3)O[C@]3(O[C@@H]([C@H]4O[C@@](O)(CO)[C@H](C)C[C@@H]4C)C[C@@H]3C)[C@@H]2C)O[C@@H]1C,train,13,0,1,500128
neg,NEG-C007655,CO[C@H]1C[C@@H](C(N)=O)N(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)C1,train,8,0,1,170690
neg,NEG-C007659,CO[C@H]1[C@H](O)C[C@H](O[C@@H]2C[C@H](Oc3cc4cc5c(c(O)c4c(O)c3C)C(=O)[C@@H](O[C@H]3C[C@@H](OC4C[C@@H](O[C@H]6C[C@](C)(O)[C@H](OC(C)=O)[C@@H](C)O6)[C@@H](O)[C@@H](C)O4)[C@H](O)[C@@H](C)O3)[C@H]([C@H](OC)C(=O)[C@@H](O)[C@@H](C)O)C5)O[C@H](C)[C@H]2OC(C)=O)O[C@@H]1C,train,6,0,1,426381
neg,NEG-C007660,CO[C@H]1c2cc(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)C2[C@@H]1OC3=O,train,8,0,1,324941
neg,NEG-C007661,CO[C@H]1c2cc(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)[C@@H]2[C@@H]1OC3=O,train,8,0,1,324967
neg,NEG-C007662,COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O,train,8,0,1,118128
neg,NEG-C007663,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O,train,5,0,1,486382
neg,NEG-C007664,COc1c(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O,train,5,0,1,335004
neg,NEG-C007667,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C,train,14,0,1,385808
neg,NEG-C007669,COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O,train,5,0,1,117981
neg,NEG-C007670,COc1c(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2)ccc(O)c1O,train,8,0,1,314679
neg,NEG-C007671,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C,train,5,0,1,487086
neg,NEG-C007672,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1O,train,5,0,1,122036
neg,NEG-C007676,COc1c(C(=O)O)cnc2ccccc12,train,5,0,1,21020
neg,NEG-C007677,COc1c(C(=O)O)oc2ccccc12,train,5,0,1,8628
neg,NEG-C007679,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,train,8,0,1,543375
neg,NEG-C007680,COc1c(C(C)C)cc2c(c1O)[C@@]1(C(=O)O)CCCC(C)(C)C1CC2,train,8,0,1,326210
neg,NEG-C007681,COc1c(C(C)C)cc2c(c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2,train,8,0,1,326252
neg,NEG-C007683,COc1c(C(O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2,train,4,0,1,319139
neg,NEG-C007684,COc1c(C)c(C(=O)c2ccc(N)c(C(=O)O)c2)n2ccccc12,train,5,0,1,204317
neg,NEG-C007685,COc1c(C)c(O)c(C(=O)O)c2c1C(=O)OC2O,train,8,0,1,11053
neg,NEG-C007687,COc1c(C)c(O)cc2c1C(=O)c1ccccc1C2=O,train,8,0,1,117905
neg,NEG-C007688,COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3c(C)cc(O)c(C)c3O)c(C)c2OC)c(C)c(C)c1C(=O)O,train,8,0,1,409044
neg,NEG-C007690,COc1c(C)c2c(c(O)c1C/C=C(\C)CC/C=C(\C)CCC(=O)O)C(=O)OC2,train,5,0,1,343894
neg,NEG-C007691,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,train,16,0,1,181880
neg,NEG-C007692,COc1c(C)cc(C)cc1S(=O)(=O)Nc1c(C)noc1C,train,8,0,1,71768
neg,NEG-C007693,COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@]3(C)C(N)=O)cc1C,train,8,0,1,405898
neg,NEG-C007694,COc1c(C)cc(S(=O)(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1C,train,8,0,1,292611
neg,NEG-C007695,COc1c(C)ccc(NC(=O)C(C)n2cnc3c(N)ncnc32)c1C,train,5,0,1,181603
neg,NEG-C007696,COc1c(C)cccc1C(=O)NCCNC(=O)c1cccs1,train,5,0,1,134955
neg,NEG-C007698,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C,train,5,0,1,454212
neg,NEG-C007699,COc1c(C)cnc(C[S+]([O-])c2nc3sccc3[nH]2)c1C,train,8,0,2,64054
neg,NEG-C007701,COc1c(C2=CC(=O)CC(OC)C(=O)O2)cc(O)c(-c2ccc(O)cc2)c1O,train,5,0,1,278920
neg,NEG-C007702,COc1c(C2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)ccc(O)c1CC=C(C)C,train,8,0,1,387585
neg,NEG-C007703,COc1c(C2COc3cc4c(c(O)c3C2=O)C=CC(C)(C)O4)ccc(O)c1CC=C(C)C,train,4,0,1,386638
neg,NEG-C007704,COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2,train,5,0,1,550536
neg,NEG-C007705,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C,train,8,0,1,550701
neg,NEG-C007706,COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12,train,5,0,1,486623
neg,NEG-C007707,COc1c(CC=C(C)C)c(O)cc2oc(=O)c3c4ccc(O)cc4oc3c12,train,8,0,1,306086
neg,NEG-C007708,COc1c(CCC(=O)O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,520833
neg,NEG-C007710,COc1c(Cl)cc(-c2nc3ncccc3o2)cc1NC(C)=O,train,5,0,1,83232
neg,NEG-C007711,COc1c(Cl)cc(C(=O)Nc2cccc3ncccc23)cc1Cl,train,8,0,1,156347
neg,NEG-C007712,COc1c(Cl)cc(NC(=O)c2cnn(-c3ccccn3)c2C)cc1Cl,train,8,0,1,158583
neg,NEG-C007714,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,train,6,0,1,498132
neg,NEG-C007715,COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCCCC1,train,8,0,1,391933
neg,NEG-C007716,COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1,train,5,0,1,384510
neg,NEG-C007717,COc1c(Nc2ncc(Cl)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc2c1CC[C@@H](N1CCOCC1)CC2,train,8,0,1,497521
neg,NEG-C007718,COc1c(O)c(C)cc2c1C(=O)c1c(O)cccc1C2=O,train,5,0,1,118068
neg,NEG-C007719,COc1c(O)c(C)cc2oc(NC(C)C(=O)O)c(O)c(=O)c12,train,5,0,1,65018
neg,NEG-C007720,COc1c(O)c(Cl)c2c(c1O)C(=O)OC(C)C2O,train,13,0,1,11263
neg,NEG-C007723,COc1c(O)cc(/C=C/c2cc(O)cc(O)c2)cc1O,train,4,0,1,88815
neg,NEG-C007724,COc1c(O)cc(O)c2c(=O)c3ccc(O)cc3oc12,train,5,0,1,453254
neg,NEG-C007725,COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,train,8,0,1,117955
neg,NEG-C007727,COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c34,train,6,0,1,332163
neg,NEG-C007728,COc1c(O)cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2,train,8,0,1,122246
neg,NEG-C007729,COc1c(O)cc2c(c1O)C(=O)OC(C)C2O,train,5,0,1,13856
neg,NEG-C007730,COc1c(O)cc2c(c1O)C(=O)OC(C)C2Oc1cc2c(c(O)c1OC)C(=O)OC(C)C2O,train,13,0,1,334844
neg,NEG-C007733,COc1c(O)cc2c(c1O)C(C(C)O)OC2=O,train,8,0,1,13861
neg,NEG-C007735,COc1c(O)cc2c(c1O)[C@@H]1O[C@H](COC(=O)c3cc(O)c(O)c(O)c3)[C@@H](O)[C@H](O)[C@H]1OC2=O,train,8,0,1,309679
neg,NEG-C007738,COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O,train,5,0,1,160774
neg,NEG-C007739,COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,train,5,0,1,118118
neg,NEG-C007741,COc1c(O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c1O,train,5,0,1,414082
neg,NEG-C007743,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,train,8,0,1,367773
neg,NEG-C007744,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O,train,8,0,1,549422
neg,NEG-C007747,COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CCC(C)(C)O4,train,4,0,1,367799
neg,NEG-C007748,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,train,9,0,1,460971
neg,NEG-C007749,COc1c(O)ccc(O)c1-c1cc(=O)c2c(O)cc(O)c(OC)c2o1,train,4,0,1,160795
neg,NEG-C007750,COc1c(O)ccc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc12,train,5,0,1,283749
neg,NEG-C007751,COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12,train,5,0,1,462050
neg,NEG-C007752,COc1c(O)ccc2c(=O)c3c(O)cccc3oc12,train,8,0,1,55829
neg,NEG-C007753,COc1c(O)ccc2c1C(=O)c1c(O)cc(C)cc1[C@@H]2[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,338890
neg,NEG-C007754,COc1c(OC)c(O)c2c3c(cc4ccccc42)NC(=O)c13,train,5,0,1,158295
neg,NEG-C007755,COc1c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(=O)c2c1O,train,3,0,1,419661
neg,NEG-C007756,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,train,16,0,1,332113
neg,NEG-C007757,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,train,5,0,1,544883
neg,NEG-C007759,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,train,8,0,1,544888
neg,NEG-C007760,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)O)cc2ccoc12,train,5,0,1,226521
neg,NEG-C007761,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2oc(=O)ccc2c1O,train,5,0,1,136228
neg,NEG-C007763,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12,train,5,0,1,545223
neg,NEG-C007764,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)c3c(O)ccc(O)c3oc12,train,8,0,1,283800
neg,NEG-C007765,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,train,5,0,1,489906
neg,NEG-C007767,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,train,8,0,1,335071
neg,NEG-C007768,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,train,8,0,1,334820
neg,NEG-C007769,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,train,5,0,1,489935
neg,NEG-C007770,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,train,4,0,1,334931
neg,NEG-C007771,COc1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,train,3,0,1,393705
neg,NEG-C007772,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl,train,2,0,1,506998
neg,NEG-C007773,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C,train,4,0,1,538052
neg,NEG-C007777,COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]1O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)C2,train,5,0,1,396041
neg,NEG-C007778,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O,train,3,0,1,527122
neg,NEG-C007782,COc1c[nH]c(C(=O)N2CCOC(c3ccccc3)C2)cc1=O,train,8,0,1,171657
neg,NEG-C007784,COc1cc(-c2c(C)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)oc(=O)c1,train,5,0,1,260868
neg,NEG-C007786,COc1cc(-c2c(NC(=O)c3ccco3)oc3c(C)cccc3c2=O)cc(OC)c1OC,train,8,0,1,363373
neg,NEG-C007787,COc1cc(-c2c3c(c(O)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC,train,8,0,1,329762
neg,NEG-C007788,COc1cc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C4OC(=O)/C=C/c4ccc(O)c(O)c4)c(O)cc3o2)ccc1O,train,4,0,1,421596
neg,NEG-C007789,COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc(O)c1OC,train,8,0,1,205448
neg,NEG-C007790,COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1O,train,8,0,1,160680
neg,NEG-C007791,COc1cc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)ccc1O,train,5,0,1,354146
neg,NEG-C007792,COc1cc(-c2cc(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3o2)ccc1O,train,8,0,1,334944
neg,NEG-C007793,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O,train,7,0,1,160688
neg,NEG-C007795,COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)cc3o2)ccc1O,train,4,0,1,393751
neg,NEG-C007796,COc1cc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)ccc1O,train,2,0,1,399421
neg,NEG-C007797,COc1cc(-c2cc(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3o2)cc(OC)c1O,train,5,0,1,354141
neg,NEG-C007798,COc1cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC,train,7,0,1,549248
neg,NEG-C007800,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl,train,5,0,1,525263
neg,NEG-C007801,COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CCNCC2,train,5,0,1,313698
neg,NEG-C007802,COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O,train,5,0,1,489848
neg,NEG-C007804,COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)ccc1O,train,4,0,1,160738
neg,NEG-C007805,COc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,train,8,0,1,118073
neg,NEG-C007807,COc1cc(-c2n[nH]c(=S)o2)cc(OC)c1OC,train,5,0,1,13506
neg,NEG-C007808,COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)sc2CCC2CCCCC2)c(OC)cc1Cl,train,5,0,1,410585
neg,NEG-C007809,COc1cc(-c2nc3ccccc3s2)cc(Br)c1O,train,5,0,1,55105
neg,NEG-C007812,COc1cc(-c2nnn(-c3ccccc3)c2N)cc(OC)c1OC,train,5,0,1,172528
neg,NEG-C007813,COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,8,0,1,403340
neg,NEG-C007814,COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,train,6,0,1,415264
neg,NEG-C007815,COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,4,0,1,403330
neg,NEG-C007816,COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)ccc1O,train,5,0,1,414119
neg,NEG-C007817,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(OC)c1O,train,8,0,1,160787
neg,NEG-C007818,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,train,4,0,1,118100
neg,NEG-C007819,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O,train,3,0,1,332171
neg,NEG-C007820,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)ccc1O,train,6,0,1,335017
neg,NEG-C007821,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,train,8,0,1,497491
neg,NEG-C007822,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,8,0,1,334975
neg,NEG-C007824,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,8,0,1,497416
neg,NEG-C007825,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,train,10,0,2,414078
neg,NEG-C007826,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)ccc1O,train,5,0,1,497468
neg,NEG-C007827,COc1cc(-c2oc3cc(O)cc(OC)c3c(=O)c2O)ccc1O,train,8,0,1,160730
neg,NEG-C007828,COc1cc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)ccc1O,train,5,0,1,247927
neg,NEG-C007829,COc1cc(-n2c(=S)[nH]c3ccccc3c2=O)c(Cl)cc1Cl,train,3,0,1,80924
neg,NEG-C007832,COc1cc(/C=C(\C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F,train,8,0,1,347453
neg,NEG-C007833,COc1cc(/C=C(\C#N)C(=O)O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F,train,5,0,1,273739
neg,NEG-C007834,COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O,train,4,0,1,240348
neg,NEG-C007835,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O,train,5,0,1,486659
neg,NEG-C007837,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O,train,8,0,1,278818
neg,NEG-C007838,COc1cc(/C=C/C(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O,train,5,0,1,314788
neg,NEG-C007839,COc1cc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)ccc1O,train,10,0,1,215759
neg,NEG-C007840,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,train,8,0,1,511201
neg,NEG-C007841,COc1cc(/C=C/C(=O)NCCCCNC(C)=O)ccc1O,train,8,0,1,148608
neg,NEG-C007842,COc1cc(/C=C/C(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O,train,5,0,1,282662
neg,NEG-C007843,COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc(OC)c1O,train,8,0,1,257811
neg,NEG-C007844,COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O,train,5,0,1,215608
neg,NEG-C007846,COc1cc(/C=C/C(=O)OC(C)(C)C(OC2OC(CO)C(O)C(O)C2O)C(=O)OCc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)ccc1O,train,8,0,1,414236
neg,NEG-C007847,COc1cc(/C=C/C(=O)OC(CC(=O)O)C(=O)O)ccc1O,train,5,0,1,62523
neg,NEG-C007848,COc1cc(/C=C/C(=O)OC2C(CO)OC(OCCc3ccc(O)c(OC)c3)C(O)C2OC2OC(C)C(O)C(O)C2O)ccc1O,train,8,0,1,409396
neg,NEG-C007849,COc1cc(/C=C/C(=O)OC2CC(C)=C(C(=O)O)/C2=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,8,0,1,380344
neg,NEG-C007852,COc1cc(/C=C/C(=O)OCCc2ccc(O)cc2)ccc1O,train,5,0,1,473399
neg,NEG-C007853,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC3CC(C)=C(C(=O)O)C(C)(C)C3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,train,5,0,1,396021
neg,NEG-C007854,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](OC3OC=C(C(=O)O)C4C(O)CC(C)(O)C34)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,train,8,0,1,395437
neg,NEG-C007855,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3OC=C[C@H]4[C@H](O)[C@@H]5O[C@]5(CO)[C@@H]34)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O,train,8,0,1,380468
neg,NEG-C007856,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@H](O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3c3c(OC)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)[C@H](O)[C@@H](O)[C@@H]2O)ccc1O,train,6,0,1,417769
neg,NEG-C007857,COc1cc(/C=C/C(=O)OC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@@H]2O)ccc1O,train,5,0,1,410854
neg,NEG-C007858,COc1cc(/C=C/C(=O)OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,train,6,0,1,555298
neg,NEG-C007860,COc1cc(/C=C/C(=O)O[C@@H]2C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]2O)ccc1O,train,21,0,2,181932
neg,NEG-C007861,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2O)ccc1O,train,5,0,1,181919
neg,NEG-C007862,COc1cc(/C=C/C(=O)O[C@@H]2C[C@](O)(C(=O)O)C[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)ccc1O,train,8,0,1,550995
neg,NEG-C007864,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,train,5,0,1,496898
neg,NEG-C007866,COc1cc(/C=C/C(=O)O[C@H]2C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@H]2C)ccc1O,train,5,0,1,496185
neg,NEG-C007867,COc1cc(/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)ccc1O,train,8,0,1,380411
neg,NEG-C007869,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,13,0,2,345466
neg,NEG-C007870,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,train,8,0,1,406569
neg,NEG-C007873,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,5,0,1,416142
neg,NEG-C007874,COc1cc(/C=C/C(=O)c2ccc(O)cc2O)ccc1O,train,8,0,1,122118
neg,NEG-C007875,COc1cc(/C=C/C(O)=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O,train,8,0,1,314823
neg,NEG-C007876,COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O,train,5,0,1,88751
neg,NEG-C007879,COc1cc(/C=C/c2ccc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1,train,4,0,1,398634
neg,NEG-C007880,COc1cc(/C=C/c2ccc(O)c(O)c2)cc(OC)c1,train,5,0,1,129005
neg,NEG-C007881,COc1cc(/C=C/c2ccc(O)cc2)oc(=O)c1,train,5,0,1,58462
neg,NEG-C007882,COc1cc(/C=C/c2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C,train,8,0,1,487130
neg,NEG-C007883,COc1cc(/C=C2/SC(=S)NC2=O)ccc1OCC(=O)O,train,5,0,1,37582
neg,NEG-C007884,COc1cc(/C=N/NC(=O)C2CCC(C(C)(C)C)CC2)ccc1OCC(N)=O,train,8,0,1,326435
neg,NEG-C007886,COc1cc(/C=N/NC(=O)N/N=C/c2cc(Cl)c(OC)c(OC)c2)cc(Cl)c1OC,train,5,0,1,251277
neg,NEG-C007887,COc1cc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)cc(Cl)c1OCC(=O)O,train,5,0,1,239081
neg,NEG-C007888,COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1OCc1ccc(Cl)cc1Cl,train,5,0,1,537459
neg,NEG-C007889,COc1cc(/C=N/c2oc(C)c(C)c2C#N)cc(Br)c1O,train,5,0,1,84945
neg,NEG-C007891,COc1cc(=O)[nH]cc1C(=O)N1CCOC(c2ccsc2)C1,train,5,0,1,93717
neg,NEG-C007895,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,train,5,0,1,473635
neg,NEG-C007896,COc1cc(=O)n2c(c1C(=O)Nc1cc(F)cc(F)c1)CCCC2,train,8,0,1,163775
neg,NEG-C007898,COc1cc(Br)cc(C(=O)NCCn2cnnc2C)c1,train,4,0,1,42792
neg,NEG-C007899,COc1cc(Br)cc(CNC(=O)[C@H]2C[C@H]2C(N)=O)c1,train,5,0,1,42769
neg,NEG-C007901,COc1cc(C#N)ccc1S(=O)(=O)N[C@@H](CC(C)C)C(=O)O,train,5,0,1,71885
neg,NEG-C007902,COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C,train,8,0,1,243777
neg,NEG-C007903,COc1cc(C(=O)/C(C)=C(/C)C(=O)c2ccc(O)c(OC)c2)ccc1O,train,1,0,1,283964
neg,NEG-C007904,COc1cc(C(=O)C2(C)OC2(C)C(=O)c2ccc(O)c(OC)c2)ccc1O,train,5,0,1,482475
neg,NEG-C007905,COc1cc(C(=O)N(C)C)ccc1NC(=O)N1CCC(F)(CO)C1,train,5,0,1,148078
neg,NEG-C007906,COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C,train,5,0,1,399140
neg,NEG-C007907,COc1cc(C(=O)N(Cc2ccco2)Cc2cc3ccc(C)cc3[nH]c2=O)cc(OC)c1OC,train,4,0,1,385220
neg,NEG-C007908,COc1cc(C(=O)N/N=C(\C)c2cccnc2)cc(OC)c1OC,train,5,0,1,176389
neg,NEG-C007909,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,train,5,0,1,524758
neg,NEG-C007910,COc1cc(C(=O)N/N=C/c2ccsc2C)cc(OC)c1OC,train,8,0,1,135178
neg,NEG-C007911,COc1cc(C(=O)N2CCC(C(=O)O)C2)ccc1F,train,5,0,1,41906
neg,NEG-C007912,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1,train,4,0,1,398823
neg,NEG-C007914,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,train,8,0,1,490304
neg,NEG-C007915,COc1cc(C(=O)N2CCCC(C)(C(=O)NCc3ccc(F)cc3)C2)cc(OC)c1OC,train,5,0,1,369294
neg,NEG-C007918,COc1cc(C(=O)NC(CCO)C2CCOCC2)on1,train,8,0,1,51213
neg,NEG-C007919,COc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,train,5,0,1,257827
neg,NEG-C007923,COc1cc(C(=O)NC2CCS(=O)(=O)C2)cc(OC)c1OC,train,8,0,1,74956
neg,NEG-C007924,COc1cc(C(=O)NC2CN(c3cnccn3)C2)cc(OC)c1OC,train,8,0,1,181235
neg,NEG-C007925,COc1cc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC,train,8,0,1,385172
neg,NEG-C007926,COc1cc(C(=O)NCC(c2cccs2)N2CCc3ccccc32)cc(OC)c1OC,train,5,0,1,367230
neg,NEG-C007927,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,train,8,0,1,490679
neg,NEG-C007929,COc1cc(C(=O)NCCc2nc(-c3cccc(Cl)c3)no2)ccc1Cl,train,5,0,1,201183
neg,NEG-C007932,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,train,8,0,1,531567
neg,NEG-C007933,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,train,15,0,1,408857
neg,NEG-C007935,COc1cc(C(=O)Nc2cc(C)nn2C)cc(OC)c1OC,train,9,0,1,103294
neg,NEG-C007937,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,train,4,0,1,491902
neg,NEG-C007939,COc1cc(C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc(OC)c1OC,train,8,0,1,321167
neg,NEG-C007941,COc1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)on1,train,5,0,1,159801
neg,NEG-C007942,COc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)cc(OC)c1OC,train,3,0,1,385216
neg,NEG-C007945,COc1cc(C(=O)Nc2ccc3oc(-c4ccccc4F)cc(=O)c3c2)cc(OC)c1OC,train,8,0,1,373617
neg,NEG-C007948,COc1cc(C(=O)Nc2cnn(CC(=O)O)c2)cc(OC)c1C,train,8,0,1,97038
neg,NEG-C007950,COc1cc(C(=O)Nc2nc3c(s2)CCCC3)cc(OC)c1OC,train,5,0,1,180452
neg,NEG-C007955,COc1cc(C(=O)O)cc(Br)c1OC1CCCC1,train,8,0,1,42844
neg,NEG-C007957,COc1cc(C(=O)O)cc(NS(=O)(=O)c2cnn(C(C)C)c2)c1OC,train,8,0,1,103494
neg,NEG-C007958,COc1cc(C(=O)O)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,107395
neg,NEG-C007959,COc1cc(C(=O)O)ccc1CCNC(=O)C1(C)CCCO1,train,5,0,1,147524
neg,NEG-C007960,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1,train,16,0,1,536482
neg,NEG-C007961,COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](C#N)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F,train,8,0,1,408442
neg,NEG-C007963,COc1cc(C(=O)O)ccc1O[C@@H]1O[C@H](COC(=O)c2ccc(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,314607
neg,NEG-C007965,COc1cc(C(=O)O)ccc1S(=O)(=O)N(CC1CCOC1)C1CC1,train,8,0,1,147621
neg,NEG-C007966,COc1cc(C(=O)O)ccc1S(=O)(=O)NC1CC=CCC1,train,8,0,1,70543
neg,NEG-C007967,COc1cc(C(=O)O)n(-c2ncccc2Cl)n1,train,5,0,1,7659
neg,NEG-C007968,COc1cc(C(=O)O)nc(C(=O)NCC2(c3ccccc3)CC2)c1,train,8,0,1,210720
neg,NEG-C007969,COc1cc(C(=O)O)sn1,train,5,0,1,427560
neg,NEG-C007971,COc1cc(C(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)ccc1O,train,8,0,1,358285
neg,NEG-C007974,COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C23)ccc1O,train,8,0,1,549399
neg,NEG-C007975,COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O,train,13,0,1,77056
neg,NEG-C007976,COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,299996
neg,NEG-C007979,COc1cc(C(=O)OC[C@H]2O[C@@H](OC(C)(C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1O,train,8,0,1,269732
neg,NEG-C007980,COc1cc(C(=O)OC[C@H]2O[C@@H](Oc3ccccc3/C=C/C(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc(OC)c1OC,train,5,0,1,379234
neg,NEG-C007981,COc1cc(C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)cc(OC)c1O,train,5,0,1,546057
neg,NEG-C007982,COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O,train,8,0,1,349499
neg,NEG-C007983,COc1cc(C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)ccc1O,train,8,0,1,358303
neg,NEG-C007988,COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12,train,8,0,1,238918
neg,NEG-C007989,COc1cc(C(F)(F)F)ccc1C(=O)O,train,8,0,1,444594
neg,NEG-C007990,COc1cc(C(N)=O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F,train,8,0,1,408662
neg,NEG-C007991,COc1cc(C(O)C(=O)O)ccc1O,train,5,0,1,439856
neg,NEG-C007992,COc1cc(C(O)C(CO)Oc2c(OC)cc(/C=C/C(=O)O)cc2OC)ccc1O,train,5,0,1,319231
neg,NEG-C007993,COc1cc(C(O)C(CO)Oc2ccc(CCCOC3OC(CO)C(O)C(O)C3O)cc2OC)ccc1O,train,5,0,1,551742
neg,NEG-C007997,COc1cc(C)c(C(=O)N2CCCC2c2nncn2C)cc1C(=O)O,train,8,0,1,181206
neg,NEG-C007998,COc1cc(C)c(C(=O)NC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2(C)O)c(O)c1,train,3,0,1,500256
neg,NEG-C007999,COc1cc(C)c(C(=O)NCC2CCCO2)cc1C(=O)O,train,5,0,1,104945
neg,NEG-C008001,COc1cc(C)c(C(=O)O[C@@H]2[C@H](O)[C@@H](CO)O[C@H]2n2ccc(=O)[nH]c2=O)c(OC)c1,train,5,0,1,259465
neg,NEG-C008004,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(OC)c2)c(OC)c1,train,8,0,1,405932
neg,NEG-C008005,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)c(OC)c1,train,8,0,1,415066
neg,NEG-C008007,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(OC)c1,train,8,0,1,417186
neg,NEG-C008008,COc1cc(C)c(C(C)NC(=O)c2ccc3[nH]c(=O)n(C)c3c2)cc1OC,train,6,0,1,289882
neg,NEG-C008009,COc1cc(C)c(C)cc1S(=O)(=O)NCC1(O)CCOCC1,train,8,0,1,113380
neg,NEG-C008011,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1,train,4,0,1,479912
neg,NEG-C008012,COc1cc(C)c(NC(=O)[C@H]2CCCC(=O)N2)c(C)c1C,train,8,0,1,148156
neg,NEG-C008013,COc1cc(C)c(Oc2cc(OC)cc(C)c2Oc2cc(C)cc(O)c2O)c(O)c1,train,5,0,1,354321
neg,NEG-C008014,COc1cc(C)c(S(=O)(=O)N[C@H](C(=O)O)C(C)(C)C)cc1OC,train,8,0,1,113397
neg,NEG-C008015,COc1cc(C)c(S(=O)(=O)Nc2cccc(-c3ccc(=O)n(C)n3)c2)cc1C,train,8,0,1,482921
neg,NEG-C008017,COc1cc(C)c(Sc2cnc(N)s2)cc1C(=O)N1CCN(C(C)=O)CC1,train,13,0,2,225979
neg,NEG-C008018,COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1,train,6,0,1,411169
neg,NEG-C008019,COc1cc(C)c2c(=O)cc(C[C@@H](C)O)oc2c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,train,8,0,1,402895
neg,NEG-C008020,COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O,train,8,0,1,239726
neg,NEG-C008021,COc1cc(C)cc(C(=O)O)c1C1=C(O)c2cccc(O)c2C(=O)C1=O,train,5,0,1,239716
neg,NEG-C008022,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,train,5,0,1,483090
neg,NEG-C008023,COc1cc(C)cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c12,train,5,0,1,375755
neg,NEG-C008024,COc1cc(C)ccc1C(=O)N1CCC2(NC(=O)CCNC(N)=O)CCCC12,train,5,0,1,299365
neg,NEG-C008025,COc1cc(C2=CC(=O)OC2CC(=O)O)c(OC)c(O)c1-c1ccc(O)cc1,train,5,0,1,278910
neg,NEG-C008028,COc1cc(C2C3C=C(C4Oc5cc(O)cc(O)c5C(=O)C4O)C4C2COC4(O)C3=O)ccc1O,train,5,0,1,494750
neg,NEG-C008029,COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O,train,8,0,1,314811
neg,NEG-C008030,COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O,train,8,0,1,122217
neg,NEG-C008032,COc1cc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)ccc1O,train,8,0,1,414047
neg,NEG-C008033,COc1cc(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc1O,train,5,0,1,314806
neg,NEG-C008034,COc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OCC(N)=O,train,7,0,1,307741
neg,NEG-C008035,COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O,train,8,0,1,496124
neg,NEG-C008036,COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)NC(CCC(=O)O)C(=O)O)cc3C2CO)ccc1O,train,5,0,1,378513
neg,NEG-C008039,COc1cc(C2Oc3c(OC)cc(CCCO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3C2CO)ccc1O,train,4,0,1,388818
neg,NEG-C008040,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,train,13,0,2,494719
neg,NEG-C008042,COc1cc(C2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3OC2CO)ccc1O,train,8,0,1,373851
neg,NEG-C008043,COc1cc(C2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3OC2CO)ccc1O,train,8,0,1,494698
neg,NEG-C008044,COc1cc(C2c3cc4c(c(O)c3CC(CO)C2C(=O)O)OCO4)cc(OC)c1O,train,5,0,1,314857
neg,NEG-C008047,COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O,train,5,0,1,309838
neg,NEG-C008048,COc1cc(C2c3sc(=O)[nH]c3SCC2(CC(=O)O)C(=O)O)ccc1OCc1ccccc1,train,8,0,1,350399
neg,NEG-C008049,COc1cc(C=NNC(=O)c2ccncc2)ccc1OC(C)=O,train,8,0,1,124375
neg,NEG-C008050,COc1cc(C=O)cc(O)c1O,train,5,0,1,438672
neg,NEG-C008051,COc1cc(CC(=O)Nc2cccc3c2CCNC3=O)ccc1C,train,8,0,1,252487
neg,NEG-C008052,COc1cc(CC(C)C(C)Cc2ccc(O)c(O)c2)ccc1O,train,5,0,1,266204
neg,NEG-C008055,COc1cc(CC(Oc2ccc3ccc(=O)oc3c2)C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,train,5,0,1,377697
neg,NEG-C008058,COc1cc(CC2COC(c3ccc(O)c(O)c3)C2CO)ccc1O,train,5,0,1,261013
neg,NEG-C008061,COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O,train,5,0,1,319129
neg,NEG-C008062,COc1cc(CCC(=O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O,train,5,0,1,322501
neg,NEG-C008066,COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)on1,train,5,0,1,517927
neg,NEG-C008068,COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O,train,5,0,1,324975
neg,NEG-C008070,COc1cc(CCCOC(=O)CCc2ccc(O)cc2)ccc1O,train,5,0,1,260913
neg,NEG-C008071,COc1cc(CCO[C@@H]2O[C@H](CO[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)ccc1O,train,6,0,1,416147
neg,NEG-C008072,COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1,train,5,0,1,388593
neg,NEG-C008076,COc1cc(CNC(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)cc(OC)c1,train,5,0,1,374499
neg,NEG-C008077,COc1cc(CNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)cc(Cl)c1OC,train,8,0,1,223397
neg,NEG-C008079,COc1cc(CNc2nn[nH]n2)cc(Br)c1OC,train,8,0,1,2286
neg,NEG-C008080,COc1cc(CNc2nn[nH]n2)ccc1OCc1cccs1,train,8,0,1,64494
neg,NEG-C008082,COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2CC(C)OC(C)C2)cc(OC)c1,train,8,0,1,369445
neg,NEG-C008085,COc1cc(C[C@@]2(O)C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O,train,5,0,1,319177
neg,NEG-C008086,COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)ccc1O,train,5,0,1,288388
neg,NEG-C008088,COc1cc(Cl)c(/C=N/NC(=O)CN2CCOCC2)cc1OC,train,1,0,1,105268
neg,NEG-C008089,COc1cc(Cl)c(/C=N/NC(=O)c2ccncc2)cc1OC,train,8,0,1,86899
neg,NEG-C008090,COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2nccnc21,train,5,0,1,493568
neg,NEG-C008091,COc1cc(Cl)c(F)c(C(=O)O)c1,train,4,0,1,437245
neg,NEG-C008092,COc1cc(Cl)c(NS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)cs2)c(OC)c1,train,8,0,1,116886
neg,NEG-C008093,COc1cc(Cl)cc(C(=O)NCCc2cnn(-c3ccccc3)n2)c1,train,5,0,1,205839
neg,NEG-C008095,COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccn3)cs2)c1,train,2,0,1,203268
neg,NEG-C008097,COc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ccc(NC(C)=O)cc1)=C2,train,5,0,1,276177
neg,NEG-C008098,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1,train,5,0,1,509542
neg,NEG-C008100,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O,train,3,0,1,515874
neg,NEG-C008101,COc1cc(Cl)ccc1S(=O)(=O)NC[C@H](O)C(=O)O,train,8,0,1,2457
neg,NEG-C008102,COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1,train,5,0,1,251682
neg,NEG-C008103,COc1cc(F)cc(CNC(=O)N2CCC3(C2)C(=O)Nc2ccccc23)c1,train,8,0,1,281879
neg,NEG-C008104,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,train,4,0,1,518957
neg,NEG-C008105,COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1,train,4,0,1,402590
neg,NEG-C008108,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1,train,5,0,1,472689
neg,NEG-C008109,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1,train,5,0,1,472699
neg,NEG-C008112,COc1cc(N2CCC(N)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1,train,3,0,1,366259
neg,NEG-C008116,COc1cc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc(OC)n1,train,8,0,1,216598
neg,NEG-C008117,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1,train,8,0,1,517083
neg,NEG-C008118,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,train,5,0,1,461855
neg,NEG-C008119,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,train,8,0,1,518844
neg,NEG-C008125,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1,train,5,0,1,468203
neg,NEG-C008126,COc1cc(NC(=O)C2CCCN(c3nnc4ccc(Cl)cn34)C2)cc(OC)c1OC,train,8,0,1,316935
neg,NEG-C008127,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,train,8,0,1,540600
neg,NEG-C008128,COc1cc(NC(=O)CCC2CCCC2)cc(-n2cnnn2)c1,train,16,0,1,146514
neg,NEG-C008129,COc1cc(NC(=O)CCCO)c(OC)cc1Cl,train,5,0,1,28994
neg,NEG-C008130,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12,train,5,0,1,499529
neg,NEG-C008131,COc1cc(NC(=O)CN2CCCCCC2=O)ccc1C(=O)O,train,8,0,1,143009
neg,NEG-C008132,COc1cc(NC(=O)COc2cc3oc(=O)c(C)c(C)c3cc2Cl)cc(OC)c1OC,train,8,0,1,333555
neg,NEG-C008133,COc1cc(NC(=O)COc2cccc(C)c2)ccc1N1CCCCC1=O,train,1,0,1,317809
neg,NEG-C008136,COc1cc(NC(=O)CSc2nnc(-c3ccoc3C)o2)cc(OC)c1,train,8,0,1,168261
neg,NEG-C008138,COc1cc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc(OC)c1,train,8,0,1,330316
neg,NEG-C008139,COc1cc(NC(=O)Cn2c3ccc(Cl)cc3c(=O)n2C(C)(C)C)cc(OC)c1OC,train,4,0,1,340486
neg,NEG-C008140,COc1cc(NC(=O)Cn2cnc(C(C)C)cc2=O)cc(OC)c1,train,8,0,1,183930
neg,NEG-C008142,COc1cc(NC(=O)N2CCC(O)CC(C)(C)C2)ccn1,train,5,0,1,112374
neg,NEG-C008144,COc1cc(NC(=O)N2CCN(C3CCOCC3)C[C@H]2C)ccn1,train,5,0,1,195887
neg,NEG-C008145,COc1cc(NC(=O)N2CCN(c3ccncc3)CC2)ccc1Cl,train,8,0,1,174154
neg,NEG-C008146,COc1cc(NC(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)cc(OC)c1,train,8,0,1,364955
neg,NEG-C008148,COc1cc(NC(=O)NC2CN(C3CCOCC3)C2)cc(OC)c1,train,5,0,1,194664
neg,NEG-C008149,COc1cc(NC(=O)NCC(c2cccnc2)c2c[nH]c3ccccc23)cc(OC)c1OC,train,5,0,1,377483
neg,NEG-C008150,COc1cc(NC(=O)NCc2ccccc2-c2ccsc2)cc(OC)c1,train,5,0,1,282538
neg,NEG-C008151,COc1cc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c(C(=O)O)cc1OC,train,8,0,1,311472
neg,NEG-C008152,COc1cc(NC(=O)Nc2c(C)nc(N(C)C)nc2C)cc(OC)c1,train,8,0,1,191423
neg,NEG-C008154,COc1cc(NC(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc(OC)c1,train,5,0,1,355271
neg,NEG-C008155,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1,train,5,0,1,492343
neg,NEG-C008156,COc1cc(NC(=O)[C@@H](N)CCCN=C(N)N)cc2ccccc12,train,5,0,1,191206
neg,NEG-C008160,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,train,8,0,1,528277
neg,NEG-C008162,COc1cc(NC(=O)c2cccnc2)ccc1NC(=O)C(C)C,train,8,0,1,175601
neg,NEG-C008164,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,train,8,0,1,486911
neg,NEG-C008165,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,train,5,0,1,464183
neg,NEG-C008166,COc1cc(NC(=S)NCC(C)C)c(OC)cc1Cl,train,8,0,1,49859
neg,NEG-C008167,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,train,8,0,1,468571
neg,NEG-C008169,COc1cc(NC2=NS(=O)(=O)c3ccccc32)c(OC)cc1NC(=O)c1ccccc1,train,8,0,1,330671
neg,NEG-C008170,COc1cc(NCC(O)CS(=O)(=O)O)cc(OC)c1,train,5,0,1,18372
neg,NEG-C008172,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1,train,4,0,1,475976
neg,NEG-C008174,COc1cc(NS(=O)(=O)c2cc(F)ccc2C)ccc1C(=O)O,train,8,0,1,87825
neg,NEG-C008175,COc1cc(NS(=O)(=O)c2ccc(-c3c(C)noc3C)cc2)cc(OC)c1OC,train,8,0,1,287351
neg,NEG-C008176,COc1cc(NS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)nn1C,train,5,0,1,23501
neg,NEG-C008179,COc1cc(NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)cc(OC)c1,train,8,0,1,218050
neg,NEG-C008180,COc1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1N1CCCCC1=O,train,4,0,1,287364
neg,NEG-C008181,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,train,7,0,1,541695
neg,NEG-C008182,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,train,29,0,1,307222
neg,NEG-C008183,COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,train,12,0,1,386666
neg,NEG-C008184,COc1cc(Nc2cc(C3CCC3)nc(C)n2)cc(OC)c1OC,train,5,0,1,228274
neg,NEG-C008187,COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1,train,3,0,1,548868
neg,NEG-C008188,COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1,train,4,0,1,408550
neg,NEG-C008189,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC,train,40,0,1,355624
neg,NEG-C008190,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC,train,5,0,1,490130
neg,NEG-C008193,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,train,8,0,1,467146
neg,NEG-C008194,COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1,train,8,0,1,121997
neg,NEG-C008195,COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,train,5,0,1,341481
neg,NEG-C008196,COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC,train,13,0,1,325864
neg,NEG-C008197,COc1cc(O)c(C(=O)O)c(-c2c(C)cc(C(=O)O)oc2=O)c1,train,5,0,1,84834
neg,NEG-C008199,COc1cc(O)c(C(=O)O)c(/C=C/c2ccccc2)c1,train,5,0,1,121938
neg,NEG-C008200,COc1cc(O)c(C(=O)O)c(CCc2ccccc2)c1,train,8,0,1,129010
neg,NEG-C008201,COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1Cl,train,5,0,1,122893
neg,NEG-C008203,COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,train,6,0,1,58502
neg,NEG-C008204,COc1cc(O)c(C(CO)C(O)CO)c2oc3cccc(O)c3c(=O)c12,train,8,0,1,212188
neg,NEG-C008205,COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1,train,8,0,1,314707
neg,NEG-C008206,COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)C=Cc1ccc(O)cc1,train,8,0,1,314751
neg,NEG-C008207,COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2,train,8,0,1,314743
neg,NEG-C008208,COc1cc(O)c(CC=C(C)C)c2c1C(=O)C[C@@H](c1ccc(O)cc1)O2,train,8,0,1,314671
neg,NEG-C008210,COc1cc(O)c(CCO)c2c1C(=O)C[C@@H](C)O2,train,5,0,1,46285
neg,NEG-C008211,COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)/C=C/c1ccccc1,train,8,0,1,349522
neg,NEG-C008212,COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c1ccccc1,train,3,0,1,467172
neg,NEG-C008215,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1,train,8,0,1,118105
neg,NEG-C008216,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,train,8,0,1,461111
neg,NEG-C008218,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(O)c3)oc2c1,train,5,0,1,205374
neg,NEG-C008219,COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,train,8,0,1,335009
neg,NEG-C008221,COc1cc(O)c2c(=O)c(OC3OC(CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,train,4,0,1,414042
neg,NEG-C008222,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1OC(C)=O,train,8,0,1,365969
neg,NEG-C008223,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,399513
neg,NEG-C008224,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1O,train,5,0,1,334857
neg,NEG-C008226,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](CO)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,train,8,0,1,552272
neg,NEG-C008228,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,train,4,0,1,554766
neg,NEG-C008229,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(OC)c(O)c3)oc2c1,train,8,0,1,403292
neg,NEG-C008231,COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1,train,8,0,1,453267
neg,NEG-C008232,COc1cc(O)c2c(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc(O)c3oc2c1,train,8,0,1,283761
neg,NEG-C008233,COc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1,train,5,0,1,55864
neg,NEG-C008234,COc1cc(O)c2c(=O)cc(-c3ccc(O)c(OC)c3)oc2c1,train,8,0,1,160612
neg,NEG-C008235,COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,train,8,0,1,117973
neg,NEG-C008237,COc1cc(O)c2c(=O)cc(-c3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3O)oc2c1OC,train,5,0,1,354151
neg,NEG-C008239,COc1cc(O)c2c(=O)oc(CC(O)CC(C)O)cc2c1,train,5,0,1,101667
neg,NEG-C008240,COc1cc(O)c2c(=O)oc3cc(O)cc(C)c3c2c1,train,8,0,1,84693
neg,NEG-C008241,COc1cc(O)c2c(c1)C(=O)c1cc(CO)cc(O)c1C2=O,train,5,0,1,461048
neg,NEG-C008248,COc1cc(O)c2c(c1)O[C@H](c1cc(O)cc(O)c1)CC2=O,train,8,0,1,122186
neg,NEG-C008249,COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O,train,8,0,1,122233
neg,NEG-C008250,COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](OC(C)=O)C2=O,train,5,0,1,205425
neg,NEG-C008252,COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21,train,8,0,1,116079
neg,NEG-C008253,COc1cc(O)cc(/C=C/c2ccc(O)cc2)c1,train,4,0,1,456716
neg,NEG-C008254,COc1cc(O)cc(/C=C/c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)c1,train,3,0,1,319204
neg,NEG-C008255,COc1cc(O)cc(/C=C/c2cccc(O)c2)c1,train,5,0,1,456698
neg,NEG-C008256,COc1cc(O)cc(C)c1C(=O)OC1C(CO)OC(OC2C(O)C(O)C(O)C(O)C2O)C(O)C1O,train,8,0,1,326123
neg,NEG-C008257,COc1cc(O)cc(C)c1C(=O)OC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1OC(C)=O,train,5,0,1,286772
neg,NEG-C008258,COc1cc(O)cc(C)c1C(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,train,8,0,1,218150
neg,NEG-C008260,COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO,train,8,0,1,286777
neg,NEG-C008261,COc1cc(O)cc(CCc2ccc(OC)c(O)c2)c1,train,5,0,1,462832
neg,NEG-C008263,COc1cc(O)cc(CCc2ccccc2O)c1,train,5,0,1,94680
neg,NEG-C008264,COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(O)cc1,train,8,0,1,122126
neg,NEG-C008265,COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1,train,21,0,1,121879
neg,NEG-C008266,COc1cc(O)cc(O)c1C(C)=O,train,8,0,1,439843
neg,NEG-C008267,COc1cc(O)cc(O)c1CCC(=O)c1ccc(O)cc1,train,8,0,1,129053
neg,NEG-C008269,COc1cc(O)cc2c1C(=O)C[C@@H](c1ccccc1)O2,train,8,0,1,121892
neg,NEG-C008270,COc1cc(O)cc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,train,5,0,1,465514
neg,NEG-C008271,COc1cc(O)cc2cc3c(c(O)c12)C(=O)CC(C)(O)O3,train,5,0,1,88901
neg,NEG-C008272,COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12,train,8,0,1,118167
neg,NEG-C008273,COc1cc(O)cc2oc3cc(O)ccc3c(=O)c12,train,5,0,1,55849
neg,NEG-C008274,COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12,train,5,0,1,461033
neg,NEG-C008276,COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)cc1,train,13,0,2,121943
neg,NEG-C008277,COc1cc(O)ccc1CCC(=O)c1ccc(O)cc1,train,8,0,1,129023
neg,NEG-C008278,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1,train,5,0,1,456465
neg,NEG-C008279,COc1cc(OC)c(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c2=O)cc1O,train,5,0,1,367682
neg,NEG-C008280,COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(O)c2)c(OC)c1,train,4,0,1,261063
neg,NEG-C008281,COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OP(=O)(O)O)c2)c(OC)c1,train,8,0,1,263600
neg,NEG-C008282,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC,train,5,0,1,529762
neg,NEG-C008283,COc1cc(OC)c(CCC(=O)c2ccc(O)cc2)c(OC)c1,train,8,0,1,219880
neg,NEG-C008285,COc1cc(OC)c(NC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1Cl,train,8,0,1,368502
neg,NEG-C008286,COc1cc(OC)c(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)cc1Cl,train,4,0,1,263701
neg,NEG-C008287,COc1cc(OC)c(OC)cc1/C=N/NC(=O)Cc1cccs1,train,5,0,1,135197
neg,NEG-C008289,COc1cc(OC)c2[nH]c(C(=O)O)cc2c1,train,5,0,1,12286
neg,NEG-C008290,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,train,8,0,1,527638
neg,NEG-C008292,COc1cc(OC)c2c(=O)cc(CC(O)CCCCC(=O)O)oc2c1,train,5,0,1,226663
neg,NEG-C008293,COc1cc(OC)c2c(=O)cc(CCC(=O)O)oc2c1,train,5,0,1,62493
neg,NEG-C008294,COc1cc(OC)c2c(=O)oc(CC(O)C(=O)O)cc2c1,train,5,0,1,62513
neg,NEG-C008295,COc1cc(OC)c2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,train,8,0,1,375843
neg,NEG-C008296,COc1cc(OC)c2c(C)c(CC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1,train,5,0,1,351404
neg,NEG-C008297,COc1cc(OC)cc(-c2cccc(NC(=O)C3CCN(c4cnccn4)CC3)n2)c1,train,8,0,1,355154
neg,NEG-C008298,COc1cc(OC)cc(-c2nc3c4ccccc4[nH]c(=O)n3n2)c1,train,5,0,1,522047
neg,NEG-C008299,COc1cc(OC)cc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)c1,train,5,0,1,383727
neg,NEG-C008300,COc1cc(OC)cc(-n2nnc(-c3nsc(Nc4ccccc4OC)n3)c2C)c1,train,5,0,1,283649
neg,NEG-C008301,COc1cc(OC)cc(C(=O)N2CCC3(C2)NC(=O)NC3=O)c1,train,5,0,1,97033
neg,NEG-C008302,COc1cc(OC)cc(C(=O)N2CCCC3(C2)Nc2cccnc2N=C3NC2CCCC2)c1,train,5,0,1,380867
neg,NEG-C008303,COc1cc(OC)cc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c1,train,8,0,1,211740
neg,NEG-C008304,COc1cc(OC)cc(C(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2cccs2)c1,train,6,0,1,259423
neg,NEG-C008305,COc1cc(OC)cc(C(=O)NCC2(O)CCc3ccccc3C2)c1,train,5,0,1,291348
neg,NEG-C008307,COc1cc(OC)cc(C(=O)NCCCNC(=O)c2ccco2)c1,train,8,0,1,180545
neg,NEG-C008311,COc1cc(OC)cc(C(=O)NCCn2ncc3c(NCCc4ccccc4)ncnc32)c1,train,5,0,1,367597
neg,NEG-C008312,COc1cc(OC)cc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,train,5,0,1,246571
neg,NEG-C008313,COc1cc(OC)cc(C(=O)NCc2cncc(-c3ccco3)c2)c1,train,8,0,1,246543
neg,NEG-C008315,COc1cc(OC)cc(C(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2C)c1,train,6,0,1,375130
neg,NEG-C008316,COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccc(N(C)C)cc4[nH]3)c2)c1,train,3,0,1,364314
neg,NEG-C008320,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)oc2ccccc23)c1,train,6,0,1,304649
neg,NEG-C008321,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1,train,5,0,1,466239
neg,NEG-C008322,COc1cc(OC)cc(C(=O)Nc2cccc3nc(C)ccc23)c1,train,5,0,1,246321
neg,NEG-C008323,COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1,train,5,0,1,475833
neg,NEG-C008324,COc1cc(OC)cc(C(C(=O)O)N2CCn3ncnc3C2)c1,train,5,0,1,100993
neg,NEG-C008326,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1,train,4,0,1,545349
neg,NEG-C008327,COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1,train,5,0,1,334372
neg,NEG-C008328,COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1,train,6,0,1,393475
neg,NEG-C008329,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CCC(=O)OC[C@H]2O[C@@H](Oc3cc(OC)c(C4OC(=O)C(C)(O)C4O)cc3CCC(=O)O)[C@H](O)[C@@H](O)[C@@H]2O)cc1C1OC(=O)C(C)(O)C1O,train,6,0,1,420716
neg,NEG-C008330,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1,train,8,0,1,334877
neg,NEG-C008332,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,train,4,0,1,489953
neg,NEG-C008333,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2cc(C)c(C(C)=O)c(O)c12,train,4,0,1,294264
neg,NEG-C008335,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,train,8,0,1,387532
neg,NEG-C008336,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1,train,8,0,1,388928
neg,NEG-C008338,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)oc(C)cc3cc2c1,train,8,0,1,394890
neg,NEG-C008339,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1,train,4,0,1,411505
neg,NEG-C008340,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1,train,4,0,1,418326
neg,NEG-C008342,COc1cc(O[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,train,5,0,1,481056
neg,NEG-C008344,COc1cc(S(=O)(=O)NC(C)C2CCOC2)c(Cl)cc1C(=O)O,train,5,0,1,71009
neg,NEG-C008345,COc1cc(S(=O)(=O)NC(C)c2ccc(-n3ccnc3)cc2)c(OC)cc1C,train,5,0,1,289962
neg,NEG-C008346,COc1cc(S(=O)(=O)NC2CCCOC2)cc(C(=O)O)c1OC,train,8,0,1,74985
neg,NEG-C008348,COc1cc(S(=O)(=O)Nc2ccsc2)cc(C(=O)O)c1OC,train,8,0,1,40841
neg,NEG-C008350,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl,train,6,0,1,447586
neg,NEG-C008351,COc1cc(S(=O)(=O)O)ccc1O,train,18,0,1,434066
neg,NEG-C008352,COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1,train,5,0,1,401869
neg,NEG-C008354,COc1cc([C@@H]2C[C@H]2C(=O)O)ccc1F,train,8,0,1,11549
neg,NEG-C008355,COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O,train,8,0,1,400296
neg,NEG-C008356,COc1cc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(OC)c2)cc(OC)c1O,train,5,0,1,413306
neg,NEG-C008357,COc1cc([C@@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@H]2CO)ccc1O,train,8,0,1,494706
neg,NEG-C008358,COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O,train,8,0,1,494792
neg,NEG-C008359,COc1cc([C@@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@H]2CO)ccc1O,train,8,0,1,494776
neg,NEG-C008360,COc1cc([C@@H]2[C@H]3CO[C@@]4(O)C(=O)[C@@H]2C=C([C@H]2Oc5cc(O)cc(O)c5C(=O)[C@@H]2O)[C@@H]34)ccc1O,train,8,0,1,494784
neg,NEG-C008361,COc1cc([C@@H]2c3c(cc(OC)c(O)c3OC)C=C(C(=O)NCCc3ccc(O)cc3)[C@H]2C(=O)NCCc2ccc(O)cc2)cc(OC)c1O,train,4,0,1,417757
neg,NEG-C008362,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,train,4,0,1,309821
neg,NEG-C008363,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OP(=O)(O)O,train,10,0,1,403081
neg,NEG-C008364,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,train,5,0,1,309809
neg,NEG-C008365,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)cc(OC)c1O,train,7,0,1,400281
neg,NEG-C008366,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O,train,5,0,1,496167
neg,NEG-C008368,COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2CO)ccc1O,train,5,0,1,551651
neg,NEG-C008369,COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O,train,24,0,1,494690
neg,NEG-C008370,COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O,train,8,0,1,494763
neg,NEG-C008371,COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@H](CO)[C@@H]2CO)ccc1O,train,2,0,1,294063
neg,NEG-C008372,COc1cc([C@H]2c3cc(O)c(OC)cc3C[C@@](O)(CO)[C@@H]2CO)ccc1O,train,5,0,1,294109
neg,NEG-C008374,COc1cc2[nH]c(=O)cc(C(F)(F)F)c2cc1OC,train,5,0,1,21827
neg,NEG-C008375,COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl,train,5,0,1,548429
neg,NEG-C008378,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O,train,5,0,1,117960
neg,NEG-C008379,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O,train,8,0,1,283769
neg,NEG-C008381,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O,train,8,0,1,495165
neg,NEG-C008382,COc1cc2c(C(=O)O)c[nH]c2cc1Cl,train,5,0,1,7725
neg,NEG-C008383,COc1cc2c(C)c(CC(=O)N3CCOCC3)c(=O)oc2c(C=O)c1O,train,5,0,1,215868
neg,NEG-C008384,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,train,2,0,1,409578
neg,NEG-C008385,COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1,train,2,0,1,404410
neg,NEG-C008386,COc1cc2c(N[C@H](C)c3ccccn3)c(C(N)=O)cnc2cc1Cl,train,4,0,1,205877
neg,NEG-C008388,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,train,13,0,1,336992
neg,NEG-C008389,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1,train,8,0,1,240747
neg,NEG-C008390,COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1C[C@@H]2CN(C)C[C@@H]2C1,train,5,0,1,366051
neg,NEG-C008394,COc1cc2c(c(O)c1CO)C(=O)CCC2O,train,5,0,1,27205
neg,NEG-C008395,COc1cc2c(c(O)c1Cl)C(=O)OC(C)C2O,train,5,0,1,11258
neg,NEG-C008396,COc1cc2c(c(O)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O,train,5,0,1,205384
neg,NEG-C008397,COc1cc2c(c(O)c1OC)c(=O)c1cccc(O)c1n2C,train,8,0,1,125282
neg,NEG-C008400,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)cc1O)CO2,train,8,0,1,341659
neg,NEG-C008401,COc1cc2c(c(OC)c1O)C(c1ccc(O)cc1)C1C(=O)OC3C(COC(=O)C1=C2)OC(CO)(OC1OC(COC(=O)/C=C/c2ccc(OC4OC(C)C(O)C(O)C4O)cc2)C(O)C(O)C1O)C3O,train,4,0,1,423189
neg,NEG-C008403,COc1cc2c(c(OC)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O,train,5,0,1,247871
neg,NEG-C008404,COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12,train,5,0,1,366810
neg,NEG-C008405,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,train,5,0,1,542199
neg,NEG-C008406,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,train,10,0,1,487081
neg,NEG-C008407,COc1cc2c(cc1CNc1n[nH]c(C)c1C#N)OCO2,train,8,0,1,62014
neg,NEG-C008408,COc1cc2c(cc1F)CCC2NC(=O)Cn1c(C)nc2ccccc2c1=O,train,8,0,1,308180
neg,NEG-C008409,COc1cc2c(cc1I)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12,train,16,0,2,201961
neg,NEG-C008411,COc1cc2c(cc1NS(=O)(=O)N1CCCCC1)oc1ccccc12,train,3,0,1,217993
neg,NEG-C008412,COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C,train,8,0,1,169837
neg,NEG-C008413,COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(C)C(C)C2,train,8,0,1,480007
neg,NEG-C008414,COc1cc2c(cc1O)C1(C)CCC(O)C(C)(C)C1CC2=O,train,4,0,1,232596
neg,NEG-C008416,COc1cc2c(cc1O)O[C@H](c1ccccc1)[C@@H](O)C2=O,train,8,0,1,122087
neg,NEG-C008419,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2,train,13,0,1,472123
neg,NEG-C008421,COc1cc2c(cc1OC)C(CC(=O)O)NCC2,train,5,0,1,47901
neg,NEG-C008422,COc1cc2c(cc1OC)C(NC(=O)c1cc(C(C)C)[nH]n1)CC2,train,5,0,1,228323
neg,NEG-C008423,COc1cc2c(cc1OC)C(NC(=O)c1n[nH]c3c1CCC3)CC2,train,8,0,1,221148
neg,NEG-C008425,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2,train,5,0,1,496824
neg,NEG-C008426,COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)N[C@H](Cc1ccccc1)C(=O)O)CC2,train,8,0,1,392376
neg,NEG-C008427,COc1cc2c(cc1OC)C1(O)C(=O)c3c(O)cc(O)c(CC=C(C)C)c3OC1CO2,train,5,0,1,547130
neg,NEG-C008428,COc1cc2c(cc1OC)C1CCCCC1OC2c1cccc(NS(C)(=O)=O)c1,train,6,0,1,342768
neg,NEG-C008429,COc1cc2c(cc1OC)CC(=O)N(CCC(=O)NC(c1nc3ccccc3[nH]1)C(C)C)C=C2,train,6,0,1,387286
neg,NEG-C008430,COc1cc2c(cc1OC)CN(C(=O)CCc1c[nH]c3ccccc13)C(C(=O)O)C2,train,5,0,1,353606
neg,NEG-C008431,COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N)CC2,train,5,0,1,308021
neg,NEG-C008433,COc1cc2c(cc1OC)CN(C(=O)Nc1cc(C)nn1C)CC2,train,5,0,1,188367
neg,NEG-C008436,COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2,train,3,0,1,417681
neg,NEG-C008437,COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2,train,12,0,1,417703
neg,NEG-C008438,COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2,train,10,0,1,413697
neg,NEG-C008440,COc1cc2c3c(cc4ccccc4c3c1O)NC2=O,train,4,0,1,116748
neg,NEG-C008441,COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC,train,5,0,1,62483
neg,NEG-C008442,COc1cc2cc(C(=O)NCCn3cccc3)[nH]c2cc1OC,train,4,0,1,175640
neg,NEG-C008443,COc1cc2cc(C(=O)N[C@H](C(=O)O)c3ccccc3)[nH]c2c(OC)c1OC,train,5,0,1,282709
neg,NEG-C008444,COc1cc2cc(C(=O)O)[nH]c2cc1OC,train,5,0,1,12301
neg,NEG-C008445,COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O,train,4,0,1,238797
neg,NEG-C008446,COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,train,8,0,1,408641
neg,NEG-C008447,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCC(C)(C)S)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2,train,4,0,1,418285
neg,NEG-C008448,COc1cc2ccc(=O)oc2c(OC)c1O,train,5,0,1,11001
neg,NEG-C008449,COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,train,10,0,1,136199
neg,NEG-C008451,COc1cc2nc(C(=O)N3CCCCC3)cc(Nc3ccc(F)c(F)c3)c2cc1OC,train,8,0,1,351967
neg,NEG-C008452,COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1,train,5,0,1,354489
neg,NEG-C008453,COc1cc2nc(CN3CCCC(n4ccnc4)C3)[nH]c(=O)c2cc1OC,train,4,0,1,262952
neg,NEG-C008454,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,train,15,0,1,270666
neg,NEG-C008455,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,train,5,0,1,492485
neg,NEG-C008457,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,train,2,0,1,257430
neg,NEG-C008459,COc1cc2nc(O)c3c(C)nc(C)c(C(=O)O)c3c2cc1OC,train,13,0,2,164851
neg,NEG-C008460,COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(Cl)c4)CC3)c2cc1OC,train,8,0,1,364349
neg,NEG-C008461,COc1cc2nccc(Nc3cccc(Oc4ccccc4)c3)c2cc1OC,train,5,0,1,349149
neg,NEG-C008462,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC,train,29,0,1,397673
neg,NEG-C008463,COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC,train,14,0,1,383214
neg,NEG-C008465,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,train,20,0,1,330002
neg,NEG-C008470,COc1cc2ncnc(Nc3cc(Br)c(O)c(Br)c3)c2cc1OC,train,5,0,1,118201
neg,NEG-C008472,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,train,10,0,1,366061
neg,NEG-C008473,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O,train,8,0,1,82176
neg,NEG-C008474,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,train,25,0,1,490239
neg,NEG-C008475,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CC2)C2(C1)OCCO2,train,7,0,1,376940
neg,NEG-C008476,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC,train,8,0,1,461387
neg,NEG-C008477,COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC,train,5,0,1,124329
neg,NEG-C008480,COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC,train,12,0,1,119741
neg,NEG-C008481,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC,train,8,0,1,515828
neg,NEG-C008482,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C,train,5,0,1,335278
neg,NEG-C008483,COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,train,5,0,1,124320
neg,NEG-C008484,COc1cc2ncnc(Nc3ccccc3)c2cc1OC,train,8,0,1,123971
neg,NEG-C008485,COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cnn(C(C)C)c4)cc3)c2cc1OC,train,5,0,1,366742
neg,NEG-C008486,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC,train,8,0,1,548675
neg,NEG-C008487,COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC,train,8,0,1,205440
neg,NEG-C008489,COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,4,0,1,334927
neg,NEG-C008490,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC,train,8,0,1,160530
neg,NEG-C008491,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,489963
neg,NEG-C008492,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,399372
neg,NEG-C008493,COc1cc2oc(-c3ccc(O)cc3O)cc2c(OC)c1CC=C(C)C,train,5,0,1,314720
neg,NEG-C008494,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl,train,8,0,1,466366
neg,NEG-C008495,COc1cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2cc1OC,train,8,0,1,375867
neg,NEG-C008496,COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O,train,5,0,1,295273
neg,NEG-C008497,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3,train,5,0,1,512263
neg,NEG-C008501,COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC,train,5,0,1,122362
neg,NEG-C008503,COc1cc[nH]c(=O)c1C#N,train,5,0,1,501383
neg,NEG-C008506,COc1ccc(-c2[nH]ncc2C(=O)NCCn2cccc2)cc1,train,8,0,1,172163
neg,NEG-C008508,COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)N1CCOCC1,train,8,0,1,260586
neg,NEG-C008509,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)N(C)c1ccc(C)cc1,train,8,0,1,316003
neg,NEG-C008510,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)N1CCc2ccccc21,train,8,0,1,311430
neg,NEG-C008512,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)NCCC1=CCCCC1,train,8,0,1,323232
neg,NEG-C008513,COc1ccc(-c2c(NC(=O)CN3CCC(C)CC3)oc3ccccc3c2=O)cc1OC,train,5,0,1,378783
neg,NEG-C008514,COc1ccc(-c2c(NC(=O)c3cccs3)n(-c3ccccc3)nc(C)c2=O)cc1,train,8,0,1,348603
neg,NEG-C008516,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc1,train,4,0,1,205314
neg,NEG-C008517,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1,train,4,0,1,160607
neg,NEG-C008519,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O,train,5,0,1,205304
neg,NEG-C008522,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1,train,8,0,1,410055
neg,NEG-C008523,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1,train,8,0,1,412207
neg,NEG-C008525,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,train,8,0,1,117935
neg,NEG-C008526,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,train,8,0,1,408126
neg,NEG-C008527,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O,train,8,0,1,460959
neg,NEG-C008528,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1OC,train,5,0,1,160539
neg,NEG-C008529,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1Oc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,train,8,0,1,408107
neg,NEG-C008531,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3o2)cc1O,train,6,0,1,399470
neg,NEG-C008533,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,train,16,0,1,399377
neg,NEG-C008535,COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(C)o3)c3ccccc3n2)c(OC)c1,train,5,0,1,375101
neg,NEG-C008536,COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccc(O)c4)CC3)sc2C)cc1,train,5,0,1,365502
neg,NEG-C008537,COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)C(=O)O)c3ccccc3n2)cc1OC,train,5,0,1,492253
neg,NEG-C008538,COc1ccc(-c2cc(C(=O)Nc3cnn(C)c3)n(C)n2)cc1,train,8,0,1,131813
neg,NEG-C008539,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,train,13,0,1,159287
neg,NEG-C008542,COc1ccc(-c2cc(N3CCCC(C(=O)O)C3)ncn2)cc1,train,8,0,1,175564
neg,NEG-C008543,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1,train,8,0,1,529746
neg,NEG-C008544,COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cc(Cl)ccc4OC)ccn3n2)cc1,train,4,0,1,329959
neg,NEG-C008545,COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cn1,train,4,0,1,342527
neg,NEG-C008549,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)CC(C)C)CC4)cc1,train,5,0,1,318429
neg,NEG-C008550,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)NCc2cccc(F)c2)CC4)cc1,train,8,0,1,363628
neg,NEG-C008551,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1,train,5,0,1,493791
neg,NEG-C008552,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(S(=O)(=O)c2ccccc2)CC4)cc1,train,8,0,1,332002
neg,NEG-C008553,COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC,train,5,0,1,278599
neg,NEG-C008554,COc1ccc(-c2cc3nccn3c(Nc3ncccc3CO)n2)cc1OC,train,8,0,1,280628
neg,NEG-C008555,COc1ccc(-c2cc3ncnc(NNC(=S)NCC4CCCO4)c3s2)cc1,train,8,0,1,257300
neg,NEG-C008556,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,train,8,0,1,537603
neg,NEG-C008557,COc1ccc(-c2ccc(=O)n(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)n2)cc1OC,train,8,0,1,352578
neg,NEG-C008558,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,train,8,0,1,544631
neg,NEG-C008559,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3cccc(Cl)c3C)n2)cc1OC,train,8,0,1,353164
neg,NEG-C008560,COc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccccc3Cl)n2)cc1OC,train,5,0,1,310332
neg,NEG-C008562,COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1,train,8,0,1,485831
neg,NEG-C008563,COc1ccc(-c2ccc(C)c(NS(=O)(=O)c3ccc(OC)c(F)c3)c2)nn1,train,8,0,1,245731
neg,NEG-C008564,COc1ccc(-c2ccc(CNc3n[nH]c(C)n3)o2)cc1Cl,train,5,0,1,89517
neg,NEG-C008565,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,train,8,0,1,549191
neg,NEG-C008566,COc1ccc(-c2ccc(S(=O)(=O)N3CC(S(=O)(=O)Cc4ccco4)C3)cc2)cc1,train,1,0,1,312036
neg,NEG-C008567,COc1ccc(-c2ccc(S(=O)(=O)NC(C)C)cc2)c(S(=O)(=O)NC(C)C)c1,train,5,0,1,268589
neg,NEG-C008568,COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1,train,4,0,1,410518
neg,NEG-C008569,COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O,train,8,0,1,239782
neg,NEG-C008570,COc1ccc(-c2cn(CC(=O)NC3CCCCCC3)nn2)cn1,train,8,0,1,191090
neg,NEG-C008571,COc1ccc(-c2cn(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)cn2)cc1,train,4,0,1,364054
neg,NEG-C008572,COc1ccc(-c2cn3c(CC(=O)Nc4ccc(OC)c(Cl)c4)csc3n2)cc1,train,8,0,1,304880
neg,NEG-C008573,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1,train,5,0,1,478372
neg,NEG-C008574,COc1ccc(-c2cnc(SCCNC(=O)C(C)(C)C)[nH]2)cc1,train,8,0,1,189804
neg,NEG-C008575,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1,train,5,0,1,479818
neg,NEG-C008577,COc1ccc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)cc1,train,4,0,1,335222
neg,NEG-C008578,COc1ccc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc1,train,4,0,1,160602
neg,NEG-C008579,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,train,7,0,1,117965
neg,NEG-C008581,COc1ccc(-c2coc3cc(O)cc(OC)c3c2=O)cc1OC,train,16,0,2,205256
neg,NEG-C008582,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,train,5,0,1,117868
neg,NEG-C008584,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1S(=O)(=O)O,train,5,0,1,118186
neg,NEG-C008585,COc1ccc(-c2coc3cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc(O)c3c2=O)cc1,train,3,0,1,399291
neg,NEG-C008586,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc1,train,3,0,1,399478
neg,NEG-C008588,COc1ccc(-c2csc(NC(=O)Nc3ccccc3)n2)cc1,train,8,0,1,162177
neg,NEG-C008589,COc1ccc(-c2csc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NS(=O)(=O)c3ccc(C)cc3)n2)cc1,train,5,0,1,398127
neg,NEG-C008590,COc1ccc(-c2csc3[nH]c(=S)n(-c4ccccc4)c(=O)c23)cc1,train,8,0,1,239449
neg,NEG-C008591,COc1ccc(-c2csc3nc(CNc4ccccc4C)[nH]c(=O)c23)cc1,train,5,0,1,307133
neg,NEG-C008592,COc1ccc(-c2n[nH]c(C)c2-c2ccccc2OC)c(O)c1,train,4,0,1,210281
neg,NEG-C008593,COc1ccc(-c2n[nH]c(C)c2CC(=O)NCCc2c[nH]c3ccc(OC)cc23)cc1,train,5,0,1,367325
neg,NEG-C008594,COc1ccc(-c2n[nH]c(C)c2CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,8,0,1,365727
neg,NEG-C008595,COc1ccc(-c2n[nH]c3c2cnc2ccc(OC)cc23)cc1,train,3,0,1,527544
neg,NEG-C008596,COc1ccc(-c2nc(C)c(C(=O)N[C@@H](CC(C)C)C(=O)O)s2)cc1OC,train,8,0,1,264530
neg,NEG-C008597,COc1ccc(-c2nc(C)c(C(=O)O)s2)cc1,train,5,0,1,23254
neg,NEG-C008598,COc1ccc(-c2nc(C)c(CCNC(=O)c3cccc(Cl)c3)s2)cc1OC,train,5,0,1,310139
neg,NEG-C008600,COc1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1,train,5,0,1,350064
neg,NEG-C008601,COc1ccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1OC,train,5,0,1,334338
neg,NEG-C008603,COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1,train,4,0,1,354124
neg,NEG-C008604,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,train,8,0,1,482414
neg,NEG-C008605,COc1ccc(-c2nc(NC(=O)CSc3ccccc3)sc2CCC(=O)O)cc1,train,8,0,1,308805
neg,NEG-C008606,COc1ccc(-c2nc(SCC(Cc3ccccc3)OC)n[nH]2)cc1,train,8,0,1,256161
neg,NEG-C008607,COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1,train,5,0,1,385523
neg,NEG-C008608,COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1OC,train,5,0,1,392500
neg,NEG-C008611,COc1ccc(-c2ncc(C(=O)Nc3ccc(OC)cc3OC)c(-c3ccncc3)n2)cc1,train,3,0,1,374542
neg,NEG-C008613,COc1ccc(-c2ncnc(N3CC(N(C)S(=O)(=O)c4c(C)n[nH]c4C)C3)c2F)cc1,train,5,0,1,289188
neg,NEG-C008615,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)NCc4cccnc4)ccc3Cl)o2)cc1,train,5,0,1,541272
neg,NEG-C008616,COc1ccc(-c2nnc(-c3ccc(C)c(S(=O)(=O)Nc4ccc(Cl)cn4)c3)o2)cc1OC,train,8,0,1,330044
neg,NEG-C008617,COc1ccc(-c2nnc(COc3ccc(NC(=O)c4cccnc4Cl)cc3)o2)cc1,train,6,0,1,328523
neg,NEG-C008618,COc1ccc(-c2nnc(COc3ccc(NC(=O)c4n[nH]c5c4CCCC5)cc3)o2)cc1,train,8,0,1,364942
neg,NEG-C008619,COc1ccc(-c2nnc(CSc3nc4cc(C(=O)NC5CC5)ccc4s3)o2)cc1OC,train,8,0,1,332018
neg,NEG-C008623,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,train,8,0,1,508922
neg,NEG-C008624,COc1ccc(-c2noc(-c3ccc(NC(=O)c4cc(F)cc(F)c4)cc3O)n2)cn1,train,8,0,1,302593
neg,NEG-C008625,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1,train,8,0,1,486628
neg,NEG-C008628,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,8,0,1,412839
neg,NEG-C008630,COc1ccc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O)cc1,train,5,0,1,160725
neg,NEG-C008631,COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1O,train,5,0,1,205430
neg,NEG-C008632,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1,train,8,0,1,460976
neg,NEG-C008633,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O,train,8,0,1,118151
neg,NEG-C008634,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1,train,8,0,1,160620
neg,NEG-C008635,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O,train,8,0,1,247913
neg,NEG-C008636,COc1ccc(-c2oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,8,0,1,399437
neg,NEG-C008637,COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1,train,5,0,1,492442
neg,NEG-C008638,COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1,train,7,0,1,121216
neg,NEG-C008639,COc1ccc(-n2c(C)nc3ccc(NC(=O)CNC(=O)c4ccccc4)cc3c2=O)cc1,train,5,0,1,374566
neg,NEG-C008640,COc1ccc(-n2c(C)nc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3c2=O)cc1,train,8,0,1,348055
neg,NEG-C008643,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1,train,5,0,1,351937
neg,NEG-C008644,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,train,8,0,1,528768
neg,NEG-C008647,COc1ccc(/C(C)=N/NC(=S)Nc2cccc(C)c2)cc1,train,4,0,1,176594
neg,NEG-C008648,COc1ccc(/C(CC2OC(=O)c3ccccc32)=N/NC(N)=O)cc1,train,5,0,1,207573
neg,NEG-C008649,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,train,32,0,1,208357
neg,NEG-C008650,COc1ccc(/C=C/C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,train,5,0,1,144644
neg,NEG-C008652,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)c(O)c3)CC(=O)CCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC,train,5,0,1,499120
neg,NEG-C008658,COc1ccc(/C=C/C(=O)O[C@H]2[C@H](O)C[C@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc1O,train,8,0,1,550979
neg,NEG-C008659,COc1ccc(/C=C/C(=O)c2ccc(O)cc2)c(OC)c1,train,8,0,1,165855
neg,NEG-C008660,COc1ccc(/C=C/c2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC,train,4,0,1,453711
neg,NEG-C008662,COc1ccc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)cc1O,train,5,0,1,319214
neg,NEG-C008663,COc1ccc(/C=C2\CN(C)C/C(=C\c3c[nH]c4ccccc34)C2=O)cc1OC,train,5,0,1,365321
neg,NEG-C008665,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O,train,8,0,1,223198
neg,NEG-C008667,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,train,8,0,1,472958
neg,NEG-C008668,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccncc2)cc1,train,8,0,1,128272
neg,NEG-C008669,COc1ccc(/C=N/NC(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(OC)c1OC,train,5,0,1,248513
neg,NEG-C008671,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,train,8,0,1,519429
neg,NEG-C008672,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,train,8,0,1,541525
neg,NEG-C008674,COc1ccc(/C=N/NC(=O)c2sc(N)nc2C)cc1OC,train,5,0,1,67300
neg,NEG-C008675,COc1ccc(/C=N/NC2=NC(=O)C(C)(C)S2)cc1OC,train,5,0,1,69200
neg,NEG-C008678,COc1ccc(Br)c(C(=O)NCC(O)(c2ccsc2)c2cccs2)c1,train,5,0,1,527709
neg,NEG-C008679,COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1,train,5,0,1,481718
neg,NEG-C008680,COc1ccc(Br)c(C(=O)NCC(OCCO)c2ccc(C)cc2)c1,train,3,0,1,257918
neg,NEG-C008681,COc1ccc(Br)c(C(=O)NCC2(O)CSCCSC2)c1,train,5,0,1,70677
neg,NEG-C008683,COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2ccccc2c1,train,5,0,1,390776
neg,NEG-C008684,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,train,8,0,1,487159
neg,NEG-C008687,COc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1,train,5,0,1,157189
neg,NEG-C008688,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC,train,3,0,1,528192
neg,NEG-C008689,COc1ccc(C(=O)CCC(=O)O)c2ccccc12,train,5,0,1,88705
neg,NEG-C008690,COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC,train,5,0,1,483446
neg,NEG-C008691,COc1ccc(C(=O)CS(=O)(=O)c2ccc(Br)c3ccccc23)cc1OC,train,5,0,1,276066
neg,NEG-C008694,COc1ccc(C(=O)N2CCCC2)cc1NC(=O)N[C@H]1c2ccccc2C[C@H]1O,train,5,0,1,339636
neg,NEG-C008696,COc1ccc(C(=O)N2CCOC(C(=O)O)C2)cn1,train,8,0,1,26824
neg,NEG-C008697,COc1ccc(C(=O)N2CCSCC2c2nn[nH]n2)cc1,train,8,0,1,43821
neg,NEG-C008700,COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1Br,train,5,0,1,337023
neg,NEG-C008702,COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1,train,5,0,1,74684
neg,NEG-C008703,COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1,train,5,0,1,48162
neg,NEG-C008704,COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,5,0,1,246518
neg,NEG-C008705,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,train,5,0,1,467650
neg,NEG-C008706,COc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1,train,5,0,1,64267
neg,NEG-C008707,COc1ccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(C)c1,train,8,0,1,392086
neg,NEG-C008713,COc1ccc(C(=O)NCC(C)(O)c2cccs2)cc1F,train,8,0,1,93158
neg,NEG-C008714,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,train,8,0,1,479480
neg,NEG-C008715,COc1ccc(C(=O)NCC(O)(c2ccoc2)c2ccco2)cc1,train,8,0,1,208427
neg,NEG-C008716,COc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,375596
neg,NEG-C008717,COc1ccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,363693
neg,NEG-C008718,COc1ccc(C(=O)NCC(c2cccs2)n2cccn2)cc1F,train,5,0,1,522640
neg,NEG-C008719,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,train,5,0,1,551565
neg,NEG-C008720,COc1ccc(C(=O)NCC2(O)CCCc3occc32)cc1F,train,8,0,1,467920
neg,NEG-C008721,COc1ccc(C(=O)NCCC(=O)NC(CCSC)C(=O)O)cc1OC,train,8,0,1,193122
neg,NEG-C008722,COc1ccc(C(=O)NCCCC(=O)NC(Cc2ccccc2)C(=O)O)cc1,train,5,0,1,317975
neg,NEG-C008723,COc1ccc(C(=O)NCCc2nnc3ccc(SCc4ccc(Cl)cc4Cl)nn23)cc1,train,4,0,1,329846
neg,NEG-C008725,COc1ccc(C(=O)NCc2ccc(OC)c(C(=O)O)c2)cn1,train,5,0,1,127688
neg,NEG-C008726,COc1ccc(C(=O)NCc2ccnc(-c3cccs3)c2)cn1,train,5,0,1,162190
neg,NEG-C008728,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,train,5,0,1,481832
neg,NEG-C008729,COc1ccc(C(=O)NN2C(=O)C3C4c5ccccc5C(C)(c5ccccc54)C3C2=O)cc1,train,5,0,1,390858
neg,NEG-C008731,COc1ccc(C(=O)NS(=O)(=O)C2CCCCC2)c(C)c1,train,5,0,1,109563
neg,NEG-C008732,COc1ccc(C(=O)N[C@H](CC(C)C)C(=O)O)cc1,train,8,0,1,74618
neg,NEG-C008733,COc1ccc(C(=O)Nc2ccc(-n3c(C)nc4ncccc4c3=O)cc2C)cc1OC,train,8,0,1,364026
neg,NEG-C008734,COc1ccc(C(=O)Nc2ccc(F)c(-n3nnnc3C)c2)c2ccccc12,train,8,0,1,275342
neg,NEG-C008735,COc1ccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c(F)c1,train,16,0,1,83836
neg,NEG-C008736,COc1ccc(C(=O)Nc2cccnc2)cc1COc1ccccc1Br,train,8,0,1,275999
neg,NEG-C008738,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,train,5,0,1,533606
neg,NEG-C008740,COc1ccc(C(=O)O)c(NS(=O)(=O)c2ccoc2)c1,train,5,0,1,23337
neg,NEG-C008741,COc1ccc(C(=O)O)c(NS(=O)(=O)c2cn(C)nc2C)c1,train,8,0,1,43746
neg,NEG-C008742,COc1ccc(C(=O)O)c(O)c1,train,8,0,1,438631
neg,NEG-C008743,COc1ccc(C(=O)O)c(O)c1O,train,8,0,1,438705
neg,NEG-C008744,COc1ccc(C(=O)O)c(O)c1OC,train,5,0,1,439866
neg,NEG-C008746,COc1ccc(C(=O)O)cc1NS(=O)(=O)CCc1ccccc1,train,8,0,1,132967
neg,NEG-C008750,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1,train,5,0,1,284220
neg,NEG-C008751,COc1ccc(C(=O)OC2C=COC=C3C2N2C(=O)C4(OC)SSSSC2(C(=O)N4C)C3O)cc1Oc1cc(C=O)ccc1O,train,7,0,1,397741
neg,NEG-C008752,COc1ccc(C(=O)O[C@H]2C=COC=C3C=C4C(=O)N(C)C(=O)C(=O)N4[C@@H]32)cc1Oc1cc(C=O)ccc1O,train,5,0,1,390612
neg,NEG-C008753,COc1ccc(C(=O)O[C@H]2C=COC=C3[C@@H](O)C45SSSS[C@@H](C(=O)N4[C@@H]32)N(C)C5=O)cc1Oc1cc(C=O)ccc1O,train,1,0,1,390834
neg,NEG-C008754,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,train,16,0,1,465471
neg,NEG-C008755,COc1ccc(C(=O)c2ccccc2-c2ccc3c(c2)S(=O)(=O)Cc2cc(C(=O)NCc4ccc(C)cc4)sc2-3)cc1,train,5,0,1,413627
neg,NEG-C008756,COc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NC(=O)Nc1ccc(Cl)cc1Cl,train,8,0,1,363404
neg,NEG-C008757,COc1ccc(C(=O)c2oc3cc(NC(=O)c4ccncc4)ccc3c2C)cc1,train,5,0,1,348207
neg,NEG-C008758,COc1ccc(C(C)(C)C)cc1NC(=O)c1cc(C(F)(F)F)nn1C,train,5,0,1,524368
neg,NEG-C008759,COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccnc1,train,3,0,1,142622
neg,NEG-C008760,COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,train,3,0,1,540659
neg,NEG-C008761,COc1ccc(C(C)NC(=O)C2CCN(c3cnc4nccnc4c3)CC2)cc1OC,train,4,0,1,357186
neg,NEG-C008762,COc1ccc(C(C)NC(=O)c2c(C(=O)O)cnn2C)cc1F,train,8,0,1,457233
neg,NEG-C008763,COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F,train,5,0,1,517181
neg,NEG-C008764,COc1ccc(C(C)NC(=O)c2ccc3ncsc3c2)cc1OC,train,8,0,1,210416
neg,NEG-C008765,COc1ccc(C(C)NCc2ccc(C(=O)O)o2)cc1F,train,5,0,1,93189
neg,NEG-C008768,COc1ccc(C(CC(=O)O)NC(=O)c2ccco2)cc1OC,train,8,0,1,132993
neg,NEG-C008769,COc1ccc(C(CCO)NC(=O)c2cc3c(s2)CCOC3)cc1,train,5,0,1,223033
neg,NEG-C008772,COc1ccc(C(CNC(=O)COc2ccc(C)cc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,385073
neg,NEG-C008773,COc1ccc(C(CNC(=O)COc2ccc(F)cc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,374975
neg,NEG-C008775,COc1ccc(C(CNC(=O)COc2ccccc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,375583
neg,NEG-C008776,COc1ccc(C(CNC(=O)COc2ccccc2C)c2c[nH]c3ccccc23)cc1,train,5,0,1,385068
neg,NEG-C008777,COc1ccc(C(CNC(=O)COc2ccccc2OC)c2c[nH]c3ccccc23)cc1,train,5,0,1,385183
neg,NEG-C008778,COc1ccc(C(CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1,train,5,0,1,329816
neg,NEG-C008779,COc1ccc(C(CNC(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1,train,8,0,1,362885
neg,NEG-C008780,COc1ccc(C(CNC(=O)c2cccc(OC)c2)c2c[nH]c3ccccc23)cc1,train,7,0,1,375588
neg,NEG-C008781,COc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,363672
neg,NEG-C008783,COc1ccc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1,train,1,0,1,331613
neg,NEG-C008785,COc1ccc(C(CO)N(C)C(=O)c2cc(C(=O)O)ccc2C)cc1,train,8,0,1,257764
neg,NEG-C008786,COc1ccc(C(F)(F)C(=O)Nc2ccc3c(c2)N(S(N)(=O)=O)CC3)cc1,train,8,0,1,166434
neg,NEG-C008787,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,train,8,0,1,489593
neg,NEG-C008788,COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccccc1F,train,8,0,1,83649
neg,NEG-C008789,COc1ccc(C(N)=O)cc1NC(=O)C(CC(C)C)n1cccc1,train,8,0,1,228315
neg,NEG-C008790,COc1ccc(C(NC(=O)CC2=CCCCC2)C(=O)O)cc1Cl,train,5,0,1,178775
neg,NEG-C008791,COc1ccc(C(NC(=O)Cc2cc(C)on2)C(=O)O)cc1,train,5,0,1,457330
neg,NEG-C008792,COc1ccc(C(NC(=O)NCCc2c[nH]c3ccc(F)cc23)C(C)C)cc1OC,train,8,0,1,357544
neg,NEG-C008793,COc1ccc(C(NC(=O)NCc2nc(-c3ccco3)n[nH]2)c2ccc(C)cc2)cc1,train,8,0,1,352732
neg,NEG-C008794,COc1ccc(C(NC(=O)c2c[nH]cc2C)C(=O)O)cc1,train,5,0,1,93645
neg,NEG-C008795,COc1ccc(C(NC(=O)c2cc(C(=O)O)ccn2)C2CC2)cc1,train,8,0,1,210707
neg,NEG-C008796,COc1ccc(C(NC(=O)c2cc(C)ncn2)C(=O)O)cc1,train,5,0,1,90832
neg,NEG-C008797,COc1ccc(C(NC(=O)c2cc(C)nn2C)C(=O)O)cc1,train,5,0,1,96899
neg,NEG-C008798,COc1ccc(C(NC(=O)c2cnc(-c3cccnn3)[nH]c2=O)c2ccc(OC)cc2)cc1,train,8,0,1,363211
neg,NEG-C008799,COc1ccc(C(O)CNC(=O)/C=C/c2ccccc2)cc1,train,3,0,1,215444
neg,NEG-C008800,COc1ccc(C(O)CNC(=O)C2CCCN2C(=O)Cc2cccs2)cc1,train,5,0,1,292557
neg,NEG-C008801,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC,train,8,0,1,488627
neg,NEG-C008802,COc1ccc(C)cc1-n1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,train,8,0,1,377504
neg,NEG-C008803,COc1ccc(C)cc1-n1cc(C(=O)O)ccc1=O,train,8,0,1,59903
neg,NEG-C008804,COc1ccc(C)cc1C(=O)NCc1cc(C(=O)O)c(C)o1,train,8,0,1,132854
neg,NEG-C008805,COc1ccc(C)cc1N1CC(C(=O)O)CC1=O,train,8,0,1,44557
neg,NEG-C008806,COc1ccc(C)cc1NC(=O)CCc1cccc2[nH]ccc12,train,8,0,1,252284
neg,NEG-C008807,COc1ccc(C)cc1NC(=O)N1C[C@H]2CC(NC(=O)c3cccs3)[C@@H]1C2,train,8,0,1,289823
neg,NEG-C008808,COc1ccc(C)cc1NC(=O)Nc1cnc(N2CCCC2)nc1,train,8,0,1,184675
neg,NEG-C008810,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1,train,8,0,1,514749
neg,NEG-C008811,COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1,train,5,0,1,458366
neg,NEG-C008812,COc1ccc(C)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1,train,5,0,1,135088
neg,NEG-C008813,COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1,train,24,0,2,296033
neg,NEG-C008814,COc1ccc(C2(C(=O)NCCc3c[nH]c4ccc(F)cc34)CCOCC2)cc1,train,4,0,1,354609
neg,NEG-C008815,COc1ccc(C2(C(=O)N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)CCOCC2)cc1,train,5,0,1,344364
neg,NEG-C008816,COc1ccc(C2(C(=O)Nc3cc(-c4ccco4)no3)CC2)cc1,train,5,0,1,204361
neg,NEG-C008818,COc1ccc(C2(CNC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CCOCC2)cc1,train,7,0,1,357720
neg,NEG-C008821,COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1,train,5,0,1,474827
neg,NEG-C008822,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1,train,3,0,1,466090
neg,NEG-C008823,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1,train,8,0,1,479714
neg,NEG-C008824,COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1,train,5,0,1,528174
neg,NEG-C008826,COc1ccc(C2=NOC(CNC(=O)c3cn[nH]c3-c3ccncc3)C2)cc1F,train,8,0,1,277646
neg,NEG-C008827,COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,train,5,0,1,460916
neg,NEG-C008829,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC,train,5,0,1,553391
neg,NEG-C008830,COc1ccc(C2C(C(=O)NCc3ccncc3)OCC(=O)N2C2CC2)cc1,train,5,0,1,315853
neg,NEG-C008832,COc1ccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nnnn32)c(OC)c1,train,8,0,1,279317
neg,NEG-C008833,COc1ccc(C2C(C(=O)Nc3cccc(C(=O)NC(N)=O)c3)CCC(=O)N2C)cc1,train,8,0,1,338332
neg,NEG-C008834,COc1ccc(C2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1,train,8,0,1,384618
neg,NEG-C008836,COc1ccc(C2C(C(=O)O)CC(=O)N2C)cc1,train,8,0,1,44573
neg,NEG-C008837,COc1ccc(C2C(C(=O)O)CCC(=O)N2C)cc1,train,8,0,1,70288
neg,NEG-C008839,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,train,8,0,1,525751
neg,NEG-C008840,COc1ccc(C2C3=C(CCCC3=O)Nc3[nH]c(SCc4ccc(C)cc4)nc(=O)c32)cc1OC,train,5,0,1,392034
neg,NEG-C008843,COc1ccc(C2CC(=O)Oc3cc(O)cc(O)c32)cc1,train,5,0,1,122082
neg,NEG-C008844,COc1ccc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,train,11,0,1,399911
neg,NEG-C008845,COc1ccc(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)cc1,train,5,0,1,314715
neg,NEG-C008846,COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)cc1,train,8,0,1,352037
neg,NEG-C008850,COc1ccc(C2CCCN2C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)cc1,train,8,0,1,311260
neg,NEG-C008851,COc1ccc(C2CCN(C(=O)Nc3ccc(C(N)=O)cc3)C2)cc1,train,5,0,1,256263
neg,NEG-C008852,COc1ccc(C2CCN(C(=O)c3cn[nH]n3)C2)cc1,train,5,0,1,510024
neg,NEG-C008855,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1,train,5,0,1,498404
neg,NEG-C008856,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C,train,5,0,1,554131
neg,NEG-C008858,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)cc1,train,8,0,1,408249
neg,NEG-C008859,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,train,10,0,1,554332
neg,NEG-C008860,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1,train,5,0,1,498391
neg,NEG-C008861,COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CC(C)C)C(=O)O)cc1,train,8,0,1,381127
neg,NEG-C008862,COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CCSC)C(=O)O)cc1,train,5,0,1,370227
neg,NEG-C008865,COc1ccc(CC(=O)N/N=C/c2cccc(OC)c2OC)cc1,train,5,0,1,217900
neg,NEG-C008867,COc1ccc(CC(=O)NC2CCC(=O)NC2=O)cc1OC,train,5,0,1,99686
neg,NEG-C008869,COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1OC,train,5,0,1,344504
neg,NEG-C008870,COc1ccc(CC(=O)NCc2nc(=O)cc(C)[nH]2)cc1OC,train,8,0,1,139149
neg,NEG-C008871,COc1ccc(CC(=O)NNC(=O)CCc2ccccc2)cc1,train,5,0,1,217448
neg,NEG-C008873,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,train,8,0,1,516540
neg,NEG-C008874,COc1ccc(CC(=O)NNC2=CC(=O)CC(C)(C)C2)cc1,train,8,0,1,186811
neg,NEG-C008875,COc1ccc(CC(=O)N[C@@H](CO)C(=O)O)cc1,train,5,0,1,28671
neg,NEG-C008878,COc1ccc(CC(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)cc1OC,train,6,0,1,365558
neg,NEG-C008879,COc1ccc(CC(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)cc1OC,train,5,0,1,351090
neg,NEG-C008882,COc1ccc(CC(=O)Nc2nc(C)c(C(C)=O)s2)cc1,train,8,0,1,93437
neg,NEG-C008883,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,train,8,0,1,516032
neg,NEG-C008884,COc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCC2(CCO2)CC1,train,5,0,1,147616
neg,NEG-C008885,COc1ccc(CC(=O)O)cc1SCc1ccccc1I,train,8,0,1,123813
neg,NEG-C008887,COc1ccc(CC(C)(O)CNC(=O)c2cccc(C#N)c2)cc1,train,8,0,1,252653
neg,NEG-C008889,COc1ccc(CC(C)C(=O)Nc2cc(C3CC3)[nH]n2)cc1,train,8,0,1,182912
neg,NEG-C008891,COc1ccc(CC(C)NS(=O)(=O)c2cc3c4c(c2)c(C)cc(=O)n4CC3)cc1OC,train,5,0,1,355949
neg,NEG-C008893,COc1ccc(CC2C(=O)NC(C)C(=O)N(C)C3Cc4ccc(cc4)Oc4cc(ccc4OC4OC(CO)C(O)C(O)C4O)CC(C(=O)NC(C)C(=O)NC(CCC(=O)O)C(=O)N2C)N(C)C3=O)cc1,train,5,0,1,423534
neg,NEG-C008895,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,train,5,0,1,476507
neg,NEG-C008896,COc1ccc(CCC(=O)N2CCN(c3ccnc(C(F)(F)F)c3)C(=O)C2)cc1,train,5,0,1,281753
neg,NEG-C008897,COc1ccc(CCC(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CSC3)cc1,train,5,0,1,307801
neg,NEG-C008899,COc1ccc(CCC(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,train,7,0,1,292632
neg,NEG-C008900,COc1ccc(CCC(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)cc1,train,6,0,1,365405
neg,NEG-C008901,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,train,5,0,1,487753
neg,NEG-C008902,COc1ccc(CCC(=O)Nc2ccc3ncnc(N4CCCCC4)c3c2)cc1,train,6,0,1,356020
neg,NEG-C008903,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1,train,6,0,1,547803
neg,NEG-C008904,COc1ccc(CCC(=O)Nc2nc3ccc(C)cc3s2)cc1,train,4,0,1,209974
neg,NEG-C008905,COc1ccc(CCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1OC,train,5,0,1,205714
neg,NEG-C008906,COc1ccc(CCC(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,train,5,0,1,520828
neg,NEG-C008907,COc1ccc(CCC(=O)O)cc1OCCCc1ccccc1,train,5,0,1,480088
neg,NEG-C008908,COc1ccc(CCC(=O)c2c(O)cc(O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,5,0,1,341496
neg,NEG-C008909,COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O,train,5,0,1,553206
neg,NEG-C008910,COc1ccc(CCC(O)c2cccc(O)c2)cc1OC,train,6,0,1,181857
neg,NEG-C008911,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2F)cc1OC,train,5,0,1,496622
neg,NEG-C008912,COc1ccc(CCN2CC3=C(C2=O)C(c2ccccc2Cl)NC(=O)N3)cc1,train,5,0,1,307829
neg,NEG-C008913,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,train,6,0,1,398994
neg,NEG-C008914,COc1ccc(CCNC(=O)/C=C/c2ccc(O)c(O)c2)cc1,train,8,0,1,215722
neg,NEG-C008915,COc1ccc(CCNC(=O)COc2coc(CN3c4ccccc4CC3C)cc2=O)cc1OC,train,8,0,1,393195
neg,NEG-C008916,COc1ccc(CCNC(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)cc1,train,5,0,1,358850
neg,NEG-C008918,COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1OC,train,3,0,1,290669
neg,NEG-C008920,COc1ccc(CCNC(=S)Nc2c(Cl)cncc2Cl)cc1OC,train,8,0,1,129347
neg,NEG-C008921,COc1ccc(CCNC(=S)Nc2cccc(Cl)c2)cc1,train,8,0,1,129672
neg,NEG-C008924,COc1ccc(CCNc2nc3c(S(C)(=O)=O)cccc3s2)cc1,train,8,0,1,171554
neg,NEG-C008927,COc1ccc(CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1O,train,6,0,1,555462
neg,NEG-C008928,COc1ccc(CCO[C@@H]2O[C@H](CO[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H]2O)cc1OC,train,5,0,1,555480
neg,NEG-C008931,COc1ccc(CCS(=O)(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1,train,8,0,1,343191
neg,NEG-C008934,COc1ccc(CC[C@@H](O)c2cccc(O)c2)cc1OC,train,4,0,1,181870
neg,NEG-C008935,COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC,train,8,0,1,420662
neg,NEG-C008936,COc1ccc(CCn2c(=O)[nH]c3cccnc3c2=O)cc1OC,train,6,0,1,168117
neg,NEG-C008939,COc1ccc(CN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c[nH]2)C2CC2)cc1,train,8,0,1,333786
neg,NEG-C008941,COc1ccc(CN(C2=NS(=O)(=O)c3ccccc32)c2ccc(O)cc2)cc1,train,8,0,1,305505
neg,NEG-C008942,COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2cc3cn[nH]c3cc2F)c(OC)c1,train,16,0,2,305011
neg,NEG-C008943,COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2cc3oc(=O)[nH]c3cc2F)c(OC)c1,train,8,0,1,304054
neg,NEG-C008946,COc1ccc(CN2CCC(NC(=O)c3c(C)cc(C)[nH]c3=O)CC2)cc1OC,train,5,0,1,344387
neg,NEG-C008948,COc1ccc(CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cn1,train,6,0,1,287645
neg,NEG-C008949,COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1,train,8,0,1,489739
neg,NEG-C008953,COc1ccc(CNC(=O)N2CCCC2C(=O)NC2CC2)cc1F,train,5,0,1,186258
neg,NEG-C008954,COc1ccc(CNC(=O)N2C[C@@H]3CN(S(=O)(=O)c4cccc(F)c4)C[C@H](C2)O3)cc1,train,5,0,1,317280
neg,NEG-C008955,COc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O,train,5,0,1,268320
neg,NEG-C008957,COc1ccc(CNC(=O)NCc2nnc3ccccn23)cc1,train,11,0,1,131720
neg,NEG-C008958,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,train,8,0,1,505441
neg,NEG-C008959,COc1ccc(CNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,train,8,0,1,339509
neg,NEG-C008961,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,train,8,0,1,517937
neg,NEG-C008962,COc1ccc(CNC(=O)c2cc(C(F)(F)F)nn2C)c(OC)c1,train,5,0,1,92621
neg,NEG-C008963,COc1ccc(CNS(=O)(=O)c2ccc(-c3c(C)noc3C)cc2)cc1,train,8,0,1,253279
neg,NEG-C008964,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,train,2,0,1,512641
neg,NEG-C008965,COc1ccc(CNc2nc(Cl)cnc2C(=O)O)c(OC)c1,train,5,0,1,60496
neg,NEG-C008966,COc1ccc(CNc2nc(Cl)nc3c2ncn3C(C)C)cc1,train,8,0,2,133468
neg,NEG-C008967,COc1ccc(CNc2nc(N)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1OC,train,8,0,1,277242
neg,NEG-C008970,COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1,train,5,0,1,409348
neg,NEG-C008971,COc1ccc(Cc2n[nH]c(N3CCOCC3)nc2=O)cc1,train,16,0,1,100599
neg,NEG-C008972,COc1ccc(Cc2n[nH]c(Nc3cc(C)cc(C)c3)nc2=O)cc1OC,train,8,0,1,287738
neg,NEG-C008973,COc1ccc(Cc2n[nH]c(SCC(C)=O)nc2=O)cc1,train,8,0,1,64094
neg,NEG-C008974,COc1ccc(Cc2nc(-c3ccc(=O)[nH]c3)no2)cc1Cl,train,8,0,1,83242
neg,NEG-C008975,COc1ccc(Cc2nc(=O)c3c(C)nc([C@@H](CCCc4ccccc4)[C@@H](C)O)n3[nH]2)cc1OC,train,5,0,1,394620
neg,NEG-C008976,COc1ccc(Cc2nc(=O)c3c(C)nc([C@H](CCCc4ccccc4)[C@H](C)O)n3[nH]2)cc1OC,train,8,0,1,394633
neg,NEG-C008982,COc1ccc(Cl)cc1-c1cc(NC(=O)CC2CCOC2)n[nH]1,train,5,0,1,462361
neg,NEG-C008984,COc1ccc(Cl)cc1C(=O)NCC1CC(=O)N(c2ccc(F)cc2)C1,train,8,0,1,244752
neg,NEG-C008985,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,train,16,0,1,357413
neg,NEG-C008986,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NO)cc1,train,5,0,1,129630
neg,NEG-C008987,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,train,6,0,1,129594
neg,NEG-C008989,COc1ccc(Cl)cc1C(F)(F)C(=O)O,train,8,0,1,444478
neg,NEG-C008990,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,train,5,0,1,527391
neg,NEG-C008991,COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1,train,5,0,1,329926
neg,NEG-C008992,COc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O,train,8,0,1,23545
neg,NEG-C008993,COc1ccc(Cl)cc1NC(=O)C1CCCN(C(=O)c2cc(-c3ccccn3)n[nH]2)C1,train,5,0,1,333505
neg,NEG-C008994,COc1ccc(Cl)cc1NC(=O)C1CCCN(c2cc(-n3cncn3)ncn2)C1,train,8,0,1,251386
neg,NEG-C008996,COc1ccc(Cl)cc1NC(=O)CN1CCC2(CC1)NC(=O)N(C)C2=O,train,5,0,1,182266
neg,NEG-C008998,COc1ccc(Cl)cc1NC(=O)CSc1cn(CC(=O)N2CCCC2)c2ccccc12,train,4,0,1,353137
neg,NEG-C008999,COc1ccc(Cl)cc1NC(=O)N1CCC(N(c2ccncn2)C2CC2)CC1,train,4,0,1,291743
neg,NEG-C009001,COc1ccc(Cl)cc1NC(=O)N1CCc2nc[nH]c2C1,train,5,0,1,63107
neg,NEG-C009002,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,train,8,0,1,479544
neg,NEG-C009003,COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12,train,8,0,1,203172
neg,NEG-C009004,COc1ccc(Cl)cc1NC(=O)c1cc(=O)c(OCc2ccccc2)co1,train,8,0,1,275242
neg,NEG-C009005,COc1ccc(Cl)cc1NC(=O)c1n[nH]c2ccccc12,train,8,0,1,83206
neg,NEG-C009009,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)[nH]n2)sc1C,train,8,0,1,118428
neg,NEG-C009011,COc1ccc(Cl)cc1S(=O)(=O)Nc1ccnc(C)c1,train,8,0,1,39577
neg,NEG-C009012,COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1,train,5,0,1,37858
neg,NEG-C009014,COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)NCc3ccccc3Cl)c2=O)cc1,train,8,0,1,362708
neg,NEG-C009016,COc1ccc(Cn2cc(C(=O)N=Nc3c(O)[nH]c4c(C)cccc34)nn2)cc1,train,5,0,1,278594
neg,NEG-C009017,COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2C2=CCCC2(C)C)c1,train,8,0,1,412532
neg,NEG-C009018,COc1ccc(F)c(C(=O)NC[C@H]2CC[C@@H](c3n[nH]c(C)n3)O2)c1F,train,8,0,1,133908
neg,NEG-C009019,COc1ccc(F)c(C(=O)O)c1F,train,3,0,1,558712
neg,NEG-C009021,COc1ccc(F)c2[nH]c(C(=O)O)cc12,train,5,0,1,7944
neg,NEG-C009022,COc1ccc(F)cc1C(=O)NCc1ccc(C(=O)O)cc1,train,8,0,1,120903
neg,NEG-C009024,COc1ccc(F)cc1S(=O)(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2,train,2,0,1,284466
neg,NEG-C009025,COc1ccc(F)cc1S(=O)(=O)N1C[C@H]2C[C@@H]1CC2NC(=O)c1cccs1,train,5,0,1,213213
neg,NEG-C009026,COc1ccc(F)cc1S(=O)(=O)NCC(c1cccs1)N1CCc2ccccc2C1,train,1,0,1,335687
neg,NEG-C009028,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O,train,5,0,1,451473
neg,NEG-C009030,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1,train,6,0,1,529552
neg,NEG-C009031,COc1ccc(F)cc1S(=O)(=O)Nc1cnn(C2CCOCC2)c1,train,8,0,1,98872
neg,NEG-C009032,COc1ccc(N(C(C)C(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(C)(=O)=O)cc1,train,8,0,1,320324
neg,NEG-C009034,COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,339852
neg,NEG-C009035,COc1ccc(N2C(=O)C(CC(=O)Nc3cccc(C)c3)N(Cc3ccncc3)C2=S)cc1,train,8,0,1,375977
neg,NEG-C009036,COc1ccc(N2C(=O)C3CCCCC3C2=O)cc1NC(=O)c1ccc(Cl)cc1Cl,train,3,0,1,331038
neg,NEG-C009037,COc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1Cl,train,5,0,1,95159
neg,NEG-C009038,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1,train,5,0,1,481481
neg,NEG-C009039,COc1ccc(N2CC(C(=O)NCc3cc(F)cc(F)c3)CC2=O)cc1,train,8,0,1,478392
neg,NEG-C009040,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,train,5,0,1,449624
neg,NEG-C009041,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,train,5,0,1,487763
neg,NEG-C009042,COc1ccc(N2CC(CNC(=O)Cc3cccs3)CC2=O)cc1,train,4,0,1,217629
neg,NEG-C009043,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,train,4,0,1,487777
neg,NEG-C009044,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,train,5,0,1,478089
neg,NEG-C009045,COc1ccc(N2CC(CNS(=O)(=O)c3ccc(Br)cc3)CC2=O)cc1,train,5,0,1,212243
neg,NEG-C009046,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,train,5,0,1,495761
neg,NEG-C009047,COc1ccc(N2CC(c3nnc(NC(=O)COc4ccc(C)cc4)o3)CC2=O)cc1,train,8,0,1,334682
neg,NEG-C009048,COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,320309
neg,NEG-C009049,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1cccc(C(F)(F)F)c1,train,8,0,1,206158
neg,NEG-C009050,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,train,5,0,1,475384
neg,NEG-C009051,COc1ccc(N=C2SC(C(=O)Nc3ccc(OC)cc3)CC(=O)N2CCN2CCOCC2)cc1,train,5,0,1,380103
neg,NEG-C009052,COc1ccc(N=Nc2c(N)n[nH]c2N)cc1,train,4,0,1,2958
neg,NEG-C009056,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,train,8,0,1,489442
neg,NEG-C009057,COc1ccc(NC(=O)C(c2ccccc2)C2CC2)cn1,train,5,0,1,171343
neg,NEG-C009061,COc1ccc(NC(=O)C2CC(=O)OC23CCCCC3)cc1,train,5,0,1,185686
neg,NEG-C009062,COc1ccc(NC(=O)C2CC(=O)OC23CCOC(C)(C)C3)cc1,train,5,0,1,229971
neg,NEG-C009064,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)s3)C2)cc1C,train,5,0,1,264443
neg,NEG-C009065,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1,train,5,0,1,539657
neg,NEG-C009067,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c(OC)c1,train,8,0,1,355043
neg,NEG-C009068,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1,train,8,0,1,531546
neg,NEG-C009069,COc1ccc(NC(=O)CC(c2ccsc2)n2cccc2)cn1,train,8,0,1,167343
neg,NEG-C009071,COc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1-n1cnnn1,train,5,0,1,283623
neg,NEG-C009074,COc1ccc(NC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1Cl,train,8,0,1,220120
neg,NEG-C009076,COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl,train,5,0,1,514104
neg,NEG-C009077,COc1ccc(NC(=O)COc2ccc(C(=O)N3CCCC3)cc2OC)cc1,train,5,0,1,317927
neg,NEG-C009078,COc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)cn1,train,3,0,1,224421
neg,NEG-C009079,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,train,8,0,1,512885
neg,NEG-C009080,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O,train,5,0,1,479024
neg,NEG-C009082,COc1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccccc4)cnn23)cc1,train,8,0,1,331920
neg,NEG-C009083,COc1ccc(NC(=O)CSc2nc(=O)cc(CSc3ccc(Cl)cc3)[nH]2)cc1,train,8,0,1,277177
neg,NEG-C009085,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl,train,5,0,1,505327
neg,NEG-C009086,COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1N1CCCC1=O,train,5,0,1,248275
neg,NEG-C009087,COc1ccc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)cc1,train,8,0,1,219087
neg,NEG-C009088,COc1ccc(NC(=O)Cn2c(Nc3cc(C)cc(C)c3)nc(C)cc2=O)cc1Cl,train,8,0,1,335423
neg,NEG-C009089,COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2C)cn1,train,5,0,1,96953
neg,NEG-C009090,COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCOCC2)cc1OC,train,6,0,1,323284
neg,NEG-C009091,COc1ccc(NC(=O)Cn2nc3nc(N4CCSCC4)ccn3c2=O)cc1OC,train,5,0,1,260762
neg,NEG-C009093,COc1ccc(NC(=O)N2CCC3(C2)Nc2cccnc2N=C3NCc2ccccc2)cc1,train,6,0,1,377533
neg,NEG-C009097,COc1ccc(NC(=O)N2CCSC(c3ccccc3F)CC2)cc1OC,train,5,0,1,289036
neg,NEG-C009098,COc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1OC,train,5,0,1,100657
neg,NEG-C009099,COc1ccc(NC(=O)NC(CC2CCOC2)c2ccccc2)cn1,train,5,0,1,261916
neg,NEG-C009101,COc1ccc(NC(=O)NCC(=O)N2CCOCC2)cn1,train,5,0,1,49466
neg,NEG-C009102,COc1ccc(NC(=O)NCC(O)C2CCCCC2)c(OC)c1,train,5,0,1,195613
neg,NEG-C009104,COc1ccc(NC(=O)NCC2CC(=O)N(c3ccc(C)cc3)C2)cc1OC,train,5,0,1,320110
neg,NEG-C009106,COc1ccc(NC(=O)NCC2CCN(C)CC2)cn1,train,4,0,1,78029
neg,NEG-C009107,COc1ccc(NC(=O)NCc2cccc(C(N)=O)c2)cc1-n1nnnc1C,train,5,0,1,215318
neg,NEG-C009108,COc1ccc(NC(=O)Nc2c(C)nc(OC)nc2C)c(C)c1,train,5,0,1,143713
neg,NEG-C009110,COc1ccc(NC(=O)Nc2ccc3[nH]nnc(=O)c3c2)cc1,train,8,0,1,86225
neg,NEG-C009113,COc1ccc(NC(=O)Nc2cnc(OC)nc2N2CCCC2)c(C)c1,train,8,0,1,229524
neg,NEG-C009114,COc1ccc(NC(=O)[C@@H]2CCCO2)c(C(=O)O)c1,train,8,0,1,44666
neg,NEG-C009115,COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)cc1,train,5,0,1,332755
neg,NEG-C009116,COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)cc1Cl,train,5,0,1,331080
neg,NEG-C009117,COc1ccc(NC(=O)[C@H]2CC2(C)C)cc1Cl,train,5,0,1,44952
neg,NEG-C009119,COc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)c(OC)c1,train,8,0,1,204412
neg,NEG-C009120,COc1ccc(NC(=O)c2cc(=O)c(OC)co2)cc1Cl,train,8,0,1,57543
neg,NEG-C009122,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1,train,8,0,1,208655
neg,NEG-C009123,COc1ccc(NC(=O)c2ccc(-c3ccncc3)c(C)c2)cc1N1CCN(C)CC1,train,3,0,1,378855
neg,NEG-C009124,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1,train,5,0,1,465839
neg,NEG-C009125,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,train,5,0,1,541166
neg,NEG-C009127,COc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1N1CCCC1=O,train,2,0,1,340823
neg,NEG-C009131,COc1ccc(NC(=O)c2ccc3nnc(C4CC4)n3n2)c(C)c1,train,3,0,1,168891
neg,NEG-C009133,COc1ccc(NC(=O)c2cccnc2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1,train,5,0,1,239772
neg,NEG-C009135,COc1ccc(NC(=O)c2cnn(C(C)(C)C)c2C)cc1-n1nnnc1C,train,8,0,1,229612
neg,NEG-C009138,COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC,train,5,0,1,106348
neg,NEG-C009139,COc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1,train,8,0,1,214168
neg,NEG-C009140,COc1ccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)sc2N)cc1,train,8,0,1,247136
neg,NEG-C009141,COc1ccc(NC(=S)NNC(=O)c2cccs2)cc1,train,8,0,1,40332
neg,NEG-C009142,COc1ccc(NC(C)=O)c(NC(=O)[C@@H]2C[C@H]2C(=O)O)c1,train,5,0,1,66826
neg,NEG-C009143,COc1ccc(NC(C)=O)cc1NC(=O)CCn1cccc1,train,5,0,1,138533
neg,NEG-C009144,COc1ccc(NC(C)=O)cc1NC(=O)CCn1cnnn1,train,8,0,1,46216
neg,NEG-C009145,COc1ccc(NC(C)=O)cc1NC(=O)c1ccnc(NC(=O)C(C)C)c1,train,5,0,1,260357
neg,NEG-C009146,COc1ccc(NC(C)=O)cc1Nc1nc(SC)ncc1C,train,8,0,1,100248
neg,NEG-C009147,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,train,8,0,1,479881
neg,NEG-C009148,COc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1N1CCCC1=O,train,5,0,1,292627
neg,NEG-C009149,COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F,train,14,0,1,508594
neg,NEG-C009150,COc1ccc(NS(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCC3)oc2C)c(C)c1,train,6,0,1,318724
neg,NEG-C009151,COc1ccc(NS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)sc2C)cc1OC,train,8,0,1,161736
neg,NEG-C009153,COc1ccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CC2)C3)cc1OC,train,8,0,1,259429
neg,NEG-C009154,COc1ccc(NS(=O)(=O)c2cc3n(c2)CCCN(C(C)C)C3=O)cc1Cl,train,4,0,1,223431
neg,NEG-C009155,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,train,5,0,1,13694
neg,NEG-C009156,COc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cn1,train,8,0,1,90943
neg,NEG-C009157,COc1ccc(NS(=O)(=O)c2ccccc2)cn1,train,5,0,1,24507
neg,NEG-C009158,COc1ccc(NS(=O)(=O)c2ccccc2F)cc1N1CCCC1=O,train,5,0,1,166944
neg,NEG-C009159,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,train,5,0,1,507640
neg,NEG-C009160,COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1,train,8,0,1,286140
neg,NEG-C009162,COc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1Cl,train,8,0,1,306219
neg,NEG-C009163,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,train,5,0,1,550673
neg,NEG-C009164,COc1ccc(Nc2cccc(C(F)(F)F)c2)c(C(N)=O)c1,train,8,0,1,85640
neg,NEG-C009165,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1,train,1,0,1,518321
neg,NEG-C009167,COc1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1,train,5,0,1,204803
neg,NEG-C009168,COc1ccc(Nc2ncnc3c2cnn3C)cc1NC(=O)C1CCCCC1,train,5,0,1,293594
neg,NEG-C009169,COc1ccc(Nc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(F)cc2)cc1,train,5,0,1,274669
neg,NEG-C009170,COc1ccc(O)c(-c2csc3nc(COc4ccccc4)nn23)c1,train,8,0,1,202124
neg,NEG-C009171,COc1ccc(O)c(C(=O)N2CCn3cnnc3C2)c1,train,5,0,1,507443
neg,NEG-C009172,COc1ccc(O)c(C(=O)NC2CNC(=O)C2)c1,train,5,0,1,26758
neg,NEG-C009173,COc1ccc(O)c(C(=O)NCC2CNCCO2)c1,train,5,0,1,48945
neg,NEG-C009174,COc1ccc(O)c(C(=O)NCc2ccc(-n3ccnc3)nc2)c1,train,8,0,1,165081
neg,NEG-C009176,COc1ccc(O)c2c(=O)c3c(O)cc(O)c(OC)c3oc12,train,5,0,1,512268
neg,NEG-C009177,COc1ccc(OC(C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1,train,8,0,1,365463
neg,NEG-C009179,COc1ccc(OC)c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c1,train,4,0,1,64319
neg,NEG-C009180,COc1ccc(OC)c(-c2cc(C(=O)N/N=C/c3ccc(F)cc3)c3ccccc3n2)c1,train,8,0,1,373534
neg,NEG-C009181,COc1ccc(OC)c(-c2cc(C(=O)NCC3CCN(CC(F)(F)F)CC3)n(C)n2)c1,train,5,0,1,322729
neg,NEG-C009183,COc1ccc(OC)c(-c2cc(C(=O)NCc3cncc(-c4cccs4)c3)n(C)n2)c1,train,4,0,1,351238
neg,NEG-C009184,COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(n2)sc2c(=O)cc(O)[nH]c23)c1,train,3,0,1,238906
neg,NEG-C009185,COc1ccc(OC)c(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)c1,train,5,0,1,364635
neg,NEG-C009187,COc1ccc(OC)c(C(C)NC(=O)CCc2ccc(C(=O)O)cc2)c1,train,8,0,1,291447
neg,NEG-C009190,COc1ccc(OC)c(C2C3=C(CC(c4ccccc4O)CC3=O)Nc3onc(C)c32)c1,train,8,0,1,375714
neg,NEG-C009191,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,train,8,0,1,484592
neg,NEG-C009192,COc1ccc(OC)c(NC(=O)CCc2c(-c3ccc(F)cc3)nc3ccccn23)c1,train,3,0,1,363565
neg,NEG-C009193,COc1ccc(OC)c(NC(=O)CNC(C)=O)c1,train,5,0,1,29459
neg,NEG-C009195,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1,train,5,0,1,529722
neg,NEG-C009196,COc1ccc(OC)c(NC(=O)c2ccc(CSc3nnc(N)n3-c3ccccc3)cc2)c1,train,5,0,1,364893
neg,NEG-C009198,COc1ccc(OC)c(NC(=S)NC(=O)c2ccnn2C)c1,train,1,0,1,67298
neg,NEG-C009201,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,train,6,0,1,492263
neg,NEG-C009202,COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)c1,train,8,0,1,307397
neg,NEG-C009204,COc1ccc(OC)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,train,5,0,1,534088
neg,NEG-C009205,COc1ccc(OC)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1,train,5,0,1,178220
neg,NEG-C009206,COc1ccc(OC)c(S(=O)(=O)NC2(CC(=O)O)CCCC2)c1,train,8,0,1,109811
neg,NEG-C009208,COc1ccc(OC)c(S(=O)(=O)Nc2ccc(Br)cc2)c1,train,5,0,1,60220
neg,NEG-C009209,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(CCc3ccccn3)c2)c1,train,4,0,1,313249
neg,NEG-C009210,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1,train,5,0,1,218058
neg,NEG-C009211,COc1ccc(OC)c(S(=O)(=O)Nc2nc3ccccc3s2)c1,train,5,0,1,88118
neg,NEG-C009212,COc1ccc(OC)c2[nH]c(C(=O)N[C@@H](C(=O)O)c3ccc(O)cc3)cc12,train,5,0,1,246779
neg,NEG-C009213,COc1ccc(OC)c2[nH]c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)cc12,train,8,0,1,188860
neg,NEG-C009215,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,train,5,0,1,469347
neg,NEG-C009217,COc1ccc(OC2CCN(C(=O)Nc3nc4c(OC)cccc4s3)CC2)cc1,train,5,0,1,315928
neg,NEG-C009218,COc1ccc(OCC(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1,train,5,0,1,109750
neg,NEG-C009220,COc1ccc(OCC(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,385162
neg,NEG-C009221,COc1ccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,375568
neg,NEG-C009222,COc1ccc(OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(OC)cc2)cc1,train,5,0,1,352405
neg,NEG-C009224,COc1ccc(OCC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1,train,4,0,1,253067
neg,NEG-C009228,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,train,8,0,1,524699
neg,NEG-C009229,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1,train,5,0,1,514393
neg,NEG-C009230,COc1ccc(OCCSc2ncnc3nc[nH]c23)cc1,train,8,0,1,61880
neg,NEG-C009234,COc1ccc(Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1,train,8,0,1,241155
neg,NEG-C009235,COc1ccc(Oc2ncccc2NC(C)=O)c(C(N)=O)c1,train,16,0,2,90855
neg,NEG-C009236,COc1ccc(P(=S)(S)N2CCOCC2)cc1,train,4,0,1,17738
neg,NEG-C009237,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,train,8,0,1,537690
neg,NEG-C009240,COc1ccc(S(=O)(=O)C(CNC(=O)Cc2cccc3ccccc23)c2cccs2)cc1,train,4,0,1,375302
neg,NEG-C009242,COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C/c2cc[n+]([O-])cc2)cc1,train,5,0,1,331745
neg,NEG-C009243,COc1ccc(S(=O)(=O)N(C)C2CCOC2)c(CC(=O)O)c1,train,5,0,1,74931
neg,NEG-C009245,COc1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c(OC)c1,train,8,0,1,74906
neg,NEG-C009246,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,train,5,0,1,462475
neg,NEG-C009247,COc1ccc(S(=O)(=O)N2CCCC(S(C)(=O)=O)CC2)cc1C(=O)O,train,8,0,1,109828
neg,NEG-C009248,COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2csc(C)n2)cc1OC,train,5,0,1,228782
neg,NEG-C009250,COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4ccccc4Cl)ccc32)cc1,train,8,0,1,349596
neg,NEG-C009251,COc1ccc(S(=O)(=O)NC(=O)C(C)OCC2CC2)cc1,train,8,0,1,74801
neg,NEG-C009253,COc1ccc(S(=O)(=O)NC(=O)C2CCCOCC2)c(C)c1C,train,7,0,1,152134
neg,NEG-C009254,COc1ccc(S(=O)(=O)NC(=O)Cc2ccc(Cl)cc2)cc1,train,5,0,1,512738
neg,NEG-C009256,COc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1[N+](=O)[O-],train,8,0,1,472473
neg,NEG-C009258,COc1ccc(S(=O)(=O)NC2CCC(=O)NC2=O)cc1,train,5,0,1,26858
neg,NEG-C009259,COc1ccc(S(=O)(=O)NCC(=O)NC2CC2)cc1OC,train,8,0,1,49125
neg,NEG-C009260,COc1ccc(S(=O)(=O)NCC(F)F)c(CC(=O)O)c1,train,5,0,1,14251
neg,NEG-C009261,COc1ccc(S(=O)(=O)NCC(c2ccco2)c2cccs2)cc1Cl,train,5,0,1,163736
neg,NEG-C009262,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,train,8,0,1,532004
neg,NEG-C009265,COc1ccc(S(=O)(=O)NCCCC(=O)Nc2ccc(Sc3ccc(N)cc3)cc2)cc1,train,8,0,1,354988
neg,NEG-C009267,COc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1NC(C)=O,train,5,0,1,256529
neg,NEG-C009269,COc1ccc(S(=O)(=O)NCCc2sc(-c3ccccc3)nc2C)cc1C,train,3,0,1,287169
neg,NEG-C009270,COc1ccc(S(=O)(=O)NCc2cc(C(=O)O)c(C)o2)cc1C,train,5,0,1,97967
neg,NEG-C009271,COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ccc(Cl)cn3)cc2)cc1,train,7,0,1,333391
neg,NEG-C009272,COc1ccc(S(=O)(=O)NCc2cccs2)cc1OC,train,5,0,1,451768
neg,NEG-C009274,COc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)c2ccccc12,train,8,0,1,141030
neg,NEG-C009275,COc1ccc(S(=O)(=O)N[C@@H](CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1,train,5,0,1,497873
neg,NEG-C009276,COc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,8,0,1,211055
neg,NEG-C009277,COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc1F,train,8,0,1,45332
neg,NEG-C009280,COc1ccc(S(=O)(=O)Nc2cc(-c3csc(C#N)c3)ccc2C)cc1,train,8,0,1,241733
neg,NEG-C009281,COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1N1CCNCC1,train,4,0,1,219975
neg,NEG-C009282,COc1ccc(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1F,train,6,0,1,329214
neg,NEG-C009283,COc1ccc(S(=O)(=O)Nc2ccc(-n3cccc3)cc2)cc1,train,8,0,1,466524
neg,NEG-C009285,COc1ccc(S(=O)(=O)Nc2ccc(C(=O)O)cc2)cn1,train,8,0,1,38717
neg,NEG-C009286,COc1ccc(S(=O)(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c(OC)c1,train,5,0,1,292750
neg,NEG-C009287,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,train,6,0,1,492625
neg,NEG-C009289,COc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OC,train,8,0,1,259376
neg,NEG-C009291,COc1ccc(S(=O)(=O)Nc2cccc(N3CCCCC3=O)c2)cc1,train,7,0,1,217986
neg,NEG-C009293,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,train,1,0,1,493801
neg,NEG-C009294,COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1,train,5,0,1,207710
neg,NEG-C009297,COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,train,1,0,1,318048
neg,NEG-C009298,COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1C,train,5,0,1,341052
neg,NEG-C009299,COc1ccc(S(=O)(=O)c2c(N)n(CC3CCCO3)c3nc4ccccc4nc23)cc1,train,8,0,1,334666
neg,NEG-C009300,COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1,train,8,0,1,251120
neg,NEG-C009302,COc1ccc(S(C)(=O)=O)cc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2,train,5,0,1,176570
neg,NEG-C009303,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1,train,10,0,1,122041
neg,NEG-C009304,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)cc1O,train,13,0,1,122199
neg,NEG-C009306,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,train,4,0,1,338701
neg,NEG-C009307,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)cc1O,train,16,0,1,399869
neg,NEG-C009308,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1,train,5,0,1,399819
neg,NEG-C009309,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1O,train,9,0,1,399877
neg,NEG-C009311,COc1ccc([C@@H]2C[C@H]2C(=O)NC2CC(C(=O)O)C2)cc1,train,8,0,1,140900
neg,NEG-C009315,COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(OC)cc2)cc1,train,8,0,1,554347
neg,NEG-C009316,COc1ccc2[nH]c(=O)c(C(=O)NC3CC3)cc2c1,train,5,0,1,61559
neg,NEG-C009317,COc1ccc2[nH]c(=O)c(CCC(=O)NCCCN3CCCC(C)C3)cc2c1,train,6,0,1,345760
neg,NEG-C009318,COc1ccc2[nH]c(=O)c3sccc3c2c1Br,train,6,0,2,34499
neg,NEG-C009320,COc1ccc2[nH]c(C(=O)O)cc2c1,train,8,0,1,9773
neg,NEG-C009321,COc1ccc2[nH]c(C(=O)O)cc2c1OC,train,5,0,1,12291
neg,NEG-C009322,COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1,train,8,0,1,482857
neg,NEG-C009325,COc1ccc2[nH]cc(/C=C3\C(=O)Nc4ccc(NC(=O)CCN5CCCCC5)cc43)c2c1,train,5,0,1,386333
neg,NEG-C009327,COc1ccc2[nH]cc(CC(=O)N3CCC(CS(C)(=O)=O)C3)c2c1,train,8,0,1,187284
neg,NEG-C009329,COc1ccc2[nH]cc(CC(=O)N3CCN(C(=O)c4cccn4C)CC3)c2c1,train,8,0,1,318328
neg,NEG-C009332,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,train,5,0,1,450083
neg,NEG-C009334,COc1ccc2[nH]cc(CCNC(=O)C(c3ccccc3)c3ccccc3)c2c1,train,8,0,1,375472
neg,NEG-C009335,COc1ccc2[nH]cc(CCNC(=O)C3(c4ccccc4)CCOCC3)c2c1,train,5,0,1,355816
neg,NEG-C009336,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1,train,5,0,1,490076
neg,NEG-C009337,COc1ccc2[nH]cc(CCNC(=O)CC3(Cn4cnnn4)CCCCC3)c2c1,train,5,0,1,324611
neg,NEG-C009338,COc1ccc2[nH]cc(CCNC(=O)CC3(n4cccc4)CCOCC3)c2c1,train,5,0,1,342062
neg,NEG-C009339,COc1ccc2[nH]cc(CCNC(=O)CC3CCN(C(=O)C4CCCCC4)CC3)c2c1,train,6,0,1,382157
neg,NEG-C009340,COc1ccc2[nH]cc(CCNC(=O)CCc3c(C)c(C#N)c4[nH]c5ccccc5n4c3=O)c2c1,train,4,0,1,391516
neg,NEG-C009341,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,train,8,0,1,478880
neg,NEG-C009342,COc1ccc2[nH]cc(CCNC(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)c2c1,train,5,0,1,368069
neg,NEG-C009343,COc1ccc2[nH]cc(CCNC(=O)[C@H](CC(C)C)N3Cc4ccccc4C3=O)c2c1,train,5,0,1,379509
neg,NEG-C009344,COc1ccc2[nH]cc(CCNC(=O)c3cc(-c4ccccn4)nc4ccccc34)c2c1,train,8,0,1,383667
neg,NEG-C009346,COc1ccc2[nH]cc(CCNC(=O)c3ccc(NC(=O)C4=CSCCO4)cc3)c2c1,train,8,0,1,352445
neg,NEG-C009349,COc1ccc2[nH]cc(CCNC(=O)c3nnn(Cc4ccccc4)c3-n3cccc3)c2c1,train,5,0,1,376063
neg,NEG-C009351,COc1ccc2c(-c3ccc(CNS(N)(=O)=O)cc3)ccnc2c1,train,4,0,1,167918
neg,NEG-C009354,COc1ccc2c(=O)c(C(=O)NCCc3cnc[nH]3)c[nH]c2c1,train,16,0,2,128199
neg,NEG-C009355,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,train,13,0,1,523609
neg,NEG-C009357,COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,train,16,0,1,120635
neg,NEG-C009358,COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1OC,train,8,0,1,375851
neg,NEG-C009359,COc1ccc2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,train,8,0,1,363786
neg,NEG-C009361,COc1ccc2c(C)c(CCC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2c1C,train,8,0,1,323779
neg,NEG-C009362,COc1ccc2c(C)c(CCC(=O)N[C@H](CSCc3ccccc3)C(=O)O)c(=O)oc2c1C,train,8,0,1,378675
neg,NEG-C009363,COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1,train,5,0,1,491856
neg,NEG-C009364,COc1ccc2c(CCNC(=O)C(C)Sc3nnnn3-c3cccc(C)c3)c[nH]c2c1,train,5,0,1,338469
neg,NEG-C009365,COc1ccc2c(Cl)c(C(=O)NNC(=O)C3CC3)sc2c1,train,9,0,2,58881
neg,NEG-C009366,COc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1,train,8,0,1,157823
neg,NEG-C009368,COc1ccc2c(NC3CCOC4(CCCC4)C3)ncnc2c1F,train,5,0,1,223808
neg,NEG-C009369,COc1ccc2c(Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)ncnc2c1,train,8,0,1,391475
neg,NEG-C009370,COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCCN(C)C(=O)[C@@H]4C3)cc(-c3nc(C(C)C)cs3)nc2c1C,train,10,0,1,418005
neg,NEG-C009371,COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1,train,8,0,1,408505
neg,NEG-C009373,COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,train,16,0,1,395057
neg,NEG-C009374,COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2,train,5,0,1,481430
neg,NEG-C009375,COc1ccc2c(c1)C1(CCN(C(=O)Cc3ccc(OC)c(Cl)c3)C1)C(=O)N2,train,5,0,1,310160
neg,NEG-C009376,COc1ccc2c(c1)C1(CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C1)C(=O)N2C,train,6,0,1,315990
neg,NEG-C009378,COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O,train,4,0,1,498600
neg,NEG-C009379,COc1ccc2c(c1)CC(C(=O)NCc1ccnc(-n3ccnc3)c1)CO2,train,5,0,1,283285
neg,NEG-C009380,COc1ccc2c(c1)CC(C(=O)Nc1cc(C)[nH]n1)CO2,train,8,0,1,96517
neg,NEG-C009381,COc1ccc2c(c1)CC(C(=O)O)CO2,train,5,0,1,13790
neg,NEG-C009382,COc1ccc2c(c1)CCCC2(O)CNC(=O)c1ccc(-c2ccsc2)cc1,train,8,0,1,352981
neg,NEG-C009383,COc1ccc2c(c1)NC(C(=O)O)CC2,train,3,0,1,14817
neg,NEG-C009385,COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2,train,5,0,1,105032
neg,NEG-C009386,COc1ccc2c(c1)[C@@H](NC(=O)c1cnc(OC)nc1)CCO2,train,5,0,1,131184
neg,NEG-C009387,COc1ccc2c(c1)[nH]c1c(C)nccc12,train,8,0,1,38432
neg,NEG-C009389,COc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN(C)C,train,5,0,1,385391
neg,NEG-C009390,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,train,10,0,1,241116
neg,NEG-C009391,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,train,13,0,1,304980
neg,NEG-C009392,COc1ccc2c(c1)cc(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)n2C,train,5,0,1,367338
neg,NEG-C009393,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C,train,5,0,1,495996
neg,NEG-C009396,COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2,train,8,0,1,410212
neg,NEG-C009398,COc1ccc2c(ccn2CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,train,5,0,1,282619
neg,NEG-C009399,COc1ccc2c(ccn2CC(=O)O)c1,train,5,0,1,12021
neg,NEG-C009400,COc1ccc2c(ccn2CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1,train,5,0,1,352377
neg,NEG-C009402,COc1ccc2cc(-c3nc(-c4ccc([S+](C)[O-])cc4)[nH]c3-c3ccncc3)ccc2c1,train,8,0,1,383459
neg,NEG-C009403,COc1ccc2cc(/C=N/NC(=O)CN(c3cccc(C)c3)S(C)(=O)=O)c(Cl)nc2c1,train,8,0,1,310363
neg,NEG-C009405,COc1ccc2cc(C(=O)N3CCC(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)CC3)[nH]c2c1,train,6,0,1,399218
neg,NEG-C009410,COc1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCc3ccco3)[nH]c2c1,train,5,0,1,364745
neg,NEG-C009411,COc1ccc2cc(C(=O)O)[nH]c2c1,train,5,0,1,9781
neg,NEG-C009413,COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1,train,8,0,1,349097
neg,NEG-C009414,COc1ccc2cc(S(=O)(=O)N[C@H](CC(=O)N[C@H](Cc3ccc(CN4[C@H](C)CCC[C@@H]4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1,train,6,0,1,420646
neg,NEG-C009415,COc1ccc2cc(S(=O)(=O)Nc3cccc(O)c3)ccc2c1,train,8,0,1,163011
neg,NEG-C009416,COc1ccc2cc(S(=O)(=O)Nc3ccccn3)ccc2c1,train,5,0,1,121122
neg,NEG-C009417,COc1ccc2ccc(NCC3(C(N)=O)CCOCC3)nc2c1,train,5,0,1,183161
neg,NEG-C009418,COc1ccc2ccccc2c1/C=N/NC(=O)CCC(=O)Nc1cc(C)ccc1C,train,5,0,1,366527
neg,NEG-C009419,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,train,5,0,1,533011
neg,NEG-C009423,COc1ccc2nc(-c3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)cn2n1,train,5,0,1,274572
neg,NEG-C009425,COc1ccc2nc(C)cc(C(=O)O)c2c1,train,5,0,1,23125
neg,NEG-C009427,COc1ccc2nc(CN3CCN(CC(=O)N4CCCC4)CC3)[nH]c2c1,train,5,0,1,270634
neg,NEG-C009428,COc1ccc2nc(NC(=O)CC3CCNCC3)sc2c1,train,5,0,1,102760
neg,NEG-C009431,COc1ccc2nc(NC(=O)c3cccnc3Cl)sc2c1,train,8,0,1,55241
neg,NEG-C009432,COc1ccc2nc(Nc3nc4ccccc4s3)sc2c1,train,8,0,1,82837
neg,NEG-C009433,COc1ccc2nc(Nc3ncccc3C(=O)O)sc2c1,train,5,0,1,56734
neg,NEG-C009434,COc1ccc2nc(SCc3cccc(I)c3)[nH]c2c1,train,5,0,1,85992
neg,NEG-C009435,COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1,train,5,0,1,523959
neg,NEG-C009437,COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1,train,10,0,1,175986
neg,NEG-C009440,COc1ccc2nccc(C(=O)CC[C@@H]3CCN(CC#Cc4cc(F)cc(F)c4F)C[C@@H]3C(=O)O)c2c1,train,1,0,1,397906
neg,NEG-C009441,COc1ccc2nccc(C(=O)NC3CCS(=O)(=O)C3)c2c1,train,8,0,1,93774
neg,NEG-C009443,COc1ccc2nccc(C(=O)NCCc3ccc(F)cc3)c2c1,train,8,0,1,243418
neg,NEG-C009444,COc1ccc2nccc(C(=O)Nc3cc(C(C)(C)C)no3)c2c1,train,8,0,1,213711
neg,NEG-C009448,COc1ccc2oc(-c3csc(NC(=O)C4CC4)n3)cc2c1,train,8,0,1,121106
neg,NEG-C009449,COc1ccc2oc(-c3csc(NC(=O)Cc4ccc(F)cc4)n3)cc2c1,train,16,0,2,274645
neg,NEG-C009450,COc1cccc(-c2[nH]c3ccccc3c2C2CCC(=O)N2C)c1,train,12,0,2,282194
neg,NEG-C009453,COc1cccc(-c2cc(-c3cccs3)c(C#N)c(=O)[nH]2)c1,train,4,0,1,156870
neg,NEG-C009454,COc1cccc(-c2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c1,train,8,0,1,200590
neg,NEG-C009456,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1,train,8,0,1,533433
neg,NEG-C009458,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1,train,8,0,1,477650
neg,NEG-C009459,COc1cccc(-c2cc(NC(=O)C3CCOCC3)n(C)n2)c1,train,8,0,1,183183
neg,NEG-C009461,COc1cccc(-c2cc3nc(-c4ccccc4)cc(=O)n3[nH]2)c1,train,8,0,1,240221
neg,NEG-C009462,COc1cccc(-c2cc3nc(-c4cccnc4)c(C#N)c(N)n3n2)c1,train,8,0,1,239626
neg,NEG-C009463,COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1,train,8,0,1,277765
neg,NEG-C009464,COc1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(C[C@H](N)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1,train,5,0,1,397914
neg,NEG-C009465,COc1cccc(-c2nc(=O)c3ccccc3[nH]2)c1,train,5,0,1,83974
neg,NEG-C009466,COc1cccc(-c2nc(C(=O)N3CCOCC3(C)C)c(C)[nH]2)c1,train,8,0,1,227972
neg,NEG-C009467,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](CCSC)C(=O)O)s2)c1,train,5,0,1,180511
neg,NEG-C009469,COc1cccc(-c2nc(C)c(C(=O)O)s2)c1,train,5,0,1,23267
neg,NEG-C009472,COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)c1OC,train,8,0,1,334330
neg,NEG-C009473,COc1cccc(-c2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)[nH]2)c1OC,train,8,0,1,278431
neg,NEG-C009474,COc1cccc(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,train,5,0,1,159443
neg,NEG-C009475,COc1cccc(-c2nnc(NC(=O)c3ccnn3C(C)C)o2)c1,train,8,0,1,131990
neg,NEG-C009478,COc1cccc(/C=N/NC(=O)C(C)n2nnc3ccccc32)c1,train,5,0,1,168848
neg,NEG-C009479,COc1cccc(/C=N/NC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)c1OC,train,8,0,1,338952
neg,NEG-C009480,COc1cccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1OC,train,5,0,1,188603
neg,NEG-C009483,COc1cccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1,train,8,0,1,244518
neg,NEG-C009484,COc1cccc(C(=O)N/N=C(/c2ccccc2F)c2c(C)[nH]n(-c3ccccc3)c2=O)c1,train,8,0,1,373977
neg,NEG-C009487,COc1cccc(C(=O)NC(CO)CC(C)C)c1,train,5,0,1,77507
neg,NEG-C009489,COc1cccc(C(=O)NCC(=O)N2CCC(c3c[nH]c4ncccc34)CC2)c1,train,8,0,1,338145
neg,NEG-C009490,COc1cccc(C(=O)NCC(=O)N2CCCCC2c2nnc(C3CCC3)o2)c1,train,4,0,1,322116
neg,NEG-C009491,COc1cccc(C(=O)NCC(=O)NC2CCC(=O)NC2C2CCCO2)c1,train,5,0,1,267320
neg,NEG-C009493,COc1cccc(C(=O)NCC(=O)NCC2CCN(c3ccncc3)CC2)c1,train,5,0,1,321968
neg,NEG-C009494,COc1cccc(C(=O)NCC(O)c2ccc(-c3ccco3)o2)c1,train,8,0,1,208473
neg,NEG-C009495,COc1cccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,train,6,0,1,363677
neg,NEG-C009497,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,train,7,0,1,457539
neg,NEG-C009498,COc1cccc(C(=O)NCCS(=O)(=O)NCc2ccc(F)cc2)c1,train,8,0,1,174795
neg,NEG-C009500,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,train,8,0,1,473007
neg,NEG-C009501,COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C,train,8,0,1,343027
neg,NEG-C009502,COc1cccc(C(=O)NN2C(=O)c3ccc(Br)cc3C2=O)c1,train,5,0,1,116193
neg,NEG-C009503,COc1cccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)c1,train,5,0,1,252477
neg,NEG-C009506,COc1cccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)c1OC,train,8,0,1,228761
neg,NEG-C009507,COc1cccc(C(=O)Nc2ccc(C)c(-n3cnnn3)c2)c1OC,train,8,0,1,169004
neg,NEG-C009508,COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1,train,5,0,1,368967
neg,NEG-C009510,COc1cccc(C(=O)Nc2cccc(-c3ccccc3)c2)c1,train,8,0,1,276919
neg,NEG-C009512,COc1cccc(C(=O)Nc2ccccc2NC(=O)c2cccc(OC)c2)c1,train,8,0,1,331675
neg,NEG-C009513,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,train,8,0,1,546700
neg,NEG-C009514,COc1cccc(C(=S)NCS(=O)(=O)c2ccc(C)cc2)c1,train,5,0,1,132676
neg,NEG-C009516,COc1cccc(C(C2C(=O)N(c3ccccc3)N=C2C)C2C(=O)N(c3ccccc3)N=C2C)c1OC,train,8,0,1,402254
neg,NEG-C009518,COc1cccc(C(CNC(=O)N2CCC(C)(C(=O)O)CC2)OC)c1,train,5,0,1,235004
neg,NEG-C009519,COc1cccc(C(CNC(=O)Nc2cccs2)OC)c1,train,8,0,1,99276
neg,NEG-C009520,COc1cccc(C(CNC(=O)c2cc3ccccc3[nH]2)OC)c1,train,8,0,1,252701
neg,NEG-C009521,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC,train,5,0,1,483104
neg,NEG-C009524,COc1cccc(C2(C(=O)NS(=O)(=O)c3cc(Br)cc(C#N)c3)CC2)c1,train,8,0,1,201146
neg,NEG-C009525,COc1cccc(C2(NC(=O)C3CCCc4c(O)cccc43)CC2)c1,train,6,0,1,316505
neg,NEG-C009527,COc1cccc(C2C(C(=O)O)CC(=O)N2C)c1,train,8,0,1,44581
neg,NEG-C009529,COc1cccc(C2C3=C(COC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1OC,train,8,0,1,249788
neg,NEG-C009530,COc1cccc(C2CCCN2S(=O)(=O)c2cnn(CC(=O)O)c2)c1,train,8,0,1,139549
neg,NEG-C009531,COc1cccc(C2N=C(Nc3ccc(C)cc3C)Nc3nc(C)cc(=O)n32)c1,train,8,0,1,336544
neg,NEG-C009532,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,train,7,0,1,546878
neg,NEG-C009534,COc1cccc(CC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2ccccc2)c1,train,5,0,1,317873
neg,NEG-C009537,COc1cccc(CC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1,train,5,0,1,215429
neg,NEG-C009540,COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1,train,5,0,1,492890
neg,NEG-C009542,COc1cccc(CC2NC(=O)N(C3CCOC3C)C2=O)c1,train,5,0,1,142753
neg,NEG-C009543,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,train,5,0,1,476490
neg,NEG-C009544,COc1cccc(CCC(=O)N2CCC(n3cc(C(=O)O)cn3)CC2)c1OC,train,8,0,1,295187
neg,NEG-C009547,COc1cccc(CCC(=O)Nc2ccc3c(c2)Sc2ncccc2C(=O)N3C)c1,train,7,0,1,349960
neg,NEG-C009548,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,train,8,0,1,469207
neg,NEG-C009549,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,train,8,0,1,473750
neg,NEG-C009550,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,train,8,0,1,514691
neg,NEG-C009551,COc1cccc(CCNc2cc(-n3ccnc3C)ncn2)c1,train,8,0,1,176930
neg,NEG-C009552,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,train,9,0,1,371201
neg,NEG-C009556,COc1cccc(CNC(=O)C2(C)CCCN(C(=O)Nc3ccc4c(c3)OCCO4)C2)c1,train,8,0,1,369414
neg,NEG-C009558,COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1,train,5,0,1,287869
neg,NEG-C009560,COc1cccc(CNC(=O)CN2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)c1,train,8,0,1,379970
neg,NEG-C009561,COc1cccc(CNC(=O)Cc2cccc(O)c2)c1,train,8,0,1,132502
neg,NEG-C009562,COc1cccc(CNC(=O)Cn2ncc3c(c2=O)N(C2CC2)C(=O)CS3)c1,train,4,0,1,254268
neg,NEG-C009563,COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1,train,8,0,1,363135
neg,NEG-C009564,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,train,8,0,1,486019
neg,NEG-C009565,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,train,5,0,1,522911
neg,NEG-C009567,COc1cccc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1,train,5,0,1,514681
neg,NEG-C009568,COc1cccc(Cn2c(SCC(=O)NCc3ccccc3)nc3c(oc4ccccc43)c2=O)c1,train,5,0,1,390997
neg,NEG-C009571,COc1cccc(N2CC(NC(=O)NCc3ccco3)CC2=O)c1,train,5,0,1,176358
neg,NEG-C009572,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,train,8,0,1,533763
neg,NEG-C009573,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1,train,5,0,1,519059
neg,NEG-C009574,COc1cccc(N2CCN(C(=O)c3c[nH]c(=O)cc3OC)CC2)c1,train,4,0,1,221512
neg,NEG-C009575,COc1cccc(N2CCN(C(=O)c3cccc(=O)[nH]3)CC2)c1,train,5,0,1,175430
neg,NEG-C009577,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1,train,15,0,1,553323
neg,NEG-C009579,COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1,train,8,0,1,120269
neg,NEG-C009580,COc1cccc(NC(=O)C2(c3ccccc3)CCOCC2)c1,train,4,0,1,534524
neg,NEG-C009581,COc1cccc(NC(=O)C2C(C(=O)O)C3C=CC2C32CC2)c1,train,5,0,1,215647
neg,NEG-C009582,COc1cccc(NC(=O)C2CCCN(c3nc4ccsc4c(=O)n3-c3cccc(OC)c3)C2)c1,train,5,0,1,385489
neg,NEG-C009583,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)c1,train,6,0,1,285111
neg,NEG-C009584,COc1cccc(NC(=O)C2CCN(c3nc4ccc(-c5cncnc5)nc4s3)CC2)c1,train,5,0,1,351545
neg,NEG-C009585,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,train,5,0,1,479391
neg,NEG-C009586,COc1cccc(NC(=O)CNC(=O)c2cc3c(s2)CCCC3)c1,train,8,0,1,217538
neg,NEG-C009589,COc1cccc(NC(=O)N2CC3CCCC3(COc3ncc(F)cn3)C2)c1,train,5,0,1,289130
neg,NEG-C009591,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,train,4,0,1,543704
neg,NEG-C009592,COc1cccc(NC(=O)N2CCCC2Cn2cncn2)c1,train,7,0,1,103729
neg,NEG-C009593,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,train,8,0,1,516365
neg,NEG-C009594,COc1cccc(NC(=O)NC2CC3CCC(C2)N3C2CCOCC2)c1OC,train,4,0,1,326422
neg,NEG-C009595,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,train,5,0,1,519129
neg,NEG-C009596,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,train,5,0,1,542847
neg,NEG-C009597,COc1cccc(NC(=O)NCC(C)(O)c2ccco2)c1OC,train,5,0,1,143075
neg,NEG-C009598,COc1cccc(NC(=O)NCC2(c3cccs3)CC2)c1,train,5,0,1,134647
neg,NEG-C009599,COc1cccc(NC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1OC,train,5,0,1,286529
neg,NEG-C009601,COc1cccc(NC(=O)NCCn2nc(-c3ccsc3)cc2C2CC2)c1OC,train,5,0,1,318484
neg,NEG-C009602,COc1cccc(NC(=O)Nc2cc(-c3cn4ccccc4n3)ccc2C)c1,train,5,0,1,331837
neg,NEG-C009603,COc1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)c1OC,train,5,0,1,320227
neg,NEG-C009605,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,train,8,0,1,550192
neg,NEG-C009606,COc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)C3c2ccccc2)c1,train,6,0,1,385451
neg,NEG-C009607,COc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)c1,train,5,0,1,159670
neg,NEG-C009608,COc1cccc(NCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)c1,train,4,0,1,244881
neg,NEG-C009609,COc1cccc(NCc2n[nH]c(=S)n2C2CCCCC2)c1,train,8,0,1,149651
neg,NEG-C009610,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,train,13,0,2,472242
neg,NEG-C009611,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1,train,8,0,1,391740
neg,NEG-C009612,COc1cccc(Nc2cc(C(=O)N3CCSCC3)nc3ccc(C)cc23)c1,train,8,0,1,336044
neg,NEG-C009613,COc1cccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)c1,train,8,0,1,275636
neg,NEG-C009614,COc1cccc(Nc2nc(N3CCN(c4ccccc4OC)CC3)nc3c2cnn3C)c1,train,4,0,1,368405
neg,NEG-C009615,COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1,train,4,0,1,541778
neg,NEG-C009616,COc1cccc(O)c1-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1,train,8,0,1,247949
neg,NEG-C009617,COc1cccc(O)c1C(=O)O,train,5,0,1,438621
neg,NEG-C009618,COc1cccc(OC(F)(F)F)c1C(=O)O,train,5,0,1,444628
neg,NEG-C009619,COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1,train,5,0,1,362685
neg,NEG-C009620,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,train,5,0,1,481999
neg,NEG-C009621,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,train,10,0,1,180612
neg,NEG-C009622,COc1cccc(OC)c1C(=O)Nc1cccc(NC(=O)c2ccccc2C)c1,train,8,0,1,351053
neg,NEG-C009623,COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccccc2C)s1,train,5,0,1,207555
neg,NEG-C009624,COc1cccc(OC)c1CCC(=O)c1ccc(O)cc1,train,8,0,1,173573
neg,NEG-C009626,COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1,train,18,0,1,215247
neg,NEG-C009627,COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)c1,train,5,0,1,357004
neg,NEG-C009628,COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(O)c(OC)c2)c1,train,5,0,1,329082
neg,NEG-C009629,COc1cccc(S(=O)(=O)N2CCC(CCC(=O)O)CC2)c1,train,8,0,1,109722
neg,NEG-C009630,COc1cccc(S(=O)(=O)NC2CCC(Oc3ncc(F)cn3)CC2)c1,train,10,0,2,179417
neg,NEG-C009633,COc1cccc2c(=O)cc(C)n(CC(=O)Nc3ccccc3)c12,train,4,0,1,246317
neg,NEG-C009634,COc1cccc2c(C)c(C(=O)O)oc12,train,5,0,1,504016
neg,NEG-C009637,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12,train,8,0,1,474814
neg,NEG-C009639,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1,train,13,0,1,392938
neg,NEG-C009640,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,train,10,0,1,392943
neg,NEG-C009641,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O,train,1,0,1,306125
neg,NEG-C009642,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,train,5,0,1,392925
neg,NEG-C009643,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](NC(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c([N+](=O)[O-])c2)[C@H](O)[C@H](C)O1,train,8,0,1,420020
neg,NEG-C009644,COc1cccc2c1CCC2NS(=O)(=O)c1cn[nH]c1,train,8,0,1,43573
neg,NEG-C009649,COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C,train,5,0,1,276371
neg,NEG-C009650,COc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12,train,8,0,1,314263
neg,NEG-C009652,COc1cccc2cc(C(=O)CC3(O)C(=O)N(C)c4ccc(Br)cc43)c(=O)oc12,train,5,0,1,303102
neg,NEG-C009653,COc1cccc2cc(C(=O)NC3CN(c4cnccn4)C3)oc12,train,8,0,1,165118
neg,NEG-C009654,COc1cccc2cc(C(=O)NCC(C)(O)CCSC)oc12,train,8,0,1,147456
neg,NEG-C009655,COc1cccc2cc(C(=O)NCC(C)(O)Cc3ccco3)oc12,train,5,0,1,215796
neg,NEG-C009656,COc1cccc2cc(C(=O)NCC3(N4CCOCC4)CCSCC3)oc12,train,5,0,1,296696
neg,NEG-C009657,COc1cccc2cc(C(=O)NCC3(O)CCOCC3)oc12,train,5,0,1,140962
neg,NEG-C009658,COc1cccc2cc(C(=O)NCCC(O)c3ccccc3)oc12,train,8,0,1,250911
neg,NEG-C009659,COc1cccc2cc(C(=O)O)oc12,train,8,0,1,8633
neg,NEG-C009660,COc1cccc2ccn(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c12,train,5,0,1,231228
neg,NEG-C009661,COc1cccc2ccn(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c12,train,5,0,1,542161
neg,NEG-C009662,COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12,train,8,0,1,531481
neg,NEG-C009663,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1,train,5,0,1,516911
neg,NEG-C009664,COc1ccccc1-c1cc(C(=O)N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)[nH]n1,train,5,0,1,318935
neg,NEG-C009665,COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccccc2F)n1,train,8,0,1,330232
neg,NEG-C009666,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,train,8,0,1,535704
neg,NEG-C009669,COc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccccc2-c2ccc(=O)n(C)n2)n1,train,5,0,1,363250
neg,NEG-C009671,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,train,8,0,1,540025
neg,NEG-C009673,COc1ccccc1-c1n[nH]c(=S)n1-c1ccc(Cl)cc1,train,5,0,1,83320
neg,NEG-C009674,COc1ccccc1-c1nc(C2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)no1,train,8,0,1,349648
neg,NEG-C009675,COc1ccccc1-c1nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs1,train,5,0,1,224877
neg,NEG-C009676,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,train,5,0,1,541669
neg,NEG-C009677,COc1ccccc1-c1nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs1,train,5,0,1,226075
neg,NEG-C009678,COc1ccccc1-c1ncc(C(=O)O)cn1,train,8,0,1,21961
neg,NEG-C009679,COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1,train,5,0,1,423106
neg,NEG-C009682,COc1ccccc1-c1noc(CCCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)n1,train,7,0,1,379013
neg,NEG-C009683,COc1ccccc1-c1noc(CCCC(=O)Nc2nnc(SC)s2)n1,train,4,0,1,132058
neg,NEG-C009686,COc1ccccc1-n1cc(C(=O)O)ccc1=O,train,5,0,1,506803
neg,NEG-C009688,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,train,8,0,1,461882
neg,NEG-C009689,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,train,16,0,2,505199
neg,NEG-C009693,COc1ccccc1C(=O)N1CCOCC1CC(=O)O,train,5,0,1,70518
neg,NEG-C009694,COc1ccccc1C(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,train,8,0,1,374216
neg,NEG-C009695,COc1ccccc1C(=O)NC1CCN(C(=O)c2cc(-c3ccc(C)cc3C)n[nH]2)CC1,train,6,0,1,378917
neg,NEG-C009696,COc1ccccc1C(=O)NCC(=O)N1CCn2c(nnc2C2CC2)C1,train,5,0,1,222295
neg,NEG-C009697,COc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,4,0,1,363689
neg,NEG-C009698,COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1,train,5,0,1,384765
neg,NEG-C009699,COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1,train,5,0,1,331595
neg,NEG-C009703,COc1ccccc1C(O)(C(=O)NNc1cccc(Br)n1)c1ccccc1OC,train,5,0,1,307726
neg,NEG-C009705,COc1ccccc1C1(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CCOCC1,train,5,0,1,370209
neg,NEG-C009706,COc1ccccc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2nc3ccccc3n21,train,8,0,1,374478
neg,NEG-C009707,COc1ccccc1C1C(C(C)=O)=C(O)C(=O)N1CCN(C)C,train,5,0,1,187172
neg,NEG-C009709,COc1ccccc1CC(=O)N1CCC(CC(=O)O)CC1,train,5,0,1,147296
neg,NEG-C009711,COc1ccccc1CC(C(=O)O)N(C)C(=O)c1ccccc1,train,5,0,1,215613
neg,NEG-C009713,COc1ccccc1CCC(=O)Nc1cc(-c2cccnc2)no1,train,8,0,1,207329
neg,NEG-C009714,COc1ccccc1CCC(=O)Nc1cnc(-c2cccc(O)c2)nc1,train,8,0,1,280185
neg,NEG-C009715,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,train,8,0,1,493848
neg,NEG-C009716,COc1ccccc1CCNC(=O)c1cn(C)c2c(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]c12,train,11,0,2,349692
neg,NEG-C009717,COc1ccccc1CCNC(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C,train,8,0,1,227964
neg,NEG-C009718,COc1ccccc1CN(C(=O)c1cncc(C(=O)O)c1)C1CC1,train,5,0,1,210690
neg,NEG-C009719,COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O,train,8,0,1,458415
neg,NEG-C009721,COc1ccccc1CN(CCO)C(=O)c1ccc2c(c1)NC(=O)C(C)N2C,train,5,0,1,320069
neg,NEG-C009722,COc1ccccc1CN1C(=O)N[C@@H](CCC(=O)NCCc2c[nH]c3ccc(F)cc23)C1=O,train,5,0,1,366384
neg,NEG-C009723,COc1ccccc1CNC(=O)C1CCCN(C(=O)c2ccc3[nH]ncc3c2)C1,train,8,0,1,338112
neg,NEG-C009724,COc1ccccc1CNC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C,train,8,0,1,351290
neg,NEG-C009725,COc1ccccc1CNC(=O)Cn1c(N)nc(C)cc1=O,train,5,0,1,100693
neg,NEG-C009726,COc1ccccc1CNC(=O)Cn1nc(C(=O)Nc2ccc(C)cc2)ccc1=O,train,5,0,1,489808
neg,NEG-C009729,COc1ccccc1CNC(=O)c1nnc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1,train,5,0,1,254290
neg,NEG-C009730,COc1ccccc1CNC(=S)NCCc1ccccc1,train,5,0,1,469115
neg,NEG-C009733,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1,train,8,0,1,334208
neg,NEG-C009734,COc1ccccc1N1CC(C(=O)N2CCC(=O)Nc3ccncc32)CC1=O,train,5,0,1,283416
neg,NEG-C009735,COc1ccccc1N1CC(C(=O)Nc2nccs2)CC1=O,train,5,0,1,90750
neg,NEG-C009736,COc1ccccc1N1CC(C(=O)O)CC1=O,train,8,0,1,449637
neg,NEG-C009737,COc1ccccc1N1CC(C(=O)O)CCC1=O,train,8,0,1,44549
neg,NEG-C009740,COc1ccccc1N1CCC(NC(=O)Nc2cccc(F)c2)C1,train,5,0,1,216650
neg,NEG-C009742,COc1ccccc1N1CCN(C(=O)c2c[nH]c3c(c(C)nn3-c3ccccc3)c2=O)CC1,train,7,0,1,376822
neg,NEG-C009743,COc1ccccc1N1CCN(CC(=O)Nc2cccnc2)C1=O,train,3,0,1,172519
neg,NEG-C009744,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,train,27,0,1,300437
neg,NEG-C009745,COc1ccccc1NC(=O)C1CCCN(S(C)(=O)=O)C1,train,8,0,1,75504
neg,NEG-C009746,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,train,5,0,1,466511
neg,NEG-C009747,COc1ccccc1NC(=O)Cc1noc([C@@H]2Cc3ccccc3N2C(C)=O)n1,train,5,0,1,309152
neg,NEG-C009748,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,train,4,0,1,466913
neg,NEG-C009752,COc1ccccc1NC(=O)NCCn1nc(-c2cnccn2)cc1C1CC1,train,5,0,1,288169
neg,NEG-C009753,COc1ccccc1NC(=O)Nc1cccc(-c2ccc(N3CCN(C)CC3)nn2)c1,train,5,0,1,356403
neg,NEG-C009754,COc1ccccc1NC(=S)NNC(=O)c1ccccc1,train,8,0,1,90564
neg,NEG-C009756,COc1ccccc1NCC(=O)N/N=C/c1sccc1C,train,5,0,1,96340
neg,NEG-C009757,COc1ccccc1NS(=O)(=O)CCOc1ccc(F)cc1,train,10,0,1,93204
neg,NEG-C009758,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,train,8,0,1,453690
neg,NEG-C009759,COc1ccccc1NS(=O)(=O)c1cc(C(=O)O)ccc1F,train,5,0,1,57990
neg,NEG-C009760,COc1ccccc1Nc1nc2nonc2nc1N/N=C/c1ccc(Br)cc1,train,5,0,1,199604
neg,NEG-C009761,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,train,5,0,1,493050
neg,NEG-C009762,COc1ccccc1OCC(=O)N/N=C/c1c[nH]c2ccccc12,train,8,0,1,207361
neg,NEG-C009763,COc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,5,0,1,375578
neg,NEG-C009766,COc1ccccc1OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1,train,8,0,1,311335
neg,NEG-C009767,COc1ccccc1OCC(=O)Nc1ccc2c(c1)CC(=O)N2C,train,5,0,1,210867
neg,NEG-C009768,COc1ccccc1OCC(=O)Nc1ccc2c(c1)Sc1ncccc1C(=O)N2C(C)C,train,5,0,1,364789
neg,NEG-C009769,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,train,9,0,1,367176
neg,NEG-C009770,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O,train,5,0,1,525647
neg,NEG-C009771,COc1ccccc1OCCSc1nc2ncnc(N)c2[nH]1,train,8,0,1,64486
neg,NEG-C009772,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,train,10,0,1,548639
neg,NEG-C009774,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC,train,5,0,1,491752
neg,NEG-C009775,COc1ccccc1Oc1ccc(N2CC(C(=O)O)CC2=O)cc1,train,16,0,1,208419
neg,NEG-C009776,COc1ccccc1Oc1ccc(S(=O)(=O)NC2(C(=O)O)CCCCC2)cc1,train,8,0,1,291468
neg,NEG-C009779,COc1ccccc1S(=O)(=O)N1CCC(OCC(=O)O)CC1,train,5,0,1,74918
neg,NEG-C009780,COc1ccccc1S(=O)(=O)NC(=O)[C@H]1CC1(C)C,train,5,0,1,47987
neg,NEG-C009781,COc1ccccc1S(=O)(=O)NCC1(C(=O)O)CCOCC1,train,8,0,1,74898
neg,NEG-C009786,COc1ccccc1[C@H](NC(=O)OC(C)(C)C)C(=O)O,train,5,0,1,510927
neg,NEG-C009787,COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4cc5ccccn5n4)cc3C)cnc2c1,train,4,0,1,362598
neg,NEG-C009789,COc1ccnc(C(=O)NC(CC2CC2)C(=O)O)c1,train,5,0,1,45577
neg,NEG-C009790,COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC,train,16,0,1,122934
neg,NEG-C009792,COc1ccnc(N2CCN(S(=O)(=O)c3cn[nH]c3C)CC2)c1,train,8,0,1,74242
neg,NEG-C009793,COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12,train,5,0,1,489790
neg,NEG-C009795,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,train,8,0,1,512877
neg,NEG-C009796,COc1cn(CC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c(C)cc1=O,train,5,0,1,336125
neg,NEG-C009797,COc1cn(CC(=O)NC2CCS(=O)(=O)C2)c(C)cc1=O,train,5,0,1,49115
neg,NEG-C009798,COc1cn(CC(=O)NCCc2nc3ccccc3[nH]2)c(C)cc1=O,train,8,0,1,219071
neg,NEG-C009799,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,train,5,0,1,517210
neg,NEG-C009800,COc1cn(CC(=O)Nc2ccc(F)cc2F)c(CO)cc1=O,train,8,0,1,87267
neg,NEG-C009801,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,train,8,0,1,487614
neg,NEG-C009802,COc1cn(CC(=O)Nc2cccc(-c3ncn[nH]3)c2)c(C)cc1=O,train,8,0,1,169093
neg,NEG-C009804,COc1cn(CC(=O)Nc2cccc(F)c2)c(CN2CCN(C(C)=O)CC2)cc1=O,train,8,0,1,319673
neg,NEG-C009805,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O,train,5,0,1,460126
neg,NEG-C009806,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2,train,5,0,1,459947
neg,NEG-C009807,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1,train,4,0,1,499539
neg,NEG-C009808,COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,train,5,0,1,365057
neg,NEG-C009809,COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O,train,37,0,1,377561
neg,NEG-C009810,COc1cnc(NC(=O)NCC2CC=CCC2)s1,train,5,0,1,506006
neg,NEG-C009812,COc1cnc2ccccc2c1C(=O)O,train,5,0,1,21010
neg,NEG-C009815,COc1cncc(S(=O)(=O)Nc2ccn(-c3ncccc3Cl)n2)c1,train,5,0,1,57508
neg,NEG-C009817,COc1coc(C(=O)NCCCc2nnc3ccccn23)cc1=O,train,5,0,1,128505
neg,NEG-C009818,COc1coc(C(=O)Nc2nnc(C3CCC3)s2)cc1=O,train,13,0,1,40564
neg,NEG-C009822,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,train,5,0,1,457728
neg,NEG-C009823,COc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,train,2,0,1,16766
neg,NEG-C009825,COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1,train,6,0,1,351798
neg,NEG-C009827,COc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCCc1c[nH]c2ccccc12,train,2,0,1,398602
neg,NEG-C009828,COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1,train,8,0,1,408272
neg,NEG-C009829,COc1ncc(-c2ccc3ncc(Cl)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,train,8,0,1,273661
neg,NEG-C009830,COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,train,5,0,1,494499
neg,NEG-C009831,COc1ncc(-c2ccc3nccc(C#CCN4CCN(S(C)(=O)=O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,train,6,0,1,401937
neg,NEG-C009833,COc1ncc(C(=O)NC2CCS(=O)(=O)C2)cc1Cl,train,8,0,1,14077
neg,NEG-C009834,COc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)cn1,train,8,0,1,57594
neg,NEG-C009835,COc1ncc(C(=O)NCc2cccc(Br)c2)cn1,train,8,0,1,37615
neg,NEG-C009836,COc1ncc(C(=O)NCc2ccccc2C(F)(F)F)cn1,train,16,0,1,57569
neg,NEG-C009837,COc1ncc(C(=O)O)c(C(F)(F)F)n1,train,5,0,1,432454
neg,NEG-C009838,COc1ncc(C)cc1NC(=O)N1CCC(O)(C(F)(F)F)CC1,train,5,0,1,71116
neg,NEG-C009839,COc1ncc(C)cc1S(=O)(=O)NC(=O)Cc1ccc(Br)cc1,train,5,0,1,89040
neg,NEG-C009840,COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2)c1F,train,8,0,1,198254
neg,NEG-C009841,COc1ncc(NC(=O)NC2CC(C)(C)OC2(C)C)cc1C(N)=O,train,8,0,1,152923
neg,NEG-C009842,COc1ncc(NC(=O)[C@H]2CC2(C)C)cc1C(N)=O,train,5,0,1,46958
neg,NEG-C009843,COc1ncc(NS(=O)(=O)Cc2cccc(Cl)c2)c(OC)n1,train,5,0,1,41250
neg,NEG-C009844,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,train,8,0,1,451465
neg,NEG-C009845,COc1ncc(NS(=O)(=O)c2c(C)cc(C)cc2C)cn1,train,8,0,1,69166
neg,NEG-C009847,COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1,train,10,0,1,347784
neg,NEG-C009849,COc1nccc(NC(=O)N2CCNC(=O)C2)n1,train,5,0,1,3409
neg,NEG-C009850,COc1nccc(NC(=O)NC2CCOC(C)(C)C2)n1,train,5,0,1,51576
neg,NEG-C009851,COc1ncccc1C(=O)N1CCC(C(=O)O)C1,train,5,0,1,26745
neg,NEG-C009852,COc1ncccc1CN(C)C(=O)CCc1nc2ccccc2[nH]1,train,5,0,1,218599
neg,NEG-C009853,COc1ncccc1CN(C)C(=O)c1cc(-c2cccs2)[nH]n1,train,5,0,1,128038
neg,NEG-C009854,COc1ncccc1CNC(=O)Nc1cnc2c(c1)c(C)nn2C,train,7,0,1,136066
neg,NEG-C009855,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,train,8,0,1,516921
neg,NEG-C009856,COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1,train,8,0,1,202497
neg,NEG-C009857,COc1nccnc1NS(=O)(=O)c1cccc(Cl)c1Cl,train,5,0,1,20437
neg,NEG-C009860,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,train,8,0,1,505743
neg,NEG-C009867,CP(C)(=O)c1ccc(C(=O)O)s1,train,4,0,1,434686
neg,NEG-C009872,CS(=O)(=O)C1CCCN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1,train,7,0,1,103406
neg,NEG-C009874,CS(=O)(=O)C1CCCN(C(=O)c2cnn(-c3ccccc3)c2)CC1,train,5,0,1,183612
neg,NEG-C009875,CS(=O)(=O)C1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1,train,8,0,1,69350
neg,NEG-C009876,CS(=O)(=O)C1CCN(C(=O)Cn2cc(-c3ccccc3)nn2)C1,train,5,0,1,100817
neg,NEG-C009877,CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NO[C@@](c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12,train,4,0,1,546726
neg,NEG-C009878,CS(=O)(=O)CC(=O)NCc1ccc(-n2cnc3ccccc32)cc1,train,8,0,1,167825
neg,NEG-C009880,CS(=O)(=O)CCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1,train,8,0,1,167804
neg,NEG-C009881,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,train,8,0,1,507529
neg,NEG-C009884,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1,train,5,0,1,520422
neg,NEG-C009885,CS(=O)(=O)Cc1c(C(=O)O)sc2ccccc12,train,8,0,1,10993
neg,NEG-C009886,CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,train,8,0,1,165253
neg,NEG-C009887,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1,train,5,0,1,529914
neg,NEG-C009888,CS(=O)(=O)N(CC(=O)Nc1cc(C(F)(F)F)ccc1Cl)C1CCCCC1,train,8,0,1,141170
neg,NEG-C009890,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc2ccccc12,train,5,0,1,366546
neg,NEG-C009892,CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2Cl)cc1)c1ccccc1,train,1,0,1,332324
neg,NEG-C009894,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,train,4,0,1,490528
neg,NEG-C009895,CS(=O)(=O)N1C2CCC1CC(NC(=O)Cn1ccc3ccccc31)C2,train,5,0,1,228594
neg,NEG-C009896,CS(=O)(=O)N1CC(C(=O)O)C1,train,8,0,1,427974
neg,NEG-C009897,CS(=O)(=O)N1CC(CC(=O)O)c2ccccc21,train,5,0,1,15175
neg,NEG-C009898,CS(=O)(=O)N1CCC(C(=O)NC2(c3ccccc3)CC2)CC1,train,5,0,1,148389
neg,NEG-C009900,CS(=O)(=O)N1CCC(C(=O)O)CC1,train,8,0,1,558140
neg,NEG-C009901,CS(=O)(=O)N1CCC(CC(=O)O)CC1,train,8,0,1,436286
neg,NEG-C009902,CS(=O)(=O)N1CCC(CNc2nc3ccccc3o2)CC1,train,13,0,1,73728
neg,NEG-C009903,CS(=O)(=O)N1CCC(CNc2ncnc3[nH]ncc23)CC1,train,8,0,1,31800
neg,NEG-C009904,CS(=O)(=O)N1CCC(CNc2ncnc3ccccc23)C1,train,5,0,1,72085
neg,NEG-C009907,CS(=O)(=O)N1CCC(c2ncc(C(=O)O)s2)CC1,train,5,0,1,4526
neg,NEG-C009909,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,train,5,0,1,459093
neg,NEG-C009911,CS(=O)(=O)N1CCCC(c2nnc3sc(CSc4ccc(Cl)cc4)nn23)C1,train,8,0,1,133582
neg,NEG-C009912,CS(=O)(=O)N1CCCC1C(=O)Nc1nc2cc3c(cc2s1)OCO3,train,5,0,1,64439
neg,NEG-C009913,CS(=O)(=O)N1CCCC1C(=O)O,train,5,0,1,428729
neg,NEG-C009916,CS(=O)(=O)N1CCCN(S(=O)(=O)c2cc(Cl)cc(C(=O)O)c2)CC1,train,8,0,1,46584
neg,NEG-C009917,CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc21,train,8,0,1,352333
neg,NEG-C009918,CS(=O)(=O)N1CCCc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc21,train,5,0,1,208636
neg,NEG-C009920,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1,train,5,0,1,539966
neg,NEG-C009921,CS(=O)(=O)N1CCN(C(=O)c2cccc3cc[nH]c23)CC1,train,8,0,1,69040
neg,NEG-C009922,CS(=O)(=O)N1CCN(CCOc2cccc(C(=O)O)c2)CC1,train,5,0,1,75596
neg,NEG-C009924,CS(=O)(=O)N1CCc2cc(C(=O)N3CCCC(C(=O)O)C3)ccc21,train,8,0,1,143115
neg,NEG-C009925,CS(=O)(=O)N1CCc2ccccc2C1CC(=O)O,train,8,0,1,28483
neg,NEG-C009927,CS(=O)(=O)NC(=O)CCNC(=O)CCc1nc(-c2ccsc2)no1,train,8,0,1,46177
neg,NEG-C009928,CS(=O)(=O)NC(=O)CSc1ccncc1-c1cccnc1,train,6,0,2,40466
neg,NEG-C009930,CS(=O)(=O)NC1CC(Nc2ncnc3[nH]ccc23)C1,train,8,0,1,16615
neg,NEG-C009932,CS(=O)(=O)NCC1CCCCN1C(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12,train,5,0,1,296312
neg,NEG-C009933,CS(=O)(=O)NCC1CCCCN1C(=O)N1CCc2ccccc21,train,5,0,1,150822
neg,NEG-C009934,CS(=O)(=O)NCC1CCCCN1C(=O)NCC1(N2CCSCC2)CCCC1,train,5,0,1,238361
neg,NEG-C009935,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,train,8,0,1,464324
neg,NEG-C009936,CS(=O)(=O)NCCn1cc(C(O)c2ccccc2)nn1,train,8,0,1,29766
neg,NEG-C009937,CS(=O)(=O)NCCn1nc(-c2cnccn2)cc1C1CC1,train,10,0,2,47457
neg,NEG-C009938,CS(=O)(=O)NCc1cn(-c2cccc(C(F)(F)F)c2)nn1,train,5,0,1,11423
neg,NEG-C009939,CS(=O)(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,train,5,0,1,145687
neg,NEG-C009940,CS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1Cl,train,8,0,1,273907
neg,NEG-C009943,CS(=O)(=O)Nc1ccc(-c2coc3cc(OCc4cccc(C(=O)O)c4)ccc3c2=O)cc1,train,8,0,1,362120
neg,NEG-C009944,CS(=O)(=O)Nc1ccc(-c2csc(Cc3ccc(F)cc3)n2)cc1,train,5,0,1,161869
neg,NEG-C009948,CS(=O)(=O)Nc1ccc(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,5,0,1,285101
neg,NEG-C009951,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1,train,8,0,1,49099
neg,NEG-C009952,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,train,16,0,1,38725
neg,NEG-C009953,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,train,8,0,1,516399
neg,NEG-C009955,CS(=O)(=O)Nc1cccc2c1CCN(C(=O)NCC1CCC1)C2,train,8,0,1,150827
neg,NEG-C009957,CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F,train,16,0,2,448682
neg,NEG-C009958,CS(=O)(=O)OC[C@H](O)[C@@H](O)COS(C)(=O)=O,train,3,0,1,429342
neg,NEG-C009959,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1,train,5,0,1,521511
neg,NEG-C009960,CS(=O)(=O)c1cc(C(=O)NC2CC2)ccc1Cl,train,8,0,1,12657
neg,NEG-C009964,CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1,train,8,0,1,275390
neg,NEG-C009965,CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3,train,13,0,2,306266
neg,NEG-C009966,CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3,train,16,0,1,306235
neg,NEG-C009967,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1,train,8,0,1,458527
neg,NEG-C009968,CS(=O)(=O)c1cc(NC(=O)c2ccc(Cn3cccn3)cc2)cc(C(=O)O)c1,train,8,0,1,243795
neg,NEG-C009971,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1,train,5,0,1,509276
neg,NEG-C009973,CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)C(=O)NS2(=O)=O)cc1,train,7,0,1,117477
neg,NEG-C009976,CS(=O)(=O)c1ccc(NC(=O)N2CCCC(CC(=O)O)C2)cc1,train,5,0,1,106193
neg,NEG-C009977,CS(=O)(=O)c1ccc(NC(=O)NC2CCOCC2)cn1,train,8,0,1,30520
neg,NEG-C009979,CS(=O)(=O)c1ccc(NCC2(O)CCCC2)nc1,train,5,0,1,31325
neg,NEG-C009980,CS(=O)(=O)c1ccc(NCc2ccc(C(N)=O)cc2)cc1,train,5,0,1,93381
neg,NEG-C009981,CS(=O)(=O)c1ccc(Nc2nc(-c3ccoc3)cs2)cc1,train,8,0,1,58099
neg,NEG-C009982,CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(=O)CC2,train,8,0,1,465553
neg,NEG-C009983,CS(=O)(=O)c1ccc(S(=O)(=O)NC2(CO)CCC2)cc1,train,8,0,1,31047
neg,NEG-C009984,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,train,5,0,1,530850
neg,NEG-C009985,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1,train,13,0,1,26174
neg,NEG-C009986,CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1,train,16,0,1,27352
neg,NEG-C009987,CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(Cn4cc(Cl)cn4)c3)sc2c1,train,6,0,1,239966
neg,NEG-C009988,CS(=O)(=O)c1ccc2nc(NC(=O)c3sc4ccccc4c3Cl)sc2c1,train,4,0,1,465466
neg,NEG-C009989,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1,train,8,0,1,544843
neg,NEG-C009990,CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1,train,16,0,1,401639
neg,NEG-C009991,CS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C3CCCCC3)cc2)c1,train,8,0,1,402714
neg,NEG-C009992,CS(=O)(=O)c1cccc(NC(=O)N2CCC(c3cccc4ccccc34)CC2)c1,train,8,0,1,353442
neg,NEG-C009993,CS(=O)(=O)c1cccc2sc(NCCN3CCOCC3)nc12,train,6,0,1,73784
neg,NEG-C009995,CS(=O)(=O)c1cnn(CC(=O)NCC2CCCO2)c1,train,5,0,1,17967
neg,NEG-C009997,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,train,5,0,1,559997
neg,NEG-C010000,CS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc4c(c3)CCC4)cc2s1,train,4,0,1,164845
neg,NEG-C010002,CS(=O)(=O)c1ncc(Cl)c(C(=O)O)n1,train,5,0,1,500975
neg,NEG-C010003,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,450794
neg,NEG-C010004,CSC(=O)OCC1=C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,train,8,0,1,232583
neg,NEG-C010006,CSC1CC2CCC(C1)N2C(=O)Nc1ccc2c(c1)OCO2,train,4,0,1,142592
neg,NEG-C010007,CSCC(C)(C)C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1,train,8,0,1,92574
neg,NEG-C010008,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1,train,8,0,1,508436
neg,NEG-C010010,CSCC(C)C(=O)Nc1ccc(C(=O)O)cc1,train,8,0,1,28396
neg,NEG-C010011,CSCC(C)NC(=O)N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1,train,5,0,1,105382
neg,NEG-C010012,CSCC1CCC(C(=O)O)(n2cc(C)cn2)CC1,train,5,0,1,50980
neg,NEG-C010013,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O,train,8,0,1,448098
neg,NEG-C010014,CSCCC(C(=O)NCc1nnc2ccccn12)n1cccc1,train,8,0,1,140387
neg,NEG-C010015,CSCCC(C(=O)Nc1ccc(F)c(Cl)c1)n1cccc1,train,8,0,1,91952
neg,NEG-C010017,CSCCC(C(=O)Nc1n[nH]c(C2CCC2)n1)n1cccc1,train,8,0,1,109226
neg,NEG-C010018,CSCCC(C(=O)Nc1nnc(C2CCCO2)s1)n1cccc1,train,5,0,1,106552
neg,NEG-C010020,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,train,5,0,1,463977
neg,NEG-C010021,CSCCC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)O,train,5,0,1,102008
neg,NEG-C010022,CSCCC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O,train,5,0,1,103507
neg,NEG-C010023,CSCCC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,train,5,0,1,285501
neg,NEG-C010024,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,train,5,0,1,526624
neg,NEG-C010025,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,train,8,0,1,540004
neg,NEG-C010026,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,train,5,0,1,479328
neg,NEG-C010027,CSCCC(NC(=O)c1ccc(C)cc1)C(=O)O,train,5,0,1,47737
neg,NEG-C010029,CSCCC(NC(C)=O)C(=O)O,train,5,0,1,431883
neg,NEG-C010030,CSCCC(NCc1ccc(-c2ccccc2)o1)C(=O)O,train,8,0,1,140749
neg,NEG-C010035,CSCCC(O)C(=O)O,train,5,0,1,426809
neg,NEG-C010036,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,train,5,0,1,463065
neg,NEG-C010037,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C,train,5,0,1,524863
neg,NEG-C010038,CSCCNc1cnn(-c2nc3ccccc3[nH]2)c(=O)c1Cl,train,8,0,1,60545
neg,NEG-C010041,CSCC[C@@H](NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O,train,5,0,1,333245
neg,NEG-C010042,CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(C)cc4)coc3cc2oc1=O)C(=O)O,train,5,0,1,384792
neg,NEG-C010043,CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O,train,5,0,1,384787
neg,NEG-C010044,CSCC[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O,train,5,0,1,286687
neg,NEG-C010046,CSCC[C@H](NC(=O)CCn1cc(C(C)=O)c2ccccc21)C(=O)O,train,5,0,1,224859
neg,NEG-C010049,CSCC[C@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)O,train,8,0,1,142544
neg,NEG-C010050,CSCC[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,train,5,0,1,234366
neg,NEG-C010051,CSCC[C@H](NC(=O)Cc1csc(-c2ccc(C(C)C)cc2)n1)C(=O)O,train,5,0,1,264300
neg,NEG-C010052,CSCC[C@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,train,5,0,1,313195
neg,NEG-C010053,CSCC[C@H](NC(=O)Cn1cc(C(C)=O)c2ccccc21)C(=O)O,train,5,0,1,180437
neg,NEG-C010055,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,8,0,1,545393
neg,NEG-C010056,CSCC[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O,train,5,0,1,108831
neg,NEG-C010057,CSCC[C@H](NC(=O)N1CC(C)CC(C)C1)C(=O)O,train,5,0,1,53595
neg,NEG-C010059,CSCC[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)O,train,8,0,1,190562
neg,NEG-C010060,CSCC[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,145767
neg,NEG-C010061,CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,382730
neg,NEG-C010063,CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,train,12,0,1,417468
neg,NEG-C010066,CSCC[C@H](NC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)O,train,5,0,1,280366
neg,NEG-C010067,CSCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,train,5,0,1,66612
neg,NEG-C010068,CSCC[C@H](NC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1)c1nnc2ccccn12,train,5,0,1,355354
neg,NEG-C010070,CSCC[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,train,5,0,1,99230
neg,NEG-C010072,CSCC[C@H](NC(C)=O)C(=O)O,train,5,0,1,431888
neg,NEG-C010073,CSCC[C@H](NC=O)C(=O)O,train,8,0,1,428721
neg,NEG-C010074,CSCC[C@H](NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)O,train,5,0,1,49151
neg,NEG-C010075,CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O,train,5,0,1,18751
neg,NEG-C010076,CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O,train,5,0,1,50647
neg,NEG-C010077,CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1,train,4,0,1,417167
neg,NEG-C010078,CSc1cc(-c2ccc(Cl)cc2Cl)[nH]c(=O)c1C#N,train,8,0,1,54168
neg,NEG-C010081,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,train,10,0,1,449385
neg,NEG-C010082,CSc1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)cc1,train,5,0,1,74791
neg,NEG-C010083,CSc1ccc(C(O)CNC(=O)Cc2cccc(C)c2)cc1,train,9,0,1,222605
neg,NEG-C010084,CSc1ccc(C(O)CNC(=O)Nc2ccccc2C)cc1,train,5,0,1,524482
neg,NEG-C010086,CSc1ccc(C(O)CNc2ncnc3ncccc23)cc1,train,8,0,1,128683
neg,NEG-C010091,CSc1cccc(C(=O)Nc2ccc3scnc3c2)c1,train,8,0,1,84248
neg,NEG-C010092,CSc1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1,train,8,0,1,119453
neg,NEG-C010093,CSc1cccc(NC(=O)C2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)c1,train,8,0,1,336632
neg,NEG-C010094,CSc1cccc(NC(=O)CN2CCc3ccc(O)cc3CC2)c1,train,4,0,1,534710
neg,NEG-C010095,CSc1cccc(NC(=O)N2CCCC(C)(C(=O)NCc3ccc(C)cc3)C2)c1,train,2,0,1,358689
neg,NEG-C010096,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,train,8,0,1,532989
neg,NEG-C010097,CSc1ccccc1-c1nnc(NC(=O)Cc2ccccc2)o1,train,8,0,1,162200
neg,NEG-C010099,CSc1ccccc1C(=O)Nc1nn(C)c2c1C(c1ccco1)CC(=O)N2,train,5,0,1,478611
neg,NEG-C010100,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2,train,5,0,1,530226
neg,NEG-C010101,CSc1cnc(Nc2nc(-c3ccc(Br)cc3)cs2)nc1,train,4,0,1,55987
neg,NEG-C010104,CSc1nc(-c2ccc(Cl)cc2Cl)[nH]c(=O)c1C#N,train,13,0,2,34396
neg,NEG-C010105,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,train,13,0,2,449067
neg,NEG-C010106,CSc1nc(=O)c(-c2ccccc2)n[nH]1,train,8,0,1,9556
neg,NEG-C010107,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,train,8,0,1,446672
neg,NEG-C010108,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,train,5,0,1,451491
neg,NEG-C010109,CSc1nc(=O)c(Cc2ccccc2)n[nH]1,train,8,0,1,11876
neg,NEG-C010110,CSc1nc(=O)c2c([nH]1)-c1ccccc1CC21CCCC1,train,6,0,1,171853
neg,NEG-C010111,CSc1nc(=O)c2c([nH]1)NC(=O)CC2c1ccc(C)cc1,train,8,0,1,90519
neg,NEG-C010112,CSc1nc(N(C)CC(=O)O)c2c3c(sc2n1)CCCC3,train,5,0,1,68907
neg,NEG-C010117,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,train,8,0,1,472049
neg,NEG-C010118,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,train,8,0,1,449369
neg,NEG-C010119,CSc1nc(Oc2cc(C)cc(C(C)C)c2)cc(-n2[nH]c(=O)c3ccccc3c2=O)n1,train,5,0,1,351248
neg,NEG-C010121,CSc1nc2ccc(Br)cc2[nH]1,train,16,0,1,437776
neg,NEG-C010122,CSc1nc2ccc(NC(=O)c3ccccc3C)cc2s1,train,8,0,1,121334
neg,NEG-C010123,CSc1nc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2s1,train,8,0,1,34876
neg,NEG-C010125,CSc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2s1,train,5,0,1,247296
neg,NEG-C010126,CSc1nc2nnc([N+](=O)[O-])c(=O)n2[nH]1,train,8,0,1,427425
neg,NEG-C010128,CSc1nc2sc3c(c2c(=S)[nH]1)CCCC3,train,5,0,1,13583
neg,NEG-C010129,CSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1,train,4,0,1,54741
neg,NEG-C010130,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,train,8,0,1,451697
neg,NEG-C010131,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,train,5,0,1,491982
neg,NEG-C010132,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)n1,train,8,0,1,304747
neg,NEG-C010133,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(F)cc2)n1,train,8,0,1,304814
neg,NEG-C010134,CSc1nccc(N2CCCC(NS(=O)(=O)C3CC3)C2)n1,train,5,0,1,51533
neg,NEG-C010137,CSc1ncccc1C(=O)NCC(O)(c1ccoc1)c1cccs1,train,5,0,1,164784
neg,NEG-C010138,CSc1ncccc1C(=O)NCC1CCN(c2ccnc(C)c2)CC1,train,8,0,1,265850
neg,NEG-C010139,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1,train,8,0,1,489098
neg,NEG-C010140,CSc1nn(Cc2ccccc2)c(N)c1-c1nc(-c2cccc(C)c2)no1,train,8,0,1,280716
neg,NEG-C010144,CSc1nnc(NC(=O)CSc2nccn2C)s1,train,8,0,1,440265
neg,NEG-C010147,CSc1nnnn1-c1ccc(C(=O)Nc2nc(-c3ccccc3)cs2)cc1,train,8,0,1,201021
neg,NEG-C010148,CSc1nsc(SCC(=O)Nc2cc(C)on2)n1,train,5,0,1,439679
neg,NEG-C010149,CSc1nsc(SCC(=O)Nc2ccc(Br)cc2F)n1,train,5,0,1,20354
neg,NEG-C010150,CSc1nsc(SCC(=O)Nc2ccc(F)c(Cl)c2)n1,train,8,0,1,20478
neg,NEG-C010152,CSc1nsc(SCCC(=O)Nc2ccccc2)n1,train,5,0,1,25617
neg,NEG-C010153,C[C@@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)n1nnc2ccccc2c1=O,train,5,0,1,144449
neg,NEG-C010154,C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)n1nnc2ccccc2c1=O,train,8,0,1,307514
neg,NEG-C010156,C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(O)c2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C,train,5,0,1,409478
neg,NEG-C010157,C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1,train,5,0,1,365122
neg,NEG-C010158,C[C@@H](C(=O)O)N(C)S(=O)(=O)Cc1cccc2cccnc12,train,5,0,1,66704
neg,NEG-C010159,C[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCC2,train,8,0,1,47941
neg,NEG-C010160,C[C@@H](C(=O)O)N1Cc2ccccc2C1=O,train,5,0,1,11957
neg,NEG-C010164,C[C@@H](CC[C@@H]1[C@@]2(C)CCCC(C)(C)C2CC[C@@]1(C)O)CC(=O)O,train,5,0,1,302307
neg,NEG-C010165,C[C@@H](CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cccnc2)n1,train,5,0,1,276399
neg,NEG-C010166,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1,train,8,0,1,454967
neg,NEG-C010168,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,train,8,0,1,512028
neg,NEG-C010169,C[C@@H](Cn1cc(C2CC2)nn1)NC(=O)C1(C)CCCOC1,train,4,0,1,113730
neg,NEG-C010170,C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,train,8,0,1,442593
neg,NEG-C010171,C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1,train,1,0,1,76652
neg,NEG-C010172,C[C@@H](N=C(NC#N)Nc1ccc(C#N)cc1)C(C)(C)C,train,8,0,1,103588
neg,NEG-C010173,C[C@@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1,train,5,0,1,391262
neg,NEG-C010174,C[C@@H](NC(=O)CNC(=O)c1cccc(F)c1)c1ccccc1,train,8,0,1,166736
neg,NEG-C010176,C[C@@H](NC(=O)OC(C)(C)C)C1CCC(C(=O)O)CC1,train,5,0,1,511779
neg,NEG-C010177,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,train,16,0,2,548766
neg,NEG-C010178,C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO,train,10,0,1,389219
neg,NEG-C010179,C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,train,8,0,1,406155
neg,NEG-C010180,C[C@@H](NC(=O)c1cc2cc(F)ccc2o1)C(=O)O,train,8,0,1,21899
neg,NEG-C010181,C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,train,5,0,1,354581
neg,NEG-C010182,C[C@@H](NC(=O)c1ccc2sccc2c1)C(=O)O,train,8,0,1,23259
neg,NEG-C010183,C[C@@H](NC(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1,train,1,0,1,390718
neg,NEG-C010184,C[C@@H](NC(=O)c1ccn2cc(C(F)(F)F)nc2c1)C(=O)O,train,5,0,1,448941
neg,NEG-C010185,C[C@@H](NC(=O)c1cnn(C)c1-n1cccc1)C(=O)O,train,8,0,1,27000
neg,NEG-C010186,C[C@@H](NC(=O)c1csc2c1CCCC2)C(=O)O,train,8,0,1,28404
neg,NEG-C010187,C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1,train,5,0,1,521501
neg,NEG-C010188,C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1,train,11,0,1,185398
neg,NEG-C010189,C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1,train,5,0,1,325315
neg,NEG-C010191,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1,train,4,0,1,537715
neg,NEG-C010192,C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1,train,5,0,1,544399
neg,NEG-C010193,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1,train,8,0,1,506358
neg,NEG-C010194,C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F,train,5,0,1,220469
neg,NEG-C010195,C[C@@H](O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,train,5,0,1,251044
neg,NEG-C010196,C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O,train,1,0,1,500730
neg,NEG-C010197,C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@@]1(Cc1ccccc1)C(=O)N[C@H](C(N)=O)[C@@H](C)O,train,5,0,1,382518
neg,NEG-C010199,C[C@@H](O)[C@H](N)c1nnc([C@H](CCC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1,train,5,0,1,53231
neg,NEG-C010200,C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO,train,5,0,1,368151
neg,NEG-C010201,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12,train,5,0,1,113959
neg,NEG-C010202,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12,train,5,0,1,450393
neg,NEG-C010203,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12,train,10,0,1,345789
neg,NEG-C010204,C[C@@H](O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,train,5,0,1,25185
neg,NEG-C010206,C[C@@H](OC(=O)/C=C/c1ccc(O)cc1)C1=C[C@]2(C=C[C@@H]3C(C(=O)O)=CO[C@@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]32)OC1=O,train,5,0,1,415082
neg,NEG-C010207,C[C@@H](O[C@H]1OCCN(Cc2nc(=O)[nH][nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,16,0,1,491672
neg,NEG-C010208,C[C@@H](Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO,train,6,0,1,223645
neg,NEG-C010210,C[C@@H](Oc1ccc(Oc2ccc(C#N)cc2F)cc1)C(=O)O,train,5,0,1,117467
neg,NEG-C010211,C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl,train,5,0,1,485924
neg,NEG-C010212,C[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)C(=O)O,train,5,0,1,198272
neg,NEG-C010216,C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOP(=O)(O)O)c1ccc(F)cc1F,train,16,0,1,348960
neg,NEG-C010217,C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F,train,8,0,1,328568
neg,NEG-C010219,C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@]21O,train,4,0,1,294203
neg,NEG-C010222,C[C@@H]1C(=O)O[C@H]2[C@H](O)C34[C@H]5C[C@@H](C(C)(C)C)C36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O,train,8,0,1,293794
neg,NEG-C010223,C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@@H]5OC(=O)[C@@]3(O[C@@H]3OC(=O)[C@@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O,train,5,0,1,293904
neg,NEG-C010224,C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@]36[C@@H](OC(=O)[C@@H]6O)O[C@@]4(C(=O)O5)[C@@]12O,train,8,0,1,293778
neg,NEG-C010226,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2cccc(O)c2[C@@H]1O,train,5,0,1,534151
neg,NEG-C010227,C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,train,8,0,1,453533
neg,NEG-C010228,C[C@@H]1CC=CC[C@H]1C(=O)NS(=O)(=O)c1ccnn1C,train,8,0,1,506039
neg,NEG-C010229,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCO)C3=O,train,4,0,1,382244
neg,NEG-C010231,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O,train,5,0,1,359873
neg,NEG-C010234,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1nc(Cl)nc2[nH]ccc12,train,16,0,2,137131
neg,NEG-C010235,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,train,30,0,1,279403
neg,NEG-C010236,C[C@@H]1CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,train,8,0,1,153359
neg,NEG-C010237,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]1(O)[C@@H]2C,train,1,0,1,422270
neg,NEG-C010239,C[C@@H]1CC[C@H](C(=O)O)CN1C(=O)OCc1ccccc1,train,5,0,1,104861
neg,NEG-C010240,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,train,8,0,1,487310
neg,NEG-C010241,C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O,train,5,0,1,359889
neg,NEG-C010242,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2[C@H]1C,train,7,0,1,556129
neg,NEG-C010243,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5C(O)C[C@]43C)[C@@H]2[C@]1(C)O,train,5,0,1,407571
neg,NEG-C010244,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)C2[C@]1(C)O,train,6,0,1,407379
neg,NEG-C010245,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C,train,3,0,1,407552
neg,NEG-C010247,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@]5(C)C(CC[C@]43C)C(C)(C)[C@@H](O)[C@H](O)[C@@H]5O)C2[C@]1(C)O,train,2,0,1,554053
neg,NEG-C010248,C[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)[C@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2[C@]1(C)O,train,6,0,1,499756
neg,NEG-C010249,C[C@@H]1CN(C(=O)N2CCC(n3ccc(C(=O)O)n3)CC2)C[C@H](C)O1,train,5,0,1,152918
neg,NEG-C010250,C[C@@H]1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1,train,5,0,1,400765
neg,NEG-C010251,C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O,train,13,0,1,316780
neg,NEG-C010253,C[C@@H]1CN(Cc2cn[nH]c2-c2ccc(C#N)cc2)CCN1c1ccc(C(F)(F)F)cn1,train,5,0,1,332579
neg,NEG-C010258,C[C@@H]1COCCN1C1=CC(=O)N2CC[C@@H](C(F)(F)F)N=C2N1,train,4,0,1,46717
neg,NEG-C010259,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C,train,8,0,1,514316
neg,NEG-C010261,C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc3c(NO)c4ccc(S(=O)(=O)N5C[C@H](C)C[C@H](C)C5)cc4c(N=O)c3c2)C1,train,6,0,1,400225
neg,NEG-C010264,C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,train,8,0,1,277305
neg,NEG-C010265,C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F,train,8,0,1,376517
neg,NEG-C010267,C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O,train,5,0,1,5838
neg,NEG-C010268,C[C@@H]1NC(=O)O[C@@H]1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,13,0,1,35212
neg,NEG-C010271,C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)nc(N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,train,5,0,1,465038
neg,NEG-C010272,C[C@@H]1OC1P(=O)(O)O,train,8,0,1,499507
neg,NEG-C010273,C[C@@H]1OC[C@H](C(F)(F)F)[C@H]1C(=O)O,train,8,0,1,434189
neg,NEG-C010274,C[C@@H]1O[C@@H](O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,428834
neg,NEG-C010275,C[C@@H]1O[C@@H](OC2C(CO)OC(OCC3OC(OC(=O)[C@]45CCC(C)(C)CC4C4=CCC6[C@@]7(C)CC[C@@H](O)[C@](C)(C(=O)O)C7CC[C@@]6(C)[C@]4(C)CC5)C(O)C(O)C3O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,train,1,0,1,423801
neg,NEG-C010276,C[C@@H]1O[C@@H](OC2C(O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)CC(O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,556660
neg,NEG-C010277,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,393558
neg,NEG-C010278,C[C@@H]1O[C@@H](OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,554712
neg,NEG-C010279,C[C@@H]1O[C@@H](OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,393566
neg,NEG-C010283,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,train,12,0,1,403570
neg,NEG-C010287,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,37,0,1,393823
neg,NEG-C010288,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,393899
neg,NEG-C010291,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,554721
neg,NEG-C010292,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,418980
neg,NEG-C010293,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)[C@@H](O)C2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,4,0,1,554716
neg,NEG-C010294,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,393405
neg,NEG-C010295,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,393722
neg,NEG-C010300,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,420587
neg,NEG-C010305,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,394749
neg,NEG-C010308,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](c3c(O)cc4c(c3O)C(=O)C[C@@H](c3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,394758
neg,NEG-C010309,C[C@@H]1O[C@@H](OCc2cc(O)c3c(c2)[C@H]([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cccc(O)c2C3=O)[C@H](O)[C@H](O)[C@H]1O,train,3,0,1,394718
neg,NEG-C010310,C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,314428
neg,NEG-C010313,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4OC(=O)/C=C/c4ccc(O)cc4)O[C@H](CO)[C@H]3OC(=O)/C=C/c3ccc(O)cc3)O[C@H]2C)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,420695
neg,NEG-C010314,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3OC(=O)/C=C/c3ccc(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H]1O,train,6,0,1,423216
neg,NEG-C010315,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,552280
neg,NEG-C010316,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,301311
neg,NEG-C010318,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,train,6,0,1,414333
neg,NEG-C010319,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,train,5,0,1,555316
neg,NEG-C010321,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,414325
neg,NEG-C010323,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,train,5,0,1,419032
neg,NEG-C010324,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,555321
neg,NEG-C010325,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,555350
neg,NEG-C010326,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C8[C@H](O)C[C@@]7(C)[C@]5(C)CC6)OC[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,426539
neg,NEG-C010328,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)C)O[C@H](C(=O)O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,3,0,1,423662
neg,NEG-C010329,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@H](C(=O)O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,423725
neg,NEG-C010330,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,425679
neg,NEG-C010332,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,393467
neg,NEG-C010333,C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,train,10,0,1,314453
neg,NEG-C010334,C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,314336
neg,NEG-C010335,C[C@@H]1O[C@@H](O[C@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,314579
neg,NEG-C010336,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,train,6,0,1,425485
neg,NEG-C010340,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,train,8,0,1,418832
neg,NEG-C010341,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H]1O,train,6,0,1,406797
neg,NEG-C010342,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O)[C@H]1O,train,8,0,1,406773
neg,NEG-C010345,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)CC4)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,423647
neg,NEG-C010346,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)C45CCC6(C)C(=CCC7C8(C)CC(O)C(O)C(C)(C(=O)O)C8CCC76C)C4CC(C)(C)CC5O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,557051
neg,NEG-C010347,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CCC6[C@@]7(C)C[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(C(=O)O)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,3,0,1,428090
neg,NEG-C010348,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)C3(C)C)O[C@@H]2C(=O)O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,425898
neg,NEG-C010350,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C34CCC5(C)C(=CCC6C7(C)CC(O)C(O[C@@H]8O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C(=O)O)C7CCC65C)C3CC(C)(C)CC4O)O[C@H](C)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,3,0,1,426755
neg,NEG-C010351,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)[C@@](C)(C=O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](C)[C@H](O[C@@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,4,0,1,431135
neg,NEG-C010352,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@@H](CO)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,train,6,0,1,426408
neg,NEG-C010353,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]7O)[C@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,425480
neg,NEG-C010354,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,train,5,0,1,500385
neg,NEG-C010355,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6[C@H](O)C[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,train,5,0,1,426437
neg,NEG-C010357,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,train,8,0,1,426421
neg,NEG-C010358,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(CO)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,train,3,0,1,426616
neg,NEG-C010359,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(C#N)c3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,298417
neg,NEG-C010360,C[C@@H]1O[C@@H](O[C@H]2[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,555358
neg,NEG-C010361,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,4,0,1,500032
neg,NEG-C010362,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,6,0,1,423405
neg,NEG-C010363,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC=C4[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H]1O,train,6,0,1,556939
neg,NEG-C010364,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC(=O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,423641
neg,NEG-C010365,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,423635
neg,NEG-C010368,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)[C@@H](CC[C@]6(C)[C@@H]5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,2,0,1,424039
neg,NEG-C010369,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C=O)C(CC[C@]6(C)C5CC=C5C7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)OC[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,423288
neg,NEG-C010370,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4[C@H](OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)C)O[C@H](C(=O)O)[C@@H](O)[C@@H]4O)O[C@H](C(=O)O)[C@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,425834
neg,NEG-C010371,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,393418
neg,NEG-C010372,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5OC(=O)/C=C/c5ccc(O)cc5)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,420599
neg,NEG-C010373,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H]5OC(=O)/C=C/c5ccc(O)cc5)cc(O)c4c3=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,423523
neg,NEG-C010374,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,552619
neg,NEG-C010375,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,393548
neg,NEG-C010376,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,393696
neg,NEG-C010377,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,552199
neg,NEG-C010378,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,412961
neg,NEG-C010379,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,412896
neg,NEG-C010380,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,411083
neg,NEG-C010385,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,train,13,0,1,486325
neg,NEG-C010387,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O,train,6,0,1,397765
neg,NEG-C010389,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,train,8,0,1,394032
neg,NEG-C010390,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,train,8,0,1,415835
neg,NEG-C010392,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,393904
neg,NEG-C010393,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O[C@@H]4O[C@H](COC(=O)C(CC(=O)O)OC(=O)/C=C/c5ccc(O)cc5)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,419497
neg,NEG-C010394,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,309401
neg,NEG-C010398,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,412945
neg,NEG-C010400,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,486543
neg,NEG-C010402,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,486304
neg,NEG-C010403,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,8,0,1,393991
neg,NEG-C010404,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,551270
neg,NEG-C010405,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,train,13,0,1,552207
neg,NEG-C010409,C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3=O)[C@H](O)[C@H](O)[C@H]1O,train,7,0,1,314467
neg,NEG-C010410,C[C@@H]1O[C@@H](Oc2ccc3ccc(=O)oc3c2-c2c(O)ccc3cc(Oc4ccc5ccc(=O)oc5c4)c(=O)oc23)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,412219
neg,NEG-C010411,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,552240
neg,NEG-C010412,C[C@@H]1O[C@@H](c2c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,552373
neg,NEG-C010414,C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,6,0,1,403629
neg,NEG-C010415,C[C@@H]1O[C@H]2O[C@@H]3[C@@H](C)OC(c4ccc5c(c4O)C(=O)c4ccc(C[C@@](C)(O)CC(=O)O)c(O)c4C5=O)C[C@H]3O[C@H]2CC1=O,train,4,0,1,554168
neg,NEG-C010416,C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O,train,8,0,1,153205
neg,NEG-C010417,C[C@@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1OC(=O)/C=C/c1ccc(O)cc1,train,8,0,1,380311
neg,NEG-C010418,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,train,8,0,1,494669
neg,NEG-C010419,C[C@@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,train,3,0,1,481329
neg,NEG-C010422,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)[C@]4(C)CC[C@@]3(C)[C@@H]2C1,train,5,0,1,553513
neg,NEG-C010424,C[C@@]1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O,train,1,0,1,170010
neg,NEG-C010425,C[C@@]1(F)[C@@H](n2ccc(=O)[nH]c2=O)O[C@H](CO)[C@@H]1O,train,5,0,1,502843
neg,NEG-C010426,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,train,5,0,1,502818
neg,NEG-C010427,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,train,5,0,1,4272
neg,NEG-C010428,C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21,train,5,0,1,297597
neg,NEG-C010430,C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21,train,4,0,1,29804
neg,NEG-C010431,C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1,train,8,0,1,200192
neg,NEG-C010432,C[C@@]12CC3(S(=O)(=O)O)OC(O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@]21O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,6,0,1,358324
neg,NEG-C010433,C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2,train,3,0,1,301350
neg,NEG-C010434,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccc(O)cc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,train,7,0,1,498073
neg,NEG-C010435,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,406075
neg,NEG-C010436,C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](COC(=O)c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,498089
neg,NEG-C010437,C[C@@]12C[C@H]3OC(=O)[C@@H]1CO[C@]14O[C@@]5([C@H]2C1=O)[C@@]3(C)OC(=O)[C@@]5(O)CC[C@H]1[C@H]4C[C@H]2O[C@]23CC=CC(=O)[C@]13C,train,5,0,1,553003
neg,NEG-C010438,C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1,train,8,0,1,121847
neg,NEG-C010439,C[C@H](CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,train,8,0,1,553955
neg,NEG-C010440,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,train,14,0,1,553925
neg,NEG-C010441,C[C@H](CC(=O)C[C@@H](C)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O)C(=O)O,train,8,0,1,407397
neg,NEG-C010442,C[C@H](CCC(=O)CF)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,train,6,0,1,382862
neg,NEG-C010443,C[C@H](CCC(=O)NCC(=O)O)C1CCC2C3C(CC[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1[C@H](O)[C@@H]3O,train,6,0,1,551927
neg,NEG-C010444,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,6,0,1,389930
neg,NEG-C010445,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,9,0,1,389964
neg,NEG-C010446,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,2,0,1,389970
neg,NEG-C010447,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,6,0,1,389981
neg,NEG-C010449,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,5,0,1,551922
neg,NEG-C010452,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,8,0,1,390399
neg,NEG-C010453,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,42,0,1,390174
neg,NEG-C010454,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,8,0,1,390422
neg,NEG-C010455,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,20,0,1,390198
neg,NEG-C010456,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,7,0,1,390448
neg,NEG-C010458,C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1C[C@@H]3O,train,4,0,1,396422
neg,NEG-C010459,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,train,11,0,1,372225
neg,NEG-C010460,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,1,0,1,549956
neg,NEG-C010461,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,6,0,1,372719
neg,NEG-C010463,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C,train,6,0,1,372791
neg,NEG-C010465,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@@H](N)CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,train,5,0,1,553271
neg,NEG-C010468,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,2,0,1,372894
neg,NEG-C010469,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,9,0,1,372833
neg,NEG-C010470,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,6,0,1,372689
neg,NEG-C010471,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CCCC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,7,0,1,372914
neg,NEG-C010473,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,train,23,0,1,372930
neg,NEG-C010476,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,train,2,0,1,426052
neg,NEG-C010478,C[C@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,2,0,1,425389
neg,NEG-C010480,C[C@H](CO)Nc1cc(I)c(Cl)cn1,train,8,0,2,434743
neg,NEG-C010481,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,train,13,0,1,545261
neg,NEG-C010483,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,train,5,0,1,512013
neg,NEG-C010484,C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,train,32,0,1,442585
neg,NEG-C010485,C[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O,train,5,0,1,48348
neg,NEG-C010486,C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)O,train,5,0,1,511538
neg,NEG-C010487,C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O,train,4,0,1,436223
neg,NEG-C010489,C[C@H](N)C(=O)N[C@@]1(C(=O)O)C[C@@H](Sc2ncn[nH]2)[C@H]2[C@H](C(=O)O)[C@H]21,train,5,0,1,47549
neg,NEG-C010490,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1,train,8,0,1,478258
neg,NEG-C010492,C[C@H](NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F,train,8,0,1,385664
neg,NEG-C010493,C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1,train,5,0,1,391282
neg,NEG-C010494,C[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(N)=O)c1ccccc1,train,8,0,1,287549
neg,NEG-C010495,C[C@H](NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,train,5,0,1,331093
neg,NEG-C010499,C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21,train,5,0,1,335628
neg,NEG-C010502,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,8,0,1,542166
neg,NEG-C010504,C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1,train,5,0,1,166116
neg,NEG-C010505,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,train,5,0,1,550860
neg,NEG-C010507,C[C@H](NC(=O)N1CC2CCC1C2)C(=O)O,train,8,0,1,5171
neg,NEG-C010508,C[C@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1cccs1,train,5,0,1,178295
neg,NEG-C010509,C[C@H](NC(=O)NC1CCC2CCCC2C1)c1nc2ccccc2[nH]1,train,8,0,1,268723
neg,NEG-C010511,C[C@H](NC(=O)OC(C)(C)C)c1cccc(C(=O)O)c1,train,5,0,1,74737
neg,NEG-C010512,C[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccccc2)[nH]1,train,5,0,1,249222
neg,NEG-C010513,C[C@H](NC(=O)[C@@H](C)n1cnc2ccccc2c1=O)C(=O)NCCc1c[nH]c2ccccc12,train,4,0,1,366657
neg,NEG-C010514,C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,train,5,0,1,29349
neg,NEG-C010515,C[C@H](NC(=O)[C@@H](O)c1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,train,5,0,1,383763
neg,NEG-C010516,C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)O,train,6,0,1,413535
neg,NEG-C010517,C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,train,6,0,1,500337
neg,NEG-C010518,C[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1,train,5,0,1,329092
neg,NEG-C010520,C[C@H](NC(=O)c1cc(-c2ccccc2)on1)C(=O)O,train,5,0,1,38682
neg,NEG-C010522,C[C@H](NC(=O)c1ccc(F)c(F)c1F)C(=O)O,train,8,0,1,503372
neg,NEG-C010523,C[C@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,train,5,0,1,354571
neg,NEG-C010524,C[C@H](NC(=O)c1ccccc1C(=O)O)c1ccccc1,train,8,0,1,125095
neg,NEG-C010526,C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1,train,8,0,1,377994
neg,NEG-C010528,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,train,16,0,1,231373
neg,NEG-C010530,C[C@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO,train,8,0,1,226879
neg,NEG-C010531,C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O,train,5,0,1,201535
neg,NEG-C010532,C[C@H](Nc1ccc2c(c1)OCCn1cc(N3C(=O)OC[C@H]3C(F)F)nc1-2)C(N)=O,train,5,0,1,212872
neg,NEG-C010533,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)cc2nc1-c1ccccn1,train,5,0,1,303579
neg,NEG-C010534,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1,train,13,0,1,544384
neg,NEG-C010535,C[C@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1,train,5,0,1,303592
neg,NEG-C010536,C[C@H](Nc1ncnc2sccc12)C(=O)O,train,8,0,1,446404
neg,NEG-C010537,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,450351
neg,NEG-C010538,C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,train,6,0,1,186443
neg,NEG-C010539,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,train,5,0,1,526353
neg,NEG-C010540,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,train,8,0,1,510647
neg,NEG-C010541,C[C@H](O)CN1CCN(C(=O)Nc2ccc(-n3cnnn3)cc2)CC1,train,8,0,1,109292
neg,NEG-C010542,C[C@H](O)CNC(=O)c1ncc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1N,train,5,0,1,126258
neg,NEG-C010543,C[C@H](O)[C@H](NS(=O)(=O)c1ccc2ncsc2c1)C(=O)O,train,8,0,1,13524
neg,NEG-C010544,C[C@H](O)[C@H](O)/C=C/c1cccc(O)c1CO,train,5,0,1,450532
neg,NEG-C010546,C[C@H](O)c1nc(=O)c2ccccc2[nH]1,train,5,0,1,421
neg,NEG-C010550,C[C@H](Sc1nc(Cl)c2sc(N)nc2n1)c1ccccc1,train,16,0,1,36636
neg,NEG-C010551,C[C@H](c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1,train,14,0,1,493499
neg,NEG-C010552,C[C@H](c1ccccc1)N1C[C@H](C(=O)O)CC1=O,train,7,0,1,44074
neg,NEG-C010553,C[C@H](c1ccccc1)[C@H](NC(=O)OC(C)(C)C)C(=O)O,train,5,0,1,109516
neg,NEG-C010555,C[C@H]1C(=O)C[C@@H]2C(C(=O)OCCc3ccc(O)cc3)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,train,8,0,1,370530
neg,NEG-C010557,C[C@H]1C(=O)O[C@H]2[C@H](O)[C@]34C5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)C34[C@H](C(C)(C)C)[C@H]5O)C12O,train,5,0,1,293894
neg,NEG-C010558,C[C@H]1CC(=O)C2=C(C1)C(O)C(O)[C@@]1(O)[C@H]2C(=O)c2cccc(O)c2[C@@H]1O,train,5,0,1,534241
neg,NEG-C010559,C[C@H]1CCCC(=O)CCC/C=C/c2cc(O)cc(O)c2C(=O)O1,train,8,0,1,226589
neg,NEG-C010560,C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc4c(cnn4C)c3)cc2[nH]1,train,5,0,1,338400
neg,NEG-C010561,C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1,train,5,0,1,235665
neg,NEG-C010562,C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)OCc1ccccc1,train,4,0,1,104851
neg,NEG-C010563,C[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1ccc2c(c1)OCO2,train,5,0,1,44748
neg,NEG-C010565,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,train,8,0,1,452133
neg,NEG-C010566,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1,train,13,0,1,495354
neg,NEG-C010567,C[C@H]1CN(Cc2c(Cl)cccc2C(F)(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1,train,5,0,1,400433
neg,NEG-C010568,C[C@H]1CN(S(=O)(=O)CC2CCCCC2)C[C@@H]1C(=O)O,train,8,0,1,53460
neg,NEG-C010569,C[C@H]1CN(S(=O)(=O)c2ccc(C#N)c(Cl)c2)C[C@@H]1C(=O)O,train,8,0,1,451211
neg,NEG-C010575,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)COC(=O)CCC(=O)O)[C@@]2(C)C=CC(=O)C=C12,train,32,0,1,388981
neg,NEG-C010576,C[C@H]1C[C@H](NC(=O)NCC2(c3ccccc3)CCOCC2)c2ccsc2S1(=O)=O,train,2,0,1,321791
neg,NEG-C010577,C[C@H]1C[C@H](NC(=O)c2ccc(-c3noc(C(F)F)n3)cc2)c2ccsc2S1(=O)=O,train,5,0,1,201602
neg,NEG-C010578,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,train,8,0,1,491102
neg,NEG-C010581,C[C@H]1Cc2c(C(=O)N3CCC(n4nnc5c4CCCC5)CC3)n[nH]c2[C@@H](C)O1,train,8,0,1,299580
neg,NEG-C010582,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1,train,8,0,1,517588
neg,NEG-C010583,C[C@H]1Cc2c(C(=O)N3CCn4c(Cc5ccccc5)nnc4C3)n[nH]c2[C@@H](C)O1,train,8,0,1,318796
neg,NEG-C010584,C[C@H]1Cc2c(C(=O)NC3CCC(O)(C(F)(F)F)CC3)n[nH]c2[C@@H](C)O1,train,8,0,1,147929
neg,NEG-C010586,C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12,train,8,0,1,239101
neg,NEG-C010587,C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(=O)cc(N2CCOCC2)[nH]1,train,5,0,1,260279
neg,NEG-C010588,C[C@H]1NCCC[C@H]1NC(=O)c1cnc2nccn2c1,train,8,0,1,47296
neg,NEG-C010589,C[C@H]1OC(=O)c2c(O)ccc(O)c2[C@H]1O,train,5,0,1,1030
neg,NEG-C010590,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,train,5,0,1,491271
neg,NEG-C010592,C[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)N=C(N)SC[C@H]12,train,5,0,1,245334
neg,NEG-C010594,C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O,train,13,0,1,440034
neg,NEG-C010595,C[C@H]1O[C@H](OC2[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1N=C(N)C(=O)O,train,21,0,1,79600
neg,NEG-C010596,C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12,train,4,0,1,407533
neg,NEG-C010599,C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,train,13,0,1,508188
neg,NEG-C010600,C[C@H]1[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)[C@@H](Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2cccnc12,train,5,0,1,412543
neg,NEG-C010601,C[C@H]1[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C(C(=O)O)[C@H]2C[C@@H]1O,train,5,0,1,153228
neg,NEG-C010602,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,train,21,0,1,337783
neg,NEG-C010603,C[C@H]1c2ccccc2O[C@H]1C(=O)O,train,4,0,1,790
neg,NEG-C010604,C[C@](C#N)(COc1cc(C#N)ccc1C(F)(F)F)NC(=O)c1ccc(SC(F)(F)F)cc1,train,5,0,1,273729
neg,NEG-C010605,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,train,13,0,1,3983
neg,NEG-C010606,C[C@](N)(Cc1ccc(O)cc1)C(=O)O,train,4,0,1,3902
neg,NEG-C010607,C[C@](N)(Cc1ccc(OC(F)(F)F)cc1)C(=O)O,train,8,0,1,12755
neg,NEG-C010608,C[C@](O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,train,8,0,1,198723
neg,NEG-C010610,C[C@](O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,train,8,0,1,481334
neg,NEG-C010614,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,train,13,0,1,446935
neg,NEG-C010615,C[C@]1(O)CCC[C@@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21,train,8,0,1,297579
neg,NEG-C010616,C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,train,5,0,1,153218
neg,NEG-C010618,C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,train,8,0,1,358267
neg,NEG-C010619,C[C@]1(O)C[C@@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,train,8,0,1,153233
neg,NEG-C010620,C[C@]1(O)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,train,5,0,1,114064
neg,NEG-C010621,C[C@]1(OC(=O)/C=C/c2ccc(O)cc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,train,8,0,1,370574
neg,NEG-C010622,C[C@]1(OC(=O)/C=C\c2ccc(O)cc2)C[C@@H](O)[C@]2(O)C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C12,train,8,0,1,370543
neg,NEG-C010623,C[C@]1(c2ccccc2)C[C@H]1C(=O)NCc1cncc(O)c1,train,8,0,1,171330
neg,NEG-C010624,C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1,train,13,0,1,45800
neg,NEG-C010626,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COP(=O)(O)O,train,16,0,1,325656
neg,NEG-C010627,C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F,train,12,0,1,488416
neg,NEG-C010629,C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CCC(=O)O,train,8,0,1,345507
neg,NEG-C010630,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,train,13,0,1,382035
neg,NEG-C010631,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34,train,12,0,1,516278
neg,NEG-C010633,C[C@]12CCC[C@](C)(C(=O)O)C1[C@@H](O)[C@@H](O)C13CC(CCC12)C(CO)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,train,4,0,1,389891
neg,NEG-C010634,C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCC[S+]([O-])CCCC(F)(F)C(F)(F)F)[C@H]3[C@@H]1CC[C@@H]2O,train,5,0,1,411751
neg,NEG-C010635,C[C@]12CC[C@@H]3c4ccc(OC(=O)N(CCCl)CCCl)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O,train,8,0,1,359931
neg,NEG-C010637,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)[C@@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,train,3,0,1,371550
neg,NEG-C010638,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)[C@H](O)[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,train,4,0,1,371536
neg,NEG-C010639,C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,train,5,0,1,271746
neg,NEG-C010640,C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O,train,13,0,1,298483
neg,NEG-C010642,C[S+]([O-])CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,33902
neg,NEG-C010643,C[S+]([O-])CCNC(=O)c1ccc2c(Br)cnn2c1,train,5,0,1,12342
neg,NEG-C010646,C[S+]([O-])Cc1cccc(C(=O)NS(=O)(=O)c2cccc3ncccc23)c1,train,8,0,1,204529
neg,NEG-C010647,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,train,5,0,1,480935
neg,NEG-C010648,C[S+]([O-])Cc1ccccc1NC(=O)NC1CC2CC1C1CCCC21,train,5,0,1,268230
neg,NEG-C010649,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,train,16,0,1,485549
neg,NEG-C010651,C[S+]([O-])c1nncn1Cc1nc(N)c2c3c(sc2n1)CCCC3,train,5,0,1,67596
neg,NEG-C010652,C[Si](C)(C)CCOCn1ccc2c(Cl)c(C(=O)O)cnc21,train,5,0,1,72966
neg,NEG-C010653,Cc1[nH]c(-c2ccc(Cl)cc2)cc1C(=O)NC1CCCC1,train,8,0,1,173923
neg,NEG-C010654,Cc1[nH]c(-c2ccccc2)nc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,train,8,0,1,378839
neg,NEG-C010655,Cc1[nH]c(-c2nnc(C3CCC3)o2)c(C)c1S(=O)(=O)NCc1ccccc1F,train,5,0,1,255499
neg,NEG-C010656,Cc1[nH]c(-n2nc(C3CC3)cc2NC(=O)COc2ccccc2F)nc(=O)c1C,train,5,0,1,281934
neg,NEG-C010658,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCCC1,train,16,0,1,339173
neg,NEG-C010659,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1,train,7,0,1,492732
neg,NEG-C010661,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1,train,6,0,1,410489
neg,NEG-C010662,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1,train,5,0,1,398674
neg,NEG-C010663,Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CC(C)CCCC1C,train,8,0,1,112379
neg,NEG-C010667,Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1,train,10,0,1,55673
neg,NEG-C010668,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,train,12,0,1,35296
neg,NEG-C010669,Cc1[nH]c(=O)c(C(=O)NC(C)C[S+](C)[O-])cc1-c1ccccc1,train,8,0,1,180069
neg,NEG-C010671,Cc1[nH]c(C(=O)N2CCC(CC(=O)N3CCCC3)CC2)c(C)c1C(=O)OC(C)C,train,6,0,1,346465
neg,NEG-C010673,Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCc3c[nH]c4ccccc34)CC2)c(C)c1C,train,7,0,1,381151
neg,NEG-C010674,Cc1[nH]c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)c1S(=O)(=O)N1CCOCC1,train,5,0,1,322697
neg,NEG-C010675,Cc1[nH]c(C(=O)NCc2ccccc2Cl)c(C)c1S(=O)(=O)N1CCCC1,train,8,0,1,223376
neg,NEG-C010679,Cc1[nH]c2c(N3CCO[C@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl,train,7,0,1,86830
neg,NEG-C010682,Cc1[nH]c2cc(=O)[nH]n2c(=O)c1CCC(=O)N[C@H](CO)Cc1ccccc1,train,5,0,1,260464
neg,NEG-C010683,Cc1[nH]c2ccc(-c3nnc(SCC(=O)NCCc4nc5ccccc5[nH]4)o3)cc2c1C,train,8,0,1,351519
neg,NEG-C010684,Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1,train,5,0,1,544302
neg,NEG-C010685,Cc1[nH]c2ccc(F)cc2c1CC(=O)O,train,5,0,1,10472
neg,NEG-C010686,Cc1[nH]c2ccc(N(C)C)cc2c(=O)c1CN1CC(C)OC(C)C1,train,4,0,1,270113
neg,NEG-C010687,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,train,16,0,2,475327
neg,NEG-C010688,Cc1[nH]c2ccccc2c1/C=N/NC(=O)CCC(=O)Nc1ccccc1,train,8,0,1,283124
neg,NEG-C010690,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1csc2ccccc12,train,8,0,1,240418
neg,NEG-C010691,Cc1[nH]c2ccccc2c1C(=O)N1CCCC(CCC(=O)O)C1,train,8,0,1,224311
neg,NEG-C010692,Cc1[nH]c2ccccc2c1C(=O)O,train,5,0,1,9650
neg,NEG-C010693,Cc1[nH]c2ccccc2c1C1=C(NCCc2ccc(F)cc2)C(=O)N(C)C1=O,train,5,0,1,331222
neg,NEG-C010695,Cc1[nH]c2ccccc2c1C1c2ccccc2C(=O)N1CCC(=O)O,train,8,0,1,277867
neg,NEG-C010700,Cc1[nH]c2ccccc2c1NC(=O)CCC(C)(C)C,train,5,0,1,148130
neg,NEG-C010702,Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(C(C)C)cc1,train,8,0,1,179864
neg,NEG-C010704,Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12,train,5,0,1,21948
neg,NEG-C010705,Cc1[nH]cnc1CN1CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc2ccccc2)C1=O,train,5,0,1,359818
neg,NEG-C010706,Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1,train,8,0,1,121464
neg,NEG-C010707,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F,train,8,0,1,544483
neg,NEG-C010708,Cc1[nH]n(-c2nc3c(Cl)c(Cl)ccc3[nH]2)c(=O)c1C1OC(=O)c2ccccc21,train,5,0,1,238623
neg,NEG-C010709,Cc1[nH]n2c(=O)cc(-c3ccccc3)nc2c1-c1ccccc1,train,8,0,1,240128
neg,NEG-C010710,Cc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1C,train,1,0,1,319643
neg,NEG-C010711,Cc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)NCc2ccc(Cl)cc2)c1C,train,8,0,1,216162
neg,NEG-C010713,Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,307816
neg,NEG-C010714,Cc1[nH]nc(-c2ccc(S(=O)(=O)N3CCOCC3)o2)c1C,train,5,0,1,47193
neg,NEG-C010716,Cc1[nH]nc(C(=O)O)c1F,train,5,0,1,427449
neg,NEG-C010717,Cc1[nH]nc(C(F)(F)F)c1C(=O)Nc1cnn(C(C)C)c1,train,8,0,1,26447
neg,NEG-C010719,Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)N1C[C@](C)(O)CO1)c(=O)n(C)c(=O)n2C(C)C,train,8,0,1,317104
neg,NEG-C010720,Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)O)c(=O)n(C)c(=O)n2C(C)C,train,10,0,2,166651
neg,NEG-C010721,Cc1[nH]nc(C(F)F)c1C(=O)O,train,5,0,1,429743
neg,NEG-C010722,Cc1[nH]nc(C(F)F)c1NC(=O)CC1CCOCC1,train,5,0,1,30142
neg,NEG-C010724,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2,train,8,0,1,493663
neg,NEG-C010725,Cc1[nH]nc2c1NC(=O)C(C#N)C2c1c(F)cccc1Cl,train,13,0,2,55215
neg,NEG-C010726,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2,train,5,0,1,493676
neg,NEG-C010727,Cc1[nH]nc2cc(NC(=O)C3CCOCC3)ccc12,train,5,0,1,68640
neg,NEG-C010728,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12,train,8,0,1,515672
neg,NEG-C010730,Cc1[nH]nc2ccc(C(=O)NS(C)(=O)=O)cc12,train,8,0,1,1555
neg,NEG-C010732,Cc1[nH]nc2ncc(NC(=O)C3CCn4cncc4C3)cc12,train,5,0,1,94419
neg,NEG-C010733,Cc1[nH]ncc1-c1nnnn1-c1ccc(Br)cc1,train,5,0,1,20387
neg,NEG-C010735,Cc1[nH]ncc1C(=O)N1C[C@H]2COC[C@@]2(C(=O)O)C1,train,5,0,1,27835
neg,NEG-C010736,Cc1[nH]ncc1C(=O)Nc1cccc(-c2cnco2)c1,train,5,0,1,58167
neg,NEG-C010737,Cc1[nH]ncc1C1CCN(C(=O)Nc2ccc3ccc(=O)n(C)c3c2)CC1,train,5,0,1,290426
neg,NEG-C010738,Cc1[nH]ncc1C1CCN(C(=O)Nc2cccc(-c3ncn(C)n3)c2)CC1,train,5,0,1,263149
neg,NEG-C010739,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1,train,8,0,1,535013
neg,NEG-C010740,Cc1[nH]ncc1CNC(=O)N1CCCCC1CCC(=O)O,train,5,0,1,78207
neg,NEG-C010742,Cc1[nH]ncc1CNS(=O)(=O)c1cn(C)cn1,train,5,0,1,441868
neg,NEG-C010743,Cc1[nH]ncc1S(=O)(=O)N1CC2CCCC(N)C2C1,train,5,0,1,32607
neg,NEG-C010745,Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O,train,8,0,1,347483
neg,NEG-C010746,Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1cnc2ccccc2c1=O,train,6,0,1,408328
neg,NEG-C010747,Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2,train,8,0,1,417725
neg,NEG-C010750,Cc1c(-c2cccc(NC(=O)c3cccs3)c2)nc2ncccn12,train,5,0,1,200877
neg,NEG-C010751,Cc1c(-c2ccccc2)n[nH]c1C(=O)O,train,8,0,1,503584
neg,NEG-C010752,Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1,train,8,0,1,374306
neg,NEG-C010753,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2)cnn1-c1ccccc1,train,8,0,1,377396
neg,NEG-C010754,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C,train,5,0,1,456360
neg,NEG-C010755,Cc1c(Br)c(C(F)(F)F)nn1CC(=O)NCC#N,train,8,0,1,444998
neg,NEG-C010756,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C,train,2,0,1,454677
neg,NEG-C010757,Cc1c(Br)cc(F)cc1C(=O)NCCn1ncnn1,train,4,0,1,11061
neg,NEG-C010759,Cc1c(Br)cccc1C(=O)NC1(CO)CCOC1,train,5,0,1,451773
neg,NEG-C010760,Cc1c(Br)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12,train,8,0,1,101796
neg,NEG-C010761,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,train,8,0,1,537188
neg,NEG-C010762,Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1,train,8,0,1,477852
neg,NEG-C010765,Cc1c(C(=O)N(C)C)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12,train,4,0,1,167967
neg,NEG-C010766,Cc1c(C(=O)N(C)Cc2ncn[nH]2)cnn1C(C)C,train,5,0,1,31724
neg,NEG-C010767,Cc1c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)oc2ccc(F)cc12,train,8,0,1,284554
neg,NEG-C010769,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12,train,8,0,1,456528
neg,NEG-C010772,Cc1c(C(=O)NC(CO)c2ccc(F)cc2)nnn1-c1cccc2cnccc12,train,5,0,1,305280
neg,NEG-C010773,Cc1c(C(=O)NC2(CCO)CCOC2)n[nH]c1C(F)(F)F,train,6,0,1,29075
neg,NEG-C010775,Cc1c(C(=O)NC2CCC(C(F)F)CC2)[nH]c(=O)c2ccccc12,train,8,0,1,216371
neg,NEG-C010776,Cc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2C)cnn1-c1ccncc1,train,8,0,1,295357
neg,NEG-C010778,Cc1c(C(=O)NCCS(N)(=O)=O)ccc2cncn12,train,8,0,1,16039
neg,NEG-C010779,Cc1c(C(=O)NCCn2cc(-c3ccccc3)nn2)cnn1C(C)C,train,5,0,1,226172
neg,NEG-C010780,Cc1c(C(=O)NC[C@@H](O)c2cccc(Br)c2)cnn1-c1ccc(=O)[nH]n1,train,8,0,1,163184
neg,NEG-C010783,Cc1c(C(=O)Nc2[nH]nc3c2c(-c2ccccc2)nn3C)nnn1C(C)C,train,5,0,1,219819
neg,NEG-C010784,Cc1c(C(=O)Nc2cc(F)cc(F)c2)cnn1-c1ccccc1,train,8,0,1,157581
neg,NEG-C010785,Cc1c(C(=O)Nc2ccc(-n3cncn3)c(Cl)c2)nnn1-c1cccc2ncccc12,train,5,0,1,302775
neg,NEG-C010786,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1,train,5,0,1,494983
neg,NEG-C010787,Cc1c(C(=O)Nc2ccc(F)cc2)cnc2nc(-c3cccnc3)nn12,train,8,0,1,199112
neg,NEG-C010788,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3,train,5,0,1,521948
neg,NEG-C010789,Cc1c(C(=O)Nc2ccc(N3CCC(N4CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1,train,4,0,1,392570
neg,NEG-C010790,Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1,train,28,0,1,384868
neg,NEG-C010793,Cc1c(C(=O)Nc2ccc3ccccc3c2)cnn1-c1ccccn1,train,5,0,1,275644
neg,NEG-C010795,Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1,train,5,0,1,386125
neg,NEG-C010797,Cc1c(C(=O)Nc2cccnc2)oc2ccc(Br)cc12,train,5,0,1,81979
neg,NEG-C010798,Cc1c(C(=O)O)[nH]c(=O)c2ccccc12,train,5,0,1,21015
neg,NEG-C010799,Cc1c(C(=O)O)c(=O)oc2cc(F)ccc12,train,5,0,1,19701
neg,NEG-C010800,Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O,train,8,0,1,332178
neg,NEG-C010801,Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCC[S+](C)[O-],train,5,0,1,15565
neg,NEG-C010802,Cc1c(C(=O)O)ccc2cncn12,train,5,0,1,445242
neg,NEG-C010803,Cc1c(C(=O)O)cccc1S(=O)(=O)N1CCOC(C)C1,train,8,0,1,48198
neg,NEG-C010804,Cc1c(C(=O)O)cnc2ccccc12,train,4,0,1,448711
neg,NEG-C010806,Cc1c(C(=O)O)oc(=O)c2ccccc12,train,8,0,1,20282
neg,NEG-C010807,Cc1c(C(=O)O)oc2c(F)cc(F)cc12,train,5,0,1,6449
neg,NEG-C010808,Cc1c(C(=O)O)oc2c(F)cccc12,train,5,0,1,503323
neg,NEG-C010809,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCN(C)CC3)cc12,train,5,0,1,99772
neg,NEG-C010810,Cc1c(C(=O)O)oc2ccccc12,train,5,0,1,8592
neg,NEG-C010811,Cc1c(C(=O)O)oc2ccccc2c1=O,train,8,0,1,20266
neg,NEG-C010812,Cc1c(C(=O)O)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12,train,15,0,2,143146
neg,NEG-C010813,Cc1c(C(=O)O)sc2nc(SCC(N)=O)n(C3CCCCC3)c(=O)c12,train,5,0,1,139449
neg,NEG-C010814,Cc1c(C(=O)O)sc2nccn12,train,5,0,1,432839
neg,NEG-C010815,Cc1c(C(=O)OC(C)C)sc(NC(=O)C2CC3CCC2C3)c1C#N,train,6,0,1,224699
neg,NEG-C010816,Cc1c(C(=O)OC(C)C)sc(NC(=O)Cc2ccccc2)c1C#N,train,8,0,1,210516
neg,NEG-C010817,Cc1c(C(=O)c2ccccc2)oc2cc(NC(=O)C(C)C)ccc12,train,2,0,1,280872
neg,NEG-C010818,Cc1c(C(=S)Nc2ccccc2)cnn1-c1ccc(Br)cc1,train,5,0,1,158487
neg,NEG-C010819,Cc1c(C(C)NC(=O)C2(O)CCOCC2)cnn1-c1ccc(F)cc1,train,8,0,1,223954
neg,NEG-C010820,Cc1c(C(C)NS(=O)(=O)c2cnn(C)c2)cnn1C,train,5,0,1,18115
neg,NEG-C010821,Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],train,5,0,1,438198
neg,NEG-C010822,Cc1c(C(NS(=O)(=O)c2ccc(Cl)s2)C(=O)O)cnn1C,train,8,0,1,12575
neg,NEG-C010823,Cc1c(C)c(C(=O)O)c(O)c(C)c1O,train,5,0,1,3017
neg,NEG-C010824,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C,train,5,0,1,488164
neg,NEG-C010825,Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,train,8,0,1,549240
neg,NEG-C010827,Cc1c(C)c2c(c(C)c1OP(=O)(O)O)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2,train,4,0,1,404730
neg,NEG-C010828,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c2oc1=O,train,4,0,1,323797
neg,NEG-C010831,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O,train,8,0,1,549049
neg,NEG-C010832,Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O,train,8,0,1,375760
neg,NEG-C010833,Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O,train,8,0,1,363794
neg,NEG-C010834,Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br,train,5,0,1,392154
neg,NEG-C010835,Cc1c(C2C(C(=O)O)CC(=O)N2C)cnn1C,train,8,0,1,16389
neg,NEG-C010837,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,train,8,0,1,539852
neg,NEG-C010838,Cc1c(CC(=O)N(C)C2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12,train,5,0,1,374385
neg,NEG-C010840,Cc1c(CC(=O)NCCCC[C@H](NC(=O)[C@@H](C)N)C(=O)O)c(=O)oc2cc(N)ccc12,train,8,0,1,324438
neg,NEG-C010841,Cc1c(CC(=O)NCCCN2CCOCC2)c(=O)oc2c(C)c(O)ccc12,train,8,0,1,296738
neg,NEG-C010842,Cc1c(CC(=O)NCCc2nc(-c3ccccc3)no2)c(=O)oc2cc(O)ccc12,train,8,0,1,330655
neg,NEG-C010843,Cc1c(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cnn1C,train,5,0,1,58638
neg,NEG-C010846,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12,train,5,0,1,530704
neg,NEG-C010847,Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12,train,8,0,1,348355
neg,NEG-C010848,Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)ccc12,train,5,0,1,349304
neg,NEG-C010849,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12,train,8,0,1,486137
neg,NEG-C010850,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,train,5,0,1,401626
neg,NEG-C010851,Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F,train,5,0,1,243139
neg,NEG-C010852,Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1,train,4,0,1,447643
neg,NEG-C010853,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C,train,5,0,1,483698
neg,NEG-C010854,Cc1c(CCC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2c(C)c(O)ccc12,train,8,0,1,343241
neg,NEG-C010855,Cc1c(CCC(=O)NCC2CCCO2)c(=O)n2nc(-c3ccccc3)nc2n1C,train,5,0,1,320617
neg,NEG-C010856,Cc1c(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12,train,5,0,1,262539
neg,NEG-C010858,Cc1c(CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12,train,5,0,1,353061
neg,NEG-C010859,Cc1c(CCC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12,train,8,0,1,333219
neg,NEG-C010861,Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12,train,4,0,1,332743
neg,NEG-C010862,Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12,train,5,0,1,364451
neg,NEG-C010865,Cc1c(CNc2cc(C(F)(F)F)nc(-c3cccnc3)n2)cnn1C,train,8,0,1,123285
neg,NEG-C010867,Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2,train,8,0,1,415784
neg,NEG-C010868,Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O,train,4,0,1,304140
neg,NEG-C010869,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,train,8,0,1,387031
neg,NEG-C010870,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,train,5,0,1,378576
neg,NEG-C010871,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,train,4,0,1,552869
neg,NEG-C010872,Cc1c(Cc2ccccc2)c(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N,train,6,0,1,385845
neg,NEG-C010874,Cc1c(Cl)c(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)nn1C,train,5,0,1,11191
neg,NEG-C010875,Cc1c(Cl)c(C(=O)NNC(=S)NCc2ccco2)nn1C,train,13,0,1,26276
neg,NEG-C010877,Cc1c(Cl)c(C(F)(F)F)nn1C(C)C(=O)O,train,8,0,1,438222
neg,NEG-C010879,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O,train,8,0,1,432755
neg,NEG-C010881,Cc1c(Cl)c(C(F)F)nn1CC(=O)O,train,6,0,1,501398
neg,NEG-C010882,Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1,train,16,0,1,80965
neg,NEG-C010883,Cc1c(Cl)cc(C(=O)O)cc1S(=O)(=O)NCC1(N2CCOCC2)CC1,train,8,0,1,144806
neg,NEG-C010884,Cc1c(Cl)cccc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C,train,6,0,1,223538
neg,NEG-C010885,Cc1c(Cl)cccc1NC(=O)CSc1nc(=O)[nH]c2c1CCCC2,train,8,0,1,170174
neg,NEG-C010886,Cc1c(Cl)cccc1NC(=O)Cc1cc(-c2ccc(F)cc2)on1,train,8,0,1,199689
neg,NEG-C010887,Cc1c(Cl)cccc1NC(=O)NCCn1ncccc1=O,train,7,0,1,63120
neg,NEG-C010888,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2cccn2)cc1,train,5,0,1,465737
neg,NEG-C010891,Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,train,10,0,1,57518
neg,NEG-C010892,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,train,10,0,1,36484
neg,NEG-C010893,Cc1c(Cl)cccc1S(=O)(=O)NCCC(O)c1ccco1,train,8,0,1,65618
neg,NEG-C010894,Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1,train,5,0,1,182248
neg,NEG-C010895,Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2,train,5,0,1,402423
neg,NEG-C010896,Cc1c(Cl)cncc1C(=O)O,train,6,0,1,432788
neg,NEG-C010898,Cc1c(Cl)cnn1CC(=O)O,train,4,0,1,430052
neg,NEG-C010899,Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1,train,4,0,1,340601
neg,NEG-C010900,Cc1c(F)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1,train,8,0,1,415853
neg,NEG-C010902,Cc1c(F)cccc1NC(=O)c1cn(CC(O)c2ccco2)nn1,train,5,0,1,123737
neg,NEG-C010904,Cc1c(N2CCN(C)[C@@H](C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3,train,6,0,1,553008
neg,NEG-C010906,Cc1c(NC(=O)C2CC2)cccc1NC(=O)C1CCCCC1C(=O)O,train,8,0,1,264375
neg,NEG-C010907,Cc1c(NC(=O)C2CC23CCS(=O)(=O)CC3)n[nH]c1C1CC1,train,8,0,1,108655
neg,NEG-C010908,Cc1c(NC(=O)CNC(=O)C2CCCCC2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,296943
neg,NEG-C010909,Cc1c(NC(=O)COCC(=O)O)c(=O)n(-c2ccccc2)n1C,train,8,0,1,97061
neg,NEG-C010910,Cc1c(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cccc1-c1nc2cc(Cl)ccc2o1,train,5,0,1,348396
neg,NEG-C010911,Cc1c(NC(=O)N2CC(=O)N(C)C(C)C2)noc1-c1ccccc1F,train,5,0,1,174986
neg,NEG-C010912,Cc1c(NC(=O)N2CC(C)OC(CO)C2)nnn1Cc1cccc(F)c1,train,8,0,1,186386
neg,NEG-C010914,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,train,5,0,1,473727
neg,NEG-C010915,Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12,train,8,0,1,391995
neg,NEG-C010916,Cc1c(NC(=O)c2c(C(=O)O)cnn2C)cccc1N(C)C,train,8,0,1,100546
neg,NEG-C010918,Cc1c(NC(=O)c2cc(C(F)(F)F)[nH]n2)cccc1C(=O)N1CCOCC1,train,8,0,1,166621
neg,NEG-C010919,Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1,train,8,0,1,361535
neg,NEG-C010920,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1,train,4,0,1,498748
neg,NEG-C010921,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1,train,4,0,1,498753
neg,NEG-C010922,Cc1c(NC(=O)c2ccc(-n3cnnc3)cc2)cccc1C(=O)N1CCOCC1,train,5,0,1,311640
neg,NEG-C010927,Cc1c(NC(=O)c2cccs2)cccc1NC(=O)C1CC1,train,5,0,1,126967
neg,NEG-C010928,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1,train,7,0,1,487564
neg,NEG-C010929,Cc1c(NC(=O)c2cnn(-c3ccccc3)c2)cccc1C(=O)N1CCOCC1,train,8,0,1,334507
neg,NEG-C010930,Cc1c(NC[C@H]2CCCN2S(C)(=O)=O)nn2c(C(F)(F)F)nnc2c1C,train,8,0,1,73208
neg,NEG-C010931,Cc1c(NS(=O)(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C,train,5,0,1,90798
neg,NEG-C010932,Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F,train,5,0,1,453331
neg,NEG-C010934,Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,train,13,0,2,467154
neg,NEG-C010935,Cc1c(O)c(C)c2c(c1O)C(=O)[C@H](Cc1ccc3c(c1)OCO3)CO2,train,4,0,1,247844
neg,NEG-C010936,Cc1c(O)c(C)c2occ(Cc3ccc4c(c3)OCO4)c(=O)c2c1O,train,6,0,1,242307
neg,NEG-C010937,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12,train,4,0,1,453248
neg,NEG-C010938,Cc1c(O)c2c(=O)n(C3CC3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O,train,5,0,1,201786
neg,NEG-C010939,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,train,5,0,1,504628
neg,NEG-C010940,Cc1c(O)cc(CC(O)C(C)C(O)C(C)C)oc1=O,train,5,0,1,78529
neg,NEG-C010941,Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,train,8,0,1,122110
neg,NEG-C010942,Cc1c(O)cc2c(c1O)C(=O)[C@@H](O)[C@H](c1cc(O)c(O)c(O)c1)O2,train,5,0,1,122289
neg,NEG-C010943,Cc1c(O)cc2c(c1O)C(=O)c1ccc(O)c(O)c1C2=O,train,6,0,1,81819
neg,NEG-C010944,Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O,train,6,0,1,81494
neg,NEG-C010945,Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O,train,5,0,1,118113
neg,NEG-C010946,Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C,train,14,0,1,411589
neg,NEG-C010947,Cc1c(OC(C)C(=O)NCCCn2ccnc2)ccc2c3c(c(=O)oc12)CCCC3,train,3,0,1,356859
neg,NEG-C010948,Cc1c(OC(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3,train,5,0,1,386071
neg,NEG-C010950,Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3,train,8,0,1,496439
neg,NEG-C010952,Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3,train,5,0,1,391657
neg,NEG-C010953,Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)ccc2c3c(c(=O)oc12)CCC3,train,8,0,1,392432
neg,NEG-C010954,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1,train,5,0,1,120473
neg,NEG-C010958,Cc1c(S(=O)(=O)NCC(C(=O)O)c2ccccc2)cnn1C,train,8,0,1,69334
neg,NEG-C010959,Cc1c(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)oc2ccc(F)cc12,train,8,0,1,66294
neg,NEG-C010960,Cc1c(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cnn1C,train,8,0,1,69479
neg,NEG-C010963,Cc1c([C@H]2OCC[C@@H]2NC(=O)N[C@H](C)c2cccc(O)c2)cnn1C,train,5,0,1,231560
neg,NEG-C010964,Cc1c([C@H]2OCC[C@@H]2NC(=O)c2ccnc(N(C)C)c2)cnn1C,train,6,0,1,191060
neg,NEG-C010965,Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,train,8,0,1,543770
neg,NEG-C010966,Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12,train,3,0,1,159556
neg,NEG-C010970,Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12,train,5,0,1,198694
neg,NEG-C010971,Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12,train,3,0,1,359085
neg,NEG-C010973,Cc1c[nH]cc1C(=O)N1CCC(c2ccc(S(N)(=O)=O)cc2)CC1,train,5,0,1,183623
neg,NEG-C010976,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)Nc2ccc(F)c(Cl)c2)n[nH]1,train,8,0,1,122461
neg,NEG-C010978,Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12,train,5,0,1,384818
neg,NEG-C010979,Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cccnc4)cc3)cc2)ccn1,train,5,0,1,374092
neg,NEG-C010980,Cc1cc(-c2ccc(CNc3nnnn3C)o2)ccc1Br,train,8,0,1,60125
neg,NEG-C010981,Cc1cc(-c2ccc(OCCC(C)C)cc2)nc2cc(C(=O)O)nn12,train,5,0,1,256410
neg,NEG-C010982,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,train,6,0,1,544002
neg,NEG-C010983,Cc1cc(-c2cccnc2)nn1CCNC(=O)NCc1cccs1,train,4,0,1,177609
neg,NEG-C010984,Cc1cc(-c2cccnc2)nn1CCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,train,7,0,1,290716
neg,NEG-C010985,Cc1cc(-c2cccnc2)nn1CCNC(=O)c1ccsc1,train,5,0,1,128663
neg,NEG-C010987,Cc1cc(-c2ccncc2)nn1CCNC(=O)c1cccc(C#N)c1,train,8,0,1,243898
neg,NEG-C010988,Cc1cc(-c2nc(C(=O)O)co2)ccn1,train,5,0,1,8375
neg,NEG-C010989,Cc1cc(-c2nc(C(C)(C)c3cccc(C(F)(F)F)c3)no2)n[nH]1,train,5,0,1,123226
neg,NEG-C010990,Cc1cc(-c2nc3ccccc3[nH]2)ccc1NC(=O)c1ccccc1F,train,8,0,1,303530
neg,NEG-C010991,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1,train,5,0,1,477709
neg,NEG-C010992,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)C(C)C,train,5,0,1,211585
neg,NEG-C010993,Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1,train,10,0,1,349434
neg,NEG-C010994,Cc1cc(-c2ncc(CNC(=O)c3ccc4c(c3)[nH]c3ccccc34)cc2F)ccn1,train,5,0,1,373419
neg,NEG-C010995,Cc1cc(-c2nn3c(-c4cc(CC(C)C)[nH]n4)nnc3s2)no1,train,8,0,1,64688
neg,NEG-C010997,Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)C(C)C,train,5,0,1,97559
neg,NEG-C010999,Cc1cc(-c2nnc(NC(=O)Cc3ccc(C)c(C)c3)o2)n(C)n1,train,13,0,2,177258
neg,NEG-C011000,Cc1cc(-c2nnc(NC(=O)c3ccc(F)cc3)o2)n(C)n1,train,8,0,1,57914
neg,NEG-C011001,Cc1cc(-c2nnc3sc(-c4cccc(F)c4)nn23)n[nH]1,train,5,0,1,54897
neg,NEG-C011002,Cc1cc(-c2nnc3sc(COc4ccc(Br)cc4)nn23)n[nH]1,train,5,0,1,55991
neg,NEG-C011003,Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1,train,8,0,1,200057
neg,NEG-C011004,Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1,train,9,0,1,200042
neg,NEG-C011005,Cc1cc(-n2c(C)cc(C(=O)N3CCCC3C(=O)O)c2C)no1,train,8,0,1,139042
neg,NEG-C011006,Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N,train,5,0,1,67275
neg,NEG-C011007,Cc1cc(-n2ccnc2)ccc1C(=O)O,train,5,0,1,503548
neg,NEG-C011008,Cc1cc(-n2cncn2)ccc1C(=O)O,train,5,0,1,9286
neg,NEG-C011011,Cc1cc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)c(C)n1-c1ccc(C(=O)O)cc1,train,8,0,1,347978
neg,NEG-C011012,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,train,13,0,1,329564
neg,NEG-C011013,Cc1cc(/C=N/NC(=O)c2ccncc2)c(C)n1-c1sc2c(c1C#N)CCCC2,train,5,0,1,333082
neg,NEG-C011015,Cc1cc(=O)[nH]c(C)c1C(=O)O,train,5,0,1,438963
neg,NEG-C011016,Cc1cc(=O)[nH]c(CNc2cc(CC(C)C)ncn2)n1,train,8,0,1,73922
neg,NEG-C011017,Cc1cc(=O)[nH]c(N2CCCC(NC(=O)OCC3CC3)C2)n1,train,5,0,1,111096
neg,NEG-C011019,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,train,8,0,1,510749
neg,NEG-C011020,Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)N3CCc4ccccc4C3)cc12,train,4,0,1,282519
neg,NEG-C011021,Cc1cc(=O)[nH]c2cc(NC(=O)C(CC(C)C)n3cccc3)ccc12,train,8,0,1,289504
neg,NEG-C011022,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,train,8,0,1,457927
neg,NEG-C011023,Cc1cc(=O)[nH]cc1C(=O)N1CCCC(c2ccc(F)cc2)CC1,train,5,0,1,255231
neg,NEG-C011025,Cc1cc(=O)c(C(=O)N2CCCC(c3nn[nH]n3)C2)nn1-c1ccccc1C(F)(F)F,train,6,0,1,245363
neg,NEG-C011027,Cc1cc(=O)c(OCC(=O)NCc2nnc3ccccn23)co1,train,8,0,1,88538
neg,NEG-C011028,Cc1cc(=O)c(OCC(=O)Nc2ccc3c(C)cc(=O)[nH]c3c2)co1,train,5,0,1,472278
neg,NEG-C011029,Cc1cc(=O)c(OCC(=O)Nc2ccc3nc(C(C)C)[nH]c3c2)co1,train,14,0,2,213926
neg,NEG-C011031,Cc1cc(=O)c(OCC(=O)Nc2ccccc2-c2nnn(C)n2)cn1C,train,5,0,1,173393
neg,NEG-C011033,Cc1cc(=O)c2c(O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(O)c7c(=O)cc(C)c8c1c2c(c34)c(c65)c78,train,5,0,1,404871
neg,NEG-C011034,Cc1cc(=O)c2c(O)c3c(O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3cc2o1,train,2,0,1,387553
neg,NEG-C011035,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C(C)(C)OC1OC(CO)C(O)C(O)C1O)C3,train,5,0,1,322393
neg,NEG-C011037,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,train,8,0,1,453732
neg,NEG-C011038,Cc1cc(=O)n(CC(=O)NCCOc2ccc(F)cc2)cn1,train,5,0,1,92915
neg,NEG-C011039,Cc1cc(=O)n(CC(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)cn1,train,8,0,1,245809
neg,NEG-C011041,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,train,5,0,1,522768
neg,NEG-C011044,Cc1cc(=O)n2ncnc2n1CC(=O)N/N=C/c1cccs1,train,13,0,1,38941
neg,NEG-C011045,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1,train,8,0,1,469241
neg,NEG-C011046,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,train,8,0,1,468707
neg,NEG-C011047,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(Cl)cc2Cl)[nH]1,train,5,0,1,238826
neg,NEG-C011048,Cc1cc(=O)nc(-n2ncc(C(=O)NC3CCCC3)c2C)[nH]1,train,8,0,1,103850
neg,NEG-C011049,Cc1cc(=O)nc(N2CCC(C(N)=O)(N3CCCCC3)CC2)[nH]1,train,4,0,1,153755
neg,NEG-C011051,Cc1cc(=O)nc(S)[nH]1,train,8,0,1,427653
neg,NEG-C011053,Cc1cc(=O)nc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]1,train,8,0,1,59611
neg,NEG-C011056,Cc1cc(=O)nc(SCCOc2ccc(C(C)(C)C)cc2)[nH]1,train,8,0,1,186548
neg,NEG-C011058,Cc1cc(=O)oc(C)c1C(=O)O,train,8,0,1,438584
neg,NEG-C011060,Cc1cc(=O)oc2c(C)c3oc(C(=O)c4ccccc4)c(C)c3cc12,train,5,0,1,303829
neg,NEG-C011061,Cc1cc(=O)oc2c(CN(CC(=O)O)CC(=O)O)c(O)ccc12,train,5,0,1,91785
neg,NEG-C011062,Cc1cc(=O)oc2c(CN[C@@H](CC(C)C)C(=O)O)c(O)ccc12,train,5,0,1,525863
neg,NEG-C011063,Cc1cc(=O)oc2c(O)c(O)ccc12,train,5,0,1,8702
neg,NEG-C011064,Cc1cc(=O)oc2c([N+](=O)[O-])c(O)ccc12,train,4,0,1,7531
neg,NEG-C011065,Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)c12)OC(C)(C)CC3,train,4,0,1,386082
neg,NEG-C011066,Cc1cc(=O)oc2cc(NC(=O)C(C)Oc3ccccc3)ccc12,train,8,0,1,244376
neg,NEG-C011067,Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3C(=O)CN)ccc12,train,8,0,1,176311
neg,NEG-C011068,Cc1cc(=O)oc2cc(NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc3ccccc3)ccc12,train,5,0,1,399111
neg,NEG-C011069,Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)OCc3ccccc3)ccc12,train,5,0,1,399690
neg,NEG-C011072,Cc1cc(=O)oc2cc(O)cc(O)c12,train,5,0,1,8674
neg,NEG-C011073,Cc1cc(=O)oc2cc(O)ccc12,train,19,0,1,8602
neg,NEG-C011074,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,train,8,0,1,493578
neg,NEG-C011077,Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12,train,4,0,1,10014
neg,NEG-C011078,Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12,train,5,0,1,129254
neg,NEG-C011079,Cc1cc(=O)oc2ccc(O)cc12,train,5,0,1,8597
neg,NEG-C011081,Cc1cc(Br)cc(C)c1NC(=O)Cn1nc(-c2ccccc2)oc1=S,train,5,0,1,202810
neg,NEG-C011082,Cc1cc(Br)ccc1CC(=O)NS(=O)(=O)c1cccc(-c2nnco2)c1,train,8,0,1,465706
neg,NEG-C011084,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc(Cc2ccccc2)[nH]n1,train,8,0,1,309967
neg,NEG-C011085,Cc1cc(Br)ccc1NC(=O)Nc1c[nH]c2ccccc12,train,5,0,1,119709
neg,NEG-C011086,Cc1cc(Br)ccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,train,5,0,1,533268
neg,NEG-C011087,Cc1cc(Br)ccc1NS(=O)(=O)c1ccccc1,train,5,0,1,506924
neg,NEG-C011088,Cc1cc(Br)ccc1OCC(=O)NNC(=O)c1ccc(NC(=O)C2CC2)cc1,train,8,0,1,281125
neg,NEG-C011090,Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br,train,10,0,1,274289
neg,NEG-C011091,Cc1cc(C#N)ccc1C(=O)N1CCC(Cc2nc3ccccc3[nH]2)CC1,train,8,0,1,334434
neg,NEG-C011095,Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccco2)n[nH]1,train,5,0,1,157153
neg,NEG-C011098,Cc1cc(C(=O)N2CC(S(=O)(=O)c3ccc(F)cc3)C2)no1,train,5,0,1,59418
neg,NEG-C011104,Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)c(C)[nH]1,train,5,0,1,290130
neg,NEG-C011107,Cc1cc(C(=O)N2CCCC(C(=O)O)C2)ccc1F,train,8,0,1,66194
neg,NEG-C011108,Cc1cc(C(=O)N2CCCCC2C(=O)O)n(C)n1,train,8,0,1,30387
neg,NEG-C011109,Cc1cc(C(=O)N2CCCC[C@@H]2C(=O)O)n(C)n1,train,8,0,1,30403
neg,NEG-C011112,Cc1cc(C(=O)N2CCCc3cnc(N4CCOCC4)nc32)no1,train,2,0,1,140260
neg,NEG-C011113,Cc1cc(C(=O)N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)ncc1F,train,8,0,1,130171
neg,NEG-C011114,Cc1cc(C(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)n[nH]1,train,5,0,1,92007
neg,NEG-C011115,Cc1cc(C(=O)N2CCOc3ccccc3C2C(=O)O)ncn1,train,5,0,1,124352
neg,NEG-C011116,Cc1cc(C(=O)N2CC[C@](O)(c3ccccc3)[C@H](N3CCCC3)C2)n[nH]1,train,4,0,1,296822
neg,NEG-C011120,Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C,train,5,0,1,399643
neg,NEG-C011121,Cc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)nn1C,train,5,0,1,12779
neg,NEG-C011122,Cc1cc(C(=O)NC(C)(C)C)cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)n1,train,7,0,1,410358
neg,NEG-C011125,Cc1cc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)n[nH]1,train,8,0,1,128163
neg,NEG-C011126,Cc1cc(C(=O)NC2(C(=O)O)CCSC2)c(C)o1,train,8,0,1,28549
neg,NEG-C011127,Cc1cc(C(=O)NC2C3CCOC3C23CCC3)nc2[nH]c(=O)[nH]c(=O)c12,train,6,0,1,219293
neg,NEG-C011130,Cc1cc(C(=O)NC2CCC(C(=O)O)CC2)n[nH]1,train,7,0,1,30282
neg,NEG-C011131,Cc1cc(C(=O)NC2CCCOCC2)cc(S(N)(=O)=O)c1C,train,5,0,1,110593
neg,NEG-C011132,Cc1cc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)c(C)o1,train,8,0,1,126139
neg,NEG-C011134,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,train,5,0,1,507108
neg,NEG-C011136,Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)c1ccc2[nH]ncc2n1,train,7,0,1,257102
neg,NEG-C011137,Cc1cc(C(=O)NCC(Cc2ccccc2)C(=O)O)ncn1,train,8,0,1,130907
neg,NEG-C011139,Cc1cc(C(=O)NCC(O)CN2CCCC2=O)oc1Br,train,5,0,1,46346
neg,NEG-C011140,Cc1cc(C(=O)NCC(O)c2ccc(-c3cccs3)s2)c(C)o1,train,5,0,1,169588
neg,NEG-C011141,Cc1cc(C(=O)NCC(O)c2ccc(-c3ccsc3)cc2)c(C)o1,train,5,0,1,250742
neg,NEG-C011142,Cc1cc(C(=O)NCC(O)c2ccnn2C)ccc1N1CCOCC1,train,5,0,1,231532
neg,NEG-C011144,Cc1cc(C(=O)NCC2(O)CCCc3sccc32)c(C)o1,train,5,0,1,140708
neg,NEG-C011145,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,train,5,0,1,452733
neg,NEG-C011146,Cc1cc(C(=O)NCC2CCN(CC(F)(F)F)C2)n[nH]1,train,5,0,1,30170
neg,NEG-C011147,Cc1cc(C(=O)NCCC(CCO)c2cccs2)c(C)o1,train,2,0,1,147250
neg,NEG-C011148,Cc1cc(C(=O)NCCCCC(N)=O)ccc1O,train,5,0,1,48799
neg,NEG-C011149,Cc1cc(C(=O)NCCOc2ccccc2-c2ccccc2)n[nH]1,train,5,0,1,249013
neg,NEG-C011150,Cc1cc(C(=O)NCCc2c[nH]c3ccccc23)c2c(=O)n(C)c(=O)n(C)c2n1,train,8,0,1,311676
neg,NEG-C011151,Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)no1,train,8,0,1,43690
neg,NEG-C011152,Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1,train,5,0,1,525080
neg,NEG-C011153,Cc1cc(C(=O)NCc2cc(-c3ccncc3)nn2C)c(C)o1,train,8,0,1,172150
neg,NEG-C011154,Cc1cc(C(=O)NCc2ccc(-n3ccnc3)nc2)sc1C,train,8,0,1,128549
neg,NEG-C011155,Cc1cc(C(=O)NCc2ccc(Cl)cc2)n(-c2ccccc2)n1,train,7,0,1,203060
neg,NEG-C011156,Cc1cc(C(=O)NCc2cccc(N3CCOCC3)n2)cnn1,train,5,0,1,139900
neg,NEG-C011157,Cc1cc(C(=O)NCc2cccnc2-c2ccsc2)n(C)n1,train,8,0,1,128701
neg,NEG-C011158,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,train,8,0,1,523229
neg,NEG-C011162,Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O,train,8,0,1,462267
neg,NEG-C011163,Cc1cc(C(=O)N[C@@H](C)C(=O)O)c(Cl)cc1F,train,6,0,1,11196
neg,NEG-C011164,Cc1cc(C(=O)N[C@H](C)c2ccc(C(F)(F)F)nc2)n[nH]1,train,8,0,1,39893
neg,NEG-C011165,Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccnn2CC2CC2)c(Cl)cc1F,train,5,0,1,254781
neg,NEG-C011166,Cc1cc(C(=O)Nc2cc(C3CCOCC3)[nH]n2)cc(C)c1F,train,8,0,1,179252
neg,NEG-C011168,Cc1cc(C(=O)Nc2ccc(C(=O)N3CCC(C(=O)O)CC3)cc2)nn1C,train,3,0,1,260366
neg,NEG-C011169,Cc1cc(C(=O)Nc2ccc(C(N)=O)c(N3CCCCC3)c2)n(C)n1,train,8,0,1,229154
neg,NEG-C011170,Cc1cc(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)on1,train,5,0,1,198825
neg,NEG-C011171,Cc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c(C)o1,train,5,0,1,135165
neg,NEG-C011173,Cc1cc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c(C)[nH]1,train,5,0,1,456827
neg,NEG-C011177,Cc1cc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)n(C)n1,train,8,0,1,242007
neg,NEG-C011179,Cc1cc(C(=O)Nc2cccc(OCC(=O)O)c2)n(C)n1,train,5,0,1,64213
neg,NEG-C011180,Cc1cc(C(=O)Nc2cnn(CC(=O)O)c2)sc1C,train,8,0,1,25553
neg,NEG-C011182,Cc1cc(C(=O)Nc2nc3c(C)cccc3s2)nc(C2CC2)n1,train,3,0,1,165417
neg,NEG-C011183,Cc1cc(C(=O)Nc2nc3c(s2)CN(C)CC3)on1,train,3,0,1,26964
neg,NEG-C011184,Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1,train,5,0,1,387790
neg,NEG-C011187,Cc1cc(C(=O)O)[nH]c(=O)c1,train,8,0,1,433367
neg,NEG-C011189,Cc1cc(C(=O)O)c(C)nn1,train,4,0,1,433740
neg,NEG-C011190,Cc1cc(C(=O)O)c(F)c(S(=O)(=O)NCC2CCOCC2C)c1,train,5,0,1,105630
neg,NEG-C011191,Cc1cc(C(=O)O)c2[nH]ncc2c1,train,8,0,1,445199
neg,NEG-C011192,Cc1cc(C(=O)O)c2c(C(C)C)noc2n1,train,8,0,1,13234
neg,NEG-C011193,Cc1cc(C(=O)O)c2c(C)nn(C(C)(C)C)c2n1,train,8,0,1,46831
neg,NEG-C011196,Cc1cc(C(=O)O)c2ccccc2n1,train,5,0,1,448720
neg,NEG-C011197,Cc1cc(C(=O)O)c2cnn(C(C)C)c2n1,train,8,0,1,14331
neg,NEG-C011198,Cc1cc(C(=O)O)c2cnn(C)c2n1,train,8,0,1,446233
neg,NEG-C011199,Cc1cc(C(=O)O)c2cnn(C3CCCC3)c2n1,train,8,0,1,43378
neg,NEG-C011200,Cc1cc(C(=O)O)cc(=O)[nH]1,train,5,0,1,433389
neg,NEG-C011201,Cc1cc(C(=O)O)cc(S(=O)(=O)N(C)C)c1C,train,8,0,1,16973
neg,NEG-C011202,Cc1cc(C(=O)O)cc(S(=O)(=O)N(C)CC2CCCOC2)c1C,train,8,0,1,152147
neg,NEG-C011204,Cc1cc(C(=O)O)ccc1-n1cncn1,train,5,0,1,9276
neg,NEG-C011205,Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1,train,8,0,1,465882
neg,NEG-C011207,Cc1cc(C(=O)O)ccc1S(=O)(=O)N1CCS(=O)(=O)CC1,train,5,0,1,28691
neg,NEG-C011208,Cc1cc(C(=O)O)ccc1S(=O)(=O)NC(C)c1c(C)noc1C,train,8,0,1,99764
neg,NEG-C011209,Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1,train,8,0,1,514733
neg,NEG-C011210,Cc1cc(C(=O)O)n(C(F)F)n1,train,5,0,1,429761
neg,NEG-C011211,Cc1cc(C(=O)O)n2nc(C(F)(F)F)cc2n1,train,5,0,1,444067
neg,NEG-C011212,Cc1cc(C(=O)O)n[nH]1,train,4,0,1,557191
neg,NEG-C011213,Cc1cc(C(=O)O)nc(C(F)(F)F)n1,train,8,0,1,432425
neg,NEG-C011214,Cc1cc(C(=O)O)nc(N2CCCC(C(=O)c3ccccn3)C2)n1,train,4,0,1,172524
neg,NEG-C011215,Cc1cc(C(=O)O)nn1C(F)F,train,5,0,1,429774
neg,NEG-C011217,Cc1cc(C(=O)Oc2c(C)cc(C(=O)O)c(O)c2C)c(O)c(C)c1O,train,8,0,1,212149
neg,NEG-C011218,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(Cl)ccc1O,train,7,0,1,327996
neg,NEG-C011220,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12,train,8,0,1,475716
neg,NEG-C011221,Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CC(=O)Nc2ccccc21,train,5,0,1,292525
neg,NEG-C011223,Cc1cc(C(F)(F)F)c2cc(C(=O)O)oc2n1,train,8,0,1,6518
neg,NEG-C011224,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCCOCC1,train,7,0,1,510527
neg,NEG-C011226,Cc1cc(C(F)(F)F)n2nc(C(=O)O)c(Cl)c2n1,train,8,0,1,443756
neg,NEG-C011227,Cc1cc(C(F)(F)F)nc(C(=O)NCC2(C(=O)O)CC2)n1,train,8,0,1,23585
neg,NEG-C011228,Cc1cc(C(F)(F)F)nc(N2CCC(c3ncc[nH]3)CC2)n1,train,10,0,1,65828
neg,NEG-C011229,Cc1cc(C(F)(F)F)nc(SCc2nc3ccccc3[nH]2)n1,train,8,0,1,56436
neg,NEG-C011230,Cc1cc(C(F)(F)F)nn1CC(=O)NCc1cccs1,train,8,0,1,23606
neg,NEG-C011231,Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc2c(c1)OCO2,train,8,0,1,57651
neg,NEG-C011232,Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2,train,6,0,1,288932
neg,NEG-C011233,Cc1cc(C(F)(F)F)nn1CC(=O)O,train,8,0,1,433169
neg,NEG-C011234,Cc1cc(C(F)(F)F)nn1CC(C)C(=O)O,train,5,0,1,439968
neg,NEG-C011235,Cc1cc(C(F)(F)F)nn1CCC(=O)Nc1nccs1,train,16,0,1,11479
neg,NEG-C011238,Cc1cc(C(F)F)n(CC(=O)O)n1,train,5,0,1,433648
neg,NEG-C011239,Cc1cc(C(F)F)n2ncc(C(=O)O)c2n1,train,3,0,1,444525
neg,NEG-C011240,Cc1cc(C(F)F)nc2sc(C(=O)Nc3ccc4c(c3)OCO4)c(N)c12,train,5,0,1,157667
neg,NEG-C011241,Cc1cc(C(F)F)nn1C(C)C(=O)O,train,8,0,1,501450
neg,NEG-C011242,Cc1cc(C(F)F)nn1CC(=O)Nc1cccc2ccccc12,train,8,0,1,161573
neg,NEG-C011244,Cc1cc(C(F)F)nn1CC(=O)O,train,8,0,1,433658
neg,NEG-C011245,Cc1cc(C(N)=O)c(NC(=S)NC(=O)c2ccccc2)s1,train,8,0,1,59544
neg,NEG-C011246,Cc1cc(C)c(-c2c(O)[nH]c3c(c2=O)C(=O)CC(C)(C)C3)c(C)c1,train,4,0,1,291110
neg,NEG-C011247,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1,train,4,0,1,541974
neg,NEG-C011248,Cc1cc(C)c(-c2c(O)c3cnn(-c4ccccc4)c3[nH]c2=O)c(C)c1,train,6,0,1,307030
neg,NEG-C011249,Cc1cc(C)c(-c2cc(NC(=O)C3CCOC3)n[nH]2)cc1C,train,8,0,1,182863
neg,NEG-C011251,Cc1cc(C)c(-c2n[nH]c(C)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1,train,4,0,1,365639
neg,NEG-C011252,Cc1cc(C)c(-c2nnc(NC(=O)C(C)(C)C)s2)c(C)c1,train,9,0,1,146098
neg,NEG-C011253,Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2nccs2)c(C)c1,train,5,0,1,94637
neg,NEG-C011254,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1,train,3,0,1,512853
neg,NEG-C011260,Cc1cc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)o1,train,5,0,1,47795
neg,NEG-C011261,Cc1cc(C)c(C(=O)N2CCC(CC(=O)NC(c3cccs3)C(C)C)CC2)[nH]1,train,5,0,1,345692
neg,NEG-C011262,Cc1cc(C)c(C(=O)N2CCC(CC(=O)NCc3ccc4c(c3)OCO4)CC2)[nH]1,train,8,0,1,342211
neg,NEG-C011264,Cc1cc(C)c(C(=O)N2CCCCC2C(=O)O)o1,train,8,0,1,47787
neg,NEG-C011265,Cc1cc(C)c(C(=O)N2CCCC[C@@H]2C(=O)O)o1,train,5,0,1,47800
neg,NEG-C011266,Cc1cc(C)c(C(=O)NCCc2c[nH]c3ccc(F)cc23)c(=O)[nH]1,train,8,0,1,209530
neg,NEG-C011267,Cc1cc(C)c(C(=O)NCCc2nc3ccccc3n2C)c(=O)[nH]1,train,5,0,1,218656
neg,NEG-C011268,Cc1cc(C)c(C(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)c(=O)[nH]1,train,5,0,1,211730
neg,NEG-C011269,Cc1cc(C)c(C(=O)NC[C@H]2CC[C@@H](c3n[nH]c(C)n3)O2)[nH]1,train,8,0,1,109029
neg,NEG-C011270,Cc1cc(C)c(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c(=O)[nH]1,train,8,0,1,124389
neg,NEG-C011271,Cc1cc(C)c(C(=O)P(=O)(O)c2ccccc2)c(C)c1,train,8,0,1,133031
neg,NEG-C011275,Cc1cc(C)c(C)c(S(=O)(=O)NC2CN(c3cnccn3)C2)c1C,train,8,0,1,188228
neg,NEG-C011276,Cc1cc(C)c(C)c(S(=O)(=O)NCCCn2ccnc2)c1C,train,8,0,1,150478
neg,NEG-C011277,Cc1cc(C)c(C)c(S(=O)(=O)NCCN(CCO)S(=O)(=O)c2c(C)c(C)cc(C)c2C)c1C,train,8,0,1,372451
neg,NEG-C011278,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccn3)cc2)c1C,train,6,0,1,354925
neg,NEG-C011279,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(Cl)cn2)c1C,train,8,0,1,95099
neg,NEG-C011281,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,train,8,0,1,524055
neg,NEG-C011282,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,train,8,0,1,533998
neg,NEG-C011283,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnn(C3CCOC3)c2)c1C,train,5,0,1,190380
neg,NEG-C011284,Cc1cc(C)c(CNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c(=O)[nH]1,train,8,0,1,188349
neg,NEG-C011285,Cc1cc(C)c(CNc2nc(C(C)(C)C)ns2)c(=O)[nH]1,train,5,0,1,76025
neg,NEG-C011287,Cc1cc(C)c(N2CC(C(=O)O)CC2=O)c(C)c1,train,8,0,1,70012
neg,NEG-C011288,Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)c(C)c1,train,8,0,1,388199
neg,NEG-C011289,Cc1cc(C)c(NC(=O)CC2SC(Nc3ccc(C)c(C)c3)=NC2=O)c(C)c1,train,5,0,1,339380
neg,NEG-C011290,Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br,train,16,0,1,101804
neg,NEG-C011291,Cc1cc(C)c(NC(=O)CN2C(=O)CSC(C)C2=O)c(C)c1,train,8,0,1,142596
neg,NEG-C011292,Cc1cc(C)c(NC(=O)CSCc2nc3ccccc3[nH]2)c(C)c1,train,8,0,1,256677
neg,NEG-C011293,Cc1cc(C)c(NC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCCC3)c(C)c1,train,5,0,1,378881
neg,NEG-C011296,Cc1cc(C)c(NC(=O)[C@H]2C[C@@H]2c2ccccc2C)c(C)n1,train,5,0,1,258713
neg,NEG-C011298,Cc1cc(C)c(NC(=O)c2ccc(-n3cccn3)nc2)c(C)c1,train,10,0,2,211353
neg,NEG-C011299,Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1,train,8,0,1,280517
neg,NEG-C011301,Cc1cc(C)c(S(=O)(=O)N(C)C2CCOC2)c(C)c1CC(=O)O,train,5,0,1,152142
neg,NEG-C011302,Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)Nc3ccccc3F)C2)c(C)c1,train,8,0,1,319627
neg,NEG-C011304,Cc1cc(C)c(S(=O)(=O)NCC(C)(O)Cc2ccco2)cc1C,train,8,0,1,526326
neg,NEG-C011305,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,train,3,0,1,521165
neg,NEG-C011306,Cc1cc(C)c(S(=O)(=O)NCC(O)Cc2ccccc2)cc1C,train,8,0,1,229756
neg,NEG-C011307,Cc1cc(C)c(S(=O)(=O)NCC2(O)CCCc3sccc32)cc1C,train,5,0,1,229810
neg,NEG-C011309,Cc1cc(C)c(S(=O)(=O)Nc2c(C(F)F)n[nH]c2C)c(C)c1,train,8,0,1,68120
neg,NEG-C011311,Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c(C)c1,train,8,0,1,474546
neg,NEG-C011313,Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1,train,8,0,1,126322
neg,NEG-C011314,Cc1cc(C)c(S(=O)(=O)Nc2cccc3ccccc23)c(C)c1,train,4,0,1,250555
neg,NEG-C011316,Cc1cc(C)c(S(=O)(=O)Nc2ncn[nH]2)c(C)c1,train,8,0,1,15978
neg,NEG-C011317,Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2ccccc23)c(C)c1,train,8,0,1,355243
neg,NEG-C011318,Cc1cc(C)c2[nH]c(=O)c(-c3[nH]cnc3-c3ccccc3)cc2c1,train,4,0,1,276600
neg,NEG-C011319,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,train,8,0,1,493877
neg,NEG-C011322,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,train,5,0,1,549278
neg,NEG-C011324,Cc1cc(C)c2c(N)c(C(=O)Nc3cccc(O)c3)sc2n1,train,5,0,1,124065
neg,NEG-C011325,Cc1cc(C)c2c(N)c(C(=O)Nc3nccs3)sc2n1,train,5,0,1,38889
neg,NEG-C011326,Cc1cc(C)c2c(OCC(=O)O)nn(C)c2n1,train,5,0,1,14461
neg,NEG-C011327,Cc1cc(C)c2c(c1)N(CC(=O)N1c3ccc(S(N)(=O)=O)cc3CC1C)CCC2,train,5,0,1,342088
neg,NEG-C011328,Cc1cc(C)c2c(n1)sc1c(=O)n(-c3ccccc3)c(=O)[nH]c12,train,5,0,1,158009
neg,NEG-C011329,Cc1cc(C)c2c3c(oc2n1)C(=O)N(c1cccc(Cl)c1)CC(=O)N3,train,8,0,1,199836
neg,NEG-C011330,Cc1cc(C)c2cc(C(=O)N3CCC(n4ncc(C(=O)O)c4C)CC3)[nH]c2c1,train,8,0,1,318367
neg,NEG-C011332,Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccnc4)c3)nc2c1,train,5,0,1,329484
neg,NEG-C011333,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,train,8,0,1,463603
neg,NEG-C011334,Cc1cc(C)c2sc(NC(=O)COc3ccccc3)nc2n1,train,4,0,1,124070
neg,NEG-C011336,Cc1cc(C)cc(-c2cc(NC(=O)c3ccc(NC(N)=O)cc3)n[nH]2)c1,train,4,0,1,250159
neg,NEG-C011337,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,train,8,0,1,470024
neg,NEG-C011339,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3cccc(C4(C)NC(=O)NC4=O)c3)C2)c1,train,8,0,1,387257
neg,NEG-C011340,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)O)C2)c1,train,6,0,1,104602
neg,NEG-C011341,Cc1cc(C)cc(C(=O)N2CCCCC2C(=O)O)c1,train,8,0,1,104610
neg,NEG-C011342,Cc1cc(C)cc(C(=O)NCC(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)c1,train,8,0,1,355089
neg,NEG-C011344,Cc1cc(C)cc(C(=O)NCC(=O)O)c1,train,8,0,1,14873
neg,NEG-C011345,Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1,train,8,0,1,110531
neg,NEG-C011346,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1,train,6,0,1,485711
neg,NEG-C011347,Cc1cc(C)cc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c1,train,4,0,1,286914
neg,NEG-C011348,Cc1cc(C)cc(C(=O)Nc2ccccc2-c2ncn[nH]2)c1,train,8,0,1,165026
neg,NEG-C011349,Cc1cc(C)cc(C(C)NS(=O)(=O)c2cn(C)cn2)c1,train,5,0,1,73457
neg,NEG-C011350,Cc1cc(C)cc(C(O)CNC(=O)C2(c3ccc(F)cc3)CCOCC2)c1,train,5,0,1,340722
neg,NEG-C011351,Cc1cc(C)cc(C2(C(=O)Nc3nnc(C(F)(F)F)s3)CC2)c1,train,8,0,1,87538
neg,NEG-C011352,Cc1cc(C)cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1,train,5,0,1,152032
neg,NEG-C011353,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,train,8,0,1,517411
neg,NEG-C011354,Cc1cc(C)cc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1,train,8,0,1,110381
neg,NEG-C011355,Cc1cc(C)cc(NC(=O)CCC(=O)Nc2cc(C)cc(C)c2)c1,train,5,0,1,292325
neg,NEG-C011356,Cc1cc(C)cc(NC(=O)CCn2c(=O)oc3ccccc32)c1,train,8,0,1,210217
neg,NEG-C011358,Cc1cc(C)cc(NC(=O)CN2CCC(c3cc(=O)[nH]c(=O)[nH]3)C2)c1,train,8,0,1,225654
neg,NEG-C011360,Cc1cc(C)cc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,train,5,0,1,207193
neg,NEG-C011361,Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1,train,15,0,1,291258
neg,NEG-C011362,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,train,8,0,1,523195
neg,NEG-C011363,Cc1cc(C)cc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1,train,8,0,1,203557
neg,NEG-C011365,Cc1cc(C)cc(NC(=O)Cn2cnc3ccccc3c2=O)c1,train,5,0,1,206913
neg,NEG-C011366,Cc1cc(C)cc(NC(=O)N(C)C2CN(c3ccc(C)nn3)C2)c1,train,5,0,1,229018
neg,NEG-C011369,Cc1cc(C)cc(NC(=O)c2ccc(-n3cnnn3)cc2Cl)c1,train,8,0,1,120145
neg,NEG-C011371,Cc1cc(C)cc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCSCC2)c1,train,5,0,1,188768
neg,NEG-C011373,Cc1cc(C)cc(NC(N)=Nc2ccccc2C(F)(F)F)c1,train,8,0,1,126098
neg,NEG-C011374,Cc1cc(C)cc(NS(=O)(=O)c2c[nH]c3ncccc23)c1,train,8,0,1,90535
neg,NEG-C011375,Cc1cc(C)cc(NS(=O)(=O)c2cc(-c3nc(C)cs3)sc2C)c1,train,8,0,1,171435
neg,NEG-C011376,Cc1cc(C)cc(NS(=O)(=O)c2ccc(-c3c(C)noc3C)cc2)c1,train,8,0,1,252881
neg,NEG-C011377,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1,train,5,0,1,486117
neg,NEG-C011378,Cc1cc(C)cc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)c1,train,8,0,1,506969
neg,NEG-C011379,Cc1cc(C)cc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3cnccn23)c1,train,4,0,1,366574
neg,NEG-C011380,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,train,13,0,1,463298
neg,NEG-C011382,Cc1cc(C)cc(OCC(=O)N/N=C/c2cnc3ccccc3n2)c1,train,10,0,2,247010
neg,NEG-C011383,Cc1cc(C)cc(OCC(=O)Nc2nonc2NC(=O)COc2cc(C)cc(C)c2)c1,train,8,0,1,338358
neg,NEG-C011385,Cc1cc(C)cc(OCCNS(=O)(=O)c2cccs2)c1,train,1,0,1,70229
neg,NEG-C011386,Cc1cc(C)n(-c2cc(N3CC(C(=O)NCCc4ccc(F)cc4)C3)ncn2)n1,train,5,0,1,315388
neg,NEG-C011387,Cc1cc(C)n(-c2cc(NCCNC(=O)c3ccco3)nc(C)n2)n1,train,5,0,1,181671
neg,NEG-C011389,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccc(C(F)(F)F)c3)n2)n1,train,8,0,1,245306
neg,NEG-C011390,Cc1cc(C)n(-c2ccc(C(=O)NCc3cc(F)cc(F)c3)cn2)n1,train,8,0,1,203472
neg,NEG-C011393,Cc1cc(C)n(-c2ccc(C(=O)O)cn2)n1,train,8,0,1,11599
neg,NEG-C011394,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1,train,6,0,1,447648
neg,NEG-C011396,Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(C)C3)cc2F)n1,train,5,0,1,182674
neg,NEG-C011397,Cc1cc(C)n(-c2ccc(NC(=O)N3CCSCC3)cc2F)n1,train,8,0,1,137530
neg,NEG-C011398,Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cn2)n1,train,8,0,1,279794
neg,NEG-C011399,Cc1cc(C)n(-c2ccc(NC(=O)c3[nH]nc4ncccc34)cc2)n1,train,5,0,1,204993
neg,NEG-C011403,Cc1cc(C)n(C(CNC(=O)Nc2cccs2)c2ccco2)n1,train,8,0,1,135540
neg,NEG-C011404,Cc1cc(C)n(C(CNC(=O)c2ccc(C(F)(F)F)nc2)c2ccsc2)n1,train,9,0,1,206229
neg,NEG-C011408,Cc1cc(C)n(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c1C#N,train,8,0,1,159224
neg,NEG-C011409,Cc1cc(C)n(CC(C)NS(=O)(=O)c2ccc(Cl)cc2)n1,train,5,0,1,70806
neg,NEG-C011410,Cc1cc(C)n(CCC(=O)N/N=C/c2c[nH]c3ccccc23)n1,train,8,0,1,176893
neg,NEG-C011411,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,train,5,0,1,531826
neg,NEG-C011412,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,train,8,0,1,454008
neg,NEG-C011413,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1,train,5,0,1,518324
neg,NEG-C011414,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,train,8,0,1,518823
neg,NEG-C011415,Cc1cc(C)n(CCNS(=O)(=O)Cc2cccc(F)c2)n1,train,5,0,1,71230
neg,NEG-C011416,Cc1cc(C)n(Cc2ccc(C(=O)Nc3cccc(Br)c3)o2)n1,train,5,0,1,163159
neg,NEG-C011417,Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1,train,2,0,1,13246
neg,NEG-C011418,Cc1cc(C)n(Cc2cccc(C(=O)N/N=C/c3cccnc3)c2)n1,train,8,0,1,250079
neg,NEG-C011420,Cc1cc(C)n(Cc2cccc(C(=O)O)c2)n1,train,4,0,1,41984
neg,NEG-C011421,Cc1cc(C)n(Cc2csc(C(=O)O)c2)n1,train,4,0,1,13115
neg,NEG-C011423,Cc1cc(C)n2c(Nc3ccccc3)c(-c3ccccc3)nc2n1,train,5,0,1,278129
neg,NEG-C011425,Cc1cc(C)n2nc(C(=O)N(C)CC(=O)O)nc2n1,train,5,0,1,14543
neg,NEG-C011426,Cc1cc(C)n2nc(C(=O)Nc3ccccc3C(F)(F)F)cc2n1,train,3,0,1,119039
neg,NEG-C011427,Cc1cc(C)n2nc(SCC(=O)N/N=C/c3cccnc3)nc2n1,train,8,0,1,91441
neg,NEG-C011429,Cc1cc(C)n2nc(SCc3ccccc3C(=O)O)nc2n1,train,5,0,1,88325
neg,NEG-C011431,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1,train,5,0,1,529204
neg,NEG-C011432,Cc1cc(C)nc(C(=O)NC2CC(CC(=O)O)C2)c1,train,4,0,1,71537
neg,NEG-C011433,Cc1cc(C)nc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)n1,train,4,0,1,64126
neg,NEG-C011434,Cc1cc(C)nc(N(C)NC(=S)NC(=O)c2ccccc2)n1,train,10,0,1,97531
neg,NEG-C011435,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCc2nc3ccccc3[nH]2)n1,train,5,0,1,354016
neg,NEG-C011436,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1,train,5,0,1,485906
neg,NEG-C011439,Cc1cc(C)nc(SCC(=O)N/N=C/c2cccc(O)c2)n1,train,8,0,1,94157
neg,NEG-C011441,Cc1cc(C)nc(SCC(=O)Nc2oc(C)c(C)c2C#N)n1,train,6,0,2,94081
neg,NEG-C011442,Cc1cc(C)nc(SCc2ccc(C(=O)NCCc3c[nH]c4ccccc34)o2)n1,train,8,0,1,334478
neg,NEG-C011443,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)n1,train,8,0,1,212749
neg,NEG-C011444,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1,train,7,0,1,468118
neg,NEG-C011446,Cc1cc(C2=NO[C@@](c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=O)NCC(F)(F)F,train,5,0,1,273934
neg,NEG-C011447,Cc1cc(C2CCCN(C(=O)Cn3cc(C(N)=O)c4ccccc43)C2)n[nH]1,train,8,0,1,290408
neg,NEG-C011448,Cc1cc(C2CCCN(C(=O)NCCc3ccco3)C2)n[nH]1,train,4,0,1,148875
neg,NEG-C011449,Cc1cc(C2CCCN2S(=O)(=O)c2ccccc2C(=O)O)on1,train,8,0,1,93860
neg,NEG-C011450,Cc1cc(CC(=O)N[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)n(C)n1,train,5,0,1,147812
neg,NEG-C011452,Cc1cc(CC(C)NC(=O)N2CCC(O)(C(F)(F)F)CC2)n[nH]1,train,8,0,1,76530
neg,NEG-C011453,Cc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1,train,8,0,1,414132
neg,NEG-C011454,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,train,5,0,1,477052
neg,NEG-C011456,Cc1cc(CNC(=O)C(C)Oc2cccc(Cl)c2)ncn1,train,13,0,2,92065
neg,NEG-C011457,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1,train,8,0,1,513646
neg,NEG-C011458,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1,train,4,0,1,518589
neg,NEG-C011459,Cc1cc(CNC(=O)Nc2ccc(C(N)=O)cc2)n(C)n1,train,6,0,1,69684
neg,NEG-C011460,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,train,3,0,1,462134
neg,NEG-C011461,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,train,8,0,1,513125
neg,NEG-C011462,Cc1cc(CNC(=O)c2cc3ccccc3[nH]2)n[nH]1,train,5,0,1,61820
neg,NEG-C011463,Cc1cc(CNC(=O)c2cncc(C(=O)NCc3ccc(F)c(C)c3)c2)ccc1F,train,4,0,1,349715
neg,NEG-C011464,Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C,train,5,0,1,414902
neg,NEG-C011465,Cc1cc(CNc2nnc(C(F)F)o2)cc(N2CCCC2)n1,train,5,0,1,68164
neg,NEG-C011466,Cc1cc(CO)c(O)c(C(=O)CC2CC(=O)NC(=O)C2)c1,train,8,0,1,97945
neg,NEG-C011469,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1,train,5,0,1,455233
neg,NEG-C011471,Cc1cc(Cl)c(Cl)cc1S(=O)(=O)NC1CCCCC1,train,4,0,1,46435
neg,NEG-C011472,Cc1cc(Cl)c(Cl)cc1S(=O)(=O)NCc1ccco1,train,8,0,1,22210
neg,NEG-C011474,Cc1cc(Cl)cc2cc(C(=O)N3Cc4cnn(C)c4C3)[nH]c12,train,8,0,1,122636
neg,NEG-C011475,Cc1cc(Cl)cc2sc(NC(=O)c3cccs3)nc12,train,8,0,1,54733
neg,NEG-C011476,Cc1cc(Cl)cc2sc(NCCCn3ccnc3)nc12,train,8,0,1,63257
neg,NEG-C011479,Cc1cc(Cl)ccc1C(=O)NCc1ccc(C(=O)O)o1,train,5,0,1,57528
neg,NEG-C011480,Cc1cc(Cl)ccc1N(CC(=O)NN=C1CCCCCC1)S(=O)(=O)c1ccccc1,train,5,0,1,490606
neg,NEG-C011481,Cc1cc(Cl)ccc1NC(=O)CN1C(=O)c2cccc3cccc1c23,train,5,0,1,274402
neg,NEG-C011482,Cc1cc(Cl)ccc1NC(=S)N1CCN(c2ncccn2)CC1,train,5,0,1,133595
neg,NEG-C011483,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1nc(C)c(C)s1,train,5,0,1,95094
neg,NEG-C011486,Cc1cc(Cl)ccc1OCC(=O)Nc1ccc2ccccc2c1,train,5,0,1,241028
neg,NEG-C011488,Cc1cc(Cl)ccc1OCC(=O)O,train,5,0,1,446042
neg,NEG-C011489,Cc1cc(Cl)ccc1OCCCC(=O)NO,train,2,0,1,15509
neg,NEG-C011491,Cc1cc(Cl)ccc1OCc1nc(-c2ccc(NS(C)(=O)=O)cc2)no1,train,8,0,1,163448
neg,NEG-C011492,Cc1cc(Cl)ccc1OCc1nc(-c2nonc2N)no1,train,5,0,1,21650
neg,NEG-C011494,Cc1cc(Cl)ccc1S(=O)(=O)NCC1(C(=O)O)CCC1,train,6,0,1,507732
neg,NEG-C011495,Cc1cc(Cl)ccc1S(=O)(=O)Nc1cnn(CC(=O)O)c1,train,5,0,1,505345
neg,NEG-C011496,Cc1cc(Cn2c(=O)n(Cc3cnc(C)s3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1,train,8,0,1,356447
neg,NEG-C011497,Cc1cc(Cn2cnc3c2C[C@@H](C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C,train,5,0,1,554163
neg,NEG-C011498,Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1,train,5,0,1,365278
neg,NEG-C011500,Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O,train,5,0,1,544536
neg,NEG-C011501,Cc1cc(F)c(S(=O)(=O)NC(=O)C2(C)COC2)cc1F,train,8,0,1,25237
neg,NEG-C011503,Cc1cc(F)c(S(=O)(=O)Nc2nnc(C3CC3)o2)cc1F,train,8,0,1,22439
neg,NEG-C011505,Cc1cc(F)cc(-n2cc(C(=O)O)nn2)c1,train,5,0,1,7859
neg,NEG-C011506,Cc1cc(F)cc(C(=O)NC2(C(=O)O)CC2)c1,train,7,0,1,23762
neg,NEG-C011507,Cc1cc(F)cc(C(=O)NC2(C(=O)O)CCC2)c1,train,8,0,1,41828
neg,NEG-C011508,Cc1cc(F)cc(C)c1S(=O)(=O)NCC(=O)O,train,8,0,1,2559
neg,NEG-C011509,Cc1cc(F)cc(NC(=O)NC2CCN(CC(=O)O)CC2)c1,train,8,0,1,105585
neg,NEG-C011510,Cc1cc(F)cc(S(=O)(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)c1,train,8,0,1,68541
neg,NEG-C011512,Cc1cc(F)cc2[nH]c(C(=O)NC3(CCO)CC3)cc12,train,8,0,1,95675
neg,NEG-C011515,Cc1cc(F)ccc1C(=O)NC1(C(=O)O)CCOCC1,train,8,0,1,66281
neg,NEG-C011516,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O,train,5,0,1,507781
neg,NEG-C011517,Cc1cc(F)ccc1Cn1cc(C(C)(C)NS(C)(=O)=O)nn1,train,7,0,1,73304
neg,NEG-C011518,Cc1cc(F)ccc1N1C(=O)NC(Cc2ccccc2)C1=O,train,5,0,1,161854
neg,NEG-C011519,Cc1cc(F)ccc1NC(=O)c1ccc2nccn2c1,train,8,0,1,83672
neg,NEG-C011521,Cc1cc(F)ccc1S(=O)(=O)N1CCC(C)CC1C(=O)O,train,8,0,1,71400
neg,NEG-C011522,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1,train,4,0,1,464201
neg,NEG-C011523,Cc1cc(F)ccc1S(=O)(=O)NCC(C)(O)Cc1ccco1,train,8,0,1,98943
neg,NEG-C011524,Cc1cc(F)ccc1S(=O)(=O)NCC(O)c1cccn1C,train,8,0,1,68407
neg,NEG-C011525,Cc1cc(F)ccc1S(=O)(=O)NCC1(O)Cc2ccccc2C1,train,8,0,1,171260
neg,NEG-C011527,Cc1cc(F)ccc1S(=O)(=O)NCc1ccc(C(=O)O)o1,train,8,0,1,38401
neg,NEG-C011528,Cc1cc(F)ccc1S(=O)(=O)NCc1cccnc1-c1ccco1,train,5,0,1,161941
neg,NEG-C011529,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)C(C)(C)C)CC2,train,6,0,1,289030
neg,NEG-C011531,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C)C(=O)C(C)(C)CO2,train,8,0,1,255360
neg,NEG-C011532,Cc1cc(F)ccc1S(=O)(=O)Nc1cccc2ccccc12,train,7,0,1,159529
neg,NEG-C011533,Cc1cc(F)ccc1S(=O)(=O)Nc1ccn2nccc2c1,train,6,0,1,57852
neg,NEG-C011535,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O,train,8,0,1,448648
neg,NEG-C011536,Cc1cc(I)ccc1NC(=O)C1CC(O)CN1C(=O)Oc1ccccc1,train,8,0,1,248948
neg,NEG-C011537,Cc1cc(I)cnc1NC(=O)CSc1ccc(Cl)cc1,train,5,0,1,57204
neg,NEG-C011539,Cc1cc(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)n2nccc2n1,train,5,0,1,475117
neg,NEG-C011540,Cc1cc(N)nc(SCc2nnc(-c3ccc(F)cc3)o2)n1,train,5,0,1,57940
neg,NEG-C011541,Cc1cc(N2C(=O)NC(=O)C2(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(c1ccc(OC(F)(F)F)cc1)NC2=O,train,8,0,1,402793
neg,NEG-C011542,Cc1cc(N2CC(C(=O)O)CC2=O)ccc1F,train,8,0,1,23804
neg,NEG-C011543,Cc1cc(N2CC3C(=O)N(c4ccccc4)C(=O)C3C2)nc(C2CC2)n1,train,3,0,1,283137
neg,NEG-C011544,Cc1cc(N2CC3CN(c4ncnc5nc[nH]c45)CC3C2)ncn1,train,5,0,1,136189
neg,NEG-C011548,Cc1cc(N2CCCC(NC(=O)c3cnc4c(cnn4C(C)C)c3)C2=O)n(C)n1,train,5,0,1,295766
neg,NEG-C011549,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1,train,5,0,1,545485
neg,NEG-C011550,Cc1cc(N2CCN(C(=O)c3cn[nH]c3C(C)(C)C)CC2)nc(C(C)C)n1,train,5,0,1,301174
neg,NEG-C011551,Cc1cc(N2CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)CC2)nc(C(C)C)n1,train,8,0,1,325913
neg,NEG-C011552,Cc1cc(N2CCN(C(=O)c3nccc4ccccc34)CC2)nc2nncn12,train,5,0,1,280742
neg,NEG-C011553,Cc1cc(N2CCN([C@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)CC2)n(-c2ccccc2)n1,train,13,0,2,371889
neg,NEG-C011555,Cc1cc(N2CCN(c3ncnc4cc[nH]c34)CC2)n2nccc2n1,train,8,0,1,173524
neg,NEG-C011557,Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1,train,5,0,1,344768
neg,NEG-C011558,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCCCC3)cc12,train,3,0,1,322834
neg,NEG-C011559,Cc1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O,train,5,0,1,208009
neg,NEG-C011560,Cc1cc(N=Nc2ccc3c(c2)CCC(=O)N3)c(N)cc1O,train,8,0,1,127934
neg,NEG-C011561,Cc1cc(NC(=O)/C(C#N)=C(\O)C2CC2)ccc1C(F)(F)F,train,5,0,1,85619
neg,NEG-C011562,Cc1cc(NC(=O)C(C)N2CCCC(C(C)O)C2)ccc1Br,train,5,0,1,194031
neg,NEG-C011564,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,train,8,0,1,505369
neg,NEG-C011565,Cc1cc(NC(=O)C(c2ccccc2)c2ccccc2)n(C(C)C)n1,train,8,0,1,315531
neg,NEG-C011566,Cc1cc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n(-c2nc(=O)cc(C)[nH]2)n1,train,8,0,1,312432
neg,NEG-C011567,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,train,8,0,1,59650
neg,NEG-C011568,Cc1cc(NC(=O)C2CC=CC2)ccc1C(=O)O,train,7,0,1,64831
neg,NEG-C011569,Cc1cc(NC(=O)C2CCCC2)ccc1C(=O)O,train,8,0,1,69950
neg,NEG-C011571,Cc1cc(NC(=O)C2CCN(C3CC3)CC2)n(-c2ccccc2F)n1,train,1,0,1,261570
neg,NEG-C011572,Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)n(C(C)C)n1,train,8,0,1,189468
neg,NEG-C011573,Cc1cc(NC(=O)C2CCOCC2)ccc1C(=O)O,train,7,0,1,70243
neg,NEG-C011574,Cc1cc(NC(=O)C2c3ccccc3Oc3ccccc32)n(-c2nc(=O)c3c([nH]2)CCC3)n1,train,5,0,1,374192
neg,NEG-C011575,Cc1cc(NC(=O)CC(C)C)cc(-c2nc3ncccc3o2)c1O,train,3,0,1,213695
neg,NEG-C011576,Cc1cc(NC(=O)CCCS(=O)(=O)c2ccccc2)n(C(C)C)n1,train,8,0,1,190350
neg,NEG-C011578,Cc1cc(NC(=O)CN2C(=O)c3ccccc3C2=O)c2cc(Br)ccc2n1,train,8,0,1,273894
neg,NEG-C011579,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,train,5,0,1,535717
neg,NEG-C011584,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,train,8,0,1,507161
neg,NEG-C011586,Cc1cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C)no1,train,8,0,1,91354
neg,NEG-C011587,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3C)o2)no1,train,5,0,1,88496
neg,NEG-C011588,Cc1cc(NC(=O)CSc2nnc(Cc3ccccc3)o2)no1,train,5,0,1,88501
neg,NEG-C011589,Cc1cc(NC(=O)CSc2nnnn2-c2ccccc2F)no1,train,8,0,1,37087
neg,NEG-C011591,Cc1cc(NC(=O)Cc2ccc(F)cc2)n(-c2nc(=O)c(C)c(C)[nH]2)n1,train,8,0,1,209791
neg,NEG-C011592,Cc1cc(NC(=O)Cc2cccs2)ccc1Br,train,5,0,1,37783
neg,NEG-C011593,Cc1cc(NC(=O)Cn2cccnc2=O)ccc1F,train,5,0,1,38263
neg,NEG-C011595,Cc1cc(NC(=O)Cn2cnc3sc4c(c3c2=O)CCC4)no1,train,5,0,1,88432
neg,NEG-C011597,Cc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)no1,train,8,0,1,39944
neg,NEG-C011598,Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl,train,10,0,2,125541
neg,NEG-C011599,Cc1cc(NC(=O)Cn2nc3n(c2=O)CCCCC3)n(Cc2ccccc2)n1,train,5,0,1,293599
neg,NEG-C011600,Cc1cc(NC(=O)N2CCC(Cc3cnn(C)c3)C2)ccn1,train,5,0,1,146239
neg,NEG-C011603,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12,train,5,0,1,525060
neg,NEG-C011604,Cc1cc(NC(=O)N2CCOC(c3ccc(Cl)c(Cl)c3)C2)n(C)n1,train,5,0,1,133177
neg,NEG-C011605,Cc1cc(NC(=O)N2CCn3nc(C(F)(F)F)cc3C2)cc(C)n1,train,8,0,1,92675
neg,NEG-C011608,Cc1cc(NC(=O)NC2CC(C)(C)OC2(C)C)ccn1,train,5,0,1,112202
neg,NEG-C011609,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1,train,5,0,1,530090
neg,NEG-C011610,Cc1cc(NC(=O)NC2CC3(CCCC3)Oc3ccccc32)n(C)n1,train,8,0,1,264960
neg,NEG-C011612,Cc1cc(NC(=O)NCC2C[C@H]3COC[C@H]3O2)on1,train,8,0,1,30484
neg,NEG-C011615,Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccc2)n1,train,5,0,1,159147
neg,NEG-C011617,Cc1cc(NC(=O)Nc2ccccc2)ccc1NC(=O)c1ccccc1,train,8,0,1,306953
neg,NEG-C011619,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,train,8,0,1,484374
neg,NEG-C011620,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,train,8,0,1,481751
neg,NEG-C011621,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(Br)c2)no1,train,5,0,1,277052
neg,NEG-C011622,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2)no1,train,5,0,1,481746
neg,NEG-C011624,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Br)no1,train,5,0,1,277047
neg,NEG-C011626,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1,train,4,0,1,481761
neg,NEG-C011627,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)no1,train,5,0,1,207583
neg,NEG-C011629,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1,train,8,0,1,465592
neg,NEG-C011632,Cc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CCCC1=O,train,4,0,1,246562
neg,NEG-C011633,Cc1cc(NC(=O)c2ccc3nccn3n2)n(-c2ccccc2)n1,train,5,0,1,160320
neg,NEG-C011634,Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(-c2nc(=O)cc(C)[nH]2)n1,train,8,0,1,159338
neg,NEG-C011635,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1,train,6,0,1,542421
neg,NEG-C011636,Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1,train,2,0,1,402402
neg,NEG-C011637,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F,train,6,0,1,529529
neg,NEG-C011639,Cc1cc(NC(=O)c2ccccc2Cl)n(-c2nc(=O)c(C)c(C)[nH]2)n1,train,8,0,1,163570
neg,NEG-C011641,Cc1cc(NC(=O)c2cccn2C)ccc1C(=O)O,train,5,0,1,61614
neg,NEG-C011642,Cc1cc(NC(=O)c2ccco2)c2cc(Br)ccc2n1,train,6,0,1,81972
neg,NEG-C011645,Cc1cc(NC(=O)c2ccoc2C)ccc1C(=O)O,train,8,0,1,59919
neg,NEG-C011646,Cc1cc(NC(=O)c2ccsc2)ccc1N1CCCC1=O,train,10,0,2,126900
neg,NEG-C011647,Cc1cc(NC(=O)c2cn(-c3ccc(C#N)cc3)cn2)ccc1Br,train,3,0,1,198609
neg,NEG-C011649,Cc1cc(NC(=O)c2cncc(Br)c2)cc(-c2nc3ccccc3o2)c1O,train,5,0,1,273889
neg,NEG-C011650,Cc1cc(NC(=O)c2cscc2C)ccc1C(=O)O,train,8,0,1,59887
neg,NEG-C011651,Cc1cc(NC(=O)c2ncnc3c2CCCC3)n(-c2ccccc2)n1,train,4,0,1,250075
neg,NEG-C011653,Cc1cc(NC2CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)ncn1,train,8,0,1,267555
neg,NEG-C011655,Cc1cc(NC2CN(c3ncnc4ccsc34)C2)n2nccc2n1,train,5,0,1,124960
neg,NEG-C011657,Cc1cc(NCC(=O)O)ncn1,train,5,0,1,434277
neg,NEG-C011658,Cc1cc(NCCc2nnc(C)n2C)n2ncnc2n1,train,8,0,1,29926
neg,NEG-C011662,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,train,4,0,1,477923
neg,NEG-C011664,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,train,1,0,1,513196
neg,NEG-C011665,Cc1cc(NNC(=O)OCc2ccccc2)c2ccccc2n1,train,5,0,1,206871
neg,NEG-C011666,Cc1cc(NS(=O)(=O)c2ccc(C(N)=O)cc2)ccc1C(=O)O,train,5,0,1,88128
neg,NEG-C011667,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,train,4,0,1,26943
neg,NEG-C011670,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,train,8,0,1,525631
neg,NEG-C011674,Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)n[nH]1,train,2,0,1,354349
neg,NEG-C011675,Cc1cc(Nc2cc(Cl)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1,train,8,0,1,56342
neg,NEG-C011676,Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1,train,4,0,1,320785
neg,NEG-C011677,Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,train,5,0,1,358087
neg,NEG-C011678,Cc1cc(Nc2ccc(C(N)=O)cc2)nc(-n2nc(C)cc2C)n1,train,6,0,1,173206
neg,NEG-C011679,Cc1cc(Nc2ccc(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1,train,5,0,1,366919
neg,NEG-C011680,Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1,train,5,0,1,57837
neg,NEG-C011681,Cc1cc(Nc2ccccc2)nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1,train,8,0,1,335516
neg,NEG-C011682,Cc1cc(Nc2ccccc2C(=O)O)nc(N2CCOCC2)n1,train,5,0,1,135760
neg,NEG-C011683,Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1,train,1,0,1,242160
neg,NEG-C011684,Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2cccc(C(=O)O)c2)n1,train,5,0,1,242155
neg,NEG-C011685,Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4Cl)CC3)ccc2F)n[nH]1,train,5,0,1,350412
neg,NEG-C011686,Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)c(C#N)cc2F)n[nH]1,train,5,0,1,203540
neg,NEG-C011687,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1,train,6,0,1,499990
neg,NEG-C011689,Cc1cc(Nc2ncc(F)c(N[C@H]3[C@@H](C(N)=O)[C@@H]4C=C[C@H]3C4)n2)ccc1N1CCN(C)CC1,train,5,0,1,370114
neg,NEG-C011691,Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1ccn2ncnc2c1,train,5,0,1,402155
neg,NEG-C011692,Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1,train,13,0,1,384327
neg,NEG-C011693,Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1sccc12,train,5,0,1,308512
neg,NEG-C011695,Cc1cc(O)c(C(C)C)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,153306
neg,NEG-C011696,Cc1cc(O)c(C)c(=O)o1,train,5,0,1,434018
neg,NEG-C011697,Cc1cc(O)c(C)c2c1Oc1c(C)c(O)cc(C)c1C(=O)O2,train,5,0,1,467177
neg,NEG-C011699,Cc1cc(O)c(Cc2c(O)cc(C)oc2=O)c(=O)o1,train,5,0,1,39069
neg,NEG-C011700,Cc1cc(O)c2c(=O)c3c(C(=O)O)cc(O)cc3oc2c1,train,8,0,1,81780
neg,NEG-C011704,Cc1cc(O)c2c(C)c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1,train,8,0,1,262526
neg,NEG-C011705,Cc1cc(O)c2c(c1)C(=O)OC2c1c(O)cccc1O,train,8,0,1,84706
neg,NEG-C011707,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,train,4,0,1,309311
neg,NEG-C011708,Cc1cc(O)c2c(c1)C(=O)c1cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c1C2=O,train,8,0,1,309460
neg,NEG-C011709,Cc1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,train,5,0,1,309952
neg,NEG-C011710,Cc1cc(O)cc(=O)n1CC(=O)O,train,5,0,1,439239
neg,NEG-C011711,Cc1cc(O)cc(=O)n1CCC(=O)O,train,5,0,1,440690
neg,NEG-C011712,Cc1cc(O)cc(=O)n1CCCC(=O)N1CCCC1c1nc2ccccc2n1C(C)C,train,8,0,1,370330
neg,NEG-C011715,Cc1cc(O)cc(O)c1C(=O)O,train,5,0,1,438667
neg,NEG-C011717,Cc1cc(O)cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c1,train,8,0,1,271705
neg,NEG-C011718,Cc1cc(O)cc(Oc2cc(C)c(C(=O)O)c(O)c2)c1,train,8,0,1,88802
neg,NEG-C011719,Cc1cc(O)cc(Oc2cc(C)c(CC(O)C(C)(C)O)c(O)c2)c1,train,5,0,1,266275
neg,NEG-C011720,Cc1cc(O)cc2c(=O)oc(CC(C)O)cc12,train,5,0,1,42652
neg,NEG-C011722,Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12,train,7,0,1,55842
neg,NEG-C011723,Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12,train,5,0,1,55837
neg,NEG-C011724,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O,train,7,0,1,545628
neg,NEG-C011725,Cc1cc(OC(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCC3,train,5,0,1,391652
neg,NEG-C011726,Cc1cc(OC2CCN(C(=O)Nc3cccs3)C2)nc(C)n1,train,5,0,1,100294
neg,NEG-C011729,Cc1cc(OC2CN(C(=O)Nc3ccccc3F)C2)cc(=O)o1,train,5,0,1,123574
neg,NEG-C011730,Cc1cc(OC2CN(C(=O)c3ccc4[nH]ccc4c3)C2)cc(=O)o1,train,5,0,1,204356
neg,NEG-C011731,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1,train,8,0,1,375859
neg,NEG-C011732,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc(C)c1Cl,train,5,0,1,310165
neg,NEG-C011734,Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1,train,8,0,1,375784
neg,NEG-C011735,Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3,train,5,0,1,391662
neg,NEG-C011736,Cc1cc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)c2c3c(c(=O)oc2c1)CCC3,train,8,0,1,392440
neg,NEG-C011737,Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(C)C)cc1Br,train,5,0,1,490735
neg,NEG-C011738,Cc1cc(OCC(=O)Nc2onc3c2CC(C)CC3)cc(C)c1Cl,train,13,0,2,220086
neg,NEG-C011739,Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1,train,5,0,1,293974
neg,NEG-C011741,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,train,8,0,1,487426
neg,NEG-C011742,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(-c3cc(=O)[nH][s+]3[O-])cc2)c1,train,8,0,1,398648
neg,NEG-C011744,Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)[C@H](C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl,train,1,0,1,555833
neg,NEG-C011746,Cc1cc(OCc2nc(-c3nonc3N)no2)cc(C)c1Cl,train,5,0,1,37871
neg,NEG-C011748,Cc1cc(OS(=O)(=O)O)c(C)c(O)c1C,train,5,0,1,502478
neg,NEG-C011749,Cc1cc(O[C@@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1,train,6,0,1,410595
neg,NEG-C011750,Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,train,8,0,1,309468
neg,NEG-C011752,Cc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N,train,8,0,1,391719
neg,NEG-C011754,Cc1cc(Oc2coc3cc(O)ccc3c2=O)cc(C)c1Cl,train,4,0,1,157567
neg,NEG-C011755,Cc1cc(S(=O)(=O)C(CNC(=O)Cc2ccc(Cl)cc2)c2ccco2)ccc1F,train,5,0,1,306271
neg,NEG-C011756,Cc1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)c2ncccc2c1,train,5,0,1,66709
neg,NEG-C011757,Cc1cc(S(=O)(=O)N(CC(=O)O)Cc2cccnc2)c(C)o1,train,5,0,1,66851
neg,NEG-C011759,Cc1cc(S(=O)(=O)N2CCC3OCCN(C)C3C2)cc(C(=O)O)c1C,train,8,0,1,193070
neg,NEG-C011760,Cc1cc(S(=O)(=O)N2CCCC2)sc1C(=O)O,train,5,0,1,4045
neg,NEG-C011761,Cc1cc(S(=O)(=O)NC(=O)C2CC23CCc2ccccc23)c(C)o1,train,8,0,1,473993
neg,NEG-C011762,Cc1cc(S(=O)(=O)NC(=O)C2CCCC(F)(F)C2)c(C)o1,train,8,0,1,46640
neg,NEG-C011763,Cc1cc(S(=O)(=O)NC(=O)CC2OCCCO2)sc1C,train,5,0,1,31063
neg,NEG-C011764,Cc1cc(S(=O)(=O)NC(=O)[C@H]2CC2(C)C)cc(Br)c1F,train,8,0,1,42733
neg,NEG-C011765,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,train,5,0,1,519876
neg,NEG-C011766,Cc1cc(S(=O)(=O)NC2CCN(c3nccs3)C2)ccc1F,train,8,0,1,65998
neg,NEG-C011768,Cc1cc(S(=O)(=O)NCC(c2ccsc2)N(C)C)ccc1F,train,5,0,1,102403
neg,NEG-C011770,Cc1cc(S(=O)(=O)NCCCn2ccnc2)c(C)cc1Cl,train,8,0,1,70811
neg,NEG-C011771,Cc1cc(S(=O)(=O)NCCOc2cc(N3CCCCC3)ncn2)ccc1F,train,5,0,1,227212
neg,NEG-C011772,Cc1cc(S(=O)(=O)NCCc2ncn[nH]2)sc1C(=O)O,train,5,0,1,2818
neg,NEG-C011773,Cc1cc(S(=O)(=O)NCc2cc(Cl)ccn2)ccc1C(=O)O,train,8,0,1,58930
neg,NEG-C011775,Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O,train,8,0,1,505697
neg,NEG-C011776,Cc1cc(S(=O)(=O)NOCC(=O)O)ccc1OC(C)C,train,5,0,1,31094
neg,NEG-C011777,Cc1cc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)ccc1F,train,4,0,1,166885
neg,NEG-C011778,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,train,5,0,1,465890
neg,NEG-C011779,Cc1cc(S(=O)(=O)Nc2cccn3cnnc23)ccc1F,train,5,0,1,37050
neg,NEG-C011780,Cc1cc(S(=O)(=O)Nc2ccnn2C2CCOC2)ccc1Cl,train,7,0,1,65270
neg,NEG-C011781,Cc1cc(S(=O)(=O)Nc2cnn(CC(=O)O)c2)c(C)s1,train,8,0,1,14522
neg,NEG-C011782,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O,train,8,0,1,451563
neg,NEG-C011783,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)sc1C(=O)O,train,8,0,1,13764
neg,NEG-C011784,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,train,8,0,1,504074
neg,NEG-C011785,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2,train,8,0,1,458957
neg,NEG-C011786,Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N,train,5,0,1,16582
neg,NEG-C011787,Cc1cc(S(N)(=O)=O)cc(C(=O)N2CCCC2c2ccncc2)c1C,train,5,0,1,221424
neg,NEG-C011790,Cc1cc(S(N)(=O)=O)sc1C(=O)N(C)CC1CCCOC1,train,8,0,1,51164
neg,NEG-C011791,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C,train,8,0,1,508284
neg,NEG-C011792,Cc1cc(SCC(=O)Nc2c(Cl)cccc2Cl)n2cnnc2n1,train,5,0,1,56087
neg,NEG-C011793,Cc1cc(SCC(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)ncn1,train,5,0,1,144107
neg,NEG-C011794,Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O,train,8,0,1,304116
neg,NEG-C011795,Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O,train,8,0,1,305141
neg,NEG-C011797,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1,train,8,0,1,490456
neg,NEG-C011798,Cc1cc([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CC(=O)O)c2ccccc2)C(C)C)on1,train,8,0,1,358925
neg,NEG-C011800,Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cc(Cl)ccc1Cl,train,8,0,1,35741
neg,NEG-C011803,Cc1cc2c(=O)n(C)c(SCc3nc4ccccc4[nH]3)nc2s1,train,5,0,1,121735
neg,NEG-C011804,Cc1cc2c(=O)n(CC(=O)Nc3cc(Cl)ccc3C)ccc2s1,train,5,0,1,161120
neg,NEG-C011805,Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,train,27,0,1,405768
neg,NEG-C011807,Cc1cc2c(C)cc(O)cc2c(=O)o1,train,6,0,1,10966
neg,NEG-C011809,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1,train,4,0,1,545344
neg,NEG-C011810,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,train,4,0,1,530734
neg,NEG-C011811,Cc1cc2c(N3CCCC3C(=O)O)ncnc2s1,train,8,0,1,25513
neg,NEG-C011813,Cc1cc2c(NC3CN(c4cc(C(F)(F)F)ccn4)C3)nccn2n1,train,13,0,2,123325
neg,NEG-C011814,Cc1cc2c(SCC(=O)Nc3ccc(F)cc3)ncnc2s1,train,10,0,2,83804
neg,NEG-C011815,Cc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)cc(O)cc1C2=O,train,8,0,1,116087
neg,NEG-C011816,Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C,train,1,0,1,547397
neg,NEG-C011817,Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2,train,8,0,1,330165
neg,NEG-C011818,Cc1cc2c(cc1C)C(C(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1)CO2,train,8,0,1,201154
neg,NEG-C011819,Cc1cc2c(cc1C)C(C(=O)O)CO2,train,5,0,1,504276
neg,NEG-C011820,Cc1cc2c(cc1C)OC(C(=O)N1CCCC(C(=O)O)C1)C2,train,8,0,1,185543
neg,NEG-C011821,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,train,13,0,1,201409
neg,NEG-C011823,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2,train,9,0,1,541376
neg,NEG-C011824,Cc1cc2c(cc1Cl)Nc1cc(-c3ccccc3)nnc1N2C,train,9,0,1,201475
neg,NEG-C011825,Cc1cc2c(cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1)N(C)S(=O)(=O)N2C,train,5,0,1,258094
neg,NEG-C011826,Cc1cc2c(cc1NC(=O)C1CC=CCC1C(=O)O)OCO2,train,8,0,1,132885
neg,NEG-C011828,Cc1cc2c(cc1NC(=O)Cc1ccccc1)N(C)S(=O)(=O)N2C,train,8,0,1,176087
neg,NEG-C011829,Cc1cc2c(cc1NC(=O)NC1CCCC1)N(C)S(=O)(=O)N2C,train,8,0,1,111178
neg,NEG-C011831,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,train,4,0,1,543834
neg,NEG-C011832,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCc3ccccc31)OCC(=O)N2,train,8,0,1,336418
neg,NEG-C011833,Cc1cc2c(cc1S(=O)(=O)N1CCCc3cc(Br)ccc31)NC(=O)CO2,train,5,0,1,205522
neg,NEG-C011835,Cc1cc2cc(C(=O)c3cnn(-c4cnc(Oc5c(F)cccc5F)cc4C)c3N)[nH]c2cc1NS(C)(=O)=O,train,5,0,1,383577
neg,NEG-C011836,Cc1cc2cc(CNC(=O)CCCc3ccccc3)ccc2[nH]1,train,5,0,1,286730
neg,NEG-C011840,Cc1cc2cc(CNC(=O)c3cnn4c3OCCC4)ccc2[nH]1,train,4,0,1,172047
neg,NEG-C011841,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1,train,1,0,1,544865
neg,NEG-C011842,Cc1cc2cc(O)cc(O)c2c(=O)o1,train,8,0,1,8694
neg,NEG-C011844,Cc1cc2ccccc2n1CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1,train,5,0,1,166585
neg,NEG-C011847,Cc1cc2ccccc2n1CC(=O)O,train,5,0,1,447839
neg,NEG-C011848,Cc1cc2n(CCNC(=O)COc3ccc(Cl)cc3)ccn2n1,train,7,0,1,129854
neg,NEG-C011850,Cc1cc2n(n1)SC(Nc1cc(Cl)ccc1Cl)N2,train,13,0,2,10173
neg,NEG-C011851,Cc1cc2nc(C(=O)O)cc(C(F)(F)F)n2n1,train,8,0,1,444072
neg,NEG-C011852,Cc1cc2nc(C)c(CCC(=O)O)c(C)n2n1,train,8,0,1,27605
neg,NEG-C011854,Cc1cc2nc(NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1C,train,8,0,1,86847
neg,NEG-C011856,Cc1cc2nc(SCC(=O)N3CCc4ccccc43)[nH]c2cc1C,train,5,0,1,249841
neg,NEG-C011860,Cc1cc2nc3c(=O)n(Cc4ccccc4)c(=O)nc-3[nH]c2cc1N,train,13,0,2,202365
neg,NEG-C011861,Cc1cc2nc3n(c2cc1C)C(CS(=O)(=O)c1ccc(Br)cc1)CS3,train,5,0,1,205502
neg,NEG-C011862,Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C,train,6,0,1,461522
neg,NEG-C011863,Cc1cc2ncc(C(=O)NC(CC(=O)O)c3cccs3)c(C)n2n1,train,8,0,1,128388
neg,NEG-C011864,Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1,train,9,0,1,267878
neg,NEG-C011865,Cc1cc2ncc(C(=O)NCC(C)(O)C(=O)O)c(C)n2n1,train,8,0,1,46108
neg,NEG-C011866,Cc1cc2ncc(C(=O)O)c(C)n2n1,train,5,0,1,446246
neg,NEG-C011867,Cc1cc2ncc(CCCNC(=O)Cn3ccc4ccccc43)cn2n1,train,5,0,1,285284
neg,NEG-C011868,Cc1cc2ncc(NC(=O)c3cccc(Br)c3)cn2n1,train,8,0,1,55946
neg,NEG-C011871,Cc1cc2ncc3c(n2n1)CCN(C(=O)c1ccc(C(F)(F)F)nc1)C3,train,5,0,1,159315
neg,NEG-C011872,Cc1cc2nccc(NC(=O)N3CC(C)OC4(CCOCC4)C3)n2n1,train,5,0,1,191351
neg,NEG-C011873,Cc1cc2nccc(NC(=O)NC3CCN(CC(F)F)CC3)n2n1,train,5,0,1,105414
neg,NEG-C011875,Cc1cc2nccnc2cc1C(=O)O,train,4,0,1,8017
neg,NEG-C011876,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1,train,4,0,1,460076
neg,NEG-C011877,Cc1cc2ncnc(N3CC4CN(Cc5ccccc5)CC4C3)c2[nH]1,train,5,0,1,290076
neg,NEG-C011878,Cc1cc2occ(C(=O)NC3CC(N(CC(=O)O)CC4CC4)C3)c2cc1C,train,8,0,1,321754
neg,NEG-C011880,Cc1cc2sc(NC(=O)Cc3ccccc3)nc2cc1Cl,train,4,0,1,118615
neg,NEG-C011883,Cc1ccc(-c2[nH]nc(NC(=O)c3ccc(NCC4CC4)nc3)c2C)o1,train,5,0,1,257140
neg,NEG-C011884,Cc1ccc(-c2[nH]ncc2CNS(=O)(=O)c2cccc3nsnc23)cc1C,train,8,0,1,207939
neg,NEG-C011885,Cc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1,train,6,0,1,273791
neg,NEG-C011887,Cc1ccc(-c2c[nH]cc2C(=O)N2CCC(S(C)(=O)=O)C2)s1,train,5,0,1,99407
neg,NEG-C011888,Cc1ccc(-c2c[nH]cc2C(=O)NC[C@H](O)C(F)(F)F)s1,train,8,0,1,39811
neg,NEG-C011889,Cc1ccc(-c2cc(-c3ccco3)c3c(n2)oc2c(=O)nc[nH]c23)cc1,train,4,0,1,273786
neg,NEG-C011891,Cc1ccc(-c2cc(=O)n(CC(=O)Nc3ccc(C)c(C)c3)[nH]2)cc1,train,8,0,1,284902
neg,NEG-C011892,Cc1ccc(-c2cc(C(=O)N(C)C3CCN(C(=O)c4cc(C)oc4C)C3)[nH]n2)o1,train,8,0,1,318560
neg,NEG-C011895,Cc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)[nH]n2)cc1,train,8,0,1,165422
neg,NEG-C011896,Cc1ccc(-c2cc(C(=O)N3CCC(S(C)(=O)=O)C3)n[nH]2)o1,train,8,0,1,69326
neg,NEG-C011898,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,train,4,0,1,484439
neg,NEG-C011899,Cc1ccc(-c2cc(C(=O)NCC3CCCC34NC(=O)NC4=O)c3c(C)noc3n2)cc1,train,7,0,1,352799
neg,NEG-C011900,Cc1ccc(-c2cc(C(=O)NCc3nncn3-c3ccccc3)c3c(C)noc3n2)cc1,train,8,0,1,362565
neg,NEG-C011902,Cc1ccc(-c2cc(C(=O)Nc3nnc(CC(C)C)s3)[nH]n2)c(O)c1C,train,4,0,1,222211
neg,NEG-C011904,Cc1ccc(-c2cc(C(=O)O)on2)cc1,train,4,0,1,21100
neg,NEG-C011906,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)n4c(C)nc5ccccc54)c3n2)cc1,train,1,0,1,347804
neg,NEG-C011907,Cc1ccc(-c2cc(CC(=O)NCCCn3ccnc3)no2)cc1,train,5,0,1,218668
neg,NEG-C011908,Cc1ccc(-c2cc(CC(=O)NCc3cccnc3)no2)cc1,train,2,0,1,206903
neg,NEG-C011909,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,train,5,0,1,527417
neg,NEG-C011910,Cc1ccc(-c2cc(NC(=O)C(C)Oc3ccccc3Cl)on2)cc1,train,5,0,1,242824
neg,NEG-C011911,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,train,1,0,1,532579
neg,NEG-C011913,Cc1ccc(-c2ccc(C(=O)N[C@H]3CC[C@@H](C(N)=O)C3)cc2)nn1,train,4,0,1,218465
neg,NEG-C011918,Cc1ccc(-c2cccnc2)cc1NC(=O)N1CCOCC1,train,5,0,1,175270
neg,NEG-C011919,Cc1ccc(-c2csc(C(=O)O)c2-n2cccc2)cc1,train,1,0,1,119681
neg,NEG-C011920,Cc1ccc(-c2csc(NC(=O)C3CCCCC3C(=O)O)n2)cc1,train,8,0,1,217689
neg,NEG-C011922,Cc1ccc(-c2csc(NC(=O)c3ccc4c(c3)OCCO4)n2)c(C)c1,train,5,0,1,278008
neg,NEG-C011923,Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,train,4,0,1,527791
neg,NEG-C011924,Cc1ccc(-c2csc(NC(=O)c3cccnc3Cl)n2)c(C)c1,train,8,0,1,158868
neg,NEG-C011925,Cc1ccc(-c2csc(NC(=O)c3ccncc3)n2)cc1C,train,8,0,1,162458
neg,NEG-C011926,Cc1ccc(-c2csc(SCC(=O)Nc3nccs3)n2)cc1,train,5,0,1,86147
neg,NEG-C011927,Cc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1,train,5,0,1,120987
neg,NEG-C011928,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,train,8,0,1,550077
neg,NEG-C011930,Cc1ccc(-c2nc(NC(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)sc2C)cc1,train,8,0,1,364674
neg,NEG-C011931,Cc1ccc(-c2nc(NC(=O)c3ccc(=O)n(C)c3)sc2C)cc1,train,16,0,1,207090
neg,NEG-C011932,Cc1ccc(-c2nc(NC(=O)c3sc(C)nc3C)sc2C)cc1,train,5,0,1,168621
neg,NEG-C011933,Cc1ccc(-c2nc3cc(NC(=O)c4ncn[nH]4)ccc3o2)c(Cl)c1,train,5,0,1,156539
neg,NEG-C011935,Cc1ccc(-c2nc3cnccn3c2NCCC(=O)NC(C)c2ccccn2)cc1,train,8,0,1,354031
neg,NEG-C011936,Cc1ccc(-c2nc3cnccn3c2NCCC(=O)NCC2CC2)cc1,train,8,0,1,290248
neg,NEG-C011937,Cc1ccc(-c2ncc(NC(=O)c3ccc(Cl)s3)cn2)cc1,train,8,0,1,117139
neg,NEG-C011938,Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1,train,8,0,1,522118
neg,NEG-C011939,Cc1ccc(-c2ncccc2NC(=O)N2CCCC2CO)s1,train,5,0,1,137864
neg,NEG-C011940,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,train,13,0,2,515552
neg,NEG-C011941,Cc1ccc(-c2nnc(C)c(NCc3ccc4c(c3)OCO4)n2)cc1,train,8,0,1,247055
neg,NEG-C011942,Cc1ccc(-c2nnc(SCC(=O)Nc3nccs3)n2N)cc1,train,8,0,1,62244
neg,NEG-C011945,Cc1ccc(-c2nnn(CC(=O)NC3CCCN(c4cccnn4)C3)n2)cc1,train,8,0,1,260799
neg,NEG-C011946,Cc1ccc(-c2noc(-c3ccc(C(=O)O)cc3)n2)cc1,train,16,0,1,460835
neg,NEG-C011947,Cc1ccc(-c2noc(-c3cccc(S(=O)(=O)NCc4ccc(C)o4)c3)n2)cc1,train,6,0,1,307381
neg,NEG-C011948,Cc1ccc(-c2noc(-c3ccccc3NC(=O)C(F)(F)F)n2)cn1,train,4,0,1,116522
neg,NEG-C011949,Cc1ccc(-c2noc(C(C)n3ccc(C(F)(F)F)n3)n2)c(=O)n1C,train,5,0,1,87567
neg,NEG-C011951,Cc1ccc(-c2noc(CSc3nc(=O)c(C)c(C)[nH]3)n2)cc1,train,10,0,1,127976
neg,NEG-C011953,Cc1ccc(-c2oncc2-c2nnnn2-c2ccc(C)cc2)cc1,train,5,0,1,202300
neg,NEG-C011954,Cc1ccc(-n2[nH]c(C(=O)N3CCC(c4nc(C)no4)CC3)cc2=O)cc1,train,8,0,1,257316
neg,NEG-C011955,Cc1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1,train,8,0,1,10588
neg,NEG-C011956,Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(-c5nn[nH]n5)c4)c3O)c2=O)cc1C,train,8,0,1,374734
neg,NEG-C011958,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,train,8,0,1,493714
neg,NEG-C011960,Cc1ccc(-n2c(=O)[nH]c3c(C(=O)NCCN4CCOCC4)cn(C)c3c2=O)cc1,train,6,0,1,320683
neg,NEG-C011961,Cc1ccc(-n2c(=S)[nH]c3sc4c(c3c2=O)CCCCC4)cc1,train,4,0,1,211214
neg,NEG-C011962,Cc1ccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)cc1,train,13,0,1,160241
neg,NEG-C011963,Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)NC(=O)N3)cc1,train,8,0,1,81176
neg,NEG-C011964,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C,train,8,0,1,453724
neg,NEG-C011966,Cc1ccc(-n2cc(O)c(C(=O)O)n2)cc1,train,7,0,1,10617
neg,NEG-C011967,Cc1ccc(-n2ccnc2)c(C(=O)O)c1,train,5,0,1,503535
neg,NEG-C011968,Cc1ccc(-n2nc(C(=O)Nc3cccc(C4(C)NC(=O)NC4=O)c3)c3c2CCC3)c(F)c1,train,5,0,1,363615
neg,NEG-C011969,Cc1ccc(-n2nc(C(=O)O)ccc2=O)cc1Cl,train,5,0,1,34997
neg,NEG-C011970,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1,train,7,0,1,408819
neg,NEG-C011971,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1,train,5,0,1,395627
neg,NEG-C011972,Cc1ccc(-n2nc(N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)ccc2=O)cc1Cl,train,5,0,1,376483
neg,NEG-C011975,Cc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1C,train,2,0,1,247406
neg,NEG-C011976,Cc1ccc(-n2nnc(CC(=O)O)c2C)cc1,train,4,0,1,25394
neg,NEG-C011977,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1,train,8,0,1,465643
neg,NEG-C011978,Cc1ccc(-n2nnnc2-c2cn[nH]c2-c2ccc(F)cc2)cc1,train,8,0,1,157934
neg,NEG-C011979,Cc1ccc(-n2nnnc2-c2cnoc2-c2ccc(F)cc2F)cc1,train,8,0,1,156092
neg,NEG-C011982,Cc1ccc(-n2nnnc2CNC(=O)CCC2CCCC2)cc1,train,8,0,1,190942
neg,NEG-C011983,Cc1ccc(-n2nnnc2CNC(=O)COc2ccc3ccccc3c2)cc1C,train,8,0,1,333009
neg,NEG-C011984,Cc1ccc(-n2nnnc2CNC(=O)Cc2ccccc2)cc1C,train,8,0,1,214676
neg,NEG-C011985,Cc1ccc(-n2nnnc2CNC(=O)NC(C)(C)C)cc1C,train,5,0,1,111326
neg,NEG-C011988,Cc1ccc(-n2nnnc2SCc2cc(=O)oc3cc(C)ccc23)cc1,train,4,0,1,242062
neg,NEG-C011991,Cc1ccc(/C=N/NC(=O)c2ccc(C(=O)N/N=C/c3ccc(C)s3)o2)s1,train,8,0,1,204864
neg,NEG-C011993,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,train,8,0,1,472940
neg,NEG-C011994,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,train,8,0,1,518303
neg,NEG-C011996,Cc1ccc(=O)n(CCNC(=O)c2cncc(Br)c2)n1,train,5,0,1,39259
neg,NEG-C011997,Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1,train,8,0,1,362362
neg,NEG-C011998,Cc1ccc(C#N)c(N2CCCC(NS(=O)(=O)C3CC3)C2)n1,train,5,0,1,106437
neg,NEG-C011999,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,train,5,0,1,541615
neg,NEG-C012000,Cc1ccc(C(=O)CC(C(=O)O)c2c[nH]c3ccccc23)c(C)c1,train,5,0,1,280805
neg,NEG-C012004,Cc1ccc(C(=O)N(C)c2ccccc2)cc1NC(=O)c1ccc2c(c1)OCO2,train,5,0,1,349216
neg,NEG-C012006,Cc1ccc(C(=O)N2CC(CC(=O)O)c3ccccc32)o1,train,5,0,1,125211
neg,NEG-C012007,Cc1ccc(C(=O)N2CC(Oc3cc(C)nc4ncnn34)C2)c(C)c1,train,5,0,1,215000
neg,NEG-C012008,Cc1ccc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)o1,train,5,0,1,23648
neg,NEG-C012010,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)cc1F,train,8,0,1,66202
neg,NEG-C012012,Cc1ccc(C(=O)N2CCC(N=C3NS(=O)(=O)c4ccccc43)CC2)cc1,train,6,0,1,285002
neg,NEG-C012014,Cc1ccc(C(=O)N2CCC(Nc3ncnn4cccc34)CC2)cc1,train,5,0,1,256835
neg,NEG-C012015,Cc1ccc(C(=O)N2CCC(c3cc(O)[nH]n3)C2)cc1,train,5,0,1,96048
neg,NEG-C012016,Cc1ccc(C(=O)N2CCC(c3nc(-c4ccncc4)n[nH]3)CC2)s1,train,5,0,1,215211
neg,NEG-C012018,Cc1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1,train,8,0,1,69928
neg,NEG-C012019,Cc1ccc(C(=O)N2CCCC(C)(C(=O)O)C2)nn1,train,8,0,1,46950
neg,NEG-C012021,Cc1ccc(C(=O)N2CCCCC2C(=O)O)cc1,train,8,0,1,69966
neg,NEG-C012026,Cc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1Cl,train,5,0,1,199849
neg,NEG-C012028,Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1,train,5,0,1,349538
neg,NEG-C012031,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N,train,8,0,1,489211
neg,NEG-C012032,Cc1ccc(C(=O)NC2CCC(C(=O)O)C2)cc1Cl,train,6,0,1,65532
neg,NEG-C012033,Cc1ccc(C(=O)NC2CCC(C(=O)O)C2)cn1,train,8,0,1,45496
neg,NEG-C012034,Cc1ccc(C(=O)NC2CCN(c3ncnc4c3CCC4)C2)s1,train,5,0,1,181339
neg,NEG-C012035,Cc1ccc(C(=O)NCC(=O)NCc2ccn(C)n2)cc1,train,4,0,1,99978
neg,NEG-C012036,Cc1ccc(C(=O)NCC(=O)O)cc1,train,8,0,1,1815
neg,NEG-C012037,Cc1ccc(C(=O)NCC(=O)O)cc1C,train,8,0,1,14821
neg,NEG-C012039,Cc1ccc(C(=O)NCC(O)c2cc(-c3ccco3)cs2)c(C)c1,train,5,0,1,250721
neg,NEG-C012040,Cc1ccc(C(=O)NCC2CC2)cc1NC(=O)c1cnn2c1CCCC2,train,8,0,1,292986
neg,NEG-C012042,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,train,8,0,1,530494
neg,NEG-C012043,Cc1ccc(C(=O)NCCCNC(=O)c2cccc3ccccc23)cn1,train,1,0,1,311043
neg,NEG-C012046,Cc1ccc(C(=O)NCCCNC(=O)c2sc3cc(Cl)ccc3c2Cl)cn1,train,5,0,1,242488
neg,NEG-C012047,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,train,8,0,1,533580
neg,NEG-C012050,Cc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1C,train,8,0,1,134612
neg,NEG-C012051,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2)cn1,train,8,0,1,96748
neg,NEG-C012052,Cc1ccc(C(=O)NCc2cncc(-c3cccs3)c2)s1,train,8,0,1,121321
neg,NEG-C012053,Cc1ccc(C(=O)NNC(=O)c2ccoc2C)cc1Br,train,5,0,1,58585
neg,NEG-C012055,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1,train,5,0,1,516813
neg,NEG-C012056,Cc1ccc(C(=O)Nc2c(C(=O)N(C)C)cnn2-c2ccccc2)cc1,train,6,0,1,283107
neg,NEG-C012057,Cc1ccc(C(=O)Nc2ccc(C(=O)NCCNC(=O)c3ccccc3Cl)cc2)cc1,train,8,0,1,363435
neg,NEG-C012058,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1,train,25,0,1,401963
neg,NEG-C012059,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,train,21,0,1,401951
neg,NEG-C012060,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1,train,5,0,1,401958
neg,NEG-C012061,Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1,train,5,0,1,404922
neg,NEG-C012062,Cc1ccc(C(=O)Nc2ccc(Oc3ccnc4cc(Cl)ccc34)c(F)c2)c(=O)[nH]1,train,5,0,1,328004
neg,NEG-C012063,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,train,4,0,1,481555
neg,NEG-C012064,Cc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3cccs3)c2)cc1,train,8,0,1,304699
neg,NEG-C012065,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(C4CC4)c3)n[nH]c2c1,train,4,0,1,397532
neg,NEG-C012066,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1,train,5,0,1,553307
neg,NEG-C012067,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C,train,8,0,1,383305
neg,NEG-C012068,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12,train,5,0,1,383297
neg,NEG-C012069,Cc1ccc(C(=O)Nc2cccc(C(O)c3ccccc3)c2)cc1,train,8,0,1,307573
neg,NEG-C012070,Cc1ccc(C(=O)Nc2cccc(CNC(=O)N3CCOC(C(N)=O)C3)c2)cc1,train,8,0,1,318568
neg,NEG-C012072,Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C)o2)o1,train,5,0,1,204407
neg,NEG-C012073,Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)s1,train,8,0,1,117147
neg,NEG-C012076,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1,train,6,0,1,458331
neg,NEG-C012077,Cc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(Cl)cc3)s2)cc1,train,8,0,1,240988
neg,NEG-C012079,Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)o1,train,4,0,1,126925
neg,NEG-C012080,Cc1ccc(C(=O)Nc2scc(-c3cccs3)c2C(N)=O)o1,train,5,0,1,84107
neg,NEG-C012081,Cc1ccc(C(=O)O)c(=O)[nH]1,train,5,0,1,433357
neg,NEG-C012082,Cc1ccc(C(=O)O)cc1NC(=O)C1(C#N)CCCC1,train,8,0,1,513340
neg,NEG-C012083,Cc1ccc(C(=O)O)cc1NC(=O)C1CCC1,train,8,0,1,44124
neg,NEG-C012084,Cc1ccc(C(=O)O)cc1NC(=O)COCC1CC1,train,5,0,1,70263
neg,NEG-C012085,Cc1ccc(C(=O)O)cc1NC(=O)NC(C)(C)C,train,8,0,1,48850
neg,NEG-C012086,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1,train,8,0,1,506795
neg,NEG-C012088,Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1,train,4,0,1,159989
neg,NEG-C012089,Cc1ccc(C(=O)O)cc1S(=O)(=O)N(C)Cc1cccs1,train,8,0,1,64972
neg,NEG-C012090,Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCCC1,train,8,0,1,48040
neg,NEG-C012091,Cc1ccc(C(=O)OCC(=O)Nc2ccc(C)c(F)c2)s1,train,4,0,1,87787
neg,NEG-C012092,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,train,16,0,1,56908
neg,NEG-C012093,Cc1ccc(C(=O)c2coc3c2cc(O)c2ccccc23)cc1,train,3,0,1,274166
neg,NEG-C012094,Cc1ccc(C(=O)c2sc(NCc3ccccc3)nc2N)cc1,train,6,0,1,207743
neg,NEG-C012095,Cc1ccc(C(C)(C)C(=O)N2CCC(c3nc(N(C)C)n[nH]3)CC2)cc1,train,4,0,1,300323
neg,NEG-C012096,Cc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cnoc1C,train,8,0,1,459511
neg,NEG-C012098,Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1,train,5,0,1,492859
neg,NEG-C012099,Cc1ccc(C(C)C)c(OCC(=O)N/N=C2\CC(=O)CC(C)(C)C2)c1,train,8,0,1,298847
neg,NEG-C012101,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)c2cc(C)[nH]n2)c1,train,8,0,1,188591
neg,NEG-C012102,Cc1ccc(C(C)C)c(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1,train,5,0,1,480154
neg,NEG-C012105,Cc1ccc(C(C)C)c(OCCSc2nc3ncnc(N)c3[nH]2)c1,train,5,0,1,184907
neg,NEG-C012107,Cc1ccc(C(C)NC(=O)c2ccc(-c3cccnc3)nc2)c(C)c1,train,4,0,1,310895
neg,NEG-C012108,Cc1ccc(C(CC(=O)N2CCOCC2)c2ccccc2)c(O)c1,train,5,0,1,291097
neg,NEG-C012109,Cc1ccc(C(CNC(=O)Nc2cccs2)OCCO)cc1,train,6,0,1,142575
neg,NEG-C012112,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1,train,6,0,1,474772
neg,NEG-C012114,Cc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C(=O)O)C1,train,5,0,1,509721
neg,NEG-C012115,Cc1ccc(C(N)=O)cc1NC(=O)c1cnn(C(C)C)c1,train,8,0,1,99995
neg,NEG-C012116,Cc1ccc(C(O)(C(=O)N/N=C/c2ccco2)c2ccc(C)cc2)cc1,train,5,0,1,308551
neg,NEG-C012118,Cc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2cccs2)cc1,train,8,0,1,304691
neg,NEG-C012119,Cc1ccc(C(O)C(=O)O)s1,train,4,0,1,434031
neg,NEG-C012120,Cc1ccc(C(O)CNC(=O)C2(c3ccccc3)CCOCC2)o1,train,5,0,1,263415
neg,NEG-C012121,Cc1ccc(C(c2sc3ncnn3c2O)N2CCCC2)o1,train,8,0,1,67057
neg,NEG-C012122,Cc1ccc(C)c(-c2cc(C(=O)NC3CCN(c4nc(C)nc5c4CCCC5)CC3)[nH]n2)c1,train,8,0,1,388292
neg,NEG-C012123,Cc1ccc(C)c(-c2csc(NC(=O)c3cccs3)n2)c1,train,6,0,1,121349
neg,NEG-C012124,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,train,8,0,1,472162
neg,NEG-C012126,Cc1ccc(C)c(C(=O)Nc2ccc(-n3ccnc3C)nc2)c1,train,8,0,1,211305
neg,NEG-C012127,Cc1ccc(C)c(C(=O)Nc2cnc(-n3nc(C)cc3C)nc2)c1,train,11,0,2,214570
neg,NEG-C012128,Cc1ccc(C)c(C2CCCN2C(=O)Nc2cnns2)c1,train,8,0,1,101105
neg,NEG-C012129,Cc1ccc(C)c(CNS(=O)(=O)c2cc(-c3csc(C)n3)sc2C)c1,train,5,0,1,217293
neg,NEG-C012131,Cc1ccc(C)c(Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)c1,train,5,0,1,290213
neg,NEG-C012132,Cc1ccc(C)c(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1,train,16,0,2,138848
neg,NEG-C012134,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1,train,4,0,1,476162
neg,NEG-C012135,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,train,4,0,1,483258
neg,NEG-C012137,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1,train,5,0,1,483871
neg,NEG-C012140,Cc1ccc(C)c(NC(=O)CSc2ncnc3nc(C)ncc23)c1,train,8,0,1,169260
neg,NEG-C012141,Cc1ccc(C)c(NC(=O)Cn2[nH]c(-c3ccc(F)cc3)cc2=O)c1,train,8,0,1,245689
neg,NEG-C012143,Cc1ccc(C)c(NC(=O)Cn2cnc3ccccc3c2=O)c1,train,5,0,1,206760
neg,NEG-C012145,Cc1ccc(C)c(NC(=S)NCCc2ccc(F)cc2)c1,train,9,0,1,174850
neg,NEG-C012146,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,train,13,0,2,463000
neg,NEG-C012148,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,train,8,0,1,486032
neg,NEG-C012149,Cc1ccc(C)c(OC(C)C(=O)Nc2ccc(-c3csc4nc(C)cc(=O)n34)cc2)c1,train,5,0,1,364669
neg,NEG-C012150,Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,train,5,0,1,542174
neg,NEG-C012151,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1,train,5,0,1,551578
neg,NEG-C012152,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,train,8,0,1,524063
neg,NEG-C012153,Cc1ccc(C)c(OCc2ccc(C(=O)Nc3ccncc3)o2)c1,train,8,0,1,246299
neg,NEG-C012154,Cc1ccc(C)c(Oc2ccc(CN3C(=O)CNC3=O)cn2)c1,train,1,0,1,167541
neg,NEG-C012155,Cc1ccc(C)c(S(=O)(=O)N2CC(c3nc4ccccc4[nH]3)C2)c1,train,8,0,1,213441
neg,NEG-C012157,Cc1ccc(C)c(S(=O)(=O)NC2(C(=O)O)CCCCC2)c1,train,16,0,2,109619
neg,NEG-C012158,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,train,7,0,1,488169
neg,NEG-C012159,Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c1,train,3,0,1,295106
neg,NEG-C012160,Cc1ccc(C)c(S(=O)(=O)NCC(=O)NCCc2ccccc2)c1,train,8,0,1,224663
neg,NEG-C012163,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(-c3ccco3)nc2)c1,train,4,0,1,210475
neg,NEG-C012164,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)c1,train,8,0,1,224908
neg,NEG-C012165,Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1,train,6,0,1,296724
neg,NEG-C012166,Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)c1,train,6,0,1,365421
neg,NEG-C012167,Cc1ccc(C)c(S(=O)(=O)Nc2ccccc2C(=O)O)c1,train,8,0,1,91684
neg,NEG-C012171,Cc1ccc(C)n1CC(=O)Nc1ccc(Cn2cncn2)cc1,train,4,0,1,176913
neg,NEG-C012172,Cc1ccc(C)n1CC(=O)Nc1nc(-c2ccccn2)cs1,train,5,0,1,128575
neg,NEG-C012173,Cc1ccc(C2(C(=O)O)CCOCC2)cc1C,train,4,0,1,72712
neg,NEG-C012174,Cc1ccc(C2(CNc3nc4[nH]ncc4c(=O)[nH]3)CCCC2)c(C)c1,train,8,0,1,262711
neg,NEG-C012175,Cc1ccc(C23CC4CC(CC(C(=O)N5CCC6(CC5)NC(=O)N(C)C6=O)(C4)C2)C3)cc1C,train,5,0,1,395585
neg,NEG-C012177,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,train,11,0,1,515584
neg,NEG-C012178,Cc1ccc(C2CC2C(=O)NNC(=S)NCc2ccccc2)cc1,train,8,0,1,256664
neg,NEG-C012180,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1,train,5,0,1,471209
neg,NEG-C012183,Cc1ccc(C2Nc3ccccc3NC3=C2C(=O)OC(C)C3)cc1,train,8,0,1,282241
neg,NEG-C012185,Cc1ccc(CC(=O)N2CCC3(CC2)CC3C(=O)O)o1,train,5,0,1,104780
neg,NEG-C012186,Cc1ccc(CC(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)cc1O,train,8,0,1,143595
neg,NEG-C012187,Cc1ccc(CC(=O)N2CCN(C(=O)C3CC3C(=O)O)CC2)cc1,train,8,0,1,224775
neg,NEG-C012189,Cc1ccc(CC(=O)NC2CCCN(c3nc(C)cc(=O)[nH]3)C2)cc1,train,5,0,1,264889
neg,NEG-C012190,Cc1ccc(CC(=O)Nc2cc(-c3ccc(C)s3)no2)cc1,train,5,0,1,164490
neg,NEG-C012191,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1,train,24,0,1,522300
neg,NEG-C012192,Cc1ccc(CC(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cn1,train,8,0,1,175889
neg,NEG-C012194,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,train,13,0,2,534719
neg,NEG-C012195,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1,train,5,0,1,472183
neg,NEG-C012196,Cc1ccc(CC(C)NC(=O)N2CCS(=O)(=O)CC2)s1,train,5,0,1,51124
neg,NEG-C012197,Cc1ccc(CC(NC(=O)OC(C)(C)C)C(=O)O)cc1,train,5,0,1,109539
neg,NEG-C012198,Cc1ccc(CC(NC(=O)c2n[nH]c3c2CCC3)c2ccccn2)cc1,train,5,0,1,313429
neg,NEG-C012200,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F,train,3,0,1,538011
neg,NEG-C012201,Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1,train,5,0,1,411238
neg,NEG-C012202,Cc1ccc(CCNC(=O)Cn2c(C)nc3onc(C)c3c2=O)cc1,train,5,0,1,219053
neg,NEG-C012205,Cc1ccc(CN(Cc2ccc(-c3ccccc3S(=O)(=O)NC#N)cc2)C(=O)c2ccccc2Cl)cc1,train,4,0,1,401665
neg,NEG-C012207,Cc1ccc(CN2CC(C(=O)CNc3ccc(F)cc3)CC2=O)cc1,train,8,0,1,284424
neg,NEG-C012210,Cc1ccc(CN2CCNCC2)cc1NC(=O)CNc1ccc(F)c(F)c1,train,5,0,1,291802
neg,NEG-C012213,Cc1ccc(CNC(=O)C2(C(C)C)COC2)cc1S(C)(=O)=O,train,5,0,1,152042
neg,NEG-C012214,Cc1ccc(CNC(=O)C2(C)CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)cc1,train,8,0,1,357494
neg,NEG-C012215,Cc1ccc(CNC(=O)CCC2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)o1,train,5,0,1,321263
neg,NEG-C012216,Cc1ccc(CNC(=O)CCSCc2c[nH]c3ccccc23)o1,train,5,0,1,217103
neg,NEG-C012217,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,train,10,0,2,493742
neg,NEG-C012218,Cc1ccc(CNC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1,train,7,0,1,267178
neg,NEG-C012220,Cc1ccc(CNC(=O)CSc2ccc(-c3ccncc3)nn2)cc1,train,5,0,1,247328
neg,NEG-C012221,Cc1ccc(CNC(=O)Cc2nnc(-c3cnccn3)o2)cc1C,train,5,0,1,168822
neg,NEG-C012223,Cc1ccc(CNC(=O)[C@H]2CCO[C@@H]2c2ccncc2)cc1F,train,5,0,1,213046
neg,NEG-C012224,Cc1ccc(CNC(=O)c2c(C)sc3ncnc(N4CCCCC4)c23)cc1,train,5,0,1,318758
neg,NEG-C012225,Cc1ccc(CNC(=O)c2ccc(-c3cncnc3)nc2)cc1C,train,5,0,1,246839
neg,NEG-C012226,Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)NC(C)(C)C)cc2)cc1,train,8,0,1,368908
neg,NEG-C012227,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1,train,8,0,1,458397
neg,NEG-C012228,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)cc1C,train,8,0,1,332893
neg,NEG-C012229,Cc1ccc(CNc2ncnc3ccc(-c4ccc(CO)o4)cc23)o1,train,8,0,1,243691
neg,NEG-C012230,Cc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1,train,5,0,1,151753
neg,NEG-C012231,Cc1ccc(COc2ccc(Cl)cc2CNc2nn[nH]n2)cc1,train,8,0,1,125838
neg,NEG-C012235,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1,train,5,0,1,550904
neg,NEG-C012236,Cc1ccc(CSCC(=O)N/N=C/c2sccc2C)cc1,train,5,0,1,135351
neg,NEG-C012237,Cc1ccc(CSc2nc3[nH]c(O)cc(=O)c3s2)cc1,train,5,0,1,58063
neg,NEG-C012242,Cc1ccc(Cc2n[nH]c(N(C)c3ccccc3)nc2=O)cc1,train,5,0,1,211399
neg,NEG-C012243,Cc1ccc(Cc2n[nH]c(Nc3ccccc3F)nc2=O)cc1,train,5,0,1,161992
neg,NEG-C012244,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,train,8,0,1,56110
neg,NEG-C012245,Cc1ccc(Cl)c(OC(C)C(=O)NC2CCS(=O)(=O)CC2)c1,train,8,0,1,105346
neg,NEG-C012246,Cc1ccc(Cl)c(S(=O)(=O)NC(=O)C(C)C)c1Cl,train,6,0,1,14010
neg,NEG-C012248,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1,train,3,0,1,512082
neg,NEG-C012250,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O,train,8,0,1,449269
neg,NEG-C012251,Cc1ccc(Cl)cc1N1CCC(CNC(=O)c2c[nH]c3ncccc23)C1,train,5,0,1,284129
neg,NEG-C012253,Cc1ccc(Cl)cc1NC(=O)C(=O)/C=C(\O)c1ccc(F)cc1,train,5,0,1,157277
neg,NEG-C012254,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,train,5,0,1,535088
neg,NEG-C012256,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O,train,5,0,1,533876
neg,NEG-C012257,Cc1ccc(Cl)cc1NC(=O)N1CCC(CC(=O)N2CCCC2)CC1,train,5,0,1,268126
neg,NEG-C012259,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1,train,8,0,1,468381
neg,NEG-C012260,Cc1ccc(Cl)cc1NC(=O)c1cc2ccc(O)cc2oc1=O,train,13,0,2,156612
neg,NEG-C012261,Cc1ccc(Cl)cc1NC(=O)c1cc2n(n1)CCN(C)S2(=O)=O,train,5,0,1,63229
neg,NEG-C012263,Cc1ccc(Cl)cc1NC(=O)c1ccc(OC2CCOCC2)nc1,train,6,0,1,212463
neg,NEG-C012265,Cc1ccc(Cl)cc1NC(=O)c1nnn(Cc2cccc(Br)c2)c1N,train,3,0,1,160860
neg,NEG-C012267,Cc1ccc(Cl)cc1NS(=O)(=O)N1CCC(C)CC1,train,5,0,1,49849
neg,NEG-C012268,Cc1ccc(Cl)cc1NS(=O)(=O)N1CCCCCC1,train,5,0,1,49854
neg,NEG-C012269,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCCC3)c2c1,train,5,0,1,478367
neg,NEG-C012270,Cc1ccc(Cl)cc1S(=O)(=O)N(C)[C@@H](C)C(=O)O,train,8,0,1,15527
neg,NEG-C012271,Cc1ccc(Cl)cc1S(=O)(=O)N1CCCC(CCC(=O)O)C1,train,8,0,1,105364
neg,NEG-C012276,Cc1ccc(F)c(C(=O)NCC(C)(O)C(=O)O)c1,train,8,0,1,26628
neg,NEG-C012280,Cc1ccc(F)c(NS(=O)(=O)c2ccsc2)c1C(=O)O,train,8,0,1,21912
neg,NEG-C012281,Cc1ccc(F)c(OCC(=O)O)c1,train,5,0,1,446202
neg,NEG-C012282,Cc1ccc(F)cc1C(=O)NC1CCC(C(=O)O)C1,train,5,0,1,66171
neg,NEG-C012283,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1,train,8,0,1,471953
neg,NEG-C012284,Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1,train,7,0,1,390674
neg,NEG-C012286,Cc1ccc(F)cc1NC(=O)C1CCCN1C(=O)Cc1ccccc1,train,8,0,1,284411
neg,NEG-C012287,Cc1ccc(F)cc1NC(=O)CS(=O)(=O)c1cccs1,train,16,0,2,38380
neg,NEG-C012288,Cc1ccc(F)cc1S(=O)(=O)N(CC(=O)O)CC1CC1,train,8,0,1,45303
neg,NEG-C012290,Cc1ccc(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)cc1,train,5,0,1,138882
neg,NEG-C012291,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,train,12,0,1,175241
neg,NEG-C012292,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,train,5,0,1,545414
neg,NEG-C012293,Cc1ccc(N2C(=O)C3N=NN(c4ccc(F)cc4)C3C2=O)cc1C,train,5,0,1,472031
neg,NEG-C012295,Cc1ccc(N2C(=O)CCSC23C(=O)Nc2ccccc23)cc1,train,10,0,1,203897
neg,NEG-C012296,Cc1ccc(N2C(=O)Nc3ccccc3S2(=O)=O)cc1Cl,train,8,0,1,56222
neg,NEG-C012297,Cc1ccc(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)c(C)c1,train,5,0,1,281102
neg,NEG-C012299,Cc1ccc(N2CC(C(=O)NCc3cc(-c4ccc(F)cc4F)on3)CC2=O)cc1,train,5,0,1,330085
neg,NEG-C012301,Cc1ccc(N2CC(C(=O)Nc3c4c(nn3C)CCC4)CC2=O)cc1,train,8,0,1,260003
neg,NEG-C012302,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,train,8,0,1,517427
neg,NEG-C012303,Cc1ccc(N2CC(C(=O)Nc3nncs3)CC2=O)cc1,train,8,0,1,61908
neg,NEG-C012305,Cc1ccc(N2CC(C(=O)O)CC2=O)cc1C,train,8,0,1,44193
neg,NEG-C012306,Cc1ccc(N2CC(C(=O)O)CC2=O)cc1F,train,8,0,1,23754
neg,NEG-C012307,Cc1ccc(N2CC(C(=O)O)CCC2=O)cc1C,train,8,0,1,69988
neg,NEG-C012308,Cc1ccc(N2CC(CNC(=O)Nc3c(F)cccc3F)CC2=O)cc1,train,8,0,1,248541
neg,NEG-C012310,Cc1ccc(N2CC(CNC(=O)c3c(F)cccc3F)OC2=O)cc1,train,5,0,1,203372
neg,NEG-C012311,Cc1ccc(N2CC(CNS(=O)(=O)c3ccc4c(c3)CCCC4)CC2=O)cc1,train,8,0,1,340897
neg,NEG-C012312,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,train,8,0,1,478786
neg,NEG-C012313,Cc1ccc(N2CC(N(C)C(=O)Cc3c[nH]c4ccccc34)C2)nn1,train,8,0,1,256938
neg,NEG-C012316,Cc1ccc(N2CC(NC(=O)NCc3ccccn3)CC2=O)cc1C,train,5,0,1,259988
neg,NEG-C012317,Cc1ccc(N2CC(NC(=O)Nc3cccc(C)n3)CC2=O)cc1,train,1,0,1,218646
neg,NEG-C012318,Cc1ccc(N2CCC(C(=O)O)C2=O)cc1C,train,4,0,1,44106
neg,NEG-C012319,Cc1ccc(N2CCC(NC(=O)C(C)NC(N)=O)C2=O)cc1,train,5,0,1,106585
neg,NEG-C012321,Cc1ccc(N2CCC(NC(=O)c3cc(F)cc(F)c3)C2=O)cc1C,train,5,0,1,245086
neg,NEG-C012322,Cc1ccc(N2CCC(NS(=O)(=O)c3cccc(F)c3)C2=O)cc1,train,10,0,1,166875
neg,NEG-C012323,Cc1ccc(N2CCCC(C(=O)Nc3ccc(F)cc3F)C2)nn1,train,8,0,1,170591
neg,NEG-C012324,Cc1ccc(N2CCCC(NC(=O)NCc3cccc(F)c3)C2)nn1,train,5,0,1,224083
neg,NEG-C012325,Cc1ccc(N2CCCC(NC(=O)c3ccc(-n4c(C)c[nH]c4=O)cc3)C2)nn1,train,2,0,1,318783
neg,NEG-C012326,Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)CCc1ccccc1,train,8,0,1,224900
neg,NEG-C012328,Cc1ccc(N2CCN(C(=O)CCC(=O)Nc3ccc4[nH]c(=O)[nH]c4n3)CC2=O)cc1,train,8,0,1,314289
neg,NEG-C012329,Cc1ccc(N2CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)nn1,train,16,0,2,130110
neg,NEG-C012330,Cc1ccc(N2CCN(CC(=O)NCCCn3ccnc3)C2=O)cc1,train,5,0,1,229304
neg,NEG-C012331,Cc1ccc(N2N=C(C(=O)O)CCC2=O)cc1Cl,train,5,0,1,22331
neg,NEG-C012332,Cc1ccc(N=C2SC(CC(=O)O)C(=O)N2C2CCCCC2)cc1,train,8,0,1,224624
neg,NEG-C012333,Cc1ccc(NC(=O)C(C)Nc2cnn(CC3CCCO3)c2)cc1C,train,5,0,1,268944
neg,NEG-C012334,Cc1ccc(NC(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)cc1,train,5,0,1,177604
neg,NEG-C012335,Cc1ccc(NC(=O)C(C)Sc2nnc(C)n2-c2cccc(Cl)c2)cc1,train,5,0,1,248405
neg,NEG-C012338,Cc1ccc(NC(=O)C2C3CCCC32)cc1C(=O)O,train,8,0,1,97758
neg,NEG-C012340,Cc1ccc(NC(=O)C2CC(=O)N(CC(C)C)C2)cc1C(=O)O,train,8,0,1,187037
neg,NEG-C012341,Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3C)C2)c(C)c1,train,8,0,1,317508
neg,NEG-C012342,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O,train,5,0,1,528368
neg,NEG-C012343,Cc1ccc(NC(=O)C2CC=CC2)cc1C(=O)O,train,8,0,1,64813
neg,NEG-C012344,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,train,8,0,1,476954
neg,NEG-C012345,Cc1ccc(NC(=O)C2CCC2)cc1C(=O)O,train,5,0,1,44111
neg,NEG-C012347,Cc1ccc(NC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)c(Cl)c1,train,8,0,1,251368
neg,NEG-C012348,Cc1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)c(O)c1,train,5,0,1,483061
neg,NEG-C012349,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1F,train,6,0,1,312802
neg,NEG-C012350,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccco2)c(C)c1,train,8,0,1,175614
neg,NEG-C012352,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccco2)c(C)c1,train,16,0,2,176303
neg,NEG-C012355,Cc1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccccc2)cc1,train,5,0,1,285857
neg,NEG-C012356,Cc1ccc(NC(=O)CCCCCC(=O)Nc2ccccc2N)cc1,train,5,0,1,294826
neg,NEG-C012357,Cc1ccc(NC(=O)CCCCCCC(=O)Nc2ccccc2N)cc1,train,5,0,1,322845
neg,NEG-C012360,Cc1ccc(NC(=O)CCc2c(C)nc3nc[nH]n3c2=O)cc1,train,8,0,1,131676
neg,NEG-C012361,Cc1ccc(NC(=O)CCc2ccc3nc[nH]c3c2)cc1Cl,train,8,0,1,163312
neg,NEG-C012362,Cc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1NS(=O)(=O)c1ccccc1,train,5,0,1,364086
neg,NEG-C012363,Cc1ccc(NC(=O)CN2CC(c3ccccc3)CC2=O)cc1C,train,5,0,1,286904
neg,NEG-C012364,Cc1ccc(NC(=O)CN2CCC(C(=O)O)CC2)c(C)c1,train,5,0,1,148343
neg,NEG-C012365,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,train,8,0,1,472170
neg,NEG-C012367,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,train,8,0,1,538688
neg,NEG-C012368,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,train,8,0,1,483190
neg,NEG-C012369,Cc1ccc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)cc1,train,8,0,1,210491
neg,NEG-C012370,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,train,8,0,1,459546
neg,NEG-C012371,Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2)c(C)c1,train,8,0,1,217150
neg,NEG-C012374,Cc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)COC(C(C)C)C4)cc1,train,5,0,1,318280
neg,NEG-C012375,Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1,train,5,0,1,211766
neg,NEG-C012376,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,train,8,0,1,478943
neg,NEG-C012378,Cc1ccc(NC(=O)Cn2c(C(C)C)nc3c(c2=O)CN(Cc2ccccc2)CC3)cc1C,train,5,0,1,394602
neg,NEG-C012379,Cc1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1C,train,5,0,1,473745
neg,NEG-C012380,Cc1ccc(NC(=O)Cn2c(C)nc3onc(C)c3c2=O)c(Cl)c1,train,5,0,1,122799
neg,NEG-C012381,Cc1ccc(NC(=O)Cn2cnc(C)c(C)c2=O)cc1Cl,train,5,0,1,92094
neg,NEG-C012382,Cc1ccc(NC(=O)Cn2cnc3c(cnn3C)c2=O)cc1C,train,8,0,1,131748
neg,NEG-C012383,Cc1ccc(NC(=O)Cn2nc(C(F)(F)F)n(C)c2=O)cc1Cl,train,8,0,1,507015
neg,NEG-C012384,Cc1ccc(NC(=O)N(C)C)c(C(=O)O)c1,train,5,0,1,15723
neg,NEG-C012385,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,train,5,0,1,475503
neg,NEG-C012387,Cc1ccc(NC(=O)N2C3CCC2CC(n2cccn2)C3)cc1C,train,5,0,1,264755
neg,NEG-C012389,Cc1ccc(NC(=O)N2CC(n3c(C(C)C)nc4ccccc43)C2)cc1,train,5,0,1,318128
neg,NEG-C012390,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1,train,8,0,1,529036
neg,NEG-C012392,Cc1ccc(NC(=O)N2CCOC3(CCOCC3)C2)cc1C,train,10,0,2,192506
neg,NEG-C012394,Cc1ccc(NC(=O)NC(C)[C@@H]2C[C@H](C(=O)O)C2(C)C)c(N(C)C)n1,train,8,0,1,236935
neg,NEG-C012397,Cc1ccc(NC(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1,train,3,0,1,343397
neg,NEG-C012398,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1,train,3,0,1,536877
neg,NEG-C012399,Cc1ccc(NC(=O)NCCNc2ccc(-n3cccn3)nn2)cc1,train,5,0,1,177815
neg,NEG-C012400,Cc1ccc(NC(=O)NCc2ccnc(N(C)C)n2)cc1Cl,train,4,0,1,98495
neg,NEG-C012402,Cc1ccc(NC(=O)NNC(=O)c2ccc(Br)cc2)cc1,train,8,0,1,86578
neg,NEG-C012403,Cc1ccc(NC(=O)NNC(=O)c2ccc(Cn3cccn3)o2)cc1,train,8,0,1,169085
neg,NEG-C012404,Cc1ccc(NC(=O)Nc2c(-c3ccncc3)nc3ccccn23)cc1C,train,8,0,1,307472
neg,NEG-C012405,Cc1ccc(NC(=O)Nc2c(C)nc(N3CCCC3)nc2C)cc1F,train,5,0,1,224134
neg,NEG-C012407,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1,train,5,0,1,497235
neg,NEG-C012409,Cc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1,train,5,0,1,389157
neg,NEG-C012410,Cc1ccc(NC(=O)Nc2ccc(NC(=O)N3CCC(C(=O)NCC4CC4)CC3)cc2)cc1,train,5,0,1,380841
neg,NEG-C012411,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,train,5,0,1,473812
neg,NEG-C012416,Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1,train,4,0,1,378441
neg,NEG-C012417,Cc1ccc(NC(=O)[C@@H](C)N)cc1OCC(F)F,train,5,0,1,29009
neg,NEG-C012418,Cc1ccc(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)c(C)c1O,train,5,0,1,70523
neg,NEG-C012420,Cc1ccc(NC(=O)c2[nH]cnc2C(=O)Nc2ccccc2)cc1,train,8,0,1,204655
neg,NEG-C012421,Cc1ccc(NC(=O)c2c(O)c3sccc3n(C)c2=O)c(Cl)c1,train,4,0,1,118567
neg,NEG-C012422,Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C)cc3)n(C)n2)cc1,train,3,0,1,283119
neg,NEG-C012423,Cc1ccc(NC(=O)c2cc(C(=O)O)nn2C)cc1,train,5,0,1,40354
neg,NEG-C012424,Cc1ccc(NC(=O)c2ccc(CN(CCN(C)C)C(=O)c3cccnc3)cc2)cc1Nc1nccc(-c2cccnc2)n1,train,5,0,1,413745
neg,NEG-C012427,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,train,4,0,1,552989
neg,NEG-C012428,Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1,train,4,0,1,405821
neg,NEG-C012429,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,train,6,0,1,472380
neg,NEG-C012430,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,train,7,0,1,548819
neg,NEG-C012432,Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1,train,5,0,1,410436
neg,NEG-C012434,Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1,train,5,0,1,492030
neg,NEG-C012436,Cc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)cc1,train,5,0,1,303071
neg,NEG-C012437,Cc1ccc(NC(=O)c2ccccc2C(=O)O)cc1NC(=O)C1CC1,train,5,0,1,246581
neg,NEG-C012439,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)Cc1ccccc1,train,8,0,1,277843
neg,NEG-C012440,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccco1,train,5,0,1,159808
neg,NEG-C012443,Cc1ccc(NC(=O)c2n[nH]nc2-c2ccccc2)cc1Cl,train,8,0,1,118734
neg,NEG-C012444,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,train,8,0,1,466000
neg,NEG-C012445,Cc1ccc(NC(=O)c2nnn(Cc3ccccc3)c2N)cc1C,train,5,0,1,214715
neg,NEG-C012446,Cc1ccc(NC(=O)c2sc(-n3cccc3)nc2C(C)C)cc1F,train,8,0,1,209666
neg,NEG-C012447,Cc1ccc(NC(=S)N/N=C/c2ccccc2Cl)cc1,train,5,0,1,87044
neg,NEG-C012448,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,train,5,0,1,475724
neg,NEG-C012449,Cc1ccc(NC(=S)NC(=O)C2CCCCC2)cc1Cl,train,8,0,1,514129
neg,NEG-C012451,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,train,8,0,1,456852
neg,NEG-C012453,Cc1ccc(NC(=S)Nc2ccc3nsnc3c2)cc1,train,10,0,2,58272
neg,NEG-C012454,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,train,4,0,1,525323
neg,NEG-C012456,Cc1ccc(NCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1,train,4,0,1,214156
neg,NEG-C012458,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)c(Cl)c1,train,5,0,1,456127
neg,NEG-C012460,Cc1ccc(NS(=O)(=O)c2cc(OCC(=O)Nc3nncs3)c(C)cc2Cl)cc1,train,5,0,1,205968
neg,NEG-C012462,Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1N1CCCCC1=O,train,6,0,1,213163
neg,NEG-C012463,Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12,train,8,0,1,157017
neg,NEG-C012464,Cc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Br)cc3)c2)c(C)c1,train,5,0,1,277092
neg,NEG-C012466,Cc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1C,train,5,0,1,349335
neg,NEG-C012467,Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,train,5,0,1,85186
neg,NEG-C012469,Cc1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1,train,4,0,1,202257
neg,NEG-C012470,Cc1ccc(Nc2cccc(C(=O)NCC3(C)CCNCC3)c2)nn1,train,8,0,1,267476
neg,NEG-C012471,Cc1ccc(Nc2n[nH]nc2C(=O)N(C)Cc2ccccc2)cc1C,train,8,0,1,256964
neg,NEG-C012472,Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1C,train,5,0,1,315810
neg,NEG-C012473,Cc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)cc1,train,3,0,1,91182
neg,NEG-C012474,Cc1ccc(Nc2nc(C(=O)NCCc3c(C)noc3C)nc3ccccc23)cc1,train,8,0,1,352680
neg,NEG-C012475,Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)n2)cc1,train,8,0,1,367607
neg,NEG-C012476,Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl,train,4,0,1,456132
neg,NEG-C012477,Cc1ccc(Nc2nc(Nc3ccccc3)nc3c2cnn3C)c(C)c1,train,1,0,1,283513
neg,NEG-C012478,Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1,train,5,0,1,482430
neg,NEG-C012479,Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1,train,8,0,1,397647
neg,NEG-C012481,Cc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Br,train,3,0,1,485610
neg,NEG-C012484,Cc1ccc(O)c(C(=O)NCC(=O)NC2CCCCC2)c1,train,4,0,1,148174
neg,NEG-C012485,Cc1ccc(O)c(C(CC(=O)NCc2ccco2)c2ccccc2)c1,train,8,0,1,311922
neg,NEG-C012486,Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1,train,5,0,1,159836
neg,NEG-C012488,Cc1ccc(O)c(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c1,train,8,0,1,258365
neg,NEG-C012489,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21,train,2,0,1,480208
neg,NEG-C012490,Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1,train,8,0,1,207882
neg,NEG-C012491,Cc1ccc(OC2CCCN(C(=O)c3cc(C)oc3C)C2)nn1,train,8,0,1,183395
neg,NEG-C012493,Cc1ccc(OC2CCN(C(=O)c3ccc4cc[nH]c4c3)C2)nc1,train,3,0,1,249199
neg,NEG-C012494,Cc1ccc(OCC(=O)N/N=C/c2cc3c(cc2Cl)OCO3)cc1,train,5,0,1,161251
neg,NEG-C012495,Cc1ccc(OCC(=O)N/N=C2\CCOc3c(C)cccc32)cc1,train,4,0,1,252635
neg,NEG-C012496,Cc1ccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,375438
neg,NEG-C012497,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,train,5,0,1,482588
neg,NEG-C012498,Cc1ccc(OCC(=O)NCCCNC(=O)c2cccnc2)cc1,train,8,0,1,221198
neg,NEG-C012499,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,train,3,0,1,517813
neg,NEG-C012500,Cc1ccc(OCC(=O)NNC(=O)COc2ccccc2)cc1,train,5,0,1,171652
neg,NEG-C012504,Cc1ccc(OCCCC(=O)Nc2nnc(C(C)C)s2)c(C)c1,train,5,0,1,189833
neg,NEG-C012506,Cc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1C,train,5,0,1,97564
neg,NEG-C012508,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,train,4,0,1,537657
neg,NEG-C012509,Cc1ccc(OCc2nnc(NC(=O)Cc3cccs3)s2)cc1,train,8,0,1,124250
neg,NEG-C012510,Cc1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1,train,5,0,1,304644
neg,NEG-C012511,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,train,8,0,1,481847
neg,NEG-C012514,Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cc1C(=O)O,train,5,0,1,361732
neg,NEG-C012515,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1,train,8,0,1,241831
neg,NEG-C012516,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1,train,8,0,1,329368
neg,NEG-C012518,Cc1ccc(S(=O)(=O)CC(=O)c2ccc3ccccc3c2)cc1,train,4,0,1,242290
neg,NEG-C012519,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,train,8,0,1,516639
neg,NEG-C012522,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2)cc1,train,8,0,1,178023
neg,NEG-C012524,Cc1ccc(S(=O)(=O)CCCN2C(=O)NC(C)(c3ccc(F)cc3F)C2=O)cc1,train,8,0,1,281641
neg,NEG-C012525,Cc1ccc(S(=O)(=O)Cc2nc(=O)c3ccccc3[nH]2)cc1,train,8,0,1,121140
neg,NEG-C012526,Cc1ccc(S(=O)(=O)Cc2nc3ccccc3[nH]c2=O)cc1,train,8,0,1,121132
neg,NEG-C012527,Cc1ccc(S(=O)(=O)Cc2noc(CCNS(=O)(=O)c3ccc(C)cc3)n2)cc1,train,5,0,1,256601
neg,NEG-C012529,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C,train,6,0,1,298992
neg,NEG-C012531,Cc1ccc(S(=O)(=O)N(C)CCc2c[nH]c3ccccc23)cc1,train,5,0,1,217112
neg,NEG-C012533,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccc(Cl)cc2)cc1,train,8,0,1,364280
neg,NEG-C012534,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,train,3,0,1,523668
neg,NEG-C012537,Cc1ccc(S(=O)(=O)N/N=C2\C(C)CCC3(O)C(C)CCC(C(C)C)C23)cc1,train,8,0,1,346669
neg,NEG-C012538,Cc1ccc(S(=O)(=O)N2C(=O)CNc3ccccc32)cc1,train,5,0,1,87948
neg,NEG-C012539,Cc1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1C,train,8,0,1,127329
neg,NEG-C012540,Cc1ccc(S(=O)(=O)N2CC3CCC2C3)cc1C(=O)O,train,8,0,1,70469
neg,NEG-C012543,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1,train,4,0,1,474737
neg,NEG-C012545,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)s1,train,8,0,1,4076
neg,NEG-C012546,Cc1ccc(S(=O)(=O)N2CCCC2c2nc(-c3n[nH]c4ccccc34)no2)cc1,train,8,0,1,280660
neg,NEG-C012547,Cc1ccc(S(=O)(=O)N2CCCC2c2nncn2C)cc1C(N)=O,train,5,0,1,104118
neg,NEG-C012548,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCC1CCC(F)(F)CC1,train,5,0,1,298590
neg,NEG-C012549,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O,train,8,0,1,48048
neg,NEG-C012550,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1,train,8,0,1,48064
neg,NEG-C012551,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1,train,8,0,1,28525
neg,NEG-C012553,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3cccc4ccccc34)CC2)cc1,train,8,0,1,367379
neg,NEG-C012554,Cc1ccc(S(=O)(=O)N2CCOC(CC(=O)O)C2)cc1C,train,8,0,1,74822
neg,NEG-C012556,Cc1ccc(S(=O)(=O)N2CCc3ccccc32)c(C)c1NS(C)(=O)=O,train,5,0,1,180491
neg,NEG-C012557,Cc1ccc(S(=O)(=O)NC(=O)C2CCOC(C)C2)c(C)c1,train,6,0,1,109544
neg,NEG-C012558,Cc1ccc(S(=O)(=O)NC(=O)COc2ccccc2C)cc1,train,8,0,1,132779
neg,NEG-C012559,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,train,9,0,1,108724
neg,NEG-C012560,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,train,11,0,1,76877
neg,NEG-C012561,Cc1ccc(S(=O)(=O)NC(=O)Nc2nc3ccccc3s2)cc1,train,8,0,1,86113
neg,NEG-C012562,Cc1ccc(S(=O)(=O)NC(=O)OCc2ccccc2F)cc1,train,5,0,1,87815
neg,NEG-C012563,Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(-c3ccccc3)n2)cc1,train,5,0,1,207508
neg,NEG-C012564,Cc1ccc(S(=O)(=O)NC(=O)c2ccco2)cc1C,train,8,0,1,40818
neg,NEG-C012565,Cc1ccc(S(=O)(=O)NC(=O)c2ccn(Cc3ccccc3)n2)cc1,train,4,0,1,207513
neg,NEG-C012569,Cc1ccc(S(=O)(=O)NC(C(=O)O)C(C)O)cc1,train,8,0,1,16999
neg,NEG-C012571,Cc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)c(C)c1N(C)S(C)(=O)=O,train,5,0,1,110855
neg,NEG-C012572,Cc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)cc1,train,5,0,1,28686
neg,NEG-C012573,Cc1ccc(S(=O)(=O)NC2C=CC(C(=O)O)C2)cc1C,train,5,0,1,70477
neg,NEG-C012575,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C,train,8,0,1,526386
neg,NEG-C012576,Cc1ccc(S(=O)(=O)NC2CC2)cc1C(N)=O,train,16,0,1,15830
neg,NEG-C012577,Cc1ccc(S(=O)(=O)NC2CN(c3cnccn3)C2)cc1Cl,train,8,0,1,63171
neg,NEG-C012578,Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccccc2Cl)cc1,train,5,0,1,163741
neg,NEG-C012579,Cc1ccc(S(=O)(=O)NCC(O)C(=O)O)c(C)c1,train,8,0,1,16986
neg,NEG-C012581,Cc1ccc(S(=O)(=O)NCC2(O)CCCC2)s1,train,5,0,1,448387
neg,NEG-C012584,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1C,train,8,0,1,255332
neg,NEG-C012585,Cc1ccc(S(=O)(=O)NCC2COc3ccccc3O2)cc1,train,5,0,1,132795
neg,NEG-C012586,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2c(C)cccc2C)cc1,train,8,0,1,224686
neg,NEG-C012587,Cc1ccc(S(=O)(=O)NCCCNC(=O)c2ccco2)cc1,train,8,0,1,99610
neg,NEG-C012588,Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccccn2)cc1,train,5,0,1,96743
neg,NEG-C012590,Cc1ccc(S(=O)(=O)NC[C@H](O)C(=O)O)c2cccnc12,train,8,0,1,42285
neg,NEG-C012591,Cc1ccc(S(=O)(=O)NCc2cncc(-c3ccco3)c2)cc1C,train,8,0,1,210549
neg,NEG-C012592,Cc1ccc(S(=O)(=O)NCc2nnc3n2CCN(C)C3=O)c(C)c1,train,8,0,1,104128
neg,NEG-C012593,Cc1ccc(S(=O)(=O)NNC(=O)CC2CCS(=O)(=O)C2)cc1,train,5,0,1,49156
neg,NEG-C012594,Cc1ccc(S(=O)(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1,train,8,0,1,169966
neg,NEG-C012595,Cc1ccc(S(=O)(=O)NO)o1,train,5,0,1,427793
neg,NEG-C012597,Cc1ccc(S(=O)(=O)Nc2c(C)ccc3nsnc23)cc1,train,5,0,1,59552
neg,NEG-C012598,Cc1ccc(S(=O)(=O)Nc2c(C)nc(N3CCCC3)nc2C)cc1,train,4,0,1,188236
neg,NEG-C012599,Cc1ccc(S(=O)(=O)Nc2c3c(nn2C)CCC3)c(F)c1,train,8,0,1,65972
neg,NEG-C012600,Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(C#N)s3)ccc2C)cc1,train,8,0,1,241624
neg,NEG-C012602,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1,train,10,0,1,510551
neg,NEG-C012603,Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1,train,8,0,1,361786
neg,NEG-C012604,Cc1ccc(S(=O)(=O)Nc2cc(F)c(F)cc2NS(=O)(=O)c2ccc(C)cc2)cc1,train,8,0,1,277344
neg,NEG-C012605,Cc1ccc(S(=O)(=O)Nc2ccc(-c3ccccc3)cc2)c(C)c1,train,6,0,1,280773
neg,NEG-C012606,Cc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)cc1,train,4,0,1,199033
neg,NEG-C012608,Cc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1N,train,6,0,1,507182
neg,NEG-C012610,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1C,train,6,0,1,317659
neg,NEG-C012611,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)c(C)c1,train,6,0,1,334241
neg,NEG-C012612,Cc1ccc(S(=O)(=O)Nc2ccc3onc(CN(C)C)c3c2)cc1,train,8,0,1,176114
neg,NEG-C012615,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)c2ccccc12,train,8,0,1,202696
neg,NEG-C012617,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3c(=O)o2)cc1,train,8,0,1,84150
neg,NEG-C012618,Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1,train,8,0,1,303821
neg,NEG-C012619,Cc1ccc(S(=O)(=O)Nc2nc3nc(C)cc(=O)n3[nH]2)cc1,train,8,0,1,40690
neg,NEG-C012620,Cc1ccc(S(=O)(=O)Nc2nocc2C2CC2)cc1C,train,5,0,1,66585
neg,NEG-C012623,Cc1ccc(S(=O)(=O)O)cc1,train,21,0,1,434045
neg,NEG-C012624,Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,train,5,0,1,317904
neg,NEG-C012625,Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3)[nH]n3c(=O)cc(C)nc23)cc1,train,8,0,1,278339
neg,NEG-C012626,Cc1ccc(S(=O)(=O)n2ccc(C(=O)O)c2)cc1,train,5,0,1,23322
neg,NEG-C012627,Cc1ccc(S(=O)(=O)n2ccn(CC(=O)Nc3cccc(F)c3)c2=O)cc1,train,8,0,1,203727
neg,NEG-C012629,Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)NCC(=O)O,train,8,0,1,4172
neg,NEG-C012631,Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(c2ncnc3sccc23)CC1,train,5,0,1,215162
neg,NEG-C012633,Cc1ccc(SCC(=O)Nc2ccc3nc(C)sc3c2)cc1,train,5,0,1,164937
neg,NEG-C012634,Cc1ccc(SCc2nc3ccccc3cc2C(=O)O)cc1,train,5,0,1,202610
neg,NEG-C012635,Cc1ccc(SCc2nnc(NC(=O)c3ccccc3)s2)cc1,train,5,0,1,162605
neg,NEG-C012636,Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1,train,3,0,1,84230
neg,NEG-C012637,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1,train,7,0,1,491008
neg,NEG-C012638,Cc1ccc([C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C(=O)O)cc1,train,8,0,1,191964
neg,NEG-C012640,Cc1ccc2[nH]c(C(=O)NC3CCCc4c3cnn4CCO)cc2c1,train,8,0,1,259845
neg,NEG-C012643,Cc1ccc2[nH]c(C(=O)O)c(Cl)c2c1,train,8,0,1,7713
neg,NEG-C012644,Cc1ccc2[nH]c(C(=O)O)cc2c1,train,5,0,1,9628
neg,NEG-C012645,Cc1ccc2[nH]c(CNCCCOc3ccccc3)cc(=O)c2c1,train,5,0,1,286821
neg,NEG-C012646,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1,train,5,0,1,509216
neg,NEG-C012647,Cc1ccc2[nH]c(SCC(=O)N3CCOCC3)nc2c1C,train,8,0,1,102918
neg,NEG-C012649,Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1,train,8,0,1,21072
neg,NEG-C012650,Cc1ccc2[nH]cc(C(=O)O)c2c1,train,3,0,1,9633
neg,NEG-C012651,Cc1ccc2[nH]cc(CCC(=O)N3CCN4C(=O)NC(=O)C4C3)c2c1,train,8,0,1,218967
neg,NEG-C012653,Cc1ccc2[nH]cc(CCNC(=O)CCC(=O)N3CCSc4c3c(C)nn4-c3ccccc3)c2c1,train,5,0,1,392778
neg,NEG-C012654,Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1,train,8,0,1,492111
neg,NEG-C012658,Cc1ccc2c(=O)c(C(=O)Nc3ccc(C)c(C)c3)c[nH]c2n1,train,6,0,1,206823
neg,NEG-C012659,Cc1ccc2c(=O)c(C(=O)O)c[nH]c2c1,train,8,0,1,21080
neg,NEG-C012660,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,train,6,0,1,546133
neg,NEG-C012661,Cc1ccc2c(C(=O)NC3CCN(C)CC3)cc(NC(=O)C(C)C)cc2n1,train,5,0,1,324177
neg,NEG-C012662,Cc1ccc2c(C(=O)O)c[nH]c2c1,train,5,0,1,9623
neg,NEG-C012663,Cc1ccc2c(C)c(C(=O)Nc3nonc3-c3cccs3)oc2c1,train,5,0,1,158031
neg,NEG-C012664,Cc1ccc2c(C)c(C(=O)O)sc2n1,train,5,0,1,9718
neg,NEG-C012666,Cc1ccc2c(Cl)c(C(=O)N/N=C/c3cccc(O)c3)sc2c1,train,5,0,1,157373
neg,NEG-C012667,Cc1ccc2c(Cl)c(C(=O)Nc3ccc(C(N)=O)cc3)sc2c1,train,4,0,1,157369
neg,NEG-C012668,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,train,5,0,1,527361
neg,NEG-C012669,Cc1ccc2c(NC(=O)c3ccc(OC(C)C)cc3)cccc2n1,train,5,0,1,282295
neg,NEG-C012671,Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1,train,4,0,1,408455
neg,NEG-C012674,Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12,train,5,0,1,347577
neg,NEG-C012675,Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12,train,6,0,1,390577
neg,NEG-C012677,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O,train,8,0,1,466067
neg,NEG-C012679,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)O)C2=O,train,5,0,1,23296
neg,NEG-C012681,Cc1ccc2c(c1)C(O)(CC(=O)c1ccc(C3CCCCC3)cc1)C(=O)N2,train,1,0,1,492524
neg,NEG-C012685,Cc1ccc2c(c1)CCN2C(=O)Nc1cnc(C)nc1,train,8,0,1,93960
neg,NEG-C012686,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,train,8,0,1,489177
neg,NEG-C012688,Cc1ccc2c(c1)NC(=O)c1cc(NC(=O)C3CC3)ccc1O2,train,4,0,1,204085
neg,NEG-C012690,Cc1ccc2c(c1)SC(C(=O)O)C2,train,4,0,1,751
neg,NEG-C012691,Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1c[nH]c(C(F)(F)F)c1,train,8,0,1,216550
neg,NEG-C012693,Cc1ccc2c(c1CCC(=O)O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2,train,5,0,1,286256
neg,NEG-C012694,Cc1ccc2c(ccn2CCC(=O)O)c1,train,5,0,1,449556
neg,NEG-C012696,Cc1ccc2cc(C(=O)O)[nH]c2c1,train,8,0,1,9642
neg,NEG-C012697,Cc1ccc2cc(C(=O)O)c(C)nc2c1,train,4,0,1,22962
neg,NEG-C012698,Cc1ccc2cc(CCC(=O)NCCN3CCc4ccccc4C3)c(=O)[nH]c2c1,train,4,0,1,368035
neg,NEG-C012699,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1,train,8,0,1,529977
neg,NEG-C012701,Cc1ccc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)sc2c1,train,6,0,1,274867
neg,NEG-C012702,Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCCC3CC3(C)NC(=O)NC3=O)c2c1,train,6,0,1,376799
neg,NEG-C012703,Cc1ccc2nc(C(=O)N3CCCC3)cc(Nc3ccccc3)c2c1,train,4,0,1,310913
neg,NEG-C012704,Cc1ccc2nc(C)c(C(=O)N/N=C/c3c[nH]c4ccccc34)cc2c1,train,5,0,1,305573
neg,NEG-C012708,Cc1ccc2nc(C3CCCN3C(=O)c3cn(-c4ccc(C(F)(F)F)cn4)nn3)[nH]c2c1,train,5,0,1,305128
neg,NEG-C012709,Cc1ccc2nc(CN(CCN(Cc3nc4ccc(C)cc4[nH]3)Cc3nc4ccc(C)cc4[nH]3)Cc3nc4ccc(C)cc4[nH]3)[nH]c2c1,train,5,0,1,417747
neg,NEG-C012710,Cc1ccc2nc(CSc3nc4c(cc3C#N)CCCC4)[nH]c2c1,train,5,0,1,247346
neg,NEG-C012711,Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC3(N)COC3)c2c1,train,6,0,1,340039
neg,NEG-C012712,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,train,8,0,1,466516
neg,NEG-C012716,Cc1ccc2nc(NC(=O)Cc3ccc4c(c3)CCO4)sc2c1,train,9,0,2,203902
neg,NEG-C012717,Cc1ccc2nc(NC(=O)Cc3noc4ccc(C)cc34)sc2c1,train,4,0,1,202024
neg,NEG-C012718,Cc1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1,train,8,0,1,83767
neg,NEG-C012719,Cc1ccc2nc(NC(=O)c3cc4nc(C)ccc4o3)sc2c1,train,1,0,1,158014
neg,NEG-C012720,Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3c(C)n[nH]c3C)nc2c1,train,8,0,1,279301
neg,NEG-C012721,Cc1ccc2nc(SCC(=O)N(C(C)C)C(C)C)[nH]c2c1,train,8,0,1,151193
neg,NEG-C012722,Cc1ccc2nc(SCC(=O)Nc3ccc(C)c(C)c3)[nH]c2c1,train,8,0,1,214141
neg,NEG-C012723,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,train,8,0,1,456073
neg,NEG-C012724,Cc1ccc2ncc3c(=O)n(CC(=O)Nc4ccccc4)[nH]c3c2c1,train,8,0,1,242022
neg,NEG-C012726,Cc1ccc2ncnc(N3Cc4nc(C)[nH]c(=O)c4C3)c2c1,train,3,0,1,124643
neg,NEG-C012727,Cc1ccc2ncnc(NC3CC(=O)N(C)C3)c2c1,train,5,0,1,66929
neg,NEG-C012728,Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1,train,5,0,1,476025
neg,NEG-C012729,Cc1ccc2ncnc(NCC3(S(C)(=O)=O)CC3)c2c1,train,8,0,1,68803
neg,NEG-C012730,Cc1ccc2oc(=O)n(CCC(=O)O)c2c1,train,8,0,1,12273
neg,NEG-C012732,Cc1ccc2oc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2n1,train,8,0,1,116480
neg,NEG-C012733,Cc1ccc2oc(C(=O)Nc3cccc(Br)c3)cc2n1,train,5,0,1,81967
neg,NEG-C012734,Cc1ccc2oc(C(=O)Nc3cccc(Cl)c3C)cc2n1,train,3,0,1,118453
neg,NEG-C012735,Cc1ccc2oc(C(=O)O)cc(=O)c2c1,train,8,0,1,20274
neg,NEG-C012737,Cc1ccc2oc(N3CCN(CCS(=O)(=O)CC(=O)O)CC3)nc2c1,train,5,0,1,146044
neg,NEG-C012738,Cc1ccc2onc(CC(=O)Nc3cc(F)cc(F)c3)c2c1,train,8,0,1,117264
neg,NEG-C012740,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,train,6,0,1,527831
neg,NEG-C012742,Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1,train,5,0,1,311513
neg,NEG-C012743,Cc1cccc(-c2[nH]c(C34CCC(C(N)=O)(CC3)CC4)nc2-c2ccc3c(c2)OCO3)n1,train,5,0,1,377328
neg,NEG-C012744,Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1,train,8,0,1,329262
neg,NEG-C012745,Cc1cccc(-c2cc(C(=O)O)on2)c1,train,4,0,1,21050
neg,NEG-C012746,Cc1cccc(-c2cc(C(F)(F)F)nc(NNC(N)=S)n2)c1,train,8,0,1,38175
neg,NEG-C012747,Cc1cccc(-c2cc3ccc(N(C)C)cc3c(NC(=O)CCC(=O)O)n2)c1,train,5,0,1,336130
neg,NEG-C012748,Cc1cccc(-c2cc3nc(-c4ccc(C)o4)c(C#N)c(N)n3n2)c1,train,4,0,1,240532
neg,NEG-C012750,Cc1cccc(-c2cncc(C(=O)NC3CCOC3)c2)c1,train,8,0,1,171314
neg,NEG-C012751,Cc1cccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)c1,train,8,0,1,199792
neg,NEG-C012752,Cc1cccc(-c2nc(C(=O)N3CC(=O)N(C)C(C)C3)c(C)[nH]2)c1,train,5,0,1,225093
neg,NEG-C012754,Cc1cccc(-c2nc(C)c(CCNS(=O)(=O)c3ccccc3F)s2)c1,train,5,0,1,248720
neg,NEG-C012755,Cc1cccc(-c2nc(NC(=O)CSC(C)(C)C)n[nH]2)n1,train,5,0,1,74339
neg,NEG-C012756,Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=S)N(C)C)c1,train,8,0,1,211808
neg,NEG-C012757,Cc1cccc(-c2nc3nc(C)cc(Nc4cccc5nsnc45)n3n2)c1,train,5,0,1,240679
neg,NEG-C012758,Cc1cccc(-c2nc3nc(CN4CCCC4)cc(=O)n3[nH]2)c1,train,11,0,2,176848
neg,NEG-C012759,Cc1cccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)c2ccnn2C)c1,train,10,0,2,316302
neg,NEG-C012760,Cc1cccc(-c2ncccc2CNS(=O)(=O)c2cccs2)c1,train,5,0,1,164715
neg,NEG-C012761,Cc1cccc(-c2nnc(-c3nc(NCCc4cnc[nH]4)c4ccccc4n3)o2)c1,train,5,0,1,330780
neg,NEG-C012764,Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1,train,8,0,1,457490
neg,NEG-C012765,Cc1cccc(-n2nc3c(c2NC(=O)Cc2cccs2)CSC3)c1C,train,8,0,1,249958
neg,NEG-C012766,Cc1cccc(-n2ncc(C(=O)O)c2C(F)(F)F)c1,train,10,0,2,35031
neg,NEG-C012767,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,train,6,0,1,528118
neg,NEG-C012769,Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1,train,2,0,1,356377
neg,NEG-C012770,Cc1cccc(=O)n1CC(C)(O)C(=O)O,train,8,0,1,3948
neg,NEG-C012771,Cc1cccc(C(=O)N2CCC(CC(=O)O)CC2)c1C,train,5,0,1,147131
neg,NEG-C012773,Cc1cccc(C(=O)N2CCCCC2C(=O)O)c1,train,8,0,1,69942
neg,NEG-C012774,Cc1cccc(C(=O)N2CCCCC2C(=O)O)c1C,train,8,0,1,104586
neg,NEG-C012775,Cc1cccc(C(=O)N2CCC[C@@H]2C(=O)O)c1,train,5,0,1,44153
neg,NEG-C012776,Cc1cccc(C(=O)N2CCOCC2CC(=O)O)c1Cl,train,4,0,1,65595
neg,NEG-C012777,Cc1cccc(C(=O)N2N=C(c3ccncc3)CC2(O)C(F)(F)F)c1,train,5,0,1,159237
neg,NEG-C012778,Cc1cccc(C(=O)NC(=S)NNC(=O)Cc2ccccc2)c1,train,5,0,1,167277
neg,NEG-C012779,Cc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1,train,5,0,1,74593
neg,NEG-C012780,Cc1cccc(C(=O)NC(c2nnc(SCC(=O)Nc3nccs3)n2C)C(C)C)c1,train,8,0,1,293687
neg,NEG-C012781,Cc1cccc(C(=O)NC2(C(=O)O)CCC2)c1,train,8,0,1,44116
neg,NEG-C012784,Cc1cccc(C(=O)NCC(=O)O)c1,train,8,0,1,1852
neg,NEG-C012785,Cc1cccc(C(=O)NCC(C)NC(=O)c2cccc(C)c2)c1,train,5,0,1,258871
neg,NEG-C012786,Cc1cccc(C(=O)NCCc2ccc(C(=O)O)cc2)n1,train,5,0,1,127092
neg,NEG-C012787,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1,train,5,0,1,495263
neg,NEG-C012788,Cc1cccc(C(=O)NCCn2cc(-c3ccccc3)nn2)c1F,train,10,0,1,206453
neg,NEG-C012789,Cc1cccc(C(=O)NCc2nnc3n2CCC(C(F)(F)F)C3)c1,train,5,0,1,130298
neg,NEG-C012793,Cc1cccc(C(=O)Nc2c(C(=O)N3CCC(C)CC3)[nH]c3ccc(C)cc23)c1,train,8,0,1,368008
neg,NEG-C012795,Cc1cccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)c1,train,8,0,1,241064
neg,NEG-C012796,Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cccnc3)cc2)c1,train,8,0,1,305678
neg,NEG-C012797,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,train,6,0,1,537211
neg,NEG-C012798,Cc1cccc(C(=O)Nc2ccc(C(=O)n3nc(C)cc3C)cc2)c1,train,5,0,1,280039
neg,NEG-C012799,Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,train,8,0,1,217697
neg,NEG-C012800,Cc1cccc(C(=O)Nc2cccc(OC(=O)c3cccc(C)c3)c2)c1,train,5,0,1,330880
neg,NEG-C012801,Cc1cccc(C(=O)Nc2ncc(CN3CCOCC3)s2)c1,train,8,0,1,137978
neg,NEG-C012802,Cc1cccc(C(=O)Nc2nnc(-c3c(C)cc(C)cc3C)s2)c1,train,5,0,1,249846
neg,NEG-C012804,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1,train,8,0,1,453504
neg,NEG-C012806,Cc1cccc(C(=O)O)c1O,train,5,0,1,438561
neg,NEG-C012807,Cc1cccc(C(C)C)c1NC(=O)c1cnc(N)cn1,train,5,0,1,99896
neg,NEG-C012808,Cc1cccc(C(NC(=O)N(C)C2CCOCC2)C(=O)O)c1,train,5,0,1,148539
neg,NEG-C012810,Cc1cccc(C(c2sc3nc(C)nn3c2O)N2CC(C)OC(C)C2)c1,train,8,0,1,265518
neg,NEG-C012811,Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12,train,5,0,1,408632
neg,NEG-C012812,Cc1cccc(C)c1C(=O)N1CCCC(C(=O)O)C1,train,8,0,1,104618
neg,NEG-C012813,Cc1cccc(C)c1CNC(=O)c1cn(CC(=O)O)nn1,train,8,0,1,67174
neg,NEG-C012814,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12,train,5,0,1,543287
neg,NEG-C012815,Cc1cccc(C)c1C[C@@H](NC(=O)OC(C)(C)C)C(=O)O,train,5,0,1,152037
neg,NEG-C012816,Cc1cccc(C)c1N(CC(=O)Nc1ccc(-c2ncon2)cc1)C(=O)C1CCS(=O)(=O)CC1,train,5,0,1,367486
neg,NEG-C012817,Cc1cccc(C)c1NC(=O)C1=Cc2cc(Cl)ccc2OC=C1,train,8,0,1,241033
neg,NEG-C012818,Cc1cccc(C)c1NC(=O)C1CC(=O)N(Cc2ccccc2)C1,train,8,0,1,286937
neg,NEG-C012821,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1,train,8,0,1,472818
neg,NEG-C012823,Cc1cccc(C)c1NC(=O)CSc1nc(=O)c2ccccc2[nH]1,train,8,0,1,207198
neg,NEG-C012824,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,train,8,0,1,513104
neg,NEG-C012826,Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,train,16,0,1,89363
neg,NEG-C012827,Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,train,5,0,1,125077
neg,NEG-C012828,Cc1cccc(C)c1NC(=O)c1ccccc1NC(=O)c1ccccc1,train,8,0,1,331442
neg,NEG-C012829,Cc1cccc(C)c1NC(=O)c1cnn(CCN2CCCCC2)c1,train,5,0,1,268673
neg,NEG-C012830,Cc1cccc(C)c1NC1=NC(=S)N(CC#N)C12CCC(C)CC2,train,8,0,1,265880
neg,NEG-C012831,Cc1cccc(C)c1NCC(=O)O,train,4,0,1,3649
neg,NEG-C012832,Cc1cccc(C)c1NS(=O)(=O)c1c(C)cc(C)c(-n2cnnn2)c1C,train,8,0,1,222203
neg,NEG-C012834,Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C2CC2)cc1,train,8,0,1,217600
neg,NEG-C012835,Cc1cccc(C)c1OCC(=O)NNC(=S)NC(=O)C1CC1,train,8,0,1,459283
neg,NEG-C012837,Cc1cccc(C)c1OCC(=O)Nc1cccc(NC(=O)COc2c(C)cccc2C)c1,train,5,0,1,386221
neg,NEG-C012838,Cc1cccc(C)c1OCC(=O)Nc1nnc(C2CCCO2)s1,train,5,0,1,138942
neg,NEG-C012841,Cc1cccc(C2(NC(=O)C3CCS(=O)(=O)c4ccccc43)CCCC2)c1,train,5,0,1,340359
neg,NEG-C012842,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,train,8,0,1,489514
neg,NEG-C012845,Cc1cccc(CC(=O)NCC(O)c2ccc(-c3ccco3)o2)c1,train,5,0,1,250882
neg,NEG-C012848,Cc1cccc(CC(=O)Nc2cc(-c3cccs3)nn2-c2nc(=O)c3c([nH]2)CCCC3)c1,train,1,0,1,364871
neg,NEG-C012850,Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1,train,5,0,1,323043
neg,NEG-C012852,Cc1cccc(CCNC(=O)N2CCc3ccc(O)cc3C2)c1,train,5,0,1,258779
neg,NEG-C012854,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,train,8,0,1,545991
neg,NEG-C012855,Cc1cccc(CNC2(C(N)=O)CCS(=O)(=O)CC2)c1,train,5,0,1,75306
neg,NEG-C012856,Cc1cccc(CS(=O)(=O)NCC(O)Cc2ccccc2)c1,train,8,0,1,469786
neg,NEG-C012858,Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccco3)nc2)c1,train,6,0,1,210479
neg,NEG-C012861,Cc1cccc(CS(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)c1,train,8,0,1,217674
neg,NEG-C012864,Cc1cccc(CS(=O)(=O)Nc2cnn(C3CCOCC3)c2)c1,train,8,0,1,145810
neg,NEG-C012866,Cc1cccc(Cn2cc(C(=O)O)c(S(=O)(=O)N3CCSCC3)n2)c1,train,5,0,1,139454
neg,NEG-C012867,Cc1cccc(Cn2nccc2NC(=O)C2CCOCC2)c1,train,8,0,1,182944
neg,NEG-C012868,Cc1cccc(F)c1CNC(=O)C1CC(=O)N(C2CCCC2)C1,train,5,0,1,227031
neg,NEG-C012871,Cc1cccc(N2C(=O)NC(CCC(=O)N3Cc4ccccc4-c4ccccc4C3)C2=O)c1,train,5,0,1,391427
neg,NEG-C012872,Cc1cccc(N2CC(C(=O)Nc3ccnn3C(C)(C)C)CC2=O)c1C,train,8,0,1,296754
neg,NEG-C012873,Cc1cccc(N2CC(C(=O)O)CC2=O)c1C,train,8,0,1,44206
neg,NEG-C012876,Cc1cccc(N2CCN(C(=O)c3[nH]nc4c(=O)[nH]cnc34)CC2)c1C,train,5,0,1,219678
neg,NEG-C012878,Cc1cccc(N2N=C(C(=O)O)CCC2=O)c1,train,5,0,1,24302
neg,NEG-C012879,Cc1cccc(NC(=O)C2CCCN(c3ncnc4onc(-c5ccc(F)cc5)c34)C2)n1,train,8,0,1,349860
neg,NEG-C012880,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,train,5,0,1,539842
neg,NEG-C012882,Cc1cccc(NC(=O)CCCCC(=O)Nc2cccc(C)c2)c1,train,8,0,1,292340
neg,NEG-C012883,Cc1cccc(NC(=O)CCSc2nnnn2-c2ccccc2)c1,train,5,0,1,169222
neg,NEG-C012884,Cc1cccc(NC(=O)CCc2nc3cc(Cl)ccc3n(CC(C)C)c2=O)c1,train,8,0,1,337075
neg,NEG-C012886,Cc1cccc(NC(=O)COC(=O)C2C3CCC(C3)C2C(=O)c2ccccc2)c1C,train,5,0,1,378538
neg,NEG-C012887,Cc1cccc(NC(=O)CS(=O)(=O)c2ccc3ccccc3c2)c1,train,8,0,1,244309
neg,NEG-C012888,Cc1cccc(NC(=O)Cc2csc(Nc3ccccc3)n2)c1C,train,5,0,1,249819
neg,NEG-C012889,Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c1C,train,5,0,1,331879
neg,NEG-C012891,Cc1cccc(NC(=O)N2CCC(C(=O)O)CC2)c1,train,5,0,1,71620
neg,NEG-C012894,Cc1cccc(NC(=O)N2CCCC(CC(=O)O)C2)c1,train,5,0,1,105786
neg,NEG-C012900,Cc1cccc(NC(=O)NCC(=O)O)c1,train,5,0,1,446809
neg,NEG-C012901,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,train,5,0,1,529362
neg,NEG-C012902,Cc1cccc(NC(=O)NCc2cncc(-c3ccsc3)c2)c1,train,3,0,1,207751
neg,NEG-C012903,Cc1cccc(NC(=O)NNC(=O)c2ccc(Cl)c(Cl)c2)c1,train,8,0,1,85041
neg,NEG-C012906,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,train,4,0,1,535895
neg,NEG-C012908,Cc1cccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1,train,8,0,1,328729
neg,NEG-C012909,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,train,5,0,1,532624
neg,NEG-C012910,Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1,train,5,0,1,82514
neg,NEG-C012911,Cc1cccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)c1,train,8,0,1,241576
neg,NEG-C012912,Cc1cccc(NC(=S)N/N=C/c2ccc3c(c2)OCO3)c1,train,5,0,1,124082
neg,NEG-C012913,Cc1cccc(NC(=S)NC(=O)CC2CC(C)(C)OC2=O)c1,train,8,0,1,142626
neg,NEG-C012914,Cc1cccc(NC(=S)NNC(=O)Cn2nc(C)cc2C)c1,train,8,0,1,104275
neg,NEG-C012915,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,train,8,0,1,516391
neg,NEG-C012916,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,train,8,0,1,525030
neg,NEG-C012918,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,train,6,0,1,481536
neg,NEG-C012919,Cc1cccc(NS(=O)(=O)c2c(C)sc(C)c2-c2n[nH]c(C)c2C)c1,train,5,0,1,220982
neg,NEG-C012922,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,train,8,0,1,512824
neg,NEG-C012923,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,train,5,0,1,453764
neg,NEG-C012924,Cc1cccc(Nc2ccccc2C(=O)O)c1C,train,12,0,1,91482
neg,NEG-C012925,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,train,13,0,1,143921
neg,NEG-C012926,Cc1cccc(Nc2nc(=O)c(Cc3ccc(F)cc3)n[nH]2)c1C,train,8,0,1,206512
neg,NEG-C012927,Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1,train,3,0,1,232280
neg,NEG-C012928,Cc1cccc(Nc2nc3nonc3nc2N2CCC(C)CC2)c1C,train,8,0,1,226303
neg,NEG-C012929,Cc1cccc(Nc2ncnc3c2sc2c(C)cc(C)nc23)c1,train,4,0,1,204949
neg,NEG-C012931,Cc1cccc(OCC(=O)N2CCCC(C)(C(=O)NCc3cccc(F)c3)C2)c1,train,5,0,1,356713
neg,NEG-C012932,Cc1cccc(OCC(=O)NC(=S)NNC(=O)c2ccncc2)c1,train,16,0,2,128450
neg,NEG-C012933,Cc1cccc(OCC(=O)NC2CCCC(OC(=O)Nc3ccc(F)cc3)C2)c1,train,5,0,1,339101
neg,NEG-C012935,Cc1cccc(OCC(=O)NCCCNC(=O)c2ccc(C)nc2)c1,train,8,0,1,262111
neg,NEG-C012937,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,train,8,0,1,524034
neg,NEG-C012938,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,train,5,0,1,473479
neg,NEG-C012940,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,train,5,0,1,483236
neg,NEG-C012941,Cc1cccc(OCC(=O)Nc2cccc3nc(C)ccc23)c1,train,5,0,1,246001
neg,NEG-C012942,Cc1cccc(OCCC(=O)Nc2cn[nH]c2C2CCNC2)c1,train,5,0,1,187617
neg,NEG-C012943,Cc1cccc(OCCCSCc2nc3ccccc3[nH]2)c1,train,16,0,2,218163
neg,NEG-C012944,Cc1cccc(OCCSc2nc(=O)c3ccccc3[nH]2)c1,train,5,0,1,164545
neg,NEG-C012946,Cc1cccc(OCc2nc(C#N)c(NCc3ccc(F)cc3)o2)c1,train,5,0,1,241380
neg,NEG-C012947,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C,train,5,0,1,484254
neg,NEG-C012948,Cc1cccc(S(=O)(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)c1,train,5,0,1,451431
neg,NEG-C012949,Cc1cccc(S(=O)(=O)N2CCOC(C(=O)O)C2)c1F,train,8,0,1,449792
neg,NEG-C012950,Cc1cccc(S(=O)(=O)NC(CO)C(=O)O)c1,train,8,0,1,4146
neg,NEG-C012951,Cc1cccc(S(=O)(=O)NC2(C#N)CC2(C)C)c1Br,train,5,0,1,42751
neg,NEG-C012952,Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1,train,16,0,2,474014
neg,NEG-C012953,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,train,5,0,1,524938
neg,NEG-C012954,Cc1cccc(S(=O)(=O)Nc2ccc(C(=O)O)c(F)c2)c1,train,7,0,1,509020
neg,NEG-C012957,Cc1cccc2[nH]c(SCC(=O)N(c3ccccc3)C(C)C)nc12,train,13,0,2,256633
neg,NEG-C012958,Cc1cccc2[nH]cc(C(=O)O)c12,train,5,0,1,9663
neg,NEG-C012959,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12,train,8,0,1,470226
neg,NEG-C012960,Cc1cccc2c(=O)c(C(=O)O)c[nH]c12,train,8,0,1,21059
neg,NEG-C012962,Cc1cccc2c(CC(=O)N3CCCCC3c3ncon3)c[nH]c12,train,1,0,1,218489
neg,NEG-C012963,Cc1cccc2c(CC(=O)NS(=O)(=O)c3cc(Br)cc(C#N)c3)c[nH]c12,train,5,0,1,199591
neg,NEG-C012964,Cc1cccc2c(CC(=O)Nc3ccc(Cl)cc3)noc12,train,8,0,1,118464
neg,NEG-C012966,Cc1cccc2c1OC(C(=O)O)C2,train,5,0,1,768
neg,NEG-C012967,Cc1cccc2c1ccn2CC(=O)N[C@H](CCCNC(N)=O)C(=O)O,train,5,0,1,525986
neg,NEG-C012968,Cc1cccc2c1ccn2CC(=O)O,train,4,0,1,447824
neg,NEG-C012969,Cc1cccc2cc(C(=O)N3CSCC3C(=O)NCC3CC3)[nH]c12,train,5,0,1,220777
neg,NEG-C012970,Cc1cccc2cc(C(=O)O)[nH]c12,train,7,0,1,9655
neg,NEG-C012973,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12,train,7,0,1,477889
neg,NEG-C012974,Cc1cccc2sc(NC(=O)C3CCCCC3C(=O)O)nc12,train,5,0,1,134937
neg,NEG-C012976,Cc1cccc2sc(NC(=O)Nc3ccc(Cl)cc3)nc12,train,8,0,1,83303
neg,NEG-C012980,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,train,8,0,1,477733
neg,NEG-C012981,Cc1ccccc1-c1cc(C(=O)O)[nH]n1,train,8,0,1,503527
neg,NEG-C012983,Cc1ccccc1-c1nc(C)c(CNC(=O)Cn2cccn2)s1,train,2,0,1,172869
neg,NEG-C012985,Cc1ccccc1-c1nnc(COc2ccc(NC(=O)Cc3cccs3)cc2)o1,train,8,0,1,330532
neg,NEG-C012986,Cc1ccccc1-c1nnc(CSc2ccc(NC(=O)C3CC3)cc2)o1,train,8,0,1,280152
neg,NEG-C012987,Cc1ccccc1-c1nnc(NC(=O)CCc2ccccc2)s1,train,5,0,1,207764
neg,NEG-C012990,Cc1ccccc1-c1noc(C)c1C(=O)O,train,5,0,1,23148
neg,NEG-C012991,Cc1ccccc1-c1noc(CS(=O)(=O)c2ccc(Cl)cc2)n1,train,4,0,1,118580
neg,NEG-C012993,Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O,train,5,0,1,397631
neg,NEG-C012994,Cc1ccccc1-n1c([C@H](C)Nc2nc(N)nc3nc[nH]c23)nc2cccc(C)c2c1=O,train,5,0,1,351609
neg,NEG-C012995,Cc1ccccc1-n1nc2c(c1NC(=O)c1nc3ccccc3s1)CSC2,train,8,0,1,275774
neg,NEG-C012996,Cc1ccccc1-n1ncc(C(=O)O)c1C(F)F,train,8,0,1,21704
neg,NEG-C012997,Cc1ccccc1-n1ncc2c(NCc3ccc(F)cc3)ncnc21,train,6,0,1,241411
neg,NEG-C012998,Cc1ccccc1C(=O)N1CCCCC1C(=O)O,train,8,0,1,69958
neg,NEG-C012999,Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc5c(c4)OCO5)sc3C)ccc21,train,5,0,1,401733
neg,NEG-C013003,Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1,train,5,0,1,474365
neg,NEG-C013004,Cc1ccccc1C(=O)NCC(=O)N1CCCC(n2cncn2)C1,train,5,0,1,184527
neg,NEG-C013005,Cc1ccccc1C(=O)NCC(=O)O,train,9,0,1,1847
neg,NEG-C013006,Cc1ccccc1C(=O)NCC(C)NC(=O)c1ccccc1C,train,8,0,1,258858
neg,NEG-C013007,Cc1ccccc1C(=O)NCC(O)c1ccc(-c2ccsc2)o1,train,3,0,1,208179
neg,NEG-C013008,Cc1ccccc1C(=O)NCCn1nc(C(F)(F)F)cc1C1CC1,train,4,0,1,170730
neg,NEG-C013009,Cc1ccccc1C(=O)NCc1ccc(C(=O)c2ccco2)s1,train,1,0,1,202665
neg,NEG-C013010,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,train,8,0,1,512656
neg,NEG-C013011,Cc1ccccc1C(=O)NNc1ncnc2sc3c(c12)CCCC3,train,5,0,1,211816
neg,NEG-C013012,Cc1ccccc1C(=O)Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1,train,8,0,1,361872
neg,NEG-C013013,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1,train,8,0,1,392638
neg,NEG-C013016,Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)[C@H](C)N)C[C@H]2C)c2ccccc12,train,4,0,1,394652
neg,NEG-C013017,Cc1ccccc1C(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,train,8,0,1,331455
neg,NEG-C013018,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,train,8,0,1,478202
neg,NEG-C013020,Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2,train,8,0,1,308708
neg,NEG-C013022,Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1,train,7,0,1,394277
neg,NEG-C013023,Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1,train,5,0,1,405875
neg,NEG-C013024,Cc1ccccc1C(C(=O)O)N(C)Cc1cnn(C)c1,train,4,0,1,102607
neg,NEG-C013025,Cc1ccccc1C1(C(=O)O)CCOCC1,train,4,0,1,46281
neg,NEG-C013026,Cc1ccccc1C1=NCC(=S)Nc2ccc(Cl)cc21,train,5,0,1,118692
neg,NEG-C013027,Cc1ccccc1C1CC(N(C(=O)c2cncc(O)c2)C2CC2)C1,train,5,0,1,286790
neg,NEG-C013028,Cc1ccccc1C1CCN(C(=O)c2ccc3n[nH]nc3c2)CC1,train,6,0,1,253495
neg,NEG-C013029,Cc1ccccc1C1NC(=O)NC2=C1C(=O)N(CCc1ccccc1)C2,train,5,0,1,311018
neg,NEG-C013030,Cc1ccccc1CC(=O)N1CCC(CC(=O)O)CC1,train,5,0,1,147113
neg,NEG-C013031,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1,train,5,0,1,463850
neg,NEG-C013032,Cc1ccccc1CC(C)(C)NCC(O)c1ccc(O)c2c1OCC(=O)N2,train,8,0,1,321767
neg,NEG-C013034,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,train,4,0,1,488038
neg,NEG-C013035,Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(C)(=O)=O,train,8,0,1,489319
neg,NEG-C013037,Cc1ccccc1CNS(=O)(=O)c1ccc(Br)s1,train,5,0,1,23393
neg,NEG-C013038,Cc1ccccc1CN[C@@H]1CC(Cn2cc(C(=O)O)cn2)C[C@H]1O,train,5,0,1,228016
neg,NEG-C013039,Cc1ccccc1CNc1ccc(-c2nn3c(C)nnc3s2)cc1,train,5,0,1,208072
neg,NEG-C013040,Cc1ccccc1CS(=O)(=O)NC(=O)CN1CCc2ccccc2C1=O,train,8,0,1,253240
neg,NEG-C013042,Cc1ccccc1CSCCNS(=O)(=O)c1cccs1,train,8,0,1,69918
neg,NEG-C013045,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,train,5,0,1,125735
neg,NEG-C013046,Cc1ccccc1N1CC(C(=O)Nc2ccc3ccccc3c2)CC1=O,train,5,0,1,331432
neg,NEG-C013047,Cc1ccccc1N1CC(C(=O)O)CC1=O,train,8,0,1,25794
neg,NEG-C013049,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,train,5,0,1,529487
neg,NEG-C013051,Cc1ccccc1N1CCN(CCC(=O)Nc2ccc(F)cc2)CC1,train,3,0,1,291939
neg,NEG-C013052,Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C,train,7,0,1,523367
neg,NEG-C013053,Cc1ccccc1NC(=O)C1CCc2ccccc2N1C(=O)c1ccc2c(c1)C(=O)N(C)C2=O,train,5,0,1,390982
neg,NEG-C013054,Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccccc1,train,8,0,1,132566
neg,NEG-C013055,Cc1ccccc1NC(=O)CN1c2cc(F)ccc2N(C)S1(=O)=O,train,5,0,1,126610
neg,NEG-C013056,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,train,8,0,1,522194
neg,NEG-C013057,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1,train,5,0,1,458219
neg,NEG-C013058,Cc1ccccc1NC(=O)Cn1nc(-c2cccnc2)n(C2CC2)c1=O,train,8,0,1,250245
neg,NEG-C013059,Cc1ccccc1NC(=O)N1CCC(N(C)c2ccncn2)CC1,train,4,0,1,229036
neg,NEG-C013061,Cc1ccccc1NC(=O)NCC(O)c1ccc(-c2ccco2)s1,train,5,0,1,210532
neg,NEG-C013062,Cc1ccccc1NC(=O)NCC(O)c1ccc2c(ccn2C)c1,train,8,0,2,255821
neg,NEG-C013063,Cc1ccccc1NC(=O)NCC(OCCO)c1cccs1,train,5,0,1,142562
neg,NEG-C013064,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,train,6,0,1,475203
neg,NEG-C013065,Cc1ccccc1NC(=O)NCCc1nc(-c2cccs2)cn1C,train,5,0,1,219397
neg,NEG-C013066,Cc1ccccc1NC(=O)NCc1cc(-c2ccncc2)nn1C,train,7,0,1,214652
neg,NEG-C013067,Cc1ccccc1NC(=O)NCc1cc(-c2ccoc2)cs1,train,8,0,1,164529
neg,NEG-C013068,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,train,8,0,1,520716
neg,NEG-C013069,Cc1ccccc1NC(=O)c1cc(C#N)c2c3ccccc3ccn12,train,6,0,1,302905
neg,NEG-C013071,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,train,5,0,1,481544
neg,NEG-C013074,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,train,8,0,1,521614
neg,NEG-C013075,Cc1ccccc1NC(=O)c1sc(NC(=O)c2ccncc2)c(C(=O)OC(C)C)c1C,train,6,0,1,352426
neg,NEG-C013077,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,train,5,0,1,492296
neg,NEG-C013078,Cc1ccccc1NCc1nnc(SCC(=O)c2cccs2)o1,train,5,0,1,124258
neg,NEG-C013079,Cc1ccccc1NS(=O)(=O)c1ccc(-c2ccc(-n3cnnn3)cc2)cc1,train,8,0,1,276827
neg,NEG-C013080,Cc1ccccc1NS(=O)(=O)c1cccc2ncccc12,train,8,0,1,120971
neg,NEG-C013082,Cc1ccccc1OCC(=O)NC(=S)Nc1ccccc1F,train,5,0,1,123487
neg,NEG-C013085,Cc1ccccc1OCC(=O)NCC(C)(O)c1ccc2c(c1)OCO2,train,1,0,1,257785
neg,NEG-C013086,Cc1ccccc1OCC(=O)NCC(O)(c1cccs1)c1cccs1,train,5,0,1,250817
neg,NEG-C013087,Cc1ccccc1OCC(=O)NCC(O)(c1ccoc1)c1ccco1,train,5,0,1,251054
neg,NEG-C013088,Cc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,3,0,1,375451
neg,NEG-C013090,Cc1ccccc1OCC(=O)NCC1CN(c2cccc(Cl)c2)C(=O)O1,train,3,0,1,248288
neg,NEG-C013091,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,train,5,0,1,524735
neg,NEG-C013092,Cc1ccccc1OCC(=O)NCc1cncc(-c2ccsc2)c1,train,5,0,1,246123
neg,NEG-C013094,Cc1ccccc1OCC(=O)NN=C1CC(=O)CC(C)(C)C1,train,8,0,1,186803
neg,NEG-C013096,Cc1ccccc1OCC(=O)Nc1nc(-c2ccncc2)cs1,train,5,0,1,162208
neg,NEG-C013097,Cc1ccccc1OCC(O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,train,8,0,1,340164
neg,NEG-C013098,Cc1ccccc1S(=O)(=O)NC(=O)C1CCN(C)C(=O)C1,train,8,0,1,71760
neg,NEG-C013099,Cc1ccccc1S(=O)(=O)NC1CCN(C(=O)C2CC2)CC1,train,5,0,1,148384
neg,NEG-C013100,Cc1ccccc1S(=O)(=O)Nc1ccc2c(c1)Cc1ccccc1-2,train,6,0,1,481691
neg,NEG-C013101,Cc1ccccc1S(=O)(=O)Nc1nc2nc3ccccc3n2cc1C#N,train,8,0,1,199369
neg,NEG-C013104,Cc1cccnc1NC(=O)Cn1cnc(-c2ccccc2)cc1=O,train,5,0,1,204650
neg,NEG-C013105,Cc1cccnc1NC(=O)c1c[nH]c2c(Cl)cccc2c1=O,train,5,0,1,117004
neg,NEG-C013107,Cc1ccn(-c2cc(Cl)ccc2[C@@H](Oc2cc(-c3ccc(C[C@H](N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1,train,13,0,1,374246
neg,NEG-C013108,Cc1ccn(-c2cccc(C(=O)O)c2)n1,train,5,0,1,503597
neg,NEG-C013110,Cc1ccn(-c2ccccc2C(=O)O)n1,train,4,0,1,503592
neg,NEG-C013111,Cc1ccn(-c2ccccc2NC(=O)N2CCN(C(=O)C(C)O)CC2)n1,train,5,0,1,229474
neg,NEG-C013115,Cc1ccn2c(=O)c(NC(=O)Nc3ccc(C)c(F)c3)c(C)nc2c1,train,5,0,1,206643
neg,NEG-C013118,Cc1ccn2c(NC(=O)C3CC3)c(-c3ccc(F)cc3)nc2c1,train,13,0,2,203691
neg,NEG-C013119,Cc1ccn2c(NC(=O)c3cc(F)ccc3Cl)nnc2c1,train,5,0,1,55202
neg,NEG-C013121,Cc1ccnc(C(C)C)c1NC(=O)c1cc(Cl)c(Cl)nc1Cl,train,6,0,1,86806
neg,NEG-C013123,Cc1ccnc(NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)c1,train,8,0,1,156715
neg,NEG-C013126,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,train,5,0,1,508821
neg,NEG-C013127,Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1,train,5,0,1,522163
neg,NEG-C013129,Cc1ccnc2ccc(C(=O)NC3(c4nn[nH]n4)CCCC3)cc12,train,8,0,1,173135
neg,NEG-C013131,Cc1ccncc1CC(=O)N1CCC([C@@H]2CC[C@H](C(=O)O)O2)CC1,train,4,0,1,231097
neg,NEG-C013133,Cc1ccncc1NC(=O)CC(C)(C)c1ccccc1,train,3,0,1,179623
neg,NEG-C013134,Cc1ccncc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21,train,5,0,1,120043
neg,NEG-C013137,Cc1ccncc1Nc1nc(CN2C(=O)CCC2=O)cs1,train,5,0,1,61857
neg,NEG-C013138,Cc1ccoc1C(=O)NC1(C(=O)O)CC1,train,5,0,1,2202
neg,NEG-C013139,Cc1ccoc1C(=O)NC1(C(=O)O)CCSC1,train,8,0,1,15238
neg,NEG-C013140,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1,train,8,0,1,450245
neg,NEG-C013141,Cc1ccoc1C(=O)Nc1cc(Cl)cc(C(=O)O)c1,train,6,0,1,35979
neg,NEG-C013142,Cc1ccoc1CN(C)C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1,train,4,0,1,289693
neg,NEG-C013146,Cc1ccsc1C(=O)NCC(=O)Nc1nc2ccccc2[nH]1,train,8,0,1,88293
neg,NEG-C013147,Cc1ccsc1C(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1,train,13,0,2,36398
neg,NEG-C013148,Cc1ccsc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1,train,8,0,1,117128
neg,NEG-C013150,Cc1ccsc1C(O)CNC(=O)c1ccc2c(c1)OCO2,train,7,0,1,91692
neg,NEG-C013151,Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1,train,16,0,2,459384
neg,NEG-C013152,Cc1ccsc1CCC(=O)NCc1ccnc(-c2ccsc2)c1,train,4,0,1,211202
neg,NEG-C013153,Cc1ccsc1CCC(=O)NCc1cncc(-c2ccoc2)c1,train,4,0,1,209992
neg,NEG-C013154,Cc1ccsc1S(=O)(=O)N1CCC(C(=O)O)C(F)(F)C1,train,5,0,1,14241
neg,NEG-C013155,Cc1ccsc1S(=O)(=O)N1CCC(OCC(=O)O)CC1,train,8,0,1,31055
neg,NEG-C013156,Cc1ccsc1S(=O)(=O)NC(=O)C(F)(F)C1CCOCC1,train,7,0,1,505857
neg,NEG-C013157,Cc1ccsc1S(=O)(=O)NC(C)CC(=O)O,train,5,0,1,442285
neg,NEG-C013158,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,train,16,0,2,497284
neg,NEG-C013160,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,train,5,0,1,523125
neg,NEG-C013161,Cc1cn(-c2ccccc2)nc1/C=N/NC(=O)c1ccncc1,train,5,0,1,162685
neg,NEG-C013162,Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(/C=C/C(=O)O)c12,train,5,0,1,494528
neg,NEG-C013164,Cc1cn(C2CCCCC2)nc1NC(=O)NC(C)C1CCC(F)(F)CC1,train,5,0,1,272227
neg,NEG-C013165,Cc1cn(CC(=O)O)nc1C(F)(F)F,train,8,0,1,433177
neg,NEG-C013167,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O,train,5,0,1,4573
neg,NEG-C013171,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O,train,13,0,1,3484
neg,NEG-C013172,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,train,8,0,1,4872
neg,NEG-C013173,Cc1cn2c(CN(C)C(=O)c3cn[nH]c3)c(C)nc2s1,train,5,0,1,43914
neg,NEG-C013174,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,train,5,0,1,515017
neg,NEG-C013175,Cc1cn2c(n1)C(C)CC(C(=O)O)C2,train,8,0,1,502900
neg,NEG-C013176,Cc1cn2nc(C(=O)Nc3nc4c(C)cccc4s3)ccc2n1,train,5,0,1,119505
neg,NEG-C013177,Cc1cn2nc(NCC3(N4CCSCC4)CCCC3)sc2n1,train,8,0,1,113069
neg,NEG-C013179,Cc1cn[nH]c1C(=O)N1CCN(C(=O)c2[nH]ncc2C)[C@@H]2CCCC[C@H]21,train,5,0,1,232428
neg,NEG-C013180,Cc1cn[nH]c1C(=O)N1CCOCC1CC(=O)O,train,5,0,1,16533
neg,NEG-C013184,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,train,8,0,1,550430
neg,NEG-C013187,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,train,16,0,1,323446
neg,NEG-C013188,Cc1cnc(C(=O)N[C@H]2CCCCC/C=C\[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1,train,16,0,1,419515
neg,NEG-C013189,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,train,5,0,1,523076
neg,NEG-C013190,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,train,5,0,1,506011
neg,NEG-C013194,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,train,13,0,1,509503
neg,NEG-C013196,Cc1cnc(NC(=O)CSc2n[nH]c(C(NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)s1,train,8,0,1,251290
neg,NEG-C013198,Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1,train,1,0,1,530796
neg,NEG-C013201,Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1,train,5,0,1,188758
neg,NEG-C013202,Cc1cnc(NC(=O)c2ccc(COc3ccccc3Cl)o2)s1,train,4,0,1,118584
neg,NEG-C013204,Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,train,5,0,1,362133
neg,NEG-C013205,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,train,5,0,1,496515
neg,NEG-C013207,Cc1cnc2c(c1)c(C1CC1)nn2CC(=O)O,train,5,0,1,25389
neg,NEG-C013208,Cc1cnc2nn(CC(=O)O)cc2c1,train,5,0,1,446241
neg,NEG-C013209,Cc1cnc2nn(CCC(=O)O)cc2c1,train,8,0,1,1432
neg,NEG-C013210,Cc1cncc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1,train,1,0,1,517331
neg,NEG-C013211,Cc1cncc(C(=O)N[C@H](CC(C)C)C(=O)O)c1,train,8,0,1,48791
neg,NEG-C013212,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1,train,5,0,1,511948
neg,NEG-C013213,Cc1cncc(CCC(=O)Nc2ccc(Nc3ncccn3)cc2)c1,train,5,0,1,250003
neg,NEG-C013214,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1,train,5,0,1,542458
neg,NEG-C013215,Cc1cnccc1NC(=O)NC(C)(CO)C1CCCCC1,train,5,0,1,153471
neg,NEG-C013216,Cc1cnccc1NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O,train,5,0,1,130774
neg,NEG-C013218,Cc1cnn(C(C(=O)O)C(C)C)c1,train,5,0,1,442346
neg,NEG-C013219,Cc1cnn(C(C)C(=O)O)c1,train,1,0,1,557651
neg,NEG-C013220,Cc1cnn(C)c1C(=O)O,train,8,0,1,430378
neg,NEG-C013221,Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1,train,8,0,1,458350
neg,NEG-C013222,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl,train,8,0,1,507313
neg,NEG-C013224,Cc1cnn(C)c1S(=O)(=O)NCC(C(=O)O)c1ccccc1,train,5,0,1,69363
neg,NEG-C013227,Cc1cnn(C)c1S(=O)(=O)NCc1cccc(OCC(=O)O)c1,train,8,0,1,69495
neg,NEG-C013228,Cc1cnn(C)c1S(=O)(=O)NCc1ccccc1CC(=O)O,train,5,0,1,69321
neg,NEG-C013229,Cc1cnn(C)c1S(=O)(=O)NCc1nc(C(F)(F)F)cs1,train,8,0,1,1383
neg,NEG-C013231,Cc1cnn(C2CC3CCC(C2)N3Cc2c(F)cccc2Cl)c1,train,4,0,1,220003
neg,NEG-C013232,Cc1cnn(C2CC3CCC(C2)N3c2cc(=O)n(C)c(=O)[nH]2)c1,train,6,0,1,146586
neg,NEG-C013233,Cc1cnn(C2CCN(C(=O)c3ccnc4[nH]c(=O)[nH]c34)CC2)c1,train,5,0,1,136101
neg,NEG-C013234,Cc1cnn(CC(=O)O)c1,train,2,0,1,430371
neg,NEG-C013235,Cc1cnn(CCC(=O)N2CCC(CC(=O)O)CC2)c1,train,5,0,1,76781
neg,NEG-C013237,Cc1cnn2cc(NS(=O)(=O)c3cccnc3)cnc12,train,8,0,1,22852
neg,NEG-C013238,Cc1coc(-c2cc(NC(=O)c3ccc(Cl)s3)ccc2C)n1,train,8,0,1,118506
neg,NEG-C013239,Cc1coc(-c2ccc(C)c(NC(=O)N3CCCC(c4ccnc(N)n4)C3)c2)n1,train,5,0,1,318804
neg,NEG-C013241,Cc1coc(C)c1C(=O)NCC(=O)NC1CCCCC1,train,5,0,1,110215
neg,NEG-C013242,Cc1coc(C)c1C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1,train,5,0,1,161133
neg,NEG-C013244,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NC3(C)CCS(=O)(=O)C3)c(C)c12,train,5,0,1,316712
neg,NEG-C013246,Cc1csc(-c2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)c(C)s2)n1,train,5,0,1,166209
neg,NEG-C013247,Cc1csc(-c2cc(S(=O)(=O)Nc3cc(F)ccc3Cl)cn2CC(=O)N2CCCC2)n1,train,5,0,1,281346
neg,NEG-C013248,Cc1csc(-c2ccc(CNC(=O)c3cc(F)cc(F)c3)cc2)n1,train,5,0,1,199993
neg,NEG-C013249,Cc1csc(-c2ccc(CNC(=O)c3cccnc3)cc2)n1,train,5,0,1,162466
neg,NEG-C013250,Cc1csc(-c2ccc(NC(=O)N3CCC(F)(F)C3)cc2)n1,train,8,0,1,89664
neg,NEG-C013251,Cc1csc(-c2cccc(C(=O)NC3CCC(=O)NC3=O)c2)n1,train,5,0,1,516334
neg,NEG-C013252,Cc1csc(-c2csc(Nc3cccnc3)n2)c1,train,6,0,1,37237
neg,NEG-C013253,Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1,train,4,0,1,397411
neg,NEG-C013255,Cc1csc(C(=O)NC(C)(Cn2cccn2)C(N)=O)c1,train,5,0,1,45976
neg,NEG-C013257,Cc1csc(C(=O)NCC(c2ccsc2)n2cccn2)c1,train,5,0,1,91047
neg,NEG-C013259,Cc1csc(C(=O)NCC2CCN(C(=O)c3ccoc3)CC2)c1,train,5,0,1,180149
neg,NEG-C013260,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,train,5,0,1,522712
neg,NEG-C013262,Cc1csc(C(=O)NCc2ccc(-c3c(C)noc3C)o2)c1,train,8,0,1,127316
neg,NEG-C013263,Cc1csc(C(=O)O)c1S(=O)(=O)N1CCC(O)(C(F)(F)F)C1,train,8,0,1,12771
neg,NEG-C013264,Cc1csc(C(=O)O)c1S(=O)(=O)NCc1nncn1C,train,5,0,1,2813
neg,NEG-C013266,Cc1csc(C(C)NS(=O)(=O)N2CCCC(C(=O)O)C2)n1,train,8,0,1,32164
neg,NEG-C013268,Cc1csc(CCNC(=O)CC2(Cn3cnnn3)CCCCC2)n1,train,5,0,1,153097
neg,NEG-C013271,Cc1csc(NC(=O)C2CCCN(c3cc4c(nn3)CCC4)C2)n1,train,6,0,1,184901
neg,NEG-C013272,Cc1csc(NC(=O)CN(C)c2nc3ccccc3s2)n1,train,5,0,1,62129
neg,NEG-C013273,Cc1csc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)n1,train,8,0,1,290735
neg,NEG-C013274,Cc1csc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)n1,train,8,0,1,22336
neg,NEG-C013275,Cc1csc(NC(=O)CSc2ccc(-c3ccccc3)nn2)n1,train,2,0,1,121727
neg,NEG-C013277,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,train,8,0,1,505170
neg,NEG-C013279,Cc1csc(SCC(=O)Nc2ccc3ccccc3c2)n1,train,1,0,1,121342
neg,NEG-C013281,Cc1csc(SCC(=O)Nc2sc3c(c2C#N)CCCC3)n1,train,5,0,1,91177
neg,NEG-C013282,Cc1csc2c(C(=O)O)ncnc12,train,5,0,1,558741
neg,NEG-C013283,Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12,train,4,0,1,288674
neg,NEG-C013284,Cc1cscc1NC(=O)N1CCC(O)(C(F)(F)F)CC1,train,8,0,1,27499
neg,NEG-C013285,Cc1n[nH]c(=O)c(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c1C,train,8,0,1,131176
neg,NEG-C013286,Cc1n[nH]c(=O)c(C(=O)O)c1C,train,5,0,1,433859
neg,NEG-C013287,Cc1n[nH]c(C)c1C1CCCN1C(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,295333
neg,NEG-C013288,Cc1n[nH]c(C)c1CC(=O)N1CCC(C(=O)NCC(C)C)CC1,train,5,0,1,197150
neg,NEG-C013289,Cc1n[nH]c(C)c1CC(=O)N1CCCCC1CC(=O)O,train,5,0,1,76766
neg,NEG-C013292,Cc1n[nH]c(C)c1CC(=O)NC(Cc1ccccc1)C(=O)O,train,8,0,1,138325
neg,NEG-C013293,Cc1n[nH]c(C)c1CC(=O)NC1CCCc2cnn(C(C)C)c21,train,2,0,1,194898
neg,NEG-C013295,Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F,train,8,0,1,95703
neg,NEG-C013296,Cc1n[nH]c(C)c1CNC(=O)C(Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C,train,4,0,1,359781
neg,NEG-C013297,Cc1n[nH]c(C)c1CNC(=O)CCc1nc(=O)c2ccccc2[nH]1,train,8,0,1,177371
neg,NEG-C013298,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,train,5,0,1,462624
neg,NEG-C013299,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,train,8,0,1,518044
neg,NEG-C013300,Cc1n[nH]c(C)c1NC(=O)CCc1nc(=O)c2ccccc2[nH]1,train,8,0,1,131771
neg,NEG-C013301,Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2,train,5,0,1,459158
neg,NEG-C013302,Cc1n[nH]c(C)c1S(=O)(=O)N(C)c1ccccc1,train,8,0,1,27663
neg,NEG-C013303,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCNCC1,train,5,0,1,5876
neg,NEG-C013304,Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)CC(c2ccsc2)n2cccc2)CC1,train,5,0,1,295652
neg,NEG-C013306,Cc1n[nH]c(C)c1S(=O)(=O)NCC1CCCC1,train,5,0,1,18686
neg,NEG-C013307,Cc1n[nH]c(C)c1S(=O)(=O)NCCc1nc(C(=O)O)cs1,train,8,0,1,16055
neg,NEG-C013308,Cc1n[nH]c(C)c1S(=O)(=O)NCc1cc(C(=O)O)c(C)o1,train,8,0,1,27925
neg,NEG-C013311,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,train,16,0,2,515991
neg,NEG-C013313,Cc1n[nH]c(SCc2ccc(Cl)cc2Cl)nc1=O,train,8,0,1,20447
neg,NEG-C013314,Cc1n[nH]c(SCc2cccc(C(F)(F)F)c2)nc1=O,train,8,0,1,21790
neg,NEG-C013315,Cc1nc(-c2c(C(F)(F)F)oc3cc(O)cc(C)c3c2=O)cs1,train,6,0,1,81134
neg,NEG-C013316,Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)NCC(O)C1CCCCC1,train,5,0,1,299327
neg,NEG-C013317,Cc1nc(-c2c[nH]c(C(=O)NC(C)(C)C(C)(C)O)c2)cs1,train,6,0,1,108351
neg,NEG-C013319,Cc1nc(-c2c[nH]cc2C(=O)O)cs1,train,5,0,1,445537
neg,NEG-C013321,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCC3)c(C)s2)no1,train,5,0,1,106874
neg,NEG-C013323,Cc1nc(-c2cc(S(=O)(=O)NCc3ccc(Br)cc3)c(C)s2)cs1,train,8,0,1,122322
neg,NEG-C013324,Cc1nc(-c2ccc(C(=O)N3[C@@H]4CC[C@H]3CC(c3ccccc3)C4)cc2)n[nH]1,train,7,0,1,353624
neg,NEG-C013325,Cc1nc(-c2ccc(Cl)cc2)sc1CCNS(=O)(=O)c1ccccc1,train,8,0,1,205677
neg,NEG-C013326,Cc1nc(-c2ccc(F)cc2)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,329191
neg,NEG-C013327,Cc1nc(-c2ccc(NC(=O)C(C)Oc3ccccc3)cc2)cs1,train,4,0,1,246143
neg,NEG-C013329,Cc1nc(-c2ccc(NC(=O)CN3C(=O)NC(C)(c4ccc5ccccc5c4)C3=O)cc2)n[nH]1,train,8,0,1,374658
neg,NEG-C013330,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O,train,8,0,1,473540
neg,NEG-C013331,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,train,10,0,1,127208
neg,NEG-C013332,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,train,5,0,1,469105
neg,NEG-C013335,Cc1nc(-c2cccc(NC(=O)NCCC3CCN(C)CC3)c2)no1,train,5,0,1,233666
neg,NEG-C013336,Cc1nc(-c2cccc(NC(=O)c3cc(-c4ccco4)[nH]n3)c2)oc1C,train,8,0,1,242082
neg,NEG-C013337,Cc1nc(-c2cccc(NC(=O)c3ccc(-c4ncon4)cc3)c2)no1,train,5,0,1,199382
neg,NEG-C013338,Cc1nc(-c2cccc(NC(=O)c3ccc(-n4ccnc4)cc3)c2)n[nH]1,train,8,0,1,242175
neg,NEG-C013340,Cc1nc(-c2cccc(NC(=O)c3ccc(C(=O)O)s3)c2)n[nH]1,train,5,0,1,84367
neg,NEG-C013341,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1,train,8,0,1,453980
neg,NEG-C013342,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1,train,8,0,1,513062
neg,NEG-C013343,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C,train,5,0,1,529571
neg,NEG-C013344,Cc1nc(-c2ccccc2)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1,train,8,0,1,161707
neg,NEG-C013345,Cc1nc(-c2ccccc2)c(C(=O)O)s1,train,5,0,1,20873
neg,NEG-C013347,Cc1nc(-c2ccccc2)oc1C(=O)O,train,5,0,1,21030
neg,NEG-C013348,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O,train,8,0,1,469563
neg,NEG-C013351,Cc1nc(-c2ccccc2Cl)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,328886
neg,NEG-C013352,Cc1nc(-c2ccccc2Cl)sc1CNC(=O)Cn1cncn1,train,16,0,2,87133
neg,NEG-C013353,Cc1nc(-c2ccccc2F)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,329186
neg,NEG-C013354,Cc1nc(-c2ccccn2)sc1C(=O)O,train,4,0,1,8280
neg,NEG-C013356,Cc1nc(-c2cccnc2)sc1C(=O)O,train,5,0,1,8275
neg,NEG-C013357,Cc1nc(-c2ccco2)[nH]c(=O)c1C(=O)N1CC[C@H]2C[C@@]2(O)C1,train,8,0,1,131197
neg,NEG-C013358,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,train,1,0,1,522671
neg,NEG-C013360,Cc1nc(-c2ccnc(NC(=O)CC3CSC3)c2)n[nH]1,train,5,0,1,43909
neg,NEG-C013361,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(=O)O)c4)cc2OCC3)n(C(C)C)n1,train,8,0,1,368422
neg,NEG-C013362,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,train,8,0,1,512837
neg,NEG-C013364,Cc1nc(-c2noc(-c3ccc(F)cc3)n2)cn1CC(=O)Nc1ccc2c(c1)CCC2,train,5,0,1,349077
neg,NEG-C013366,Cc1nc(-n2cccc2)sc1C(=O)NCCc1ccsc1,train,8,0,1,91076
neg,NEG-C013368,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O,train,5,0,1,459273
neg,NEG-C013370,Cc1nc(-n2cccc2)sc1C(=O)Nc1cnn(CC2CCCCO2)c1,train,8,0,1,222229
neg,NEG-C013371,Cc1nc(-n2nc(C3CC3)cc2NC(=O)NC(C)(C)C)[nH]c(=O)c1C,train,8,0,1,193606
neg,NEG-C013372,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1,train,8,0,1,241663
neg,NEG-C013373,Cc1nc(=O)c(-c2ccccc2)c(C)n1CCCCCC(=O)O,train,12,0,1,224383
neg,NEG-C013376,Cc1nc(C(=O)N(C)C)ccc1C(=O)O,train,5,0,1,446804
neg,NEG-C013377,Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](Nc3ncc(C#N)cc3F)C2)c1C,train,8,0,1,258594
neg,NEG-C013378,Cc1nc(C(=O)N(C)CC(C)O)ccc1C(=O)O,train,8,0,1,29451
neg,NEG-C013379,Cc1nc(C(=O)N2CC[C@@H](NC(=O)C3CCCSC3)C2)cc(=O)[nH]1,train,7,0,1,149476
neg,NEG-C013380,Cc1nc(C(=O)N2C[C@H]3COC[C@@]3(C(=O)O)C2)c[nH]1,train,5,0,1,27830
neg,NEG-C013381,Cc1nc(C(=O)NC(CO)Cc2ccccc2)nn1-c1n[nH]c(C(F)(F)F)n1,train,8,0,1,126296
neg,NEG-C013382,Cc1nc(C(=O)NC2(C(=O)O)CCSC2)cs1,train,8,0,1,2684
neg,NEG-C013384,Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12,train,16,0,1,241741
neg,NEG-C013385,Cc1nc(C(=O)NCC(=O)O)nn1-c1ccc(F)cc1,train,5,0,1,22557
neg,NEG-C013387,Cc1nc(C(=O)NCc2c(C)noc2C)ccc1C(=O)O,train,5,0,1,64218
neg,NEG-C013388,Cc1nc(C(=O)Nc2cc(C(C)(C)C)no2)cc(C(F)(F)F)n1,train,8,0,1,63549
neg,NEG-C013389,Cc1nc(C(=O)Nc2cc(F)cc(F)c2)nn1-c1cccc(Cl)c1,train,3,0,1,116283
neg,NEG-C013390,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,train,5,0,1,522755
neg,NEG-C013391,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,train,8,0,1,460787
neg,NEG-C013392,Cc1nc(C(=O)Nc2cccc3ncccc23)cc(C(F)(F)F)n1,train,4,0,1,116509
neg,NEG-C013393,Cc1nc(C(=O)O)c(=O)[nH]c1C,train,5,0,1,433864
neg,NEG-C013396,Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NC1C2CCCC1CC(N)C2,train,6,0,1,532038
neg,NEG-C013397,Cc1nc(C(C)C)oc1C(=O)O,train,5,0,1,435522
neg,NEG-C013398,Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1,train,8,0,1,452993
neg,NEG-C013399,Cc1nc(C(F)(F)F)c(C(=O)O)o1,train,5,0,1,429457
neg,NEG-C013400,Cc1nc(C(F)(F)F)sc1C(=O)O,train,8,0,1,429441
neg,NEG-C013401,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,train,6,0,1,485934
neg,NEG-C013402,Cc1nc(C)c(-c2cc(C(=O)NCCCc3ccccc3)n[nH]2)s1,train,8,0,1,219410
neg,NEG-C013403,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,train,1,0,1,542823
neg,NEG-C013404,Cc1nc(C)c(C(=O)N2CCOCC2CC(=O)O)o1,train,5,0,1,29614
neg,NEG-C013405,Cc1nc(C)c(C(=O)NC(C)(C(=O)O)C(C)C)s1,train,8,0,1,31364
neg,NEG-C013406,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,train,8,0,1,518411
neg,NEG-C013407,Cc1nc(C)c(C(=O)N[C@H](CCCNC(N)=O)C(=O)O)s1,train,5,0,1,31696
neg,NEG-C013408,Cc1nc(C)c(C(=O)Nc2c(C)nc(N3CCCC3)nc2C)s1,train,4,0,1,146905
neg,NEG-C013411,Cc1nc(C)c(CCNS(=O)(=O)c2ccc(Br)cc2)s1,train,5,0,1,42756
neg,NEG-C013414,Cc1nc(C)n(-c2ccc(C(=O)O)cc2)n1,train,5,0,1,11630
neg,NEG-C013415,Cc1nc(C)n(C(C)CC(=O)Nc2cc(Cl)ccc2C)n1,train,5,0,1,102059
neg,NEG-C013416,Cc1nc(C)n(C(C)CNC(=O)c2cccc(Br)c2)n1,train,5,0,1,67900
neg,NEG-C013418,Cc1nc(C)n(CC(C)C(=O)Nc2ccc(Br)cc2)n1,train,8,0,1,67882
neg,NEG-C013420,Cc1nc(C2(NC(=O)c3ccc(C(F)(F)F)nc3)CCCC2)no1,train,9,0,1,89949
neg,NEG-C013421,Cc1nc(C2CC2)nc(C)c1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,train,6,0,1,267620
neg,NEG-C013423,Cc1nc(C2CCCN(c3cc(C(C)C)ncn3)C2)n[nH]1,train,4,0,1,111280
neg,NEG-C013425,Cc1nc(C2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1,train,8,0,1,68476
neg,NEG-C013427,Cc1nc(C2CCCOC2)sc1C(=O)O,train,5,0,1,3911
neg,NEG-C013428,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,train,4,0,1,475536
neg,NEG-C013429,Cc1nc(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)n[nH]1,train,5,0,1,133205
neg,NEG-C013431,Cc1nc(C2CCN(C(=O)c3ccc[nH]3)CC2)sc1C(=O)O,train,5,0,1,96662
neg,NEG-C013432,Cc1nc(C2CCN(C(=O)c3ccccc3C)C2)n[nH]1,train,8,0,1,99901
neg,NEG-C013436,Cc1nc(C2CCOCC2)cc(N2CCN(c3ncnc4nc[nH]c34)CC2)n1,train,7,0,1,266114
neg,NEG-C013437,Cc1nc(C2CN(C(=O)Cc3c[nH]c4ccc(Cl)cc34)CCO2)no1,train,5,0,1,522970
neg,NEG-C013438,Cc1nc(C2CN(C)CC23CN(c2ccc(C#N)c(C)n2)C3)n[nH]1,train,8,0,1,184990
neg,NEG-C013439,Cc1nc(C2CN(c3nc4cccc(F)c4s3)C2)n[nH]1,train,5,0,1,38336
neg,NEG-C013440,Cc1nc(C2CN(c3ncnc4c3CCCC4)C2)n[nH]1,train,5,0,1,72498
neg,NEG-C013442,Cc1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,train,5,0,1,93409
neg,NEG-C013443,Cc1nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs1,train,5,0,1,31691
neg,NEG-C013444,Cc1nc(CC(C)C)c(C(=O)O)s1,train,5,0,1,442047
neg,NEG-C013447,Cc1nc(CC2CC2)oc1C(=O)O,train,5,0,1,440504
neg,NEG-C013448,Cc1nc(CN2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)cs1,train,4,0,1,182282
neg,NEG-C013449,Cc1nc(CN2CCN(c3ccc(C(=O)Nc4ccccc4)nn3)CC2)n[nH]1,train,5,0,1,260816
neg,NEG-C013451,Cc1nc(CNC(=O)NC(C)c2ccc(Br)cc2)n[nH]1,train,5,0,1,44763
neg,NEG-C013452,Cc1nc(COc2ccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C4CC4)cc3)cc2)no1,train,8,0,1,314045
neg,NEG-C013455,Cc1nc(Cl)sc1C(=O)Nc1ccc2ccccc2c1,train,8,0,1,82348
neg,NEG-C013458,Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1,train,1,0,1,374229
neg,NEG-C013459,Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O,train,6,0,1,211685
neg,NEG-C013460,Cc1nc(N(C)C)nc(C)c1NS(=O)(=O)Cc1ccccc1,train,6,0,1,106403
neg,NEG-C013462,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,train,5,0,1,454077
neg,NEG-C013463,Cc1nc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)[nH]c(=O)c1F,train,8,0,1,112136
neg,NEG-C013464,Cc1nc(N(C)CC2CN(c3cc(C(F)(F)F)ncn3)C2)[nH]c(=O)c1F,train,5,0,1,92747
neg,NEG-C013466,Cc1nc(N)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1C,train,5,0,1,95878
neg,NEG-C013467,Cc1nc(N2CC(N(C)C(=O)OC(C)(C)C)C2)[nH]c(=O)c1F,train,13,0,2,76621
neg,NEG-C013468,Cc1nc(N2CC3CN(C(=O)COc4ccccc4F)CC3C2)[nH]c(=O)c1F,train,8,0,1,251621
neg,NEG-C013469,Cc1nc(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)[nH]c(=O)c1F,train,5,0,1,533392
neg,NEG-C013470,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,train,5,0,1,540207
neg,NEG-C013473,Cc1nc(N2CCN(C(=O)CCC(F)(F)F)CC2)[nH]c(=O)c1F,train,8,0,1,45251
neg,NEG-C013475,Cc1nc(N2CCN(C(=O)c3cn[nH]c3C)CC2)sc1C,train,4,0,1,74344
neg,NEG-C013478,Cc1nc(N2CCN(c3cc(C4CCC4)ncn3)CC2)[nH]c(=O)c1F,train,8,0,1,182756
neg,NEG-C013479,Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3F)sc2n1,train,8,0,1,363546
neg,NEG-C013480,Cc1nc(N2CCN(c3nc4ccc(F)cc4o3)CC2)[nH]c(=O)c1F,train,8,0,1,123006
neg,NEG-C013481,Cc1nc(N2CCN(c3ncnc(C4CC4)c3F)CC2)[nH]c(=O)c1F,train,8,0,1,133938
neg,NEG-C013482,Cc1nc(N2CCOCC2)ccc1NC(=O)N1CC(CO)C1,train,5,0,1,111068
neg,NEG-C013483,Cc1nc(N2CCOCC2)nc(C)c1NC(=O)c1ccncc1,train,4,0,1,140004
neg,NEG-C013485,Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1,train,5,0,1,468553
neg,NEG-C013486,Cc1nc(NC(=O)CCSc2ccc3nncn3n2)sc1C,train,10,0,2,42577
neg,NEG-C013487,Cc1nc(NC(=O)CN(C)c2nc3c(C)ccc(C)c3s2)sc1C,train,5,0,1,181476
neg,NEG-C013488,Cc1nc(NC(=O)CSc2ncnc3nc[nH]c23)sc1C,train,8,0,1,24707
neg,NEG-C013489,Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,train,13,0,1,258256
neg,NEG-C013491,Cc1nc(NC(=O)NCCc2nnn(CCF)n2)sc1-c1ccc(S(C)(=O)=O)c(F)c1,train,8,0,1,174352
neg,NEG-C013493,Cc1nc(NC(=O)[C@@H]2CCC[C@H](C(=O)O)C2)n[nH]1,train,5,0,1,17568
neg,NEG-C013494,Cc1nc(NC(=O)c2ccccc2)sc1CN1CCCC1,train,1,0,1,139637
neg,NEG-C013496,Cc1nc(NC(C)C(=O)O)c2c(C)c(C)sc2n1,train,4,0,1,27684
neg,NEG-C013497,Cc1nc(NC(CC(N)=O)C(=O)O)c2cc(-c3ccccc3)sc2n1,train,8,0,1,165282
neg,NEG-C013498,Cc1nc(NC(CO)CC(F)(F)F)c2cnn(C)c2n1,train,8,0,1,15614
neg,NEG-C013499,Cc1nc(NC(CO)CO)ccc1Br,train,4,0,1,441518
neg,NEG-C013500,Cc1nc(NC2CC2)sc1C(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,219372
neg,NEG-C013501,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1,train,5,0,1,470495
neg,NEG-C013502,Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F,train,2,0,1,468536
neg,NEG-C013505,Cc1nc(NCC2(O)CCOC2)c2cnn(-c3ccccc3)c2n1,train,8,0,1,177134
neg,NEG-C013507,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,train,8,0,1,474428
neg,NEG-C013508,Cc1nc(NCCNC(=O)Nc2cccc(C)c2C)cc(N2CCOCC2)n1,train,5,0,1,299619
neg,NEG-C013509,Cc1nc(NCCNC(=O)c2cccs2)cc(N2CCCC2)n1,train,5,0,1,146915
neg,NEG-C013510,Cc1nc(NCCNS(=O)(=O)c2cc(F)ccc2C)cc(N(C)C)n1,train,5,0,1,148112
neg,NEG-C013511,Cc1nc(NCCn2cccn2)c2cnn(C)c2n1,train,3,0,1,28046
neg,NEG-C013512,Cc1nc(NCc2c(F)cccc2F)cc(C(F)(F)F)n1,train,5,0,1,36086
neg,NEG-C013513,Cc1nc(NCc2ccc(-c3cc(Cl)cc(Cl)c3)o2)n[nH]1,train,5,0,1,57143
neg,NEG-C013514,Cc1nc(NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)n[nH]1,train,8,0,1,85802
neg,NEG-C013516,Cc1nc(NCc2ccccc2Cn2ccnc2)c2c(C)csc2n1,train,5,0,1,250398
neg,NEG-C013517,Cc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C,train,4,0,1,284305
neg,NEG-C013519,Cc1nc(Nc2ccc(C(=O)O)cc2)c2c(C)c(C)sc2n1,train,4,0,1,124052
neg,NEG-C013520,Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1ccncc1,train,6,0,1,117163
neg,NEG-C013521,Cc1nc(Nc2ccc(F)cn2)sc1C(=O)N1CCN(c2ccc(F)cc2)CC1,train,5,0,1,279537
neg,NEG-C013522,Cc1nc(Nc2ccc(F)cn2)sc1C(=O)NCCc1ccc(Cl)cc1,train,8,0,1,203017
neg,NEG-C013523,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,train,8,0,1,489394
neg,NEG-C013524,Cc1nc(Nc2ccc(OC(F)F)cc2)cc(C(F)F)n1,train,8,0,1,36917
neg,NEG-C013525,Cc1nc(Nc2ccc(S(C)(=O)=O)cc2)cc(C2CCC2)n1,train,8,0,1,137986
neg,NEG-C013530,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCNCC2)n1,train,1,0,1,286192
neg,NEG-C013531,Cc1nc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)s2)cc(N2CCN(CCO)CC2)n1,train,8,0,1,405855
neg,NEG-C013532,Cc1nc(S(=O)(=O)NC(=O)CCC2CCOCC2)sc1C,train,8,0,1,51182
neg,NEG-C013533,Cc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)oc1C,train,8,0,1,59224
neg,NEG-C013535,Cc1nc([C@@H]2CC[C@H](CNC(=O)Cc3ccccc3Cl)O2)n[nH]1,train,5,0,1,137003
neg,NEG-C013536,Cc1nc([C@@H]2CC[C@H](CNC(=O)c3cnn(C)c3C)O2)n[nH]1,train,8,0,1,76125
neg,NEG-C013539,Cc1nc([C@H]2COC[C@H]2NCc2ccc(Oc3cccnc3)c(C)c2)n[nH]1,train,5,0,1,290381
neg,NEG-C013540,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1,train,5,0,1,479037
neg,NEG-C013542,Cc1nc2c(C(=O)O)cccc2[nH]1,train,5,0,1,445227
neg,NEG-C013543,Cc1nc2c(NCc3cccc(S(C)(=O)=O)c3)nccn2c1-c1ccc(O)c(F)c1,train,5,0,1,306786
neg,NEG-C013544,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,train,11,0,2,509455
neg,NEG-C013545,Cc1nc2c(O[C@H]3CCOc4cc(F)cc(F)c43)cc(C(=O)N(C)C)cc2[nH]1,train,8,0,1,279379
neg,NEG-C013547,Cc1nc2c([nH]1)CC(C(=O)NCc1ccc3c(c1)OCO3)CC2,train,4,0,1,175655
neg,NEG-C013548,Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2,train,14,0,1,410102
neg,NEG-C013550,Cc1nc2c(c(C)c1CC(=O)NC(C)(C)c1ccc(F)cc1)c(=O)[nH]n2C,train,5,0,1,289080
neg,NEG-C013552,Cc1nc2c(c(N(C)C3CN(c4ccc5nncn5n4)C3)n1)CCC2,train,5,0,1,181752
neg,NEG-C013553,Cc1nc2c(c(N3CCN(c4ncnc5nc[nH]c45)CC3)n1)CCC2,train,3,0,1,181771
neg,NEG-C013554,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C,train,5,0,1,542445
neg,NEG-C013555,Cc1nc2c3ccccc3[nH]n2c(=O)c1CCC(=O)Nc1cnn(C)c1,train,8,0,1,212006
neg,NEG-C013557,Cc1nc2cc(C(=O)NC3CCNC34CCC4)ccc2c(=O)[nH]1,train,5,0,1,180777
neg,NEG-C013559,Cc1nc2cc(F)c(F)cc2n1CC(=O)O,train,8,0,1,7748
neg,NEG-C013560,Cc1nc2cc(F)ccc2cc1C(=O)O,train,7,0,1,20012
neg,NEG-C013561,Cc1nc2cc(NC(=O)C(CC(C)C)n3cccc3)ccc2n1CCCN(C)C,train,4,0,1,360640
neg,NEG-C013562,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,train,8,0,1,461300
neg,NEG-C013563,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1,train,5,0,1,482709
neg,NEG-C013564,Cc1nc2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc2n1C,train,8,0,1,161755
neg,NEG-C013565,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1,train,5,0,1,461548
neg,NEG-C013566,Cc1nc2cc[nH]n2c(=O)c1CC(=O)N(Cc1ccccc1)C(C)c1ccccn1,train,8,0,1,352618
neg,NEG-C013567,Cc1nc2cc[nH]n2c(=O)c1CC(=O)N1CCCC(C(=O)O)C1,train,8,0,1,100998
neg,NEG-C013568,Cc1nc2cc[nH]n2c(=O)c1CC(=O)NC1CCOc2c(Cl)cccc21,train,8,0,1,205936
neg,NEG-C013569,Cc1nc2ccc(-c3c(Nc4ccccn4)[nH]c4c(-c5ccccc5)c(-c5ccccc5)nn4c3=O)cc2s1,train,7,0,1,408140
neg,NEG-C013570,Cc1nc2ccc(-n3c(-c4nonc4N)nc4cnccc43)cc2[nH]1,train,10,0,1,117800
neg,NEG-C013571,Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1,train,5,0,1,275790
neg,NEG-C013572,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1,train,6,0,1,492921
neg,NEG-C013573,Cc1nc2ccc(C(=O)Nc3c4c(nn3C)CSC4)cc2s1,train,6,0,1,88602
neg,NEG-C013575,Cc1nc2ccc(NC(=O)C3CC3)cc2c(=O)n1-c1ccc(F)cc1,train,1,0,1,241395
neg,NEG-C013576,Cc1nc2ccc(NC(=O)C3CC4CC4C3)cc2[nH]1,train,5,0,1,458237
neg,NEG-C013577,Cc1nc2ccc(NC(=O)CC3(n4cccc4)CCOCC3)cc2[nH]1,train,6,0,1,260015
neg,NEG-C013578,Cc1nc2ccc(NC(=O)CC3CC4CCC3C4)cc2nc1C,train,10,0,2,261710
neg,NEG-C013580,Cc1nc2ccc(NC(=O)Cc3cccc4ccccc34)cc2nc1C,train,5,0,1,330393
neg,NEG-C013581,Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1,train,5,0,1,508118
neg,NEG-C013582,Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1,train,5,0,1,158140
neg,NEG-C013584,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,train,8,0,1,465724
neg,NEG-C013585,Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1,train,5,0,1,448956
neg,NEG-C013586,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O,train,2,0,1,541725
neg,NEG-C013587,Cc1nc2ccc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)cc2s1,train,5,0,1,118340
neg,NEG-C013588,Cc1nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2s1,train,5,0,1,87894
neg,NEG-C013589,Cc1nc2ccccc2c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O,train,4,0,1,378526
neg,NEG-C013590,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,train,6,0,1,491511
neg,NEG-C013591,Cc1nc2ccccc2c(=O)n1C(C)C(=O)O,train,5,0,1,24274
neg,NEG-C013593,Cc1nc2ccccc2c(=O)n1CCC(=O)O,train,5,0,1,24292
neg,NEG-C013594,Cc1nc2ccccc2c(C)c1C(=O)O,train,3,0,1,22967
neg,NEG-C013595,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,train,5,0,1,495056
neg,NEG-C013596,Cc1nc2ccccc2cc1C(=O)Nc1ccc(C(F)(F)F)cc1,train,8,0,1,198912
neg,NEG-C013597,Cc1nc2ccccc2cc1C(=O)O,train,5,0,1,448725
neg,NEG-C013598,Cc1nc2ccccc2n1C(C(=O)O)C(C)C,train,8,0,1,45421
neg,NEG-C013599,Cc1nc2ccccc2n1C1CN(c2cc(=O)n(C)c(=O)[nH]2)C1,train,8,0,1,131763
neg,NEG-C013600,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,train,2,0,1,471012
neg,NEG-C013602,Cc1nc2ccccc2nc1CSc1ncnc2nc[nH]c12,train,8,0,1,84457
neg,NEG-C013604,Cc1nc2ccccc2nc1OCC(=O)c1ccc(Cl)c(Cl)c1,train,4,0,1,156342
neg,NEG-C013606,Cc1nc2ccccn2c1-c1n[nH]c(=S)n1-c1ccccc1,train,8,0,1,119568
neg,NEG-C013607,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccc1Cl,train,5,0,1,118755
neg,NEG-C013608,Cc1nc2ccccn2c1C(=O)NNS(=O)(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,260316
neg,NEG-C013609,Cc1nc2ccnn2c(C)c1C(=O)O,train,5,0,1,446223
neg,NEG-C013612,Cc1nc2n(n1)CC(C(=O)O)CC2,train,4,0,1,435300
neg,NEG-C013613,Cc1nc2n(n1)CC(NC(=O)COc1ccccc1)CC2,train,4,0,1,100012
neg,NEG-C013614,Cc1nc2n(n1)CC(NC(=O)Cc1ccc(F)cc1)CC2,train,5,0,1,95778
neg,NEG-C013615,Cc1nc2n(n1)CC(NC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1)CC2,train,5,0,1,219988
neg,NEG-C013616,Cc1nc2n(n1)CC(NC(=O)N1CC[C@@H](Oc3ccncc3)C1)CC2,train,3,0,1,188985
neg,NEG-C013617,Cc1nc2n(n1)CC(NC(=O)Nc1cccc(OCC(C)C)c1)CC2,train,7,0,1,233684
neg,NEG-C013618,Cc1nc2n(n1)CCN(C(=O)NC1CCCOc3cc(F)ccc31)C2,train,5,0,1,179494
neg,NEG-C013619,Cc1nc2n(n1)CCN(C(=O)NCc1ccc(C(C)(C)O)cc1)C2,train,5,0,1,191108
neg,NEG-C013620,Cc1nc2nc(NC(=O)c3ccccc3F)[nH]n2c(=O)c1C,train,10,0,2,57901
neg,NEG-C013621,Cc1nc2nc(NC3CN(c4cnccn4)C3)ccc2c(C)c1Br,train,5,0,1,165977
neg,NEG-C013622,Cc1nc2nc(SCC(=O)Nc3ccc(F)cc3)[nH]c(=O)c2nc1C,train,8,0,1,120862
neg,NEG-C013623,Cc1nc2nccc(C(=O)N3CCc4ccccc4[C@@H]3c3ccccc3)c2[nH]1,train,8,0,1,349317
neg,NEG-C013624,Cc1nc2nccc(C(=O)NC3CC(c4ccc(Cl)cc4)C3)c2[nH]1,train,5,0,1,205762
neg,NEG-C013625,Cc1nc2ncccc2c(=O)n1-c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,train,16,0,2,328089
neg,NEG-C013626,Cc1nc2ncccn2c1C(=O)O,train,5,0,1,437970
neg,NEG-C013627,Cc1nc2ncnn2cc1C(=O)O,train,5,0,1,432910
neg,NEG-C013629,Cc1nc2onc(C)c2c(C)c1CCC(=O)O,train,8,0,1,449934
neg,NEG-C013630,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1,train,5,0,1,462241
neg,NEG-C013632,Cc1nc2sc3c(c2c(=O)n1NC(=O)c1nn(C)c(C(F)(F)F)c1Cl)CCCC3,train,5,0,1,161027
neg,NEG-C013633,Cc1nc2scc(-c3cccc(NC(=O)COc4ccc(F)cc4F)c3)n2c(=O)c1C,train,8,0,1,328544
neg,NEG-C013634,Cc1nc2sccn2c1C(=O)N/N=C/c1ccc(C(C)C)cc1,train,5,0,1,172801
neg,NEG-C013635,Cc1nc2sccn2c1C(=O)O,train,5,0,1,432834
neg,NEG-C013636,Cc1ncc(-c2ccc(NC(=O)CCC3CCNC3)cc2)o1,train,5,0,1,182881
neg,NEG-C013638,Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C,train,8,0,1,222164
neg,NEG-C013639,Cc1ncc(-c2csc(N=C(N)N)n2)[nH]1,train,5,0,1,435204
neg,NEG-C013641,Cc1ncc(C(=O)N2CCc3occc3C2C(=O)O)[nH]1,train,5,0,1,40521
neg,NEG-C013642,Cc1ncc(C(=O)NC2(CC(N)=O)CCC2)c(C)n1,train,8,0,1,49209
neg,NEG-C013643,Cc1ncc(C(=O)NC2(c3cccc(F)c3)CCOCC2)[nH]1,train,8,0,1,134158
neg,NEG-C013644,Cc1ncc(C(=O)NC2CCCN(CC(F)(F)F)C2)c(C)n1,train,5,0,1,73110
neg,NEG-C013645,Cc1ncc(C(=O)NC2CCN(CC(F)(F)F)CC2)[nH]1,train,8,0,1,30180
neg,NEG-C013646,Cc1ncc(C(=O)NS(=O)(=O)c2cnn(-c3ccccc3)c2)s1,train,8,0,1,58254
neg,NEG-C013648,Cc1ncc(C(=O)Nc2ccc(Cn3cncn3)cc2)c(C2CC2)n1,train,8,0,1,211951
neg,NEG-C013649,Cc1ncc(C(=O)O)cc1C(=O)NCc1ccc(C(C)C)cc1,train,8,0,1,217308
neg,NEG-C013650,Cc1ncc(CN(C)C(C(=O)O)c2ccccc2F)s1,train,5,0,1,63763
neg,NEG-C013652,Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O,train,8,0,1,62035
neg,NEG-C013653,Cc1ncc(CO)c(C(=O)O)c1O,train,5,0,1,439262
neg,NEG-C013658,Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1,train,8,0,1,382460
neg,NEG-C013659,Cc1ncc(NC(=O)C(=O)N[C@H]2C[C@H]3CC(CO)C[C@H]32)s1,train,8,0,1,73675
neg,NEG-C013661,Cc1ncc(NC(=O)N(Cc2nc3ccccc3s2)C2CC2)cn1,train,5,0,1,169209
neg,NEG-C013662,Cc1ncc(NC(=O)NC2c3ccccc3-c3ccccc32)c(-c2ccccc2)n1,train,5,0,1,373669
neg,NEG-C013663,Cc1ncc(NC(=O)N[C@H]2CCC[C@H]2Oc2cnn(C)c2)cn1,train,5,0,1,107246
neg,NEG-C013664,Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1,train,20,0,1,402325
neg,NEG-C013665,Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(N2CCOCC2)c1,train,8,0,1,398563
neg,NEG-C013666,Cc1ncc(NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)c(C2CC2)n1,train,8,0,1,219250
neg,NEG-C013667,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1,train,13,0,1,544797
neg,NEG-C013668,Cc1ncc(S(=O)(=O)N(C)CC(=O)O)s1,train,5,0,1,431212
neg,NEG-C013669,Cc1ncc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)s1,train,8,0,1,51296
neg,NEG-C013670,Cc1ncc(S(=O)(=O)NCc2nncn2C)cc1C(=O)O,train,5,0,1,14563
neg,NEG-C013672,Cc1ncc([N+](=O)[O-])n1C[C@@H](CN1CCOCC1)OP(=O)(O)O,train,13,0,1,18764
neg,NEG-C013673,Cc1ncc2c(n1)CCC(NS(=O)(=O)c1cccc(C(=O)O)c1)C2,train,8,0,1,131346
neg,NEG-C013676,Cc1nccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)n1,train,5,0,1,181489
neg,NEG-C013677,Cc1nccc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n1,train,8,0,1,46678
neg,NEG-C013678,Cc1nccc(NC(=O)NC(C)C2CCOCC2)n1,train,5,0,1,51379
neg,NEG-C013680,Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)C2CC2C)n1,train,8,0,1,110963
neg,NEG-C013681,Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)c2ccc(Cl)cc2)n1,train,8,0,1,174133
neg,NEG-C013682,Cc1nccc(OC2CCN(C(=O)c3cc(-c4ccco4)[nH]n3)C2)n1,train,4,0,1,169057
neg,NEG-C013683,Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12,train,8,0,1,276543
neg,NEG-C013684,Cc1ncccc1C(=O)NCC(=O)NC1CCCCC1,train,8,0,1,108194
neg,NEG-C013685,Cc1ncccc1C(=O)NCC1CCN(S(C)(=O)=O)CC1,train,5,0,1,76846
neg,NEG-C013688,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,train,5,0,1,486069
neg,NEG-C013690,Cc1nccn1-c1cc(NCc2cccnc2N(C)C)ncn1,train,8,0,1,140563
neg,NEG-C013691,Cc1nccn1-c1cc(NCc2ccnc(N3CCCC3)c2)ncn1,train,4,0,1,222472
neg,NEG-C013692,Cc1nccn1-c1cc(Nc2ccc(OC(F)F)cc2)ncn1,train,16,0,2,85514
neg,NEG-C013693,Cc1nccn1-c1ccc(CNC(=O)c2cccnc2)cn1,train,5,0,1,124610
neg,NEG-C013694,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1,train,4,0,1,490054
neg,NEG-C013696,Cc1ncn(-c2ccc(NC(=O)c3cc(-c4ccccn4)n[nH]3)cc2)c1C,train,8,0,1,278475
neg,NEG-C013697,Cc1ncn(CC(=O)NCC2COc3ccccc32)c(=O)c1C,train,5,0,1,175581
neg,NEG-C013701,Cc1ncnc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)c1C,train,10,0,2,117287
neg,NEG-C013702,Cc1ncnc(N2CC3CN(c4cc(=O)n(C)c(=O)[nH]4)CC3C2)c1C,train,4,0,1,189100
neg,NEG-C013703,Cc1ncnc(N2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)c1F,train,5,0,1,137577
neg,NEG-C013705,Cc1ncncc1C(=O)N1CCN(c2ncccc2C(N)=O)CC1,train,5,0,1,136088
neg,NEG-C013706,Cc1ncoc1C(=O)NCC(CC1CC1)C(=O)O,train,8,0,1,29464
neg,NEG-C013708,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1,train,8,0,1,497028
neg,NEG-C013709,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(O)c1,train,5,0,1,388480
neg,NEG-C013711,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O,train,8,0,1,506748
neg,NEG-C013712,Cc1ncsc1C(=O)N1CCC(CC(=O)O)CC1,train,8,0,1,29372
neg,NEG-C013713,Cc1ncsc1C(=O)N1CCCCC1C(=O)O,train,8,0,1,15873
neg,NEG-C013715,Cc1ncsc1C(=O)NC1(C(=O)O)CCCCC1,train,8,0,1,29435
neg,NEG-C013716,Cc1ncsc1C(=O)N[C@H](C(=O)O)C(C)(C)C,train,8,0,1,17397
neg,NEG-C013717,Cc1ncsc1CCS(=O)(=O)NC(=O)C(C)C(C)(F)F,train,8,0,1,17163
neg,NEG-C013718,Cc1ncsc1CNC(=O)C1CCNC(=O)C1,train,5,0,1,16313
neg,NEG-C013719,Cc1nn(-c2ccc(Cl)cc2)c(NC(=O)C(C)Cc2c(C)nn(C)c2C)c1C,train,8,0,1,321302
neg,NEG-C013720,Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)O,train,8,0,1,20504
neg,NEG-C013721,Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)O,train,5,0,1,40117
neg,NEG-C013722,Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1,train,8,0,1,353232
neg,NEG-C013723,Cc1nn(-c2ccc(F)cc2)nc1C(=O)O,train,5,0,1,7864
neg,NEG-C013725,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,train,4,0,1,516373
neg,NEG-C013726,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,train,13,0,2,546805
neg,NEG-C013727,Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)NCC3CNC(=O)O3)cc12,train,8,0,1,201716
neg,NEG-C013729,Cc1nn(-c2cccc(F)c2)c(C(F)F)c1C(=O)O,train,8,0,1,35041
neg,NEG-C013730,Cc1nn(-c2cccc(F)c2)cc1C(=O)O,train,8,0,1,504974
neg,NEG-C013731,Cc1nn(-c2ccccc2)c(C(F)(F)F)c1C(=O)O,train,5,0,1,35036
neg,NEG-C013734,Cc1nn(-c2ccccc2)c2[nH]cc(C(=O)NCc3ccco3)c(=O)c12,train,4,0,1,242138
neg,NEG-C013735,Cc1nn(-c2ccccc2)c2nc(C(=O)N3CCC(C4C(=O)Nc5ccccc54)CC3)ccc12,train,5,0,1,391462
neg,NEG-C013736,Cc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)NC(c1cccs1)N3,train,5,0,1,240666
neg,NEG-C013737,Cc1nn(-c2ccccc2)c2ncc(C(=O)O)cc12,train,8,0,1,56614
neg,NEG-C013738,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12,train,8,0,1,529166
neg,NEG-C013739,Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc12,train,8,0,1,363188
neg,NEG-C013741,Cc1nn(-c2ccccc2)cc1C1C=C(c2ccc(Cl)cc2)N=C2N=CNN21,train,5,0,1,304016
neg,NEG-C013742,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,train,8,0,1,506502
neg,NEG-C013744,Cc1nn(-c2cccnc2)nc1C(=O)O,train,4,0,1,445850
neg,NEG-C013745,Cc1nn(-c2nc(=O)c(C)c(C)[nH]2)c(C)c1CCC(=O)NCc1c(F)cccc1F,train,5,0,1,315199
neg,NEG-C013747,Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(F)cc1Cl)CC(=O)N2,train,8,0,1,198742
neg,NEG-C013748,Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3ccc4c(c3)OCC(=O)N4C)c12,train,8,0,1,369562
neg,NEG-C013749,Cc1nn(C(C)C(=O)O)c(C)c1Cl,train,5,0,1,435232
neg,NEG-C013750,Cc1nn(C(C)C(=O)O)cc1Cl,train,8,0,1,434119
neg,NEG-C013751,Cc1nn(C(C)C)c(C)c1S(=O)(=O)NCC(OCCO)c1cccs1,train,8,0,1,153648
neg,NEG-C013753,Cc1nn(C(C)c2ccccc2)c2c1C(c1ccccc1)SCC(=O)N2,train,4,0,1,311485
neg,NEG-C013757,Cc1nn(C)c(C(=O)N/N=C/c2cccc3ccccc23)c1Cl,train,3,0,1,161321
neg,NEG-C013758,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br,train,5,0,1,449192
neg,NEG-C013759,Cc1nn(C)c(C(=O)NNC(=O)c2ccc3c(c2)OCO3)c1Cl,train,7,0,1,59092
neg,NEG-C013760,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,train,8,0,1,508325
neg,NEG-C013762,Cc1nn(C)c(C(F)F)c1C(=O)O,train,5,0,1,433653
neg,NEG-C013766,Cc1nn(C)c(C)c1C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1,train,7,0,1,174302
neg,NEG-C013768,Cc1nn(C)c(C)c1C(=O)NC(C(=O)O)c1ccccc1F,train,5,0,1,92851
neg,NEG-C013770,Cc1nn(C)c(C)c1C(=O)NCCc1nc(C(=O)O)cs1,train,8,0,1,46051
neg,NEG-C013772,Cc1nn(C)c(C)c1C(=O)Nc1ccc(C(=O)NCC(=O)O)cc1,train,8,0,1,135981
neg,NEG-C013773,Cc1nn(C)c(C)c1C(=O)Nc1ccc(F)c(C(=O)O)c1,train,5,0,1,61281
neg,NEG-C013774,Cc1nn(C)c(C)c1C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,train,5,0,1,104184
neg,NEG-C013775,Cc1nn(C)c(C)c1CC(=O)N(CC(=O)O)CC1CC1,train,5,0,1,76761
neg,NEG-C013777,Cc1nn(C)c(C)c1CCC(=O)N1CCCC1C(=O)O,train,5,0,1,76791
neg,NEG-C013778,Cc1nn(C)c(C)c1CCC(=O)NCc1ccc(-n2ccnc2)nc1,train,5,0,1,226129
neg,NEG-C013779,Cc1nn(C)c(C)c1CCCN(C)C(=O)COc1ccc(NC(=O)C2CC2)cn1,train,8,0,1,325387
neg,NEG-C013781,Cc1nn(C)c(C)c1CNS(=O)(=O)c1ccnn1C,train,5,0,1,18097
neg,NEG-C013784,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,train,8,0,1,452387
neg,NEG-C013786,Cc1nn(C)c(C)c1S(=O)(=O)NCC1(O)CCCc2occc21,train,8,0,1,108841
neg,NEG-C013787,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12,train,1,0,1,500016
neg,NEG-C013788,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,train,8,0,1,532947
neg,NEG-C013789,Cc1nn(C)c(NC(=O)Nc2ccc(CS(C)(=O)=O)cc2)c1-c1ccccc1,train,8,0,1,287805
neg,NEG-C013790,Cc1nn(C)c(S(=O)(=O)N2CCCC(CC(=O)O)C2)c1C(F)F,train,8,0,1,49920
neg,NEG-C013792,Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3ccccc3Cn3cncn3)c12,train,8,0,1,350322
neg,NEG-C013793,Cc1nn(C)c2nc(C3CC3)cc(C(=O)O)c12,train,8,0,1,25401
neg,NEG-C013796,Cc1nn(C)c2ncc(C(=O)Nc3cc(C(C)C)[nH]n3)cc12,train,8,0,1,101319
neg,NEG-C013797,Cc1nn(C)c2ncc(NC(=O)N3CCOC4(CCOC4)C3)cc12,train,8,0,1,146731
neg,NEG-C013798,Cc1nn(C)c2ncc(NC(=O)[C@H]3CC3(C)C)cc12,train,8,0,1,71959
neg,NEG-C013800,Cc1nn(C)c2sc(C(=O)O)cc12,train,5,0,1,438292
neg,NEG-C013802,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,train,5,0,1,490033
neg,NEG-C013803,Cc1nn(C)cc1/C=N/NC(=O)c1ccc(Cn2cc(Cl)cn2)cc1,train,8,0,1,166374
neg,NEG-C013804,Cc1nn(C)cc1C(=O)NCCc1nc(-c2ccc(Cl)cc2)n[nH]1,train,8,0,1,129939
neg,NEG-C013805,Cc1nn(C)cc1C(=O)NNC(=S)Nc1ccc(Cl)cc1,train,5,0,1,41281
neg,NEG-C013808,Cc1nn(C)cc1S(=O)(=O)NCC1Cc2ccccc2CN1,train,8,0,1,106300
neg,NEG-C013809,Cc1nn(C)cc1S(=O)(=O)NCc1ocnc1C,train,5,0,1,4632
neg,NEG-C013811,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CCC(=O)O,train,5,0,1,31472
neg,NEG-C013812,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1cc(=O)c2ccc(F)cc2o1,train,8,0,1,245755
neg,NEG-C013813,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1ccc2c(c1)ncn2C,train,5,0,1,222368
neg,NEG-C013814,Cc1nn(CC(=O)NC2CCOc3ccc(F)cc32)cc1-c1ccccc1,train,5,0,1,308112
neg,NEG-C013817,Cc1nn(CC(=O)O)c(C)c1Cl,train,5,0,1,434113
neg,NEG-C013818,Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12,train,8,0,1,503398
neg,NEG-C013821,Cc1nn(CC(C)C(=O)O)c(C)c1Cl,train,5,0,1,441562
neg,NEG-C013822,Cc1nn(CC(F)(F)F)cc1C(=O)N1CCCC(CS(N)(=O)=O)C1,train,8,0,1,49992
neg,NEG-C013823,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,train,6,0,1,516252
neg,NEG-C013824,Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1,train,5,0,1,165893
neg,NEG-C013825,Cc1nn(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)c(C)c1Br,train,5,0,1,94785
neg,NEG-C013826,Cc1nn(CCC(=O)Nc2ccc(F)cc2)c(C)c1Br,train,8,0,1,62533
neg,NEG-C013828,Cc1nn(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)c1-c1ccco1,train,5,0,1,235449
neg,NEG-C013829,Cc1nn(CCNC(=O)Cn2c(=O)oc3ccccc32)c(C)c1-c1ccccc1,train,5,0,1,334590
neg,NEG-C013830,Cc1nn(CCNC(=O)c2ccc(C(F)(F)F)nc2)c(C)c1-c1ccsc1,train,8,0,1,206205
neg,NEG-C013834,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,train,8,0,1,533905
neg,NEG-C013835,Cc1nn(CCNS(=O)(=O)Cc2ccccc2F)c(C)c1-c1ccsc1,train,5,0,1,216754
neg,NEG-C013836,Cc1nn(CCNS(=O)(=O)c2c(C)nn(C)c2C)c(C)c1-c1ccsc1,train,5,0,1,191338
neg,NEG-C013837,Cc1nn(CCNS(=O)(=O)c2ccc(Cl)cc2)c(C)c1C,train,5,0,1,70801
neg,NEG-C013838,Cc1nn(CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1-c1ccco1,train,8,0,1,209419
neg,NEG-C013839,Cc1nn(CCNS(=O)(=O)c2ccc3c(c2)CCCC3)c(C)c1-c1ccco1,train,5,0,1,320027
neg,NEG-C013840,Cc1nn(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1-c1ccsc1,train,4,0,1,209362
neg,NEG-C013844,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,train,7,0,1,453146
neg,NEG-C013846,Cc1nn(Cc2cccc(C(=O)N/N=C/c3cccc4cccnc34)c2)c(C)c1Cl,train,5,0,1,348869
neg,NEG-C013847,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C(F)(F)F,train,5,0,1,58748
neg,NEG-C013848,Cc1nn2c(CNC(=O)c3cccnc3)c(-c3ccccc3)nc2s1,train,5,0,1,202520
neg,NEG-C013849,Cc1nn2c(CNS(=O)(=O)c3cc(F)cc(F)c3)c(-c3ccccc3)nc2s1,train,5,0,1,200007
neg,NEG-C013850,Cc1nn2c(S(=O)(=O)NCc3cccs3)c(C)nc2s1,train,5,0,1,13674
neg,NEG-C013851,Cc1nn2c([nH]c(=O)c3cccnc32)c1C#N,train,5,0,1,19722
neg,NEG-C013852,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,train,6,0,1,535082
neg,NEG-C013853,Cc1nn2cc[nH]c(=O)c2c1C(=O)N(CC(C)C)CC(C)C,train,4,0,1,152704
neg,NEG-C013854,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,train,8,0,1,536845
neg,NEG-C013855,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCCC(C)C2)o1,train,8,0,1,111167
neg,NEG-C013857,Cc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc(F)cc2F)o1,train,8,0,1,239253
neg,NEG-C013858,Cc1nnc(-c2ccc(C(=O)O)cc2)n1C,train,5,0,1,11615
neg,NEG-C013861,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4ccccc4F)c3c2)o1,train,8,0,1,240107
neg,NEG-C013862,Cc1nnc(-c2nnc(NCC3CCCCC3)c3ccccc23)o1,train,8,0,1,222003
neg,NEG-C013863,Cc1nnc(-c2sc(NC(=O)[C@H](C(C)C)n3c(=O)[nH]c4ccccc4c3=O)nc2C)o1,train,8,0,1,283675
neg,NEG-C013864,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,train,26,0,1,284672
neg,NEG-C013865,Cc1nnc(CCC(=O)O)n1C,train,2,0,1,431262
neg,NEG-C013867,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C,train,8,0,1,468323
neg,NEG-C013868,Cc1nnc(N2CC(NC(=O)C(C)Oc3ccccc3F)C2)s1,train,5,0,1,95901
neg,NEG-C013869,Cc1nnc(N2CC(NC(=O)C3(c4ccc(F)cc4)CC3)C2)s1,train,5,0,1,130634
neg,NEG-C013870,Cc1nnc(N2CC(NC(=O)C3CCC(F)(F)CC3)C2)s1,train,8,0,1,48518
neg,NEG-C013871,Cc1nnc(N2CC(NC(=O)C3CCCc4ccccc43)C2)s1,train,5,0,1,181376
neg,NEG-C013873,Cc1nnc(N2CC(NC(=O)Cc3cn(C)c4ccccc34)C2)s1,train,5,0,1,177634
neg,NEG-C013875,Cc1nnc(N2CC(NC(=O)Nc3cccc(Cl)c3)C2)s1,train,8,0,1,41260
neg,NEG-C013877,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,train,8,0,1,507041
neg,NEG-C013878,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,train,8,0,1,447708
neg,NEG-C013879,Cc1nnc(N2CC(NC(=O)c3ccc(C(F)(F)F)nc3)C2)s1,train,8,0,1,38138
neg,NEG-C013880,Cc1nnc(N2CC(NC(=O)c3ccc(OC(C)C)cc3)C2)s1,train,8,0,1,143419
neg,NEG-C013881,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,train,8,0,1,516983
neg,NEG-C013883,Cc1nnc(N2CC(Nc3ccc(C(F)(F)F)cn3)C2)s1,train,8,0,1,23619
neg,NEG-C013885,Cc1nnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)s1,train,8,0,1,94137
neg,NEG-C013887,Cc1nnc(NC(=O)C2CCCCC2C(=O)O)s1,train,5,0,1,16454
neg,NEG-C013889,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,train,8,0,1,479632
neg,NEG-C013891,Cc1nnc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)s1,train,8,0,1,41642
neg,NEG-C013892,Cc1nnc(NC(=O)Cn2nc3n(c2=O)CCCCC3)s1,train,5,0,1,29886
neg,NEG-C013893,Cc1nnc(NC(=O)N(C)Cc2cnn(C)c2)s1,train,5,0,1,503091
neg,NEG-C013895,Cc1nnc(NC(=O)c2ccc(C(=O)O)nc2)n1C1CC1,train,5,0,1,40664
neg,NEG-C013901,Cc1nnc(SCC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)n1C,train,5,0,1,193659
neg,NEG-C013902,Cc1nnc(SCC(=O)Nc2nc3ccc(Br)cc3s2)s1,train,5,0,1,34917
neg,NEG-C013903,Cc1nnc(SCC(=O)Nc2nc3ccccc3s2)o1,train,5,0,1,22036
neg,NEG-C013904,Cc1nnc(SCC(=O)Nc2oc(C)c(C)c2C#N)s1,train,8,0,1,24634
neg,NEG-C013905,Cc1nnc(SCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)n1N,train,5,0,1,201568
neg,NEG-C013907,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,train,6,0,1,459636
neg,NEG-C013908,Cc1nnc2ccc(C(=O)Nc3ccc(Cl)c(F)c3)nn12,train,8,0,1,54692
neg,NEG-C013909,Cc1nnc2ccc(C(=O)Nc3cccc(Cl)c3Cl)nn12,train,3,0,1,54599
neg,NEG-C013911,Cc1nnc2ccc(C(=O)O)cc2c1C,train,6,0,1,503576
neg,NEG-C013912,Cc1nnc2ccc(C(=O)O)cn12,train,5,0,1,437988
neg,NEG-C013913,Cc1nnc2ccc(N3CC4CN(C(=O)Cc5cccc(C(F)(F)F)c5)CC4C3)nn12,train,5,0,1,310593
neg,NEG-C013914,Cc1nnc2ccc(NCC(c3ccco3)N3CCCCC3)nn12,train,5,0,1,188916
neg,NEG-C013916,Cc1nnc2ccc(NCc3ccc(Br)cc3)nn12,train,8,0,1,37721
neg,NEG-C013917,Cc1nnc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cn12,train,6,0,1,37055
neg,NEG-C013918,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2,train,5,0,1,525692
neg,NEG-C013919,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2,train,4,0,1,474174
neg,NEG-C013924,Cc1nnc2sc(-c3ccc(NC(=O)c4ccco4)cc3)nn12,train,8,0,1,82894
neg,NEG-C013926,Cc1nnc2sc(=C(O)c3ccc(F)cc3)c(=O)n2c1=O,train,8,0,1,54331
neg,NEG-C013927,Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C,train,8,0,1,161810
neg,NEG-C013928,Cc1nnccc1C(=O)NC1(CO)CCCCCCC1,train,8,0,1,112217
neg,NEG-C013929,Cc1nnccc1C(=O)NCC1(c2cnn(C)c2)CCCO1,train,5,0,1,103699
neg,NEG-C013930,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1,train,8,0,1,527984
neg,NEG-C013931,Cc1nnccc1NC(=O)N1CCC(CCc2ccccc2)CC1,train,5,0,1,264650
neg,NEG-C013933,Cc1nnnn1-c1cc(NC(=O)NCC(O)c2ccc(F)cc2)ccc1F,train,8,0,1,163920
neg,NEG-C013934,Cc1nnnn1-c1cccc(NC(=O)C(CC(C)C)n2cccc2)c1,train,8,0,1,226282
neg,NEG-C013935,Cc1nnnn1-c1cccc(NC(=O)NC2CCc3nnnn3CC2)c1,train,5,0,1,98975
neg,NEG-C013936,Cc1nnnn1-c1cccc(NC(=O)NCCN2CCC(C)CC2)c1,train,5,0,1,195119
neg,NEG-C013937,Cc1nnnn1-c1cccc(NC(=O)c2ccc(=O)[nH]c2)c1,train,8,0,1,58300
neg,NEG-C013938,Cc1nnnn1C(Cc1ccccc1)C(=O)NCc1cccc(N(C)C)n1,train,5,0,1,263139
neg,NEG-C013939,Cc1nnsc1C(=O)NC1CN(c2cc(C(F)(F)F)ccn2)C1,train,4,0,1,38124
neg,NEG-C013941,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,train,8,0,1,516017
neg,NEG-C013942,Cc1nnsc1C(=O)Nc1cc(C(F)(F)F)ccc1Cl,train,8,0,1,448532
neg,NEG-C013943,Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1,train,8,0,1,115680
neg,NEG-C013944,Cc1nnsc1C(=O)Nc1ccc(C(=O)c2ccc(F)cc2)cc1,train,8,0,1,521573
neg,NEG-C013945,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3,train,8,0,1,458501
neg,NEG-C013947,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,train,13,0,1,552014
neg,NEG-C013948,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1Cl,train,8,0,1,390914
neg,NEG-C013950,Cc1noc(-c2ccc(NC(=O)N3CCCC3)cn2)n1,train,8,0,1,43782
neg,NEG-C013953,Cc1noc(-c2ccccc2)c1NC(=O)NC(C)(C)C(C)(C)O,train,8,0,1,190014
neg,NEG-C013956,Cc1noc(C(C)C)c1C(=O)O,train,5,0,1,435504
neg,NEG-C013958,Cc1noc(C(F)(F)F)c1C(=O)O,train,8,0,1,429449
neg,NEG-C013959,Cc1noc(C(F)F)c1C(=O)O,train,8,0,1,429569
neg,NEG-C013960,Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1,train,5,0,1,383912
neg,NEG-C013962,Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)O)c(Cl)c1,train,5,0,1,199632
neg,NEG-C013963,Cc1noc(C)c1-c1cc(O)cc(C(O)c2cccnc2)c1,train,5,0,1,164744
neg,NEG-C013965,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1,train,8,0,1,489164
neg,NEG-C013966,Cc1noc(C)c1-c1ccc(CNC(=O)Nc2c(F)cccc2F)o1,train,8,0,1,161646
neg,NEG-C013967,Cc1noc(C)c1-c1ccc(S(=O)(=O)NCC2CCCO2)cc1,train,4,0,1,142947
neg,NEG-C013968,Cc1noc(C)c1-c1ccc(S(=O)(=O)NCCc2ccccc2)cc1,train,8,0,1,252890
neg,NEG-C013969,Cc1noc(C)c1-c1ccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)cc1,train,8,0,1,246738
neg,NEG-C013970,Cc1noc(C)c1-c1ccc(S(=O)(=O)NCc2ccco2)cc1,train,5,0,1,127661
neg,NEG-C013971,Cc1noc(C)c1-c1ccc(S(=O)(=O)Nc2ccc(Br)cc2F)cc1,train,8,0,1,158409
neg,NEG-C013972,Cc1noc(C)c1-c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1,train,8,0,1,161243
neg,NEG-C013973,Cc1noc(C)c1-c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,train,8,0,1,246756
neg,NEG-C013975,Cc1noc(C)c1C(=O)NC1(C(=O)O)CCc2ccccc21,train,8,0,1,127456
neg,NEG-C013978,Cc1noc(C)c1C(=O)NCC1(CO)CCCC1,train,8,0,1,51062
neg,NEG-C013980,Cc1noc(C)c1C(=O)NCc1cccc(C(=O)O)c1,train,8,0,1,61683
neg,NEG-C013983,Cc1noc(C)c1C(=O)Nc1cccc(-n2ncc(C(=O)O)c2C)c1,train,8,0,1,165298
neg,NEG-C013984,Cc1noc(C)c1C(=O)Nc1cnn(CC2CCCCO2)c1,train,8,0,1,106674
neg,NEG-C013985,Cc1noc(C)c1C(C)(C)C(=O)O,train,8,0,1,442141
neg,NEG-C013986,Cc1noc(C)c1C(C)(C)NC(=O)c1cnn(C(C)C)c1,train,5,0,1,110939
neg,NEG-C013987,Cc1noc(C)c1C(C)C(=O)O,train,5,0,1,435486
neg,NEG-C013988,Cc1noc(C)c1C(C)CC(=O)O,train,5,0,1,442126
neg,NEG-C013989,Cc1noc(C)c1CC(=O)N1CCCC2(C1)Nc1cccnc1N=C2NCc1ccccc1,train,4,0,1,379145
neg,NEG-C013992,Cc1noc(C)c1CC(=O)NCC(c1cccs1)n1cccn1,train,5,0,1,135555
neg,NEG-C013993,Cc1noc(C)c1CC(=O)NCC1(O)CCCc2occc21,train,8,0,1,142840
neg,NEG-C013994,Cc1noc(C)c1CC(=O)NCC1(c2ccccc2)CCOCC1,train,4,0,1,264185
neg,NEG-C013996,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,train,16,0,2,523471
neg,NEG-C013998,Cc1noc(C)c1CC(=O)NCc1cc(-c2ccccc2)on1,train,8,0,1,167698
neg,NEG-C013999,Cc1noc(C)c1CC(=O)NCc1cc(-c2ccco2)cs1,train,8,0,1,127273
neg,NEG-C014000,Cc1noc(C)c1CC(=O)NCc1ccc(-c2ccoc2)cc1,train,5,0,1,210243
neg,NEG-C014001,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,train,5,0,1,533560
neg,NEG-C014002,Cc1noc(C)c1CC(=O)Nc1ccc(F)c(C(=O)O)c1,train,5,0,1,59403
neg,NEG-C014003,Cc1noc(C)c1CC(=O)Nc1cccc(C(=O)Nc2ccccn2)c1,train,5,0,1,247175
neg,NEG-C014004,Cc1noc(C)c1CC(=O)O,train,5,0,1,434592
neg,NEG-C014007,Cc1noc(C)c1CCC(=O)N1CCC(c2nc(C3CC3)n[nH]2)CC1,train,5,0,1,233869
neg,NEG-C014008,Cc1noc(C)c1CCC(=O)NCC1(c2ccsc2)CCOCC1,train,3,0,1,230973
neg,NEG-C014009,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,train,5,0,1,469392
neg,NEG-C014010,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,train,5,0,1,469328
neg,NEG-C014012,Cc1noc(C)c1CCC(=O)O,train,5,0,1,435517
neg,NEG-C014014,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O,train,5,0,1,517761
neg,NEG-C014015,Cc1noc(C)c1CNC(=O)CC1CCCc2ccccc21,train,5,0,1,224259
neg,NEG-C014017,Cc1noc(C)c1CNC(=O)c1ccc(C(=O)O)s1,train,5,0,1,24547
neg,NEG-C014018,Cc1noc(C)c1CNC(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C,train,8,0,1,106609
neg,NEG-C014020,Cc1noc(C)c1NC(=O)N1CCCC(CNC(=O)C(C)C)C1,train,7,0,1,154327
neg,NEG-C014021,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2csc(-c3cccs3)n2)CC1,train,5,0,1,293393
neg,NEG-C014022,Cc1noc(C)c1S(=O)(=O)NC(=O)C1CC(=O)N(C2CCCCC2)C1,train,7,0,1,151127
neg,NEG-C014023,Cc1noc(C)c1S(=O)(=O)NC1(c2cccs2)CCOCC1,train,8,0,1,454736
neg,NEG-C014024,Cc1noc(C)c1S(=O)(=O)NC1CN(C2CCOCC2)C1,train,8,0,1,52194
neg,NEG-C014027,Cc1noc(C)c1S(=O)(=O)Nc1ccc(Br)cc1,train,8,0,1,11070
neg,NEG-C014028,Cc1noc(C2(C)CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)CC2)n1,train,8,0,1,233968
neg,NEG-C014029,Cc1noc(C2(NC(=O)Cc3ccc(F)cc3)CCCCC2)n1,train,2,0,1,179316
neg,NEG-C014030,Cc1noc(C2(NC(=O)Nc3ccc4c(c3)OCO4)CCCCC2)n1,train,8,0,1,181255
neg,NEG-C014031,Cc1noc(C2CC(F)CN2C(=O)Cn2nnc3ccccc32)n1,train,10,0,1,90274
neg,NEG-C014032,Cc1noc(C2CC2)c1C(=O)O,train,5,0,1,438972
neg,NEG-C014037,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,train,5,0,1,516916
neg,NEG-C014038,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,train,8,0,1,468688
neg,NEG-C014040,Cc1noc(CNC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1,train,5,0,1,222391
neg,NEG-C014042,Cc1noc(CNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,train,5,0,1,25718
neg,NEG-C014043,Cc1noc(CNC(=O)c2c(-n3cnnn3)sc3c2CCC3)n1,train,5,0,1,40706
neg,NEG-C014044,Cc1noc(CNC(=O)c2cc3ccccc3[nH]2)n1,train,8,0,1,38794
neg,NEG-C014046,Cc1noc(Cl)c1CCC(=O)O,train,3,0,1,501416
neg,NEG-C014048,Cc1noc(NC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)c1C,train,5,0,1,207622
neg,NEG-C014049,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,train,10,0,1,14499
neg,NEG-C014050,Cc1noc([C@H]2C[C@H](CNC(=O)Cc3ccc(F)cc3)[C@H](O)C2)n1,train,8,0,1,179340
neg,NEG-C014051,Cc1noc([C@H]2C[C@H](CNc3cnccn3)[C@H](O)C2)n1,train,8,0,1,47384
neg,NEG-C014053,Cc1noc2nc(-c3ccco3)cc(C(=O)NCc3ccccc3Cn3cncn3)c12,train,5,0,1,329588
neg,NEG-C014054,Cc1noc2nc(C(C)C)cc(C(=O)NCCc3c[nH]c4ccccc34)c12,train,5,0,1,313711
neg,NEG-C014055,Cc1noc2ncc(C(=O)NCC(C)(O)C(=O)O)cc12,train,8,0,1,25603
neg,NEG-C014056,Cc1noc2ncc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc12,train,8,0,1,88554
neg,NEG-C014057,Cc1noc2ncc(S(=O)(=O)NCCC3=CCCCC3)cc12,train,8,0,1,459121
neg,NEG-C014059,Cc1noc2ncn(CC(=O)NCCc3ccccc3Cl)c(=O)c12,train,9,0,1,122804
neg,NEG-C014060,Cc1noc2ncnc(NC(CO)c3ccccc3OC(F)(F)F)c12,train,8,0,1,85847
neg,NEG-C014061,Cc1nocc1C(=O)O,train,3,0,1,427551
neg,NEG-C014062,Cc1nocc1CC(=O)O,train,4,0,1,557602
neg,NEG-C014063,Cc1nocc1NC(=O)NCC(C)(O)c1ccc(F)cc1,train,14,0,1,66032
neg,NEG-C014064,Cc1nonc1NC(=O)C(C)Oc1ccc(C(C)(C)C)cc1,train,13,0,1,145447
neg,NEG-C014065,Cc1nsc(Br)c1C(=O)NC(C)CC(C)O,train,5,0,1,4808
neg,NEG-C014066,Cc1nsc(C)c1C(=O)O,train,5,0,1,430196
neg,NEG-C014067,Cc1nsc(N2CCCCC2CNS(C)(=O)=O)n1,train,5,0,1,5891
neg,NEG-C014069,Cc1nsc(NC(=O)N2CCC(c3cnn(C)c3)CC2)c1C#N,train,6,0,1,101382
neg,NEG-C014070,Cc1nsc(NC2CC2)c1C(=O)O,train,5,0,1,435095
neg,NEG-C014071,Cc1nsc2ncc(C(=O)N3CCC(C(=O)O)C3)cc12,train,5,0,1,40451
neg,NEG-C014075,Cc1oc(-c2[nH]ncc2C(=O)N(C)C)cc1S(=O)(=O)NCCCN(C)C,train,8,0,1,153862
neg,NEG-C014076,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,train,8,0,1,545978
neg,NEG-C014077,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCc1cc(F)ccc1F,train,8,0,1,281681
neg,NEG-C014079,Cc1oc(-c2ccc(NC(=O)CC(C)(C)C)cc2)nc1Cn1cccn1,train,8,0,1,293150
neg,NEG-C014080,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cccc(C#N)c1,train,5,0,1,276628
neg,NEG-C014081,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1,train,5,0,1,524186
neg,NEG-C014082,Cc1oc(-c2cccs2)nc1CC(=O)N1CCC(O)(C(N)=O)CC1,train,5,0,1,139253
neg,NEG-C014083,Cc1oc(-c2cccs2)nc1CSc1ncnc2nc[nH]c12,train,5,0,1,56806
neg,NEG-C014084,Cc1oc(-c2ccn[nH]2)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1,train,8,0,1,56187
neg,NEG-C014087,Cc1oc(=O)oc1COC(=O)C1=C([C@H]2CCCO2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12,train,5,0,1,178230
neg,NEG-C014088,Cc1oc(=O)oc1COC(=O)C1=C([C@H]2CCCO2)S[C@H]2[C@H]([C@H](C)O)C(=O)N12,train,5,0,1,178246
neg,NEG-C014091,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1,train,8,0,1,464118
neg,NEG-C014092,Cc1oc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N(C)c1ccccc1,train,8,0,1,249597
neg,NEG-C014093,Cc1oc(C(=O)O)cc1S(=O)(=O)N(C)c1cccc2cccnc12,train,5,0,1,121288
neg,NEG-C014094,Cc1oc(C(=O)O)cc1S(=O)(=O)N1CCCC1,train,5,0,1,4159
neg,NEG-C014095,Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-n1ccnn1,train,5,0,1,509206
neg,NEG-C014096,Cc1oc(C(C)C)cc1C(=O)N(C)Cc1ncn[nH]1,train,8,0,1,49217
neg,NEG-C014098,Cc1oc(C)c(S(=O)(=O)NCc2ccsc2)c1C(=O)O,train,8,0,1,505645
neg,NEG-C014100,Cc1oc(CNS(=O)(=O)CC2CCCO2)cc1C(=O)O,train,8,0,1,31099
neg,NEG-C014101,Cc1oc(NC(=O)CS(=O)(=O)c2ccccc2)c(C#N)c1C,train,8,0,1,88094
neg,NEG-C014102,Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C,train,8,0,1,391161
neg,NEG-C014103,Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](CC(C)C)C(=O)O)c(C)c3cc2c1-c1ccccc1,train,8,0,1,392125
neg,NEG-C014105,Cc1oc2ccccc2c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1,train,5,0,1,190536
neg,NEG-C014106,Cc1oc2nc3c(c(NC(=O)CN4CCCC4=O)c2c1C)CCCC3,train,4,0,1,262055
neg,NEG-C014107,Cc1oc2nc[nH]c(=O)c2c1C(=O)NC(C)C(=O)O,train,8,0,1,11863
neg,NEG-C014108,Cc1occ(C(F)(F)F)c1C(=O)NCC1(C(=O)O)CC1,train,8,0,1,23640
neg,NEG-C014109,Cc1occc(=O)c1O[C@@H]1O[C@H](COC(=O)CC(C)(O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,232559
neg,NEG-C014110,Cc1occc1-c1nnc2sc(-c3cc(CC(C)C)[nH]n3)nn12,train,8,0,1,94566
neg,NEG-C014112,Cc1occc1C(=O)NC1(C(=O)O)CCCC1,train,7,0,1,450257
neg,NEG-C014113,Cc1occc1C(=O)NC1CCCCCC1C(=O)O,train,8,0,1,74647
neg,NEG-C014114,Cc1occc1C(=O)NCCCCNC(=O)c1ccoc1C,train,5,0,1,142827
neg,NEG-C014115,Cc1occc1C(=O)NNC(=O)COc1ccc2ccccc2c1,train,8,0,1,204399
neg,NEG-C014116,Cc1occc1C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1,train,4,0,1,179906
neg,NEG-C014117,Cc1occc1C(=O)NNC(=O)c1ccccc1I,train,5,0,1,37113
neg,NEG-C014119,Cc1ocnc1CNc1ncnc2sc(-c3ccccc3)cc12,train,5,0,1,160120
neg,NEG-C014120,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,train,9,0,1,242542
neg,NEG-C014121,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nn1cnnc1,train,8,0,1,54630
neg,NEG-C014122,Cc1onc(-c2c(Cl)cccc2Cl)c1CNc1cccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)c1,train,4,0,1,405245
neg,NEG-C014123,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,train,13,0,1,478066
neg,NEG-C014124,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)O,train,8,0,1,19565
neg,NEG-C014126,Cc1onc(-c2cccc(Cl)c2)c1C(=O)O,train,5,0,1,448612
neg,NEG-C014127,Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,train,8,0,1,121098
neg,NEG-C014128,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccncc1,train,8,0,1,159959
neg,NEG-C014129,Cc1onc(-c2ccccc2)c1C(=O)NCCCn1ccnc1,train,8,0,1,172116
neg,NEG-C014131,Cc1onc(-c2ccccc2)c1C(=O)NNC(=O)NC1CCCCC1,train,5,0,1,225802
neg,NEG-C014132,Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,train,21,0,1,249751
neg,NEG-C014134,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccncc1,train,8,0,1,119297
neg,NEG-C014136,Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(C(C)C)s1,train,8,0,1,128010
neg,NEG-C014138,Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,train,13,0,1,244945
neg,NEG-C014140,Cc1onc(-c2ccccc2Cl)c1C(=O)O,train,5,0,1,448622
neg,NEG-C014142,Cc1onc(C2CC2)c1C(=O)O,train,5,0,1,438950
neg,NEG-C014144,Cc1onc(N)c1S(=O)(=O)NC(=O)C1CC1(Cl)Cl,train,8,0,1,502380
neg,NEG-C014145,Cc1onc(N)c1S(=O)(=O)NC1CCCC1(C)C,train,5,0,1,18707
neg,NEG-C014146,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,train,8,0,1,508779
neg,NEG-C014148,Cc1oncc1C(=O)NCC1(c2cccs2)CCOCC1,train,8,0,1,99250
neg,NEG-C014149,Cc1oncc1C(=O)NCCc1ccc(-c2cnn(C)c2)s1,train,5,0,1,94087
neg,NEG-C014150,Cc1oncc1C(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,train,5,0,1,215042
neg,NEG-C014151,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,train,16,0,1,35081
neg,NEG-C014152,Cc1oncc1C(=O)Nc1ccc(I)cc1,train,8,0,1,20799
neg,NEG-C014155,Cc1oncc1CNC(=O)c1ccc(Oc2ccccc2)cc1,train,5,0,1,204121
neg,NEG-C014158,Cc1sc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)NCC(C)c1ccccc1,train,8,0,1,206127
neg,NEG-C014160,Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O,train,5,0,1,507422
neg,NEG-C014161,Cc1sc(-c2ccn[nH]2)cc1NC(=O)CCc1ccccc1,train,16,0,2,168300
neg,NEG-C014162,Cc1sc(-c2ccn[nH]2)cc1NC(=O)c1cccc(N(C)C)c1,train,8,0,1,172853
neg,NEG-C014163,Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)NCc1cccnc1,train,5,0,1,215193
neg,NEG-C014166,Cc1sc(C(=O)O)cc1Br,train,10,0,1,429528
neg,NEG-C014168,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1,train,4,0,1,550161
neg,NEG-C014169,Cc1sc(CCNC(=O)c2ccc(C(F)(F)F)nc2)nc1-c1ccccc1,train,8,0,1,241304
neg,NEG-C014170,Cc1sc(CN(C)C)c2c1C(=O)c1ccccc1CS2,train,4,0,1,133014
neg,NEG-C014171,Cc1sc(NC(=O)C2CC2)nc1-c1ccc2c(c1)N(C)C(=O)CO2,train,5,0,1,167962
neg,NEG-C014172,Cc1sc(NC(=O)COc2ccc(Cl)cc2)nc1-c1ccc2c(c1)NC(=O)C(C)O2,train,5,0,1,304907
neg,NEG-C014174,Cc1sc(NC(=O)COc2ccccc2)c(C(N)=O)c1C,train,3,0,1,93427
neg,NEG-C014175,Cc1sc(NC(=O)CSc2ccc(Cl)cc2)c(C#N)c1C,train,8,0,1,85283
neg,NEG-C014176,Cc1sc(NC(=O)CSc2nnc3sc4ccccc4n23)c(C#N)c1C,train,8,0,1,158227
neg,NEG-C014177,Cc1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(C(=O)OC(C)C)c1C,train,5,0,1,179027
neg,NEG-C014178,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,train,8,0,1,453789
neg,NEG-C014179,Cc1sc(NC(=O)c2ccc(Cl)cc2Cl)c(C#N)c1C,train,8,0,1,55146
neg,NEG-C014180,Cc1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C,train,8,0,1,84071
neg,NEG-C014181,Cc1sc(NC(=O)c2ccccc2)c(C(=O)N2CCOCC2)c1C,train,4,0,1,217645
neg,NEG-C014182,Cc1sc(NC(=O)c2cccnc2Cl)nc1-c1ccccc1,train,8,0,1,117155
neg,NEG-C014183,Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2,train,3,0,1,537298
neg,NEG-C014184,Cc1sc(NC(=S)NC(=O)C2CCCCC2)c(C(N)=O)c1C,train,8,0,1,108514
neg,NEG-C014185,Cc1sc(NC(=S)NC(=O)CC(C)C)c(C(N)=O)c1C,train,8,0,1,50068
neg,NEG-C014186,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C,train,8,0,1,456288
neg,NEG-C014187,Cc1sc(NC(=S)NC(=O)c2ccco2)c(C(N)=O)c1C,train,13,0,2,40461
neg,NEG-C014188,Cc1sc(NC(=S)Nc2ccc(F)cc2)c(C(N)=O)c1C,train,8,0,1,61325
neg,NEG-C014189,Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C,train,16,0,2,453130
neg,NEG-C014191,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCC(=O)NCc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2,train,4,0,1,418786
neg,NEG-C014194,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2,train,5,0,1,374271
neg,NEG-C014195,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2,train,8,0,1,422825
neg,NEG-C014197,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)C(=O)N2,train,5,0,1,315064
neg,NEG-C014198,Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C,train,3,0,1,539992
neg,NEG-C014199,Cc1sc2nc(C)n(NC(=O)c3ccc(COCC(F)(F)F)cc3)c(=O)c2c1C,train,8,0,1,245227
neg,NEG-C014201,Cc1sc2nc(CNc3ccc(F)cc3)[nH]c(=O)c2c1C,train,8,0,1,87730
neg,NEG-C014202,Cc1sc2nc(CNc3ccccc3Cl)[nH]c(=O)c2c1C,train,5,0,1,87007
neg,NEG-C014203,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C,train,8,0,1,456572
neg,NEG-C014204,Cc1sc2nc(CSC(C)C(=O)NCCN3CCCC(C)C3)[nH]c(=O)c2c1C,train,8,0,1,301130
neg,NEG-C014205,Cc1sc2nc(SCC(=O)N3CCCC3)[nH]c(=O)c2c1C,train,8,0,1,68912
neg,NEG-C014206,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C,train,5,0,1,455267
neg,NEG-C014207,Cc1sc2nc(SCC(=O)NCc3ccco3)[nH]c(=O)c2c1C,train,8,0,1,90803
neg,NEG-C014208,Cc1sc2nc(SCCCC(=O)NCCO)[nH]c(=O)c2c1C,train,8,0,1,73790
neg,NEG-C014209,Cc1sc2ncnc(NC(C)C(=O)O)c2c1C,train,8,0,1,14445
neg,NEG-C014210,Cc1sc2ncnc(NCc3nccn3C(F)F)c2c1C,train,5,0,1,39722
neg,NEG-C014211,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C,train,4,0,1,507525
neg,NEG-C014214,Clc1cc(Br)ccc1-c1ccc(CNc2ncn[nH]2)o1,train,5,0,1,35620
neg,NEG-C014217,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,train,5,0,1,471891
neg,NEG-C014218,Clc1ccc(-n2nnnc2-c2cnoc2-c2cccs2)cc1,train,10,0,2,80206
neg,NEG-C014220,Clc1ccc(CNc2cc(-n3ccnc3)ncn2)c(Cl)c1,train,5,0,2,56052
neg,NEG-C014222,Clc1ccc(COc2ccc(CNc3nn[nH]n3)cc2)cc1,train,8,0,1,87062
neg,NEG-C014223,Clc1ccc(COc2cccc(CNc3ncn[nH]3)c2)c(Cl)c1,train,7,0,1,119799
neg,NEG-C014224,Clc1ccc(Cl)c(-c2ccc(CNc3nn[nH]n3)o2)c1,train,8,0,1,34932
neg,NEG-C014225,Clc1ccc(N2CCC(Nc3cnccn3)C2)cc1Cl,train,5,0,1,60256
neg,NEG-C014227,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl,train,5,0,1,489275
neg,NEG-C014229,Clc1ccc(OCCSCc2nc3ccccc3[nH]2)cc1,train,5,0,1,122596
neg,NEG-C014234,Clc1ccc2nc(-c3cccc(Br)c3)[nH]c2c1,train,14,0,2,54081
neg,NEG-C014235,Clc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1,train,4,0,1,116962
neg,NEG-C014236,Clc1ccc2oc(Cc3nc4cc(Cl)ccc4o3)nc2c1,train,5,0,1,515456
neg,NEG-C014237,Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1,train,5,0,1,157495
neg,NEG-C014239,Clc1cccc(CN=C2Nc3ccccc3NC23CCNCC3)c1,train,5,0,1,254909
neg,NEG-C014240,Clc1cccc(COc2ccccc2CNc2ncn[nH]2)c1,train,8,0,1,122701
neg,NEG-C014241,Clc1cccc(Cl)c1CNc1ccc(CNc2ncn[nH]2)cc1,train,5,0,1,122382
neg,NEG-C014244,Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1,train,5,0,1,273952
neg,NEG-C014245,Clc1cccc2c(-c3nnnn3-c3ccc4ccccc4c3)c[nH]c12,train,16,0,2,238646
neg,NEG-C014246,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,train,8,0,1,460688
neg,NEG-C014247,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,train,8,0,1,461200
neg,NEG-C014248,Clc1cnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)c(Cl)c1,train,5,0,1,24926
neg,NEG-C014249,Clc1ncoc1-c1c[nH]c2ccccc12,train,5,0,1,19573
neg,NEG-C014252,Cn1c(-c2ccn[nH]2)nnc1N1CCC(N2CCCS2(=O)=O)CC1,train,4,0,1,77457
neg,NEG-C014253,Cn1c(-c2n[nH]c(=O)c3ccccc23)nnc1N1CCC(c2ccc(C(F)(F)F)cc2)C1,train,5,0,1,330221
neg,NEG-C014254,Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)N3CCC(C(=O)Nc4cccc(F)c4)CC3)nc21,train,8,0,1,315413
neg,NEG-C014255,Cn1c(=O)[nH]c(=O)c2[nH]cnc21,train,5,0,1,429925
neg,NEG-C014256,Cn1c(=O)[nH]c(=O)c2c(C3C(=O)Nc4ccccc43)c(-c3ccc4ccccc4c3)[nH]c21,train,4,0,1,373351
neg,NEG-C014257,Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(Br)cc3)nnc1n2Cc1ccc(F)cc1,train,5,0,1,273879
neg,NEG-C014258,Cn1c(=O)[nH]c(=O)c2c1nc(SCCc1ccccc1)n2CC(O)COc1ccccc1,train,8,0,1,353928
neg,NEG-C014260,Cn1c(=O)[nH]c(=O)c2cc(S(=O)(=O)NCC(F)(F)F)cnc21,train,8,0,1,9005
neg,NEG-C014262,Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O,train,5,0,1,510206
neg,NEG-C014263,Cn1c(=O)[nH]c2cc(C(=O)N3CCC(Oc4ccccc4Cl)C3)ccc21,train,5,0,1,244894
neg,NEG-C014266,Cn1c(=O)[nH]c2ccc(C(=O)N3CCS(=O)(=O)C4(CCCCC4)C3)cc21,train,7,0,1,228627
neg,NEG-C014267,Cn1c(=O)[nH]c2ccc(C(=O)NC3CCN(C(=O)C4CCCCC4)C3)cc21,train,6,0,1,296885
neg,NEG-C014268,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21,train,8,0,1,486980
neg,NEG-C014269,Cn1c(=O)[nH]c2ccc(C(=O)NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)cc21,train,8,0,1,364154
neg,NEG-C014271,Cn1c(=O)[nH]c2nc[nH]c2c1=O,train,8,0,1,429930
neg,NEG-C014272,Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NC4(C(F)F)CC4)c3)cc21,train,7,0,1,203507
neg,NEG-C014273,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,train,8,0,1,504459
neg,NEG-C014274,Cn1c(=O)[nH]cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1=O,train,5,0,1,135679
neg,NEG-C014275,Cn1c(=O)c(-c2nc3ccc(N4CCOCC4)cc3[nH]2)c(Cl)c2cc(Cl)ccc21,train,1,0,1,304739
neg,NEG-C014277,Cn1c(=O)c(C(=O)c2ccc(S(C)(=O)=O)c(Cl)c2Cl)c(O)c2ccccc21,train,2,0,1,198678
neg,NEG-C014278,Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21,train,5,0,1,161554
neg,NEG-C014279,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21,train,16,0,1,251637
neg,NEG-C014280,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,train,7,0,1,515527
neg,NEG-C014281,Cn1c(=O)c(Sc2ccccc2C(=O)O)c(O)c2ccccc21,train,8,0,1,158316
neg,NEG-C014282,Cn1c(=O)c([S+]([O-])C2CCCCC2)c(O)c2ccccc21,train,9,0,1,140698
neg,NEG-C014283,Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O,train,5,0,1,433975
neg,NEG-C014284,Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,train,13,0,1,433104
neg,NEG-C014285,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O,train,6,0,1,507760
neg,NEG-C014286,Cn1c(=O)c2[nH]c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2n(C)c1=O,train,4,0,1,379159
neg,NEG-C014287,Cn1c(=O)c2[nH]c(CN3CCc4ccccc4C3)nc2n(C)c1=O,train,4,0,1,177335
neg,NEG-C014289,Cn1c(=O)c2c(=O)c(Cc3ccccc3)c(O)[nH]c2n(C)c1=O,train,6,0,1,124383
neg,NEG-C014290,Cn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(CC(C)(C)C)nc2n(C)c1=O,train,5,0,1,295681
neg,NEG-C014293,Cn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O,train,3,0,1,242600
neg,NEG-C014294,Cn1c(=O)c2c(nc(Nc3cccc(Cl)c3)n2C)n(C)c1=O,train,8,0,1,60524
neg,NEG-C014295,Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2cccc(O)c2)c1=O,train,5,0,1,165384
neg,NEG-C014296,Cn1c(=O)c2c(ncn2CC(=O)NCc2ccsc2)n(C)c1=O,train,5,0,1,64555
neg,NEG-C014298,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccncc2)n(C)c1=O,train,9,0,1,62139
neg,NEG-C014299,Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(CC(C)(C)C)s2)n(C)c1=O,train,8,0,1,147016
neg,NEG-C014300,Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,train,10,0,1,439692
neg,NEG-C014302,Cn1c(=O)c2cc(C(=O)NC3CCCCCC3)sc2n(C)c1=O,train,5,0,1,145827
neg,NEG-C014303,Cn1c(=O)c2cc(C(=O)NC3CCN(c4ccc(F)cc4F)C3)cnc2n(C)c1=O,train,8,0,1,279517
neg,NEG-C014304,Cn1c(=O)c2cc(C(=O)NCc3ccccc3)n(CC3CCCO3)c2n(C)c1=O,train,4,0,1,318612
neg,NEG-C014305,Cn1c(=O)c2cc(C(=O)NCc3cccnc3)sc2n(C)c1=O,train,8,0,1,88483
neg,NEG-C014307,Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)n(Cc3ccccc3)c2n(C)c1=O,train,5,0,1,364063
neg,NEG-C014308,Cn1c(=O)c2cc(NC(=O)CCC3CCNC3)cnc2n(C)c1=O,train,8,0,1,146710
neg,NEG-C014309,Cn1c(=O)c2nc(CCC(=O)NC3CCCCC3)c(=O)[nH]c2n(C)c1=O,train,6,0,1,191562
neg,NEG-C014310,Cn1c(=O)c2nc(Sc3ccccc3C(=O)O)n(C)c2n(C)c1=O,train,4,0,1,88572
neg,NEG-C014311,Cn1c(=O)cc(C(=O)Nc2ccc(C(N)=O)cc2)c2ccccc21,train,8,0,1,202085
neg,NEG-C014312,Cn1c(=O)cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,train,4,0,1,478008
neg,NEG-C014313,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O,train,4,0,1,513984
neg,NEG-C014314,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,train,5,0,1,450165
neg,NEG-C014315,Cn1c(=O)ccc2ccc(NC(=O)NC3(C)CCCc4ccccc43)cc21,train,8,0,1,335888
neg,NEG-C014316,Cn1c(=O)ccc2ccc(NC(=O)NC3CC3)cc21,train,8,0,1,63919
neg,NEG-C014317,Cn1c(=O)ccc2ccc(NC(=O)NCCN3CCc4ccccc43)cc21,train,5,0,1,313615
neg,NEG-C014318,Cn1c(=O)n(C)c2cc(CNc3ccc(Cl)c(C(=O)O)c3)ccc21,train,3,0,1,163434
neg,NEG-C014319,Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)O)ccc21,train,5,0,1,69474
neg,NEG-C014323,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21,train,8,0,1,468348
neg,NEG-C014324,Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21,train,8,0,1,347623
neg,NEG-C014326,Cn1c(=O)oc2cc(S(=O)(=O)Nc3ccccc3C(=O)O)ccc21,train,5,0,1,84220
neg,NEG-C014327,Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21,train,8,0,1,353817
neg,NEG-C014328,Cn1c(=O)sc2cc(S(=O)(=O)NC3CCCC3)ccc21,train,5,0,1,45550
neg,NEG-C014330,Cn1c(C(=O)N2CCC(C(=O)O)C2)cc2cc(C(F)(F)F)ccc21,train,8,0,1,123114
neg,NEG-C014331,Cn1c(C(=O)N2CCCC(C(=O)O)C2)cc(=O)c2ccccc21,train,5,0,1,171575
neg,NEG-C014332,Cn1c(C(=O)N2CCN(c3ccncc3)CC2)c[nH]c1=O,train,8,0,1,69676
neg,NEG-C014334,Cn1c(C(=O)NCCNC(=O)c2c(-n3cnnn3)sc3c2CCC3)cc2ccccc21,train,4,0,1,311821
neg,NEG-C014335,Cn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2ccccc21,train,5,0,1,246253
neg,NEG-C014336,Cn1c(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)cccc1=O,train,8,0,1,167582
neg,NEG-C014337,Cn1c(C(=O)Nc2ccccc2F)cc2c(=O)oc3ccccc3c21,train,5,0,1,238931
neg,NEG-C014338,Cn1c(C(=O)O)c(Cl)c2ccccc21,train,4,0,1,7696
neg,NEG-C014339,Cn1c(C(=O)O)c[nH]c1=O,train,8,0,1,427607
neg,NEG-C014340,Cn1c(C(=O)O)cc(=O)c2ccccc21,train,5,0,1,21035
neg,NEG-C014343,Cn1c(C(=O)O)cc2ccccc21,train,2,0,1,9638
neg,NEG-C014344,Cn1c(C(=O)O)cc2ccccc2c1=O,train,8,0,1,21088
neg,NEG-C014345,Cn1c(C(=O)O)cccc1=O,train,5,0,1,433379
neg,NEG-C014347,Cn1c(C(F)(F)F)nc2cncc(C(=O)O)c21,train,8,0,1,444059
neg,NEG-C014348,Cn1c(C(F)(F)F)nn(CC(=O)NCc2ccc(F)cc2)c1=O,train,5,0,1,38240
neg,NEG-C014349,Cn1c(C(F)(F)F)nn(CC(=O)Nc2cc(F)ccc2F)c1=O,train,5,0,1,35207
neg,NEG-C014351,Cn1c(CCC(=O)O)nc(=O)c2ccccc21,train,8,0,1,24284
neg,NEG-C014353,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,train,11,0,1,144710
neg,NEG-C014357,Cn1c(CN2CCC(C3(C)NC(=O)NC3=O)CC2)nnc1-c1ccc(Cl)cc1,train,8,0,1,261399
neg,NEG-C014358,Cn1c(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc21,train,8,0,1,337214
neg,NEG-C014359,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21,train,8,0,1,487019
neg,NEG-C014360,Cn1c(CNC(=O)C2CCC2)nc2c1CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2,train,6,0,1,317075
neg,NEG-C014361,Cn1c(CNC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)nc2ccccc21,train,5,0,1,356053
neg,NEG-C014362,Cn1c(CNC(=O)Cc2noc3ccccc23)nc2ccccc21,train,5,0,1,204567
neg,NEG-C014363,Cn1c(CNC(=O)N2CCC(F)(F)C(CO)C2)nc2cccc(Cl)c21,train,8,0,1,136616
neg,NEG-C014365,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br,train,13,0,1,158378
neg,NEG-C014366,Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O,train,8,0,1,276781
neg,NEG-C014369,Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nncs1,train,5,0,1,62252
neg,NEG-C014370,Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O,train,5,0,1,155964
neg,NEG-C014371,Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,train,3,0,1,16715
neg,NEG-C014372,Cn1c(N)nc2ncc(-c3ccccc3)cc21,train,5,0,1,38783
neg,NEG-C014373,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21,train,2,0,1,460073
neg,NEG-C014374,Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O,train,5,0,1,175078
neg,NEG-C014376,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,train,8,0,1,511581
neg,NEG-C014379,Cn1c(NC(=O)Nc2cccc(Cl)c2)cc(=O)n(C)c1=O,train,8,0,1,39641
neg,NEG-C014382,Cn1c(NCC(C)(F)F)c(C#N)c(=O)n(C)c1=O,train,8,0,1,2465
neg,NEG-C014383,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,train,8,0,1,536548
neg,NEG-C014384,Cn1c(NCc2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O,train,8,0,1,60892
neg,NEG-C014385,Cn1c(NCc2ccccc2)nc2sc3c(c2c1=O)CCCC3,train,6,0,1,214122
neg,NEG-C014387,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,train,7,0,1,506714
neg,NEG-C014391,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1,train,8,0,1,527248
neg,NEG-C014392,Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccnc1,train,4,0,1,118845
neg,NEG-C014393,Cn1c(SCc2ccc(F)cc2)nnc1-c1c[nH]c2ccccc12,train,8,0,1,201932
neg,NEG-C014394,Cn1c(SCc2n[nH]c(=S)o2)nnc1-c1ccccc1,train,13,0,1,22870
neg,NEG-C014395,Cn1c(SCc2nnnn2-c2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1Cl,train,5,0,1,198704
neg,NEG-C014396,Cn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccncc1,train,8,0,1,36276
neg,NEG-C014397,Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2,train,8,0,1,460669
neg,NEG-C014399,Cn1c2c(c3cc(O)ccc31)C(=O)C(Nc1ccc(Cl)cc1)=CC2=O,train,5,0,1,238876
neg,NEG-C014400,Cn1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cc1C#N,train,5,0,1,128864
neg,NEG-C014401,Cn1cc(-c2cc(CNC(=O)Cc3ccc(F)cc3F)ccn2)cn1,train,4,0,1,203458
neg,NEG-C014403,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,train,2,0,1,516902
neg,NEG-C014404,Cn1cc(-c2cc(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3F)ccn2)cn1,train,8,0,1,383385
neg,NEG-C014405,Cn1cc(-c2ccc(C(=O)O)o2)cn1,train,5,0,1,445691
neg,NEG-C014406,Cn1cc(-c2ccc(CNC(=O)Cn3cnc4ccccc43)cn2)cn1,train,9,0,2,247469
neg,NEG-C014408,Cn1cc(-c2ccc(F)c(C(=O)NCC3(C)CCCCC3O)c2)cn1,train,5,0,1,263768
neg,NEG-C014409,Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1,train,5,0,1,504969
neg,NEG-C014410,Cn1cc(-c2ccc(S(=O)(=O)[C@@H]3C[C@@H](C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)cn1,train,8,0,1,374923
neg,NEG-C014411,Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1,train,5,0,1,350190
neg,NEG-C014412,Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1,train,8,0,1,373592
neg,NEG-C014413,Cn1cc(-c2ccc3c(c2)ncn3-c2cc(NS(=O)(=O)C3CC3)cc(-c3ccc(F)cc3F)c2)cn1,train,6,0,1,383371
neg,NEG-C014415,Cn1cc(-c2ccn(CC(=O)O)n2)cn1,train,5,0,1,439604
neg,NEG-C014417,Cn1cc(-c2cn(C(C(=O)NC3CC3)c3ccc(F)cc3)nn2)cn1,train,8,0,1,167027
neg,NEG-C014418,Cn1cc(-c2cn3ccc(C(=O)O)cc3n2)cn1,train,8,0,1,22010
neg,NEG-C014420,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1,train,8,0,1,519144
neg,NEG-C014422,Cn1cc(-c2cncc(CNC(=O)Cc3ccsc3)c2)cn1,train,3,0,1,128619
neg,NEG-C014423,Cn1cc(-c2csc(NC(=O)C3CCOCC3)n2)cn1,train,8,0,1,45963
neg,NEG-C014424,Cn1cc(-c2ncc(C(=O)O)s2)cn1,train,4,0,1,438173
neg,NEG-C014425,Cn1cc(-c2ncccc2C(=O)O)cn1,train,5,0,1,9271
neg,NEG-C014426,Cn1cc(-c2ncccc2CNC(=O)CCC(=O)c2ccccc2)cn1,train,8,0,1,283094
neg,NEG-C014428,Cn1cc(-c2nn(C)cc2C(=O)Nc2ccc(F)c(C3CC3)c2)cn1,train,8,0,1,209700
neg,NEG-C014429,Cn1cc(-c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)cn1,train,8,0,1,54532
neg,NEG-C014431,Cn1cc(-n2cc(C(=O)O)ccc2=O)cn1,train,8,0,1,9540
neg,NEG-C014433,Cn1cc(/C=N/NC(=O)C(O)c2ccccc2)c2ccccc21,train,12,0,1,206830
neg,NEG-C014434,Cn1cc(/C=N/NC(=O)COc2ccccc2C#N)c2ccccc21,train,5,0,1,242017
neg,NEG-C014435,Cn1cc(/C=N/NC(=O)c2cccc3cc[nH]c23)c2ccccc21,train,5,0,1,241942
neg,NEG-C014436,Cn1cc(Br)c(C(=O)Nc2sc(Cc3ccccc3)cc2C(N)=O)n1,train,5,0,1,466030
neg,NEG-C014438,Cn1cc(C#N)c(NC(=O)C2CCc3ccccc3C2)n1,train,3,0,1,127829
neg,NEG-C014439,Cn1cc(C(=O)N2CCCC2c2nc3ccccc3[nH]2)c2ccccc21,train,8,0,1,308912
neg,NEG-C014440,Cn1cc(C(=O)NC2(C(=O)O)CC2)c2ccccc21,train,5,0,1,61577
neg,NEG-C014441,Cn1cc(C(=O)NC2CCC(C(=O)O)CC2)c(-c2ccco2)n1,train,8,0,1,139050
neg,NEG-C014442,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21,train,6,0,1,478710
neg,NEG-C014443,Cn1cc(C(=O)NC2CCN(CC(F)(F)F)CC2)ccc1=O,train,5,0,1,71054
neg,NEG-C014445,Cn1cc(C(=O)NCC2(C(O)c3ccccc3)CC2)c(-c2cccnc2)n1,train,5,0,1,313578
neg,NEG-C014446,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,train,8,0,1,543196
neg,NEG-C014447,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,train,5,0,1,461415
neg,NEG-C014448,Cn1cc(C(=O)NCCn2cc(-c3ccc(C(=O)O)cn3)nn2)cn1,train,8,0,1,91428
neg,NEG-C014449,Cn1cc(C(=O)NS(=O)(=O)CC2CCCCO2)ccc1=O,train,8,0,1,49076
neg,NEG-C014451,Cn1cc(C(=O)N[C@H](CC(N)=O)c2ccccc2)c2cc(F)ccc21,train,5,0,1,245604
neg,NEG-C014452,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O,train,8,0,1,477993
neg,NEG-C014454,Cn1cc(C(=O)Nc2ccncc2)c(-c2ccccc2Cl)n1,train,5,0,1,118721
neg,NEG-C014456,Cn1cc(C(=O)Nc2cnn(CCN3CCOCC3)c2)c(C(C)(C)C)n1,train,5,0,1,237118
neg,NEG-C014457,Cn1cc(C(=O)Nc2cnn(Cc3ccccc3)c2)c(C2CCCCC2)n1,train,8,0,1,320414
neg,NEG-C014458,Cn1cc(C(=O)O)[nH]c1=O,train,4,0,1,427603
neg,NEG-C014459,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,train,5,0,1,451016
neg,NEG-C014460,Cn1cc(C(=O)O)c(C(F)(F)F)n1,train,5,0,1,429590
neg,NEG-C014462,Cn1cc(C(=O)O)c(C2CCCN(S(=O)(=O)c3ccoc3)C2)n1,train,8,0,1,69466
neg,NEG-C014463,Cn1cc(C(=O)O)c2c(c1=O)CCCC2,train,8,0,1,14865
neg,NEG-C014464,Cn1cc(C(=O)O)c2ccccc2c1=O,train,5,0,1,21067
neg,NEG-C014465,Cn1cc(C(=O)O)ccc1=O,train,10,0,1,433394
neg,NEG-C014466,Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21,train,6,0,1,167106
neg,NEG-C014467,Cn1cc(C(CO)Nc2nc(-c3cnccn3)nc3sc4c(c23)CCCC4)cn1,train,5,0,1,285580
neg,NEG-C014469,Cn1cc(C(F)F)c(CNS(=O)(=O)CCc2ccc(F)cc2)n1,train,5,0,1,65777
neg,NEG-C014470,Cn1cc(C(N)=O)cc1C(=O)NC[C@@H]1C[C@H]1c1ccccc1,train,5,0,1,175285
neg,NEG-C014471,Cn1cc(C(O)C(=O)O)cn1,train,8,0,1,430722
neg,NEG-C014472,Cn1cc(C(O)CNC(=O)c2cccc(Cl)c2)c2ccccc21,train,5,0,1,528443
neg,NEG-C014475,Cn1cc(C2CC(C(=O)O)CN(C(=O)c3ccncc3)C2)cn1,train,5,0,1,135674
neg,NEG-C014476,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,train,7,0,1,514308
neg,NEG-C014477,Cn1cc(CC(=O)NC2(C(N)=O)CCCCC2)cn1,train,5,0,1,51356
neg,NEG-C014479,Cn1cc(CC(O)C(=O)O)cn1,train,5,0,1,557998
neg,NEG-C014480,Cn1cc(CC2CCN(C(=O)c3cc(=O)[nH]c(C4CC4)n3)C2)cn1,train,5,0,1,184546
neg,NEG-C014481,Cn1cc(CCC(=O)O)nn1,train,2,0,1,430967
neg,NEG-C014483,Cn1cc(CCNC(=O)CCc2c(-c3ccccc3)[nH]c3ccc(F)cc23)cn1,train,8,0,1,352123
neg,NEG-C014484,Cn1cc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21,train,8,0,1,307017
neg,NEG-C014485,Cn1cc(CCNC(=O)c2cc(Br)cnc2C2CC2)cn1,train,1,0,1,458097
neg,NEG-C014487,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,train,5,0,1,510068
neg,NEG-C014488,Cn1cc(CNC(=O)Nc2cnc(C(C)(C)C)nc2)cn1,train,6,0,1,76054
neg,NEG-C014490,Cn1cc(Cl)c(C(=O)NNC(=S)Nc2cccc(Cl)c2)n1,train,8,0,1,22197
neg,NEG-C014492,Cn1cc(Cl)cc1C(=O)NC1(C(=O)O)CCSC1,train,8,0,1,14064
neg,NEG-C014494,Cn1cc(N2CC(C(=O)O)CC2=O)cn1,train,8,0,1,440165
neg,NEG-C014495,Cn1cc(N2CC(C(=O)O)CCC2=O)cn1,train,8,0,1,3273
neg,NEG-C014497,Cn1cc(NC(=O)C2(c3ccc(F)cc3F)CCOCC2)cn1,train,5,0,1,130028
neg,NEG-C014498,Cn1cc(NC(=O)CCCc2nc(=O)c3ccccc3[nH]2)cn1,train,8,0,1,131801
neg,NEG-C014499,Cn1cc(NC(=O)N2CCCC(CS(C)(=O)=O)C2)c(C2CCCCC2)n1,train,5,0,1,237856
neg,NEG-C014501,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,train,5,0,1,461253
neg,NEG-C014502,Cn1cc(NC(=O)c2ccc3nncn3c2)c(C(F)(F)F)n1,train,8,0,1,35149
neg,NEG-C014503,Cn1cc(NC(=O)c2cccc(C3CCOC3)c2)cn1,train,5,0,1,96061
neg,NEG-C014504,Cn1cc(OC2(C(=O)O)CC2)cn1,train,5,0,1,501501
neg,NEG-C014505,Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)NCc1ccco1,train,8,0,1,243497
neg,NEG-C014506,Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)Nc1nc2ccccc2s1,train,5,0,1,303559
neg,NEG-C014507,Cn1cc(Oc2ccccc2C(=O)Nc2ccc3c(c2)CC(=O)N3)cn1,train,5,0,1,242098
neg,NEG-C014508,Cn1cc(S(=O)(=O)N(CC(=O)O)CC2CC2)cn1,train,8,0,1,503106
neg,NEG-C014509,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O,train,8,0,1,4497
neg,NEG-C014510,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC1CCCCC1,train,5,0,1,196558
neg,NEG-C014511,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc2c(c1)OCO2,train,8,0,1,221727
neg,NEG-C014512,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1,train,8,0,1,183749
neg,NEG-C014514,Cn1cc(S(=O)(=O)N2CCCCC2C(=O)O)c(C2CCCC2)n1,train,7,0,1,112594
neg,NEG-C014515,Cn1cc(S(=O)(=O)N2CCCc3ccccc32)cc1C(=O)O,train,8,0,1,93696
neg,NEG-C014516,Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NS(=O)(=O)N1CCc2ccccc21,train,4,0,1,226088
neg,NEG-C014517,Cn1cc(S(=O)(=O)NC(=O)CCCC2CCCC2)c2ccccc21,train,8,0,1,230883
neg,NEG-C014519,Cn1cc(S(=O)(=O)NCC(Cc2cccc(Cl)c2)C(=O)O)cn1,train,8,0,1,65313
neg,NEG-C014520,Cn1cc(S(=O)(=O)NCC2(C(=O)O)CCCC2)cn1,train,5,0,1,17989
neg,NEG-C014521,Cn1cc(S(=O)(=O)NCC2(N3CCOCC3)CCC2)cn1,train,16,0,1,53113
neg,NEG-C014522,Cn1cc(S(=O)(=O)NCC2(c3cccs3)CCOCC2)cn1,train,5,0,1,73779
neg,NEG-C014524,Cn1cc(S(=O)(=O)Nc2ccc(C(=O)O)cc2F)cn1,train,5,0,1,10467
neg,NEG-C014525,Cn1cc(S(=O)(=O)Nc2ccc(N3CCCCC3=O)cc2)cn1,train,5,0,1,100918
neg,NEG-C014527,Cn1cc(S(=O)(=O)Nc2ccccc2)cc1C(=O)O,train,5,0,1,24542
neg,NEG-C014530,Cn1cc(S(=O)(=O)[C@@](C)(F)C2CCN(C(=O)Nc3ccon3)CC2)c(C(F)F)n1,train,8,0,1,141808
neg,NEG-C014531,Cn1cc([C@@H]2OCCC[C@H]2C(=O)O)nn1,train,8,0,1,441755
neg,NEG-C014534,Cn1ccc(-c2[nH]ncc2C(=O)NC2CC23CCCCC3)n1,train,5,0,1,146234
neg,NEG-C014535,Cn1ccc(-c2cc(C(=O)NC3CCCN(c4cccc(F)c4)C3)[nH]n2)c1,train,5,0,1,286548
neg,NEG-C014537,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1,train,6,0,1,548493
neg,NEG-C014538,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1,train,1,0,1,459374
neg,NEG-C014539,Cn1ccc(-c2nc3ccccc3n2CC(=O)O)n1,train,8,0,1,38825
neg,NEG-C014541,Cn1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1=O,train,8,0,1,45641
neg,NEG-C014542,Cn1ccc(C(=O)N2CCCCC2C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1=O,train,8,0,1,334703
neg,NEG-C014545,Cn1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)CC(=O)N3)n1,train,8,0,1,143821
neg,NEG-C014546,Cn1ccc(N2CC(C(=O)O)CC2=O)n1,train,5,0,1,440181
neg,NEG-C014547,Cn1ccc(N2CCCC(NC(=O)NC(CO)Cc3ccc(F)cc3)C2=O)n1,train,4,0,1,263853
neg,NEG-C014548,Cn1ccc(NC(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1,train,4,0,1,35120
neg,NEG-C014549,Cn1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)c(F)c2)n1,train,5,0,1,23725
neg,NEG-C014550,Cn1ccc(NS(=O)(=O)c2cccc(Cl)c2F)n1,train,4,0,1,8794
neg,NEG-C014551,Cn1ccc(Nc2ccc(C(=O)N3CCC(c4ncc[nH]4)CC3)cc2)n1,train,5,0,1,260623
neg,NEG-C014552,Cn1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1,train,8,0,1,17472
neg,NEG-C014553,Cn1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)n1,train,8,0,1,11830
neg,NEG-C014554,Cn1ccc2c(OCC(=O)Nc3ccc(C(F)(F)F)nc3)cccc21,train,8,0,1,159212
neg,NEG-C014555,Cn1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21,train,4,0,1,246258
neg,NEG-C014556,Cn1ccc2cc(NC(=O)CC(c3ccsc3)n3cccc3)ccc21,train,5,0,1,280473
neg,NEG-C014559,Cn1cccc1-c1cc(C(=O)O)[nH]n1,train,4,0,1,446228
neg,NEG-C014562,Cn1cccc1-c1noc(CNC(=O)c2cnn(-c3ccccc3)n2)n1,train,1,0,1,162931
neg,NEG-C014563,Cn1cccc1C(=O)N1CCC(n2c(=O)[nH]c3ccc(F)cc3c2=O)CC1,train,8,0,1,248903
neg,NEG-C014565,Cn1cccc1C(O)CCNC(=O)c1cc(-c2ccccc2)on1,train,3,0,1,213682
neg,NEG-C014567,Cn1cccc1C(O)CNC(=O)C1(c2ccc(Cl)cc2)CCCC1,train,5,0,1,261248
neg,NEG-C014568,Cn1cccc1C(O)CNC(=O)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,62789
neg,NEG-C014569,Cn1cccc1C(O)CNC(=O)c1ccccc1Br,train,8,0,1,62593
neg,NEG-C014570,Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,train,5,0,1,454067
neg,NEG-C014571,Cn1cccc1CNC(=O)CCc1nc(=O)c2ccccc2[nH]1,train,8,0,1,172103
neg,NEG-C014573,Cn1ccnc1-c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1,train,8,0,1,207500
neg,NEG-C014574,Cn1ccnc1-c1cccc(NC(=O)c2cccc3c2OCO3)c1,train,5,0,1,202045
neg,NEG-C014575,Cn1ccnc1C(=O)c1ccc(NC(=O)CCn2cnnn2)cc1,train,15,0,1,91386
neg,NEG-C014578,Cn1ccnc1C1(CNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)NC(=O)NC1=O,train,5,0,1,208983
neg,NEG-C014579,Cn1ccnc1C1(CNC(=O)c2cc3cc[nH]c(=O)c3s2)NC(=O)NC1=O,train,8,0,1,121764
neg,NEG-C014580,Cn1ccnc1C1(CNC(=O)c2ccc(-c3nn[nH]n3)cn2)NC(=O)NC1=O,train,8,0,1,87854
neg,NEG-C014582,Cn1ccnc1C1(CNC(=O)c2ccc(OC3CC3(F)F)cc2)NC(=O)NC1=O,train,8,0,1,206035
neg,NEG-C014584,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1,train,8,0,1,550847
neg,NEG-C014586,Cn1cnc(C(=O)N2CCCC(C)(C(=O)O)C2)c1,train,5,0,1,30277
neg,NEG-C014587,Cn1cnc(C[C@H](N)C(=O)O)c1,train,8,0,1,431337
neg,NEG-C014588,Cn1cnc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4[C@H]4NC(=O)c5ccc(O)cc54)cc32)c1,train,5,0,1,408417
neg,NEG-C014589,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,train,8,0,1,468765
neg,NEG-C014590,Cn1cnc(S(=O)(=O)NC2CCN(c3cccc(OC(F)(F)F)c3)C2=O)c1,train,8,0,1,90002
neg,NEG-C014591,Cn1cnc(S(=O)(=O)NCC(Cc2ccccc2Cl)C(=O)O)c1,train,5,0,1,65321
neg,NEG-C014592,Cn1cnc(S(=O)(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1,train,5,0,1,45937
neg,NEG-C014595,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21,train,19,0,1,160813
neg,NEG-C014597,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21,train,10,0,1,160868
neg,NEG-C014599,Cn1cnc2c(N3CCN(c4ncnc5cc[nH]c45)CC3)ncnc21,train,8,0,1,132413
neg,NEG-C014600,Cn1cnc2cc(C(=O)NS(=O)(=O)CC3CCCCC3)ccc21,train,8,0,1,145666
neg,NEG-C014601,Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21,train,5,0,1,482774
neg,NEG-C014603,Cn1cnc2cccc(C(=O)O)c21,train,5,0,1,445194
neg,NEG-C014604,Cn1cnc2cncc(C(=O)O)c21,train,5,0,1,437965
neg,NEG-C014605,Cn1cncc1-c1cc(F)ccc1C(=O)O,train,5,0,1,504964
neg,NEG-C014608,Cn1cncc1C[C@H](N)C(=O)O,train,8,0,1,431333
neg,NEG-C014609,Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O,train,5,0,1,5380
neg,NEG-C014610,Cn1cncc1C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O,train,5,0,1,193672
neg,NEG-C014611,Cn1cncc1[C@@H]1CN(C(=O)[C@H]2C[C@H]3C=C[C@@H]2CC3)C[C@H]1C(=O)O,train,8,0,1,227985
neg,NEG-C014612,Cn1cncc1[C@@H]1[C@@H](C(=O)O)CCC(=O)N1C1CC1,train,8,0,1,47007
neg,NEG-C014613,Cn1cnnc1-c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1,train,6,0,1,250371
neg,NEG-C014614,Cn1cnnc1-c1cccc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)c1,train,7,0,1,378339
neg,NEG-C014616,Cn1cnnc1-c1cncc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1,train,5,0,1,165677
neg,NEG-C014620,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC#CCN1CCCC1,train,5,0,1,255413
neg,NEG-C014621,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1ccc(-c2cccs2)s1,train,8,0,1,305208
neg,NEG-C014622,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCC(CCO)c1cccs1,train,5,0,1,286488
neg,NEG-C014624,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCn1ccc(-c2ccsc2)n1,train,8,0,1,277696
neg,NEG-C014626,Cn1nc(-c2ccc(F)cc2F)cc1NC(=O)N1CCCC2(CCOCC2)C1,train,6,0,1,291824
neg,NEG-C014627,Cn1nc(-c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)ccc1=O,train,8,0,1,240763
neg,NEG-C014628,Cn1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)ccc1=O,train,6,0,1,240357
neg,NEG-C014629,Cn1nc(-c2cccc(NC(=O)Nc3ccccc3)c2)ccc1=O,train,8,0,1,204637
neg,NEG-C014630,Cn1nc(-c2ccccc2)c2c(NC(=O)[C@H]3C[C@@H]3C(F)F)[nH]nc21,train,7,0,1,122989
neg,NEG-C014631,Cn1nc(-c2ccccc2)c2c(NC(=O)c3cncc(O)c3)[nH]nc21,train,8,0,1,160351
neg,NEG-C014632,Cn1nc(-c2ccccc2)cc1C(=O)N1CC(S(=O)(=O)Cc2ccco2)C1,train,8,0,1,249653
neg,NEG-C014633,Cn1nc(-c2ccccc2)cc1C(=O)O,train,5,0,1,503509
neg,NEG-C014636,Cn1nc(-c2ccccc2NS(=O)(=O)c2ccccc2)ccc1=O,train,6,0,1,162371
neg,NEG-C014639,Cn1nc(-c2cccnc2)cc1C(=O)NC1(C(F)(F)F)CCCCC1,train,8,0,1,174459
neg,NEG-C014641,Cn1nc(-c2cccnc2)cc1CNC(=O)Cn1c(=O)oc2ccccc21,train,8,0,1,244118
neg,NEG-C014642,Cn1nc(-c2cccnc2)cc1CNC(=O)Nc1ccc(C(F)(F)F)cc1,train,7,0,1,203628
neg,NEG-C014644,Cn1nc(-c2cccs2)cc1C(=O)NCCn1nc(C(F)(F)F)ccc1=O,train,4,0,1,120596
neg,NEG-C014646,Cn1nc(-c2cccs2)cc1CNC(=O)c1cc(C2CC2)on1,train,3,0,1,128023
neg,NEG-C014647,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,train,8,0,1,461469
neg,NEG-C014648,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O,train,5,0,1,469249
neg,NEG-C014650,Cn1nc(-c2ccncc2)cc1CNC(=O)Cc1cccs1,train,5,0,1,128673
neg,NEG-C014651,Cn1nc(-c2ccncc2)cc1CNC(=O)c1ccc(Cl)s1,train,8,0,1,85371
neg,NEG-C014653,Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2,train,5,0,1,390809
neg,NEG-C014654,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21,train,5,0,1,454128
neg,NEG-C014656,Cn1nc(C(=O)NCc2cc(-c3ccc(Cl)cc3)on2)ccc1=O,train,13,0,2,118799
neg,NEG-C014658,Cn1nc(C(=O)O)c(Cl)c1C(F)(F)F,train,8,0,1,429428
neg,NEG-C014659,Cn1nc(C(=O)O)c2ccccc2c1=O,train,5,0,1,8370
neg,NEG-C014660,Cn1nc(C(=O)O)cc1C(=O)N1CCC(Cc2ccccc2)C1,train,4,0,1,175420
neg,NEG-C014663,Cn1nc(C(C)(C)C)cc1C(=O)O,train,8,0,1,442338
neg,NEG-C014664,Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccncc2)cc1,train,8,0,1,290495
neg,NEG-C014665,Cn1nc(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1,train,6,0,1,73451
neg,NEG-C014666,Cn1nc(C(F)(F)F)c(/C=C2\SC(=S)NC2=O)c1SCc1ccc(Cl)cc1,train,7,0,1,116304
neg,NEG-C014667,Cn1nc(C(F)(F)F)c(C(=O)O)c1C(F)(F)F,train,8,0,1,432317
neg,NEG-C014668,Cn1nc(C(F)(F)F)c2cc(C(=O)NCCn3cccn3)cnc21,train,8,0,1,59345
neg,NEG-C014669,Cn1nc(C(F)(F)F)c2cc(C(=O)O)sc21,train,8,0,1,436837
neg,NEG-C014671,Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O,train,8,0,1,373291
neg,NEG-C014672,Cn1nc(C(F)(F)F)cc1C(=O)O,train,8,0,1,429582
neg,NEG-C014674,Cn1nc(C(F)(F)F)cc1S(=O)(=O)NCCCc1ccccn1,train,8,0,1,43224
neg,NEG-C014675,Cn1nc(C(F)F)c(C(=O)O)c1Oc1cccc(C(F)(F)F)c1,train,13,0,1,54876
neg,NEG-C014677,Cn1nc(C(F)F)cc1C(=O)O,train,8,0,1,429748
neg,NEG-C014679,Cn1nc(C2CC2)cc1CNC(=O)[C@@H]1CCCO[C@H]1c1ccccc1,train,3,0,1,294690
neg,NEG-C014680,Cn1nc(C2CC2)cc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)O,train,5,0,1,50385
neg,NEG-C014681,Cn1nc(C2CC2)cc1S(=O)(=O)Nc1cccc2[nH]ncc12,train,8,0,1,64460
neg,NEG-C014682,Cn1nc(C2CCCOC2)cc1NC(=O)c1cnc2n1CCCC2,train,4,0,1,191086
neg,NEG-C014683,Cn1nc(C2CCCOC2)cc1NC(=O)c1nccn2ccnc12,train,5,0,1,136083
neg,NEG-C014684,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,train,4,0,1,483722
neg,NEG-C014685,Cn1nc(CC(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)c2ccccc2c1=O,train,5,0,1,348386
neg,NEG-C014686,Cn1nc(CC(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2c1=O,train,8,0,1,395125
neg,NEG-C014690,Cn1nc(CNC(=O)c2ccccc2C(=O)c2ccccc2)c2ccccc2c1=O,train,5,0,1,362024
neg,NEG-C014692,Cn1nc2c(c1C(=O)O)CCCC2,train,5,0,1,440933
neg,NEG-C014693,Cn1nc2c(c1CNC(=O)c1cccc(C(=O)NC3CC3)c1)CCCC2,train,8,0,1,293011
neg,NEG-C014694,Cn1nc2c(c1NC(=O)C(=O)N1CCc3c(cnn3-c3ccccc3)C1)CCCC2,train,8,0,1,338415
neg,NEG-C014695,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2,train,6,0,1,543164
neg,NEG-C014698,Cn1nc2c(c1NC(=O)c1ccc(Cc3ccccc3)cc1)CCC2,train,6,0,1,310917
neg,NEG-C014699,Cn1nc2c(c1NC(=O)c1cncc(Br)c1)CCC2,train,8,0,1,39197
neg,NEG-C014700,Cn1nc2c(cc1=O)CC(NC(=O)CCc1cccc(Cl)c1)CC2,train,4,0,1,216087
neg,NEG-C014701,Cn1nc2ccccc2c1C(=O)O,train,5,0,1,445222
neg,NEG-C014702,Cn1ncc(Br)c1C(=O)Oc1cccc(/C=N/NC(=O)CSc2ccccn2)c1,train,5,0,1,240816
neg,NEG-C014703,Cn1ncc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1-n1cccc1,train,5,0,1,244988
neg,NEG-C014706,Cn1ncc(C(=O)O)c1C(=O)Nc1ccc(OC(F)F)c(Cl)c1,train,8,0,1,35851
neg,NEG-C014709,Cn1ncc(C(F)(F)F)c1C(=O)O,train,8,0,1,429595
neg,NEG-C014710,Cn1ncc(C2CC2)c1C(=O)O,train,4,0,1,434837
neg,NEG-C014711,Cn1ncc(C2CCC2)c1C(=O)Nc1ccncc1,train,5,0,1,66934
neg,NEG-C014716,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl,train,9,0,1,528319
neg,NEG-C014719,Cn1ncc(Cl)c1C(=O)O,train,5,0,1,557179
neg,NEG-C014720,Cn1ncc(I)c1C(=O)N/N=C/c1ccc(OCC(=O)N2CCCC2)cc1,train,5,0,1,216974
neg,NEG-C014722,Cn1ncc(I)c1C(=O)Nc1nccs1,train,8,0,1,437931
neg,NEG-C014723,Cn1ncc(NC(=O)C(c2ccccc2)n2cnc3ccccc32)c1C(F)F,train,8,0,1,276305
neg,NEG-C014724,Cn1ncc(NC(=O)COc2ccc(F)cc2)c(N2CCOCC2)c1=O,train,8,0,1,175039
neg,NEG-C014725,Cn1ncc(NC(=O)N2CC(C)(C)C2c2ccccc2)c1C(F)F,train,5,0,1,178905
neg,NEG-C014726,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,train,5,0,1,456781
neg,NEG-C014727,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,train,8,0,1,455122
neg,NEG-C014728,Cn1ncc(NC(=O)Nc2ccc(F)cc2F)c1-c1ccccc1,train,8,0,1,159114
neg,NEG-C014729,Cn1ncc(NS(=O)(=O)c2ccc3c(c2)CCC3)c1C(=O)O,train,8,0,1,64296
neg,NEG-C014730,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21,train,8,0,1,474712
neg,NEG-C014731,Cn1ncc2c(=O)[nH]c(Nc3cccc(Oc4ccccc4)c3)nc21,train,8,0,1,202328
neg,NEG-C014733,Cn1ncc2c(C(=O)O)cc(C3CC3)nc21,train,8,0,1,11607
neg,NEG-C014734,Cn1ncc2c(N3CCC(NS(=O)(=O)C4CC4)CC3)ncnc21,train,5,0,1,76178
neg,NEG-C014735,Cn1ncc2c(N3CCN(C(=O)c4ccc5nc[nH]c5c4)CC3)ncnc21,train,6,0,1,212082
neg,NEG-C014736,Cn1ncc2c(NCCO)nc(Nc3ccc(F)c(F)c3)nc21,train,21,0,2,60765
neg,NEG-C014737,Cn1ncc2c(NCCc3ccc(F)c(F)c3F)ncnc21,train,8,0,1,57709
neg,NEG-C014738,Cn1ncc2c(NCc3cc(-c4ccoc4)cs3)ncnc21,train,5,0,1,86274
neg,NEG-C014739,Cn1ncc2c(NCc3cccc(Br)c3)ncnc21,train,4,0,1,37739
neg,NEG-C014740,Cn1ncc2c(NCc3ccccc3)nc(N3CCN(c4ccc(F)cc4)CC3)nc21,train,4,0,1,353343
neg,NEG-C014741,Cn1ncc2c(Nc3cccc(CC(F)(F)F)c3)ncnc21,train,7,0,1,57730
neg,NEG-C014742,Cn1ncc2c(Nc3cccc(Cl)c3)nc(N3CCCC3)nc21,train,5,0,1,129913
neg,NEG-C014743,Cn1ncc2c(O)cc(C(=O)O)cc21,train,5,0,1,445652
neg,NEG-C014744,Cn1ncc2c1CCCN(C(=O)c1ccc(Cl)cc1O)C2,train,4,0,1,92025
neg,NEG-C014746,Cn1ncc2c3[nH]n(-c4ccc(F)cc4)c(=O)c3c(-c3cccc(C(F)(F)F)c3)nc21,train,6,0,1,302545
neg,NEG-C014747,Cn1ncc2cc(C(=O)O)cc(O)c21,train,8,0,1,445670
neg,NEG-C014749,Cn1ncc2nc(C(F)F)c(C(=O)O)cc21,train,8,0,1,444517
neg,NEG-C014750,Cn1nccc1-c1ccc(CCNC(=O)c2cc3ccccc3[nH]2)cc1,train,8,0,1,308920
neg,NEG-C014753,Cn1nccc1-c1ccc(CNC(=O)Cn2ccc3ccccc32)cn1,train,8,0,1,280563
neg,NEG-C014755,Cn1nccc1-c1ccc(CNC(=O)c2ccc(Cl)s2)o1,train,13,0,1,57231
neg,NEG-C014757,Cn1nccc1-c1ccc(CNC(=O)c2ccccc2C(F)(F)F)o1,train,5,0,1,159202
neg,NEG-C014758,Cn1nccc1-c1ccc(CNS(=O)(=O)CCC(F)(F)F)o1,train,8,0,1,26418
neg,NEG-C014759,Cn1nccc1-c1ccc(CNS(=O)(=O)c2ccccc2Br)o1,train,4,0,1,86635
neg,NEG-C014760,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1,train,8,0,1,518717
neg,NEG-C014761,Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N,train,8,0,1,274958
neg,NEG-C014762,Cn1nccc1-c1ccnc2nc(-c3c[nH]c4ccccc34)nn12,train,4,0,1,158256
neg,NEG-C014764,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,train,8,0,1,516889
neg,NEG-C014765,Cn1nccc1/C=N/NC(=O)c1ccccc1I,train,5,0,1,22601
neg,NEG-C014768,Cn1nccc1C(=O)NC(=S)Nc1cc(Cl)cc(Cl)c1,train,8,0,1,21550
neg,NEG-C014769,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1,train,5,0,1,454122
neg,NEG-C014770,Cn1nccc1C(=O)NCCc1cnn(-c2ccccc2)c1,train,5,0,1,131622
neg,NEG-C014773,Cn1nccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1,train,8,0,1,200882
neg,NEG-C014774,Cn1nccc1C(=O)Nc1ccc(C(=O)NCCC(N)=O)cc1,train,8,0,1,97401
neg,NEG-C014776,Cn1nccc1C(=O)Nc1nnc(-c2ccccc2Cl)o1,train,8,0,1,35909
neg,NEG-C014777,Cn1nccc1C(=O)O,train,4,0,1,557187
neg,NEG-C014778,Cn1nccc1C(NS(=O)(=O)N1CCOCC1)C(=O)O,train,5,0,1,5411
neg,NEG-C014780,Cn1nccc1C1C(C(=O)O)CCC(=O)N1C1CC1,train,8,0,1,46999
neg,NEG-C014782,Cn1nccc1C1CCCN(CC(=O)Nc2cccc(C(F)(F)F)c2)C1,train,8,0,1,220411
neg,NEG-C014783,Cn1nccc1CC(=O)O,train,3,0,1,430354
neg,NEG-C014784,Cn1nccc1CN(C(=O)c1cc2scc(C(=O)O)c2[nH]1)C1CC1,train,8,0,1,128396
neg,NEG-C014787,Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1,train,10,0,1,304842
neg,NEG-C014789,Cn1nccc1S(=O)(=O)Nc1ccc(Cl)cc1C(=O)O,train,4,0,1,10235
neg,NEG-C014790,Cn1nccc1S(=O)(=O)Nc1cnn(C(C)(C)C)c1,train,8,0,1,18120
neg,NEG-C014792,Cn1ncnc1-c1ccc(C(=O)O)cc1,train,5,0,1,9308
neg,NEG-C014794,Cn1ncnc1C1COCCN1C(=O)c1ccc(=O)[nH]c1,train,8,0,1,43844
neg,NEG-C014795,Cn1ncnc1CC(=O)O,train,4,0,1,427676
neg,NEG-C014796,Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1,train,26,0,1,239274
neg,NEG-C014797,Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1,train,13,0,1,164405
neg,NEG-C014800,Cn1nnc(C(=O)O)c1C(F)F,train,8,0,1,427441
neg,NEG-C014801,Cn1nnc(CN2CCC(c3c[nH]c4ccc(C(=O)O)cc34)CC2)n1,train,5,0,1,181608
neg,NEG-C014802,Cn1nnc(NC(=S)NC(=O)c2cc(Cl)ccc2Cl)n1,train,5,0,1,7619
neg,NEG-C014803,Cn1nnc(NC(=S)NC(=O)c2ccc3ccccc3c2)n1,train,5,0,1,58349
neg,NEG-C014804,Cn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1,train,5,0,1,58354
neg,NEG-C014805,Cn1nnc2c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc21,train,8,0,1,35901
neg,NEG-C014806,Cn1nnc2c(N3CC(C(=O)Nc4cccc(Br)c4)C3)ncnc21,train,8,0,1,86664
neg,NEG-C014807,Cn1nnc2c1CC(C(=O)Nc1ccc(C(N)=O)cc1)CC2,train,8,0,1,97278
neg,NEG-C014808,Cn1nnc2c1CC(C(=O)O)CC2,train,2,0,1,435309
neg,NEG-C014809,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,train,2,0,1,468394
neg,NEG-C014811,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,train,8,0,1,512342
neg,NEG-C014812,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,train,8,0,1,453433
neg,NEG-C014814,Cn1nnc2ccc(C(=O)O)cc21,train,5,0,1,437983
neg,NEG-C014816,Cn1nncc1C(=O)NC(c1ccc(Cl)cc1)C1CCC1,train,8,0,1,95245
neg,NEG-C014818,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1,train,5,0,1,461803
neg,NEG-C014819,Cn1nncc1C(=O)O,train,4,0,1,424661
neg,NEG-C014820,Cn1nncc1CC(=O)O,train,4,0,1,427689
neg,NEG-C014821,Cn1nncc1CNC(=O)NC1CCC(F)(F)CC1,train,5,0,1,17778
neg,NEG-C014822,Cn1nncc1CNC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C,train,5,0,1,268698
neg,NEG-C014823,Cn1nncc1NC(=O)N1C[C@H](Cc2ccccc2)[C@@H](O)C1,train,5,0,1,103709
neg,NEG-C014824,Cn1nncc1NS(=O)(=O)c1ccc2c(c1)CCCO2,train,5,0,1,450119
neg,NEG-C014825,Cn1nncc1S(=O)(=O)N1CCC(C)(C)C1C(=O)O,train,8,0,1,5393
neg,NEG-C014826,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,train,5,0,1,511689
neg,NEG-C014827,Cn1nnnc1-c1cccc(NC(=O)CCC(=O)N2CCc3sccc3C2)c1,train,8,0,1,254427
neg,NEG-C014828,Cn1nnnc1-c1cccc(NC(=O)CNC(=O)CN)c1,train,8,0,1,28058
neg,NEG-C014829,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1,train,5,0,1,518504
neg,NEG-C014831,Cn1nnnc1NCc1ccc(-c2ccc(Cl)cc2Cl)o1,train,4,0,1,36431
neg,NEG-C014832,Cn1nnnc1SCC(=O)Nc1cc(Cl)ccc1N1CCOCC1,train,8,0,1,68102
neg,NEG-C014834,Cn1nnnc1SCC(=O)Nc1ccc(Cl)cc1Cl,train,8,0,1,8786
neg,NEG-C014836,Cn1nnnc1SCC(=O)Nc1nc(-c2cccs2)cs1,train,8,0,1,10917
neg,NEG-C014837,Cn1nnnc1SCC(=O)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1,train,8,0,1,36448
neg,NEG-C014841,FC(F)(F)Cn1ccc(Cc2nc(-c3ncn[nH]3)no2)n1,train,5,0,1,7841
neg,NEG-C014842,FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1,train,8,0,1,115763
neg,NEG-C014844,FC(F)(F)Oc1ccc2nc(-c3ccc(OCCOCCOc4ccc(-c5nc6ccc(OC(F)(F)F)cc6[nH]5)nc4)cn3)[nH]c2c1,train,8,0,1,404935
neg,NEG-C014845,FC(F)(F)c1cc(-c2cncc(-c3nn[nH]n3)c2)ccc1Cl,train,8,0,1,54026
neg,NEG-C014846,FC(F)(F)c1cc(NC(=S)NC[C@@H]2CCCN2)cc(C(F)(F)F)c1,train,8,0,1,63732
neg,NEG-C014850,FC(F)(F)c1ccc(Nc2nc(-c3c(C(F)(F)F)nc4ccccn34)cs2)cc1,train,7,0,1,198088
neg,NEG-C014851,FC(F)(F)c1ccc2c(I)[nH]nc2c1,train,16,0,2,436665
neg,NEG-C014852,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,train,8,0,1,508852
neg,NEG-C014853,FC(F)(F)c1cccc(CNc2ncnc3[nH]ncc23)c1,train,8,0,1,36044
neg,NEG-C014854,FC(F)(F)c1cccc(NC(=S)NCc2ccccc2)c1,train,8,0,1,85740
neg,NEG-C014855,FC(F)(F)c1cccc(Nc2c3c(nc4ncnn24)CCC3)c1,train,11,0,2,83619
neg,NEG-C014858,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1,train,8,0,1,505533
neg,NEG-C014859,FC(F)(F)c1nc(CNc2ncnc3nc[nH]c23)c2n1CCCC2,train,5,0,1,61144
neg,NEG-C014860,FC(F)(F)c1nc(N2CCCCC2)c2[nH]cnc2n1,train,6,0,1,12722
neg,NEG-C014861,FC(F)(F)c1nc(N2CCOC3(CCCOC3)C2)c2[nH]cnc2n1,train,5,0,1,65864
neg,NEG-C014862,FC(F)(F)c1nc(N2Cc3cnn(-c4ccccc4)c3C2)c2[nH]cnc2n1,train,8,0,1,156731
neg,NEG-C014864,FC(F)(F)c1nc(SCc2nc3ccccc3nc2CSc2n[nH]c(C(F)(F)F)n2)n[nH]1,train,8,0,1,115935
neg,NEG-C014865,FC(F)(F)c1nc2ccc(-c3nc4ccccc4[nH]3)cc2[nH]1,train,8,0,1,115633
neg,NEG-C014866,FC(F)(F)c1nc2ccccc2n1CCNc1ccc2nnnn2n1,train,8,0,1,56462
neg,NEG-C014867,FC(F)(F)c1nnc2ccc(NCC3(c4cccc(Br)c4)CCOCC3)nn12,train,5,0,1,205487
neg,NEG-C014868,FC(F)(F)c1nnc2n1NC(c1ccc(Br)cc1)S2,train,8,0,1,6279
neg,NEG-C014871,FC(F)(F)c1nnc2sc(Cc3noc4ccccc34)nn12,train,16,0,1,34316
neg,NEG-C014872,FC(F)Oc1ccccc1NC(=S)NCCc1ccccc1,train,5,0,1,126050
neg,NEG-C014874,Fc1c(Nc2ccc(Br)cc2)ncnc1C1CCOCC1,train,3,0,1,89012
neg,NEG-C014876,Fc1cc(F)c2c(c1)C[C@@H](n1c(CCNCc3ccccc3)c[nH]c1=S)CO2,train,8,0,1,310405
neg,NEG-C014877,Fc1cc(F)c2nc(NC3CN(c4ccccn4)C3)sc2c1,train,16,0,1,83535
neg,NEG-C014878,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,train,8,0,1,460593
neg,NEG-C014880,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,train,8,0,1,512110
neg,NEG-C014882,Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,train,16,0,1,115951
neg,NEG-C014886,Fc1ccc(-c2nc(-c3ccccc3F)[nH]c2-c2ccncc2)cc1,train,5,0,1,273697
neg,NEG-C014887,Fc1ccc(-c2nc3cnc(Br)cn3c2Nc2ccc3c(c2)OCCO3)cc1,train,8,0,1,273860
neg,NEG-C014889,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,train,5,0,1,533984
neg,NEG-C014890,Fc1ccc(-n2nnnc2CSc2nc3ccccc3[nH]2)cc1,train,8,0,1,82709
neg,NEG-C014891,Fc1ccc(CN2CCC(Nc3ccc(C(F)(F)F)nn3)CC2)cc1F,train,8,0,1,166691
neg,NEG-C014892,Fc1ccc(CNc2ncnc3ccc(F)cc23)cc1,train,8,0,1,82477
neg,NEG-C014893,Fc1ccc(COc2cccc(-c3[nH]ncc3-c3ccncc3)c2)cc1,train,8,0,1,303514
neg,NEG-C014894,Fc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1,train,7,0,1,116578
neg,NEG-C014895,Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1,train,3,0,1,155614
neg,NEG-C014896,Fc1ccc(N2CCN(C(=S)NC3CCCC3)CC2)cc1,train,8,0,1,148091
neg,NEG-C014897,Fc1ccc(NC(=S)NCCCn2ccnc2)c(F)c1,train,5,0,1,41487
neg,NEG-C014898,Fc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)nc1,train,4,0,1,80566
neg,NEG-C014900,Fc1ccc(Nc2nc(N/N=C/c3ccco3)nc(N3CCCCC3)n2)cc1,train,5,0,1,252050
neg,NEG-C014904,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,train,4,0,1,537034
neg,NEG-C014905,Fc1ccc(Nc2nnc(-c3ccc(Cl)cc3)s2)cc1,train,8,0,1,80553
neg,NEG-C014906,Fc1ccc(OCCNc2cc(C(F)(F)F)ncn2)cc1,train,8,0,1,36889
neg,NEG-C014908,Fc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)cc3)c2c1,train,8,0,1,115556
neg,NEG-C014909,Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1,train,5,0,1,279714
neg,NEG-C014910,Fc1ccc2ncnc(N[C@@H]3C[C@H]3C(F)(F)F)c2c1,train,8,0,1,35186
neg,NEG-C014911,Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1,train,8,0,1,348464
neg,NEG-C014912,Fc1cccc(Cl)c1Cc1noc(CCc2ncn[nH]2)n1,train,5,0,1,36469
neg,NEG-C014915,Fc1ccccc1-c1oncc1-c1nnnn1-c1ccccc1,train,5,0,1,116006
neg,NEG-C014916,Fc1ccccc1NC(=S)NCCc1c[nH]c2ccccc12,train,8,0,1,164278
neg,NEG-C014917,Fc1ccccc1Nc1nc2nonc2nc1Nc1ccccc1F,train,5,0,1,115903
neg,NEG-C014918,Fc1cnc(N2CCN(c3ncnc4nc[nH]c34)CC2)nc1,train,4,0,1,40225
neg,NEG-C014919,Fc1cnc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)nc1,train,5,0,1,68590
neg,NEG-C014923,N#C/C(=C(/O)c1ccc(Cl)cc1Cl)c1nc2ccccc2c(=O)[nH]1,train,7,0,1,198011
neg,NEG-C014924,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21,train,7,0,1,200285
neg,NEG-C014925,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1,train,5,0,1,246233
neg,NEG-C014927,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1,train,8,0,1,460851
neg,NEG-C014928,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)O,train,5,0,1,7521
neg,NEG-C014929,N#C/C(=C\c1ccc(O)cc1)C(=O)O,train,5,0,1,7448
neg,NEG-C014930,N#C/C(=C\c1ccc[nH]1)c1ccc(Cl)c(Cl)c1,train,6,0,1,54160
neg,NEG-C014931,N#C/C(=C\c1cccn1S(=O)(=O)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(F)cc1,train,5,0,1,238758
neg,NEG-C014933,N#C/C(=N\Nc1ccc(F)c(Cl)c1)C(=O)c1ccc(Cl)cc1,train,8,0,1,115410
neg,NEG-C014934,N#C/C(=N\O)C(=O)Nc1ccc(-c2ccccc2)cc1,train,5,0,1,82801
neg,NEG-C014935,N#C/C(C(=O)Nc1ccc(C(F)(F)F)cc1)=C(/O)c1cc(Cl)cc(Cl)c1,train,8,0,1,198003
neg,NEG-C014936,N#CC(=C(O)c1ccc(Cl)cc1Cl)c1nc2cc(Cl)ccc2c(=O)[nH]1,train,8,0,1,197995
neg,NEG-C014937,N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1,train,8,0,1,6248
neg,NEG-C014938,N#CC(C#N)=NNc1cccc(Cl)c1,train,8,0,1,443800
neg,NEG-C014939,N#CC(C(=O)c1ccccc1)c1nnnn1-c1ccc(Cl)cc1,train,8,0,1,115882
neg,NEG-C014940,N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,train,12,0,1,198019
neg,NEG-C014942,N#CC(c1ccnc(NCCc2cccnc2)n1)c1nc2ccccc2s1,train,16,0,1,275810
neg,NEG-C014943,N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1,train,8,0,1,375170
neg,NEG-C014944,N#CC1(C(=O)O)CC12CCOCC2,train,6,0,1,440509
neg,NEG-C014945,N#CC1(C(=O)O)CC2CCC1CC2,train,5,0,1,3644
neg,NEG-C014946,N#CC1(C(=O)O)CCc2ccccc2C1,train,5,0,1,22971
neg,NEG-C014947,N#CC1(CC(=O)NCC#Cc2ccc(C(F)(F)F)cc2)CC1,train,6,0,1,118962
neg,NEG-C014948,N#CC1(CC(=O)Nc2ccn(-c3ccccc3Cl)n2)CC1,train,5,0,1,512306
neg,NEG-C014950,N#CC1(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CCCC1,train,7,0,1,242680
neg,NEG-C014951,N#CC1C(=O)NC(N2CCN(c3ccccc3F)CC2)=NC12CCCC2,train,5,0,1,258534
neg,NEG-C014958,N#CCC(=O)NNC(=S)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,7598
neg,NEG-C014959,N#CCC(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2,train,3,0,1,274700
neg,NEG-C014960,N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1,train,7,0,1,383778
neg,NEG-C014962,N#CCCN(Cc1ccccc1)C(=O)C1CCCCC1C(=O)O,train,13,0,1,224388
neg,NEG-C014963,N#CCCN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1,train,8,0,1,163333
neg,NEG-C014964,N#CCCn1cc(C(=O)Nc2ccc(F)c(C(N)=O)c2)c(-c2cccc3ccccc23)n1,train,5,0,1,361815
neg,NEG-C014965,N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,train,5,0,1,351475
neg,NEG-C014967,N#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,train,5,0,1,478022
neg,NEG-C014968,N#CCc1ccc(OCc2cccc(NC(=O)C3CCCC3)c2)cc1,train,5,0,1,312993
neg,NEG-C014970,N#CCc1ccsc1C(=O)O,train,5,0,1,432659
neg,NEG-C014974,N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O,train,5,0,1,25694
neg,NEG-C014976,N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)N1CCCC1C(=O)O,train,8,0,1,373553
neg,NEG-C014977,N#Cc1c(-c2ccc3c(c2)OCO3)c2c([nH]c1=O)-c1ccccc1OC2,train,8,0,1,273546
neg,NEG-C014978,N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)N/N=C/c2ccco2)c1=O,train,6,0,1,361691
neg,NEG-C014979,N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)[nH]c1=O,train,5,0,1,198120
neg,NEG-C014980,N#Cc1c(-c2ccccc2)cc(=S)n2c1[nH]c1ccccc12,train,4,0,1,471770
neg,NEG-C014981,N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1,train,6,0,1,546627
neg,NEG-C014982,N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=O)-c1ccccc1OC2,train,6,0,1,238558
neg,NEG-C014984,N#Cc1c(-c2cccs2)c2c([nH]c1=O)-c1ccccc1CC2,train,5,0,1,198461
neg,NEG-C014985,N#Cc1c(-c2cccs2)c2c([nH]c1=O)-c1ccccc1SC2,train,1,0,1,521458
neg,NEG-C014986,N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3nn[nH]n3)c2)[nH]c1=O,train,5,0,1,156271
neg,NEG-C014987,N#Cc1c(/N=C/c2ccc(O)cc2O)sc2c1C1CCN2CC1,train,8,0,1,162159
neg,NEG-C014988,N#Cc1c(C(F)(F)F)c([N+](=O)[O-])c(-c2cccc([N+](=O)[O-])c2)[nH]c1=O,train,8,0,1,53974
neg,NEG-C014989,N#Cc1c(F)cccc1-n1ccc(NC(=O)N2CCC(CCO)CC2)n1,train,5,0,1,216828
neg,NEG-C014990,N#Cc1c(N)[nH]c2cc(/C=C/c3cccc(F)c3)ccc12,train,5,0,1,465537
neg,NEG-C014991,N#Cc1c(N)nc(N2CCOCC2)nc1-c1ccc(Cl)cc1,train,4,0,1,87078
neg,NEG-C014992,N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1,train,6,0,1,244095
neg,NEG-C014994,N#Cc1c(N)nc2c(C(N)=O)c(Nc3ccccc3)sc2c1-c1ccccc1,train,4,0,1,303061
neg,NEG-C014995,N#Cc1c(N2CCOCC2)n[nH]c1NC(=O)c1ccc(S(=O)(=O)CC2CC2)cc1,train,5,0,1,257445
neg,NEG-C014996,N#Cc1c(NC(=O)C2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2,train,8,0,1,363051
neg,NEG-C014997,N#Cc1c(NC(=O)CCOc2ccccc2)sc2c1CCCC2,train,8,0,1,209979
neg,NEG-C014998,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,train,8,0,1,520196
neg,NEG-C014999,N#Cc1c(NC(=O)Cc2ccc(Cl)cc2)sc2c1CCC2,train,8,0,1,118625
neg,NEG-C015000,N#Cc1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCCC2,train,8,0,1,120080
neg,NEG-C015002,N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2,train,5,0,1,275607
neg,NEG-C015003,N#Cc1c(NC(=O)c2ccccc2I)sc2c1CCCCC2,train,8,0,1,162099
neg,NEG-C015004,N#Cc1c(NC(=O)c2cccs2)sc2c1CCCCC2,train,4,0,1,88133
neg,NEG-C015005,N#Cc1c(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)sc2c1CCCC2,train,5,0,1,304729
neg,NEG-C015007,N#Cc1c(Oc2cccc(OS(=O)(=O)CCCC(F)(F)F)c2)cccc1C(F)(F)F,train,5,0,1,199039
neg,NEG-C015008,N#Cc1c(SCC(N)=O)nc2c(c1-c1cccnc1)CCC2,train,5,0,1,121615
neg,NEG-C015009,N#Cc1c2nc3ccccc3nc2n2ccc(NC(=O)c3cccs3)cc12,train,5,0,1,273498
neg,NEG-C015010,N#Cc1c[nH]c2[nH]c(N)nc(=O)c12,train,3,0,1,432637
neg,NEG-C015011,N#Cc1c[nH]c2cc(OCc3ccccc3)c(OCc3ccccc3)cc2c1=O,train,10,0,1,361837
neg,NEG-C015012,N#Cc1c[nH]c2ccc(-c3ccc(-c4c(O)cccc4O)cc3)cc12,train,6,0,1,302622
neg,NEG-C015013,N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1,train,16,0,1,54395
neg,NEG-C015015,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc(F)cn2)c1,train,8,0,1,80344
neg,NEG-C015017,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cn2cc(Cl)cn2)c1,train,8,0,1,450870
neg,NEG-C015019,N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F,train,8,0,1,242654
neg,NEG-C015021,N#Cc1cc(F)cc(C2(C(=O)O)CC2)c1,train,5,0,1,20027
neg,NEG-C015022,N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)C3O)c1,train,5,0,1,155663
neg,NEG-C015023,N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@H]3O)c1,train,5,0,1,155684
neg,NEG-C015024,N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(F)(F)S3(=O)=O)c1,train,5,0,1,155446
neg,NEG-C015025,N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1,train,15,0,1,19438
neg,NEG-C015026,N#Cc1cc(NC(=O)N2CCC(CN3CCCC3)C2)ccc1F,train,5,0,1,182663
neg,NEG-C015027,N#Cc1cc(NS(=O)(=O)c2ccc(C(=O)O)s2)ccc1Cl,train,5,0,1,450842
neg,NEG-C015028,N#Cc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1,train,4,0,1,273674
neg,NEG-C015030,N#Cc1cc2c(nc1SCC(=O)NCC(=O)O)CCCCC2,train,15,0,2,96717
neg,NEG-C015031,N#Cc1cc2c(nc1SCC(=O)Nc1nc(-c3ccccc3)cs1)CCCC2=O,train,5,0,1,303761
neg,NEG-C015032,N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2n1Cc1cn[nH]c1,train,7,0,1,391358
neg,NEG-C015036,N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)cc1,train,5,0,1,200683
neg,NEG-C015037,N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1,train,6,0,1,273801
neg,NEG-C015038,N#Cc1ccc(/C=N/NC(=O)c2ccc(Br)o2)cc1,train,8,0,1,54122
neg,NEG-C015041,N#Cc1ccc(C(=O)N2CCCCC2C(=O)O)cc1,train,8,0,1,61569
neg,NEG-C015042,N#Cc1ccc(C(=O)NC2CCC(Oc3ncccn3)CC2)cc1,train,5,0,1,472948
neg,NEG-C015043,N#Cc1ccc(C(=O)NC2CCN(CC(F)F)CC2)[nH]1,train,8,0,1,45043
neg,NEG-C015044,N#Cc1ccc(C(=O)NC2CCN(c3ccc(F)cc3)C2=O)cc1,train,4,0,1,200146
neg,NEG-C015046,N#Cc1ccc(C(=O)NCCN2CCN(c3nc4ccc(F)cc4s3)CC2)cc1,train,5,0,1,308340
neg,NEG-C015047,N#Cc1ccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c(F)c1,train,8,0,1,302556
neg,NEG-C015048,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,train,7,0,1,527031
neg,NEG-C015049,N#Cc1ccc(C(=O)O)s1,train,6,0,1,557534
neg,NEG-C015050,N#Cc1ccc(C(=O)OCC(=O)NCCc2ccc(Cl)cc2)cc1,train,8,0,1,201350
neg,NEG-C015051,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,train,12,0,1,156219
neg,NEG-C015052,N#Cc1ccc(C/C(=N/NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1,train,8,0,1,493426
neg,NEG-C015053,N#Cc1ccc(C=Nc2ccccc2C(=O)Nc2ccccc2)cc1,train,8,0,1,302887
neg,NEG-C015055,N#Cc1ccc(CN2CCC(NC(=O)CC3NC(=O)c4ccccc4NC3=O)CC2)cc1,train,8,0,1,366641
neg,NEG-C015056,N#Cc1ccc(CN2CCCC2c2nc(-c3ccccc3)n[nH]2)cc1,train,8,0,1,280531
neg,NEG-C015058,N#Cc1ccc(COC[C@H]2O[C@@H](n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1,train,4,0,1,374771
neg,NEG-C015060,N#Cc1ccc(CSc2nc(=O)cc(-c3ccccc3)[nH]2)cc1,train,16,0,1,199284
neg,NEG-C015062,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1,train,8,0,1,489075
neg,NEG-C015065,N#Cc1ccc(N2CCN(C(=O)Nc3nc(C4CC4)cs3)CC2)nc1,train,8,0,1,173438
neg,NEG-C015066,N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)c(F)c1,train,8,0,1,410325
neg,NEG-C015067,N#Cc1ccc(NC(=O)CS(=O)(=O)Cc2ccccc2)cc1,train,8,0,1,121148
neg,NEG-C015069,N#Cc1ccc(NC(=O)N2CCC3(CCNCC3)CC2)cc1,train,6,0,1,187395
neg,NEG-C015074,N#Cc1ccc(NC(=O)c2sc(Cl)nc2-c2ccccc2)cc1,train,8,0,1,465440
neg,NEG-C015075,N#Cc1ccc(NCc2cc(F)cc(C(F)(F)F)c2)cn1,train,8,0,1,80689
neg,NEG-C015076,N#Cc1ccc(NCc2cccc(Br)c2)cn1,train,8,0,1,35635
neg,NEG-C015079,N#Cc1ccc(S(=O)(=O)NC2CCc3nnnn3CC2)cc1,train,8,0,1,42559
neg,NEG-C015081,N#Cc1ccc(S(=O)(=O)Nc2cccc3ccccc23)cc1,train,8,0,1,156883
neg,NEG-C015083,N#Cc1ccc([C@@]2(C3CC3)c3cc(Cl)ccc3NC(=O)N2CC(F)(F)F)cc1,train,5,0,1,274364
neg,NEG-C015084,N#Cc1ccc([C@]2(C3CC3)c3cc(Cl)ccc3NC(=O)N2CC(F)(F)F)cc1,train,5,0,1,274369
neg,NEG-C015087,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,train,29,0,2,385874
neg,NEG-C015091,N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1,train,5,0,1,162674
neg,NEG-C015092,N#Cc1cccc(C#N)c1-c1nc2c3ccccc3c3cc(Cl)ccc3c2[nH]1,train,7,0,1,347440
neg,NEG-C015093,N#Cc1cccc(C(=O)NC(c2cccs2)C2CCOCC2)c1,train,8,0,1,209933
neg,NEG-C015094,N#Cc1cccc(C(=O)NCC(O)(c2ccccc2)C(F)(F)F)c1,train,6,0,1,157701
neg,NEG-C015095,N#Cc1cccc(C(=O)NCCn2ccc(-c3cccs3)n2)c1,train,8,0,1,160149
neg,NEG-C015098,N#Cc1cccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1,train,5,0,1,81278
neg,NEG-C015099,N#Cc1cccc(C(=O)OCC(=O)NCCc2ccccc2)c1,train,5,0,1,204151
neg,NEG-C015100,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,train,8,0,1,507100
neg,NEG-C015102,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,train,8,0,1,509159
neg,NEG-C015103,N#Cc1cccc(NC(=O)c2cc(C3CC3)n3nccc3n2)c1,train,4,0,1,465639
neg,NEG-C015104,N#Cc1cccc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)c1,train,8,0,1,58120
neg,NEG-C015105,N#Cc1ccccc1N1CC(C(=O)O)C1,train,16,0,1,503540
neg,NEG-C015106,N#Cc1ccccc1NC(=O)COc1ccc2ccccc2c1,train,5,0,1,239409
neg,NEG-C015109,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1,train,8,0,1,515926
neg,NEG-C015110,N#Cc1ccccc1S(=O)(=O)Nc1cc(F)c(F)cc1C(=O)O,train,8,0,1,80240
neg,NEG-C015111,N#Cc1ccn2ncc(C(=O)O)c2c1,train,5,0,1,444002
neg,NEG-C015112,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,train,8,0,1,397455
neg,NEG-C015114,N#Cc1ccnc(OC2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1,train,8,0,1,243166
neg,NEG-C015115,N#Cc1ccnc(OCC2CCCN(Cc3nnc4n3CCC4)C2)c1,train,5,0,1,226298
neg,NEG-C015116,N#Cc1ccsc1C(=O)Nc1ccc2nc(-c3ccco3)[nH]c2c1,train,8,0,1,155761
neg,NEG-C015118,N#Cc1cn(CC(=O)Nc2cccc(Cl)c2Cl)c2ccccc12,train,16,0,2,155911
neg,NEG-C015120,N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12,train,3,0,1,25685
neg,NEG-C015122,N#Cc1cnc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(F)c1,train,8,0,1,130703
neg,NEG-C015123,N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1,train,5,0,1,126283
neg,NEG-C015125,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,train,8,0,1,489032
neg,NEG-C015126,N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1,train,5,0,1,485295
neg,NEG-C015128,N#Cc1cncc(S(=O)(=O)NC(=O)C2CCCC2)c1,train,7,0,1,25569
neg,NEG-C015129,N#Cc1cncnc1N1CCC([C@@H]2CC[C@H](C(=O)O)O2)CC1,train,8,0,1,100521
neg,NEG-C015130,N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCOCC1,train,6,0,1,131779
neg,NEG-C015133,N#Cc1nc(-c2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2,train,1,0,1,328155
neg,NEG-C015134,N#Cc1nc(-c2ccccc2Cl)oc1NC1CCCCC1,train,4,0,1,125461
neg,NEG-C015135,N#Cc1nc(CNC(=O)c2ccccc2C(=O)NCc2ccccc2)oc1NCc1ccccc1,train,5,0,1,391018
neg,NEG-C015136,N#Cc1nc(COc2ccccc2)oc1NCCCn1ccnc1,train,5,0,1,168881
neg,NEG-C015137,N#Cc1nc(Cc2cccc3ccccc23)oc1NCC(c1ccccc1)N1CCOCC1,train,5,0,1,496719
neg,NEG-C015138,N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2,train,4,0,1,347945
neg,NEG-C015139,N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1Cl,train,3,0,1,199788
neg,NEG-C015140,N#Cc1nc(F)c[nH]c1=O,train,11,0,1,427108
neg,NEG-C015141,N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1[S+]([O-])C(F)(F)F,train,16,0,1,34206
neg,NEG-C015142,N#Cc1sccc1S(=O)(=O)NCCC(=O)O,train,8,0,1,558927
neg,NEG-C015144,N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc1,train,4,0,1,124584
neg,NEG-C015148,N=C(N)c1ccc2nc(-c3ccc(-c4nc5ccc(C(=N)N)cc5[nH]4)[se]3)[nH]c2c1,train,5,0,1,275850
neg,NEG-C015149,N=C1/C(=C\c2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccncc3)=NN12,train,8,0,1,273482
neg,NEG-C015152,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,train,4,0,1,546351
neg,NEG-C015153,NC(=NCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N,train,5,0,1,41299
neg,NEG-C015155,NC(=O)C(F)(F)C1(O)CN(C(=O)OCc2ccccc2)C1,train,8,0,1,41412
neg,NEG-C015157,NC(=O)C(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)c1ccc(F)cc1,train,5,0,1,238850
neg,NEG-C015158,NC(=O)C1(CNC(=O)C(F)(F)c2c(F)cccc2F)CCCC1,train,5,0,1,92737
neg,NEG-C015159,NC(=O)C1(CNC(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)CCOCC1,train,8,0,1,312760
neg,NEG-C015160,NC(=O)C1(CNc2cnc3cc(Cl)c(Cl)cc3n2)CCOCC1,train,5,0,1,91923
neg,NEG-C015162,NC(=O)C1(NC(=O)CN2C(=O)C(F)(F)Oc3ccccc32)CCCC1,train,8,0,1,130080
neg,NEG-C015163,NC(=O)C1(NC(=O)Cn2ccc3ccc(Cl)cc32)CCCCC1,train,5,0,1,178372
neg,NEG-C015164,NC(=O)C1(NC(=O)c2cc(C3CC3)no2)CCCCC1,train,8,0,1,73608
neg,NEG-C015166,NC(=O)C1(NC(=O)c2cnc3ccc(F)cc3c2)CCCCC1,train,8,0,1,170899
neg,NEG-C015167,NC(=O)C1(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)CCCCC1,train,5,0,1,133529
neg,NEG-C015168,NC(=O)C1(O)CCCN(CC(=O)Nc2ccccc2Cl)C1,train,8,0,1,70850
neg,NEG-C015169,NC(=O)C1(O)CCN(C(=O)C2(Cc3ccccc3)CC2)CC1,train,5,0,1,186679
neg,NEG-C015170,NC(=O)C1(O)CCN(C(=O)C2(c3ccc(F)cc3F)CCC2)CC1,train,8,0,1,178872
neg,NEG-C015171,NC(=O)C1(O)CCN(C(=O)CCc2nc3ccccc3s2)CC1,train,8,0,1,138736
neg,NEG-C015172,NC(=O)C1(O)CCN(C(=O)COc2ccccc2F)CC1,train,8,0,1,68420
neg,NEG-C015173,NC(=O)C1(O)CCN(C(=O)c2cc(-c3cccs3)on2)CC1,train,5,0,1,64304
neg,NEG-C015174,NC(=O)C1(O)CCN(C(=O)c2cc3c(F)cccc3[nH]2)CC1,train,8,0,1,92856
neg,NEG-C015178,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1,train,5,0,1,462634
neg,NEG-C015180,NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3C[C@H]2CC1=O,train,5,0,1,244532
neg,NEG-C015181,NC(=O)C1CCCC(NC(=O)c2ccc(OCC(=O)O)cc2)C1,train,8,0,1,142993
neg,NEG-C015182,NC(=O)C1CCCCC1NC(=O)Cc1nsc2ccccc12,train,5,0,1,137869
neg,NEG-C015183,NC(=O)C1CCCCN1C(=O)CCc1ccc2[nH]ccc2c1,train,5,0,1,182891
neg,NEG-C015184,NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1,train,8,0,1,504414
neg,NEG-C015185,NC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2Cl)C1,train,8,0,1,42924
neg,NEG-C015187,NC(=O)C1CCCN(c2ccc(C(=O)Nc3ccc(N4CCN(C(=O)C5CC5)CC4)nc3)cc2)C1,train,5,0,1,388317
neg,NEG-C015188,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,train,8,0,1,464154
neg,NEG-C015189,NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c(Br)cccc3[nH]2)CC1,train,6,0,1,261127
neg,NEG-C015190,NC(=O)C1CCCN1C1CCN(C(=O)c2cc3ccsc3[nH]2)CC1,train,5,0,1,188182
neg,NEG-C015191,NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,train,5,0,1,39522
neg,NEG-C015192,NC(=O)C1CCN(C(=O)CCC(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)CC1,train,8,0,1,358994
neg,NEG-C015193,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,train,8,0,1,503135
neg,NEG-C015194,NC(=O)C1CCN(C(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)CC1,train,5,0,1,216265
neg,NEG-C015195,NC(=O)C1CCN(C(=O)c2cc(-c3cccs3)[nH]n2)C1,train,8,0,1,42358
neg,NEG-C015197,NC(=O)C1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)O)CC1,train,5,0,1,282585
neg,NEG-C015199,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,train,5,0,1,517679
neg,NEG-C015200,NC(=O)C1CCN(CC(=O)Nc2ccc(Br)cc2)CC1,train,5,0,1,70614
neg,NEG-C015202,NC(=O)C1CCN(c2ccccc2NC(=O)C2Cc3cc(F)ccc3O2)CC1,train,5,0,1,312706
neg,NEG-C015203,NC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1ccc(Cl)c(O)c1)C2,train,5,0,1,63013
neg,NEG-C015205,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1,train,8,0,1,460146
neg,NEG-C015206,NC(=O)CC(Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O,train,5,0,1,36775
neg,NEG-C015211,NC(=O)CC[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,460304
neg,NEG-C015213,NC(=O)CN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccccc1F,train,8,0,1,240086
neg,NEG-C015214,NC(=O)CNCCS(=O)(=O)O,train,5,0,1,424552
neg,NEG-C015216,NC(=O)COc1ccc(C(=O)NCc2ccnc(-n3ccnc3)c2)cc1,train,8,0,1,207958
neg,NEG-C015217,NC(=O)COc1ccc(NC(=O)c2cc(C3CC3)[nH]c(=O)c2)cc1,train,8,0,1,168055
neg,NEG-C015220,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,train,5,0,1,465936
neg,NEG-C015222,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1,train,8,0,1,532896
neg,NEG-C015223,NC(=O)C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2s1)C(=O)O,train,8,0,1,22536
neg,NEG-C015224,NC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O,train,8,0,1,45787
neg,NEG-C015225,NC(=O)C[C@H](Nc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccccc1,train,8,0,1,278512
neg,NEG-C015227,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,train,8,0,1,466983
neg,NEG-C015228,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O,train,5,0,1,508739
neg,NEG-C015231,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21,train,5,0,1,533227
neg,NEG-C015232,NC(=O)N1CCc2cc(NC(=O)c3ccccc3Cn3cncn3)ccc21,train,7,0,1,247541
neg,NEG-C015234,NC(=O)NC(=O)c1cccc(NC(=O)CN2CCCNC2=O)c1,train,5,0,1,454550
neg,NEG-C015235,NC(=O)NC(CC(=O)O)C(=O)O,train,5,0,1,427798
neg,NEG-C015236,NC(=O)NC(Cc1ccccc1)C(=O)NCC1CN2CCCC2CO1,train,4,0,1,235244
neg,NEG-C015237,NC(=O)NC(NC(N)=O)C(=O)O,train,4,0,1,424862
neg,NEG-C015239,NC(=O)NC1NC(=O)NC1=O,train,13,0,1,424714
neg,NEG-C015240,NC(=O)NCCC(=O)O,train,4,0,1,424834
neg,NEG-C015241,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,train,8,0,1,455010
neg,NEG-C015242,NC(=O)NCCCC[C@H](N)C(=O)O,train,8,0,1,432019
neg,NEG-C015243,NC(=O)NCCC[C@@H](NC(=O)CCn1ccc2c(Br)cccc21)C(=O)O,train,5,0,1,182019
neg,NEG-C015246,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2F)n1)C(=O)O,train,8,0,1,175065
neg,NEG-C015251,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(=O)O,train,5,0,1,332482
neg,NEG-C015252,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)C(=O)O,train,5,0,1,332693
neg,NEG-C015253,NC(=O)NCCC[C@H](N)C(=O)O,train,4,0,1,428986
neg,NEG-C015255,NC(=O)NCCC[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,8,0,1,140369
neg,NEG-C015256,NC(=O)NCc1ccc(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)cc1,train,5,0,1,318301
neg,NEG-C015257,NC(=O)NS(=O)(=O)c1ccc(N)cc1,train,4,0,1,434423
neg,NEG-C015258,NC(=O)N[C@@H](CCC(=O)O)C(=O)O,train,10,0,1,428519
neg,NEG-C015259,NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1,train,5,0,1,174967
neg,NEG-C015260,NC(=O)Nc1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)cc1,train,8,0,1,361957
neg,NEG-C015263,NC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1,train,5,0,1,65137
neg,NEG-C015264,NC(=O)[C@@H]1CCCN1C(=O)Cc1coc2c(Cl)c(Cl)ccc12,train,3,0,1,86753
neg,NEG-C015267,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,train,26,0,1,431382
neg,NEG-C015268,NC(=O)[C@@H]1CSSCCC(=O)N[C@@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC[C@H]2C(=O)N1,train,4,0,1,415399
neg,NEG-C015270,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1,train,5,0,1,528887
neg,NEG-C015271,NC(=O)[C@H](CCCN=C(N)CCl)NC(=O)c1ccccc1,train,4,0,1,72984
neg,NEG-C015273,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C12CC3CC(CC(C3)C1)C2,train,7,0,1,389582
neg,NEG-C015274,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,train,5,0,1,498579
neg,NEG-C015276,NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21,train,5,0,1,39527
neg,NEG-C015277,NC(=O)[C@](O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F,train,8,0,1,303489
neg,NEG-C015278,NC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCN(Cc1ccccc1)C2,train,8,0,1,342030
neg,NEG-C015279,NC(=O)c1c(NC(=O)C2CCCN(C(=O)c3cc(F)cc(F)c3)C2)sc2c1CCCC2,train,4,0,1,335546
neg,NEG-C015280,NC(=O)c1c(NC(=O)CCC2CCCC2)sc2c1CCCC2,train,5,0,1,192365
neg,NEG-C015281,NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCCC2,train,5,0,1,108773
neg,NEG-C015282,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2,train,5,0,1,523048
neg,NEG-C015283,NC(=O)c1c(NC(=O)NC2CCCCC2)sc2c1CCCC2,train,8,0,1,150501
neg,NEG-C015284,NC(=O)c1c[nH]c(Cc2ccccc2)cc1=O,train,5,0,1,38582
neg,NEG-C015285,NC(=O)c1cc(C2CCCN(C(=O)c3ccc(N4CCCCCC4)nc3)C2)[nH]n1,train,6,0,1,324537
neg,NEG-C015286,NC(=O)c1cc(NC(=O)N2CCCCCC2c2noc(-c3ccccc3)n2)ccc1F,train,3,0,1,333822
neg,NEG-C015288,NC(=O)c1cc(NC(=O)NC2(Cc3ccccc3)CC2)ccc1F,train,8,0,1,209474
neg,NEG-C015291,NC(=O)c1cc(Oc2ccc(Br)cc2)nc2ccccc12,train,4,0,1,116179
neg,NEG-C015296,NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1,train,5,0,1,328415
neg,NEG-C015297,NC(=O)c1ccc(C(=O)N2CCC(CCC(=O)O)CC2)nc1,train,8,0,1,103231
neg,NEG-C015298,NC(=O)c1ccc(C(=O)N2CCC(c3ncc[nH]3)CC2)s1,train,5,0,1,67024
neg,NEG-C015299,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1,train,3,0,1,513939
neg,NEG-C015300,NC(=O)c1ccc(C(=O)N2CCCC(c3ncc[nH]3)C2)cn1,train,5,0,1,97316
neg,NEG-C015302,NC(=O)c1ccc(C(=O)Nc2cnn(CCN3CCOCC3)c2)nc1,train,5,0,1,144374
neg,NEG-C015303,NC(=O)c1ccc(F)c(NC(=O)NCC2(N3CCOCC3)CCCCC2)c1,train,5,0,1,269998
neg,NEG-C015304,NC(=O)c1ccc(I)c([N+](=O)[O-])c1,train,5,0,1,432487
neg,NEG-C015306,NC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2)cc1,train,5,0,1,167169
neg,NEG-C015314,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1,train,8,0,1,456663
neg,NEG-C015315,NC(=O)c1cccc(C(=O)NCCCC(=O)O)c1,train,10,0,1,26740
neg,NEG-C015316,NC(=O)c1cccc(CCNC(=O)c2ccc3nccnc3c2)c1,train,8,0,1,204550
neg,NEG-C015320,NC(=O)c1cccc(Oc2ccc(NC(=O)C34CC5CC(CC(O)(C5)C3)C4)cc2)c1,train,6,0,1,367154
neg,NEG-C015322,NC(=O)c1cccc2[nH]c(-c3ccc([C@@H]4CCCN4)cc3F)nc12,train,4,0,1,206489
neg,NEG-C015323,NC(=O)c1cccc2c1CCCN2C(=O)C1CCC(F)(F)CC1,train,2,0,1,178828
neg,NEG-C015324,NC(=O)c1ccccc1CCC(=O)N1Cc2ccc(O)cc2C2(CC2)C1,train,8,0,1,313104
neg,NEG-C015325,NC(=O)c1ccccc1NC(=O)C1(c2ccccc2)CCCC1,train,4,0,1,252218
neg,NEG-C015326,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,train,8,0,1,483510
neg,NEG-C015327,NC(=O)c1ccccc1NC(=O)c1cccc2c(Cl)cccc12,train,5,0,1,198806
neg,NEG-C015328,NC(=O)c1ccccc1NC(=O)c1ccccc1CCc1ccccc1,train,5,0,1,331382
neg,NEG-C015330,NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1,train,5,0,1,162748
neg,NEG-C015331,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,train,5,0,1,546158
neg,NEG-C015333,NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12,train,4,0,1,27997
neg,NEG-C015335,NC(=O)c1cnc(NCCc2ccc(O)c(Cl)c2)nc1NCc1ccccc1,train,5,0,1,281487
neg,NEG-C015337,NC(=O)c1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O,train,5,0,1,441858
neg,NEG-C015338,NC(=O)c1n[nH]nc1NC(=O)CCC1CCCC1,train,5,0,1,18027
neg,NEG-C015340,NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1,train,5,0,1,524902
neg,NEG-C015341,NC(=O)c1nccnc1C(=O)Nc1cccc(-c2ncco2)c1,train,5,0,1,82919
neg,NEG-C015342,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N,train,5,0,1,442569
neg,NEG-C015345,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,train,4,0,1,460453
neg,NEG-C015347,NC(=O)c1sc2nsc(SCc3ccc(Cl)cc3)c2c1N,train,5,0,1,35893
neg,NEG-C015349,NC(=S)Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1,train,5,0,1,60100
neg,NEG-C015351,NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2cccc(Cl)c2)c1=O,train,8,0,1,116413
neg,NEG-C015352,NC(C(=O)Nc1ccc2c(c1)OCC(=O)N2)C1CCOCC1,train,5,0,1,103239
neg,NEG-C015354,NC(C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,train,8,0,1,353012
neg,NEG-C015355,NC(C(=O)O)c1ccc(C(F)(F)F)cc1,train,1,0,1,559900
neg,NEG-C015357,NC(CC(F)F)C(=O)Nc1ccc(C2CC(=O)NC(=O)N2)cc1,train,7,0,1,65670
neg,NEG-C015358,NC(CCC(=O)O)C(=O)O,train,4,0,1,427895
neg,NEG-C015359,NC(CCCC(N)C(=O)O)C(=O)O,train,5,0,1,431947
neg,NEG-C015360,NC(CCSSCCC(N)C(=O)O)C(=O)O,train,5,0,1,436401
neg,NEG-C015362,NC(CNC(=O)c1c[nH]cc1-c1ccc(F)cc1)C1CC1,train,7,0,1,134146
neg,NEG-C015363,NC(CNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)O,train,8,0,1,38754
neg,NEG-C015364,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,train,5,0,1,5016
neg,NEG-C015366,NC(Cc1[nH]nc2ccccc12)C(=O)NCc1cccc2c1CCCN2,train,5,0,1,290135
neg,NEG-C015368,NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,train,10,0,1,13458
neg,NEG-C015369,NC(Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,13062
neg,NEG-C015371,NC(Cc1ccc(O)c(O)c1)C(=O)O,train,5,0,1,440726
neg,NEG-C015372,NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,train,15,0,1,430305
neg,NEG-C015374,NC(N)=NCCCC[C@H](N)C(=O)O,train,16,0,1,432072
neg,NEG-C015376,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)O,train,5,0,1,465392
neg,NEG-C015377,NC(N)=NCCC[C@H](N)C(=O)O,train,4,0,1,557514
neg,NEG-C015379,NC(N)=NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O,train,8,0,1,343479
neg,NEG-C015380,NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1,train,5,0,1,380204
neg,NEG-C015382,NC(N)=NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC1CCCCC1,train,4,0,1,413284
neg,NEG-C015384,NC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,train,4,0,1,49452
neg,NEG-C015385,NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O,train,5,0,1,177873
neg,NEG-C015386,NC(N)=NOCC[C@H](N)C(=O)O,train,5,0,1,500622
neg,NEG-C015388,NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1,train,5,0,1,124362
neg,NEG-C015389,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,train,10,0,1,436248
neg,NEG-C015390,NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1,train,5,0,1,67930
neg,NEG-C015391,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,train,5,0,1,542709
neg,NEG-C015392,NC1(C(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cn3)c(F)c2)CC1,train,8,0,1,119104
neg,NEG-C015393,NC1(C(=O)Nc2ccc3nc(-c4ccccn4)[nH]c3c2)CCOCC1,train,4,0,1,214917
neg,NEG-C015394,NC1=C(c2nc(=O)c3ccccc3[nH]2)C(=O)CN1c1ccc(Cl)cc1,train,5,0,1,198857
neg,NEG-C015395,NC1=NC(=O)/C(=C/c2ccc(O)cc2)S1,train,5,0,1,8340
neg,NEG-C015396,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,train,5,0,1,539108
neg,NEG-C015398,NC1=NC(=O)[C@@H](Cc2c[nH]c3ccccc23)O1,train,5,0,1,22673
neg,NEG-C015399,NC1=NC(c2cn[nH]c2-c2ccccc2)n2c(nc3ccccc32)N1,train,13,0,2,202567
neg,NEG-C015401,NC1CCCC(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)C1,train,5,0,1,231495
neg,NEG-C015402,NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1,train,5,0,1,46126
neg,NEG-C015403,NCC(=O)N1CCC[C@H]1C(=O)O,train,1,0,1,431722
neg,NEG-C015405,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O,train,5,0,1,502545
neg,NEG-C015406,NCC(=O)NCC(=O)O,train,3,0,1,424830
neg,NEG-C015407,NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,30708
neg,NEG-C015411,NCC(O)c1ccc(O)c(O)c1,train,5,0,1,435608
neg,NEG-C015412,NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,train,5,0,1,502501
neg,NEG-C015414,NCCC(O)(P(=O)(O)O)P(=O)(O)O,train,5,0,1,419349
neg,NEG-C015416,NCCCC(N)(C(=O)O)C(F)F,train,9,0,1,428777
neg,NEG-C015418,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,train,5,0,1,500913
neg,NEG-C015420,NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O,train,8,0,1,396581
neg,NEG-C015422,NCCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O,train,5,0,1,34189
neg,NEG-C015423,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,4,0,1,420167
neg,NEG-C015424,NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)O,train,5,0,1,361017
neg,NEG-C015425,NCCCC[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)O,train,5,0,1,511661
neg,NEG-C015426,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,train,16,0,1,326469
neg,NEG-C015427,NCCCN(CCCCNCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1,train,4,0,1,401135
neg,NEG-C015429,NCCCOc1cc2ccccc2cc1C(=O)NCCOc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1O,train,8,0,1,412310
neg,NEG-C015430,NCCC[C@](N)(C(=O)O)C(F)F,train,5,0,1,428782
neg,NEG-C015431,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12,train,5,0,1,504227
neg,NEG-C015433,NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1,train,5,0,1,63696
neg,NEG-C015436,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,train,2,0,1,477459
neg,NEG-C015437,NCCOc1ccc(NC(=O)C2CCC(=O)NC2)cc1,train,5,0,1,73585
neg,NEG-C015438,NCCP(=O)(O)O,train,5,0,1,404861
neg,NEG-C015439,NCCS(=O)(=O)O,train,8,0,1,404843
neg,NEG-C015441,NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1,train,5,0,1,249101
neg,NEG-C015443,NC[C@H](O)c1ccc(O)c(O)c1,train,4,0,1,435653
neg,NEG-C015445,NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,train,4,0,1,197949
neg,NEG-C015446,NCc1ccc(OCCCc2sc(-c3ccc4c(c3)/C(=N/Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1,train,5,0,1,408540
neg,NEG-C015447,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,train,13,0,1,482984
neg,NEG-C015449,NS(=O)(=O)C1CCN(C(=O)c2ccc(C(=O)NC3CC3)cc2)C1,train,5,0,1,103391
neg,NEG-C015450,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,train,5,0,1,459135
neg,NEG-C015451,NS(=O)(=O)CC1CCCN(C(=O)c2cc3nc[nH]c3cc2F)C1,train,7,0,1,68549
neg,NEG-C015452,NS(=O)(=O)CC1CCCN(c2nc(C3CC3)ns2)C1,train,8,0,1,18497
neg,NEG-C015453,NS(=O)(=O)CC1CCCN1C(=O)NC1C2Cc3ccccc3C21,train,8,0,1,145674
neg,NEG-C015454,NS(=O)(=O)CCc1cn(-c2cccc3c2CCCC3)nn1,train,5,0,1,72095
neg,NEG-C015455,NS(=O)(=O)CCc1cn(-c2ccccc2C(F)(F)F)nn1,train,5,0,1,11408
neg,NEG-C015456,NS(=O)(=O)CCc1cn(Cc2ccc(F)c(Cl)c2)nn1,train,8,0,1,12498
neg,NEG-C015457,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1,train,8,0,1,521896
neg,NEG-C015458,NS(=O)(=O)Cc1cccc(C(=O)NC2CC23CCCCC3)c1,train,8,0,1,148366
neg,NEG-C015460,NS(=O)(=O)N1CCC(C(=O)NC2CCC(CO)CC2)CC1,train,8,0,1,53814
neg,NEG-C015461,NS(=O)(=O)N1CCC(C(=O)NCc2cccc3ccccc23)CC1,train,8,0,1,183578
neg,NEG-C015463,NS(=O)(=O)NCC1CCCN(c2nc3ccccc3s2)C1,train,8,0,1,49336
neg,NEG-C015464,NS(=O)(=O)NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO,train,8,0,1,13874
neg,NEG-C015465,NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,train,16,0,1,320713
neg,NEG-C015466,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O,train,8,0,1,533926
neg,NEG-C015467,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O,train,5,0,1,487213
neg,NEG-C015468,NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl,train,5,0,1,22398
neg,NEG-C015469,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F,train,8,0,1,479414
neg,NEG-C015470,NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,train,18,0,1,22357
neg,NEG-C015471,NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl,train,5,0,1,461403
neg,NEG-C015473,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,train,13,0,1,429709
neg,NEG-C015475,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,train,8,0,1,87530
neg,NEG-C015478,NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O,train,16,0,1,86925
neg,NEG-C015480,NS(=O)(=O)c1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1,train,8,0,1,81116
neg,NEG-C015482,NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1,train,8,0,1,116296
neg,NEG-C015483,NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1,train,5,0,1,116532
neg,NEG-C015485,NS(=O)(=O)c1ccc(C(=O)O)cc1,train,10,0,1,501406
neg,NEG-C015486,NS(=O)(=O)c1ccc(CC(=O)NC2(C(F)(F)F)CC2)s1,train,8,0,1,1291
neg,NEG-C015487,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,train,8,0,1,545205
neg,NEG-C015488,NS(=O)(=O)c1ccc(CCNC(=O)c2ccnc(C(=O)O)c2)cc1,train,8,0,1,90956
neg,NEG-C015489,NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)s1,train,8,0,1,304356
neg,NEG-C015490,NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2Cl)cc1,train,8,0,1,58891
neg,NEG-C015491,NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1,train,8,0,1,405290
neg,NEG-C015492,NS(=O)(=O)c1ccc(N2CCCC(OCC(F)(F)F)C2)c(C(=O)O)c1,train,5,0,1,510217
neg,NEG-C015493,NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1,train,13,0,1,4541
neg,NEG-C015494,NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3ccc4ccccc4n23)cc1,train,8,0,1,202477
neg,NEG-C015496,NS(=O)(=O)c1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1,train,5,0,1,293223
neg,NEG-C015497,NS(=O)(=O)c1ccc(NC(=S)N2CCOCC2)cc1,train,13,0,1,16474
neg,NEG-C015500,NS(=O)(=O)c1ccc(Nc2cc(=O)oc3ccccc23)cc1,train,7,0,1,84140
neg,NEG-C015501,NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3[nH]cnc3n2)cc1,train,6,0,1,348287
neg,NEG-C015502,NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1,train,5,0,1,57393
neg,NEG-C015503,NS(=O)(=O)c1cccc(CNC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1,train,5,0,1,376850
neg,NEG-C015504,NS(=O)(=O)c1cccc(NC(=O)C2C3Cc4c(Br)cccc4C32)c1,train,8,0,1,160921
neg,NEG-C015505,NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c12,train,5,0,1,34848
neg,NEG-C015506,NS(=O)(=O)c1ccccc1CNC(=O)C(O)C1CCCCC1,train,8,0,1,110580
neg,NEG-C015507,NS(=O)(=O)c1cccnc1NCC1(c2ccccc2)CCC1,train,4,0,1,137884
neg,NEG-C015508,NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1Cl,train,8,0,1,20405
neg,NEG-C015509,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,train,5,0,1,502531
neg,NEG-C015510,NS(=O)(=O)c1cnccc1Nc1ccc(Cl)c(Cl)c1,train,6,0,1,20413
neg,NEG-C015513,N[C@@H](CC(=O)NCC(=O)NC1CC1)Cc1cc(F)c(F)cc1F,train,5,0,1,98626
neg,NEG-C015514,N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O,train,8,0,1,118218
neg,NEG-C015515,N[C@@H](CC(=O)O)C(=O)O,train,17,0,1,424777
neg,NEG-C015516,N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1,train,3,0,1,119916
neg,NEG-C015517,N[C@@H](CCC(=O)NCC(=O)O)C(=O)O,train,5,0,1,431741
neg,NEG-C015518,N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(O)cc1)C(=O)NCC(=O)O)C(=O)O,train,8,0,1,190670
neg,NEG-C015519,N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O,train,5,0,1,357009
neg,NEG-C015520,N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,train,8,0,1,301918
neg,NEG-C015523,N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,139492
neg,NEG-C015525,N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O,train,8,0,1,155036
neg,NEG-C015527,N[C@@H](CCSSCC[C@H](N)C(=O)O)C(=O)O,train,5,0,1,436406
neg,NEG-C015528,N[C@@H](CNC(=O)C(=O)O)C(=O)O,train,5,0,1,427803
neg,NEG-C015529,N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,train,5,0,1,442559
neg,NEG-C015530,N[C@@H](CS(=O)(=O)O)C(=O)O,train,7,0,1,419397
neg,NEG-C015532,N[C@@H](Cc1c[nH]c2cc(Br)ccc12)C(=O)O,train,5,0,1,504069
neg,NEG-C015533,N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,train,10,0,1,13463
neg,NEG-C015534,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,13087
neg,NEG-C015535,N[C@@H](Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O,train,13,0,1,129967
neg,NEG-C015536,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,train,13,0,1,560019
neg,NEG-C015537,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,train,22,0,1,82727
neg,NEG-C015539,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,train,5,0,1,456234
neg,NEG-C015540,N[C@@H](Cc1ccc(O)c(-c2cc(C[C@H](N)C(=O)O)ccc2O)c1)C(=O)O,train,8,0,1,218104
neg,NEG-C015541,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O,train,5,0,1,558976
neg,NEG-C015542,N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O,train,4,0,1,439445
neg,NEG-C015543,N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,train,5,0,1,439579
neg,NEG-C015547,N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1,train,8,0,1,311150
neg,NEG-C015550,N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O,train,4,0,1,15308
neg,NEG-C015551,N[C@H](CC(=O)O)C(=O)O,train,4,0,1,424787
neg,NEG-C015553,N[C@H](CO)Cc1cnc[nH]1,train,3,0,1,428643
neg,NEG-C015554,N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1,train,5,0,1,278491
neg,NEG-C015555,N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC(O)C1,train,5,0,1,145301
neg,NEG-C015556,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,train,5,0,1,82785
neg,NEG-C015558,N[C@H]1CCCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCCCNC1=O,train,4,0,1,371972
neg,NEG-C015559,N[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1,train,5,0,1,65733
neg,NEG-C015563,N[C@]1(C(=O)O)CC[C@H](C(=O)O)C1,train,5,0,1,431654
neg,NEG-C015564,Nc1[nH]c(=O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,5,0,1,3613
neg,NEG-C015566,Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12,train,8,0,1,156478
neg,NEG-C015567,Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,train,5,0,1,198229
neg,NEG-C015568,Nc1c(-c2ccc(Br)cc2)nnn1-c1ccccc1,train,4,0,1,55936
neg,NEG-C015569,Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2ccnn12,train,5,0,1,287627
neg,NEG-C015570,Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccc(C(=O)O)cc1,train,10,0,1,116971
neg,NEG-C015571,Nc1c(-c2ccccc2)nsc1C(=O)O,train,5,0,1,8270
neg,NEG-C015572,Nc1c(-c2nnnn2-c2ccc(F)cc2)cnc2ccccc12,train,5,0,1,116594
neg,NEG-C015573,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,train,5,0,1,461627
neg,NEG-C015574,Nc1c(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)[nH]c(=O)[nH]c1=O,train,5,0,1,333051
neg,NEG-C015578,Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCOCC1,train,8,0,1,338546
neg,NEG-C015581,Nc1c(C(=O)Nc2ccccc2Nc2ccccc2)[nH]c(=O)[nH]c1=O,train,5,0,1,162800
neg,NEG-C015582,Nc1c(C(=O)O)ccnc1-c1ccccc1,train,8,0,1,505115
neg,NEG-C015583,Nc1c(C(=O)O)cnc2ccccc12,train,5,0,1,7997
neg,NEG-C015584,Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1,train,15,0,1,83043
neg,NEG-C015585,Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1,train,5,0,1,86378
neg,NEG-C015586,Nc1c(Cc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)[nH]c(=O)n1Cc1ccccc1,train,5,0,1,351586
neg,NEG-C015587,Nc1c(O)cccc1C(=O)O,train,2,0,1,433534
neg,NEG-C015589,Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1Cc1ccco1,train,8,0,1,302754
neg,NEG-C015591,Nc1cc(C(=O)O)ccc1O,train,5,0,1,433529
neg,NEG-C015592,Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,train,5,0,1,502279
neg,NEG-C015594,Nc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1,train,4,0,1,389506
neg,NEG-C015595,Nc1cc(Cl)c(S(=O)(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccccc1,train,8,0,1,203311
neg,NEG-C015597,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1,train,10,0,1,544660
neg,NEG-C015598,Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1,train,5,0,1,1607
neg,NEG-C015599,Nc1cc(S(=O)(=O)Nc2ccccc2Cl)ccc1Cl,train,7,0,1,448924
neg,NEG-C015601,Nc1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)cn1,train,5,0,1,202909
neg,NEG-C015603,Nc1ccc(C(=O)NCC(=O)O)cc1,train,17,0,1,439523
neg,NEG-C015604,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1,train,3,0,1,494605
neg,NEG-C015605,Nc1ccc(C(=O)O)c(O)c1,train,15,0,1,433521
neg,NEG-C015606,Nc1ccc(C(F)(F)F)nc1C(=O)O,train,8,0,1,432412
neg,NEG-C015607,Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F,train,6,0,1,302836
neg,NEG-C015608,Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F,train,6,0,1,80142
neg,NEG-C015609,Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1,train,5,0,1,276835
neg,NEG-C015610,Nc1ccc(O)c(C(=O)O)c1,train,10,0,1,433538
neg,NEG-C015611,Nc1ccc(O)c(Cc2cc(N)ccc2O)c1,train,10,0,2,42085
neg,NEG-C015613,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,train,10,0,1,8897
neg,NEG-C015614,Nc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1N,train,5,0,1,38062
neg,NEG-C015615,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,train,16,0,1,88244
neg,NEG-C015616,Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1,train,8,0,1,56302
neg,NEG-C015617,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,train,4,0,1,509104
neg,NEG-C015618,Nc1ccc(S(=O)(=O)Nc2cncc(Cl)n2)cc1,train,5,0,1,8902
neg,NEG-C015619,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,train,15,0,1,560048
neg,NEG-C015620,Nc1ccc(S(=O)(=O)c2ccc(Nc3ncnc4ccccc34)cc2)cc1,train,5,0,1,275759
neg,NEG-C015622,Nc1ccc([N+](=O)[O-])cc1C(=O)O,train,5,0,1,558197
neg,NEG-C015623,Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1,train,4,0,1,6513
neg,NEG-C015624,Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21,train,5,0,1,273817
neg,NEG-C015625,Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21,train,10,0,1,273822
neg,NEG-C015626,Nc1ccc2nc(SCc3ccc(C(=O)Nc4nccs4)cc3)sc2c1,train,5,0,1,200911
neg,NEG-C015627,Nc1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1,train,5,0,1,331812
neg,NEG-C015629,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,15,0,2,40390
neg,NEG-C015631,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,train,5,0,1,480308
neg,NEG-C015632,Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1,train,5,0,1,294831
neg,NEG-C015633,Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1,train,5,0,1,309063
neg,NEG-C015638,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,train,16,0,1,559182
neg,NEG-C015639,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,train,8,0,1,442689
neg,NEG-C015641,Nc1ccn2ncc(C(=O)N3CCOC(C(F)(F)F)C3)c2c1,train,5,0,1,39934
neg,NEG-C015642,Nc1cn(Cc2ccc(C(=O)NC3CC3)cc2)nc1C(F)(F)F,train,3,0,1,89825
neg,NEG-C015645,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,train,5,0,1,471779
neg,NEG-C015647,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1,train,5,0,1,447236
neg,NEG-C015648,Nc1nc(=O)c2[nH]cc(Cc3cccnc3)c2[nH]1,train,5,0,1,22810
neg,NEG-C015649,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1,train,8,0,1,539100
neg,NEG-C015650,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,train,8,0,1,290898
neg,NEG-C015653,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1,train,5,0,1,1098
neg,NEG-C015654,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,train,5,0,1,502750
neg,NEG-C015655,Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1,train,5,0,1,432646
neg,NEG-C015656,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,train,13,0,1,250524
neg,NEG-C015660,Nc1nc(=O)c2ncn(COC(CO)CO)c2[nH]1,train,18,0,1,441878
neg,NEG-C015662,Nc1nc(=O)c2ncn(C[C@H](CO)CCO)c2[nH]1,train,4,0,1,5084
neg,NEG-C015663,Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,train,4,0,1,3618
neg,NEG-C015665,Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,train,5,0,1,5074
neg,NEG-C015666,Nc1nc(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1,train,10,0,1,3479
neg,NEG-C015667,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I,train,4,0,1,439999
neg,NEG-C015668,Nc1nc(=O)n2ccnc2[nH]1,train,5,0,1,427518
neg,NEG-C015670,Nc1nc(C2CC2)ncc1C(=O)Nc1cccc(C(=O)N2CCOCC2)c1,train,8,0,1,257332
neg,NEG-C015672,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,train,9,0,1,542603
neg,NEG-C015673,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,train,5,0,1,446715
neg,NEG-C015675,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,train,10,0,1,2331
neg,NEG-C015677,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,train,16,0,1,3162
neg,NEG-C015679,Nc1nc(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,train,8,0,1,435924
neg,NEG-C015680,Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12,train,8,0,1,386901
neg,NEG-C015681,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-],train,5,0,1,537336
neg,NEG-C015682,Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12,train,5,0,1,124935
neg,NEG-C015683,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F,train,5,0,1,83564
neg,NEG-C015685,Nc1nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1,train,5,0,1,85873
neg,NEG-C015686,Nc1nc(Oc2ccc(I)cc2)cc(=O)[nH]1,train,8,0,1,7959
neg,NEG-C015687,Nc1nc(S)c2[nH]cnc2n1,train,5,0,1,500655
neg,NEG-C015688,Nc1nc(S)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1,train,5,0,1,3464
neg,NEG-C015690,Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2C3O)c(=O)[nH]1,train,6,0,1,292158
neg,NEG-C015691,Nc1nc2c(s1)C[C@@H](NC(=O)c1ccncc1)CC2,train,5,0,1,42482
neg,NEG-C015692,Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)cc1,train,5,0,1,82131
neg,NEG-C015693,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3,train,8,0,1,521762
neg,NEG-C015694,Nc1ncc(-c2cccc(N3CCNCC3)c2)cc1C(=O)Nc1ccncc1,train,5,0,1,314134
neg,NEG-C015698,Nc1ncc2c(c1C(=O)O)CCC2,train,10,0,1,558989
neg,NEG-C015699,Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1,train,13,0,1,4660
neg,NEG-C015700,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,train,5,0,1,506481
neg,NEG-C015701,Nc1nccc(C(F)(F)F)c1C(=O)O,train,8,0,1,432433
neg,NEG-C015703,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl,train,6,0,1,546653
neg,NEG-C015704,Nc1nccc(Oc2ccc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl,train,5,0,1,361704
neg,NEG-C015706,Nc1nccc2cc(C(=O)O)ccc12,train,3,0,1,8012
neg,NEG-C015708,Nc1nccnc1C(=O)Nc1ccccc1-c1ncn[nH]1,train,8,0,1,37333
neg,NEG-C015710,Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-],train,5,0,1,441914
neg,NEG-C015711,Nc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CCO2,train,5,0,1,318594
neg,NEG-C015712,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1,train,4,0,1,447943
neg,NEG-C015714,Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O,train,4,0,1,172705
neg,NEG-C015715,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,train,5,0,1,1088
neg,NEG-C015718,Nc1ncnc2c1ncn2CCOCP(=O)(O)O,train,10,0,1,435883
neg,NEG-C015720,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,train,18,0,1,3506
neg,NEG-C015721,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,train,8,0,1,4766
neg,NEG-C015722,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,train,32,0,1,4702
neg,NEG-C015724,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,train,16,0,2,76241
neg,NEG-C015725,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,train,8,0,1,4686
neg,NEG-C015727,Nc1ncnc2nc(SCc3ccc(Cl)cc3Cl)[nH]c12,train,8,0,1,34950
neg,NEG-C015728,Nc1ncnc2nc[nH]c12,train,28,0,1,427454
neg,NEG-C015729,Nc1nnc(CC(=O)N/N=C/c2ccccc2OCc2ccccc2F)s1,train,5,0,1,203745
neg,NEG-C015730,Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1,train,13,0,1,248634
neg,NEG-C015732,Nc1nnc(SCC(=O)Nc2nnc(C(F)(F)F)s2)s1,train,5,0,1,432467
neg,NEG-C015733,Nc1nnc(SCc2ccccc2CSc2nnc(N)s2)s1,train,5,0,1,24720
neg,NEG-C015735,Nc1nonc1C(=Nc1ccc(F)c(Br)c1)NO,train,8,0,1,444417
neg,NEG-C015737,Nc1nonc1C(=O)N/N=C/c1c2ccccc2cc2ccccc12,train,4,0,1,199361
neg,NEG-C015739,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,train,3,0,1,491805
neg,NEG-C015741,Nn1c(COc2ccccc2)nnc1SCC(=O)c1ccc2c(c1)CCCC2,train,5,0,1,313747
neg,NEG-C015742,Nn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(Cl)cc1,train,4,0,1,344916
neg,NEG-C015743,Nn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1ccc(Cl)c(Cl)c1,train,5,0,1,274312
neg,NEG-C015744,O/N=C(/Cc1nc2ccccc2[nH]1)c1cccs1,train,8,0,1,37216
neg,NEG-C015745,O=C(/C=C/C#Cc1cccc(NS(=O)(=O)c2ccccc2)c1)NO,train,8,0,1,465908
neg,NEG-C015746,O=C(/C=C/CCc1ccc(O)cc1)CCc1ccc(O)cc1,train,5,0,1,534103
neg,NEG-C015747,O=C(/C=C/c1cc(O)c2oc(-c3ccc(O)c(O)c3)c(C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)c2c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,8,0,1,415689
neg,NEG-C015748,O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO,train,6,0,1,339465
neg,NEG-C015749,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCC1CCCCC1,train,4,0,1,182327
neg,NEG-C015751,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1cccc(O)c1,train,8,0,1,161523
neg,NEG-C015752,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccccc1,train,8,0,1,161495
neg,NEG-C015753,O=C(/C=C/c1ccc(O)c(O)c1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,278070
neg,NEG-C015755,O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,train,5,0,1,472517
neg,NEG-C015756,O=C(/C=C/c1ccc(O)c(O)c1)OC1(C(=O)O)C[C@@H](O)C(O)[C@H](O)C1,train,10,0,2,136376
neg,NEG-C015758,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,train,5,0,1,488353
neg,NEG-C015759,O=C(/C=C/c1ccc(O)c(O)c1)OC1C=C(C(=O)O)OC(C(=O)O)C1O,train,5,0,1,121824
neg,NEG-C015760,O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(O)(C(=O)O)C[C@@H]1O,train,8,0,1,136412
neg,NEG-C015761,O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O,train,21,0,2,136396
neg,NEG-C015762,O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@H]1O,train,8,0,1,376284
neg,NEG-C015763,O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)CC(O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,train,5,0,1,413661
neg,NEG-C015766,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OC2CCCCC2O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,324751
neg,NEG-C015767,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,492673
neg,NEG-C015768,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O,train,8,0,1,403735
neg,NEG-C015769,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,314374
neg,NEG-C015770,O=C(/C=C/c1ccc(O)c(O)c1)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,338678
neg,NEG-C015771,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](O)C(=O)O,train,5,0,1,39089
neg,NEG-C015772,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)O,train,18,0,1,329723
neg,NEG-C015773,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(C(=O)O)=C[C@@H](O)[C@H]1O,train,5,0,1,129249
neg,NEG-C015776,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O,train,8,0,1,376167
neg,NEG-C015777,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,train,10,0,1,136381
neg,NEG-C015778,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@H]1O,train,10,0,1,376175
neg,NEG-C015779,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](OC2CCCCC2O)O[C@H](CO)[C@H]1O,train,5,0,1,324746
neg,NEG-C015780,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,8,0,1,403727
neg,NEG-C015783,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,5,0,1,205415
neg,NEG-C015786,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,train,13,0,1,376154
neg,NEG-C015787,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,399941
neg,NEG-C015788,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,403746
neg,NEG-C015789,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,train,8,0,1,324733
neg,NEG-C015790,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](OCCc2ccc(O)c(O)c2)O[C@@H]1CO,train,5,0,1,403717
neg,NEG-C015791,O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O,train,10,0,2,84776
neg,NEG-C015792,O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1O,train,5,0,1,314462
neg,NEG-C015793,O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,train,8,0,1,314407
neg,NEG-C015794,O=C(/C=C/c1ccc(O)c(O)c1/C(=C\c1ccc(O)c(O)c1)C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,7,0,1,415744
neg,NEG-C015795,O=C(/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,5,0,1,383738
neg,NEG-C015796,O=C(/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,8,0,1,367725
neg,NEG-C015797,O=C(/C=C/c1ccc(O)c2c1C(C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C(c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,8,0,1,415723
neg,NEG-C015798,O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,10,0,1,390879
neg,NEG-C015800,O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,5,0,1,383361
neg,NEG-C015801,O=C(/C=C/c1ccc(O)cc1)C(C(=O)/C=C/c1ccc(O)cc1)C(=O)Nc1ccccc1,train,5,0,1,383536
neg,NEG-C015804,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,train,5,0,1,467635
neg,NEG-C015805,O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2ccc(O)cc12,train,5,0,1,246467
neg,NEG-C015806,O=C(/C=C/c1ccc(O)cc1)NCCc1ccc(O)cc1,train,5,0,1,169424
neg,NEG-C015807,O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,5,0,1,208450
neg,NEG-C015809,O=C(/C=C/c1ccc(O)cc1)OC1[C@H](O)CC(O)(C(=O)O)C[C@H]1O,train,5,0,1,136343
neg,NEG-C015810,O=C(/C=C/c1ccc(O)cc1)OCC1=CC2OC(=O)C3=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]1[C@@H]32,train,8,0,1,377674
neg,NEG-C015811,O=C(/C=C/c1ccc(O)cc1)OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,train,5,0,1,369116
neg,NEG-C015812,O=C(/C=C/c1ccc(O)cc1)OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,train,5,0,1,324822
neg,NEG-C015813,O=C(/C=C/c1ccc(O)cc1)OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O,train,8,0,1,335025
neg,NEG-C015815,O=C(/C=C/c1ccc(O)cc1)OC[C@@H](O)COC1OC(CO)C(O)C(O)C1O,train,8,0,1,232530
neg,NEG-C015816,O=C(/C=C/c1ccc(O)cc1)OC[C@@]1(O)C=C[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,train,8,0,1,379269
neg,NEG-C015817,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](O/C(=C/c2ccccc2)C(=O)O)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,365896
neg,NEG-C015818,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,366041
neg,NEG-C015819,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O,train,6,0,1,408426
neg,NEG-C015820,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,train,14,0,1,405383
neg,NEG-C015821,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,497957
neg,NEG-C015822,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](O[C@@]2(CO)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,train,7,0,1,324832
neg,NEG-C015823,O=C(/C=C/c1ccc(O)cc1)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H]2O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@@H]1O,train,8,0,1,418795
neg,NEG-C015824,O=C(/C=C/c1ccc(O)cc1)OC[C@]12O[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12,train,8,0,1,369182
neg,NEG-C015826,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12,train,8,0,1,405418
neg,NEG-C015827,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,train,5,0,1,405336
neg,NEG-C015829,O=C(/C=C/c1ccc(O)cc1)O[C@H](CO)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,232517
neg,NEG-C015830,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H](CO)[C@@H](O)[C@@H]1O,train,5,0,1,415820
neg,NEG-C015832,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@H](OC2CCCCC2O)O[C@H](CO)[C@@H](O)[C@@H]1O,train,8,0,1,488740
neg,NEG-C015833,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O,train,5,0,1,84727
neg,NEG-C015834,O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O,train,8,0,1,84597
neg,NEG-C015835,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,train,8,0,1,314895
neg,NEG-C015837,O=C(/C=C/c1ccc(O)cc1)c1ccccc1,train,6,0,1,84499
neg,NEG-C015838,O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,4,0,1,399838
neg,NEG-C015839,O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc(O)cc1O,train,5,0,1,314875
neg,NEG-C015840,O=C(/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1)c1ccc(O)cc1O,train,8,0,1,387466
neg,NEG-C015841,O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO,train,13,0,1,88081
neg,NEG-C015845,O=C(/C=C/c1ccccc1)OC1C(O)CC(O)(C(=O)O)CC1O,train,8,0,1,518550
neg,NEG-C015846,O=C(/C=C/c1ccccc1)OCC1=CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,train,5,0,1,379193
neg,NEG-C015847,O=C(/C=C/c1ccccc1)OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,train,7,0,1,334836
neg,NEG-C015851,O=C(/C=C/c1ccccc1)c1ccc(O)cc1,train,8,0,1,84491
neg,NEG-C015852,O=C(/C=C/c1ccccc1)c1ccccc1O,train,5,0,1,84515
neg,NEG-C015854,O=C(/C=C/c1ccccc1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,101728
neg,NEG-C015856,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,train,8,0,1,546637
neg,NEG-C015857,O=C(/C=C\Nc1cccc([N+](=O)[O-])c1)c1ccccc1,train,8,0,1,83993
neg,NEG-C015858,O=C(C(O)C(O)c1nc2ccccc2[nH]1)N1CCN(c2ncccn2)CC1,train,8,0,1,219719
neg,NEG-C015859,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2[nH]ncc2C1,train,5,0,1,453595
neg,NEG-C015860,O=C(C(c1ccc(F)cc1)C1CC1)N1CCc2c([nH]c(=O)[nH]c2=O)C1,train,6,0,1,209572
neg,NEG-C015861,O=C(C(c1ccccc1)n1sc2ccccc2c1=O)N1C[C@H](CO)[C@@H](CO)C1,train,8,0,1,313220
neg,NEG-C015863,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21,train,4,0,1,533273
neg,NEG-C015864,O=C(C1CC1)N1CCc2ccc(S(=O)(=O)NCc3ccn[nH]3)cc21,train,5,0,1,135918
neg,NEG-C015865,O=C(C1CCC(F)(F)CC1)N1CCC(C(=O)O)(c2ccccc2)C1,train,8,0,1,220328
neg,NEG-C015866,O=C(C1CCC(F)(F)CC1)N1CCCC(c2nc(=O)[nH][nH]2)C1,train,8,0,1,75115
neg,NEG-C015868,O=C(C1CCCCC1)N1CCCC(c2nc3ccccc3[nH]2)C1,train,5,0,1,266697
neg,NEG-C015869,O=C(C1CCN(C(=O)N2CCCC2)CC1)N1CCC(c2n[nH]c(=O)o2)CC1,train,5,0,1,236339
neg,NEG-C015870,O=C(C1CCN(S(=O)(=O)c2ccc(-c3ccn[nH]3)o2)CC1)N1CCN(c2ccccn2)CC1,train,8,0,1,341441
neg,NEG-C015871,O=C(C1CCc2n[nH]nc2C1)N1CCn2c(cnc2C(F)(F)F)C1,train,5,0,1,63681
neg,NEG-C015872,O=C(C1COc2ccccc21)N1CCC(C(=O)O)(C(F)(F)F)C1,train,5,0,1,87583
neg,NEG-C015873,O=C(C1COc2ccccc2C1)N1CCC(C(=O)O)(C(F)(F)F)C1,train,5,0,1,126362
neg,NEG-C015875,O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O,train,8,0,1,205456
neg,NEG-C015876,O=C(CC(=O)N1CCOC(c2cccs2)C1)NCC(F)(F)F,train,8,0,1,43140
neg,NEG-C015877,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,train,13,0,2,509908
neg,NEG-C015878,O=C(CC(C(=O)O)c1c[nH]c2ccccc12)c1ccc(F)cc1F,train,5,0,1,198902
neg,NEG-C015879,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1,train,5,0,1,516734
neg,NEG-C015880,O=C(CC(NC1CCCC1)C(=O)O)Nc1cccc(Cl)c1,train,8,0,1,101949
neg,NEG-C015881,O=C(CC(NCCc1ccccc1)C(=O)O)Nc1ccc(OC(F)F)cc1,train,8,0,1,251571
neg,NEG-C015882,O=C(CC(O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,8,0,1,411117
neg,NEG-C015884,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,train,5,0,1,551088
neg,NEG-C015885,O=C(CC(c1ccccc1)c1ccccc1)NCCc1c[nH]c2ccccc12,train,5,0,1,375402
neg,NEG-C015886,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,train,2,0,1,544587
neg,NEG-C015887,O=C(CC(c1ccccc1)n1cccc1)Nc1ccc(Cl)cn1,train,5,0,1,203046
neg,NEG-C015888,O=C(CC(c1ccccc1)n1cccc1)Nc1ccc(Cl)nc1,train,8,0,1,203091
neg,NEG-C015889,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,train,7,0,1,518057
neg,NEG-C015890,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,train,5,0,1,518085
neg,NEG-C015892,O=C(CC(c1ccsc1)n1cnnn1)Nc1ccc(Cl)cn1,train,13,0,2,36686
neg,NEG-C015893,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2,train,8,0,1,542833
neg,NEG-C015894,O=C(CC1(Cn2cnnn2)CCCCC1)NCCCc1nnc2ccccn12,train,3,0,1,269635
neg,NEG-C015895,O=C(CC1(Cn2cnnn2)CCCCC1)NCCc1c[nH]c2ccc(Cl)cc12,train,5,0,1,294441
neg,NEG-C015896,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1,train,2,0,1,477805
neg,NEG-C015897,O=C(CC1(O)C(=O)Nc2ccc(Cl)cc21)c1cccs1,train,5,0,1,55320
neg,NEG-C015899,O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc2ccccc2c1,train,5,0,1,274996
neg,NEG-C015900,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,train,8,0,1,450684
neg,NEG-C015901,O=C(CC1(n2cccc2)CCOCC1)Nc1ccc(Cl)cn1,train,5,0,1,133295
neg,NEG-C015903,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,train,5,0,1,550407
neg,NEG-C015904,O=C(CC1=CCCCC1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,259039
neg,NEG-C015905,O=C(CC1C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,368459
neg,NEG-C015906,O=C(CC1C(C(=O)OCCc2ccc(O)c(O)c2)=COC2COC(O)C21)OCCc1ccc(O)c(O)c1,train,5,0,1,386532
neg,NEG-C015907,O=C(CC1C=CCC1)NC(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,92402
neg,NEG-C015908,O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1,train,8,0,1,505935
neg,NEG-C015909,O=C(CC1CC2CCC(C1)N2)Nc1ccc2nc(-c3ccco3)[nH]c2c1,train,6,0,1,287570
neg,NEG-C015910,O=C(CC1CCC2CC12)NS(=O)(=O)c1cc2c(cc1Cl)OCCO2,train,8,0,1,133662
neg,NEG-C015911,O=C(CC1CCCC(=O)N1)NCc1nnc(C2CC2)n1C1CC1,train,7,0,1,151463
neg,NEG-C015914,O=C(CC1CCCC1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12,train,5,0,1,491817
neg,NEG-C015916,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,train,5,0,1,536119
neg,NEG-C015917,O=C(CC1CCCCC1)Nc1cccc(-n2cnnn2)c1,train,8,0,1,103630
neg,NEG-C015918,O=C(CC1CCCCCC1)N1CCC(O)(C(=O)O)CC1,train,8,0,1,114573
neg,NEG-C015919,O=C(CC1CCCCN1S(=O)(=O)c1ccc(F)cc1)NCc1cccnc1,train,5,0,1,258415
neg,NEG-C015921,O=C(CC1CCNC1)Nc1cccc(-c2cnco2)c1,train,5,0,1,96289
neg,NEG-C015922,O=C(CC1CCS(=O)(=O)C1)NNC(=O)C1CCCCC1,train,8,0,1,52850
neg,NEG-C015923,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,469073
neg,NEG-C015924,O=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1,train,5,0,1,504348
neg,NEG-C015925,O=C(CC1CNC2CCCCC12)Nc1cncc(-c2ccn[nH]2)c1,train,5,0,1,228946
neg,NEG-C015926,O=C(CC1CSc2ccccc2NC1=O)Nc1ccccc1,train,5,0,1,164495
neg,NEG-C015927,O=C(CC1NC(=O)N(CCc2ccccc2)C1=O)N[C@H](CO)Cc1ccccc1,train,5,0,1,339754
neg,NEG-C015928,O=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12,train,5,0,1,398117
neg,NEG-C015930,O=C(CC1OCCc2ccccc21)NS(=O)(=O)Cc1cccc(F)c1F,train,8,0,1,206098
neg,NEG-C015931,O=C(CC1OCCc2ccccc21)NS(=O)(=O)c1ccccc1,train,5,0,1,169609
neg,NEG-C015932,O=C(CC1Sc2ccccc2NC1=O)NC1CCCCC1,train,8,0,1,142232
neg,NEG-C015934,O=C(CC=Cc1ccccc1F)N[C@H]1CCN(c2cc(=O)[nH]c(=O)[nH]2)C1,train,8,0,1,213316
neg,NEG-C015935,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,train,5,0,1,516530
neg,NEG-C015936,O=C(CCC(=O)N/N=C/c1ccc[nH]1)N/N=C/c1ccc[nH]1,train,13,0,1,67447
neg,NEG-C015938,O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F,train,5,0,1,533303
neg,NEG-C015939,O=C(CCC(=O)Nc1ccccc1)NNC(=O)Nc1ccccc1,train,8,0,1,172501
neg,NEG-C015940,O=C(CCC(=O)Nc1ccccc1)NNC(=O)c1ccco1,train,8,0,1,90892
neg,NEG-C015941,O=C(CCC(=O)Nc1noc2ccccc12)NCCc1ccc(Cl)cc1,train,5,0,1,244904
neg,NEG-C015943,O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12,train,8,0,1,282228
neg,NEG-C015944,O=C(CCC(F)(F)F)N1CCCC(c2n[nH]c(C3CC3)n2)C1,train,8,0,1,73102
neg,NEG-C015946,O=C(CCC(F)(F)F)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,train,1,0,1,98686
neg,NEG-C015947,O=C(CCC1CCC1)NCc1ccc(C(=O)O)cc1,train,5,0,1,104536
neg,NEG-C015948,O=C(CCC1CCCC1)Nc1ccc(C(=O)c2ccccc2)cc1,train,6,0,1,316407
neg,NEG-C015949,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,train,4,0,1,536109
neg,NEG-C015950,O=C(CCC1CCCC1)Nc1nc(-c2ccc(F)cc2)cs1,train,5,0,1,174829
neg,NEG-C015952,O=C(CCC1CCCCC1)Nc1cccc(Br)c1,train,4,0,1,105060
neg,NEG-C015953,O=C(CCC1CCCNC1)NCc1ccccc1C(=O)O,train,5,0,1,148151
neg,NEG-C015954,O=C(CCC1CCCO1)Nc1nc2ccc(Cl)cc2s1,train,5,0,1,62937
neg,NEG-C015955,O=C(CCC1CCCOC1)NS(=O)(=O)Cc1cccc(F)c1,train,8,0,1,514385
neg,NEG-C015957,O=C(CCC1CCNC1)NCCn1c(=O)[nH]c2ccccc21,train,5,0,1,148853
neg,NEG-C015958,O=C(CCC1CCNC1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1,train,8,0,1,133704
neg,NEG-C015959,O=C(CCC1CCNC1)Nc1ccc(-c2nccs2)cc1,train,4,0,1,139627
neg,NEG-C015963,O=C(CCC1CCNCC1)Nc1ccc(-c2ncn[nH]2)cc1,train,4,0,1,146229
neg,NEG-C015964,O=C(CCC1Cc2ccccc2NC1=O)NCc1ccc(-n2ccnc2)nc1,train,5,0,1,311593
neg,NEG-C015965,O=C(CCC1Cc2ccccc2NC1=O)Nc1c(-c2ccccc2)[nH][nH]c1=O,train,8,0,1,309037
neg,NEG-C015966,O=C(CCC1NC(=O)c2ccccc2NC1=O)NCC(c1ccc(F)cc1)c1c[nH]c2ccccc12,train,5,0,1,397936
neg,NEG-C015967,O=C(CCC1NC(=O)c2ccccc2NC1=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,5,0,1,398102
neg,NEG-C015968,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,train,16,0,1,481218
neg,NEG-C015969,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,train,8,0,1,496957
neg,NEG-C015972,O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO,train,8,0,1,400592
neg,NEG-C015975,O=C(CCCCCCC(=O)Nc1cccnc1)NO,train,8,0,1,50273
neg,NEG-C015977,O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O,train,8,0,1,543455
neg,NEG-C015978,O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O,train,8,0,1,543367
neg,NEG-C015979,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,train,8,0,1,543349
neg,NEG-C015980,O=C(CCCCCCCCc1ccccc1)c1c(O)cccc1O,train,4,0,1,322496
neg,NEG-C015981,O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO,train,8,0,1,368301
neg,NEG-C015982,O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO,train,4,0,1,366967
neg,NEG-C015983,O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,train,5,0,1,551128
neg,NEG-C015984,O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc2C1,train,6,0,1,354872
neg,NEG-C015985,O=C(CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1)NO,train,5,0,1,254727
neg,NEG-C015986,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCc1ccc(O)cc1,train,5,0,1,233330
neg,NEG-C015987,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1,train,5,0,1,480039
neg,NEG-C015989,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,train,5,0,1,512497
neg,NEG-C015991,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2,train,5,0,1,542217
neg,NEG-C015992,O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,train,5,0,1,493760
neg,NEG-C015994,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,train,8,0,1,515768
neg,NEG-C015997,O=C(CCCc1c[nH]c2ccccc12)NCC(=O)NCc1ccco1,train,8,0,1,256228
neg,NEG-C015998,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,train,5,0,1,543176
neg,NEG-C015999,O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1,train,5,0,1,331309
neg,NEG-C016000,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21,train,8,0,1,545129
neg,NEG-C016001,O=C(CCCc1ccccc1)NCc1nnnn1C1CCCCC1,train,5,0,1,233610
neg,NEG-C016002,O=C(CCCc1ccccc1)Nc1ccc2c(c1)CCC(=O)N2,train,8,0,1,252237
neg,NEG-C016003,O=C(CCCc1ccccn1)Nc1cnc2ccccc2c1,train,5,0,1,206710
neg,NEG-C016004,O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1nncs1,train,16,0,1,57482
neg,NEG-C016005,O=C(CCCc1nc(-c2ccccc2)no1)Nc1nccs1,train,5,0,1,88312
neg,NEG-C016006,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,train,8,0,1,486273
neg,NEG-C016008,O=C(CCCc1nc2ccccc2[nH]1)NC1CCCC1,train,8,0,1,145262
neg,NEG-C016009,O=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)NCCc1c[nH]c2ccccc12,train,8,0,1,374875
neg,NEG-C016012,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,8,0,1,311459
neg,NEG-C016015,O=C(CCCn1cccc1)Nc1nnc(C(F)(F)F)s1,train,8,0,1,11505
neg,NEG-C016016,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,491866
neg,NEG-C016019,O=C(CCCn1cnnn1)Nc1nc2ccc(OC(F)(F)F)cc2s1,train,8,0,1,36873
neg,NEG-C016021,O=C(CCN1C(=O)NC2(CCCC2)C1=O)NCCc1ccc2c(c1)OCCO2,train,5,0,1,295177
neg,NEG-C016022,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cc(Cl)ccc1Cl,train,3,0,1,116859
neg,NEG-C016023,O=C(CCN1CCCC1=O)Nc1ccc2cc(Cl)cnc2n1,train,5,0,1,89473
neg,NEG-C016024,O=C(CCN1CCCCC1)NNC(=S)NC(=O)c1ccc(Br)cc1,train,5,0,1,144690
neg,NEG-C016025,O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1,train,9,0,1,332232
neg,NEG-C016029,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,train,8,0,1,486682
neg,NEG-C016031,O=C(CCNc1c(-c2ccc(F)cc2)nc2cnccn12)NCc1ccccn1,train,5,0,1,306814
neg,NEG-C016032,O=C(CCNc1cnc2cnccn12)NCCN1CCc2ccccc2C1,train,5,0,1,293566
neg,NEG-C016034,O=C(CCNc1ncccn1)NCC(c1ccc(F)cc1)c1c[nH]c2ccccc12,train,5,0,1,350828
neg,NEG-C016035,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,5,0,1,492082
neg,NEG-C016036,O=C(CCNc1ncnc2nc[nH]c12)N[C@@H](CO)Cc1ccccc1,train,5,0,1,181652
neg,NEG-C016037,O=C(CCO)c1ccc(O)cc1,train,5,0,1,439772
neg,NEG-C016040,O=C(CCSC1=NCCS1)Nc1ccc(Cl)cc1,train,8,0,1,25083
neg,NEG-C016041,O=C(CCSC1=NCCS1)Nc1ccccc1Cl,train,7,0,1,25075
neg,NEG-C016042,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1,train,5,0,1,472611
neg,NEG-C016043,O=C(CCSCc1nc(=O)c2ccccc2[nH]1)N1C2CCC1CC(O)C2,train,5,0,1,262323
neg,NEG-C016044,O=C(CCSc1ccc2ccccc2n1)Nc1ccc(F)cc1,train,5,0,1,201852
neg,NEG-C016045,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,train,5,0,1,453564
neg,NEG-C016046,O=C(CCSc1nc(=O)c2ccccc2[nH]1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,331989
neg,NEG-C016048,O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1,train,5,0,1,412677
neg,NEG-C016049,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cccnc1,train,4,0,1,489149
neg,NEG-C016050,O=C(CCc1c[nH]c2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1,train,5,0,1,335304
neg,NEG-C016051,O=C(CCc1c[nH]c2ccccc12)N1CCCN(C2CCN(CC3CC3)C2=O)CC1,train,2,0,1,371343
neg,NEG-C016053,O=C(CCc1cc(=O)[nH]o1)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,457386
neg,NEG-C016055,O=C(CCc1ccc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cn1)NO,train,5,0,1,346452
neg,NEG-C016056,O=C(CCc1ccc(F)c(Cl)c1)N1CCC(c2cccs2)S(=O)(=O)CC1,train,5,0,1,212387
neg,NEG-C016057,O=C(CCc1ccc(O)c(O)c1)CCC(O)Cc1ccc(O)c(O)c1,train,5,0,1,261008
neg,NEG-C016063,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)c(O)c1,train,8,0,1,260934
neg,NEG-C016065,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,train,8,0,1,319026
neg,NEG-C016066,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,train,5,0,1,88795
neg,NEG-C016068,O=C(CCc1ccc(O)cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O,train,7,0,1,318974
neg,NEG-C016072,O=C(CCc1ccc2cc[nH]c2c1)NCc1cccc(Cl)c1,train,5,0,1,205641
neg,NEG-C016073,O=C(CCc1ccc2ccccc2n1)NCC(=O)Nc1ccc(Cl)cc1,train,5,0,1,277137
neg,NEG-C016074,O=C(CCc1ccc2ccccc2n1)Nc1cccc2cc[nH]c12,train,5,0,1,276582
neg,NEG-C016075,O=C(CCc1cccc(Br)c1)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,train,5,0,1,223218
neg,NEG-C016076,O=C(CCc1cccc(Cl)c1)NCC(O)c1cccs1,train,2,0,1,92353
neg,NEG-C016077,O=C(CCc1cccc(F)c1F)N1CCCC(c2n[nH]c(=O)o2)C1,train,8,0,1,130049
neg,NEG-C016078,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,train,5,0,1,533016
neg,NEG-C016079,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,train,6,0,1,515786
neg,NEG-C016080,O=C(CCc1ccccc1)N/N=C/c1cccc2ccccc12,train,8,0,1,277788
neg,NEG-C016084,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,train,5,0,1,474615
neg,NEG-C016085,O=C(CCc1ccccc1)NNC(=O)C(c1ccccc1)c1ccccc1,train,5,0,1,350908
neg,NEG-C016087,O=C(CCc1ccccc1)Nc1c(-c2ccc(F)cc2)nc2ccccn12,train,8,0,1,329120
neg,NEG-C016088,O=C(CCc1ccccc1)Nc1cc(-c2ccco2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,train,3,0,1,383508
neg,NEG-C016089,O=C(CCc1ccccc1)Nc1cc(C(F)(F)F)ccc1Cl,train,4,0,1,118436
neg,NEG-C016090,O=C(CCc1ccccc1)Nc1ccc(CC(=O)NC2CC2)cc1,train,8,0,1,286867
neg,NEG-C016091,O=C(CCc1ccccc1)Nc1ccc2c(c1)Cc1ccccc1-2,train,4,0,1,330808
neg,NEG-C016092,O=C(CCc1ccccc1)Nc1cccc(N2CCCC2=O)c1,train,3,0,1,252223
neg,NEG-C016093,O=C(CCc1ccccc1)Nc1cccc(NC(=O)c2ccccc2C(=O)O)c1,train,5,0,1,349211
neg,NEG-C016094,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,train,8,0,1,528022
neg,NEG-C016095,O=C(CCc1ccccc1)Nc1nc2ccc(Cl)cc2s1,train,8,0,1,118633
neg,NEG-C016096,O=C(CCc1ccccc1)Nc1nnc(COc2ccccc2)o1,train,8,0,1,207345
neg,NEG-C016097,O=C(CCc1ccccc1)Nc1sc2c(c1C(=O)O)CCCC2,train,8,0,1,215479
neg,NEG-C016098,O=C(CCc1ccccc1)c1c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,train,8,0,1,552628
neg,NEG-C016099,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,train,8,0,1,453372
neg,NEG-C016102,O=C(CCc1csc(NC(=O)c2ccc(F)cc2)n1)NC1CCCC1,train,8,0,1,216733
neg,NEG-C016104,O=C(CCc1n[nH]c2c1CCCC2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,train,5,0,1,270592
neg,NEG-C016105,O=C(CCc1nc(-c2ccc3cc[nH]c3c2)no1)N[C@H](C(=O)O)c1ccccc1,train,5,0,1,305770
neg,NEG-C016106,O=C(CCc1nc(-c2cccc3[nH]ccc23)no1)N[C@H](C(=O)O)c1ccccc1,train,5,0,1,305765
neg,NEG-C016107,O=C(CCc1nc(-c2ccco2)no1)NCc1ccnc(-n2ccnc2)c1,train,5,0,1,205118
neg,NEG-C016108,O=C(CCc1nc(-c2ccco2)no1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,278418
neg,NEG-C016109,O=C(CCc1nc(=O)c2ccccc2[nH]1)NCCc1ccco1,train,8,0,1,167677
neg,NEG-C016111,O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1n[nH]c(C2CCC2)n1,train,5,0,1,173354
neg,NEG-C016112,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCC(COc2ccccc2)CC1,train,5,0,1,354782
neg,NEG-C016113,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCN(CCCc2ccccc2)CC1,train,4,0,1,379920
neg,NEG-C016114,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,train,8,0,1,493637
neg,NEG-C016115,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCN(c2ccccn2)CC1,train,8,0,1,338599
neg,NEG-C016116,O=C(CCl)NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,train,5,0,1,120062
neg,NEG-C016117,O=C(CCl)Nc1cc(C(F)(F)F)ccc1-n1cncn1,train,8,0,1,19813
neg,NEG-C016118,O=C(CCl)Nc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1,train,5,0,1,83275
neg,NEG-C016119,O=C(CCl)c1c[nH]c2ccccc12,train,5,0,1,7677
neg,NEG-C016120,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,train,7,0,1,524750
neg,NEG-C016122,O=C(CCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCc1ccco1,train,8,0,1,356345
neg,NEG-C016123,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,train,8,0,1,466111
neg,NEG-C016124,O=C(CCn1c(=O)sc2ccccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,307349
neg,NEG-C016125,O=C(CCn1ccc2c(Br)cccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,330969
neg,NEG-C016126,O=C(CCn1ccc2c(Br)cccc21)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,278969
neg,NEG-C016127,O=C(CCn1ccc2cc(Br)ccc21)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,278974
neg,NEG-C016128,O=C(CCn1ccc2ccc(Br)cc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,330974
neg,NEG-C016129,O=C(CCn1ccc2ccc(Br)cc21)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,278964
neg,NEG-C016130,O=C(CCn1ccc2ccccc21)N1CCCCC1c1nc2ccccc2[nH]1,train,5,0,1,353666
neg,NEG-C016131,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,train,5,0,1,550878
neg,NEG-C016132,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,train,5,0,1,535157
neg,NEG-C016133,O=C(CCn1cccc1)Nc1nc(-c2cccs2)cs1,train,8,0,1,59677
neg,NEG-C016134,O=C(CCn1ccn2nccc2c1=O)NCc1ccc(F)cc1,train,5,0,1,123649
neg,NEG-C016135,O=C(CCn1ccnc1)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1,train,8,0,1,260370
neg,NEG-C016136,O=C(CCn1ccnn1)NC1(c2cccc(OC(F)(F)F)c2)CCOCC1,train,5,0,1,174534
neg,NEG-C016137,O=C(CCn1ccnn1)Nc1ccc(Oc2ccc(F)cc2)c2ccncc12,train,8,0,1,275329
neg,NEG-C016139,O=C(CCn1cnnn1)Nc1cc(-n2cccc2)ccc1Cl,train,7,0,1,59145
neg,NEG-C016140,O=C(CCn1cnnn1)Nc1cc(Cl)ccc1-n1cncn1,train,8,0,1,22418
neg,NEG-C016141,O=C(CCn1cnnn1)Nc1nc(-c2cccs2)cs1,train,8,0,1,10904
neg,NEG-C016142,O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12,train,8,0,1,349791
neg,NEG-C016143,O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(F)cc1,train,8,0,1,328845
neg,NEG-C016144,O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21,train,10,0,1,408467
neg,NEG-C016145,O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)Nc1cccc(Cl)c1,train,6,0,1,166278
neg,NEG-C016146,O=C(CN1C(=O)C2CCCCN2c2ccc(S(=O)(=O)N3CCCC3)cc21)NCC1COCCO1,train,4,0,1,360207
neg,NEG-C016147,O=C(CN1C(=O)CCC1=O)NC1(c2cccs2)CCOCC1,train,4,0,1,99643
neg,NEG-C016148,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,train,8,0,1,457738
neg,NEG-C016149,O=C(CN1C(=O)NC2(CCCC2)C1=O)N[C@@H]1c2ccccc2C[C@@H]1O,train,8,0,1,221494
neg,NEG-C016150,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(-c2cn[nH]c2)c1,train,8,0,1,257324
neg,NEG-C016153,O=C(CN1C(=O)c2ccccc2C(F)(F)C1=O)Nc1ccccc1,train,5,0,1,156664
neg,NEG-C016154,O=C(CN1C(=O)c2ccccc2C1=O)NCc1cccnc1-n1ccnc1,train,5,0,1,240637
neg,NEG-C016156,O=C(CN1C(=O)c2cccnc2Oc2ccccc21)NCCc1c[nH]c2ccccc12,train,8,0,1,362516
neg,NEG-C016159,O=C(CN1CCC(OCc2ccccc2)C1)Nc1cccc(-c2nn[nH]n2)c1,train,8,0,1,288067
neg,NEG-C016162,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1,train,8,0,1,516587
neg,NEG-C016164,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,train,5,0,1,545093
neg,NEG-C016165,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,train,5,0,1,541357
neg,NEG-C016167,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,train,8,0,1,488390
neg,NEG-C016168,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,train,8,0,1,549166
neg,NEG-C016169,O=C(CN1CCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1,train,4,0,1,92183
neg,NEG-C016171,O=C(CN1CCCCCC1=O)NC1CCN(c2ncc[nH]c2=O)C1,train,3,0,1,151637
neg,NEG-C016172,O=C(CN1CCCCCC1=O)Nc1ccc(F)c(C(=O)O)c1,train,5,0,1,95719
neg,NEG-C016175,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NC1CCS(=O)(=O)C1,train,5,0,1,98415
neg,NEG-C016176,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,train,8,0,1,522924
neg,NEG-C016178,O=C(CN1CCN(c2ccccc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,6,0,1,279727
neg,NEG-C016179,O=C(CN1CCN(c2ccnc(-c3nccs3)n2)CC1)Nc1ccccc1,train,5,0,1,254475
neg,NEG-C016180,O=C(CN1CCN(c2nc3ccccc3s2)CC1)Nc1ccccc1,train,5,0,1,254318
neg,NEG-C016181,O=C(CN1CCOCC1)Nc1nnc(-c2cccs2)s1,train,5,0,1,26974
neg,NEG-C016182,O=C(CN1CCc2[nH]cnc2C12CCOCC2)NCc1cccs1,train,5,0,1,188172
neg,NEG-C016185,O=C(CN1Cc2ccccc2C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,307321
neg,NEG-C016188,O=C(CNC(=O)C1CC1)Nc1ccc(Cl)c(C(=O)O)c1,train,5,0,1,39608
neg,NEG-C016189,O=C(CNC(=O)C1CC1)Nc1cccc2ncccc12,train,8,0,1,90422
neg,NEG-C016190,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,train,8,0,1,519411
neg,NEG-C016191,O=C(CNC(=O)C1CCCN(C(=O)c2ccncc2)C1)NCCc1ccccc1,train,5,0,1,341138
neg,NEG-C016192,O=C(CNC(=O)C1CCCN1)Nc1ccc2cn[nH]c2c1,train,5,0,1,69666
neg,NEG-C016194,O=C(CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(C(F)(F)F)c3)(C(F)(F)F)C2)c2ccccc12)NCC(F)(F)F,train,5,0,1,383106
neg,NEG-C016196,O=C(CNC(=O)c1ccc(F)c(F)c1)NC1CCCCNC1=O,train,8,0,1,95478
neg,NEG-C016197,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1,train,5,0,1,310041
neg,NEG-C016198,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccccc2)C1,train,8,0,1,312533
neg,NEG-C016199,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCNC1,train,8,0,1,65712
neg,NEG-C016201,O=C(CNC(=O)c1ccccc1)NC1CCN(c2nc3cccnc3s2)CC1,train,8,0,1,285428
neg,NEG-C016202,O=C(CNC(=O)c1ccccc1)NCCSc1ccc(C(=O)Nc2ccccc2)cn1,train,8,0,1,351269
neg,NEG-C016203,O=C(CNC(=O)c1ccccc1)Nc1cnn(C2CCOC2)c1,train,8,0,1,135783
neg,NEG-C016204,O=C(CNC(=O)c1ccccc1)OCc1cc(-c2ccc(F)cc2F)on1,train,5,0,1,239225
neg,NEG-C016205,O=C(CNC(=O)c1ccco1)N/N=C/c1c[nH]c2ccccc12,train,8,0,1,121509
neg,NEG-C016206,O=C(CNC(=O)c1cccs1)N/N=C/c1cccc(Cl)c1,train,8,0,1,57272
neg,NEG-C016208,O=C(CNC(=O)c1cncc(-c2ccc(Cl)cc2)c1)NCC1CC1,train,8,0,1,208736
neg,NEG-C016209,O=C(CNS(=O)(=O)c1ccc(C(=O)O)cc1)NC1CC1,train,5,0,1,26845
neg,NEG-C016210,O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccccc1,train,5,0,1,512758
neg,NEG-C016211,O=C(CNc1ccc(C(F)(F)F)cn1)NCc1ccccc1,train,8,0,1,87367
neg,NEG-C016214,O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,train,8,0,1,281492
neg,NEG-C016215,O=C(CO)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,train,5,0,1,18795
neg,NEG-C016216,O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO,train,5,0,1,428902
neg,NEG-C016217,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,train,10,0,1,429247
neg,NEG-C016218,O=C(COC(=O)Cc1coc2ccc3ccccc3c12)Nc1nnc(-c2ccccc2)o1,train,3,0,1,361674
neg,NEG-C016219,O=C(COC(=O)c1ccc(F)cc1F)Nc1cc(F)cc(F)c1,train,8,0,1,115667
neg,NEG-C016220,O=C(COC(=O)c1ccc(O)cc1O)c1ccc2ccccc2c1,train,8,0,1,532535
neg,NEG-C016222,O=C(COC(=O)c1ccsc1)NCc1ccc(Br)cc1,train,4,0,1,57040
neg,NEG-C016224,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O,train,8,0,1,552925
neg,NEG-C016225,O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccoc2)c1,train,5,0,1,303960
neg,NEG-C016227,O=C(COc1c(Cl)cc(Cl)cc1Cl)N/N=C/c1ccc[nH]1,train,3,0,1,35841
neg,NEG-C016228,O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1,train,5,0,1,375676
neg,NEG-C016229,O=C(COc1ccc(Br)cc1)N/N=C/c1ccc[nH]1,train,5,0,1,37610
neg,NEG-C016231,O=C(COc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,train,5,0,1,291703
neg,NEG-C016232,O=C(COc1ccc(Cl)cc1)NCc1cncc(-c2ccco2)c1,train,8,0,1,201334
neg,NEG-C016233,O=C(COc1ccc(Cl)cc1)NCc1nnnn1-c1ccccc1,train,8,0,1,120207
neg,NEG-C016234,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)CCC(=O)N2,train,5,0,1,161184
neg,NEG-C016235,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,train,8,0,1,493528
neg,NEG-C016236,O=C(COc1ccc(Cl)cc1)Nc1ccc2ncsc2c1,train,8,0,1,82236
neg,NEG-C016238,O=C(COc1ccc(Cl)cc1Br)Nc1nccs1,train,5,0,1,19737
neg,NEG-C016239,O=C(COc1ccc(Cl)cc1Cl)NCC(O)c1ccc(-c2ccco2)cc1,train,5,0,1,276074
neg,NEG-C016246,O=C(COc1ccc(F)c(F)c1)Nc1cnc(-c2cccnc2)nc1,train,8,0,1,156674
neg,NEG-C016247,O=C(COc1ccc(F)cc1)NC1CN(c2cnccn2)C1,train,8,0,1,90122
neg,NEG-C016248,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,train,5,0,1,482646
neg,NEG-C016250,O=C(COc1ccc(F)cc1)NCCn1cc(-c2ccncc2)cn1,train,8,0,1,206626
neg,NEG-C016251,O=C(COc1ccc(F)cc1)NCc1ccnc(-c2ccco2)c1,train,5,0,1,201834
neg,NEG-C016252,O=C(COc1ccc(F)cc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,train,5,0,1,248741
neg,NEG-C016253,O=C(COc1ccc(F)cc1)Nc1ccc(-n2cnnn2)cc1,train,8,0,1,83857
neg,NEG-C016254,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,train,5,0,1,517658
neg,NEG-C016255,O=C(COc1ccc(F)cc1Cl)NCc1ccc(-n2ccnc2)nc1,train,8,0,1,158679
neg,NEG-C016256,O=C(COc1ccc(I)cc1)NCc1ccc(C(=O)O)cc1,train,8,0,1,120947
neg,NEG-C016258,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCC1CCCO1,train,8,0,1,288769
neg,NEG-C016259,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,train,8,0,1,397551
neg,NEG-C016260,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,552832
neg,NEG-C016261,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1ccccc1)C(=O)O,train,8,0,1,383541
neg,NEG-C016262,O=C(COc1ccc2c(c1)NC(=O)CC2)NCCn1cccc1,train,5,0,1,175541
neg,NEG-C016263,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,374438
neg,NEG-C016264,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,385311
neg,NEG-C016266,O=C(COc1ccc2ccccc2c1)NC1CCCCC1NC(=O)COc1ccc2ccccc2c1,train,5,0,1,405722
neg,NEG-C016267,O=C(COc1ccc2ccccc2c1)NCCc1cccc(O)c1,train,8,0,1,280784
neg,NEG-C016268,O=C(COc1ccc2ccccc2c1)NNC(=O)C1CCCC1,train,8,0,1,217416
neg,NEG-C016269,O=C(COc1cccc(Br)c1)N/N=C/c1cccs1,train,5,0,1,36328
neg,NEG-C016270,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,train,5,0,1,515636
neg,NEG-C016275,O=C(COc1ccccc1)NC1CC(=O)N(c2ccccc2)C1,train,8,0,1,210265
neg,NEG-C016278,O=C(COc1ccccc1)NNC(=S)Nc1ccc(F)cc1,train,8,0,1,87650
neg,NEG-C016279,O=C(COc1ccccc1)Nc1ccc(Oc2ccccc2)cc1,train,5,0,1,276960
neg,NEG-C016280,O=C(COc1ccccc1)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2,train,5,0,1,313169
neg,NEG-C016281,O=C(COc1ccccc1)Nc1cccc(C(=O)NCc2ccco2)c1,train,8,0,1,278026
neg,NEG-C016282,O=C(COc1ccccc1)Nc1cccc(OCC2CCCO2)c1,train,5,0,1,257659
neg,NEG-C016283,O=C(COc1ccccc1)Nc1cnc(N2CCOCC2)nc1,train,8,0,1,135801
neg,NEG-C016285,O=C(COc1ccccc1)Nc1nnc(-c2cc(Cl)ccc2Cl)o1,train,8,0,1,116236
neg,NEG-C016286,O=C(COc1ccccc1)Nc1nnc(Cc2ccc(F)cc2)o1,train,8,0,1,159461
neg,NEG-C016287,O=C(COc1ccccc1-c1ccccc1)NNC(=S)NC(=O)c1ccc(F)cc1,train,5,0,1,329181
neg,NEG-C016288,O=C(COc1ccccc1Cl)NC(=S)N1CCc2ccccc21,train,8,0,1,161112
neg,NEG-C016289,O=C(COc1ccccc1Cl)NCCNC(=O)c1cccnc1,train,5,0,1,125710
neg,NEG-C016290,O=C(COc1ccccc1F)NCC(O)c1ccc(-c2cccs2)s1,train,5,0,1,203827
neg,NEG-C016291,O=C(COc1ccccc1F)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2,train,8,0,1,330276
neg,NEG-C016292,O=C(COc1ccnc2c1CCCC2)NCc1ccccc1F,train,8,0,1,213110
neg,NEG-C016293,O=C(CS(=O)(=O)C1CCCC1)NC1CCC(F)(F)CC1,train,8,0,1,51797
neg,NEG-C016294,O=C(CS(=O)(=O)c1ccc(Br)cc1)Nc1cccc2nsnc12,train,8,0,1,55070
neg,NEG-C016295,O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(C(F)(F)F)cc1,train,5,0,1,82153
neg,NEG-C016296,O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cn1,train,8,0,1,35723
neg,NEG-C016297,O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ncn[nH]1,train,13,0,1,8922
neg,NEG-C016299,O=C(CS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)s1,train,8,0,1,34518
neg,NEG-C016300,O=C(CS(=O)(=O)c1ccc(F)cc1)NCc1ccccc1,train,8,0,1,87792
neg,NEG-C016303,O=C(CS(=O)(=O)c1cccs1)NCCc1ccccc1,train,5,0,1,64909
neg,NEG-C016304,O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1cccc(Cl)c1,train,8,0,1,333413
neg,NEG-C016305,O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCOCC1,train,7,0,1,310170
neg,NEG-C016306,O=C(CSC1=NCCS1)Nc1nc(-c2ccc(Cl)cc2)cs1,train,5,0,1,57446
neg,NEG-C016307,O=C(CSC1CC(=O)N(c2ccc(F)cc2)C1=O)Nc1cccc(F)c1,train,5,0,1,199975
neg,NEG-C016308,O=C(CSCC(=O)NC1CCCCC1)Nc1ccc(F)cc1,train,8,0,1,145091
neg,NEG-C016310,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1Cl,train,5,0,1,35718
neg,NEG-C016312,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,train,8,0,1,456296
neg,NEG-C016313,O=C(CSCc1ccccc1)NCC1(O)CCCc2sccc21,train,5,0,1,530765
neg,NEG-C016314,O=C(CSCc1nc2ccccc2[nH]1)NCc1ccccc1,train,8,0,1,168357
neg,NEG-C016316,O=C(CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1)NCc1cccs1,train,5,0,1,312875
neg,NEG-C016318,O=C(CSc1ccc(-c2ccc(Cl)cc2)nn1)NCc1ccccc1,train,4,0,1,240950
neg,NEG-C016319,O=C(CSc1ccc(-c2cccnc2)nn1)Nc1cc(Cl)ccc1Cl,train,8,0,1,156411
neg,NEG-C016320,O=C(CSc1ccc(-c2ccco2)nn1)N1CCOCC1,train,5,0,1,64130
neg,NEG-C016321,O=C(CSc1ccc(Br)cc1)Nc1cn(CCc2ccccc2)nc1C(=O)O,train,5,0,1,277072
neg,NEG-C016323,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,train,8,0,1,512060
neg,NEG-C016324,O=C(CSc1ccc(Cl)cc1)Nc1cccc2ncccc12,train,8,0,1,157427
neg,NEG-C016325,O=C(CSc1ccc(Cl)cc1)Nc1nc2c(s1)CCC2,train,10,0,2,58974
neg,NEG-C016326,O=C(CSc1ccc(F)cc1)NCC(O)c1ccsc1,train,13,0,2,61360
neg,NEG-C016328,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,train,5,0,1,462246
neg,NEG-C016330,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,train,8,0,1,491643
neg,NEG-C016333,O=C(CSc1ccccn1)N/N=C/c1cccc(Oc2ccccc2)c1,train,5,0,1,276726
neg,NEG-C016334,O=C(CSc1ccccn1)Nc1nnc(C(F)(F)F)s1,train,8,0,1,6867
neg,NEG-C016335,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,train,9,0,1,489114
neg,NEG-C016336,O=C(CSc1n[nH]c(-c2ccccc2Cl)n1)c1ccc(Br)cc1,train,8,0,1,116113
neg,NEG-C016337,O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCN1CCOCC1,train,3,0,1,251816
neg,NEG-C016338,O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)N1CCCCC1,train,8,0,1,336229
neg,NEG-C016340,O=C(CSc1nc(=O)c(Cc2cccnc2)n[nH]1)c1cccs1,train,5,0,1,84329
neg,NEG-C016342,O=C(CSc1nc(=O)cc(C(F)(F)F)[nH]1)N1CCCC1,train,16,0,1,12693
neg,NEG-C016344,O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2)NCC1CCCO1,train,5,0,1,322065
neg,NEG-C016347,O=C(CSc1nc2c(oc3ccccc32)c(=O)n1CC1CCCO1)NCc1ccc(F)cc1,train,5,0,1,363594
neg,NEG-C016348,O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccccc1,train,5,0,1,82418
neg,NEG-C016349,O=C(CSc1nc2cc(Cl)ccc2s1)Nc1nccs1,train,2,0,1,34557
neg,NEG-C016350,O=C(CSc1nc2ccccc2[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,train,8,0,1,279642
neg,NEG-C016354,O=C(CSc1nc2ccccc2s1)Nc1nncs1,train,5,0,1,20251
neg,NEG-C016358,O=C(CSc1ncnc2c1[nH]c1ccc(Br)cc12)NC1CCCCC1,train,5,0,1,212279
neg,NEG-C016359,O=C(CSc1ncnc2nc[nH]c12)Nc1cccc2nsnc12,train,8,0,1,55002
neg,NEG-C016360,O=C(CSc1ncnc2nc[nH]c12)Nc1ccccc1Cl,train,8,0,1,35930
neg,NEG-C016361,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,train,8,0,1,527264
neg,NEG-C016362,O=C(CSc1nnc(-c2cccc(F)c2)n1C1CCCCC1)Nc1ncn[nH]1,train,8,0,1,216927
neg,NEG-C016363,O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1ccccc1C(=O)c1ccccc1,train,5,0,1,347686
neg,NEG-C016365,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,train,5,0,1,508930
neg,NEG-C016367,O=C(CSc1nnc(-c2ccncc2)n1-c1cccc(C(F)(F)F)c1)NC(=O)Nc1ccccc1,train,8,0,1,347876
neg,NEG-C016370,O=C(CSc1nnnn1-c1ccccc1)Nc1ncn[nH]1,train,5,0,1,10933
neg,NEG-C016372,O=C(C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\CO)OCCc1ccc(O)cc1,train,5,0,1,370613
neg,NEG-C016374,O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCc2c[nH]c3ccccc23)n1,train,8,0,1,350309
neg,NEG-C016377,O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O,train,3,0,1,138708
neg,NEG-C016378,O=C(Cc1[nH]nc2ccccc12)N1Cc2ncccc2N2CCC[C@H]2C1,train,4,0,1,285202
neg,NEG-C016379,O=C(Cc1[nH]nc2ccccc12)Nc1cc(C2CC3CCC2C3)[nH]n1,train,8,0,1,256827
neg,NEG-C016381,O=C(Cc1c(Sc2cccc(F)c2)[nH]c2ccccc12)N1CCN(c2ncccn2)CC1,train,6,0,1,363644
neg,NEG-C016382,O=C(Cc1c[nH]c2cc(Cl)ccc12)NCC1CCOC1,train,5,0,1,458165
neg,NEG-C016383,O=C(Cc1c[nH]c2ccc(F)cc12)NC1CCCN(Cc2ccc(F)cc2F)C1=O,train,8,0,1,331168
neg,NEG-C016384,O=C(Cc1c[nH]c2ccccc12)N1CC(N2CC3CCCC3C2)C1,train,1,0,1,294636
neg,NEG-C016386,O=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,train,8,0,1,351495
neg,NEG-C016387,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,train,5,0,1,280701
neg,NEG-C016390,O=C(Cc1c[nH]c2ccccc12)NC1CN(c2ccccn2)C1,train,8,0,1,211371
neg,NEG-C016391,O=C(Cc1c[nH]c2ccccc12)NC1CN2CCC1CC2,train,3,0,1,182772
neg,NEG-C016392,O=C(Cc1c[nH]c2ccccc12)NCC(c1cccnc1)S(=O)(=O)c1ccccc1,train,5,0,1,349950
neg,NEG-C016393,O=C(Cc1c[nH]c2ccccc12)N[C@@H]1c2ccccc2C[C@@H]1O,train,8,0,1,245947
neg,NEG-C016397,O=C(Cc1c[nH]c2ncccc12)NC1(c2ccc(Cl)cc2)CCC1,train,5,0,1,244797
neg,NEG-C016398,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1,train,5,0,1,512316
neg,NEG-C016399,O=C(Cc1c[nH]c2ncccc12)NCc1ccc(C(F)(F)F)cc1,train,5,0,1,159175
neg,NEG-C016401,O=C(Cc1cc(=O)nc(SCc2ccc(F)cc2)[nH]1)NCC1CCCCC1,train,5,0,1,292013
neg,NEG-C016402,O=C(Cc1cc(=O)oc2cc(O)ccc12)N[C@H](CSCc1ccccc1)C(=O)O,train,5,0,1,307685
neg,NEG-C016403,O=C(Cc1cc(Cl)cc2c1OCC2)N1CCCC(c2ccn[nH]2)C1,train,5,0,1,216043
neg,NEG-C016404,O=C(Cc1cc2ccccc2[nH]c1=O)N1CCN(CCc2ccccc2)CC1,train,5,0,1,354711
neg,NEG-C016405,O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCC(N2CCCCC2)CC1,train,5,0,1,368947
neg,NEG-C016406,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1,train,5,0,1,468806
neg,NEG-C016407,O=C(Cc1ccc(Br)cc1)NC1CCC12CCOCC2,train,3,0,1,141108
neg,NEG-C016410,O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(F)c2ncccc12,train,5,0,1,156317
neg,NEG-C016411,O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1cccs1,train,8,0,1,21496
neg,NEG-C016412,O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2[nH]cnc2C12CCOCC2,train,8,0,1,251702
neg,NEG-C016413,O=C(Cc1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1,train,4,0,1,304936
neg,NEG-C016414,O=C(Cc1ccc(Cl)cc1)NC1(C(=O)O)CCSC1,train,5,0,1,41394
neg,NEG-C016416,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,train,8,0,1,462203
neg,NEG-C016417,O=C(Cc1ccc(Cl)cc1)NCCNC(=O)c1cccs1,train,8,0,1,89242
neg,NEG-C016418,O=C(Cc1ccc(Cl)cc1)NS(=O)(=O)c1cccc(-n2cnnn2)c1,train,8,0,1,83449
neg,NEG-C016420,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,train,8,0,1,468427
neg,NEG-C016422,O=C(Cc1ccc(Cl)s1)Nc1nc2ccccc2s1,train,5,0,1,54728
neg,NEG-C016423,O=C(Cc1ccc(F)c(F)c1)N[C@@H](CO)C(=O)O,train,8,0,1,11334
neg,NEG-C016424,O=C(Cc1ccc(F)cc1)N/N=C/c1ccc(Cl)cc1Cl,train,8,0,1,82050
neg,NEG-C016425,O=C(Cc1ccc(F)cc1)NCC(O)(c1ccco1)C1CC1,train,5,0,1,171229
neg,NEG-C016426,O=C(Cc1ccc(F)cc1)NCC1(O)CSCCSC1,train,5,0,1,71355
neg,NEG-C016428,O=C(Cc1ccc(F)cc1)NCc1ccc(C(=O)O)c(C2CC2)n1,train,5,0,1,206334
neg,NEG-C016429,O=C(Cc1ccc(F)cc1)NCc1nnnn1C1CCCCC1,train,5,0,1,142018
neg,NEG-C016430,O=C(Cc1ccc(F)cc1)NN=Cc1ccc2c(c1)OCO2,train,5,0,1,119145
neg,NEG-C016431,O=C(Cc1ccc(F)cc1)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12,train,8,0,1,373398
neg,NEG-C016432,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,train,5,0,1,478933
neg,NEG-C016433,O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,train,5,0,1,306722
neg,NEG-C016434,O=C(Cc1ccc(F)cc1)Nc1cccc(C2OCCCO2)c1,train,4,0,1,209815
neg,NEG-C016435,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,train,8,0,1,455789
neg,NEG-C016436,O=C(Cc1ccc(F)cc1)Nc1nnc(C(F)(F)F)s1,train,8,0,1,19653
neg,NEG-C016437,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,train,5,0,1,512763
neg,NEG-C016438,O=C(Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1)NCc1cccs1,train,8,0,1,377168
neg,NEG-C016440,O=C(Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCOCC1,train,5,0,1,311377
neg,NEG-C016442,O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,8,0,1,201700
neg,NEG-C016443,O=C(Cc1ccc2c(c1)CCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,308726
neg,NEG-C016444,O=C(Cc1ccc2c(c1)OCCCO2)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,285953
neg,NEG-C016447,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1,train,8,0,1,479076
neg,NEG-C016449,O=C(Cc1ccc2cn[nH]c2c1)Nc1cc(C2CCOCC2)[nH]n1,train,8,0,1,177152
neg,NEG-C016450,O=C(Cc1cccc(C(=O)O)c1)NC1CCN(C(=O)c2ccccc2F)CC1,train,8,0,1,310633
neg,NEG-C016451,O=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1cccn1-c1ccc(I)cc1,train,1,0,1,274498
neg,NEG-C016452,O=C(Cc1cccc(C(F)(F)F)c1)N1CCc2nc[nH]c2C1,train,8,0,1,87401
neg,NEG-C016454,O=C(Cc1cccc(Cl)c1)Nc1c[nH]ccc1=O,train,5,0,1,36474
neg,NEG-C016455,O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2cccc(F)c12,train,8,0,1,82163
neg,NEG-C016456,O=C(Cc1cccc(F)c1)NC1CCc2n[nH]c(=O)cc2C1,train,8,0,1,126488
neg,NEG-C016457,O=C(Cc1cccc(F)c1)NCC(=O)N1CCNC(=O)C1c1ccccc1F,train,5,0,1,279364
neg,NEG-C016461,O=C(Cc1cccc(O)c1)N1CCC(C(=O)N2CCOCC2)CC1,train,8,0,1,231107
neg,NEG-C016462,O=C(Cc1cccc2ccccc12)NCCn1ccn2nccc12,train,5,0,1,246849
neg,NEG-C016463,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,train,5,0,1,544600
neg,NEG-C016464,O=C(Cc1cccc2ccccc12)Nc1cc(-c2ccccn2)no1,train,6,0,1,274740
neg,NEG-C016467,O=C(Cc1cccc2ccccc12)Nc1onc2c1CCCC2,train,5,0,1,246006
neg,NEG-C016468,O=C(Cc1ccccc1)N/N=C/c1ccc(Br)cc1,train,5,0,1,84891
neg,NEG-C016469,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,train,8,0,1,538922
neg,NEG-C016470,O=C(Cc1ccccc1)NC(=S)Nc1ccc(Cl)cn1,train,5,0,1,57398
neg,NEG-C016471,O=C(Cc1ccccc1)NC(c1ccccc1)c1nc2ccccc2[nH]1,train,5,0,1,330380
neg,NEG-C016472,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(F)cc1,train,5,0,1,203845
neg,NEG-C016473,O=C(Cc1ccccc1)NCCCNC(=O)Cc1ccccc1,train,5,0,1,258891
neg,NEG-C016475,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,train,8,0,1,512669
neg,NEG-C016476,O=C(Cc1ccccc1)NNC(=O)c1ccc(Br)o1,train,2,0,1,36368
neg,NEG-C016477,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,train,8,0,1,479894
neg,NEG-C016478,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,train,8,0,1,537124
neg,NEG-C016479,O=C(Cc1ccccc1)Nc1cccc(-c2nc3ccccc3o2)c1,train,5,0,1,303626
neg,NEG-C016480,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,train,5,0,1,527826
neg,NEG-C016481,O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2Cl)s1,train,7,0,1,117120
neg,NEG-C016482,O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1,train,8,0,1,365883
neg,NEG-C016483,O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1,train,5,0,1,377664
neg,NEG-C016484,O=C(Cc1ccccc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1O,train,5,0,1,288516
neg,NEG-C016485,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,train,2,0,1,527314
neg,NEG-C016487,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,train,8,0,1,512682
neg,NEG-C016489,O=C(Cc1ccccc1Cl)Nc1nc2ccccc2s1,train,5,0,1,82343
neg,NEG-C016490,O=C(Cc1ccccc1F)N1CCc2[nH]cnc2C1c1ccccc1,train,5,0,1,277575
neg,NEG-C016491,O=C(Cc1ccccc1F)N1CCc2c(nc3cc[nH]n3c2=O)C1,train,5,0,1,522274
neg,NEG-C016492,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,train,8,0,1,522266
neg,NEG-C016494,O=C(Cc1cccnc1)NC(CO)c1ccccc1,train,3,0,1,93248
neg,NEG-C016495,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,train,7,0,1,462000
neg,NEG-C016496,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,train,4,0,1,491542
neg,NEG-C016497,O=C(Cc1cccs1)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,8,0,1,88317
neg,NEG-C016498,O=C(Cc1cccs1)NCC1(O)CCOc2ccccc21,train,8,0,1,132590
neg,NEG-C016499,O=C(Cc1cccs1)NCCC(O)c1cc2ccccc2o1,train,5,0,1,169466
neg,NEG-C016501,O=C(Cc1cccs1)Nc1cnc2cc(C(F)(F)F)nn2c1,train,8,0,1,54857
neg,NEG-C016502,O=C(Cc1cccs1)Nc1cnn(CC2CCOCC2)c1,train,5,0,1,102903
neg,NEG-C016504,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1,train,5,0,1,450202
neg,NEG-C016505,O=C(Cc1ccsc1)NCC(O)c1ccc2c(c1)CCO2,train,7,0,1,132606
neg,NEG-C016507,O=C(Cc1ccsc1)NCc1nnc2cc(C(F)(F)F)ccn12,train,5,0,1,56408
neg,NEG-C016508,O=C(Cc1ccsc1)N[C@H]1CCN(C(=O)c2ccc3cc[nH]c3c2)C1,train,5,0,1,249429
neg,NEG-C016509,O=C(Cc1ccsc1)Nc1cnn(CC2CCCCO2)c1,train,4,0,1,102949
neg,NEG-C016510,O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCC(=O)Nc1cccnc1,train,8,0,1,362273
neg,NEG-C016511,O=C(Cc1cn2c(n1)CCCC2)NCc1ccc(C(=O)O)cc1,train,5,0,1,175391
neg,NEG-C016512,O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,328475
neg,NEG-C016513,O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,275123
neg,NEG-C016515,O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,276146
neg,NEG-C016516,O=C(Cc1csc(-c2ccc(F)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,329196
neg,NEG-C016518,O=C(Cc1csc(-c2cccc(Cl)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,328899
neg,NEG-C016519,O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,330522
neg,NEG-C016520,O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,277995
neg,NEG-C016521,O=C(Cc1csc(-c2ccccc2Cl)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,328891
neg,NEG-C016525,O=C(Cc1csc(NC(=O)C2CC2)n1)NCc1ccc(Cl)cc1,train,8,0,1,125660
neg,NEG-C016527,O=C(Cc1csc(NC(=O)c2ccccc2)n1)Nc1cccc(Br)c1,train,8,0,1,199578
neg,NEG-C016528,O=C(Cc1csc(Nc2ccc(F)cc2)n1)N1CCCC1,train,5,0,1,93008
neg,NEG-C016529,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)N1CCN(c2ccccn2)CC1,train,5,0,1,281557
neg,NEG-C016530,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,train,8,0,1,533206
neg,NEG-C016532,O=C(Cc1csc(Nc2ccccc2)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,train,4,0,1,353767
neg,NEG-C016533,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1,train,5,0,1,456488
neg,NEG-C016534,O=C(Cc1n[nH]c(=O)c2ccccc12)NC1CCN(c2ccccn2)C1,train,5,0,1,250148
neg,NEG-C016535,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1,train,1,0,1,533521
neg,NEG-C016537,O=C(Cc1n[nH]c2c1CCCC2)NC1CCCN(C(=O)N2CCCC2)C1,train,8,0,1,272063
neg,NEG-C016540,O=C(Cc1nc(C2CCOCC2)n[nH]1)NCCCC1CCCC1,train,8,0,1,197129
neg,NEG-C016542,O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,273708
neg,NEG-C016545,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,485490
neg,NEG-C016546,O=C(Cn1c(=O)[nH]c2ccccc21)N1CCCN(C(=O)c2ccccc2)CC1,train,8,0,1,313778
neg,NEG-C016547,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1,train,8,0,1,481440
neg,NEG-C016548,O=C(Cn1c(=O)cnc2ccccc21)Nc1ccc(Cl)cc1,train,8,0,1,116986
neg,NEG-C016549,O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2oc3ccccc3c21)NCC1CCCO1,train,5,0,1,349053
neg,NEG-C016550,O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)Nc1ccc(Br)cc1,train,5,0,1,248019
neg,NEG-C016551,O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21)NCc1ccco1,train,8,0,1,331944
neg,NEG-C016552,O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)Nc1ccc2c(c1)OCCO2,train,5,0,1,361939
neg,NEG-C016554,O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,347847
neg,NEG-C016555,O=C(Cn1c(=O)n2nc(-c3cccc(F)c3)nc2c2ccccc21)c1cccc(Cl)c1,train,4,0,1,347461
neg,NEG-C016556,O=C(Cn1c(=O)nc(NC2CCCC2)c2ccccc21)Nc1cc(F)cc(F)c1,train,8,0,1,307972
neg,NEG-C016558,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1,train,5,0,1,466540
neg,NEG-C016559,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,train,5,0,1,486207
neg,NEG-C016560,O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(Cl)cc1,train,8,0,1,82312
neg,NEG-C016561,O=C(Cn1c(=O)sc2ccccc21)Nc1cccc(F)c1,train,8,0,1,82597
neg,NEG-C016562,O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCc1ccc2c(c1)OCCCO2,train,8,0,1,277402
neg,NEG-C016563,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,train,8,0,1,517372
neg,NEG-C016564,O=C(Cn1c2c(c(=O)n(C3CCCCC3)c1=O)CCC2)Nc1ccc2c(c1)OCCO2,train,8,0,1,356922
neg,NEG-C016565,O=C(Cn1c2c(c(=O)n3ncnc13)CCCC2)c1ccc(Br)cc1,train,8,0,1,160970
neg,NEG-C016566,O=C(Cn1c2ccccc2c(=O)c2ccccc21)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,362339
neg,NEG-C016567,O=C(Cn1cc(-c2ccc(F)cc2)cn1)NCc1cncc(-c2ccsc2)c1,train,5,0,1,304214
neg,NEG-C016568,O=C(Cn1cc(-c2ccccc2)c(N2CCOCC2)n1)Nc1ccc2c(c1)OCCO2,train,5,0,1,353846
neg,NEG-C016569,O=C(Cn1cc(-c2ccccc2)c2ncnc(N3CCCCC3)c21)Nc1ccccc1,train,8,0,1,376760
neg,NEG-C016570,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,train,8,0,1,472976
neg,NEG-C016571,O=C(Cn1cc(-c2ccccc2)ncc1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,349393
neg,NEG-C016574,O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc(F)cc1,train,8,0,1,383193
neg,NEG-C016575,O=C(Cn1cc(NC(=O)N2CCC(F)(F)C2)cn1)N1CCOCC1,train,8,0,1,73077
neg,NEG-C016576,O=C(Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21)NCC1CCCO1,train,5,0,1,335339
neg,NEG-C016579,O=C(Cn1ccc2c(Br)cccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,304724
neg,NEG-C016583,O=C(Cn1ccc2ccc(F)cc21)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,243458
neg,NEG-C016584,O=C(Cn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,train,5,0,1,374456
neg,NEG-C016585,O=C(Cn1ccc2ccccc21)NC1CCn2ccnc2C1,train,5,0,1,171876
neg,NEG-C016586,O=C(Cn1ccc2ccccc21)Nc1cc(-n2cncn2)ncn1,train,8,0,1,119632
neg,NEG-C016587,O=C(Cn1ccc2ccccc21)Nc1ccc(-c2ccn[nH]2)cc1,train,8,0,1,241947
neg,NEG-C016588,O=C(Cn1ccc2ccccc21)Nc1cnn(C2CCOCC2)c1,train,6,0,1,218604
neg,NEG-C016591,O=C(Cn1ccnc1)NCc1nnc2cc(C(F)(F)F)ccn12,train,13,0,1,36837
neg,NEG-C016592,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,train,2,0,1,535929
neg,NEG-C016595,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,train,5,0,1,523514
neg,NEG-C016596,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,train,5,0,1,544683
neg,NEG-C016597,O=C(Cn1cnc(-c2ccccc2)cc1=O)NCCC(c1ccccc1)c1ccccc1,train,5,0,1,391406
neg,NEG-C016598,O=C(Cn1cnc(-c2cccs2)cc1=O)Nc1ccccc1Cl,train,5,0,1,117082
neg,NEG-C016599,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,461683
neg,NEG-C016600,O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccccc1CN1CCCC1=O,train,8,0,1,365036
neg,NEG-C016601,O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC1CCOCC1,train,5,0,1,168045
neg,NEG-C016602,O=C(Cn1cnc2c(sc3ncccc32)c1=O)NCc1ccco1,train,5,0,1,117653
neg,NEG-C016603,O=C(Cn1cnc2cc(Cl)ccc2c1=O)NCC1CCCO1,train,5,0,1,92135
neg,NEG-C016605,O=C(Cn1cnc2ccccc2c1=O)N1CC(Oc2ccnc(C(F)(F)F)c2)C1,train,4,0,1,240039
neg,NEG-C016607,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,train,8,0,1,522052
neg,NEG-C016609,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,533072
neg,NEG-C016610,O=C(Cn1cnc2nc3n(c2c1=O)CCC3)NCc1ccccc1,train,5,0,1,168858
neg,NEG-C016611,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1,train,8,0,1,459108
neg,NEG-C016612,O=C(Cn1cncn1)N/N=C/c1cccc(Br)c1,train,8,0,1,10103
neg,NEG-C016613,O=C(Cn1cnnn1)Nc1cc(C(F)(F)F)ccc1Cl,train,8,0,1,6658
neg,NEG-C016614,O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,494571
neg,NEG-C016615,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,494566
neg,NEG-C016617,O=C(Cn1nc(-c2ccccc2F)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,305267
neg,NEG-C016619,O=C(Cn1nc(C(=O)N2CCCCC2)c2ccccc21)Nc1nc2ccc(Cl)cc2s1,train,8,0,1,331142
neg,NEG-C016620,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,train,8,0,1,537633
neg,NEG-C016622,O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCCc1ccccc1,train,4,0,1,216508
neg,NEG-C016624,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NCC1CCCO1,train,5,0,1,71083
neg,NEG-C016625,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NCc1ccco1,train,8,0,1,60865
neg,NEG-C016626,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NN1CCCCC1,train,10,0,1,73131
neg,NEG-C016627,O=C(Cn1nc(C(F)F)cc1C(F)F)N/N=C/c1cccc(I)c1,train,5,0,1,56485
neg,NEG-C016629,O=C(Cn1nc(N2CCOCC2)c2ccccc2c1=O)Nc1ccc(Cl)cc1C(F)(F)F,train,8,0,1,304773
neg,NEG-C016630,O=C(Cn1nc2c(Sc3cccc(F)c3)nccn2c1=O)Nc1ccc(F)c(Cl)c1,train,5,0,1,238633
neg,NEG-C016631,O=C(Cn1nc2c(c1NC(=O)CC1CCCCC1)CSC2)NCC1CCCO1,train,5,0,1,301154
neg,NEG-C016632,O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1,train,5,0,1,544766
neg,NEG-C016633,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,479727
neg,NEG-C016634,O=C(Cn1nc2c(cc1=O)CCCCC2)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,289925
neg,NEG-C016635,O=C(Cn1ncc2c(=O)[nH]cnc21)NC(CCCc1ccccc1)c1ccccc1,train,8,0,1,352610
neg,NEG-C016636,O=C(Cn1ncc2c(c1=O)N(CC1CC1)C(=O)CS2)Nc1ccccc1C(F)(F)F,train,5,0,1,243192
neg,NEG-C016637,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,533077
neg,NEG-C016638,O=C(Cn1ncc2ccccc2c1=O)Nc1nncs1,train,5,0,1,35384
neg,NEG-C016639,O=C(Cn1ncn2nccc2c1=O)NC1CC(=O)N(C2CCCCC2)C1,train,5,0,1,189166
neg,NEG-C016644,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1,train,5,0,1,516973
neg,NEG-C016645,O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,276845
neg,NEG-C016647,O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,204877
neg,NEG-C016648,O=C(Cn1nnc2ccccc2c1=O)Nc1nc2ccccc2[nH]1,train,5,0,1,117774
neg,NEG-C016649,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1,train,5,0,1,450931
neg,NEG-C016653,O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc2ccccc12,train,8,0,1,274705
neg,NEG-C016654,O=C(N/N=C/c1c[nH]c2ccccc12)c1csc2c1CCCC2,train,8,0,1,207769
neg,NEG-C016655,O=C(N/N=C/c1ccc(-c2ccc(Cl)cc2)o1)c1cccnc1,train,8,0,1,156491
neg,NEG-C016657,O=C(N/N=C/c1ccc(Br)s1)C1CCCCC1,train,10,0,1,27262
neg,NEG-C016658,O=C(N/N=C/c1ccc(Br)s1)Nc1ccccc1,train,8,0,1,21432
neg,NEG-C016659,O=C(N/N=C/c1ccc(COc2ccc(Br)cc2)o1)c1ccc2c(c1)OCO2,train,5,0,1,274251
neg,NEG-C016660,O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(N2C(=O)CSC2c2ccccc2)cc1,train,5,0,1,348029
neg,NEG-C016662,O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O,train,5,0,1,200393
neg,NEG-C016663,O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1cc(O)cc(O)c1,train,4,0,1,56796
neg,NEG-C016664,O=C(N/N=C/c1ccc(Oc2nc(Cl)ncc2F)cc1)c1cccc(Br)c1,train,5,0,1,198109
neg,NEG-C016665,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1,train,8,0,1,521547
neg,NEG-C016666,O=C(N/N=C/c1ccc(Sc2nc3ccccc3c(=O)n2-c2ccccc2)o1)c1ccncc1,train,5,0,1,373338
neg,NEG-C016667,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,train,8,0,1,34459
neg,NEG-C016669,O=C(N/N=C/c1ccc2c(c1)OCO2)c1cncc(Br)c1,train,5,0,1,55065
neg,NEG-C016670,O=C(N/N=C/c1ccc2c(c1)OCO2)c1csc2ccccc12,train,8,0,1,156917
neg,NEG-C016671,O=C(N/N=C/c1cccc(Cl)c1Cl)Nc1ccccc1,train,5,0,1,56009
neg,NEG-C016672,O=C(N/N=C/c1cccc(F)c1)c1csc2c1CCCC2,train,5,0,1,123584
neg,NEG-C016673,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,train,5,0,1,532299
neg,NEG-C016674,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,train,8,0,1,466532
neg,NEG-C016675,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,train,8,0,1,537084
neg,NEG-C016676,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,train,4,0,1,473706
neg,NEG-C016679,O=C(N/N=C/c1ccncc1)c1ccc(COc2ccccc2Br)cc1,train,5,0,1,275080
neg,NEG-C016681,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,train,8,0,1,527554
neg,NEG-C016684,O=C(N/N=C/c1cn[nH]c1-c1ccccc1)c1ccc(Cl)cc1Cl,train,8,0,1,156385
neg,NEG-C016685,O=C(N/N=C/c1coc2ccccc2c1=O)c1cccnc1,train,5,0,1,116643
neg,NEG-C016686,O=C(N/N=C1\CCCc2ccccc21)c1c[nH]c2ccccc12,train,5,0,1,243636
neg,NEG-C016687,O=C(N1CCC(c2nn[nH]n2)C1)C1(c2ccccc2)CCCC1,train,7,0,1,184190
neg,NEG-C016689,O=C(N1CCc2[nH]nc(C(F)(F)F)c2C1)C1(c2ccc(Br)cc2)CC1,train,5,0,1,160901
neg,NEG-C016690,O=C(N1C[C@H]2COC[C@@]2(C(=O)O)C1)C1(C2CC2)CCOCC1,train,5,0,1,152088
neg,NEG-C016691,O=C(N=C(NC(=O)OCc1ccccc1)n1cccn1)OCc1ccccc1,train,5,0,1,278380
neg,NEG-C016692,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Cl)cc1)c1ccc(Br)cc1,train,5,0,1,199544
neg,NEG-C016693,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,train,6,0,1,521830
neg,NEG-C016694,O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1,train,5,0,1,471757
neg,NEG-C016695,O=C(NC(=O)c1c(F)cccc1Cl)NC1c2ccccc2-c2ccccc21,train,5,0,1,302575
neg,NEG-C016699,O=C(NC(=S)N1CCc2ccccc21)c1ccc(Br)o1,train,8,0,1,55910
neg,NEG-C016701,O=C(NC(=S)NCCOCc1ccc(Cl)cc1)c1cncc(Br)c1,train,5,0,1,122294
neg,NEG-C016702,O=C(NC(=S)NCc1ccccc1)c1ccc(Br)cc1,train,5,0,1,456068
neg,NEG-C016703,O=C(NC(=S)NCc1cccs1)c1ccc(Cl)cc1,train,5,0,1,451112
neg,NEG-C016705,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc(Cl)c1Cl,train,5,0,1,248055
neg,NEG-C016706,O=C(NC(=S)Nc1ccc(Cl)cc1Cl)C1CCC1,train,13,0,2,23470
neg,NEG-C016707,O=C(NC(=S)Nc1ccc(Cl)cn1)c1ccc2c(c1)OCCO2,train,2,0,1,83285
neg,NEG-C016708,O=C(NC(=S)Nc1ccc(I)cn1)c1cccs1,train,5,0,1,20148
neg,NEG-C016709,O=C(NC(=S)Nc1cccc2ncccc12)c1cccs1,train,3,0,1,82858
neg,NEG-C016710,O=C(NC(=S)Nc1ccccc1Br)C1CCC1,train,4,0,1,24779
neg,NEG-C016711,O=C(NC(=S)Nc1ccccc1NC(=S)NC(=O)c1ccccc1)c1ccccc1,train,5,0,1,329494
neg,NEG-C016712,O=C(NC(=S)Nc1cccnc1)c1ccc2c(c1)OCO2,train,5,0,1,56729
neg,NEG-C016713,O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)C1CCC1,train,8,0,1,91039
neg,NEG-C016714,O=C(NC(=S)Nc1nc2ccccc2s1)c1ccccc1,train,5,0,1,82853
neg,NEG-C016715,O=C(NC(C(=O)O)C(C1CC1)C1CC1)OCc1ccccc1,train,8,0,1,185696
neg,NEG-C016716,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)C1CCCO1,train,5,0,1,97909
neg,NEG-C016718,O=C(NC(C(=O)O)c1ccccc1)c1ccccc1,train,5,0,1,86450
neg,NEG-C016719,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1,train,5,0,1,516148
neg,NEG-C016720,O=C(NC(CCO)C1CCOCC1)c1cc(F)c(F)cc1Cl,train,8,0,1,98170
neg,NEG-C016722,O=C(NC(CN1CCCC1=O)c1ccccc1)c1cccc2cn[nH]c12,train,5,0,1,282987
neg,NEG-C016723,O=C(NC(CN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)c[nH]c1=O,train,8,0,1,251726
neg,NEG-C016724,O=C(NC(CO)C(=O)O)c1ccccc1OC(F)F,train,5,0,1,11364
neg,NEG-C016726,O=C(NC(CO)CN1CCCCC1)c1cc(F)cc(Cl)c1,train,8,0,1,105144
neg,NEG-C016728,O=C(NC(CO)Cc1c[nH]c2ccccc12)C1CCc2nccn2C1,train,8,0,1,259801
neg,NEG-C016729,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,train,8,0,1,528378
neg,NEG-C016731,O=C(NC(CO)c1ccccc1)C1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1,train,5,0,1,279035
neg,NEG-C016733,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1,train,5,0,1,201824
neg,NEG-C016734,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1,train,5,0,1,121263
neg,NEG-C016736,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,train,16,0,1,239866
neg,NEG-C016738,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,train,5,0,1,547156
neg,NEG-C016739,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1,train,5,0,1,120310
neg,NEG-C016740,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(F)cc1,train,8,0,1,120890
neg,NEG-C016742,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1,train,5,0,1,456546
neg,NEG-C016746,O=C(NC(Cc1ccccn1)C(=O)O)C1CCCCC1,train,5,0,1,105763
neg,NEG-C016747,O=C(NC(Cc1cccnc1)C(=O)NC1CCOC1)c1ccccc1,train,8,0,1,256293
neg,NEG-C016748,O=C(NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1,train,5,0,1,347991
neg,NEG-C016749,O=C(NC(c1cccc(F)c1)c1ccccn1)c1cc(=O)[nH]c2ccc(F)cc12,train,8,0,1,328040
neg,NEG-C016751,O=C(NC(c1ccccc1)C1CC1)c1cc(C2CC2)[nH]n1,train,5,0,1,175168
neg,NEG-C016752,O=C(NC(c1ccccc1)C1CCCC1)N1CCS(=O)(=O)CC1,train,6,0,1,192666
neg,NEG-C016753,O=C(NC(c1ccccc1)c1nc2ccccc2[nH]1)c1ccco1,train,8,0,1,240229
neg,NEG-C016755,O=C(NC(c1cccnc1)C1CCOCC1)c1ccc2c(c1)OCO2,train,5,0,1,252968
neg,NEG-C016758,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2,train,8,0,1,505588
neg,NEG-C016759,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,train,8,0,1,506808
neg,NEG-C016760,O=C(NC1(C(=O)O)CC1)c1ccc(C(F)(F)F)cn1,train,5,0,1,20672
neg,NEG-C016761,O=C(NC1(C(=O)O)CC1)c1ccccc1Cl,train,4,0,1,10305
neg,NEG-C016762,O=C(NC1(C(=O)O)CCC1)c1cc2ccccc2[nH]1,train,8,0,1,61546
neg,NEG-C016765,O=C(NC1(C(=O)O)CCCC1)C1CC=CC1,train,8,0,1,30848
neg,NEG-C016767,O=C(NC1(C(=O)O)CCCC1)c1cc(F)ccc1F,train,8,0,1,39793
neg,NEG-C016768,O=C(NC1(C(=O)O)CCCC1)c1cccc(F)c1Cl,train,8,0,1,39416
neg,NEG-C016769,O=C(NC1(C(=O)O)CCCCC1)N1CCc2ccccc21,train,8,0,1,142429
neg,NEG-C016770,O=C(NC1(C(=O)O)CCCCC1)c1ccccc1Cl,train,8,0,1,65544
neg,NEG-C016772,O=C(NC1(C(=O)O)CCOC1)c1ccn(-c2ccccc2)n1,train,8,0,1,90837
neg,NEG-C016773,O=C(NC1(C(=O)O)CCOCC1)c1ccc(C2CCC2)cc1,train,8,0,1,185556
neg,NEG-C016775,O=C(NC1(C(=O)O)CCSC1)c1ccc(Cl)o1,train,8,0,1,54
neg,NEG-C016776,O=C(NC1(C(=O)O)CCc2ccccc21)C1CCCCO1,train,5,0,1,140895
neg,NEG-C016777,O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1F)c1cccs1,train,8,0,1,198075
neg,NEG-C016779,O=C(NC1(CCO)CC1)c1ccncc1Br,train,5,0,1,13890
neg,NEG-C016780,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12,train,6,0,1,518663
neg,NEG-C016781,O=C(NC1(CO)CCOC1)c1cc(F)cc2ccoc12,train,5,0,1,61406
neg,NEG-C016782,O=C(NC1(CO)CCOC1)c1ccc(Br)cc1F,train,5,0,1,24751
neg,NEG-C016784,O=C(NC1(c2cccs2)CCCC1)c1cncc(Br)c1,train,8,0,1,89045
neg,NEG-C016786,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,train,8,0,1,485960
neg,NEG-C016787,O=C(NC1=CC(=O)[C@@H]2O[C@@H]2[C@@H]1O)c1ccccc1O,train,8,0,1,37561
neg,NEG-C016789,O=C(NC1CC(=O)N(C2CC2)C1)NC1CCN(c2ccc(F)c(Cl)c2)C1=O,train,5,0,1,215989
neg,NEG-C016792,O=C(NC1CC(=O)N(c2ccc(Cl)cc2)C1)N(CCO)Cc1ccccc1,train,7,0,1,286096
neg,NEG-C016793,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,train,5,0,1,518977
neg,NEG-C016795,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1,train,5,0,1,537367
neg,NEG-C016798,O=C(NC1CC1)C1CCCN1C(=O)Cn1c(=O)cnc2ccccc21,train,5,0,1,218957
neg,NEG-C016799,O=C(NC1CC1)C1CCCN1C(=O)NCCc1ccc(OC(F)(F)F)cc1,train,5,0,1,223679
neg,NEG-C016800,O=C(NC1CC1)C1CCCN1C(=O)NCc1ccc(N2CCCC2=O)cc1,train,1,0,1,296901
neg,NEG-C016801,O=C(NC1CC1)C1CCCN1C(=O)NCc1cnn(Cc2ccccc2)c1,train,5,0,1,295385
neg,NEG-C016805,O=C(NC1CCC(C(=O)NS(=O)(=O)CC2CCC2)CC1)C1CCCC1,train,8,0,1,237708
neg,NEG-C016806,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,train,8,0,1,517101
neg,NEG-C016807,O=C(NC1CCC(CO)CC1)C1CC(=O)N(c2cn[nH]c2)C1,train,1,0,1,111073
neg,NEG-C016808,O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1,train,5,0,1,519075
neg,NEG-C016810,O=C(NC1CCC(F)(F)CC1)c1cccnc1-n1cncn1,train,8,0,1,63349
neg,NEG-C016811,O=C(NC1CCC(NC(=O)c2cccc(F)c2)CC1)c1cccc(F)c1,train,4,0,1,281625
neg,NEG-C016813,O=C(NC1CCC(Oc2cnccn2)CC1)c1cccs1,train,5,0,1,96325
neg,NEG-C016815,O=C(NC1CCC12CCOCC2)c1cccc(Oc2ccc(F)cc2)c1,train,5,0,1,312924
neg,NEG-C016819,O=C(NC1CCCCCC1)C1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1,train,8,0,1,342914
neg,NEG-C016820,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,train,8,0,1,492798
neg,NEG-C016821,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1n[nH]c2c1CCCC2,train,6,0,1,292994
neg,NEG-C016822,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1,train,5,0,1,535171
neg,NEG-C016823,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,train,5,0,1,447304
neg,NEG-C016824,O=C(NC1CCCS(=O)(=O)C1)c1ccc(C(=O)O)nc1,train,8,0,1,26850
neg,NEG-C016825,O=C(NC1CCCc2c1[nH]c1ccccc21)[C@H](c1ccccc1)n1cnnn1,train,5,0,1,309225
neg,NEG-C016827,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)C1CCc2nnnn2CC1,train,8,0,1,324502
neg,NEG-C016829,O=C(NC1CCN(C(=O)c2ccoc2)CC1)C1CCCN1C(=O)c1ccccc1,train,5,0,1,339603
neg,NEG-C016830,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1,train,3,0,1,535140
neg,NEG-C016831,O=C(NC1CCN(CC(F)(F)F)C1=O)c1[nH]c2ccccc2c1Br,train,5,0,1,84856
neg,NEG-C016832,O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1,train,3,0,1,418755
neg,NEG-C016833,O=C(NC1CCN(CCc2ccccc2)CC1)c1ccn[nH]1,train,8,0,1,187411
neg,NEG-C016834,O=C(NC1CCN(Cc2ccsc2)C1)c1ccc(Cl)s1,train,5,0,1,63051
neg,NEG-C016837,O=C(NC1CCN(c2cccc(Cl)c2)C1=O)c1ccc2[nH]c(=O)[nH]c2n1,train,5,0,1,158995
neg,NEG-C016838,O=C(NC1CCN(c2nc3ccccc3[nH]2)CC1)C1CCC1,train,8,0,1,187368
neg,NEG-C016839,O=C(NC1CCN(c2nccs2)CC1)c1ccc2[nH]cnc2n1,train,8,0,1,94498
neg,NEG-C016840,O=C(NC1CCN(c2nccs2)CC1)c1ccc2cc[nH]c2c1,train,10,0,1,172806
neg,NEG-C016841,O=C(NC1CCN(c2nnc3ccc(C(F)(F)F)cn23)CC1)c1cccc(F)c1,train,5,0,1,243309
neg,NEG-C016842,O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,train,16,0,1,32762
neg,NEG-C016843,O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl,train,8,0,1,129378
neg,NEG-C016844,O=C(NC1CCOC1c1ccc(Cl)c(F)c1)C1CC1c1c(F)cccc1F,train,1,0,1,276103
neg,NEG-C016845,O=C(NC1CCOC2(CCOCC2)C1)c1cncc(O)c1,train,4,0,1,105915
neg,NEG-C016846,O=C(NC1CCOCC1)N(Cc1ccoc1)Cc1cccs1,train,5,0,1,142557
neg,NEG-C016848,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1,train,4,0,1,452355
neg,NEG-C016849,O=C(NC1CCOCCC1(F)F)c1cc2sc(C(=O)O)cc2[nH]1,train,8,0,1,60708
neg,NEG-C016850,O=C(NC1CCOc2c1ccc(Cl)c2Cl)c1cccc(=O)[nH]1,train,5,0,1,83103
neg,NEG-C016851,O=C(NC1CCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1,train,5,0,1,192656
neg,NEG-C016852,O=C(NC1CCS(=O)(=O)CC1)C1CCC2CCCCC2C1,train,4,0,1,154772
neg,NEG-C016853,O=C(NC1CCc2c(Cl)cccc21)N1CCCS(=O)(=O)CC1,train,8,0,1,101980
neg,NEG-C016855,O=C(NC1CCc2ccc(F)cc21)c1cn[nH]c1-c1ccccc1,train,5,0,1,241357
neg,NEG-C016856,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2,train,8,0,1,543084
neg,NEG-C016857,O=C(NC1CCc2nc[nH]c2C1)c1cc(C2CC2)nc2ccccc12,train,5,0,1,282848
neg,NEG-C016858,O=C(NC1CCc2nnc(Cc3ccccc3)n2C1)C1CC1,train,5,0,1,180679
neg,NEG-C016860,O=C(NC1CN(c2ccccn2)C1)c1ccc(C(F)(F)F)nc1,train,8,0,1,85781
neg,NEG-C016861,O=C(NC1CN(c2ccccn2)C1)c1ccc2nsnc2c1,train,8,0,1,86266
neg,NEG-C016862,O=C(NC1CN(c2ccccn2)C1)c1cncc(Br)c1,train,8,0,1,58614
neg,NEG-C016863,O=C(NC1CN(c2cnccn2)C1)c1cc(Br)cs1,train,8,0,1,22169
neg,NEG-C016864,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,train,8,0,1,508970
neg,NEG-C016865,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,train,8,0,1,505220
neg,NEG-C016866,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,train,8,0,1,453883
neg,NEG-C016867,O=C(NC1CN(c2ncnc3ccsc23)C1)c1cccc(-n2cccn2)c1,train,5,0,1,242251
neg,NEG-C016868,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,train,10,0,2,458118
neg,NEG-C016869,O=C(NC1COc2ccccc2C1)c1n[nH]c(=O)c2ccccc12,train,8,0,1,202037
neg,NEG-C016872,O=C(NC1C[C@H]2C[C@@H]1N(C(=O)Nc1ccc3c(c1)OCO3)C2)c1cccs1,train,8,0,1,249690
neg,NEG-C016873,O=C(NC1Cc2ccccc2C1)c1ccc2c(c1)OC(F)(F)O2,train,8,0,1,157677
neg,NEG-C016875,O=C(NC1c2ccccc2CC1O)c1ccsc1,train,5,0,1,59872
neg,NEG-C016876,O=C(NCC#CCN1CCCCC1)Nc1ccc2c(c1)OCO2,train,3,0,1,183333
neg,NEG-C016877,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1ccc2c(c1)OCO2,train,1,0,1,475067
neg,NEG-C016878,O=C(NCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)c1cccnc1,train,8,0,1,279822
neg,NEG-C016879,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,train,3,0,1,517671
neg,NEG-C016880,O=C(NCC(=O)N1CCCC1)Nc1ccc2ccccc2c1,train,5,0,1,175368
neg,NEG-C016881,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1,train,5,0,1,462729
neg,NEG-C016884,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,train,5,0,1,535635
neg,NEG-C016885,O=C(NCC(=O)N1CCN(C2CCS(=O)(=O)CC2)CC1)c1ccccc1,train,5,0,1,233393
neg,NEG-C016886,O=C(NCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(OC(F)(F)F)cc1,train,8,0,1,248597
neg,NEG-C016887,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,train,5,0,1,504337
neg,NEG-C016888,O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1,train,3,0,1,402644
neg,NEG-C016889,O=C(NCC(C(=O)O)c1ccccc1)c1ccnc(C2CC2)n1,train,8,0,1,167544
neg,NEG-C016890,O=C(NCC(C(=O)O)c1ccccc1)c1cnn2ccccc12,train,5,0,1,466062
neg,NEG-C016891,O=C(NCC(C(=O)O)c1ccccc1)c1cscn1,train,5,0,1,38592
neg,NEG-C016892,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1,train,8,0,1,473589
neg,NEG-C016893,O=C(NCC(Cc1cccc(F)c1)n1cccc1)c1ccc(=O)[nH]n1,train,8,0,1,206618
neg,NEG-C016894,O=C(NCC(F)(F)F)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,train,5,0,1,170871
neg,NEG-C016896,O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1ccsc1,train,5,0,1,57807
neg,NEG-C016897,O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1coc(C2CCOCC2)n1,train,5,0,1,212901
neg,NEG-C016898,O=C(NCC(O)(c1ccccc1)C1CC1)c1ccc2c(c1)OCO2,train,8,0,1,250866
neg,NEG-C016899,O=C(NCC(O)(c1ccccc1)C1CCOCC1)NC(c1ccccc1)c1ccccc1,train,5,0,1,393167
neg,NEG-C016900,O=C(NCC(O)(c1ccsc1)c1ccco1)C1(c2ccc(Cl)cc2)CCCC1,train,8,0,1,333531
neg,NEG-C016902,O=C(NCC(O)C1CCCC1)c1cc2cccnc2[nH]1,train,8,0,1,102590
neg,NEG-C016903,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,train,8,0,1,466394
neg,NEG-C016905,O=C(NCC(O)c1ccc(-c2ccco2)cc1)c1cccs1,train,8,0,1,466226
neg,NEG-C016906,O=C(NCC(O)c1ccc(-c2ccco2)o1)Nc1ccccc1,train,5,0,1,466751
neg,NEG-C016907,O=C(NCC(O)c1ccc(-c2ccco2)o1)c1cccs1,train,8,0,1,86470
neg,NEG-C016908,O=C(NCC(O)c1ccc(-c2cccs2)cc1)C1CC=CCC1,train,5,0,1,479770
neg,NEG-C016909,O=C(NCC(O)c1ccc(-c2cccs2)o1)C1CCOC1,train,5,0,1,97889
neg,NEG-C016910,O=C(NCC(O)c1ccc(-c2cccs2)o1)c1ccc(OC(F)(F)F)cc1,train,8,0,1,200073
neg,NEG-C016911,O=C(NCC(O)c1ccc(-c2ccsc2)o1)c1c(F)cccc1Cl,train,5,0,1,157282
neg,NEG-C016912,O=C(NCC(O)c1ccc(-n2cccn2)cc1)C1CCOC1,train,5,0,1,138515
neg,NEG-C016913,O=C(NCC(O)c1ccc(-n2cccn2)cc1)c1noc2c1CCCC2,train,5,0,1,254181
neg,NEG-C016915,O=C(NCC(O)c1ccccn1)c1ccnc(OCC2CC2)c1,train,8,0,1,175551
neg,NEG-C016917,O=C(NCC(O)c1ccoc1)C1(c2cccs2)CCCC1,train,4,0,1,140731
neg,NEG-C016918,O=C(NCC(O)c1ccoc1)c1ccccc1Br,train,5,0,1,506944
neg,NEG-C016919,O=C(NCC(c1ccc(Br)cc1)c1c[nH]c2ccccc12)c1ccco1,train,5,0,1,303842
neg,NEG-C016920,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(F)cc1,train,5,0,1,348509
neg,NEG-C016922,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cccs1,train,5,0,1,305550
neg,NEG-C016923,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1,train,4,0,1,541252
neg,NEG-C016924,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,train,5,0,1,541445
neg,NEG-C016926,O=C(NCC(c1ccco1)n1cccn1)c1ccc2ncsc2c1,train,5,0,1,160078
neg,NEG-C016927,O=C(NCC(c1cccs1)N1CCOCC1)Nc1cccc(Cl)c1,train,7,0,1,178499
neg,NEG-C016928,O=C(NCC(c1cccs1)n1cccn1)c1ccc(Cl)s1,train,8,0,1,57429
neg,NEG-C016930,O=C(NCC(c1ccsc1)n1cccn1)Nc1ccccc1Cl,train,8,0,1,122833
neg,NEG-C016931,O=C(NCC1(C(=O)O)CC1)c1ccc(-c2ccccn2)nc1,train,8,0,1,124290
neg,NEG-C016933,O=C(NCC1(C(=O)O)CCC1)c1cc(C(F)(F)F)nn1C1CC1,train,5,0,1,65800
neg,NEG-C016934,O=C(NCC1(C(=O)O)CCC1)c1cc[nH]c(=O)c1,train,8,0,1,26768
neg,NEG-C016935,O=C(NCC1(C(=O)O)CCC1)c1ccc(CO)cc1,train,8,0,1,70255
neg,NEG-C016937,O=C(NCC1(C(F)(F)F)CC1)N1CCS(=O)(=O)CC1,train,8,0,1,4854
neg,NEG-C016938,O=C(NCC1(C(O)c2ccccc2)CC1)c1c[nH]n2c(=O)ccnc12,train,7,0,1,529197
neg,NEG-C016940,O=C(NCC1(CO)CCCC1)c1ccnc2ccccc12,train,5,0,1,179650
neg,NEG-C016941,O=C(NCC1(Cc2ccc(F)cc2)CC1)N1CCn2ncnc2C1,train,5,0,1,179463
neg,NEG-C016943,O=C(NCC1(N2CCCCC2)CCOCC1)c1ccc2[nH]cnc2n1,train,5,0,1,233712
neg,NEG-C016944,O=C(NCC1(N2CCOCC2)CCC1)Nc1ccccc1Cl,train,2,0,1,147709
neg,NEG-C016946,O=C(NCC1(N2CCOCC2)CCSCC1)Nc1ccc(Cl)c(Cl)c1,train,3,0,1,189308
neg,NEG-C016947,O=C(NCC1(N2CCOCC2)CCSCC1)Nc1ccccc1C(F)(F)F,train,8,0,1,230291
neg,NEG-C016949,O=C(NCC1(N2CCOCC2)CCSCC1)c1ccno1,train,7,0,1,76911
neg,NEG-C016950,O=C(NCC1(N2CCSCC2)CCOCC1)Nc1cccc(C(F)(F)F)c1,train,8,0,1,230267
neg,NEG-C016951,O=C(NCC1(O)CCC1)c1cc(=O)c2ccccc2o1,train,8,0,1,91591
neg,NEG-C016952,O=C(NCC1(O)CCCc2occc21)c1c(F)cccc1Cl,train,4,0,1,122505
neg,NEG-C016954,O=C(NCC1(O)CCOCC1)C1(c2ccc(Cl)cc2)CC1,train,5,0,1,141477
neg,NEG-C016955,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,train,5,0,1,464262
neg,NEG-C016956,O=C(NCC1(O)CCOCC1)Nc1ccccc1C(F)(F)F,train,5,0,1,68319
neg,NEG-C016957,O=C(NCC1(O)CCOCC1)c1cc(Br)cs1,train,8,0,1,15412
neg,NEG-C016958,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,train,8,0,1,534511
neg,NEG-C016959,O=C(NCC1(O)CCOCC1)c1ccc(Br)o1,train,5,0,1,15430
neg,NEG-C016960,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,train,8,0,1,451778
neg,NEG-C016961,O=C(NCC1(O)CCOc2ccccc21)c1cccc(Br)c1,train,8,0,1,163207
neg,NEG-C016962,O=C(NCC1(O)CCc2ccccc21)Nc1ccc2c(c1)OCO2,train,5,0,1,210901
neg,NEG-C016963,O=C(NCC1(O)CCc2ccccc21)Nc1ccccc1Cl,train,5,0,1,166139
neg,NEG-C016964,O=C(NCC1(O)CCc2ccccc2C1)c1ccccc1C(F)(F)F,train,8,0,1,245384
neg,NEG-C016966,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,train,8,0,1,454475
neg,NEG-C016967,O=C(NCC1(O)CSCCSC1)c1cc2ccccc2[nH]1,train,8,0,1,99104
neg,NEG-C016969,O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1,train,5,0,1,447992
neg,NEG-C016972,O=C(NCC1(O)CSCCSC1)c1cccc(Cl)c1,train,8,0,1,451819
neg,NEG-C016974,O=C(NCC1(c2cc(F)cc(C(F)(F)F)c2)CC1)Nc1cc(C2CCOCC2)on1,train,8,0,1,284350
neg,NEG-C016975,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,train,24,0,1,491581
neg,NEG-C016976,O=C(NCC1(c2ccccc2)CCOCC1)C(O)c1cc(Cl)cc(Cl)c1,train,8,0,1,482530
neg,NEG-C016978,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,456385
neg,NEG-C016979,O=C(NCC1(c2ccsc2)CC1)c1ccc(C(F)(F)F)nc1,train,8,0,1,85705
neg,NEG-C016980,O=C(NCC1(c2ccsc2)CCCC1)c1cc2ccccc2[nH]1,train,8,0,1,253351
neg,NEG-C016981,O=C(NCC1(c2ccsc2)CCOCC1)c1ccc(Cl)s1,train,8,0,1,457177
neg,NEG-C016982,O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1,train,2,0,1,373895
neg,NEG-C016983,O=C(NCC1CC(=O)N(Cc2ccc(F)cc2)C1)Nc1ccc(C(F)(F)F)cc1,train,7,0,1,279682
neg,NEG-C016984,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,train,2,0,1,473789
neg,NEG-C016985,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,train,8,0,1,461699
neg,NEG-C016986,O=C(NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1)Nc1cccc(C(F)(F)F)c1,train,5,0,1,277435
neg,NEG-C016987,O=C(NCC1CC(=O)N(c2ccccc2)C1)Nc1ccccc1C(F)(F)F,train,8,0,1,245169
neg,NEG-C016989,O=C(NCC1CC1)c1cc(-c2c[nH]c3ccccc23)n[nH]1,train,5,0,1,127824
neg,NEG-C016990,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F,train,5,0,1,509565
neg,NEG-C016991,O=C(NCC1CCCC(F)(F)C1)c1cnns1,train,4,0,1,3117
neg,NEG-C016993,O=C(NCC1CCCC12NC(=O)NC2=O)Nc1ccn(-c2cccc(C(F)(F)F)c2)n1,train,8,0,1,248660
neg,NEG-C016995,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1,train,2,0,1,540190
neg,NEG-C016996,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,train,15,0,1,179144
neg,NEG-C016997,O=C(NCC1CCCN(C(=O)c2n[nH]c3ccccc3c2=O)C1)c1ccncc1Cl,train,8,0,1,307877
neg,NEG-C016998,O=C(NCC1CCCNC1)c1n[nH]c2ccccc12,train,5,0,1,71949
neg,NEG-C017001,O=C(NCC1CCCO1)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1,train,8,0,1,385140
neg,NEG-C017002,O=C(NCC1CCCO1)c1cccc(NC(=S)NC(=O)C2CCCCC2)c1,train,8,0,1,297986
neg,NEG-C017003,O=C(NCC1CCCO1)c1ccnc(C(=O)O)c1,train,7,0,1,26750
neg,NEG-C017004,O=C(NCC1CCCO1)c1csc(Nc2ccccc2)n1,train,5,0,1,96330
neg,NEG-C017008,O=C(NCC1CCN(C2CCCC2)CC1)Nc1ccccc1Cl,train,2,0,1,234487
neg,NEG-C017011,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1,train,7,0,1,507614
neg,NEG-C017012,O=C(NCC1CCN(CC(F)(F)F)C1)c1cc(-c2ccccc2Cl)n[nH]1,train,8,0,1,170013
neg,NEG-C017013,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,train,5,0,1,487826
neg,NEG-C017014,O=C(NCC1CCN(Cc2cccs2)CC1)c1cc(=O)[nH]c(C2CC2)n1,train,5,0,1,265485
neg,NEG-C017015,O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)c1ccsc1,train,5,0,1,75402
neg,NEG-C017016,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,train,6,0,1,519764
neg,NEG-C017017,O=C(NCC1CCN1C1CCOCC1)c1cc(F)c2ncccc2c1,train,4,0,1,258334
neg,NEG-C017018,O=C(NCC1CCNC1)c1cc2cc(Cl)ccc2[nH]1,train,5,0,1,65241
neg,NEG-C017019,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F,train,8,0,1,472301
neg,NEG-C017020,O=C(NCC1CN(c2ccc(F)cc2)C(=O)O1)c1cccc2ccccc12,train,5,0,1,304170
neg,NEG-C017023,O=C(NCC1COc2ccccc2O1)C1COc2ccccc2O1,train,3,0,1,208486
neg,NEG-C017026,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,train,6,0,1,488508
neg,NEG-C017028,O=C(NCCC(CCO)c1cccs1)c1ccc(C(F)(F)F)nc1,train,5,0,1,130248
neg,NEG-C017029,O=C(NCCC(CCO)c1cccs1)c1ccc(Cl)s1,train,8,0,1,65494
neg,NEG-C017030,O=C(NCCC(CCO)c1cccs1)c1cncc(Br)c1,train,8,0,1,94858
neg,NEG-C017031,O=C(NCCC(CCO)c1ccsc1)c1cccc(C(F)(F)F)c1,train,4,0,1,170856
neg,NEG-C017032,O=C(NCCC(O)C1CC1)Nc1cccc(C(F)(F)F)c1,train,5,0,1,68208
neg,NEG-C017033,O=C(NCCC(O)c1cccc(Cl)c1)NCc1cccs1,train,5,0,1,95081
neg,NEG-C017034,O=C(NCCC(O)c1cccc2ccccc12)Nc1ccccc1,train,5,0,1,282264
neg,NEG-C017035,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,train,8,0,1,482171
neg,NEG-C017037,O=C(NCCC(O)c1ccco1)Nc1ccc(C(F)(F)F)cc1,train,8,0,1,456911
neg,NEG-C017039,O=C(NCCC(O)c1ccco1)c1ccc(Br)o1,train,5,0,1,23440
neg,NEG-C017041,O=C(NCCC(O)c1ccoc1)c1cccc(Br)c1,train,13,0,2,60186
neg,NEG-C017044,O=C(NCCC1=CCCCC1)c1cncc(Br)c1,train,5,0,1,67810
neg,NEG-C017045,O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl,train,4,0,1,32465
neg,NEG-C017046,O=C(NCCCCN1CCOCC1)c1cc(=O)c2ccccc2[nH]1,train,5,0,1,228279
neg,NEG-C017047,O=C(NCCCCNC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1,train,7,0,1,208615
neg,NEG-C017048,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,train,5,0,1,510972
neg,NEG-C017050,O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)nc2n[nH]c(-c3ccccc3)c12,train,4,0,1,385970
neg,NEG-C017051,O=C(NCCCN1CCOCC1)c1cc2cc(F)ccc2[nH]1,train,8,0,1,141842
neg,NEG-C017052,O=C(NCCCN1CCOCC1)c1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1,train,4,0,1,367040
neg,NEG-C017053,O=C(NCCCNC(=O)c1cc(Cl)ccc1Cl)c1ccco1,train,7,0,1,86768
neg,NEG-C017056,O=C(NCCCNC(=O)c1cccs1)c1cc2ccccc2[nH]1,train,16,0,1,167215
neg,NEG-C017057,O=C(NCCCNC(=O)c1cccs1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1,train,8,0,1,240844
neg,NEG-C017058,O=C(NCCCNC(=O)c1cccs1)c1cccc(Cl)c1,train,5,0,1,89271
neg,NEG-C017059,O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1,train,5,0,1,389319
neg,NEG-C017060,O=C(NCCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1,train,5,0,1,288689
neg,NEG-C017061,O=C(NCCCc1cccc(F)c1)c1ccnc(C(=O)O)c1,train,8,0,1,123500
neg,NEG-C017062,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1,train,5,0,1,534663
neg,NEG-C017064,O=C(NCCCc1cnc2ncnn2c1)c1cccc(Cl)c1,train,8,0,1,87070
neg,NEG-C017065,O=C(NCCCc1n[nH]c(=O)[nH]1)C1CCCCC1,train,8,0,1,32552
neg,NEG-C017066,O=C(NCCCn1cccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,8,0,1,120674
neg,NEG-C017071,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,train,8,0,1,466931
neg,NEG-C017072,O=C(NCCCn1nc(-c2ccco2)ccc1=O)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,243210
neg,NEG-C017073,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)Nc1ccccc1C(F)(F)F,train,13,0,1,277468
neg,NEG-C017075,O=C(NCCN1C(=O)CNC1=O)N1CCC(Cc2ccccc2)CC1,train,8,0,1,231547
neg,NEG-C017076,O=C(NCCN1CCC(c2cccs2)CC1)Nc1ccccc1F,train,2,0,1,224053
neg,NEG-C017078,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1,train,8,0,1,547047
neg,NEG-C017079,O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12,train,2,0,1,394293
neg,NEG-C017081,O=C(NCCN1CCNCC1)Nc1ccc(Cl)cc1,train,4,0,1,49880
neg,NEG-C017082,O=C(NCCN1CCOCC1)Nc1ccc(C(=O)/C=C/c2cccc(N3CCOCC3)n2)cc1,train,5,0,1,380898
neg,NEG-C017083,O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1,train,4,0,1,374993
neg,NEG-C017085,O=C(NCCN1CCOCC1)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1,train,8,0,1,408695
neg,NEG-C017086,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,train,4,0,1,526547
neg,NEG-C017088,O=C(NCCNC(=O)c1ccc(Br)o1)c1cccnc1,train,11,0,2,37667
neg,NEG-C017089,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1,train,7,0,1,85020
neg,NEG-C017090,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1ccco1,train,7,0,1,57081
neg,NEG-C017091,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,train,5,0,1,453395
neg,NEG-C017093,O=C(NCCNC(=O)c1ccccc1)NC1c2ccccc2CC1O,train,5,0,1,256245
neg,NEG-C017094,O=C(NCCNC(=O)c1ccccc1Br)c1ccncc1,train,8,0,1,86586
neg,NEG-C017095,O=C(NCCNC(=O)c1cccnc1Cl)c1ccc2ccccc2n1,train,4,0,1,201545
neg,NEG-C017096,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,train,8,0,1,449020
neg,NEG-C017103,O=C(NCCNc1ccc(-n2cccn2)nn1)c1cccs1,train,8,0,1,62173
neg,NEG-C017105,O=C(NCCO)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,train,5,0,1,276381
neg,NEG-C017107,O=C(NCCOCCn1cccn1)c1cc(=O)c2ccccc2o1,train,16,0,1,168099
neg,NEG-C017109,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccccc1C(F)(F)F,train,8,0,1,286345
neg,NEG-C017110,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,train,8,0,1,542081
neg,NEG-C017112,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl,train,5,0,1,522176
neg,NEG-C017114,O=C(NCCc1c[nH]c2ccc(Cl)cc12)C(F)(F)c1cccnc1,train,5,0,1,158625
neg,NEG-C017115,O=C(NCCc1c[nH]c2ccc(Cl)cc12)C1CCc2[nH]ncc2C1,train,5,0,1,212605
neg,NEG-C017116,O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(NC(=O)c2nnc(C3CC3)s2)c1,train,8,0,1,348905
neg,NEG-C017117,O=C(NCCc1c[nH]c2ccc(F)cc12)C1(c2ccccc2)CCOCC1,train,5,0,1,335669
neg,NEG-C017118,O=C(NCCc1c[nH]c2ccccc12)C(Cn1cnnn1)c1ccccc1,train,5,0,1,283587
neg,NEG-C017119,O=C(NCCc1c[nH]c2ccccc12)C1(c2ccccc2)CCOCC1,train,5,0,1,337474
neg,NEG-C017120,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1,train,5,0,1,489350
neg,NEG-C017121,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3ccccc23)C1,train,5,0,1,332999
neg,NEG-C017122,O=C(NCCc1c[nH]c2ccccc12)C1CCCN1c1nnc(N2CCCC2=O)s1,train,5,0,1,318877
neg,NEG-C017123,O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2ncnc3c2oc2ccccc23)CC1,train,6,0,1,384699
neg,NEG-C017124,O=C(NCCc1c[nH]c2ccccc12)N1CCCCC1c1ncc[nH]1,train,8,0,1,262698
neg,NEG-C017125,O=C(NCCc1c[nH]c2ccccc12)N1CCC[C@H]1CN1CCOCC1,train,4,0,1,299164
neg,NEG-C017126,O=C(NCCc1c[nH]c2ccccc12)NC1CC(=O)N(c2ccc(F)cc2)C1,train,8,0,1,310669
neg,NEG-C017128,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2cccnc2)nc2ccccc12,train,13,0,2,373699
neg,NEG-C017129,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccncc2)nc2ccccc12,train,3,0,1,373704
neg,NEG-C017130,O=C(NCCc1c[nH]c2ccccc12)c1cc2occc2n1Cc1ccccc1,train,5,0,1,363006
neg,NEG-C017131,O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1,train,8,0,1,312323
neg,NEG-C017132,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1,train,5,0,1,539322
neg,NEG-C017133,O=C(NCCc1c[nH]c2ccccc12)c1ccc2nccn2n1,train,8,0,1,162690
neg,NEG-C017134,O=C(NCCc1c[nH]c2ccccc12)c1ncnc2c1CCCC2,train,2,0,1,253662
neg,NEG-C017135,O=C(NCCc1ccc(Cl)cc1)c1ccnc(OC2CCOC2)c1,train,7,0,1,212502
neg,NEG-C017137,O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cccc1,train,5,0,1,282285
neg,NEG-C017138,O=C(NCCc1ccc(O)cc1)NC1CCS(=O)(=O)C1,train,5,0,1,48989
neg,NEG-C017139,O=C(NCCc1ccc(O)cc1)Nc1ccn(Cc2ccccn2)n1,train,5,0,1,214907
neg,NEG-C017140,O=C(NCCc1ccc(O)cc1)c1ccc2nc(C(F)(F)F)[nH]c2c1,train,6,0,1,159191
neg,NEG-C017142,O=C(NCCc1ccc2[nH]ccc2c1)C1(O)CCCC1,train,5,0,1,142171
neg,NEG-C017143,O=C(NCCc1ccc2c(c1)OCO2)c1ccccc1CCO,train,8,0,1,215631
neg,NEG-C017144,O=C(NCCc1ccc2cn[nH]c2c1)N1CCCC1,train,5,0,1,71954
neg,NEG-C017146,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1,train,5,0,1,536336
neg,NEG-C017148,O=C(NCCc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12,train,5,0,1,348567
neg,NEG-C017150,O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC1,train,5,0,1,252232
neg,NEG-C017151,O=C(NCCc1cccs1)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1,train,8,0,1,245060
neg,NEG-C017152,O=C(NCCc1cccs1)c1cncc(Br)c1,train,8,0,1,22138
neg,NEG-C017153,O=C(NCCc1ccncc1)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,58663
neg,NEG-C017155,O=C(NCCc1ccncc1)c1cc(-c2ccncc2)nc2ccccc12,train,4,0,1,329428
neg,NEG-C017156,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,train,8,0,1,524003
neg,NEG-C017157,O=C(NCCc1ccncc1)c1cnc(OC2CCOC2)c(Cl)c1,train,13,0,2,170187
neg,NEG-C017158,O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1n[nH]c2c1CCC2,train,8,0,1,206586
neg,NEG-C017160,O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)c1cc(F)cc(F)c1,train,8,0,1,157204
neg,NEG-C017161,O=C(NCCc1nc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc(F)c(Cl)c1,train,8,0,1,199722
neg,NEG-C017162,O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)c1ccccc1,train,5,0,1,349898
neg,NEG-C017165,O=C(NCCc1nnc(-c2ccccc2)o1)c1ccc(F)c(F)c1,train,8,0,1,157624
neg,NEG-C017166,O=C(NCCc1nnc(-c2ccccc2)o1)c1ccnc(C(F)(F)F)c1,train,5,0,1,157800
neg,NEG-C017167,O=C(NCCc1nnc2ccccn12)Nc1cccc2ccccc12,train,8,0,1,243911
neg,NEG-C017168,O=C(NCCn1cc(-c2cccnc2)cn1)C(c1ccccc1)c1ccccc1,train,5,0,1,363879
neg,NEG-C017169,O=C(NCCn1cc(-c2ccco2)cn1)C1(c2ccc(Cl)cc2)CCCC1,train,4,0,1,312288
neg,NEG-C017170,O=C(NCCn1cc(-c2ccncc2)cn1)NCc1cccs1,train,3,0,1,132128
neg,NEG-C017171,O=C(NCCn1cc(-c2ccoc2)cn1)c1ccc(Cl)s1,train,8,0,1,57288
neg,NEG-C017172,O=C(NCCn1ccc(-c2ccccn2)n1)Nc1ccc(F)cc1,train,5,0,1,164361
neg,NEG-C017173,O=C(NCCn1ccc(-c2ccncc2)n1)c1ccc(Cl)s1,train,8,0,1,85353
neg,NEG-C017174,O=C(NCCn1ccc(-c2ccsc2)n1)c1ccsc1,train,3,0,1,59668
neg,NEG-C017176,O=C(NCCn1ccc2ccccc21)Nc1c[nH]c2ccccc12,train,8,0,1,246816
neg,NEG-C017178,O=C(NCCn1cccc1)c1ccc(OC2CCOC2)nc1,train,8,0,1,138498
neg,NEG-C017180,O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl,train,2,0,1,462890
neg,NEG-C017181,O=C(NCCn1ccn2nccc12)C1(c2cccs2)CCCC1,train,6,0,1,181355
neg,NEG-C017183,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12,train,5,0,1,456642
neg,NEG-C017184,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc(Cl)cc1,train,8,0,1,125560
neg,NEG-C017185,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,train,8,0,1,473025
neg,NEG-C017186,O=C(NCCn1cnc2ccsc2c1=O)C1(c2ccc(Cl)cc2)CCCC1,train,8,0,1,281385
neg,NEG-C017187,O=C(NCCn1cnc2ccsc2c1=O)C1(c2ccccc2)CCOCC1,train,8,0,1,285036
neg,NEG-C017188,O=C(NCCn1cncn1)c1ccccc1S(=O)(=O)N1CCCCC1,train,5,0,1,146818
neg,NEG-C017189,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,train,5,0,1,352248
neg,NEG-C017191,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,train,8,0,1,489245
neg,NEG-C017192,O=C(NCCn1nc(-c2cccnc2)ccc1=O)Nc1ccc(F)cc1F,train,5,0,1,201622
neg,NEG-C017193,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,train,5,0,1,482555
neg,NEG-C017195,O=C(NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21)c1cccc2ccccc12,train,3,0,1,373569
neg,NEG-C017198,O=C(NCCn1ncc2c(NCc3ccco3)ncnc21)c1ccc(F)cc1F,train,8,0,1,241212
neg,NEG-C017200,O=C(NC[C@@H](C(=O)O)c1ccccc1)OCc1ccccc1,train,5,0,1,467670
neg,NEG-C017201,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F,train,5,0,1,471863
neg,NEG-C017202,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1,train,8,0,1,461132
neg,NEG-C017203,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccsc1,train,8,0,1,119931
neg,NEG-C017204,O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cc(Cl)c(Cl)s1,train,8,0,1,242572
neg,NEG-C017205,O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,train,5,0,1,244919
neg,NEG-C017206,O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1,train,2,0,1,343299
neg,NEG-C017207,O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F,train,8,0,1,90048
neg,NEG-C017208,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cc(Cl)c(Cl)s1,train,5,0,1,242557
neg,NEG-C017210,O=C(NC[C@]12CCC[C@H]1CN(c1ccc3nnnn3n1)C2)C1=CCOCC1,train,5,0,1,229595
neg,NEG-C017212,O=C(NCc1[nH]ncc1Br)[C@]12CNC[C@H]1COC2,train,5,0,1,16163
neg,NEG-C017214,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,train,5,0,1,545142
neg,NEG-C017215,O=C(NCc1cc(-c2ccco2)cs1)Nc1ccccc1Cl,train,8,0,1,118536
neg,NEG-C017216,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1,train,8,0,1,492546
neg,NEG-C017217,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1,train,8,0,1,512448
neg,NEG-C017218,O=C(NCc1cc2ccccc2[nH]1)c1ccc(COc2ccccc2Cl)o1,train,8,0,1,303942
neg,NEG-C017219,O=C(NCc1ccc(-c2ccccc2)cc1)C1CC(O)CN1C(=O)c1ccc(F)cc1,train,8,0,1,374949
neg,NEG-C017222,O=C(NCc1ccc(-c2ccsc2)o1)c1ccc(Cl)s1,train,5,0,1,508761
neg,NEG-C017223,O=C(NCc1ccc(-c2cnc[nH]2)cc1)C1CC12CCCC2,train,5,0,1,220722
neg,NEG-C017226,O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)N1CCn2cncc2C1,train,5,0,1,295398
neg,NEG-C017227,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1,train,8,0,1,491840
neg,NEG-C017228,O=C(NCc1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1,train,8,0,1,122515
neg,NEG-C017230,O=C(NCc1ccc(Cl)cc1)NC1CN(c2ccccn2)C1,train,2,0,1,129744
neg,NEG-C017231,O=C(NCc1ccc(Cl)cc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,train,4,0,1,284056
neg,NEG-C017234,O=C(NCc1ccc(Cl)cc1)c1ccc(OCC2CCCO2)nc1,train,5,0,1,212497
neg,NEG-C017236,O=C(NCc1ccc(Cl)cc1Cl)c1ccc2nncn2n1,train,8,0,1,54604
neg,NEG-C017239,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,train,3,0,1,467879
neg,NEG-C017241,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1,train,5,0,1,248037
neg,NEG-C017242,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,8,0,1,466446
neg,NEG-C017243,O=C(NCc1ccc(F)cc1)N1CCn2nc(C3CC3)cc2C1,train,8,0,1,174875
neg,NEG-C017244,O=C(NCc1ccc(F)cc1)NC1CN(c2cnccn2)C1,train,5,0,1,93042
neg,NEG-C017246,O=C(NCc1ccc(F)cc1)NCC(O)c1ccc(-c2ccco2)o1,train,5,0,1,206401
neg,NEG-C017248,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,train,8,0,1,521707
neg,NEG-C017249,O=C(NCc1ccc(F)cc1)c1ccnc(OC2CCCC2)c1,train,8,0,1,213096
neg,NEG-C017251,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,train,4,0,1,488928
neg,NEG-C017252,O=C(NCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1)c1ccc(Br)cc1,train,5,0,1,491571
neg,NEG-C017253,O=C(NCc1ccc(OC(F)(F)F)cc1)C1COCC(=O)N1Cc1cccs1,train,4,0,1,206148
neg,NEG-C017255,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1,train,8,0,1,529053
neg,NEG-C017258,O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1,train,8,0,1,327976
neg,NEG-C017259,O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1,train,10,0,1,302785
neg,NEG-C017260,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,train,4,0,1,485507
neg,NEG-C017262,O=C(NCc1ccc2c(c1)CCCN2C(=O)C1CCC1)c1cc(F)ccc1Cl,train,4,0,1,333283
neg,NEG-C017265,O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,train,5,0,1,279624
neg,NEG-C017266,O=C(NCc1cccc(C(F)(F)F)c1)c1c[nH]c2ncccc12,train,5,0,1,117310
neg,NEG-C017267,O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2,train,5,0,1,117337
neg,NEG-C017268,O=C(NCc1cccc(C(F)(F)F)c1)c1csc(C(=O)NC2CCCC2)n1,train,6,0,1,209336
neg,NEG-C017269,O=C(NCc1cccc(Cl)c1)NCc1ccnc(-n2ccnc2)c1,train,5,0,1,163490
neg,NEG-C017270,O=C(NCc1cccc(NC(=O)C2CCC2)c1)NC1c2ccccc2CC1O,train,5,0,1,339414
neg,NEG-C017271,O=C(NCc1cccc(O)c1)C1CCN(c2cnccn2)CC1,train,5,0,1,180834
neg,NEG-C017272,O=C(NCc1cccc(O)c1)NC1CCN(C(=O)C2CC2)CC1,train,8,0,1,189964
neg,NEG-C017273,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1,train,5,0,1,515978
neg,NEG-C017274,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1,train,5,0,1,461280
neg,NEG-C017275,O=C(NCc1cccc2cc[nH]c12)N1CCC2(C1)OCc1ccccc12,train,3,0,1,310974
neg,NEG-C017279,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,train,4,0,1,489371
neg,NEG-C017281,O=C(NCc1ccccc1)Nc1ccc2onc(CN3CCOCC3)c2c1,train,5,0,1,287769
neg,NEG-C017283,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,train,8,0,1,461561
neg,NEG-C017284,O=C(NCc1ccccc1)c1cc(=O)[nH]c(C2CC2)n1,train,8,0,1,90447
neg,NEG-C017285,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,train,5,0,1,480384
neg,NEG-C017287,O=C(NCc1ccccc1)c1csc(Nc2ccncn2)n1,train,5,0,1,86256
neg,NEG-C017288,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,train,3,0,1,527804
neg,NEG-C017289,O=C(NCc1ccccc1-c1ccsc1)c1cccc(Cl)c1,train,4,0,1,199929
neg,NEG-C017290,O=C(NCc1ccccc1Br)c1ccc(-c2cccnc2)nc1,train,5,0,1,199559
neg,NEG-C017291,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1,train,8,0,1,522880
neg,NEG-C017292,O=C(NCc1ccccc1F)c1ccc2c(c1)Sc1ncccc1C(=O)N2C1CC1,train,8,0,1,348095
neg,NEG-C017293,O=C(NCc1ccccn1)C1CN(S(=O)(=O)c2cccs2)CC12CCCCC2,train,5,0,1,295135
neg,NEG-C017297,O=C(NCc1ccccn1)c1ccc(COc2cc(Cl)ccc2Cl)cc1,train,5,0,1,275105
neg,NEG-C017299,O=C(NCc1cccnc1)Nc1nc2c(s1)COCC2,train,5,0,1,42366
neg,NEG-C017301,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,train,4,0,1,537184
neg,NEG-C017303,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,train,5,0,1,521979
neg,NEG-C017305,O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1,train,6,0,1,345299
neg,NEG-C017306,O=C(NCc1ccco1)C1CCCN1c1ccnc2c(F)cccc12,train,1,0,1,245617
neg,NEG-C017307,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1,train,8,0,1,489558
neg,NEG-C017309,O=C(NCc1ccco1)c1cccc(NC(=O)c2cccs2)c1,train,8,0,1,159694
neg,NEG-C017310,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,train,4,0,1,548514
neg,NEG-C017312,O=C(NCc1cccs1)C1CC(=O)N(c2ccccc2)C1,train,5,0,1,126954
neg,NEG-C017314,O=C(NCc1cccs1)NCC1(O)CCc2ccccc21,train,5,0,1,134667
neg,NEG-C017316,O=C(NCc1cccs1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,train,4,0,1,332711
neg,NEG-C017317,O=C(NCc1cccs1)Nc1cnn(CC2CCCCO2)c1,train,4,0,1,106424
neg,NEG-C017318,O=C(NCc1cccs1)c1ccnc(OC2CCOC2)c1,train,8,0,1,93450
neg,NEG-C017319,O=C(NCc1ccnc(-c2ccco2)c1)c1ccc(Cl)s1,train,8,0,1,82252
neg,NEG-C017320,O=C(NCc1ccnc(-c2cccs2)c1)Nc1ccccc1Cl,train,8,0,1,158876
neg,NEG-C017321,O=C(NCc1ccnc(-n2ccnc2)c1)c1cncc2ccccc12,train,5,0,1,240490
neg,NEG-C017322,O=C(NCc1ccncc1)N1CCC(n2nc(C3CC3)[nH]c2=O)CC1,train,5,0,1,189001
neg,NEG-C017323,O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1,train,4,0,1,260500
neg,NEG-C017324,O=C(NCc1ccncc1)c1csc(Nc2ccccc2)n1,train,8,0,1,121620
neg,NEG-C017325,O=C(NCc1ccoc1)c1cnc(-c2ccc3c(c2)OCO3)s1,train,5,0,1,117590
neg,NEG-C017327,O=C(NCc1cn(-c2ccc(F)cc2)nn1)c1cccs1,train,5,0,1,56525
neg,NEG-C017328,O=C(NCc1cn(CCO)c(=O)[nH]c1=O)c1ccc2c(c1)CCCC2,train,8,0,1,221517
neg,NEG-C017329,O=C(NCc1cn(Cc2ccccc2Cl)nn1)c1cccs1,train,4,0,1,85340
neg,NEG-C017330,O=C(NCc1cnc[nH]1)c1cc(-c2ccccc2)no1,train,5,0,1,58177
neg,NEG-C017331,O=C(NCc1cncc(-c2ccco2)c1)c1cccc(Cl)c1,train,8,0,1,157305
neg,NEG-C017332,O=C(NCc1cncc(-c2ccco2)c1)c1cccc2ccccc12,train,5,0,1,303617
neg,NEG-C017334,O=C(NCc1cncc(-c2ccoc2)c1)c1ccc(Cl)s1,train,8,0,1,82212
neg,NEG-C017335,O=C(NCc1cncc(N2CCCC2=O)c1)c1cncc(F)c1,train,9,0,1,123628
neg,NEG-C017336,O=C(NCc1cnn2ccccc12)Nc1ccc2c(c1)OCO2,train,5,0,1,121492
neg,NEG-C017338,O=C(NCc1nc(-c2ccc(Cl)cc2)no1)c1ccccc1,train,8,0,1,117015
neg,NEG-C017339,O=C(NCc1nc(-c2ccco2)n[nH]1)N1CCC(c2ccccn2)CC1,train,5,0,1,219688
neg,NEG-C017340,O=C(NCc1nc(-c2ccco2)n[nH]1)[C@@H]1CCCO1,train,5,0,1,27008
neg,NEG-C017342,O=C(NCc1nc(C(F)(F)F)n[nH]1)C1CCCC1,train,7,0,1,3126
neg,NEG-C017344,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,train,5,0,1,532914
neg,NEG-C017345,O=C(NCc1nc2ccccc2[nH]1)c1cc(-c2ccncc2)n[nH]1,train,8,0,1,160304
neg,NEG-C017346,O=C(NCc1nc2ccccc2[nH]1)c1ccc2nc(C3CC3)cn2n1,train,8,0,1,205022
neg,NEG-C017347,O=C(NCc1nc2ccccc2[nH]1)c1coc2ccccc12,train,8,0,1,157960
neg,NEG-C017349,O=C(NCc1nc2ncccc2[nH]1)c1csc(C2CCCO2)n1,train,5,0,1,91250
neg,NEG-C017350,O=C(NCc1ncc(C(F)(F)F)[nH]1)C1CC1C1CCCCC1,train,6,0,1,105429
neg,NEG-C017351,O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1,train,1,0,1,541840
neg,NEG-C017353,O=C(NCc1nccnc1-c1ccsc1)c1cncc(F)c1,train,5,0,1,82675
neg,NEG-C017355,O=C(NCc1nn(C2CCCC2)c(=O)c2ccccc12)c1c(F)cccc1Cl,train,5,0,1,306201
neg,NEG-C017357,O=C(NCc1nn[nH]n1)c1ccn(-c2ccccc2)n1,train,5,0,1,22916
neg,NEG-C017358,O=C(NCc1nnc2cc(C(F)(F)F)ccn12)N1CCOCC1,train,8,0,1,41616
neg,NEG-C017359,O=C(NCc1nnc2n1CCCC2)C1NCCOc2ccccc21,train,3,0,1,184532
neg,NEG-C017360,O=C(NCc1nnc2n1CCCC2)c1cc(-c2cccs2)[nH]n1,train,16,0,2,94514
neg,NEG-C017361,O=C(NCc1nnnn1-c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1,train,5,0,1,328995
neg,NEG-C017364,O=C(NCc1nnnn1-c1ccccc1)C1CCCCN1C(=O)c1ccccc1,train,8,0,1,314186
neg,NEG-C017365,O=C(NCc1nnnn1C1CCCCC1)c1c(F)cccc1F,train,5,0,1,95528
neg,NEG-C017367,O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(Cl)cc1,train,8,0,1,201372
neg,NEG-C017368,O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CNS(=O)(=O)N1CCCC1,train,4,0,1,412351
neg,NEG-C017369,O=C(NN=Cc1c(O)ccc2ccccc12)c1ccncc1,train,8,0,1,157986
neg,NEG-C017370,O=C(NN=Cc1ccc2c3c(cccc13)CC2)c1cccnc1,train,8,0,1,240136
neg,NEG-C017372,O=C(NNC(=O)C1C2CCCCC21)Nc1ccc(Cl)cc1,train,16,0,1,98246
neg,NEG-C017373,O=C(NNC(=O)C1CCCCC1)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,67969
neg,NEG-C017375,O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCNC1,train,5,0,1,52400
neg,NEG-C017376,O=C(NNC(=O)c1ccc(Cl)cc1Cl)Nc1ccccc1,train,8,0,1,56024
neg,NEG-C017377,O=C(NNC(=O)c1ccccc1I)c1cccs1,train,8,0,1,35275
neg,NEG-C017378,O=C(NNC(=O)c1cccs1)c1ccc(Br)o1,train,5,0,1,6627
neg,NEG-C017379,O=C(NNC(=O)c1cncc(Br)c1)c1cccnc1,train,5,0,1,34907
neg,NEG-C017380,O=C(NNC(=O)c1csc2c1CCCC2)Nc1cccc(Cl)c1,train,8,0,1,125642
neg,NEG-C017381,O=C(NNC(=O)c1csc2ccccc12)Nc1cccc(Cl)c1,train,8,0,1,117062
neg,NEG-C017382,O=C(NNC(=S)Nc1ccc(Cl)cc1)c1sc2ccccc2c1Cl,train,5,0,1,116249
neg,NEG-C017383,O=C(NNC(=S)Nc1ccc(F)cc1)Nc1ccccc1,train,8,0,1,59452
neg,NEG-C017384,O=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1,train,8,0,1,94629
neg,NEG-C017385,O=C(NNC1CC(=O)N(c2ccc(F)c(Cl)c2)C1=O)c1ccncc1,train,5,0,1,116942
neg,NEG-C017387,O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2ccccn2)c1,train,5,0,1,198889
neg,NEG-C017389,O=C(NNc1cccc(Cl)n1)c1cn2cc(C(F)(F)F)cc(Cl)c2n1,train,8,0,1,80159
neg,NEG-C017390,O=C(NNc1cccc(Cl)n1)c1cncc(Br)c1,train,8,0,1,19747
neg,NEG-C017391,O=C(NNc1ccccc1)c1ccncc1,train,5,0,1,22626
neg,NEG-C017392,O=C(NNc1ccccc1Br)C(O)(c1ccccc1)c1ccccc1,train,8,0,1,275991
neg,NEG-C017394,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1,train,5,0,1,460704
neg,NEG-C017396,O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1,train,5,0,1,171621
neg,NEG-C017397,O=C(NO)c1ccc(CN2CCCc3cc(Cl)ccc32)cc1,train,7,0,1,166108
neg,NEG-C017399,O=C(NO)c1ccc(O)c(O)c1,train,5,0,1,433626
neg,NEG-C017400,O=C(NO)c1cccc(C(=O)NCCc2ccccc2)c1,train,8,0,1,127123
neg,NEG-C017401,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1,train,8,0,1,482040
neg,NEG-C017403,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1,train,5,0,1,509607
neg,NEG-C017404,O=C(NO)c1cnc(NC2(c3ccccc3)CCC(F)(F)CC2)nc1,train,8,0,1,170628
neg,NEG-C017405,O=C(NOCC(O)CO)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1F,train,5,0,1,118231
neg,NEG-C017407,O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F,train,8,0,1,279550
neg,NEG-C017409,O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,train,8,0,1,120389
neg,NEG-C017411,O=C(NOCc1ccccc1)c1cnc(C2CC2)[nH]c1=O,train,8,0,1,90701
neg,NEG-C017413,O=C(NOCc1cccnc1)C1CCS(=O)(=O)c2ccccc21,train,5,0,1,127641
neg,NEG-C017414,O=C(NOCc1cccnc1)[C@]12CCC[C@H]1OCC2,train,4,0,1,71541
neg,NEG-C017415,O=C(NOCc1cccnc1)c1cc(=O)[nH]c(C2CC2)n1,train,8,0,1,62006
neg,NEG-C017416,O=C(NS(=O)(=O)C1CCC1)c1cnc(C2CC2)s1,train,8,0,1,15889
neg,NEG-C017418,O=C(NS(=O)(=O)C1CCCCC1)c1coc(Br)c1,train,5,0,1,15440
neg,NEG-C017421,O=C(NS(=O)(=O)CC1CCCCC1)C1CCCC1C(F)F,train,8,0,1,78567
neg,NEG-C017422,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1,train,6,0,1,450765
neg,NEG-C017425,O=C(NS(=O)(=O)Cc1cccc2cccnc12)C1CC1,train,5,0,1,61650
neg,NEG-C017426,O=C(NS(=O)(=O)Cc1ccccn1)[C@H]1C[C@@H]1C1CCNCC1,train,5,0,1,108650
neg,NEG-C017427,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1,train,8,0,1,510556
neg,NEG-C017428,O=C(NS(=O)(=O)Cc1ccon1)C1CC2CCC1C2,train,8,0,1,29532
neg,NEG-C017429,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F,train,5,0,1,494303
neg,NEG-C017430,O=C(NS(=O)(=O)N1CCCC1)c1ccc(F)c(Cl)c1,train,8,0,1,504219
neg,NEG-C017431,O=C(NS(=O)(=O)c1c(Cl)ccc(F)c1F)C1CCCCO1,train,8,0,1,449220
neg,NEG-C017434,O=C(NS(=O)(=O)c1ccc2c(c1)CCCC2)C(F)(F)C1CCOCC1,train,6,0,1,525354
neg,NEG-C017436,O=C(NS(=O)(=O)c1cccc2ncccc12)C1CC1,train,8,0,1,38597
neg,NEG-C017437,O=C(NS(=O)(=O)c1ccccc1)C1CC2C=CC1C2,train,7,0,1,64894
neg,NEG-C017438,O=C(NS(=O)(=O)c1ccccc1)[C@@H]1C[C@H]2CC[C@@H]1O2,train,6,0,1,44644
neg,NEG-C017439,O=C(NS(=O)(=O)c1cccs1)C1CC1(F)F,train,8,0,1,437858
neg,NEG-C017442,O=C(NS(=O)(=O)c1sccc1Cl)C1CCC2CCCCC2C1,train,8,0,1,105333
neg,NEG-C017443,O=C(N[C@@H](C(=O)O)c1ccccc1)c1ccccc1,train,5,0,1,86445
neg,NEG-C017444,O=C(N[C@@H](C1CC1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(F)cc4)cnc23)cs1,train,5,0,1,328244
neg,NEG-C017446,O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O,train,8,0,1,397511
neg,NEG-C017447,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1,train,8,0,1,204133
neg,NEG-C017449,O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)O)OCc1ccccc1,train,5,0,1,541625
neg,NEG-C017450,O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1)c1ccccc1,train,8,0,1,377127
neg,NEG-C017452,O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1,train,5,0,1,378272
neg,NEG-C017455,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(-c2ccccn2)nc2ccccc12,train,5,0,1,362011
neg,NEG-C017456,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1,train,5,0,1,204097
neg,NEG-C017457,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1,train,8,0,1,125121
neg,NEG-C017458,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1,train,5,0,1,456541
neg,NEG-C017459,O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2cc(Cl)ccc2[nH]1,train,5,0,1,353192
neg,NEG-C017462,O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)O)c1ccccc1,train,8,0,1,125221
neg,NEG-C017463,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12,train,5,0,1,516818
neg,NEG-C017464,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1[nH]ncc1C1CCC1,train,4,0,1,191072
neg,NEG-C017466,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cccc(-c2ccn[nH]2)c1,train,5,0,1,257110
neg,NEG-C017467,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1ccnc2c1CCC2,train,8,0,1,225166
neg,NEG-C017468,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cnc2c(c1)CCCO2,train,5,0,1,225678
neg,NEG-C017469,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1ccc2ccccc2c1,train,5,0,1,284793
neg,NEG-C017470,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1,train,8,0,1,479375
neg,NEG-C017472,O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12,train,5,0,1,99954
neg,NEG-C017475,O=C(N[C@H](C(=O)O)C1CCCCC1)c1cnccn1,train,8,0,1,47057
neg,NEG-C017477,O=C(N[C@H](CO)C(=O)O)c1ccccc1O,train,5,0,1,2258
neg,NEG-C017478,O=C(N[C@H](CO)Cc1ccccc1)C(c1ccccc1)n1cnnn1,train,5,0,1,215015
neg,NEG-C017482,O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccn1)C1COc2ccccc2O1,train,5,0,1,350030
neg,NEG-C017483,O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nccs1)C1COc2ccccc2O1,train,8,0,1,307357
neg,NEG-C017484,O=C(N[C@H]1CC=CC[C@H]1C(=O)O)[C@@H]1CC[C@H]2C[C@@H]1CO2,train,8,0,1,109463
neg,NEG-C017485,O=C(N[C@H]1CCCC[C@H]1C(=O)O)c1c[nH]n2c(=O)cc(-c3ccccc3)nc12,train,5,0,1,283429
neg,NEG-C017488,O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O,train,5,0,1,96310
neg,NEG-C017490,O=C(N[C@H]1COC[C@H]1NC(=O)C1CCC=CCC1)C1CCC=CCC1,train,5,0,1,300887
neg,NEG-C017492,O=C(N[C@H]1C[C@@H]2C[C@H]1N(C(=O)NCc1cccc(F)c1)C2)c1cccs1,train,5,0,1,251901
neg,NEG-C017494,O=C(Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1)c1cccc(F)c1,train,6,0,1,352141
neg,NEG-C017495,O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,train,16,0,1,158512
neg,NEG-C017496,O=C(Nc1c(F)cccc1F)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1,train,8,0,1,244720
neg,NEG-C017497,O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1ccco1,train,7,0,1,117075
neg,NEG-C017498,O=C(Nc1cc(-c2cccc(CN3CCOCC3)c2)ccc1N1CCOCC1)c1c[nH]c(=O)cc1C(F)(F)F,train,8,0,1,398555
neg,NEG-C017499,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1,train,3,0,1,462412
neg,NEG-C017500,O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1,train,8,0,1,328402
neg,NEG-C017501,O=C(Nc1cc(-c2ccccn2)no1)c1ccc2c(c1)OCO2,train,8,0,1,116653
neg,NEG-C017503,O=C(Nc1cc(-c2cccs2)no1)c1cc(F)cc(F)c1,train,8,0,1,80224
neg,NEG-C017505,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1,train,4,0,1,465834
neg,NEG-C017507,O=C(Nc1cc(=O)oc2ccccc12)c1ccc(Cl)cc1Cl,train,8,0,1,155495
neg,NEG-C017508,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(Br)cc(Br)cc1-c1nn[nH]n1,train,4,0,1,155421
neg,NEG-C017509,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Br)cc1-c1nn[nH]n1,train,8,0,1,155466
neg,NEG-C017510,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O,train,6,0,1,115423
neg,NEG-C017511,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O,train,8,0,1,515495
neg,NEG-C017512,O=C(Nc1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc(Br)ccc1O,train,5,0,1,115405
neg,NEG-C017513,O=C(Nc1cc(C(F)(F)F)ccc1O)Nc1cc(C(F)(F)F)ccc1O,train,8,0,1,81163
neg,NEG-C017515,O=C(Nc1cc(C(F)(F)F)no1)C1[C@H]2COC[C@@H]12,train,8,0,1,8992
neg,NEG-C017516,O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1,train,8,0,1,465797
neg,NEG-C017517,O=C(Nc1cc(C2CC2)nn1-c1ccccc1)NC(Cn1ccccc1=O)c1ccccc1,train,8,0,1,384665
neg,NEG-C017519,O=C(Nc1cc(C2CCCC2)[nH]n1)c1cc(O)ccc1Cl,train,5,0,1,92030
neg,NEG-C017523,O=C(Nc1cc(Cl)cc(Cl)c1)[C@H]1CCCC[C@H]1C(=O)O,train,5,0,1,454055
neg,NEG-C017524,O=C(Nc1cc(Cl)cc(Cl)c1)c1cc(=O)c2ccccc2o1,train,5,0,1,155490
neg,NEG-C017525,O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCCO2,train,5,0,1,82108
neg,NEG-C017526,O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl,train,8,0,1,53982
neg,NEG-C017528,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1,train,5,0,1,453017
neg,NEG-C017531,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,train,16,0,1,507969
neg,NEG-C017533,O=C(Nc1cc(F)cc(F)c1)C1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1,train,8,0,1,330138
neg,NEG-C017535,O=C(Nc1cc(F)cc(N2CCOCC2)c1)N1CCC(C2CCCN2)CC1,train,5,0,1,299912
neg,NEG-C017536,O=C(Nc1cc(F)ccc1F)C(c1ccccc1)n1cccc1,train,8,0,1,199941
neg,NEG-C017537,O=C(Nc1cc(F)ccc1F)c1ccc(-n2cccn2)nc1,train,5,0,1,81093
neg,NEG-C017538,O=C(Nc1cc(O)cc(C(=O)O)c1)Nc1ccc2ccccc2c1,train,5,0,1,200398
neg,NEG-C017539,O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1,train,8,0,1,383406
neg,NEG-C017540,O=C(Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1ccccc1Br,train,5,0,1,242365
neg,NEG-C017541,O=C(Nc1cc2cc[nH]c2cn1)c1ccccc1,train,4,0,1,56585
neg,NEG-C017542,O=C(Nc1cc2n(n1)CCC2)c1cccc(NC(=O)C2CCCCC2)c1,train,6,0,1,293043
neg,NEG-C017543,O=C(Nc1ccc(-c2ccccc2C(F)(F)F)s1)C(F)(F)F,train,8,0,1,54073
neg,NEG-C017544,O=C(Nc1ccc(-c2ccn[nH]2)cc1)c1ccc(Br)cc1,train,8,0,1,116802
neg,NEG-C017545,O=C(Nc1ccc(-c2ccn[nH]2)cc1)c1nccc(C(F)(F)F)n1,train,5,0,1,81124
neg,NEG-C017546,O=C(Nc1ccc(-c2cnc[nH]2)cc1)C1CCN(c2cnccn2)CC1,train,5,0,1,254374
neg,NEG-C017547,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1,train,4,0,1,532360
neg,NEG-C017550,O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)C1CCCCC1,train,4,0,1,249149
neg,NEG-C017552,O=C(Nc1ccc(-c2noc(=O)[nH]2)cc1)C1CC=CCC1,train,8,0,1,90693
neg,NEG-C017554,O=C(Nc1ccc(-n2cnnn2)cc1)N1CCCC(OCC(F)(F)F)C1,train,8,0,1,95597
neg,NEG-C017555,O=C(Nc1ccc(-n2cnnn2)cc1)c1cc(=O)c2ccc(Br)cc2o1,train,5,0,1,155609
neg,NEG-C017556,O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(F)cc1F,train,8,0,1,80655
neg,NEG-C017559,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1,train,8,0,1,529820
neg,NEG-C017560,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1,train,8,0,1,473572
neg,NEG-C017561,O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1,train,8,0,1,522898
neg,NEG-C017562,O=C(Nc1ccc(Br)cc1)c1cc2c(s1)CCCC2,train,8,0,1,86707
neg,NEG-C017564,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)C(=O)N1CCN(c2ccccc2)CC1,train,5,0,1,356102
neg,NEG-C017567,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)N1CCC(OCCO)CC1,train,6,0,1,326401
neg,NEG-C017568,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1cn(C2CCOC2)nn1,train,5,0,1,295588
neg,NEG-C017569,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cccs1,train,8,0,1,127289
neg,NEG-C017570,O=C(Nc1ccc(C(=O)O)cc1)NC1CC1,train,8,0,1,13211
neg,NEG-C017571,O=C(Nc1ccc(C(=O)OCC2CCCN3CCCCC23)cc1)c1ccccc1,train,5,0,1,368767
neg,NEG-C017572,O=C(Nc1ccc(C(=O)c2ccc(Br)cc2)cc1)c1ccc(-n2cccn2)nc1,train,5,0,1,327989
neg,NEG-C017574,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,train,6,0,1,550258
neg,NEG-C017576,O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1,train,8,0,1,504245
neg,NEG-C017577,O=C(Nc1ccc(C(F)(F)F)nc1)NC1(CO)CCCC1,train,8,0,1,45075
neg,NEG-C017579,O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1,train,8,0,1,155719
neg,NEG-C017580,O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1Cl,train,7,0,1,115835
neg,NEG-C017581,O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(Cl)c1,train,4,0,1,383755
neg,NEG-C017582,O=C(Nc1ccc(C2CCC2)cn1)N1CCC(O)(C(F)(F)F)CC1,train,5,0,1,141619
neg,NEG-C017584,O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1ccc(F)cc1Cl,train,8,0,1,244771
neg,NEG-C017585,O=C(Nc1ccc(CN2CCCC2=O)cc1)C1CC(=O)N(c2ccccc2F)C1,train,8,0,1,333655
neg,NEG-C017588,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1O,train,4,0,1,241509
neg,NEG-C017589,O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccco1,train,8,0,1,198298
neg,NEG-C017590,O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)C(F)(F)F,train,8,0,1,80113
neg,NEG-C017591,O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(OCc2ccccc2)cc1,train,5,0,1,303336
neg,NEG-C017593,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCCCC1,train,5,0,1,65174
neg,NEG-C017594,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(O)cc1F,train,8,0,1,80530
neg,NEG-C017595,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,train,5,0,1,490226
neg,NEG-C017597,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CN(C2CCOCC2)C1,train,5,0,1,101853
neg,NEG-C017598,O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2nnsc2c1,train,8,0,1,54203
neg,NEG-C017599,O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc2nncn2n1,train,4,0,1,34414
neg,NEG-C017600,O=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1cccc2ccccc12,train,8,0,1,276156
neg,NEG-C017603,O=C(Nc1ccc(Cl)cc1)C1CN(C(=O)c2cccc(-c3ccco3)c2)CC(F)(F)C1,train,5,0,1,348322
neg,NEG-C017605,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,train,5,0,1,467346
neg,NEG-C017607,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,train,8,0,1,467351
neg,NEG-C017608,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,train,10,0,1,54668
neg,NEG-C017609,O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCCC2=O)cc1,train,8,0,1,163362
neg,NEG-C017610,O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,train,8,0,1,239821
neg,NEG-C017611,O=C(Nc1ccc(Cl)cc1)Nc1cccc(OCC2CCCO2)c1,train,8,0,1,212473
neg,NEG-C017612,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,train,5,0,1,527491
neg,NEG-C017613,O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1O,train,8,0,1,54459
neg,NEG-C017614,O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1O,train,8,0,1,156572
neg,NEG-C017615,O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O,train,4,0,1,157550
neg,NEG-C017616,O=C(Nc1ccc(Cl)cc1)c1ccc(N2C(=O)CCC2=O)cc1,train,5,0,1,157399
neg,NEG-C017617,O=C(Nc1ccc(Cl)cc1)c1ccccc1NC(=O)C1CCCC1,train,8,0,1,248204
neg,NEG-C017618,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F,train,8,0,1,453410
neg,NEG-C017620,O=C(Nc1ccc(Cl)cc1C(=O)NCc1ccco1)c1ccco1,train,8,0,1,157414
neg,NEG-C017621,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,train,8,0,1,521460
neg,NEG-C017622,O=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1ccc2c(c1)OCO2,train,8,0,1,303351
neg,NEG-C017623,O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1O,train,8,0,1,328019
neg,NEG-C017625,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cnnn1,train,8,0,1,512409
neg,NEG-C017627,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1,train,4,0,1,450827
neg,NEG-C017628,O=C(Nc1ccc(Cn2ccnc2)cc1)c1cccc(Cn2ccnc2)c1,train,8,0,1,307436
neg,NEG-C017631,O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cc(C2CC2)ncn1,train,7,0,1,82539
neg,NEG-C017633,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,train,8,0,1,455909
neg,NEG-C017635,O=C(Nc1ccc(F)c(NC(=O)C2CCCCC2)c1)C1CCN(c2ccc3nnnn3n2)CC1,train,8,0,1,356796
neg,NEG-C017637,O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)N2CCc3ccccc32)C1,train,5,0,1,284536
neg,NEG-C017638,O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1,train,3,0,1,508688
neg,NEG-C017639,O=C(Nc1ccc(F)cc1)c1cnc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1,train,5,0,1,239058
neg,NEG-C017641,O=C(Nc1ccc(F)cc1F)N1CCC(n2cnc3cc(Cl)ccc3c2=O)CC1,train,6,0,1,276092
neg,NEG-C017644,O=C(Nc1ccc(F)nc1)N1CC2CCCC(C2)C1,train,8,0,1,71193
neg,NEG-C017645,O=C(Nc1ccc(I)cc1)C1CCCC1,train,8,0,1,26654
neg,NEG-C017646,O=C(Nc1ccc(I)cc1)N1CCC(n2c(=O)[nH]c3c(Br)cccc32)CC1,train,5,0,1,244610
neg,NEG-C017647,O=C(Nc1ccc(I)cc1)c1ccc([N+](=O)[O-])o1,train,8,0,1,19706
neg,NEG-C017649,O=C(Nc1ccc(I)cc1F)NC1CC1,train,5,0,1,170
neg,NEG-C017650,O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(Cl)c1,train,8,0,1,158565
neg,NEG-C017651,O=C(Nc1ccc(N2CCCCC2)nc1)N1CCOCC(F)(F)C1,train,5,0,1,147877
neg,NEG-C017652,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccc(-c2ccccc2)cc1,train,5,0,1,351002
neg,NEG-C017654,O=C(Nc1ccc(N2CCN(C3CCCC3)C2=O)nc1)c1cc(F)cc(F)c1,train,5,0,1,281660
neg,NEG-C017657,O=C(Nc1ccc(NC(=O)c2cccnc2)cc1)c1ccccc1,train,8,0,1,240264
neg,NEG-C017658,O=C(Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1cccnc1,train,8,0,1,156507
neg,NEG-C017661,O=C(Nc1ccc(Nc2ncccn2)cc1)c1cn[nH]c1-c1ccco1,train,8,0,1,200986
neg,NEG-C017662,O=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(NC(=O)c2ccco2)c1,train,8,0,1,239517
neg,NEG-C017663,O=C(Nc1ccc(O)cc1)c1ccccc1O,train,16,0,1,37525
neg,NEG-C017664,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1,train,22,0,1,537469
neg,NEG-C017667,O=C(Nc1ccc(OC(F)F)cc1)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1,train,5,0,1,279475
neg,NEG-C017672,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,train,8,0,1,238539
neg,NEG-C017673,O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)N1CCN2CCOCC2C1,train,8,0,1,255444
neg,NEG-C017676,O=C(Nc1ccc(Oc2cnccn2)cc1)C1CCCC1,train,5,0,1,130784
neg,NEG-C017677,O=C(Nc1ccc(S(=O)(=O)F)cc1)c1ccncc1,train,4,0,1,35239
neg,NEG-C017678,O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)C(c1ccccc1)c1ccccc1,train,8,0,1,398024
neg,NEG-C017680,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(c1ccccc1)c1ccccc1,train,8,0,1,348619
neg,NEG-C017682,O=C(Nc1ccc(SC(F)F)cc1)c1cc2n(n1)CCCC2O,train,5,0,1,89641
neg,NEG-C017683,O=C(Nc1ccc(SCCCC(=O)N2CCC(Cc3ccccc3)CC2)nn1)C1CC1,train,8,0,1,370289
neg,NEG-C017684,O=C(Nc1ccc(SCCCC(=O)N2CCN(c3ccccc3F)CC2)nn1)C1CC1,train,4,0,1,340668
neg,NEG-C017688,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(Br)o1,train,5,0,1,34489
neg,NEG-C017689,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccncc1Cl,train,5,0,1,54779
neg,NEG-C017690,O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCC(Cc2ccc(F)cc2)CC1,train,8,0,1,308228
neg,NEG-C017691,O=C(Nc1ccc2[nH]nc(-c3ccc4[nH]ccc4c3)c2c1)c1c(Cl)cccc1Cl,train,3,0,1,327940
neg,NEG-C017692,O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1,train,5,0,1,412433
neg,NEG-C017693,O=C(Nc1ccc2[nH]nc(NC(=O)C3CCn4ccnc4C3)c2c1)C1CCn2ccnc2C1,train,3,0,1,354106
neg,NEG-C017694,O=C(Nc1ccc2[nH]ncc2c1)C1CCn2c(cnc2C2CCCCC2)C1,train,7,0,1,320397
neg,NEG-C017698,O=C(Nc1ccc2c(c1)C(=O)NCC2)NC1CC2CC1C1CCCC21,train,5,0,1,294713
neg,NEG-C017699,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1,train,5,0,1,461166
neg,NEG-C017701,O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)C1CCCC1,train,5,0,1,259209
neg,NEG-C017702,O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1ccc2ccccc2c1,train,5,0,1,363728
neg,NEG-C017703,O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1cccs1,train,5,0,1,209987
neg,NEG-C017704,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)C1CC1,train,4,0,1,210256
neg,NEG-C017705,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,train,6,0,1,488954
neg,NEG-C017709,O=C(Nc1ccc2c(c1)N(C(=O)C1CCCO1)CC2)C1CC1,train,4,0,1,179818
neg,NEG-C017710,O=C(Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2)c1ccc2c(c1)OCO2,train,5,0,1,329415
neg,NEG-C017711,O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1ccc(F)cc1,train,6,0,1,274626
neg,NEG-C017712,O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2)C1CC1,train,1,0,1,210005
neg,NEG-C017713,O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1,train,7,0,1,460511
neg,NEG-C017714,O=C(Nc1ccc2c(c1)OCCCO2)Nc1cn[nH]c1-c1nccs1,train,5,0,1,124825
neg,NEG-C017715,O=C(Nc1ccc2c(c1)OCCO2)C1COCC(=O)N1Cc1cccs1,train,6,0,1,211076
neg,NEG-C017716,O=C(Nc1ccc2c(c1)OCCO2)Nc1cccc2ccccc12,train,8,0,1,241671
neg,NEG-C017717,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,train,5,0,1,546787
neg,NEG-C017718,O=C(Nc1ccc2c(c1)OCO2)N1CC(c2nc(C3CC3)no2)C1,train,5,0,1,128497
neg,NEG-C017719,O=C(Nc1ccc2c(c1)OCO2)N1CC(n2cc(C3CC3)nn2)C1,train,8,0,1,131951
neg,NEG-C017720,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,train,5,0,1,469342
neg,NEG-C017721,O=C(Nc1ccc2c(c1)OCO2)N1CCOC(c2ccccc2)C1,train,8,0,1,210927
neg,NEG-C017722,O=C(Nc1ccc2c(c1)OCO2)Nc1ccc2nc3n(c(=O)c2c1)CCCC3,train,8,0,1,278385
neg,NEG-C017723,O=C(Nc1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1,train,8,0,1,80478
neg,NEG-C017725,O=C(Nc1ccc2c(n1)CCC2)N1CC(O)CC1c1ccc(F)c(F)c1,train,5,0,1,248523
neg,NEG-C017726,O=C(Nc1ccc2ccccc2c1)c1ccc(-n2cccn2)nc1,train,8,0,1,239551
neg,NEG-C017727,O=C(Nc1ccc2n[nH]nc2c1)C1CC(=O)N(C2CCCC2)C1,train,4,0,1,139905
neg,NEG-C017732,O=C(Nc1ccc2ncn(C3CC3)c(=O)c2c1)c1cccnc1,train,8,0,1,159930
neg,NEG-C017733,O=C(Nc1ccc2ncsc2c1)C1COc2ccccc2O1,train,8,0,1,117546
neg,NEG-C017734,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1,train,3,0,1,516324
neg,NEG-C017735,O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccs1,train,8,0,1,157046
neg,NEG-C017737,O=C(Nc1ccc2oc(=O)[nH]c2c1)c1ccccc1,train,5,0,1,55620
neg,NEG-C017738,O=C(Nc1ccc2oc(=O)ccc2c1)c1cccc(Br)c1,train,8,0,1,115711
neg,NEG-C017739,O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1cccc(C(F)(F)F)c1,train,4,0,1,330185
neg,NEG-C017740,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F,train,8,0,1,491457
neg,NEG-C017742,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ccc(N2CCCC2)nc1,train,7,0,1,250014
neg,NEG-C017743,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1n[nH]c2c1CCC2,train,8,0,1,124647
neg,NEG-C017745,O=C(Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3Cl)no2)c1)Nc1ccc(NC(=O)C2CC2)c(C(F)(F)F)c1,train,5,0,1,410073
neg,NEG-C017746,O=C(Nc1cccc(-c2nc(-c3cccnc3)no2)c1)c1ccc(F)cc1,train,8,0,1,273757
neg,NEG-C017747,O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccco1,train,5,0,1,156176
neg,NEG-C017748,O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cc2ccccc2o1,train,8,0,1,116682
neg,NEG-C017749,O=C(Nc1cccc(-c2noc(C3CCCO3)n2)c1)C1CC1,train,5,0,1,130920
neg,NEG-C017750,O=C(Nc1cccc(Br)c1)N1CCN(Cc2nc3cccnc3n2-c2ccccc2)CC1,train,5,0,1,364246
neg,NEG-C017752,O=C(Nc1cccc(Br)c1)c1ccc2c(c1)OCO2,train,5,0,1,55118
neg,NEG-C017754,O=C(Nc1cccc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)c1)C1Cc2ccccc2O1,train,8,0,1,398073
neg,NEG-C017755,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)NC1CCCCC1,train,5,0,1,270120
neg,NEG-C017757,O=C(Nc1cccc(C(=O)N2CCC[C@@H](CN3CCOCC3)C2)c1)c1ccc2nc[nH]c2c1,train,6,0,1,379620
neg,NEG-C017758,O=C(Nc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1)C1=CSCCO1,train,7,0,1,313868
neg,NEG-C017759,O=C(Nc1cccc(C(=O)NC2CCCCC2)c1)c1cccnc1,train,4,0,1,255887
neg,NEG-C017760,O=C(Nc1cccc(C(=O)O)c1)NC1CC1,train,5,0,1,13264
neg,NEG-C017761,O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccsc1,train,5,0,1,305062
neg,NEG-C017762,O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccn2ncnc12,train,8,0,1,55386
neg,NEG-C017763,O=C(Nc1cccc(C(F)(F)F)c1)OCCc1ccccn1,train,6,0,1,85624
neg,NEG-C017764,O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12,train,8,0,1,347597
neg,NEG-C017765,O=C(Nc1cccc(CCc2ccccn2)c1)NC1CCCCC1,train,1,0,1,294627
neg,NEG-C017766,O=C(Nc1cccc(Cc2nn[nH]n2)c1)C1CCCC(F)(F)C1,train,7,0,1,95509
neg,NEG-C017769,O=C(Nc1cccc(Cl)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,train,8,0,1,522145
neg,NEG-C017771,O=C(Nc1cccc(Cl)c1)NC1CCNCC1,train,3,0,1,28866
neg,NEG-C017772,O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1,train,8,0,1,201581
neg,NEG-C017773,O=C(Nc1cccc(Cl)c1)c1ccnn1C1CCOCC1,train,8,0,1,92012
neg,NEG-C017775,O=C(Nc1cccc(Cl)c1Cl)c1ccc(OC2CCSC2)nc1,train,3,0,1,119782
neg,NEG-C017776,O=C(Nc1cccc(Cn2cccn2)c1)N1C2CCC1COC2,train,7,0,1,180844
neg,NEG-C017777,O=C(Nc1cccc(Cn2cccnc2=O)c1)C1CCCC(F)(F)C1,train,8,0,1,212782
neg,NEG-C017779,O=C(Nc1cccc(Cn2cncn2)c1)N1CCCC(N2CCCC2)C1,train,8,0,1,269406
neg,NEG-C017781,O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1ccc2cncn2c1,train,8,0,1,303805
neg,NEG-C017782,O=C(Nc1cccc(F)c1)C1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)CC1,train,8,0,1,310706
neg,NEG-C017783,O=C(Nc1cccc(F)c1)N1CCC(C(O)C(F)(F)F)CC1,train,8,0,1,65934
neg,NEG-C017784,O=C(Nc1cccc(F)c1)NC1CCCN(c2ccccc2)C1=O,train,5,0,1,209492
neg,NEG-C017787,O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccc(Br)o1,train,5,0,1,122352
neg,NEG-C017789,O=C(Nc1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1)c1ccccc1,train,8,0,1,331657
neg,NEG-C017790,O=C(Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)n1)c1ccc2c(c1)OCO2,train,1,0,1,303010
neg,NEG-C017791,O=C(Nc1cccc(NC(=O)c2ccccc2)n1)c1ccccc1,train,5,0,1,240242
neg,NEG-C017792,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,train,8,0,1,455935
neg,NEG-C017794,O=C(Nc1cccc(Nc2ncc(Br)c(NCCc3cnc[nH]3)n2)c1)N1CCCC1,train,5,0,1,288664
neg,NEG-C017795,O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1,train,8,0,1,305095
neg,NEG-C017796,O=C(Nc1cccc(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1)c1ccco1,train,8,0,1,349631
neg,NEG-C017797,O=C(Nc1cccc(OC(F)(F)F)c1)N1CCCC(c2nnc3ccccn23)C1,train,8,0,1,245280
neg,NEG-C017799,O=C(Nc1cccc(OCCOc2ccccc2)c1)c1cccnc1,train,8,0,1,277897
neg,NEG-C017801,O=C(Nc1cccc(OCc2cscn2)c1)C1CCCC1,train,5,0,1,134522
neg,NEG-C017803,O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1,train,32,0,1,391036
neg,NEG-C017804,O=C(Nc1cccc2ccccc12)NC1CCNC1,train,2,0,1,458224
neg,NEG-C017805,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,train,8,0,1,527195
neg,NEG-C017806,O=C(Nc1cccc2ncccc12)c1ccc2nc(C3CC3)cn2n1,train,2,0,1,240527
neg,NEG-C017807,O=C(Nc1cccc2ncccc12)c1ccccc1Br,train,4,0,1,116141
neg,NEG-C017811,O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2cccc(F)c2F)CC1,train,8,0,1,209225
neg,NEG-C017812,O=C(Nc1ccccc1)N1CCC(N2C(=O)COCC2=O)CC1,train,5,0,1,139162
neg,NEG-C017813,O=C(Nc1ccccc1)N1CCN(C(=O)Nc2ccccc2)CC1,train,5,0,1,218622
neg,NEG-C017814,O=C(Nc1ccccc1)N1CCOC(c2ccc(F)cc2)C1,train,5,0,1,166716
neg,NEG-C017815,O=C(Nc1ccccc1)NC1CCCC(OC(=O)Nc2ccccc2)C1,train,4,0,1,289758
neg,NEG-C017816,O=C(Nc1ccccc1)NS(=O)(=O)c1cnccc1Sc1ccccc1Cl,train,5,0,1,199854
neg,NEG-C017817,O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1,train,8,0,1,384123
neg,NEG-C017818,O=C(Nc1ccccc1)Nc1ccc(NC(=O)N2CCCC(C(=O)NCC3CC3)C2)cc1,train,8,0,1,369671
neg,NEG-C017821,O=C(Nc1ccccc1)Nc1ccnc(Cl)c1,train,8,0,1,21607
neg,NEG-C017822,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,train,8,0,1,519448
neg,NEG-C017824,O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,train,5,0,1,54713
neg,NEG-C017825,O=C(Nc1ccccc1)c1ccc(=O)n(CCN2CCOCC2)c1,train,6,0,1,221161
neg,NEG-C017827,O=C(Nc1ccccc1)c1ccc(NC(=O)c2cc(F)ccc2F)cc1,train,5,0,1,273995
neg,NEG-C017829,O=C(Nc1ccccc1)c1ccc(NC(=O)c2cccs2)cc1,train,5,0,1,200259
neg,NEG-C017833,O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(=O)O,train,5,0,1,485581
neg,NEG-C017834,O=C(Nc1ccccc1)c1ccccc1O,train,16,0,1,37392
neg,NEG-C017836,O=C(Nc1ccccc1)c1nc(-c2ccncn2)no1,train,4,0,1,453095
neg,NEG-C017837,O=C(Nc1ccccc1-c1cn2c(CN3CC[C@@H](O)C3)csc2n1)c1ccc2ccccc2c1,train,5,0,1,391174
neg,NEG-C017838,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,train,8,0,1,538817
neg,NEG-C017839,O=C(Nc1ccccc1-c1nn[nH]n1)C1CCC(C2CC2)CC1,train,8,0,1,184182
neg,NEG-C017840,O=C(Nc1ccccc1Br)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1,train,8,0,1,348301
neg,NEG-C017841,O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1,train,5,0,1,163096
neg,NEG-C017842,O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccncc1,train,5,0,1,255860
neg,NEG-C017843,O=C(Nc1ccccc1C(=O)NC1CCCCNC1=O)c1cc2ccccc2s1,train,5,0,1,332784
neg,NEG-C017844,O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1cc2ccccc2o1,train,8,0,1,354951
neg,NEG-C017846,O=C(Nc1ccccc1C(=O)Nc1ccc(CCO)cc1)c1ccc([N+](=O)[O-])cc1,train,8,0,1,330645
neg,NEG-C017849,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,train,8,0,1,284116
neg,NEG-C017850,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)c2ccccc2)ccc1Cl,train,5,0,1,273990
neg,NEG-C017851,O=C(Nc1ccccc1C(=O)O)c1ccco1,train,8,0,1,506589
neg,NEG-C017852,O=C(Nc1ccccc1C(F)(F)F)C1CN(C(=O)c2cccs2)C1,train,8,0,1,118987
neg,NEG-C017853,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,train,8,0,1,509303
neg,NEG-C017854,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1,train,5,0,1,509286
neg,NEG-C017855,O=C(Nc1ccccc1C(F)(F)F)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2,train,8,0,1,209395
neg,NEG-C017856,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1,train,5,0,1,512910
neg,NEG-C017859,O=C(Nc1ccccc1Cl)c1ccc(Nc2nc(Cl)ncc2F)cc1,train,11,0,1,155893
neg,NEG-C017861,O=C(Nc1ccccc1N1CCCC1=O)NC1CCCN(c2ncccn2)C1,train,5,0,1,293581
neg,NEG-C017864,O=C(Nc1ccccc1NC(=O)c1cccs1)c1cccs1,train,8,0,1,117501
neg,NEG-C017869,O=C(Nc1ccccn1)NC1CC(=O)N(c2ccc(F)cc2)C1,train,5,0,1,123662
neg,NEG-C017875,O=C(Nc1cccnc1)NC1CC(=O)N(c2ccc(Cl)cc2)C1,train,5,0,1,122779
neg,NEG-C017876,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl,train,5,0,1,450911
neg,NEG-C017877,O=C(Nc1cccnc1)Nc1cccc(CS(=O)(=O)C2CCCCC2)c1,train,5,0,1,262308
neg,NEG-C017878,O=C(Nc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1,train,5,0,1,361802
neg,NEG-C017880,O=C(Nc1cccnc1)c1ccc(NC(=O)C2CC23CCNCC3)cc1,train,5,0,1,287576
neg,NEG-C017881,O=C(Nc1cccnc1)c1ccc(OCc2ccccc2)cc1,train,8,0,1,241501
neg,NEG-C017882,O=C(Nc1cccnc1)c1cccc(I)c1,train,8,0,1,35254
neg,NEG-C017885,O=C(Nc1cccnc1)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F,train,5,0,1,159325
neg,NEG-C017886,O=C(Nc1cccnc1N1CCOCC1)NC1CC1,train,5,0,1,49196
neg,NEG-C017888,O=C(Nc1cccs1)N1CCC(c2nnc(C3CC3)o2)CC1,train,5,0,1,100269
neg,NEG-C017890,O=C(Nc1cccs1)N1CCCC(Oc2ncc(F)cn2)C1,train,5,0,1,63832
neg,NEG-C017891,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1,train,7,0,1,463799
neg,NEG-C017892,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1ccccc1CCC(F)(F)F,train,8,0,1,255120
neg,NEG-C017893,O=C(Nc1ccn(Cc2ccc(O)cc2C(F)(F)F)n1)c1c(F)cccc1F,train,8,0,1,198362
neg,NEG-C017894,O=C(Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1)c1ccccc1,train,13,0,2,131451
neg,NEG-C017895,O=C(Nc1ccn2ccnc2c1)N1CCC(O)(C(F)(F)F)CC1,train,5,0,1,63499
neg,NEG-C017896,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,train,8,0,1,447493
neg,NEG-C017898,O=C(Nc1ccnc2ccnn12)c1ccc(Cn2cncn2)cc1,train,6,0,1,119616
neg,NEG-C017899,O=C(Nc1ccncc1)C(Sc1ccccc1)c1ccccc1,train,5,0,1,241861
neg,NEG-C017900,O=C(Nc1ccncc1)C1(c2ccc(F)cc2)CCC1,train,8,0,1,123458
neg,NEG-C017901,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1,train,5,0,1,470221
neg,NEG-C017902,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,train,5,0,1,529095
neg,NEG-C017903,O=C(Nc1ccncc1)N1CCC(Cc2ccccc2)C1,train,8,0,1,175178
neg,NEG-C017904,O=C(Nc1ccncc1)N1CCCC1CC1CCCCC1,train,4,0,1,194145
neg,NEG-C017907,O=C(Nc1ccncc1)[C@H]1C[C@H]1C(=O)O,train,5,0,1,536
neg,NEG-C017908,O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl,train,3,0,1,34536
neg,NEG-C017909,O=C(Nc1ccncc1)c1ccccc1C(=O)c1ccc(Cl)cc1,train,8,0,1,238860
neg,NEG-C017911,O=C(Nc1ccncc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cnn(C3CCNCC3)c12,train,5,0,1,363386
neg,NEG-C017912,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F,train,8,0,1,460609
neg,NEG-C017915,O=C(Nc1cn(CC(F)(F)F)nc1C1CC1)N1CCC(N2CCCC2=O)CC1,train,7,0,1,230372
neg,NEG-C017917,O=C(Nc1cn[nH]c1-c1ccccn1)c1nn(C2CCNCC2)cc1Cl,train,5,0,1,170405
neg,NEG-C017918,O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1,train,5,0,1,263199
neg,NEG-C017919,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,train,8,0,1,512041
neg,NEG-C017920,O=C(Nc1cnc(-c2ccc(F)cc2)nc1)c1ccc(F)cc1,train,6,0,1,156071
neg,NEG-C017922,O=C(Nc1cnc(-c2ccccc2)nc1)C1CCNCC1,train,6,0,1,135423
neg,NEG-C017924,O=C(Nc1cnc(-c2ccccc2)nc1)c1ccc(F)c(F)c1,train,8,0,1,156058
neg,NEG-C017926,O=C(Nc1cnc(CC2CC2)nc1)c1cc(=O)[nH]c(C2CC2)n1,train,5,0,1,131671
neg,NEG-C017927,O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1,train,8,0,1,504793
neg,NEG-C017929,O=C(Nc1cnc(N2CCCC2)nc1)c1cccc(Cl)c1,train,8,0,1,89434
neg,NEG-C017930,O=C(Nc1cnc(N2CCCCCC2)nc1)c1cc(F)ccc1F,train,4,0,1,170579
neg,NEG-C017931,O=C(Nc1cnc(N2CCNCC2)nc1)C1CC(=O)N(C2CCCCC2)C1,train,5,0,1,271511
neg,NEG-C017932,O=C(Nc1cnc2c(c1)CCCC2)N1CCC(F)(F)C(CO)C1,train,8,0,1,144901
neg,NEG-C017933,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,train,8,0,1,486843
neg,NEG-C017935,O=C(Nc1cnc2ccccc2c1)C1CCOc2ccccc21,train,8,0,1,241476
neg,NEG-C017937,O=C(Nc1cnc2ccccc2c1)c1ccc(Cl)c(Cl)c1,train,8,0,1,115732
neg,NEG-C017938,O=C(Nc1cnc2ccccc2c1)c1ccc2nccn2c1,train,8,0,1,156990
neg,NEG-C017939,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,train,8,0,1,532283
neg,NEG-C017940,O=C(Nc1cnccc1C(=O)O)c1ccccc1,train,5,0,1,451011
neg,NEG-C017941,O=C(Nc1cnccc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1,train,5,0,1,205588
neg,NEG-C017942,O=C(Nc1cncnc1N1CCCC1)C1CC(=O)N(c2cccc(Br)c2)C1,train,5,0,1,251234
neg,NEG-C017943,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1,train,5,0,1,462908
neg,NEG-C017945,O=C(Nc1cnn(C2CCOC2)c1)c1cccc2ccccc12,train,3,0,1,206898
neg,NEG-C017946,O=C(Nc1cnn(C2CCOCC2)c1)c1cc2ccccc2o1,train,4,0,1,167693
neg,NEG-C017947,O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cccc(O)c1,train,6,0,1,135968
neg,NEG-C017949,O=C(Nc1cnn(CC2CCCCO2)c1)c1ccc2[nH]ccc2c1,train,8,0,2,218568
neg,NEG-C017950,O=C(Nc1cnn(CC2CCCO2)c1)c1ccc(Cl)s1,train,5,0,1,41215
neg,NEG-C017951,O=C(Nc1cnn(CC2CCCO2)c1)c1ccc2[nH]ccc2c1,train,8,0,1,171957
neg,NEG-C017953,O=C(Nc1cnn(CC2COc3ccccc3O2)c1)c1cc(=O)c2ccccc2o1,train,8,0,1,328789
neg,NEG-C017954,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1,train,5,0,1,481190
neg,NEG-C017957,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1,train,5,0,1,540375
neg,NEG-C017959,O=C(Nc1n[nH]c(CCc2ccccc2)n1)c1ccc2cc[nH]c2c1,train,5,0,1,243887
neg,NEG-C017964,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,train,8,0,1,450961
neg,NEG-C017966,O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cccs1,train,8,0,1,80720
neg,NEG-C017968,O=C(Nc1nc(-c2ccc(F)cc2F)cs1)C1CCCC1,train,5,0,1,87288
neg,NEG-C017970,O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)C1CC1,train,4,0,1,87943
neg,NEG-C017971,O=C(Nc1nc(-c2ccccc2)co1)c1ccc(F)cc1F,train,5,0,1,115890
neg,NEG-C017972,O=C(Nc1nc(-c2ccccc2)cs1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,train,8,0,1,348645
neg,NEG-C017973,O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Cl)s1,train,8,0,1,80587
neg,NEG-C017974,O=C(Nc1nc(-c2ccccc2)ns1)c1cccc(Br)c1,train,5,0,1,80911
neg,NEG-C017976,O=C(Nc1nc(-c2ccncc2)cs1)c1cccc(Cl)c1,train,4,0,1,81045
neg,NEG-C017977,O=C(Nc1nc(=O)n(Cc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1,train,8,0,1,116223
neg,NEG-C017978,O=C(Nc1nc(C2CC2)cs1)NC1CCN(c2nccs2)CC1,train,5,0,1,104367
neg,NEG-C017979,O=C(Nc1nc(C2CC2)ns1)N1CC[C@@]2(O)C[C@H]2C1,train,8,0,1,29676
neg,NEG-C017980,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O,train,8,0,1,447019
neg,NEG-C017981,O=C(Nc1nc(CC(=O)N2CCCc3ccccc32)cs1)c1ccccc1,train,7,0,1,307168
neg,NEG-C017984,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1,train,5,0,1,489423
neg,NEG-C017986,O=C(Nc1nc(CN2CCc3ccccc3C2)cs1)c1ccc(N2C(=O)CCC2=O)cc1,train,4,0,1,363921
neg,NEG-C017987,O=C(Nc1nc(Cc2ccc(F)cc2)no1)N1CCCC1,train,4,0,1,63809
neg,NEG-C017988,O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)c1ccco1,train,8,0,1,34244
neg,NEG-C017989,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,train,8,0,1,508644
neg,NEG-C017990,O=C(Nc1nc2c(ccc3ccccc32)s1)c1cccs1,train,8,0,1,116047
neg,NEG-C017991,O=C(Nc1nc2c(s1)CCCC2)c1cccc(C(F)(F)F)c1,train,4,0,1,85699
neg,NEG-C017994,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc(N2C(=O)CCC2=O)c1,train,6,0,1,363939
neg,NEG-C017995,O=C(Nc1nc2c(s1)CN(S(=O)(=O)C1CC1)CC2)C1CC1,train,5,0,1,47102
neg,NEG-C017998,O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CCCCC1,train,5,0,1,93445
neg,NEG-C017999,O=C(Nc1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2s1)c1ccccc1,train,5,0,1,376645
neg,NEG-C018000,O=C(Nc1nc2ccc3scnc3c2s1)[C@H]1OC[C@H]2CCC[C@H]21,train,5,0,1,124240
neg,NEG-C018003,O=C(Nc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1,train,5,0,1,55695
neg,NEG-C018004,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl,train,5,0,1,453159
neg,NEG-C018008,O=C(Nc1nc2ccncc2[nH]1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,train,8,0,1,240650
neg,NEG-C018011,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1,train,4,0,1,527854
neg,NEG-C018013,O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1,train,5,0,1,400579
neg,NEG-C018014,O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O,train,16,0,1,7114
neg,NEG-C018015,O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O,train,5,0,1,401859
neg,NEG-C018016,O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccccc2C1=O,train,8,0,1,239378
neg,NEG-C018017,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br,train,5,0,1,449015
neg,NEG-C018022,O=C(Nc1nccs1)c1ccc(COc2ccc(Cl)cc2)cc1,train,8,0,1,157378
neg,NEG-C018024,O=C(Nc1nccs1)c1sc2cc(Cl)ccc2c1Cl,train,8,0,1,34257
neg,NEG-C018025,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,train,5,0,1,472018
neg,NEG-C018027,O=C(Nc1nnc(-c2ccccc2Cl)o1)C1CCCCC1,train,5,0,1,92070
neg,NEG-C018034,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1,train,5,0,1,452059
neg,NEG-C018035,O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)C1CC1,train,5,0,1,90879
neg,NEG-C018036,O=C(Nc1nnc(Cc2ccccc2)s1)c1ccccc1O,train,5,0,1,119333
neg,NEG-C018039,O=C(Nc1nnc(SCc2ccccc2Cl)s1)C1COc2ccccc2O1,train,5,0,1,199859
neg,NEG-C018040,O=C(Nc1nnc2n1CCCS2)c1cccc(C(F)(F)F)c1,train,5,0,1,36801
neg,NEG-C018041,O=C(Nc1nncs1)C(Cc1ccccc1)n1cnnn1,train,8,0,1,22926
neg,NEG-C018042,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,train,8,0,1,471214
neg,NEG-C018043,O=C(Nc1nncs1)c1ccc(S(=O)(=O)c2ccccc2)cc1,train,8,0,1,82811
neg,NEG-C018044,O=C(Nc1noc2c1CCCC2)C1CC1c1ccc(F)cc1,train,5,0,1,166771
neg,NEG-C018045,O=C(Nc1onc2c1CCCC2)C1CC(=O)N(c2ccccc2)C1,train,8,0,1,213650
neg,NEG-C018047,O=C(Nc1onc2c1CSC2)C1(c2cccs2)CCCC1,train,5,0,1,457241
neg,NEG-C018048,O=C(Nc1sc2c(c1C(=O)NC1CCC(O)CC1)CCCC2)c1cccnc1,train,5,0,1,319979
neg,NEG-C018049,O=C(Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCC2)c1csnn1,train,5,0,1,94366
neg,NEG-C018050,O=C(Nc1sc2c(c1CN1CCN(C(=O)c3ccco3)CC1)CCCC2)c1ccccc1F,train,5,0,1,377101
neg,NEG-C018051,O=C(Nc1snnc1-c1ccccc1)[C@@H]1CCCN1,train,10,0,2,42503
neg,NEG-C018052,O=C(Nn1cnnc1)C(Sc1ccccc1)c1ccccc1,train,8,0,1,121628
neg,NEG-C018053,O=C(Nn1cnnc1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,train,5,0,1,202441
neg,NEG-C018055,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1,train,8,0,1,527063
neg,NEG-C018056,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1,train,10,0,1,527053
neg,NEG-C018057,O=C(O)/C=C(/CC(=O)O)C(=O)O,train,8,0,1,430011
neg,NEG-C018058,O=C(O)/C=C(\CC(=O)O)C(=O)O,train,4,0,1,430007
neg,NEG-C018059,O=C(O)/C=C(\CCc1ccc(Cl)cc1)c1ccccc1,train,4,0,1,161491
neg,NEG-C018060,O=C(O)/C=C/C(=O)Nc1ccc(-c2ccc(NC(=O)/C=C/C(=O)O)cc2)cc1,train,5,0,1,481406
neg,NEG-C018061,O=C(O)/C=C/C(=O)O,train,3,0,1,556777
neg,NEG-C018062,O=C(O)/C=C/C=C/C(=O)O,train,4,0,1,429977
neg,NEG-C018063,O=C(O)/C=C/CCCCCCCC(=O)O,train,5,0,1,18613
neg,NEG-C018064,O=C(O)/C=C/CCCCCCCCC(=O)O,train,9,0,1,32863
neg,NEG-C018066,O=C(O)/C=C/c1cc2c(cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCO2,train,5,0,1,136209
neg,NEG-C018067,O=C(O)/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1,train,5,0,1,377738
neg,NEG-C018068,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,train,5,0,1,38532
neg,NEG-C018069,O=C(O)/C=C/c1ccc(O)c(O)c1,train,10,0,1,445913
neg,NEG-C018071,O=C(O)/C=C/c1ccc(O)c(O)c1/C=C/c1ccc(O)c(O)c1,train,8,0,1,160577
neg,NEG-C018073,O=C(O)/C=C/c1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)O)C(c1ccc(O)c(O)c1)O2,train,5,0,1,390889
neg,NEG-C018074,O=C(O)/C=C/c1ccc(O)cc1,train,15,0,1,445884
neg,NEG-C018075,O=C(O)/C=C/c1ccc2c(c1)OC(C(=O)O)C(c1ccc(O)c(O)c1)O2,train,5,0,1,201115
neg,NEG-C018076,O=C(O)/C=C/c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,468244
neg,NEG-C018077,O=C(O)/C=C/c1ccccc1O,train,5,0,1,445898
neg,NEG-C018078,O=C(O)/C=C/c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,101738
neg,NEG-C018081,O=C(O)/C=C\c1ccc2occc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,468265
neg,NEG-C018082,O=C(O)/C=C\c1cnc[nH]1,train,5,0,1,429807
neg,NEG-C018084,O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2,train,5,0,1,658
neg,NEG-C018085,O=C(O)C(=O)c1ccccc1,train,4,0,1,437752
neg,NEG-C018086,O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12,train,7,0,1,361527
neg,NEG-C018087,O=C(O)C(CC(=O)N1CCC2(CCOCC2)C1)c1ccccc1,train,4,0,1,229823
neg,NEG-C018088,O=C(O)C(CNC(=O)C1CCCCO1)Cc1cccc(F)c1,train,8,0,1,142086
neg,NEG-C018091,O=C(O)C(CO)NS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1,train,5,0,1,446737
neg,NEG-C018094,O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1,train,5,0,1,161277
neg,NEG-C018095,O=C(O)C(Cc1ccc(O)c(O)c1)OC(=O)C1C(C(=O)OC(Cc2ccc(O)c(O)c2)C(=O)O)C(c2ccc(O)c(O)c2)C1c1ccc(O)c(O)c1,train,5,0,1,415775
neg,NEG-C018096,O=C(O)C(Cc1ccc(O)cc1)C(=O)O,train,5,0,1,1053
neg,NEG-C018098,O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)c2ccccc12,train,5,0,1,240839
neg,NEG-C018100,O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1,train,5,0,1,244452
neg,NEG-C018101,O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1C(F)(F)F,train,8,0,1,120661
neg,NEG-C018102,O=C(O)C(Cc1ccccc1)Nc1ncnc2ccccc12,train,5,0,1,162141
neg,NEG-C018103,O=C(O)C(Cc1cnc[nH]1)N1C(=O)c2ccccc2C1=O,train,3,0,1,56773
neg,NEG-C018106,O=C(O)C(F)(F)c1nc2ccccc2s1,train,5,0,1,443843
neg,NEG-C018107,O=C(O)C(F)(F)c1nccs1,train,5,0,1,427149
neg,NEG-C018108,O=C(O)C(NC(=O)C1CC12CCOCC2)c1ccc(Cl)c(F)c1,train,5,0,1,129483
neg,NEG-C018109,O=C(O)C(NC(=O)C1CC2CCC1O2)c1ccccc1F,train,5,0,1,93184
neg,NEG-C018110,O=C(O)C(NS(=O)(=O)CC1CC1)c1ccc(Cl)cc1,train,8,0,1,26365
neg,NEG-C018111,O=C(O)C(NS(=O)(=O)CC1CCOC1)c1ccccc1F,train,5,0,1,45327
neg,NEG-C018114,O=C(O)C(O)C(O)C(=O)O,train,39,0,1,500217
neg,NEG-C018116,O=C(O)C(O)C1CCOCC1,train,8,0,1,431761
neg,NEG-C018118,O=C(O)C(O)CCc1ccc(O)cc1,train,5,0,1,3027
neg,NEG-C018121,O=C(O)C(O)Cc1ccc(O)cc1,train,5,0,1,439833
neg,NEG-C018125,O=C(O)C(O)c1ccc(Cl)cc1F,train,8,0,1,437249
neg,NEG-C018126,O=C(O)C(O)c1ccc(F)cc1,train,8,0,1,437910
neg,NEG-C018127,O=C(O)C(O)c1ccc(O)c(O)c1,train,4,0,1,438692
neg,NEG-C018129,O=C(O)C(O)c1ccc(O)cc1,train,4,0,1,438626
neg,NEG-C018130,O=C(O)C(O)c1cccc(C(F)(F)F)c1,train,8,0,1,444615
neg,NEG-C018131,O=C(O)C(O)c1cccc(O)c1,train,5,0,1,438644
neg,NEG-C018132,O=C(O)C(O)c1cccc(OC(F)(F)F)c1,train,8,0,1,444641
neg,NEG-C018134,O=C(O)C(c1ccc(Cl)cc1)N1CCOCC1,train,8,0,1,26349
neg,NEG-C018135,O=C(O)C(c1ccccc1)N1CCCCC1=O,train,5,0,1,44140
neg,NEG-C018136,O=C(O)C(c1ccccc1)N1CCS(=O)(=O)CC1,train,5,0,1,28557
neg,NEG-C018137,O=C(O)C(c1ccccc1F)N1CCCC(n2cncn2)C1,train,5,0,1,95810
neg,NEG-C018138,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,train,8,0,1,517885
neg,NEG-C018139,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,train,5,0,1,452679
neg,NEG-C018140,O=C(O)C1(C(=O)N2CCC(Nc3ncccc3Cl)CC2)CC=CC1,train,5,0,1,178545
neg,NEG-C018141,O=C(O)C1(C(=O)N2CCOC(c3cccc(OC(F)F)c3)C2)CC1,train,8,0,1,130187
neg,NEG-C018142,O=C(O)C1(C(=O)N2Cc3ccccc3C2)CC1,train,5,0,1,40758
neg,NEG-C018143,O=C(O)C1(C(=O)NC2CC2)CC1,train,8,0,1,435509
neg,NEG-C018145,O=C(O)C1(C(=O)NCC2CCS(=O)(=O)C2)CC2(CCC2)C1,train,8,0,1,77639
neg,NEG-C018146,O=C(O)C1(C(=O)Nc2c(F)cccc2F)CC1,train,8,0,1,20627
neg,NEG-C018147,O=C(O)C1(C(=O)Nc2ccc(F)cc2)CC1,train,8,0,1,10495
neg,NEG-C018148,O=C(O)C1(C(=O)Nc2cccc(F)c2)CC1,train,8,0,1,10482
neg,NEG-C018149,O=C(O)C1(C(=O)Nc2ccccc2)CC1,train,8,0,1,12013
neg,NEG-C018150,O=C(O)C1(C2CCOCC2)CC1(F)F,train,8,0,1,440884
neg,NEG-C018151,O=C(O)C1(CO)CCOCC1,train,4,0,1,431785
neg,NEG-C018152,O=C(O)C1(Cc2ccc(C(F)(F)F)cc2)CCOC1,train,8,0,1,40075
neg,NEG-C018153,O=C(O)C1(Cc2ccc(F)cc2)CCCCO1,train,8,0,1,43354
neg,NEG-C018154,O=C(O)C1(Cc2ccc(F)cc2)CCOCC1,train,8,0,1,43362
neg,NEG-C018155,O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1,train,5,0,1,332293
neg,NEG-C018156,O=C(O)C1(Cc2ccccc2)CCOCC1,train,4,0,1,46277
neg,NEG-C018158,O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)CCCCC1,train,8,0,1,479406
neg,NEG-C018159,O=C(O)C1(NS(=O)(=O)c2ccc(-n3cnnn3)cc2)CC1,train,5,0,1,11911
neg,NEG-C018161,O=C(O)C1(NS(=O)(=O)c2ccccc2)CCCC1,train,5,0,1,28458
neg,NEG-C018162,O=C(O)C1(NS(=O)(=O)c2cnn(-c3ccccc3)c2)CCOC1,train,8,0,1,64410
neg,NEG-C018163,O=C(O)C1(Nc2ccccc2)CC1,train,4,0,1,1622
neg,NEG-C018165,O=C(O)C1(O)CCOC1,train,8,0,1,427843
neg,NEG-C018166,O=C(O)C1(O)CCOCC1,train,5,0,1,428562
neg,NEG-C018169,O=C(O)C1(O)Cc2ccccc2C1,train,8,0,1,773
neg,NEG-C018170,O=C(O)C1(Oc2ccc(Cl)cc2)CC1,train,5,0,1,8956
neg,NEG-C018172,O=C(O)C1(S(=O)(=O)c2ccccc2)CC1,train,5,0,1,1015
neg,NEG-C018173,O=C(O)C1(c2cc(F)cc(C(F)(F)F)c2)CC1,train,8,0,1,504865
neg,NEG-C018174,O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1,train,5,0,1,515521
neg,NEG-C018175,O=C(O)C1(c2ccc(C(F)(F)F)cc2)CC1,train,5,0,1,20722
neg,NEG-C018176,O=C(O)C1(c2ccc(Cl)cc2)CCOCC1,train,10,0,1,25153
neg,NEG-C018177,O=C(O)C1(c2ccc(F)cc2)CCOCC1,train,5,0,1,25364
neg,NEG-C018178,O=C(O)C1(c2ccc(F)cc2F)CCOCC1,train,8,0,1,23577
neg,NEG-C018179,O=C(O)C1(c2ccc(O)cc2)CCOCC1,train,4,0,1,27180
neg,NEG-C018183,O=C(O)C1(c2cccc(F)c2)CCOCC1,train,5,0,1,25359
neg,NEG-C018184,O=C(O)C1(c2cccc(OC(F)(F)F)c2)CC1,train,5,0,1,20732
neg,NEG-C018185,O=C(O)C1(c2ccccc2)CCOCC1,train,4,0,1,27171
neg,NEG-C018187,O=C(O)C1(c2cccs2)CCOCC1,train,5,0,1,502808
neg,NEG-C018189,O=C(O)C12C3C4C1C1C2C3C41I,train,7,0,1,444728
neg,NEG-C018190,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2,train,5,0,1,483109
neg,NEG-C018191,O=C(O)C12CCC(C1)S(=O)(=O)CC2,train,8,0,1,501605
neg,NEG-C018192,O=C(O)C12CCCN(CC1)S2(=O)=O,train,5,0,1,431692
neg,NEG-C018193,O=C(O)C12CCCN1S(=O)(=O)CC2,train,5,0,1,431687
neg,NEG-C018195,O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CS[C@@H]2[C@H](NC(=O)[C@H](O)c3ccccc3)C(=O)N12,train,13,0,1,212049
neg,NEG-C018196,O=C(O)C1=CC(c2ccc(Cl)cc2)n2ncc(C(=O)Nc3ccc(F)cc3)c2N1,train,8,0,1,273944
neg,NEG-C018198,O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=C[C@H](O)[C@H]12,train,5,0,1,149913
neg,NEG-C018201,O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c3)c2)C1,train,5,0,1,397593
neg,NEG-C018202,O=C(O)C1=C[C@@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1,train,5,0,1,306020
neg,NEG-C018204,O=C(O)C1=Cc2cc(Cl)ccc2OC1,train,6,0,1,503301
neg,NEG-C018205,O=C(O)C1=Cc2cc(O)c(O)cc2C(c2ccc(O)c(O)c2)C1C(=O)O,train,5,0,1,201120
neg,NEG-C018206,O=C(O)C1=Cc2cccc(O)c2OC1,train,5,0,1,8641
neg,NEG-C018207,O=C(O)C1=NN(Cc2ccc(F)cc2)C(=O)CC1,train,8,0,1,22520
neg,NEG-C018208,O=C(O)C1=NN(Cc2ccc(F)cc2Cl)C(=O)CC1,train,8,0,1,21571
neg,NEG-C018209,O=C(O)C1=NN(c2ccc(Cl)cc2)C(=O)CC1,train,1,0,1,20591
neg,NEG-C018211,O=C(O)C1C(C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@H]1O2,train,5,0,1,85896
neg,NEG-C018213,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1cc(Cl)ccc1Cl,train,5,0,1,85115
neg,NEG-C018214,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,train,5,0,1,85105
neg,NEG-C018216,O=C(O)C1C2CCC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,456765
neg,NEG-C018217,O=C(O)C1C2CCC(C2)N1C(=O)C1CC1,train,6,0,1,16904
neg,NEG-C018219,O=C(O)C1C2CCC(C2)N1C(=O)c1ccccc1,train,5,0,1,64782
neg,NEG-C018222,O=C(O)C1C=CC(NS(=O)(=O)c2ccc3c(c2)OCCO3)C1,train,5,0,1,65000
neg,NEG-C018223,O=C(O)C1CC(=O)N(C2CCCC2)C1,train,5,0,1,447125
neg,NEG-C018224,O=C(O)C1CC(=O)N(C2CCCCC2)C1,train,6,0,1,18213
neg,NEG-C018225,O=C(O)C1CC(=O)N(C2CCCCCC2)C1,train,7,0,1,32315
neg,NEG-C018226,O=C(O)C1CC(=O)N(CC2CC2)C1,train,6,0,1,442149
neg,NEG-C018229,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,train,8,0,1,449261
neg,NEG-C018230,O=C(O)C1CC(=O)N(Cc2ccccc2F)C1,train,4,0,1,23812
neg,NEG-C018231,O=C(O)C1CC(=O)N(Cc2ccccn2)C1,train,6,0,1,13253
neg,NEG-C018232,O=C(O)C1CC(=O)N(Cc2cccnc2)C1,train,7,0,1,13199
neg,NEG-C018233,O=C(O)C1CC(=O)N(Cc2ccco2)C1,train,8,0,1,2207
neg,NEG-C018234,O=C(O)C1CC(=O)N(c2c(F)cccc2F)C1,train,8,0,1,20635
neg,NEG-C018236,O=C(O)C1CC(=O)N(c2ccc(Cl)c(F)c2)C1,train,8,0,1,20491
neg,NEG-C018238,O=C(O)C1CC(=O)N(c2ccc(F)c(F)c2)C1,train,8,0,1,20619
neg,NEG-C018239,O=C(O)C1CC(=O)N(c2ccc(F)cc2)C1,train,8,0,1,10503
neg,NEG-C018241,O=C(O)C1CC(=O)N(c2ccc(I)cc2)C1,train,8,0,1,10545
neg,NEG-C018244,O=C(O)C1CC(=O)N(c2cccc(F)c2)C1,train,8,0,1,10511
neg,NEG-C018245,O=C(O)C1CC(=O)N(c2ccccc2)C1,train,8,0,1,12036
neg,NEG-C018246,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,train,8,0,1,503458
neg,NEG-C018248,O=C(O)C1CC(=O)N(c2nccs2)C1,train,5,0,1,558891
neg,NEG-C018249,O=C(O)C1CC(C2CCN(C(=O)OCc3ccccc3)CC2)C1,train,1,0,1,229893
neg,NEG-C018250,O=C(O)C1CC(O)(C2CCCCC2)C1,train,8,0,1,18605
neg,NEG-C018251,O=C(O)C1CC(O)(c2cccc(Cl)c2)C1,train,8,0,1,504156
neg,NEG-C018252,O=C(O)C1CC(O)(c2cccnc2)C1,train,8,0,1,1839
neg,NEG-C018253,O=C(O)C1CC(O)CN1,train,2,0,1,427874
neg,NEG-C018255,O=C(O)C1CC(O)CN1S(=O)(=O)c1cccs1,train,5,0,1,440788
neg,NEG-C018256,O=C(O)C1CC(O)c2cc(F)ccc2O1,train,8,0,1,9136
neg,NEG-C018257,O=C(O)C1CC(c2cc(F)ccc2F)=NO1,train,8,0,1,503315
neg,NEG-C018258,O=C(O)C1CC(c2ccc(F)cc2)=NO1,train,5,0,1,7949
neg,NEG-C018259,O=C(O)C1CC(c2cccc(Br)c2)=NO1,train,5,0,1,503359
neg,NEG-C018260,O=C(O)C1CC(c2cccc(F)c2)=NO1,train,5,0,1,7929
neg,NEG-C018261,O=C(O)C1CC(c2ccccc2)=NO1,train,4,0,1,9814
neg,NEG-C018262,O=C(O)C1CC(n2ccnn2)C1,train,4,0,1,434263
neg,NEG-C018263,O=C(O)C1CC12CCN(C(=O)CCC1CCCO1)CC2,train,5,0,1,113272
neg,NEG-C018264,O=C(O)C1CC12CCS(=O)(=O)CC2,train,5,0,1,501600
neg,NEG-C018267,O=C(O)C1CC1c1cccc(O)c1,train,5,0,1,794
neg,NEG-C018268,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1,train,8,0,1,505575
neg,NEG-C018269,O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12,train,8,0,1,453672
neg,NEG-C018270,O=C(O)C1CC2CCCCC2N1C(=O)c1ccco1,train,8,0,1,70312
neg,NEG-C018271,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,train,8,0,1,451901
neg,NEG-C018272,O=C(O)C1CC=CCC1C(=O)NC1CC1,train,8,0,1,16896
neg,NEG-C018273,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl,train,10,0,2,453618
neg,NEG-C018275,O=C(O)C1CCC(=O)N(C2CC2)C1c1ccncc1,train,5,0,1,66554
neg,NEG-C018276,O=C(O)C1CCC(=O)N(c2cccc(F)c2)C1,train,6,0,1,23782
neg,NEG-C018277,O=C(O)C1CCC(C(=O)Nc2ccc(Br)cn2)C1,train,13,0,2,24756
neg,NEG-C018278,O=C(O)C1CCC(CNS(=O)(=O)c2cccnc2)CC1,train,8,0,1,49020
neg,NEG-C018279,O=C(O)C1CCC(NC(=O)C2CC2)CC1,train,8,0,1,18205
neg,NEG-C018282,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,train,8,0,1,511621
neg,NEG-C018283,O=C(O)C1CCC(c2ncn[nH]2)CC1,train,8,0,1,441690
neg,NEG-C018284,O=C(O)C1CCC1n1cc(-c2ccccc2)cn1,train,8,0,1,61464
neg,NEG-C018286,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,train,8,0,1,531231
neg,NEG-C018287,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,train,8,0,1,531223
neg,NEG-C018288,O=C(O)C1CCCCC1C(=O)Nc1ccccc1,train,8,0,1,69996
neg,NEG-C018290,O=C(O)C1CCCCC1C(=O)Nc1ccccc1F,train,8,0,1,66153
neg,NEG-C018292,O=C(O)C1CCCCC1c1nc2ccccc2[nH]1,train,8,0,1,66326
neg,NEG-C018293,O=C(O)C1CCCCCS1(=O)=O,train,5,0,1,431826
neg,NEG-C018294,O=C(O)C1CCCCN1C(=O)C1CC=CC1,train,8,0,1,30829
neg,NEG-C018295,O=C(O)C1CCCCN1C(=O)C1CCCC1,train,8,0,1,32323
neg,NEG-C018297,O=C(O)C1CCCCN1C(=O)OCc1ccccc1,train,5,0,1,70392
neg,NEG-C018298,O=C(O)C1CCCCN1C(=O)c1ccc(=O)[nH]c1,train,5,0,1,26776
neg,NEG-C018299,O=C(O)C1CCCCN1C(=O)c1cccc2c1COCC2,train,8,0,1,140887
neg,NEG-C018300,O=C(O)C1CCCCN1C(=O)c1ccccc1,train,5,0,1,44175
neg,NEG-C018301,O=C(O)C1CCCCN1C(=O)c1cccnc1,train,8,0,1,449947
neg,NEG-C018302,O=C(O)C1CCCCN1C(=O)c1ccco1,train,5,0,1,15090
neg,NEG-C018305,O=C(O)C1CCCCN1S(=O)(=O)c1ccccc1,train,8,0,1,28504
neg,NEG-C018306,O=C(O)C1CCCCN1S(=O)(=O)c1cccs1,train,8,0,1,4068
neg,NEG-C018307,O=C(O)C1CCCCN1S(=O)(=O)c1cscc1C(F)F,train,5,0,1,14246
neg,NEG-C018308,O=C(O)C1CCCN(C(=O)C2CC2)C1,train,8,0,1,447104
neg,NEG-C018309,O=C(O)C1CCCN(C(=O)C2CC23CCOCC3)C1,train,8,0,1,77591
neg,NEG-C018310,O=C(O)C1CCCN(C(=O)C2CC=CC2)C1,train,6,0,1,30837
neg,NEG-C018311,O=C(O)C1CCCN(C(=O)C2CCCc3c(O)cccc32)C1,train,8,0,1,185564
neg,NEG-C018312,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,train,3,0,1,448441
neg,NEG-C018314,O=C(O)C1CCCN(C(=O)Nc2ccccc2F)C1,train,5,0,1,43284
neg,NEG-C018315,O=C(O)C1CCCN(C(=O)OCc2ccccc2)C1,train,8,0,1,70384
neg,NEG-C018316,O=C(O)C1CCCN(C(=O)c2c(F)cccc2Cl)C1,train,5,0,1,39447
neg,NEG-C018317,O=C(O)C1CCCN(C(=O)c2cc(Cl)ccc2F)C1,train,6,0,1,39440
neg,NEG-C018318,O=C(O)C1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)C1,train,8,0,1,163713
neg,NEG-C018319,O=C(O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,train,8,0,1,41337
neg,NEG-C018320,O=C(O)C1CCCN(C(=O)c2ccc(F)cc2)C1,train,8,0,1,41836
neg,NEG-C018321,O=C(O)C1CCCN(C(=O)c2ccccc2)C1,train,8,0,1,44158
neg,NEG-C018322,O=C(O)C1CCCN(C(=O)c2ccccc2F)C1,train,8,0,1,41820
neg,NEG-C018323,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,train,5,0,1,449876
neg,NEG-C018324,O=C(O)C1CCCN(C(=O)c2ccco2)C1,train,8,0,1,15082
neg,NEG-C018325,O=C(O)C1CCCN(C(=O)c2ccnc(OC3CCOC3)c2)C1,train,8,0,1,143001
neg,NEG-C018326,O=C(O)C1CCCN(C(=O)c2ccncc2)C1,train,4,0,1,449889
neg,NEG-C018328,O=C(O)C1CCCN(C2CCCN(c3ccccc3)C2=O)C1,train,4,0,1,186675
neg,NEG-C018331,O=C(O)C1CCCN(S(=O)(=O)c2ccccc2)C1,train,8,0,1,28491
neg,NEG-C018332,O=C(O)C1CCCN(S(=O)(=O)c2cccs2)C1,train,8,0,1,4089
neg,NEG-C018333,O=C(O)C1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1,train,8,0,1,126480
neg,NEG-C018334,O=C(O)C1CCCN(c2nc(C3CC3)ns2)C1,train,5,0,1,16300
neg,NEG-C018335,O=C(O)C1CCCN(c2nc3ccccc3s2)C1,train,5,0,1,42121
neg,NEG-C018337,O=C(O)C1CCCN1C(=O)C1CCCC1,train,5,0,1,18188
neg,NEG-C018338,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12,train,8,0,1,454106
neg,NEG-C018339,O=C(O)C1CCCN1C(=O)NC1CCCCC1,train,8,0,1,506306
neg,NEG-C018340,O=C(O)C1CCCN1C(=O)Nc1cccc(Cl)c1,train,5,0,1,25042
neg,NEG-C018342,O=C(O)C1CCCN1C(=O)c1ccc(-c2cncnc2)cc1,train,5,0,1,124300
neg,NEG-C018343,O=C(O)C1CCCN1C(=O)c1ccc(F)cc1,train,7,0,1,23788
neg,NEG-C018344,O=C(O)C1CCCN1C(=O)c1cccc(F)c1Cl,train,8,0,1,22243
neg,NEG-C018345,O=C(O)C1CCCN1C(=O)c1ccccc1,train,8,0,1,25802
neg,NEG-C018349,O=C(O)C1CCCN1S(=O)(=O)c1ccc(F)cc1,train,8,0,1,12881
neg,NEG-C018351,O=C(O)C1CCCN1S(=O)(=O)c1cccc2cccc(Cl)c12,train,5,0,1,512743
neg,NEG-C018352,O=C(O)C1CCCN1S(=O)(=O)c1ccccc1F,train,8,0,1,12889
neg,NEG-C018354,O=C(O)C1CCCN1c1ncnc2ccccc12,train,5,0,1,40257
neg,NEG-C018355,O=C(O)C1CCCN1c1ncnc2sccc12,train,8,0,1,504164
neg,NEG-C018356,O=C(O)C1CCCS(=O)(=O)C1,train,5,0,1,500776
neg,NEG-C018358,O=C(O)C1CCCn2cc(C(F)(F)F)nc21,train,5,0,1,446109
neg,NEG-C018359,O=C(O)C1CCN(C(=O)C2CC2)CC1,train,5,0,1,447112
neg,NEG-C018363,O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)no2)C1,train,8,0,1,88024
neg,NEG-C018364,O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)ns2)C1,train,8,0,1,87922
neg,NEG-C018368,O=C(O)C1CCN(C(=O)c2ccc(F)cc2)CC1,train,8,0,1,41812
neg,NEG-C018372,O=C(O)C1CCN(C(=O)c2ccccc2)CC1,train,5,0,1,44201
neg,NEG-C018373,O=C(O)C1CCN(C(=O)c2cccnc2)CC1,train,6,0,1,449923
neg,NEG-C018374,O=C(O)C1CCN(C(=O)c2ccco2)CC1,train,8,0,1,15066
neg,NEG-C018375,O=C(O)C1CCN(CC(F)(F)F)C1,train,4,0,1,431194
neg,NEG-C018377,O=C(O)C1CCN(S(=O)(=O)c2ccc(Cl)c(-c3nnc(-c4ccccc4)o3)c2)CC1,train,5,0,1,277224
neg,NEG-C018378,O=C(O)C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1,train,8,0,1,26641
neg,NEG-C018379,O=C(O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1,train,8,0,1,147474
neg,NEG-C018380,O=C(O)C1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1(F)F,train,8,0,1,449212
neg,NEG-C018381,O=C(O)C1CCN(S(=O)(=O)c2ccccc2)CC1,train,8,0,1,28541
neg,NEG-C018382,O=C(O)C1CCN(S(=O)(=O)c2cccs2)CC1,train,8,0,1,4050
neg,NEG-C018383,O=C(O)C1CCN(S(=O)(=O)c2ccsc2)CC1,train,8,0,1,4030
neg,NEG-C018384,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,train,13,0,2,449491
neg,NEG-C018385,O=C(O)C1CCN(c2ccc(Cl)cn2)CC1,train,4,0,1,14044
neg,NEG-C018386,O=C(O)C1CCN(c2ccc3nccnc3n2)CC1,train,5,0,1,42306
neg,NEG-C018387,O=C(O)C1CCN(c2cccc(Br)n2)CC1,train,4,0,1,13895
neg,NEG-C018388,O=C(O)C1CCN(c2ccccc2)C1,train,3,0,1,14581
neg,NEG-C018389,O=C(O)C1CCN(c2ccccc2Cl)C1,train,4,0,1,12622
neg,NEG-C018390,O=C(O)C1CCN(c2ccncc2)C1,train,5,0,1,2604
neg,NEG-C018391,O=C(O)C1CCN(c2cnccn2)CC1,train,3,0,1,3191
neg,NEG-C018392,O=C(O)C1CCN(c2nc3ccccc3s2)CC1,train,5,0,1,42126
neg,NEG-C018393,O=C(O)C1CCN(c2noc3ccc(Cl)cc23)CC1,train,5,0,1,39543
neg,NEG-C018394,O=C(O)C1CCN1C(=O)c1ccccc1,train,5,0,1,12003
neg,NEG-C018396,O=C(O)C1CCN1S(=O)(=O)c1ccccc1,train,8,0,1,2245
neg,NEG-C018397,O=C(O)C1CCOC1C(F)(F)F,train,8,0,1,430097
neg,NEG-C018399,O=C(O)C1CCOc2c(Cl)cccc21,train,5,0,1,8966
neg,NEG-C018400,O=C(O)C1CCOc2ccc(Cl)cc21,train,4,0,1,8961
neg,NEG-C018401,O=C(O)C1CCS(=O)(=O)C1,train,4,0,1,427860
neg,NEG-C018402,O=C(O)C1CCS(=O)(=O)C12CN(C(=O)CCc1ccccc1Cl)C2,train,8,0,1,133670
neg,NEG-C018403,O=C(O)C1CCS(=O)(=O)CC1,train,8,0,1,500768
neg,NEG-C018404,O=C(O)C1CCS(=O)(=O)c2ccccc21,train,5,0,1,1025
neg,NEG-C018405,O=C(O)C1CCSc2ccccc21,train,5,0,1,755
neg,NEG-C018407,O=C(O)C1CCc2ccc(F)cc2O1,train,8,0,1,9115
neg,NEG-C018408,O=C(O)C1CCc2cccc(O)c21,train,8,0,1,760
neg,NEG-C018409,O=C(O)C1CCc2ncncc2C1,train,16,0,1,558994
neg,NEG-C018410,O=C(O)C1CCc2nnc(-c3ccccc3)n2C1,train,5,0,1,40262
neg,NEG-C018411,O=C(O)C1CCc2nnc(C(F)F)n2C1,train,8,0,1,438741
neg,NEG-C018412,O=C(O)C1CCc2nncn2C1,train,5,0,1,434258
neg,NEG-C018413,O=C(O)C1CCc2nncn2CC1,train,5,0,1,435304
neg,NEG-C018414,O=C(O)C1CCn2ccnc2C1,train,4,0,1,434850
neg,NEG-C018416,O=C(O)C1CN(C(=O)C2CC23CC3)c2ccccc21,train,8,0,1,91541
neg,NEG-C018418,O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1,train,8,0,1,45694
neg,NEG-C018420,O=C(O)C1CN(CC(F)F)C1,train,3,0,1,430948
neg,NEG-C018421,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,train,8,0,1,507383
neg,NEG-C018423,O=C(O)C1CN(S(=O)(=O)c2cc3ccccc3o2)CCC1(F)F,train,5,0,1,59213
neg,NEG-C018424,O=C(O)C1CN(S(=O)(=O)c2ccsc2)CCC1(F)F,train,5,0,1,1225
neg,NEG-C018425,O=C(O)C1CNc2ccc(F)cc2C1,train,5,0,1,184
neg,NEG-C018426,O=C(O)C1COCCN1C(=O)CCc1cccnc1,train,4,0,1,45582
neg,NEG-C018427,O=C(O)C1COCCN1C(=O)OCc1ccccc1,train,8,0,1,44721
neg,NEG-C018428,O=C(O)C1COc2c(F)cc(F)cc2C1,train,8,0,1,7833
neg,NEG-C018429,O=C(O)C1COc2c(O)cccc2C1,train,5,0,1,912
neg,NEG-C018430,O=C(O)C1COc2cc(O)ccc2C1,train,5,0,1,886
neg,NEG-C018431,O=C(O)C1COc2ccc(Cl)cc21,train,5,0,1,559624
neg,NEG-C018432,O=C(O)C1COc2ccc(Cl)cc2C1,train,8,0,1,8971
neg,NEG-C018433,O=C(O)C1COc2ccc(F)cc2C1,train,5,0,1,9110
neg,NEG-C018434,O=C(O)C1COc2ccc3ccccc3c2C1,train,5,0,1,58382
neg,NEG-C018435,O=C(O)C1COc2ccccc21,train,5,0,1,445874
neg,NEG-C018436,O=C(O)C1COc2ccccc2O1,train,5,0,1,445908
neg,NEG-C018437,O=C(O)C1CS(=O)(=O)CCN1C(=O)COc1ccccc1Cl,train,5,0,1,41399
neg,NEG-C018438,O=C(O)C1CSC(Cc2ccc(F)cc2)C(=O)N1,train,8,0,1,23976
neg,NEG-C018439,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,train,8,0,1,505596
neg,NEG-C018441,O=C(O)C1CSc2cnnn2C1,train,8,0,1,500985
neg,NEG-C018442,O=C(O)C1Cc2c(F)cccc2S1,train,8,0,1,444649
neg,NEG-C018444,O=C(O)C1Cc2cc(F)ccc2O1,train,5,0,1,444657
neg,NEG-C018446,O=C(O)C1Cc2cccc(F)c2O1,train,5,0,1,444662
neg,NEG-C018447,O=C(O)C1Cc2cccc(OC(F)F)c2O1,train,8,0,1,447560
neg,NEG-C018449,O=C(O)C1c2ccccc2CCN1C(=O)CCC1CCCO1,train,5,0,1,185551
neg,NEG-C018450,O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,364201
neg,NEG-C018451,O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,364183
neg,NEG-C018452,O=C(O)CC(C(=O)O)C(O)C(=O)O,train,5,0,1,430876
neg,NEG-C018453,O=C(O)CC(C(=O)O)n1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S,train,5,0,1,115536
neg,NEG-C018454,O=C(O)CC(CC(=O)O)C(=O)O,train,5,0,1,430848
neg,NEG-C018455,O=C(O)CC(CC(=O)O)c1ccccc1Br,train,8,0,1,447733
neg,NEG-C018456,O=C(O)CC(CCc1ccccc1)OC1OC(CO)C(O)C(O)C1O,train,5,0,1,194002
neg,NEG-C018461,O=C(O)CC(NC(=O)Cn1c(=O)[nH]c2ccccc21)c1cccs1,train,8,0,1,124436
neg,NEG-C018462,O=C(O)CC(NC(=O)c1ccc2c(c1)CCC(=O)N2)c1cccs1,train,8,0,1,164799
neg,NEG-C018463,O=C(O)CC(NC(=O)c1ccc2cc[nH]c2c1)c1cccs1,train,8,0,1,121085
neg,NEG-C018465,O=C(O)CC(NS(=O)(=O)c1cccnc1)c1cccc(Cl)c1,train,5,0,1,58946
neg,NEG-C018466,O=C(O)CC(Nc1nc(-c2ccccc2)nc2ccccc12)C(=O)O,train,8,0,1,202152
neg,NEG-C018468,O=C(O)CC(O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)O,train,8,0,1,266177
neg,NEG-C018469,O=C(O)CC(O)(CC(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,train,8,0,1,411125
neg,NEG-C018470,O=C(O)CC(O)C(=O)O,train,13,0,1,424755
neg,NEG-C018471,O=C(O)CC(O)CC(=O)O,train,4,0,1,557280
neg,NEG-C018472,O=C(O)CC1(CC(=O)Nc2ccc(C(F)(F)F)cc2)CCCC1,train,16,0,1,134104
neg,NEG-C018473,O=C(O)CC1(CNC(=O)CCc2c[nH]c3ccccc23)CCCCC1,train,5,0,1,296591
neg,NEG-C018474,O=C(O)CC1(Cn2cnnn2)CCCCC1,train,5,0,1,5362
neg,NEG-C018475,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1,train,5,0,1,459922
neg,NEG-C018477,O=C(O)CC1(O)C(=O)Nc2ccccc21,train,5,0,1,10009
neg,NEG-C018478,O=C(O)CC1(c2cccc(Br)c2)COC1,train,2,0,1,11130
neg,NEG-C018480,O=C(O)CC1=NN(c2ccccc2)C(=O)C1,train,5,0,1,10624
neg,NEG-C018481,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,train,5,0,1,451368
neg,NEG-C018482,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,train,8,0,1,509747
neg,NEG-C018483,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,train,8,0,1,509739
neg,NEG-C018484,O=C(O)CC1C(=O)Nc2ccc(Cl)cc21,train,8,0,1,7730
neg,NEG-C018485,O=C(O)CC1C(=O)Nc2ccccc21,train,5,0,1,9796
neg,NEG-C018486,O=C(O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)/C1=C\COC(=O)/C=C/c1ccc(O)cc1,train,8,0,1,379295
neg,NEG-C018487,O=C(O)CC1CC(C(=O)c2ccccc2)=C2SCCN2C1=O,train,10,0,1,125247
neg,NEG-C018490,O=C(O)CC1CCC(=O)NC1,train,5,0,1,431463
neg,NEG-C018492,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1,train,8,0,1,546945
neg,NEG-C018495,O=C(O)CC1CCCCC(=O)N1,train,5,0,1,501674
neg,NEG-C018496,O=C(O)CC1CCCCN1C(=O)c1cccc2ccsc12,train,5,0,1,132538
neg,NEG-C018497,O=C(O)CC1CCCCN1C(=O)c1cncs1,train,5,0,1,15825
neg,NEG-C018499,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCC2,train,8,0,1,147443
neg,NEG-C018501,O=C(O)CC1CCCN(C(=O)c2cc(C3CC3)nc(C(F)(F)F)c2)C1,train,8,0,1,174415
neg,NEG-C018502,O=C(O)CC1CCCN(S(=O)(=O)c2ccccc2)C1,train,5,0,1,47929
neg,NEG-C018503,O=C(O)CC1CCCN(c2ccc3nnnn3n2)C1,train,8,0,1,16098
neg,NEG-C018506,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1,train,5,0,1,513335
neg,NEG-C018507,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,train,8,0,1,451436
neg,NEG-C018509,O=C(O)CC1CCCc2c1[nH]c1ccccc21,train,8,0,1,64735
neg,NEG-C018510,O=C(O)CC1CCN(C(=O)C2CCC(F)(F)CC2)CC1,train,5,0,1,76508
neg,NEG-C018512,O=C(O)CC1CCN(C(=O)CC2CCCO2)CC1,train,5,0,1,52531
neg,NEG-C018515,O=C(O)CC1CCN(C(=O)c2cc(C3CC3)on2)CC1,train,5,0,1,71694
neg,NEG-C018516,O=C(O)CC1CCN(CC(O)c2cccc(Cl)c2)CC1,train,4,0,1,105322
neg,NEG-C018517,O=C(O)CC1CCn2cncc2C1,train,5,0,1,440904
neg,NEG-C018518,O=C(O)CC1CN(C(=O)C2Cc3ccccc32)CCO1,train,5,0,1,97862
neg,NEG-C018520,O=C(O)CC1CN(C(=O)c2cncn2-c2ccccc2)CCO1,train,5,0,1,131166
neg,NEG-C018521,O=C(O)CC1CN(S(=O)(=O)c2cccnc2)CCO1,train,5,0,1,15932
neg,NEG-C018523,O=C(O)CC1COCCN1C(=O)Cc1ccncc1,train,5,0,1,45563
neg,NEG-C018524,O=C(O)CC1COCCN1C(=O)c1ccc(Cl)cn1,train,5,0,1,25052
neg,NEG-C018525,O=C(O)CC1COCCN1C(=O)c1cccc2cc[nH]c12,train,8,0,1,93650
neg,NEG-C018527,O=C(O)CC1COCCN1C(=O)c1ccsc1,train,5,0,1,15160
neg,NEG-C018529,O=C(O)CC1COc2ccccc2O1,train,5,0,1,891
neg,NEG-C018530,O=C(O)CC1CS(=O)(=O)c2ccccc21,train,8,0,1,1003
neg,NEG-C018532,O=C(O)CC1NC(=O)c2ccccc21,train,8,0,1,9760
neg,NEG-C018534,O=C(O)CC1SC(Nc2ccccc2)=NC1=O,train,5,0,1,10849
neg,NEG-C018536,O=C(O)CCC(=O)C(=O)O,train,4,0,1,427667
neg,NEG-C018537,O=C(O)CCC(=O)N1CCOC(c2ccc(F)cc2)C1,train,8,0,1,66273
neg,NEG-C018540,O=C(O)CCC(=O)NC(Cc1ccccc1)C(=O)O,train,5,0,1,44679
neg,NEG-C018543,O=C(O)CCC(=O)Nc1ccc(OCCC2CCCCC2)cc1,train,8,0,1,234297
neg,NEG-C018544,O=C(O)CCC(=O)Nc1ccc(OCCOc2ccccc2)cc1,train,8,0,1,215806
neg,NEG-C018545,O=C(O)CCC(=O)Nc1ccc(Oc2ccc3c(c2)OCO3)cc1,train,8,0,1,163031
neg,NEG-C018546,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,train,16,0,1,451280
neg,NEG-C018548,O=C(O)CCC(=O)Nc1cccc(OCCc2ccccc2)c1,train,8,0,1,215639
neg,NEG-C018549,O=C(O)CCC(=O)Nc1ccccc1C(=O)N1CCCCCC1,train,8,0,1,187140
neg,NEG-C018550,O=C(O)CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1,train,15,0,1,91880
neg,NEG-C018551,O=C(O)CCC(=O)c1ccc2oc3ccccc3c2c1,train,5,0,1,117863
neg,NEG-C018552,O=C(O)CCC(C(=O)O)N1C(=O)CSC1=S,train,5,0,1,439281
neg,NEG-C018553,O=C(O)CCC(CP(=O)(O)O)C(=O)O,train,5,0,1,428767
neg,NEG-C018554,O=C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,8,0,1,436769
neg,NEG-C018555,O=C(O)CCC(NC(=O)OCc1ccccc1)C(=O)O,train,3,0,1,44744
neg,NEG-C018556,O=C(O)CCC(Nc1ncnc2ccccc12)C(=O)O,train,5,0,1,40554
neg,NEG-C018557,O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,train,5,0,1,360378
neg,NEG-C018558,O=C(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(Cl)c2)[C@H](O)C[C@@H]1O,train,10,0,1,344052
neg,NEG-C018559,O=C(O)CCC1(c2ccccc2)NC(=O)NC1=O,train,5,0,1,24532
neg,NEG-C018560,O=C(O)CCC1=NS(=O)(=O)c2ccccc2N1,train,5,0,1,648
neg,NEG-C018563,O=C(O)CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1,train,5,0,1,310026
neg,NEG-C018564,O=C(O)CCC1CCCCN1C(=O)NCc1cccc(Cl)c1,train,5,0,1,144776
neg,NEG-C018565,O=C(O)CCC1CCCN(C(=O)CC(F)(F)F)C1,train,5,0,1,17245
neg,NEG-C018566,O=C(O)CCC1CCCN(C(=O)CCc2cccnc2)C1,train,5,0,1,148192
neg,NEG-C018567,O=C(O)CCC1CCCN(C(=O)CCn2cncn2)C1,train,5,0,1,51571
neg,NEG-C018568,O=C(O)CCC1CCCN(C(=O)CCn2nnc3ccccc3c2=O)C1,train,5,0,1,226010
neg,NEG-C018569,O=C(O)CCC1CCCN(C(=O)CNC(=O)c2cccs2)C1,train,5,0,1,105998
neg,NEG-C018570,O=C(O)CCC1CCCN(C(=O)Nc2cncc(F)c2)C1,train,5,0,1,71251
neg,NEG-C018571,O=C(O)CCC1CCCN(C(=O)c2cccnc2)C1,train,5,0,1,71551
neg,NEG-C018572,O=C(O)CCC1CCCN(S(=O)(=O)CCC2CCC2)C1,train,8,0,1,79697
neg,NEG-C018573,O=C(O)CCC1CCCN1S(=O)(=O)c1cc(F)ccc1Cl,train,8,0,1,42875
neg,NEG-C018574,O=C(O)CCC1CCN(C(=O)CCc2cccs2)CC1,train,5,0,1,109424
neg,NEG-C018575,O=C(O)CCC1CCN(C(=O)NC2CCCC2)C1,train,5,0,1,52700
neg,NEG-C018576,O=C(O)CCC1CCN(C(=O)c2cn[nH]c2)CC1,train,7,0,1,30269
neg,NEG-C018579,O=C(O)CCCC(=O)Nc1ccc(CN2CCOCC2)cc1,train,8,0,1,148643
neg,NEG-C018580,O=C(O)CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1,train,8,0,1,143067
neg,NEG-C018581,O=C(O)CCCCC(=O)O,train,12,0,1,428582
neg,NEG-C018582,O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1,train,5,0,1,343764
neg,NEG-C018583,O=C(O)CCCCCC(=O)N/N=C/c1ccccc1C(=O)O,train,5,0,1,99701
neg,NEG-C018584,O=C(O)CCCCCC(=O)O,train,8,0,1,431789
neg,NEG-C018585,O=C(O)CCCCCCC(=O)O,train,13,0,1,436200
neg,NEG-C018586,O=C(O)CCCCCCCC(=O)CCC(=O)O,train,5,0,1,32883
neg,NEG-C018588,O=C(O)CCCCCCCC(O)C(O)C(=O)O,train,8,0,1,19219
neg,NEG-C018589,O=C(O)CCCCCCCCC(=O)O,train,13,0,1,5929
neg,NEG-C018592,O=C(O)CCCCCCCCCCCC(=O)O,train,5,0,1,53739
neg,NEG-C018593,O=C(O)CCCCCCCCCCCCC(=O)O,train,6,0,1,79947
neg,NEG-C018595,O=C(O)CCCCCCCCCCCCCCCCC(=O)O,train,4,0,1,238394
neg,NEG-C018596,O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2,train,8,0,1,361242
neg,NEG-C018597,O=C(O)CCCCCCCCCCCNC(=O)NC1CCCCC1,train,8,0,1,273305
neg,NEG-C018599,O=C(O)CCCCCCCCCO,train,3,0,1,6111
neg,NEG-C018600,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,train,8,0,1,490656
neg,NEG-C018601,O=C(O)CCCCCCCNC(=O)c1ccccc1O,train,8,0,1,109489
neg,NEG-C018605,O=C(O)CCCCNC(=O)COc1ccc(Cl)c2cccnc12,train,5,0,1,129573
neg,NEG-C018606,O=C(O)CCCCNC(=O)c1cc(F)ccc1F,train,8,0,1,25211
neg,NEG-C018607,O=C(O)CCCCNC(=O)c1ccc(-c2ccn[nH]2)cc1,train,8,0,1,96639
neg,NEG-C018608,O=C(O)CCCCNC(=O)c1ccc2nccnc2c1,train,8,0,1,454114
neg,NEG-C018609,O=C(O)CCCCNC(=O)c1occc1-c1ccccc1,train,8,0,1,132717
neg,NEG-C018610,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,train,13,0,1,503240
neg,NEG-C018611,O=C(O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O,train,8,0,1,5312
neg,NEG-C018613,O=C(O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3,train,8,0,1,392424
neg,NEG-C018615,O=C(O)CCCNc1nc2ccccc2o1,train,5,0,1,13181
neg,NEG-C018616,O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1,train,8,0,1,239911
neg,NEG-C018617,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,train,1,0,1,72918
neg,NEG-C018619,O=C(O)CCN(C(=O)c1cccc2scnc12)C1CCOCC1,train,5,0,1,135067
neg,NEG-C018620,O=C(O)CCN(C(=O)c1nccc2cccnc12)C1CCOCC1,train,5,0,1,176254
neg,NEG-C018621,O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1,train,8,0,1,517914
neg,NEG-C018622,O=C(O)CCN(CC1CCCO1)C(=O)C1CCCOC1,train,5,0,1,78981
neg,NEG-C018623,O=C(O)CCN(CC1CCCO1)C(=O)C1CCc2cc(F)ccc21,train,8,0,1,224229
neg,NEG-C018624,O=C(O)CCN(CC1CCCO1)C(=O)c1ccc2[nH]ncc2c1,train,8,0,1,139063
neg,NEG-C018627,O=C(O)CCN(Cc1ccccc1)C(=O)C1CCOCC1,train,8,0,1,147283
neg,NEG-C018628,O=C(O)CCN(Cc1ccccc1)C(=O)c1ccnnc1,train,8,0,1,90685
neg,NEG-C018630,O=C(O)CCN1C(=O)COc2ccccc21,train,5,0,1,12296
neg,NEG-C018631,O=C(O)CCN1C(=O)CSc2ccccc21,train,5,0,1,12248
neg,NEG-C018633,O=C(O)CCN1CCN(C(=O)c2cccc3ccccc23)CC1,train,5,0,1,217303
neg,NEG-C018634,O=C(O)CCN1Cc2ccccc2C1=O,train,5,0,1,12008
neg,NEG-C018636,O=C(O)CCNC(=O)C1Cc2cc(Cl)ccc2O1,train,5,0,1,23540
neg,NEG-C018639,O=C(O)CCNC(=O)c1cc2ccccc2c(=O)[nH]1,train,8,0,1,38669
neg,NEG-C018640,O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,train,8,0,1,162413
neg,NEG-C018641,O=C(O)CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)o2)cc1,train,8,0,1,85265
neg,NEG-C018643,O=C(O)CCNC(=O)c1cccc(-n2ccnc2)c1,train,7,0,1,40359
neg,NEG-C018644,O=C(O)CCNC(=O)c1cccc(OC(F)F)c1,train,8,0,1,11326
neg,NEG-C018646,O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1,train,5,0,1,336518
neg,NEG-C018647,O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1,train,8,0,1,336510
neg,NEG-C018648,O=C(O)CCS(=O)(=O)N1CCOCC1,train,8,0,1,431906
neg,NEG-C018649,O=C(O)CCS(=O)(=O)O,train,2,0,1,419389
neg,NEG-C018651,O=C(O)CCSc1nc2ccccc2n1C1CCCCC1,train,3,0,1,142228
neg,NEG-C018652,O=C(O)CCSc1nnc(-c2ccc3ccccc3c2)o1,train,5,0,1,84053
neg,NEG-C018653,O=C(O)CCSc1nnc(-c2cccc3ccccc23)o1,train,10,0,1,84043
neg,NEG-C018654,O=C(O)CC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,train,5,0,1,94375
neg,NEG-C018655,O=C(O)CC[C@H](NC(=O)Cn1cnc2ccccc2c1=O)C(=O)O,train,5,0,1,90972
neg,NEG-C018656,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,train,5,0,1,509627
neg,NEG-C018657,O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)O,train,5,0,1,44739
neg,NEG-C018658,O=C(O)CC[C@H](O)C(=O)O,train,5,0,1,557261
neg,NEG-C018659,O=C(O)CC[N+](=O)[O-],train,4,0,1,419359
neg,NEG-C018661,O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1,train,5,0,1,553294
neg,NEG-C018662,O=C(O)CCc1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,181942
neg,NEG-C018663,O=C(O)CCc1cc2ccoc2cc1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,343751
neg,NEG-C018664,O=C(O)CCc1ccc(=O)[nH]c1,train,8,0,1,438929
neg,NEG-C018665,O=C(O)CCc1ccc(C(F)(F)F)cc1,train,8,0,1,9031
neg,NEG-C018666,O=C(O)CCc1ccc(F)c(F)c1,train,5,0,1,445149
neg,NEG-C018667,O=C(O)CCc1ccc(NC(=O)c2cc(C3CC3)on2)cc1,train,5,0,1,127464
neg,NEG-C018668,O=C(O)CCc1ccc(O)c(O)c1,train,10,0,1,439790
neg,NEG-C018669,O=C(O)CCc1ccc(O)cc1O,train,5,0,1,439828
neg,NEG-C018670,O=C(O)CCc1ccc2ccccc2c1O,train,8,0,1,39042
neg,NEG-C018672,O=C(O)CCc1cccc(O)c1,train,5,0,1,439755
neg,NEG-C018674,O=C(O)CCc1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,train,5,0,1,514523
neg,NEG-C018675,O=C(O)CCc1cccc2c1B(O)OC2,train,5,0,1,1058
neg,NEG-C018676,O=C(O)CCc1cncc(F)c1,train,5,0,1,502293
neg,NEG-C018677,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,train,5,0,1,202652
neg,NEG-C018679,O=C(O)CCc1nc2c(Cl)cccc2[nH]1,train,5,0,1,8833
neg,NEG-C018680,O=C(O)CCc1nc2c(F)cccc2[nH]1,train,8,0,1,503411
neg,NEG-C018682,O=C(O)CCc1nc2cc(Cl)ccc2s1,train,5,0,1,447531
neg,NEG-C018683,O=C(O)CCc1nc2ccccc2[nH]1,train,10,0,1,305
neg,NEG-C018685,O=C(O)CCc1nc2ccccc2o1,train,3,0,1,9768
neg,NEG-C018686,O=C(O)CCc1nccc2c1[nH]c1ccccc12,train,5,0,1,509048
neg,NEG-C018687,O=C(O)CCn1c(=O)oc2cc(Cl)ccc21,train,5,0,1,7738
neg,NEG-C018689,O=C(O)CCn1c(O)c(C2=c3cc(Cl)ccc3=NC2=O)sc1=S,train,8,0,1,80579
neg,NEG-C018690,O=C(O)CCn1c(SCCc2ccccc2)nc2ccccc21,train,8,0,1,209961
neg,NEG-C018691,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2,train,13,0,1,486719
neg,NEG-C018693,O=C(O)CCn1cc(Cl)cn1,train,5,0,1,430047
neg,NEG-C018695,O=C(O)CCn1ccc2ccc(Cl)cc21,train,5,0,1,10263
neg,NEG-C018696,O=C(O)CCn1ccc2ccc(F)cc21,train,5,0,1,10477
neg,NEG-C018697,O=C(O)CCn1ccc2ccccc21,train,5,0,1,447834
neg,NEG-C018698,O=C(O)CCn1ccccc1=O,train,5,0,1,438982
neg,NEG-C018700,O=C(O)CCn1ccnn1,train,5,0,1,427671
neg,NEG-C018701,O=C(O)CCn1cnc2cc(F)c(F)cc21,train,8,0,1,7756
neg,NEG-C018703,O=C(O)CCn1cnc2ccccc2c1=O,train,5,0,1,10642
neg,NEG-C018704,O=C(O)CCn1cnc2ccsc2c1=O,train,5,0,1,445803
neg,NEG-C018705,O=C(O)CCn1cncn1,train,4,0,1,427694
neg,NEG-C018706,O=C(O)CCn1ncc(=O)c2ccccc21,train,5,0,1,10629
neg,NEG-C018707,O=C(O)CN(C(=O)C1CCCC(C(F)(F)F)C1)C1CC1,train,16,0,1,48642
neg,NEG-C018710,O=C(O)CN(CC1CC1)C(=O)Cc1ccc(Cl)cc1,train,5,0,1,65512
neg,NEG-C018713,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,train,5,0,1,78580
neg,NEG-C018714,O=C(O)CN(CCc1ccccc1)C(=O)C1CC2C=CC1C2,train,5,0,1,222737
neg,NEG-C018715,O=C(O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccnnc1,train,5,0,1,57355
neg,NEG-C018717,O=C(O)CN1C(=O)C(Cc2ccc(Cl)cc2)c2ccccc21,train,5,0,1,159023
neg,NEG-C018718,O=C(O)CN1C(=O)CCCc2ccccc21,train,5,0,1,25763
neg,NEG-C018719,O=C(O)CN1C(=O)CCCc2sccc21,train,8,0,1,2150
neg,NEG-C018720,O=C(O)CN1C(=O)CSc2ccccc21,train,5,0,1,9862
neg,NEG-C018721,O=C(O)CN1C(=O)Cc2cc(F)ccc21,train,5,0,1,7939
neg,NEG-C018723,O=C(O)CN1C(=O)NC2(CCN(Cc3ccccc3)CC2)C1=O,train,5,0,1,139167
neg,NEG-C018724,O=C(O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O,train,8,0,1,2194
neg,NEG-C018725,O=C(O)CN1C(=O)c2ccncc2C1=O,train,5,0,1,444332
neg,NEG-C018726,O=C(O)CN1CC(C(F)(F)F)CCC1=O,train,8,0,1,434796
neg,NEG-C018727,O=C(O)CN1CCC(NS(=O)(=O)c2cc(F)cc(Cl)c2)CC1,train,8,0,1,44872
neg,NEG-C018729,O=C(O)CN1CCCCS1(=O)=O,train,8,0,1,428739
neg,NEG-C018730,O=C(O)CN1CCCS1(=O)=O,train,5,0,1,427969
neg,NEG-C018733,O=C(O)CNC(=O)/C=C/c1ccccc1,train,5,0,1,12228
neg,NEG-C018734,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,train,7,0,1,452684
neg,NEG-C018735,O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccc(Cl)cc3)nc2)C1=O,train,8,0,1,277229
neg,NEG-C018737,O=C(O)CNC(=O)C1CCC1,train,8,0,1,431427
neg,NEG-C018739,O=C(O)CNC(=O)C1CCCCC1,train,6,0,1,442907
neg,NEG-C018741,O=C(O)CNC(=O)CC1S/C(=N\N=C\c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O,train,8,0,1,330764
neg,NEG-C018742,O=C(O)CNC(=O)CCc1ccccc1,train,5,0,1,15017
neg,NEG-C018746,O=C(O)CNC(=O)Cc1ccc(O)cc1,train,5,0,1,2235
neg,NEG-C018747,O=C(O)CNC(=O)Cc1ccccc1,train,4,0,1,2107
neg,NEG-C018748,O=C(O)CNC(=O)N1CCc2ccccc2C1,train,8,0,1,449902
neg,NEG-C018750,O=C(O)CNC(=O)Nc1cccc(Cl)c1,train,8,0,1,446024
neg,NEG-C018751,O=C(O)CNC(=O)Nc1ccccc1,train,5,0,1,439492
neg,NEG-C018756,O=C(O)CNC(=O)c1c(F)cccc1Cl,train,8,0,1,444491
neg,NEG-C018758,O=C(O)CNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O,train,8,0,1,241749
neg,NEG-C018760,O=C(O)CNC(=O)c1cc(F)cc(F)c1,train,8,0,1,444546
neg,NEG-C018761,O=C(O)CNC(=O)c1cc2c(s1)CCC2,train,8,0,1,2158
neg,NEG-C018762,O=C(O)CNC(=O)c1cc2c(s1)CCCC2,train,8,0,1,15035
neg,NEG-C018763,O=C(O)CNC(=O)c1ccc(Cl)cc1,train,8,0,1,445108
neg,NEG-C018764,O=C(O)CNC(=O)c1ccc(F)c(F)c1,train,8,0,1,444567
neg,NEG-C018765,O=C(O)CNC(=O)c1ccc(F)cc1,train,8,0,1,559964
neg,NEG-C018766,O=C(O)CNC(=O)c1ccc(F)cc1F,train,8,0,1,444559
neg,NEG-C018767,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,train,8,0,1,517753
neg,NEG-C018769,O=C(O)CNC(=O)c1ccc2sccc2c1,train,8,0,1,21352
neg,NEG-C018770,O=C(O)CNC(=O)c1cccc(Cl)c1,train,5,0,1,445082
neg,NEG-C018772,O=C(O)CNC(=O)c1cccc(O)c1,train,5,0,1,446646
neg,NEG-C018773,O=C(O)CNC(=O)c1ccccc1,train,29,0,1,446527
neg,NEG-C018774,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,train,8,0,1,503364
neg,NEG-C018775,O=C(O)CNC(=O)c1ccccc1F,train,5,0,1,559946
neg,NEG-C018778,O=C(O)CNC(=O)c1cscn1,train,5,0,1,557588
neg,NEG-C018781,O=C(O)CNC(=O)c1sc2ccccc2c1Cl,train,8,0,1,19839
neg,NEG-C018784,O=C(O)CNS(=O)(=O)c1ccc(F)cc1Cl,train,8,0,1,437823
neg,NEG-C018785,O=C(O)CNc1ccc(C(F)(F)F)cn1,train,5,0,1,437866
neg,NEG-C018786,O=C(O)CNc1ccc(Cl)cc1,train,6,0,1,438230
neg,NEG-C018787,O=C(O)CNc1cccc(C(F)(F)F)c1,train,8,0,1,559912
neg,NEG-C018788,O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1,train,5,0,1,351596
neg,NEG-C018790,O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,train,5,0,1,456260
neg,NEG-C018791,O=C(O)CNc1ccccc1C(F)(F)F,train,8,0,1,559904
neg,NEG-C018793,O=C(O)CNc1nc(C(F)(F)F)nc2ccccc12,train,8,0,1,19923
neg,NEG-C018794,O=C(O)CNc1nc2ccccc2s1,train,8,0,1,445524
neg,NEG-C018797,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,train,5,0,1,461151
neg,NEG-C018799,O=C(O)COC1CCN(S(=O)(=O)c2ccoc2)CC1,train,5,0,1,17012
neg,NEG-C018801,O=C(O)COCCCCCCCCCOCC(=O)O,train,8,0,1,53767
neg,NEG-C018802,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,train,7,0,1,319303
neg,NEG-C018803,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,train,5,0,1,319329
neg,NEG-C018804,O=C(O)CONS(=O)(=O)c1ccc2c(c1)OCCO2,train,8,0,1,2263
neg,NEG-C018805,O=C(O)COc1ccc(C(=O)N2CC=CCC2)cc1,train,5,0,1,64932
neg,NEG-C018806,O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,train,5,0,1,54216
neg,NEG-C018808,O=C(O)COc1ccc(NC(=O)CC2CCS(=O)(=O)C2)cc1Cl,train,8,0,1,65626
neg,NEG-C018809,O=C(O)COc1ccc(NC(=O)c2ccnnc2)c2ccccc12,train,5,0,1,158058
neg,NEG-C018811,O=C(O)COc1ccc2ccc(=O)oc2c1,train,5,0,1,20310
neg,NEG-C018812,O=C(O)COc1ccc2ccccc2c1,train,5,0,1,22069
neg,NEG-C018813,O=C(O)COc1cccc(C(=O)N2CCCC3(CCOCC3)C2)c1,train,8,0,1,229955
neg,NEG-C018814,O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1,train,8,0,1,364106
neg,NEG-C018815,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,8,0,1,456598
neg,NEG-C018816,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,train,5,0,1,546772
neg,NEG-C018818,O=C(O)CP(=O)(O)O,train,5,0,1,404825
neg,NEG-C018819,O=C(O)CS(=O)(=O)CCN1CCN(c2ccc(F)cc2)CC1,train,5,0,1,73265
neg,NEG-C018820,O=C(O)CS(=O)(=O)c1ccc(OCc2cccc(-c3ccccc3Cl)c2)cc1,train,5,0,1,304034
neg,NEG-C018822,O=C(O)CSc1ccc(Br)c2cccc(Cl)c12,train,2,0,1,34479
neg,NEG-C018823,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,train,5,0,1,506627
neg,NEG-C018825,O=C(O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1,train,8,0,1,117373
neg,NEG-C018827,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,train,5,0,1,504897
neg,NEG-C018828,O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12,train,23,0,1,158428
neg,NEG-C018829,O=C(O)CSc1nnc(COc2ccc(Cl)cc2Cl)o1,train,5,0,1,19785
neg,NEG-C018833,O=C(O)C[C@@H]1C(=O)O[C@H]2[C@H](OC(=O)c3cc(O)c(O)c(O)c3)[C@@H](OC(=O)c3cc(O)c(O)c4c3[C@H]1[C@@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O[C@@H]2COC(=O)c1cc(O)c(O)c(O)c1,train,5,0,1,419981
neg,NEG-C018834,O=C(O)C[C@@H]1CCCC[C@H]1O,train,4,0,1,436171
neg,NEG-C018835,O=C(O)C[C@@H]1CC[C@H](NC(=O)Cc2cccs2)B(O)O1,train,10,0,1,28732
neg,NEG-C018836,O=C(O)C[C@@H]1CCn2c1c(Sc1ccc(Cl)cc1)c1ccc(F)cc12,train,8,0,1,239845
neg,NEG-C018838,O=C(O)C[C@@]1(O)C[C@@H](CCCCCCc2ccc(Cl)cc2Cl)OC1=O,train,8,0,1,223285
neg,NEG-C018840,O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21,train,5,0,1,546921
neg,NEG-C018841,O=C(O)C[C@H](NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,train,5,0,1,348859
neg,NEG-C018842,O=C(O)C[C@H](NC(=O)CP(=O)(O)O)C(=O)O,train,5,0,1,428557
neg,NEG-C018843,O=C(O)C[C@H](NC(=O)Cc1ccccc1)c1cccc(F)c1,train,8,0,1,164440
neg,NEG-C018844,O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O,train,5,0,1,26079
neg,NEG-C018845,O=C(O)C[C@H](O)C(=O)O,train,5,0,1,424750
neg,NEG-C018846,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,train,13,0,1,494866
neg,NEG-C018847,O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCO,train,5,0,1,31890
neg,NEG-C018848,O=C(O)C[C@H]1CCC(=O)[C@@H]1C/C=C\CCOC1OC(CO)C(O)C(O)C1O,train,5,0,1,237228
neg,NEG-C018853,O=C(O)Cc1c[nH]c2cc(Cl)ccc12,train,3,0,1,7721
neg,NEG-C018854,O=C(O)Cc1c[nH]c2cc(F)ccc12,train,5,0,1,7916
neg,NEG-C018855,O=C(O)Cc1c[nH]c2ccc(Cl)cc12,train,8,0,1,7705
neg,NEG-C018856,O=C(O)Cc1c[nH]c2ccc(F)cc12,train,5,0,1,7911
neg,NEG-C018857,O=C(O)Cc1c[nH]c2cccc(Cl)c12,train,4,0,1,7700
neg,NEG-C018860,O=C(O)Cc1cc(C(F)(F)F)co1,train,5,0,1,501368
neg,NEG-C018861,O=C(O)Cc1cc(C(F)(F)F)n[nH]1,train,8,0,1,429624
neg,NEG-C018863,O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,train,9,0,1,80756
neg,NEG-C018864,O=C(O)Cc1cc(O)ccc1O,train,5,0,1,438639
neg,NEG-C018866,O=C(O)Cc1cc2cc(Cl)ccc2[nH]1,train,5,0,1,7682
neg,NEG-C018871,O=C(O)Cc1ccc(F)c(F)c1,train,5,0,1,502259
neg,NEG-C018872,O=C(O)Cc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1,train,5,0,1,83108
neg,NEG-C018873,O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1,train,5,0,1,532817
neg,NEG-C018876,O=C(O)Cc1ccc2[nH]c(=O)[nH]c2c1,train,8,0,1,445662
neg,NEG-C018877,O=C(O)Cc1ccc2c(c1)OC(F)(F)O2,train,5,0,1,444046
neg,NEG-C018879,O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Br)cc4)c(F)c3)nc2c1,train,5,0,1,361497
neg,NEG-C018880,O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1,train,8,0,1,422858
neg,NEG-C018881,O=C(O)Cc1cccc(C(=O)Nc2ncc(CC3CCCO3)s2)c1,train,4,0,1,171731
neg,NEG-C018882,O=C(O)Cc1cccc(C(F)(F)F)c1,train,4,0,1,444590
neg,NEG-C018883,O=C(O)Cc1cccc(OC(F)(F)F)c1,train,8,0,1,444607
neg,NEG-C018884,O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1,train,8,0,1,412363
neg,NEG-C018885,O=C(O)Cc1cccc(S(=O)(=O)N2CCC(C3CCCC3)C2)c1,train,5,0,1,526287
neg,NEG-C018888,O=C(O)Cc1cn(C2OCC(O)C(O)C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12,train,7,0,1,323665
neg,NEG-C018889,O=C(O)Cc1cn([C@@H]2OC[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12,train,5,0,1,396209
neg,NEG-C018891,O=C(O)Cc1cnn(-c2ccccc2)c1,train,4,0,1,503522
neg,NEG-C018892,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,train,5,0,1,448617
neg,NEG-C018893,O=C(O)Cc1coc(-c2ccc(F)c(F)c2)n1,train,5,0,1,19622
neg,NEG-C018895,O=C(O)Cc1coc2cc(F)ccc12,train,5,0,1,503328
neg,NEG-C018897,O=C(O)Cc1csc(-c2ccc(O)cc2)n1,train,5,0,1,21347
neg,NEG-C018899,O=C(O)Cc1n[nH]c(=O)c2ccccc12,train,2,0,1,8385
neg,NEG-C018900,O=C(O)Cc1n[nH]c2c1CCCC2,train,5,0,1,440938
neg,NEG-C018901,O=C(O)Cc1nc(C(F)(F)F)cs1,train,5,0,1,429436
neg,NEG-C018902,O=C(O)Cc1noc2ccc(F)cc12,train,3,0,1,444197
neg,NEG-C018903,O=C(O)Cc1noc2ccccc12,train,4,0,1,444900
neg,NEG-C018905,O=C(O)Cn1c(=O)[nH]c2ccccc21,train,8,0,1,445683
neg,NEG-C018906,O=C(O)Cn1c(=O)cnc2ccccc21,train,5,0,1,8365
neg,NEG-C018907,O=C(O)Cn1c(=O)oc2ccc(Cl)cc21,train,8,0,1,444022
neg,NEG-C018909,O=C(O)Cn1c(SCCOc2cccc3ccccc23)nc2ccccc21,train,8,0,1,305478
neg,NEG-C018911,O=C(O)Cn1c2ccccc2c(=O)c2ccccc21,train,5,0,1,82972
neg,NEG-C018912,O=C(O)Cn1cc(-c2ccccc2)nn1,train,8,0,1,9263
neg,NEG-C018913,O=C(O)Cn1cc(C(=O)N2CCC(OCc3ccccc3)C2)nn1,train,8,0,1,135989
neg,NEG-C018914,O=C(O)Cn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)nn1,train,8,0,1,92332
neg,NEG-C018915,O=C(O)Cn1cc(C(=O)Nc2ccc(Cl)c(F)c2)nn1,train,5,0,1,19821
neg,NEG-C018916,O=C(O)Cn1cc(C(F)(F)F)ccc1=O,train,8,0,1,437329
neg,NEG-C018917,O=C(O)Cn1cc(CCN2CCCC2c2cccc(Cl)c2)nn1,train,5,0,1,136998
neg,NEG-C018918,O=C(O)Cn1cc(Cl)c(C(F)(F)F)n1,train,8,0,1,429420
neg,NEG-C018919,O=C(O)Cn1cc(Cl)cn1,train,4,0,1,557174
neg,NEG-C018920,O=C(O)Cn1cc(NC(=O)C2CC(=O)N(C3CCCC3)C2)cn1,train,8,0,1,106794
neg,NEG-C018921,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1,train,8,0,1,450152
neg,NEG-C018925,O=C(O)Cn1ccc(C(F)(F)F)n1,train,8,0,1,429611
neg,NEG-C018926,O=C(O)Cn1ccc(C(F)F)n1,train,8,0,1,429779
neg,NEG-C018927,O=C(O)Cn1ccc(C2CC2)n1,train,4,0,1,434854
neg,NEG-C018928,O=C(O)Cn1ccc(NC(=O)c2ccc3c(c2)CCO3)n1,train,5,0,1,59593
neg,NEG-C018929,O=C(O)Cn1ccc(NC(=O)c2cnn(C3CCCCC3)c2)n1,train,8,0,1,103992
neg,NEG-C018930,O=C(O)Cn1ccc2cc(NC(=O)C3CC3)ccc21,train,5,0,1,61564
neg,NEG-C018931,O=C(O)Cn1ccc2ccc(Cl)cc21,train,4,0,1,7692
neg,NEG-C018932,O=C(O)Cn1ccc2ccc(F)cc21,train,8,0,1,7903
neg,NEG-C018933,O=C(O)Cn1ccc2ccccc21,train,4,0,1,9619
neg,NEG-C018934,O=C(O)Cn1ccc2ccccc2c1=O,train,5,0,1,21045
neg,NEG-C018935,O=C(O)Cn1ccccc1=O,train,5,0,1,433323
neg,NEG-C018936,O=C(O)Cn1cccn1,train,3,0,1,557184
neg,NEG-C018937,O=C(O)Cn1cccnc1=O,train,5,0,1,429848
neg,NEG-C018939,O=C(O)Cn1cnc(-c2ccccc2)n1,train,8,0,1,9239
neg,NEG-C018940,O=C(O)Cn1cnc2c(NC(=O)OC(c3ccccc3)c3ccccc3)ncnc21,train,13,0,1,304435
neg,NEG-C018942,O=C(O)Cn1cnc2ccccc21,train,5,0,1,445189
neg,NEG-C018943,O=C(O)Cn1cnc2ccccc2c1=O,train,5,0,1,8380
neg,NEG-C018945,O=C(O)Cn1cnccc1=O,train,8,0,1,429853
neg,NEG-C018946,O=C(O)Cn1cncn1,train,3,0,1,424651
neg,NEG-C018947,O=C(O)Cn1cnnc1,train,4,0,1,424654
neg,NEG-C018949,O=C(O)Cn1nc(C(F)(F)F)c2c1CCC2,train,8,0,1,446101
neg,NEG-C018951,O=C(O)Cn1nc(C(F)(F)F)c2c1CCOC2,train,8,0,1,502639
neg,NEG-C018952,O=C(O)Cn1nc(C(F)F)c2c1CCC2,train,8,0,1,439371
neg,NEG-C018953,O=C(O)Cn1nc2n(c1=O)CCCCC2,train,3,0,1,441768
neg,NEG-C018954,O=C(O)Cn1ncc2ccccc21,train,5,0,1,445179
neg,NEG-C018956,O=C(O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1,train,7,0,1,412826
neg,NEG-C018957,O=C(O)Cn1nnc2c1CCCC2,train,4,0,1,435296
neg,NEG-C018959,O=C(O)Cn1sc(=O)c2ccccc21,train,5,0,1,444943
neg,NEG-C018960,O=C(O)Cn1sc2ccccc2c1=O,train,5,0,1,444928
neg,NEG-C018961,O=C(O)[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cncc(F)c1,train,8,0,1,59439
neg,NEG-C018962,O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)CC1CCCC1(F)F,train,5,0,1,102219
neg,NEG-C018964,O=C(O)[C@@H](O)CNS(=O)(=O)c1cc(F)ccc1Cl,train,5,0,1,446019
neg,NEG-C018965,O=C(O)[C@@H](O)CNS(=O)(=O)c1cncc(F)c1,train,8,0,1,438785
neg,NEG-C018966,O=C(O)[C@@H](O)Cc1ccc(O)cc1,train,5,0,1,439838
neg,NEG-C018967,O=C(O)[C@@H](O)Cc1ccccc1,train,5,0,1,439737
neg,NEG-C018968,O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O,train,5,0,1,428638
neg,NEG-C018969,O=C(O)[C@@H](O)c1ccccc1,train,4,0,1,438580
neg,NEG-C018971,O=C(O)[C@@H]1CCCCN1C(=O)OCc1ccccc1,train,5,0,1,70397
neg,NEG-C018972,O=C(O)[C@@H]1CCCC[C@@H]1n1cncn1,train,7,0,1,441683
neg,NEG-C018973,O=C(O)[C@@H]1CCCN(C(=O)OCc2ccccc2)C1,train,8,0,1,70431
neg,NEG-C018977,O=C(O)[C@@H]1CCO[C@H]1c1ccc(Cl)c(F)c1,train,8,0,1,10227
neg,NEG-C018980,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,train,8,0,1,447314
neg,NEG-C018981,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)c2ccc(Cl)cc2F)C1,train,5,0,1,24989
neg,NEG-C018982,O=C(O)[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1c1ccc(Cl)cc1,train,8,0,1,163690
neg,NEG-C018984,O=C(O)[C@@H]1CNC[C@H]1c1ccc(F)cc1F,train,8,0,1,11292
neg,NEG-C018986,O=C(O)[C@@H]1C[C@H](F)CN1C(=O)OCc1ccccc1,train,8,0,1,41916
neg,NEG-C018987,O=C(O)[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CS1,train,8,0,1,30980
neg,NEG-C018988,O=C(O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1,train,8,0,1,44689
neg,NEG-C018989,O=C(O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1,train,8,0,1,15341
neg,NEG-C018992,O=C(O)[C@@H]1C[C@H]1c1ccc(OC(F)(F)F)cc1,train,7,0,1,20737
neg,NEG-C018993,O=C(O)[C@@H]1C[C@H]1c1cccc(F)c1F,train,5,0,1,7828
neg,NEG-C018994,O=C(O)[C@@H]1C[C@H]1c1cccc(O)c1,train,8,0,1,804
neg,NEG-C018995,O=C(O)[C@@H]1C[C@H]1c1cnn(-c2ccccc2)c1,train,8,0,1,38465
neg,NEG-C018996,O=C(O)[C@@H]1C[C@]12CCOc1ccc(F)cc12,train,8,0,1,22583
neg,NEG-C018997,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1,train,5,0,1,527228
neg,NEG-C018998,O=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cncc(F)c1,train,8,0,1,85927
neg,NEG-C018999,O=C(O)[C@@H]1Cc2ccccc2O[C@H]1C(F)F,train,8,0,1,10393
neg,NEG-C019000,O=C(O)[C@@H]1Cc2nc[nH]c2CN1,train,5,0,1,434410
neg,NEG-C019001,O=C(O)[C@@H]1[C@H]2CCCN(C2)S1(=O)=O,train,5,0,1,431682
neg,NEG-C019003,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1,train,5,0,1,522136
neg,NEG-C019004,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(F)cc1,train,8,0,1,161971
neg,NEG-C019005,O=C(O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2,train,5,0,1,384415
neg,NEG-C019006,O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O,train,8,0,1,158308
neg,NEG-C019007,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1,train,8,0,1,355014
neg,NEG-C019008,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,train,5,0,1,369034
neg,NEG-C019009,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1,train,8,0,1,353833
neg,NEG-C019010,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1,train,5,0,1,353841
neg,NEG-C019011,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,train,5,0,1,391899
neg,NEG-C019012,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc21,train,5,0,1,210189
neg,NEG-C019013,O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1,train,5,0,1,91640
neg,NEG-C019014,O=C(O)[C@H](Cc1ccccc1)Nc1ncccn1,train,4,0,1,40294
neg,NEG-C019015,O=C(O)[C@H](O)Cc1ccccc1,train,8,0,1,439742
neg,NEG-C019016,O=C(O)[C@H](O)[C@@H](O)CO,train,5,0,1,424866
neg,NEG-C019020,O=C(O)[C@H](O)c1ccccc1,train,8,0,1,438500
neg,NEG-C019021,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21,train,5,0,1,502414
neg,NEG-C019023,O=C(O)[C@H]1CC=C[C@H](NC(=O)[C@H]2C[C@H]3C=C[C@@H]2CC3)C1,train,5,0,1,147118
neg,NEG-C019024,O=C(O)[C@H]1CCCCN1C(=O)OCc1ccccc1,train,5,0,1,70379
neg,NEG-C019026,O=C(O)[C@H]1CCCN(C(=O)CC(c2ccccc2)C(F)(F)F)C1,train,8,0,1,134091
neg,NEG-C019028,O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O,train,5,0,1,152668
neg,NEG-C019030,O=C(O)[C@H]1CCCN1S(=O)(=O)c1ccccc1,train,8,0,1,15214
neg,NEG-C019032,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)C3(F)CCOCC3)CC2)O1,train,8,0,1,152351
neg,NEG-C019033,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1,train,5,0,1,526150
neg,NEG-C019034,O=C(O)[C@H]1CC[C@@H]1C(=O)NCc1c[nH]c(=O)c2ccccc12,train,8,0,1,127469
neg,NEG-C019035,O=C(O)[C@H]1CN(C(=O)CCn2ccnn2)C[C@@H]1c1ccccc1,train,8,0,1,135684
neg,NEG-C019036,O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1,train,4,0,1,209026
neg,NEG-C019037,O=C(O)[C@H]1CSC2(CCCC2)C(=O)N1,train,8,0,1,442264
neg,NEG-C019038,O=C(O)[C@H]1C[C@@H](F)CN1C(=O)OCc1ccccc1,train,8,0,1,41924
neg,NEG-C019040,O=C(O)[C@H]1C[C@@H](O)c2ccccc2O1,train,8,0,1,896
neg,NEG-C019042,O=C(O)[C@H]1C[C@H]2OCC[C@H]2N1C(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2,train,5,0,1,147291
neg,NEG-C019044,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,train,5,0,1,428633
neg,NEG-C019045,O=C(O)[C@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)O[C@H](C(=O)O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,391840
neg,NEG-C019046,O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,train,10,0,1,306000
neg,NEG-C019050,O=C(O)[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,58508
neg,NEG-C019051,O=C(O)[C@H]1O[C@@H](Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,305937
neg,NEG-C019054,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,train,16,0,1,305838
neg,NEG-C019056,O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,train,18,0,1,305867
neg,NEG-C019058,O=C(O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)[C@@H]1CCCO1,train,8,0,1,50732
neg,NEG-C019059,O=C(O)c1[nH]c2ccc(F)cc2c1Cl,train,8,0,1,443769
neg,NEG-C019060,O=C(O)c1[nH]ccc1-c1ccccc1,train,5,0,1,448731
neg,NEG-C019062,O=C(O)c1[nH]ncc1F,train,4,0,1,500175
neg,NEG-C019063,O=C(O)c1c(-c2ccccc2)noc1C1CC1,train,5,0,1,37447
neg,NEG-C019064,O=C(O)c1c(-c2ccccc2OC(F)(F)F)noc1C1CC1,train,13,0,2,55476
neg,NEG-C019066,O=C(O)c1c(C(F)(F)F)nc2ccccn12,train,8,0,1,443848
neg,NEG-C019067,O=C(O)c1c(C(F)(F)F)nc2n1CCCC2,train,8,0,1,446093
neg,NEG-C019068,O=C(O)c1c(C(F)(F)F)noc1C(F)(F)F,train,8,0,1,431110
neg,NEG-C019069,O=C(O)c1c(C(F)F)nc2cnccn12,train,8,0,1,436806
neg,NEG-C019071,O=C(O)c1c(C2CC2)nc2sccn12,train,5,0,1,445552
neg,NEG-C019072,O=C(O)c1c(Cl)cnn1C1CCCC1,train,5,0,1,439897
neg,NEG-C019073,O=C(O)c1c(Cl)oc2ccccc12,train,5,0,1,443814
neg,NEG-C019074,O=C(O)c1c(F)cc(OC(F)F)cc1F,train,5,0,1,436715
neg,NEG-C019077,O=C(O)c1c(F)cccc1OC(F)F,train,5,0,1,436901
neg,NEG-C019078,O=C(O)c1c(I)cc(I)c(O)c1I,train,5,0,1,432226
neg,NEG-C019080,O=C(O)c1c(O)cccc1O,train,8,0,1,433015
neg,NEG-C019081,O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2,train,5,0,1,199450
neg,NEG-C019082,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,train,8,0,1,532616
neg,NEG-C019083,O=C(O)c1c[nH]c(=O)[nH]c1=O,train,5,0,1,427334
neg,NEG-C019085,O=C(O)c1c[nH]c(=O)cn1,train,5,0,1,427324
neg,NEG-C019086,O=C(O)c1c[nH]c(C(F)(F)F)c1,train,8,0,1,500949
neg,NEG-C019087,O=C(O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O,train,8,0,1,19474
neg,NEG-C019090,O=C(O)c1c[nH]c2cc(Br)c(Br)cc12,train,5,0,1,559376
neg,NEG-C019091,O=C(O)c1c[nH]c2cc(Br)ccc12,train,5,0,1,559391
neg,NEG-C019094,O=C(O)c1c[nH]c2cc(F)c(F)cc2c1=O,train,8,0,1,6205
neg,NEG-C019095,O=C(O)c1c[nH]c2cc(O)ccc12,train,5,0,1,444910
neg,NEG-C019096,O=C(O)c1c[nH]c2ccc(Cl)cc2c1=O,train,8,0,1,6354
neg,NEG-C019097,O=C(O)c1c[nH]c2ccc(F)cc12,train,5,0,1,444163
neg,NEG-C019098,O=C(O)c1c[nH]c2cccc(F)c12,train,6,0,1,444176
neg,NEG-C019101,O=C(O)c1c[nH]c2ccncc2c1=O,train,8,0,1,559456
neg,NEG-C019102,O=C(O)c1c[nH]cc(F)c1=O,train,8,0,1,429470
neg,NEG-C019103,O=C(O)c1c[nH]cc1-c1cc(Cl)c2c(c1)OCCO2,train,5,0,1,35974
neg,NEG-C019104,O=C(O)c1c[nH]cc1-c1ccc(F)cc1,train,8,0,1,20019
neg,NEG-C019107,O=C(O)c1cc(-c2c(F)cccc2F)no1,train,8,0,1,6221
neg,NEG-C019108,O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2ccccc12,train,2,0,1,198400
neg,NEG-C019111,O=C(O)c1cc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)ccc1Cl,train,3,0,1,327950
neg,NEG-C019112,O=C(O)c1cc(-c2ccc(F)cc2)n[nH]1,train,8,0,1,6880
neg,NEG-C019113,O=C(O)c1cc(-c2ccc(F)cc2)no1,train,5,0,1,6536
neg,NEG-C019115,O=C(O)c1cc(-c2ccc(O)c(O)c2)c2cc(O)c(O)cc2c1,train,5,0,1,157107
neg,NEG-C019116,O=C(O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12,train,8,0,1,199495
neg,NEG-C019117,O=C(O)c1cc(-c2cccc(F)c2)no1,train,4,0,1,6541
neg,NEG-C019118,O=C(O)c1cc(-c2ccccc2)cc(Br)c1O,train,8,0,1,508680
neg,NEG-C019120,O=C(O)c1cc(-c2ccccc2)nc2ccccc12,train,5,0,1,116736
neg,NEG-C019121,O=C(O)c1cc(-c2ccccc2)no1,train,4,0,1,7339
neg,NEG-C019122,O=C(O)c1cc(-c2ccccc2)ns1,train,5,0,1,7246
neg,NEG-C019123,O=C(O)c1cc(-c2ccccc2Cl)ncn1,train,4,0,1,448553
neg,NEG-C019124,O=C(O)c1cc(-c2ccccc2F)n[nH]1,train,8,0,1,6901
neg,NEG-C019125,O=C(O)c1cc(-c2ccccc2F)no1,train,7,0,1,6545
neg,NEG-C019127,O=C(O)c1cc(-c2ccccn2)nc2ccc(Br)cc12,train,5,0,1,115526
neg,NEG-C019128,O=C(O)c1cc(-c2ccccn2)nc2ccccc12,train,5,0,1,81237
neg,NEG-C019129,O=C(O)c1cc(-c2cccnc2)nc2ccccc12,train,5,0,1,81209
neg,NEG-C019130,O=C(O)c1cc(-c2ccco2)[nH]n1,train,5,0,1,437664
neg,NEG-C019132,O=C(O)c1cc(-c2ccncc2)nc2ccccc12,train,5,0,1,81204
neg,NEG-C019134,O=C(O)c1cc(=O)[nH]c(=O)[nH]1,train,10,0,1,427329
neg,NEG-C019135,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,train,13,0,1,347701
neg,NEG-C019136,O=C(O)c1cc(=O)c2cc(Cl)ccc2o1,train,5,0,1,447391
neg,NEG-C019137,O=C(O)c1cc(=O)c2ccc(Cl)cc2[nH]1,train,9,0,1,6394
neg,NEG-C019139,O=C(O)c1cc(=O)c2ccc(F)cc2o1,train,8,0,1,6271
neg,NEG-C019140,O=C(O)c1cc(=O)c2ccccc2[nH]1,train,14,0,1,7311
neg,NEG-C019141,O=C(O)c1cc(=O)c2ccccc2o1,train,10,0,1,6593
neg,NEG-C019142,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,train,5,0,1,432714
neg,NEG-C019143,O=C(O)c1cc(=O)cc(C(=O)O)o1,train,5,0,1,432366
neg,NEG-C019145,O=C(O)c1cc(Br)c(Br)[nH]1,train,5,0,1,427121
neg,NEG-C019146,O=C(O)c1cc(Br)cc(NCCCn2cccn2)c1,train,8,0,1,40956
neg,NEG-C019147,O=C(O)c1cc(Br)cc(NCCCn2ccnc2)c1,train,5,0,1,40974
neg,NEG-C019148,O=C(O)c1cc(Br)nn1-c1ncccc1Cl,train,10,0,2,559381
neg,NEG-C019149,O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)O,train,16,0,1,412255
neg,NEG-C019150,O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2,train,5,0,1,80075
neg,NEG-C019151,O=C(O)c1cc(C(F)(F)F)c[nH]c1=O,train,8,0,1,432298
neg,NEG-C019153,O=C(O)c1cc(C(F)(F)F)no1,train,8,0,1,427087
neg,NEG-C019155,O=C(O)c1cc(C2CC2)[nH]c(=O)c1,train,5,0,1,446535
neg,NEG-C019156,O=C(O)c1cc(C2CC2)[nH]n1,train,5,0,1,433744
neg,NEG-C019157,O=C(O)c1cc(C2CC2)c(Cl)s1,train,4,0,1,558820
neg,NEG-C019158,O=C(O)c1cc(C2CC2)no1,train,3,0,1,433345
neg,NEG-C019159,O=C(O)c1cc(C2CCCC2)no1,train,8,0,1,440528
neg,NEG-C019162,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1,train,8,0,1,506047
neg,NEG-C019163,O=C(O)c1cc(Cc2ccccc2)[nH]n1,train,5,0,1,503566
neg,NEG-C019165,O=C(O)c1cc(Cl)c(Cl)s1,train,5,0,1,427059
neg,NEG-C019166,O=C(O)c1cc(Cl)cc(NC(=O)C2CC=CC2)c1,train,6,0,1,37894
neg,NEG-C019167,O=C(O)c1cc(Cl)cc(S(=O)(=O)N(CC2CCOC2)C2CC2)c1,train,5,0,1,98579
neg,NEG-C019168,O=C(O)c1cc(Cl)ccc1-n1cncn1,train,8,0,1,559396
neg,NEG-C019170,O=C(O)c1cc(Cl)ccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O,train,5,0,1,348368
neg,NEG-C019171,O=C(O)c1cc(Cl)cs1,train,5,0,1,427144
neg,NEG-C019172,O=C(O)c1cc(Cl)nc(Cl)c1,train,4,0,1,429383
neg,NEG-C019173,O=C(O)c1cc(Cn2cccn2)cs1,train,10,0,1,445514
neg,NEG-C019174,O=C(O)c1cc(F)c(O)c(Cl)c1,train,5,0,1,432231
neg,NEG-C019175,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1,train,5,0,1,497687
neg,NEG-C019178,O=C(O)c1cc(F)cc(Cl)c1O,train,8,0,1,432236
neg,NEG-C019179,O=C(O)c1cc(F)cc(N2CCC(n3cccn3)CC2)c1,train,5,0,1,92836
neg,NEG-C019183,O=C(O)c1cc(F)cc2c1CN(S(=O)(=O)N1CCc3ccccc3C1)CC2,train,8,0,1,533310
neg,NEG-C019184,O=C(O)c1cc(F)cc2ccncc12,train,5,0,1,447419
neg,NEG-C019185,O=C(O)c1cc(F)ccc1-c1ccoc1,train,8,0,1,19688
neg,NEG-C019186,O=C(O)c1cc(F)ccc1-n1cccn1,train,5,0,1,6875
neg,NEG-C019187,O=C(O)c1cc(F)ccc1-n1ccnc1,train,5,0,1,6909
neg,NEG-C019188,O=C(O)c1cc(F)ccc1NS(=O)(=O)c1c[nH]c2ncccc12,train,8,0,1,55536
neg,NEG-C019189,O=C(O)c1cc(F)cs1,train,5,0,1,427201
neg,NEG-C019190,O=C(O)c1cc(I)ccc1NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1,train,5,0,1,349885
neg,NEG-C019191,O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O,train,5,0,1,486127
neg,NEG-C019192,O=C(O)c1cc(N2C(=O)C3C4C=CC(CC4)C3C2=O)ccc1Cl,train,5,0,1,159041
neg,NEG-C019193,O=C(O)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1,train,8,0,1,21814
neg,NEG-C019195,O=C(O)c1cc(N2CCCC2=O)ccc1F,train,5,0,1,10490
neg,NEG-C019196,O=C(O)c1cc(N2CCNC2=O)c(F)cc1F,train,5,0,1,7800
neg,NEG-C019200,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,train,16,0,1,200848
neg,NEG-C019201,O=C(O)c1cc(NC(=O)C2CC(F)(F)C2)ccc1O,train,8,0,1,22465
neg,NEG-C019203,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl,train,2,0,1,512086
neg,NEG-C019204,O=C(O)c1cc(Nc2ccc(F)cc2)c2cccc(Cl)c2n1,train,5,0,1,115852
neg,NEG-C019205,O=C(O)c1cc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2C(=O)O)n1,train,8,0,1,239610
neg,NEG-C019207,O=C(O)c1cc(O)c(O)c(O)c1,train,23,0,1,433063
neg,NEG-C019209,O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O,train,5,0,1,460506
neg,NEG-C019210,O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,train,5,0,1,115500
neg,NEG-C019212,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,train,8,0,1,305929
neg,NEG-C019213,O=C(O)c1cc(O)c2c(c1)[C@H]([C@@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,train,6,0,1,556021
neg,NEG-C019214,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,train,5,0,1,499651
neg,NEG-C019215,O=C(O)c1cc(O)c2c(c1)[C@H]([C@H]1c3cc(CO)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O,train,8,0,1,556013
neg,NEG-C019217,O=C(O)c1cc(O)c2ccoc2c1,train,3,0,1,559539
neg,NEG-C019219,O=C(O)c1cc(O)c2sccc2c1,train,5,0,1,444412
neg,NEG-C019220,O=C(O)c1cc(O)cc(C(F)(F)F)c1,train,8,0,1,436906
neg,NEG-C019223,O=C(O)c1cc(O)ccc1C(F)(F)F,train,8,0,1,436914
neg,NEG-C019224,O=C(O)c1cc(O)ccc1O,train,5,0,1,433041
neg,NEG-C019225,O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O,train,1,0,1,468249
neg,NEG-C019226,O=C(O)c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,5,0,1,46320
neg,NEG-C019227,O=C(O)c1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc2c1O,train,5,0,1,341628
neg,NEG-C019230,O=C(O)c1cc(S(=O)(=O)N2CCCC2)cs1,train,16,0,1,440767
neg,NEG-C019232,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)sc1Cl,train,5,0,1,2452
neg,NEG-C019233,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1,train,5,0,1,457293
neg,NEG-C019234,O=C(O)c1cc(S(=O)(=O)N2CCOCC2)cs1,train,8,0,1,440798
neg,NEG-C019235,O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc32)cs1,train,8,0,1,506906
neg,NEG-C019236,O=C(O)c1cc(S(=O)(=O)N2Cc3ccccc3C2)cs1,train,5,0,1,506914
neg,NEG-C019237,O=C(O)c1cc(S(=O)(=O)NC2COc3ccccc32)c[nH]1,train,5,0,1,38712
neg,NEG-C019239,O=C(O)c1cc(S(=O)(=O)Nc2ccccc2)cs1,train,8,0,1,21403
neg,NEG-C019240,O=C(O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-],train,5,0,1,80311
neg,NEG-C019241,O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1,train,8,0,1,127525
neg,NEG-C019245,O=C(O)c1cc2c(F)c(F)ccc2[nH]1,train,8,0,1,443819
neg,NEG-C019246,O=C(O)c1cc2c(F)cc(F)cc2[nH]1,train,8,0,1,443827
neg,NEG-C019247,O=C(O)c1cc2c(F)ccc(F)c2[nH]1,train,8,0,1,443835
neg,NEG-C019248,O=C(O)c1cc2c(F)cccc2[nH]1,train,8,0,1,444168
neg,NEG-C019249,O=C(O)c1cc2c(OC(F)F)cccc2[nH]1,train,8,0,1,503307
neg,NEG-C019250,O=C(O)c1cc2c([nH]1)CCOC2,train,4,0,1,438945
neg,NEG-C019252,O=C(O)c1cc2c([nH]c1=O)CCCCC2,train,8,0,1,14845
neg,NEG-C019254,O=C(O)c1cc2c(nc3ccccn32)s1,train,5,0,1,6552
neg,NEG-C019255,O=C(O)c1cc2cc(Cl)ccc2[nH]1,train,8,0,1,559443
neg,NEG-C019256,O=C(O)c1cc2cc(Cl)sc2[nH]1,train,5,0,1,432275
neg,NEG-C019258,O=C(O)c1cc2cc3c(cc2[nH]1)OCCO3,train,5,0,1,21393
neg,NEG-C019259,O=C(O)c1cc2cc3ccccc3nc2s1,train,5,0,1,34467
neg,NEG-C019261,O=C(O)c1cc2ccc(Cl)cc2[nH]1,train,5,0,1,559433
neg,NEG-C019263,O=C(O)c1cc2ccc(OC(F)F)cc2o1,train,8,0,1,6454
neg,NEG-C019264,O=C(O)c1cc2cccc(F)c2o1,train,5,0,1,443971
neg,NEG-C019266,O=C(O)c1cc2ccccc2[nH]1,train,13,0,1,444814
neg,NEG-C019268,O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,train,43,0,1,347726
neg,NEG-C019269,O=C(O)c1cc2ccccc2cc1N1C(=O)c2ccccc2C1=O,train,12,0,1,238592
neg,NEG-C019272,O=C(O)c1cc2ccncc2s1,train,2,0,1,437020
neg,NEG-C019273,O=C(O)c1cc2ccsc2[nH]1,train,5,0,1,432669
neg,NEG-C019274,O=C(O)c1cc2ccsc2c(=O)[nH]1,train,5,0,1,437172
neg,NEG-C019275,O=C(O)c1cc2nc(C(F)F)ccn2n1,train,8,0,1,436798
neg,NEG-C019276,O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1,train,5,0,1,504944
neg,NEG-C019277,O=C(O)c1cc2nccc(C(F)(F)F)n2n1,train,3,0,1,436689
neg,NEG-C019278,O=C(O)c1cc2nccnc2cc1F,train,5,0,1,443938
neg,NEG-C019279,O=C(O)c1cc2occc2[nH]1,train,3,0,1,432674
neg,NEG-C019280,O=C(O)c1cc2sccc2[nH]1,train,5,0,1,432664
neg,NEG-C019281,O=C(O)c1cc2sccc2n1CC(F)(F)F,train,5,0,1,444101
neg,NEG-C019282,O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1,train,5,0,1,374413
neg,NEG-C019283,O=C(O)c1ccc(-c2ccc(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)o2)cc1,train,10,0,1,328198
neg,NEG-C019284,O=C(O)c1ccc(-c2ccc(C(=O)O)s2)s1,train,5,0,1,6603
neg,NEG-C019285,O=C(O)c1ccc(-c2ccc(Cl)cc2)[nH]c1=O,train,8,0,1,34574
neg,NEG-C019287,O=C(O)c1ccc(-c2ccc(O)cc2)s1,train,10,0,1,504910
neg,NEG-C019288,O=C(O)c1ccc(-c2cccc(Br)c2)cc1,train,8,0,1,453035
neg,NEG-C019289,O=C(O)c1ccc(-c2cccc(O)c2)cc1,train,1,0,1,36297
neg,NEG-C019290,O=C(O)c1ccc(-c2ccccc2)[nH]1,train,5,0,1,448715
neg,NEG-C019291,O=C(O)c1ccc(-c2ccccc2)[nH]c1=O,train,8,0,1,35442
neg,NEG-C019293,O=C(O)c1ccc(-c2cccnc2)[nH]c1=O,train,8,0,1,20184
neg,NEG-C019294,O=C(O)c1ccc(-c2ccco2)[nH]1,train,5,0,1,444905
neg,NEG-C019295,O=C(O)c1ccc(-c2ccco2)[nH]c1=O,train,8,0,1,7502
neg,NEG-C019296,O=C(O)c1ccc(-c2ccn[nH]2)s1,train,5,0,1,558736
neg,NEG-C019297,O=C(O)c1ccc(-c2ccncc2)[nH]c1=O,train,5,0,1,20179
neg,NEG-C019298,O=C(O)c1ccc(-c2ccncc2)c(F)c1,train,5,0,1,34666
neg,NEG-C019299,O=C(O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,train,8,0,2,327954
neg,NEG-C019300,O=C(O)c1ccc(-c2cnc[nH]2)cc1,train,5,0,1,8022
neg,NEG-C019301,O=C(O)c1ccc(-c2cncnc2)cc1F,train,5,0,1,19665
neg,NEG-C019302,O=C(O)c1ccc(-c2cscn2)nc1,train,5,0,1,444308
neg,NEG-C019305,O=C(O)c1ccc(-c2nc3cc(Cl)cc(Cl)c3o2)cc1,train,5,0,1,455728
neg,NEG-C019306,O=C(O)c1ccc(-c2ncn[nH]2)cc1,train,6,0,1,559691
neg,NEG-C019308,O=C(O)c1ccc(-n2[nH]c3c(cnc4c(F)cccc43)c2=O)cc1,train,8,0,1,155732
neg,NEG-C019309,O=C(O)c1ccc(-n2cccn2)c(F)c1,train,8,0,1,6888
neg,NEG-C019310,O=C(O)c1ccc(-n2cccn2)nc1,train,8,0,1,559650
neg,NEG-C019311,O=C(O)c1ccc(-n2ccnn2)cc1,train,5,0,1,559671
neg,NEG-C019316,O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1,train,13,0,1,505186
neg,NEG-C019317,O=C(O)c1ccc(/C=C/S(=O)(=O)Cc2ccc(Cl)cc2)cc1,train,5,0,1,118858
neg,NEG-C019318,O=C(O)c1ccc(/C=C2\SC(=S)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1,train,8,0,1,238711
neg,NEG-C019320,O=C(O)c1ccc(=O)n(-c2ccc(F)cc2)c1,train,5,0,1,34694
neg,NEG-C019321,O=C(O)c1ccc(=O)n(-c2ccc(F)cc2)n1,train,5,0,1,448581
neg,NEG-C019322,O=C(O)c1ccc(=O)n(-c2cccc(Cl)c2)c1,train,8,0,1,34582
neg,NEG-C019324,O=C(O)c1ccc(=O)n(-c2ccccc2)n1,train,5,0,1,20192
neg,NEG-C019325,O=C(O)c1ccc(=O)n(-c2ccccc2F)c1,train,5,0,1,34676
neg,NEG-C019326,O=C(O)c1ccc(=O)n(-c2ccccc2F)n1,train,8,0,1,448573
neg,NEG-C019327,O=C(O)c1ccc(=O)n(Cc2ccccc2Cl)c1,train,5,0,1,35961
neg,NEG-C019328,O=C(O)c1ccc(Br)c(O)c1,train,5,0,1,558184
neg,NEG-C019329,O=C(O)c1ccc(Br)s1,train,10,0,1,427126
neg,NEG-C019330,O=C(O)c1ccc(C(=O)N2CC3CCCCC3C2)o1,train,8,0,1,70304
neg,NEG-C019331,O=C(O)c1ccc(C(=O)N2CCC(NC(=O)C3CCCCC3)CC2)c(F)c1,train,8,0,1,294518
neg,NEG-C019332,O=C(O)c1ccc(C(=O)N2CCCC2CCCO)cc1,train,8,0,1,104764
neg,NEG-C019333,O=C(O)c1ccc(C(=O)N2CCCc3ccccc32)nc1,train,8,0,1,121021
neg,NEG-C019334,O=C(O)c1ccc(C(=O)NC(CC(F)(F)F)c2ccccc2)nc1,train,8,0,1,119005
neg,NEG-C019335,O=C(O)c1ccc(C(=O)NC2CC2)cc1,train,8,0,1,11977
neg,NEG-C019336,O=C(O)c1ccc(C(=O)NC2CCN(C(=O)CCc3ccccc3)CC2)s1,train,8,0,1,287198
neg,NEG-C019337,O=C(O)c1ccc(C(=O)NCC2CCCOC2)s1,train,5,0,1,28468
neg,NEG-C019339,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1,train,8,0,1,536988
neg,NEG-C019342,O=C(O)c1ccc(C(F)(F)F)[nH]1,train,8,0,1,500957
neg,NEG-C019343,O=C(O)c1ccc(C(F)(F)F)[nH]c1=O,train,5,0,1,432293
neg,NEG-C019344,O=C(O)c1ccc(C(F)(F)F)c(O)c1,train,8,0,1,436869
neg,NEG-C019345,O=C(O)c1ccc(C(F)(F)F)cc1,train,8,0,1,502241
neg,NEG-C019348,O=C(O)c1ccc(C(F)F)cc1F,train,5,0,1,502254
neg,NEG-C019349,O=C(O)c1ccc(C(F)F)nc1,train,8,0,1,432394
neg,NEG-C019350,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,train,8,0,1,488588
neg,NEG-C019351,O=C(O)c1ccc(CCNC(=O)C2Cc3ccccc32)cc1,train,5,0,1,208154
neg,NEG-C019352,O=C(O)c1ccc(CCNS(=O)(=O)CC2CCCO2)cc1,train,8,0,1,74809
neg,NEG-C019353,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,train,5,0,1,494659
neg,NEG-C019354,O=C(O)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1,train,8,0,1,41692
neg,NEG-C019355,O=C(O)c1ccc(CNC(=O)C2CC2c2ccc(F)cc2)s1,train,5,0,1,515921
neg,NEG-C019356,O=C(O)c1ccc(CNC(=O)N2CCCC(O)C2)cc1,train,8,0,1,71699
neg,NEG-C019357,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1,train,5,0,1,532794
neg,NEG-C019359,O=C(O)c1ccc(COC(F)(F)F)cc1,train,5,0,1,444623
neg,NEG-C019361,O=C(O)c1ccc(CS(=O)(=O)NC2CCS(=O)(=O)C2)cc1,train,8,0,1,28696
neg,NEG-C019362,O=C(O)c1ccc(CS(=O)(=O)NCCC2CCCO2)cc1,train,5,0,1,74817
neg,NEG-C019363,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,train,5,0,1,552852
neg,NEG-C019364,O=C(O)c1ccc(Cl)c(N2CCCC2=O)c1,train,6,0,1,10276
neg,NEG-C019365,O=C(O)c1ccc(Cl)c(N2CCNC2=O)c1,train,8,0,1,8863
neg,NEG-C019367,O=C(O)c1ccc(Cl)c2c1OCCO2,train,3,0,1,444514
neg,NEG-C019368,O=C(O)c1ccc(Cl)c2ncccc12,train,4,0,1,6309
neg,NEG-C019371,O=C(O)c1ccc(Cl)s1,train,4,0,1,427140
neg,NEG-C019374,O=C(O)c1ccc(Cn2cc(Cl)cn2)s1,train,5,0,1,559611
neg,NEG-C019375,O=C(O)c1ccc(Cn2cccn2)o1,train,5,0,1,445647
neg,NEG-C019376,O=C(O)c1ccc(Cn2cccn2)s1,train,5,0,1,445532
neg,NEG-C019377,O=C(O)c1ccc(F)c(CNS(=O)(=O)c2ccc(F)cc2F)c1,train,8,0,1,55489
neg,NEG-C019378,O=C(O)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,train,8,0,1,54060
neg,NEG-C019379,O=C(O)c1ccc(F)c(NC(=O)[C@@H]2CCCO2)c1,train,5,0,1,449348
neg,NEG-C019380,O=C(O)c1ccc(F)c2c1CN(C(=O)C1CC=CC1)CC2,train,8,0,1,126835
neg,NEG-C019381,O=C(O)c1ccc(F)c2ccncc12,train,3,0,1,447401
neg,NEG-C019385,O=C(O)c1ccc(N2CCC(Oc3ccc(F)cc3)CC2)nc1,train,5,0,1,166836
neg,NEG-C019387,O=C(O)c1ccc(NC(=O)C2CC2)cc1Cl,train,8,0,1,10284
neg,NEG-C019388,O=C(O)c1ccc(NC(=O)C2CC2c2ccc3c(c2)OCCO3)cc1,train,8,0,1,244475
neg,NEG-C019389,O=C(O)c1ccc(NC(=O)C2CC=CC2)cc1Cl,train,8,0,1,37905
neg,NEG-C019390,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,train,8,0,1,530989
neg,NEG-C019391,O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,train,16,0,1,349260
neg,NEG-C019392,O=C(O)c1ccc(NC(=O)c2cccs2)cc1,train,8,0,1,35558
neg,NEG-C019393,O=C(O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1O,train,5,0,1,56164
neg,NEG-C019395,O=C(O)c1ccc(Nc2ccc(C(=O)O)cc2)cc1,train,8,0,1,56900
neg,NEG-C019396,O=C(O)c1ccc(Nc2ccc(C(F)(F)F)cc2)cc1,train,8,0,1,55440
neg,NEG-C019398,O=C(O)c1ccc(Nc2nc(Nc3ccc(O)c(C(=O)O)c3)ncc2F)cc1,train,8,0,1,199096
neg,NEG-C019399,O=C(O)c1ccc(Nc2nc(Nc3cccc(C(=O)O)c3)ncc2F)cc1,train,8,0,1,199083
neg,NEG-C019400,O=C(O)c1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1,train,5,0,1,200819
neg,NEG-C019402,O=C(O)c1ccc(Nc2nccs2)cc1F,train,8,0,1,7053
neg,NEG-C019403,O=C(O)c1ccc(O)c(O)c1,train,5,0,1,433023
neg,NEG-C019406,O=C(O)c1ccc(O)cc1O,train,5,0,1,433010
neg,NEG-C019407,O=C(O)c1ccc(OC(F)(F)F)c(NS(=O)(=O)N2CCC2)c1,train,5,0,1,11379
neg,NEG-C019408,O=C(O)c1ccc(OC(F)F)c(F)c1,train,8,0,1,436877
neg,NEG-C019409,O=C(O)c1ccc(OC2CCOCC2)c(C(F)(F)F)c1,train,8,0,1,40083
neg,NEG-C019410,O=C(O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,5,0,1,46305
neg,NEG-C019411,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1,train,4,0,1,498970
neg,NEG-C019413,O=C(O)c1ccc(OCCNC(=O)C2CCc3ccccc32)cc1,train,16,0,1,250832
neg,NEG-C019415,O=C(O)c1ccc(OCCn2ccnc2)cc1,train,5,0,1,24482
neg,NEG-C019416,O=C(O)c1ccc(Oc2ccccc2F)nc1,train,5,0,1,34681
neg,NEG-C019418,O=C(O)c1ccc(S(=O)(=O)C2CC2)cc1,train,8,0,1,995
neg,NEG-C019419,O=C(O)c1ccc(S(=O)(=O)C2CCC2)cc1,train,8,0,1,504306
neg,NEG-C019422,O=C(O)c1ccc(S(=O)(=O)N2CC(=O)N(CC3CC3)C2)cc1Cl,train,5,0,1,63008
neg,NEG-C019424,O=C(O)c1ccc(S(=O)(=O)N2CCCC2c2ccccc2)s1,train,5,0,1,91764
neg,NEG-C019425,O=C(O)c1ccc(S(=O)(=O)N2CCCC2c2ccsc2)cc1,train,8,0,1,91756
neg,NEG-C019426,O=C(O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,train,8,0,1,28562
neg,NEG-C019427,O=C(O)c1ccc(S(=O)(=O)N2CCOCC2)s1,train,5,0,1,440793
neg,NEG-C019428,O=C(O)c1ccc(S(=O)(=O)NC2CCC(F)(F)C2)c(Cl)c1,train,8,0,1,449228
neg,NEG-C019429,O=C(O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1,train,5,0,1,48157
neg,NEG-C019430,O=C(O)c1ccc(S(=O)(=O)NCC2CCOCC2)cc1,train,8,0,1,48214
neg,NEG-C019431,O=C(O)c1ccc(S(=O)(=O)NCc2cc3ccccc3[nH]2)c(F)c1,train,5,0,1,119182
neg,NEG-C019435,O=C(O)c1ccc2[nH]c(=O)[nH]c2c1,train,5,0,1,437659
neg,NEG-C019437,O=C(O)c1ccc2[nH]ccc2n1,train,5,0,1,437381
neg,NEG-C019440,O=C(O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21,train,5,0,1,302478
neg,NEG-C019446,O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1,train,8,0,1,548611
neg,NEG-C019448,O=C(O)c1ccc2c(c1O)CCCC2O,train,8,0,1,13782
neg,NEG-C019449,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,train,5,0,1,477504
neg,NEG-C019450,O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1,train,5,0,1,496783
neg,NEG-C019451,O=C(O)c1ccc2ccccc2c1O,train,5,0,1,20261
neg,NEG-C019453,O=C(O)c1ccc2ccncc2c1,train,4,0,1,7140
neg,NEG-C019454,O=C(O)c1ccc2cn[nH]c2c1,train,5,0,1,437394
neg,NEG-C019457,O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1,train,22,0,1,455706
neg,NEG-C019458,O=C(O)c1ccc2nc(-c3ccccc3Br)sc2c1,train,5,0,1,455733
neg,NEG-C019461,O=C(O)c1ccc2nc(C(F)(F)F)oc2c1,train,5,0,1,443709
neg,NEG-C019462,O=C(O)c1ccc2nc(C(F)F)[nH]c2c1,train,8,0,1,444030
neg,NEG-C019464,O=C(O)c1ccc2nc(O)cn2c1,train,4,0,1,437641
neg,NEG-C019465,O=C(O)c1ccc2nc[nH]c2c1,train,5,0,1,437438
neg,NEG-C019467,O=C(O)c1ccc2nccn2c1,train,5,0,1,437412
neg,NEG-C019468,O=C(O)c1ccc2nccnc2c1,train,4,0,1,444234
neg,NEG-C019469,O=C(O)c1ccc2nnc(C(F)F)n2c1,train,8,0,1,436790
neg,NEG-C019470,O=C(O)c1ccc2nncn2c1,train,5,0,1,432513
neg,NEG-C019471,O=C(O)c1ccc2nsnc2c1,train,5,0,1,432330
neg,NEG-C019472,O=C(O)c1ccc2oc(=O)[nH]c2c1,train,8,0,1,437209
neg,NEG-C019473,O=C(O)c1ccc[n+]([O-])c1,train,5,0,1,429684
neg,NEG-C019474,O=C(O)c1cccc(-c2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)o2)c1,train,3,0,1,303688
neg,NEG-C019475,O=C(O)c1cccc(-c2ccc(CNCc3cccnc3)o2)c1,train,4,0,1,204117
neg,NEG-C019476,O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1,train,5,0,1,351860
neg,NEG-C019477,O=C(O)c1cccc(-c2cnco2)c1,train,5,0,1,7348
neg,NEG-C019478,O=C(O)c1cccc(-n2cc[nH]c2=O)c1,train,5,0,1,8360
neg,NEG-C019479,O=C(O)c1cccc(-n2cccn2)c1,train,5,0,1,7987
neg,NEG-C019480,O=C(O)c1cccc(-n2ccnc2)c1,train,5,0,1,7977
neg,NEG-C019481,O=C(O)c1cccc(-n2ccnn2)c1,train,5,0,1,559658
neg,NEG-C019482,O=C(O)c1cccc(-n2cncn2)c1,train,5,0,1,559637
neg,NEG-C019483,O=C(O)c1cccc(C(=O)CCC2OC(n3cnc4c(=O)nc[nH]c43)C(O)C2O)c1,train,8,0,1,247309
neg,NEG-C019485,O=C(O)c1cccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)n1,train,8,0,1,248733
neg,NEG-C019486,O=C(O)c1cccc(C(=O)NC2CC2)c1,train,4,0,1,11985
neg,NEG-C019488,O=C(O)c1cccc(C(=O)NCCC(F)(F)F)n1,train,5,0,1,9000
neg,NEG-C019489,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,train,8,0,1,456875
neg,NEG-C019493,O=C(O)c1cccc(CCNS(=O)(=O)N2CCCCC2)c1,train,8,0,1,75441
neg,NEG-C019494,O=C(O)c1cccc(CCNS(=O)(=O)N2CCOCC2)n1,train,8,0,1,30543
neg,NEG-C019495,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1,train,5,0,1,467700
neg,NEG-C019497,O=C(O)c1cccc(CN2CCCC2=O)c1,train,4,0,1,25828
neg,NEG-C019498,O=C(O)c1cccc(CN2CCS(=O)(=O)CC2)c1,train,8,0,1,28533
neg,NEG-C019499,O=C(O)c1cccc(CNC(=O)N2CCOCC2)c1,train,5,0,1,45568
neg,NEG-C019500,O=C(O)c1cccc(CNC(=O)c2ccc3n[nH]nc3c2)c1,train,5,0,1,84339
neg,NEG-C019502,O=C(O)c1cccc(CNS(=O)(=O)CC2CCCO2)c1,train,8,0,1,48206
neg,NEG-C019503,O=C(O)c1cccc(CNS(=O)(=O)c2ccc(C(F)F)cc2)c1,train,8,0,1,456173
neg,NEG-C019506,O=C(O)c1cccc(CS(=O)(=O)N2CCC(c3ccccc3)C2)c1,train,8,0,1,474001
neg,NEG-C019507,O=C(O)c1cccc(Cn2ccnn2)c1,train,5,0,1,9251
neg,NEG-C019508,O=C(O)c1cccc(Cn2cncn2)c1,train,7,0,1,9256
neg,NEG-C019509,O=C(O)c1cccc(N2CCCC(C(=O)Nc3ccccc3)C2)n1,train,8,0,1,213556
neg,NEG-C019510,O=C(O)c1cccc(NC(=O)C2CC2)c1,train,5,0,1,12044
neg,NEG-C019512,O=C(O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1,train,6,0,1,248300
neg,NEG-C019513,O=C(O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(c2ccccc2)C3=O)c1,train,8,0,1,544323
neg,NEG-C019516,O=C(O)c1cccc(NC(=O)c2cccs2)c1,train,8,0,1,35540
neg,NEG-C019517,O=C(O)c1cccc(NCc2cccc(NC(=O)C3CCCC3)c2)n1,train,8,0,1,256283
neg,NEG-C019518,O=C(O)c1cccc(NS(=O)(=O)c2ccc(Oc3ccccc3Cl)cc2)c1,train,8,0,1,239209
neg,NEG-C019519,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,train,8,0,1,532325
neg,NEG-C019521,O=C(O)c1cccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)c1,train,5,0,1,200764
neg,NEG-C019523,O=C(O)c1cccc(Nc2ccncc2)c1,train,5,0,1,505110
neg,NEG-C019524,O=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1,train,5,0,1,283632
neg,NEG-C019525,O=C(O)c1cccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)c1,train,8,0,1,200824
neg,NEG-C019526,O=C(O)c1cccc(Nc2ncnc3c2oc2ccccc23)c1,train,13,0,2,156161
neg,NEG-C019527,O=C(O)c1cccc(O)c1O,train,13,0,1,433033
neg,NEG-C019530,O=C(O)c1cccc(OC(F)F)n1,train,5,0,1,432407
neg,NEG-C019531,O=C(O)c1cccc(OCCN2CCOc3ccccc3C2)c1,train,5,0,1,215582
neg,NEG-C019532,O=C(O)c1cccc(Oc2nccs2)c1,train,5,0,1,7481
neg,NEG-C019533,O=C(O)c1cccc(S(=O)(=O)C(F)F)c1,train,8,0,1,437300
neg,NEG-C019534,O=C(O)c1cccc(S(=O)(=O)N2CCCC2)c1,train,8,0,1,15198
neg,NEG-C019535,O=C(O)c1cccc(S(=O)(=O)N2CCCCC2)c1,train,8,0,1,28578
neg,NEG-C019536,O=C(O)c1cccc(S(=O)(=O)N2CCCCCC2)c1,train,8,0,1,48172
neg,NEG-C019539,O=C(O)c1cccc2[nH]c(=O)oc12,train,8,0,1,437233
neg,NEG-C019540,O=C(O)c1cccc2[nH]cnc12,train,8,0,1,437422
neg,NEG-C019541,O=C(O)c1cccc2c1N(S(=O)(=O)c1ccccc1Cl)CC2,train,5,0,1,83483
neg,NEG-C019542,O=C(O)c1cccc2c1OCCN(CCc1cccnc1)C2,train,5,0,1,171497
neg,NEG-C019544,O=C(O)c1cccc2cn[nH]c12,train,8,0,1,437386
neg,NEG-C019545,O=C(O)c1cccc2cnccc12,train,4,0,1,7145
neg,NEG-C019548,O=C(O)c1cccc2oc(=O)[nH]c12,train,8,0,1,437225
neg,NEG-C019549,O=C(O)c1ccccc1-c1ccccc1C(=O)NC1CC2CCC1O2,train,8,0,1,280985
neg,NEG-C019550,O=C(O)c1ccccc1-c1cn[nH]c1,train,5,0,1,8007
neg,NEG-C019551,O=C(O)c1ccccc1-c1ncc[nH]1,train,5,0,1,7982
neg,NEG-C019552,O=C(O)c1ccccc1-n1ccc(C2CC2)n1,train,5,0,1,38460
neg,NEG-C019553,O=C(O)c1ccccc1-n1cccn1,train,5,0,1,8027
neg,NEG-C019554,O=C(O)c1ccccc1-n1ccnn1,train,5,0,1,559681
neg,NEG-C019558,O=C(O)c1ccccc1C(=O)Nc1ccc(Br)c2cccnc12,train,5,0,1,155872
neg,NEG-C019560,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,train,8,0,1,158073
neg,NEG-C019562,O=C(O)c1ccccc1C(=O)O,train,5,0,1,437758
neg,NEG-C019563,O=C(O)c1ccccc1C(=O)OCc1ccccc1,train,8,0,1,84589
neg,NEG-C019565,O=C(O)c1ccccc1C(=O)c1ccc(O)c(-c2ccccc2)c1,train,21,0,2,274174
neg,NEG-C019566,O=C(O)c1ccccc1C(=O)c1ccc2c3c(cccc13)CC2,train,8,0,1,274158
neg,NEG-C019568,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1,train,8,0,1,480812
neg,NEG-C019570,O=C(O)c1ccccc1Cn1cncn1,train,8,0,1,9291
neg,NEG-C019571,O=C(O)c1ccccc1N/N=C/c1ccccc1OCc1ccccc1,train,5,0,1,305421
neg,NEG-C019572,O=C(O)c1ccccc1NC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1,train,5,0,1,243818
neg,NEG-C019574,O=C(O)c1ccccc1NS(=O)(=O)N1CCCCC1,train,8,0,1,29524
neg,NEG-C019575,O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,train,8,0,1,453043
neg,NEG-C019576,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O,train,8,0,1,508766
neg,NEG-C019579,O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCCCC3)cc2)n1,train,5,0,1,336582
neg,NEG-C019580,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1,train,5,0,1,522030
neg,NEG-C019581,O=C(O)c1ccccc1O,train,23,0,1,432975
neg,NEG-C019582,O=C(O)c1ccccc1OC(F)(F)F,train,7,0,1,436922
neg,NEG-C019583,O=C(O)c1ccccc1OC(F)F,train,8,0,1,558716
neg,NEG-C019584,O=C(O)c1ccccc1OP(=O)(O)O,train,5,0,1,433631
neg,NEG-C019585,O=C(O)c1ccccc1S(=O)(=O)C(F)F,train,8,0,1,437287
neg,NEG-C019587,O=C(O)c1ccccc1S(=O)(=O)N1CCCCC1,train,8,0,1,28512
neg,NEG-C019588,O=C(O)c1ccccc1S(=O)(=O)N1CCN(c2cnccn2)CC1,train,8,0,1,94345
neg,NEG-C019589,O=C(O)c1ccccc1SCN1C(=O)c2ccccc2C1=O,train,5,0,1,116780
neg,NEG-C019590,O=C(O)c1cccn(CC(F)(F)F)c1=O,train,5,0,1,437313
neg,NEG-C019591,O=C(O)c1cccn2cc(C(F)(F)F)nc12,train,8,0,1,443880
neg,NEG-C019592,O=C(O)c1cccnc1-n1cnc2ccccc21,train,8,0,1,54928
neg,NEG-C019595,O=C(O)c1cccnc1SCc1ccc(Cl)cc1Cl,train,6,0,1,54654
neg,NEG-C019596,O=C(O)c1ccn(-c2ccc(C(F)(F)F)cn2)n1,train,5,0,1,6462
neg,NEG-C019597,O=C(O)c1ccn(C(F)F)n1,train,4,0,1,557153
neg,NEG-C019598,O=C(O)c1ccn(C2CCCNC2)n1,train,5,0,1,441698
neg,NEG-C019599,O=C(O)c1ccn(CC(F)F)c(=O)c1,train,8,0,1,558845
neg,NEG-C019600,O=C(O)c1ccn2cc(C(F)(F)F)nc2c1,train,8,0,1,443856
neg,NEG-C019601,O=C(O)c1ccn2ccnc2c1,train,5,0,1,437376
neg,NEG-C019602,O=C(O)c1ccnc(-n2cccn2)c1,train,8,0,1,559642
neg,NEG-C019603,O=C(O)c1ccnc(-n2cncn2)c1,train,5,0,1,437721
neg,NEG-C019604,O=C(O)c1ccnc(C2CCCO2)c1,train,5,0,1,1805
neg,NEG-C019605,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1,train,8,0,1,497258
neg,NEG-C019607,O=C(O)c1ccnc(NC(=O)C2CC2)c1,train,5,0,1,551
neg,NEG-C019609,O=C(O)c1ccnc(OC2CCC2)c1,train,5,0,1,1810
neg,NEG-C019612,O=C(O)c1ccnc2c1CCCC2,train,5,0,1,1626
neg,NEG-C019613,O=C(O)c1ccnc2ccccc12,train,4,0,1,7231
neg,NEG-C019614,O=C(O)c1ccnc2ccncc12,train,4,0,1,444224
neg,NEG-C019615,O=C(O)c1ccnc2ncsc12,train,8,0,1,432335
neg,NEG-C019616,O=C(O)c1ccncc1,train,3,0,1,429656
neg,NEG-C019618,O=C(O)c1ccncc1Nc1ccc(I)cc1F,train,5,0,1,34656
neg,NEG-C019619,O=C(O)c1ccncc1Oc1ccccc1,train,5,0,1,35450
neg,NEG-C019621,O=C(O)c1ccnn1C(F)F,train,6,0,1,557142
neg,NEG-C019622,O=C(O)c1ccnn1C1CCCC1,train,5,0,1,440914
neg,NEG-C019623,O=C(O)c1ccnn1CC1CC1,train,5,0,1,434871
neg,NEG-C019625,O=C(O)c1cn(-c2ccc(F)cc2)nn1,train,5,0,1,444119
neg,NEG-C019627,O=C(O)c1cn(C2CC2)nc1C(F)F,train,5,0,1,438263
neg,NEG-C019632,O=C(O)c1cn(CCNS(=O)(=O)c2ccc(F)c(Cl)c2)nn1,train,5,0,1,10217
neg,NEG-C019633,O=C(O)c1cn(CCO)nc1C(F)(F)F,train,8,0,1,433206
neg,NEG-C019634,O=C(O)c1cn(Cc2cccc(F)c2)nn1,train,5,0,1,7869
neg,NEG-C019635,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,train,3,0,1,501421
neg,NEG-C019638,O=C(O)c1cn[nH]c1-c1c(F)cccc1F,train,5,0,1,6414
neg,NEG-C019639,O=C(O)c1cn[nH]c1-c1ccc(Cl)cc1,train,8,0,1,6682
neg,NEG-C019641,O=C(O)c1cn[nH]c1-c1ccc(F)cc1,train,8,0,1,6919
neg,NEG-C019643,O=C(O)c1cnc(-c2ccc(F)c(F)c2)s1,train,5,0,1,6192
neg,NEG-C019644,O=C(O)c1cnc(-c2ccc3c(c2)CCO3)s1,train,5,0,1,35553
neg,NEG-C019646,O=C(O)c1cnc(-c2ccccc2)o1,train,5,0,1,7306
neg,NEG-C019647,O=C(O)c1cnc(-c2ccccc2)s1,train,5,0,1,7251
neg,NEG-C019648,O=C(O)c1cnc(-c2ccccc2Cl)nc1,train,8,0,1,448545
neg,NEG-C019649,O=C(O)c1cnc(-c2ccccc2F)s1,train,8,0,1,447472
neg,NEG-C019650,O=C(O)c1cnc(-c2ccoc2)s1,train,5,0,1,437162
neg,NEG-C019651,O=C(O)c1cnc(C2CCCO2)s1,train,4,0,1,439199
neg,NEG-C019652,O=C(O)c1cnc(C=Cc2ccc(O)c(F)c2)s1,train,5,0,1,34746
neg,NEG-C019653,O=C(O)c1cnc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)[nH]1,train,5,0,1,384066
neg,NEG-C019654,O=C(O)c1cnc(Cc2ccc(F)cc2)s1,train,5,0,1,20058
neg,NEG-C019655,O=C(O)c1cnc(Cc2ccccc2)s1,train,5,0,1,20863
neg,NEG-C019656,O=C(O)c1cnc(Cc2ccccc2F)s1,train,5,0,1,20063
neg,NEG-C019657,O=C(O)c1cnc(N2CCN(C(=O)CO)CC2)c(Cl)c1,train,8,0,1,26268
neg,NEG-C019658,O=C(O)c1cnc2c(F)cccc2c1,train,6,0,1,447411
neg,NEG-C019659,O=C(O)c1cnc2c(I)c[nH]c2c1,train,5,0,1,436974
neg,NEG-C019660,O=C(O)c1cnc2c(c1)CCS(=O)(=O)C2,train,5,0,1,446656
neg,NEG-C019663,O=C(O)c1cnc2ccccc2c1,train,4,0,1,7155
neg,NEG-C019665,O=C(O)c1cnc2cccnc2c1,train,4,0,1,444228
neg,NEG-C019667,O=C(O)c1cnc2ccsc2c1,train,5,0,1,437005
neg,NEG-C019668,O=C(O)c1cnc2cnccc2c1,train,1,0,1,444233
neg,NEG-C019673,O=C(O)c1cnc2sccc2c1,train,5,0,1,437010
neg,NEG-C019676,O=C(O)c1cncc(-c2ccc3c(c2)CCO3)c1,train,4,0,1,56816
neg,NEG-C019677,O=C(O)c1cncc(-n2ccnn2)c1,train,5,0,1,437716
neg,NEG-C019678,O=C(O)c1cncc(C(=O)N2CCC(COCc3ccccc3)C2)c1,train,8,0,1,252903
neg,NEG-C019679,O=C(O)c1cncc(C(=O)N[C@@H]2CCCC[C@H]2F)c1,train,5,0,1,43274
neg,NEG-C019683,O=C(O)c1cncc2sccc12,train,4,0,1,437015
neg,NEG-C019684,O=C(O)c1cncn1-c1ccc(F)cc1,train,5,0,1,6914
neg,NEG-C019686,O=C(O)c1cnn(-c2ccc(Cl)cc2)c1,train,5,0,1,6708
neg,NEG-C019687,O=C(O)c1cnn(-c2ccc(F)cc2)c1,train,5,0,1,6896
neg,NEG-C019688,O=C(O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F,train,8,0,1,19495
neg,NEG-C019689,O=C(O)c1cnn(-c2ccc(F)cc2)n1,train,5,0,1,444129
neg,NEG-C019690,O=C(O)c1cnn(-c2cccc(Cl)c2)c1,train,5,0,1,6690
neg,NEG-C019691,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F,train,8,0,1,522520
neg,NEG-C019692,O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F,train,13,0,2,504844
neg,NEG-C019694,O=C(O)c1cnn(-c2ccccc2)c1C1CC1,train,5,0,1,38455
neg,NEG-C019696,O=C(O)c1cnn(-c2ccccc2F)c1C(F)(F)F,train,5,0,1,19490
neg,NEG-C019697,O=C(O)c1cnn(-c2ccccn2)c1C(F)(F)F,train,5,0,1,6467
neg,NEG-C019699,O=C(O)c1cnn(-c2ccncc2)c1C(F)F,train,5,0,1,6806
neg,NEG-C019700,O=C(O)c1cnn(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1,train,5,0,1,34291
neg,NEG-C019701,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)(F)F,train,5,0,1,6182
neg,NEG-C019703,O=C(O)c1cnn(C(F)F)c1,train,5,0,1,557148
neg,NEG-C019705,O=C(O)c1cnn(C2CCS(=O)(=O)C2)c1,train,5,0,1,435165
neg,NEG-C019706,O=C(O)c1cnn(CCO)c1C(F)(F)F,train,8,0,1,433198
neg,NEG-C019707,O=C(O)c1cnn(Cc2ccc(Cl)cc2)c1,train,8,0,1,20516
neg,NEG-C019709,O=C(O)c1cnnc(-c2ccccc2)c1,train,4,0,1,448661
neg,NEG-C019711,O=C(O)c1cnnn1-c1ccccc1,train,5,0,1,559632
neg,NEG-C019712,O=C(O)c1cnnn1-c1ccccc1Cl,train,8,0,1,559404
neg,NEG-C019713,O=C(O)c1cnoc1-c1ccc(Cl)cc1,train,8,0,1,6362
neg,NEG-C019714,O=C(O)c1cnoc1-c1ccc(F)cc1Cl,train,5,0,1,6187
neg,NEG-C019716,O=C(O)c1cnoc1-c1ccccc1C(F)(F)F,train,8,0,1,19466
neg,NEG-C019717,O=C(O)c1cnoc1-c1ccccc1F,train,5,0,1,6531
neg,NEG-C019718,O=C(O)c1cnoc1C1CC1,train,5,0,1,433362
neg,NEG-C019719,O=C(O)c1coc(C(=O)Nc2cccc(F)c2)c1,train,8,0,1,34759
neg,NEG-C019720,O=C(O)c1coc(C(F)(F)F)n1,train,8,0,1,427095
neg,NEG-C019721,O=C(O)c1coc2cc(F)cc(F)c12,train,5,0,1,443696
neg,NEG-C019722,O=C(O)c1coc2cc(F)ccc12,train,5,0,1,443984
neg,NEG-C019723,O=C(O)c1coc2ccc(F)cc12,train,8,0,1,443976
neg,NEG-C019724,O=C(O)c1coc2cccc(O)c12,train,8,0,1,559531
neg,NEG-C019728,O=C(O)c1csc(C(F)(F)F)n1,train,8,0,1,427064
neg,NEG-C019729,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,train,8,0,1,451888
neg,NEG-C019730,O=C(O)c1csc(CCNC(=O)C2CCCCO2)n1,train,5,0,1,29540
neg,NEG-C019734,O=C(O)c1csc(CO)n1,train,5,0,1,427555
neg,NEG-C019736,O=C(O)c1csc(Nc2ccccn2)n1,train,5,0,1,444749
neg,NEG-C019737,O=C(O)c1csc2cncn12,train,5,0,1,429492
neg,NEG-C019738,O=C(O)c1csc2ncc(Cl)cc12,train,5,0,1,502188
neg,NEG-C019740,O=C(O)c1n[nH]c(C2CC2)c1Cl,train,7,0,1,433130
neg,NEG-C019741,O=C(O)c1n[nH]c2c1CCCC2,train,8,0,1,434842
neg,NEG-C019742,O=C(O)c1n[nH]c2c1CCCCC2,train,5,0,1,440909
neg,NEG-C019744,O=C(O)c1n[nH]c2ccccc12,train,8,0,1,437399
neg,NEG-C019745,O=C(O)c1n[nH]ccc1=O,train,8,0,1,427300
neg,NEG-C019747,O=C(O)c1nc(N2CCCC2)ncc1Cl,train,4,0,1,439304
neg,NEG-C019748,O=C(O)c1nc[nH]c1C(F)(F)F,train,5,0,1,427169
neg,NEG-C019749,O=C(O)c1ncc(C(F)(F)F)cc1Cl,train,6,0,1,432220
neg,NEG-C019750,O=C(O)c1ncc2cc(Cl)c(F)cc2n1,train,5,0,1,443686
neg,NEG-C019752,O=C(O)c1nccc(C(F)(F)F)n1,train,8,0,1,429392
neg,NEG-C019753,O=C(O)c1ncccc1C(=O)N1CCN(c2ccccc2F)CC1,train,5,0,1,164180
neg,NEG-C019754,O=C(O)c1ncccc1O,train,10,0,1,429679
neg,NEG-C019756,O=C(O)c1ncnc2[nH]ccc12,train,3,0,1,432523
neg,NEG-C019760,O=C(O)c1ncoc1C1CCCN(C(=O)C2CC2)C1,train,5,0,1,45592
neg,NEG-C019764,O=C(O)c1nn(-c2ccc(F)cc2F)cc1O,train,8,0,1,6441
neg,NEG-C019765,O=C(O)c1nn(-c2cccc(F)c2)cc1O,train,8,0,1,7077
neg,NEG-C019766,O=C(O)c1nn(-c2ccccc2)cc1O,train,6,0,1,8398
neg,NEG-C019767,O=C(O)c1nn(-c2ccccc2F)cc1O,train,8,0,1,7069
neg,NEG-C019768,O=C(O)c1nn(C(F)F)cc1Cl,train,4,0,1,427136
neg,NEG-C019769,O=C(O)c1nn(Cn2cccn2)cc1Cl,train,3,0,1,437851
neg,NEG-C019770,O=C(O)c1nnc2c(C(F)(F)F)cccn12,train,5,0,1,436684
neg,NEG-C019771,O=C(O)c1nnc2ccccc2n1,train,4,0,1,436986
neg,NEG-C019773,O=C(O)c1nnn(-c2ccc(C(F)(F)F)cc2)c1C(F)(F)F,train,5,0,1,19410
neg,NEG-C019774,O=C(O)c1nnn(-c2ccc(Cl)cc2)c1-c1ccncc1,train,3,0,1,80603
neg,NEG-C019775,O=C(O)c1nnn(-c2ccc(F)cc2)c1C(F)(F)F,train,5,0,1,6266
neg,NEG-C019776,O=C(O)c1nnn(-c2cccc(F)c2)c1C(F)(F)F,train,5,0,1,6256
neg,NEG-C019777,O=C(O)c1nnn(-c2ccccc2)c1C(F)(F)F,train,5,0,1,6472
neg,NEG-C019778,O=C(O)c1nnn(-c2ccccc2)c1C(F)F,train,5,0,1,6811
neg,NEG-C019779,O=C(O)c1nnn(-c2ccccc2F)c1C(F)(F)F,train,5,0,1,6261
neg,NEG-C019780,O=C(O)c1nnn(C2CC2)c1C(F)F,train,5,0,1,433148
neg,NEG-C019781,O=C(O)c1nsc2c(Cl)cccc12,train,4,0,1,502180
neg,NEG-C019782,O=C(O)c1oc(-c2ccccc2)nc1C(F)F,train,8,0,1,19614
neg,NEG-C019783,O=C(O)c1oc(C2CC2)nc1C(F)(F)F,train,5,0,1,437308
neg,NEG-C019784,O=C(O)c1oc(C2CC2)nc1C(F)F,train,8,0,1,558837
neg,NEG-C019786,O=C(O)c1oc2ccccc2c1Cl,train,6,0,1,443808
neg,NEG-C019787,O=C(O)c1oc2ccccc2c1Cn1cccn1,train,8,0,1,450990
neg,NEG-C019790,O=C(O)c1ocnc1-c1ccccc1,train,5,0,1,7343
neg,NEG-C019791,O=C(O)c1ocnc1C(F)(F)F,train,5,0,1,427082
neg,NEG-C019796,O=C(O)c1sc(-c2ccccc2)nc1C(F)F,train,5,0,1,19593
neg,NEG-C019798,O=C(O)c1sc(C2CC2)nc1C(F)(F)F,train,5,0,1,558731
neg,NEG-C019800,O=C(O)c1sc2ccsc2c1CNC(=O)C1CCCCO1,train,5,0,1,64962
neg,NEG-C019804,O=C(O)c1scnc1C1CC1,train,5,0,1,433275
neg,NEG-C019805,O=C(O)c1scnc1C1CCCC1,train,5,0,1,440442
neg,NEG-C019806,O=C(O)c1snnc1C1CC1,train,3,0,1,429832
neg,NEG-C019808,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12)c1ccc(O)cc1,train,8,0,1,341526
neg,NEG-C019810,O=C(OC1CCN(c2ccccc2Cl)C1=O)c1n[nH]c(=O)c2ccccc12,train,5,0,1,239172
neg,NEG-C019811,O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12,train,21,0,1,252583
neg,NEG-C019812,O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3OC(=O)c3cc(O)c(O)c(O)c3)c2c1)c1cc(O)c(O)c(O)c1,train,8,0,1,556384
neg,NEG-C019814,O=C(OCC1=C[C@@H](O)[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12)c1ccc(O)cc1,train,5,0,1,341539
neg,NEG-C019819,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(O)C2O)C(O)C(O)C1O)c1ccccc1,train,5,0,1,394763
neg,NEG-C019821,O=C(OC[C@@H]1OC(O)[C@](O)(COC(=O)c2cc(O)c(O)c(O)c2)[C@H]1O)c1cc(O)c(O)c(O)c1,train,8,0,1,283831
neg,NEG-C019824,O=C(OC[C@H]1OC[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,train,8,0,1,538550
neg,NEG-C019827,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,5,0,1,554964
neg,NEG-C019829,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,4,0,1,554955
neg,NEG-C019830,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,train,5,0,1,554959
neg,NEG-C019835,O=C(OC[C@H]1O[C@@H](Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,train,4,0,1,398493
neg,NEG-C019836,O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)cc1,train,5,0,1,254655
neg,NEG-C019837,O=C(OC[C@H]1O[C@@H](Oc2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1ccc(O)cc1,train,5,0,1,384392
neg,NEG-C019838,O=C(OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O)c1ccccc1,train,5,0,1,269719
neg,NEG-C019839,O=C(OCc1ccc(Cl)cc1)c1cc(=O)[nH]c2ccccc12,train,5,0,1,156593
neg,NEG-C019840,O=C(OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1)c1ccc(O)c(O)c1,train,5,0,1,483555
neg,NEG-C019842,O=C(OCc1ccccc1)N1CCN(C(c2ccccc2)c2nn[nH]n2)CC1,train,8,0,1,288182
neg,NEG-C019843,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(=O)c(O)c2c(O)c(O)cc([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)c2c1)c1cc(O)c(O)c(O)c1,train,6,0,1,415705
neg,NEG-C019845,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,13,0,1,329642
neg,NEG-C019846,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,5,0,1,329691
neg,NEG-C019847,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,8,0,1,329629
neg,NEG-C019848,O=C(O[C@@H]1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1,train,5,0,1,390909
neg,NEG-C019849,O=C(O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@H]1O)[C@@H]2O)c1cc(O)c(O)c(O)c1,train,5,0,1,390904
neg,NEG-C019850,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)cc(O)cc1/C=C/c1ccccc1,train,5,0,1,314852
neg,NEG-C019851,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,8,0,1,391210
neg,NEG-C019853,O=C(O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1c1c(O)cc(O)c(C(=O)c2ccc(O)cc2)c1O)c1ccc(O)cc1,train,7,0,1,384375
neg,NEG-C019855,O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2cc(O)c(O)cc2[C@@H](c2ccc(O)c(O)c2)[C@@H]1C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,train,8,0,1,415752
neg,NEG-C019858,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)cc1,train,5,0,1,546067
neg,NEG-C019859,O=C(O[C@H]1[C@@H]2C[C@@H]3OC[C@](O)([C@@H]1Cl)[C@H]2C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O3)c1ccc(O)c(O)c1,train,5,0,1,490744
neg,NEG-C019860,O=C(O[C@H]1[C@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)O[C@H](CO)[C@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,train,13,0,1,397813
neg,NEG-C019861,O=C(O[C@H]1[C@H](Oc2ccc(O)cc2CO)O[C@H](CO)[C@@H](O)[C@@H]1O)c1ccccc1,train,5,0,1,288546
neg,NEG-C019862,O=C(Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2)c1cc(O)c(O)c(O)c1,train,8,0,1,329665
neg,NEG-C019863,O=C(Oc1cc([C@H]2Oc3cc(O)cc(O)c3C[C@H]2O)cc2c([C@H]3Oc4cc(O)cc(O)c4C[C@H]3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,train,8,0,1,556392
neg,NEG-C019864,O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1cccnc1,train,8,0,1,238985
neg,NEG-C019866,O=C(Oc1cccc(F)c1OC(=O)c1cccc(O)c1)c1cccc(O)c1,train,8,0,1,273778
neg,NEG-C019868,O=C(Oc1ccccc1)c1cc2c(ccc3ccccc32)oc1=O,train,5,0,1,273580
neg,NEG-C019869,O=C(Oc1ccccc1C(=O)O)c1ccccc1O,train,5,0,1,55824
neg,NEG-C019870,O=C([C@@H](Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)N1CCCC1,train,5,0,1,354529
neg,NEG-C019871,O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1,train,5,0,1,545644
neg,NEG-C019875,O=C(c1[nH]nc2nc[nH]c(=O)c12)N(Cc1ccccc1F)C1CC1,train,8,0,1,120818
neg,NEG-C019878,O=C(c1c(O)cc(O)cc1O)C(c1coc2cc(O)cc(O)c2c1=O)C(c1ccc(O)cc1)c1ccc(O)cc1,train,5,0,1,405003
neg,NEG-C019879,O=C(c1c[nH]c(=O)c2ccccc12)N1CCC2(C1)C(=O)Nc1ccccc12,train,8,0,1,304281
neg,NEG-C019880,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,train,8,0,1,544737
neg,NEG-C019881,O=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)N1CCc2nc[nH]c2C1,train,8,0,1,86212
neg,NEG-C019882,O=C(c1c[nH]c2ccc(Br)cc12)C1CCCN1C(=O)OCc1ccccc1,train,6,0,1,306152
neg,NEG-C019883,O=C(c1c[nH]c2ccc(Br)cc12)[C@@H]1CCCN1C(=O)OCc1ccccc1,train,4,0,1,306141
neg,NEG-C019885,O=C(c1c[nH]c2cccnc12)N1CCCC1C1CCC1,train,5,0,1,137618
neg,NEG-C019886,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1,train,5,0,1,476157
neg,NEG-C019888,O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCCC(c2nnc3ccccn23)C1,train,8,0,1,306474
neg,NEG-C019889,O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CC(S(=O)(=O)Cc2ccco2)C1,train,8,0,1,243525
neg,NEG-C019890,O=C(c1cc(-c2ccccc2)n[nH]1)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,8,0,1,242228
neg,NEG-C019892,O=C(c1cc(-c2cccs2)[nH]n1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,train,6,0,1,368276
neg,NEG-C019894,O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCC(N2CCOC2=O)CC1,train,6,0,1,144120
neg,NEG-C019895,O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCCc2ncccc21,train,5,0,1,127873
neg,NEG-C019896,O=C(c1cc(=O)[nH]c(C2CC2)n1)N1C[C@H]2COC[C@@]2(C(=O)N2CCCC2)C1,train,6,0,1,265593
neg,NEG-C019898,O=C(c1cc(=O)c2ccccc2[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,train,3,0,1,305042
neg,NEG-C019899,O=C(c1cc(=O)n2[nH]cnc2n1)N1CCC(Cc2ccccc2)C1,train,6,0,1,168692
neg,NEG-C019901,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1,train,5,0,1,468443
neg,NEG-C019902,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1,train,16,0,1,364537
neg,NEG-C019904,O=C(c1cc(Cl)c(Cl)[nH]1)c1c(O)cccc1O,train,8,0,1,19544
neg,NEG-C019905,O=C(c1cc(Cl)c(O)c(Cl)c1)N1CS(=O)(=O)c2ccccc21,train,8,0,1,511920
neg,NEG-C019906,O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1,train,3,0,1,493485
neg,NEG-C019907,O=C(c1cc(F)ccc1Cl)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,5,0,1,116932
neg,NEG-C019908,O=C(c1cc(F)ccc1F)N1CCC2(C1)Nc1cccnc1N=C2NCc1ccccc1,train,8,0,1,362733
neg,NEG-C019909,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1,train,8,0,1,456893
neg,NEG-C019910,O=C(c1cc(S(=O)(=O)N2CCCC2Cc2ccccc2Cl)c[nH]1)N1CCCC1,train,8,0,1,291622
neg,NEG-C019911,O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1,train,3,0,1,281258
neg,NEG-C019912,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1,train,7,0,1,512982
neg,NEG-C019913,O=C(c1cc2c(s1)CCCC2)N1C[C@@H]2C[C@H]1C[C@@H]2NS(=O)(=O)c1cccs1,train,5,0,1,259235
neg,NEG-C019914,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1,train,8,0,1,467417
neg,NEG-C019915,O=C(c1cc2cc(F)ccc2[nH]1)N1CCCC(Cn2ccnn2)C1,train,8,0,1,171155
neg,NEG-C019916,O=C(c1cc2ccc(Cl)cc2[nH]1)N1CC(C2CCOC2)C1,train,4,0,1,129488
neg,NEG-C019917,O=C(c1cc2cccc(C(F)(F)F)c2[nH]c1=O)N1CCS(=O)(=O)CC1,train,8,0,1,85686
neg,NEG-C019918,O=C(c1cc2ccccc2[nH]1)N1CC(Cn2cc(Cl)cn2)C1,train,8,0,1,122681
neg,NEG-C019920,O=C(c1cc2ccccc2[nH]1)N1CCN(c2ccc(=O)n(-c3ccc(Cl)cc3)n2)CC1,train,5,0,1,348887
neg,NEG-C019921,O=C(c1cc2ccccc2oc1=O)c1coc2c1cc(O)c1ccccc12,train,8,0,1,327898
neg,NEG-C019922,O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F,train,5,0,1,461737
neg,NEG-C019923,O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2)N1CCCCC1,train,5,0,1,251184
neg,NEG-C019925,O=C(c1cc[nH]c(=O)c1)N1CCC(Cc2ccc(F)cc2)C1,train,5,0,1,166726
neg,NEG-C019926,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,train,8,0,1,539337
neg,NEG-C019927,O=C(c1ccc(-c2ccccc2)cc1)N1CC(c2nc(C3CC3)no2)C1,train,4,0,1,306966
neg,NEG-C019928,O=C(c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCOCC1CCO,train,7,0,1,225667
neg,NEG-C019929,O=C(c1ccc(-c2ncn[nH]2)cc1)N1CCOC(C(F)F)C1,train,6,0,1,60749
neg,NEG-C019930,O=C(c1ccc(-n2cccc2)cc1)N1CC(N2C(=O)CNC2=O)C1,train,5,0,1,165162
neg,NEG-C019931,O=C(c1ccc(=O)[nH]c1)N1CCN(C(=O)C2CC2C2CCCCC2)CC1,train,4,0,1,297935
neg,NEG-C019932,O=C(c1ccc(=O)[nH]c1)N1CCN2C(=O)NCC2C1,train,8,0,1,27021
neg,NEG-C019934,O=C(c1ccc(Br)cc1)c1coc2ccc(O)cc12,train,3,0,1,115547
neg,NEG-C019936,O=C(c1ccc(C(F)(F)F)s1)N1CCC2(C1)Nc1cccnc1N=C2NC1CCCC1,train,8,0,1,312613
neg,NEG-C019937,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCCCC1c1ccncc1,train,5,0,1,289390
neg,NEG-C019938,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21,train,5,0,1,472339
neg,NEG-C019939,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,train,8,0,1,539304
neg,NEG-C019941,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCCN2)C1,train,14,0,1,310418
neg,NEG-C019943,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,train,20,0,1,333681
neg,NEG-C019944,O=C(c1ccc(I)cc1)c1c[nH]cc1-c1ccccc1,train,13,0,1,156829
neg,NEG-C019945,O=C(c1ccc(NC(=S)Nc2ccccc2)cc1)N1CCCC1,train,5,0,1,214133
neg,NEG-C019946,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccccn2)CC1,train,8,0,1,316190
neg,NEG-C019947,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,train,4,0,1,538774
neg,NEG-C019948,O=C(c1ccc(O)c(Cl)c1)N1CCC(C2CCOCC2)CC1,train,5,0,1,186008
neg,NEG-C019950,O=C(c1ccc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O)C(O)Cc1ccc(O)cc1,train,5,0,1,319011
neg,NEG-C019951,O=C(c1ccc(O)cc1)c1c(O)cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,train,5,0,1,254498
neg,NEG-C019952,O=C(c1ccc(O)cc1)c1c(O)cc(O)cc1O,train,8,0,1,506665
neg,NEG-C019953,O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1,train,5,0,1,534501
neg,NEG-C019954,O=C(c1ccc(OC(F)(F)F)cc1)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,train,6,0,1,206177
neg,NEG-C019955,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,train,15,0,1,398315
neg,NEG-C019956,O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12,train,8,0,1,374847
neg,NEG-C019957,O=C(c1ccc2[nH]c(=O)[nH]c2n1)N1Cc2ccccc2-c2ccccc2C1,train,8,0,1,303745
neg,NEG-C019958,O=C(c1ccc2[nH]cnc2n1)N1CCOC(c2ccc(Br)cc2)C1,train,8,0,1,160957
neg,NEG-C019959,O=C(c1ccc2c(=O)[nH]cnc2c1)N1CCC(C(F)F)CC1,train,5,0,1,89631
neg,NEG-C019960,O=C(c1ccc2c(c1)CCCC2)N1CCCCC1c1nc(=O)[nH][nH]1,train,7,0,1,225086
neg,NEG-C019961,O=C(c1ccc2c(c1)OCCO2)N1CCC(C(=O)O)(C(F)(F)F)C1,train,5,0,1,87614
neg,NEG-C019963,O=C(c1ccc2c(c1)OCO2)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,5,0,1,160110
neg,NEG-C019964,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,train,6,0,1,472802
neg,NEG-C019965,O=C(c1ccc2cc[nH]c2c1)N1CCc2c([nH]c(-c3ccc(F)cc3)nc2=O)C1,train,8,0,1,328690
neg,NEG-C019969,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,train,6,0,1,542505
neg,NEG-C019970,O=C(c1ccc2nc[nH]c2c1)N1CCN(c2nc(-c3ccccn3)nc3c2CCC3)CC1,train,5,0,1,365018
neg,NEG-C019973,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,train,5,0,1,510037
neg,NEG-C019976,O=C(c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1)N1CCOCC1,train,4,0,1,350106
neg,NEG-C019977,O=C(c1cccc(O)c1)c1c(O)cc(O)cc1O,train,5,0,1,506652
neg,NEG-C019978,O=C(c1cccc(OC(F)(F)F)c1)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,8,0,1,157839
neg,NEG-C019980,O=C(c1cccc2[nH]cnc12)N1CCOCC2(CCCC2)C1,train,8,0,1,182929
neg,NEG-C019981,O=C(c1ccccc1)N1CC(O)N(c2ccc(Cl)cc2)C1=S,train,5,0,1,118526
neg,NEG-C019982,O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1,train,1,0,1,454127
neg,NEG-C019984,O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)C3CCCCC3)cc21,train,6,0,1,340891
neg,NEG-C019985,O=C(c1ccccc1)N1N=C(c2cccc(Br)c2)CC1(O)C(F)(F)F,train,5,0,1,156307
neg,NEG-C019987,O=C(c1ccccc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,254660
neg,NEG-C019988,O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)O,train,3,0,1,86383
neg,NEG-C019990,O=C(c1ccccc1)c1ccc2nc(NC(=O)c3csc(C4CCN(c5ncnc6ccsc56)CC4)n3)[nH]c2c1,train,8,0,1,401608
neg,NEG-C019991,O=C(c1ccccc1-n1cccc1)N1N=C(C(F)F)CC1(O)C(F)F,train,8,0,1,119129
neg,NEG-C019992,O=C(c1ccccc1Cl)N1CCC(Nc2ccncn2)CC1,train,4,0,1,129755
neg,NEG-C019993,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,train,5,0,1,547279
neg,NEG-C019995,O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F,train,8,0,1,521526
neg,NEG-C019996,O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccccc2O)cc(Cl)c1Cl,train,8,0,1,327884
neg,NEG-C019997,O=C(c1ccco1)N1CCN(c2ncncc2-c2nc(-c3ccccc3F)no2)CC1,train,5,0,1,304234
neg,NEG-C019999,O=C(c1cccs1)N1CCCC(c2n[nH]c(C3CC3)n2)C1,train,13,0,1,101148
neg,NEG-C020001,O=C(c1ccnc2nc(CC3CC3)[nH]c12)N1CCOCC12CCC2,train,8,0,1,225078
neg,NEG-C020003,O=C(c1ccncc1)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1,train,8,0,1,383480
neg,NEG-C020004,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,train,8,0,1,533886
neg,NEG-C020006,O=C(c1ccoc1)N1CCCC(c2cc(-c3ccc(F)cc3)n[nH]2)C1,train,8,0,1,245666
neg,NEG-C020007,O=C(c1ccoc1)N1CCN(C(=O)c2cc(=O)[nH]c(C3CC3)n2)CC1,train,8,0,1,172687
neg,NEG-C020008,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1,train,5,0,1,544999
neg,NEG-C020009,O=C(c1cn[nH]c1)N1CCC(S(=O)(=O)N2CCCCC2)CC1,train,8,0,1,78297
neg,NEG-C020012,O=C(c1cnc(C(=O)c2c[nH]c3cc(O)ccc23)[nH]1)c1c[nH]c2ccccc12,train,8,0,1,302656
neg,NEG-C020013,O=C(c1cnc(C2CC2)[nH]c1=O)N1C2CCC1CC(CC(F)F)C2,train,6,0,1,182377
neg,NEG-C020014,O=C(c1cnc2[nH]c(=O)[nH]c(=O)c2c1)N1Cc2ccccc2C(c2ccccc2)C1,train,5,0,1,348242
neg,NEG-C020016,O=C(c1cncc(Br)c1)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,train,5,0,1,242437
neg,NEG-C020019,O=C(c1cncc2ccccc12)N1CCc2c(nc[nH]c2=O)C1,train,5,0,1,159891
neg,NEG-C020021,O=C(c1csc(-c2cc3ccccc3[nH]2)n1)N1CCN(c2ccccc2)CC1,train,4,0,1,332039
neg,NEG-C020025,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1,train,8,0,1,533954
neg,NEG-C020026,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,train,5,0,1,491659
neg,NEG-C020027,O=C(c1n[nH]c2ccc([N+](=O)[O-])cc12)N1CCC(C(F)(F)F)C(CO)C1,train,6,0,1,89991
neg,NEG-C020028,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,train,8,0,1,541205
neg,NEG-C020029,O=C(c1n[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1,train,8,0,1,205777
neg,NEG-C020032,O=C(c1ncsc1Nc1ccccc1)N1C[C@H](CO)[C@@H](CO)C1,train,1,0,1,138725
neg,NEG-C020033,O=C(c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F)N1CCCCC1,train,5,0,1,169759
neg,NEG-C020034,O=C(c1s[nH]c(=O)c1Cl)N(CCC(F)(F)F)CC1CC1,train,5,0,1,12467
neg,NEG-C020036,O=C1/C(=C/c2ccc(O)c(Br)c2)CCC/C1=C\c1ccc(O)c(Br)c1,train,8,0,1,275028
neg,NEG-C020037,O=C1/C(=C/c2ccc(O)c(O)c2)COc2cc(O)ccc21,train,8,0,1,118060
neg,NEG-C020039,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21,train,8,0,1,81699
neg,NEG-C020041,O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)ccc21,train,8,0,1,81327
neg,NEG-C020042,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1,train,8,0,1,532484
neg,NEG-C020044,O=C1C(=O)N(CCCN2CCOCC2)C(c2cccnc2)/C1=C(\O)c1ccc(Cl)cc1,train,4,0,1,353160
neg,NEG-C020045,O=C1C(=O)N(c2nccs2)C(c2ccccc2F)C1=C(O)c1ccccc1,train,8,0,1,273744
neg,NEG-C020046,O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1,train,5,0,1,330075
neg,NEG-C020048,O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,train,13,0,1,349161
neg,NEG-C020050,O=C1C(NC(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1c1ccc(Cl)c(F)c1,train,8,0,1,332265
neg,NEG-C020052,O=C1C([S+]([O-])c2ccc(Cl)cc2)=C(O)c2cccc3cccc1c23,train,5,0,1,238569
neg,NEG-C020055,O=C1C=C(NCc2ccccc2)CC(c2ccc(Cl)cc2)C1,train,8,0,1,245019
neg,NEG-C020057,O=C1C=C(O)C(=O)C=C1O,train,5,0,1,500970
neg,NEG-C020060,O=C1C=CC(=O)C(c2cc(Cl)ccc2Cl)=C1,train,5,0,1,506440
neg,NEG-C020063,O=C1C=CC2=C3c4cc(O)c(O)cc4CC3(O)COC2=C1O,train,4,0,1,460967
neg,NEG-C020065,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1,train,5,0,1,469197
neg,NEG-C020066,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,train,5,0,1,458815
neg,NEG-C020068,O=C1CC(C(=O)Nc2c(F)cccc2Oc2ccccc2)c2ccccc2N1,train,5,0,1,328652
neg,NEG-C020071,O=C1CC(C(=O)O)(c2ccccc2)CN1,train,5,0,1,11972
neg,NEG-C020072,O=C1CC(C(=O)O)C2CCCCC2N1,train,3,0,1,447099
neg,NEG-C020073,O=C1CC(C(=O)O)CN1,train,5,0,1,427776
neg,NEG-C020074,O=C1CC(C(=O)O)c2c1oc(=O)c1cc(O)c(O)c(O)c21,train,5,0,1,54454
neg,NEG-C020077,O=C1CC(CNS(=O)(=O)CCC2CCCCC2)CN1,train,5,0,1,53580
neg,NEG-C020078,O=C1CC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CN1Cc1ccc(F)cc1,train,4,0,1,245449
neg,NEG-C020079,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,train,8,0,1,468030
neg,NEG-C020081,O=C1CC(N2CCCCCC2)C(=O)N1c1ccc(Cl)cc1,train,1,0,1,136711
neg,NEG-C020085,O=C1CC(c2ccc(N3CCOCC3)cc2)(c2ccsc2)NC(=O)C1Sc1ccccc1Cl,train,4,0,1,374817
neg,NEG-C020087,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21,train,8,0,1,553684
neg,NEG-C020089,O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c21,train,8,0,1,314499
neg,NEG-C020090,O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,train,5,0,1,84786
neg,NEG-C020091,O=C1CC(c2ccc(O)cc2)Oc2c1c(O)cc(O)c2C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1,train,5,0,1,405071
neg,NEG-C020093,O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,train,8,0,1,84666
neg,NEG-C020094,O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c21,train,5,0,1,314349
neg,NEG-C020095,O=C1CC(c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21,train,5,0,1,314862
neg,NEG-C020096,O=C1CC(c2ccc(O)cc2)Oc2ccccc21,train,8,0,1,84542
neg,NEG-C020099,O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(-c3ccccc3)c(O)c21,train,4,0,1,304564
neg,NEG-C020100,O=C1CC(c2ccccc2)Oc2cc(O)c(O)c(O)c21,train,5,0,1,84740
neg,NEG-C020101,O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21,train,4,0,1,84620
neg,NEG-C020102,O=C1CC(c2ccccc2)Oc2cc(O)ccc21,train,8,0,1,84555
neg,NEG-C020103,O=C1CC2(CN1)CN(C(=O)c1ccc(-c3noc(=O)[nH]3)cc1)C2,train,8,0,1,88530
neg,NEG-C020104,O=C1CC2CCC(C(=O)O)CC2N1,train,8,0,1,442118
neg,NEG-C020106,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1,train,7,0,1,397346
neg,NEG-C020107,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCN1,train,8,0,1,390472
neg,NEG-C020108,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1,train,5,0,1,382983
neg,NEG-C020109,O=C1CCC(=O)N1c1ccc(Oc2ccc(Cl)cc2Cl)cc1,train,2,0,1,460660
neg,NEG-C020110,O=C1CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN1,train,8,0,1,397330
neg,NEG-C020111,O=C1CCC(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)N1,train,4,0,1,134016
neg,NEG-C020114,O=C1CCC(C(=O)O)N(C(=O)OCc2ccccc2)C1,train,8,0,1,509871
neg,NEG-C020115,O=C1CCC(N2C(=O)c3ccc(Br)cc3C2=O)C(=O)N1,train,5,0,1,54485
neg,NEG-C020117,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1,train,8,0,1,498732
neg,NEG-C020120,O=C1CCC(N2Cc3c(C#CCCCNC(=O)c4ccc(NC(=O)[C@@H]5NC6(CCCCC6)[C@@]6(C(=O)Nc7cc(Cl)ccc76)[C@H]5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1,train,5,0,1,423514
neg,NEG-C020121,O=C1CCC(N2Cc3cc(Br)cnc3C2=O)C(=O)N1,train,8,0,1,21419
neg,NEG-C020122,O=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1,train,5,0,1,328863
neg,NEG-C020123,O=C1CCC(N2Cc3cc(O)ccc3C2=O)C(=O)N1,train,5,0,1,38692
neg,NEG-C020124,O=C1CCC(N2Cc3ccc(C(=O)O)cc3C2=O)C(=O)N1,train,5,0,1,58136
neg,NEG-C020125,O=C1CCC(N2Cc3ccc(O)cc3C2=O)C(=O)N1,train,5,0,1,38702
neg,NEG-C020126,O=C1CCC(NC(=O)C2CCC(F)(F)C2)C(=O)N1,train,8,0,1,15575
neg,NEG-C020128,O=C1CCC(NC(=O)CCCOc2ccccc2)C(=O)N1,train,5,0,1,99516
neg,NEG-C020130,O=C1CCC(NC(=O)CCc2cccnc2)C(=O)N1,train,5,0,1,43523
neg,NEG-C020131,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,train,8,0,1,466428
neg,NEG-C020132,O=C1CCC(NC(=O)COc2ccccc2)C(=O)N1,train,5,0,1,42260
neg,NEG-C020133,O=C1CCC(NC(=O)Cc2ccc(F)cc2)C(=O)N1,train,8,0,1,40158
neg,NEG-C020134,O=C1CCC(NC(=O)Nc2cn[nH]c2-c2nccs2)C2(CCC2)N1,train,8,0,1,101343
neg,NEG-C020136,O=C1CCC(NC(=O)c2ccccc2C(F)(F)F)C(=O)N1,train,5,0,1,36757
neg,NEG-C020137,O=C1CCC(NC(=O)c2conc2C2CC2)C(=O)N1,train,5,0,1,505560
neg,NEG-C020138,O=C1CCC(c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)CN1,train,5,0,1,508956
neg,NEG-C020139,O=C1CCC=CC1(O)C(=O)OCc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,293807
neg,NEG-C020140,O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-],train,5,0,1,55509
neg,NEG-C020141,O=C1CCCC(O)=C1C(C1=C(O)CCCC1=O)c1ccc(O)cc1,train,5,0,1,254570
neg,NEG-C020142,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2,train,8,0,1,455975
neg,NEG-C020143,O=C1CCCC2=C1C(c1ccccc1Cl)N1NC(c3ccncc3)=NC1=N2,train,8,0,1,275156
neg,NEG-C020145,O=C1CCCCC2(C(=O)O)CCCN12,train,8,0,1,447117
neg,NEG-C020146,O=C1CCCCN1c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1,train,4,0,1,166306
neg,NEG-C020147,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,train,8,0,1,517766
neg,NEG-C020148,O=C1CCCCN1c1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1,train,5,0,1,317673
neg,NEG-C020149,O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1,train,5,0,1,451935
neg,NEG-C020150,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21,train,6,0,1,482698
neg,NEG-C020151,O=C1CCCN1c1ccc(NS(=O)(=O)C2CCCCC2)cc1,train,4,0,1,148476
neg,NEG-C020152,O=C1CCCN1c1ccc(S(=O)(=O)NCc2csc3c2CCCC3)cc1,train,4,0,1,259200
neg,NEG-C020153,O=C1CCCN1c1ccc(S(=O)(=O)Nc2cnc3c(c2)CCO3)cc1,train,7,0,1,168249
neg,NEG-C020154,O=C1CCCN1c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1,train,6,0,1,122549
neg,NEG-C020155,O=C1CCC[C@H](C(=O)NCc2ccc(F)cc2C(F)(F)F)N1,train,8,0,1,61210
neg,NEG-C020156,O=C1CCC[C@H](C(=O)Nc2cc(Cl)c(F)c(Cl)c2)N1,train,8,0,1,22184
neg,NEG-C020157,O=C1CCC[C@H](C(=O)Nc2cc(F)c(F)cc2N2CCCCC2)N1,train,5,0,1,182361
neg,NEG-C020158,O=C1CCC[C@H](C(=O)Nc2ccc(-c3ncc4n3CCCC4)cc2)N1,train,4,0,1,259796
neg,NEG-C020159,O=C1CCC[C@H](C(=O)Nc2ccc(Cl)cc2OC(F)F)N1,train,8,0,1,39364
neg,NEG-C020160,O=C1CCC[C@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)N1,train,8,0,1,38222
neg,NEG-C020161,O=C1CCC[C@H](C(=O)Nc2ccc(OC(F)F)c(F)c2)N1,train,8,0,1,39827
neg,NEG-C020162,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1,train,8,0,1,504396
neg,NEG-C020163,O=C1CCCc2c(O)cccc21,train,5,0,1,746
neg,NEG-C020164,O=C1CCCc2cc(C(=O)N(CCCO)Cc3cccc(Cl)c3)ccc2N1,train,2,0,1,315030
neg,NEG-C020165,O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1,train,8,0,1,478564
neg,NEG-C020169,O=C1CCN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1,train,4,0,1,442516
neg,NEG-C020170,O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC2CC2)cc1,train,5,0,1,26902
neg,NEG-C020171,O=C1CCSc2ccc(C(=O)O)cc2N1,train,8,0,1,9893
neg,NEG-C020174,O=C1CC[C@@H](C(=O)O)N1,train,4,0,1,427783
neg,NEG-C020176,O=C1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](c2ccccc2)N1,train,8,0,1,166862
neg,NEG-C020178,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1,train,6,0,1,494509
neg,NEG-C020179,O=C1CCc2cc(C(=O)Nc3ccn[nH]3)ccc2N1,train,8,0,1,38802
neg,NEG-C020180,O=C1CCc2cc(C(=O)Nc3cnn(CC4CCCO4)c3)ccc2N1,train,6,0,1,218939
neg,NEG-C020181,O=C1CCc2cc(C(=O)O)c(F)cc2N1,train,5,0,1,7934
neg,NEG-C020183,O=C1CCc2cc(NC(=O)c3ccc4c(c3)OCC(=O)N4)ccc2N1,train,5,0,1,202132
neg,NEG-C020184,O=C1CCc2cc(NC(=O)c3cncc(Br)c3)ccc2N1,train,8,0,1,83010
neg,NEG-C020185,O=C1CCc2cc(NS(=O)(=O)Cc3ccccc3F)ccc2N1Cc1ccccc1,train,8,0,1,349808
neg,NEG-C020188,O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc43)ccc2N1,train,5,0,1,466545
neg,NEG-C020189,O=C1CCc2cc(S(=O)(=O)NC(=O)Cc3ccc(Br)cc3)ccc2N1,train,5,0,1,522131
neg,NEG-C020190,O=C1CCc2cc(S(=O)(=O)NCC(O)(c3ccccc3)C(F)(F)F)cc3c2N1CC3,train,8,0,1,279608
neg,NEG-C020191,O=C1CCc2cc(S(=O)(=O)NCc3ccco3)ccc2N1,train,5,0,1,61740
neg,NEG-C020193,O=C1CCc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2N1,train,8,0,1,456197
neg,NEG-C020194,O=C1CCc2cc(S(=O)(=O)Nc3cccnn3)ccc2N1,train,5,0,1,38861
neg,NEG-C020195,O=C1CCc2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2N1,train,5,0,1,332948
neg,NEG-C020196,O=C1CCc2cccc3c(O)c(Cc4ccccc4)c(O)c1c23,train,8,0,1,275883
neg,NEG-C020197,O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1,train,8,0,1,8554
neg,NEG-C020198,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,train,16,0,1,55720
neg,NEG-C020199,O=C1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)N1,train,10,0,1,437734
neg,NEG-C020200,O=C1CN(/N=C/c2ncc(-c3ccc(Br)cc3)o2)C(=O)N1,train,2,0,1,54495
neg,NEG-C020203,O=C1CN(C(=O)c2cccc(NC(=O)CC(c3ccc(Cl)cc3)n3cccc3)c2)CCN1,train,6,0,1,364329
neg,NEG-C020204,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1,train,8,0,1,454233
neg,NEG-C020207,O=C1CN(S(=O)(=O)c2ccccc2OC(F)F)c2cccc(F)c2N1,train,5,0,1,82524
neg,NEG-C020208,O=C1CN(c2ccccc2)S(=O)(=O)N1,train,8,0,1,558909
neg,NEG-C020209,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1,train,8,0,1,521665
neg,NEG-C020210,O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1,train,5,0,1,6632
neg,NEG-C020211,O=C1CN2NC(=S)N(c3ccc(Cl)cc3)C2=CN1c1ccc(Cl)cc1,train,8,0,1,156398
neg,NEG-C020212,O=C1CN=C(c2ccccc2Cl)c2cc(Cl)sc2N1,train,5,0,1,54176
neg,NEG-C020213,O=C1CNC(=O)N1C1CN(c2nc3c(F)cccc3s2)C1,train,8,0,1,37042
neg,NEG-C020214,O=C1CNC(=O)N1C1CN(c2ncc(Br)cn2)C1,train,4,0,1,5
neg,NEG-C020215,O=C1COC2(CCN(C(=O)NC3CCCCC3)CC2)N1,train,5,0,1,78644
neg,NEG-C020216,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,train,5,0,1,491997
neg,NEG-C020217,O=C1COCC(CC2CN(C(=O)c3cccc(-n4cnnn4)c3)c3ccccc32)N1,train,5,0,1,309240
neg,NEG-C020218,O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1,train,14,0,1,403894
neg,NEG-C020219,O=C1COc2cc(Br)cc(C(=O)NCc3nncn3C3CC3)c2N1,train,5,0,1,86654
neg,NEG-C020220,O=C1COc2cc(O)ccc2-c2cc(O)c(O)cc2C1,train,8,0,1,84732
neg,NEG-C020221,O=C1COc2cc(O)ccc21,train,8,0,1,437744
neg,NEG-C020223,O=C1COc2ccc(-c3csc(NC(=O)C4CCCO4)n3)cc2N1,train,5,0,1,124449
neg,NEG-C020225,O=C1COc2ccc(C(=O)N3CCCCC3c3nc4ccccc4[nH]3)cc2N1,train,8,0,1,309085
neg,NEG-C020226,O=C1COc2ccc(NC(=O)c3cc4ccccc4s3)cc2N1,train,8,0,1,156909
neg,NEG-C020228,O=C1COc2ccc(S(=O)(=O)Nc3ccc4ncn(Cc5ccccc5)c(=O)c4c3)cc2N1,train,8,0,1,348266
neg,NEG-C020229,O=C1COc2sc(C(=O)O)cc2N1,train,5,0,1,432709
neg,NEG-C020230,O=C1CS(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21,train,12,0,2,36117
neg,NEG-C020232,O=C1CSc2cc(C(=O)O)ccc2N1,train,5,0,1,444933
neg,NEG-C020233,O=C1CSc2ccc(C(=O)O)cc2N1,train,5,0,1,444938
neg,NEG-C020235,O=C1C[C@@H](C(=O)O)NC(=O)N1,train,5,0,1,427648
neg,NEG-C020236,O=C1C[C@@H](c2c(O)cccc2O)Oc2cc(O)cc(O)c21,train,5,0,1,84796
neg,NEG-C020238,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O,train,5,0,1,84806
neg,NEG-C020239,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2c1ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2O,train,8,0,1,314542
neg,NEG-C020240,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21,train,5,0,1,84745
neg,NEG-C020241,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21,train,5,0,1,309546
neg,NEG-C020242,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21,train,12,0,2,314517
neg,NEG-C020245,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,train,8,0,1,84677
neg,NEG-C020246,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21,train,8,0,1,84573
neg,NEG-C020248,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc21,train,8,0,1,314867
neg,NEG-C020249,O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)Oc2cc(O)ccc21,train,6,0,1,314839
neg,NEG-C020250,O=C1C[C@@H](c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc2)Oc2cc(O)ccc21,train,6,0,1,387460
neg,NEG-C020251,O=C1C[C@@H](c2ccccc2)Oc2cc(O)cc(O)c21,train,5,0,1,84568
neg,NEG-C020252,O=C1C[C@@H](c2ccccc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21,train,5,0,1,314880
neg,NEG-C020253,O=C1C[C@@](O)(C(=O)O)[C@@H](C(=O)O)O1,train,5,0,1,430020
neg,NEG-C020256,O=C1C[C@H](O)[C@@H]2c3c(ccc(O)c31)-c1ccc(O)c3c1[C@@]2(O)CCC3=O,train,5,0,1,275971
neg,NEG-C020258,O=C1Cc2c(C(=O)O)ccnc2N1,train,5,0,1,437636
neg,NEG-C020259,O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1,train,5,0,1,116131
neg,NEG-C020260,O=C1Cc2cc(C(=O)O)c(Cl)cc2N1,train,5,0,1,502578
neg,NEG-C020261,O=C1Cc2cc(CCCC(=O)Nc3ccccc3N3CCCC3=O)ccc2N1,train,8,0,1,336085
neg,NEG-C020262,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1,train,4,0,1,487300
neg,NEG-C020263,O=C1Cc2cc(NC(=O)c3ccc(Br)cc3)ccc2N1,train,8,0,1,81952
neg,NEG-C020264,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,train,7,0,1,495691
neg,NEG-C020265,O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)cc1,train,5,0,1,41205
neg,NEG-C020267,O=C1NC(=Nc2c(Cl)cccc2Cl)S/C1=C\c1ccc2nccnc2c1,train,5,0,1,198062
neg,NEG-C020268,O=C1NC(=O)/C(=C/c2ccc3c(c2)OC(F)(F)O3)S1,train,4,0,1,448520
neg,NEG-C020269,O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1,train,8,0,1,198186
neg,NEG-C020271,O=C1NC(=O)/C(=C\c2c[nH]c(=O)c(-c3ccc(N4CCNCC4)nc3)c2)S1,train,5,0,1,208014
neg,NEG-C020272,O=C1NC(=O)/C(=C\c2ccc(-c3ccc(F)cc3)o2)S1,train,8,0,1,80276
neg,NEG-C020273,O=C1NC(=O)/C(=C\c2cccc(C(F)(F)F)c2)S1,train,8,0,1,19453
neg,NEG-C020275,O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1,train,5,0,1,115872
neg,NEG-C020276,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1,train,5,0,1,527170
neg,NEG-C020277,O=C1NC(=O)C(c2cn3c4c(cccc24)CCC3)C1c1c[nH]c2ccccc12,train,5,0,1,348588
neg,NEG-C020278,O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2,train,4,0,1,397949
neg,NEG-C020281,O=C1NC(=O)C2(CCCN(C(=O)Cc3ccc(O)cc3)C2)N1,train,8,0,1,96909
neg,NEG-C020282,O=C1NC(=O)C2C1C1(c3ccccc3)C(=O)C2(c2ccccc2)C(c2ccccc2)=C1c1ccccc1,train,8,0,1,412194
neg,NEG-C020283,O=C1NC(=O)C2C1Sc1c(sc(=O)n1Cc1ccccc1)C2c1c[nH]c2ccccc12,train,5,0,1,347963
neg,NEG-C020284,O=C1NC(=O)N2CCN(C(=O)c3ccnc4ccccc34)CC12,train,5,0,1,121477
neg,NEG-C020285,O=C1NC(=O)[C@@H](c2cn3c4c(cccc24)CCC3)[C@@H]1c1c[nH]c2ccccc12,train,5,0,1,348578
neg,NEG-C020286,O=C1NC(=O)[C@@H]2CN(C(=O)NCC3CCCCC3(F)F)C[C@H]12,train,5,0,1,73041
neg,NEG-C020287,O=C1NC(=O)c2c(O)c(-c3ccccc3)c(O)c3cccc1c23,train,11,0,2,198216
neg,NEG-C020288,O=C1NC(=O)c2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21,train,5,0,1,273523
neg,NEG-C020289,O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21,train,4,0,1,536958
neg,NEG-C020292,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1c[nH]c2ccccc12,train,5,0,1,331861
neg,NEG-C020293,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1ccccc1,train,4,0,1,280011
neg,NEG-C020294,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1cnc[nH]1,train,5,0,1,168794
neg,NEG-C020295,O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1Cc1ccccc1,train,5,0,1,199015
neg,NEG-C020296,O=C1NC(c2ccc(OC(F)(F)F)cc2)=NC12CCNCC2,train,14,0,1,60844
neg,NEG-C020297,O=C1NC(c2ccc([N+](=O)[O-])cc2)Nc2ccccc21,train,5,0,1,56671
neg,NEG-C020298,O=C1NC(c2ccc3c(c2)OCO3)Nc2c1sc(=S)n2-c1ccccc1,train,8,0,1,199271
neg,NEG-C020299,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,train,8,0,1,516311
neg,NEG-C020300,O=C1NC2=C(C(=O)N(CC3CCCO3)C2)C(c2ccccc2Cl)N1,train,16,0,1,170197
neg,NEG-C020301,O=C1NCC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@H]12,train,5,0,1,304346
neg,NEG-C020302,O=C1NCC(O)n2c1cc(Br)c2Br,train,5,0,1,432732
neg,NEG-C020306,O=C1NCCCn2cc(S(=O)(=O)NCc3ccc(OC(F)(F)F)cc3)cc21,train,8,0,1,126237
neg,NEG-C020309,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,train,5,0,1,457917
neg,NEG-C020310,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,train,3,0,1,526160
neg,NEG-C020311,O=C1NCCN1c1cc(NC(=O)C2(C(=O)O)CC2)ccc1Cl,train,8,0,1,60478
neg,NEG-C020312,O=C1NCCN1c1cccc(NC(=O)C2(c3ccccc3)CCC2)c1,train,1,0,1,284791
neg,NEG-C020313,O=C1NCCc2[nH]c(-c3ccncc3)cc21,train,4,0,1,22631
neg,NEG-C020315,O=C1NCc2cc(NC(=O)N3CCCC(F)C3)cnc21,train,8,0,1,43319
neg,NEG-C020316,O=C1NCc2nc3ccccc3c(=O)n2C1Cc1c[nH]c2ccccc12,train,2,0,1,275686
neg,NEG-C020317,O=C1NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1Cl,train,4,0,1,198782
neg,NEG-C020318,O=C1NN=C(CS(=O)(=O)c2ccccc2)Oc2ccccc21,train,5,0,1,84130
neg,NEG-C020320,O=C1NS(=O)(=O)c2ccccc21,train,24,0,1,432678
neg,NEG-C020321,O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12,train,5,0,1,15963
neg,NEG-C020322,O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3,train,5,0,1,59985
neg,NEG-C020323,O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O,train,5,0,1,435833
neg,NEG-C020324,O=C1N[C@H](C(=O)O)CS1,train,4,0,1,424701
neg,NEG-C020325,O=C1N[C@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl,train,5,0,1,374822
neg,NEG-C020326,O=C1Nc2cc(O)ccc2C1=O,train,5,0,1,437157
neg,NEG-C020328,O=C1Nc2ccc(Br)cc2/C1=C/c1cc(O)c(O)c(Br)c1,train,5,0,1,515467
neg,NEG-C020329,O=C1Nc2ccc(Br)cc2C1(O)Cc1ccccn1,train,10,0,2,55887
neg,NEG-C020330,O=C1Nc2ccc(C(=O)c3ccco3)cc2/C1=C/c1cc(Cl)c(O)c(Cl)c1,train,5,0,1,273456
neg,NEG-C020331,O=C1Nc2ccc(CN3C(=O)CSC3=O)cc2/C1=C/c1cc(CN2CCOCC2)c[nH]1,train,5,0,1,334631
neg,NEG-C020332,O=C1Nc2ccc(Cl)cc2/C1=C/c1cc(Br)c(O)c(Br)c1,train,8,0,1,115389
neg,NEG-C020336,O=C1Nc2ccc(O)cc2O[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,70568
neg,NEG-C020339,O=C1Nc2ccc(S(=O)(=O)NCc3ccco3)c3cccc1c23,train,5,0,1,117610
neg,NEG-C020340,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23,train,16,0,2,453099
neg,NEG-C020345,O=C1Nc2ccccc2C1C1CCN(C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1,train,6,0,1,397613
neg,NEG-C020346,O=C1Nc2ccccc2C2(CCN(C[C@@H](Cc3ccccc3)Nc3nc4ccc(F)cc4s3)CC2)N1,train,5,0,1,398360
neg,NEG-C020348,O=C1Nc2ccccc2OC1CC(=O)N1CCC(c2c[nH]c3ncccc23)CC1,train,8,0,1,334525
neg,NEG-C020349,O=C1Nc2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1,train,16,0,1,56509
neg,NEG-C020350,O=C1Nc2ccccc2S(=O)(=O)N1Cc1ccccc1,train,5,0,1,58086
neg,NEG-C020352,O=C1OC(C(=O)NCC2(O)CCCCC2)Cc2ccccc21,train,8,0,1,185572
neg,NEG-C020355,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,train,13,0,1,274179
neg,NEG-C020356,O=C1OC(c2ccc(O)cc2)C(O)=C1Cc1ccccc1,train,5,0,1,160507
neg,NEG-C020358,O=C1OC(c2ccc(O)cc2)Cc2cccc(O)c21,train,5,0,1,84632
neg,NEG-C020359,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21,train,5,0,1,489198
neg,NEG-C020360,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21,train,5,0,1,466557
neg,NEG-C020362,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cccc3cccc1c23,train,5,0,1,361459
neg,NEG-C020363,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,train,21,0,1,273590
neg,NEG-C020364,O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I,train,8,0,1,302435
neg,NEG-C020365,O=C1OC2(c3ccccc31)c1ccc(O)c(O)c1Oc1c2ccc(O)c1O,train,8,0,1,273632
neg,NEG-C020366,O=C1OC2C(Sc3ccc(Cl)cc3)[C@H]3C[C@H]2C1C3C(=O)O,train,10,0,1,85437
neg,NEG-C020369,O=C1O[C@@H](c2ccc(O)cc2)Cc2cccc(O)c21,train,5,0,1,84615
neg,NEG-C020370,O=C1O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c1cc(O)c(O)c2O,train,8,0,1,42691
neg,NEG-C020371,O=C1O[C@H](CO)[C@@H](O)[C@H]1O,train,4,0,1,557266
neg,NEG-C020372,O=C1O[C@H]([C@@H](O)CO)C(O)=C1OP(=O)(O)O,train,8,0,1,431094
neg,NEG-C020373,O=C1O[C@H]([C@@H](O)CO)C(O)=C1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,31873
neg,NEG-C020375,O=C1O[C@H]2[C@@H]3OC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC[C@H]2O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]3OC(=O)c2cc(O)c(O)c3c2[C@@H]2C1=CC(=O)[C@](O)(O3)C2(O)O,train,3,0,1,419967
neg,NEG-C020378,O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12,train,5,0,1,412394
neg,NEG-C020379,O=C1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O,train,4,0,1,70578
neg,NEG-C020380,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(O)cc2)N1Cc1ccc2c(c1)OCO2,train,8,0,1,373453
neg,NEG-C020381,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO,train,8,0,1,495566
neg,NEG-C020382,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO,train,8,0,1,494576
neg,NEG-C020384,O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1,train,8,0,1,404972
neg,NEG-C020385,O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1c1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2,train,8,0,1,405150
neg,NEG-C020386,O=C1c2c(O)cc(O)cc2OC1(O)Cc1ccc(O)cc1,train,5,0,1,84791
neg,NEG-C020387,O=C1c2c(O)cc(O)cc2OC12c1c(cc(O)c3c1OC(c1ccc(O)cc1)C(O)C3)OC2(O)c1ccc(O)cc1,train,5,0,1,405076
neg,NEG-C020388,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)[C@@H]1O,train,5,0,1,314615
neg,NEG-C020390,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@H]1[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1,train,8,0,1,405053
neg,NEG-C020391,O=C1c2c(O)cc(O)cc2O[C@H](c2c(O)cccc2O)[C@H]1O,train,5,0,1,512273
neg,NEG-C020392,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,train,12,0,1,512251
neg,NEG-C020393,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,314602
neg,NEG-C020394,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,train,5,0,1,404904
neg,NEG-C020395,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@@H]1[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1,train,5,0,1,405044
neg,NEG-C020397,O=C1c2c(O)cc(OC3OC(CO)C(O)C(O)C3O)cc2OC(c2ccc(O)cc2)C1O,train,5,0,1,314512
neg,NEG-C020398,O=C1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,train,8,0,1,314642
neg,NEG-C020399,O=C1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O,train,5,0,1,314524
neg,NEG-C020403,O=C1c2c(cc(O)c(C3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O)O[C@H](c2ccc(O)c(O)c2)[C@H]1O,train,5,0,1,314597
neg,NEG-C020404,O=C1c2cc(CO)cc(O)c2C(=O)c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cccc21,train,8,0,1,309476
neg,NEG-C020406,O=C1c2cc(O)cc(O)c2C(=O)c2c(O)cc(CO)cc21,train,4,0,1,81796
neg,NEG-C020407,O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@H](O)CO)cc21,train,5,0,1,362803
neg,NEG-C020408,O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21,train,12,0,1,455743
neg,NEG-C020409,O=C1c2ccc(O)cc2OCC1c1ccc(O)cc1,train,8,0,1,84581
neg,NEG-C020410,O=C1c2ccc(O)cc2OC[C@@H]1c1ccc(O)cc1,train,8,0,1,84624
neg,NEG-C020411,O=C1c2ccc(O)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O,train,5,0,1,512283
neg,NEG-C020413,O=C1c2ccccc2C(=O)N1CSCc1cc(=O)[nH]c(=O)[nH]1,train,5,0,1,56786
neg,NEG-C020414,O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,train,4,0,1,80328
neg,NEG-C020415,O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21,train,6,0,1,455762
neg,NEG-C020418,O=C1c2ccccc2C(=O)c2c1cc(O)c(O)c2O,train,6,0,1,80333
neg,NEG-C020420,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)Nc1ccc(C(F)(F)F)cc1)c(O)c2O,train,8,0,1,302464
neg,NEG-C020422,O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,train,5,0,1,455749
neg,NEG-C020424,O=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1,train,2,0,1,316403
neg,NEG-C020425,O=C1c2ccccc2C(O)(c2ccccc2)N1c1ccc(I)cc1,train,5,0,1,274102
neg,NEG-C020426,O=C1c2ccccc2C(O)N1CCN1C(=O)c2ccccc2C1O,train,16,0,1,204330
neg,NEG-C020427,O=C1c2ccccc2C2(O)N(c3ccccc3)C(=S)N(c3ccccc3)C12O,train,8,0,1,328364
neg,NEG-C020428,O=C1c2ccccc2CCC1C1(O)C(=O)Nc2ccc(Cl)cc21,train,10,0,2,199887
neg,NEG-C020430,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C(=O)O,train,5,0,1,428623
neg,NEG-C020431,O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO,train,4,0,1,428873
neg,NEG-C020432,O=C[C@H](Nc1ccc([N+](=O)[O-])c2nonc12)[C@@H](O)[C@H](O)[C@H](O)CO,train,5,0,1,27104
neg,NEG-C020433,O=C[C@H](O)[C@@H](O)[C@@H](O)CO,train,4,0,1,426819
neg,NEG-C020437,O=C[C@H](O)[C@H](O)[C@H](O)CO,train,3,0,1,426829
neg,NEG-C020438,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,train,5,0,1,426941
neg,NEG-C020441,O=Cc1c(O)cc(O)cc1O,train,5,0,1,433058
neg,NEG-C020443,O=Cc1c[nH]c2cc(Br)c(Br)cc12,train,6,0,1,443739
neg,NEG-C020444,O=Cc1c[nH]c2cccc(O)c12,train,8,0,1,444845
neg,NEG-C020445,O=Cc1c[nH]c2ccccc12,train,6,0,1,444798
neg,NEG-C020447,O=Cc1cc(O)c(O)c(O)c1,train,7,0,1,433051
neg,NEG-C020451,O=Cc1ccc(O)cc1,train,5,0,1,432952
neg,NEG-C020454,O=Cc1nccc2c1[nH]c1ccccc12,train,5,0,1,34814
neg,NEG-C020456,O=Nc1c(-c2c(O)[nH]c3ccc(F)cc23)[nH]c2ccccc12,train,8,0,1,115988
neg,NEG-C020458,O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12,train,5,0,1,116633
neg,NEG-C020459,O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12,train,5,0,1,558702
neg,NEG-C020460,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12,train,2,0,1,460563
neg,NEG-C020461,O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,229569
neg,NEG-C020463,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,429252
neg,NEG-C020464,O=P(O)(O)Oc1c[nH]c2ccc(Br)c(Cl)c12,train,4,0,1,437241
neg,NEG-C020466,O=S(=O)(CC1CCCO1)Nc1ccccc1O,train,5,0,1,16968
neg,NEG-C020467,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1,train,5,0,1,471909
neg,NEG-C020468,O=S(=O)(CCC(F)(F)F)NCc1cncc(-c2ccco2)c1,train,8,0,1,39850
neg,NEG-C020469,O=S(=O)(CCC1CC1)N1CCCC1c1ncc(-c2ccccc2)[nH]1,train,8,0,1,227756
neg,NEG-C020472,O=S(=O)(CCCOc1ccc2c(c1)OCO2)NCC1CCCCC1,train,5,0,1,195305
neg,NEG-C020473,O=S(=O)(CCOc1ccccc1)Nc1cccc(Cl)c1,train,8,0,1,60633
neg,NEG-C020477,O=S(=O)(CCc1ccccc1)NC1CN(c2ccccn2)C1,train,8,0,1,138017
neg,NEG-C020478,O=S(=O)(Cc1cc(F)ccc1F)N1CC(Cn2cc(Br)cn2)C1,train,5,0,1,60008
neg,NEG-C020479,O=S(=O)(Cc1cc(F)ccc1F)NCC(c1ccco1)c1cccs1,train,5,0,1,161682
neg,NEG-C020481,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,train,8,0,1,518677
neg,NEG-C020482,O=S(=O)(Cc1ccc(C(F)(F)F)cc1)N1CC(Cn2cc(Br)cn2)C1,train,8,0,1,88984
neg,NEG-C020483,O=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC1CCN(S(=O)(=O)C2CC2)CC1,train,8,0,1,189534
neg,NEG-C020484,O=S(=O)(Cc1ccc(F)c(Cl)c1)NC1CCCOCC1,train,8,0,1,46449
neg,NEG-C020486,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1,train,8,0,1,449114
neg,NEG-C020487,O=S(=O)(Cc1cccc(F)c1)NCC1(O)CCOCC1,train,8,0,1,48676
neg,NEG-C020488,O=S(=O)(Cc1ccccc1)N1C=Cc2ccccc2C1c1c[nH]c2ccccc12,train,8,0,1,362318
neg,NEG-C020489,O=S(=O)(Cc1ccccc1)Nc1ccc(Cl)cc1Cl,train,5,0,1,36456
neg,NEG-C020490,O=S(=O)(Cc1ccccc1)Nc1cnc(N2CCCC2)nc1,train,5,0,1,100284
neg,NEG-C020492,O=S(=O)(Cc1ccccc1F)NC[C@H]1CC[C@@H](c2ncn[nH]2)O1,train,8,0,1,68533
neg,NEG-C020494,O=S(=O)(NC1(c2nc(-c3cccnc3)no2)CCCCC1)c1cccs1,train,8,0,1,172671
neg,NEG-C020495,O=S(=O)(NC1CC(Cn2cccn2)C1)c1cnc2ccsc2c1,train,8,0,1,94288
neg,NEG-C020497,O=S(=O)(NC1CCC(O)CC1)c1cnn(C2CCOC2)c1,train,5,0,1,52123
neg,NEG-C020498,O=S(=O)(NC1CCCCC1)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NC3CCCCC3)ccc1-2,train,5,0,1,380773
neg,NEG-C020499,O=S(=O)(NC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,train,8,0,1,215955
neg,NEG-C020500,O=S(=O)(NC1CCCCCC1)c1ccc(-c2cc(C(F)(F)F)on2)o1,train,8,0,1,95556
neg,NEG-C020501,O=S(=O)(NC1CCCCCC1)c1ccc(OC(F)F)cc1,train,5,0,1,454882
neg,NEG-C020502,O=S(=O)(NC1CCCN(Cc2nnc3n2CCC3)C1)C1CC1,train,4,0,1,78788
neg,NEG-C020504,O=S(=O)(NC1CCCc2ccccc21)c1cn[nH]c1,train,8,0,1,43447
neg,NEG-C020506,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,train,8,0,1,451708
neg,NEG-C020509,O=S(=O)(NC1CCOC2(CCOC2)C1)c1cn[nH]c1,train,5,0,1,17984
neg,NEG-C020511,O=S(=O)(NC1CN(c2ccccn2)C1)c1cc(F)cc(F)c1,train,8,0,1,59184
neg,NEG-C020512,O=S(=O)(NCC(F)(F)F)c1cnn(C2CCOCC2)c1,train,8,0,1,4254
neg,NEG-C020514,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc(C(F)(F)F)c1,train,8,0,1,462104
neg,NEG-C020515,O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc2ccccc12,train,8,0,1,250809
neg,NEG-C020517,O=S(=O)(NCC(O)c1ccc(-n2cccn2)cc1)C1CC1,train,8,0,1,69192
neg,NEG-C020518,O=S(=O)(NCC(c1ccccc1)S(=O)(=O)c1cccs1)c1cccs1,train,5,0,1,125274
neg,NEG-C020519,O=S(=O)(NCC(c1ccsc1)c1ccco1)c1cccc(C(F)(F)F)c1,train,8,0,1,159374
neg,NEG-C020520,O=S(=O)(NCC1(N2CCSCC2)CCOCC1)c1ccccc1OC(F)(F)F,train,8,0,1,189526
neg,NEG-C020522,O=S(=O)(NCC1(O)CCOC1)c1ccc(C(F)(F)F)cc1,train,8,0,1,449771
neg,NEG-C020523,O=S(=O)(NCC1(c2ccsc2)CCCC1)c1cccnc1,train,8,0,1,99137
neg,NEG-C020524,O=S(=O)(NCC1CC1)c1ccc(Nc2nccc(N3CCCc4cc(O)ccc43)n2)cc1,train,4,0,1,355235
neg,NEG-C020525,O=S(=O)(NCC1CCCN(c2nccs2)C1)c1cccc(-c2ccc(Cl)cc2)c1,train,6,0,1,312308
neg,NEG-C020526,O=S(=O)(NCC1CCCO1)c1ccc(Br)s1,train,4,0,1,440850
neg,NEG-C020528,O=S(=O)(NCC1CCOCC1)c1ccc(Br)s1,train,8,0,1,447032
neg,NEG-C020529,O=S(=O)(NCCC1=CCCCC1)c1ccc(-c2cc(C(F)(F)F)on2)o1,train,8,0,1,130275
neg,NEG-C020530,O=S(=O)(NCCCCCNS(=O)(=O)c1ccc(Cl)nc1)c1ccc(Cl)nc1,train,7,0,1,98157
neg,NEG-C020533,O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12,train,3,0,1,281122
neg,NEG-C020534,O=S(=O)(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccccc1C(F)(F)F,train,8,0,1,240065
neg,NEG-C020535,O=S(=O)(NCCSSCCNS(=O)(=O)c1cc(Cl)ccc1Cl)c1cc(Cl)ccc1Cl,train,8,0,1,125391
neg,NEG-C020536,O=S(=O)(NCCc1c[nH]c2ncccc12)c1ccc(Br)s1,train,8,0,1,37651
neg,NEG-C020538,O=S(=O)(NCCc1ccoc1)c1cccc(C(F)(F)F)c1,train,8,0,1,38206
neg,NEG-C020539,O=S(=O)(NCCc1csc(-c2ccc(F)cc2)n1)c1cccc(Cl)c1,train,5,0,1,158661
neg,NEG-C020540,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,train,5,0,1,452365
neg,NEG-C020541,O=S(=O)(NCCn1ccn2nc(-c3ccco3)cc12)c1ccc(C(F)(F)F)cc1,train,8,0,1,201739
neg,NEG-C020542,O=S(=O)(NC[C@H](O)Cc1ccccc1)c1ccc(Cl)s1,train,8,0,1,507344
neg,NEG-C020543,O=S(=O)(NC[C@H]1CC[C@@H](c2ncn[nH]2)O1)c1ccc(F)cc1F,train,8,0,1,41444
neg,NEG-C020544,O=S(=O)(NCc1cc(C(F)F)on1)c1ccc2c(c1)CCCO2,train,5,0,1,60721
neg,NEG-C020546,O=S(=O)(NCc1ccc(Br)cc1)c1ccc2c(c1)-c1oncc1CO2,train,5,0,1,157120
neg,NEG-C020547,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Br)s1,train,8,0,1,448674
neg,NEG-C020548,O=S(=O)(NCc1ccc(Cl)cc1)c1ccc(Cl)nc1,train,8,0,1,448911
neg,NEG-C020549,O=S(=O)(NCc1ccc(Cl)cc1Cl)c1cccs1,train,5,0,1,20465
neg,NEG-C020550,O=S(=O)(NCc1ccc(F)cc1)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,train,5,0,1,302826
neg,NEG-C020551,O=S(=O)(NCc1cccc(I)c1)N1CCOCC1,train,8,0,1,16287
neg,NEG-C020552,O=S(=O)(NCc1cccnc1)c1ccc(Br)s1,train,5,0,1,8755
neg,NEG-C020554,O=S(=O)(NCc1cccnc1-c1cccs1)c1ccc2c(c1)CCCC2,train,5,0,1,282506
neg,NEG-C020556,O=S(=O)(NCc1ccco1)c1ccc(Br)s1,train,5,0,1,445018
neg,NEG-C020558,O=S(=O)(NCc1ccco1)c1cccc2c(S(=O)(=O)NCc3ccco3)cccc12,train,8,0,1,278099
neg,NEG-C020559,O=S(=O)(NCc1ccco1)c1cnc(Cl)c(Cl)c1,train,8,0,1,7573
neg,NEG-C020560,O=S(=O)(NCc1cccs1)c1cc(-c2noc(C3CCCC3)n2)cs1,train,5,0,1,131161
neg,NEG-C020563,O=S(=O)(NCc1ccnc(-c2ccsc2)c1)c1ccccc1C(F)(F)F,train,5,0,1,157740
neg,NEG-C020564,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,train,8,0,1,448880
neg,NEG-C020565,O=S(=O)(NCc1ccncc1)c1ccc2c(c1)OCCO2,train,5,0,1,61750
neg,NEG-C020566,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1,train,5,0,1,450124
neg,NEG-C020567,O=S(=O)(NCc1cncc(-c2ccco2)c1)c1ccccc1Cl,train,4,0,1,118575
neg,NEG-C020568,O=S(=O)(NN=C1CCCCCC1)c1ccc(Cl)cc1,train,5,0,1,46499
neg,NEG-C020569,O=S(=O)(NNc1ccc(Cl)nn1)c1ccc(Cl)cc1,train,8,0,1,7585
neg,NEG-C020570,O=S(=O)(NNc1cccc(Cl)n1)c1ccc(Br)cc1,train,5,0,1,20344
neg,NEG-C020571,O=S(=O)(N[C@@H](c1ccccc1)[C@@H](NS(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F,train,8,0,1,120692
neg,NEG-C020573,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,train,4,0,1,550239
neg,NEG-C020574,O=S(=O)(N[C@@H]1COC[C@H](n2c3ccc(Cl)cc3c3cc(Cl)ccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,train,6,0,1,361914
neg,NEG-C020575,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3CCc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,train,7,0,1,391963
neg,NEG-C020579,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2,train,8,0,1,515944
neg,NEG-C020584,O=S(=O)(Nc1ccc(Br)cc1)N1CCCC1,train,10,0,1,3078
neg,NEG-C020585,O=S(=O)(Nc1ccc(Br)cn1)c1ccccc1,train,5,0,1,20359
neg,NEG-C020588,O=S(=O)(Nc1ccc(Cl)cn1)c1cc(-c2noc(C3CCCC3)n2)cs1,train,5,0,1,122823
neg,NEG-C020590,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1ccc2c(c1)CCCC2,train,7,0,1,254090
neg,NEG-C020592,O=S(=O)(Nc1ccc(F)cc1)c1ccccc1,train,8,0,1,21891
neg,NEG-C020593,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1,train,8,0,1,485877
neg,NEG-C020596,O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1Cl,train,5,0,1,304809
neg,NEG-C020597,O=S(=O)(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(F)cc1,train,5,0,1,164467
neg,NEG-C020598,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(-c2nnc(C3CCC3)o2)o1,train,4,0,1,207733
neg,NEG-C020599,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)nc1,train,8,0,1,36570
neg,NEG-C020600,O=S(=O)(Nc1ccc2c(c1)OCO2)c1ccc2ccccc2c1,train,5,0,1,158324
neg,NEG-C020602,O=S(=O)(Nc1ccc2oc3c(c2c1)CCCC3)c1ccccc1,train,4,0,1,208175
neg,NEG-C020606,O=S(=O)(Nc1cccc(F)c1)c1ccc(-c2ccccc2)cc1,train,6,0,1,200219
neg,NEG-C020607,O=S(=O)(Nc1cccc(F)c1)c1ccc2ncccc2c1,train,8,0,1,82552
neg,NEG-C020608,O=S(=O)(Nc1cccc(O)c1F)c1cccc2ccccc12,train,8,0,1,117459
neg,NEG-C020609,O=S(=O)(Nc1cccc2cccnc12)c1ccc(Cl)c(Cl)c1,train,5,0,1,80927
neg,NEG-C020610,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1,train,6,0,1,458428
neg,NEG-C020611,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,train,8,0,1,537050
neg,NEG-C020612,O=S(=O)(Nc1ccccc1Cc1nc(-c2cccnc2)no1)c1ccc2c(c1)CCCC2,train,8,0,1,363945
neg,NEG-C020613,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,train,4,0,1,509146
neg,NEG-C020614,O=S(=O)(Nc1cccn2cnnc12)c1ccc2c(c1)CCC2,train,6,0,1,88306
neg,NEG-C020615,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,train,5,0,1,506547
neg,NEG-C020616,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,train,8,0,1,506539
neg,NEG-C020617,O=S(=O)(Nc1cccnc1)c1ccc(Cl)c2ccccc12,train,8,0,1,82244
neg,NEG-C020619,O=S(=O)(Nc1cnc(C2CC2)nc1)c1ccsc1,train,8,0,1,11788
neg,NEG-C020620,O=S(=O)(Nc1cnc(CC2CC2)nc1)c1c[nH]c(C(F)(F)F)c1,train,8,0,1,39983
neg,NEG-C020622,O=S(=O)(Nc1cnc(N2CCCC2)nc1)c1ccccc1Cl,train,8,0,1,63179
neg,NEG-C020623,O=S(=O)(Nc1cnc2c(c1)CCC2)c1cccc2c1OCO2,train,5,0,1,88060
neg,NEG-C020624,O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(F)cc1,train,6,0,1,82583
neg,NEG-C020626,O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1ccc(OC(F)(F)F)cc1,train,5,0,1,134051
neg,NEG-C020628,O=S(=O)(Nc1cnn(CC2CCCO2)c1)c1cccc(Br)c1,train,8,0,1,65078
neg,NEG-C020629,O=S(=O)(Nc1cnn(CC2CCOCC2)c1)C1CCCCC1,train,6,0,1,114379
neg,NEG-C020631,O=S(=O)(Nc1cnn2c1CCCC2)c1ccc(CC(F)(F)F)cc1,train,5,0,1,92592
neg,NEG-C020634,O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl,train,5,0,1,444007
neg,NEG-C020635,O=S(=O)(Nc1nccs1)c1cccc(C(F)(F)F)c1,train,8,0,1,6854
neg,NEG-C020637,O=S(=O)(O)CC(O)CN1CCN(CCO)CC1,train,8,0,1,443650
neg,NEG-C020638,O=S(=O)(O)CCCS(=O)(=O)O,train,16,0,1,419418
neg,NEG-C020639,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,train,8,0,1,436563
neg,NEG-C020642,O=S(=O)(O)CCO,train,5,0,1,404838
neg,NEG-C020643,O=S(=O)(O)CCS,train,4,0,1,404834
neg,NEG-C020644,O=S(=O)(O)CCSSCCS(=O)(=O)O,train,5,0,1,424567
neg,NEG-C020645,O=S(=O)(O)NC1CCCCC1,train,5,0,1,429100
neg,NEG-C020646,O=S(=O)(O)ON=C(Cc1ccccc1)SC1OC(CO)C(O)C(O)C1O,train,8,0,1,74993
neg,NEG-C020647,O=S(=O)(O)Oc1c[nH]c2ccccc12,train,5,0,1,558863
neg,NEG-C020649,O=S(=O)(O)c1cc(Cl)cc(Cl)c1O,train,5,0,1,500944
neg,NEG-C020651,O=S(=O)(O)c1cc(O)ccc1O,train,26,0,1,429981
neg,NEG-C020652,O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,train,5,0,1,117615
neg,NEG-C020654,O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1,train,16,0,1,36184
neg,NEG-C020656,O=S(=O)(c1cc(Cl)ccc1F)N1CCCC(c2ncc[nH]2)C1,train,5,0,1,62862
neg,NEG-C020658,O=S(=O)(c1ccc2c(c1)Cc1cc(S(=O)(=O)N3CCCC3)ccc1-2)N1CCCC1,train,4,0,1,317899
neg,NEG-C020659,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,train,16,0,2,506460
neg,NEG-C020660,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,train,8,0,1,507499
neg,NEG-C020661,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,train,6,0,1,467938
neg,NEG-C020663,O=S(=O)(c1cccs1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,train,1,0,1,295540
neg,NEG-C020664,O=S(=O)(c1cnccc1Nc1cccc(C(F)(F)F)c1)N1CCOCC1,train,5,0,1,126193
neg,NEG-C020666,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1,train,5,0,1,284106
neg,NEG-C020668,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccccc2)C1,train,5,0,1,287255
neg,NEG-C020669,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1,train,5,0,1,530236
neg,NEG-C020672,O=S1(=O)N=C(Nc2nnc(SCc3ccccc3Cl)s2)c2ccccc21,train,8,0,1,116387
neg,NEG-C020674,O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21,train,5,0,1,238529
neg,NEG-C020675,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1,train,5,0,1,558958
neg,NEG-C020676,O=[N+]([O-])c1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12,train,8,0,1,34300
neg,NEG-C020678,O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NNC(=S)Nc1ccc(F)cc1,train,5,0,1,80715
neg,NEG-C020679,O=[N+]([O-])c1cc(Nc2ccc3nonc3c2[N+](=O)[O-])ccc1Cl,train,8,0,1,34308
neg,NEG-C020680,O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,train,6,0,1,273772
neg,NEG-C020681,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1,train,5,0,1,481382
neg,NEG-C020683,O=[N+]([O-])c1ccc(NCc2ccccc2)c2nonc12,train,5,0,1,36219
neg,NEG-C020685,O=[N+]([O-])c1ccc(O)c2ncccc12,train,4,0,1,559519
neg,NEG-C020686,O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1,train,8,0,1,54221
neg,NEG-C020687,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1,train,16,0,1,460872
neg,NEG-C020688,O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(Br)cc1,train,8,0,1,34889
neg,NEG-C020689,O=c1[nH][nH]c2cc(F)ccc12,train,5,0,1,432477
neg,NEG-C020690,O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2,train,5,0,1,56392
neg,NEG-C020691,O=c1[nH]c(-c2ccnc(-n3cccn3)c2)nc2cc(-c3ccc(F)cc3)sc12,train,5,0,1,273513
neg,NEG-C020694,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,train,8,0,1,2908
neg,NEG-C020695,O=c1[nH]c(=O)c2sc3nc(Cc4ccccc4)cc(C(F)(F)F)c3c2[nH]1,train,16,0,2,155642
neg,NEG-C020696,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br,train,5,0,1,13904
neg,NEG-C020697,O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1F,train,5,0,1,440056
neg,NEG-C020698,O=c1[nH]c(=O)n([C@H]2CC[C@@H](CO)O2)cc1I,train,5,0,1,440096
neg,NEG-C020701,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1C(F)(F)F,train,28,0,1,1309
neg,NEG-C020702,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Cl,train,5,0,1,439915
neg,NEG-C020706,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,train,7,0,1,471811
neg,NEG-C020707,O=c1[nH]c(=S)[nH]c2scc(-c3ccc(Br)cc3)c12,train,16,0,2,34375
neg,NEG-C020709,O=c1[nH]c(C2CC2)nc2c1CN(c1ccc(C(F)(F)F)cn1)C2,train,5,0,1,85771
neg,NEG-C020710,O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12,train,5,0,1,522215
neg,NEG-C020713,O=c1[nH]c(Cc2cccc3c2OCO3)nc2cc(Cl)ccc12,train,5,0,1,116337
neg,NEG-C020714,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,train,6,0,1,532492
neg,NEG-C020715,O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(F)cc(F)c23)nc2c1CCCC2,train,5,0,1,340534
neg,NEG-C020717,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,train,8,0,1,458759
neg,NEG-C020719,O=c1[nH]c(NC2CCCCC2)nc2scc(-c3ccccc3)c12,train,12,0,2,214099
neg,NEG-C020720,O=c1[nH]c(O)c(/C=C2\C=Nc3ccccc32)[nH]1,train,5,0,1,35330
neg,NEG-C020721,O=c1[nH]c(SCCOc2ccc(Cl)cc2)nc(O)c1Cc1ccccc1,train,8,0,1,242855
neg,NEG-C020722,O=c1[nH]c(SCc2ccccc2)nc2sc3c(c12)CCCC3,train,5,0,1,164898
neg,NEG-C020723,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2,train,7,0,1,547174
neg,NEG-C020724,O=c1[nH]c2c(cnn2-c2ccccc2)c(O)c1-c1ccccc1,train,8,0,1,199187
neg,NEG-C020725,O=c1[nH]c2c(oc3ccc(Cl)cc32)c(=O)n1-c1ccccc1,train,8,0,1,155523
neg,NEG-C020726,O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O,train,16,0,1,63401
neg,NEG-C020727,O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O,train,8,0,1,115439
neg,NEG-C020730,O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O,train,5,0,1,436720
neg,NEG-C020734,O=c1[nH]c2ccc(S(=O)(=O)N3CCOC4(CCCC4)C3)cc2o1,train,8,0,1,99751
neg,NEG-C020737,O=c1[nH]c2ccccc2c(-c2cccc(O)c2)c1O,train,4,0,1,82983
neg,NEG-C020738,O=c1[nH]c2ccccc2c(=O)n1-c1ccc(Br)cc1,train,8,0,1,80352
neg,NEG-C020741,O=c1[nH]c2ccccc2c(=O)n1CCSC1=NCCS1,train,10,0,1,40312
neg,NEG-C020742,O=c1[nH]c2ccccc2c(=O)n1CCSc1ccc(F)cc1,train,8,0,1,119137
neg,NEG-C020743,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,train,5,0,1,509133
neg,NEG-C020744,O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3[nH]c4cc5ncnc5cc4nc3-c3ccccc3)cc2)CC1,train,6,0,1,413650
neg,NEG-C020745,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,train,4,0,1,337128
neg,NEG-C020747,O=c1[nH]c2nc(NCc3ccccc3Cl)ncc2c(=O)n1C1CCCC1,train,5,0,1,208970
neg,NEG-C020748,O=c1[nH]cc(CO)c(=O)[nH]1,train,5,0,1,427643
neg,NEG-C020749,O=c1[nH]cc(F)c(=O)[nH]1,train,8,0,1,500179
neg,NEG-C020750,O=c1[nH]cc(S(=O)(=O)N2CCc3ccccc3C2)c(=O)[nH]1,train,8,0,1,40572
neg,NEG-C020752,O=c1[nH]cc([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,train,5,0,1,441377
neg,NEG-C020753,O=c1[nH]ccc2c(O)cccc12,train,5,0,1,444858
neg,NEG-C020754,O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12,train,10,0,1,69119
neg,NEG-C020755,O=c1[nH]cccc1-c1nc(-c2ccccc2Br)no1,train,4,0,1,54130
neg,NEG-C020756,O=c1[nH]cnc2c(N3CCC(c4ccc(F)c(F)c4)CC3)nccc12,train,5,0,1,203429
neg,NEG-C020757,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,train,10,0,1,524681
neg,NEG-C020758,O=c1[nH]n2c(=O)c3c([nH]c2c1Cc1cccc(Br)c1)CCCC3,train,5,0,1,163154
neg,NEG-C020759,O=c1[nH]nc(C2C(C3CC3)CCN2c2ncnc3ccccc23)[nH]1,train,5,0,1,173114
neg,NEG-C020760,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,train,8,0,1,451948
neg,NEG-C020762,O=c1[nH]nc(SCc2cccc(F)c2)n2nc(-c3ccc(F)cc3)cc12,train,5,0,1,198347
neg,NEG-C020763,O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc2c(c1)OCCO2,train,4,0,1,453125
neg,NEG-C020764,O=c1c(-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,5,0,1,404884
neg,NEG-C020766,O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12,train,6,0,1,81707
neg,NEG-C020768,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,train,5,0,1,551290
neg,NEG-C020769,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,8,0,1,309452
neg,NEG-C020770,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,train,13,0,1,309876
neg,NEG-C020772,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,train,8,0,1,551184
neg,NEG-C020773,O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12,train,6,0,1,81721
neg,NEG-C020774,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,train,5,0,1,81552
neg,NEG-C020776,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,train,6,0,1,552350
neg,NEG-C020779,O=c1c(-c2ccccc2)c(O)c2c(n1-c1ccccc1)CCCC2,train,7,0,1,307566
neg,NEG-C020780,O=c1c(-c2ccccc2)coc2cc(O)ccc12,train,6,0,1,81304
neg,NEG-C020781,O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1,train,5,0,1,42613
neg,NEG-C020782,O=c1c(CCCOCc2ccccc2)c(O)[nH]c2ccccc12,train,16,0,1,250611
neg,NEG-C020784,O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)NC2CCC(CO)CC2)cc1,train,8,0,1,173815
neg,NEG-C020786,O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1,train,8,0,1,541189
neg,NEG-C020787,O=c1c(N=Nc2nccs2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,train,5,0,1,302680
neg,NEG-C020788,O=c1c(O)c(-c2c(O)cccc2O)oc2cc(O)cc(O)c12,train,5,0,1,81895
neg,NEG-C020790,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12,train,5,0,1,81911
neg,NEG-C020793,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,train,8,0,1,81751
neg,NEG-C020794,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,train,8,0,1,309649
neg,NEG-C020795,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,8,0,1,309616
neg,NEG-C020797,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12,train,7,0,1,81562
neg,NEG-C020798,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,8,0,1,486530
neg,NEG-C020799,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,5,0,1,486423
neg,NEG-C020800,O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12,train,5,0,1,81385
neg,NEG-C020801,O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,309563
neg,NEG-C020802,O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12,train,12,0,1,81585
neg,NEG-C020803,O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12,train,6,0,1,81483
neg,NEG-C020805,O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,5,0,1,393919
neg,NEG-C020806,O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,413036
neg,NEG-C020808,O=c1c(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,10,0,1,394132
neg,NEG-C020809,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,278693
neg,NEG-C020810,O=c1c(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,5,0,1,537791
neg,NEG-C020811,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,8,0,1,278712
neg,NEG-C020812,O=c1c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,5,0,1,537786
neg,NEG-C020813,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,10,0,1,278702
neg,NEG-C020814,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,8,0,1,537819
neg,NEG-C020815,O=c1c(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,377720
neg,NEG-C020816,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,train,8,0,1,309700
neg,NEG-C020817,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,18,0,1,309518
neg,NEG-C020818,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,8,0,1,413048
neg,NEG-C020820,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,13,0,1,486317
neg,NEG-C020822,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12,train,8,0,1,394142
neg,NEG-C020823,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,5,0,1,386570
neg,NEG-C020824,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,8,0,1,394119
neg,NEG-C020825,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,8,0,1,394045
neg,NEG-C020828,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,410911
neg,NEG-C020829,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,4,0,1,410901
neg,NEG-C020830,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,309669
neg,NEG-C020831,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,13,0,1,309505
neg,NEG-C020836,O=c1c(O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,5,0,1,537796
neg,NEG-C020837,O=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1ccc(Br)cc1,train,3,0,1,155600
neg,NEG-C020838,O=c1c2[nH]c3ccccc3c2nc(SCc2ccccn2)n1-c1ccccc1F,train,2,0,1,328134
neg,NEG-C020839,O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12,train,6,0,1,508662
neg,NEG-C020840,O=c1c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2oc2c(O)ccc(O)c12,train,8,0,1,247671
neg,NEG-C020841,O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3cccc(Cl)c3F)cc(O)c12,train,8,0,1,238550
neg,NEG-C020842,O=c1c2c(c1=O)N(CCP(=O)(O)O)CCCN2,train,5,0,1,441624
neg,NEG-C020843,O=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2,train,8,0,1,83522
neg,NEG-C020844,O=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2,train,5,0,1,119068
neg,NEG-C020845,O=c1c2cc(O)c(O)cc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,5,0,1,247656
neg,NEG-C020847,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,train,6,0,1,508668
neg,NEG-C020849,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,247638
neg,NEG-C020850,O=c1c2cc(O)ccc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)c(O)c12,train,8,0,1,493993
neg,NEG-C020851,O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12,train,6,0,1,54443
neg,NEG-C020852,O=c1c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,5,0,1,379308
neg,NEG-C020853,O=c1c2cc([N+](=O)[O-])ccc2oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc(O)c12,train,6,0,1,494484
neg,NEG-C020854,O=c1c2ccc(Cl)cc2nc2sc(Nc3cc(F)ccc3F)nn12,train,5,0,1,115384
neg,NEG-C020855,O=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1Cl,train,2,0,1,82374
neg,NEG-C020857,O=c1c2ccccc2c(CNS(=O)(=O)c2cccc(Cl)c2)nn1CCN1CCCC1,train,8,0,1,315135
neg,NEG-C020858,O=c1c2ccccc2nc(S)n1-c1cccc2ccccc12,train,8,0,1,198449
neg,NEG-C020859,O=c1c2cnc3nc(-c4ccc(Cl)cc4)nn3c2ccn1CCCO,train,6,0,1,158972
neg,NEG-C020860,O=c1c2cnccc2cc2n1CCc1c-2[nH]c2ccccc12,train,6,0,1,199156
neg,NEG-C020863,O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,train,5,0,1,81890
neg,NEG-C020864,O=c1cc(-c2ccc(O)c(O)c2)c2c(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)cc(O)cc2o1,train,5,0,1,386552
neg,NEG-C020865,O=c1cc(-c2ccc(O)c(O)c2)c2c(O[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2o1,train,4,0,1,386583
neg,NEG-C020867,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,train,8,0,1,394016
neg,NEG-C020868,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,5,0,1,486441
neg,NEG-C020869,O=c1cc(-c2ccc(O)c(O)c2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,13,0,2,486338
neg,NEG-C020870,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,8,0,1,486454
neg,NEG-C020871,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,486330
neg,NEG-C020873,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,train,8,0,1,81645
neg,NEG-C020874,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,train,8,0,1,309608
neg,NEG-C020875,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,10,0,1,486312
neg,NEG-C020878,O=c1cc(-c2ccc(O)c(O)c2O)oc2ccccc12,train,5,0,1,81590
neg,NEG-C020879,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,13,0,1,393509
neg,NEG-C020880,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,train,5,0,1,551245
neg,NEG-C020881,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,train,10,0,1,393530
neg,NEG-C020882,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,5,0,1,551275
neg,NEG-C020883,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,train,5,0,1,377692
neg,NEG-C020884,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,551383
neg,NEG-C020885,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,6,0,1,551229
neg,NEG-C020886,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,551375
neg,NEG-C020887,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,train,4,0,1,551235
neg,NEG-C020888,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,5,0,1,393429
neg,NEG-C020889,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,4,0,1,309337
neg,NEG-C020890,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,train,8,0,1,309936
neg,NEG-C020891,O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,8,0,1,393488
neg,NEG-C020892,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,5,0,1,309419
neg,NEG-C020893,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12,train,5,0,1,81746
neg,NEG-C020894,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,5,0,1,309316
neg,NEG-C020895,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,train,5,0,1,551285
neg,NEG-C020897,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,8,0,1,81569
neg,NEG-C020899,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,train,5,0,1,551250
neg,NEG-C020900,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,6,0,1,393714
neg,NEG-C020901,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,13,0,1,309298
neg,NEG-C020902,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@](O)(CO)[C@H]3O)cc(O)c12,train,4,0,1,551364
neg,NEG-C020903,O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3cc(O)c4c(c3O)O[C@H](c3ccc(O)cc3)[C@@H](O)C4)cc(O)c12,train,8,0,1,404995
neg,NEG-C020904,O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12,train,8,0,1,81351
neg,NEG-C020905,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12,train,6,0,1,486402
neg,NEG-C020908,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12,train,4,0,1,494490
neg,NEG-C020911,O=c1cc(-c2ccccc2)c2cc(O)c(O)cc2o1,train,6,0,1,81500
neg,NEG-C020913,O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,5,0,1,552235
neg,NEG-C020914,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,6,0,1,551141
neg,NEG-C020916,O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12,train,8,0,1,81363
neg,NEG-C020917,O=c1cc(-c2ccccc2)oc2c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,551176
neg,NEG-C020918,O=c1cc(-c2ccccc2)oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,train,8,0,1,551168
neg,NEG-C020919,O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12,train,16,0,1,81577
neg,NEG-C020920,O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,train,8,0,1,81377
neg,NEG-C020921,O=c1cc(-c2ccccc2)oc2cc(O)ccc12,train,6,0,1,81310
neg,NEG-C020922,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,train,3,0,1,309342
neg,NEG-C020924,O=c1cc(-c2ccccc2O)oc2ccc(O)cc12,train,8,0,1,81335
neg,NEG-C020927,O=c1cc(C2CCN(C[C@@H](O)c3ccccc3)C2)[nH]c(=O)[nH]1,train,8,0,1,138333
neg,NEG-C020928,O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O,train,2,0,1,173618
neg,NEG-C020930,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O,train,8,0,1,533323
neg,NEG-C020931,O=c1cc(CSCc2c(Cl)cccc2Cl)[nH]c(=O)[nH]1,train,5,0,1,448901
neg,NEG-C020932,O=c1cc(CSCc2ccc(Cl)c(Cl)c2)[nH]c(=O)[nH]1,train,8,0,1,448888
neg,NEG-C020934,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,train,8,0,1,506730
neg,NEG-C020936,O=c1cc(CSc2nnnn2-c2ccccc2)nc2nc(-c3ccccc3)[nH]n12,train,8,0,1,239649
neg,NEG-C020937,O=c1cc(Cl)[nH]n(-c2ccccc2)c1=O,train,8,0,1,6700
neg,NEG-C020938,O=c1cc(Cl)[nH]nc1Cl,train,8,0,1,500162
neg,NEG-C020941,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,train,12,0,1,515472
neg,NEG-C020943,O=c1cc(O)c(Cl)c[nH]1,train,5,0,1,427241
neg,NEG-C020945,O=c1cc(O)c2ccccc2o1,train,5,0,1,444362
neg,NEG-C020947,O=c1ccc(-c2ccc(Cl)cc2)nn1CCNS(=O)(=O)c1ccc2c(c1)CCCC2,train,5,0,1,333373
neg,NEG-C020948,O=c1ccc(-c2ccccc2)nn1CCNS(=O)(=O)CCc1ccccc1,train,5,0,1,285031
neg,NEG-C020949,O=c1ccc(-c2ccccc2)nn1CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,train,8,0,1,241275
neg,NEG-C020950,O=c1ccc(-c2noc(CCc3c[nH]c4ccccc34)n2)c[nH]1,train,5,0,1,159971
neg,NEG-C020951,O=c1ccc2c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(OC3OC(CO)C(O)C(O)C3O)c2o1,train,8,0,1,322457
neg,NEG-C020952,O=c1ccc2c(O)c3ccoc3cc2o1,train,5,0,1,504839
neg,NEG-C020954,O=c1ccc2cc(O)c(O)cc2o1,train,13,0,1,559543
neg,NEG-C020956,O=c1ccc2cc(O)ccc2o1,train,8,0,1,444396
neg,NEG-C020957,O=c1ccc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2[nH]1,train,3,0,1,295456
neg,NEG-C020958,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,train,13,0,1,458053
neg,NEG-C020959,O=c1ccc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc2[nH]1,train,7,0,1,211673
neg,NEG-C020961,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,train,5,0,1,458058
neg,NEG-C020962,O=c1ccc2ccc(O)cc2o1,train,16,0,1,444367
neg,NEG-C020964,O=c1ccc2ccc(Oc3cc4cc(O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4oc3=O)cc2o1,train,6,0,1,362649
neg,NEG-C020965,O=c1cccc2cc(O)c(O)c(O)c2c1O,train,5,0,1,20328
neg,NEG-C020967,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1,train,5,0,1,441410
neg,NEG-C020969,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,train,13,0,1,441634
neg,NEG-C020970,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,train,5,0,1,442333
neg,NEG-C020972,O=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1,train,5,0,1,441355
neg,NEG-C020973,O=c1ccn([C@H]2O[C@@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1,train,5,0,1,441436
neg,NEG-C020974,O=c1ccnc(S)[nH]1,train,4,0,1,424642
neg,NEG-C020975,O=c1ccoc2cc(O)cc(O)c12,train,5,0,1,559569
neg,NEG-C020976,O=c1ccoc2cc(O)ccc12,train,8,0,1,444375
neg,NEG-C020977,O=c1cnc2cc(S(=O)(=O)N3CCCC(O)C3)ccc2[nH]1,train,8,0,1,43664
neg,NEG-C020978,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12,train,4,0,1,461878
neg,NEG-C020979,O=c1nc(CS(=O)(=O)c2ccccc2)[nH]c2ccccc12,train,8,0,1,84063
neg,NEG-C020980,O=c1nc(Cc2csc3ccc(Cl)cc23)[nH]c2ccccc12,train,8,0,2,155987
neg,NEG-C020981,O=c1nc(NCCc2ccccc2)[nH]nc1Cc1ccccc1,train,8,0,1,211391
neg,NEG-C020984,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,train,13,0,1,455818
neg,NEG-C020985,O=c1nc(SCc2nc3ccccc3[nH]2)[nH]c2ccccc12,train,8,0,1,117681
neg,NEG-C020986,O=c1nc(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)[nH]c2c1CCC2,train,5,0,1,328216
neg,NEG-C020988,O=c1nc2[nH][nH]cc-2c(=O)[nH]1,train,5,0,1,427377
neg,NEG-C020991,O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12,train,8,0,1,448077
neg,NEG-C020992,O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,25,0,1,2836
neg,NEG-C020993,O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,train,13,0,1,3368
neg,NEG-C020994,O=c1nc[nH]c2c1ncn2[C@H]1CC[C@@H](CO)O1,train,4,0,1,2803
neg,NEG-C020995,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,train,5,0,1,446897
neg,NEG-C020996,O=c1nc[nH]c2nc[nH]c12,train,5,0,1,427354
neg,NEG-C020997,O=c1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)nc1-2,train,8,0,1,198489
neg,NEG-C020998,O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1O,train,5,0,1,115825
neg,NEG-C021000,O=c1oc2c(O)cc(O)cc2c2oc3cc(O)c(O)cc3c12,train,5,0,1,115513
neg,NEG-C021001,O=c1oc2c(c(O)c1Cc1ccccc1)-c1ccccc1CC2,train,8,0,1,275875
neg,NEG-C021003,O=c1oc2cc(O)ccc2c2cc(O)c(O)cc12,train,5,0,1,54438
neg,NEG-C021005,O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,train,6,0,1,115473
neg,NEG-C021007,O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O,train,8,0,1,238789
neg,NEG-C021008,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,train,8,0,1,460532
neg,NEG-C021009,O=c1onc(Cc2ccc(F)cc2)n1Cc1nc(CC(F)(F)F)no1,train,5,0,1,453194
neg,NEG-C021012,OC(CCNc1ncnc2ccc(Cl)cc12)c1ccsc1,train,16,0,2,86957
neg,NEG-C021013,OC(CNCCc1c[nH]c2ccccc12)Cn1c2ccccc2c2ccccc21,train,6,0,1,376590
neg,NEG-C021014,OC(CNc1ccc2nnc(C(F)(F)F)n2n1)c1ccccc1,train,8,0,1,57758
neg,NEG-C021015,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F,train,8,0,1,485305
neg,NEG-C021016,OC(CNc1nc2ccccc2o1)c1ccc(-c2ccco2)s1,train,13,0,1,159642
neg,NEG-C021017,OC(CNc1nc2cnccc2s1)(c1cccs1)C1CC1,train,8,0,1,91056
neg,NEG-C021019,OC(CNc1ncc(F)cn1)c1ccc(C(F)(F)F)cc1,train,5,0,1,36907
neg,NEG-C021020,OC(CNc1ncnc2ncccc12)(c1cccs1)C1CC1,train,8,0,1,128632
neg,NEG-C021021,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,train,8,0,1,466958
neg,NEG-C021022,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,train,10,0,1,38000
neg,NEG-C021023,OC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F,train,5,0,1,384036
neg,NEG-C021026,OC1(CCNc2c(F)cncc2Cl)CCOCC1,train,5,0,1,28853
neg,NEG-C021027,OC1(CNc2nc3c(F)cccc3o2)CCCCC1,train,5,0,1,68382
neg,NEG-C021028,OC1(CNc2ncnc3ccsc23)CCOc2ccccc21,train,16,0,2,124003
neg,NEG-C021029,OC1(CNc2ncnc3sccc23)CCCCC1,train,8,0,1,47252
neg,NEG-C021031,OC1CCC(Nc2cnc3cc(F)c(F)cc3n2)CC1,train,5,0,1,63278
neg,NEG-C021032,OC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1,train,8,0,1,315317
neg,NEG-C021033,OC1CCC(Oc2cccc3cnc(Nc4ccc5nc[nH]c5c4)nc23)CC1,train,5,0,1,311614
neg,NEG-C021035,OCC(O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12,train,5,0,1,245991
neg,NEG-C021036,OCC(O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,34055
neg,NEG-C021037,OCC1(O)COc2cc(O)ccc2-c2cc(O)c(O)cc2C1,train,13,0,2,129079
neg,NEG-C021039,OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O,train,5,0,1,428942
neg,NEG-C021040,OCC1OC(OCCc2ccc(O)c(O)c2)C(O)C(O)C1O,train,5,0,1,76351
neg,NEG-C021041,OCC1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C(O)C3)C(O)C1O,train,5,0,1,288559
neg,NEG-C021042,OCC1OC(Oc2cc(O)cc(/C=C/c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O,train,5,0,1,496326
neg,NEG-C021043,OCC1OC(c2c(O)cc(C3C(c4ccc(O)cc4)OC(c4ccc(O)cc4)C3c3cc(O)c(C4OC(CO)C(O)C(O)C4O)c(O)c3)cc2O)C(O)C(O)C1O,train,5,0,1,419547
neg,NEG-C021044,OCCC1CN(C(=S)Nc2ccccc2)CCN1Cc1ccncc1,train,5,0,1,265842
neg,NEG-C021047,OCCNC1CCCc2c1[nH]c1ccc(-c3ccccc3)cc21,train,5,0,1,286721
neg,NEG-C021048,OCCNc1nc(-c2ccccc2)nnc1-c1ccc(Cl)cc1,train,8,0,1,161334
neg,NEG-C021049,OCCNc1nc(NC2CCCC2)nc2c1cnn2-c1ccc(F)cc1,train,6,0,1,220698
neg,NEG-C021050,OCCNc1nc(NCc2ccc3c(c2)OCO3)nc2c1cnn2-c1ccc(F)cc1,train,5,0,1,306853
neg,NEG-C021052,OCCc1ccc(O)c(O)c1,train,5,0,1,501538
neg,NEG-C021054,OCCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c1,train,5,0,1,76366
neg,NEG-C021055,OCCn1cc(Nc2ccc3nnc(-c4ccccc4)n3n2)cn1,train,8,0,1,124919
neg,NEG-C021056,OCCn1cc(Nc2ccnc(-c3ccccc3)n2)cn1,train,8,0,1,91221
neg,NEG-C021057,OCCn1cc(Nc2nc(-c3cccnc3)nc3c2CCC3)cn1,train,5,0,1,173119
neg,NEG-C021058,OC[C@@H](O)C(O)[C@@H](O)CO,train,12,0,1,426985
neg,NEG-C021059,OC[C@@H](O)C(O)[C@H](O)CO,train,5,0,1,427006
neg,NEG-C021060,OC[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@@H](O)CO,train,5,0,1,432184
neg,NEG-C021061,OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO,train,5,0,1,429332
neg,NEG-C021062,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,train,10,0,1,429308
neg,NEG-C021063,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,train,10,0,1,429287
neg,NEG-C021066,OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,train,4,0,1,429296
neg,NEG-C021067,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,train,5,0,1,536801
neg,NEG-C021068,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](OCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,train,5,0,1,235605
neg,NEG-C021070,OC[C@@]1(O)CO[C@@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)[C@@H]1O,train,5,0,1,288299
neg,NEG-C021072,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O[C@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@@H]2O)[C@@H]1O,train,5,0,1,415438
neg,NEG-C021074,OC[C@H](O)C(O)[C@@H](O)CO,train,8,0,1,426990
neg,NEG-C021075,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,train,9,0,1,428883
neg,NEG-C021076,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,428887
neg,NEG-C021078,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,train,5,0,1,553890
neg,NEG-C021079,OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,train,5,0,1,536791
neg,NEG-C021082,OC[C@H]1O[C@@H](OCc2ccccc2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,train,5,0,1,235618
neg,NEG-C021083,OC[C@H]1O[C@@H](O[C@@H]2OCC[C@H]3[C@H](O)[C@@H]4O[C@]4(CO)[C@@H]23)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,114074
neg,NEG-C021084,OC[C@H]1O[C@@H](O[C@H](CCCCc2ccc(O)c(O)c2)CCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,train,6,0,1,381873
neg,NEG-C021086,OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2C=Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,288582
neg,NEG-C021087,OC[C@H]1O[C@@H](Oc2c[nH]c3ccc(Br)c(Cl)c23)[C@H](O)[C@@H](O)[C@H]1O,train,5,0,1,62528
neg,NEG-C021088,OC[C@H]1O[C@@H](Oc2cc(/C=C/c3cc(O)cc(O)c3)ccc2O)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,288521
neg,NEG-C021090,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)c(O)c3)c2)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,288531
neg,NEG-C021091,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,train,9,0,1,288448
neg,NEG-C021093,OC[C@H]1O[C@@H](Oc2ccc(O)c3cccc(O)c23)[C@H](O)[C@@H](O)[C@@H]1O,train,4,0,1,136353
neg,NEG-C021095,OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O,train,5,0,1,502776
neg,NEG-C021096,OC[C@H]1O[C@@H](n2cnc3c(NCCc4c[nH]c5ccccc45)ncnc32)[C@H](O)[C@@H]1O,train,4,0,1,288206
neg,NEG-C021097,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O,train,1,0,1,177564
neg,NEG-C021099,OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O,train,10,0,1,17659
neg,NEG-C021100,OC[C@H]1O[C@@H](n2ncc3c(O)ncnc32)[C@H](O)[C@@H]1O,train,21,0,2,2841
neg,NEG-C021102,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,train,4,0,1,499824
neg,NEG-C021104,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,train,5,0,1,407839
neg,NEG-C021105,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,train,16,0,1,33551
neg,NEG-C021106,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,train,5,0,1,238233
neg,NEG-C021108,OC[C@H]1O[C@H](OC2[C@@H](O)[C@H](O)C(O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,train,5,0,1,33716
neg,NEG-C021109,OC[C@H]1O[C@H](OC[C@H]2OC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,33776
neg,NEG-C021111,OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,373129
neg,NEG-C021112,OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,train,3,0,1,373154
neg,NEG-C021115,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,train,10,0,1,373144
neg,NEG-C021116,OC[C@H]1O[C@H](O[C@]2(CCl)O[C@H](CCl)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1Cl,train,2,0,1,31911
neg,NEG-C021117,OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O,train,26,0,1,382565
neg,NEG-C021119,OCc1ccc(O)cn1,train,5,0,1,430181
neg,NEG-C021121,O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1,train,10,0,1,347641
neg,NEG-C021126,O[C@H]1CC(Cn2ccnc2)C[C@@H]1Nc1nccc2c(Br)cncc12,train,5,0,1,169863
neg,NEG-C021128,Oc1c(Br)cc(Br)cc1Br,train,8,0,1,500931
neg,NEG-C021130,Oc1c(C(c2ccsc2)N2CCCCC2)sc2ncnn12,train,8,0,1,67375
neg,NEG-C021131,Oc1c(Cl)c2nc3ccccc3nc2c2ccccc12,train,3,0,1,155516
neg,NEG-C021132,Oc1c(Cl)cc(Br)cc1Br,train,4,0,1,429377
neg,NEG-C021133,Oc1c(Cl)cc(Cl)cc1CNc1ccc2n[nH]nc2c1,train,5,0,1,35749
neg,NEG-C021135,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F,train,6,0,1,541306
neg,NEG-C021136,Oc1c(F)cc2ccccc2c1-c1c(O)c(F)cc2ccccc12,train,6,0,1,481169
neg,NEG-C021138,Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl,train,4,0,1,273962
neg,NEG-C021140,Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,train,3,0,1,34419
neg,NEG-C021141,Oc1cc(O)c(Br)c(O)c1,train,5,0,1,429538
neg,NEG-C021142,Oc1cc(O)c(Br)c(O)c1Br,train,5,0,1,429408
neg,NEG-C021143,Oc1cc(O)c2c(c1)CCCCCCCCCC=CCCCc1cc(O)c-2c(O)c1,train,7,0,1,551714
neg,NEG-C021144,Oc1cc(O)c2c(c1)OC1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3C2C1O)OC(c1ccc(O)c(O)c1)C(O)C4,train,8,0,1,405201
neg,NEG-C021145,Oc1cc(O)c2c(c1)O[C@@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2,train,5,0,1,88941
neg,NEG-C021149,Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]4c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,train,8,0,1,422382
neg,NEG-C021150,Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@@H](O)C2,train,8,0,1,88951
neg,NEG-C021151,Oc1cc(O)c2c(c1)O[C@H](c1cc(O)c(O)c(O)c1)[C@H](O)C2,train,5,0,1,88921
neg,NEG-C021152,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,train,21,0,1,88855
neg,NEG-C021155,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,train,8,0,1,405354
neg,NEG-C021156,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,train,5,0,1,405326
neg,NEG-C021157,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,train,5,0,1,422398
neg,NEG-C021158,Oc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1,train,10,0,1,55814
neg,NEG-C021161,Oc1cc(O)cc(/C=C/c2ccc(O)cc2O)c1,train,8,0,1,58438
neg,NEG-C021162,Oc1cc(O)cc(/C=C/c2ccccc2)c1,train,5,0,1,58377
neg,NEG-C021163,Oc1cc(O)cc(/C=C/c2ccnc3ccccc23)c1,train,8,0,1,158265
neg,NEG-C021165,Oc1cc(O)cc(CCCCCCCCCCc2cc(O)cc(O)c2)c1,train,5,0,1,345528
neg,NEG-C021166,Oc1cc2c(cc1O)C(c1ccccc1)CNCC2,train,5,0,1,132442
neg,NEG-C021170,Oc1ccc(-c2csc(=Nc3ccccc3)n2CCc2ccccc2)c(O)c1,train,5,0,1,349136
neg,NEG-C021171,Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,train,4,0,1,274085
neg,NEG-C021173,Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1,train,8,0,1,275424
neg,NEG-C021174,Oc1ccc(/C=C/c2cc(O)cc(F)c2)cc1,train,5,0,1,56542
neg,NEG-C021175,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,train,10,0,1,58392
neg,NEG-C021176,Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1,train,5,0,1,397598
neg,NEG-C021177,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,train,8,0,1,125942
neg,NEG-C021178,Oc1ccc(C2COc3cc(O)ccc3C2)c(O)c1,train,5,0,1,88741
neg,NEG-C021179,Oc1ccc(CCC(O)CC(O)CCc2ccc(O)c(O)c2)cc1,train,5,0,1,266261
neg,NEG-C021182,Oc1ccc(CCc2cc(O)cc(O)c2)cc1,train,4,0,1,62406
neg,NEG-C021183,Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,train,5,0,1,35831
neg,NEG-C021185,Oc1ccc(Sc2ccc3nnc(-c4ccccc4)n3n2)cc1,train,8,0,1,157033
neg,NEG-C021190,Oc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1,train,5,0,1,253909
neg,NEG-C021191,Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1,train,8,0,1,119258
neg,NEG-C021192,Oc1cnc2c(O)cccc2c1,train,5,0,1,444868
neg,NEG-C021193,S=C(NCC1(c2ccccc2)CCOCC1)Nc1ccccc1,train,8,0,1,259494
neg,NEG-C021195,S=C(NCC1CCCO1)Nc1ccc(Oc2ccccc2)cc1,train,8,0,1,217175
neg,NEG-C021197,S=C(NCCc1ccccn1)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,58711
neg,NEG-C021198,S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1,train,5,0,1,350175
neg,NEG-C021199,S=C(NCc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1,train,8,0,1,85204
neg,NEG-C021200,S=C(NCc1cccc(Cl)c1)Nc1ccc(Cl)cc1,train,8,0,1,57120
neg,NEG-C021201,S=C(NCc1ccccc1)NNc1nc(N2CCCC2)nc(N2CCCC2)n1,train,5,0,1,269658
neg,NEG-C021204,S=C(Nc1ccc(Cl)cc1)Nc1ccc(Br)cn1,train,5,0,1,34871
neg,NEG-C021205,S=C(Nc1ccccc1)Nc1ccccc1Br,train,5,0,1,451084
neg,NEG-C021206,S=c1[nH]c2cc(Br)ccc2n1Cc1ccccc1,train,5,0,1,453290
neg,NEG-C021207,S=c1[nH]cc(-c2ccccc2)n1-c1cccc(Cl)c1,train,1,0,1,82436
neg,NEG-C021208,S=c1[nH]nc(-c2ccncc2)n1/N=C/c1ccccc1Cl,train,6,0,1,55292
neg,NEG-C021209,S=c1[nH]nc(CN2c3ccccc3Sc3ccccc32)o1,train,8,0,1,82845
neg,NEG-C021210,S=c1[nH]nc(Cn2nnc3ccccc32)n1C1CCCCC1,train,5,0,1,101418
neg,NEG-C021211,S=c1nc2[nH]c(N(Cc3ccccc3)Cc3ccccc3)ncc-2c(=S)[nH]1,train,2,0,1,276910
neg,NEG-C021213,Sc1nc2ccccc2s1,train,5,0,1,432727
neg,NEG-C021214,Sc1ncnc2nc[nH]c12,train,15,0,1,427387
neg,NEG-C021215,[N-]=[N+]=NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,train,2,0,1,53217
neg,NEG-C021217,[N-]=[N+]=N[C@H]1[C@@H](O)[C@H](n2cc(F)c(N)nc2=O)O[C@@H]1CO,train,5,0,1,440063
neg,NEG-C021218,[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O,train,1,0,1,441492
neg,NEG-C021219,[N-]=[N+]=Nc1ccccc1COC(=O)NCCCC[C@H](N)C(=O)O,train,5,0,1,74276
neg,NEG-C021220,[O-][S+](c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O,train,5,0,1,34286
neg,NEG-C021221,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1,train,5,0,1,491429
neg,NEG-C021222,c1cc(-c2csc(N3CCOCC3)n2)cc(-n2cnnn2)c1,train,4,0,1,62196
neg,NEG-C021224,c1cc(-c2nc3ccc(-c4ccc5nc(-c6ccncc6)[nH]c5c4)cc3[nH]2)ccn1,train,5,0,1,361596
neg,NEG-C021225,c1cc(CNC(c2ncc[nH]2)C2CCCCC2)cc(N2CCCC2)n1,train,4,0,1,300291
neg,NEG-C021226,c1cc(NCc2ccc(C3CCC3)nc2)cc(-c2ncn[nH]2)c1,train,5,0,1,214369
neg,NEG-C021227,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,train,14,0,2,485665
neg,NEG-C021228,c1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc3nc[nH]c3c2)n1,train,8,0,1,165740
neg,NEG-C021229,c1cc(Nc2nc3ccccc3[nH]2)cc(-c2nc3ccccc3[nH]2)c1,train,8,0,1,274883
neg,NEG-C021230,c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1,train,5,0,1,338395
neg,NEG-C021231,c1cc2c(NC3CCN(CC4CCCC4)CC3)ncnc2cn1,train,4,0,1,233474
neg,NEG-C021232,c1cc2sc(NC3CCN(C4CCOCC4)C3)nc2cn1,train,4,0,1,107001
neg,NEG-C021233,c1cc2sc(NCC3(c4ccsc4)CCOCC3)nc2cn1,train,16,0,2,131535
neg,NEG-C021235,c1ccc(-c2ccc(-n3nnnc3-c3c[nH]c4ccccc34)cc2)cc1,train,8,0,1,303021
neg,NEG-C021236,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,train,8,0,1,512567
neg,NEG-C021238,c1ccc(-c2nc3nc4c(c(Nc5ccc6c(c5)OCO6)n3n2)CCCC4)cc1,train,5,0,1,489234
neg,NEG-C021240,c1ccc(-c2nn[nH]n2)c(Nc2cccc3c2CCCC3)c1,train,5,0,1,467565
neg,NEG-C021242,c1ccc(-n2nnnc2SCc2nc3ccccc3[nH]2)cc1,train,5,0,1,84465
neg,NEG-C021243,c1ccc(CN2CCC(Nc3ccc4nnnn4n3)CC2)cc1,train,6,0,1,140541
neg,NEG-C021244,c1ccc(CNc2nc(-c3cccc(-n4cnnn4)c3)cs2)cc1,train,8,0,1,160425
neg,NEG-C021245,c1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1,train,5,0,1,331786
neg,NEG-C021246,c1ccc(CNc2ncnc3nc[nH]c23)cc1,train,8,0,1,22781
neg,NEG-C021247,c1ccc(COc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1,train,8,0,1,275416
neg,NEG-C021248,c1ccc(Cc2nc3ccccc3[nH]2)cc1,train,11,0,1,58006
neg,NEG-C021249,c1ccc(Cc2nn[nH]n2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1,train,8,0,1,374160
neg,NEG-C021251,c1ccc(N2CC3CN(c4ncnc5nc[nH]c45)CC3C2)cc1,train,8,0,2,173053
neg,NEG-C021252,c1ccc(N2N=C3N(c4ccccc4)C2N3c2ccccc2)cc1,train,5,0,1,275616
neg,NEG-C021253,c1ccc(Nc2nc3ccccc3n2CCOc2ccccc2)cc1,train,8,0,1,306884
neg,NEG-C021254,c1ccc(Nc2nnc(Cn3cnc4ccccc43)s2)cc1,train,5,0,1,119559
neg,NEG-C021255,c1ccc(OCc2nnc3sc(-c4cc5ccccc5[nH]4)nn23)cc1,train,8,0,1,199392
neg,NEG-C021257,c1ccc2[nH]c(-c3nn4c(CN5CCCCC5)nnc4s3)cc2c1,train,8,0,1,173466
neg,NEG-C021258,c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1,train,13,0,1,363329
neg,NEG-C021259,c1ccc2[nH]c(CSc3n[nH]c4nc5ccccc5n34)nc2c1,train,5,0,1,117787
neg,NEG-C021261,c1ccc2[nH]c(N3CCC(COc4ccc(C5CC5)nn4)CC3)nc2c1,train,4,0,1,290233
neg,NEG-C021262,c1ccc2[nH]c(SCc3cn4ccsc4n3)nc2c1,train,13,0,1,36245
neg,NEG-C021264,c1ccc2c(-c3nn4c(C5CCCCC5)nnc4s3)c[nH]c2c1,train,16,0,1,169286
neg,NEG-C021265,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,train,8,0,1,517000
neg,NEG-C021268,c1ccc2c(CSc3ncnc4nc[nH]c34)cccc2c1,train,8,0,1,117713
neg,NEG-C021270,c1ccc2c(c1)CCC[C@H]2Nc1nc2ccccc2[nH]1,train,4,0,1,167085
neg,NEG-C021271,c1ccc2c(c1)OCC(c1nn3c(C4COc5ccccc5O4)nnc3s1)O2,train,5,0,1,239600
neg,NEG-C021273,c1ccc2c(c1)OCCC2c1nc(-c2ccc3nc[nH]c3c2)no1,train,8,0,1,200542
neg,NEG-C021274,c1ccc2c(c1)[nH]c1nc(SCCN3CCOCC3)nnc12,train,8,0,1,97579
neg,NEG-C021276,c1cnc2ncnc(NCC(c3ccsc3)N3CCOCC3)c2c1,train,8,0,1,177622
neg,NEG-C021277,c1cnc2ncnc(NCC(c3ccsc3)n3cccn3)c2c1,train,8,0,1,121790
neg,NEG-C021278,c1cnc2oc(Nc3ccc(Nc4nc5cccnc5o4)cc3)nc2c1,train,4,0,1,198562
neg,NEG-C021279,c1cncc(-c2ccnc3nc(-c4c[nH]c5ccccc45)nn23)c1,train,5,0,1,198540
neg,NEG-C021280,c1cncc(-c2cn[nH]n2)c1,train,5,0,1,432900
neg,NEG-C021283,c1cncc([C@H]2C[C@@H]2Nc2ncnc3ccccc23)c1,train,5,0,1,121436
neg,NEG-C021284,c1coc(-c2nnc3sc(-c4c[nH]c5ccccc45)nn23)c1,train,8,0,1,515508
neg,NEG-C021285,c1coc(C(CNc2ncnc3cnccc23)c2ccco2)c1,train,8,0,1,159938
neg,NEG-C021286,c1coc(C(CNc2ncnc3ncccc23)c2ccsc2)c1,train,8,0,1,160162
neg,NEG-C021287,c1coc(CNc2ncnc3nc[nH]c23)c1,train,5,0,1,447599
neg,NEG-C021288,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,train,5,0,1,468231
neg,NEG-C021289,c1csc(C2CCN(CCNc3ncnc4cnccc34)CC2)c1,train,5,0,1,222432
neg,NEG-C021290,c1nc(C2CCC2)cc(N2CCN(c3ncnc4cc[nH]c34)CC2)n1,train,8,0,1,222459
neg,NEG-C021292,c1ncc2[nH]cnc2n1,train,5,0,1,427344
neg,NEG-C021293,c1nn(C2CCOCC2)cc1Nc1ncc2nnn(-c3ccc4cn[nH]c4c3)c2n1,train,5,0,1,245921
neg,NEG-C000006,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,val,5,1,1,456372
neg,NEG-C000007,Brc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1,val,5,1,1,56975
neg,NEG-C000013,Brc1cccc(C2(CNC(c3cccnc3)c3ncc[nH]3)CC2)c1,val,5,1,1,248001
neg,NEG-C000030,C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1,val,8,1,1,367395
neg,NEG-C000038,C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,val,5,1,1,262608
neg,NEG-C000049,C/C(=C\CCC(C)CCO)C(=O)OC1(C)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21,val,8,1,1,389744
neg,NEG-C000052,C/C(=C\CC[C@H](CO)[C@@H]1CC[C@]2(C)C3=C(CC[C@@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O,val,6,1,1,407362
neg,NEG-C000053,C/C(=C\CNc1ncnc2nc[nH]c12)CO,val,10,1,1,446983
neg,NEG-C000061,C/C(=N/Nc1c(Cl)cc(Cl)cc1Cl)c1cc(Cl)ccc1O,val,3,1,1,55192
neg,NEG-C000067,C/C(=N\NC(=O)C1C2CCCCC21)c1ccc(Br)cc1,val,5,1,1,136481
neg,NEG-C000069,C/C(=N\NC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)c2ccccc2F)c1,val,5,1,1,374372
neg,NEG-C000071,C/C(=N\NC(=O)CCC(=O)Nc1ccccc1)c1ccc(C)cc1,val,8,1,1,255919
neg,NEG-C000091,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1cc(Cl)ccc1O,val,5,1,1,288837
neg,NEG-C000094,C/C(=N\NC(=O)c1cccs1)c1cccc(NC(=O)C2CC2)c1,val,3,1,1,167270
neg,NEG-C000100,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,val,5,1,1,503443
neg,NEG-C000101,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2C)cc1,val,8,1,1,330989
neg,NEG-C000105,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,val,5,1,1,546935
neg,NEG-C000113,C/C1=C\CC[C@H](C)CCO[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(COC1=O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O,val,5,1,1,544166
neg,NEG-C000119,C/C=C(/C)C(=O)O[C@H]1[C@H](O)[C@]2(COC(C)=O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,val,8,1,1,426157
neg,NEG-C000120,C/C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)/C(C)=C\C)[C@@]23[C@H](O)C[C@]4(C)[C@@](CCC5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@]54C)(O[C@H]2O)[C@@H]3CC1(C)C,val,6,1,1,428491
neg,NEG-C000123,C/C=C(/C)c1c(Cl)c(O)c(C)c2c1Oc1cc(O)c(Cl)c(C)c1C(=O)O2,val,8,1,1,240881
neg,NEG-C000124,C/C=C(/C)c1c2c(c(C)c(O)c1C(=O)O)OC(=O)c1c(C)cc(O)cc1O2,val,5,1,1,482014
neg,NEG-C000127,C/C=C(/C=C(C)/C=C/C=C/C=C(\C)C(=O)C12OC1C(O)(CCO)NC2=O)C(=O)OC,val,5,1,1,342786
neg,NEG-C000131,C/C=C(\C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@@](C)([C@]45O[C@@]4(C)[C@H]4C[C@@H]5O[C@@H]5OC=C[C@@]54O)[C@H]4[C@]1(CO[C@]4(O)C(=O)OC)[C@@H]32,val,5,1,1,415239
neg,NEG-C000135,C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C,val,3,1,1,426743
neg,NEG-C000140,C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,val,8,1,1,214073
neg,NEG-C000141,C/C=C/C1=CC(=O)[C@H](O)[C@H]1O,val,5,1,1,501556
neg,NEG-C000148,C/C=C/C=C/C(CC(=O)O)Nc1ccc(C=O)cc1,val,5,1,1,97810
neg,NEG-C000154,C/C=C/C=C/C=C/C(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C,val,5,1,1,346732
neg,NEG-C000156,C/C=C/C=C/C=C/C(=O)O[C@@H]1C=C(CO)C(O)(C(=O)O)[C@@]2(C)CCCC(C)(C)[C@H]12,val,5,1,1,360417
neg,NEG-C000163,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,val,2,1,1,428167
neg,NEG-C000171,C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,val,6,1,1,409700
neg,NEG-C000181,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,val,5,1,1,521250
neg,NEG-C000185,C=C(C(=O)O)C(CCCCCCO)C(=O)O,val,5,1,1,18626
neg,NEG-C000203,C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)CCC3(C(=O)O)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12,val,2,1,1,423610
neg,NEG-C000205,C=C(C)C1CC[C@]2(C(=O)O)CC[C@]3(C(=O)O)[C@H](CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C12,val,6,1,1,498222
neg,NEG-C000208,C=C(C)CSc1nnc2c(n1)[nH]c1ccccc12,val,8,1,1,38912
neg,NEG-C000209,C=C(C)[C@@H](CC=C(C)C)C[C@@]12C[C@@H](CC=C(C)C)C(C)(C)[C@@](CC=C(C)C)(C(=O)/C(=C(\O)c3ccc(O)c(O)c3)C1=O)C2=O,val,3,1,1,418224
neg,NEG-C000210,C=C(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@@H](CCC=C(C)C)C(=O)O)[C@H](O)C[C@@]23C)[C@@]1(C)CCC(=O)O,val,6,1,1,407187
neg,NEG-C000219,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O,val,8,1,1,387642
neg,NEG-C000221,C=C(C)[C@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(CCC4[C@@]5(C)CCC(=O)C(C)(C)C5CC[C@]43C)C12,val,4,1,1,407321
neg,NEG-C000227,C=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)O,val,5,1,1,18651
neg,NEG-C000229,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@@H](C(=C)C)[C@](C)(CCC(=O)O)C3=CC[C@]12C)C(C)C,val,5,1,1,409897
neg,NEG-C000236,C=C(Oc1cc(C(=O)OCC2OC(n3ccc(=O)[nH]c3=O)C(OC(C)=O)C2OC(=O)c2c(C)cc(O)cc2OC)ccc1O)C(=O)O,val,8,1,1,405506
neg,NEG-C000244,C=C1C(=O)OC2CC3(C)C(O)C(=O)C=C(C)C3CC12,val,2,1,1,101625
neg,NEG-C000248,C=C1C(=O)O[C@@H]2C/C(C)=C\C(=O)/C=C(\C)[C@@H](OC(=O)/C(C)=C\C)[C@H](O)[C@@H]12,val,5,1,1,294030
neg,NEG-C000257,C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C12,val,5,1,1,379221
neg,NEG-C000270,C=C1CC2C(C)(CCC(=O)O)C(C(C)(C)O)CCC2(C)C2(C(=O)OC)C(=O)C(C)(O)C(=O)C12C,val,5,1,1,389640
neg,NEG-C000277,C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O,val,4,1,1,485235
neg,NEG-C000283,C=C1CCO[C@]2([C@@H](O)[C@@](C)(O)COC(=O)c3ccccc3)NC(=O)[C@@]1(O)NC2=O,val,8,1,1,259450
neg,NEG-C000287,C=C1CC[C@@H]2[C@](C)(COC(=O)CCC(=O)O)[C@H](OC(=O)CCC(=O)O)CC[C@@]2(C)[C@@H]1/C=C/C1=CCOC1=O,val,8,1,1,400240
neg,NEG-C000288,C=C1CC[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,val,2,1,1,301428
neg,NEG-C000293,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,val,1,1,1,418503
neg,NEG-C000299,C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O,val,6,1,1,299716
neg,NEG-C000304,C=C1[C@@H](C)[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@]23C(=O)C=CC(=O)[C@H](O)/C(C)=C\[C@@H](C)CC=C[C@H]3[C@@H]1O,val,5,1,1,410640
neg,NEG-C000318,C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,val,4,1,1,392812
neg,NEG-C000320,C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1,val,6,1,1,406116
neg,NEG-C000322,C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1,val,8,1,1,95038
neg,NEG-C000330,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,val,10,1,1,366090
neg,NEG-C000336,C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,val,5,1,1,361717
neg,NEG-C000338,C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc23)c1,val,5,1,1,402206
neg,NEG-C000349,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1,val,5,1,1,366268
neg,NEG-C000354,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O,val,5,1,1,552118
neg,NEG-C000356,C=CC(C)(C)c1c2c(c(O)c3ccc(=O)oc13)C=CC(C)(C)O2,val,8,1,1,254539
neg,NEG-C000358,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O,val,8,1,1,487122
neg,NEG-C000366,C=CC(C)(O)CC/C=C(\C)C(=O)OC1CC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2CC1(C)C,val,6,1,1,557330
neg,NEG-C000373,C=CC1(C)C=C2C(=O)CC3C(C)(C)CCCC3(C(=O)O)C2(O)CC1,val,5,1,1,299735
neg,NEG-C000383,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CC(=O)O,val,8,1,1,149918
neg,NEG-C000387,C=CC1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)C1CC(=O)O,val,5,1,1,193868
neg,NEG-C000395,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,val,8,1,1,458318
neg,NEG-C000410,C=CCN1CCCC1CNC(=O)c1cc2[nH]nnc2cc1OC,val,8,1,1,146498
neg,NEG-C000412,C=CCNC(=O)CNC(=O)c1cccc(-n2ccnc2SC)c1,val,5,1,1,135490
neg,NEG-C000417,C=CCNc1ncnc2ccc(Br)cc12,val,2,1,1,10031
neg,NEG-C000421,C=CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@](O)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](O)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,val,8,1,1,556484
neg,NEG-C000432,C=CCc1cccc(CNc2nc3ccccc3n2CCC)c1O,val,5,1,1,289242
neg,NEG-C000433,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)O)nnc12,val,5,1,1,58233
neg,NEG-C000441,C=C[C@@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)O)[C@H]1CCOC(=O)/C=C/c1ccc(O)c(O)c1,val,8,1,1,380385
neg,NEG-C000444,C=C[C@H](O)CC(=NOS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,8,1,1,18810
neg,NEG-C000473,CC(/C=C/[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C)=C\Cc1c(O)cc(C)c(C=O)c1O,val,7,1,1,359496
neg,NEG-C000492,CC(=O)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,val,8,1,1,504857
neg,NEG-C000499,CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccc2c(c1)OCO2,val,7,1,1,292846
neg,NEG-C000500,CC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1ccccc1,val,8,1,1,229896
neg,NEG-C000527,CC(=O)N(CC(C)C)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1,val,5,1,1,321941
neg,NEG-C000548,CC(=O)N1CCC(C(=O)Nc2cnn(CC3CCOCC3)c2)CC1,val,10,1,2,195968
neg,NEG-C000555,CC(=O)N1CCC(C)(C(=O)O)C1,val,8,1,1,501623
neg,NEG-C000570,CC(=O)N1CCCC(O)(C(=O)O)C1,val,8,1,1,436021
neg,NEG-C000574,CC(=O)N1CCCCC1CC(=O)O,val,5,1,1,442878
neg,NEG-C000576,CC(=O)N1CCCN(C(=O)Nc2ccncc2C)CC1,val,5,1,1,75697
neg,NEG-C000589,CC(=O)N1CCN(c2cccc(C(=O)O)n2)CC12CCCCC2,val,5,1,1,190009
neg,NEG-C000590,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1,val,1,1,1,548882
neg,NEG-C000594,CC(=O)N1CCc2cc(NC(=O)Nc3cccc4ccccc34)ccc21,val,8,1,1,306970
neg,NEG-C000598,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,val,6,1,1,523988
neg,NEG-C000600,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,val,5,1,1,483250
neg,NEG-C000611,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)O,val,5,1,1,431611
neg,NEG-C000638,CC(=O)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)N1CCC(CO)C1,val,8,1,1,223913
neg,NEG-C000639,CC(=O)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)Nc1cc(CC(C)(C)C)[nH]n1,val,8,1,1,321460
neg,NEG-C000654,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(Cl)s2)S1,val,13,1,1,12547
neg,NEG-C000665,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1,val,4,1,1,510060
neg,NEG-C000667,CC(=O)NCC(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1,val,5,1,1,102479
neg,NEG-C000669,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12,val,5,1,1,492393
neg,NEG-C000671,CC(=O)NCC(=O)NCc1sc(-c2ccccc2C)nc1C,val,5,1,1,138056
neg,NEG-C000678,CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,val,5,1,1,17654
neg,NEG-C000682,CC(=O)NCCCNC(=O)C1CSCN1C(=O)C(C)(C)C,val,5,1,1,79554
neg,NEG-C000689,CC(=O)NCc1ccc(C(=O)N2CCCC2C(=O)Nc2nccs2)cc1,val,6,1,1,219243
neg,NEG-C000696,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,val,13,1,1,121298
neg,NEG-C000704,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1,val,5,1,1,372131
neg,NEG-C000710,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)[C@@H](C)O,val,8,1,1,411433
neg,NEG-C000712,CC(=O)N[C@@H](CSC(C)=O)C(=O)O,val,5,1,1,431697
neg,NEG-C000719,CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,val,8,1,1,435386
neg,NEG-C000721,CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1,val,8,1,1,342814
neg,NEG-C000729,CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O,val,5,1,1,109760
neg,NEG-C000730,CC(=O)N[C@H]1[C@H](O[C@@H]2O[C@@H](C[C@@H](O)[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@H](O)[C@H](O)[C@H]2NC(=O)/C=C/CCCCCCCCCCC(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O,val,4,1,1,419257
neg,NEG-C000732,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)C4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)[C@H](O)C[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O,val,4,1,1,418531
neg,NEG-C000743,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I,val,5,1,1,22591
neg,NEG-C000746,CC(=O)Nc1c(OCc2cncn2C)n(C)c2c(C)cccc12,val,5,1,1,180791
neg,NEG-C000767,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C,val,8,1,1,514741
neg,NEG-C000768,CC(=O)Nc1ccc(-c2cc(C(=O)c3ccccc3)sc2N2CCOCC2)cc1,val,5,1,1,350974
neg,NEG-C000775,CC(=O)Nc1ccc(C(=O)N(C)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1,val,5,1,1,380645
neg,NEG-C000784,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,val,6,1,1,473778
neg,NEG-C000796,CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)CC(=O)O)c1,val,8,1,1,29632
neg,NEG-C000797,CC(=O)Nc1ccc(C2(C(=O)NCc3ccc(F)c(Cl)c3)CCC2)cc1,val,8,1,1,482318
neg,NEG-C000816,CC(=O)Nc1ccc(NC(=O)Cn2c3c(c(=O)n(C4CCCCC4)c2=O)CCC3)cc1,val,8,1,1,357941
neg,NEG-C000818,CC(=O)Nc1ccc(NC(=O)c2ccc(NC(N)=O)cc2)cc1,val,5,1,1,128171
neg,NEG-C000819,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1,val,5,1,1,466861
neg,NEG-C000822,CC(=O)Nc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,val,8,1,1,87717
neg,NEG-C000824,CC(=O)Nc1ccc(Nc2cc(C3CCC3)nc(C3CC3)n2)cc1,val,16,1,2,259586
neg,NEG-C000830,CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)cc2O)cc1,val,5,1,1,127584
neg,NEG-C000832,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,val,4,1,1,532105
neg,NEG-C000833,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnn4c(C)nnc4c3)CC2)cc1,val,5,1,1,222555
neg,NEG-C000840,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)C2CCCCC2)cc1,val,8,1,1,108849
neg,NEG-C000844,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1,val,6,1,1,305499
neg,NEG-C000847,CC(=O)Nc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1,val,8,1,1,167973
neg,NEG-C000856,CC(=O)Nc1cccc(-c2nc(-c3ccc4c(c3)oc(=O)n4C(C)C)no2)c1C,val,5,1,1,309170
neg,NEG-C000863,CC(=O)Nc1cccc(C(C)NCc2cnc3n2CCC3)c1,val,5,1,1,187385
neg,NEG-C000878,CC(=O)Nc1cccc(Oc2nc(C)nc3sc4c(c23)CCC4)c1,val,5,1,1,207187
neg,NEG-C000882,CC(=O)Nc1cccc2c1ccn2CC(=O)O,val,8,1,1,24307
neg,NEG-C000894,CC(=O)Nc1cnn(C2CCN(C(=O)c3cc(C)cs3)C2)c1,val,5,1,1,100299
neg,NEG-C000898,CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)c2)cs1,val,5,1,1,351340
neg,NEG-C000923,CC(=O)OC(C)(C)C(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C,val,5,1,1,71306
neg,NEG-C000929,CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1,val,5,1,1,327288
neg,NEG-C000930,CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1C(=O)O,val,5,1,1,346938
neg,NEG-C000940,CC(=O)OC1C(O)C2C(C)C3=CC(=O)OC3(O)CC2C2(C)CCCC(C)(CO)C12,val,5,1,1,346383
neg,NEG-C000947,CC(=O)OC1CC(O)(C(C)C)C2C(OC(=O)c3ccc(O)cc3)C=C(C)C(=O)CC12C,val,8,1,1,370831
neg,NEG-C000958,CC(=O)OCC1(O)CCC2C(COC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)=COC(OC(=O)CC(C)C)C21,val,5,1,1,411267
neg,NEG-C000972,CC(=O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,val,3,1,1,359453
neg,NEG-C000974,CC(=O)OC[C@]12[C@H](OC(C)=O)C(=O)[C@@H]3[C@@H](O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1[C@@H](C)[C@H](C)C(=O)O[C@@H]([C@H](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,val,5,1,1,555053
neg,NEG-C000988,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)[C@@H]1O,val,5,1,1,402924
neg,NEG-C000993,CC(=O)O[C@@H]1[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](OC(=O)[C@]23CCC(C)(C)C[C@H]2C2=CCC4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@@]4(C)[C@]2(C)CC3)O[C@@H]1C,val,4,1,1,426107
neg,NEG-C001016,CC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12,val,5,1,1,6614
neg,NEG-C001017,CC(=O)Oc1cc(O)c(I)c2oc(C)cc(=O)c12,val,8,1,1,35283
neg,NEG-C001019,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O,val,8,1,1,539953
neg,NEG-C001020,CC(=O)Oc1ccc(NC(=O)CCC2CCCCC2)c(C(=O)O)c1,val,8,1,1,229996
neg,NEG-C001033,CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O,val,5,1,1,386103
neg,NEG-C001036,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O,val,5,1,1,421569
neg,NEG-C001041,CC(=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,val,8,1,1,40425
neg,NEG-C001042,CC(=O)c1c(NNS(=O)(=O)c2ccc(C)cc2)oc(C)cc1=O,val,8,1,1,93906
neg,NEG-C001049,CC(=O)c1c(O)cc(O)cc1O,val,13,1,1,438609
neg,NEG-C001051,CC(=O)c1c(O)cc2c(c1C)C(=O)CC(O)C2,val,8,1,1,42657
neg,NEG-C001055,CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)[nH]n1,val,8,1,1,243043
neg,NEG-C001068,CC(=O)c1ccc(NC(=O)C2Cc3ccc(Cl)cc3C(=O)O2)cc1,val,8,1,1,199921
neg,NEG-C001075,CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1,val,8,1,1,456181
neg,NEG-C001084,CC(=O)c1ccc(S(=O)(=O)NC(Cn2nccn2)C(C)C)cc1,val,9,1,1,106726
neg,NEG-C001092,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,val,8,1,1,468882
neg,NEG-C001101,CC(=O)c1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,val,8,1,1,159946
neg,NEG-C001102,CC(=O)c1cccc(NC(=O)c2ccc(OC3CCOCC3)nc2)c1,val,7,1,1,253025
neg,NEG-C001115,CC(=O)c1cn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,val,5,1,1,265758
neg,NEG-C001128,CC(C(=O)N1CCC(C(=O)O)CC1)n1cnc2ccccc21,val,7,1,1,138280
neg,NEG-C001131,CC(C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1)S(C)(=O)=O,val,8,1,1,105009
neg,NEG-C001133,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,val,5,1,1,513670
neg,NEG-C001150,CC(C(=O)Nc1ccc2c(c1)OCO2)N1CCCC(O)(C(N)=O)C1,val,5,1,1,146014
neg,NEG-C001159,CC(C(=O)Nc1cnc2c(c1)COCC2)c1cccc(F)c1,val,8,1,1,166753
neg,NEG-C001167,CC(C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCO2,val,8,1,1,450364
neg,NEG-C001172,CC(C(=O)O)N1CCN(c2ccc(Cl)cn2)CC1,val,5,1,1,28889
neg,NEG-C001177,CC(C(=O)O)n1cc(Cl)c(C2CC2)n1,val,5,1,1,439902
neg,NEG-C001187,CC(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1,val,5,1,1,88710
neg,NEG-C001191,CC(C)(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)c1cnc[nH]1,val,8,1,1,293532
neg,NEG-C001199,CC(C)(C(=O)O)C1(O)CCN(S(=O)(=O)C2CCOC2)CC1,val,8,1,1,53499
neg,NEG-C001202,CC(C)(C(=O)O)c1ccc(NS(=O)(=O)c2cnc[nH]2)cc1,val,8,1,1,43648
neg,NEG-C001216,CC(C)(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1,val,5,1,1,190345
neg,NEG-C001217,CC(C)(C)C(=O)NC1(C(F)(F)F)N=C2SCCN2C1=O,val,13,1,1,15583
neg,NEG-C001219,CC(C)(C)C(=O)NCC(=O)N1CCC(CCC(=O)O)CC1,val,8,1,1,114731
neg,NEG-C001224,CC(C)(C)C(=O)NS(=O)(=O)c1ccc(Br)cn1,val,5,1,1,502813
neg,NEG-C001231,CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCN1CCOCC1,val,4,1,1,236070
neg,NEG-C001235,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,val,5,1,1,447063
neg,NEG-C001240,CC(C)(C)C(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1N,val,8,1,1,62896
neg,NEG-C001242,CC(C)(C)C(NC(=O)c1ccc(F)c(C(F)F)c1)c1noc(=O)[nH]1,val,8,1,1,92613
neg,NEG-C001255,CC(C)(C)CC(=O)N1CC(CC(=O)O)c2ccccc21,val,8,1,1,147123
neg,NEG-C001269,CC(C)(C)CCC1(O)CC(C(=O)O)C1,val,6,1,1,19164
neg,NEG-C001278,CC(C)(C)Cc1ncc(C(=O)O)s1,val,5,1,1,442052
neg,NEG-C001301,CC(C)(C)NC(=O)Nc1cccc(C(=O)O)c1,val,8,1,1,29296
neg,NEG-C001305,CC(C)(C)NC(=O)c1ccc(C(=O)O)cc1,val,8,1,1,28255
neg,NEG-C001333,CC(C)(C)OC(=O)N1CC2CCC(C1)C2C(=O)O,val,5,1,1,52627
neg,NEG-C001336,CC(C)(C)OC(=O)N1CCC(C(=O)C(F)(F)F)CC1,val,8,1,1,450635
neg,NEG-C001343,CC(C)(C)OC(=O)N1CCC(Cc2ccccc2)(C(=O)O)CC1,val,8,1,1,234289
neg,NEG-C001363,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,val,5,1,1,113663
neg,NEG-C001364,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1,val,8,1,1,227524
neg,NEG-C001365,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,val,8,1,1,450592
neg,NEG-C001374,CC(C)(C)OC(=O)N1CCc2ccccc2C1C(=O)O,val,8,1,1,104874
neg,NEG-C001375,CC(C)(C)OC(=O)N1CCc2ccccc2[C@H]1C(=O)O,val,5,1,1,104856
neg,NEG-C001378,CC(C)(C)OC(=O)N1CCc2sc(C(=O)O)cc21,val,10,1,1,28499
neg,NEG-C001379,CC(C)(C)OC(=O)N1CCn2c(nc(Br)c2C(=O)O)C1,val,5,1,1,28773
neg,NEG-C001391,CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(C(=O)O)N2Cc1ccccc1,val,5,1,1,231303
neg,NEG-C001398,CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)O,val,8,1,1,104895
neg,NEG-C001404,CC(C)(C)OC(=O)N1[C@H]2CC[C@H]([C@H](O)C2)[C@H]1C(=O)O,val,6,1,1,52646
neg,NEG-C001409,CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(Br)cc1,val,5,1,1,44809
neg,NEG-C001411,CC(C)(C)OC(=O)NC(C(=O)O)c1ccc(O)cc1,val,5,1,1,48185
neg,NEG-C001428,CC(C)(C)OC(=O)NCCc1nc(C(=O)O)cs1,val,5,1,1,17506
neg,NEG-C001430,CC(C)(C)OC(=O)NC[C@@H]1[C@H](C(=O)O)C1(F)F,val,8,1,1,4846
neg,NEG-C001435,CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O,val,5,1,1,147611
neg,NEG-C001444,CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O,val,5,1,1,321083
neg,NEG-C001454,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccccc1Br,val,5,1,1,44814
neg,NEG-C001455,CC(C)(C)OC(=O)N[C@H](CC(=O)O)C(=O)OC(C)(C)C,val,8,1,1,53491
neg,NEG-C001462,CC(C)(C)OC(=O)N[C@H](CCC1CCCCC1)C(=O)O,val,8,1,1,515372
neg,NEG-C001467,CC(C)(C)OC(=O)N[C@H]1[C@@H](C(=O)O)[C@@H]2C=C[C@H]1C2,val,8,1,1,50764
neg,NEG-C001472,CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(N)cc1,val,4,1,1,221193
neg,NEG-C001486,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1,val,8,1,1,538028
neg,NEG-C001487,CC(C)(C)SCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,val,5,1,1,106103
neg,NEG-C001492,CC(C)(C)[C@]1(O)C[C@@H]2OC(=O)C[C@@]23C(=O)O[C@@H]2OC(=O)[C@@H](O)[C@]213,val,5,1,1,101733
neg,NEG-C001494,CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O,val,4,1,1,253884
neg,NEG-C001497,CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1,val,5,1,1,380627
neg,NEG-C001509,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1,val,5,1,1,352639
neg,NEG-C001518,CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1,val,5,1,1,171294
neg,NEG-C001527,CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1,val,5,1,1,264150
neg,NEG-C001540,CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,val,8,1,1,395094
neg,NEG-C001546,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,val,5,1,1,526685
neg,NEG-C001550,CC(C)(C)c1ccc(OCC(=O)Nc2cccc3ncccc23)cc1,val,5,1,1,313034
neg,NEG-C001553,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,val,13,1,2,519941
neg,NEG-C001557,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1,val,4,1,1,399592
neg,NEG-C001570,CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCCCN3CCCC3=O)c2)n1,val,5,1,1,233358
neg,NEG-C001571,CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)n1,val,5,1,1,253298
neg,NEG-C001579,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,val,5,1,1,559115
neg,NEG-C001581,CC(C)(C)c1ncc(C(=O)O)o1,val,8,1,1,435496
neg,NEG-C001583,CC(C)(C)c1ncc(NC(=O)N2CCCC(N3CCCC3)C2)cn1,val,4,1,1,237432
neg,NEG-C001584,CC(C)(C)c1ncc(NC(=O)N2CCOCC2)cn1,val,8,1,1,51348
neg,NEG-C001603,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,val,6,1,1,543748
neg,NEG-C001607,CC(C)(C)n1nnc(C(=O)N2CCCCC2C(=O)O)n1,val,8,1,1,32228
neg,NEG-C001608,CC(C)(C)n1nnc(C(=O)O)n1,val,2,1,1,428539
neg,NEG-C001611,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,val,8,1,1,483832
neg,NEG-C001622,CC(C)(CNc1ccnc2c([N+](=O)[O-])cccc12)C(N)=O,val,5,1,1,67167
neg,NEG-C001624,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccccc1,val,13,1,1,151972
neg,NEG-C001635,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,val,8,1,1,449805
neg,NEG-C001636,CC(C)(F)C[C@H](N[C@@H](c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,val,5,1,1,495030
neg,NEG-C001640,CC(C)(NC(=O)C1CSc2ccccc2O1)C(=O)O,val,8,1,1,44650
neg,NEG-C001658,CC(C)(O)C1CCC(NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1,val,4,1,1,291776
neg,NEG-C001659,CC(C)(O)C1CCC(Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1,val,4,1,1,339045
neg,NEG-C001664,CC(C)(O)CCC(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,val,4,1,1,407635
neg,NEG-C001665,CC(C)(O)CCCC(C)(O)c1ccc(C(=O)O)cc1O,val,5,1,1,111882
neg,NEG-C001689,CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,val,8,1,1,41173
neg,NEG-C001690,CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)C(=O)O,val,8,1,1,350551
neg,NEG-C001697,CC(C)(Oc1ccc(F)cc1)C(=O)O,val,8,1,1,1419
neg,NEG-C001698,CC(C)(Oc1ccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4ccc(OC(C)(C)C(=O)O)cc4)c(Cl)c3)cc2Cl)cc1)C(=O)O,val,8,1,1,414878
neg,NEG-C001711,CC(C)=CCC/C(C)=C/CC/C(C)=C/CSc1ccccc1C(=O)O,val,5,1,1,491181
neg,NEG-C001716,CC(C)=CCC/C(C)=C/COCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O,val,5,1,1,271363
neg,NEG-C001728,CC(C)=CCC/C(C)=C/Cc1ccc(O)c(C(=O)c2c(O)cc(C(=O)O)cc2C=O)c1O,val,8,1,1,377932
neg,NEG-C001739,CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12,val,1,1,1,121936
neg,NEG-C001742,CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12,val,8,1,1,419455
neg,NEG-C001743,CC(C)=CCc1c(-c2ccc(O)c3c2OC(C)(C)C=C3)oc2cc(O)cc(O)c2c1=O,val,8,1,1,376409
neg,NEG-C001747,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2,val,8,1,1,550554
neg,NEG-C001752,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O,val,6,1,1,377791
neg,NEG-C001754,CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O,val,5,1,1,247771
neg,NEG-C001773,CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O,val,5,1,1,551441
neg,NEG-C001774,CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc13)C=CC(C)(C)O2,val,5,1,1,376370
neg,NEG-C001778,CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O,val,5,1,1,377914
neg,NEG-C001779,CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O,val,6,1,1,377777
neg,NEG-C001797,CC(C)=NNC1=NC(=O)C(CC(=O)Nc2cc(C)cc(C)c2)S1,val,5,1,1,143409
neg,NEG-C001798,CC(C)C(=O)C1(C(C)CC(=O)O)CCC(C)C(=O)C1,val,8,1,1,114165
neg,NEG-C001804,CC(C)C(=O)N1CCCCC1C(=O)O,val,5,1,1,5693
neg,NEG-C001807,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,val,8,1,1,536419
neg,NEG-C001812,CC(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1,val,5,1,1,233057
neg,NEG-C001816,CC(C)C(=O)NC1CCCN(C(=O)CCc2ccccc2C(=O)O)C1,val,8,1,1,268504
neg,NEG-C001823,CC(C)C(=O)Nc1cc(C(=O)O)ccn1,val,5,1,1,446822
neg,NEG-C001826,CC(C)C(=O)Nc1ccc(C(=O)O)cc1,val,5,1,1,14881
neg,NEG-C001830,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,val,16,1,1,447767
neg,NEG-C001832,CC(C)C(=O)Nc1cccc(F)c1C(=O)O,val,8,1,1,12863
neg,NEG-C001833,CC(C)C(=O)Nc1cccc(NC(=O)Cc2cccc3ccccc23)c1,val,8,1,1,334000
neg,NEG-C001858,CC(C)C(C(=O)O)N1CCCS1(=O)=O,val,8,1,1,436318
neg,NEG-C001881,CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N1CCCC1C(=O)Nc1c(O)cccc1C(=O)O,val,8,1,1,368183
neg,NEG-C001884,CC(C)C(NC(=O)c1ccccc1)C(=O)NCc1cc(=O)n(C)c(=O)n1C,val,8,1,1,265599
neg,NEG-C001887,CC(C)C(NC(=O)c1cn(-c2ccccc2)nn1)C(=O)O,val,8,1,1,67159
neg,NEG-C001909,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,val,16,1,1,270804
neg,NEG-C001912,CC(C)C1CN(C(=O)NCCC2(O)CCOCC2)CCO1,val,5,1,1,115184
neg,NEG-C001915,CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC1=O,val,4,1,1,416027
neg,NEG-C001921,CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C,val,6,1,1,414795
neg,NEG-C001924,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,val,5,1,1,520026
neg,NEG-C001929,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1,val,5,1,1,530912
neg,NEG-C001936,CC(C)CC(C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1)n1cccc1,val,6,1,1,263804
neg,NEG-C001937,CC(C)CC(C(=O)Nc1ccc2c(c1)OCCCO2)n1cccc1,val,5,1,1,264170
neg,NEG-C001946,CC(C)CC(C(=O)O)N1CCN(C(=O)CN2CCOCC2)CC1,val,8,1,1,155211
neg,NEG-C001954,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,val,5,1,1,476031
neg,NEG-C001963,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O,val,5,1,1,507701
neg,NEG-C001966,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,val,4,1,1,507696
neg,NEG-C001969,CC(C)CC(O)CNC(=O)Cn1cc(C2CC2)nn1,val,5,1,1,52964
neg,NEG-C001976,CC(C)CC1=NN(C(=O)c2ccncc2)C(O)(C(F)(F)F)C1,val,5,1,1,65738
neg,NEG-C001981,CC(C)CC1CN(C)CCN1C(=O)CCc1cn[nH]n1,val,5,1,1,79644
neg,NEG-C002008,CC(C)CCSc1nnc(-c2c[nH]c3ccccc23)n1C,val,8,1,1,144214
neg,NEG-C002014,CC(C)CN(CC(C)C)C(=O)c1cncc(O)c1,val,8,1,1,77801
neg,NEG-C002021,CC(C)CN1CC(C(=O)O)CC1=O,val,4,1,1,442929
neg,NEG-C002024,CC(C)CN1CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1,val,5,1,1,197124
neg,NEG-C002027,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O,val,6,1,1,468370
neg,NEG-C002028,CC(C)CN1N=C(C(=O)O)CCC1=O,val,5,1,1,442511
neg,NEG-C002040,CC(C)COC(=O)Nc1nnc(Sc2ncc(C(F)(F)F)cc2Cl)s1,val,5,1,1,37833
neg,NEG-C002050,CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H](O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O,val,5,1,1,341831
neg,NEG-C002060,CC(C)C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1,val,7,1,1,30472
neg,NEG-C002070,CC(C)C[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,val,8,1,1,270965
neg,NEG-C002078,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O,val,6,1,1,323834
neg,NEG-C002093,CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N,val,7,1,1,115071
neg,NEG-C002119,CC(C)Cc1nnc(-c2cc3ccccc3n2CC(=O)NCc2ccc3c(c2)OCO3)o1,val,5,1,1,365748
neg,NEG-C002125,CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCCC34CCN(C)CC4)cc(C(C)C)nc21,val,2,1,1,372368
neg,NEG-C002147,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,val,8,1,1,463646
neg,NEG-C002159,CC(C)N1C(=O)c2cccnc2Sc2cc(NC(=O)Cc3ccsc3)ccc21,val,8,1,1,307193
neg,NEG-C002164,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,val,6,1,1,547216
neg,NEG-C002169,CC(C)NC(=O)C1CCCC(NC(=O)C2C(C)C2(F)F)C1,val,8,1,1,113405
neg,NEG-C002172,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1,val,16,1,1,384272
neg,NEG-C002181,CC(C)NC(=O)Nc1nc2cc3c(cc2s1)OCO3,val,8,1,1,25561
neg,NEG-C002187,CC(C)NCC(=O)N/N=C/c1ccc(OC2CSC2)cc1,val,4,1,1,108418
neg,NEG-C002191,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1,val,8,1,1,514359
neg,NEG-C002192,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,val,8,1,1,464489
neg,NEG-C002200,CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,val,10,1,1,101896
neg,NEG-C002205,CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1,val,16,1,1,344100
neg,NEG-C002213,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,val,8,1,1,535542
neg,NEG-C002218,CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F,val,26,1,1,408179
neg,NEG-C002231,CC(C)Oc1ccc(C(C)NC(=O)c2cn[nH]c2)cc1,val,5,1,1,102602
neg,NEG-C002234,CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC[C@@H](C(=O)O)C3)n2)c1,val,6,1,1,378039
neg,NEG-C002237,CC(C)Oc1cccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1,val,5,1,1,317386
neg,NEG-C002241,CC(C)Oc1cncc(C(=O)O)c1,val,5,1,1,440499
neg,NEG-C002260,CC(C)Sc1nc(=O)c2c([nH]1)-c1ccccc1CC2C1CCCC1,val,9,1,1,292904
neg,NEG-C002265,CC(C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O,val,8,1,1,44145
neg,NEG-C002266,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,val,5,1,1,505604
neg,NEG-C002267,CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1,val,6,1,1,400930
neg,NEG-C002271,CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCCCO2)C(=O)O,val,8,1,1,104950
neg,NEG-C002273,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H]1C[C@@H]1C(=O)O,val,5,1,1,114201
neg,NEG-C002275,CC(C)[C@@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1,val,8,1,1,206285
neg,NEG-C002278,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,val,5,1,1,465111
neg,NEG-C002288,CC(C)[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,val,3,1,1,234279
neg,NEG-C002300,CC(C)[C@H](NC(=O)Nc1cscc1Br)C(N)=O,val,5,1,1,4185
neg,NEG-C002307,CC(C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,val,4,1,1,458873
neg,NEG-C002332,CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,val,5,1,1,371039
neg,NEG-C002333,CC(C)c1cc(C(=O)NC(CO)c2ccc(F)cc2)n(C)n1,val,8,1,1,141858
neg,NEG-C002349,CC(C)c1cc(NC(=O)C2(C)CCCNC2)n[nH]1,val,5,1,1,52880
neg,NEG-C002351,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1,val,5,1,1,535152
neg,NEG-C002370,CC(C)c1ccc(/C=N\NC(=O)c2ccc(O)cc2)cc1,val,8,1,1,171393
neg,NEG-C002373,CC(C)c1ccc(C(=O)NC(Cc2ccccc2)c2nnc(N3CCSCC3)o2)cc1,val,5,1,1,368929
neg,NEG-C002379,CC(C)c1ccc(C(=O)O)cc1S(=O)(=O)N1CCNC(=O)CC1,val,8,1,1,106198
neg,NEG-C002409,CC(C)c1cccc(S(=O)(=O)NC(=O)CCC2Cc3ccccc3NC2=O)c1,val,8,1,1,317839
neg,NEG-C002412,CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O,val,8,1,1,412577
neg,NEG-C002422,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1,val,5,1,1,455023
neg,NEG-C002423,CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O,val,16,1,1,342940
neg,NEG-C002428,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,val,8,1,1,458642
neg,NEG-C002432,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,val,5,1,1,509028
neg,NEG-C002441,CC(C)c1ncc(Cl)c(C(=O)NCC(=O)O)n1,val,5,1,1,2321
neg,NEG-C002453,CC(C)c1nnc(NC(=O)COc2ccc3ccccc3c2)s1,val,5,1,1,167282
neg,NEG-C002471,CC(C)n1c(=O)[nH]c2ccc(C(=O)O)cc21,val,2,1,1,13206
neg,NEG-C002472,CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O,val,16,1,1,102718
neg,NEG-C002490,CC(C)n1cnc2cc(CNC(=O)c3ccc(C#N)cc3)ccc21,val,5,1,1,246806
neg,NEG-C002494,CC(C)n1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnc21,val,5,1,1,330253
neg,NEG-C002508,CC(C)n1ncnc1CNC(=O)c1cccc(C(=O)O)c1,val,8,1,1,67195
neg,NEG-C002515,CC(C1CC1)N(C1CC1)S(=O)(=O)c1occc1C(=O)O,val,8,1,1,48190
neg,NEG-C002522,CC(CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)C(=O)O,val,6,1,1,407107
neg,NEG-C002540,CC(CCCC(C)(O)C1CCC(C)(O)C1C)C(=O)O,val,5,1,1,115289
neg,NEG-C002541,CC(CCCCCC(CCCCCCCCCCCC(CC(=O)O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,419921
neg,NEG-C002552,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,val,21,1,1,264064
neg,NEG-C002553,CC(CCc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1,val,4,1,1,133605
neg,NEG-C002563,CC(CNC(=O)c1ccc2c(c1)NC(=O)CCN2C)N1CCCCC1=O,val,5,1,1,269237
neg,NEG-C002566,CC(CNC(=O)c1cccc(C2CCOC2)c1)C(=O)O,val,8,1,1,104772
neg,NEG-C002568,CC(CNC(=O)c1cccc2[nH]c(=O)oc12)c1cccc(F)c1,val,8,1,1,161879
neg,NEG-C002571,CC(CNS(=O)(=O)c1ccc(Cl)cc1)n1cncn1,val,8,1,1,14110
neg,NEG-C002577,CC(Cc1ccc(Cl)cc1Cl)NC(=O)N1CCNC(=O)C1,val,5,1,1,67950
neg,NEG-C002583,CC(Cc1ccccc1F)NC(=O)N[C@H]1Cc2ccccc2[C@@H]1O,val,4,1,1,255200
neg,NEG-C002592,CC(Cn1cc(Cl)cn1)C(=O)O,val,5,1,1,434127
neg,NEG-C002602,CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1,val,5,1,1,550063
neg,NEG-C002609,CC(N)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1,val,5,1,1,126119
neg,NEG-C002618,CC(NC(=O)C1(C)CCC(=O)NC1)c1ccc(-c2cccnc2)cc1,val,5,1,1,289375
neg,NEG-C002630,CC(NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)C(=O)N1CCCc2ccccc21,val,8,1,1,379047
neg,NEG-C002631,CC(NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc(Cl)c(F)c1,val,5,1,1,281279
neg,NEG-C002643,CC(NC(=O)CCc1nc2ccccc2[nH]1)C(=O)O,val,5,1,1,43528
neg,NEG-C002649,CC(NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C)c1ccccc1,val,9,1,1,309993
neg,NEG-C002652,CC(NC(=O)Cn1cc(CO)nn1)c1ccc(Cl)cc1Cl,val,5,1,1,41142
neg,NEG-C002666,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,val,8,1,1,456949
neg,NEG-C002668,CC(NC(=O)OC(C)(C)C)C1CCC(C(=O)Nc2ccncc2)CC1,val,8,1,1,271942
neg,NEG-C002670,CC(NC(=O)OC(C)(C)C)c1cccc(C(=O)O)c1,val,8,1,1,74729
neg,NEG-C002682,CC(NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,val,5,1,1,354558
neg,NEG-C002698,CC(NC(=O)c1ccoc1)C(=O)NCC1(N2CCOCC2)CCCCC1,val,5,1,1,271971
neg,NEG-C002716,CC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)NC(C)(C)C,val,7,1,1,106920
neg,NEG-C002734,CC(O)(C(=O)O)c1ccc(F)cc1,val,8,1,1,446207
neg,NEG-C002742,CC(O)(CC(=O)O)CC(=O)O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO)[C@H]1O,val,5,1,1,484776
neg,NEG-C002757,CC(O)(CNC(=O)C1CC=CCC1)c1ccc2c(c1)OCO2,val,4,1,1,185673
neg,NEG-C002764,CC(O)(CNC(=O)Cc1ccc(F)cc1)c1cc2ccccc2s1,val,8,1,1,245876
neg,NEG-C002772,CC(O)(CNC(=O)c1cc(-c2ccccc2)on1)Cc1ccco1,val,5,1,1,210872
neg,NEG-C002787,CC(O)(CNC(=O)c1cncc(Br)c1)c1ccco1,val,8,1,1,39160
neg,NEG-C002792,CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1,val,8,1,1,458610
neg,NEG-C002804,CC(O)(Cn1ccccc1=O)C(=O)O,val,5,1,1,440685
neg,NEG-C002812,CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)NCC(=O)O)OC1OC(CO)C(O)C(O)C1O,val,4,1,1,408096
neg,NEG-C002815,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,val,7,1,1,526358
neg,NEG-C002819,CC(O)CC(=O)c1cc(O)ccc1O,val,5,1,1,3012
neg,NEG-C002827,CC(O)CNC(C)c1cccc(S(N)(=O)=O)c1,val,5,1,1,18452
neg,NEG-C002831,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1,val,13,1,1,248467
neg,NEG-C002836,CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F,val,8,1,1,302606
neg,NEG-C002838,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,val,5,1,1,471843
neg,NEG-C002841,CC(Oc1ccc(C(F)(F)F)cc1)C(=O)O,val,8,1,1,9071
neg,NEG-C002852,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,val,8,1,1,384157
neg,NEG-C002853,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,val,5,1,1,391667
neg,NEG-C002860,CC(Oc1ccccc1)C(=O)N1CCC(CC(=O)O)CC1,val,5,1,1,147319
neg,NEG-C002867,CC(Oc1ccccc1C(F)(F)F)C(=O)O,val,8,1,1,9063
neg,NEG-C002871,CC(Oc1cccnc1)C(=O)O,val,8,1,1,438937
neg,NEG-C002874,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,val,8,1,1,527858
neg,NEG-C002895,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl,val,4,1,1,550835
neg,NEG-C002906,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCc1ccc(O)c(O)c1,val,5,1,1,406946
neg,NEG-C002913,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,val,8,1,1,484272
neg,NEG-C002914,CC1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)NCCc2ccccc2)C1,val,5,1,1,357514
neg,NEG-C002931,CC1(C(=O)O)CCCN1CC(=O)Nc1ccc(F)cc1Cl,val,8,1,1,65202
neg,NEG-C002937,CC1(C)C(=O)C(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,val,4,1,1,311960
neg,NEG-C002943,CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc12,val,8,1,1,56826
neg,NEG-C002952,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,val,8,1,1,553181
neg,NEG-C002953,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1,val,8,1,1,509708
neg,NEG-C002954,CC1(C)C2CCC(CO[C@@H]3O[C@H](CO[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C1C2,val,5,1,1,327486
neg,NEG-C002966,CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1,val,5,1,1,356520
neg,NEG-C002983,CC1(C)CC(NC(=O)C2CC(C(=O)O)=NN2c2ccccc2)CCO1,val,5,1,1,530984
neg,NEG-C002987,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1,val,8,1,1,452467
neg,NEG-C002998,CC1(C)CC2C(C1)C(C)(O)C13CC1(COC3=O)C2O,val,5,1,1,111715
neg,NEG-C003003,CC1(C)CC2C=C(C(=O)O)C3COC(=O)C(O)(CO)C23C1,val,5,1,1,107590
neg,NEG-C003008,CC1(C)CCC(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1,val,8,1,1,422434
neg,NEG-C003010,CC1(C)CCC(NC(=O)c2cc3c(F)cc(F)cc3[nH]2)CC1,val,8,1,1,178802
neg,NEG-C003024,CC1(C)CCCCC1CC(=O)NS(=O)(=O)c1ccc2n[nH]nc2c1,val,8,1,1,149489
neg,NEG-C003030,CC1(C)CC[C@@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(C1)C1=CCC3[C@@]4(C)CC[C@@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@H](O[C@@H]6OC[C@](O)(CO)[C@H]6O)[C@H]5O)C(C)(C)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O,val,4,1,1,500325
neg,NEG-C003037,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(CO)C5CC[C@]43C)C2C1,val,4,1,1,416352
neg,NEG-C003041,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)C5CC[C@]43C)[C@@H]2[C@@H]1O,val,5,1,1,407566
neg,NEG-C003045,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,val,4,1,1,416474
neg,NEG-C003059,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,val,4,1,1,407493
neg,NEG-C003060,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(C=O)[C@@H]5CC[C@]43C)[C@@H]2C1,val,4,1,1,498217
neg,NEG-C003061,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,val,4,1,1,407605
neg,NEG-C003062,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,val,6,1,1,416781
neg,NEG-C003064,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(CO)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,val,4,1,1,416666
neg,NEG-C003071,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,val,6,1,1,423812
neg,NEG-C003094,CC1(C)CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CC(C(F)(F)F)O1,val,6,1,1,63600
neg,NEG-C003104,CC1(C)C[C@@]2(C[C@@H]2C(=O)O)c2ccccc2O1,val,4,1,1,67676
neg,NEG-C003105,CC1(C)C[C@H]2CN(C(=O)Cc3cc(=O)[nH]c(=O)[nH]3)C[C@H]21,val,8,1,1,73600
neg,NEG-C003107,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,val,5,1,1,520008
neg,NEG-C003112,CC1(C)Cc2cc(S(=O)(=O)NCc3nnc(C(C)(C)C)s3)ccc2O1,val,4,1,1,190503
neg,NEG-C003120,CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C2=CC(=O)OC(c4ccoc4)C2(C)CCC13,val,4,1,1,387672
neg,NEG-C003128,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(=O)[nH]c1=O,val,5,1,1,450489
neg,NEG-C003134,CC1(C)Oc2cc(NS(C)(=O)=O)ccc2N(c2ccc(F)cc2)C1=O,val,5,1,1,166939
neg,NEG-C003135,CC1(C)Oc2cc3oc(-c4cc(O)cc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c4)cc3cc2CC1O,val,3,1,1,367835
neg,NEG-C003140,CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)Nc1ncn[nH]1,val,16,1,1,91260
neg,NEG-C003142,CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO,val,5,1,1,221762
neg,NEG-C003148,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,val,10,1,1,139562
neg,NEG-C003161,CC1(C)c2cc(Cl)ccc2N(CCc2nn[nH]n2)c2ccc(Cl)cc21,val,5,1,1,205555
neg,NEG-C003174,CC1(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CCOCC1,val,6,1,1,46467
neg,NEG-C003180,CC1(NC(=O)Nc2ccn3ccnc3c2)CCCOC1,val,5,1,1,72023
neg,NEG-C003192,CC1(NS(=O)(=O)c2ccc(OCC(=O)O)cc2)CCOC1,val,5,1,1,48237
neg,NEG-C003207,CC1(c2ccc(CNC(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)NC(=O)NC1=O,val,8,1,1,336684
neg,NEG-C003220,CC1(c2ccccc2)CN(C(=O)Nc2ccc(S(C)(=O)=O)cn2)C1,val,5,1,1,175924
neg,NEG-C003222,CC12CC(O)C(O)C=C1c1cc(O)cc(O)c1C(=O)O2,val,5,1,1,62503
neg,NEG-C003226,CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCCn1ncnn1,val,6,1,1,177854
neg,NEG-C003227,CC12CCC(C(=O)N(NC(=O)c3ccccc3Cl)C1=O)C2(C)C,val,3,1,1,174068
neg,NEG-C003234,CC1=C(C#N)C(c2ccc3n[nH]c(C)c3c2)C(C#N)=C(C)N1,val,5,1,1,162659
neg,NEG-C003237,CC1=C(C(=O)N(C)Cc2nc3ccccc3[nH]2)CCO1,val,5,1,1,96082
neg,NEG-C003238,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,val,8,1,1,530863
neg,NEG-C003247,CC1=C(C(=O)Nc2ccccc2)C(c2cn(C)nc2C)NC(=O)N1,val,8,1,1,177312
neg,NEG-C003248,CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2OCc2ccccc2)n2nnnc2N1,val,6,1,1,384305
neg,NEG-C003254,CC1=C(C(=O)O)/C(=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(OC(=O)/C=C\c2ccc(O)cc2)C1,val,5,1,1,369121
neg,NEG-C003263,CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)NC(=O)N1,val,5,1,1,364571
neg,NEG-C003277,CC1=C(CC/C(C)=C/C(=O)O)[C@@]2(C)CCCC(C)(C)C2CC1=O,val,5,1,1,301355
neg,NEG-C003280,CC1=C(COC2OC(CO)C(O)C(O)C2O)C(C(CO)C(=O)O)CC1,val,5,1,1,154503
neg,NEG-C003287,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)NC2CCCCC2)CC1,val,2,1,1,345187
neg,NEG-C003288,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Nc2cccc(C#N)c2)CC1,val,8,1,1,352776
neg,NEG-C003291,CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(CS(=O)(=O)O)C2C(OC(=O)Cc2ccc(O)cc2)C1,val,5,1,1,354136
neg,NEG-C003307,CC1=CC(=O)NS(=O)(=O)O1,val,8,1,1,424706
neg,NEG-C003308,CC1=CC(=O)[C@@H](O)[C@@]2(C)C1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@@H](C)[C@@H](O)[C@H](O)C2[C@@]13C,val,1,1,1,299871
neg,NEG-C003312,CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@]4(O)OC[C@@]35[C@@H](C[C@@H]12)OC(=O)[C@H](O)[C@@]5(O)[C@@]1(CO1)[C@H]4O,val,5,1,1,293857
neg,NEG-C003314,CC1=CC23[C@H](C=C(C(=O)O)[C@@H]2COC(=O)[C@]3(O)CO)[C@@H]1C,val,5,1,1,101675
neg,NEG-C003317,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,val,5,1,1,492043
neg,NEG-C003325,CC1=C\[C@@H](O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)O[C@H](C(C)C)[C@H](C)/C=C/C(=O)NC\C=C\1,val,13,1,1,400113
neg,NEG-C003326,CC1=NC(=O)C=CC1C(=O)O,val,5,1,1,433399
neg,NEG-C003347,CC1=Nc2cccc(C(=O)O)c2C1(C)C,val,4,1,1,449552
neg,NEG-C003351,CC1C(=O)CC2C3CCC(C(=O)O)C12CC3(C)CO,val,4,1,1,111734
neg,NEG-C003369,CC1CC(C(=O)NC2CCCN(S(C)(=O)=O)C2)CCO1,val,5,1,1,53650
neg,NEG-C003372,CC1CC(C(=O)O)CN(C(=O)Cc2ccc3c(c2)CCCO3)C1,val,8,1,1,229828
neg,NEG-C003384,CC1CC(NC(=O)Nc2cnc(C(C)(C)C)nc2)C1,val,6,1,1,77942
neg,NEG-C003385,CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1,val,5,1,1,460190
neg,NEG-C003387,CC1CC(O)/C=C/C(O)C(O)CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,val,5,1,1,220269
neg,NEG-C003411,CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,val,4,1,1,407385
neg,NEG-C003413,CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,val,5,1,1,556149
neg,NEG-C003425,CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCc1ccoc1,val,5,1,1,297287
neg,NEG-C003427,CC1CCC2C(C(=O)O)=CC3(O)CC(C)(C)CC123,val,8,1,1,111630
neg,NEG-C003432,CC1CCC2C(C)(C)CC(C)(CO)C2(O)C1C(=O)O,val,8,1,1,114972
neg,NEG-C003434,CC1CCC2C(C)(C)[C@H](O)CC[C@]2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(=O)O)C(=O)O)C3=O,val,5,1,1,400639
neg,NEG-C003437,CC1CCCC(O)(CNC(=O)C2CCC(=O)N2)C1,val,8,1,1,52705
neg,NEG-C003443,CC1CCCC2OC2C(=O)c2c(O)cc(O)cc2CC(=O)O1,val,10,1,1,136328
neg,NEG-C003453,CC1CCCCN1S(=O)(=O)c1ccccc1C(=O)O,val,5,1,1,48072
neg,NEG-C003456,CC1CCCN(C(=O)C(Cc2cn(-c3cncc(C(=O)O)c3)nn2)C2CC2)C1,val,8,1,1,295572
neg,NEG-C003457,CC1CCCN(C(=O)C2CCCOC2)C1C(=O)O,val,5,1,1,52526
neg,NEG-C003464,CC1CCCN(S(=O)(=O)c2csc(C(=O)O)c2)CC1,val,5,1,1,31013
neg,NEG-C003476,CC1CCN(C(=O)Nc2cc(C(C)(C)C)nn2C)CC12CCC2,val,5,1,1,237743
neg,NEG-C003478,CC1CCN(C(=O)Nc2cnn(CC(F)F)c2)CCS1(=O)=O,val,7,1,1,31219
neg,NEG-C003480,CC1CCN(C(=O)c2cc3c(s2)CCC(C(=O)NCc2cccnc2)C3)CC1,val,5,1,1,342009
neg,NEG-C003488,CC1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc(Br)cc3)n(C)c2)CC1,val,4,1,1,263629
neg,NEG-C003502,CC1CCc2c(sc(NC(=O)c3cccnc3Cl)c2C#N)C1,val,8,1,1,120072
neg,NEG-C003506,CC1CCc2oc3ccc(NS(=O)(=O)c4cccs4)cc3c2C1,val,8,1,2,169584
neg,NEG-C003510,CC1CCn2ncc(C(=O)NS(=O)(=O)c3ccc(Cl)cn3)c2C1,val,8,1,1,63221
neg,NEG-C003513,CC1CN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)Cc2ccccc21,val,8,1,1,335909
neg,NEG-C003515,CC1CN(C(=O)Cn2cc(NC(=O)NCC(C)(O)c3cccc(Cl)c3)cn2)CC(C)O1,val,5,1,1,323876
neg,NEG-C003516,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1,val,5,1,1,542435
neg,NEG-C003522,CC1CN(C(=O)c2cnc3nc[nH]c3c2)CCC1c1ccccc1,val,5,1,1,253503
neg,NEG-C003524,CC1CN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC(C)O1,val,4,1,1,189838
neg,NEG-C003526,CC1CN(CCNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CCO1,val,5,1,1,323135
neg,NEG-C003530,CC1CN(S(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)CC(C)O1,val,6,1,1,171761
neg,NEG-C003537,CC1COCCN1C(=O)CC1(CC(=O)O)CCCC1,val,5,1,1,78922
neg,NEG-C003540,CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCN(C)C)C3c3cccc(Cl)c3)ccc2O1,val,8,1,1,366195
neg,NEG-C003547,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,val,13,1,1,125740
neg,NEG-C003552,CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O,val,5,1,1,371381
neg,NEG-C003563,CC1OC(OC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)C(O)C(O)C1O,val,8,1,1,314566
neg,NEG-C003565,CC1OC(OC2C(C)OC(OC3C(O)C(OC4(COC(=O)/C=C/c5ccc(O)cc5)OC(CO)C(O)C4O)OC(CO)C3OC(=O)/C=C/c3ccc(O)cc3)C(O)C2O)C(O)C(O)C1O,val,4,1,1,420691
neg,NEG-C003579,CC1OC(OC2C(OC3C(O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,val,6,1,1,556667
neg,NEG-C003580,CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,val,4,1,1,556137
neg,NEG-C003582,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,val,4,1,1,393462
neg,NEG-C003583,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,val,11,1,1,412913
neg,NEG-C003590,CC1OC2(CCN(C(=O)NCc3ccccc3Cl)CC2)NC1=O,val,8,1,1,141364
neg,NEG-C003616,CCC(=O)N1CCC(NS(=O)(=O)c2cncc(Cl)c2)C1,val,8,1,1,28915
neg,NEG-C003618,CCC(=O)N1CCCCC1C(=O)NC1CC(=O)N(c2cccc(OC)c2)C1,val,5,1,1,298002
neg,NEG-C003630,CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,val,8,1,1,547674
neg,NEG-C003631,CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,val,21,1,1,246669
neg,NEG-C003632,CCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1,val,8,1,1,361615
neg,NEG-C003635,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2,val,5,1,1,453774
neg,NEG-C003637,CCC(=O)Nc1ccc(-c2nc3c(C)cccc3c(=O)o2)cc1,val,8,1,1,204141
neg,NEG-C003645,CCC(=O)Nc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1,val,8,1,1,246485
neg,NEG-C003647,CCC(=O)Nc1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1,val,8,1,1,89938
neg,NEG-C003650,CCC(=O)Nc1cccc(C(=O)N2CCCC(C(=O)O)C2)c1,val,7,1,1,142758
neg,NEG-C003660,CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C,val,2,1,1,400476
neg,NEG-C003661,CCC(=O)O[C@@H](O[P@](=O)(CCCCc1ccccc1)CC(=O)N1C[C@H](C2CCCCC2)C[C@H]1C(=O)O)C(C)C,val,16,1,1,407257
neg,NEG-C003663,CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C,val,5,1,1,279205
neg,NEG-C003668,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,val,5,1,1,490179
neg,NEG-C003679,CCC(C(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1,val,4,1,1,311495
neg,NEG-C003688,CCC(C(=O)O)N(C)C(=O)Cc1csc(C)n1,val,5,1,1,17384
neg,NEG-C003689,CCC(C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl,val,4,1,1,507661
neg,NEG-C003694,CCC(C(=O)O)n1cccn1,val,3,1,1,557671
neg,NEG-C003695,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,val,8,1,1,447927
neg,NEG-C003700,CCC(C)(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,val,8,1,1,144007
neg,NEG-C003708,CCC(C)(OC(C)=O)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)[C@H](O)[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2CC1(C)C,val,2,1,1,428150
neg,NEG-C003738,CCC(C)C1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C)NC(=O)C(C(C)O)NC1=O,val,5,1,1,555858
neg,NEG-C003741,CCC(C)CC(C)CC(CO)CC(C)/C=C(C)/C=C(/CC(C)C(=O)O)C(=O)O,val,5,1,1,361276
neg,NEG-C003747,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,val,8,1,1,507786
neg,NEG-C003749,CCC(C)NC(=O)Cn1cccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c1=O,val,5,1,1,318706
neg,NEG-C003758,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1,val,5,1,1,521302
neg,NEG-C003763,CCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,val,8,1,1,262978
neg,NEG-C003765,CCC(C)c1ccc(S(=O)(=O)N2CC(=O)Nc3ccccc32)cc1,val,8,1,1,217608
neg,NEG-C003768,CCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(Cl)cc1Cl,val,5,1,1,129355
neg,NEG-C003769,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1,val,5,1,1,484996
neg,NEG-C003784,CCC(CC)C(=O)NCCNc1ccc(-n2cccn2)nn1,val,8,1,1,111377
neg,NEG-C003794,CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1,val,8,1,1,395650
neg,NEG-C003797,CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O,val,13,1,1,79124
neg,NEG-C003799,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,val,8,1,1,463595
neg,NEG-C003809,CCC(CO)NC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1,val,8,1,1,209082
neg,NEG-C003821,CCC(NC(=O)CCC1CCNC1)c1ncc(-c2ccccc2)[nH]1,val,5,1,1,268710
neg,NEG-C003823,CCC(NC(=O)Cc1c(C)nn(C)c1C)(C(=O)O)c1ccc(Cl)cc1,val,5,1,1,223363
neg,NEG-C003830,CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O,val,5,1,1,525913
neg,NEG-C003838,CCC(O)(C(=O)O)c1cccc(Cl)c1,val,7,1,1,1200
neg,NEG-C003842,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,val,5,1,1,468566
neg,NEG-C003863,CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4cccc(Cl)c4)c(=O)c23)CO1,val,5,1,1,248391
neg,NEG-C003890,CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1,val,5,1,1,454712
neg,NEG-C003893,CCC1C(C(=O)O)CCN1S(=O)(=O)c1c(C)ccc2cccnc12,val,5,1,1,180326
neg,NEG-C003896,CCC1CC(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)CC(=O)N1,val,6,1,1,316851
neg,NEG-C003911,CCC1COCCN1CCOc1cccc(C(=O)O)c1,val,5,1,1,109458
neg,NEG-C003929,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,val,5,1,1,522750
neg,NEG-C003938,CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C2CC2)c1,val,8,1,1,98347
neg,NEG-C003951,CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c1O,val,8,1,1,341751
neg,NEG-C003952,CCCC(=O)c1c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c(O)c(Cc2c(O)c(CC3=C(O)C(C)(C)C(=O)C(C(C)=O)=C3O)c(O)c(C(=O)CCC)c2O)c1O,val,5,1,1,421586
neg,NEG-C003964,CCCC(CCC)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,val,8,1,2,300730
neg,NEG-C003965,CCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,val,8,1,1,194073
neg,NEG-C003967,CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1,val,3,1,1,550471
neg,NEG-C003975,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C,val,26,1,1,369594
neg,NEG-C003978,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,val,5,1,1,176139
neg,NEG-C003981,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,val,6,1,1,476932
neg,NEG-C003982,CCCCC(=O)Nc1ccc(NC(=O)c2cccs2)cc1OC,val,8,1,1,180159
neg,NEG-C003987,CCCCC(=O)Nc1nnc(COc2ccc(C(C)(C)C)cc2)s1,val,5,1,1,233067
neg,NEG-C003991,CCCCC(C(=O)O)N1C(=O)c2ccccc2C1=O,val,5,1,1,64937
neg,NEG-C004000,CCCCC(F)(F)C(=O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,val,8,1,1,301806
neg,NEG-C004016,CCCCC1CCC(C(=O)NC2CCS(=O)(=O)C2)CC1,val,5,1,1,115116
neg,NEG-C004021,CCCCC1CCC(c2nc(C#N)c(NCCCN3CCOCC3)o2)CC1,val,3,1,1,327143
neg,NEG-C004031,CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O,val,5,1,1,482480
neg,NEG-C004038,CCCCCCC(O)C(=O)O,val,5,1,1,436421
neg,NEG-C004042,CCCCCCC1OC23OC1CCC2CCC(O)C3O,val,4,1,1,521423
neg,NEG-C004045,CCCCCCCC(=O)OC[C@@H](O)[C@@H](OC)[C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O,val,8,1,1,488896
neg,NEG-C004050,CCCCCCCC/C=C\CCCCCCC(O)C(=O)O,val,5,1,1,238389
neg,NEG-C004076,CCCCCCCCCCCc1c(O)cc(O)cc1C(=O)OC(CCC)CCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1,val,3,1,1,415552
neg,NEG-C004091,CCCCCCNC(=O)CC1SC(Nc2ccc(Cl)cc2)=NC1=O,val,8,1,1,185925
neg,NEG-C004093,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,val,2,1,1,498933
neg,NEG-C004102,CCCCCCc1nnc(NC(=O)CCc2ccccc2)s1,val,1,1,1,190704
neg,NEG-C004107,CCCCCN=C(N)N/N=C/c1c[nH]c2ccc(OC)cc12,val,5,1,1,151343
neg,NEG-C004108,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,val,6,1,1,471186
neg,NEG-C004119,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,val,13,1,1,302033
neg,NEG-C004124,CCCCCc1c(C)[nH]c(SCc2cc(C)ccc2C)nc1=O,val,4,1,1,268613
neg,NEG-C004135,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1,val,8,1,1,318664
neg,NEG-C004137,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,val,8,1,1,477248
neg,NEG-C004152,CCCCNC(=O)CC1CCN(C(=O)c2[nH]c(C)cc2C)CC1,val,4,1,1,237278
neg,NEG-C004159,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,val,3,1,1,17948
neg,NEG-C004162,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,val,5,1,1,491302
neg,NEG-C004168,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,val,13,1,1,469034
neg,NEG-C004170,CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1,val,8,1,1,271560
neg,NEG-C004184,CCCCOc1c(Cl)cc(C(=O)Nc2nonc2CC)cc1Cl,val,5,1,1,94956
neg,NEG-C004187,CCCCOc1ccc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)cc1,val,5,1,1,139385
neg,NEG-C004192,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,val,5,1,1,488207
neg,NEG-C004193,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,val,5,1,1,488196
neg,NEG-C004194,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,val,5,1,1,493022
neg,NEG-C004206,CCCCOc1ccc(NC(=S)Nc2ccc(C)cc2)cc1,val,5,1,1,224926
neg,NEG-C004207,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,val,4,1,1,477294
neg,NEG-C004210,CCCCOc1cccc(C(=O)Nc2ncnc3sccc23)c1,val,9,1,2,167233
neg,NEG-C004217,CCCCS(=N)(=O)CC[C@H](N)C(=O)O,val,5,1,1,436530
neg,NEG-C004220,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,val,8,1,1,521154
neg,NEG-C004238,CCCCc1c(O)[nH]c(-c2ccccc2)c(C(=O)c2ccccc2)c1=O,val,8,1,1,333161
neg,NEG-C004243,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12,val,8,1,1,546212
neg,NEG-C004264,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,val,13,1,1,552427
neg,NEG-C004267,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,val,26,1,1,335449
neg,NEG-C004272,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,val,19,1,1,554226
neg,NEG-C004274,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,val,5,1,1,513005
neg,NEG-C004289,CCCN(CC(=O)O)C(=O)c1ccc(C)[nH]c1=O,val,8,1,1,29472
neg,NEG-C004293,CCCN(CC(=O)O)S(=O)(=O)c1ccc(OC)c(F)c1,val,8,1,1,505927
neg,NEG-C004304,CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,val,13,1,1,50782
neg,NEG-C004309,CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(CC)s3)cc21,val,5,1,1,296714
neg,NEG-C004321,CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1,val,5,1,1,360658
neg,NEG-C004325,CCCNC(=O)C(C)NC(=O)NCc1cccc(Oc2ccccc2F)c1,val,5,1,1,292026
neg,NEG-C004327,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,val,5,1,1,505983
neg,NEG-C004328,CCCNC(=O)CN1CCC(Nc2cc(C(F)(F)F)nc3ncnn23)CC1,val,4,1,1,147955
neg,NEG-C004333,CCCNC(=O)Nc1cc(-c2ccccc2)sc1C(=O)OCC,val,5,1,1,180173
neg,NEG-C004334,CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl,val,5,1,1,284171
neg,NEG-C004343,CCCNS(=O)(=O)c1csc(C(=O)O)c1,val,5,1,1,558276
neg,NEG-C004345,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,val,13,1,1,457195
neg,NEG-C004348,CCCOC(=O)c1ccc(NC(=O)C2C3C=CC(O3)C2C(=O)O)cc1,val,5,1,1,474124
neg,NEG-C004352,CCCOCC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC,val,8,1,1,78363
neg,NEG-C004361,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1,val,7,1,1,480689
neg,NEG-C004368,CCCOc1ccc(NC(=O)c2cncc(-c3cnn(C)c3)c2)cc1Cl,val,5,1,1,248350
neg,NEG-C004369,CCCOc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1,val,16,1,1,140149
neg,NEG-C004375,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,val,8,1,1,524707
neg,NEG-C004390,CCCS(=O)(=O)N1CCCc2cc(NC(=O)c3cc(Cl)ccc3OC)ccc21,val,5,1,1,288751
neg,NEG-C004394,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,val,8,1,1,511869
neg,NEG-C004404,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F,val,8,1,1,158641
neg,NEG-C004415,CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)n1,val,14,1,2,112027
neg,NEG-C004430,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,val,8,1,1,484187
neg,NEG-C004437,CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1,val,8,1,1,238322
neg,NEG-C004457,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC(F)F)cc2)n1,val,8,1,1,130067
neg,NEG-C004458,CCCc1cc(=O)n(CC(=O)Nc2cccc(F)c2)c(-n2nc(C)cc2C)n1,val,5,1,1,286629
neg,NEG-C004469,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,val,4,1,1,378594
neg,NEG-C004475,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c12,val,6,1,1,385252
neg,NEG-C004480,CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,val,8,1,1,375768
neg,NEG-C004484,CCCc1cc(C(=O)NCC(c2cccc(F)c2)N(C)C)n[nH]1,val,5,1,1,189700
neg,NEG-C004492,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C,val,5,1,1,409325
neg,NEG-C004495,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1,val,8,1,1,475919
neg,NEG-C004496,CCCc1cc(NC(=O)N2Cc3ccccc3N(C)CC2CC)n(C)n1,val,5,1,1,300316
neg,NEG-C004507,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,val,5,1,1,468113
neg,NEG-C004508,CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,val,8,1,1,367563
neg,NEG-C004511,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12,val,18,1,1,360234
neg,NEG-C004519,CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12,val,23,1,1,345360
neg,NEG-C004526,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,val,2,1,1,524071
neg,NEG-C004529,CCCc1nnsc1C(=O)NC1CCN(CCOC)CC1,val,5,1,1,79371
neg,NEG-C004533,CCCc1nnsc1C(=O)NCC1Cc2ccccc2CO1,val,5,1,1,138074
neg,NEG-C004549,CCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1C,val,1,1,1,357991
neg,NEG-C004551,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,val,5,1,1,472896
neg,NEG-C004555,CCCn1nc(C(=O)NC2CCC(=O)NC2=O)ccc1=O,val,5,1,1,46116
neg,NEG-C004557,CCCn1nccc1NC(=O)NC(CC)C(=O)NCc1cccs1,val,16,1,1,151583
neg,NEG-C004560,CCCn1nnc(NC(=S)NC(=O)c2ccc(C)cc2Cl)n1,val,5,1,1,43017
neg,NEG-C004566,CCCn1nnnc1NCc1ccc2c(c1)n(C)c(=O)n2C,val,4,1,1,74482
neg,NEG-C004570,CCN(C(=O)N[C@@H](CCSC)C(=O)O)c1ccccc1,val,5,1,1,75376
neg,NEG-C004576,CCN(C(=O)c1cccc(Nc2nccs2)c1)C1CC(=O)NC1=O,val,5,1,1,128365
neg,NEG-C004579,CCN(C)CCNc1ccc2nnc(C(F)(F)F)n2n1,val,8,1,1,16243
neg,NEG-C004585,CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)CCC2,val,5,1,1,104551
neg,NEG-C004586,CCN(CC(C)(C)O)C(=O)c1cc(Cl)ccc1O,val,8,1,1,48402
neg,NEG-C004589,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,val,13,1,1,64382
neg,NEG-C004595,CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1,val,5,1,1,141395
neg,NEG-C004597,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2F)c2ccccc21,val,8,1,1,335556
neg,NEG-C004608,CCN(CC)CCCC(C)Nc1c(C#N)c(SC)nc2ccc(F)cc12,val,5,1,1,297732
neg,NEG-C004612,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,val,5,1,1,359171
neg,NEG-C004618,CCN(CC)CCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1,val,3,1,1,361064
neg,NEG-C004625,CCN(CC)S(=O)(=O)c1cc(C(=O)NC(C)C(=O)Nc2ccccc2)ccc1F,val,8,1,1,292046
neg,NEG-C004631,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,val,8,1,1,218063
neg,NEG-C004634,CCN(CC)S(=O)(=O)c1csc(C(=O)O)c1,val,10,1,1,442305
neg,NEG-C004639,CCN(CC)c1ncc(C#N)c(NC(=O)CSc2nc3ccccc3s2)n1,val,5,1,1,212072
neg,NEG-C004640,CCN(CC1CCCO1)C(=S)NC(=O)c1ccc(OC)c(I)c1,val,5,1,1,145227
neg,NEG-C004641,CCN(CCC(=O)O)S(=O)(=O)c1ccc(C)c(C)c1,val,5,1,1,50772
neg,NEG-C004648,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,val,12,1,1,234441
neg,NEG-C004657,CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1,val,5,1,1,499247
neg,NEG-C004699,CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NC(C)Cc3ccco3)cc21,val,5,1,1,351037
neg,NEG-C004704,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)COc3cccc(C)c3)ccc21,val,4,1,1,364708
neg,NEG-C004708,CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C,val,5,1,1,409586
neg,NEG-C004709,CCN1C=C(C(=O)OCc2c(C)noc2C)C(C)=NS1(=O)=O,val,16,1,2,47222
neg,NEG-C004710,CCN1C=C(C(=O)OCc2cc(F)cc(F)c2)C(C)=NS1(=O)=O,val,8,1,1,60731
neg,NEG-C004722,CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1,val,5,1,1,408685
neg,NEG-C004736,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1,val,8,1,1,410505
neg,NEG-C004737,CCN1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1C,val,5,1,1,265981
neg,NEG-C004742,CCN1CCOC(CC(=O)Nc2ccc(C(C)C)cc2)C1=O,val,5,1,1,192535
neg,NEG-C004744,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1,val,5,1,1,476301
neg,NEG-C004747,CCN1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1,val,8,1,1,96488
neg,NEG-C004754,CCN=C1SC(C(=O)Nc2ccc(Cl)cc2)CC(=O)N1CC,val,5,1,1,98338
neg,NEG-C004755,CCN=C1SC(C(=O)Nc2cccc(OCC)c2)CC(=O)N1CC,val,8,1,1,190385
neg,NEG-C004763,CCNC(=O)CC1CCCCN1C(=O)c1csc(=O)[nH]1,val,8,1,1,50320
neg,NEG-C004772,CCNC(=O)N1CCC(NC(=O)c2cc(C(C)C)nn2C)C1,val,8,1,1,114454
neg,NEG-C004773,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1,val,5,1,1,459002
neg,NEG-C004774,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,val,8,1,1,460349
neg,NEG-C004781,CCNC(=O)Nc1ccc(OCC(=O)NCc2cc(OC)cc(OC)c2)nc1,val,8,1,1,265715
neg,NEG-C004785,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,val,8,1,1,478326
neg,NEG-C004786,CCNC(=O)c1cc(NC(=O)N2CCCC2c2cccc(C)c2)c(C)s1,val,7,1,1,295078
neg,NEG-C004794,CCNC(=O)c1nc(C(=O)NCc2ccccc2F)cs1,val,2,1,1,61256
neg,NEG-C004795,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,val,8,1,1,496032
neg,NEG-C004797,CCNC(=S)NNC(=O)c1csc(C)c1-c1ccccc1,val,8,1,1,97139
neg,NEG-C004799,CCNC(=S)Nc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1,val,8,1,1,278447
neg,NEG-C004802,CCNCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,val,5,1,1,289096
neg,NEG-C004806,CCNS(=O)(=O)C1CCN(C(C(=O)O)c2ccccc2C)C1,val,5,1,1,110575
neg,NEG-C004813,CCNS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC2)cc1,val,5,1,1,71880
neg,NEG-C004819,CCNc1cc(NCCNC(=O)c2sc(C)nc2C)nc(C)n1,val,5,1,1,111519
neg,NEG-C004820,CCNc1cncc(C(=O)O)n1,val,5,1,1,434267
neg,NEG-C004832,CCOC(=O)C(C)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1,val,8,1,1,265727
neg,NEG-C004852,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc2c(c1)OCO2,val,4,1,1,384007
neg,NEG-C004856,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,val,8,1,1,542063
neg,NEG-C004859,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,val,13,1,2,527506
neg,NEG-C004866,CCOC(=O)C1C(=O)C(=O)Nc2ccccc21,val,5,1,1,23309
neg,NEG-C004870,CCOC(=O)C1CCCN(C(=S)Nc2cc(C)cc(C)c2)C1,val,3,1,1,192370
neg,NEG-C004873,CCOC(=O)C1CCN(C(=S)Nc2cc(OC)c(Cl)cc2OC)CC1,val,5,1,1,189377
neg,NEG-C004874,CCOC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccc(OC)cc2)CC1,val,8,1,1,235075
neg,NEG-C004890,CCOC(=O)CNC(=O)CSc1c(CC)cnc2c1c(=O)n(C)c(=O)n2C,val,5,1,1,188850
neg,NEG-C004894,CCOC(=O)CNC(=O)c1cnc(OC2CCOCC2)c(Cl)c1,val,5,1,1,102028
neg,NEG-C004896,CCOC(=O)COc1ccc(/C=C2/SC(=S)NC2=O)cc1OC,val,5,1,1,457120
neg,NEG-C004897,CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1,val,8,1,1,353081
neg,NEG-C004898,CCOC(=O)Cc1cc(O)cc(O)c1C(C)=O,val,8,1,1,27215
neg,NEG-C004907,CCOC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,val,8,1,1,101016
neg,NEG-C004908,CCOC(=O)N1C(=O)c2ccccc2NC1(C(F)(F)F)C(F)(F)F,val,5,1,1,36099
neg,NEG-C004909,CCOC(=O)N1CCC(NC(=O)CC(C)CC(=O)O)CC1,val,8,1,1,79163
neg,NEG-C004912,CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1cccc(OC)c1,val,8,1,1,292833
neg,NEG-C004924,CCOC(=O)NS(=O)(=O)c1ccc(Cl)s1,val,8,1,1,433640
neg,NEG-C004930,CCOC(=O)Nc1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)cc2)s1,val,5,1,1,93929
neg,NEG-C004931,CCOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c(O)c1,val,8,1,1,538581
neg,NEG-C004938,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,val,16,1,1,379846
neg,NEG-C004939,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,val,16,1,1,360047
neg,NEG-C004944,CCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2,val,8,1,1,398508
neg,NEG-C004947,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,val,5,1,1,484751
neg,NEG-C004949,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)N3CCN(c4ccccn4)CC3)CC2)c1C,val,4,1,1,389200
neg,NEG-C004969,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCn3c2nc2ccccc23)CC1,val,6,1,1,369771
neg,NEG-C004970,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2)CC1,val,6,1,1,344495
neg,NEG-C004985,CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc(C)c1C,val,8,1,1,134845
neg,NEG-C004986,CCOC(=O)c1c(NCc2ccc(C)cc2)c2ccc(Cl)cc2[nH]c1=O,val,5,1,1,279185
neg,NEG-C004989,CCOC(=O)c1c(O)cc(=O)n(-c2ccc(OC)cc2)c1C,val,5,1,1,132893
neg,NEG-C005001,CCOC(=O)c1cc(NC(=O)C(C)c2ccc(CC(C)C)cc2)ccc1O,val,5,1,1,342721
neg,NEG-C005011,CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1,val,8,1,1,88926
neg,NEG-C005013,CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1,val,6,1,1,357318
neg,NEG-C005014,CCOC(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1,val,8,1,1,244350
neg,NEG-C005023,CCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1,val,8,1,1,283317
neg,NEG-C005032,CCOC(=O)c1ccc(O)c(O)c1,val,8,1,1,439777
neg,NEG-C005033,CCOC(=O)c1ccc(O)cc1,val,5,1,1,439767
neg,NEG-C005041,CCOC(=O)c1cccc(NS(=O)(=O)Cc2ccccc2)c1,val,8,1,1,132787
neg,NEG-C005047,CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21,val,8,1,1,374014
neg,NEG-C005069,CCOC(=O)c1nc(NCCc2ccc(OCC)c(OCC)c2)c2ccccc2n1,val,4,1,1,356882
neg,NEG-C005077,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(Cl)c(Cl)c1,val,10,1,2,329826
neg,NEG-C005087,CCOC(=O)c1sc(NC(=O)CSc2nnnn2C)nc1C,val,8,1,1,16121
neg,NEG-C005092,CCOC(=O)c1sc(NC(=O)c2c(OC)cccc2OC)cc1C,val,8,1,1,178164
neg,NEG-C005104,CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1,val,5,1,1,515128
neg,NEG-C005105,CCOC1(C(=O)O)CCOC1,val,4,1,1,431769
neg,NEG-C005116,CCOCCCNS(=O)(=O)c1cc(-c2cc(C)[nH]n2)sc1C,val,13,1,2,77001
neg,NEG-C005133,CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,val,8,1,1,294172
neg,NEG-C005134,CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O,val,5,1,1,379724
neg,NEG-C005136,CCO[C@H](COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1,val,8,1,1,315338
neg,NEG-C005148,CCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccs1,val,5,1,1,303875
neg,NEG-C005149,CCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OC(C)C,val,5,1,1,259279
neg,NEG-C005161,CCOc1cc(C2C(C(=O)OC)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F,val,8,1,1,352232
neg,NEG-C005166,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,val,16,1,1,395723
neg,NEG-C005182,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2,val,8,1,1,474089
neg,NEG-C005187,CCOc1ccc(-c2[nH]ncc2-c2ccc(OC)c(OC)c2)c(O)c1,val,8,1,1,253017
neg,NEG-C005205,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1,val,5,1,1,486998
neg,NEG-C005207,CCOc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,val,5,1,1,385063
neg,NEG-C005219,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,val,5,1,1,526321
neg,NEG-C005236,CCOc1ccc(C2CCCN2C(=O)Cn2ccc(C(=O)O)n2)cc1,val,8,1,1,221535
neg,NEG-C005237,CCOc1ccc(C=NNC(=O)c2ccc(C)nc2)cc1OC,val,5,1,1,175586
neg,NEG-C005240,CCOc1ccc(CC(=O)NC2CN(c3cnccn3)C2)cc1,val,5,1,1,181046
neg,NEG-C005246,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,val,5,1,1,483226
neg,NEG-C005261,CCOc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1,val,5,1,1,131064
neg,NEG-C005271,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SCC)ncc2Cl)cc1,val,5,1,1,366241
neg,NEG-C005283,CCOc1ccc(NC(=O)CSc2nnc3ccccn23)cc1,val,5,1,1,128054
neg,NEG-C005313,CCOc1ccc(S(=O)(=O)NCC(C)(O)CCc2ccccc2)cc1F,val,8,1,1,263874
neg,NEG-C005314,CCOc1ccc(S(=O)(=O)NCC(O)(c2ccco2)C2CC2)cc1F,val,8,1,1,179605
neg,NEG-C005325,CCOc1ccc(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1,val,8,1,1,180586
neg,NEG-C005327,CCOc1ccc(S(=O)(=O)Nc2ccn3nccc3c2)cc1C,val,8,1,1,131075
neg,NEG-C005328,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,val,8,1,1,457650
neg,NEG-C005337,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,val,8,1,1,553375
neg,NEG-C005339,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,val,10,1,1,313333
neg,NEG-C005342,CCOc1ccc2ccccc2c1C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1,val,4,1,1,365476
neg,NEG-C005350,CCOc1ccc2nc(SCCN3CCOCC3)[nH]c2c1,val,13,1,1,108389
neg,NEG-C005354,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1,val,5,1,1,542138
neg,NEG-C005362,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccccc1,val,8,1,1,177294
neg,NEG-C005374,CCOc1cccc2c1OCC(C(=O)O)C2,val,5,1,1,27185
neg,NEG-C005379,CCOc1ccccc1/C=N/NC(=O)Nc1ccc(OC)cc1,val,5,1,1,175591
neg,NEG-C005380,CCOc1ccccc1/C=N/NC(=O)c1cc2ccccc2nc1C,val,8,1,1,280049
neg,NEG-C005386,CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cccc(C(=O)NC)c1,val,8,1,1,339646
neg,NEG-C005402,CCOc1ccccc1NC(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12,val,8,1,1,352469
neg,NEG-C005405,CCOc1ccccc1NC(=O)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1,val,8,1,1,340220
neg,NEG-C005410,CCOc1ccccc1NC(=O)c1cccc(NC(=O)COc2c(C)cccc2C)c1,val,8,1,1,377211
neg,NEG-C005411,CCOc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1,val,8,1,1,330629
neg,NEG-C005412,CCOc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1,val,8,1,1,217968
neg,NEG-C005418,CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1,val,8,1,1,373372
neg,NEG-C005422,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,val,8,1,1,468142
neg,NEG-C005429,CCOc1nc2ccc(C(=O)NCC3CCCO3)cc2[nH]1,val,5,1,1,103120
neg,NEG-C005454,CCS(=O)(=O)N1CCCc2cc(NC(=O)COc3ccccc3OC)ccc21,val,5,1,1,292775
neg,NEG-C005456,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,val,8,1,1,478768
neg,NEG-C005472,CCS(=O)(=O)c1c[nH]c(=O)c(C(=O)N2CCCc3ccccc32)c1,val,6,1,1,171723
neg,NEG-C005478,CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,val,8,1,1,546713
neg,NEG-C005483,CCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(OC)ccc3OC)cc2s1,val,6,1,1,171845
neg,NEG-C005491,CCSc1cccc(C(=O)Nc2ccc3nc(C)sc3c2)c1,val,16,1,2,164885
neg,NEG-C005506,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,val,6,1,1,475099
neg,NEG-C005515,CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c(C)[nH]c2cc(=O)[nH]n2c1=O,val,5,1,1,152965
neg,NEG-C005522,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,val,5,1,1,270960
neg,NEG-C005531,CC[C@@H](C)[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,val,5,1,1,458863
neg,NEG-C005532,CC[C@@H](C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,val,4,1,1,142463
neg,NEG-C005535,CC[C@@H](C)[C@H](NC(=O)c1sc(-n2cccc2)nc1C)C(=O)O,val,5,1,1,459268
neg,NEG-C005540,CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1,val,5,1,1,315970
neg,NEG-C005544,CC[C@@H]1[C@@H]2CN(C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]3C[C@H]3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)[C@@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2(C)CC2)C[C@H]1C(F)F,val,8,1,1,419643
neg,NEG-C005547,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,val,13,1,1,352523
neg,NEG-C005549,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,val,4,1,1,275568
neg,NEG-C005550,CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2[nH]ncc21,val,5,1,1,289227
neg,NEG-C005560,CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC1=O,val,1,1,1,419736
neg,NEG-C005564,CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)O)[C@@H](C)CC,val,5,1,1,383046
neg,NEG-C005566,CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)CN)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,val,8,1,1,554314
neg,NEG-C005571,CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C,val,5,1,1,401552
neg,NEG-C005578,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,val,4,1,1,422983
neg,NEG-C005584,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(N)=O,val,5,1,1,425856
neg,NEG-C005586,CC[C@H](C)[C@H](NC(=O)c1cnn(-c2cccnc2)c1)C(=O)O,val,8,1,1,100538
neg,NEG-C005594,CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,val,8,1,1,374405
neg,NEG-C005596,CC[C@H](Nc1ncnc2nc[nH]c12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1,val,8,1,1,348139
neg,NEG-C005608,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C,val,5,1,1,459623
neg,NEG-C005623,CCc1c(C(=O)N2CCOCC2CCOC)[nH]c(C)c1C(N)=O,val,5,1,1,153567
neg,NEG-C005630,CCc1c(C(=O)NNC(=S)NC2CCCCC2)csc1C,val,8,1,1,112776
neg,NEG-C005645,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,val,8,1,1,480980
neg,NEG-C005650,CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O[C@H]1[C@H](O)[C@H](OC)[C@H](OC/C2=C\C=C\C[C@H](O)/C(C)=C\[C@H](CC)[C@@H](O[C@@H]3OC(C)(C)[C@@H](OC(=O)C(C)C)[C@H](O)[C@@H]3O)/C(C)=C\C(C)=C/C[C@@H]([C@@H](C)O)OC2=O)O[C@@H]1C,val,8,1,1,556829
neg,NEG-C005651,CCc1c(O)cc(-c2ccc(F)cc2)n(-c2ccccc2)c1=O,val,8,1,1,241445
neg,NEG-C005658,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1,val,8,1,1,403353
neg,NEG-C005663,CCc1cc(=O)nc(N2CCN(c3ccccc3Cl)CC2)[nH]1,val,5,1,1,136910
neg,NEG-C005667,CCc1cc(=O)oc2c(C)c(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,val,8,1,1,375875
neg,NEG-C005678,CCc1cc(C(=O)N2CCOCC2)nc2cc(-c3cccs3)nn12,val,5,1,1,172332
neg,NEG-C005681,CCc1cc(C(=O)NCc2cccnc2-n2ccnc2)n[nH]1,val,8,1,1,94401
neg,NEG-C005685,CCc1cc(C(=O)O)c2c(C)nn(CC)c2n1,val,8,1,1,27589
neg,NEG-C005691,CCc1cc(CNC(=O)NC2CCN(C3CCCC3)CC2)[nH]n1,val,3,1,1,197505
neg,NEG-C005694,CCc1cc(N2CCC(c3ncc[nH]3)CC2)nc(C)n1,val,8,1,1,108928
neg,NEG-C005698,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1,val,4,1,1,475414
neg,NEG-C005715,CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,val,5,1,1,353051
neg,NEG-C005725,CCc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCN(c2ccccn2)CC1)CC(C)(C)CC3=O,val,6,1,1,380021
neg,NEG-C005747,CCc1ccc(C(NC(=O)N2CC3(C2)NC(=O)NC3=O)C(C)C)cc1,val,8,1,1,231601
neg,NEG-C005769,CCc1ccc(O)c(C(=O)N2CCC(NC(=O)C3CC3)CC2)c1,val,8,1,1,230748
neg,NEG-C005779,CCc1ccc(OCCS(=O)(=O)Nc2cccc(C)c2C)cc1,val,5,1,1,229774
neg,NEG-C005790,CCc1cccc(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O,val,5,1,1,185704
neg,NEG-C005795,CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc21,val,5,1,1,293339
neg,NEG-C005814,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,val,13,1,1,185407
neg,NEG-C005821,CCc1ccccc1N1CC(C(=O)Nc2n[nH]c(C)n2)CC1=O,val,8,1,1,139882
neg,NEG-C005822,CCc1ccccc1N1CC(C(=O)O)CC1=O,val,8,1,1,44090
neg,NEG-C005823,CCc1ccccc1NC(=NS(=O)(=O)c1ccccc1)C(F)(F)F,val,8,1,1,123106
neg,NEG-C005831,CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC(C(C)(C)C)C2,val,7,1,1,396144
neg,NEG-C005832,CCc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1,val,5,1,1,330830
neg,NEG-C005840,CCc1cccnc1CNS(=O)(=O)c1cc(C(=O)O)cc(C)c1C,val,8,1,1,180366
neg,NEG-C005855,CCc1nc(-c2cc(S(=O)(=O)Nc3ccc(F)cc3F)c(C)s2)cs1,val,6,1,1,120354
neg,NEG-C005859,CCc1nc(-c2ccccc2NC(=O)C2CCCC2)n[nH]1,val,7,1,1,143205
neg,NEG-C005862,CCc1nc(-n2cccc2)sc1C(=O)O,val,5,1,1,449
neg,NEG-C005867,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,val,1,1,1,404436
neg,NEG-C005874,CCc1nc(N)n(CC(=O)NCc2ccc(F)cc2F)c(=O)c1C,val,8,1,1,133860
neg,NEG-C005877,CCc1nc(N2CC3CN(c4ncc(F)cn4)CC3C2)[nH]c(=O)c1F,val,6,1,1,133932
neg,NEG-C005888,CCc1nc2ccccc2c(C(=O)Nc2c(C)cccc2C)c1C,val,5,1,1,312934
neg,NEG-C005890,CCc1nc2ccccc2n1CC(=O)N1CCCCC1c1ncc[nH]1,val,8,1,1,262729
neg,NEG-C005892,CCc1nc2sc(C(=O)Nc3ccc(F)cc3)c(N)c2cc1C,val,3,1,1,164239
neg,NEG-C005902,CCc1ncnc(N2CCCN(S(=O)(=O)C3CC3)CC2)c1F,val,5,1,1,76593
neg,NEG-C005911,CCc1nn(C)c2n[nH]c(NC(=O)C3CCc4cccc(O)c43)c12,val,8,1,1,177126
neg,NEG-C005920,CCc1nn(C)cc1NC(=O)Nc1ccc2c(c1)OC(C)(C)O2,val,8,1,1,143577
neg,NEG-C005921,CCc1nn(C)cc1NS(=O)(=O)c1c(C)cnn1C,val,8,1,1,18089
neg,NEG-C005930,CCc1nnc(-c2ccc(=O)n(CC(=O)NCc3ccc(F)c(Cl)c3)c2)o1,val,7,1,1,202999
neg,NEG-C005937,CCc1nnc(NC(=O)CCCOc2ccc(Cl)cc2C)s1,val,8,1,1,98330
neg,NEG-C005939,CCc1nnc(NC(=O)COc2ccc(C)cc2-n2nc3ccccc3n2)s1,val,5,1,1,247563
neg,NEG-C005940,CCc1nnc(NC(=O)CSc2nc(SC)ns2)s1,val,5,1,1,440273
neg,NEG-C005941,CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2-c2ccccc2)s1,val,8,1,1,333515
neg,NEG-C005951,CCc1nnc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cn12,val,6,1,1,59068
neg,NEG-C005966,CCc1nocc1CN(C)C(=O)c1ccc2[nH]c(=O)n(C)c2c1,val,5,1,1,135656
neg,NEG-C005967,CCc1nocc1CN(C)C(=O)c1ccc2c(C)cc(=O)[nH]c2c1,val,5,1,1,213551
neg,NEG-C005968,CCc1nsc(N2CCN(C(=O)Nc3cn(C)nc3CC)CC2)n1,val,5,1,1,113119
neg,NEG-C005978,CCc1onc(C)c1NS(=O)(=O)c1ccc(OCC(=O)O)c(Cl)c1,val,5,1,1,63031
neg,NEG-C005979,CCc1oncc1C(=O)O,val,5,1,1,557612
neg,NEG-C005983,CCc1sc(C(=O)O)cc1Br,val,5,1,1,501393
neg,NEG-C005990,CCn1c(=O)[nH]c2cc(C(=O)Nc3cnn(Cc4cccnc4)c3)ccc2c1=O,val,8,1,1,278573
neg,NEG-C005993,CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21,val,5,1,1,362667
neg,NEG-C005996,CCn1c(=O)c2ccccc2n(CC(=O)NC(C)c2cc(F)ccc2OC)c1=O,val,5,1,1,312742
neg,NEG-C005997,CCn1c(=O)n(CC(=O)Nc2cnc(CC3CC3)nc2)c2ccccc21,val,8,1,1,257127
neg,NEG-C006006,CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1,val,5,1,1,310789
neg,NEG-C006010,CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O,val,8,1,1,304786
neg,NEG-C006016,CCn1c(SC(C)C(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1,val,3,1,1,386038
neg,NEG-C006024,CCn1c(SCC(=O)Nc2nnc(SCc3cccc(C)c3)s2)nnc1-c1ccc(N)cc1,val,8,1,1,336848
neg,NEG-C006028,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O,val,5,1,1,469637
neg,NEG-C006031,CCn1c2ccccc2n2c(SCc3nc4ccccc4[nH]3)nnc12,val,8,1,1,205166
neg,NEG-C006046,CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21,val,5,1,1,224004
neg,NEG-C006057,CCn1cc(Cl)cc1C(=O)N[C@@H](C(=O)O)C(C)C,val,5,1,1,30067
neg,NEG-C006059,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1,val,8,1,1,518771
neg,NEG-C006061,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,val,8,1,1,528557
neg,NEG-C006065,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,val,5,1,1,506281
neg,NEG-C006072,CCn1cccc1-c1noc(CNC(=O)c2ccc(CN3CCCCC3)cc2)n1,val,3,1,1,342360
neg,NEG-C006080,CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21,val,8,1,1,55365
neg,NEG-C006086,CCn1cnnc1C1CCN(C(=O)Cc2c[nH]c3ccc(OC)cc23)CC1,val,5,1,1,295370
neg,NEG-C006091,CCn1nc(C(=O)O)ccc1=O,val,4,1,1,433869
neg,NEG-C006100,CCn1nc(C)c(S(=O)(=O)Nc2cnc(N(C)C)nc2)c1C,val,5,1,1,51773
neg,NEG-C006111,CCn1nc(C2CC2)cc1Nc1nc(C(=O)NC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,val,5,1,1,386506
neg,NEG-C006114,CCn1nc(C2CC2)cc1Nc1nc(C(=O)O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,val,5,1,1,376917
neg,NEG-C006115,CCn1nc2c(c1C(=O)NCc1nnc3ccc(C)cn13)C[C@H](C)O[C@@H]2C,val,5,1,1,265999
neg,NEG-C006128,CCn1ncc2ccc(NC(=O)N3CCCC3C3CCOCC3)cc21,val,5,1,1,268913
neg,NEG-C006144,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,val,5,1,1,513018
neg,NEG-C006149,CCn1nnnc1-c1cccc(NC(=O)N2CCC(C3CC3)C2)c1,val,8,1,1,188899
neg,NEG-C006151,CCn1nnnc1NCc1cc(Cl)ccc1OCc1ccccc1,val,4,1,1,170362
neg,NEG-C006156,CN(C(=O)C1CC2(CCC2)C1)C1CCCN(C(=O)Cc2ccn[nH]2)CC1,val,5,1,1,301035
neg,NEG-C006163,CN(C(=O)N1CCCC(C(=O)O)C1)C1CCOCC1,val,5,1,1,52808
neg,NEG-C006164,CN(C(=O)OC(C)(C)C)C(CC(C)(C)F)C(=O)O,val,8,1,1,506429
neg,NEG-C006171,CN(C(=O)c1ccc(NC(=O)c2ccncc2)cc1)c1ccccc1,val,7,1,1,276682
neg,NEG-C006177,CN(C(=O)c1n[nH]c2ccccc12)C1CN(c2cc3c(nn2)CCC3)C1,val,5,1,1,254397
neg,NEG-C006178,CN(C(=O)c1n[nH]nc1-c1ccnn1C)C1CC(C)(C)C1,val,8,1,1,76072
neg,NEG-C006180,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,val,5,1,1,451248
neg,NEG-C006186,CN(C)C(=O)C1CCCN1C(=O)c1cccc2[nH]c(=O)[nH]c12,val,4,1,1,100534
neg,NEG-C006187,CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,val,8,1,1,385591
neg,NEG-C006193,CN(C)C(=O)Cc1ccc(Nc2ncnc3c2oc2ccccc23)cc1,val,2,1,1,278156
neg,NEG-C006208,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)Nc1ccccc1)C2,val,8,1,1,217188
neg,NEG-C006210,CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nc2n1C1CCCC1,val,8,1,1,408732
neg,NEG-C006232,CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1,val,5,1,1,414868
neg,NEG-C006240,CN(C)CCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,val,4,1,1,137111
neg,NEG-C006243,CN(C)CCCn1cnc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc21,val,4,1,1,339933
neg,NEG-C006248,CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-],val,4,1,1,411183
neg,NEG-C006273,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1,val,5,1,1,535843
neg,NEG-C006279,CN(C)S(=O)(=O)c1ccccc1C(=O)O,val,8,1,1,440736
neg,NEG-C006292,CN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC(=O)C2CC(n3ccnc3)C2)ncn1,val,5,1,1,270743
neg,NEG-C006302,CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,val,5,1,1,357048
neg,NEG-C006321,CN(C)c1nc(N2CCOCC2)ncc1NS(=O)(=O)c1cccc(C(F)(F)F)c1,val,6,1,1,179065
neg,NEG-C006326,CN(C)c1ncc(NS(=O)(=O)c2ccc3c(c2)CCO3)cn1,val,5,1,1,67305
neg,NEG-C006329,CN(C)c1ncn(-c2cccc(NC(=O)N3CCC(C4CCOCC4)C3)c2)n1,val,5,1,1,299570
neg,NEG-C006331,CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1C(=O)O,val,5,1,1,84135
neg,NEG-C006341,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1CC1c1cnn(C)c1,val,8,1,1,193383
neg,NEG-C006342,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)Cc1ccccc1F,val,8,1,1,182638
neg,NEG-C006345,CN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1,val,8,1,1,318445
neg,NEG-C006358,CN(CC(=O)O)S(=O)(=O)c1cccnc1,val,8,1,1,435157
neg,NEG-C006374,CN(CCC(=O)O)C(=O)c1cc(O)ccc1Cl,val,5,1,1,447872
neg,NEG-C006378,CN(CCC(=O)O)S(=O)(=O)c1ccc(Cl)cc1F,val,8,1,1,1119
neg,NEG-C006382,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1,val,16,1,1,530393
neg,NEG-C006383,CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1,val,11,1,1,415176
neg,NEG-C006397,CN(CCn1cccn1)C(C(=O)O)c1ccccc1,val,5,1,1,68650
neg,NEG-C006409,CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C(=O)O)cc1,val,5,1,1,87810
neg,NEG-C006411,CN(Cc1cccc(O)c1)C(=O)C1CC1c1ccccc1OC(F)(F)F,val,8,1,1,245402
neg,NEG-C006412,CN(Cc1cccc(O)c1)C(=O)C1CCc2cnn(C)c2C1,val,5,1,1,182907
neg,NEG-C006415,CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(C(C)(C)C)c(Br)c1,val,4,1,1,288636
neg,NEG-C006416,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,val,5,1,1,479154
neg,NEG-C006429,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O,val,4,1,1,467959
neg,NEG-C006431,CN(Cc1nc(=O)c2ccccc2[nH]1)C(=O)c1cnccn1,val,5,1,1,86178
neg,NEG-C006438,CN(c1cc(C(=O)O)ccn1)C1CCCC1,val,3,1,1,29139
neg,NEG-C006453,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,val,4,1,1,515654
neg,NEG-C006457,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,val,13,1,1,33126
neg,NEG-C006460,CN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3cccs3)cc21,val,5,1,1,217666
neg,NEG-C006461,CN1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S,val,5,1,1,40619
neg,NEG-C006478,CN1C(=O)CCC(N2Cc3ccc(O)cc3C2=O)C1=O,val,5,1,1,61712
neg,NEG-C006479,CN1C(=O)CCC1CC(=O)O,val,4,1,1,431449
neg,NEG-C006483,CN1C(=O)CCc2cc(NC(=O)NCC(O)c3ccccc3)ccc21,val,5,1,1,256268
neg,NEG-C006487,CN1C(=O)CCc2cc(NS(=O)(=O)c3cc(F)cc(F)c3)ccc21,val,8,1,1,120373
neg,NEG-C006499,CN1C(=O)N(CC(=O)O)C(=O)C12CCCCC2,val,8,1,1,17446
neg,NEG-C006506,CN1C(=O)NC2(CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)C1=O,val,8,1,1,174565
neg,NEG-C006517,CN1C(=O)c2cccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C1=O,val,5,1,1,277613
neg,NEG-C006518,CN1C(=O)c2cccc3c(S(=O)(=O)N(C)c4ccccc4C(=O)O)ccc1c23,val,8,1,1,275594
neg,NEG-C006525,CN1C(=O)c2ccccc2NC1c1ccc([N+](=O)[O-])cc1,val,8,1,1,86070
neg,NEG-C006529,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,val,13,1,1,506762
neg,NEG-C006532,CN1C2CCCC1CC(NC(=O)c1n[nH]c3ccccc13)C2,val,5,1,1,187591
neg,NEG-C006535,CN1CC(C(=O)O)c2ccccc2C1=O,val,4,1,1,11990
neg,NEG-C006539,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,val,5,1,1,550142
neg,NEG-C006548,CN1CCC(N2CCC(NC(=O)c3ccc(C(N)=O)s3)CC2)C1=O,val,1,1,1,149497
neg,NEG-C006557,CN1CCCC1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,val,5,1,1,253490
neg,NEG-C006558,CN1CCCC1c1cc(C(=O)NCCc2ccc(Cl)cc2)n[nH]1,val,8,1,1,182174
neg,NEG-C006562,CN1CCCc2ccc(S(=O)(=O)NC(=O)C3(C)COC3)cc21,val,8,1,1,106003
neg,NEG-C006578,CN1CCN(Cc2ccc(NC(=O)c3[nH]ncc3Nc3ncnc4[nH]ccc34)cc2)CC1,val,5,1,1,340258
neg,NEG-C006580,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,val,8,1,1,511676
neg,NEG-C006588,CN1CCN(c2ccc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)nn2)CC1,val,4,1,1,350660
neg,NEG-C006599,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(S(N)(=O)=O)cc6)[nH]c5c4)[nH]c3c2)CC1,val,4,1,1,376907
neg,NEG-C006611,CN1CCOc2ccc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)cc2C1=O,val,8,1,1,308236
neg,NEG-C006640,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,val,8,1,1,453644
neg,NEG-C006642,CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O,val,16,1,1,319374
neg,NEG-C006645,CN=C(N)NCCC[C@H](N)C(=O)O,val,8,1,1,432064
neg,NEG-C006648,CN=C(NC)NCCC[C@H](N)C(=O)O,val,5,1,1,436576
neg,NEG-C006651,CN=C1SC(CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C,val,8,1,1,63313
neg,NEG-C006653,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,val,8,1,1,506398
neg,NEG-C006654,CN=S1(=O)CCC2(CC1)CN(C(=O)c1nc[nH]c1C(C)(C)C)CCO2,val,8,1,1,197279
neg,NEG-C006664,CNC(=O)C1CCCC1NC(=O)c1ccc2[nH]ccc2n1,val,8,1,1,100017
neg,NEG-C006666,CNC(=O)C1CCCCN1C(=O)c1ccc(-n2cnnc2)cc1,val,5,1,1,139890
neg,NEG-C006688,CNC(=O)CNc1cnc2ccc(-c3ccc(OC)c(OC)c3)cc2n1,val,8,1,1,254154
neg,NEG-C006690,CNC(=O)CS(=O)(=O)C1CCN(C(=O)CC2CCCC2)CC1,val,16,1,1,114788
neg,NEG-C006697,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,val,8,1,1,461766
neg,NEG-C006713,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2,val,8,1,1,539064
neg,NEG-C006716,CNC(=O)NC1(C(=O)O)CCCC1,val,5,1,1,436086
neg,NEG-C006722,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,val,5,1,1,488876
neg,NEG-C006730,CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)NC1CCC(F)(F)C1)C2,val,5,1,1,112076
neg,NEG-C006733,CNC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCN(C(=O)OC)C2,val,11,1,1,364776
neg,NEG-C006739,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1,val,8,1,1,515802
neg,NEG-C006751,CNC(=O)c1cc2cc(NC(=O)C3CCN(C4CC4)CC3)ccc2[nH]1,val,6,1,1,264978
neg,NEG-C006768,CNC(=O)c1cccc(NC(=O)C2(N3CCOCC3)CCC2)c1,val,8,1,1,190035
neg,NEG-C006781,CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2OC)CCC[C@H](N2CCN(CCO)CC2)C3)ncc1Cl,val,5,1,1,406638
neg,NEG-C006789,CNC(=O)c1nc(C(=O)NCCc2ccc(Cl)cc2)cs1,val,4,1,1,453802
neg,NEG-C006793,CNC(C(=O)O)c1ccc(C(F)(F)F)cc1,val,5,1,1,98
neg,NEG-C006794,CNC1(CNC(=O)Nc2cccc(NC(=O)OC)c2)CCC1,val,5,1,1,111080
neg,NEG-C006813,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1,val,10,1,1,515066
neg,NEG-C006816,CNS(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1,val,5,1,1,443501
neg,NEG-C006817,CNS(=O)(=O)N1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1,val,8,1,1,74225
neg,NEG-C006818,CNS(=O)(=O)N1CCN(C(=O)Cn2ncn(C)c2=O)CC1,val,8,1,1,5904
neg,NEG-C006840,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1,val,7,1,1,453341
neg,NEG-C006848,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1,val,5,1,1,512930
neg,NEG-C006850,CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1,val,5,1,1,317127
neg,NEG-C006854,CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1,val,4,1,1,358610
neg,NEG-C006855,CNc1ncnc2c1cnn2-c1cccc(Br)c1,val,8,1,1,21451
neg,NEG-C006886,COC(=O)C(C)NC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1,val,5,1,1,324400
neg,NEG-C006888,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,val,5,1,1,488827
neg,NEG-C006895,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)cc1,val,5,1,1,235042
neg,NEG-C006904,COC(=O)C(CO)C(O)CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O,val,5,1,1,272961
neg,NEG-C006905,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,val,5,1,1,365175
neg,NEG-C006911,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1c(C)cc(C)cc1C,val,5,1,1,337602
neg,NEG-C006913,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1OC,val,5,1,1,282624
neg,NEG-C006918,COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,val,5,1,1,370191
neg,NEG-C006921,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1,val,5,1,1,545883
neg,NEG-C006926,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,val,5,1,1,483459
neg,NEG-C006932,COC(=O)C(O)(CC(=O)O)CC(=O)O,val,5,1,1,431244
neg,NEG-C006939,COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1cc(O)c(O)c(CC=C(C)C)c1,val,8,1,1,406399
neg,NEG-C006940,COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1ccc(O)c(O)c1CC=C(C)C,val,5,1,1,406409
neg,NEG-C006945,COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C,val,5,1,1,388958
neg,NEG-C006955,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1,val,13,1,1,392739
neg,NEG-C006958,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl,val,4,1,1,527137
neg,NEG-C006961,COC(=O)C1=C(C)Nc2[nH]c(SC)nc(=O)c2C1c1ccc(F)cc1,val,5,1,1,164201
neg,NEG-C006965,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1,val,5,1,1,127574
neg,NEG-C006970,COC(=O)C1=CC(O)C(O)C(OC(C)C(=O)O)C1,val,5,1,1,17763
neg,NEG-C006972,COC(=O)C1=CN(Cc2cc(F)cc(F)c2)S(=O)(=O)N=C1C,val,8,1,1,37969
neg,NEG-C006979,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1,val,5,1,1,555845
neg,NEG-C006995,COC(=O)C1C(c2ccc(O)cc2)C(C(=O)O)C1c1ccc(O)cc1,val,8,1,1,247819
neg,NEG-C006996,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,val,15,1,2,517194
neg,NEG-C007000,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Cc1c[nH]c2ccccc12,val,8,1,1,332634
neg,NEG-C007007,COC(=O)CC(O)(CC(=O)O)C(=O)OC,val,5,1,1,501618
neg,NEG-C007008,COC(=O)CC(O)CC(O)/C=C/c1c(C)ccc2c1C(O)CC(C)C2,val,5,1,1,484868
neg,NEG-C007012,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,val,5,1,1,232671
neg,NEG-C007016,COC(=O)CCCNC(=O)c1ccnc(OC2CCOCC2)c1,val,5,1,1,148716
neg,NEG-C007020,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,val,5,1,1,235024
neg,NEG-C007031,COC(=O)C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\COC(=O)/C=C/c1ccc(O)c(OC)c1,val,5,1,1,394834
neg,NEG-C007035,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)O)c2C)-n2c(C)nnc21,val,5,1,1,276227
neg,NEG-C007036,COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1,val,5,1,1,269869
neg,NEG-C007058,COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C,val,5,1,1,32532
neg,NEG-C007062,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N,val,13,1,1,477962
neg,NEG-C007063,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N,val,5,1,1,243592
neg,NEG-C007080,COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)[C@H]1c2c(/C=C/C(=O)O[C@H](Cc3ccc(O)c(O)c3)C(=O)O)ccc(O)c2O[C@@H]1c1ccc(O)c(O)c1,val,8,1,1,417108
neg,NEG-C007081,COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1,val,5,1,1,398235
neg,NEG-C007083,COC(=O)[C@@H](NS(=O)(=O)c1cnc(-c2ccccc2)o1)C(C)C,val,5,1,1,99746
neg,NEG-C007105,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(-n2cnnn2)c1,val,5,1,1,278627
neg,NEG-C007108,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1,val,5,1,1,552875
neg,NEG-C007111,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C,val,16,1,1,300966
neg,NEG-C007122,COC(=O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1,val,13,1,2,181937
neg,NEG-C007128,COC(=O)c1[nH]ncc1NC(=O)[C@H](C)c1ccccc1,val,2,1,1,454133
neg,NEG-C007137,COC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc2c1CCC2,val,5,1,1,42412
neg,NEG-C007141,COC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2,val,5,1,1,163021
neg,NEG-C007157,COC(=O)c1c[nH]c2ccc(O)cc12,val,4,1,1,9857
neg,NEG-C007158,COC(=O)c1c[nH]c2ccccc12,val,7,1,1,9668
neg,NEG-C007161,COC(=O)c1cc(Br)c2cn[nH]c2c1,val,4,1,1,444429
neg,NEG-C007163,COC(=O)c1cc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)ccc1OC,val,5,1,1,315712
neg,NEG-C007169,COC(=O)c1cc(O)c(O)c(OC)c1,val,5,1,1,439861
neg,NEG-C007172,COC(=O)c1cc(O)cc(O)c1C(=O)c1c(O)cc(C)cc1O,val,5,1,1,122264
neg,NEG-C007173,COC(=O)c1cc(O)cc(O)c1Oc1c(Cl)c(C)c(Cl)c(OC)c1C(=O)O,val,5,1,1,158601
neg,NEG-C007179,COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c12,val,5,1,1,461043
neg,NEG-C007184,COC(=O)c1cc(OS(=O)(=O)O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC,val,8,1,1,212096
neg,NEG-C007190,COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccnc(N)n2)n1,val,10,1,2,158155
neg,NEG-C007198,COC(=O)c1ccc(C(=O)NCC2(O)CCOc3ccccc32)cc1,val,8,1,1,251023
neg,NEG-C007211,COC(=O)c1ccc(CSc2n[nH]c(=O)c3cc(-c4ccco4)nn23)o1,val,8,1,1,117668
neg,NEG-C007218,COC(=O)c1ccc(NC(=O)C2CC(=O)OC2c2ccccc2)cc1,val,8,1,1,244500
neg,NEG-C007224,COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1,val,16,1,2,231200
neg,NEG-C007226,COC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCCC4)ncc3c2=O)cc1,val,8,1,1,283662
neg,NEG-C007230,COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1,val,5,1,1,527501
neg,NEG-C007231,COC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)cc2)cc1,val,5,1,1,275237
neg,NEG-C007248,COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1,val,11,1,1,408903
neg,NEG-C007251,COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1,val,6,1,1,408937
neg,NEG-C007255,COC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1,val,4,1,1,198439
neg,NEG-C007258,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,val,5,1,1,516407
neg,NEG-C007261,COC(=O)c1cccc(NC(=O)CCCOc2ccc(C)cc2C)c1,val,8,1,1,291332
neg,NEG-C007272,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N,val,8,1,1,466213
neg,NEG-C007274,COC(=O)c1ccccc1NC(=O)c1c[nH]c2ccccc12,val,8,1,1,159623
neg,NEG-C007276,COC(=O)c1ccccc1S(=O)(=O)NNc1ccc(Cl)nn1,val,10,1,2,22375
neg,NEG-C007278,COC(=O)c1cn(CC(=O)NC2CCCCCC2)c2ccccc12,val,5,1,1,264135
neg,NEG-C007282,COC(=O)c1cnc(NCCCNC(C)=O)c2ccsc12,val,8,1,1,69022
neg,NEG-C007285,COC(=O)c1cnn(-c2cc(Nc3c(F)cccc3F)ncn2)c1C,val,5,1,1,118884
neg,NEG-C007287,COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1,val,5,1,1,55625
neg,NEG-C007289,COC(=O)c1csc(S(=O)(=O)N2CCN(C(C)C(=O)NC(N)=O)CC2)c1,val,8,1,1,76003
neg,NEG-C007301,COC(=O)c1sc(NC(=O)c2cccnc2)c(C#N)c1C,val,15,1,2,56699
neg,NEG-C007315,COC(C(=O)O)c1cc(F)cc(F)c1,val,4,1,1,502627
neg,NEG-C007331,COC(C)c1ncc(C(=O)O)s1,val,5,1,1,434637
neg,NEG-C007336,COC(CCSC)CNC(=O)c1cncc(Br)c1,val,13,1,2,29982
neg,NEG-C007341,COC(CNC(=O)Nc1c(F)cccc1F)c1cccc(F)c1,val,8,1,1,123069
neg,NEG-C007347,COC(CNC(=O)Nc1cccs1)c1ccccc1Cl,val,8,1,1,62965
neg,NEG-C007349,COC(CNS(=O)(=O)CCC(F)(F)F)c1cc2ccccc2o1,val,8,1,1,65921
neg,NEG-C007353,COC(CNc1ncnc2ncccc12)c1ccccc1Cl,val,8,1,1,122669
neg,NEG-C007358,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,val,11,1,1,334150
neg,NEG-C007360,COC1(C(=O)NC2CCN(C(=O)c3cn[nH]n3)C(C)C2)CCCOC1,val,4,1,1,153851
neg,NEG-C007363,COC1(C(=O)O)CCN(C(=O)N(C)CC(F)(F)F)CC1,val,8,1,1,17850
neg,NEG-C007372,COC1(C)CCN(C(=O)c2cccc(Nc3cnccn3)c2)CC1,val,5,1,1,225131
neg,NEG-C007376,COC1(CNC(=O)C2c3ccccc3Oc3ccccc32)CCN(S(C)(=O)=O)CC1,val,5,1,1,340979
neg,NEG-C007381,COC1(CNC(=O)Nc2cccs2)Cc2ccccc2C1,val,8,1,1,134591
neg,NEG-C007383,COC1(CNC(=O)c2ccc(Br)o2)CCN(S(C)(=O)=O)CC1,val,5,1,1,49774
neg,NEG-C007397,COC1CC(N(C)S(=O)(=O)c2ccc(OCC(=O)O)c(Cl)c2)C1,val,8,1,1,71001
neg,NEG-C007404,COC1CCCC(NC(=O)CCn2cc[nH]c(=O)c2=O)C1,val,5,1,1,77041
neg,NEG-C007410,COC1CCN(c2nnc(-c3cc(-c4ccccc4)n[nH]3)n2C)CC1,val,5,1,1,226124
neg,NEG-C007418,COCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O,val,4,1,1,52099
neg,NEG-C007422,COCC(=O)Nc1ccccc1NC(=O)c1ccccc1,val,5,1,1,127097
neg,NEG-C007425,COCC(C)(CC(=O)O)NC(=O)c1cc(C)on1,val,5,1,1,17516
neg,NEG-C007427,COCC(C)(CC(=O)O)NC(=O)c1cccc(C)n1,val,5,1,1,48940
neg,NEG-C007433,COCC(C)S(=O)(=O)NC1CCC(C(=O)O)CC1,val,8,1,1,19303
neg,NEG-C007445,COCC1(C)CCN(C(=O)Nc2ccc(-n3cccn3)nc2)CC1,val,5,1,1,191118
neg,NEG-C007448,COCC1(O)CCN(C(=O)Nc2ccc(Cl)cc2C)CC1,val,5,1,1,107696
neg,NEG-C007451,COCC1CCN(S(=O)(=O)c2c(O)cccc2OC(F)(F)F)C1,val,5,1,1,45246
neg,NEG-C007460,COCCC(C)(O)CNC(=O)Cn1c(=O)oc2ccccc21,val,8,1,1,106152
neg,NEG-C007467,COCCCNC(=O)C(C)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12,val,5,1,1,379734
neg,NEG-C007473,COCCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2n[nH]c(-c3ccc(OC)cc3)c12,val,8,1,1,386367
neg,NEG-C007478,COCCCn1c(C(=O)NCCCn2ccnc2)cc2c(=O)n(C)c(=O)n(C)c21,val,8,1,1,269601
neg,NEG-C007479,COCCCn1c(C(=O)Nc2ccc(C)c(F)c2)cc2c(=O)n(C)c(=O)n(C)c21,val,8,1,1,289156
neg,NEG-C007481,COCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21,val,5,1,1,279256
neg,NEG-C007482,COCCN(C)S(=O)(=O)c1ccc(C(=O)O)cc1OC,val,8,1,1,31086
neg,NEG-C007498,COCCN1CN(S(=O)(=O)c2cc(C(=O)O)cc3c2CCCC3)CC1=O,val,8,1,1,187318
neg,NEG-C007503,COCCNC(=O)Cc1c(C)n(Cc2ccccc2)c2nc(-c3ccccc3)nn2c1=O,val,8,1,1,366673
neg,NEG-C007506,COCCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O,val,5,1,1,64372
neg,NEG-C007528,COCCOCCc1c(C)c2cc(OC)c(O)cc2oc1=O,val,4,1,1,144570
neg,NEG-C007533,COCCOc1cc(CNC(=O)C2CCc3nc[nH]c3C2)ccn1,val,8,1,1,188608
neg,NEG-C007535,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,val,5,1,1,488614
neg,NEG-C007540,COCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1C,val,6,1,1,152209
neg,NEG-C007552,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,val,5,1,1,549309
neg,NEG-C007564,COCCn1cc(NS(=O)(=O)c2cnc3c(c2)c(C)nn3C)cn1,val,8,1,1,72689
neg,NEG-C007579,COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1,val,4,1,1,365228
neg,NEG-C007587,COCc1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O,val,5,1,1,118123
neg,NEG-C007590,COCc1cc(=O)n2[nH]c(N3CCNCC3)nc2n1,val,12,1,1,17703
neg,NEG-C007591,COCc1cc(=O)nc(N2CCN(c3ccccn3)CC2)[nH]1,val,5,1,1,103845
neg,NEG-C007596,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1,val,5,1,1,533402
neg,NEG-C007597,COCc1cccc(NC(=O)N2CCCCC2c2ccn[nH]2)c1,val,5,1,1,187638
neg,NEG-C007600,COCc1ccccc1S(=O)(=O)NCc1cccc(C(F)(F)F)n1,val,8,1,1,89777
neg,NEG-C007601,COCc1ccsc1C(=O)N1CCCC(C(=O)O)C1,val,8,1,1,47992
neg,NEG-C007614,COCc1ncc(C(=O)O)s1,val,3,1,1,430254
neg,NEG-C007621,CON(C)Cc1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,val,5,1,1,494183
neg,NEG-C007622,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,val,5,1,1,462285
neg,NEG-C007627,CO[C@@H]([C@@H]1OC(C(=O)O)=C[C@H](N=C(N)N)[C@H]1NC(C)=O)[C@H](O)CO,val,8,1,1,452851
neg,NEG-C007640,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,val,10,1,1,520308
neg,NEG-C007656,CO[C@H]1C[C@@H](CNC(=O)c2cnc3cnccc3c2)N(c2cc(C)ncn2)C1,val,8,1,1,288075
neg,NEG-C007657,CO[C@H]1C[C@H](C(=O)O)N(C(C)=O)C1,val,5,1,1,436011
neg,NEG-C007665,COc1c(-c2ccc(O)cc2)cc(OC)c2c1oc1cc(O)c(OC3OC(CO)C(O)C3O)cc12,val,5,1,1,376141
neg,NEG-C007666,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,val,5,1,1,461038
neg,NEG-C007673,COc1c(Br)cc(C(=O)O)cc1Br,val,5,1,1,558707
neg,NEG-C007674,COc1c(C(=O)O)[nH]c2ccccc12,val,6,1,1,9806
neg,NEG-C007678,COc1c(C(C)C)c(O)c(O)c2c1C(OC)[C@H]1OC(=O)[C@@]23CCCC(C)(C)[C@H]13,val,5,1,1,491195
neg,NEG-C007686,COc1c(C)c(O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(OC)c1C,val,5,1,1,341707
neg,NEG-C007689,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1COC2=O,val,5,1,1,107600
neg,NEG-C007697,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2,val,5,1,1,466741
neg,NEG-C007709,COc1c(Cl)c(C)c(Cl)c(O)c1C(=O)c1c(O)cc(O)cc1C(=O)O,val,5,1,1,116881
neg,NEG-C007713,COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C,val,8,1,1,239942
neg,NEG-C007721,COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1O,val,5,1,1,335036
neg,NEG-C007722,COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](O)[C@H]2O)cc1O,val,8,1,1,365981
neg,NEG-C007732,COc1c(O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O,val,5,1,1,160675
neg,NEG-C007734,COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O,val,21,1,1,67772
neg,NEG-C007737,COc1c(O)cc2cc(C)oc(=O)c2c1O,val,4,1,1,11011
neg,NEG-C007740,COc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O,val,8,1,1,118159
neg,NEG-C007745,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,val,8,1,1,549469
neg,NEG-C007746,COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)CC4,val,8,1,1,367803
neg,NEG-C007758,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,val,5,1,1,332108
neg,NEG-C007762,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c2oc(=O)ccc2c1O,val,5,1,1,181847
neg,NEG-C007781,COc1c[nH]c(=O)c2ccccc12,val,5,1,1,9681
neg,NEG-C007799,COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1C1=CC(=O)OC1CC(=O)O,val,5,1,1,278915
neg,NEG-C007811,COc1cc(-c2nnc3sc(N)nn23)cc(OC)c1OC,val,8,1,1,25669
neg,NEG-C007831,COc1cc(/C(C)=C/C(C)CCCC(=O)O)oc(=O)c1C,val,5,1,1,149991
neg,NEG-C007836,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,val,8,1,1,486615
neg,NEG-C007845,COc1cc(/C=C/C(=O)O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O,val,5,1,1,324844
neg,NEG-C007850,COc1cc(/C=C/C(=O)OC2[C@H](O)CC(O)(C(=O)O)C[C@H]2O)ccc1O,val,16,1,2,181924
neg,NEG-C007863,COc1cc(/C=C/C(=O)O[C@@H]2[C@H](O)C[C@@](O)(C(=O)O)C[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc(OC)c1O,val,5,1,1,392542
neg,NEG-C007865,COc1cc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)ccc1O,val,5,1,1,486436
neg,NEG-C007868,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O,val,10,1,1,548155
neg,NEG-C007871,COc1cc(/C=C/C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1OC,val,13,1,1,409264
neg,NEG-C007872,COc1cc(/C=C/C(=O)O[C@H]2[C@H](OC(=O)/C=C/c3cc(OC)c(O)c(OC)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O,val,5,1,1,412891
neg,NEG-C007893,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(F)c(Cl)c1,val,5,1,1,198239
neg,NEG-C007894,COc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccc(Br)cc1F,val,5,1,1,198579
neg,NEG-C007897,COc1cc(=O)n2c(c1C(=O)Nc1ccc(C(C)=O)cc1)CCC2,val,8,1,1,210914
neg,NEG-C007900,COc1cc(Br)cc(CNCc2nc3ccccc3[nH]2)c1OC,val,5,1,1,169809
neg,NEG-C007913,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1,val,5,1,1,554591
neg,NEG-C007917,COc1cc(C(=O)NC(C(=O)O)C(C)C)cc(OC)c1OC,val,8,1,1,109780
neg,NEG-C007920,COc1cc(C(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC,val,8,1,1,391525
neg,NEG-C007921,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,val,6,1,1,395545
neg,NEG-C007922,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl,val,5,1,1,517109
neg,NEG-C007930,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,val,7,1,1,525607
neg,NEG-C007936,COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CC1,val,6,1,1,306655
neg,NEG-C007943,COc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CCC3)cc(OC)c1OC,val,8,1,1,355903
neg,NEG-C007947,COc1cc(C(=O)Nc2cnn(-c3ccccc3Cl)c2)on1,val,5,1,1,56315
neg,NEG-C007956,COc1cc(C(=O)O)cc(NS(=O)(=O)C2=CCCCC2)c1O,val,8,1,1,70560
neg,NEG-C007962,COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,val,5,1,1,72824
neg,NEG-C007964,COc1cc(C(=O)O)ccc1Oc1ccc(C(O)C(O)CO)cc1OC,val,5,1,1,219929
neg,NEG-C007972,COc1cc(C(=O)OC2OC(CO)C(O)C(O)C2O)cc(O)c1OC,val,5,1,1,107390
neg,NEG-C007973,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,val,5,1,1,497891
neg,NEG-C007977,COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(C(=O)O)cc4OC)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)ccc1O,val,3,1,1,394951
neg,NEG-C007985,COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O,val,13,1,1,74310
neg,NEG-C007986,COc1cc(C(C)CC(=O)O)oc(=O)c1,val,5,1,1,3048
neg,NEG-C007987,COc1cc(C(CC(C)C)NC(=O)C(O)CC(N)C(=O)O)oc(=O)c1,val,5,1,1,152678
neg,NEG-C007994,COc1cc(C(O)C(CO)Oc2ccc(CCCO[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2OC)ccc1O,val,8,1,1,389379
neg,NEG-C007995,COc1cc(C(O)C(COC(=O)/C=C/c2ccc(O)cc2)Oc2c(OC)cc(/C=C/COC(=O)/C=C/c3ccc(O)cc3)cc2OC)ccc1O,val,8,1,1,418774
neg,NEG-C008002,COc1cc(C)c(C(=O)O[C@H]2[C@@H](O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1,val,5,1,1,259458
neg,NEG-C008003,COc1cc(C)c(C(=O)O[C@H]2[C@@H](OC(C)=O)[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2CO)c(OC)c1,val,5,1,1,317371
neg,NEG-C008006,COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3OC(C)=O)c2)c(O)c1,val,8,1,1,555436
neg,NEG-C008041,COc1cc(C2Oc3cc4oc(=O)ccc4cc3OC2CO)cc(OC)c1O,val,5,1,1,278946
neg,NEG-C008056,COc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O,val,5,1,1,319108
neg,NEG-C008059,COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2COC(=O)/C=C/c2ccc(O)cc2)ccc1O,val,5,1,1,402585
neg,NEG-C008064,COc1cc(CCC(=O)NCC(c2ccc(F)cc2)c2c[nH]c3ccccc23)on1,val,8,1,1,350750
neg,NEG-C008067,COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O,val,5,1,1,484026
neg,NEG-C008069,COc1cc(CCC(O)CC(O)CCc2ccccc2)ccc1O,val,5,1,1,297271
neg,NEG-C008073,COc1cc(CCc2ccccc2)c(C(=O)O)c2c1CC(C(C)(C)O)O2,val,5,1,1,319062
neg,NEG-C008074,COc1cc(CN2CCNC(=O)C2CC(=O)O)cc(OC)c1,val,13,1,2,106116
neg,NEG-C008078,COc1cc(CNc2ncn[nH]2)cc(Cl)c1OCC(N)=O,val,7,1,1,26299
neg,NEG-C008083,COc1cc(C[C@@H](CO)[C@H](CO)Cc2ccc(O)c(OC)c2)ccc1O,val,8,1,1,297385
neg,NEG-C008096,COc1cc(Cl)cc(C(=O)NCCc2nnc(-c3ccccc3)o2)c1,val,5,1,1,203296
neg,NEG-C008099,COc1cc(Cl)ccc1C(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2,val,5,1,1,310121
neg,NEG-C008106,COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc1F,val,5,1,1,245130
neg,NEG-C008113,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1,val,3,1,1,403160
neg,NEG-C008114,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,val,5,1,1,404072
neg,NEG-C008135,COc1cc(NC(=O)CSc2cn[nH]n2)cc(OC)c1OC,val,8,1,1,46136
neg,NEG-C008137,COc1cc(NC(=O)Cc2cccs2)cc(-n2cnnn2)c1,val,8,1,1,59750
neg,NEG-C008141,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,val,8,1,1,474210
neg,NEG-C008147,COc1cc(NC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2ccccc2)cc(OC)c1,val,8,1,1,320263
neg,NEG-C008157,COc1cc(NC(=O)[C@H]2CCCC(=O)N2)ccc1OC(C)C,val,8,1,1,148549
neg,NEG-C008158,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,val,8,1,1,545068
neg,NEG-C008159,COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1,val,5,1,1,241122
neg,NEG-C008161,COc1cc(NC(=O)c2cccc3ccccc23)ccc1N1CCCCC1=O,val,4,1,1,350945
neg,NEG-C008163,COc1cc(NC(=O)c2n[nH]c3ccccc23)cc(OC)c1OC,val,8,1,1,168152
neg,NEG-C008171,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,val,8,1,1,262996
neg,NEG-C008177,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,val,22,1,2,505710
neg,NEG-C008185,COc1cc(Nc2ccc(NC(=O)CC(C)C)cc2)nc(C)n1,val,5,1,1,187888
neg,NEG-C008198,COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1,val,5,1,1,88906
neg,NEG-C008202,COc1cc(O)c(C(=O)c2ccccc2)c(O)c1,val,8,1,1,58467
neg,NEG-C008225,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1OC(C)=O,val,8,1,1,365922
neg,NEG-C008230,COc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1,val,8,1,1,84685
neg,NEG-C008236,COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1,val,8,1,1,410047
neg,NEG-C008242,COc1cc(O)c2c(c1)C(O)C(C)OC2=O,val,5,1,1,447902
neg,NEG-C008244,COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=O,val,4,1,1,513519
neg,NEG-C008245,COc1cc(O)c2c(c1)C1=C[C@H](O)[C@@H](O)C[C@]1(C)OC2=O,val,5,1,1,513529
neg,NEG-C008246,COc1cc(O)c2c(c1)CCC[C@@H](O)[C@H](O)C(=O)/C=C\C[C@H](C)OC2=O,val,5,1,1,266384
neg,NEG-C008247,COc1cc(O)c2c(c1)OC(c1ccc(OC)c(O)c1)CC2=O,val,1,1,1,467275
neg,NEG-C008251,COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O,val,5,1,1,122031
neg,NEG-C008275,COc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1,val,8,1,1,121871
neg,NEG-C008284,COc1cc(OC)c(NC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc1Cl,val,5,1,1,356614
neg,NEG-C008288,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc(=O)n(C)c1,val,8,1,1,176546
neg,NEG-C008291,COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1,val,8,1,1,160585
neg,NEG-C008306,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,val,8,1,1,482625
neg,NEG-C008309,COc1cc(OC)cc(C(=O)NCCOc2ccc(-c3cccs3)nn2)c1,val,3,1,1,249618
neg,NEG-C008314,COc1cc(OC)cc(C(=O)Nc2ccc(-c3ccc(N4CCN(C)CC4)nn3)cc2)c1,val,4,1,1,368322
neg,NEG-C008318,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,val,8,1,1,466302
neg,NEG-C008325,COc1cc(OC)cc(C(C)C(=O)c2ccc(O)cc2O)c1,val,8,1,1,173602
neg,NEG-C008331,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(C)=O)c(C)cc2c1,val,8,1,1,294283
neg,NEG-C008334,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,val,4,1,1,552379
neg,NEG-C008337,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,val,8,1,1,394879
neg,NEG-C008341,COc1cc(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,val,4,1,1,419042
neg,NEG-C008349,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,val,8,1,1,447741
neg,NEG-C008373,COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1,val,5,1,1,360310
neg,NEG-C008377,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,val,8,1,1,527630
neg,NEG-C008387,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1O,val,8,1,1,81916
neg,NEG-C008391,COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1,val,8,1,1,402680
neg,NEG-C008410,COc1cc2c(cc1NC(=O)NCc1cnn(C)n1)NC(=O)CC2,val,8,1,1,101364
neg,NEG-C008415,COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1,val,5,1,1,551646
neg,NEG-C008420,COc1cc2c(cc1OC)C(CC(=O)O)N(Cc1cn(C)nc1C)CC2,val,5,1,1,267245
neg,NEG-C008424,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)NC(C)C(=O)NCc1ccccn1)CC2,val,5,1,1,392609
neg,NEG-C008432,COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CC(C)C)C(=O)O)CC2,val,8,1,1,235034
neg,NEG-C008434,COc1cc2c(cc1OC)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)F)[nH]c1=O)C2,val,8,1,1,347771
neg,NEG-C008439,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,val,12,1,2,555616
neg,NEG-C008456,COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC,val,8,1,1,395393
neg,NEG-C008458,COc1cc2nc(NC(=O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)[nH]c2cc1OC,val,8,1,1,308324
neg,NEG-C008466,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC,val,8,1,1,548438
neg,NEG-C008468,COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCc3ccc(O)cc3)C(C)C)c(=O)c2cc1OC,val,5,1,1,380137
neg,NEG-C008469,COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCc3ccccc3)C(C)C)c(=O)c2cc1OC,val,5,1,1,380086
neg,NEG-C008471,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC,val,5,1,1,515605
neg,NEG-C008479,COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC,val,5,1,1,349927
neg,NEG-C008499,COc1cc2oc3cc(O)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C,val,5,1,1,550541
neg,NEG-C008507,COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1,val,8,1,1,164736
neg,NEG-C008520,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,val,5,1,1,351674
neg,NEG-C008530,COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1O,val,5,1,1,544878
neg,NEG-C008532,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(C)=O)[C@@H](O)[C@@H](O)[C@H]4O)c(O)c3o2)cc1,val,8,1,1,406386
neg,NEG-C008534,COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1,val,8,1,1,117897
neg,NEG-C008546,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)NCC2CCCO2)C4)cc1,val,8,1,1,340151
neg,NEG-C008561,COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cc(C)c(OC)c(C)c3C)n2)cc1,val,5,1,1,356983
neg,NEG-C008599,COc1ccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)cc1OC,val,8,1,1,264522
neg,NEG-C008602,COc1ccc(-c2nc(CCNC(=O)c3cccc(S(C)(=O)=O)c3)co2)cc1,val,3,1,1,282693
neg,NEG-C008609,COc1ccc(-c2nc3ccc(C4=NNC(=O)CC4C)cc3[nH]2)cc1,val,13,1,1,246973
neg,NEG-C008610,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,val,8,1,1,466786
neg,NEG-C008612,COc1ccc(-c2ncc(C(=O)O)s2)cc1,val,5,1,1,21342
neg,NEG-C008629,COc1ccc(-c2oc3c(CCC(C)(C)O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1,val,3,1,1,394680
neg,NEG-C008641,COc1ccc(-n2nc(C(=O)O)cc2C)cc1,val,5,1,1,24297
neg,NEG-C008642,COc1ccc(-n2nc(N3CCCC(C(=O)NCc4cccc(OC)c4)C3)ccc2=O)cc1,val,4,1,1,379000
neg,NEG-C008645,COc1ccc(-n2nnnc2-c2cn[nH]c2C(F)(F)F)cc1,val,8,1,1,35165
neg,NEG-C008651,COc1ccc(/C=C/C(=O)OCC(O)COC(=O)/C=C/c2ccc(O)cc2)cc1,val,5,1,1,489997
neg,NEG-C008653,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O[C@@H]3C=C(CO)[C@H]4[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)OC=C[C@H]43)O[C@H]2C)cc1O,val,5,1,1,409427
neg,NEG-C008654,COc1ccc(/C=C/C(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](O[C@H]3[C@@H]4C=CO[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4[C@@]4(CO)O[C@@H]34)O[C@H]2C)cc1O,val,8,1,1,555282
neg,NEG-C008655,COc1ccc(/C=C/C(=O)O[C@@H]2[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O[C@@H]4OC[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CC[C@@H]5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)[C@@H]6CC[C@@]5(C)[C@]3(CO)CC4)O[C@@H]2C)cc1,val,3,1,1,431139
neg,NEG-C008657,COc1ccc(/C=C/C(=O)O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)cc1O,val,5,1,1,380406
neg,NEG-C008670,COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1,val,8,1,1,204616
neg,NEG-C008693,COc1ccc(C(=O)N(C2CCCC2)C2(C(=O)NCc3ccccc3)CCN(C(C)=O)CC2)cc1,val,5,1,1,400075
neg,NEG-C008698,COc1ccc(C(=O)N2CCc3cc(S(=O)(=O)NC4CCCC4)ccc32)c(OC)c1,val,5,1,1,340993
neg,NEG-C008708,COc1ccc(C(=O)NC2CCC(C(=O)O)CC2)cc1-n1cnnn1,val,8,1,1,140326
neg,NEG-C008710,COc1ccc(C(=O)NCC(=O)NC(CCSC)C(=O)O)cc1,val,5,1,1,106229
neg,NEG-C008712,COc1ccc(C(=O)NCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1OC,val,8,1,1,363997
neg,NEG-C008724,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,val,7,1,1,473067
neg,NEG-C008730,COc1ccc(C(=O)NNC(=O)CSc2nnc(C3CCCCC3)n2C)cc1,val,8,1,1,267754
neg,NEG-C008737,COc1ccc(C(=O)Nc2nccnc2C(=O)NCc2ccc(Br)cc2)cc1,val,4,1,1,276032
neg,NEG-C008739,COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC,val,5,1,1,217963
neg,NEG-C008745,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1,val,8,1,1,514699
neg,NEG-C008747,COc1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(Cl)s1,val,8,1,1,21688
neg,NEG-C008774,COc1ccc(C(CNC(=O)COc2cccc(C)c2)c2c[nH]c3ccccc23)cc1,val,5,1,1,385078
neg,NEG-C008784,COc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1,val,5,1,1,331570
neg,NEG-C008831,COc1ccc(C2C(C(=O)NCc3nnnn3-c3ccccc3)CCC(=O)N2C)cc1,val,8,1,1,338520
neg,NEG-C008841,COc1ccc(C2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1,val,5,1,1,362938
neg,NEG-C008847,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,val,8,1,1,495547
neg,NEG-C008848,COc1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)C2CCCCC2)cc1,val,6,1,1,369396
neg,NEG-C008854,COc1ccc(C2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC,val,13,1,1,358097
neg,NEG-C008857,COc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)cc1,val,8,1,1,206885
neg,NEG-C008864,COc1ccc(CC(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1OC,val,5,1,1,310288
neg,NEG-C008866,COc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC,val,5,1,1,387334
neg,NEG-C008876,COc1ccc(CC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1OC,val,4,1,1,292762
neg,NEG-C008880,COc1ccc(CC(=O)Nc2cccc(C(=O)NCc3ccco3)c2)cc1,val,8,1,1,308746
neg,NEG-C008881,COc1ccc(CC(=O)Nc2cccc3ccccc23)cc1OC,val,5,1,1,280852
neg,NEG-C008917,COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1,val,2,1,1,257228
neg,NEG-C008919,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,val,5,1,1,547536
neg,NEG-C008923,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,val,2,1,1,473800
neg,NEG-C008925,COc1ccc(CCNc2ncc3c(=O)n(-c4cccc(F)c4)c(=O)[nH]c3n2)cc1OC,val,8,1,1,331283
neg,NEG-C008926,COc1ccc(CCNc2ncnc3sccc23)cc1OC,val,5,1,1,517396
neg,NEG-C008930,COc1ccc(CCS(=O)(=O)NCC2(O)CCOCC2)cc1,val,8,1,1,113362
neg,NEG-C008932,COc1ccc(CCS(=O)(=O)NCCc2ccc(-c3ccnn3C)cc2)cc1,val,8,1,1,320005
neg,NEG-C008944,COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1,val,8,1,1,243828
neg,NEG-C008945,COc1ccc(CN(c2ncns2)S(=O)(=O)c2ccc(F)c(C#N)c2)c(OC)c1,val,8,1,1,201919
neg,NEG-C008947,COc1ccc(CN2CCCC(c3nc4ccccc4[nH]3)C2)cc1,val,4,1,1,289276
neg,NEG-C008950,COc1ccc(CNC(=O)CSc2nnc(COc3ccccc3C)n2C)cc1,val,2,1,1,318502
neg,NEG-C008951,COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)cc2C)cc1,val,8,1,1,92540
neg,NEG-C008969,COc1ccc(C[C@H](N)C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c(N(C)C)ncnc43)O[C@@H]2CO)cc1,val,7,1,1,344824
neg,NEG-C008977,COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1,val,5,1,1,96738
neg,NEG-C008978,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1,val,8,1,1,494915
neg,NEG-C008979,COc1ccc(Cl)c(S(=O)(=O)NCC(C(=O)O)C(C)C)c1,val,8,1,1,48445
neg,NEG-C008980,COc1ccc(Cl)c2sc(NC(=O)c3ccnn3C)nc12,val,8,1,1,36583
neg,NEG-C008995,COc1ccc(Cl)cc1NC(=O)CC1SC(=NC(C)C)N(C(C)C)C1=O,val,2,1,1,230157
neg,NEG-C009000,COc1ccc(Cl)cc1NC(=O)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1,val,8,1,1,333309
neg,NEG-C009006,COc1ccc(Cl)cc1NS(=O)(=O)N1CCOCC1,val,5,1,1,16185
neg,NEG-C009008,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2c(C)noc2NC(C)=O)ccc1OC,val,8,1,1,281471
neg,NEG-C009015,COc1ccc(Cn2c(=O)n(C)c(=O)c3c(Nc4ccccc4)[nH]nc32)cc1,val,8,1,1,280636
neg,NEG-C009020,COc1ccc(F)c2[nH]c(C(=O)NC3CCN(C(=O)c4cc(Cl)c[nH]4)CC3)cc12,val,8,1,1,281302
neg,NEG-C009027,COc1ccc(F)cc1S(=O)(=O)NCC1(O)CCCC1,val,8,1,1,48663
neg,NEG-C009054,COc1ccc(NC(=O)C(CCSC)NC(=O)c2ccc(C)cc2)cc1,val,8,1,1,292535
neg,NEG-C009059,COc1ccc(NC(=O)C(c2ccccc2)n2cccc2)cn1,val,8,1,1,206918
neg,NEG-C009072,COc1ccc(NC(=O)CCNc2cnc3cnccn23)c(C)c1,val,8,1,1,177379
neg,NEG-C009073,COc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1-n1cnnn1,val,5,1,1,247553
neg,NEG-C009094,COc1ccc(NC(=O)N2CCCC2c2nc(-c3ccc(F)cc3F)no2)cc1F,val,8,1,1,276429
neg,NEG-C009096,COc1ccc(NC(=O)N2CCN(c3ccncc3Cl)CC2)cc1F,val,8,1,1,170107
neg,NEG-C009100,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,val,4,1,1,470339
neg,NEG-C009103,COc1ccc(NC(=O)NCC2(O)CCOCC2)c(OC)c1,val,5,1,1,110781
neg,NEG-C009105,COc1ccc(NC(=O)NCC2CCCO2)c(C)n1,val,3,1,1,50115
neg,NEG-C009109,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C,val,8,1,1,527296
neg,NEG-C009111,COc1ccc(NC(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc1,val,5,1,1,213729
neg,NEG-C009128,COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1,val,8,1,1,306369
neg,NEG-C009129,COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1,val,5,1,1,279170
neg,NEG-C009130,COc1ccc(NC(=O)c2ccc3nccn3n2)cc1Cl,val,5,1,1,56284
neg,NEG-C009132,COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCCCC1=O,val,8,1,1,279579
neg,NEG-C009134,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,val,5,1,1,537387
neg,NEG-C009137,COc1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1,val,8,1,1,221793
neg,NEG-C009152,COc1ccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)n(C)c2)c(OC)c1,val,8,1,1,341266
neg,NEG-C009161,COc1ccc(Nc2c(-c3ccccc3O)nc3cnc(Br)cn23)cc1OC,val,8,1,1,276036
neg,NEG-C009175,COc1ccc(O)c(C(=O)O)c1,val,5,1,1,438592
neg,NEG-C009186,COc1ccc(OC)c(C(=O)N2CCc3c(cccc3C(=O)O)C2)c1,val,8,1,1,251007
neg,NEG-C009188,COc1ccc(OC)c(C2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c1,val,4,1,1,394661
neg,NEG-C009189,COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1,val,4,1,1,373659
neg,NEG-C009194,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,val,5,1,1,491897
neg,NEG-C009197,COc1ccc(OC)c(NC(=O)c2ccc3c(c2)C(=O)N(c2ccc(Cl)cc2)C3=O)c1,val,4,1,1,491483
neg,NEG-C009199,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Br)s2)c1,val,5,1,1,23457
neg,NEG-C009203,COc1ccc(OC)c(Nc2nc(=O)c(C(C)(C)C)n[nH]2)c1,val,8,1,1,106658
neg,NEG-C009207,COc1ccc(OC)c(S(=O)(=O)NCC2CC(=O)N(c3ccccc3)C2)c1,val,8,1,1,259363
neg,NEG-C009214,COc1ccc(OC)c2[nH]c(SCc3csc(NC(C)=O)n3)nc12,val,8,1,1,94327
neg,NEG-C009219,COc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,val,5,1,1,282683
neg,NEG-C009226,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,val,8,1,1,544340
neg,NEG-C009227,COc1ccc(OCC(=O)Nc2nc3c(s2)CC(C)CC3)cc1,val,3,1,1,180100
neg,NEG-C009233,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F,val,8,1,1,551966
neg,NEG-C009239,COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccccc2F)c2cccs2)cc1,val,5,1,1,308401
neg,NEG-C009241,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1,val,8,1,1,482942
neg,NEG-C009249,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C,val,8,1,1,514725
neg,NEG-C009255,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O,val,8,1,1,508229
neg,NEG-C009273,COc1ccc(S(=O)(=O)NNC(=O)c2ccccc2C)cc1,val,5,1,1,93792
neg,NEG-C009278,COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1,val,5,1,1,496617
neg,NEG-C009279,COc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccc(C)cc4n3)ccc2C)cc1OC,val,8,1,1,352461
neg,NEG-C009284,COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1[N+](=O)[O-],val,8,1,1,36377
neg,NEG-C009288,COc1ccc(S(=O)(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)cc1C,val,8,1,1,174104
neg,NEG-C009292,COc1ccc(S(=O)(=O)Nc2ccccc2/C=C/c2ccncc2)cc1,val,5,1,1,277982
neg,NEG-C009295,COc1ccc(S(=O)(=O)Nc2ccncc2)c2ccccc12,val,8,1,1,121114
neg,NEG-C009296,COc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1,val,8,1,1,27809
neg,NEG-C009312,COc1ccc([C@@]2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)[C@@H]2OC)cc1,val,5,1,1,340433
neg,NEG-C009313,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,val,8,1,1,496801
neg,NEG-C009314,COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1,val,5,1,1,358981
neg,NEG-C009319,COc1ccc2[nH]c(C(=O)Nc3ccccc3Cl)cc2c1,val,5,1,1,118448
neg,NEG-C009323,COc1ccc2[nH]c(C)c(C(=O)O)c2c1,val,5,1,1,11962
neg,NEG-C009326,COc1ccc2[nH]cc(C(=O)O)c2c1,val,5,1,1,9791
neg,NEG-C009330,COc1ccc2[nH]cc(CC(=O)N3CC[C@H]4[C@@H](C3)NC(=O)N4C)c2c1,val,5,1,1,225689
neg,NEG-C009331,COc1ccc2[nH]cc(CC(=O)NC3CCN(c4nccs4)CC3)c2c1,val,5,1,1,260146
neg,NEG-C009345,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1,val,5,1,1,466726
neg,NEG-C009347,COc1ccc2[nH]cc(CCNC(=O)c3cccc(NC(=O)c4nnc(CC(C)C)s4)c3)c2c1,val,8,1,1,378392
neg,NEG-C009348,COc1ccc2[nH]cc(CCNC(=O)c3cn(CC(C)C)c(=O)c4ccccc34)c2c1,val,7,1,1,378134
neg,NEG-C009350,COc1ccc2[nH]cc(CCNC(=O)c3sc(NC(=O)CCC(=O)O)nc3C)c2c1,val,8,1,1,287950
neg,NEG-C009360,COc1ccc2c(C)c(CCC(=O)NC(C(=O)O)c3ccccc3)c(=O)oc2c1,val,8,1,1,333232
neg,NEG-C009367,COc1ccc2c(NC3CCCN(c4cc(C)nn4C)C3)ncnc2c1F,val,5,1,1,261641
neg,NEG-C009372,COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2,val,5,1,1,37164
neg,NEG-C009384,COc1ccc2c(c1)OCCN(C(=O)c1csc(NC(C)=O)n1)C2,val,8,1,1,131338
neg,NEG-C009397,COc1ccc2c(ccn2CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1,val,5,1,1,332875
neg,NEG-C009401,COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1,val,8,1,1,410163
neg,NEG-C009412,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1,val,5,1,1,541572
neg,NEG-C009422,COc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4cccs4)c3)cn2n1,val,3,1,1,198867
neg,NEG-C009429,COc1ccc2nc(NC(=O)Nc3cccc(C)c3)sc2c1,val,8,1,1,124039
neg,NEG-C009438,COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1,val,4,1,1,385612
neg,NEG-C009439,COc1ccc2ncc(Cl)c(NCC(C)(C)C(N)=O)c2c1,val,5,1,1,98233
neg,NEG-C009442,COc1ccc2nccc(C(=O)NCC3CCOCC3)c2c1,val,8,1,1,179911
neg,NEG-C009445,COc1ccc2nccc(C(=O)Nc3cccc(OC(F)F)c3)c2c1,val,8,1,1,199949
neg,NEG-C009447,COc1ccc2nnc(CNC(=O)c3ccc4ncccc4c3)n2n1,val,5,1,1,160374
neg,NEG-C009452,COc1cccc(-c2c[nH]cc2C(=O)O)c1,val,4,1,1,23130
neg,NEG-C009457,COc1cccc(-c2cc(C(=O)Nc3cnn(CC(N)=O)c3)[nH]n2)c1,val,8,1,1,128942
neg,NEG-C009460,COc1cccc(-c2cc(NC(=O)c3cccc(-n4cccn4)n3)n(C)n2)c1,val,5,1,1,278530
neg,NEG-C009468,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,val,5,1,1,541674
neg,NEG-C009471,COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)c1,val,8,1,1,350056
neg,NEG-C009476,COc1cccc(-c2noc(N3CCC[C@H]3C(=O)O)n2)c1,val,8,1,1,64223
neg,NEG-C009477,COc1cccc(-n2c(SCC(=O)O)nnc2-c2ccccn2)c1,val,5,1,1,121579
neg,NEG-C009481,COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1cccc(Cl)c1,val,4,1,1,306359
neg,NEG-C009496,COc1cccc(C(=O)NCCCNC(=O)c2ccncc2)c1,val,8,1,1,175665
neg,NEG-C009504,COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1,val,8,1,1,135285
neg,NEG-C009505,COc1cccc(C(=O)Nc2c3c(nn2-c2cc(C)cc(C)c2)CSC3)c1OC,val,2,1,1,336188
neg,NEG-C009515,COc1cccc(C(C)(C)c2oc3cc(Br)ccc3c2C(=O)O)c1,val,8,1,1,242447
neg,NEG-C009517,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1,val,8,1,1,457322
neg,NEG-C009522,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,val,5,1,1,547349
neg,NEG-C009523,COc1cccc(C)c1C(=O)O[C@@H]1C[C@H](O[C@H]2[C@H](O)C[C@H](O[C@@H]3CCC[C@H]4[C@H]3C=C[C@@H]3CCCC/C=C/[C@H]5C=C(C(=O)O)[C@@H](C)C[C@@]56OC(=O)C(=C6O)OC(=O)[C@@]34C)O[C@@H]2C)O[C@H](C)[C@H]1O,val,6,1,1,424949
neg,NEG-C009526,COc1cccc(C2(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)CC2)c1,val,8,1,1,311273
neg,NEG-C009528,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,val,8,1,1,486964
neg,NEG-C009533,COc1cccc(C=NNC(=O)c2c(C)nc3sccn23)c1,val,4,1,1,88301
neg,NEG-C009536,COc1cccc(CC(=O)NC2CCC(C(=O)O)CC2)c1,val,8,1,1,147311
neg,NEG-C009539,COc1cccc(CC(NS(=O)(=O)c2ccoc2)C(=O)O)c1,val,8,1,1,65005
neg,NEG-C009541,COc1cccc(CC2CCCN2C(=O)c2cncc(C(=O)O)c2)c1,val,8,1,1,252921
neg,NEG-C009545,COc1cccc(CCC(=O)NC2CCC(=O)NC2=O)c1,val,5,1,1,99506
neg,NEG-C009553,COc1cccc(CN(C)C(=O)c2ccc(C(=O)O)cn2)c1,val,8,1,1,127477
neg,NEG-C009555,COc1cccc(CNC(=O)C2(C)CCCN(C(=O)Nc3cc(OC)cc(OC)c3)C2)c1,val,8,1,1,371075
neg,NEG-C009559,COc1cccc(CNC(=O)CCNc2cnc3cnccn23)c1,val,5,1,1,177357
neg,NEG-C009576,COc1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1,val,9,1,1,194798
neg,NEG-C009578,COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)[nH]n4)sc3C)CC2)c1,val,4,1,1,284286
neg,NEG-C009587,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,val,8,1,1,451535
neg,NEG-C009588,COc1cccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2ccc(OC)c(OC)c2)c1,val,2,1,1,369708
neg,NEG-C009590,COc1cccc(NC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)c1OC,val,4,1,1,315275
neg,NEG-C009632,COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1,val,6,1,1,373920
neg,NEG-C009638,COc1cccc2c(Nc3ccc(S(N)(=O)=O)cc3)cc(C(=O)N3CCSCC3)nc12,val,8,1,1,314031
neg,NEG-C009646,COc1cccc2c1OCC(C(=O)O)C2,val,5,1,1,13777
neg,NEG-C009667,COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1,val,5,1,1,211644
neg,NEG-C009670,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,val,8,1,1,506816
neg,NEG-C009680,COc1ccccc1-c1nn(C)cc1C(=O)NC1CCC(C(=O)O)CC1,val,5,1,1,262400
neg,NEG-C009681,COc1ccccc1-c1noc(-c2cc(-c3ccccc3)n[nH]2)n1,val,4,1,1,200585
neg,NEG-C009690,COc1ccccc1/C=N/NC(=O)c1cccc(C(=O)N/N=C/c2ccccc2OC)n1,val,8,1,1,350250
neg,NEG-C009692,COc1ccccc1C(=O)N1CCCC2(C1)Nc1cccnc1N=C2NCc1ccccc1,val,8,1,1,385957
neg,NEG-C009704,COc1ccccc1C1(C(=O)NCCC(O)c2ccc3c(c2)OCO3)CCOCC1,val,4,1,1,357341
neg,NEG-C009710,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,val,6,1,1,548592
neg,NEG-C009712,COc1ccccc1CC(C)CC(=O)N1CCN(c2nnc(C)c(C)c2C(N)=O)CC1,val,5,1,1,359760
neg,NEG-C009720,COc1ccccc1CN(CC1CCCO1)C(=O)c1cccc2[nH]c(=O)oc12,val,7,1,1,313312
neg,NEG-C009727,COc1ccccc1CNC(=O)NC1CC(=O)N(c2cccc(F)c2)C1,val,5,1,1,251951
neg,NEG-C009732,COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,val,6,1,1,278352
neg,NEG-C009739,COc1ccccc1N1CCC(NC(=O)CN2C(=O)NC(C)(C)C2=O)CC1,val,8,1,1,269343
neg,NEG-C009749,COc1ccccc1NC(=O)N1CCC(COc2ccc3nnc(C(F)(F)F)n3n2)C1,val,4,1,1,248681
neg,NEG-C009773,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,val,28,1,1,392851
neg,NEG-C009777,COc1ccccc1Oc1ccc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)cc1,val,8,1,1,307700
neg,NEG-C009782,COc1ccccc1S(=O)(=O)N[C@H](CO)C(=O)O,val,8,1,1,4164
neg,NEG-C009783,COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2,val,4,1,1,131380
neg,NEG-C009785,COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1,val,5,1,1,399089
neg,NEG-C009791,COc1ccnc(N2CCN(C(C)C(=O)O)CC2)n1,val,5,1,1,31646
neg,NEG-C009794,COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1,val,5,1,1,303407
neg,NEG-C009811,COc1cnc(OC2CCN(c3ncnc4nc[nH]c34)CC2)nc1,val,5,1,1,97648
neg,NEG-C009813,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1,val,8,1,1,508237
neg,NEG-C009820,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1,val,8,1,1,548558
neg,NEG-C009826,COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(N2CCNCC2)n1,val,8,1,1,398150
neg,NEG-C009832,COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cc1NS(C)(=O)=O,val,5,1,1,400504
neg,NEG-C009846,COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F,val,6,1,1,342985
neg,NEG-C009859,COc1ncnc(N(C)C)c1NC(=O)NC1(C)CCOC1,val,5,1,1,52312
neg,NEG-C009863,COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1,val,4,1,1,380952
neg,NEG-C009868,CP(C)(=O)c1csc(C(=O)O)c1,val,5,1,1,434693
neg,NEG-C009869,CS(=O)(=O)C1(CNC(=O)C2CCCC(F)(F)C2)CC1,val,8,1,1,506264
neg,NEG-C009873,CS(=O)(=O)C1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1,val,8,1,1,99197
neg,NEG-C009882,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,val,26,1,1,401751
neg,NEG-C009883,CS(=O)(=O)CCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)nc1,val,8,1,1,27951
neg,NEG-C009899,CS(=O)(=O)N1CCC(C(=O)NCC(c2ccco2)c2ccco2)CC1,val,5,1,1,187302
neg,NEG-C009910,CS(=O)(=O)N1CCCC(NC(=O)c2cccc(Cl)c2)C1,val,5,1,1,46530
neg,NEG-C009923,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nc(-c3ccccc3)cs2)CC1,val,8,1,1,338242
neg,NEG-C009926,CS(=O)(=O)N1C[C@@H]2COC[C@]2(C(=O)O)C1,val,8,1,1,436070
neg,NEG-C009941,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F,val,8,1,1,454529
neg,NEG-C009942,CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1,val,16,1,1,159841
neg,NEG-C009946,CS(=O)(=O)Nc1ccc(C(=O)NCC2(O)CCC2)cc1,val,8,1,1,49012
neg,NEG-C009947,CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1,val,8,1,1,86793
neg,NEG-C009950,CS(=O)(=O)Nc1ccc(S(=O)(=O)N2CCCC2)c(F)c1,val,8,1,1,16274
neg,NEG-C009954,CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1,val,8,1,1,273645
neg,NEG-C009961,CS(=O)(=O)c1cc(C(=O)NCC(=O)N2CCCC2)cs1,val,8,1,1,29562
neg,NEG-C009974,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,val,5,1,1,510440
neg,NEG-C009975,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1,val,8,1,1,544436
neg,NEG-C009978,CS(=O)(=O)c1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1,val,8,1,1,198137
neg,NEG-C009994,CS(=O)(=O)c1ccnc(NC(=O)NCCC2CCC(F)(F)C2)c1,val,5,1,1,73056
neg,NEG-C009996,CS(=O)(=O)c1csc(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1,val,8,1,1,218010
neg,NEG-C010005,CSC1=N[S@@+]([O-])c2ccccc2N1,val,16,1,1,438407
neg,NEG-C010009,CSCC(C)C(=O)N1CCOCC1CC(=O)O,val,5,1,1,18922
neg,NEG-C010019,CSCCC(CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,val,13,1,1,72126
neg,NEG-C010031,CSCCC(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,val,5,1,1,113332
neg,NEG-C010032,CSCCC(NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O,val,5,1,1,77634
neg,NEG-C010033,CSCCC(NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)C(=O)O,val,8,1,1,26907
neg,NEG-C010040,CSCC[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1,val,5,1,1,313990
neg,NEG-C010054,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,val,8,1,1,545385
neg,NEG-C010064,CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,val,4,1,1,424464
neg,NEG-C010065,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,val,5,1,1,395637
neg,NEG-C010071,CSCC[C@H](NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1)C(=O)O,val,5,1,1,313200
neg,NEG-C010079,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1,val,5,1,1,493167
neg,NEG-C010080,CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1,val,5,1,1,338717
neg,NEG-C010085,CSc1ccc(C(O)CNc2ncnc3ccsc23)cc1,val,5,1,1,91069
neg,NEG-C010087,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,val,1,1,1,487238
neg,NEG-C010088,CSc1ccc(NC(=O)CCNc2cnc3cnccn23)cc1,val,8,1,1,132154
neg,NEG-C010089,CSc1ccc(NC(=O)N2CCC3(C2)Nc2cccnc2N=C3NC2CCCC2)cc1,val,8,1,1,358029
neg,NEG-C010098,CSc1ccccc1C(=O)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1,val,5,1,1,246746
neg,NEG-C010103,CSc1n[nH]c(NCc2cccc(C)c2)n1,val,8,1,1,448139
neg,NEG-C010113,CSc1nc(N)nc(SCC(=O)Nc2c(C)cccc2C)c1C#N,val,8,1,1,132235
neg,NEG-C010116,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,val,5,1,1,533818
neg,NEG-C010120,CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1,val,10,1,1,80494
neg,NEG-C010124,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1,val,8,1,1,516226
neg,NEG-C010136,CSc1ncccc1C(=O)NCC(C)(O)c1cccs1,val,8,1,1,66449
neg,NEG-C010141,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1,val,8,1,1,478297
neg,NEG-C010142,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,val,5,1,1,504500
neg,NEG-C010146,CSc1nnc2c(n1)OC(C1CC=C(C)CC1C)Nc1ccccc1-2,val,8,1,1,260602
neg,NEG-C010161,C[C@@H](C(=O)O)n1sc2ccccc2c1=O,val,8,1,1,9872
neg,NEG-C010162,C[C@@H](C(N)=S)[C@](O)(Cn1cncn1)c1cc(F)ccc1F,val,8,1,1,41469
neg,NEG-C010163,C[C@@H](C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21,val,7,1,1,405457
neg,NEG-C010175,C[C@@H](NC(=O)Cn1cc(C2(O)CCOCC2)nn1)c1ccccc1,val,8,1,1,188372
neg,NEG-C010190,C[C@@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO,val,8,1,1,226887
neg,NEG-C010198,C[C@@H](O)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)O,val,6,1,1,544289
neg,NEG-C010205,C[C@@H](O)c1nnc(C2CC(NC(=O)c3cc(-c4ccccc4)no3)C2)o1,val,5,1,1,211701
neg,NEG-C010209,C[C@@H](Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O,val,8,1,1,348527
neg,NEG-C010214,C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1,val,5,1,1,478593
neg,NEG-C010215,C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O,val,8,1,1,44132
neg,NEG-C010220,C[C@@H]1C(=O)O[C@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@]21O,val,4,1,1,293862
neg,NEG-C010225,C[C@@H]1C(=O)c2c(O)c3c(c(C(CC(=O)O)c4ccccc4)c2O[C@@H]1C)OC(C)(C)C=C3,val,5,1,1,377837
neg,NEG-C010230,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN([C@@H](CCC(=O)O)C(=O)O)C3=O,val,5,1,1,400634
neg,NEG-C010232,C[C@@H]1CCC2C(C)(C)[C@H](O)[C@H](O)C[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCCC(=O)O)C3=O,val,5,1,1,396227
neg,NEG-C010238,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,val,4,1,1,422683
neg,NEG-C010246,C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@]1(C)O,val,3,1,1,554023
neg,NEG-C010255,C[C@@H]1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)C[C@H](C)C1(F)F,val,5,1,1,370893
neg,NEG-C010257,C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,val,5,1,1,109091
neg,NEG-C010260,C[C@@H]1C[C@@H]2O[C@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,val,8,1,1,472318
neg,NEG-C010262,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl,val,2,1,1,393056
neg,NEG-C010263,C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)(O)O,val,16,1,1,491089
neg,NEG-C010266,C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1,val,8,1,1,943
neg,NEG-C010270,C[C@@H]1Nc2cc(C#N)ccc2NC(=O)[C@H]1NC(=O)OC(C)(C)C,val,16,1,2,143676
neg,NEG-C010281,C[C@@H]1O[C@@H](OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,412918
neg,NEG-C010282,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,301306
neg,NEG-C010284,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,8,1,1,403552
neg,NEG-C010286,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,6,1,1,403659
neg,NEG-C010290,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,554707
neg,NEG-C010298,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,6,1,1,554760
neg,NEG-C010301,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,4,1,1,418970
neg,NEG-C010303,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,3,1,1,412873
neg,NEG-C010304,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O)c3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,394847
neg,NEG-C010312,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)C(=O)[C@@H](C)O[C@H]2c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,392537
neg,NEG-C010322,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,val,14,1,1,414252
neg,NEG-C010327,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)[C@H](O[C@H]4[C@H](OC(=O)[C@]56CCC(C)(C)C[C@H]5C5=CCC7[C@@]8(C)C[C@H](O)[C@H](O[C@@H]9O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]9O)[C@@](C)(CO)C8[C@H](O)C[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@@H](CO)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,6,1,1,426561
neg,NEG-C010331,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)CC[C@]7(C(=O)O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@@H](C)[C@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@@H](O)[C@H]7O)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,4,1,1,428426
neg,NEG-C010339,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1O,val,6,1,1,406791
neg,NEG-C010343,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,6,1,1,423303
neg,NEG-C010344,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4CC=C4C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@]45C)C3(C)C)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,6,1,1,423656
neg,NEG-C010349,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C(=O)O)C6CCC5(C)C3(CO)CC4)O[C@H](C)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,425693
neg,NEG-C010366,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](C(=O)O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,6,1,1,423747
neg,NEG-C010367,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC=C5[C@@H]7CC(C)(C)C[C@@H](O)[C@]7(C)CC[C@]56C)[C@@]4(C)CO)O[C@H](C(=O)O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,3,1,1,423986
neg,NEG-C010384,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,val,5,1,1,397838
neg,NEG-C010391,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,413007
neg,NEG-C010399,C[C@@H]1O[C@@H](Oc2c(O)cc3c(=O)oc4c(O)c(O)cc5c(=O)oc2c3c45)[C@H](O)[C@H](O)[C@H]1O,val,8,1,1,275861
neg,NEG-C010406,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@@H](CO)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,410877
neg,NEG-C010407,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,val,7,1,1,393540
neg,NEG-C010408,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(-c4ccc(O)cc4)oc3c2O)[C@H](O)[C@H](O)[C@H]1O,val,8,1,1,393975
neg,NEG-C010413,C[C@@H]1O[C@@H]1P(=O)(O)O,val,4,1,1,499515
neg,NEG-C010420,C[C@@](OC(=O)/C=C/c1ccc(O)c(O)c1)(C(=O)O)[C@@H](O)CO,val,5,1,1,67767
neg,NEG-C010421,C[C@@]1(C(=O)O)CCCN1C(=O)CNC(=O)OCc1ccccc1,val,8,1,1,143049
neg,NEG-C010451,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,val,14,1,1,390169
neg,NEG-C010462,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,val,4,1,1,549968
neg,NEG-C010466,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,val,5,1,1,498847
neg,NEG-C010472,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,val,3,1,1,372848
neg,NEG-C010474,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,val,5,1,1,372962
neg,NEG-C010482,C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O,val,8,1,1,340412
neg,NEG-C010491,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1,val,5,1,1,521810
neg,NEG-C010496,C[C@H](NC(=O)C1CCCCC1)C(=O)O,val,6,1,1,5655
neg,NEG-C010497,C[C@H](NC(=O)C1CCN(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O,val,5,1,1,381789
neg,NEG-C010501,C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,val,5,1,1,249096
neg,NEG-C010519,C[C@H](NC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)C(=O)N1CCCC1,val,8,1,1,65792
neg,NEG-C010521,C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1,val,5,1,1,328485
neg,NEG-C010527,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC1(O)CCCC1,val,8,1,1,107745
neg,NEG-C010545,C[C@H](O)[C@H](O)c1cnc2[nH]c(N)nc(=O)c2n1,val,5,1,1,440240
neg,NEG-C010547,C[C@H](ONC(=O)C1CC(=O)N(C2CC2)C1)c1ccncc1,val,8,1,1,103125
neg,NEG-C010548,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1,val,8,1,1,468270
neg,NEG-C010579,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12,val,8,1,1,451940
neg,NEG-C010585,C[C@H]1Cc2c(C(=O)NCCOc3ncccc3C(F)(F)F)n[nH]c2[C@@H](C)O1,val,5,1,1,174520
neg,NEG-C010591,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)O,val,8,1,1,44565
neg,NEG-C010597,C[C@H]1[C@H](C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H](C)[C@H](OC7OC(CO)C(O)C(O)C7O)[C@@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12,val,6,1,1,423753
neg,NEG-C010609,C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,val,7,1,1,200105
neg,NEG-C010617,C[C@]1(O)CC[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](COC(=O)/C=C/c4ccc(O)c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]21,val,7,1,1,380424
neg,NEG-C010625,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)O,val,8,1,1,381364
neg,NEG-C010632,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2,val,5,1,1,501869
neg,NEG-C010644,C[S+]([O-])CCNc1ccc2cc(Cl)cnc2n1,val,8,1,1,12588
neg,NEG-C010645,C[S+]([O-])CC[C@H](N)C(=O)O,val,6,1,1,426894
neg,NEG-C010664,Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCOCC1c1ccccc1,val,8,1,1,221486
neg,NEG-C010672,Cc1[nH]c(C(=O)N2CCC(CC(=O)NC3CCCCCC3)CC2)c(C)c1C,val,4,1,1,346990
neg,NEG-C010676,Cc1[nH]c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc1C(=O)O,val,8,1,1,139232
neg,NEG-C010689,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C(C)C)[nH]n1,val,8,1,1,176905
neg,NEG-C010697,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1,val,8,1,1,487386
neg,NEG-C010703,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1,val,5,1,1,508338
neg,NEG-C010715,Cc1[nH]nc(C(=O)N2CC(C)C2)c1Br,val,5,1,1,440806
neg,NEG-C010718,Cc1[nH]nc(C(F)(F)F)c1C(=O)O,val,8,1,1,429603
neg,NEG-C010723,Cc1[nH]nc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1C,val,5,1,1,180801
neg,NEG-C010729,Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12,val,4,1,1,364819
neg,NEG-C010744,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,val,5,1,1,499450
neg,NEG-C010748,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,val,16,1,1,406189
neg,NEG-C010749,Cc1c(-c2cccc(NC(=O)CC(C)(C)C)c2)nc2ncccn12,val,5,1,1,259614
neg,NEG-C010764,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,val,8,1,1,489642
neg,NEG-C010770,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,val,6,1,1,523587
neg,NEG-C010771,Cc1c(C(=O)N2CCOCC2)sc(NC(=O)C2CC2)c1C#N,val,6,1,1,96761
neg,NEG-C010777,Cc1c(C(=O)NCC(C(=O)O)c2ccccc2)cnn1C(C)(C)C,val,8,1,1,228031
neg,NEG-C010781,Cc1c(C(=O)N[C@@H](C)C(=O)O)sc2ccc(F)cc12,val,8,1,1,38367
neg,NEG-C010782,Cc1c(C(=O)N[C@@H](C)c2ccc(C(F)(F)F)nc2)cnn1C,val,5,1,1,63443
neg,NEG-C010791,Cc1c(C(=O)Nc2ccc(OC(F)F)nc2)cnn1C1CCOCC1,val,8,1,1,133891
neg,NEG-C010796,Cc1c(C(=O)Nc2ccccc2)cnn1-c1cccnc1Cl,val,8,1,1,118742
neg,NEG-C010826,Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)O)O2,val,8,1,1,72716
neg,NEG-C010830,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O,val,8,1,1,375776
neg,NEG-C010836,Cc1c(C2CCCCC2)noc1NS(=O)(=O)c1ccccc1,val,8,1,1,142497
neg,NEG-C010839,Cc1c(CC(=O)N2CCN(CCc3ccccn3)CC2)c(=O)oc2cc(O)c(Cl)cc12,val,5,1,1,353147
neg,NEG-C010844,Cc1c(CC(=O)N[C@H](CCCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12,val,5,1,1,262534
neg,NEG-C010845,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12,val,5,1,1,380778
neg,NEG-C010864,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,val,5,1,1,505555
neg,NEG-C010873,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,val,8,1,1,475195
neg,NEG-C010903,Cc1c(F)cccc1S(=O)(=O)NCCc1cnoc1,val,8,1,1,25338
neg,NEG-C010905,Cc1c(NC(=O)C(C)N2CCCC(C(C)O)C2)cccc1[N+](=O)[O-],val,8,1,1,194618
neg,NEG-C010917,Cc1c(NC(=O)c2cc(C#N)cc(N(C)C)c2)n[nH]c1C1CC1,val,8,1,1,176757
neg,NEG-C010923,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1,val,5,1,1,498869
neg,NEG-C010924,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1,val,8,1,1,475682
neg,NEG-C010926,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,val,8,1,1,528409
neg,NEG-C010949,Cc1c(OCC(=O)N2CCN(c3ccccc3)CC2)c(=O)ccn1C,val,4,1,1,262160
neg,NEG-C010956,Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2,val,4,1,1,405763
neg,NEG-C010957,Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C,val,5,1,1,507567
neg,NEG-C010962,Cc1c([C@@H]2[C@@H](C(=O)O)CC(=O)N2C2CC2)cnn1C,val,8,1,1,47015
neg,NEG-C010969,Cc1c[nH]c(=O)n1-c1cccc(C(=O)O)c1,val,5,1,1,10612
neg,NEG-C010975,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)NCCc2ccc(Cl)cc2)n[nH]1,val,8,1,1,216191
neg,NEG-C010977,Cc1cc(-c2cc(C(=O)NCc3cccc(C4(C)NC(=O)NC4=O)c3)c3c(C)noc3n2)c(C)o1,val,5,1,1,375244
neg,NEG-C010986,Cc1cc(-c2ccncc2)nn1CCNC(=O)CN(C)S(C)(=O)=O,val,8,1,1,109182
neg,NEG-C010996,Cc1cc(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)no1,val,4,1,1,116698
neg,NEG-C011009,Cc1cc(/C(=C\Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1,val,8,1,1,239759
neg,NEG-C011026,Cc1cc(=O)c(C(=O)O)n[nH]1,val,8,1,1,429840
neg,NEG-C011040,Cc1cc(=O)n(CC(=O)NCc2ccc(-c3ccoc3)nc2)cn1,val,5,1,1,165139
neg,NEG-C011050,Cc1cc(=O)nc(N2CCC(NC(=O)Cc3cccs3)CC2)[nH]1,val,5,1,1,143414
neg,NEG-C011054,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,val,5,1,1,509154
neg,NEG-C011057,Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1C(=O)N1CCCC1,val,8,1,1,252990
neg,NEG-C011070,Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)ccc12,val,6,1,1,404376
neg,NEG-C011076,Cc1cc(=O)oc2cc(OC(C)C)c(CCC(=O)NCCc3c[nH]c4ccccc34)cc12,val,5,1,1,386241
neg,NEG-C011092,Cc1cc(C(=O)N(CC(=O)O)CC2CC2)c(C)s1,val,8,1,1,47709
neg,NEG-C011093,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1,val,5,1,1,455000
neg,NEG-C011096,Cc1cc(C(=O)N/N=C/c2coc3c(Cl)cc(Cl)cc3c2=O)cs1,val,5,1,1,115753
neg,NEG-C011099,Cc1cc(C(=O)N2CCC(CCC(=O)O)CC2)ccn1,val,5,1,1,105735
neg,NEG-C011101,Cc1cc(C(=O)N2CCC(F)(c3cccc(C(F)(F)F)c3)C2)nc2[nH]c(=O)[nH]c(=O)c12,val,8,1,1,275289
neg,NEG-C011103,Cc1cc(C(=O)N2CCC(S(N)(=O)=O)C2)c2[nH]ncc2c1,val,8,1,1,46043
neg,NEG-C011110,Cc1cc(C(=O)N2CCCN(CC(=O)O)CC2)ccc1F,val,8,1,1,102426
neg,NEG-C011117,Cc1cc(C(=O)N2CC[S+]([O-])CC2)cc(C)c1OCC(=O)O,val,5,1,1,105004
neg,NEG-C011123,Cc1cc(C(=O)NC(C)(Cn2cccn2)C(N)=O)ccc1Cl,val,8,1,1,95325
neg,NEG-C011129,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1,val,5,1,1,492895
neg,NEG-C011143,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,val,8,1,1,510901
neg,NEG-C011159,Cc1cc(C(=O)NCc2nncn2C(C)C)n(C)n1,val,5,1,1,31742
neg,NEG-C011161,Cc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1,val,8,1,1,97152
neg,NEG-C011175,Cc1cc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)on1,val,8,1,1,508792
neg,NEG-C011176,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,val,12,1,1,528728
neg,NEG-C011178,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1,val,8,1,1,532422
neg,NEG-C011185,Cc1cc(C(=O)Nc2nn(C)c3c2CC(C)C(=O)N3)c(C)o1,val,15,1,1,100607
neg,NEG-C011186,Cc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)C)C3)no1,val,8,1,1,144032
neg,NEG-C011188,Cc1cc(C(=O)O)c(C(F)(F)F)o1,val,5,1,1,501373
neg,NEG-C011195,Cc1cc(C(=O)O)c2ccc(F)cc2n1,val,5,1,1,20007
neg,NEG-C011206,Cc1cc(C(=O)O)ccc1O,val,5,1,1,438544
neg,NEG-C011216,Cc1cc(C(=O)OCC(=O)Nc2ccc3c(c2)OCO3)n[nH]1,val,7,1,1,59627
neg,NEG-C011219,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,val,16,1,1,327924
neg,NEG-C011237,Cc1cc(C(F)F)c2c(C)nn(CC(=O)O)c2n1,val,8,1,1,11276
neg,NEG-C011243,Cc1cc(C(F)F)nn1CC(=O)Nc1ncc(Br)s1,val,8,1,1,8738
neg,NEG-C011250,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,val,5,1,1,478458
neg,NEG-C011256,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,val,8,1,1,478471
neg,NEG-C011257,Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1,val,5,1,1,38884
neg,NEG-C011259,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(C)c1,val,5,1,1,244671
neg,NEG-C011263,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,val,2,1,1,534339
neg,NEG-C011272,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,val,7,1,1,520013
neg,NEG-C011273,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1C,val,8,1,1,317860
neg,NEG-C011274,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1C,val,8,1,1,263514
neg,NEG-C011280,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,val,8,1,1,523796
neg,NEG-C011286,Cc1cc(C)c(N2CC(C(=O)NCc3ccnc(-n4ccnc4)c3)CC2=O)c(C)c1,val,5,1,1,355097
neg,NEG-C011295,Cc1cc(C)c(NC(=O)Cn2c(C)nc3onc(C)c3c2=O)c(C)c1,val,8,1,1,219079
neg,NEG-C011297,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,val,8,1,1,479111
neg,NEG-C011300,Cc1cc(C)c(O)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1,val,5,1,1,164812
neg,NEG-C011312,Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1C,val,6,1,1,343068
neg,NEG-C011315,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,val,8,1,1,523783
neg,NEG-C011323,Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4F)CC3=O)sc2n1,val,5,1,1,277686
neg,NEG-C011357,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c1,val,6,1,1,388149
neg,NEG-C011359,Cc1cc(C)cc(NC(=O)CSc2c[nH]c3ccccc23)c1,val,8,1,1,211107
neg,NEG-C011364,Cc1cc(C)cc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)c1,val,8,1,1,260026
neg,NEG-C011367,Cc1cc(C)cc(NC(=O)N2CCCC(COc3ccncc3)C2)c1,val,6,1,1,294922
neg,NEG-C011370,Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,val,8,1,1,277884
neg,NEG-C011372,Cc1cc(C)cc(NC(=O)c2cnn3c2NC(C(=O)O)=CC3c2ccc(F)cc2F)c1,val,8,1,1,329059
neg,NEG-C011384,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C#N)CCCC3)c1,val,5,1,1,534011
neg,NEG-C011395,Cc1cc(C)n(-c2ccc(N3CCCC(C(=O)O)C3)nn2)n1,val,5,1,1,103876
neg,NEG-C011400,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1,val,8,1,1,534353
neg,NEG-C011401,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,val,8,1,1,518440
neg,NEG-C011402,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)Nc2ccc3c(c2)OCO3)n1,val,8,1,1,363255
neg,NEG-C011405,Cc1cc(C)n(C(CNS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c2cccs2)n1,val,5,1,1,313904
neg,NEG-C011406,Cc1cc(C)n(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1,val,8,1,1,26533
neg,NEG-C011422,Cc1cc(C)n(NC(=S)NC(=O)CC(C)C)c(=O)c1C#N,val,13,1,2,72139
neg,NEG-C011428,Cc1cc(C)n2nc(SCC(=O)Nc3ccc(Cl)cc3)nc2n1,val,8,1,1,87153
neg,NEG-C011437,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5sccn45)cs3)cc2)n1,val,5,1,1,307548
neg,NEG-C011451,Cc1cc(CC(=O)N[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)n[nH]1,val,8,1,1,320487
neg,NEG-C011455,Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O,val,5,1,1,483066
neg,NEG-C011467,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1,val,8,1,1,448507
neg,NEG-C011477,Cc1cc(Cl)cc2sc(NCCN3CCOCC3)nc12,val,4,1,1,70950
neg,NEG-C011478,Cc1cc(Cl)ccc1C(=O)NC(C)CC(=O)O,val,4,1,1,26327
neg,NEG-C011484,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1nnc(-c2cccs2)s1,val,8,1,1,120027
neg,NEG-C011487,Cc1cc(Cl)ccc1OCC(=O)Nc1nonc1-c1ccccc1,val,8,1,1,158816
neg,NEG-C011490,Cc1cc(Cl)ccc1OCCCC(=O)Nc1ccc(F)cc1F,val,5,1,1,163235
neg,NEG-C011493,Cc1cc(Cl)ccc1S(=O)(=O)N1CCc2onc(C(=O)O)c2C1,val,5,1,1,58969
neg,NEG-C011499,Cc1cc(F)c(C(=O)O)cc1-n1cnc(C2CC2)c1,val,5,1,1,59392
neg,NEG-C011502,Cc1cc(F)c(S(=O)(=O)NC2CCCCNC2=O)cc1F,val,5,1,1,45030
neg,NEG-C011504,Cc1cc(F)c2ncc(C(=O)O)cc2c1,val,4,1,1,20032
neg,NEG-C011534,Cc1cc(F)ccc1[C@@H](C)NC(=O)Nc1ccc(C(=O)N(C)C)cn1,val,5,1,1,220607
neg,NEG-C011538,Cc1cc(N(C)C)ccc1-c1nc2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2[nH]1,val,5,1,1,399131
neg,NEG-C011545,Cc1cc(N2CCC(C(=O)NC(C)(C)C)C2)n2ncnc2n1,val,5,1,1,111367
neg,NEG-C011554,Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1,val,3,1,1,417688
neg,NEG-C011556,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,val,5,1,1,494931
neg,NEG-C011563,Cc1cc(NC(=O)C(C)n2nc(-c3ccc(F)cc3)ccc2=O)on1,val,5,1,1,162044
neg,NEG-C011570,Cc1cc(NC(=O)C2CCN(C(=O)c3ccccc3F)CC2)no1,val,5,1,1,171036
neg,NEG-C011580,Cc1cc(NC(=O)CN2CCc3[nH]c4c(C)c(C)ccc4c(=O)c3C2)ccc1F,val,8,1,1,353282
neg,NEG-C011581,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1,val,6,1,1,543463
neg,NEG-C011582,Cc1cc(NC(=O)CNc2ccc(F)c(C(N)=O)c2)no1,val,8,1,1,40194
neg,NEG-C011602,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1,val,8,1,1,452449
neg,NEG-C011606,Cc1cc(NC(=O)NC2(C)CCS(=O)(=O)C2)nn1-c1ccccc1,val,5,1,1,143833
neg,NEG-C011607,Cc1cc(NC(=O)NC2C3CCOC3C23CCCC3)cn2ccnc12,val,5,1,1,264917
neg,NEG-C011614,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,val,5,1,1,518227
neg,NEG-C011630,Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n(C)n1,val,8,1,1,72421
neg,NEG-C011631,Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)n(C(C)C)n1,val,4,1,1,138538
neg,NEG-C011638,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,val,5,1,1,537970
neg,NEG-C011643,Cc1cc(NC(=O)c2ccco2)sc1C(=O)NC(C(=O)Nc1cn[nH]c1)c1ccccc1,val,8,1,1,330751
neg,NEG-C011648,Cc1cc(NC(=O)c2cncc(-c3cnn(C)c3)c2)ccn1,val,8,1,1,124598
neg,NEG-C011652,Cc1cc(NC(=O)c2sc3nc(C)c(C)c(C)c3c2N)no1,val,9,1,2,94082
neg,NEG-C011656,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,val,5,1,1,510613
neg,NEG-C011659,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,val,5,1,1,525070
neg,NEG-C011661,Cc1cc(NCc2ccc(C(F)(F)F)cc2)n2ncnc2n1,val,8,1,1,57722
neg,NEG-C011669,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)no1,val,8,1,1,64328
neg,NEG-C011671,Cc1cc(NS(=O)(=O)c2cnn(-c3ccccc3)c2)cc(C(=O)O)c1,val,5,1,1,466208
neg,NEG-C011672,Cc1cc(NS(=O)(=O)c2cnn(C)c2)n(-c2ccccc2)n1,val,5,1,1,64452
neg,NEG-C011673,Cc1cc(N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)ncc1C#N,val,8,1,1,211292
neg,NEG-C011688,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,val,8,1,2,497547
neg,NEG-C011703,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,val,8,1,1,545050
neg,NEG-C011706,Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,val,12,1,1,81543
neg,NEG-C011714,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,val,5,1,1,550925
neg,NEG-C011716,Cc1cc(O)cc(O)c1C(=O)OCC(O)C(O)CO,val,5,1,1,29977
neg,NEG-C011728,Cc1cc(OC2CN(C(=O)Cc3ccsc3)C2)n2ncnc2n1,val,5,1,1,91273
neg,NEG-C011733,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,val,5,1,1,517145
neg,NEG-C011740,Cc1cc(OCC(=O)O)ccc1NC(=O)C1CCCOC1,val,5,1,1,104940
neg,NEG-C011743,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1,val,8,1,1,402959
neg,NEG-C011745,Cc1cc(OCc2nc(-c3ccccc3Cl)cs2)ccc1OCC(=O)O,val,8,1,1,241142
neg,NEG-C011747,Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(Cl)c(Cl)c1,val,5,1,1,328452
neg,NEG-C011769,Cc1cc(S(=O)(=O)NCCC(O)c2cccn2C)ccc1F,val,8,1,1,102458
neg,NEG-C011788,Cc1cc(S(N)(=O)=O)cc(C(=O)NCC2CCCO2)c1C,val,5,1,1,75449
neg,NEG-C011789,Cc1cc(S(N)(=O)=O)cc(NC(=O)c2cccc(-n3ccnn3)c2)c1C,val,5,1,1,169169
neg,NEG-C011799,Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cccnc1,val,5,1,1,240375
neg,NEG-C011801,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1,val,6,1,1,472845
neg,NEG-C011802,Cc1cc2[nH]c(=O)cc(C)c2cc1NC(=O)C1CC1,val,5,1,1,93258
neg,NEG-C011812,Cc1cc2c(NC(C)c3cccc(S(=O)(=O)N(C)C)c3)nccn2n1,val,8,1,1,184799
neg,NEG-C011827,Cc1cc2c(cc1NC(=O)C1CCOC1)N(C)S(=O)(=O)N2C,val,5,1,1,73843
neg,NEG-C011834,Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,val,8,1,1,4138
neg,NEG-C011843,Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1,val,11,1,1,369059
neg,NEG-C011853,Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C,val,7,1,1,400923
neg,NEG-C011857,Cc1cc2nc(SCC(=O)c3ccc(O)cc3)[nH]c2cc1C,val,8,1,1,164500
neg,NEG-C011869,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,val,8,1,1,453470
neg,NEG-C011874,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1,val,8,1,1,472631
neg,NEG-C011881,Cc1cc2sc(NC(=O)c3cccs3)nc2cc1Cl,val,5,1,1,54746
neg,NEG-C011886,Cc1ccc(-c2c(NC(=O)c3ccco3)n(-c3ccc(C)c(C)c3)nc(C)c2=O)cc1,val,8,1,1,375062
neg,NEG-C011890,Cc1ccc(-c2cc(=O)n(CC(=O)NCc3ccncc3)cn2)cc1,val,4,1,1,247051
neg,NEG-C011893,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1,val,8,1,1,518237
neg,NEG-C011901,Cc1ccc(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)cc1,val,5,1,1,361996
neg,NEG-C011903,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,val,8,1,1,485685
neg,NEG-C011914,Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1,val,5,1,1,546916
neg,NEG-C011915,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,val,8,1,1,474022
neg,NEG-C011916,Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1,val,4,1,1,203941
neg,NEG-C011917,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1,val,8,1,1,548745
neg,NEG-C011921,Cc1ccc(-c2csc(NC(=O)CCC3CCNC3)n2)s1,val,8,1,1,103538
neg,NEG-C011929,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1,val,10,1,1,533407
neg,NEG-C011934,Cc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1,val,5,1,1,385513
neg,NEG-C011943,Cc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4nccs4)n3)o2)cc1,val,8,1,1,205141
neg,NEG-C011952,Cc1ccc(-c2nonc2NC(=O)c2cccc(Cl)c2)cc1C,val,8,1,1,158751
neg,NEG-C011957,Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C,val,18,1,1,374509
neg,NEG-C011959,Cc1ccc(-n2c(-c3ccc(O)cc3O)n[nH]c2=O)cc1,val,5,1,1,86088
neg,NEG-C011974,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2S(=O)(=O)C(F)F)CSC3)cc1,val,6,1,1,276293
neg,NEG-C011980,Cc1ccc(-n2nnnc2C(C#N)C(=O)c2cccc(Cl)c2)cc1,val,8,1,1,156526
neg,NEG-C011981,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1,val,8,1,1,284025
neg,NEG-C011990,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,val,5,1,1,479106
neg,NEG-C011992,Cc1ccc(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)n1,val,5,1,1,172085
neg,NEG-C012002,Cc1ccc(C(=O)CSc2ccc(NC(=O)C(C)C)nn2)c(C)c1,val,8,1,1,220857
neg,NEG-C012003,Cc1ccc(C(=O)Cn2cnc3c(cnn3C3CCS(=O)(=O)C3)c2=O)c(C)c1,val,8,1,1,254245
neg,NEG-C012005,Cc1ccc(C(=O)N(CCC(=O)O)CC2CC2)cc1C,val,5,1,1,147095
neg,NEG-C012009,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)c(F)c1,val,8,1,1,66186
neg,NEG-C012013,Cc1ccc(C(=O)N2CCC(NC(=O)Cc3ccc4c(c3)NC(=O)C4)CC2)cc1,val,8,1,1,354761
neg,NEG-C012017,Cc1ccc(C(=O)N2CCCC(C(=O)Nc3ccncc3)C2)cc1,val,8,1,1,255765
neg,NEG-C012023,Cc1ccc(C(=O)N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)s1,val,5,1,1,95911
neg,NEG-C012027,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,val,8,1,1,476306
neg,NEG-C012029,Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,val,5,1,1,169443
neg,NEG-C012030,Cc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1,val,8,1,1,104746
neg,NEG-C012038,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl,val,8,1,1,449737
neg,NEG-C012041,Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1,val,5,1,1,294854
neg,NEG-C012044,Cc1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1C,val,4,1,1,179877
neg,NEG-C012045,Cc1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1C,val,8,1,1,181053
neg,NEG-C012049,Cc1ccc(C(=O)NCCNC(=O)c2ccc3c(c2)OCCO3)cn1,val,8,1,1,213949
neg,NEG-C012074,Cc1ccc(C(=O)Nc2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1,val,5,1,1,380914
neg,NEG-C012100,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Nc2ccccc2)c1,val,8,1,1,262169
neg,NEG-C012113,Cc1ccc(C(CNc2oc(C(C)(C)C)nc2C#N)N2CCOCC2)cc1,val,5,1,1,324172
neg,NEG-C012133,Cc1ccc(C)c(N2C(=O)CS/C2=N\NC(=O)c2ccccc2Cl)c1,val,5,1,1,203281
neg,NEG-C012136,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,val,8,1,1,531239
neg,NEG-C012138,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,val,8,1,1,471476
neg,NEG-C012139,Cc1ccc(C)c(NC(=O)CSc2nc(=O)cc(C)[nH]2)c1,val,8,1,1,96345
neg,NEG-C012142,Cc1ccc(C)c(NC(=O)Cn2cnc(-c3noc(-c4ccncc4)n3)c2)c1,val,8,1,1,278548
neg,NEG-C012144,Cc1ccc(C)c(NC(=O)N2CCc3c(c(=O)c4ccc(Cl)c(F)c4n3C)C2)c1,val,5,1,1,332283
neg,NEG-C012156,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CCC(=O)O)c1,val,5,1,1,109558
neg,NEG-C012161,Cc1ccc(C)c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)c1,val,8,1,1,180374
neg,NEG-C012168,Cc1ccc(C)c(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)c1,val,6,1,1,190370
neg,NEG-C012169,Cc1ccc(C)c2sc(N(C)CC(=O)NCc3cccnc3)nc12,val,5,1,1,219427
neg,NEG-C012170,Cc1ccc(C)n1-c1sccc1C(=O)NCCS(N)(=O)=O,val,5,1,1,47107
neg,NEG-C012179,Cc1ccc(C2CC2C(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)cc1,val,8,1,1,205618
neg,NEG-C012182,Cc1ccc(C2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c(C)c1,val,8,1,1,330355
neg,NEG-C012184,Cc1ccc(CC(=O)N2CCC(NC(=O)c3ccccc3)CC2)cn1,val,4,1,1,289395
neg,NEG-C012188,Cc1ccc(CC(=O)N2CCN(C(=O)Nc3cc(C)nn3C)CC2)cc1,val,8,1,1,267651
neg,NEG-C012193,Cc1ccc(CC(=O)Nc2nc(-c3cccs3)cs2)c(C)c1,val,4,1,1,164933
neg,NEG-C012199,Cc1ccc(CC2CCN(C(=O)c3ccc(C4(C)NC(=O)NC4=O)cc3)CC2)cc1C,val,8,1,1,379468
neg,NEG-C012203,Cc1ccc(CCS(=O)(=O)NC2CS(=O)(=O)Cc3ccccc32)cc1,val,8,1,1,223108
neg,NEG-C012204,Cc1ccc(CCc2nc(-c3cc4c([nH]c3=O)CCOC4)no2)s1,val,5,1,1,167877
neg,NEG-C012208,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,val,5,1,1,540514
neg,NEG-C012209,Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1,val,8,1,1,44214
neg,NEG-C012219,Cc1ccc(CNC(=O)CN2CCCCC(O)C2=O)cc1F,val,4,1,1,145120
neg,NEG-C012239,Cc1ccc(Cc2ccccn2)cc1NC(=O)C1(C(=O)O)CC1,val,8,1,1,210117
neg,NEG-C012252,Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1,val,5,1,1,371238
neg,NEG-C012255,Cc1ccc(Cl)cc1NC(=O)COC(=O)c1cccc(Cl)c1,val,2,1,1,118397
neg,NEG-C012262,Cc1ccc(Cl)cc1NC(=O)c1ccc(OC(F)F)cc1,val,8,1,1,83136
neg,NEG-C012264,Cc1ccc(Cl)cc1NC(=O)c1ccnc(OC2CCOC2)c1,val,8,1,1,166222
neg,NEG-C012266,Cc1ccc(Cl)cc1NS(=O)(=O)CCOc1ccc(F)cc1,val,8,1,1,89209
neg,NEG-C012272,Cc1ccc(Cl)cc1S(=O)(=O)NC1CCN(Cc2ccsc2)C1,val,8,1,2,136786
neg,NEG-C012275,Cc1ccc(F)c(C(=O)NC2(C(=O)O)CC2)c1,val,4,1,1,23816
neg,NEG-C012277,Cc1ccc(F)c(N2C(=O)NC(C)(Cn3cccn3)C2=O)c1,val,5,1,1,90104
neg,NEG-C012289,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,val,6,1,1,545961
neg,NEG-C012298,Cc1ccc(N2CC(C(=O)NC(C)c3ccccc3)CC2=O)cc1,val,3,1,1,286924
neg,NEG-C012304,Cc1ccc(N2CC(C(=O)O)CC2=O)c(F)c1,val,8,1,1,23774
neg,NEG-C012309,Cc1ccc(N2CC(CNC(=O)Nc3ccccc3C(F)(F)F)OC2=O)cc1,val,8,1,1,245201
neg,NEG-C012314,Cc1ccc(N2CC(N(C)C(=O)Nc3c(F)cccc3F)C2)nn1,val,5,1,1,130132
neg,NEG-C012327,Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(F)cc1C,val,8,1,1,523911
neg,NEG-C012336,Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1,val,16,1,1,361743
neg,NEG-C012337,Cc1ccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)cc1Cl,val,6,1,1,223549
neg,NEG-C012339,Cc1ccc(NC(=O)C2C3NC(=S)N(C)C2(C)Oc2ccccc23)c(C)c1,val,8,1,1,315636
neg,NEG-C012351,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,val,8,1,1,523970
neg,NEG-C012353,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccs2)cc1C,val,8,1,1,176048
neg,NEG-C012354,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,val,8,1,1,487996
neg,NEG-C012358,Cc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1,val,5,1,1,125985
neg,NEG-C012377,Cc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl,val,8,1,1,178519
neg,NEG-C012388,Cc1ccc(NC(=O)N2CC(c3nc(-c4cccnc4)no3)C2)cc1C,val,5,1,1,250221
neg,NEG-C012396,Cc1ccc(NC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,val,8,1,1,166534
neg,NEG-C012413,Cc1ccc(NC(=O)Nc2cncc(Cl)n2)cn1,val,8,1,1,10240
neg,NEG-C012414,Cc1ccc(NC(=O)Nc2cnn(C3CCOCC3)c2)cc1C,val,5,1,1,187906
neg,NEG-C012425,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1,val,19,1,1,398877
neg,NEG-C012426,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,val,10,1,1,497775
neg,NEG-C012431,Cc1ccc(NC(=O)c2ccc3[nH]c(=O)n(C)c3c2)cc1-c1ncco1,val,8,1,1,242090
neg,NEG-C012438,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)cc1C,val,8,1,1,306330
neg,NEG-C012441,Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1,val,5,1,1,376535
neg,NEG-C012442,Cc1ccc(NC(=O)c2cnc(SCC(=O)NCc3ccccc3)n(C)c2=O)cc1C,val,5,1,1,353781
neg,NEG-C012452,Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1,val,5,1,1,65447
neg,NEG-C012455,Cc1ccc(NCCNS(=O)(=O)c2cc(C)c(C)cc2C)nn1,val,5,1,1,149246
neg,NEG-C012480,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)[nH]nc4c3)n2)cc1S(N)(=O)=O,val,4,1,1,285567
neg,NEG-C012482,Cc1ccc(O)c(C(=O)CSc2nnc(-c3ccccc3)o2)c1,val,5,1,1,159665
neg,NEG-C012483,Cc1ccc(O)c(C(=O)N2CCC(C(=O)O)CC2)c1,val,8,1,1,70320
neg,NEG-C012501,Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1,val,5,1,1,308766
neg,NEG-C012502,Cc1ccc(OCCC(=O)NC2CCC(=O)NC2=O)cc1,val,5,1,1,99511
neg,NEG-C012505,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,val,5,1,1,524474
neg,NEG-C012507,Cc1ccc(OCc2ccc(C(=O)NCc3cccnc3)cc2)cc1C,val,1,1,1,334024
neg,NEG-C012512,Cc1ccc(Oc2ccc(Nc3cc(C(C)C)ncn3)cc2)nn1,val,4,1,1,214476
neg,NEG-C012513,Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O,val,3,1,1,390567
neg,NEG-C012520,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1,val,8,1,1,533362
neg,NEG-C012521,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1,val,8,1,1,363752
neg,NEG-C012532,Cc1ccc(S(=O)(=O)N(C)Cc2ncn[nH]2)c(C)c1,val,5,1,1,29684
neg,NEG-C012535,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,val,3,1,1,486007
neg,NEG-C012536,Cc1ccc(S(=O)(=O)N/N=C2/C/C(=N\NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1,val,5,1,1,351366
neg,NEG-C012541,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1,val,8,1,1,48077
neg,NEG-C012542,Cc1ccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)cc1F,val,8,1,1,50029
neg,NEG-C012544,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)c2ccccc12,val,8,1,1,132800
neg,NEG-C012552,Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)Cc4ccc(F)cc4)ccc32)cc1,val,8,1,1,364505
neg,NEG-C012555,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CC1,val,5,1,1,106011
neg,NEG-C012566,Cc1ccc(S(=O)(=O)NC(=O)c2cnn(-c3ccccc3)n2)cc1,val,8,1,1,121561
neg,NEG-C012568,Cc1ccc(S(=O)(=O)NC(C(=O)NCC2(C)CCN(C)CC2)C(C)O)cc1,val,8,1,1,272686
neg,NEG-C012570,Cc1ccc(S(=O)(=O)NC(C)c2nc(-c3ccc(-c4csc(C)n4)cc3)no2)cc1,val,1,1,1,309127
neg,NEG-C012580,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,val,5,1,1,549296
neg,NEG-C012601,Cc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1C(=O)O,val,8,1,1,103421
neg,NEG-C012607,Cc1ccc(S(=O)(=O)Nc2ccc(CC(=O)N(C)C)cc2)s1,val,6,1,1,99430
neg,NEG-C012609,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)nc2)cn1,val,4,1,1,143336
neg,NEG-C012613,Cc1ccc(S(=O)(=O)Nc2cccc(-n3cn[nH]c3=O)c2C)cc1,val,5,1,1,128370
neg,NEG-C012616,Cc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1C,val,6,1,1,164518
neg,NEG-C012622,Cc1ccc(S(=O)(=O)Nn2nnc3ccccc3c2=O)cc1,val,5,1,1,58228
neg,NEG-C012628,Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-c2nc3c(F)cccc3[nH]2)cc1,val,8,1,1,329162
neg,NEG-C012630,Cc1ccc(S(N)(=O)=O)c(C(=O)NCC2CC2)c1,val,7,1,1,29390
neg,NEG-C012639,Cc1ccc2[nH]c(-c3nc(CCN(C)C(=O)c4cncc(Br)c4)no3)cc2c1,val,5,1,1,277082
neg,NEG-C012642,Cc1ccc2[nH]c(C(=O)O)c(C)c2c1,val,5,1,1,447829
neg,NEG-C012652,Cc1ccc2[nH]cc(CCNC(=O)C3CCCN(C(=O)c4[nH]c(C)cc4C)C3)c2c1,val,8,1,1,370266
neg,NEG-C012655,Cc1ccc2[nH]cc(CCNC(=O)CSc3ccccc3)c2c1,val,6,1,1,253364
neg,NEG-C012657,Cc1ccc2c(=O)c(C(=O)N3CCC(N4CCCC4)C3)c[nH]c2n1,val,4,1,1,225073
neg,NEG-C012665,Cc1ccc2c(CC(=O)N3CCCC(C(=O)O)C3)coc2c1C,val,5,1,1,222827
neg,NEG-C012676,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1)C2=O,val,8,1,1,245747
neg,NEG-C012682,Cc1ccc2c(c1)CC(C(=O)O)S2(=O)=O,val,5,1,1,1020
neg,NEG-C012683,Cc1ccc2c(c1)CCC(C(=O)Nc1ccc(C(N)=O)cc1)O2,val,5,1,1,210112
neg,NEG-C012687,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN(C)C)S2,val,7,1,1,150509
neg,NEG-C012689,Cc1ccc2c(c1)NC(SCc1ccccc1Cl)=NS2(=O)=O,val,8,1,1,85239
neg,NEG-C012695,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,val,5,1,1,532375
neg,NEG-C012706,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,val,13,1,2,528002
neg,NEG-C012707,Cc1ccc2nc(C)cc(C(=O)NC3CCC(=O)NC3=O)c2c1,val,8,1,1,167569
neg,NEG-C012714,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cn(C(C)C)cn4)CC3)sc2c1,val,6,1,1,295657
neg,NEG-C012725,Cc1ccc2ncn(CC(=O)O)c2c1,val,8,1,1,274
neg,NEG-C012739,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,val,8,1,1,537196
neg,NEG-C012741,Cc1ccc2scc(CC(=O)O)c2c1,val,5,1,1,10943
neg,NEG-C012753,Cc1cccc(-c2nc(C(=O)O)c(C)[nH]2)c1,val,8,1,1,24043
neg,NEG-C012768,Cc1cccc(/C=N/Nc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1,val,5,1,1,352894
neg,NEG-C012782,Cc1cccc(C(=O)NC2CCC(C(=O)O)C2)c1,val,8,1,1,70004
neg,NEG-C012790,Cc1cccc(C(=O)NNC(=O)c2cccc(Br)c2)c1,val,5,1,1,84927
neg,NEG-C012792,Cc1cccc(C(=O)Nc2c(-c3ccccc3)nc3cc(C)ccn23)c1,val,6,1,1,330403
neg,NEG-C012794,Cc1cccc(C(=O)Nc2c(C(=O)N3CCN(c4ccccn4)CC3)[nH]c3ccccc23)c1,val,8,1,1,384715
neg,NEG-C012825,Cc1cccc(C)c1NC(=O)Cn1cnc2onc(C)c2c1=O,val,8,1,1,128259
neg,NEG-C012833,Cc1cccc(C)c1NS(=O)(=O)c1ccc(C2CNC(=O)C2)cc1,val,8,1,1,217658
neg,NEG-C012839,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1,val,8,1,1,459493
neg,NEG-C012840,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1,val,1,1,1,480702
neg,NEG-C012847,Cc1cccc(CC(=O)NCCCc2cnc3ncnn3c2)c1,val,10,1,2,176838
neg,NEG-C012849,Cc1cccc(CC(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c1,val,4,1,1,317495
neg,NEG-C012853,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,val,8,1,1,495322
neg,NEG-C012860,Cc1cccc(CS(=O)(=O)NCc2cncc(-c3ccoc3)c2)c1,val,8,1,1,210461
neg,NEG-C012863,Cc1cccc(CS(=O)(=O)Nc2cnc3cc(C)nn3c2)c1,val,8,1,1,94165
neg,NEG-C012869,Cc1cccc(N(CC(=O)N/N=C/c2ccc(C)c(C)c2C)S(C)(=O)=O)c1C,val,8,1,1,323056
neg,NEG-C012890,Cc1cccc(NC(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)c1Cl,val,8,1,1,57055
neg,NEG-C012893,Cc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1,val,8,1,1,71625
neg,NEG-C012897,Cc1cccc(NC(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)c1C,val,5,1,1,332662
neg,NEG-C012898,Cc1cccc(NC(=O)NC(C)c2nc(C(F)(F)F)n[nH]2)c1F,val,8,1,1,40091
neg,NEG-C012905,Cc1cccc(NC(=O)OC(C)(C)C)c1C(=O)O,val,5,1,1,47891
neg,NEG-C012917,Cc1cccc(NC2=NC(=S)N(c3cccc(C(=O)O)c3)C23CCCCC3)c1,val,8,1,1,336028
neg,NEG-C012920,Cc1cccc(NS(=O)(=O)c2ccc(Br)c3ccccc23)n1,val,5,1,1,118289
neg,NEG-C012921,Cc1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1,val,5,1,1,91666
neg,NEG-C012934,Cc1cccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,val,5,1,1,375446
neg,NEG-C012939,Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)NCCO3)c1,val,5,1,1,210922
neg,NEG-C012955,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1,val,2,1,1,497834
neg,NEG-C012961,Cc1cccc2c(=O)n(CC(=O)O)cnc12,val,8,1,1,10634
neg,NEG-C012965,Cc1cccc2c1CC(C(=O)O)O2,val,5,1,1,785
neg,NEG-C012972,Cc1cccc2nc(C(=O)N3CCCC(C(C)(C)C(=O)O)C3)cn12,val,5,1,1,228026
neg,NEG-C012975,Cc1cccc2sc(NC(=O)COc3ccc4ccccc4c3)nc12,val,5,1,1,275466
neg,NEG-C012977,Cc1cccc2sc(NC(=O)c3nccc(C(F)(F)F)n3)nc12,val,8,1,1,80668
neg,NEG-C012982,Cc1ccccc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1,val,5,1,1,544709
neg,NEG-C012988,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,val,8,1,1,521971
neg,NEG-C013000,Cc1ccccc1C(=O)NC(=S)Nc1sc(C)c(C)c1C(N)=O,val,8,1,1,130884
neg,NEG-C013001,Cc1ccccc1C(=O)NC1(C(=O)O)CCCCC1,val,8,1,1,104594
neg,NEG-C013002,Cc1ccccc1C(=O)NC1CCC(C(=O)O)C1,val,5,1,1,69974
neg,NEG-C013015,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,val,8,1,1,533544
neg,NEG-C013019,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1C,val,7,1,1,331396
neg,NEG-C013044,Cc1ccccc1Cn1ccc(NC(=O)CCCC(=O)O)n1,val,8,1,1,138490
neg,NEG-C013048,Cc1ccccc1N1CC(C(=O)O)CCC1=O,val,8,1,1,44082
neg,NEG-C013060,Cc1ccccc1NC(=O)N1CCN(c2nccs2)C(=O)C1,val,8,1,1,94126
neg,NEG-C013073,Cc1ccccc1NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)C2c1ccc(C(=O)O)cc1,val,6,1,1,374547
neg,NEG-C013076,Cc1ccccc1NC(C(=O)O)c1ccc(Cl)cc1,val,5,1,1,87209
neg,NEG-C013083,Cc1ccccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,val,8,1,1,282634
neg,NEG-C013084,Cc1ccccc1OCC(=O)NC1CC(=O)N(c2ccc(F)cc2)C1,val,5,1,1,248777
neg,NEG-C013112,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,val,8,1,1,454609
neg,NEG-C013113,Cc1ccn(CC(=O)O)c(=O)c1,val,3,1,1,438968
neg,NEG-C013116,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1,val,5,1,1,548579
neg,NEG-C013117,Cc1ccn2c(C(=O)NN=Cc3ccc(Cl)cc3)c(C)nc2c1,val,2,1,1,161363
neg,NEG-C013120,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,val,12,1,2,461437
neg,NEG-C013122,Cc1ccnc(N2CCN(c3nc(C(C)C)c(F)c(=O)[nH]3)CC2)n1,val,1,1,1,145201
neg,NEG-C013130,Cc1ccnc2sc(C(=O)O)c(C)c12,val,5,1,1,9713
neg,NEG-C013132,Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1,val,8,1,1,123871
neg,NEG-C013135,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2,val,5,1,1,516216
neg,NEG-C013143,Cc1ccoc1CN1CCc2c(cccc2C(=O)O)C1,val,4,1,1,132515
neg,NEG-C013144,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,val,3,1,1,535566
neg,NEG-C013159,Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)C1CCNC(=O)C1,val,5,1,1,129819
neg,NEG-C013163,Cc1cn(C(C)(C)C(=O)O)nc1C(F)(F)F,val,8,1,1,439960
neg,NEG-C013168,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N,val,5,1,1,4983
neg,NEG-C013170,Cc1cn([C@H]2C[C@H](F)[C@@H](CO)O2)c(=O)[nH]c1=O,val,5,1,1,3152
neg,NEG-C013181,Cc1cn[nH]c1CNC1CCc2nc(-c3ccc(F)cc3F)cn2C1,val,5,1,1,212829
neg,NEG-C013182,Cc1cn[nH]c1NC(=O)Nc1ccc(Cn2ccccc2=O)cc1,val,8,1,1,168698
neg,NEG-C013183,Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c3c2C(=O)NC3)[nH]1,val,4,1,1,383167
neg,NEG-C013185,Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1,val,5,1,1,353977
neg,NEG-C013186,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1,val,4,1,1,488991
neg,NEG-C013192,Cc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,val,5,1,1,68986
neg,NEG-C013195,Cc1cnc(NC(=O)CC2(Cn3cnnn3)CCCCC2)s1,val,8,1,1,76273
neg,NEG-C013199,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,val,16,1,2,453204
neg,NEG-C013225,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O,val,8,1,1,454767
neg,NEG-C013226,Cc1cnn(C)c1S(=O)(=O)NCC(Oc1ccc(F)cc1)C(=O)O,val,8,1,1,66117
neg,NEG-C013236,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,val,8,1,1,454601
neg,NEG-C013240,Cc1coc(C(=O)NC2CCOC3(C2)CC(C(=O)O)C3)c1,val,5,1,1,104935
neg,NEG-C013258,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,val,8,1,1,508064
neg,NEG-C013265,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1,val,5,1,1,525184
neg,NEG-C013267,Cc1csc(C(F)(F)C(=O)O)n1,val,5,1,1,429559
neg,NEG-C013270,Cc1csc(NC(=O)C2=C(O)c3sc(Cl)cc3S(=O)(=O)N2C)n1,val,5,1,1,21640
neg,NEG-C013276,Cc1csc(NC(=O)CSc2nc(-c3ccccc3)cs2)n1,val,5,1,1,86152
neg,NEG-C013280,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,val,8,1,1,451125
neg,NEG-C013291,Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2C(C(=O)O)C1,val,5,1,1,175425
neg,NEG-C013305,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21,val,8,1,1,507326
neg,NEG-C013309,Cc1n[nH]c(SCC(=O)Nc2c(Cl)cccc2Cl)nc1=O,val,8,1,1,21537
neg,NEG-C013312,Cc1n[nH]c(SCC(=O)Nc2ccccc2)nc1=O,val,8,1,1,24585
neg,NEG-C013318,Cc1nc(-c2c[nH]c(C(=O)O)c2)cs1,val,5,1,1,445542
neg,NEG-C013322,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,val,8,1,1,522980
neg,NEG-C013328,Cc1nc(-c2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cs1,val,8,1,1,210524
neg,NEG-C013333,Cc1nc(-c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)cs1,val,8,1,1,201427
neg,NEG-C013334,Cc1nc(-c2cccc(NC(=O)NC(C)CN3CCCC3=O)c2)n[nH]1,val,8,1,1,189015
neg,NEG-C013339,Cc1nc(-c2cccc(NC(=O)c3ccc(=O)[nH]n3)c2)n[nH]1,val,8,1,1,58292
neg,NEG-C013349,Cc1nc(-c2ccccc2)sc1C(=O)O,val,5,1,1,20868
neg,NEG-C013359,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O,val,5,1,1,516329
neg,NEG-C013367,Cc1nc(-n2cccc2)sc1C(=O)NCCn1cccn1,val,8,1,1,64602
neg,NEG-C013369,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O,val,5,1,1,104244
neg,NEG-C013383,Cc1nc(C(=O)NC2CCS(=O)(=O)C2)cc(C(F)(F)F)n1,val,8,1,1,504258
neg,NEG-C013394,Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NC(C)c1ncn[nH]1,val,8,1,1,76117
neg,NEG-C013395,Cc1nc(C(C)(C)NC(=O)c2cc(C3CCCCC3)[nH]n2)no1,val,5,1,1,151476
neg,NEG-C013409,Cc1nc(C)c(C(=O)Nc2ccc(OCC(=O)O)cc2C)s1,val,8,1,1,93704
neg,NEG-C013410,Cc1nc(C)c(C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)s1,val,4,1,1,168605
neg,NEG-C013412,Cc1nc(C)c(S(=O)(=O)Nc2ccc3c(c2)COC3)s1,val,8,1,1,42231
neg,NEG-C013417,Cc1nc(C)n(C(C)CNS(=O)(=O)c2ccc(Cl)cc2)n1,val,8,1,1,46597
neg,NEG-C013422,Cc1nc(C2CC2)oc1C(=O)Nc1nc(CN2CCOCC2)cs1,val,1,1,1,143814
neg,NEG-C013433,Cc1nc(C2CCN(C)CC2)c2n1CCN(C(=O)Cn1cnnn1)C2,val,4,1,1,153159
neg,NEG-C013434,Cc1nc(C2CCN(CC(=O)NCc3ccc(C)c(F)c3)C2)n[nH]1,val,8,1,1,186288
neg,NEG-C013435,Cc1nc(C2CCOC2)sc1C(=O)O,val,5,1,1,440643
neg,NEG-C013445,Cc1nc(CC(C)C)oc1C(=O)O,val,5,1,1,442131
neg,NEG-C013450,Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O,val,5,1,1,467964
neg,NEG-C013454,Cc1nc(Cl)sc1C(=O)Nc1ccc(C(C)(C)C)cc1,val,5,1,1,95184
neg,NEG-C013456,Cc1nc(Cl)sc1C(=O)Nc1cccc2ccccc12,val,5,1,1,82361
neg,NEG-C013471,Cc1nc(N2CCCC2)nc(C)c1NS(=O)(=O)c1cccs1,val,8,1,1,72273
neg,NEG-C013474,Cc1nc(N2CCN(C(=O)c3ccc(COC(C)C)o3)CC2)[nH]c(=O)c1F,val,16,1,2,227230
neg,NEG-C013476,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)Nc1ccccc1,val,5,1,1,232334
neg,NEG-C013477,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cccc(F)c1,val,4,1,1,224124
neg,NEG-C013492,Cc1nc(NC(=O)OC(C)(C)C)ncc1C(=O)O,val,5,1,1,16569
neg,NEG-C013495,Cc1nc(NC(=S)NC(=O)c2ccco2)sc1C(=O)N(C)C,val,5,1,1,42407
neg,NEG-C013503,Cc1nc(NC2CCN(C3CCOCC3)C2)cc(C(F)(F)F)n1,val,4,1,1,107929
neg,NEG-C013515,Cc1nc(NCc2ccc(-c3cccc(Cl)c3C)o2)n[nH]1,val,5,1,1,89416
neg,NEG-C013527,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)n1,val,6,1,1,424926
neg,NEG-C013534,Cc1nc([C@@H]2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1,val,8,1,1,68452
neg,NEG-C013537,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,val,8,1,1,515214
neg,NEG-C013546,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,val,3,1,1,465174
neg,NEG-C013549,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2,val,5,1,1,513057
neg,NEG-C013551,Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)O,val,4,1,1,46839
neg,NEG-C013556,Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCC1C(=O)O,val,8,1,1,287693
neg,NEG-C013574,Cc1nc2ccc(C(=O)O)cc2[nH]1,val,5,1,1,445217
neg,NEG-C013583,Cc1nc2ccc(NC(=O)c3cc(N4CCOCC4)ncn3)cc2[nH]1,val,4,1,1,173320
neg,NEG-C013592,Cc1nc2ccccc2c(=O)n1CC(=O)O,val,8,1,1,10647
neg,NEG-C013601,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,val,5,1,1,528799
neg,NEG-C013605,Cc1nc2ccccn2c(=O)c1Cc1nnc(SCc2cc(=O)c3cccc(C)c3[nH]2)n1C,val,5,1,1,364127
neg,NEG-C013631,Cc1nc2sc(C(c3cccs3)N3CCN(C)CC3)c(O)n2n1,val,13,1,2,104382
neg,NEG-C013637,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,val,8,1,1,466490
neg,NEG-C013640,Cc1ncc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1,val,8,1,1,130323
neg,NEG-C013651,Cc1ncc(CNC(=O)c2ccc(-n3cnnn3)cc2Cl)s1,val,5,1,1,36666
neg,NEG-C013654,Cc1ncc(CO)c(CO)c1O,val,15,1,1,435613
neg,NEG-C013655,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O,val,12,1,1,546497
neg,NEG-C013657,Cc1ncc(Cl)cc1NCc1ccc(C(=O)NC(CC2CCCC2)C(=O)NC2CC2)s1,val,16,1,2,358504
neg,NEG-C013679,Cc1nccc(NC2CCN(c3ccc(Cl)cc3)C2)n1,val,5,1,1,95219
neg,NEG-C013695,Cc1nccn1CC1CCN(C(=O)Nc2cccs2)CC1,val,8,1,1,107023
neg,NEG-C013698,Cc1ncn(CC(=O)NCc2ccc(-c3cccnc3)nc2)c(=O)c1C,val,8,1,1,250229
neg,NEG-C013699,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,val,5,1,1,529344
neg,NEG-C013700,Cc1ncn2ccc(C(=O)O)cc12,val,5,1,1,445237
neg,NEG-C013704,Cc1ncnc(N2CCN(c3nc4ccccc4[nH]3)CC2)c1F,val,8,1,1,130668
neg,NEG-C013707,Cc1ncsc1-c1c[nH]cc1C(=O)O,val,5,1,1,445519
neg,NEG-C013710,Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1,val,5,1,1,360141
neg,NEG-C013728,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O,val,8,1,1,506510
neg,NEG-C013733,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,val,6,1,1,471828
neg,NEG-C013743,Cc1nn(-c2ccccn2)c(C)c1CCNC(=O)c1ccncc1,val,6,1,1,214559
neg,NEG-C013752,Cc1nn(C(C)CC(=O)O)c(C)c1Br,val,5,1,1,441540
neg,NEG-C013756,Cc1nn(C)c(=O)c(C(=O)Nc2cc(C3CCCOC3)nn2C)c1C,val,3,1,1,191359
neg,NEG-C013763,Cc1nn(C)c(C)c1-c1cc(C(=O)N2CCOC(c3ccccc3)C2)[nH]n1,val,8,1,1,290400
neg,NEG-C013764,Cc1nn(C)c(C)c1-c1cc(C(=O)NCC(F)(F)F)[nH]n1,val,8,1,1,26455
neg,NEG-C013767,Cc1nn(C)c(C)c1C(=O)N1CCOc2ccccc2C1C(=O)O,val,5,1,1,176259
neg,NEG-C013771,Cc1nn(C)c(C)c1C(=O)NCCn1cc(-c2ccoc2)cn1,val,4,1,1,140015
neg,NEG-C013776,Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccnn1C,val,8,1,1,269475
neg,NEG-C013780,Cc1nn(C)c(C)c1CNC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(Cl)cc1,val,6,1,1,350480
neg,NEG-C013785,Cc1nn(C)c(C)c1S(=O)(=O)NCC(C)(O)c1cccs1,val,8,1,1,50349
neg,NEG-C013791,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12,val,8,1,1,536522
neg,NEG-C013794,Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12,val,8,1,1,173859
neg,NEG-C013799,Cc1nn(C)c2sc(C(=O)N3CCC(CC(=O)O)C3)cc12,val,8,1,1,69057
neg,NEG-C013801,Cc1nn(C)cc1-c1ccn(CC(=O)O)n1,val,8,1,1,2710
neg,NEG-C013810,Cc1nn(C)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1,val,15,1,2,11149
neg,NEG-C013815,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12,val,5,1,1,533242
neg,NEG-C013819,Cc1nn(CC(=O)O)cc1-c1ccccc1,val,5,1,1,24070
neg,NEG-C013820,Cc1nn(CC(=O)O)cc1Cl,val,6,1,1,430030
neg,NEG-C013831,Cc1nn(CCNC(=O)c2ccccc2S(=O)(=O)C(F)F)c(C)c1-c1ccsc1,val,5,1,1,248577
neg,NEG-C013845,Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCc3ccc(=O)[nH]c3)cc12,val,5,1,1,306771
neg,NEG-C013866,Cc1nnc(CN(C)C(C(=O)O)c2ccccc2)s1,val,5,1,1,43455
neg,NEG-C013874,Cc1nnc(N2CC(NC(=O)NCc3ccc(Cl)cc3)C2)s1,val,3,1,1,65460
neg,NEG-C013876,Cc1nnc(N2CC(NC(=O)c3c(F)cccc3F)C2)s1,val,5,1,1,37987
neg,NEG-C013894,Cc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1,val,8,1,1,7606
neg,NEG-C013897,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1,val,4,1,1,453177
neg,NEG-C013898,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,val,13,1,1,439653
neg,NEG-C013910,Cc1nnc2ccc(C(=O)Nc3cccc4ncccc34)nn12,val,8,1,1,117753
neg,NEG-C013920,Cc1nnc2n1CC(C(=O)O)C2,val,5,1,1,434253
neg,NEG-C013921,Cc1nnc2n1CC(C(=O)O)CC2,val,5,1,1,435291
neg,NEG-C013922,Cc1nnc2n1CC(C(=O)O)N(C(=O)CC(C)Cc1ccc(Cl)cc1)C2,val,5,1,1,474562
neg,NEG-C013925,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,val,4,1,1,515562
neg,NEG-C013932,Cc1nnn(C)c1C(=O)O,val,8,1,1,427681
neg,NEG-C013949,Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl,val,5,1,1,351896
neg,NEG-C013957,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,val,5,1,1,511006
neg,NEG-C013961,Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)NO)c(Cl)c1,val,4,1,1,201201
neg,NEG-C013964,Cc1noc(C)c1-c1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c(O[C@H]2CCNC2)c1,val,4,1,1,316206
neg,NEG-C013974,Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1,val,4,1,1,383696
neg,NEG-C013977,Cc1noc(C)c1C(=O)NCC(c1ccoc1)N1CCSCC1,val,5,1,1,145777
neg,NEG-C013995,Cc1noc(C)c1CC(=O)NCCn1cc(-c2ccoc2)cn1,val,5,1,1,135821
neg,NEG-C014005,Cc1noc(C)c1CC(C)C(=O)O,val,4,1,1,442136
neg,NEG-C014011,Cc1noc(C)c1CCC(=O)NCc1cccnc1-c1cccs1,val,5,1,1,213459
neg,NEG-C014016,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1,val,5,1,1,509651
neg,NEG-C014036,Cc1noc(C2CN(CC(=O)Nc3ccc(Cl)c(Cl)c3)C2)n1,val,8,1,1,60328
neg,NEG-C014041,Cc1noc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,val,5,1,1,17644
neg,NEG-C014073,Cc1nscc1C(=O)N(CCC(=O)O)CC1CCCO1,val,5,1,1,49007
neg,NEG-C014074,Cc1oc(-c2[nH]ncc2C(=O)N(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,val,8,1,1,320755
neg,NEG-C014078,Cc1oc(-c2[nH]ncc2C(=O)N2CCOCC2)cc1S(=O)(=O)Nc1cccc(F)c1,val,16,1,2,248919
neg,NEG-C014085,Cc1oc(=O)c(C)c(O)c1C,val,8,1,1,501548
neg,NEG-C014086,Cc1oc(=O)ccc1CCCC(=O)O,val,5,1,1,3022
neg,NEG-C014089,Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,val,5,1,1,316035
neg,NEG-C014090,Cc1oc(C(=O)N2CCCCC2CC(=O)O)cc1S(C)(=O)=O,val,8,1,1,74923
neg,NEG-C014097,Cc1oc(C)c(C(=O)Nc2cnn(CC(=O)O)c2)c1C,val,8,1,1,43609
neg,NEG-C014099,Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCC(C(=O)N1CCOCC1)c1ccccc1,val,8,1,1,295242
neg,NEG-C014104,Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C,val,5,1,1,398060
neg,NEG-C014111,Cc1occc1C(=O)NC1(C(=O)O)CCC1,val,8,1,1,15074
neg,NEG-C014133,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,val,8,1,1,547190
neg,NEG-C014135,Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CCCC2,val,5,1,1,207161
neg,NEG-C014137,Cc1onc(-c2ccccc2)c1C(=O)O,val,5,1,1,21040
neg,NEG-C014139,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C,val,5,1,1,350435
neg,NEG-C014141,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-],val,4,1,1,489289
neg,NEG-C014143,Cc1onc(C2CCCCC2)c1C(=O)O,val,5,1,1,16891
neg,NEG-C014156,Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)N1CC=C(c2ccccc2)CC1,val,5,1,1,277384
neg,NEG-C014159,Cc1sc(-c2cc(C(F)(F)F)on2)cc1S(=O)(=O)NCCC1=CCCCC1,val,8,1,1,174428
neg,NEG-C014165,Cc1sc(-n2cnnn2)c(C(=O)NCc2ccccn2)c1C,val,4,1,1,62161
neg,NEG-C014190,Cc1sc2[nH]c(=S)n(Cc3ccccc3)c(=O)c2c1C,val,6,1,1,88144
neg,NEG-C014192,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2,val,8,1,1,420570
neg,NEG-C014200,Cc1sc2nc(CN3CCN4C(=O)NC(=O)C4C3)[nH]c(=O)c2c1C,val,8,1,1,97455
neg,NEG-C014212,Cc1sccc1CC(=O)NS(=O)(=O)c1cc(Br)cc(C#N)c1,val,8,1,1,55928
neg,NEG-C014213,Clc1c[nH]c2cc(Br)ccc12,val,8,1,1,436732
neg,NEG-C014219,Clc1ccc(C2C=C(c3cccs3)Nc3nnnn32)cc1,val,5,1,1,55302
neg,NEG-C014228,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,val,5,1,1,274417
neg,NEG-C014231,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,val,8,1,1,505246
neg,NEG-C014242,Clc1cccc(Cl)c1COc1cccc(CNc2ncn[nH]2)c1,val,8,1,1,119830
neg,NEG-C014243,Clc1cccc(Nc2nc3nonc3nc2N2CCCCC2)c1,val,8,1,1,89593
neg,NEG-C014250,Cn1/c(=N/NC(=O)Nc2ccc(Cl)cc2)sc2ccccc21,val,5,1,1,85335
neg,NEG-C014264,Cn1c(=O)[nH]c2cc(C(=O)O)ccc21,val,5,1,1,445657
neg,NEG-C014270,Cn1c(=O)[nH]c2ccc(C(=O)O)cc21,val,5,1,1,445678
neg,NEG-C014276,Cn1c(=O)c(C#N)cn(Cc2ccc(Cl)c(Cl)c2)c1=O,val,1,1,1,54552
neg,NEG-C014288,Cn1c(=O)c2[nH]cnc2n(C)c1=O,val,26,1,1,433924
neg,NEG-C014292,Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2cccc(Br)c2)n(C)c1=O,val,5,1,1,279050
neg,NEG-C014301,Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O,val,5,1,1,512943
neg,NEG-C014320,Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc21,val,5,1,1,283497
neg,NEG-C014342,Cn1c(C(=O)O)cc2c(=O)n3ccccc3nc21,val,3,1,1,35363
neg,NEG-C014354,Cn1c(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)nc2ccccc21,val,8,1,1,247491
neg,NEG-C014355,Cn1c(CCNC(=O)c2ccc(C(F)(F)F)cc2)nc2cccnc21,val,8,1,1,161779
neg,NEG-C014356,Cn1c(CCNC(=O)c2cccc(C#N)c2)nnc1-c1ccccc1,val,8,1,1,243861
neg,NEG-C014368,Cn1c(CSc2nc3ncnc(N)c3[nH]2)nc2ccccc21,val,9,1,1,59837
neg,NEG-C014380,Cn1c(NC(=O)c2ccc(Br)o2)cc(=O)n(C)c1=O,val,8,1,1,10062
neg,NEG-C014386,Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21,val,8,1,1,361553
neg,NEG-C014390,Cn1c(SCC(=O)Nc2ncn[nH]2)nc2ccsc2c1=O,val,5,1,1,10894
neg,NEG-C014419,Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1,val,5,1,1,374202
neg,NEG-C014427,Cn1cc(-c2ncccc2CNC(=O)c2cncc(F)c2)cn1,val,8,1,1,120770
neg,NEG-C014430,Cn1cc(-c2nsc(NC(=O)c3ccn(CC(F)F)n3)n2)cn1,val,5,1,1,22452
neg,NEG-C014437,Cn1cc(Br)cc(NC(=O)NC2(C(N)=O)CC2)c1=O,val,5,1,1,13921
neg,NEG-C014468,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,val,3,1,1,455993
neg,NEG-C014474,Cn1cc(C2C(C(=O)O)CC(=O)N2C(C)(C)C)cn1,val,8,1,1,50257
neg,NEG-C014489,Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21,val,5,1,1,322285
neg,NEG-C014491,Cn1cc(Cl)cc1C(=O)N1CCCC(C(C)(C)C(=O)O)C1,val,5,1,1,107691
neg,NEG-C014493,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,val,8,1,1,509646
neg,NEG-C014496,Cn1cc(N2CCC(NS(=O)(=O)C3CC3)CC2)c(=O)n(C)c1=O,val,6,1,1,78402
neg,NEG-C014528,Cn1cc(S(=O)(=O)Nc2cn(C)nc2C(F)(F)F)cn1,val,8,1,1,439402
neg,NEG-C014529,Cn1cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)c(Cl)c2)cn1,val,8,1,1,199743
neg,NEG-C014533,Cn1cc([C@H]2[C@H](CNC(=O)c3cccc(C(=O)O)c3)CC(=O)N2C(C)(C)C)cn1,val,8,1,1,322093
neg,NEG-C014543,Cn1ccc(C(=O)N2CCCCC2C(=O)O)cc1=O,val,8,1,1,45649
neg,NEG-C014544,Cn1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1,val,4,1,1,202288
neg,NEG-C014558,Cn1ccc2cccc(S(=O)(=O)Nc3cnc(C4CC4)nc3)c21,val,8,1,1,127947
neg,NEG-C014560,Cn1cccc1-c1noc(CNC(=O)CNC(=O)c2ccccc2)n1,val,8,1,1,169061
neg,NEG-C014564,Cn1cccc1C(O)CCNC(=O)Nc1ccccc1Cl,val,5,1,1,98274
neg,NEG-C014566,Cn1cccc1C(O)CCNC(=O)c1cccc(C(F)(F)F)c1,val,5,1,1,130236
neg,NEG-C014577,Cn1ccnc1C(NC(=O)C1CC1c1ccc(C#N)cc1)c1ccccc1F,val,5,1,1,330298
neg,NEG-C014581,Cn1ccnc1C1(CNC(=O)c2ccc(-n3cc[nH]c3=O)cc2)NC(=O)NC1=O,val,8,1,1,208136
neg,NEG-C014583,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,val,4,1,1,510259
neg,NEG-C014585,Cn1cnc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1,val,5,1,1,119220
neg,NEG-C014593,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,val,13,1,1,444775
neg,NEG-C014594,Cn1cnc2c(C(=O)N3CC(Oc4ccccc4)C3)[nH]nc2c1=O,val,5,1,1,124769
neg,NEG-C014596,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)O)cc21,val,13,1,2,80819
neg,NEG-C014598,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)O)cc21,val,8,1,1,80842
neg,NEG-C014606,Cn1cncc1C(O)C(=O)O,val,5,1,1,430730
neg,NEG-C014607,Cn1cncc1CC(=O)O,val,3,1,1,430578
neg,NEG-C014615,Cn1cnnc1-c1cccc(NC(=O)CC(C)(C)CC(=O)O)c1,val,8,1,1,143692
neg,NEG-C014619,Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2,val,5,1,1,55407
neg,NEG-C014623,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1ccoc1,val,8,1,1,164112
neg,NEG-C014634,Cn1nc(-c2ccccc2Cl)nc1NC(=O)C1CCOCC1,val,8,1,1,95333
neg,NEG-C014635,Cn1nc(-c2ccccc2NC(=O)c2ccc(-n3cccc3)cc2)ccc1=O,val,5,1,1,329474
neg,NEG-C014638,Cn1nc(-c2ccccn2)cc1CNC(=O)Nc1ccccc1Cl,val,8,1,1,163533
neg,NEG-C014640,Cn1nc(-c2cccnc2)cc1CNC(=O)CN1C(=O)CCC1=O,val,7,1,1,131977
neg,NEG-C014643,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,val,8,1,1,525944
neg,NEG-C014645,Cn1nc(-c2cccs2)cc1C(=O)NCc1ccc(F)cc1F,val,8,1,1,118863
neg,NEG-C014649,Cn1nc(-c2ccncc2)cc1C(=O)O,val,5,1,1,9299
neg,NEG-C014652,Cn1nc(-c2cnccn2)cc1CNC(=O)NCc1cccs1,val,5,1,1,94535
neg,NEG-C014661,Cn1nc(C(=O)O)ccc1=O,val,4,1,1,429836
neg,NEG-C014670,Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O,val,8,1,1,495502
neg,NEG-C014678,Cn1nc(C2CC2)c2c(C(=O)O)cc(C3CC3)nc21,val,8,1,1,64020
neg,NEG-C014687,Cn1nc(CC(=O)Nc2ccc(Oc3ccncc3)c(Cl)c2)c2ccccc2c1=O,val,5,1,1,328505
neg,NEG-C014689,Cn1nc(CNC(=O)Nc2ccccc2Cl)c2ccccc2c1=O,val,8,1,1,161435
neg,NEG-C014697,Cn1nc2c(c1NC(=O)CSc1ccc(F)cc1)CCC2,val,8,1,1,93013
neg,NEG-C014705,Cn1ncc(C(=O)Nc2ccc3oc(C(=O)O)cc3c2)c1C(F)F,val,5,1,1,82501
neg,NEG-C014707,Cn1ncc(C(=O)O)c1C(F)(F)F,val,5,1,1,429619
neg,NEG-C014708,Cn1ncc(C(=O)O)c1C(F)F,val,8,1,1,429766
neg,NEG-C014713,Cn1ncc(CNC(=O)C2(C(=O)O)CC3(CCC3)C2)n1,val,5,1,1,49382
neg,NEG-C014714,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl,val,5,1,1,202830
neg,NEG-C014715,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl,val,5,1,1,472066
neg,NEG-C014718,Cn1ncc(Cl)c1C(=O)NC1CCC(C(=O)O)CC1,val,5,1,1,28902
neg,NEG-C014721,Cn1ncc(I)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1,val,8,1,1,48697
neg,NEG-C014732,Cn1ncc2c(=O)n(CC(=O)Nc3cccc(F)c3)nnc21,val,5,1,1,506743
neg,NEG-C014745,Cn1ncc2c1CCN(C(=O)c1ccc(Cn3cc(Cl)cn3)cc1)C2C(N)=O,val,5,1,1,248449
neg,NEG-C014748,Cn1ncc2ccc(F)c(C(=O)O)c21,val,5,1,1,502583
neg,NEG-C014752,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,val,8,1,1,522655
neg,NEG-C014754,Cn1nccc1-c1ccc(CNC(=O)NC2CCOCC2)cn1,val,3,1,1,146569
neg,NEG-C014756,Cn1nccc1-c1ccc(CNC(=O)c2ccc3ncsc3c2)o1,val,8,1,1,160065
neg,NEG-C014763,Cn1nccc1-c1cncc(CNC(=O)Cc2ccc(F)cc2)c1,val,8,1,1,206534
neg,NEG-C014771,Cn1nccc1C(=O)NCCc1nc(-c2cccc(Cl)c2)no1,val,5,1,1,87108
neg,NEG-C014775,Cn1nccc1C(=O)Nc1nc(-c2cc3ccccc3o2)cs1,val,4,1,1,117628
neg,NEG-C014786,Cn1nccc1NC(=O)NC(C)(CO)C1CCCCC1,val,5,1,1,79247
neg,NEG-C014788,Cn1nccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N,val,8,1,1,45955
neg,NEG-C014791,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl,val,8,1,1,538631
neg,NEG-C014793,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,val,4,1,1,534950
neg,NEG-C014798,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,val,5,1,1,486294
neg,NEG-C014799,Cn1nnc(C(=O)O)c1C(F)(F)F,val,5,1,1,500637
neg,NEG-C014813,Cn1nnc2ccc(-c3noc(CNC(=O)c4cccs4)n3)cc21,val,8,1,1,84434
neg,NEG-C014815,Cn1nnc2cccc(C(=O)O)c21,val,8,1,1,437975
neg,NEG-C014817,Cn1nncc1C(=O)NC1CCc2nnc(-c3ccc(F)cc3)n2C1,val,8,1,1,126793
neg,NEG-C014830,Cn1nnnc1-c1cccc(S(=O)(=O)NC(=O)Cc2ccc(C(F)(F)F)cc2)c1,val,8,1,1,159361
neg,NEG-C014833,Cn1nnnc1SCC(=O)Nc1ccc(Br)cn1,val,5,1,1,445960
neg,NEG-C014840,FC(F)(F)C1(C(F)(F)F)N=C(c2ccccc2)NC(c2ccccc2)=N1,val,7,1,1,156129
neg,NEG-C014847,FC(F)(F)c1cc(NCC2Cc3ccccc32)n2ncnc2n1,val,8,1,1,83603
neg,NEG-C014857,FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1,val,8,1,1,274018
neg,NEG-C014863,FC(F)(F)c1nc(NC2CCN(CC3CCCO3)CC2)c2ccccc2n1,val,5,1,1,261430
neg,NEG-C014869,FC(F)(F)c1nnc2sc(-c3c[nH]c4ccccc34)nn12,val,8,1,1,34340
neg,NEG-C014870,FC(F)(F)c1nnc2sc(-c3cc4ccccc4[nH]3)nn12,val,8,1,1,34332
neg,NEG-C014873,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,val,8,1,1,508834
neg,NEG-C014875,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1,val,5,1,1,465608
neg,NEG-C014879,Fc1cc(F)cc(NC(=S)NCCN2CCOCC2)c1,val,8,1,1,46618
neg,NEG-C014881,Fc1cc(F)cc(Nc2ccnc(Nc3cc(F)cc(F)c3)n2)c1,val,8,1,1,115912
neg,NEG-C014884,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1,val,8,1,1,481175
neg,NEG-C014885,Fc1ccc(-c2nc(-c3ccc4ccccc4c3F)[nH]c2-c2ccncc2)cc1,val,5,1,1,361475
neg,NEG-C014899,Fc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1F,val,6,1,1,238680
neg,NEG-C014901,Fc1ccc(Nc2nc(N3CCOCC3)c3[nH]cnc3n2)cc1,val,6,1,1,90233
neg,NEG-C014902,Fc1ccc(Nc2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc(N3CCOCC3)n2)cc1,val,8,1,1,383877
neg,NEG-C014913,Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1,val,5,1,1,528612
neg,NEG-C014920,Fc1cncnc1NC1CN(c2cc(C(F)(F)F)ccn2)C1,val,4,1,1,36960
neg,NEG-C014921,Ic1ccc(CSc2ncn[nH]2)cc1,val,5,1,1,559992
neg,NEG-C014926,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1,val,5,1,1,159585
neg,NEG-C014953,N#CC1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2,val,8,1,1,277034
neg,NEG-C014955,N#CC1CCCC(CC(=O)O)C1,val,8,1,1,441929
neg,NEG-C014973,N#C[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,val,5,1,1,298404
neg,NEG-C015006,N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12,val,8,1,1,390554
neg,NEG-C015016,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccn(CC(F)(F)F)n2)c1,val,8,1,1,55042
neg,NEG-C015018,N#Cc1cc(C(=O)Nc2cccc(CN3CCCC3=O)c2)cnc1C(F)(F)F,val,8,1,1,239987
neg,NEG-C015033,N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1,val,8,1,1,349770
neg,NEG-C015034,N#Cc1cc2ccccc2c(-c2c(O)c(C#N)cc3ccccc23)c1O,val,6,1,1,327892
neg,NEG-C015039,N#Cc1ccc(/C=N/NC(=O)c2sc3ccccc3c2Cl)cc1,val,8,1,1,465448
neg,NEG-C015057,N#Cc1ccc(CNC(=O)c2ccccc2OC(F)F)c(F)c1,val,8,1,1,116472
neg,NEG-C015059,N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1,val,5,1,1,408578
neg,NEG-C015064,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1,val,8,1,1,522599
neg,NEG-C015068,N#Cc1ccc(NC(=O)CSc2ccc(Br)cc2)cc1,val,8,1,1,82014
neg,NEG-C015071,N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2n[nH]nc12,val,5,1,1,80400
neg,NEG-C015073,N#Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c2)cc1C(F)(F)F,val,8,1,1,361441
neg,NEG-C015077,N#Cc1ccc(NS(=O)(=O)c2cccc(-c3nc(-c4ccccc4)no3)c2)cc1,val,8,1,1,302672
neg,NEG-C015085,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,val,8,1,1,485693
neg,NEG-C015090,N#Cc1ccc2ncnc(NCCc3ccccc3)c2c1,val,8,1,1,159870
neg,NEG-C015108,N#Cc1ccccc1OCC(=O)N/N=C/c1ccc(I)o1,val,8,1,1,55568
neg,NEG-C015121,N#Cc1cn[nH]c1NC(=O)COc1ccc(Cl)cc1Cl,val,8,1,1,450883
neg,NEG-C015124,N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1,val,8,1,1,391870
neg,NEG-C015127,N#Cc1cncc(S(=O)(=O)N(CCC(=O)O)C2CCCC2)c1,val,5,1,1,69316
neg,NEG-C015143,N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1,val,5,1,1,85084
neg,NEG-C015145,N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1,val,7,1,1,64680
neg,NEG-C015146,N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1,val,10,1,1,244011
neg,NEG-C015147,N=C(N)c1ccc2nc(-c3cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1,val,5,1,1,384318
neg,NEG-C015151,N=C1S/C(=C\c2ccc(-c3ccc4c(c3)C(=O)NC4=O)o2)C(=O)N1c1ccc(Br)cc1,val,5,1,1,327879
neg,NEG-C015154,NC(=O)C(Cc1ccccc1)NC(=O)CCC1CCNC1,val,5,1,1,150345
neg,NEG-C015156,NC(=O)C(O)CNC(=O)c1cc(-c2ccco2)on1,val,5,1,1,11853
neg,NEG-C015161,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1,val,3,1,1,492959
neg,NEG-C015175,NC(=O)C1(O)CCN(C(=O)c2cccc3cc[nH]c23)CC1,val,8,1,1,96542
neg,NEG-C015176,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1,val,8,1,1,476743
neg,NEG-C015177,NC(=O)C1(O)CCN(C(=O)c2scnc2C2CCCC2)CC1,val,8,1,1,108633
neg,NEG-C015179,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,val,8,1,1,460027
neg,NEG-C015186,NC(=O)C1CCCN(c2ccc(C(=O)NCCn3cncn3)cc2)C1,val,4,1,1,189006
neg,NEG-C015196,NC(=O)C1CCN(C(=O)c2ccc3[nH]ccc3c2)C1,val,5,1,1,63914
neg,NEG-C015201,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21,val,5,1,1,478572
neg,NEG-C015204,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,val,5,1,1,469874
neg,NEG-C015207,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,val,5,1,1,507453
neg,NEG-C015208,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,val,8,1,1,478652
neg,NEG-C015209,NC(=O)CCNC(=O)c1ccc2nc(N)sc2c1,val,5,1,1,13638
neg,NEG-C015210,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,val,5,1,1,533851
neg,NEG-C015218,NC(=O)COc1cccc(CNC(=O)N2CCCC2C(=O)NC2CC2)c1,val,5,1,1,231945
neg,NEG-C015221,NC(=O)C[C@H](N)C(=O)O,val,5,1,1,424852
neg,NEG-C015226,NC(=O)Cc1ccc(NC(=O)C2CCCC(C(=O)O)C2)cc1,val,8,1,1,142740
neg,NEG-C015233,NC(=O)NC(=O)CCN1CCN(C(=O)c2ccsc2)CC1,val,5,1,1,452333
neg,NEG-C015245,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,val,8,1,1,469571
neg,NEG-C015247,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,val,8,1,1,490485
neg,NEG-C015248,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,val,5,1,1,356309
neg,NEG-C015254,NC(=O)NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,val,5,1,1,144444
neg,NEG-C015269,NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1,val,16,1,1,21870
neg,NEG-C015272,NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)Cc1ccc(F)cc1,val,4,1,1,554812
neg,NEG-C015275,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,val,5,1,1,455051
neg,NEG-C015292,NC(=O)c1cc(S(=O)(=O)Nc2ccc3cc(C4CC4)[nH]c3c2)ccc1O,val,5,1,1,207705
neg,NEG-C015301,NC(=O)c1ccc(C(=O)NCC2CCC(C(F)(F)F)CC2)s1,val,6,1,1,68252
neg,NEG-C015308,NC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1,val,5,1,1,167159
neg,NEG-C015309,NC(=O)c1ccc(NC(=O)c2cc3cc([N+](=O)[O-])ccc3s2)cc1,val,5,1,1,116669
neg,NEG-C015311,NC(=O)c1ccc2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)[nH]c2c1,val,6,1,1,273974
neg,NEG-C015313,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1,val,8,1,1,483387
neg,NEG-C015317,NC(=O)c1cccc(NC(=O)C2COc3ccccc32)c1,val,8,1,1,121008
neg,NEG-C015319,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1,val,8,1,1,478174
neg,NEG-C015329,NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C(=O)O)cc1F,val,8,1,1,508882
neg,NEG-C015344,NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N,val,11,1,1,156441
neg,NEG-C015350,NC(=S)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,val,8,1,1,118679
neg,NEG-C015361,NC(CCl)=NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1,val,1,1,1,384810
neg,NEG-C015365,NC(COP(=O)(O)O)C(=O)O,val,8,1,1,419405
neg,NEG-C015373,NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1,val,8,1,1,388766
neg,NEG-C015378,NC(N)=NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,val,5,1,1,147032
neg,NEG-C015387,NC(N)=NS(=O)(=O)c1ccc(N)cc1,val,10,1,1,558074
neg,NEG-C015408,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,val,5,1,1,558107
neg,NEG-C015415,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,val,4,1,1,511032
neg,NEG-C015419,NCCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O,val,5,1,1,396607
neg,NEG-C015421,NCCCC[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,val,2,1,1,419602
neg,NEG-C015428,NCCCNCCSP(=O)(O)O,val,4,1,1,427039
neg,NEG-C015432,NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O,val,9,1,1,177215
neg,NEG-C015435,NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1,val,4,1,1,409729
neg,NEG-C015442,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,val,4,1,1,2425
neg,NEG-C015459,NS(=O)(=O)Cc1noc2ccccc12,val,5,1,1,558917
neg,NEG-C015462,NS(=O)(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1,val,8,1,1,28907
neg,NEG-C015472,NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,val,10,1,1,56230
neg,NEG-C015474,NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1,val,5,1,1,537380
neg,NEG-C015476,NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,val,10,1,1,502274
neg,NEG-C015479,NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O,val,15,1,1,432773
neg,NEG-C015495,NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1,val,8,1,1,38281
neg,NEG-C015498,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,val,8,1,1,506107
neg,NEG-C015521,N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O,val,5,1,1,71849
neg,NEG-C015524,N[C@@H](CCC(=O)O)C(=O)O,val,12,1,1,427899
neg,NEG-C015531,N[C@@H](CSCCCO)C(=O)O,val,9,1,1,429095
neg,NEG-C015545,N[C@@H](Cc1cnc[nH]1)C(=O)O,val,14,1,1,430998
neg,NEG-C015548,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F,val,3,1,1,552949
neg,NEG-C015562,N[C@](CCCCB(O)O)(CCN1CCCCC1)C(=O)O,val,3,1,1,508581
neg,NEG-C015576,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,val,8,1,1,485617
neg,NEG-C015579,Nc1c(C(=O)Nc2ccc(F)c(F)c2)sc2nc(-c3ccncc3)ccc12,val,3,1,1,238694
neg,NEG-C015580,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,val,5,1,1,537288
neg,NEG-C015588,Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O,val,16,1,1,274823
neg,NEG-C015593,Nc1cc(C(F)(F)F)ccc1Sc1ccccc1C(=O)O,val,8,1,1,55450
neg,NEG-C015596,Nc1cc(F)ccc1NC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1,val,5,1,1,306756
neg,NEG-C015600,Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,val,13,1,2,202963
neg,NEG-C015602,Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nc(N3CCNCC3)ccc2c1,val,5,1,1,364992
neg,NEG-C015628,Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1,val,5,1,1,200555
neg,NEG-C015630,Nc1ccccc1-c1nc2ccccc2[nH]1,val,2,1,1,37129
neg,NEG-C015634,Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1,val,10,1,1,349424
neg,NEG-C015635,Nc1ccccc1S(=O)(=O)O,val,5,1,1,430295
neg,NEG-C015636,Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1,val,13,1,1,436106
neg,NEG-C015640,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1,val,8,1,1,442525
neg,NEG-C015644,Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)ccc12,val,5,1,1,239924
neg,NEG-C015646,Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1,val,5,1,1,7541
neg,NEG-C015652,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,val,7,1,1,290906
neg,NEG-C015658,Nc1nc(=O)c2nc([C@H](O)[C@H](O)CO)cnc2[nH]1,val,5,1,1,440250
neg,NEG-C015661,Nc1nc(=O)c2ncn(COCCO)c2[nH]1,val,13,1,1,558239
neg,NEG-C015664,Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,val,8,1,1,4782
neg,NEG-C015671,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,val,5,1,1,542627
neg,NEG-C015676,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,val,9,1,1,2522
neg,NEG-C015678,Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1,val,5,1,1,201002
neg,NEG-C015684,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,val,5,1,1,456155
neg,NEG-C015689,Nc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)n[nH]1,val,13,1,2,8804
neg,NEG-C015695,Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12,val,13,1,1,374035
neg,NEG-C015705,Nc1nccc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)n1,val,6,1,1,328065
neg,NEG-C015709,Nc1ncn(Cc2ccccc2)c2nc(SCCO)nc1-2,val,2,1,1,64573
neg,NEG-C015716,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O,val,13,1,2,515043
neg,NEG-C015717,Nc1ncnc2c1ncn2CCC(=O)NC1COc2ccccc2C1,val,8,1,1,173303
neg,NEG-C015723,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,val,5,1,1,5069
neg,NEG-C015726,Nc1ncnc2n[nH]c(Nc3ccc(F)cc3)c12,val,5,1,1,20744
neg,NEG-C015734,Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1,val,3,1,1,427220
neg,NEG-C015736,Nc1nonc1C(=Nc1ccc(F)c(Cl)c1)NO,val,5,1,1,444486
neg,NEG-C015750,O=C(/C=C/c1ccc(Cl)c(O)c1)OCCc1ccc(F)cc1,val,8,1,1,521873
neg,NEG-C015754,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,val,8,1,1,467680
neg,NEG-C015757,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,val,4,1,1,523835
neg,NEG-C015764,O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccccc1,val,8,1,1,165802
neg,NEG-C015765,O=C(/C=C/c1ccc(O)c(O)c1)OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,232547
neg,NEG-C015775,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,val,13,1,1,136368
neg,NEG-C015784,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H](C(=O)O)OC(C(=O)O)=C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,val,8,1,1,373835
neg,NEG-C015799,O=C(/C=C/c1ccc(O)c2c1[C@H](C(=O)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)[C@@H](c1ccc(O)c(O)c1)O2)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O,val,12,1,2,415718
neg,NEG-C015803,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,val,5,1,1,534108
neg,NEG-C015808,O=C(/C=C/c1ccc(O)cc1)Nc1ccc(O)cc1C(=O)O,val,5,1,1,119699
neg,NEG-C015814,O=C(/C=C/c1ccc(O)cc1)OCC1OC(Oc2ccc3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2O)C(O)C(O)C1O,val,4,1,1,405391
neg,NEG-C015828,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)CC3=O)O[C@H](CO)[C@H]1O,val,7,1,1,405568
neg,NEG-C015831,O=C(/C=C/c1ccc(O)cc1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,val,8,1,1,369174
neg,NEG-C015844,O=C(/C=C/c1ccccc1)OC/C=C1\C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)c(O)c2)C1CC(=O)OCCc1ccc(O)c(O)c1,val,5,1,1,420028
neg,NEG-C015848,O=C(/C=C/c1ccccc1)O[C@@H]1[C@@H](CO)O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,val,5,1,1,324807
neg,NEG-C015849,O=C(/C=C/c1ccccc1)O[C@H]1C[C@](O)(C(=O)O)C[C@H](O)[C@H]1O,val,5,1,1,518558
neg,NEG-C015855,O=C(/C=C/c1ccccc1O)c1ccccc1,val,8,1,1,84520
neg,NEG-C015862,O=C(C1=C(O)C(=O)N(CCOCCO)C1c1ccccn1)c1cccs1,val,15,1,1,211034
neg,NEG-C015867,O=C(C1CCC(F)(F)CC1)N1CCCC1c1nc2ccc(Cl)cc2[nH]1,val,8,1,1,215968
neg,NEG-C015883,O=C(CC(c1cccc2ccccc12)n1cccc1)NCCS(=O)(=O)N1CCSCC1,val,5,1,1,356822
neg,NEG-C015898,O=C(CC1(O)C(=O)Nc2ccccc21)CC1(O)C(=O)Nc2ccccc21,val,15,1,1,241791
neg,NEG-C015902,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,val,8,1,1,485041
neg,NEG-C015915,O=C(CC1CCCCC1)NCC(O)c1ccc(C(F)(F)F)cc1,val,5,1,1,186166
neg,NEG-C015929,O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1ccc(OC(F)F)cc1,val,5,1,1,304039
neg,NEG-C015937,O=C(CCC(=O)N1CCCC1c1nc2ccccc2s1)NCCc1c[nH]c2ccccc12,val,5,1,1,377297
neg,NEG-C015951,O=C(CCC1CCCC1)Nc1nc2ccc(Cl)cc2s1,val,1,1,1,95194
neg,NEG-C015960,O=C(CCC1CCNC1)Nc1ccc(-n2cccn2)cc1,val,8,1,1,143213
neg,NEG-C015962,O=C(CCC1CCNC1)Nc1ccc2nc(C3CC3)sc2c1,val,3,1,1,184046
neg,NEG-C015970,O=C(CCCCCCC(=O)NO)NO,val,5,1,1,436396
neg,NEG-C015971,O=C(CCCCCCC(=O)Nc1ccc(CNC(=O)OCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)cc1)NO,val,7,1,1,413561
neg,NEG-C015973,O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO,val,8,1,1,419998
neg,NEG-C015974,O=C(CCCCCCC(=O)Nc1ccccc1)NO,val,16,1,1,511136
neg,NEG-C015976,O=C(CCCCCCCC(=O)NCCO)NCCO,val,5,1,1,53904
neg,NEG-C015988,O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,val,8,1,1,479971
neg,NEG-C015990,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,val,4,1,1,545170
neg,NEG-C016011,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,val,4,1,1,484399
neg,NEG-C016013,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,val,8,1,1,486877
neg,NEG-C016014,O=C(CCCn1cccc1)Nc1nc(-c2cc3c(cc2Cl)NC(=O)C3)cs1,val,5,1,1,243003
neg,NEG-C016020,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc(C(F)(F)F)cc1,val,8,1,1,201677
neg,NEG-C016027,O=C(CCNC(=O)C1CC(=O)N(Cc2ccccc2)C1)NCc1cccnc1,val,5,1,1,318342
neg,NEG-C016039,O=C(CCOc1ccccc1F)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,val,6,1,1,223931
neg,NEG-C016052,O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,val,5,1,1,311732
neg,NEG-C016058,O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,370455
neg,NEG-C016059,O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,381263
neg,NEG-C016062,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](COC(=O)/C=C/c2ccc(O)cc2)[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,413907
neg,NEG-C016070,O=C(CCc1ccc2[nH]ccc2c1)NCc1ccc(F)c(Cl)c1,val,8,1,1,202923
neg,NEG-C016071,O=C(CCc1ccc2c(c1)CCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,val,5,1,1,334172
neg,NEG-C016081,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,val,5,1,1,475469
neg,NEG-C016083,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,val,8,1,1,478910
neg,NEG-C016086,O=C(CCc1ccccc1)NNC(=O)c1ccccc1Br,val,5,1,1,122312
neg,NEG-C016100,O=C(CCc1cnc[nH]1)N1CCC(O)(Cc2ccccc2F)CC1,val,5,1,1,223821
neg,NEG-C016110,O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1cccc(Cl)c1,val,5,1,1,158705
neg,NEG-C016151,O=C(CN1C(=O)NC2(CCSC2)C1=O)NCc1ccccc1,val,16,1,1,96685
neg,NEG-C016152,O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1,val,4,1,1,240212
neg,NEG-C016155,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2,val,5,1,1,156956
neg,NEG-C016157,O=C(CN1CCC(Cn2ccnn2)CC1)NC(c1ccccc1)c1nccs1,val,4,1,1,293719
neg,NEG-C016158,O=C(CN1CCC(Nc2cc(C(F)(F)F)ncn2)CC1)N1CCCCCC1,val,6,1,1,234594
neg,NEG-C016166,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O)Nc1ccccc1F,val,8,1,1,333301
neg,NEG-C016170,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1,val,5,1,1,552469
neg,NEG-C016174,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,val,8,1,1,507221
neg,NEG-C016183,O=C(CN1CCn2nc(C3CC3)cc2C1)NCc1cc(F)cc(F)c1,val,5,1,1,216438
neg,NEG-C016184,O=C(CN1CN(c2ccccc2)c2ncccc2S1(=O)=O)Nc1ccccc1Cl,val,5,1,1,276217
neg,NEG-C016187,O=C(CNC(=O)C1CC1)Nc1ccc(-n2cnc3ccccc32)cc1,val,8,1,1,246936
neg,NEG-C016195,O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccoc1,val,8,1,1,57370
neg,NEG-C016200,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccccc2)C1,val,8,1,1,312509
neg,NEG-C016212,O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(Cl)s1,val,8,1,1,158860
neg,NEG-C016213,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1,val,8,1,1,461964
neg,NEG-C016221,O=C(COC(=O)c1cccnc1)Nc1ccc2ccccc2c1,val,8,1,1,200303
neg,NEG-C016223,O=C(COC1CCCCC1)N1CCc2[nH]cnc2C1c1cccnc1,val,8,1,1,264942
neg,NEG-C016226,O=C(COCc1ccccc1)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,val,8,1,1,227993
neg,NEG-C016230,O=C(COc1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O,val,8,1,1,242938
neg,NEG-C016242,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)OCO2,val,8,1,1,82118
neg,NEG-C016243,O=C(COc1ccc(Cl)cc1Cl)Nc1cccc(N2CCCCC2=O)c1,val,4,1,1,244653
neg,NEG-C016245,O=C(COc1ccc(F)c(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,val,7,1,1,348071
neg,NEG-C016249,O=C(COc1ccc(F)cc1)NCC(c1ccccc1)c1c[nH]c2ccccc12,val,5,1,1,362875
neg,NEG-C016274,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,val,8,1,1,542724
neg,NEG-C016277,O=C(COc1ccccc1)NNC(=O)c1ccccc1C(=O)O,val,5,1,1,121283
neg,NEG-C016301,O=C(CS(=O)(=O)c1ccc(F)cc1)Nc1ccc(F)cc1F,val,8,1,1,55468
neg,NEG-C016302,O=C(CS(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O,val,5,1,1,157086
neg,NEG-C016311,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1,val,8,1,1,122588
neg,NEG-C016315,O=C(CSc1c[nH]c2ccccc12)N1CCSC(c2ccco2)CC1,val,5,1,1,252438
neg,NEG-C016322,O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nn3cnnc3s2)cc1,val,8,1,1,156549
neg,NEG-C016331,O=C(CSc1ccccc1)Nc1ccc2scnc2c1,val,4,1,1,84244
neg,NEG-C016332,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,val,5,1,1,508808
neg,NEG-C016345,O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)c1ccccc1,val,5,1,1,81019
neg,NEG-C016351,O=C(CSc1nc2ccccc2[nH]1)c1ccc(Br)cc1,val,8,1,1,82006
neg,NEG-C016356,O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(Cl)c1,val,8,1,1,158847
neg,NEG-C016357,O=C(CSc1ncc(CO)n1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1,val,8,1,1,242503
neg,NEG-C016364,O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc(Br)cc1,val,8,1,1,116095
neg,NEG-C016366,O=C(CSc1nnc(-c2ccco2)o1)Nc1ccc(I)cc1,val,8,1,1,55581
neg,NEG-C016368,O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1ccc(F)cc1,val,8,1,1,362952
neg,NEG-C016371,O=C(C[C@@H]1C(C(=O)O)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C1=C\CO)OCCc1ccc(O)c(O)c1,val,5,1,1,370686
neg,NEG-C016375,O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,val,10,1,1,129264
neg,NEG-C016380,O=C(Cc1c(F)cccc1Cl)Nn1nnnc1Nc1ccccc1,val,5,1,1,83174
neg,NEG-C016385,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,val,4,1,1,472966
neg,NEG-C016394,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,val,8,1,1,474806
neg,NEG-C016400,O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Br)c1,val,5,1,1,119716
neg,NEG-C016408,O=C(Cc1ccc(Br)cc1)NC1CCN(c2cnsn2)CC1,val,5,1,1,94897
neg,NEG-C016409,O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(Cl)cn1,val,5,1,1,35615
neg,NEG-C016415,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,val,8,1,1,528422
neg,NEG-C016439,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,val,8,1,1,523645
neg,NEG-C016445,O=C(Cc1ccc2c(c1)OCO2)N1CC(Nc2ccncn2)C1,val,16,1,2,128207
neg,NEG-C016446,O=C(Cc1ccc2c(c1)OCO2)Nc1cnn(C2CCOC2)c1,val,5,1,1,131272
neg,NEG-C016453,O=C(Cc1cccc(Cl)c1)N1CCCC(c2nn[nH]n2)C1,val,8,1,1,65386
neg,NEG-C016459,O=C(Cc1cccc(F)c1)Nc1cc(-c2cccs2)no1,val,16,1,2,82570
neg,NEG-C016500,O=C(Cc1cccs1)NCc1cccc(-n2ccc(C(=O)O)n2)c1,val,5,1,1,162349
neg,NEG-C016503,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,val,5,1,1,456283
neg,NEG-C016506,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,val,5,1,1,513112
neg,NEG-C016522,O=C(Cc1csc(-c2ncccn2)n1)NCc1ccc2c(c1)CC(=O)N2,val,5,1,1,202426
neg,NEG-C016524,O=C(Cc1csc(C2CC2)n1)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O,val,5,1,1,142492
neg,NEG-C016526,O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1ccc(Cl)c(Cl)c1,val,8,1,1,85062
neg,NEG-C016536,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc[nH]c1=O,val,5,1,1,84344
neg,NEG-C016541,O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccccc1,val,5,1,1,305668
neg,NEG-C016544,O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1,val,5,1,1,477879
neg,NEG-C016553,O=C(Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2sccc21)c1ccc(F)cc1,val,5,1,1,302588
neg,NEG-C016557,O=C(Cn1c(=O)oc2cc([N+](=O)[O-])ccc21)N1CCc2ccc(F)cc21,val,5,1,1,156784
neg,NEG-C016573,O=C(Cn1cc(-c2nc(C3CC3)no2)ccc1=O)NCc1ccc(F)cc1F,val,8,1,1,241189
neg,NEG-C016578,O=C(Cn1ccc(=O)c2ccccc21)NCC1(N2CCOCC2)CCCCC1,val,5,1,1,344265
neg,NEG-C016581,O=C(Cn1ccc2ccc(Cl)cc21)N[C@@H](Cc1ccccc1)C(=O)O,val,5,1,1,242837
neg,NEG-C016589,O=C(Cn1cccc(-c2nc(-c3ccccc3Cl)no2)c1=O)c1ccc(F)cc1,val,7,1,1,302522
neg,NEG-C016608,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,val,5,1,1,305760
neg,NEG-C016618,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,val,8,1,1,532743
neg,NEG-C016621,O=C(Cn1nc(C(=O)N2CCOCC2)cc1C1CC1)Nc1cccc(C(F)(F)F)c1,val,8,1,1,284262
neg,NEG-C016628,O=C(Cn1nc(C2CC2)ccc1=O)Nc1cccc2ncccc12,val,5,1,1,204611
neg,NEG-C016641,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,val,8,1,1,513436
neg,NEG-C016642,O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ccc(-c2ccccc2)cn1,val,5,1,1,383351
neg,NEG-C016643,O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1,val,8,1,1,275312
neg,NEG-C016646,O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,val,5,1,1,204887
neg,NEG-C016652,O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1O,val,8,1,1,200277
neg,NEG-C016668,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,val,10,1,1,450941
neg,NEG-C016677,O=C(N/N=C/c1cccnc1)c1[nH]nc2c1CCc1ccccc1-2,val,8,1,1,202292
neg,NEG-C016680,O=C(N/N=C/c1ccncc1)c1ccccc1Br,val,8,1,1,35656
neg,NEG-C016682,O=C(N/N=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1cccs1,val,5,1,1,82457
neg,NEG-C016683,O=C(N/N=C/c1cn[nH]c1-c1ccc(F)cc1)c1ccncc1,val,8,1,1,117425
neg,NEG-C016697,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,val,8,1,1,457246
neg,NEG-C016698,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,val,5,1,1,482520
neg,NEG-C016700,O=C(NC(=S)NC1=NN(c2ccccc2)CC1)c1ccccc1,val,5,1,1,165412
neg,NEG-C016717,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2,val,8,1,1,472751
neg,NEG-C016721,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,val,5,1,1,551415
neg,NEG-C016725,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1,val,8,1,1,482117
neg,NEG-C016730,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,val,5,1,1,472989
neg,NEG-C016732,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCS(=O)(=O)C1,val,8,1,1,135246
neg,NEG-C016735,O=C(NC(Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1)c1ccccc1,val,8,1,1,362424
neg,NEG-C016743,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,val,8,1,1,510029
neg,NEG-C016744,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccccn2)n[nH]1,val,5,1,1,362552
neg,NEG-C016745,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccco2)[nH]n1,val,5,1,1,348705
neg,NEG-C016750,O=C(NC(c1ccccc1)C(F)F)N1CCn2nc(C3CC3)cc2C1,val,5,1,1,216423
neg,NEG-C016754,O=C(NC(c1ccccc1)c1nn[nH]n1)c1ccn(-c2ccc(Cl)cc2Cl)n1,val,8,1,1,198665
neg,NEG-C016763,O=C(NC1(C(=O)O)CCC1)c1ccc2ccccc2c1,val,5,1,1,125067
neg,NEG-C016766,O=C(NC1(C(=O)O)CCCC1)c1cc(Cl)ccc1F,val,8,1,1,39432
neg,NEG-C016783,O=C(NC1(CO)CCOCC1)c1cccc(N2CCCC2=O)c1,val,5,1,1,187050
neg,NEG-C016788,O=C(NC1=CC(=O)[C@H]2O[C@H]2[C@H]1O)c1ccccc1O,val,5,1,1,37569
neg,NEG-C016794,O=C(NC1CC(Cn2cccn2)C1)c1ccc(Oc2cccnc2)cc1,val,5,1,1,282992
neg,NEG-C016796,O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1,val,5,1,1,378200
neg,NEG-C016802,O=C(NC1CC1)C1CCCN1C(=O)c1cccc(C(F)(F)F)c1,val,5,1,1,130213
neg,NEG-C016803,O=C(NC1CC1)c1cc2cc(Br)ccc2[nH]1,val,8,1,1,22115
neg,NEG-C016809,O=C(NC1CCC(F)(F)CC1)N1CCCS(=O)(=O)CC1,val,8,1,1,32484
neg,NEG-C016814,O=C(NC1CCC12CCOCC2)c1cccc(OC(F)(F)F)c1,val,8,1,1,134112
neg,NEG-C016817,O=C(NC1CCCCC1)c1cc(NC(=O)C2CC2)ccc1Cl,val,6,1,1,182082
neg,NEG-C016818,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1,val,6,1,1,112602
neg,NEG-C016826,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,val,5,1,1,545315
neg,NEG-C016828,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1,val,8,1,1,547433
neg,NEG-C016835,O=C(NC1CCN(c2cc3c(nn2)CCCC3)CC1)c1cccc(C(F)(F)F)c1,val,5,1,1,315251
neg,NEG-C016836,O=C(NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)N1CC=C(c2c[nH]c3ncccc23)CC1,val,1,1,1,366338
neg,NEG-C016854,O=C(NC1CCc2c(Cl)cccc21)N1CCn2cnnc2C1,val,8,1,1,92267
neg,NEG-C016859,O=C(NC1CN(C2CCOCC2)C1)c1cccc(Br)c1,val,5,1,1,101771
neg,NEG-C016870,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,val,5,1,1,542570
neg,NEG-C016874,O=C(NC1[C@H]2CN(C(=O)c3coc(=O)[nH]3)C[C@@H]12)C1CC2CCC1O2,val,8,1,1,139469
neg,NEG-C016882,O=C(NCC(=O)N1CCCC1)c1cc(F)cc2n[nH]nc12,val,7,1,1,41768
neg,NEG-C016895,O=C(NCC(F)(F)F)c1ccccc1NC(=O)[C@@H]1C[C@H]1C(=O)O,val,8,1,1,59253
neg,NEG-C016904,O=C(NCC(O)c1ccc(-c2ccco2)cc1)C1CCOCC1,val,4,1,1,222904
neg,NEG-C016914,O=C(NCC(O)c1cccc2ccccc12)c1cccc(F)c1,val,8,1,1,241430
neg,NEG-C016916,O=C(NCC(O)c1cccs1)c1cccc(C(F)(F)F)c1,val,8,1,1,57789
neg,NEG-C016921,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccco1,val,5,1,1,305347
neg,NEG-C016925,O=C(NCC(c1ccco1)c1cccs1)c1ccc(Cl)s1,val,5,1,1,83478
neg,NEG-C016939,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,val,5,1,1,480188
neg,NEG-C016945,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,val,5,1,1,526897
neg,NEG-C016948,O=C(NCC1(N2CCOCC2)CCSCC1)c1ccc2ncsc2c1,val,5,1,1,227930
neg,NEG-C016953,O=C(NCC1(O)CCCc2sccc21)c1ccc(Cl)s1,val,8,1,1,60584
neg,NEG-C016968,O=C(NCC1(O)CSCCSC1)c1cc2ccccc2o1,val,8,1,1,97832
neg,NEG-C016973,O=C(NCC1(OCCO)CCSCC1)C1CCOCC1,val,10,1,1,79720
neg,NEG-C016977,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,val,1,1,1,469093
neg,NEG-C016988,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,val,5,1,1,472392
neg,NEG-C016994,O=C(NCC1CCCCC1(F)F)N1CCC(c2cnc[nH]2)CC1,val,5,1,1,152303
neg,NEG-C017000,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,val,7,1,1,513323
neg,NEG-C017006,O=C(NCC1CCCOC1)c1cnc2ccccc2c1C(F)(F)F,val,5,1,1,166505
neg,NEG-C017009,O=C(NCC1CCN(C2CCSC2)CC1)Nc1cccs1,val,6,1,1,112789
neg,NEG-C017010,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,val,8,1,1,450712
neg,NEG-C017022,O=C(NCC1COCCO1)c1cccc(Nc2nccs2)c1,val,5,1,1,96652
neg,NEG-C017025,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,val,5,1,1,509898
neg,NEG-C017027,O=C(NCCC(CCO)c1cccs1)c1cc2ccccc2o1,val,4,1,1,215487
neg,NEG-C017036,O=C(NCCC(O)c1ccco1)NCc1ccc(Cl)cc1,val,5,1,1,513583
neg,NEG-C017038,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,val,8,1,1,466318
neg,NEG-C017043,O=C(NCCC1(O)CCC1)Nc1cccc2c1CCO2,val,5,1,1,105745
neg,NEG-C017067,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,val,5,1,1,538894
neg,NEG-C017068,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,val,5,1,1,479131
neg,NEG-C017070,O=C(NCCCn1ccnc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12,val,2,1,1,275041
neg,NEG-C017080,O=C(NCCN1CCN(C(=O)C(F)(F)F)CC1)c1nc(=O)c2ccccc2[nH]1,val,5,1,1,170843
neg,NEG-C017087,O=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)c1ccoc1,val,5,1,1,122560
neg,NEG-C017097,O=C(NCCNC(=O)c1cnccn1)c1ccc2ccccc2c1,val,8,1,1,204624
neg,NEG-C017099,O=C(NCCNc1cc(-n2cccc2)ncn1)C1CCCO1,val,16,1,1,103827
neg,NEG-C017102,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,val,13,1,2,520677
neg,NEG-C017108,O=C(NCCOc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(F)(F)F,val,8,1,1,348430
neg,NEG-C017111,O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1,val,4,1,1,83154
neg,NEG-C017113,O=C(NCCc1c(C(F)(F)F)[nH]c2ccccc12)[C@H]1CSCN1,val,8,1,1,92651
neg,NEG-C017127,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccn2)nc2ccccc12,val,5,1,1,373694
neg,NEG-C017136,O=C(NCCc1ccc(F)cc1)c1ccc2nnc(C3CC3)n2n1,val,8,1,1,164348
neg,NEG-C017141,O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2ccccc2s1,val,8,1,1,313280
neg,NEG-C017145,O=C(NCCc1cccc(F)c1F)c1cc(=O)[nH]c2c1CCCC2,val,7,1,1,209206
neg,NEG-C017159,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,val,8,1,1,510073
neg,NEG-C017163,O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)n1cnnn1,val,5,1,1,208121
neg,NEG-C017177,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,val,8,1,1,466975
neg,NEG-C017182,O=C(NCCn1ccnc1)N1CCCC(CO)C1,val,4,1,1,32547
neg,NEG-C017190,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,val,5,1,1,477784
neg,NEG-C017194,O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)c1ccsc1,val,8,1,1,61027
neg,NEG-C017196,O=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1cc2ccccc2o1,val,1,1,1,348039
neg,NEG-C017197,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,val,2,1,1,549604
neg,NEG-C017199,O=C(NCCn1nnc2ccccc2c1=O)c1c[nH]c2ccccc12,val,8,1,1,202378
neg,NEG-C017211,O=C(NCc1[nH]nc2ccccc12)c1ccc(Br)o1,val,5,1,1,35682
neg,NEG-C017220,O=C(NCc1ccc(-c2ccco2)nc1)c1cccc(C(F)(F)F)c1,val,8,1,1,198944
neg,NEG-C017221,O=C(NCc1ccc(-c2ccoc2)nc1)c1c[nH]c2ccccc12,val,8,1,1,240247
neg,NEG-C017235,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,val,8,1,1,544450
neg,NEG-C017237,O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2nnc3ccccn23)CC1,val,4,1,1,248118
neg,NEG-C017240,O=C(NCc1ccc(F)cc1)C1CCN(C(=O)C2(O)CCCC2)CC1,val,5,1,1,266568
neg,NEG-C017264,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc3c(Cl)cccn23)C1,val,3,1,1,281536
neg,NEG-C017280,O=C(NCc1ccccc1)Nc1c(-c2ccccc2)nc2ccccn12,val,6,1,1,305578
neg,NEG-C017282,O=C(NCc1ccccc1)c1c[nH]c2ncccc12,val,5,1,1,86005
neg,NEG-C017286,O=C(NCc1ccccc1)c1cnnc(-c2ccccc2)c1,val,8,1,1,201993
neg,NEG-C017295,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,val,5,1,1,506780
neg,NEG-C017300,O=C(NCc1cccnc1)c1c[nH]c2ccc(Cl)cc2c1=O,val,6,1,1,117009
neg,NEG-C017304,O=C(NCc1cccnc1-n1ccnc1)Nc1cccc(C(=O)NC2CC2)c1,val,5,1,1,283597
neg,NEG-C017308,O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2,val,4,1,1,303248
neg,NEG-C017315,O=C(NCc1cccs1)NCc1cccnc1-c1cccnc1,val,5,1,1,165399
neg,NEG-C017343,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1,val,8,1,1,478747
neg,NEG-C017348,O=C(NCc1nc2ccccc2n1CC(=O)N1CCCCC1)c1ccco1,val,5,1,1,287787
neg,NEG-C017352,O=C(NCc1nccnc1-c1ccsc1)Nc1ccc(C(F)(F)F)cc1,val,8,1,1,157852
neg,NEG-C017362,O=C(NCc1nnnn1-c1ccc(F)cc1)NC1CCCCC1,val,8,1,1,102550
neg,NEG-C017366,O=C(NCc1nnnn1C1CCCCC1)c1ccccc1Cl,val,8,1,1,98483
neg,NEG-C017388,O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1,val,8,1,1,274752
neg,NEG-C017395,O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1,val,8,1,1,251486
neg,NEG-C017402,O=C(NO)c1cnc(NC2(c3cccc(F)c3)CCCCC2)nc1,val,5,1,1,174931
neg,NEG-C017406,O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,val,8,1,1,158612
neg,NEG-C017417,O=C(NS(=O)(=O)C1CCCCC1)c1cn(CC2CC2)nn1,val,5,1,1,51603
neg,NEG-C017423,O=C(NS(=O)(=O)CC1CCCCO1)c1ccc(Cl)o1,val,4,1,1,15555
neg,NEG-C017435,O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1,val,5,1,1,530871
neg,NEG-C017440,O=C(NS(=O)(=O)c1ccsc1)C1CCCC(F)(F)C1,val,5,1,1,14236
neg,NEG-C017448,O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1,val,8,1,1,378277
neg,NEG-C017453,O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1,val,8,1,1,378238
neg,NEG-C017465,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1ccc(C2CCC2)nc1,val,5,1,1,264931
neg,NEG-C017473,O=C(N[C@@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1,val,8,1,1,398008
neg,NEG-C017481,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,val,4,1,1,554794
neg,NEG-C017486,O=C(N[C@H]1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H](Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12,val,5,1,1,408161
neg,NEG-C017489,O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1,val,3,1,1,129650
neg,NEG-C017491,O=C(N[C@H]1CS[C@@H](C(=O)O)C1)C1CCN(C(=O)N2CCCC2)CC1,val,8,1,1,153620
neg,NEG-C017506,O=C(Nc1cc(-c2ccsc2)no1)c1ccc(F)c(F)c1,val,16,1,2,80216
neg,NEG-C017514,O=C(Nc1cc(C(F)(F)F)ncn1)N1CCN(C2CCC2)CC1,val,5,1,1,71180
neg,NEG-C017518,O=C(Nc1cc(C2CCCC2)[nH]n1)C1CC(=O)N(c2ccccc2)C1,val,8,1,1,259863
neg,NEG-C017522,O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,val,6,1,1,508624
neg,NEG-C017527,O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1,val,5,1,1,156008
neg,NEG-C017529,O=C(Nc1cc(Cl)ccc1Cl)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2,val,5,1,1,166020
neg,NEG-C017530,O=C(Nc1cc(Cl)ccc1O)Nc1cc(C(F)(F)F)ccc1Cl,val,5,1,1,80420
neg,NEG-C017534,O=C(Nc1cc(F)cc(F)c1)N1CCN(c2ncccc2F)CC1,val,8,1,1,123231
neg,NEG-C017553,O=C(Nc1ccc(-n2ccnc2)cc1)c1ccc(-n2cnnc2)cc1,val,8,1,1,200962
neg,NEG-C017557,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F,val,8,1,1,198045
neg,NEG-C017563,O=C(Nc1ccc(Br)cc1)c1ccc(Br)c(S(=O)(=O)NCc2ccccc2)c1,val,4,1,1,275014
neg,NEG-C017566,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,val,5,1,1,540503
neg,NEG-C017583,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,val,8,1,1,478893
neg,NEG-C017592,O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2c(c1)OCO2,val,5,1,1,81062
neg,NEG-C017601,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl,val,5,1,1,165997
neg,NEG-C017606,O=C(Nc1ccc(Cl)cc1)NC1(C(=O)O)CC1,val,8,1,1,11227
neg,NEG-C017624,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cccc1,val,5,1,1,203055
neg,NEG-C017626,O=C(Nc1ccc(Cl)nc1)C(Cc1ccccc1)n1cccc1,val,8,1,1,203073
neg,NEG-C017629,O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(Br)o1,val,6,1,1,55970
neg,NEG-C017630,O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1,val,7,1,1,115651
neg,NEG-C017632,O=C(Nc1ccc(F)c(F)c1)C1(c2cccs2)CCCC1,val,6,1,1,123040
neg,NEG-C017634,O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2,val,5,1,1,174382
neg,NEG-C017636,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,val,8,1,1,472442
neg,NEG-C017642,O=C(Nc1ccc(F)cc1F)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,val,8,1,1,347530
neg,NEG-C017648,O=C(Nc1ccc(I)cc1)c1cccs1,val,8,1,1,20161
neg,NEG-C017653,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,val,8,1,1,528622
neg,NEG-C017660,O=C(Nc1ccc(Nc2ccccc2)cc1)NC1CCCCC1,val,1,1,1,261750
neg,NEG-C017666,O=C(Nc1ccc(OC(F)F)cc1)C1CCCC1,val,8,1,1,43043
neg,NEG-C017670,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccs1,val,1,1,1,132587
neg,NEG-C017671,O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(n2cnnn2)CCCCC1,val,5,1,1,325953
neg,NEG-C017679,O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC1,val,8,1,1,127265
neg,NEG-C017685,O=C(Nc1ccc(SCCN2CCCC2)nn1)c1cccc(F)c1,val,5,1,1,175088
neg,NEG-C017686,O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,val,16,1,1,453001
neg,NEG-C017706,O=C(Nc1ccc2c(c1)COC2=O)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1,val,5,1,1,198179
neg,NEG-C017729,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,val,5,1,1,537079
neg,NEG-C017730,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1,val,8,1,1,486241
neg,NEG-C017736,O=C(Nc1ccc2nsnc2c1)c1coc2ccccc2c1=O,val,8,1,1,155582
neg,NEG-C017753,O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,val,8,1,1,254670
neg,NEG-C017767,O=C(Nc1cccc(Cl)c1)N1CC(n2cnc3ccccc32)C1,val,5,1,1,161358
neg,NEG-C017768,O=C(Nc1cccc(Cl)c1)N1CCC(c2ccsc2)C1,val,5,1,1,89388
neg,NEG-C017770,O=C(Nc1cccc(Cl)c1)NC1(c2nn[nH]n2)CCC1,val,5,1,1,25123
neg,NEG-C017778,O=C(Nc1cccc(Cn2ccnc2)c1)N1C2CCC1CC2,val,5,1,1,180692
neg,NEG-C017780,O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCCC(c2cc3ccccc3[nH]2)C1,val,5,1,1,391756
neg,NEG-C017785,O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(C(F)(F)F)cc1,val,7,1,1,201637
neg,NEG-C017786,O=C(Nc1cccc(N2CCCCC2=O)c1)Nc1ccccc1Cl,val,8,1,1,208863
neg,NEG-C017788,O=C(Nc1cccc(N2CCCS2(=O)=O)c1)c1ccc(Br)o1,val,5,1,1,58595
neg,NEG-C017793,O=C(Nc1cccc(NCc2ccncc2)c1)c1ccccc1Cl,val,5,1,1,240902
neg,NEG-C017800,O=C(Nc1cccc(OCc2cn3ccccc3n2)c1)C1CCCC1,val,5,1,1,284781
neg,NEG-C017802,O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,val,8,1,1,256575
neg,NEG-C017826,O=C(Nc1ccccc1)c1ccc(Cl)c(NC(=O)C2CCCC2)c1,val,6,1,1,248222
neg,NEG-C017832,O=C(Nc1ccccc1)c1cccc(C(=O)Nc2ccc3nncn3c2)c1,val,8,1,1,274908
neg,NEG-C017845,O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cccs1,val,8,1,1,159675
neg,NEG-C017857,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1,val,8,1,1,462078
neg,NEG-C017862,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,val,8,1,1,540527
neg,NEG-C017863,O=C(Nc1ccccc1NC(=O)c1cccnc1)c1cccnc1,val,8,1,1,200606
neg,NEG-C017865,O=C(Nc1ccccc1NC(=O)c1ccncc1)c1ccncc1,val,8,1,1,200572
neg,NEG-C017866,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1,val,8,1,1,521739
neg,NEG-C017872,O=C(Nc1cccn2nnnc12)c1cc2ccccc2c(=O)s1,val,4,1,1,115688
neg,NEG-C017873,O=C(Nc1cccnc1)C1CC(c2ccc(F)cc2)=NO1,val,5,1,1,83710
neg,NEG-C017874,O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,val,8,1,1,364412
neg,NEG-C017879,O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1,val,5,1,1,155821
neg,NEG-C017883,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,val,8,1,1,175907
neg,NEG-C017884,O=C(Nc1cccnc1)c1cccs1,val,5,1,1,8544
neg,NEG-C017906,O=C(Nc1ccncc1)N1CCCCC1c1ccccc1,val,5,1,1,175173
neg,NEG-C017921,O=C(Nc1cnc(-c2cccc(Cl)c2)nc1)C1CCCC1,val,6,1,1,125452
neg,NEG-C017923,O=C(Nc1cnc(-c2ccccc2)nc1)c1ccc(Br)o1,val,8,1,1,80887
neg,NEG-C017934,O=C(Nc1cnc2c(c1)COCC2)c1cccc(C2CCOC2)c1,val,5,1,1,252503
neg,NEG-C017948,O=C(Nc1cnn(CC(F)(F)F)c1)N[C@H]1c2ccccc2C[C@H]1O,val,8,1,1,89904
neg,NEG-C017952,O=C(Nc1cnn(CC2CCOCC2)c1)c1ccc2c(c1)OCO2,val,4,1,1,176419
neg,NEG-C017956,O=C(Nc1cnn(Cc2ccncc2)c1)C1CC12CCOC2,val,5,1,1,462619
neg,NEG-C017958,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F,val,8,1,1,517567
neg,NEG-C017962,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1,val,10,1,1,403129
neg,NEG-C017963,O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccco1,val,6,1,1,80376
neg,NEG-C017967,O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1ccn(C(F)F)n1,val,8,1,1,54318
neg,NEG-C017969,O=C(Nc1nc(-c2ccc(O)c(O)c2)c(-c2ccccc2)s1)c1ccc(O)c(O)c1,val,5,1,1,328381
neg,NEG-C017975,O=C(Nc1nc(-c2ccccc2)ns1)c1ccccc1Cl,val,8,1,1,81037
neg,NEG-C017983,O=C(Nc1nc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1)c1ccco1,val,6,1,1,279261
neg,NEG-C017985,O=C(Nc1nc(CCC(=O)N2CCN(c3ccccc3)CC2)cs1)c1ccc(F)cc1,val,4,1,1,352176
neg,NEG-C017997,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,val,6,1,1,521476
neg,NEG-C018001,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1,val,8,1,1,477517
neg,NEG-C018002,O=C(Nc1nc2ccccc2[nH]1)c1cccc(-n2cccc2)c1,val,2,1,1,200484
neg,NEG-C018010,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1,val,5,1,1,513302
neg,NEG-C018012,O=C(Nc1ncc(Cl)cc1Cl)c1oc(C2CC2)nc1C(F)F,val,5,1,1,54542
neg,NEG-C018018,O=C(Nc1nccs1)C1CC(=O)N(c2cccc(Cl)c2)C1,val,8,1,1,57280
neg,NEG-C018019,O=C(Nc1nccs1)c1c(O)c2cc(Cl)ccc2oc1=O,val,8,1,1,54039
neg,NEG-C018023,O=C(Nc1nccs1)c1ccc(OCCc2ccccc2)cc1,val,3,1,1,203955
neg,NEG-C018029,O=C(Nc1nnc(C(F)(F)F)s1)N1CCC(CO)CC1,val,8,1,1,3139
neg,NEG-C018030,O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Cl)cc1,val,5,1,1,92187
neg,NEG-C018032,O=C(Nc1nnc(C2CCOCC2)s1)N1Cc2ccccc2C1,val,3,1,1,135500
neg,NEG-C018033,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,val,16,1,1,467759
neg,NEG-C018038,O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2F)s1)c1ccc(Cl)cc1Cl,val,7,1,1,115719
neg,NEG-C018046,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,val,5,1,1,481855
neg,NEG-C018054,O=C(O)/C(=C/c1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1,val,5,1,1,198150
neg,NEG-C018070,O=C(O)/C=C/c1ccc(O)c(O)c1/C(=C\c1ccc(O)c(O)c1)C(=O)O,val,5,1,1,201110
neg,NEG-C018072,O=C(O)/C=C/c1ccc(O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,val,5,1,1,101753
neg,NEG-C018079,O=C(O)/C=C\C(=O)O,val,3,1,1,556780
neg,NEG-C018083,O=C(O)C(=O)Cc1ccccc1,val,4,1,1,445894
neg,NEG-C018090,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,val,8,1,1,454851
neg,NEG-C018092,O=C(O)C(Cc1c[nH]c2ccccc12)NCC1CCCCC1,val,8,1,1,230631
neg,NEG-C018097,O=C(O)C(Cc1ccccc1)CN(O)C(=O)Cc1ccccc1,val,8,1,1,215595
neg,NEG-C018105,O=C(O)C(F)(F)c1cccc(Cl)c1,val,6,1,1,502221
neg,NEG-C018113,O=C(O)C(O)=Cc1ccc(O)cc1,val,4,1,1,445936
neg,NEG-C018117,O=C(O)C(O)CC1CCCCC1,val,8,1,1,443221
neg,NEG-C018119,O=C(O)C(O)Cc1c(F)cccc1Cl,val,8,1,1,445031
neg,NEG-C018122,O=C(O)C(O)Cc1cccc(C(F)(F)F)c1,val,8,1,1,9047
neg,NEG-C018124,O=C(O)C(O)Cc1ccccc1,val,5,1,1,439750
neg,NEG-C018160,O=C(O)C1(NS(=O)(=O)c2ccc(Cl)s2)CCCC1,val,5,1,1,2447
neg,NEG-C018164,O=C(O)C1(O)CCCN(S(=O)(=O)c2ccccc2Cl)C1,val,8,1,1,26389
neg,NEG-C018168,O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,val,10,1,1,431831
neg,NEG-C018181,O=C(O)C1(c2cccc(C(F)(F)F)c2)CCOCC1,val,8,1,1,40067
neg,NEG-C018186,O=C(O)C1(c2ccccc2O)CC1,val,3,1,1,781
neg,NEG-C018194,O=C(O)C12CN(Cc3ccccc3)CC1(C(F)(F)F)C2,val,5,1,1,61157
neg,NEG-C018199,O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@]2(O)CO,val,5,1,1,149949
neg,NEG-C018220,O=C(O)C1C2CCCC2CN1S(=O)(=O)c1cccc(Cl)c1F,val,8,1,1,62929
neg,NEG-C018221,O=C(O)C1C2CS(=O)(=O)CC21,val,5,1,1,430828
neg,NEG-C018227,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,val,12,1,1,449244
neg,NEG-C018237,O=C(O)C1CC(=O)N(c2ccc(Cl)cc2)C1,val,8,1,1,10292
neg,NEG-C018242,O=C(O)C1CC(=O)N(c2ccc3c(c2)CCC3)C1,val,8,1,1,64787
neg,NEG-C018247,O=C(O)C1CC(=O)N(c2ccccc2Cl)C1,val,8,1,1,10309
neg,NEG-C018254,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,val,8,1,1,449353
neg,NEG-C018265,O=C(O)C1CC1C(=O)NC1CCc2c(Cl)cccc21,val,8,1,1,60607
neg,NEG-C018274,O=C(O)C1CC=CCC1C(=O)Nc1ccc(N2CCCC2=O)cc1,val,8,1,1,217877
neg,NEG-C018280,O=C(O)C1CCC(NC(=O)C2CC=CC2)C1,val,8,1,1,30821
neg,NEG-C018285,O=C(O)C1CCCC(C(=O)NCC2(CO)CC2)C1,val,8,1,1,52536
neg,NEG-C018296,O=C(O)C1CCCCN1C(=O)C1CCCO1,val,8,1,1,18342
neg,NEG-C018303,O=C(O)C1CCCCN1Cc1ccc(F)cc1,val,5,1,1,45267
neg,NEG-C018304,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,val,4,1,1,519111
neg,NEG-C018327,O=C(O)C1CCCN(C(=O)c2cnn(C(F)F)c2)C1,val,5,1,1,14200
neg,NEG-C018336,O=C(O)C1CCCN(c2ncnc3sccc23)C1,val,8,1,1,25505
neg,NEG-C018341,O=C(O)C1CCCN1C(=O)Nc1ccccc1,val,5,1,1,450073
neg,NEG-C018346,O=C(O)C1CCCN1C(=O)c1ccccc1O,val,8,1,1,449629
neg,NEG-C018348,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1,val,8,1,1,451449
neg,NEG-C018350,O=C(O)C1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,val,8,1,1,23676
neg,NEG-C018361,O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1,val,5,1,1,453926
neg,NEG-C018365,O=C(O)C1CCN(C(=O)c2cc(Cl)ccc2F)CC1,val,6,1,1,39408
neg,NEG-C018367,O=C(O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,val,7,1,1,41345
neg,NEG-C018369,O=C(O)C1CCN(C(=O)c2ccc(NC(=O)C3CCCOC3)cc2)CC1,val,8,1,1,264477
neg,NEG-C018370,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,val,5,1,1,523430
neg,NEG-C018395,O=C(O)C1CCN1S(=O)(=O)c1cc2ccccc2o1,val,5,1,1,449130
neg,NEG-C018415,O=C(O)C1CCn2cncc2C1,val,8,1,1,434858
neg,NEG-C018419,O=C(O)C1CN(C(=O)OCc2ccccc2)CCO1,val,8,1,1,44697
neg,NEG-C018422,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F,val,8,1,1,451240
neg,NEG-C018440,O=C(O)C1CSC(Cc2ccccc2F)C(=O)N1,val,8,1,1,23968
neg,NEG-C018443,O=C(O)C1Cc2cc(Cl)ccc2O1,val,8,1,1,559616
neg,NEG-C018445,O=C(O)C1Cc2ccc(OC(F)F)cc2O1,val,8,1,1,447552
neg,NEG-C018457,O=C(O)CC(CNC(=O)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,val,5,1,1,279195
neg,NEG-C018458,O=C(O)CC(CNC(=O)OCc1ccccc1)c1ccc(Cl)cc1,val,8,1,1,209128
neg,NEG-C018460,O=C(O)CC(NC(=O)C1CCCC1)c1ccccn1,val,8,1,1,71556
neg,NEG-C018464,O=C(O)CC(NC(=O)c1ccncc1)c1ccc(F)cc1F,val,8,1,1,83493
neg,NEG-C018476,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1,val,8,1,1,453936
neg,NEG-C018488,O=C(O)CC1CC(c2ccccc2)=NO1,val,5,1,1,12233
neg,NEG-C018489,O=C(O)CC1CCC(=O)N1,val,1,1,1,501016
neg,NEG-C018493,O=C(O)CC1CCC2(CC1)CCN(c1cc(OC(F)(F)F)ccc1Cl)CC2,val,2,1,1,261172
neg,NEG-C018494,O=C(O)CC1CCCC(=O)N1,val,5,1,1,431435
neg,NEG-C018498,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1,val,5,1,1,507740
neg,NEG-C018505,O=C(O)CC1CCCN1C(=O)Cc1ccsc1,val,5,1,1,28412
neg,NEG-C018508,O=C(O)CC1CCCS(=O)(=O)C1,val,8,1,1,431818
neg,NEG-C018513,O=C(O)CC1CCN(C(=O)CCc2ccsc2)CC1,val,5,1,1,74603
neg,NEG-C018514,O=C(O)CC1CCN(C(=O)Cc2cccs2)CC1,val,5,1,1,47717
neg,NEG-C018519,O=C(O)CC1CN(C(=O)c2cc3ccccc3[nH]2)CCO1,val,8,1,1,93637
neg,NEG-C018522,O=C(O)CC1COCCN1C(=O)C1OCCc2ccccc21,val,8,1,1,140949
neg,NEG-C018526,O=C(O)CC1COCCN1C(=O)c1cccs1,val,5,1,1,15165
neg,NEG-C018528,O=C(O)CC1COCCN1S(=O)(=O)c1ccccc1,val,5,1,1,450380
neg,NEG-C018531,O=C(O)CC1CSc2ccccc2O1,val,5,1,1,881
neg,NEG-C018533,O=C(O)CC1OCc2cc(Cl)ccc21,val,4,1,1,8951
neg,NEG-C018538,O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12,val,5,1,1,529308
neg,NEG-C018541,O=C(O)CCC(=O)Nc1ccc(Br)c2cccnc12,val,5,1,1,36363
neg,NEG-C018542,O=C(O)CCC(=O)Nc1ccc(Br)cn1,val,5,1,1,445940
neg,NEG-C018561,O=C(O)CCC1C(=O)Nc2ccccc21,val,5,1,1,12026
neg,NEG-C018578,O=C(O)CCCC(=O)C(=O)O,val,5,1,1,430833
neg,NEG-C018587,O=C(O)CCCCCCCC(=O)O,val,16,1,1,443229
neg,NEG-C018604,O=C(O)CCCCNC(=O)C1CCc2ncncc2C1,val,8,1,1,73626
neg,NEG-C018612,O=C(O)CCCN1CCOC(c2ccc(OC(F)F)cc2)C1,val,8,1,1,102203
neg,NEG-C018614,O=C(O)CCCNC(=O)c1ccc2c(c1)CCC(=O)N2,val,8,1,1,66648
neg,NEG-C018625,O=C(O)CCN(CC1CCCO1)C(=O)c1cnn2cccc(Cl)c12,val,5,1,1,133379
neg,NEG-C018635,O=C(O)CCN1c2ccccc2Sc2ccccc21,val,5,1,1,86350
neg,NEG-C018642,O=C(O)CCNC(=O)c1ccc2c(c1)OCC(=O)N2,val,5,1,1,24557
neg,NEG-C018650,O=C(O)CCSC(SCCc1ccccc1)c1ccc(/C=C/c2ccnc3cc(Cl)ccc23)cc1,val,5,1,1,401849
neg,NEG-C018660,O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12,val,5,1,1,450926
neg,NEG-C018673,O=C(O)CCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,8,1,1,514528
neg,NEG-C018681,O=C(O)CCc1nc2cc(C(F)(F)F)ccc2s1,val,8,1,1,19968
neg,NEG-C018688,O=C(O)CCn1c(=O)oc2ccccc21,val,8,1,1,9983
neg,NEG-C018694,O=C(O)CCn1ccc2cc(Cl)ccc21,val,5,1,1,10258
neg,NEG-C018699,O=C(O)CCn1ccnc1,val,4,1,1,430374
neg,NEG-C018709,O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O,val,8,1,1,337379
neg,NEG-C018711,O=C(O)CN(CC1CC1)C(=O)Cn1ccc(=O)[nH]c1=O,val,5,1,1,27915
neg,NEG-C018712,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,val,9,1,1,5330
neg,NEG-C018722,O=C(O)CN1C(=O)Cc2ccccc21,val,5,1,1,9786
neg,NEG-C018728,O=C(O)CN1CCC(c2ccccc2)NC1=O,val,4,1,1,449929
neg,NEG-C018732,O=C(O)CN1N=C(C(F)(F)F)CC1=O,val,8,1,1,429632
neg,NEG-C018738,O=C(O)CNC(=O)C1CCCC1,val,4,1,1,501652
neg,NEG-C018740,O=C(O)CNC(=O)C1CCOCC1,val,5,1,1,436016
neg,NEG-C018744,O=C(O)CNC(=O)CNC(=O)c1ccc(F)cc1,val,5,1,1,11531
neg,NEG-C018749,O=C(O)CNC(=O)NC1CCCCC1,val,8,1,1,559266
neg,NEG-C018753,O=C(O)CNC(=O)[C@@H]1CCCN1,val,6,1,1,431725
neg,NEG-C018754,O=C(O)CNC(=O)c1c(-c2ccccc2)oc2ccc(OCc3ccccc3)cc12,val,5,1,1,362110
neg,NEG-C018755,O=C(O)CNC(=O)c1c(=O)cc(CCc2ccccc2)n2[nH]cnc12,val,13,1,1,165317
neg,NEG-C018759,O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O,val,5,1,1,127753
neg,NEG-C018771,O=C(O)CNC(=O)c1cccc(F)c1,val,5,1,1,559959
neg,NEG-C018777,O=C(O)CNC(=O)c1cccnc1,val,13,1,1,438334
neg,NEG-C018789,O=C(O)CNc1cccc(F)c1,val,5,1,1,502298
neg,NEG-C018795,O=C(O)CNc1ncnc2ccccc12,val,5,1,1,9281
neg,NEG-C018796,O=C(O)CNc1ncnc2sc3c(c12)CCCC3,val,8,1,1,25497
neg,NEG-C018800,O=C(O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1,val,5,1,1,355531
neg,NEG-C018807,O=C(O)COc1ccc(Cl)cc1CO,val,5,1,1,446047
neg,NEG-C018824,O=C(O)CSc1nnc(-c2ccc(Cl)cc2)o1,val,5,1,1,6801
neg,NEG-C018831,O=C(O)C[C@@H](O)C(=O)O,val,5,1,1,424745
neg,NEG-C018832,O=C(O)C[C@@H]1C(=O)OC2[C@H]3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)O[C@@H]2[C@@H](OC(=O)c2cc(O)c(O)c4c2[C@H]1[C@H](O)C(=O)O4)[C@H](OC(=O)c1cc(O)c(O)c(O)c1)O3,val,5,1,1,419971
neg,NEG-C018837,O=C(O)C[C@@H]1COc2cc(O)ccc21,val,5,1,1,956
neg,NEG-C018849,O=C(O)C[C@H]1COc2cc(O)ccc21,val,5,1,1,951
neg,NEG-C018852,O=C(O)Cc1c(/C=C/C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)ccc(O)c1O,val,8,1,1,537827
neg,NEG-C018859,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,val,5,1,1,448698
neg,NEG-C018862,O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,val,3,1,1,80284
neg,NEG-C018865,O=C(O)Cc1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,72809
neg,NEG-C018867,O=C(O)Cc1ccc(=O)[nH]c1,val,3,1,1,433375
neg,NEG-C018868,O=C(O)Cc1ccc(C(F)(F)F)cc1,val,4,1,1,444585
neg,NEG-C018875,O=C(O)Cc1ccc(OCc2ccccc2)c(O)c1,val,5,1,1,88782
neg,NEG-C018886,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,val,32,1,1,56097
neg,NEG-C018887,O=C(O)Cc1ccccc1O,val,5,1,1,438539
neg,NEG-C018890,O=C(O)Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2ccccc12,val,5,1,1,344874
neg,NEG-C018898,O=C(O)Cc1csc(-c2cccc(C(F)(F)F)c2)n1,val,5,1,1,34622
neg,NEG-C018904,O=C(O)Cn1[nH]c2ccccc2c1=O,val,8,1,1,445696
neg,NEG-C018908,O=C(O)Cn1c(C(F)(F)F)nc2ccccc21,val,8,1,1,6832
neg,NEG-C018924,O=C(O)Cn1ccc(=O)c2ccccc21,val,5,1,1,21054
neg,NEG-C018948,O=C(O)Cn1nc(C(F)(F)F)c(Cl)c1C1CC1,val,8,1,1,445023
neg,NEG-C018950,O=C(O)Cn1nc(C(F)(F)F)c2c1CCCC2,val,8,1,1,1238
neg,NEG-C018958,O=C(O)Cn1nnnc1C1CC1,val,5,1,1,430796
neg,NEG-C018963,O=C(O)[C@@H](Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1,val,5,1,1,383895
neg,NEG-C018970,O=C(O)[C@@H]1CCC(=O)N1C(=O)OCc1ccccc1,val,5,1,1,40836
neg,NEG-C018974,O=C(O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1,val,5,1,1,45702
neg,NEG-C018983,O=C(O)[C@@H]1CNC(=O)N1C(=O)OCc1ccccc1,val,5,1,1,24567
neg,NEG-C018985,O=C(O)[C@@H]1C[C@@H]1c1nc(C(F)(F)F)no1,val,8,1,1,432459
neg,NEG-C019002,O=C(O)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O,val,5,1,1,239504
neg,NEG-C019018,O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,val,5,1,1,33811
neg,NEG-C019019,O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,val,8,1,1,432001
neg,NEG-C019027,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21,val,8,1,1,507590
neg,NEG-C019039,O=C(O)[C@H]1C[C@@H](O)CN1,val,5,1,1,427885
neg,NEG-C019043,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,val,5,1,1,428628
neg,NEG-C019052,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,val,16,1,1,305947
neg,NEG-C019053,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,val,13,1,1,305872
neg,NEG-C019055,O=C(O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,val,5,1,1,305942
neg,NEG-C019057,O=C(O)[C@H]1[C@@H](O)CCN1C(=O)OCc1ccccc1,val,8,1,1,44705
neg,NEG-C019075,O=C(O)c1c(F)cccc1-n1cccn1,val,5,1,1,6927
neg,NEG-C019079,O=C(O)c1c(O)cc(=O)n2c1CCC2,val,5,1,1,446636
neg,NEG-C019084,O=C(O)c1c[nH]c(=O)c2ccccc12,val,5,1,1,7326
neg,NEG-C019089,O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O,val,5,1,1,54352
neg,NEG-C019092,O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12,val,5,1,1,241059
neg,NEG-C019100,O=C(O)c1c[nH]c2cccnc12,val,8,1,1,437430
neg,NEG-C019106,O=C(O)c1c[nH]ncc1=O,val,8,1,1,427292
neg,NEG-C019109,O=C(O)c1cc(-c2cc(C(=O)O)c3ccccc3n2)nc2ccccc12,val,18,1,2,273528
neg,NEG-C019110,O=C(O)c1cc(-c2cc(F)ccc2F)no1,val,8,1,1,6213
neg,NEG-C019119,O=C(O)c1cc(-c2ccccc2)n[nH]1,val,5,1,1,8037
neg,NEG-C019126,O=C(O)c1cc(-c2ccccn2)ccc1Cl,val,3,1,1,34561
neg,NEG-C019131,O=C(O)c1cc(-c2cccs2)[nH]n1,val,8,1,1,558746
neg,NEG-C019133,O=C(O)c1cc(-n2ccnc2)ccc1O,val,5,1,1,8355
neg,NEG-C019138,O=C(O)c1cc(=O)c2ccc(Cl)cc2o1,val,5,1,1,447386
neg,NEG-C019144,O=C(O)c1cc(=O)n(-c2ccccc2)[nH]1,val,5,1,1,8393
neg,NEG-C019154,O=C(O)c1cc(C(F)(F)F)ns1,val,5,1,1,427072
neg,NEG-C019161,O=C(O)c1cc(C2CCN(C(=O)C3CC3)CC2)[nH]n1,val,8,1,1,46942
neg,NEG-C019164,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCCC1,val,5,1,1,39338
neg,NEG-C019180,O=C(O)c1cc(F)cc(OC(F)F)c1,val,8,1,1,436885
neg,NEG-C019198,O=C(O)c1cc(N2CCNC2=O)ccc1F,val,5,1,1,9079
neg,NEG-C019202,O=C(O)c1cc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1O,val,8,1,1,115447
neg,NEG-C019206,O=C(O)c1cc(Nc2ccnc(Nc3ccccc3)n2)ccc1O,val,1,1,1,522028
neg,NEG-C019211,O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,val,16,1,1,115484
neg,NEG-C019216,O=C(O)c1cc(O)c2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,523840
neg,NEG-C019218,O=C(O)c1cc(O)c2ccsc2c1,val,8,1,1,444404
neg,NEG-C019221,O=C(O)c1cc(O)cc(O)c1,val,5,1,1,433028
neg,NEG-C019229,O=C(O)c1cc(S(=O)(=O)N(Cc2ccccc2)C2CC2)cs1,val,8,1,1,91769
neg,NEG-C019231,O=C(O)c1cc(S(=O)(=O)N2CCCCC2)cs1,val,5,1,1,4084
neg,NEG-C019243,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1,val,8,1,1,532553
neg,NEG-C019251,O=C(O)c1cc2c([nH]c1=O)CCC2,val,8,1,1,446519
neg,NEG-C019260,O=C(O)c1cc2cc[nH]c(=O)c2s1,val,5,1,1,437167
neg,NEG-C019265,O=C(O)c1cc2cccc([N+](=O)[O-])c2[nH]1,val,5,1,1,444342
neg,NEG-C019270,O=C(O)c1cc2ccccc2n1Cc1ccncc1,val,5,1,1,83933
neg,NEG-C019286,O=C(O)c1ccc(-c2ccc(Cl)cc2)s1,val,10,1,1,19578
neg,NEG-C019292,O=C(O)c1ccc(-c2ccccn2)[nH]c1=O,val,5,1,1,20197
neg,NEG-C019304,O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O,val,5,1,1,347587
neg,NEG-C019312,O=C(O)c1ccc(-n2cnc3ccccc32)nc1,val,8,1,1,54936
neg,NEG-C019314,O=C(O)c1ccc(-n2cnnc2)cc1,val,8,1,1,559663
neg,NEG-C019319,O=C(O)c1ccc(=O)[nH]n1,val,5,1,1,427255
neg,NEG-C019338,O=C(O)c1ccc(C(=O)NS(=O)(=O)c2ccccc2)s1,val,8,1,1,35590
neg,NEG-C019340,O=C(O)c1ccc(C(=O)O)cc1,val,5,1,1,437763
neg,NEG-C019341,O=C(O)c1ccc(C(=O)O)o1,val,5,1,1,429518
neg,NEG-C019347,O=C(O)c1ccc(C(F)(F)F)s1,val,5,1,1,500939
neg,NEG-C019366,O=C(O)c1ccc(Cl)c(NC(=O)c2cccs2)c1,val,8,1,1,34604
neg,NEG-C019372,O=C(O)c1ccc(Cn2cc(-c3ccc(C(=O)NCc4cccnc4)cc3)nn2)cc1,val,5,1,1,348748
neg,NEG-C019373,O=C(O)c1ccc(Cn2cc(Cl)cn2)o1,val,5,1,1,444504
neg,NEG-C019382,O=C(O)c1ccc(F)cc1C(F)(F)F,val,8,1,1,436707
neg,NEG-C019384,O=C(O)c1ccc(F)s1,val,9,1,1,427206
neg,NEG-C019394,O=C(O)c1ccc(NS(=O)(=O)c2cnn(C3CCOC3)c2)cc1,val,8,1,1,64418
neg,NEG-C019397,O=C(O)c1ccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)cc1,val,5,1,1,200750
neg,NEG-C019401,O=C(O)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1,val,5,1,1,200755
neg,NEG-C019404,O=C(O)c1ccc(O)c(O)c1O,val,8,1,1,433068
neg,NEG-C019414,O=C(O)c1ccc(OCCNC(=O)c2ccncc2)cc1,val,8,1,1,88037
neg,NEG-C019420,O=C(O)c1ccc(S(=O)(=O)C2CCCC2)cc1,val,8,1,1,450139
neg,NEG-C019423,O=C(O)c1ccc(S(=O)(=O)N2CCCC2)cc1,val,8,1,1,15190
neg,NEG-C019432,O=C(O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1,val,8,1,1,36001
neg,NEG-C019439,O=C(O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,val,4,1,1,61619
neg,NEG-C019442,O=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21,val,10,1,1,302483
neg,NEG-C019443,O=C(O)c1ccc2c(c1)CCCS2(=O)=O,val,8,1,1,987
neg,NEG-C019444,O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)CCC(F)(F)F,val,8,1,1,23668
neg,NEG-C019445,O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)c1cnc[nH]1,val,8,1,1,22724
neg,NEG-C019452,O=C(O)c1ccc2cccnc2c1O,val,8,1,1,7353
neg,NEG-C019460,O=C(O)c1ccc2nc(C(F)(F)F)cn2c1,val,8,1,1,443864
neg,NEG-C019463,O=C(O)c1ccc2nc(C3CC3)cn2c1,val,5,1,1,503561
neg,NEG-C019484,O=C(O)c1cccc(C(=O)N2CCCC2)n1,val,3,1,1,13260
neg,NEG-C019490,O=C(O)c1cccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1,val,8,1,1,282572
neg,NEG-C019491,O=C(O)c1cccc(C(F)(F)F)c1,val,8,1,1,502233
neg,NEG-C019492,O=C(O)c1cccc(CCNS(=O)(=O)CC2CC2)c1,val,5,1,1,47969
neg,NEG-C019501,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1,val,5,1,1,453486
neg,NEG-C019505,O=C(O)c1cccc(CS(=O)(=O)N2CCC(O)C2)c1,val,8,1,1,450372
neg,NEG-C019511,O=C(O)c1cccc(NC(=O)C2CCCO2)c1,val,8,1,1,449645
neg,NEG-C019514,O=C(O)c1cccc(NC(=O)c2cccnc2)c1,val,8,1,1,451003
neg,NEG-C019515,O=C(O)c1cccc(NC(=O)c2ccco2)c1,val,8,1,1,506581
neg,NEG-C019520,O=C(O)c1cccc(Nc2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)c1,val,5,1,1,336587
neg,NEG-C019522,O=C(O)c1cccc(Nc2ccnc(Nc3ccccc3C(=O)O)n2)c1,val,2,1,1,200760
neg,NEG-C019528,O=C(O)c1cccc(O)c1OC(F)(F)F,val,5,1,1,436929
neg,NEG-C019529,O=C(O)c1cccc(OC(F)F)c1,val,6,1,1,558724
neg,NEG-C019537,O=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,val,5,1,1,125242
neg,NEG-C019538,O=C(O)c1cccc2[nH]c(=O)[nH]c12,val,8,1,1,437651
neg,NEG-C019543,O=C(O)c1cccc2ccncc12,val,3,1,1,7160
neg,NEG-C019546,O=C(O)c1cccc2nccn12,val,5,1,1,437407
neg,NEG-C019555,O=C(O)c1ccccc1-n1cncn1,val,5,1,1,559686
neg,NEG-C019559,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,val,8,1,1,274682
neg,NEG-C019573,O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1,val,8,1,1,279566
neg,NEG-C019577,O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,val,13,1,1,55427
neg,NEG-C019586,O=C(O)c1ccccc1S(=O)(=O)N1CCCC1,val,8,1,1,15222
neg,NEG-C019593,O=C(O)c1cccnc1C(=O)O,val,4,1,1,432705
neg,NEG-C019606,O=C(O)c1ccnc(N2CCCC2CO)c1,val,8,1,1,15695
neg,NEG-C019610,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1,val,8,1,1,506445
neg,NEG-C019624,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1,val,5,1,1,504920
neg,NEG-C019626,O=C(O)c1cn(-c2cccc(C(F)(F)F)c2)nn1,val,4,1,1,6477
neg,NEG-C019630,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,val,5,1,1,513330
neg,NEG-C019637,O=C(O)c1cn[nH]c(=O)c1,val,16,1,1,427260
neg,NEG-C019640,O=C(O)c1cn[nH]c1-c1ccc(F)c(Cl)c1,val,5,1,1,6292
neg,NEG-C019642,O=C(O)c1cn[nH]c1-c1cccc(Cl)c1,val,5,1,1,6695
neg,NEG-C019645,O=C(O)c1cnc(-c2ccccc2)[nH]1,val,5,1,1,8032
neg,NEG-C019661,O=C(O)c1cnc2c(cnn2C2CCCC2)c1,val,3,1,1,25398
neg,NEG-C019662,O=C(O)c1cnc2ccc(F)cc2c1,val,5,1,1,447406
neg,NEG-C019670,O=C(O)c1cnc2ncc(Cl)cn12,val,1,1,1,432244
neg,NEG-C019671,O=C(O)c1cnc2nccn2c1,val,5,1,1,432518
neg,NEG-C019672,O=C(O)c1cnc2ncnn2c1C(F)F,val,8,1,1,432280
neg,NEG-C019674,O=C(O)c1cnc[nH]c1=O,val,16,1,1,427268
neg,NEG-C019675,O=C(O)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1,val,8,1,1,34440
neg,NEG-C019680,O=C(O)c1cncc(C(F)(F)F)n1,val,5,1,1,429387
neg,NEG-C019682,O=C(O)c1cncc2c(C(F)(F)F)cccc12,val,8,1,1,504812
neg,NEG-C019685,O=C(O)c1cncnc1C1CC1,val,8,1,1,438268
neg,NEG-C019698,O=C(O)c1cnn(-c2ccncc2)c1,val,5,1,1,559676
neg,NEG-C019708,O=C(O)c1cnn(Cc2cccc(Cl)c2)c1,val,4,1,1,20512
neg,NEG-C019715,O=C(O)c1cnoc1-c1ccccc1,val,5,1,1,7321
neg,NEG-C019725,O=C(O)c1conc1-c1ccc(Cl)cc1,val,5,1,1,6349
neg,NEG-C019727,O=C(O)c1csc(-c2ccc(O)cc2)n1,val,8,1,1,7473
neg,NEG-C019731,O=C(O)c1csc(CCNC(=O)c2ccccn2)n1,val,5,1,1,22714
neg,NEG-C019732,O=C(O)c1csc(CCNC(=O)c2ccco2)n1,val,5,1,1,10864
neg,NEG-C019733,O=C(O)c1csc(CN2CCCC2Cc2ccc(F)cc2)n1,val,2,1,1,130472
neg,NEG-C019739,O=C(O)c1n[nH]c(=O)c2ccccc12,val,8,1,1,559464
neg,NEG-C019746,O=C(O)c1nc(=O)[nH]c(=O)[nH]1,val,7,1,1,424625
neg,NEG-C019755,O=C(O)c1ncccc1S(=O)(=O)NC1CCc2ccccc2C1,val,8,1,1,127625
neg,NEG-C019759,O=C(O)c1ncoc1C(F)(F)F,val,5,1,1,427103
neg,NEG-C019762,O=C(O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2,val,5,1,1,36009
neg,NEG-C019789,O=C(O)c1occc1CN1C(=O)Cc2ccccc21,val,8,1,1,56870
neg,NEG-C019792,O=C(O)c1ocnc1C(F)F,val,5,1,1,427154
neg,NEG-C019794,O=C(O)c1onc2c1CCCC2,val,5,1,1,438977
neg,NEG-C019795,O=C(O)c1onc2ccccc12,val,5,1,1,437139
neg,NEG-C019797,O=C(O)c1sc(C2CC2)nc1-c1ccccc1,val,5,1,1,37413
neg,NEG-C019801,O=C(O)c1sccc1CN1CCCCCC1CO,val,5,1,1,452720
neg,NEG-C019803,O=C(O)c1sccc1S(=O)(=O)N1CCCc2ccccc21,val,3,1,1,59971
neg,NEG-C019809,O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1,val,5,1,1,546062
neg,NEG-C019813,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,val,24,1,1,242868
neg,NEG-C019815,O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,val,5,1,1,283808
neg,NEG-C019816,O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,val,5,1,1,397773
neg,NEG-C019818,O=C(OCC1OC(Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,val,8,1,1,391825
neg,NEG-C019820,O=C(OCCO)c1ccc(NS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O,val,5,1,1,305311
neg,NEG-C019825,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,val,5,1,1,283813
neg,NEG-C019828,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,val,6,1,1,391223
neg,NEG-C019832,O=C(OC[C@H]1O[C@@H](OC2CCC(=O)c3c(O)ccc(O)c32)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,val,5,1,1,354182
neg,NEG-C019854,O=C(O[C@@H]1[C@@H](O)[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccccc2)CC3=O)O[C@@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@@H]12)c1cc(O)c(O)c(O)c1,val,6,1,1,420523
neg,NEG-C019856,O=C(O[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,val,5,1,1,46325
neg,NEG-C019865,O=C(Oc1ccc(Sc2ccc(O)cc2)cc1)c1ccco1,val,10,1,1,157076
neg,NEG-C019867,O=C(Oc1cccc(NC(=O)c2cccs2)c1)c1ccco1,val,8,1,1,116769
neg,NEG-C019872,O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCC(c2n[nH]c(=O)[nH]2)CC1,val,8,1,1,75855
neg,NEG-C019873,O=C([O-])C[n+]1c(-c2cscn2)[nH]c2ccccc21,val,8,1,1,35343
neg,NEG-C019874,O=C(c1[nH]nc2c(=O)[nH]cnc12)N(Cc1ccccc1F)C1CC1,val,5,1,1,120813
neg,NEG-C019877,O=C(c1c(-c2ccccc2)oc2ccc(O)cc12)N1CCOCC1,val,9,1,2,244332
neg,NEG-C019884,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,val,8,1,1,473042
neg,NEG-C019919,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,val,5,1,1,472917
neg,NEG-C019933,O=C(c1ccc(Br)cc1)N1CCc2nc[nH]c2C1,val,5,1,1,37587
neg,NEG-C019940,O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F,val,8,1,1,55874
neg,NEG-C019966,O=C(c1ccc2cc[nH]c2c1)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,val,7,1,1,249580
neg,NEG-C019972,O=C(c1ccc[nH]c1=O)N1CCC(Cc2ccc(F)cc2)CC1,val,4,1,1,213042
neg,NEG-C019974,O=C(c1cccc(-c2noc(=O)[nH]2)c1)N1CCC(c2nnc3n2CCC3)CC1,val,8,1,1,254449
neg,NEG-C019975,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,val,6,1,1,491783
neg,NEG-C019979,O=C(c1cccc2[nH]ccc12)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,val,8,1,1,303975
neg,NEG-C019983,O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)CCOc3ccccc3)ccc21,val,8,1,1,365520
neg,NEG-C019986,O=C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc2c1=O,val,6,1,1,328179
neg,NEG-C019994,O=C(c1ccccc1Cl)c1c(O)c2ccccc2oc1=O,val,4,1,1,155552
neg,NEG-C019998,O=C(c1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1,val,5,1,1,10433
neg,NEG-C020000,O=C(c1ccn[nH]1)N1CCN(c2ncc(Cl)cc2Cl)CC1,val,5,1,1,39320
neg,NEG-C020015,O=C(c1cnc2ccc(F)cc2c1Nc1cccc(F)c1)N1CCCCC1,val,5,1,1,306524
neg,NEG-C020018,O=C(c1cncc(O)c1)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,val,6,1,1,277635
neg,NEG-C020022,O=C(c1csc(=O)[nH]1)N1CCC(c2ccc(O)cc2)CC1,val,8,1,1,93373
neg,NEG-C020030,O=C(c1nc(Cc2ccc(Cl)cc2)n2ccccc12)C(F)(F)F,val,10,1,2,115786
neg,NEG-C020035,O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21,val,5,1,1,81875
neg,NEG-C020038,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,val,11,1,1,81825
neg,NEG-C020049,O=C1C(CSCc2ccccc2)NC(=S)N1C1CCCCC1,val,8,1,1,187339
neg,NEG-C020058,O=C1C=C(O)c2ccccc2C1=O,val,5,1,1,6575
neg,NEG-C020067,O=C1CC(C(=O)NCCCN2CCCC2=O)=NN1,val,4,1,1,17559
neg,NEG-C020070,O=C1CC(C(=O)Nc2cnn(CC3CCCO3)c2)CN1,val,8,1,1,49359
neg,NEG-C020080,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,val,5,1,1,524625
neg,NEG-C020082,O=C1CC(NCc2ccco2)C(=O)N1c1ccc(Br)cc1,val,4,1,1,84950
neg,NEG-C020092,O=C1CC(c2ccc(O)cc2)Oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c21,val,8,1,1,314354
neg,NEG-C020098,O=C1CC(c2ccccc2)CC2=C1C(c1cc(F)cc(F)c1)n1ncnc1N2,val,5,1,1,303380
neg,NEG-C020112,O=C1CCC(C(=O)NCC2(c3ccc(Cl)cc3)CCCCC2)N1,val,5,1,1,226746
neg,NEG-C020127,O=C1CCC(NC(=O)C2COc3ccccc3C2)C(=O)N1,val,8,1,1,93629
neg,NEG-C020129,O=C1CCC(NC(=O)CCSc2ccccc2)C(=O)N1,val,5,1,1,66590
neg,NEG-C020135,O=C1CCC(NC(=O)c2cccc(C(F)F)c2F)C2(CCC2)N1,val,5,1,1,130208
neg,NEG-C020144,O=C1CCCCC(C(=O)O)N1,val,5,1,1,431417
neg,NEG-C020166,O=C1CCCc2cc(S(=O)(=O)NC3CCC(O)CC3)ccc2N1,val,5,1,1,463939
neg,NEG-C020168,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,val,8,1,1,533420
neg,NEG-C020172,O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1,val,10,1,1,441335
neg,NEG-C020173,O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)O)N1,val,8,1,1,146892
neg,NEG-C020175,O=C1CC[C@H](NC(=O)c2cc(Cl)c[nH]2)[C@@H](c2ccccc2)N1,val,7,1,1,125518
neg,NEG-C020177,O=C1CC[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)ccc(O)c21,val,1,1,1,144643
neg,NEG-C020182,O=C1CCc2cc(CC(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)ccc2N1,val,5,1,1,293241
neg,NEG-C020186,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,val,5,1,1,298237
neg,NEG-C020201,O=C1CN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CCN1,val,5,1,1,11454
neg,NEG-C020202,O=C1CN(C(=O)c2ccc3cc[nH]c3c2)CCCN1,val,8,1,1,63888
neg,NEG-C020227,O=C1COc2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2N1,val,4,1,1,460630
neg,NEG-C020234,O=C1CSc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CC4)CC3)cc2N1,val,6,1,1,184012
neg,NEG-C020243,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c(-c3c(O)cc(O)c4c3O[C@H](c3ccc(O)cc3)CC4=O)c(O)c21,val,8,1,1,404987
neg,NEG-C020244,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c21,val,13,1,2,314344
neg,NEG-C020247,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21,val,5,1,1,314326
neg,NEG-C020254,O=C1C[C@@]2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12,val,8,1,1,155846
neg,NEG-C020255,O=C1C[C@H](NC(=O)c2cn(-c3ccc(Cl)c(Cl)c3)cn2)CO1,val,5,1,1,56037
neg,NEG-C020257,O=C1C[C@H](c2ccc(O)cc2)Oc2c1c(O)cc(O)c2[C@@H]1C(=O)c2c(O)cc(O)cc2O[C@H]1c1ccc(O)cc1,val,7,1,1,404960
neg,NEG-C020266,O=C1NC(=NCc2cccs2)S/C1=C\c1ccc2ncccc2c1,val,8,1,1,199345
neg,NEG-C020270,O=C1NC(=O)/C(=C/c2ccc3nccnc3c2)S1,val,5,1,1,34454
neg,NEG-C020279,O=C1NC(=O)C2(CCCCC2NC(=O)c2cc3ccccc3[nH]2)N1,val,8,1,1,172440
neg,NEG-C020290,O=C1NC(=S)S/C1=C/c1ccccc1[N+](=O)[O-],val,4,1,1,503297
neg,NEG-C020303,O=C1NCC(O)n2cc(Br)cc21,val,5,1,1,433094
neg,NEG-C020304,O=C1NCCC1n1cc(Nc2nccn3nc(C4CC4)cc23)cn1,val,5,1,1,132266
neg,NEG-C020307,O=C1NCCN(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)C1c1ccccc1,val,5,1,1,355452
neg,NEG-C020308,O=C1NCCN(C(=O)c2ccc3cc[nH]c3c2)C1c1ccc(OC(F)(F)F)cc1,val,6,1,1,275255
neg,NEG-C020319,O=C1NNc2nc(CN3Cc4ccccc4C3)nc3cccc1c23,val,5,1,1,202283
neg,NEG-C020327,O=C1Nc2cc3[nH]nc(-c4ccncc4)c3cc2CN1Cc1ccccc1,val,5,1,1,304426
neg,NEG-C020333,O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,val,13,1,1,80517
neg,NEG-C020334,O=C1Nc2ccc(F)cc2C1CC(=O)N1CCCC(C(F)(F)F)C1,val,8,1,1,126390
neg,NEG-C020337,O=C1Nc2ccc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c3cccc1c23,val,5,1,1,328817
neg,NEG-C020338,O=C1Nc2ccc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)c3cccc1c23,val,8,1,1,275586
neg,NEG-C020342,O=C1Nc2cccc3cc(S(=O)(=O)Nc4ccccc4Cl)cc1c23,val,8,1,1,155979
neg,NEG-C020343,O=C1Nc2ccccc2-c2nc3ccccc3c(=O)n2-c2c(O)cccc21,val,5,1,1,302564
neg,NEG-C020347,O=C1Nc2ccccc2C2(CCN(C[C@H](Cc3ccccc3)Nc3nc4ccc(F)cc4s3)CC2)N1,val,8,1,1,398365
neg,NEG-C020351,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1,val,8,1,1,478344
neg,NEG-C020353,O=C1OC(C(O)CO)C(O)C1O,val,5,1,1,557406
neg,NEG-C020357,O=C1OC(c2ccc(O)cc2)Cc2cc(O)cc(O)c21,val,5,1,1,84701
neg,NEG-C020361,O=C1OC2(c3cc(I)c(O)c(I)c3Oc3c2cc(I)c(O)c3I)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,val,4,1,1,541157
neg,NEG-C020368,O=C1OCc2cc3cccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3c(O)c21,val,5,1,1,212204
neg,NEG-C020376,O=C1Oc2cc(O)c3c(c2C12c1c(O)cc(O)cc1OC2c1ccc(O)c(O)c1)OC(c1ccc(O)c(O)c1)C(O)C3,val,5,1,1,405086
neg,NEG-C020377,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,val,13,1,1,362754
neg,NEG-C020383,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,val,8,1,1,548467
neg,NEG-C020389,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,val,8,1,1,553676
neg,NEG-C020400,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,val,10,1,1,343526
neg,NEG-C020402,O=C1c2c(cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)OC12c1c(cc(O)c3c1OC(c1ccc(O)cc1)C(O)C3)OC2c1ccc(O)cc1,val,5,1,1,415770
neg,NEG-C020416,O=C1c2ccccc2C(=O)c2c(O)cccc21,val,1,1,1,80316
neg,NEG-C020419,O=C1c2ccccc2C(=O)c2c1cc(O[C@@H]1O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O)c(CO)c2O,val,5,1,1,551265
neg,NEG-C020423,O=C1c2ccccc2C(=O)c2cc(O)ccc21,val,8,1,1,80320
neg,NEG-C020436,O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO,val,5,1,1,428924
neg,NEG-C020439,O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O,val,5,1,1,430838
neg,NEG-C020440,O=Cc1c(O)cc(O)c(C=O)c1O,val,8,1,1,437768
neg,NEG-C020446,O=Cc1cc(Cc2ccccc2)cc([N+](=O)[O-])c1O,val,4,1,1,56895
neg,NEG-C020450,O=Cc1ccc(O)c(O)c1,val,7,1,1,432980
neg,NEG-C020455,O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12,val,8,1,1,115693
neg,NEG-C020462,O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,val,15,1,1,39761
neg,NEG-C020474,O=S(=O)(CCOc1ccccc1)Nc1cnn(CC2CCCCO2)c1,val,8,1,1,190575
neg,NEG-C020475,O=S(=O)(CCOc1ccccc1)c1nc2ccccc2[nH]1,val,8,1,1,87935
neg,NEG-C020476,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,val,5,1,1,464406
neg,NEG-C020508,O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F,val,5,1,1,212919
neg,NEG-C020527,O=S(=O)(NCC1CCCO1)c1cccc(C(F)(F)F)c1,val,5,1,1,26515
neg,NEG-C020531,O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1,val,8,1,1,363417
neg,NEG-C020532,O=S(=O)(NCCN1CCC(c2cccs2)CC1)c1ccc(C(F)(F)F)cc1,val,8,1,1,220352
neg,NEG-C020537,O=S(=O)(NCCc1ccccc1)c1ccc(Cl)c2ccccc12,val,5,1,1,203319
neg,NEG-C020545,O=S(=O)(NCc1ccc(-c2ccco2)nc1)N1CCCC1,val,5,1,1,69205
neg,NEG-C020553,O=S(=O)(NCc1cccnc1)c1ccc2cccc3c2c1CC3,val,8,1,1,203928
neg,NEG-C020561,O=S(=O)(NCc1cccs1)c1cc(Cl)ccc1Cl,val,5,1,1,20460
neg,NEG-C020562,O=S(=O)(NCc1cccs1)c1ccc(Cl)c2ccccc12,val,8,1,1,83470
neg,NEG-C020576,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,val,8,1,1,550226
neg,NEG-C020583,O=S(=O)(Nc1ccc(-c2cncnc2)cn1)c1cccc(Cl)c1,val,5,1,1,82447
neg,NEG-C020586,O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccs1,val,8,1,1,54889
neg,NEG-C020587,O=S(=O)(Nc1ccc(Cl)c(Cl)c1)N1CCCCC1,val,8,1,1,15450
neg,NEG-C020589,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,val,5,1,1,512144
neg,NEG-C020601,O=S(=O)(Nc1ccc2ccccc2c1)c1c(F)cccc1F,val,8,1,1,116435
neg,NEG-C020603,O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1ccc2c(c1)-c1oncc1CO2,val,8,1,1,156105
neg,NEG-C020604,O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cccs1,val,6,1,1,19989
neg,NEG-C020618,O=S(=O)(Nc1cnc(C2CC2)nc1)c1ccoc1,val,8,1,1,11809
neg,NEG-C020621,O=S(=O)(Nc1cnc(CC2CC2)nc1)c1ccc2c(c1)COC2,val,5,1,1,131001
neg,NEG-C020627,O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1cccnc1,val,6,1,1,72415
neg,NEG-C020630,O=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1cccc2ccccc12,val,7,1,1,256504
neg,NEG-C020640,O=S(=O)(O)CCN1CCOCC1,val,13,1,1,557429
neg,NEG-C020650,O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34,val,5,1,1,116074
neg,NEG-C020655,O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12,val,8,1,1,8730
neg,NEG-C020671,O=S1(=O)N=C(Nc2nc3c(s2)CCCC3)c2ccccc21,val,6,1,1,59538
neg,NEG-C020673,O=S1(=O)N=C(SCc2ccc(F)cc2)Nc2ccccc21,val,5,1,1,56500
neg,NEG-C020682,O=[N+]([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1,val,8,1,1,36224
neg,NEG-C020699,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br,val,8,1,1,504368
neg,NEG-C020704,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1I,val,13,1,1,440101
neg,NEG-C020708,O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc[nH]c12,val,5,1,1,2793
neg,NEG-C020712,O=c1[nH]c(CSC2CCC(O)CC2)nc2cc(OCC3CC3)cc(F)c12,val,8,1,1,261514
neg,NEG-C020716,O=c1[nH]c(N2CCC3(CCCOC3)C2)nc2[nH]ncc12,val,3,1,1,47400
neg,NEG-C020718,O=c1[nH]c(NC2CCCCC2)nc2sc3c(c12)CCCC3,val,4,1,1,146116
neg,NEG-C020728,O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2)CC1,val,6,1,1,244689
neg,NEG-C020731,O=c1[nH]c2cc3c(cc2c(=O)n1Cc1nc(-c2ccc(Br)cc2)no1)OCO3,val,4,1,1,198133
neg,NEG-C020739,O=c1[nH]c2ccccc2c(=O)n1-c1cccc(C(F)(F)F)c1,val,8,1,1,115621
neg,NEG-C020761,O=c1[nH]nc(SCc2cc(Cl)ccc2Cl)c(=O)[nH]1,val,5,1,1,447488
neg,NEG-C020767,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,val,6,1,1,393579
neg,NEG-C020796,O=c1c(O)c(-c2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c12,val,5,1,1,309556
neg,NEG-C020804,O=c1c(O)c(-c2ccccc2)oc2ccc(O)cc12,val,5,1,1,81506
neg,NEG-C020819,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,val,6,1,1,394171
neg,NEG-C020821,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,val,8,1,1,393983
neg,NEG-C020827,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc3c(c(O)c12)OCO3,val,5,1,1,398950
neg,NEG-C020833,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,val,6,1,1,386575
neg,NEG-C020861,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1,val,5,1,1,532461
neg,NEG-C020862,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,val,9,1,2,509229
neg,NEG-C020876,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](COC4OCC(O)C(O)C4O)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,val,4,1,1,386562
neg,NEG-C020877,O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12,val,8,1,1,81511
neg,NEG-C020896,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,val,8,1,1,393733
neg,NEG-C020912,O=c1cc(-c2ccccc2)c2ccc(O)c(O)c2o1,val,5,1,1,81489
neg,NEG-C020915,O=c1cc(-c2ccccc2)oc2c(O)c(O)cc(O)c12,val,5,1,1,81634
neg,NEG-C020939,O=c1cc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=O)n1C1CCCCC1,val,8,1,1,294388
neg,NEG-C020942,O=c1cc(O)[nH]c2nc(Nc3cccc(C(F)(F)F)c3)sc12,val,4,1,1,54283
neg,NEG-C020946,O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1,val,5,1,1,506637
neg,NEG-C020953,O=c1ccc2c(O)cc(O)cc2o1,val,8,1,1,559574
neg,NEG-C020963,O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1,val,5,1,1,378065
neg,NEG-C020982,O=c1nc(Oc2cnn(Cc3ccccc3)c2)[nH]c2cnccc12,val,8,1,1,158132
neg,NEG-C020983,O=c1nc(SCc2cccc(Cl)c2)[nH]c2ccccc12,val,8,1,1,82366
neg,NEG-C020989,O=c1nc2c(-c3cccc(C(F)(F)F)c3)n[nH]n2c2ccccc12,val,4,1,1,155558
neg,NEG-C020990,O=c1nc[nH]c2c(-c3nc4ccccc4[nH]3)c(Nc3ccccc3)sc12,val,5,1,1,239010
neg,NEG-C021002,O=c1oc2cc(O)cc(O)c2c2oc3cc(O)c(O)cc3c12,val,8,1,1,115505
neg,NEG-C021004,O=c1oc2cc(O)ccc2c2ccccc12,val,6,1,1,54429
neg,NEG-C021010,OB(O)c1ccc(-n2c3ccccc3c3ccccc32)cc1,val,3,1,1,199509
neg,NEG-C021025,OC/C=C/C#CC#C/C=C/CCC(CCO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,382403
neg,NEG-C021065,OC[C@@H](O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,val,16,1,1,34037
neg,NEG-C021069,OC[C@@]1(O)CO[C@@H](OC[C@H]2O[C@@H](Oc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,val,5,1,1,193746
neg,NEG-C021073,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OCCc3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,val,5,1,1,271601
neg,NEG-C021103,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,val,4,1,1,416921
neg,NEG-C021107,OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,val,5,1,1,428892
neg,NEG-C021110,OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,val,5,1,1,33736
neg,NEG-C021120,O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1,val,5,1,1,362185
neg,NEG-C021122,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cc(C2CCC2)[nH]n1,val,5,1,1,194905
neg,NEG-C021123,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cccc2cn[nH]c12,val,8,1,1,184202
neg,NEG-C021125,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,val,5,1,1,518766
neg,NEG-C021134,Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,val,13,1,1,34273
neg,NEG-C021139,Oc1cc(CSc2ncnc3nc[nH]c23)c2ccccc2n1,val,8,1,1,82929
neg,NEG-C021148,Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C4,val,5,1,1,405166
neg,NEG-C021153,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)[C@@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,val,8,1,1,405346
neg,NEG-C021154,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,val,5,1,1,88845
neg,NEG-C021160,Oc1cc(O)cc(/C=C/c2ccc(O)c(O)c2)c1,val,5,1,1,58433
neg,NEG-C021172,Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1,val,5,1,1,54140
neg,NEG-C021180,Oc1ccc(CCC(O)CC(O)CCc2ccc(O)cc2)cc1,val,5,1,1,266219
neg,NEG-C021181,Oc1ccc(CCCCC(O)CCc2ccc(O)cc2)cc1,val,5,1,1,266190
neg,NEG-C021186,Oc1ccc([C@H]2Oc3cc(O)cc(O)c3C[C@@H]2O)cc1,val,5,1,1,88810
neg,NEG-C021187,Oc1ccc2ccc3cccc4ccc1c2c34,val,1,1,1,116063
neg,NEG-C021188,Oc1cccc(-c2nc3cnc(Br)cn3c2Nc2ccc3c(c2)OCO3)c1,val,5,1,1,238807
neg,NEG-C021189,Oc1cccc(CNc2ncnc3nc[nH]c23)c1,val,5,1,1,22802
neg,NEG-C021216,[N-]=[N+]=NCc1cccc(/C(O)=C/C(=O)C(=O)O)c1,val,5,1,1,20840
neg,NEG-C021234,c1ccc(-c2cc(NCc3cccnc3)n3ncnc3n2)cc1,val,8,1,1,160267
neg,NEG-C021237,c1ccc(-c2n[nH]nc2-c2noc(C3CC4(CC4)C3)n2)cc1,val,5,1,1,124624
neg,NEG-C021241,c1ccc(-c2nnc(CSc3ncnc4nc[nH]c34)o2)cc1,val,8,1,1,55788
neg,NEG-C021256,c1ccc(Oc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1,val,6,1,1,176817
neg,NEG-C021263,c1ccc2c(-c3nc(C4CCOCC4)cs3)n[nH]c2c1,val,4,1,1,90988
neg,NEG-C021266,c1ccc2c(-c3nnc(C4CC4)o3)nnc(NC3CCCCC3)c2c1,val,5,1,1,256906
neg,NEG-C021269,c1ccc2c(c1)CCCC2CNc1ncnc2[nH]ncc12,val,5,1,1,131595
neg,NEG-C021281,c1cncc(-c2nc3c(c(NCc4nc(C5CC5)no4)n2)CCC3)c1,val,5,1,1,211946
neg,NEG-C021282,c1cncc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)c1,val,8,1,1,241903
neg,NEG-C000001,Brc1c(Br)c(Br)c2n[nH]nc2c1Br,test,2,1,1,431107
neg,NEG-C000002,Brc1cc(Br)c2cc[nH]c2c1,test,7,1,1,436725
neg,NEG-C000009,Brc1ccc(Nc2nnc(-c3ccncc3)s2)cc1,test,16,1,1,54503
neg,NEG-C000020,C#CCNC(=O)c1cccc(-c2noc(C3CC(=O)N(C)C3c3ccc(F)cc3)n2)c1,test,5,1,1,348540
neg,NEG-C000025,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,test,10,1,1,486592
neg,NEG-C000027,C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O,test,5,1,1,23735
neg,NEG-C000033,C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1,test,26,1,1,332807
neg,NEG-C000036,C(=N\Nc1nc2ccccc2s1)\c1cccc(Oc2ccccc2)c1,test,5,1,1,274854
neg,NEG-C000042,C/C(=C\C(=O)CC(C)C(=O)O)[C@H]1C[C@H](O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1C[C@@H]3O,test,5,1,1,407046
neg,NEG-C000046,C/C(=C\CC/C(C)=C/CC[C@]1(C)CCc2cc(O)cc(C)c2O1)CC/C=C(\C)C(=O)O,test,8,1,1,396365
neg,NEG-C000051,C/C(=C\CC[C@@H](C)[C@H]1CC(O)[C@@]2(C)C3CC[C@H]4C(C)(C)[C@@H](OC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CC[C@@]45C[C@@]35CC(O)[C@]12C)C(=O)O,test,6,1,1,420282
neg,NEG-C000056,C/C(=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O)CC/C=C(\C)[C@H]1CC(=O)C(C)(C)O1,test,6,1,1,358578
neg,NEG-C000060,C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C,test,6,1,1,360345
neg,NEG-C000065,C/C(=N\NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(C)o1,test,5,1,1,308569
neg,NEG-C000070,C/C(=N\NC(=O)C1CC1c1ccccc1)c1ccccc1Cl,test,4,1,1,205657
neg,NEG-C000079,C/C(=N\NC(=O)Cc1cccs1)c1ccc(C(=O)O)s1,test,5,1,1,38651
neg,NEG-C000080,C/C(=N\NC(=O)Cn1nc2ccccc2n1)c1ccc(F)cc1,test,16,1,1,120757
neg,NEG-C000082,C/C(=N\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(NS(C)(=O)=O)cc1,test,8,1,1,283473
neg,NEG-C000093,C/C(=N\NC(=O)c1cccc2ccccc12)c1ccc(Cl)s1,test,5,1,1,157439
neg,NEG-C000106,C/C(CC(C)C)=N\NC1=NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1,test,8,1,1,220453
neg,NEG-C000107,C/C(CO)=C1/CCC23COC(C2)C(O)(C(=O)O)CCC13,test,5,1,1,111895
neg,NEG-C000108,C/C(O)=C(\C#N)C(=O)Nc1cc(Br)ccc1Br,test,5,1,1,448586
neg,NEG-C000110,C/C(O)=C(\C#N)C(=O)Nc1ccc(C(F)(F)F)cc1,test,16,1,1,35073
neg,NEG-C000121,C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,test,6,1,1,426145
neg,NEG-C000126,C/C=C(/C)c1cc(O)c(C)c2c1Oc1cc(O)cc(C)c1C(=O)O2,test,5,1,1,247781
neg,NEG-C000128,C/C=C(C(=C/C)/c1ccc(O)cc1)\c1ccc(O)cc1,test,5,1,1,212122
neg,NEG-C000134,C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2CC1(C)C,test,4,1,1,426151
neg,NEG-C000137,C/C=C(\C)c1cc(OC)c(C)c2c1Oc1c(CO)c(O)cc(/C(C)=C/C(=O)O)c1C(=O)O2,test,5,1,1,366009
neg,NEG-C000145,C/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(=O)c3c(C)cc(O)cc3O)C2CO1,test,5,1,1,542270
neg,NEG-C000152,C/C=C/C=C/C1=C2C(=O)C3(C)C4C(C(=O)CC(O)/C=C/C)=C(O1)C1(C)C2C2(C)OC1(O)C4(C)OC23O,test,5,1,1,399523
neg,NEG-C000153,C/C=C/C=C/C1C=CC2CC(C)CCC2C1(C)/C(O)=C1/C(=O)NC(C(C)O)C1=O,test,5,1,1,371944
neg,NEG-C000158,C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1,test,5,1,1,355543
neg,NEG-C000159,C/C=C/C=C/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1CCCC(=O)O,test,8,1,1,394432
neg,NEG-C000162,C/C=C/CCc1cc(O)c2c(c1)OC(C)C2CO,test,2,1,1,459770
neg,NEG-C000166,C/C=C/c1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1,test,5,1,1,484021
neg,NEG-C000177,C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OCCc2ccc(O)cc2)[C@H]1CC(=O)OCCc1ccc(O)cc1,test,8,1,1,410809
neg,NEG-C000190,C=C(C(=O)O)C1CCC2(C)CCC(O)C(C)(O)C2C1,test,8,1,1,114183
neg,NEG-C000192,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@H](CCC3(O)C(=O)C=C[C@]4(C)CC[C@@H](C(=C)C(=O)O)C[C@@H]34)[C@@H]2C1,test,5,1,1,406829
neg,NEG-C000193,C=C(C(=O)O)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1,test,5,1,1,111747
neg,NEG-C000194,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,test,5,1,1,459774
neg,NEG-C000217,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O,test,5,1,1,387617
neg,NEG-C000231,C=C(CC[C@@H](C(=O)O)[C@H]1[C@H](O)C[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C)C(C)C,test,6,1,1,413491
neg,NEG-C000234,C=C(CO)[C@@]12O[C@@H]1[C@@]1(C)C(=CC2=O)CC[C@@H](O)[C@@H]1C,test,8,1,1,107439
neg,NEG-C000242,C=C1C(=O)OC2/C=C(\C)CCC=C(CO)CC(O)C12,test,4,1,1,107503
neg,NEG-C000243,C=C1C(=O)OC2C(OC(=O)C=C(C)C)C(C)=C3C(=O)C=C(C)C3C(O)C12,test,5,1,1,288362
neg,NEG-C000245,C=C1C(=O)OC[C@H]2C(C(=O)O)=CC3CC(C)(C)C[C@@]132,test,8,1,1,101612
neg,NEG-C000246,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@@H](O)[C@@H]12,test,5,1,1,514055
neg,NEG-C000247,C=C1C(=O)O[C@@H]2/C=C(\CO)CC/C=C(/C=O)C[C@H](O)[C@@H]12,test,5,1,1,514022
neg,NEG-C000253,C=C1C(=O)O[C@H](CCCCCCCC)[C@H]1C(=O)O,test,4,1,1,511552
neg,NEG-C000255,C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(C(=O)O)CCCC34C)OC2C1O,test,3,1,1,346347
neg,NEG-C000258,C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C\c3ccc(O)cc3)C12,test,5,1,1,379244
neg,NEG-C000260,C=C1C(O)CC2C(C(=O)O)=COC(O[C@@H]3O[C@H](COC(=O)c4ccc(O)cc4)[C@@H](O)[C@H](O)[C@H]3O)C12,test,5,1,1,356515
neg,NEG-C000266,C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21,test,5,1,1,484885
neg,NEG-C000267,C=C1CC23CC1(O)CCC2C1=CC2OC(=O)C(C)(C2O)C1C3C(=O)O,test,5,1,1,260984
neg,NEG-C000272,C=C1CC2[C@]3(C)C(=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)C(C)OC(=O)[C@@]12C)C(C)(C)C(=O)CC3O,test,8,1,1,388438
neg,NEG-C000285,C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(=O)C1=CCOC1=O,test,5,1,1,484880
neg,NEG-C000292,C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,test,6,1,1,418491
neg,NEG-C000295,C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,test,18,1,1,260960
neg,NEG-C000310,C=C1[C@H](O)C[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(O)C[C@H](C)[C@H](O)[C@@H]3[C@H]1O)C2(C)C,test,10,1,1,540730
neg,NEG-C000314,C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@H]12,test,18,1,1,332407
neg,NEG-C000321,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1,test,5,1,1,551552
neg,NEG-C000331,C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCN1CCOCC1,test,5,1,1,402287
neg,NEG-C000334,C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1,test,3,1,1,415018
neg,NEG-C000346,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1,test,5,1,1,383582
neg,NEG-C000351,C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C\c4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12,test,8,1,1,352822
neg,NEG-C000355,C=CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)C(C(C)C)NC1=O,test,5,1,1,148991
neg,NEG-C000369,C=CC(C)(O)CC/C=C(\C)CC/C=C(\C)COC1OC(C)C(OC2OC(C)C(OC3OC(C)C(OC4OC(C)C(OC(C)=O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O,test,1,1,1,420382
neg,NEG-C000379,C=CC1(C)CC2CCC3C(C)(C(=O)O)CCCC3(C)C2=CC1=O,test,5,1,1,540717
neg,NEG-C000381,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1,test,16,1,1,124835
neg,NEG-C000405,C=CCN(CC=C)S(=O)(=O)c1ccsc1C(=O)O,test,5,1,1,447987
neg,NEG-C000415,C=CCNS(=O)(=O)c1ccc(OCC(=O)O)cc1,test,5,1,1,15349
neg,NEG-C000428,C=CCc1ccc(O)c(O)c1,test,5,1,1,439727
neg,NEG-C000439,C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)O[C@@H]1C[C@H]1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1,test,48,1,1,418129
neg,NEG-C000442,C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](OC(C)=O)[C@H](O)[C@@]2(C)O1,test,5,1,1,346954
neg,NEG-C000446,C=C[C@H]1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21,test,5,1,1,495928
neg,NEG-C000447,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)O,test,13,1,1,193802
neg,NEG-C000455,C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCC[C@]21O,test,5,1,1,497750
neg,NEG-C000460,C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12,test,5,1,1,81194
neg,NEG-C000468,CC#CCC(C)[C@H](O)/C=C/[C@@H]1[C@H]2c3cccc(CCCC(=O)O)c3O[C@H]2C[C@H]1O,test,8,1,1,370763
neg,NEG-C000475,CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O)=C\c1ccccc1,test,8,1,1,363773
neg,NEG-C000485,CC(=NNC(=O)CCC(=O)NCc1ccccc1)c1ccco1,test,5,1,1,175576
neg,NEG-C000487,CC(=NNC(=O)c1cccnc1)c1ccccc1OCC(N)=O,test,5,1,1,128233
neg,NEG-C000491,CC(=O)/C=C/c1ccc(O)c(O)c1,test,8,1,1,873
neg,NEG-C000493,CC(=O)C(=O)Oc1ccccc1C(=O)O,test,5,1,1,8712
neg,NEG-C000502,CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccc1,test,5,1,1,224829
neg,NEG-C000530,CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O,test,6,1,1,497616
neg,NEG-C000531,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC(=O)O,test,5,1,1,383017
neg,NEG-C000534,CC(=O)N(O)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O,test,5,1,1,66666
neg,NEG-C000537,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12,test,5,1,1,453662
neg,NEG-C000539,CC(=O)N1CC(C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)C1,test,5,1,1,144298
neg,NEG-C000560,CC(=O)N1CCC(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)c2ccccc21,test,8,1,1,384652
neg,NEG-C000582,CC(=O)N1CCCc2ccc(NC(=O)COc3ccc4ccccc4c3)cc21,test,5,1,1,350935
neg,NEG-C000585,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1,test,5,1,1,520209
neg,NEG-C000610,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)Nc1nnn(Cc2ccccc2F)c1C,test,5,1,1,179530
neg,NEG-C000614,CC(=O)N1Cc2ccc(NS(=O)(=O)c3cc(F)cc(Cl)c3)cc2C1,test,8,1,1,119885
neg,NEG-C000619,CC(=O)N1c2ccccc2C2(O)CC3C(=O)NC(CC(C)C)C(=O)N3C12,test,8,1,1,262452
neg,NEG-C000623,CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)CO)C(O)CC(=O)O)C(C)C)C(C)C,test,6,1,1,498465
neg,NEG-C000625,CC(=O)NC(C(=O)O)C1CCCC1,test,8,1,1,442870
neg,NEG-C000630,CC(=O)NC(C)C(=O)CCC(=O)O,test,5,1,1,436052
neg,NEG-C000635,CC(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)O,test,5,1,1,419076
neg,NEG-C000640,CC(=O)NC(Cc1c[nH]c2ccccc(=O)c12)C(=O)O,test,8,1,1,61696
neg,NEG-C000645,CC(=O)NC(Cc1ccccc1)C(=O)NC(C)c1ccccc1,test,8,1,1,258842
neg,NEG-C000648,CC(=O)NC1(C(=O)Nc2cc(C)n(-c3ccccc3)n2)CCCCC1,test,7,1,1,264986
neg,NEG-C000650,CC(=O)NC1(C(=O)O)CCC(C)CC1,test,8,1,1,5669
neg,NEG-C000651,CC(=O)NC1(C(=O)O)CCCC1,test,8,1,1,501631
neg,NEG-C000655,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1,test,5,1,1,43505
neg,NEG-C000668,CC(=O)NCC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1,test,7,1,1,45200
neg,NEG-C000676,CC(=O)NCC1CCn2ncc(C(=O)NS(=O)(=O)C3CCCCC3)c2C1,test,7,1,1,196072
neg,NEG-C000685,CC(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12,test,8,1,1,206427
neg,NEG-C000686,CC(=O)NCCc1ccc(O)c(O)c1,test,5,1,1,3897
neg,NEG-C000688,CC(=O)NCCc1cnc[nH]1,test,5,1,1,431249
neg,NEG-C000693,CC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,test,8,1,1,204521
neg,NEG-C000697,CC(=O)NS(=O)(=O)c1cnn(-c2cccc(C(F)(F)F)c2)c1,test,8,1,1,21757
neg,NEG-C000698,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,test,4,1,1,502139
neg,NEG-C000706,CC(=O)N[C@@H](CC(C)C)c1nc(Cc2nncn2-c2ccccc2)no1,test,5,1,1,226387
neg,NEG-C000711,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O,test,5,1,1,436411
neg,NEG-C000715,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,8,1,1,42187
neg,NEG-C000731,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3C5CC(C)(C)CC[C@]5(C(=O)O)[C@H](O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,test,3,1,1,423962
neg,NEG-C000734,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,test,16,1,1,18960
neg,NEG-C000744,CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,test,8,1,1,20766
neg,NEG-C000756,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,test,5,1,1,506029
neg,NEG-C000757,CC(=O)Nc1cc(Cl)ccc1C(=O)O,test,8,1,1,445087
neg,NEG-C000759,CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl,test,5,1,1,527764
neg,NEG-C000760,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,test,8,1,1,466947
neg,NEG-C000765,CC(=O)Nc1cc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)ccc1C,test,8,1,1,145921
neg,NEG-C000766,CC(=O)Nc1cc(S(=O)(=O)NC(C)(C)CCC(=O)O)ccc1F,test,8,1,1,73291
neg,NEG-C000777,CC(=O)Nc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cc1,test,4,1,1,225448
neg,NEG-C000782,CC(=O)Nc1ccc(C(=O)NCCCN2CCOCC2)c(N2CCCCC2)c1,test,2,1,1,326763
neg,NEG-C000787,CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1,test,5,1,1,87640
neg,NEG-C000789,CC(=O)Nc1ccc(C(=O)Nc2cnn(CC3CCOCC3)c2)cc1,test,6,1,1,225807
neg,NEG-C000791,CC(=O)Nc1ccc(C(=O)O)cc1,test,5,1,1,446546
neg,NEG-C000798,CC(=O)Nc1ccc(C2(C(=O)NCc3ccco3)CCC2)cc1,test,5,1,1,217401
neg,NEG-C000805,CC(=O)Nc1ccc(Cl)c(C(=O)O)c1,test,3,1,1,445095
neg,NEG-C000812,CC(=O)Nc1ccc(NC(=O)CN2CC(=O)NC2=O)cc1,test,5,1,1,42451
neg,NEG-C000815,CC(=O)Nc1ccc(NC(=O)CSc2nccn2C)cc1,test,5,1,1,67080
neg,NEG-C000817,CC(=O)Nc1ccc(NC(=O)Cn2nc(C(=O)N3CCCCC3)c3ccccc32)cc1,test,8,1,1,355196
neg,NEG-C000826,CC(=O)Nc1ccc(O)c(O)c1,test,5,1,1,439172
neg,NEG-C000827,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,test,5,1,1,466265
neg,NEG-C000831,CC(=O)Nc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1,test,6,1,1,108755
neg,NEG-C000843,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1,test,8,1,1,171824
neg,NEG-C000860,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,test,8,1,1,541416
neg,NEG-C000861,CC(=O)Nc1cccc(C(=O)O)c1C,test,5,1,1,1888
neg,NEG-C000877,CC(=O)Nc1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1,test,5,1,1,305431
neg,NEG-C000890,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)Cc2coc3cc(C)c(C(C)C)cc23)C1,test,5,1,1,370312
neg,NEG-C000904,CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3)n2)s1,test,5,1,1,88608
neg,NEG-C000913,CC(=O)Nc1ncc([N+](=O)[O-])s1,test,8,1,1,500642
neg,NEG-C000915,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,test,5,1,1,452421
neg,NEG-C000917,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)NCc2ccc(Br)cc2)c1,test,8,1,1,281157
neg,NEG-C000924,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,test,5,1,1,510725
neg,NEG-C000925,CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C,test,8,1,1,411815
neg,NEG-C000926,CC(=O)OC(C)C(C)C(=O)OC[C@@]12[C@H]3C[C@]4(C)C(=CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@H](C(=O)O)[C@@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)[C@@H]6CC[C@]54C)[C@@H]1CC(C)(C)[C@H](O3)[C@@H]2O,test,4,1,1,425851
neg,NEG-C000928,CC(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,test,8,1,1,388351
neg,NEG-C000937,CC(=O)OC1C(O)C(C)(O)C(/C=C/C(=O)O)C2(C)CCCC(C)(C)C12,test,5,1,1,272490
neg,NEG-C000942,CC(=O)OC1C(OC(=O)C(C)C)C2(CO)C(CC1(C)C)C1=CCC3C4(C)CCC(OC5OC(C)C(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C6O)C(O)C5O)C(C)(C)C4CCC3(C)C1(C)C(O)C2O,test,5,1,1,428054
neg,NEG-C000943,CC(=O)OC1C(OC2C(C)OC(Oc3cc(O)c(C4OCC(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c(O)c3C(=O)CCc3ccc(O)cc3)C(OC(=O)/C=C/c3ccc(O)cc3)C2O)OC(C)C(O)C1O,test,8,1,1,424433
neg,NEG-C000955,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,test,2,1,1,547989
neg,NEG-C000960,CC(=O)OCC1=C[C@H](O)[C@@H]2C(C(=O)O)=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]12,test,5,1,1,232554
neg,NEG-C000963,CC(=O)OCCc1c(C)c2c(=O)[nH]c3ccccc3c2oc1=O,test,2,1,1,466293
neg,NEG-C000964,CC(=O)OCCc1ccc(O)c(O)c1,test,4,1,1,2994
neg,NEG-C000966,CC(=O)OC[C@@H](CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC(=O)/C=C/c1ccc(O)cc1,test,8,1,1,297242
neg,NEG-C000967,CC(=O)OC[C@@]12[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)C5CC[C@]43C)[C@@H]1CC(C)(C)[C@@H](OC(C)=O)[C@@H]2O,test,8,1,1,425519
neg,NEG-C000971,CC(=O)OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,test,8,1,1,351687
neg,NEG-C000977,CC(=O)O[C@@H]1C(=O)C2=C(C(=O)C[C@H]3C(C)(C)C(=O)CC[C@]23C)[C@]2(C)C(=O)C[C@H]([C@H](C)CC(=O)CC(C)C(=O)O)[C@@]12C,test,8,1,1,411379
neg,NEG-C000980,CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2C(=O)C=C2[C@@H]4[C@@H](C)[C@H](C)CC[C@]4(C)CC[C@]23C)[C@@]1(C)C(=O)O,test,4,1,1,411836
neg,NEG-C000986,CC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](Oc2c(-c3ccc(O)cc3)oc3cc(O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc(O)c3c2=O)O[C@H]1C,test,8,1,1,402916
neg,NEG-C000987,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4OC(C)=O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@@H]1OC(=O)/C=C/c1ccc(O)cc1,test,5,1,1,414032
neg,NEG-C000992,CC(=O)O[C@@H]1[C@H](OC(C)=O)C[C@@]2(C)C(CC[C@@H](C)[C@]23Cc2c(O)cc4c(c2O3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)C1(C)C,test,5,1,1,411192
neg,NEG-C001000,CC(=O)O[C@H](C)[C@H]1[C@@](C)(O)CC(=O)[C@]23O[C@]12C(=O)c1ccc(-c2ccc4c(c2O)[C@@H](O)[C@@]25O[C@]2(C4=O)[C@@H]([C@@H](C)OC(C)=O)[C@@](C)(O)CC5=O)c(O)c1[C@H]3O,test,4,1,1,417738
neg,NEG-C001010,CC(=O)O[C@H]1[C@H](C)[C@@H](O)[C@H]2[C@@H]1C=C(C(=O)O)[C@H]1C[C@@H]3[C@H]([C@H]21)[C@H]1C(=O)O[C@@H]2CC[C@@]3(C)O[C@]1(O)[C@@H]2C,test,4,1,1,389087
neg,NEG-C001018,CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2,test,5,1,1,548402
neg,NEG-C001025,CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,test,13,1,1,532312
neg,NEG-C001027,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,test,8,1,1,35376
neg,NEG-C001038,CC(=O)c1c(C)cc2cccc(O)c2c1O,test,6,1,1,39058
neg,NEG-C001040,CC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccc(Cl)cc1,test,5,1,1,158795
neg,NEG-C001052,CC(=O)c1c(O)cc2cccc3c2c1CC(C)(O)O3,test,5,1,1,88746
neg,NEG-C001053,CC(=O)c1c(O)cccc1O,test,8,1,1,438516
neg,NEG-C001065,CC(=O)c1ccc(CCNS(=O)(=O)c2cccc(Cl)c2C)s1,test,8,1,1,92417
neg,NEG-C001069,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,test,8,1,1,515957
neg,NEG-C001070,CC(=O)c1ccc(NC(=O)Cn2nc3c(cc2=O)CCCC3)cc1,test,5,1,1,213662
neg,NEG-C001071,CC(=O)c1ccc(NC(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1,test,6,1,1,198830
neg,NEG-C001091,CC(=O)c1cccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1,test,8,1,1,281570
neg,NEG-C001098,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1,test,8,1,1,495728
neg,NEG-C001100,CC(=O)c1cccc(NC(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c1,test,5,1,1,352688
neg,NEG-C001116,CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN(C)C)CC1,test,6,1,1,378691
neg,NEG-C001121,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,test,6,1,1,516053
neg,NEG-C001127,CC(C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCCC2(CCN(C)CC2)C1,test,5,1,1,344088
neg,NEG-C001129,CC(C(=O)N1CCCC1CC(=O)O)n1cccn1,test,4,1,1,30300
neg,NEG-C001141,CC(C(=O)N[C@H](CO)C(C)C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,test,5,1,1,288738
neg,NEG-C001142,CC(C(=O)N[C@H]1c2ccccc2C[C@H]1O)S(C)(=O)=O,test,5,1,1,47949
neg,NEG-C001143,CC(C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12,test,7,1,1,362907
neg,NEG-C001151,CC(C(=O)Nc1cccc(-n2ccc(C(=O)O)n2)c1)S(C)(=O)=O,test,8,1,1,64426
neg,NEG-C001154,CC(C(=O)Nc1ccccc1C#N)N1C(=O)c2ccccc2C1=O,test,8,1,1,199242
neg,NEG-C001168,CC(C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccsc1,test,5,1,1,42265
neg,NEG-C001169,CC(C(=O)O)N1C(=O)CCC1=O,test,5,1,1,434666
neg,NEG-C001170,CC(C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1,test,5,1,1,33345
neg,NEG-C001183,CC(C(=O)O)n1cnc2ccccc21,test,12,1,1,282
neg,NEG-C001184,CC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,test,8,1,1,1230
neg,NEG-C001188,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,test,5,1,1,555452
neg,NEG-C001192,CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21,test,8,1,1,331190
neg,NEG-C001196,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,test,5,1,1,482682
neg,NEG-C001197,CC(C)(C(=O)O)C(=O)N1CCn2c(Cc3ccccc3F)nnc2C1,test,5,1,1,174991
neg,NEG-C001206,CC(C)(C(=O)O)n1cc(Cl)cn1,test,6,1,1,434089
neg,NEG-C001215,CC(C)(C)C(=O)N1CCN(C(=O)Nc2cnns2)CC1,test,8,1,1,32210
neg,NEG-C001218,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1,test,8,1,1,33194
neg,NEG-C001221,CC(C)(C)C(=O)NCCCC(=O)O,test,5,1,1,502568
neg,NEG-C001223,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1,test,6,1,1,507670
neg,NEG-C001226,CC(C)(C)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1,test,5,1,1,47896
neg,NEG-C001228,CC(C)(C)C(=O)Nc1ccc(F)c(C(=O)O)c1,test,5,1,1,26603
neg,NEG-C001234,CC(C)(C)C(=O)Nc1nc(CC(=O)NCc2c(F)cccc2F)cs1,test,8,1,1,174279
neg,NEG-C001249,CC(C)(C)C1CCN(C(=O)c2nc3cncnc3[nH]c2=O)CC1,test,6,1,1,146382
neg,NEG-C001257,CC(C)(C)CC(=O)N1Cc2ccccc2CC1C(=O)O,test,5,1,1,147108
neg,NEG-C001258,CC(C)(C)CC(=O)NC1(C(=O)O)CCC1,test,8,1,1,18864
neg,NEG-C001259,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,test,5,1,1,492137
neg,NEG-C001261,CC(C)(C)CC(C)(C)NC(=O)CSc1ncc(-c2ccccc2)[nH]1,test,8,1,1,270426
neg,NEG-C001262,CC(C)(C)CC(C)(C)NC(=O)c1cc(-n2cnnc2)ccc1Cl,test,6,1,1,189416
neg,NEG-C001263,CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,test,1,1,1,543045
neg,NEG-C001265,CC(C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccccc1C#N,test,8,1,1,105990
neg,NEG-C001268,CC(C)(C)CC1CCCN1Cc1ccoc1C(=O)O,test,4,1,1,113192
neg,NEG-C001277,CC(C)(C)Cc1cn[nH]c1CC(=O)O,test,5,1,1,503156
neg,NEG-C001288,CC(C)(C)NC(=O)C1CCN(c2nc(C(F)(F)F)cs2)C1,test,5,1,1,48611
neg,NEG-C001290,CC(C)(C)NC(=O)CCc1ccc2nc(-c3ccccc3)[nH]c2c1,test,4,1,1,289285
neg,NEG-C001293,CC(C)(C)NC(=O)CSc1nc(=O)c(-c2ccccc2)c(N)[nH]1,test,16,1,1,143380
neg,NEG-C001294,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,test,5,1,1,542240
neg,NEG-C001300,CC(C)(C)NC(=O)Nc1ccc(Cl)c(C(=O)O)c1,test,6,1,1,27414
neg,NEG-C001302,CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O,test,5,1,1,416099
neg,NEG-C001312,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,test,9,1,1,110664
neg,NEG-C001315,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1,test,8,1,1,458201
neg,NEG-C001319,CC(C)(C)OC(=O)N1C2CCC1CC(C(=O)O)C2,test,4,1,1,52596
neg,NEG-C001321,CC(C)(C)OC(=O)N1CC(C(=O)Nc2cccc(C(F)(F)F)c2)C1,test,8,1,1,137295
neg,NEG-C001322,CC(C)(C)OC(=O)N1CC(C(=O)O)(C(F)F)C1,test,8,1,1,4838
neg,NEG-C001324,CC(C)(C)OC(=O)N1CC(C(=O)O)OC(C)(C)C1,test,5,1,1,33270
neg,NEG-C001328,CC(C)(C)OC(=O)N1CC2(CC(=O)CC(=O)N2)C1,test,5,1,1,31446
neg,NEG-C001334,CC(C)(C)OC(=O)N1CC2CCCC2(C(=O)O)C1,test,8,1,1,52601
neg,NEG-C001338,CC(C)(C)OC(=O)N1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,test,5,1,1,299069
neg,NEG-C001349,CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ccc(C(=O)O)cc12,test,5,1,1,475348
neg,NEG-C001356,CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cnn(CC3COc4ccccc4O3)c2)C1,test,5,1,1,359308
neg,NEG-C001357,CC(C)(C)OC(=O)N1CCCC(CCC(=O)O)C1,test,1,1,1,53405
neg,NEG-C001358,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,test,5,1,1,470333
neg,NEG-C001362,CC(C)(C)OC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1,test,5,1,1,32674
neg,NEG-C001423,CC(C)(C)OC(=O)NC1(C(=O)O)Cc2ccc(F)cc2C1,test,8,1,1,513899
neg,NEG-C001427,CC(C)(C)OC(=O)NCCNc1nc2cc(Cl)ccc2o1,test,8,1,1,70888
neg,NEG-C001436,CC(C)(C)OC(=O)N[C@@H](CCC(F)(F)F)C(=O)O,test,5,1,1,5146
neg,NEG-C001448,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(N)=S,test,8,1,1,75275
neg,NEG-C001452,CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc2ccccc2c1,test,5,1,1,468877
neg,NEG-C001457,CC(C)(C)OC(=O)N[C@H](CC(=O)O)c1cccc(O)c1,test,5,1,1,510937
neg,NEG-C001465,CC(C)(C)OC(=O)N[C@H](Cc1ccccc1C#N)C(=O)O,test,5,1,1,99564
neg,NEG-C001468,CC(C)(C)OC(=O)Nc1cc(C=O)cc(C(F)(F)F)c1,test,8,1,1,41700
neg,NEG-C001475,CC(C)(C)OC(=O)c1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1,test,8,1,1,94485
neg,NEG-C001489,CC(C)(C)[C@@H]1NC(=O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O,test,16,1,1,417921
neg,NEG-C001490,CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C,test,8,1,1,359952
neg,NEG-C001515,CC(C)(C)c1cc(NC(=O)c2csc3ccccc23)no1,test,5,1,1,126934
neg,NEG-C001516,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,test,6,1,1,475524
neg,NEG-C001523,CC(C)(C)c1ccc(C(=O)NCC(=O)NC(C(=O)O)C2CC2)cc1,test,8,1,1,231122
neg,NEG-C001529,CC(C)(C)c1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1,test,5,1,1,292358
neg,NEG-C001534,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,test,5,1,1,542394
neg,NEG-C001536,CC(C)(C)c1ccc(CN(C(=O)Nc2ccccc2)C2CCS(=O)(=O)C2)cc1,test,8,1,1,343074
neg,NEG-C001538,CC(C)(C)c1ccc(COC(=O)Nc2ccc(F)cc2)cc1,test,4,1,1,530168
neg,NEG-C001544,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,test,8,1,1,464376
neg,NEG-C001555,CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1,test,5,1,1,263522
neg,NEG-C001558,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1,test,8,1,1,354901
neg,NEG-C001559,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-n3ccnc3)cc2)cc1,test,6,1,1,256177
neg,NEG-C001563,CC(C)(C)c1ccc(S(=O)(=O)Nc2cnn(C3CCOC3)c2)cc1,test,4,1,1,190366
neg,NEG-C001569,CC(C)(C)c1coc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,test,8,1,1,112539
neg,NEG-C001572,CC(C)(C)c1csc(CNc2nc(-c3cccnc3)nc3c2CCC3)n1,test,1,1,1,290855
neg,NEG-C001574,CC(C)(C)c1csc(NC(=O)CC2(n3cccc3)CCOCC2)n1,test,5,1,1,233062
neg,NEG-C001582,CC(C)(C)c1ncc(NC(=O)C2CCOCC2)cn1,test,6,1,1,76660
neg,NEG-C001586,CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NC1CCN(C(N)=O)C1,test,5,1,1,267638
neg,NEG-C001587,CC(C)(C)c1nnc(N2CCCC(NS(=O)(=O)C3CC3)C2)s1,test,4,1,1,79426
neg,NEG-C001605,CC(C)(C)n1ncc2c(=O)[nH]c(NCC(O)COc3ccc(F)cc3)nc21,test,8,1,1,224183
neg,NEG-C001614,CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCC(=O)O)ccc1C#N,test,5,1,1,388072
neg,NEG-C001616,CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O,test,9,1,1,273364
neg,NEG-C001617,CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O,test,5,1,1,155348
neg,NEG-C001634,CC(C)(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1,test,5,1,1,260543
neg,NEG-C001644,CC(C)(NC(=O)c1ccc(F)cc1)C(=O)O,test,8,1,1,12850
neg,NEG-C001646,CC(C)(NC(=O)c1ccccc1)C(=O)O,test,6,1,1,14853
neg,NEG-C001648,CC(C)(NS(=O)(=O)c1cccc(C(=O)O)c1)c1nccs1,test,5,1,1,42270
neg,NEG-C001653,CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,test,8,1,1,447796
neg,NEG-C001656,CC(C)(O)C1CC=C(C(=O)OCC2OC(Oc3c(O)cc(C(=O)O)cc3O)C(O)C(O)C2O)CC1,test,10,1,1,359407
neg,NEG-C001671,CC(C)(O)CS(=O)(=O)Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2,test,8,1,1,295221
neg,NEG-C001678,CC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1,test,6,1,1,373880
neg,NEG-C001680,CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1,test,5,1,1,292726
neg,NEG-C001684,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(OC(=O)/C=C\c1ccc(O)cc1)C(=O)OCc1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,test,8,1,1,413109
neg,NEG-C001685,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3c(O)c2O1,test,5,1,1,293822
neg,NEG-C001704,CC(C)/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1,test,8,1,1,62657
neg,NEG-C001705,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(O)cccc1c2=O,test,4,1,1,221125
neg,NEG-C001707,CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1O[C@@H]1O[C@H](COC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,552665
neg,NEG-C001709,CC(C)=CC1C[C@](C)(O)[C@@H]2[C@H]3CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,test,6,1,1,556855
neg,NEG-C001713,CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc(C)c(C=O)c1O,test,8,1,1,360328
neg,NEG-C001715,CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(C(CCC(=O)O)C(=O)O)C3=O)CC1O,test,5,1,1,400649
neg,NEG-C001717,CC(C)=CCC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O,test,8,1,1,409824
neg,NEG-C001725,CC(C)=CCC/C(C)=C/Cc1c(O)ccc2ccc(=O)oc12,test,8,1,1,479958
neg,NEG-C001748,CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1cc(O)cc(O)c1)O2,test,5,1,1,550567
neg,NEG-C001763,CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O,test,6,1,1,356572
neg,NEG-C001766,CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O,test,8,1,1,283867
neg,NEG-C001768,CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3c(O)cc(O)c4c(=O)c(CC=C(C)C)c(-c5ccc(O)cc5O)oc34)C=C(C)C[C@H]2c2ccc(O)cc2O)c1O,test,8,1,1,422403
neg,NEG-C001777,CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,test,5,1,1,376378
neg,NEG-C001781,CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)ccc3c2=O)ccc1O,test,5,1,1,377756
neg,NEG-C001790,CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O,test,8,1,1,379329
neg,NEG-C001800,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,test,5,1,1,543813
neg,NEG-C001802,CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1,test,7,1,1,384971
neg,NEG-C001805,CC(C)C(=O)N1CCCN(C(=O)NC(C)C(F)(F)F)CC1,test,5,1,1,52668
neg,NEG-C001809,CC(C)C(=O)N1CCN(C(=O)NCc2cc(-c3ccc(F)cc3F)on2)CC1,test,5,1,1,258198
neg,NEG-C001811,CC(C)C(=O)N1CCc2cc(Br)c(S(N)(=O)=O)cc21,test,5,1,1,27242
neg,NEG-C001814,CC(C)C(=O)NC(=S)Nc1ccccc1C(=O)N1CCOCC1,test,8,1,1,145787
neg,NEG-C001820,CC(C)C(=O)Nc1cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)ccn1,test,5,1,1,235431
neg,NEG-C001824,CC(C)C(=O)Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1,test,8,1,1,203210
neg,NEG-C001834,CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(-c3ncn[nH]3)c2)c1,test,6,1,1,250169
neg,NEG-C001836,CC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](F)C[C@H]2CO)cs1,test,8,1,1,75213
neg,NEG-C001837,CC(C)C(=O)Nc1nc2cc(NC(=O)C3CCN(S(=O)(=O)N4CCCC4)CC3)ccc2s1,test,4,1,1,325431
neg,NEG-C001838,CC(C)C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccc(Cl)cc1)N2,test,8,1,1,310076
neg,NEG-C001839,CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1,test,8,1,1,158541
neg,NEG-C001843,CC(C)C(=O)OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(N)nc2=O)[C@H](OC(=O)C(C)C)[C@@H]1OC(=O)C(C)C,test,8,1,1,325990
neg,NEG-C001846,CC(C)C(=O)c1c(O)cc(O)c(C(C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O,test,8,1,1,371587
neg,NEG-C001853,CC(C)C(C(=O)Nc1c2c(nn1C)CSC2)n1cccc1,test,14,1,2,106967
neg,NEG-C001856,CC(C)C(C(=O)O)N1C(=O)C2C3c4ccccc4C(Br)(c4ccccc43)C2C1=O,test,8,1,1,348791
neg,NEG-C001868,CC(C)C(C)CC(=O)NS(=O)(=O)c1ccc2c(c1)OCO2,test,8,1,1,74830
neg,NEG-C001869,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1,test,12,1,1,455579
neg,NEG-C001870,CC(C)C(Cn1ccnn1)NC(=O)Cc1cccc2ccccc12,test,8,1,1,259663
neg,NEG-C001873,CC(C)C(NC(=O)C1Cc2ccc(Cl)cc21)C(=O)O,test,5,1,1,65517
neg,NEG-C001880,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,test,4,1,1,151937
neg,NEG-C001883,CC(C)C(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccccc1,test,8,1,1,255927
neg,NEG-C001889,CC(C)C(Nc1nc2c(cnn2C)c(=O)[nH]1)c1ccc(Cl)cc1F,test,8,1,1,129441
neg,NEG-C001904,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2nnc3ccccn23)CC1,test,5,1,1,388537
neg,NEG-C001906,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccnc2)CC1,test,5,1,1,381465
neg,NEG-C001911,CC(C)C1CCc2[nH]c(=O)c(C(=O)O)cc2C1,test,8,1,1,47641
neg,NEG-C001919,CC(C)CC(=O)NCC(=O)O,test,5,1,1,431878
neg,NEG-C001926,CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1,test,6,1,1,401691
neg,NEG-C001927,CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C,test,5,1,1,272769
neg,NEG-C001932,CC(C)CC(=O)n1cc(C(N)=O)c(=O)cc1C(O)c1ccccc1,test,5,1,1,217867
neg,NEG-C001942,CC(C)CC(C(=O)Nc1nc(-c2cccnc2)cs1)n1cccc1,test,8,1,1,219437
neg,NEG-C001949,CC(C)CC(C)n1nccc1NC(=O)N1CC(C)C1,test,5,1,1,79201
neg,NEG-C001951,CC(C)CC(CN(C)C(=O)c1ccncc1Cl)NC(=O)c1ccncc1Cl,test,6,1,1,257959
neg,NEG-C001968,CC(C)CC(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O,test,5,1,1,29666
neg,NEG-C001985,CC(C)CC1NC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)CCCNC1=O,test,1,1,1,273065
neg,NEG-C001986,CC(C)CC1NC(=O)C(Cc2ccc(O)cc2)NC1=O,test,5,1,1,105895
neg,NEG-C001998,CC(C)CCNC(=O)C1(C)CCc2ccccc2C(=O)N1CCc1c[nH]c2ccccc12,test,8,1,1,395003
neg,NEG-C002015,CC(C)CN(C[C@@H](OP(=O)(O)O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,test,29,1,1,382273
neg,NEG-C002016,CC(C)CN1C(=O)/C(=C/C(=O)O)c2cccc(F)c21,test,5,1,1,61401
neg,NEG-C002020,CC(C)CN1CC(C(=O)Nc2nnc(-c3cccnc3)s2)CC1=O,test,13,1,2,140157
neg,NEG-C002025,CC(C)CN1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1,test,8,1,1,189757
neg,NEG-C002029,CC(C)CNC(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)nc2)CC1,test,5,1,1,194724
neg,NEG-C002030,CC(C)CNC(=O)Cn1cnc(-c2ccc(F)cc2)cc1=O,test,4,1,1,134191
neg,NEG-C002038,CC(C)CNS(=O)(=O)c1ccc(-c2nnc(C3CC3)o2)o1,test,5,1,1,47188
neg,NEG-C002039,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1,test,4,1,1,517997
neg,NEG-C002042,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,test,8,1,1,463990
neg,NEG-C002045,CC(C)CS(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1,test,8,1,1,264461
neg,NEG-C002067,CC(C)C[C@H](NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O,test,11,1,1,72829
neg,NEG-C002075,CC(C)C[C@H](NC(=O)Cn1ncc2ccccc2c1=O)C(=O)O,test,5,1,1,139139
neg,NEG-C002089,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O,test,5,1,1,419003
neg,NEG-C002091,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,test,5,1,1,404082
neg,NEG-C002095,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,test,5,1,1,458858
neg,NEG-C002103,CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)C[C@H]4N(C)C3)(C(C)C)C(=O)N12,test,5,1,1,498609
neg,NEG-C002109,CC(C)Cc1cc(-c2nn3c(CSC(C)C)nnc3s2)n[nH]1,test,8,1,1,76307
neg,NEG-C002117,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,test,4,1,1,475497
neg,NEG-C002135,CC(C)Cn1nc(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c2ccccc2c1=O,test,5,1,1,366208
neg,NEG-C002136,CC(C)Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2=O)c1C(F)F,test,5,1,1,254740
neg,NEG-C002137,CC(C)Cn1ncc(C(=O)NCC2(O)CCCCCC2)c1C(F)F,test,8,1,1,196295
neg,NEG-C002144,CC(C)Cn1nnc2c1CC(C(=O)O)CC2,test,7,1,1,17910
neg,NEG-C002151,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,test,4,1,1,551538
neg,NEG-C002155,CC(C)N(Cc1ccccn1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,test,8,1,1,170306
neg,NEG-C002165,CC(C)N1N=C(C(=O)O)CCC1=O,test,5,1,1,435788
neg,NEG-C002183,CC(C)NC(=O)c1ccc(C(=O)O)cc1,test,5,1,1,14860
neg,NEG-C002188,CC(C)NCC(O)c1cc(O)cc(O)c1,test,10,1,1,18284
neg,NEG-C002197,CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1,test,13,1,1,312120
neg,NEG-C002206,CC(C)OC(=O)c1ccc2c(c1)[nH]c(=O)n2-c1ccc(F)cc1,test,4,1,1,161923
neg,NEG-C002210,CC(C)OCCCN1C(=O)CCC1c1c[nH]c2ccccc12,test,11,1,1,230603
neg,NEG-C002212,CC(C)OCCCNC(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2,test,8,1,1,196602
neg,NEG-C002217,CC(C)Oc1cc(C(=O)O)sc1Cl,test,16,1,1,502388
neg,NEG-C002223,CC(C)Oc1ccc(C(=O)NCC2(O)Cc3ccccc3C2)cc1,test,5,1,1,291116
neg,NEG-C002224,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,test,8,1,1,469371
neg,NEG-C002225,CC(C)Oc1ccc(C(=O)NCCn2ncc3c(NCc4ccc(F)cc4)ncnc32)cc1,test,8,1,1,366428
neg,NEG-C002227,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,test,4,1,1,482184
neg,NEG-C002244,CC(C)Oc1ncc(C(=O)O)cc1Cl,test,8,1,1,558968
neg,NEG-C002259,CC(C)Sc1ccc(CC(=O)Nc2cc3c(cc2F)N(C)S(=O)(=O)N3C)cc1,test,8,1,1,258448
neg,NEG-C002261,CC(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)n1nnc2ccccc2c1=O,test,5,1,1,336572
neg,NEG-C002279,CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O,test,8,1,1,436344
neg,NEG-C002281,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,test,5,1,1,511149
neg,NEG-C002283,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21,test,13,1,1,508369
neg,NEG-C002284,CC(C)[C@H](N=C(NS(=O)(=O)c1ccc(Cl)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O,test,8,1,1,391883
neg,NEG-C002289,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,test,5,1,1,490430
neg,NEG-C002295,CC(C)[C@H](NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)O,test,5,1,1,356660
neg,NEG-C002299,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,test,5,1,1,507830
neg,NEG-C002301,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CF,test,5,1,1,227091
neg,NEG-C002303,CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,test,20,1,1,407698
neg,NEG-C002320,CC(C)c1c(O)cc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=O,test,13,1,1,242710
neg,NEG-C002321,CC(C)c1c(O)cc(/C=C/c2ccccc2)cc1O,test,5,1,1,173561
neg,NEG-C002325,CC(C)c1cc(/C=C(\C#N)C(N)=O)cc(C(C)C)c1O,test,6,1,1,142191
neg,NEG-C002328,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1,test,5,1,1,456729
neg,NEG-C002330,CC(C)c1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)n[nH]1,test,5,1,1,110984
neg,NEG-C002331,CC(C)c1cc(C(=O)N2CCc3occc3C2C(=O)O)on1,test,5,1,1,457335
neg,NEG-C002340,CC(C)c1cc(C(=O)O)c2cnn(C(C)C)c2n1,test,8,1,1,46843
neg,NEG-C002344,CC(C)c1cc(C(=O)O)on1,test,4,1,1,434597
neg,NEG-C002352,CC(C)c1cc(NCCN(C)C)n2c(nc3ccccc32)c1C#N,test,8,1,1,262636
neg,NEG-C002361,CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCCc4cccs4)ccn3n2)cc1,test,3,1,1,367299
neg,NEG-C002376,CC(C)c1ccc(C(=O)N[C@@H]2CCCC[C@H]2O)c(O)c1,test,6,1,1,151892
neg,NEG-C002382,CC(C)c1ccc(Cl)c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)c1,test,5,1,1,150156
neg,NEG-C002385,CC(C)c1ccc(NC(=O)CCC(=O)NCCN2CCCC2)cc1,test,5,1,1,271866
neg,NEG-C002388,CC(C)c1ccc(NC(=O)c2cccc(-n3cnnn3)c2)cc1,test,8,1,1,523208
neg,NEG-C002404,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,test,16,1,1,121229
neg,NEG-C002405,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,test,6,1,1,534756
neg,NEG-C002417,CC(C)c1csc(-c2csc(S(=O)(=O)NCc3ccccc3)c2)n1,test,5,1,1,171443
neg,NEG-C002418,CC(C)c1csc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)n1,test,6,1,1,315804
neg,NEG-C002419,CC(C)c1n[nH]c(CN2CCN(c3cccc4[nH]c(=O)[nH]c34)CC2)n1,test,8,1,1,191604
neg,NEG-C002426,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,test,8,1,1,463563
neg,NEG-C002444,CC(C)c1nccc(N2CCN(C(=O)c3cccc(O)c3)CC2)n1,test,6,1,1,225098
neg,NEG-C002448,CC(C)c1ncsc1C(=O)O,test,5,1,1,434484
neg,NEG-C002457,CC(C)c1nnc2ccc(NC(=O)NC3CC(c4cccc(F)c4)C3)cn12,test,5,1,1,286558
neg,NEG-C002458,CC(C)c1nnc2ccc(SCC(=O)Nc3ccccc3)nn12,test,13,1,1,132085
neg,NEG-C002465,CC(C)c1nsc(CN2CCC(NS(C)(=O)=O)C2)n1,test,5,1,1,19128
neg,NEG-C002474,CC(C)n1c(NCc2ccc(Br)cc2)nc2ccccc21,test,8,1,1,169774
neg,NEG-C002486,CC(C)n1cnc(S(=O)(=O)NCC2(O)Cc3ccccc3C2)c1,test,10,1,1,145741
neg,NEG-C002487,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1,test,5,1,1,449463
neg,NEG-C002495,CC(C)n1nc(-c2ccco2)cc1NC(=O)Cc1cncnc1,test,8,1,1,131663
neg,NEG-C002498,CC(C)n1ncc(C(=O)O)c1C(F)(F)F,test,5,1,1,438772
neg,NEG-C002502,CC(C)n1ncc2cc(C(=O)O)cnc21,test,5,1,1,1440
neg,NEG-C002520,CC(CC(=O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(=O)C(C)(C)C1CC3=O)C(=O)O,test,8,1,1,406892
neg,NEG-C002539,CC(CCC1C(C(=O)O)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,272573
neg,NEG-C002542,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,test,5,1,1,520514
neg,NEG-C002549,CC(CCc1ccccc1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,test,8,1,1,313510
neg,NEG-C002554,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1,test,8,1,1,508500
neg,NEG-C002557,CC(CN1CCCC1=O)NC(=O)NCc1ccc(S(C)(=O)=O)cc1,test,5,1,1,151071
neg,NEG-C002561,CC(CNC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)O,test,8,1,1,450385
neg,NEG-C002567,CC(CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)O,test,8,1,1,49068
neg,NEG-C002569,CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1,test,4,1,1,94029
neg,NEG-C002576,CC(CS(C)(=O)=O)Nc1ncnc2ccsc12,test,5,1,1,3268
neg,NEG-C002581,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,test,5,1,1,529143
neg,NEG-C002588,CC(Cc1cnc[nH]1)C(=O)O,test,5,1,1,557654
neg,NEG-C002591,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,test,8,1,1,512005
neg,NEG-C002598,CC(Cn1cncn1)C(=O)Nc1ccc(Br)cc1,test,14,1,1,24797
neg,NEG-C002604,CC(F)(F)c1ccc(Cn2cc(CCNC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)nc1,test,5,1,1,341864
neg,NEG-C002606,CC(N)=NCCC[C@H](N)C(=O)O,test,5,1,1,432009
neg,NEG-C002610,CC(N)CC(=O)Nc1ccc2c(c1)CCN2C(=O)c1cccnc1,test,4,1,1,218484
neg,NEG-C002611,CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,test,24,1,1,50469
neg,NEG-C002614,CC(NC(=O)C(N)CC(O)C(=O)O)C(O)C12CC1CC=CC2=O,test,5,1,1,110814
neg,NEG-C002617,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1,test,8,1,1,464110
neg,NEG-C002619,CC(NC(=O)C1(O)CC1)c1ccc(-n2ccnc2)cc1,test,8,1,1,96014
neg,NEG-C002620,CC(NC(=O)C1(S(C)(=O)=O)CCC1)c1cccnc1,test,5,1,1,48909
neg,NEG-C002621,CC(NC(=O)C1(c2ccc(F)cc2F)CCCC1)c1ncn[nH]1,test,5,1,1,133732
neg,NEG-C002628,CC(NC(=O)C1CCN(C(=O)N(C)C)CC1)c1ncc(C(=O)O)s1,test,5,1,1,111257
neg,NEG-C002640,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,test,5,1,1,488020
neg,NEG-C002648,CC(NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C)c1ccccc1,test,5,1,1,306168
neg,NEG-C002661,CC(NC(=O)NC(c1nccn1C)c1nccn1C)[C@@H]1C[C@H](C(=O)O)C1(C)C,test,5,1,1,271532
neg,NEG-C002664,CC(NC(=O)Nc1cc(C2CCCOC2)nn1C)c1cccs1,test,8,1,1,149168
neg,NEG-C002665,CC(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(C#N)cc1,test,7,1,1,200709
neg,NEG-C002672,CC(NC(=O)c1cc(-c2ccc(Cl)cc2)cn1C)c1cccnc1,test,4,1,1,244815
neg,NEG-C002676,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1,test,8,1,1,537547
neg,NEG-C002686,CC(NC(=O)c1ccc2cn[nH]c2c1)C(=O)N1CCCC1,test,8,1,1,99965
neg,NEG-C002689,CC(NC(=O)c1cccc2c1CCN2C(=O)Nc1ccccc1)c1cccnc1,test,5,1,1,351145
neg,NEG-C002695,CC(NC(=O)c1ccco1)C(=O)N1CCCC(CCC(=O)O)C1,test,8,1,1,148685
neg,NEG-C002696,CC(NC(=O)c1cccs1)c1ccc(Br)cc1,test,5,1,1,37788
neg,NEG-C002703,CC(NC(=O)c1cn[nH]c1-c1cccc(Cl)c1)c1ccc[nH]1,test,5,1,1,122644
neg,NEG-C002704,CC(NC(=O)c1cn[nH]c1-c1ccccc1F)c1ccc(NC(=O)c2ccncc2)cc1,test,8,1,1,362261
neg,NEG-C002705,CC(NC(=O)c1cn[nH]c1-c1cccnc1)c1ccc(Cl)cc1,test,5,1,1,161308
neg,NEG-C002707,CC(NC(=S)NNC(=O)c1ccc(Cl)s1)c1ccccc1,test,10,1,1,60509
neg,NEG-C002711,CC(NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2)c1nnc2ccccn12,test,8,1,1,250358
neg,NEG-C002713,CC(NS(=O)(=O)c1ccc(Br)s1)c1ccccc1,test,5,1,1,23388
neg,NEG-C002715,CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,test,8,1,1,479858
neg,NEG-C002738,CC(O)(CC(=O)NCC(=O)O)CC(=O)OC1C(O)CC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CO)CCC(O)C(C)(C)O)C1(C)C(O)C3,test,8,1,1,499376
neg,NEG-C002745,CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1,test,8,1,1,257089
neg,NEG-C002752,CC(O)(CN1C(=O)C(C)(C)c2ccccc21)C(=O)O,test,8,1,1,70296
neg,NEG-C002756,CC(O)(CNC(=O)C1(c2cccs2)CCCC1)Cc1ccsc1,test,4,1,1,229731
neg,NEG-C002759,CC(O)(CNC(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1)C(=O)O,test,8,1,1,103481
neg,NEG-C002762,CC(O)(CNC(=O)CSc1ccc(F)cc1)c1ccco1,test,8,1,1,93142
neg,NEG-C002778,CC(O)(CNC(=O)c1ccc(-n2ccnc2)nc1)C(=O)O,test,8,1,1,42443
neg,NEG-C002785,CC(O)(CNC(=O)c1cccs1)c1ccc2c(c1)OCO2,test,8,1,1,91650
neg,NEG-C002796,CC(O)(CNS(=O)(=O)c1cccc2ccccc12)c1ccco1,test,8,1,1,169669
neg,NEG-C002797,CC(O)(CNc1nc2cnccc2s1)c1cc2ccccc2s1,test,8,1,1,162574
neg,NEG-C002799,CC(O)(CO)CCCC(C)(O)c1ccc(C(=O)O)cc1O,test,5,1,1,111949
neg,NEG-C002801,CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,test,13,1,1,200117
neg,NEG-C002809,CC(O)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C,test,5,1,1,499215
neg,NEG-C002810,CC(O)C(=O)NC(C)(CO)Cn1cnc2ccccc21,test,5,1,1,73570
neg,NEG-C002822,CC(O)CCCCCCC(CCC(=O)O)C(=O)O,test,5,1,1,53757
neg,NEG-C002832,CC(O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,test,8,1,1,110643
neg,NEG-C002851,CC(Oc1ccc2c(c1)CCC2)C(=O)O,test,5,1,1,27166
neg,NEG-C002862,CC(Oc1ccccc1)C(=O)NCC(O)C(=O)O,test,8,1,1,28663
neg,NEG-C002886,CC(c1ccccc1)N1C(=O)C(Cc2c[nH]c3ccccc23)NC1=S,test,8,1,1,280465
neg,NEG-C002892,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1,test,4,1,1,542404
neg,NEG-C002894,CC(c1nnnn1C)S(=O)(=O)c1ccc(Br)cc1,test,5,1,1,1078
neg,NEG-C002915,CC1(C(=O)NCc2ccc3c(c2)OCO3)CCN(C(=O)c2ccccc2C(F)(F)F)CC1,test,4,1,1,352013
neg,NEG-C002927,CC1(C(=O)O)CCCN(C(=O)CCC(F)(F)F)C1,test,8,1,1,17237
neg,NEG-C002942,CC1(C)C(=O)N2c3ccccc3[C@]3(CC(n4cnc5ccccc5c4=O)C(=O)O3)[C@H]2N1O,test,5,1,1,349406
neg,NEG-C002944,CC1(C)C(=O)NCCN1Cc1ccsc1C(=O)O,test,5,1,1,29385
neg,NEG-C002960,CC1(C)C=Cc2c(ccc(-c3coc4cc(O)ccc4c3=O)c2O)O1,test,6,1,1,275957
neg,NEG-C002961,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1,test,8,1,1,278802
neg,NEG-C002962,CC1(C)C=Cc2c(ccc3c2OC[C@@H](c2ccc(O)cc2O)C3)O1,test,5,1,1,283846
neg,NEG-C002972,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1O,test,8,1,1,356543
neg,NEG-C002976,CC1(C)CC(=O)CC(=NNC(=O)CCC(=O)Nc2ccccc2)C1,test,8,1,1,228333
neg,NEG-C002977,CC1(C)CC(=O)c2c(O)cc(=O)n(-c3ccc(F)cc3)c2C1,test,4,1,1,164436
neg,NEG-C002979,CC1(C)CC(=O)c2sc(NC(=O)c3c(F)cccc3F)nc2C1,test,8,1,1,120341
neg,NEG-C002980,CC1(C)CC(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)C1,test,8,1,1,50086
neg,NEG-C002981,CC1(C)CC(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1,test,8,1,1,106249
neg,NEG-C002994,CC1(C)CC(c2cccc(N3CCOCC3)c2)Nc2ccc(C(=O)NS(=O)(=O)C3CC3)cc21,test,12,1,2,380722
neg,NEG-C002999,CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3,test,4,1,1,111725
neg,NEG-C003017,CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,test,6,1,1,499764
neg,NEG-C003021,CC1(C)CCCC2(C)C1CC=C1C(=O)OC(O)C12O,test,5,1,1,111705
neg,NEG-C003033,CC1(C)CC[C@]2(C(=O)O)CCC3=C(CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,test,8,1,1,555405
neg,NEG-C003034,CC1(C)CC[C@]2(C(=O)O)CCC3=C([C@@H](CCl)C[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O)[C@@](C)(C(=O)O)[C@@H]5CC[C@@]34C)[C@@H]2C1,test,3,1,1,407248
neg,NEG-C003036,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,test,6,1,1,416463
neg,NEG-C003054,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(CO)C(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@@H]2C1,test,5,1,1,499170
neg,NEG-C003055,CC1(C)CC[C@]2(C(=O)O)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,test,8,1,1,416769
neg,NEG-C003058,CC1(C)CC[C@]2(C(=O)O)[C@H](O)C[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,test,6,1,1,500052
neg,NEG-C003067,CC1(C)CC[C@]2(C(=O)OC3OC(CO)C(O)C(O)C3O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@H](OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)[C@@H]2C1,test,6,1,1,421024
neg,NEG-C003070,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)C5CC[C@]43C)C2C1,test,4,1,1,421016
neg,NEG-C003074,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)C2C1,test,5,1,1,425915
neg,NEG-C003080,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O[C@@H]7O[C@@H](CO)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,test,3,1,1,423338
neg,NEG-C003083,CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(=O)O)C5CC[C@]43C)[C@@H]2C1,test,6,1,1,426763
neg,NEG-C003087,CC1(C)CCc2[nH]c(=O)c(C(=O)NCc3ccc(N4CCCC4)nc3)cc2C1,test,5,1,1,343265
neg,NEG-C003106,CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Br)cc2)=N1,test,1,1,1,330963
neg,NEG-C003119,CC1(C)OC(c2ccc(S(N)(=O)=O)cc2)=C(c2cccc(F)c2)C1=O,test,8,1,1,203860
neg,NEG-C003127,CC1(C)O[C@@H]2[C@@H](CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@@H]23)O1,test,5,1,1,506414
neg,NEG-C003141,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,test,5,1,1,525934
neg,NEG-C003147,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,test,18,1,1,135132
neg,NEG-C003170,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,test,8,1,1,513851
neg,NEG-C003176,CC1(CO)CC(O)[C@]2(C(=O)O)CCC34CC3(C=CC3[C@]5(C)C(CC[C@]34C)C(C)(CO)[C@@H](O)[C@H](O)[C@@H]5O)C2C1,test,5,1,1,498272
neg,NEG-C003179,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1,test,4,1,1,489666
neg,NEG-C003182,CC1(NC(=O)c2cc(-c3cccc(Cl)c3)no2)CCOCC1,test,6,1,1,462186
neg,NEG-C003184,CC1(NC(=O)c2ccc3c(c2)S(=O)(=O)Nc2ncnn2-3)CCC1,test,8,1,1,64542
neg,NEG-C003185,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1,test,8,1,1,449881
neg,NEG-C003186,CC1(NC(=O)c2cnc(-c3ccccc3)s2)CCOCC1,test,5,1,1,134555
neg,NEG-C003187,CC1(NC(=O)c2csc(S(N)(=O)=O)c2)CCOC1,test,8,1,1,4513
neg,NEG-C003189,CC1(NS(=O)(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1,test,5,1,1,38072
neg,NEG-C003205,CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O,test,11,1,1,11032
neg,NEG-C003219,CC1(c2ccccc2)CC(NC(=O)Cc2ccc(-n3cnnn3)cc2)C1,test,5,1,1,285174
neg,NEG-C003224,CC12CC34CC(O)C5C(CO)(CO)CC(=O)CC5(C)C3CC1C2C4,test,5,1,1,301415
neg,NEG-C003235,CC1=C(C#N)[C@@H](c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1,test,5,1,1,328624
neg,NEG-C003239,CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1,test,8,1,1,303458
neg,NEG-C003240,CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1,test,8,1,1,361507
neg,NEG-C003273,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,test,5,1,1,527816
neg,NEG-C003274,CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(CCCO)nc2N1,test,5,1,1,177554
neg,NEG-C003279,CC1=C(CCCCC(=O)O)COC1=O,test,5,1,1,503101
neg,NEG-C003281,CC1=C(O)C(=O)C23CC(=O)CCC2C=CC(C)C3C1=O,test,5,1,1,462837
neg,NEG-C003283,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,test,4,1,1,487045
neg,NEG-C003294,CC1=C2C(=O)C=C(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1,test,8,1,1,488758
neg,NEG-C003313,CC1=CC(C)CN(S(=O)(=O)c2ccc(C(=O)O)c(C)c2)C1,test,8,1,1,104907
neg,NEG-C003315,CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O,test,5,1,1,484921
neg,NEG-C003319,CC1=CC[C@]2(C)C(=O)C(O)=C([C@H](C)CO)[C@H]2C/C=C(\C)[C@@H](O)CC/C(C)=C/CC1,test,5,1,1,382712
neg,NEG-C003323,CC1=C[C@H]2c3c(O)cc(-c4cc5ccc(O)cc5o4)cc3O[C@@]3(c4ccc(O)cc4O)Oc4cc(O)ccc4[C@H](C1)[C@@H]23,test,8,1,1,413606
neg,NEG-C003328,CC1=NCCc2c1[nH]c1cc(O)ccc21,test,5,1,1,505431
neg,NEG-C003331,CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(O)(c2cccnc2)C1,test,1,1,1,289558
neg,NEG-C003334,CC1=NN(c2ccccc2)C(=O)C1,test,10,1,1,502668
neg,NEG-C003335,CC1=NN(c2ccccc2)C(=O)C1/C(=N/NC(=O)c1ccc(Cl)cc1)C(F)(F)F,test,8,1,1,239142
neg,NEG-C003341,CC1=NOC(CNc2nc(-c3cccnc3)nc3c2CCC3)C1,test,4,1,1,176752
neg,NEG-C003356,CC1C(OC(=O)c2ccccc2)C(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,test,5,1,1,358262
neg,NEG-C003359,CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,test,8,1,1,540824
neg,NEG-C003363,CC1CC(=O)C2=C(CCC3(O)C2C(=O)c2cccc(O)c2C3O)C1,test,5,1,1,254585
neg,NEG-C003364,CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O,test,5,1,1,534232
neg,NEG-C003373,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NC(C)(CO)C1CC1)C2=O,test,6,1,1,272659
neg,NEG-C003376,CC1CC(C)CC2(C1)NC(=O)N(CC(=O)Nc1ccc3nccnc3c1)C2=O,test,8,1,1,290653
neg,NEG-C003395,CC1CC1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1,test,8,1,1,137759
neg,NEG-C003397,CC1CC2OCC3(O)CCC(O)C(C14CC(c1ccoc1)OC4=O)C23CO,test,5,1,1,297471
neg,NEG-C003402,CC1CCC(N2CC(C(=O)O)CC2=O)CC1,test,5,1,1,32339
neg,NEG-C003409,CC1CCC(O)(c2nc(CS(=O)(=O)NC3CC3)no2)CC1,test,5,1,1,52157
neg,NEG-C003410,CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1,test,8,1,1,136252
neg,NEG-C003417,CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O,test,5,1,1,540909
neg,NEG-C003430,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3,test,6,1,1,548128
neg,NEG-C003445,CC1CCCCC1CC(=O)N1CCCC(Cc2nn[nH]n2)C1,test,5,1,1,154622
neg,NEG-C003447,CC1CCCCC1NC(=O)C1COCC(=O)N1Cc1cccs1,test,1,1,1,192748
neg,NEG-C003448,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,test,8,1,1,470582
neg,NEG-C003450,CC1CCCCCCCc2cc(O)cc(O)c2C(=O)O1,test,5,1,1,149978
neg,NEG-C003460,CC1CCCN(CCCNC(=O)c2nc(CCS(=O)(=O)c3ccc(F)cc3)no2)C1,test,5,1,1,297707
neg,NEG-C003465,CC1CCCN(c2cc(C(=O)O)ccn2)C1,test,4,1,1,29135
neg,NEG-C003475,CC1CCN(C(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)C1,test,8,1,1,175407
neg,NEG-C003479,CC1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1,test,5,1,1,30295
neg,NEG-C003481,CC1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1,test,8,1,1,217122
neg,NEG-C003482,CC1CCN(C(CNC(=O)c2ccccc2Cn2cncn2)c2ccccc2)CC1,test,4,1,1,369466
neg,NEG-C003484,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,test,4,1,1,480843
neg,NEG-C003496,CC1CC[C@]2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CC[C@]43C)C2C1C,test,5,1,1,423818
neg,NEG-C003511,CC1CN(C(=O)C(C)NS(=O)(=O)c2cccc(Cl)c2)CC(C)O1,test,5,1,1,107776
neg,NEG-C003529,CC1CN(S(=O)(=O)c2ccc(C(=O)Nc3cc(Cl)cc(Cl)c3)cc2)CC(C)O1,test,5,1,1,251257
neg,NEG-C003533,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O,test,5,1,1,449473
neg,NEG-C003539,CC1Cc2cc(C(=O)O)ccc2N1S(C)(=O)=O,test,8,1,1,15206
neg,NEG-C003541,CC1Cc2cc(O)c(O)cc2C(c2ccc(O)c(O)c2)C1C,test,5,1,1,219852
neg,NEG-C003542,CC1Cc2cc(S(=O)(=O)NC3CC(Cn4cccn4)C3)ccc2O1,test,8,1,1,183591
neg,NEG-C003546,CC1Cc2ccccc2N1C1CCN(C(=O)C2CCCN(C(=O)c3ccc4[nH]ncc4c3)C2)CC1,test,5,1,1,399611
neg,NEG-C003561,CC1OC(CC(=O)O)CC23OC12C(=O)c1c(O)cccc1C3=O,test,5,1,1,122259
neg,NEG-C003576,CC1OC(OC2C(OC3C(OC4C(OC5CCC6(C)C(CCC7(C)C6CC=C6C8CC(C)(C(=O)O)CCC8(C)CCC67C)C5(C)CO)OC(C(=O)O)C(O)C4O)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,test,6,1,1,557027
neg,NEG-C003597,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,test,4,1,1,484625
neg,NEG-C003598,CC1Oc2ccc(S(=O)(=O)N3CCOc4ccccc43)cc2NC1=O,test,8,1,1,164877
neg,NEG-C003602,CC1Oc2ccccc2OC1C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,test,8,1,1,214086
neg,NEG-C003605,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O,test,9,1,2,503435
neg,NEG-C003606,CC1SC2(C(=O)Nc3ccccc32)N(c2ccc3ccccc3c2)C1=O,test,8,1,1,303657
neg,NEG-C003607,CC1Sc2ccc(C(=O)O)cc2NC1=O,test,8,1,1,9885
neg,NEG-C003608,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3,test,5,1,1,549096
neg,NEG-C003609,CC1c2nnc(C3CCCC3)n2CCN1C(=O)Nc1ccn(Cc2ccncc2)n1,test,5,1,1,322375
neg,NEG-C003612,CCC(=O)N1CCC(C(=O)O)C1,test,8,1,1,501695
neg,NEG-C003620,CCC(=O)N1CCCCC1C(=O)O,test,4,1,1,442903
neg,NEG-C003625,CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1,test,5,1,1,319594
neg,NEG-C003626,CCC(=O)N1CCc2ccc(NC(=O)Nc3ccccc3F)cc2C1,test,8,1,1,251861
neg,NEG-C003628,CCC(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1,test,5,1,1,207211
neg,NEG-C003633,CCC(=O)N[C@@H]1CC[C@H](C(=O)O)C1,test,8,1,1,442921
neg,NEG-C003638,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,test,5,1,1,524076
neg,NEG-C003640,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,test,8,1,1,517419
neg,NEG-C003649,CCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1OC)C(C(=O)N1CCCCC1)C2,test,4,1,1,387931
neg,NEG-C003657,CCC(=O)Nc1nn(CC(C)C)c2nc3ccc(OC)cc3cc12,test,4,1,1,225433
neg,NEG-C003669,CCC(C(=O)NCCC(O)c1ccc2c(c1)OCO2)c1ccccc1,test,5,1,1,291319
neg,NEG-C003702,CCC(C)(C)CNC(=O)N1CCS(=O)(=NS(C)(=O)=O)CC1,test,8,1,1,34168
neg,NEG-C003703,CCC(C)(C)N=C(N)NC#N,test,8,1,1,431965
neg,NEG-C003704,CCC(C)(C)N=C(NC#N)Nc1cccnc1,test,5,1,1,506135
neg,NEG-C003707,CCC(C)(O)C1(C(=O)O)COC(=O)C1,test,8,1,1,442673
neg,NEG-C003715,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,test,5,1,1,550730
neg,NEG-C003717,CCC(C)/C=C/C=C/CC(C)CC(C)/C=C/C=C/C(O)C(CO)C(=O)NC(CCCCN=C(N)N)C(=O)O,test,5,1,1,404720
neg,NEG-C003720,CCC(C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,test,8,1,1,361100
neg,NEG-C003726,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,test,8,1,1,548384
neg,NEG-C003727,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,test,13,1,1,525759
neg,NEG-C003731,CCC(C)C(NC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1,test,8,1,1,259639
neg,NEG-C003733,CCC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1nc2ccccc2[nH]1,test,8,1,1,313930
neg,NEG-C003742,CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O,test,8,1,1,425086
neg,NEG-C003750,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,test,1,1,1,452343
neg,NEG-C003754,CCC(C)NS(=O)(=O)c1c(C)[nH]c(C)c1-c1nnc(C)o1,test,8,1,1,51623
neg,NEG-C003764,CCC(C)c1ccc(NC(=O)Cn2nc(C(F)F)cc2C)cc1,test,8,1,1,182332
neg,NEG-C003766,CCC(C)c1ccccc1NC(=O)c1ccc2nsnc2c1,test,8,1,1,168381
neg,NEG-C003780,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,test,5,1,1,494391
neg,NEG-C003789,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,test,8,1,1,463730
neg,NEG-C003792,CCC(CC)C1CC(NC(=O)c2ccc(C#N)c(Cl)c2)CCO1,test,6,1,1,226728
neg,NEG-C003806,CCC(CNc1ncnc2cnccc12)(OC)c1ccccc1,test,4,1,1,218348
neg,NEG-C003812,CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,test,1,1,1,12907
neg,NEG-C003813,CCC(N)(C(=O)O)c1cccc(Cl)c1,test,2,1,1,2382
neg,NEG-C003819,CCC(NC(=O)CC(NC(=O)C(CO)NC(=O)C(CC)NC(=O)c1ccc[nH]1)c1ccccc1)C(=O)O,test,8,1,1,381533
neg,NEG-C003829,CCC(NC(=O)c1cc2cc(OC)ccc2n1C)C(=O)NCCc1c[nH]c2ccccc12,test,5,1,1,378907
neg,NEG-C003837,CCC(Nc1ccc(C)cc1C)C(=O)N/N=C/c1cccc(C)n1,test,10,1,2,264722
neg,NEG-C003840,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)OC(C)CC3CCC(C(C)C(=O)OC(C)CC4CCC(C(C)C(=O)O)O4)O3)O2)O1,test,8,1,1,555974
neg,NEG-C003841,CCC(O)CC1CCC(C(C)C(=O)OC(CC)CC2CCC(C(C)C(=O)O)O2)O1,test,5,1,1,347297
neg,NEG-C003845,CCC(Sc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1,test,8,1,1,207845
neg,NEG-C003856,CCC1(C(=O)N2CCc3c(cccc3C(=O)O)C2)CC1,test,5,1,1,140670
neg,NEG-C003860,CCC1(C(=O)O)CCN(S(=O)(=O)c2cncc(F)c2)CC1,test,8,1,1,46789
neg,NEG-C003868,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O,test,8,1,1,480592
neg,NEG-C003889,CCC1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)c(I)c1,test,8,1,1,98959
neg,NEG-C003895,CCC1CC(C(=O)Nc2c[nH]c(C(N)=O)c2)CCO1,test,8,1,1,50094
neg,NEG-C003898,CCC1CCC(O)(C(=O)O)CC1,test,8,1,1,443213
neg,NEG-C003900,CCC1CCCCN1C(=O)Cc1csc(NC(=O)C2CC2)n1,test,11,1,1,150444
neg,NEG-C003901,CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1,test,4,1,1,395327
neg,NEG-C003904,CCC1CCc2nc(NC(=O)CN(C)S(C)(=O)=O)sc2C1,test,8,1,1,52070
neg,NEG-C003915,CCC1SC(CC)C(=O)N(CC(=O)NC2CCCCC2)C1=O,test,8,1,1,154114
neg,NEG-C003919,CCC1c2ccccc2CCN1C(=O)Cc1ccc(-n2cnnn2)cc1,test,2,1,1,285194
neg,NEG-C003925,CCCC(=O)N1CCCCC1C(=O)Nc1nc2ccccc2[nH]1,test,5,1,1,187643
neg,NEG-C003932,CCCC(=O)NCC(c1ccc(OCC)c(OC)c1)c1c[nH]c2ccccc12,test,8,1,1,357658
neg,NEG-C003937,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccncc2)c1,test,4,1,1,125577
neg,NEG-C003939,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,test,8,1,1,522760
neg,NEG-C003959,CCCC(CCC)C(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(F)cc3)=C2C)CC1,test,5,1,1,359981
neg,NEG-C003960,CCCC(CCC)C(=O)NCCc1c[nH]c2ccc(C)cc12,test,4,1,1,271090
neg,NEG-C003966,CCCC(N)C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1,test,5,1,1,49284
neg,NEG-C003968,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1,test,5,1,1,549549
neg,NEG-C003970,CCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,test,8,1,1,66567
neg,NEG-C003972,CCCC1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(OC)cc1O)C(O)C2,test,5,1,1,341712
neg,NEG-C003974,CCCC1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C(N)=O)C1,test,5,1,1,173773
neg,NEG-C003988,CCCCC(=O)Nc1nnc(Cc2ccc(Cl)cc2Cl)s1,test,5,1,1,62836
neg,NEG-C003999,CCCCC(CC)COC(=O)c1ccccc1C(=O)O,test,5,1,1,149964
neg,NEG-C004004,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,test,5,1,1,525908
neg,NEG-C004007,CCCCC(NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)O,test,13,1,2,106224
neg,NEG-C004013,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,test,13,1,1,379074
neg,NEG-C004023,CCCCCC(=O)N1CCS(=O)(=O)CC1C(=O)O,test,5,1,1,18955
neg,NEG-C004024,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC,test,6,1,1,397044
neg,NEG-C004033,CCCCCC/C=C\CCCCCCCc1cccc(O)c1C(=O)O,test,6,1,1,546589
neg,NEG-C004034,CCCCCC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1,test,13,1,1,112479
neg,NEG-C004037,CCCCCCC(C(=O)O)C(O)CC(=O)O,test,5,1,1,19214
neg,NEG-C004040,CCCCCCC(O)CCCCCC/C=C/[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H](N)C(=O)O,test,8,1,1,347339
neg,NEG-C004043,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,test,5,1,1,511763
neg,NEG-C004044,CCCCCCCC(=O)OC1C=C(CO)C(O)(CO)C2(C)C(O)CCC(C)(C)C12,test,5,1,1,361297
neg,NEG-C004048,CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O,test,5,1,1,397218
neg,NEG-C004056,CCCCCCCCCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]1C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@H](CO)C(=O)N[C@@H]([C@H](C)CC(=O)O)C(=O)N[C@@H](CC(=O)c2ccccc2N)C(=O)O[C@@H]1C,test,2,1,1,501043
neg,NEG-C004058,CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O,test,5,1,1,460489
neg,NEG-C004068,CCCCCCCCCCCCCCCCCCOS(=O)(=O)O,test,6,1,1,238481
neg,NEG-C004070,CCCCCCCCCCCCCCCc1cccc(O)c1O,test,5,1,1,327557
neg,NEG-C004077,CCCCCCCCCC[C@H](C(=O)O)[C@@](O)(CCC(=O)O)C(=O)O,test,5,1,1,197787
neg,NEG-C004086,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,test,6,1,1,520410
neg,NEG-C004087,CCCCCCCc1c(O)cc(CC=C(C)C)c(O)c1C=O,test,8,1,1,271728
neg,NEG-C004089,CCCCCCCc1cc(=O)c2ccccc2n1O,test,5,1,1,520334
neg,NEG-C004099,CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O,test,4,1,1,238384
neg,NEG-C004100,CCCCCC[C@H](O)[C@H]1C2=C(C[C@H]([C@@H](O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)[C@H]1O)C(O)OC2=O,test,5,1,1,496144
neg,NEG-C004103,CCCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21,test,5,1,1,229904
neg,NEG-C004110,CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,test,13,1,1,109966
neg,NEG-C004112,CCCCCOC(=O)c1ccc(Nc2nc(=O)[nH]nc2C)cc1,test,5,1,1,143708
neg,NEG-C004120,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O,test,8,1,1,541133
neg,NEG-C004123,CCCCC[C@](C)(O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@H]1O,test,23,1,1,327576
neg,NEG-C004125,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,test,5,1,1,525238
neg,NEG-C004127,CCCCCc1cc(O)cc(O)c1C(=O)O,test,8,1,1,450537
neg,NEG-C004129,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1,test,8,1,1,387700
neg,NEG-C004132,CCCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21,test,8,1,1,3109
neg,NEG-C004142,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,test,8,1,1,538485
neg,NEG-C004145,CCCCN1C(=O)NC(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C1=O,test,8,1,1,89143
neg,NEG-C004146,CCCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,test,5,1,1,399558
neg,NEG-C004149,CCCCN1CNc2c(C(=O)OCC)sc3nc(SC)nc1c23,test,5,1,1,106557
neg,NEG-C004153,CCCCNC(=O)Cc1c(C)nc2nc(-c3ccccc3)nn2c1C,test,6,1,1,262816
neg,NEG-C004157,CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC(C)C)o1,test,16,1,1,51309
neg,NEG-C004163,CCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C,test,8,1,1,18395
neg,NEG-C004171,CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(NC2CCC(O)CC2)n1,test,8,1,1,381554
neg,NEG-C004174,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,test,13,1,1,452151
neg,NEG-C004175,CCCCOC(=O)c1ccc(N2C(=O)C3CCC(C)CC3C2=O)cc1,test,4,1,1,296067
neg,NEG-C004177,CCCCOC(=O)c1ccc(NC(=O)CNC(=O)c2cn(C)nc2OC)cc1,test,5,1,1,265768
neg,NEG-C004188,CCCCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1,test,5,1,1,180195
neg,NEG-C004198,CCCCOc1ccc(NC(=O)N2CC3CC2C(=O)O3)cc1,test,5,1,1,142856
neg,NEG-C004202,CCCCOc1ccc(NC(=O)NCC2CCN(C)CC2)cc1,test,3,1,1,237291
neg,NEG-C004214,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,test,5,1,1,491134
neg,NEG-C004215,CCCCP(=O)(O)CCCN,test,3,1,1,432209
neg,NEG-C004216,CCCCS(=N)(=O)CCC(N)C(=O)O,test,8,1,1,436519
neg,NEG-C004219,CCCCS(=O)(=O)N1CCCCC1CNS(C)(=O)=O,test,8,1,1,19394
neg,NEG-C004226,CCCCSc1nc(=O)c(I)c(C)[nH]1,test,17,1,1,559152
neg,NEG-C004229,CCCC[C@@H](C)[C@@H](OC(=O)C[C@@H](CC(=O)O)C(=O)O)[C@H](C[C@@H](C)C[C@H](O)CCCCCC[C@H](O)[C@H](C)N)OC(=O)CC(CC(=O)O)C(=O)O,test,5,1,1,414758
neg,NEG-C004261,CCCCc1ccc(NS(=O)(=O)c2cn(C)nc2C)cc1,test,4,1,1,108436
neg,NEG-C004266,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1,test,8,1,1,486669
neg,NEG-C004277,CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O,test,5,1,1,294312
neg,NEG-C004283,CCCCn1nnnc1NCc1ccc(OC)c(OC)c1OC,test,4,1,1,113000
neg,NEG-C004285,CCCN(C(=O)c1cc(Cl)c[nH]1)C1CC(=O)N(C)C1=O,test,5,1,1,44901
neg,NEG-C004291,CCCN(CC(=O)O)C(=O)c1cnc2n1CCOC2,test,5,1,1,30497
neg,NEG-C004295,CCCN(CC(C)(C)O)C(=O)Nc1ccn2cc(C)nc2c1,test,8,1,1,152710
neg,NEG-C004300,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,test,7,1,1,480402
neg,NEG-C004302,CCCN(CCC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccc(F)c1,test,5,1,1,354614
neg,NEG-C004303,CCCN(CCC)S(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1OC,test,8,1,1,324377
neg,NEG-C004305,CCCN(Cc1c(F)cccc1Cl)C(=O)c1cc(C(=O)O)[nH]n1,test,8,1,1,89191
neg,NEG-C004312,CCCN1C(=O)COc2ccc(-c3noc(-c4cccc(NC(=O)c5ccco5)c4)n3)cc21,test,4,1,1,362543
neg,NEG-C004313,CCCN1C(=O)c2c(C(=O)NCc3ccc(OC(C)C)cc3)ncn2CC1(C)C(=O)NC1CCCC1,test,5,1,1,396184
neg,NEG-C004322,CCCN1CCc2[nH]c(SCc3nc(-c4cccc(Cl)c4)oc3C)nc(=O)c2C1,test,6,1,1,315109
neg,NEG-C004323,CCCN1Cc2cccc(NS(=O)(=O)c3ccccc3OC(F)F)c2C1,test,5,1,1,216408
neg,NEG-C004346,CCCNc1nc(SCCC)nc2c1cnn2CCN,test,4,1,1,53246
neg,NEG-C004359,CCCOc1ccc(C(=O)NC(=S)Nc2cccnc2Cl)cc1,test,2,1,1,125655
neg,NEG-C004378,CCCOc1ccccc1-c1nc2[nH][nH]nc-2c(=O)n1,test,4,1,1,40641
neg,NEG-C004379,CCCOc1ccccc1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1,test,8,1,1,147545
neg,NEG-C004381,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1nccs1,test,5,1,1,123695
neg,NEG-C004385,CCCS(=O)(=O)N1CCCC(c2nc(C(=O)O)c(C)[nH]2)C1,test,8,1,1,52128
neg,NEG-C004388,CCCS(=O)(=O)N1CCCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21,test,5,1,1,291650
neg,NEG-C004389,CCCS(=O)(=O)N1CCCc2cc(NC(=O)Nc3ccccc3OCC)ccc21,test,8,1,1,323194
neg,NEG-C004392,CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)Cc3ccccc3Cl)ccc21,test,8,1,1,261284
neg,NEG-C004399,CCCS(=O)(=O)NCC1CC(=O)N(Cc2ccccc2)C1,test,5,1,1,110406
neg,NEG-C004400,CCCS(=O)(=O)NCCNc1ccc(-n2cccn2)nn1,test,8,1,1,31834
neg,NEG-C004406,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1,test,5,1,1,547664
neg,NEG-C004409,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)Cc3cc(C)ccc3C)cc2s1,test,8,1,1,534847
neg,NEG-C004419,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,test,8,1,1,540059
neg,NEG-C004431,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,test,5,1,1,366236
neg,NEG-C004441,CCC[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1,test,5,1,1,244628
neg,NEG-C004445,CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1,test,8,1,1,386146
neg,NEG-C004460,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,test,5,1,1,472532
neg,NEG-C004479,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,test,6,1,1,549041
neg,NEG-C004481,CCCc1cc(C(=O)N/N=C(\C)c2ccc(NS(C)(=O)=O)cc2)cs1,test,5,1,1,183870
neg,NEG-C004491,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)nc2c1cnn2C(C)C,test,8,1,1,406700
neg,NEG-C004510,CCCc1nc(C)c(C(=O)NS(=O)(=O)N2CCc3ccccc32)s1,test,8,1,1,139013
neg,NEG-C004528,CCCc1nnsc1C(=O)NC1CCC(Oc2ccccn2)CC1,test,5,1,1,188223
neg,NEG-C004530,CCCc1nnsc1C(=O)NCC(OC)c1ccccc1Cl,test,5,1,1,98355
neg,NEG-C004535,CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1,test,5,1,1,462512
neg,NEG-C004537,CCCc1nsc(N(C)Cc2cc(C(C)(C)C)n[nH]2)n1,test,5,1,1,78896
neg,NEG-C004539,CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O,test,5,1,1,550974
neg,NEG-C004541,CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O,test,6,1,1,491249
neg,NEG-C004552,CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21,test,8,1,1,318008
neg,NEG-C004563,CCCn1nnnc1NC(=O)COc1ccc(Cl)cc1C,test,8,1,1,44911
neg,NEG-C004569,CCN(C(=O)CO)[C@H]1CN(C(=Nc2cccc(OC(F)F)c2)NC#N)N=C1c1ccc(Cl)c(Cl)c1,test,6,1,1,331025
neg,NEG-C004571,CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1,test,10,1,1,242806
neg,NEG-C004573,CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12,test,5,1,1,398808
neg,NEG-C004575,CCN(C(=O)c1cccc(NC(=O)c2ccccc2C(=O)O)c1)c1ccccc1,test,8,1,1,349203
neg,NEG-C004577,CCN(C(=S)NC(=O)Cc1cccc2ccccc12)c1ccccc1,test,5,1,1,308856
neg,NEG-C004581,CCN(C)S(=O)(=O)c1csc(C(=O)O)c1,test,10,1,1,558266
neg,NEG-C004582,CCN(C1CCCCC1)S(=O)(=O)c1cc(C(=O)OC)n[nH]1,test,8,1,1,52136
neg,NEG-C004584,CCN(CC(=O)Nc1ccc(F)c(C(N)=O)c1)c1ccccc1,test,5,1,1,170917
neg,NEG-C004598,CCN(CC)C(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,test,5,1,1,290549
neg,NEG-C004602,CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2cc(F)cc(N3CCOCC3)c2)cc1,test,4,1,1,321447
neg,NEG-C004603,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,test,5,1,1,520036
neg,NEG-C004607,CCN(CC)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccc(Br)cc1,test,5,1,1,408560
neg,NEG-C004619,CCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1,test,5,1,1,414168
neg,NEG-C004642,CCN(CCC(=O)O)S(=O)(=O)c1cn(C)cn1,test,5,1,1,442710
neg,NEG-C004645,CCN(CCCS(=O)(=O)O)c1cccc(OC)c1,test,5,1,1,32436
neg,NEG-C004650,CCN(CCO)c1cc(C(C)(C)C)nc(C(=O)O)n1,test,6,1,1,52011
neg,NEG-C004659,CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)NCCN1CCc2sccc2C1,test,5,1,1,359010
neg,NEG-C004664,CCN(c1cccc(O)c1)S(=O)(=O)c1csnc1OC,test,8,1,1,450093
neg,NEG-C004673,CCN1C(=O)CCC1CC(=O)O,test,4,1,1,501662
neg,NEG-C004674,CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C,test,8,1,1,30395
neg,NEG-C004676,CCN1C(=O)CCc2cc(NC(=O)CCCc3ccccc3)ccc21,test,8,1,1,317479
neg,NEG-C004683,CCN1C(=O)COc2ccc(-c3nc(NC(=O)CCc4ccccc4)sc3C)cc21,test,5,1,1,352362
neg,NEG-C004687,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1nccn1C,test,8,1,1,16381
neg,NEG-C004712,CCN1CC(C(=O)O)CC1=O,test,4,1,1,431454
neg,NEG-C004727,CCN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2cccnc2)CC1,test,2,1,1,266456
neg,NEG-C004731,CCN1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1,test,8,1,1,102237
neg,NEG-C004734,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1,test,5,1,1,402457
neg,NEG-C004739,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,test,6,1,1,528656
neg,NEG-C004740,CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2cc(C)ccc2C)CC1,test,8,1,1,368263
neg,NEG-C004758,CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,test,8,1,1,217007
neg,NEG-C004764,CCNC(=O)CCCC(=O)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1,test,6,1,1,299186
neg,NEG-C004767,CCNC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)O)sc2C)CC1,test,8,1,1,77085
neg,NEG-C004775,CCNC(=O)N1CCN(C(=O)c2cncc(O)c2)CC1,test,5,1,1,49377
neg,NEG-C004779,CCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(-c3ccccc3)nc(OC)c2C=O)cc1,test,16,1,1,402835
neg,NEG-C004784,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O,test,5,1,1,359096
neg,NEG-C004788,CCNC(=O)c1ccc(C)c(NC(=O)c2cccc(F)c2F)c1,test,8,1,1,163754
neg,NEG-C004793,CCNC(=O)c1nc(C(=O)NCc2ccc(F)c(Cl)c2)cs1,test,8,1,1,58774
neg,NEG-C004816,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,test,13,1,1,33029
neg,NEG-C004824,CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F,test,6,1,1,255169
neg,NEG-C004826,CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1,test,7,1,1,344743
neg,NEG-C004844,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc2ccccc2c1,test,4,1,1,209957
neg,NEG-C004862,CCOC(=O)C1=CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)N=C1C,test,8,1,1,261625
neg,NEG-C004880,CCOC(=O)CCC(=O)Nc1ccc(-c2nnc(N(C)c3ccccc3)s2)cc1,test,5,1,1,313836
neg,NEG-C004886,CCOC(=O)CCc1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O,test,8,1,1,135809
neg,NEG-C004915,CCOC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1,test,8,1,1,70908
neg,NEG-C004920,CCOC(=O)N1CSCC1C(=O)O,test,5,1,1,431702
neg,NEG-C004925,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,test,8,1,1,455340
neg,NEG-C004936,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,test,13,1,1,299027
neg,NEG-C004945,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,test,5,1,1,472764
neg,NEG-C004968,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,test,8,1,1,543503
neg,NEG-C004971,CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCc2c[nH]c3ccc(OC)cc23)c1C,test,5,1,1,358833
neg,NEG-C004973,CCOC(=O)c1c(C)nc2sc3c(=O)nn[nH]c3c2c1-c1ccc(Cl)cc1,test,8,1,1,198879
neg,NEG-C004974,CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1,test,4,1,1,490360
neg,NEG-C004979,CCOC(=O)c1c(NC(=O)Nc2ccccc2C)sc(C)c1C,test,5,1,1,180216
neg,NEG-C004987,CCOC(=O)c1c(Nc2ccccc2C(F)(F)F)sc(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1N,test,8,1,1,485329
neg,NEG-C004999,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C,test,8,1,1,547379
neg,NEG-C005003,CCOC(=O)c1cc(O)c(O)c(O)c1,test,5,1,1,439851
neg,NEG-C005010,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,test,8,1,1,513010
neg,NEG-C005030,CCOC(=O)c1ccc(NS(=O)(=O)N2CCOCC2)cc1,test,8,1,1,49107
neg,NEG-C005034,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1,test,5,1,1,553831
neg,NEG-C005040,CCOC(=O)c1cccc(NC(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)c1,test,8,1,1,373773
neg,NEG-C005044,CCOC(=O)c1cccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)c1,test,8,1,1,110832
neg,NEG-C005063,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,test,8,1,1,516378
neg,NEG-C005080,CCOC(=O)c1sc(C)c(C(N)=O)c1NC1=NCCCCC1,test,5,1,1,108742
neg,NEG-C005081,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12,test,7,1,1,482878
neg,NEG-C005086,CCOC(=O)c1sc(NC(=O)CSc2ccccc2)cc1C,test,8,1,1,132681
neg,NEG-C005093,CCOC(=O)c1sc(NC(=O)c2ccc(N(C)C)cc2)nc1C,test,4,1,1,138767
neg,NEG-C005097,CCOC(=O)c1sc2nc(CN3CCc4cc(OC)c(OC)cc4C3C)[nH]c(=O)c2c1C,test,6,1,1,356975
neg,NEG-C005102,CCOC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1ccccc1F,test,5,1,1,241463
neg,NEG-C005108,CCOC1CC2(C1)CC2NC(=O)c1cccc(C(=O)O)c1,test,8,1,1,140869
neg,NEG-C005128,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1,test,8,1,1,478603
neg,NEG-C005151,CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)on2)c(F)c1,test,5,1,1,332613
neg,NEG-C005154,CCOc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc(OCC)c1OCC,test,8,1,1,343220
neg,NEG-C005157,CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC,test,8,1,1,106825
neg,NEG-C005163,CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCC)nn32)ccc1O,test,5,1,1,260331
neg,NEG-C005164,CCOc1cc(C2N=C(N)Nc3nc4ccccc4n32)ccc1O,test,8,1,1,168868
neg,NEG-C005167,CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1,test,6,1,1,399709
neg,NEG-C005171,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,test,6,1,1,474938
neg,NEG-C005174,CCOc1cc(NC(C)=O)ccc1C(=O)OC,test,8,1,1,450323
neg,NEG-C005179,CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,test,13,1,1,337708
neg,NEG-C005181,CCOc1cc2c(C(=O)O)cc3ccc(OC)c(OCC)c3c2cc1OC,test,8,1,1,314798
neg,NEG-C005183,CCOc1cc2c(cc1CNC(=O)c1cccc(C(=O)O)n1)OC(C)C2,test,8,1,1,253310
neg,NEG-C005184,CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,test,8,1,1,364262
neg,NEG-C005185,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,test,7,1,1,497978
neg,NEG-C005186,CCOc1ccc(-c2[nH]nc3nc(-c4cccc(OC)c4)cc(C(=O)O)c23)cc1,test,8,1,1,330606
neg,NEG-C005194,CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)nn1,test,8,1,1,241264
neg,NEG-C005202,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1,test,5,1,1,410176
neg,NEG-C005204,CCOc1ccc(C(=O)CCC(=O)Nc2cccc3ccccc23)cc1,test,5,1,1,333169
neg,NEG-C005212,CCOc1ccc(C(=O)Nc2ccc(Oc3ccc(C)nn3)cc2)cc1,test,5,1,1,280275
neg,NEG-C005213,CCOc1ccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)cc1OCC,test,5,1,1,253003
neg,NEG-C005215,CCOc1ccc(C(=O)Nc2cccc(-c3cnc4n3CCC4)c2)cc1,test,2,1,1,311039
neg,NEG-C005217,CCOc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1,test,8,1,1,22737
neg,NEG-C005221,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O,test,5,1,1,494954
neg,NEG-C005227,CCOc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1OC,test,5,1,1,385088
neg,NEG-C005238,CCOc1ccc(CC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)cc1,test,4,1,1,388564
neg,NEG-C005245,CCOc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1,test,5,1,1,355829
neg,NEG-C005258,CCOc1ccc(C[C@H]2NC(=O)CCSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)C([C@@H](C)O)NC(=O)[C@H]([C@@H](C)CC)NC2=O)cc1,test,4,1,1,421950
neg,NEG-C005275,CCOc1ccc(NC(=O)CC(C(=O)O)N2CCCCC2)cc1,test,8,1,1,192943
neg,NEG-C005288,CCOc1ccc(NC(=O)N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)cc1,test,8,1,1,345847
neg,NEG-C005292,CCOc1ccc(NC(=O)NCC2(O)CCCc3occc32)cc1,test,5,1,1,224816
neg,NEG-C005308,CCOc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1C(=O)O,test,8,1,1,178135
neg,NEG-C005311,CCOc1ccc(S(=O)(=O)NC(C)Cc2ccoc2)cc1F,test,5,1,1,98938
neg,NEG-C005316,CCOc1ccc(S(=O)(=O)NCC(O)c2cccn2C)cc1C,test,5,1,1,464024
neg,NEG-C005317,CCOc1ccc(S(=O)(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1,test,5,1,1,281604
neg,NEG-C005324,CCOc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)c(OCC)c1,test,8,1,1,353904
neg,NEG-C005332,CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,test,5,1,1,341042
neg,NEG-C005344,CCOc1ccc2ccccc2c1C1NC(=S)NC(C)=C1C(N)=O,test,5,1,1,213454
neg,NEG-C005347,CCOc1ccc2nc(NC(=O)c3ccnn3C)sc2c1,test,7,1,1,61916
neg,NEG-C005352,CCOc1ccc2nc(Sc3ncccc3C(=O)O)sc2c1,test,5,1,1,84102
neg,NEG-C005357,CCOc1cccc(/C=N/NC(=O)COc2ccc3ccccc3c2)c1,test,5,1,1,308582
neg,NEG-C005360,CCOc1cccc(CNC(=O)CCc2nnc3c4cc(-c5ccccc5)nn4ccn23)c1,test,5,1,1,376073
neg,NEG-C005368,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,test,8,1,1,539136
neg,NEG-C005373,CCOc1cccc2[nH]cc(CC(=O)NCC3(c4ccccn4)CCC3)c12,test,8,1,1,339315
neg,NEG-C005389,CCOc1ccccc1C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12,test,5,1,1,385053
neg,NEG-C005390,CCOc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,test,5,1,1,375456
neg,NEG-C005401,CCOc1ccccc1NC(=O)CN1CCC(NC(=O)c2ccoc2C)CC1,test,5,1,1,323081
neg,NEG-C005404,CCOc1ccccc1NC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1,test,2,1,1,315220
neg,NEG-C005435,CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2,test,8,1,1,313794
neg,NEG-C005436,CCOc1ncc(NC(=O)Nc2ccccc2C)c(OCC)n1,test,5,1,1,143718
neg,NEG-C005449,CCS(=O)(=O)N1CCC(C(=O)O)CC1,test,8,1,1,436294
neg,NEG-C005459,CCS(=O)(=O)N1CCN(C(C(=O)O)c2ccccc2)CC1,test,5,1,1,75436
neg,NEG-C005461,CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1,test,8,1,1,474538
neg,NEG-C005465,CCS(=O)(=O)NC1CCN(C(=O)c2ccc(F)cc2)C1,test,8,1,1,46747
neg,NEG-C005466,CCS(=O)(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1,test,8,1,1,31784
neg,NEG-C005469,CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1,test,8,1,1,330103
neg,NEG-C005473,CCS(=O)(=O)c1cc(F)ccc1NC(=O)NC1CCCn2nc(C)nc21,test,5,1,1,142065
neg,NEG-C005475,CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccccc3Br)cc2)nn1,test,5,1,1,240806
neg,NEG-C005477,CCS(=O)(=O)c1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1,test,8,1,1,192029
neg,NEG-C005481,CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1,test,5,1,1,399208
neg,NEG-C005487,CCSC1CCCC(NC(=O)c2cncnc2)C1,test,8,1,1,50441
neg,NEG-C005489,CCSc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1,test,5,1,1,164524
neg,NEG-C005497,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(Br)cc2)n1,test,5,1,1,257871
neg,NEG-C005501,CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,test,5,1,1,351914
neg,NEG-C005504,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,test,16,1,1,454196
neg,NEG-C005510,CCSc1nnc(NC(=O)c2cncc(Br)c2)s1,test,8,1,1,8773
neg,NEG-C005516,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,test,5,1,1,459722
neg,NEG-C005520,CC[C@@H](C)[C@H](NC(=O)CCc1nc(-c2cccc3[nH]ccc23)no1)C(=O)O,test,8,1,1,260456
neg,NEG-C005551,CC[C@@]12C=C(C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42,test,5,1,1,286816
neg,NEG-C005557,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)O)[C@H]21,test,16,1,1,361113
neg,NEG-C005563,CC[C@H](C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)[C@@H](C)CC,test,5,1,1,197808
neg,NEG-C005569,CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(=O)O,test,4,1,1,422149
neg,NEG-C005574,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1,test,5,1,1,411218
neg,NEG-C005583,CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)O,test,5,1,1,418612
neg,NEG-C005588,CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21,test,5,1,1,409162
neg,NEG-C005604,CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@H](O)[C@]3(C)[C@@H]([C@H](C)C[C@H](C)C(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12,test,5,1,1,397296
neg,NEG-C005606,CC[C@]12CN3CC[C@H]1C[C@H]3[C@H](c1ccnc3ccc(O)cc13)O2,test,5,1,1,258818
neg,NEG-C005611,CCc1[nH]nc(NC(=O)c2cc(C(C)(C)C)nn2C)c1C,test,8,1,1,112831
neg,NEG-C005620,CCc1c(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)nnn1Cc1ccc(F)cc1,test,5,1,1,333637
neg,NEG-C005622,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C,test,8,1,1,528680
neg,NEG-C005633,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C,test,5,1,1,463026
neg,NEG-C005654,CCc1c[nH]c(=O)c(C(=O)O)c1,test,8,1,1,438955
neg,NEG-C005665,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,test,5,1,1,323787
neg,NEG-C005669,CCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)ccc12,test,5,1,1,297110
neg,NEG-C005677,CCc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(=O)[nH]1,test,5,1,1,256223
neg,NEG-C005683,CCc1cc(C(=O)Nc2ccc(Cl)cc2O)cc(=O)[nH]1,test,8,1,1,58852
neg,NEG-C005699,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C,test,5,1,1,463836
neg,NEG-C005702,CCc1cc(NC(=O)NC(C)c2nc(C(C)(C)C)cs2)n(C)n1,test,8,1,1,153881
neg,NEG-C005717,CCc1cc2c(NCCn3cc(C(=O)O)nn3)ncnc2s1,test,5,1,1,42541
neg,NEG-C005727,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,test,8,1,1,481638
neg,NEG-C005731,CCc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(OC)cc2)s1,test,5,1,1,99454
neg,NEG-C005742,CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1,test,6,1,1,405598
neg,NEG-C005746,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,test,8,1,1,490797
neg,NEG-C005748,CCc1ccc(CC)c(S(=O)(=O)NC(CC(=O)O)c2ccccc2)c1,test,8,1,1,263498
neg,NEG-C005752,CCc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3ccc(Cl)cc3)C2=O)cc1,test,5,1,1,398192
neg,NEG-C005775,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1,test,8,1,1,538111
neg,NEG-C005791,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,test,8,1,1,483858
neg,NEG-C005808,CCc1cccc2c(CC(=O)N3CCC4(CC3)NC(=O)C(CC)O4)c[nH]c12,test,8,1,1,322936
neg,NEG-C005810,CCc1cccc2c1OCCC2NC(=O)C1(NC(C)=O)CCCCC1,test,5,1,1,298766
neg,NEG-C005811,CCc1cccc2c1OCCC2NC(=O)N1CCNC(=O)C1,test,4,1,1,145373
neg,NEG-C005835,CCc1ccccc1NS(=O)(=O)c1cc2n(c1)CCN(CC)C2=O,test,4,1,1,183702
neg,NEG-C005836,CCc1ccccc1S(=O)(=O)N(CC(=O)O)Cc1cccnc1,test,8,1,1,135072
neg,NEG-C005841,CCc1cn2c(n1)CC(C(=O)O)CC2,test,8,1,1,502884
neg,NEG-C005846,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1,test,8,1,1,479616
neg,NEG-C005854,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,test,8,1,1,542662
neg,NEG-C005864,CCc1nc(C#N)c(N2CCN(c3cc(Nc4ccc(C)cc4)ncn3)CC2)o1,test,5,1,1,316225
neg,NEG-C005866,CCc1nc(C(C)NC(=O)c2ccc3c(c2)CCN3C(C)=O)n[nH]1,test,8,1,1,184509
neg,NEG-C005868,CCc1nc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)s1,test,8,1,1,48914
neg,NEG-C005870,CCc1nc(C)c2c(C)c(C(=O)O)sc2n1,test,4,1,1,13110
neg,NEG-C005880,CCc1nc(Nc2cnn(Cc3ccccn3)c2)c2ccsc2n1,test,8,1,1,165698
neg,NEG-C005891,CCc1nc2ccccc2n1CC(=O)O,test,8,1,1,12973
neg,NEG-C005904,CCc1ncncc1C(=O)NC1CCN(S(=O)(=O)CC)CC1,test,5,1,1,78282
neg,NEG-C005909,CCc1nn(C)c(CC)c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1,test,5,1,1,155250
neg,NEG-C005915,CCc1nn(C)cc1CNc1ccc(Cl)c(C(=O)O)c1,test,3,1,1,65253
neg,NEG-C005917,CCc1nn(C)cc1NC(=O)N1CCNC(=O)C1,test,5,1,1,18022
neg,NEG-C005922,CCc1nn(C)cc1NS(=O)(=O)c1cc(C)c(F)cc1F,test,5,1,1,43030
neg,NEG-C005923,CCc1nn2c(CNC(=O)c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)nc2s1,test,8,1,1,304090
neg,NEG-C005927,CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(F)cc1,test,2,1,1,383450
neg,NEG-C005931,CCc1nnc(-c2ccc(=O)n(CC(=O)Nc3ccc(C)cc3)c2)o1,test,5,1,1,529318
neg,NEG-C005932,CCc1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)o1,test,8,1,1,159403
neg,NEG-C005953,CCc1nnc2sc(-c3ccc(OC)c(NS(=O)(=O)c4ccccc4)c3)nn12,test,8,1,1,208039
neg,NEG-C005955,CCc1nnsc1C(=O)NC(CC(=O)O)c1ccc(F)cc1,test,5,1,1,61294
neg,NEG-C005957,CCc1noc(C)c1C(=O)O,test,5,1,1,434587
neg,NEG-C005960,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,test,8,1,1,547617
neg,NEG-C005972,CCc1onc(-c2ccccc2Cl)c1C(=O)O,test,5,1,1,21665
neg,NEG-C005980,CCc1oncc1NS(=O)(=O)c1ccc(C(=O)O)c(Cl)c1,test,5,1,1,22352
neg,NEG-C005986,CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,test,5,1,1,402565
neg,NEG-C006002,CCn1c(C(=O)O)c[nH]c1=O,test,8,1,1,430735
neg,NEG-C006004,CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O,test,6,1,1,415034
neg,NEG-C006009,CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)NC(=O)NC,test,8,1,1,102145
neg,NEG-C006013,CCn1c(NC(=O)CCC2CCOCC2)nc2cc(C#N)ccc21,test,8,1,1,225194
neg,NEG-C006019,CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1C1CCCCC1,test,8,1,1,226686
neg,NEG-C006032,CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCc1cccnc1,test,7,1,1,244824
neg,NEG-C006039,CCn1cc(C(=O)NC(C(=O)O)c2ccc(OC)cc2)cn1,test,5,1,1,96904
neg,NEG-C006043,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,test,8,1,1,453967
neg,NEG-C006060,CCn1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1=O,test,5,1,1,137751
neg,NEG-C006087,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1,test,6,1,1,473422
neg,NEG-C006090,CCn1nc(C(=O)Nc2ccnc(S(C)(=O)=O)c2)cc1C1CC1,test,2,1,1,100836
neg,NEG-C006093,CCn1nc(C)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1C,test,5,1,1,136915
neg,NEG-C006112,CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCCNC(=O)COc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,test,6,1,1,422118
neg,NEG-C006119,CCn1ncc(/C=N/NC(=O)c2csc3ccccc23)c1C,test,5,1,1,128696
neg,NEG-C006132,CCn1nccc1C(=O)Nc1ccc(Br)c(C)c1,test,8,1,1,40862
neg,NEG-C006134,CCn1nccc1C(=O)O,test,5,1,1,430363
neg,NEG-C006141,CCn1nnc(C)c1C(=O)O,test,8,1,1,430959
neg,NEG-C006142,CCn1nnc(NC(=O)COc2ccc(Cl)cc2Cl)n1,test,5,1,1,11173
neg,NEG-C006143,CCn1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)cnc21,test,8,1,1,90289
neg,NEG-C006148,CCn1nncc1C(=O)O,test,5,1,1,427698
neg,NEG-C006155,CN(C(=O)C(Cl)Cl)c1ccc(O)cc1,test,10,1,1,446004
neg,NEG-C006157,CN(C(=O)C1CCCN(C(=O)Nc2ccccc2)C1)c1cnn(C)c1,test,8,1,1,229162
neg,NEG-C006158,CN(C(=O)CCC(F)(F)F)C1CS(=O)(=O)c2ccc(Cl)cc21,test,6,1,1,39385
neg,NEG-C006167,CN(C(=O)[C@@H](NC(=S)N[C@H]1CCCC[C@@H]1N)C(C)(C)C)C(c1ccccc1)c1ccccc1,test,8,1,1,396316
neg,NEG-C006190,CN(C)C(=O)Cc1ccc(NC(=O)C2CCCN2C(=O)c2ccccc2)cc1,test,5,1,1,339429
neg,NEG-C006197,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,test,8,1,1,476466
neg,NEG-C006198,CN(C)C(=O)N1CCCC(C(=O)O)C1,test,3,1,1,559279
neg,NEG-C006203,CN(C)C(=O)Nc1cccc(C(=O)O)c1,test,8,1,1,446814
neg,NEG-C006213,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1,test,16,1,1,533186
neg,NEG-C006217,CN(C)C(=O)c1cccc(S(=O)(=O)NC2CCCOCC2)c1,test,5,1,1,110588
neg,NEG-C006233,CN(C)CC(=O)N1CCN(c2cccc3[nH]cnc23)CC1,test,8,1,1,108955
neg,NEG-C006238,CN(C)CCCNC(=O)c1ccccc1-c1n[nH]c2c1CCCC2,test,4,1,1,268840
neg,NEG-C006247,CN(C)CCOc1ccc(NC(=O)c2n[nH]c3c2CCCCC3)cc1,test,8,1,1,269101
neg,NEG-C006249,CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-],test,4,1,1,420555
neg,NEG-C006259,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,test,8,1,2,455330
neg,NEG-C006268,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccnc(-c3ccco3)c2)cc1,test,8,1,1,249669
neg,NEG-C006283,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,test,18,1,2,337788
neg,NEG-C006284,CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12,test,37,1,2,337880
neg,NEG-C006291,CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O,test,9,1,1,404126
neg,NEG-C006297,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,test,5,1,1,464922
neg,NEG-C006300,CN(C)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br,test,5,1,1,391856
neg,NEG-C006309,CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1,test,5,1,1,513907
neg,NEG-C006312,CN(C)c1ccnc(CNC(=O)CNC(=O)c2ccccc2)n1,test,3,1,1,139992
neg,NEG-C006322,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1,test,4,1,1,559592
neg,NEG-C006325,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,test,8,1,1,458618
neg,NEG-C006370,CN(CC1CCOC1)C(=O)Nc1cccc(C(N)=O)n1,test,5,1,1,49372
neg,NEG-C006371,CN(CC1CCOCC1)S(=O)(=O)c1ccc(OCC(=O)O)cc1,test,5,1,1,109806
neg,NEG-C006372,CN(CC1COc2ccccc2O1)C(C(=O)O)c1ccsc1,test,8,1,1,132758
neg,NEG-C006373,CN(CCC#N)C(=O)C(=O)Nc1cc(C(F)(F)F)ccn1,test,8,1,1,22499
neg,NEG-C006376,CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)cc(C(N)=O)c1,test,5,1,1,447917
neg,NEG-C006384,CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,test,5,1,1,249023
neg,NEG-C006386,CN(CCNc1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1)C(=O)OC(C)(C)C,test,4,1,1,322332
neg,NEG-C006392,CN(CC[C@H](N)CC(=O)N[C@H]1C=C[C@H](n2ccc(N)nc2=O)O[C@@H]1C(=O)O)C(=N)N,test,8,1,1,196168
neg,NEG-C006399,CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)C1(O)CCCC1,test,5,1,1,182902
neg,NEG-C006404,CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1cccc(N2CCNC2=O)c1,test,4,1,1,338129
neg,NEG-C006408,CN(Cc1ccc(F)cc1)C(=O)C1(C(=O)O)CC1,test,5,1,1,41802
neg,NEG-C006422,CN(Cc1cccnc1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2,test,4,1,1,175920
neg,NEG-C006424,CN(Cc1ccco1)S(=O)(=O)c1cc2c(cc1Cl)CCC(=O)N2,test,5,1,1,89354
neg,NEG-C006425,CN(Cc1ccco1)S(=O)(=O)c1ccc(C(=O)Nc2cc(Cl)ccc2Cl)cc1,test,8,1,1,477949
neg,NEG-C006427,CN(Cc1ccncc1)C(=O)c1cn[nH]c1-c1ccc2c(c1)OCO2,test,5,1,1,204784
neg,NEG-C006439,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1c2c(nn1C)CCCC2,test,8,1,1,139224
neg,NEG-C006441,CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1,test,8,1,1,347831
neg,NEG-C006446,CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O,test,8,1,1,449439
neg,NEG-C006447,CN(c1ccccc1)S(=O)(=O)c1csc(C(=O)O)c1,test,5,1,1,23327
neg,NEG-C006448,CN(c1ccccc1)c1ccc(C(=O)NC2CCS(=O)(=O)CC2)cn1,test,8,1,1,221400
neg,NEG-C006450,CN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2ccccc12,test,8,1,1,202704
neg,NEG-C006451,CN(c1ccccc1C(=O)O)S(=O)(=O)c1cn[nH]c1,test,5,1,1,11838
neg,NEG-C006455,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)c2cc(-c3ccco3)[nH]n2)C1,test,8,1,1,281796
neg,NEG-C006465,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,test,8,1,1,468650
neg,NEG-C006475,CN1C(=O)CCC(C(=O)O)C1c1cccc(Cl)c1,test,6,1,1,41353
neg,NEG-C006477,CN1C(=O)CCC(C(=O)O)C1c1cnn(C)c1,test,5,1,1,16397
neg,NEG-C006484,CN1C(=O)CCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21,test,5,1,1,208876
neg,NEG-C006485,CN1C(=O)CCc2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc21,test,7,1,1,201644
neg,NEG-C006489,CN1C(=O)COc2cc(NC(=O)CCCc3nc(=O)c4ccccc4[nH]3)ccc21,test,8,1,1,309175
neg,NEG-C006508,CN1C(=O)N[C@@H](Cc2c[nH]c3c(Cl)cccc23)C1=O,test,5,1,1,37843
neg,NEG-C006514,CN1C(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc2Oc2cccnc21,test,5,1,1,304377
neg,NEG-C006516,CN1C(=O)c2ccc(S(=O)(=O)NC3CCC(O)CC3)cc2C1=O,test,5,1,1,99759
neg,NEG-C006520,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(-c5ccccc5)[nH]n4)ccc1c23,test,8,1,1,303792
neg,NEG-C006531,CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O,test,5,1,1,166463
neg,NEG-C006534,CN1CC(C(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)CC1=O,test,5,1,1,197114
neg,NEG-C006536,CN1CC(C)(C(=O)O)CCC1=O,test,6,1,1,501685
neg,NEG-C006547,CN1CCC(N2CCC(CCNC(=O)c3ccc(C(N)=O)[nH]3)CC2)CC1,test,5,1,1,272730
neg,NEG-C006551,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,test,5,1,1,494905
neg,NEG-C006565,CN1CCN(C(=O)c2n[nH]c3ccc(Cl)cc23)CC1,test,5,1,1,42952
neg,NEG-C006568,CN1CCN(C(=S)Nc2ccc(Br)cc2)CC1,test,7,1,1,28783
neg,NEG-C006572,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,test,5,1,1,510634
neg,NEG-C006575,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,test,5,1,1,511561
neg,NEG-C006577,CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1,test,5,1,1,367006
neg,NEG-C006579,CN1CCN(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1,test,5,1,1,248410
neg,NEG-C006581,CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1,test,4,1,1,316288
neg,NEG-C006592,CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1,test,5,1,1,367894
neg,NEG-C006594,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)[nH]c5c4)[nH]c3c2)CC1,test,5,1,1,412817
neg,NEG-C006596,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(I)cc6)[nH]c5c4)[nH]c3c2)CC1,test,5,1,1,375013
neg,NEG-C006600,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(I)c6)[nH]c5c4)[nH]c3c2)CC1,test,5,1,1,375008
neg,NEG-C006602,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)NCCCN=[N+]=[N-])c6)[nH]c5c4)[nH]c3c2)CC1,test,5,1,1,410608
neg,NEG-C006604,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccccc6I)[nH]c5c4)[nH]c3c2)CC1,test,5,1,1,375003
neg,NEG-C006616,CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO,test,9,1,1,307912
neg,NEG-C006622,CN1CCc2nc3sc(C(=O)Nc4nncs4)c(N)c3cc2C1,test,10,1,2,62234
neg,NEG-C006632,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,test,16,1,1,446927
neg,NEG-C006635,CN1c2ccc(F)cc2N(CCNC(=O)Nc2ccccc2C(F)(F)F)S1(=O)=O,test,4,1,1,164026
neg,NEG-C006643,CN1c2ccccc2N(CCNS(=O)(=O)Cc2ccc(Cl)cc2)S1(=O)=O,test,8,1,1,133405
neg,NEG-C006649,CN=C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1,test,8,1,1,89263
neg,NEG-C006656,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,test,8,1,1,537933
neg,NEG-C006657,CNC(=O)C1(C(=O)O)CCC1,test,8,1,1,431473
neg,NEG-C006660,CNC(=O)C1(NC(=O)c2ccc3ccccc3c2O)CCCC1,test,8,1,1,217326
neg,NEG-C006663,CNC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1,test,5,1,1,246844
neg,NEG-C006667,CNC(=O)C1CCCCN1C(=O)c1ccc(C)c(O)c1,test,15,1,1,105773
neg,NEG-C006670,CNC(=O)C1CCCN(C(=O)NC(C)c2ccc(Cl)c3ccccc23)C1,test,5,1,1,291563
neg,NEG-C006685,CNC(=O)CNC(=O)c1cc(-c2ccccn2)nc2ccccc12,test,5,1,1,204577
neg,NEG-C006687,CNC(=O)CNC(=O)c1cnc(-c2ccco2)s1,test,5,1,1,11804
neg,NEG-C006689,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,test,8,1,1,496081
neg,NEG-C006696,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1,test,1,1,1,470239
neg,NEG-C006698,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,test,8,1,1,517385
neg,NEG-C006706,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,test,10,1,2,452006
neg,NEG-C006717,CNC(=O)NC1CN(C(=O)Cc2ccc3cn[nH]c3c2)C1,test,5,1,1,69661
neg,NEG-C006718,CNC(=O)NCCC(=O)Nc1ccc(-n2ncc3ccccc32)cc1,test,8,1,1,214922
neg,NEG-C006736,CNC(=O)c1cc(C(=O)c2ccc3nc(Nc4ccc(Cl)cc4)[nH]c3c2)ccn1,test,6,1,1,303317
neg,NEG-C006748,CNC(=O)c1cc(S(=O)(=O)N2CC(CO)C2)cn1C,test,5,1,1,17977
neg,NEG-C006749,CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1,test,2,1,1,455871
neg,NEG-C006752,CNC(=O)c1cc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2[nH]1,test,5,1,1,278160
neg,NEG-C006755,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1,test,8,1,1,510042
neg,NEG-C006788,CNC(=O)c1n[nH]c2ccc(Br)cc12,test,8,1,1,445010
neg,NEG-C006792,CNC(=S)N/N=C/c1cc(Br)c(OCc2ccncc2)c(OC)c1,test,8,1,1,129312
neg,NEG-C006798,CNCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1,test,13,1,1,208678
neg,NEG-C006801,CNCc1c(C)cc(C(=O)Nc2cn[nH]c2C(=O)NC2CC2)cc1C,test,7,1,1,229201
neg,NEG-C006803,CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,test,29,1,1,245473
neg,NEG-C006807,CNS(=O)(=O)C1CCN(C(=O)NC2COc3c(C)cccc3C2)CC1,test,5,1,1,194748
neg,NEG-C006808,CNS(=O)(=O)C1CCN(C(=O)Nc2cnn(C)c2C(F)F)C1,test,8,1,1,17801
neg,NEG-C006823,CNS(=O)(=O)c1cc(C(=O)N2CCc3c(Cl)cc(Cl)cc3C2)c(C)o1,test,8,1,1,125368
neg,NEG-C006825,CNS(=O)(=O)c1ccc(CNc2ccc3nnc(-c4ccccc4F)n3n2)cc1,test,8,1,1,243565
neg,NEG-C006830,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl,test,4,1,1,492989
neg,NEG-C006833,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1,test,5,1,1,413266
neg,NEG-C006836,CN[C@H](CC(=O)O)C(=O)O,test,4,1,1,427908
neg,NEG-C006837,CN[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@@H]3OC4(O[C@H]23)O[C@H]([C@@H](N)CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H]1O,test,1,1,1,302312
neg,NEG-C006842,CNc1ccc(Cl)c(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)c1,test,3,1,1,254943
neg,NEG-C006845,CNc1cnc(C(=O)O)cn1,test,5,1,1,430127
neg,NEG-C006853,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,test,8,1,1,508723
neg,NEG-C006865,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1,test,8,1,1,283701
neg,NEG-C006868,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,test,5,1,1,507251
neg,NEG-C006876,COC(/C=C/c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O,test,5,1,1,88946
neg,NEG-C006877,COC(=O)/C(=C1/OC(=O)C(c2ccccc2)=C1O)c1ccccc1,test,5,1,1,532548
neg,NEG-C006881,COC(=O)/C=C/c1ccc(O)cc1,test,5,1,1,863
neg,NEG-C006882,COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1,test,7,1,1,172142
neg,NEG-C006883,COC(=O)C(C)(C)CCNC(=O)c1ccnc2nc[nH]c12,test,8,1,1,72328
neg,NEG-C006884,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,test,8,1,1,468637
neg,NEG-C006885,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,test,5,1,1,468936
neg,NEG-C006887,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,test,5,1,1,372614
neg,NEG-C006890,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,test,5,1,1,494222
neg,NEG-C006894,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)c(OC)c1,test,5,1,1,271373
neg,NEG-C006897,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cccc(OC)c1,test,5,1,1,235014
neg,NEG-C006908,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Br)cc1,test,5,1,1,278994
neg,NEG-C006910,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc2c(C)cc(=O)oc2c1,test,5,1,1,363802
neg,NEG-C006915,COC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)OC)C(c1ccc(O)c(O)c1)O2,test,8,1,1,417650
neg,NEG-C006930,COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F,test,5,1,1,528355
neg,NEG-C006933,COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F,test,10,1,1,59261
neg,NEG-C006934,COC(=O)C1(C)C(OC(C)=O)CC(OC(C)=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12,test,8,1,1,395974
neg,NEG-C006942,COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1,test,5,1,1,482009
neg,NEG-C006944,COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C3(CO)CCC(O)C(C)(C)C3CCC12C,test,5,1,1,389630
neg,NEG-C006949,COC(=O)C1=C(C)NC(C)=C(C(=O)O)C1c1cccc(Cl)c1Cl,test,13,1,2,122430
neg,NEG-C006950,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1,test,16,1,1,415933
neg,NEG-C006952,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,test,16,1,1,386846
neg,NEG-C006959,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cnn(C)c1C,test,8,1,1,267150
neg,NEG-C006975,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,test,5,1,1,496298
neg,NEG-C006978,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)/C(=C\COC(=O)/C=C/c2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,test,8,1,1,498884
neg,NEG-C006984,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2C1C(=O)C[C@H]2C,test,5,1,1,193761
neg,NEG-C006985,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@@H](C(=O)O)CC[C@H]12,test,5,1,1,193838
neg,NEG-C006999,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,test,10,1,1,457371
neg,NEG-C007017,COC(=O)CCCNC(=O)c1cnc(OC2CCOC2)c(Cl)c1,test,5,1,1,102018
neg,NEG-C007037,COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF,test,5,1,1,344933
neg,NEG-C007041,COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1,test,5,1,1,332397
neg,NEG-C007043,COC(=O)N1CCC(CNC(=O)c2ccc3ncsc3c2)CC1,test,5,1,1,138897
neg,NEG-C007049,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,test,8,1,1,478102
neg,NEG-C007050,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,test,8,1,2,526165
neg,NEG-C007053,COC(=O)N=C(S)Nc1ccccc1NC(S)=NC(=O)OC,test,5,1,1,27094
neg,NEG-C007060,COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)O[C@@H](c2ccccc2)n2c-3cc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C,test,5,1,1,424415
neg,NEG-C007061,COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C,test,14,1,1,418234
neg,NEG-C007084,COC(=O)[C@@H](O)[C@H]1[C@@]2(C)CC3(O)[C@@H](C(=O)[C@H]2O)[C@]24O[C@]25CC(=O)O[C@@H](c2ccoc2)[C@]5(C)CCC4[C@]13C,test,5,1,1,497008
neg,NEG-C007086,COC(=O)[C@@]1(C)C(=O)C=C[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)C(OC(C)=O)C12,test,8,1,1,358431
neg,NEG-C007090,COC(=O)[C@H](C)NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,test,5,1,1,297048
neg,NEG-C007095,COC(=O)[C@H](CCSC)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1,test,5,1,1,297068
neg,NEG-C007098,COC(=O)[C@H](CCSC)NC(=O)c1cccc(-n2cnnn2)c1,test,5,1,1,69835
neg,NEG-C007102,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O,test,5,1,1,386813
neg,NEG-C007114,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(-n2cnnn2)c1,test,5,1,1,207989
neg,NEG-C007124,COC(=O)[C@]12CCCC(C)(C)C1CCc1cc(C(C)C)c(O)c(O)c12,test,8,1,1,326202
neg,NEG-C007125,COC(=O)c1[nH]c(=O)c2ccccc2c1-c1ccc[nH]1,test,8,1,1,84019
neg,NEG-C007129,COC(=O)c1[nH]ncc1NC(=O)c1ccc(F)c(Cl)c1,test,3,1,1,34971
neg,NEG-C007130,COC(=O)c1[nH]ncc1NC(=O)c1ccc2cc[nH]c2c1,test,8,1,1,58210
neg,NEG-C007134,COC(=O)c1c(C)cc(O)c(C)c1OC1C(=O)C(C)=C(O)C(O)C1(C)OC,test,8,1,1,266407
neg,NEG-C007136,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,test,8,1,1,520466
neg,NEG-C007139,COC(=O)c1c(NC(=O)Nc2ccccc2)sc2c1CCC2,test,8,1,1,127342
neg,NEG-C007145,COC(=O)c1c(NC2CCCCC2)c2cccc(Cl)c2[nH]c1=O,test,4,1,1,174055
neg,NEG-C007146,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,test,5,1,1,518617
neg,NEG-C007152,COC(=O)c1c(S(C)(=O)=O)[nH]c(-c2ccccc2)nc1=O,test,12,1,1,38741
neg,NEG-C007153,COC(=O)c1c[nH]c(-c2ccc(F)cc2F)c1OC,test,4,1,1,36734
neg,NEG-C007156,COC(=O)c1c[nH]c2ccc(Br)cc12,test,8,1,1,503351
neg,NEG-C007159,COC(=O)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12,test,16,1,2,167661
neg,NEG-C007168,COC(=O)c1cc(O)c(O)c(O)c1,test,8,1,1,438697
neg,NEG-C007180,COC(=O)c1cc(OC)c(OC)cc1NC(=O)NCCc1c[nH]c2ccc(OC)cc12,test,5,1,1,339837
neg,NEG-C007186,COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2CCCC3)cn1C,test,5,1,1,342263
neg,NEG-C007203,COC(=O)c1ccc(C(=O)NCc2cc(-c3ccoc3)cs2)cc1,test,5,1,1,202691
neg,NEG-C007212,COC(=O)c1ccc(CSc2nc(=O)c3ccccc3[nH]2)cc1,test,5,1,1,159715
neg,NEG-C007215,COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1,test,5,1,1,375330
neg,NEG-C007221,COC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1,test,8,1,1,334275
neg,NEG-C007233,COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1,test,5,1,1,387016
neg,NEG-C007249,COC(=O)c1ccc2c(I)[nH]nc2c1,test,8,1,1,444699
neg,NEG-C007253,COC(=O)c1ccc2nc(C3CCN(c4ncnc5[nH]cc(Cl)c45)CC3)[nH]c2c1,test,4,1,1,279291
neg,NEG-C007254,COC(=O)c1ccc2nc(NC(=O)CCn3cnnn3)sc2c1,test,8,1,1,38974
neg,NEG-C007269,COC(=O)c1ccccc1NC(=O)C1C2C=CC(O2)C1C(=O)O,test,5,1,1,462063
neg,NEG-C007280,COC(=O)c1cnc(C2CCNCC2)[nH]1,test,5,1,1,4895
neg,NEG-C007281,COC(=O)c1cnc(NC(=O)C(C)C2CC2)c(O)c1,test,4,1,1,45573
neg,NEG-C007294,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br,test,4,1,1,446969
neg,NEG-C007299,COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OC)c(C)c3)C2c2ccc(C)cc2)nc1C,test,8,1,1,384193
neg,NEG-C007308,COC(=O)c1sccc1S(=O)(=O)Nc1cc(F)ccc1F,test,8,1,1,35023
neg,NEG-C007310,COC(C(=O)NCc1cc(C(F)(F)F)nn1C)c1cnn(C)c1,test,8,1,1,45175
neg,NEG-C007319,COC(C)(C)c1nc(C)c(C(=O)O)s1,test,5,1,1,442259
neg,NEG-C007329,COC(C)CS(=O)(=O)Nc1ccc(C(=O)O)c(C)c1,test,8,1,1,31031
neg,NEG-C007330,COC(C)c1nc(C)c(C(=O)O)s1,test,8,1,1,501574
neg,NEG-C007335,COC(CCC(=O)CCc1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1,test,5,1,1,294025
neg,NEG-C007337,COC(CCc1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1,test,8,1,1,293979
neg,NEG-C007343,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1,test,5,1,1,456935
neg,NEG-C007345,COC(CNC(=O)Nc1ccccc1Cl)c1ccsc1,test,5,1,1,62960
neg,NEG-C007350,COC(CNS(=O)(=O)Cc1cc(F)cc(F)c1)c1ccco1,test,5,1,1,63382
neg,NEG-C007361,COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1,test,16,1,1,394525
neg,NEG-C007365,COC1(C(=O)O)CCN(S(=O)(=O)Cc2c(C)cccc2C)C1,test,8,1,1,109706
neg,NEG-C007367,COC1(C(=O)O)CCN(S(=O)(=O)c2ccc(C(N)=O)cc2)CC1,test,8,1,1,71933
neg,NEG-C007373,COC1(CC(=O)Nc2cc(C(=O)O)[nH]n2)CCC1,test,5,1,1,16528
neg,NEG-C007374,COC1(CC(C)C)NC(=O)C(O)(Cc2ccccc2)NC1=O,test,5,1,1,148623
neg,NEG-C007375,COC1(CC(O)C(=O)O)C(=O)c2c(O)c3c(c4c(C)cc(O)c1c24)OC(C)C3(C)C,test,5,1,1,338828
neg,NEG-C007386,COC1(CNc2cc(C)nc3onc(C)c23)CCOCC1,test,3,1,1,108581
neg,NEG-C007392,COC1=C(O)c2c(O)c3c(c4c(C)cc(O)c(c24)C1=O)OC(C)C3(C)C,test,5,1,1,283977
neg,NEG-C007398,COC1CC(NS(=O)(=O)c2cccc(S(N)(=O)=O)c2)C1(C)C,test,8,1,1,51278
neg,NEG-C007416,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21,test,5,1,1,517091
neg,NEG-C007421,COCC(=O)Nc1ccc(-n2c(C)nc3ncccc3c2=O)cc1,test,4,1,1,165134
neg,NEG-C007423,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,test,14,1,1,403932
neg,NEG-C007426,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1,test,8,1,1,452305
neg,NEG-C007430,COCC(C)OC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12,test,8,1,1,304760
neg,NEG-C007434,COCC(NC(=O)c1cc2cccc(C)c2[nH]1)c1ccco1,test,5,1,1,171474
neg,NEG-C007438,COCC1(C(=O)N2C[C@H](CS(N)(=O)=O)[C@@H](C)C2)CCC1,test,8,1,1,53637
neg,NEG-C007441,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,test,8,1,1,474250
neg,NEG-C007447,COCC1(CNC(=O)c2c[nH]c3ncccc23)CCNCC1,test,5,1,1,148848
neg,NEG-C007455,COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O,test,5,1,1,448129
neg,NEG-C007457,COCCC(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1,test,5,1,1,27029
neg,NEG-C007459,COCCC(C)(O)CNC(=O)CN1C(=O)c2ccccc2C1=O,test,4,1,1,143062
neg,NEG-C007480,COCCCn1c(C(=O)O)cc2c(=O)n3ccccc3nc21,test,8,1,1,90871
neg,NEG-C007484,COCCN1C(=O)CCc2cc(NC(=O)C3CCCC3)ccc21,test,5,1,1,230826
neg,NEG-C007486,COCCN1C(=O)CN(C2CCN(CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1=O,test,5,1,1,263670
neg,NEG-C007488,COCCN1CC(C(=O)Nc2ccc3[nH]ncc3c2)CC1=O,test,8,1,1,100503
neg,NEG-C007493,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1,test,4,1,1,519881
neg,NEG-C007495,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1,test,10,1,1,553472
neg,NEG-C007497,COCCN1CN(C(=O)Nc2nnc(C(C)(C)C)s2)CC1=O,test,8,1,1,52343
neg,NEG-C007505,COCCNC(=O)Cc1csc(Nc2ccc(F)cc2)n1,test,5,1,1,65988
neg,NEG-C007508,COCCNC(=O)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1,test,8,1,1,278299
neg,NEG-C007510,COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1,test,5,1,1,493904
neg,NEG-C007518,COCCNS(=O)(=O)c1ccccc1C(=O)O,test,5,1,1,4154
neg,NEG-C007539,COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)c1cnnn1C,test,8,1,1,42996
neg,NEG-C007543,COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1,test,5,1,1,132067
neg,NEG-C007554,COCCn1c(N[C@@H](CO)c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,test,5,1,1,298301
neg,NEG-C007555,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,test,8,1,1,519746
neg,NEG-C007573,COCCn1nnc2c1CCN(S(=O)(=O)c1cc(C(=O)O)cs1)C2,test,8,1,1,46169
neg,NEG-C007574,COCO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,test,8,1,1,115128
neg,NEG-C007578,COC[C@H]1C[C@@H](c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)cc3-4)[nH]2)N(C(=O)[C@H](NC(=O)OC)c2ccccc2)C1,test,4,1,1,424398
neg,NEG-C007580,COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1,test,5,1,1,391624
neg,NEG-C007586,COCc1c(O)cc(C)cc1Oc1c(C)c2c(c(O)c1O)C(=O)OC2,test,8,1,1,212157
neg,NEG-C007589,COCc1cc(=O)n(CC(=O)Nc2ccc3c(c2)CCC3)c(-c2ccncc2)n1,test,5,1,1,334572
neg,NEG-C007608,COCc1nc(NC(=O)CC(Cn2cccc2)c2ccc(Cl)cc2)n[nH]1,test,8,1,1,216252
neg,NEG-C007609,COCc1nc(NC(=O)CC(c2ccccc2)n2cccc2)n[nH]1,test,8,1,1,177327
neg,NEG-C007619,COCc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1,test,8,1,1,20397
neg,NEG-C007628,CO[C@@H]1CC[C@H](OC[C@]2(COC(=O)c3ccc(C)[nH]3)[C@H](OC(C)=O)CC[C@@]3(C)[C@@H]4CC=C(C)[C@@H](C5=C(O)C(=O)OC5O)[C@]4(C)CC[C@@H]32)O[C@H]1C,test,8,1,1,418277
neg,NEG-C007637,CO[C@@H]1[C@]2(O)C(=O)N3/C=C\C(C)(C)c4[nH]c5ccccc5c4/C=C\3C(=O)N2[C@]23[C@H](CO)C(C)(C)N2c2ccccc2[C@]13O,test,4,1,1,412493
neg,NEG-C007642,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,test,8,1,1,455657
neg,NEG-C007647,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C,test,16,1,1,421722
neg,NEG-C007652,CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCN(C)C)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O,test,5,1,1,411802
neg,NEG-C007658,CO[C@H]1C[C@H](O[C@@H]2/C(C)=C/C[C@@H]3C[C@@H](C[C@]4(CC[C@H](C)[C@@H](C5CCCCC5)O4)O3)OC(=O)[C@@H]3C=C(C)/C(=N/O)[C@H]4OC/C(=C\C=C\[C@@H]2C)[C@]43O)O[C@@H](C)[C@@H]1O,test,4,1,1,421802
neg,NEG-C007668,COc1c(-c2ccccc2)cc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccccc2)c1O,test,5,1,1,376445
neg,NEG-C007675,COc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCCCF,test,5,1,1,14031
neg,NEG-C007682,COc1c(C(CC(C)C)OC(C)=O)ccc(Oc2c(O)cc(C)cc2/C=C/C(C)=O)c1C(=O)O,test,5,1,1,387722
neg,NEG-C007700,COc1c(C)cnc2c1c(=O)n(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c(=O)n2C,test,9,1,1,243252
neg,NEG-C007726,COc1c(O)cc2c(=O)c3c(O)cc(O)c(CC=C(C)C)c3oc2c1CC=C(C)C,test,8,1,1,367786
neg,NEG-C007731,COc1c(O)cc2c(c1O)C(=O)O[C@H](C)[C@H]2O,test,8,1,1,13848
neg,NEG-C007736,COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,test,5,1,1,316702
neg,NEG-C007742,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,test,16,1,1,460992
neg,NEG-C007766,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O,test,8,1,1,354169
neg,NEG-C007774,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C(C(C)(C)O)C(C)(CCC(=O)O)C1C2,test,5,1,1,382084
neg,NEG-C007775,COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CC(O)C(C(C)(C)O)[C@](C)(CCC(=O)O)[C@H]1C2,test,5,1,1,382058
neg,NEG-C007776,COc1c2c(c(O)c3c(=O)c4c(OC)c(OS(=O)(=O)O)ccc4oc13)C1CCCC(C)(O2)O1,test,8,1,1,309492
neg,NEG-C007779,COc1c2cc(c(O)c1OC)-c1cc(ccc1O)CCC(O)CCCC2,test,5,1,1,543445
neg,NEG-C007780,COc1c2cc(c(O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1,test,5,1,1,543440
neg,NEG-C007783,COc1c[nH]c(C(=O)N[C@@H]2C[C@H]2C2CCCCC2)cc1=O,test,8,1,1,148184
neg,NEG-C007785,COc1cc(-c2c(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)cc2)oc(=O)c1,test,8,1,1,413930
neg,NEG-C007794,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O,test,5,1,1,460987
neg,NEG-C007803,COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc(O)c1OC,test,4,1,1,205410
neg,NEG-C007806,COc1cc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c2=O)cc(O)c1OC,test,5,1,1,367735
neg,NEG-C007810,COc1cc(-c2nnc3sc(-c4cc(CC(C)C)[nH]n4)nn23)cc(OC)c1OC,test,5,1,1,260752
neg,NEG-C007823,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)ccc1O,test,11,1,1,497427
neg,NEG-C007830,COc1cc(/C(C)=C/C(C)CC(=O)O)oc(=O)c1C,test,5,1,1,72729
neg,NEG-C007851,COc1cc(/C=C/C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)ccc1O,test,5,1,1,345456
neg,NEG-C007859,COc1cc(/C=C/C(=O)OCc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,403671
neg,NEG-C007877,COc1cc(/C=C/c2cc(O)cc(O)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,4,1,1,319266
neg,NEG-C007878,COc1cc(/C=C/c2cc(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)ccc1O,test,4,1,1,319236
neg,NEG-C007885,COc1cc(/C=N/NC(=O)CSc2ccccc2C)ccc1C,test,7,1,1,217167
neg,NEG-C007890,COc1cc(=O)[nH]cc1C(=O)N1CCCCCC1c1cccn1C,test,4,1,1,228011
neg,NEG-C007892,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,test,5,1,1,551988
neg,NEG-C007916,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,test,4,1,1,464014
neg,NEG-C007928,COc1cc(C(=O)NCCO)ccc1O,test,5,1,1,4012
neg,NEG-C007931,COc1cc(C(=O)NCc2nc(C)c(C(=O)O)s2)ccc1C,test,5,1,1,93712
neg,NEG-C007934,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC,test,8,1,1,540090
neg,NEG-C007938,COc1cc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc(OC)c1OC,test,8,1,1,311762
neg,NEG-C007940,COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc(OC)c1OC,test,8,1,1,328967
neg,NEG-C007944,COc1cc(C(=O)Nc2ccc3ccccc3c2)cc(OC)c1OC,test,8,1,1,281006
neg,NEG-C007946,COc1cc(C(=O)Nc2cccc(OCC(=O)N(C)C)c2)cc(OC)c1C,test,8,1,1,292674
neg,NEG-C007949,COc1cc(C(=O)Nc2nc(C)cs2)cc(OC)c1OC,test,5,1,1,66766
neg,NEG-C007951,COc1cc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc(OC)c1OC,test,8,1,1,249682
neg,NEG-C007952,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,test,8,1,1,517945
neg,NEG-C007953,COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc(OC)c1OC,test,7,1,1,292755
neg,NEG-C007954,COc1cc(C(=O)O)c2ccccc2n1,test,4,1,1,21096
neg,NEG-C007970,COc1cc(C(=O)OC2(C(=O)O)CC3CCC(C2)N3C)cc(OC)c1OC,test,5,1,1,268018
neg,NEG-C007978,COc1cc(C(=O)OC[C@@]2(O)CO[C@@H](O[C@H]3[C@H](Oc4ccc(O)cc4)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)cc(OC)c1O,test,5,1,1,388412
neg,NEG-C007984,COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC,test,10,1,1,386475
neg,NEG-C007996,COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O,test,5,1,1,551606
neg,NEG-C008000,COc1cc(C)c(C(=O)OC2C(C)OC(OC3CCC(C)C4C3C=C(C)C3C(C)=CCCC(C)=CC5(C)C=C(C(=O)O)C(C)CC56OC(=O)/C(=C(\O)C34C)C6=O)C(O)C2O)c(OC)c1,test,4,1,1,424937
neg,NEG-C008010,COc1cc(C)c(C)cc1S(=O)(=O)NCCC(O)c1ccco1,test,5,1,1,520461
neg,NEG-C008016,COc1cc(C)c(S(=O)(=O)Nc2cn[nH]c2C)cc1C,test,5,1,1,47074
neg,NEG-C008026,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O,test,5,1,1,549255
neg,NEG-C008027,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C,test,8,1,1,494967
neg,NEG-C008031,COc1cc(C2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc3O2)ccc1O,test,4,1,1,399946
neg,NEG-C008037,COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3C2CO)ccc1O,test,10,1,1,393296
neg,NEG-C008038,COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)OC[C@H]4O[C@@H](OC(C)(C)C(=O)O)[C@H](O)[C@@H](O)[C@@H]4O)cc3C2CO)ccc1O,test,5,1,1,406520
neg,NEG-C008045,COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1O,test,8,1,1,309848
neg,NEG-C008046,COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1OC,test,5,1,1,335144
neg,NEG-C008053,COc1cc(CC(CO)c2cc(CCCO)cc(OC)c2O)ccc1O,test,5,1,1,297380
neg,NEG-C008054,COc1cc(CC(COC2OC(CO)C(O)C(O)C2O)c2cc(/C=C/CO)cc(OC)c2O)ccc1O,test,5,1,1,388846
neg,NEG-C008057,COc1cc(CC2COC(=O)C2(O)Cc2ccc(O)c(OC)c2)ccc1O,test,5,1,1,288422
neg,NEG-C008060,COc1cc(CC2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O,test,7,1,1,388828
neg,NEG-C008063,COc1cc(CCC(=O)CCCCc2ccc(O)c(O)c2)cc(O)c1O,test,5,1,1,294040
neg,NEG-C008065,COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1,test,5,1,1,492055
neg,NEG-C008075,COc1cc(CNC(=O)c2cc(F)ccc2F)ccc1C(=O)O,test,8,1,1,118939
neg,NEG-C008081,COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O,test,5,1,1,461028
neg,NEG-C008084,COc1cc(C[C@@H]2COC(=O)[C@@]2(O)Cc2ccc(O)c(OC)c2)ccc1O,test,5,1,1,288435
neg,NEG-C008087,COc1cc(C[C@H]2COC(=O)[C@]2(O)Cc2ccc(O)c(OC)c2)ccc1O,test,8,1,1,288440
neg,NEG-C008094,COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)c1,test,4,1,1,205829
neg,NEG-C008107,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1,test,5,1,1,472694
neg,NEG-C008110,COc1cc(F)ccc1N1CCN(C(=O)c2ccc3[nH]c(=O)n(C)c3c2)CC1,test,5,1,1,284609
neg,NEG-C008111,COc1cc(N2CC(CNC(=O)c3ccccc3)OC2=O)cc(OC)c1OC,test,5,1,1,287323
neg,NEG-C008115,COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1,test,5,1,1,387982
neg,NEG-C008120,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1,test,8,1,1,545524
neg,NEG-C008121,COc1cc(N2CCOCC2)ccc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1,test,5,1,1,339263
neg,NEG-C008122,COc1cc(NC(=O)C2C3C=C[C@]4(CN(c5cc(C)on5)C(=O)C24)O3)cc(OC)c1OC,test,5,1,1,336451
neg,NEG-C008123,COc1cc(NC(=O)C2CC=CC2)ccc1C(=O)O,test,8,1,1,64919
neg,NEG-C008124,COc1cc(NC(=O)C2CCCCC2C(=O)O)c(OC)cc1Cl,test,8,1,1,141509
neg,NEG-C008134,COc1cc(NC(=O)CSCc2ccccc2)cc(OC)c1OC,test,5,1,1,223072
neg,NEG-C008143,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl,test,8,1,1,470798
neg,NEG-C008153,COc1cc(NC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc(OC)c1,test,5,1,1,339731
neg,NEG-C008168,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,test,8,1,1,457138
neg,NEG-C008173,COc1cc(NS(=O)(=O)c2cc(-c3cnn4c(C)cc(C)nc34)ccc2OC)cc(OC)c1,test,2,1,1,353967
neg,NEG-C008178,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,test,6,1,1,13722
neg,NEG-C008186,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC,test,5,1,1,528242
neg,NEG-C008191,COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,test,8,1,1,390588
neg,NEG-C008192,COc1cc(Nc2ncnc3ccccc23)cc(OC)c1OC,test,8,1,1,167714
neg,NEG-C008209,COc1cc(O)c(CCC(=O)O)cc1C1OC(=O)C(C)(O)C1O,test,5,1,1,101723
neg,NEG-C008213,COc1cc(O)c(Oc2cc(C)cc(O)c2C(=O)O)c(CO)c1,test,5,1,1,129241
neg,NEG-C008214,COc1cc(O)c2c(=O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(-c3ccc(O)cc3)oc2c1,test,5,1,1,408115
neg,NEG-C008217,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1,test,8,1,1,160569
neg,NEG-C008220,COc1cc(O)c2c(=O)c(OC3OC(COC(=O)CC(C)(O)CC(=O)O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,test,8,1,1,413960
neg,NEG-C008227,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1,test,5,1,1,393888
neg,NEG-C008238,COc1cc(O)c2c(=O)oc(C(O)C(O)CCl)cc2c1,test,5,1,1,39675
neg,NEG-C008243,COc1cc(O)c2c(c1)C1(OC2=O)C(C)=CC(=O)C1O,test,5,1,1,58497
neg,NEG-C008259,COc1cc(O)cc(C)c1C(=O)O[C@H]1[C@@H](O)[C@@H](n2ccc(=O)[nH]c2=O)O[C@@H]1CO,test,5,1,1,218145
neg,NEG-C008262,COc1cc(O)cc(CCc2cccc(O)c2)c1,test,4,1,1,94665
neg,NEG-C008268,COc1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@H](O)[C@H]2O)c1OC,test,5,1,1,481071
neg,NEG-C008308,COc1cc(OC)cc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1,test,4,1,1,344482
neg,NEG-C008310,COc1cc(OC)cc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1,test,7,1,1,92626
neg,NEG-C008317,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,test,8,1,1,483480
neg,NEG-C008319,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)OCO3)c1,test,5,1,1,125295
neg,NEG-C008343,COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1,test,5,1,1,365779
neg,NEG-C008347,COc1cc(S(=O)(=O)Nc2cccc(C)n2)ccc1Cl,test,8,1,1,39569
neg,NEG-C008353,COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O,test,8,1,1,122225
neg,NEG-C008367,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c2)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,4,1,1,411288
neg,NEG-C008376,COc1cc2[nH]c(CSCC(=O)N[C@H](C(=O)O)C(C)C)nc(=O)c2cc1OC,test,5,1,1,228795
neg,NEG-C008380,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@](O)(CO)[C@H]4O)c(O)cc3oc2cc1O,test,8,1,1,495181
neg,NEG-C008392,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,test,8,1,1,485594
neg,NEG-C008393,COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1,test,8,1,1,413722
neg,NEG-C008398,COc1cc2c(c(O)c1OC/C=C(\C)CC/C=C(/C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O,test,8,1,1,553595
neg,NEG-C008399,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2,test,1,1,1,497046
neg,NEG-C008402,COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)O)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2,test,1,1,1,388134
neg,NEG-C008417,COc1cc2c(cc1O)[C@H](c1ccc(O)c(O)c1)[C@@H](CO)[C@H](CO)C2,test,4,1,1,260989
neg,NEG-C008418,COc1cc2c(cc1O)[C@H](c1ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)c1)[C@@H](CO)[C@](O)(CO)C2,test,3,1,1,551621
neg,NEG-C008435,COc1cc2c(cc1OC)CN(C(C)c1ccc(C(=O)O)o1)CC2,test,5,1,1,223131
neg,NEG-C008450,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC,test,5,1,1,492749
neg,NEG-C008464,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O,test,7,1,1,306428
neg,NEG-C008467,COc1cc2nccc(Oc3ccc(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)nc3)c2cc1OC,test,5,1,1,410151
neg,NEG-C008478,COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC,test,8,1,1,330494
neg,NEG-C008488,COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1OC,test,5,1,1,160712
neg,NEG-C008498,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,test,5,1,1,550577
neg,NEG-C008500,COc1cc2occc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1CCC(=O)O,test,5,1,1,226516
neg,NEG-C008502,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl,test,8,1,1,527091
neg,NEG-C008504,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1,test,8,1,1,469219
neg,NEG-C008505,COc1cc[nH]c(=O)c1C(=O)O,test,5,1,1,433611
neg,NEG-C008511,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)NC(C)(C)C,test,5,1,1,190619
neg,NEG-C008515,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1,test,8,1,1,461053
neg,NEG-C008518,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC,test,10,1,1,205309
neg,NEG-C008521,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,test,5,1,1,547109
neg,NEG-C008524,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c3o2)cc1,test,5,1,1,399319
neg,NEG-C008540,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,test,3,1,1,466106
neg,NEG-C008541,COc1ccc(-c2cc(N3CCC(C(=O)Nc4cc(Cl)ccc4C#N)CC3)ncn2)cc1,test,8,1,1,363466
neg,NEG-C008547,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)Nc2ccc(C)cc2C)C4)cc1,test,7,1,1,376814
neg,NEG-C008548,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1,test,4,1,1,481966
neg,NEG-C008576,COc1ccc(-c2cncc(C(=O)O)c2)cc1,test,5,1,1,37442
neg,NEG-C008580,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,test,8,1,1,461103
neg,NEG-C008583,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O,test,8,1,1,117947
neg,NEG-C008587,COc1ccc(-c2csc(N3C(=O)CNC3=S)n2)cc1,test,4,1,1,37177
neg,NEG-C008614,COc1ccc(-c2ncnc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2F)cc1,test,4,1,1,352280
neg,NEG-C008620,COc1ccc(-c2nnc(NC(=O)N3CC(O)C(C)(C)C3)s2)cc1,test,5,1,1,143809
neg,NEG-C008621,COc1ccc(-c2nnc(SCC(=O)CSc3nnc(-c4ccc(OC)cc4)n3C)n2C)cc1,test,1,1,1,354093
neg,NEG-C008622,COc1ccc(-c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1OC,test,5,1,1,352865
neg,NEG-C008626,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,test,5,1,1,393249
neg,NEG-C008627,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,test,8,1,1,498787
neg,NEG-C008646,COc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)cc1,test,5,1,1,378765
neg,NEG-C008656,COc1ccc(/C=C/C(=O)O[C@H](C(=O)O)[C@](O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1O,test,8,1,1,486428
neg,NEG-C008661,COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1O,test,5,1,1,88700
neg,NEG-C008664,COc1ccc(/C=C\C(=O)O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,test,5,1,1,144638
neg,NEG-C008666,COc1ccc(/C=N/NC(=O)CCC2C(=O)NN=C2C)c(OC)c1,test,8,1,1,144139
neg,NEG-C008673,COc1ccc(/C=N/NC(=O)c2csc3c2CCCC3)cc1COc1ccccc1C(N)=O,test,4,1,1,376739
neg,NEG-C008676,COc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1CSCc1ccco1,test,5,1,1,279019
neg,NEG-C008677,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,test,5,1,1,468288
neg,NEG-C008682,COc1ccc(Br)c(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1,test,5,1,1,83028
neg,NEG-C008685,COc1ccc(C(=O)C(CCC(=O)O)c2ccc(OC)cc2)cc1,test,5,1,1,254630
neg,NEG-C008686,COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1,test,5,1,1,395360
neg,NEG-C008692,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,test,16,1,2,509117
neg,NEG-C008695,COc1ccc(C(=O)N2CCN(c3nnc(C)s3)CC2)c(O)c1,test,5,1,1,100840
neg,NEG-C008699,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1,test,8,1,1,523375
neg,NEG-C008701,COc1ccc(C(=O)NC(C)C(C)C(=O)O)c(F)c1,test,5,1,1,45280
neg,NEG-C008709,COc1ccc(C(=O)NC2CCCC(OC(=O)Nc3ccc(F)cc3)C2)c(OC)c1,test,8,1,1,339133
neg,NEG-C008711,COc1ccc(C(=O)NCC(=O)Nc2cc(C)cc(C)c2)cc1OC,test,8,1,1,259240
neg,NEG-C008727,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,test,4,1,1,473054
neg,NEG-C008748,COc1ccc(C(=O)O)cc1NS(=O)(=O)c1cncc(F)c1,test,8,1,1,37034
neg,NEG-C008749,COc1ccc(C(=O)O)cc1Oc1cc(C=O)ccc1O,test,5,1,1,84781
neg,NEG-C008766,COc1ccc(C(C)Nc2ncnc3sccc23)cc1,test,5,1,1,90982
neg,NEG-C008767,COc1ccc(C(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)NC(=O)C(F)(F)F)cc1,test,5,1,1,352054
neg,NEG-C008770,COc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1,test,5,1,1,317459
neg,NEG-C008771,COc1ccc(C(CNC(=O)CCC2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1,test,8,1,1,402237
neg,NEG-C008782,COc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1,test,5,1,1,375601
neg,NEG-C008809,COc1ccc(C)cc1NS(=O)(=O)CCOc1ccccc1,test,1,1,1,140941
neg,NEG-C008817,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,test,8,1,1,470785
neg,NEG-C008819,COc1ccc(C2(CNC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1,test,5,1,1,410567
neg,NEG-C008820,COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1,test,5,1,1,377272
neg,NEG-C008825,COc1ccc(C2=NN(C(=O)C3CC3C(=O)O)C(c3ccco3)C2)cc1,test,5,1,1,246703
neg,NEG-C008828,COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(c2cccc4ccccc24)C3)cc1,test,4,1,1,390849
neg,NEG-C008835,COc1ccc(C2C(C(=O)O)C(C(=O)O)C2c2ccc(OC)cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1,test,5,1,1,411091
neg,NEG-C008838,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,test,8,1,1,553045
neg,NEG-C008842,COc1ccc(C2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1,test,8,1,1,245037
neg,NEG-C008849,COc1ccc(C2CCCN2C(=O)CCc2nc(=O)c3ccccc3[nH]2)cc1OC,test,5,1,1,354938
neg,NEG-C008853,COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1,test,5,1,1,129018
neg,NEG-C008863,COc1ccc(C2c3sc(=O)[nH]c3SC3C(=O)N(c4ccc(C)cc4)C(=O)C32)cc1,test,8,1,1,329402
neg,NEG-C008868,COc1ccc(CC(=O)NCC2(O)CCOCC2)cc1OC,test,5,1,1,152103
neg,NEG-C008872,COc1ccc(CC(=O)NNC(=O)Cc2ccc(OC)cc2)cc1,test,5,1,1,217885
neg,NEG-C008877,COc1ccc(CC(=O)Nc2ccc(-c3nc(Cn4nc(C)cc4C)c(C)o3)cc2)cc1,test,2,1,1,377392
neg,NEG-C008886,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1,test,16,1,1,488275
neg,NEG-C008888,COc1ccc(CC(C)(O)CNc2nc3ccccc3o2)cc1,test,5,1,1,217411
neg,NEG-C008890,COc1ccc(CC(C)CNC(=O)N2CCn3cnnc3C2)cc1OC,test,5,1,1,233985
neg,NEG-C008892,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,test,5,1,1,450341
neg,NEG-C008894,COc1ccc(CCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1,test,8,1,1,249214
neg,NEG-C008898,COc1ccc(CCC(=O)Nc2cc3c(cc2C)N(C)S(=O)(=O)N3C)cc1,test,6,1,1,262478
neg,NEG-C008922,COc1ccc(CCNc2cc(=O)oc3ccccc23)cc1OC,test,8,1,1,250892
neg,NEG-C008929,COc1ccc(CCS(=O)(=O)NCC(c2ccsc2)n2nc(C)cc2C)cc1,test,5,1,1,295156
neg,NEG-C008933,COc1ccc(CCS(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)cc1,test,5,1,1,377243
neg,NEG-C008937,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,test,8,1,1,494800
neg,NEG-C008938,COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)cc1,test,5,1,1,349383
neg,NEG-C008940,COc1ccc(CN(C)C(=O)c2ccc(C(=O)O)s2)c(OC)c1,test,5,1,1,132975
neg,NEG-C008952,COc1ccc(CNC(=O)N2CC3(C2)C(C(N)=O)CCS3(=O)=O)cc1,test,1,1,1,146034
neg,NEG-C008956,COc1ccc(CNC(=O)NCC2(O)CCCC2)cc1OC,test,4,1,1,152579
neg,NEG-C008960,COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC,test,4,1,1,350200
neg,NEG-C008968,COc1ccc(CNc2ncnc3c(C(=O)O)csc23)c(OC)c1,test,8,1,1,124459
neg,NEG-C008981,COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O,test,4,1,1,507060
neg,NEG-C008983,COc1ccc(Cl)cc1-c1n[nH]c(=S)n1-c1ccccc1,test,5,1,1,83315
neg,NEG-C008988,COc1ccc(Cl)cc1C(=O)Nc1nnc(-c2ccnn2C(C)C)o1,test,8,1,1,125872
neg,NEG-C008997,COc1ccc(Cl)cc1NC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C,test,5,1,1,205953
neg,NEG-C009007,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,test,5,1,1,212706
neg,NEG-C009010,COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1,test,4,1,1,538756
neg,NEG-C009013,COc1ccc(Cl)cc1[C@]1(F)C(=O)Nc2cc(C(F)(F)F)ccc21,test,8,1,1,460582
neg,NEG-C009023,COc1ccc(F)cc1C(=O)Nc1cccc(-c2ncn[nH]2)c1,test,7,1,1,119238
neg,NEG-C009029,COc1ccc(F)cc1S(=O)(=O)NCc1cccnc1-c1ccsc1,test,5,1,1,161958
neg,NEG-C009033,COc1ccc(N(C)c2nnc(-c3ccc(NC(=O)C4CC4)cc3)s2)cc1,test,8,1,1,283254
neg,NEG-C009053,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC,test,8,1,1,475838
neg,NEG-C009055,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1,test,8,1,1,365343
neg,NEG-C009058,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,test,5,1,1,481860
neg,NEG-C009060,COc1ccc(NC(=O)C2=C(C)Nc3nc(-c4cccs4)nn3C2c2ccccc2OC)cc1,test,5,1,1,375221
neg,NEG-C009063,COc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1,test,8,1,1,191977
neg,NEG-C009066,COc1ccc(NC(=O)C2CCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)CC2)cc1,test,4,1,1,350854
neg,NEG-C009070,COc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(C)o2)cc1,test,8,1,1,176350
neg,NEG-C009075,COc1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)cc1,test,5,1,1,252671
neg,NEG-C009081,COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)cc1Cl,test,13,1,2,354409
neg,NEG-C009084,COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(C)cc2)cc1Cl,test,8,1,1,348921
neg,NEG-C009092,COc1ccc(NC(=O)N2CCC(Nc3cc(C(F)(F)F)ncn3)CC2)cc1OC,test,3,1,1,258274
neg,NEG-C009095,COc1ccc(NC(=O)N2CCCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2)cc1,test,1,1,1,369317
neg,NEG-C009112,COc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)c(OC)c1,test,5,1,1,368329
neg,NEG-C009118,COc1ccc(NC(=O)c2c(F)cccc2F)cc1N1CCCC1=O,test,5,1,1,203388
neg,NEG-C009121,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,test,8,1,1,517958
neg,NEG-C009126,COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,test,16,1,1,350519
neg,NEG-C009136,COc1ccc(NC(=O)c2csc3c2CCCC3)cc1NS(C)(=O)=O,test,5,1,1,180481
neg,NEG-C009166,COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(Sc3nncn3C)n2)cc1,test,8,1,1,283725
neg,NEG-C009178,COc1ccc(OC(F)(F)F)c(C(=O)O)c1,test,8,1,1,444633
neg,NEG-C009182,COc1ccc(OC)c(-c2cc(C(=O)NCc3ccc(-c4ccoc4)cc3)n(C)n2)c1,test,4,1,1,364755
neg,NEG-C009200,COc1ccc(OC)c(NS(=O)(=O)c2ccc(Cl)nc2)c1,test,8,1,1,451219
neg,NEG-C009216,COc1ccc(OC)c2c1cc(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)n2C,test,8,1,1,378979
neg,NEG-C009223,COc1ccc(OCC(=O)Nc2cc(=O)oc3ccccc23)cc1,test,8,1,1,202745
neg,NEG-C009225,COc1ccc(OCC(=O)Nc2ccc(SCc3cccnc3)cc2)cc1,test,5,1,1,308680
neg,NEG-C009231,COc1ccc(OCc2noc(CNC(=O)c3cc(C)oc3C)n2)cc1,test,4,1,1,214053
neg,NEG-C009232,COc1ccc(OP(C)(=O)Nc2cccc(Br)c2)cc1,test,8,1,1,62776
neg,NEG-C009238,COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccc(Cl)cc2)c2ccco2)cc1,test,5,1,1,307949
neg,NEG-C009244,COc1ccc(S(=O)(=O)N(C)Cc2ccco2)c(CC(=O)O)c1,test,2,1,1,97972
neg,NEG-C009252,COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1,test,6,1,1,507749
neg,NEG-C009257,COc1ccc(S(=O)(=O)NC2CC(=O)N(C)C2)cc1C(=O)O,test,5,1,1,45776
neg,NEG-C009263,COc1ccc(S(=O)(=O)NCCC(O)C2CC2)cc1Cl,test,8,1,1,48433
neg,NEG-C009264,COc1ccc(S(=O)(=O)NCCC(O)c2cccn2C)c(C)c1,test,5,1,1,464009
neg,NEG-C009266,COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1OC,test,8,1,1,173877
neg,NEG-C009268,COc1ccc(S(=O)(=O)NCCc2cnoc2)cc1Cl,test,8,1,1,25067
neg,NEG-C009290,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,test,6,1,1,488201
neg,NEG-C009301,COc1ccc(S(C)(=O)=O)cc1C(=O)NC1CCN(Cc2ccccc2)C1=O,test,5,1,1,287275
neg,NEG-C009305,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1,test,5,1,1,338662
neg,NEG-C009310,COc1ccc([C@@H]2CC(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3O2)cc1OC,test,4,1,1,403685
neg,NEG-C009324,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1,test,8,1,1,463195
neg,NEG-C009328,COc1ccc2[nH]cc(CC(=O)N3CCCCC3c3ccnn3C)c2c1,test,2,1,1,293040
neg,NEG-C009333,COc1ccc2[nH]cc(CCN3C(=O)N[C@@H](CCC(=O)O)C3=O)c2c1,test,5,1,1,176536
neg,NEG-C009352,COc1ccc2c(=O)c(-c3c(C)cc(C)cc3C)c(O)[nH]c2c1,test,8,1,1,250635
neg,NEG-C009353,COc1ccc2c(=O)c(C(=O)NCCc3ccccn3)c[nH]c2c1,test,8,1,1,207337
neg,NEG-C009356,COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)CC(C)(C)C#N)CC5)c5ccc(F)cc45)cc3Cl)cnn2c1,test,4,1,1,413671
neg,NEG-C009377,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2,test,8,1,1,524269
neg,NEG-C009388,COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)OC(C)(C)C)ccc1F)cn2C(C)=O,test,8,1,1,352094
neg,NEG-C009394,COc1ccc2c(c1)sc1nc(O)c(-c3ccccc3)c(=O)n12,test,5,1,1,156904
neg,NEG-C009395,COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,test,5,1,1,285818
neg,NEG-C009404,COc1ccc2cc(C#N)c(SCC(=O)Nc3nc4cc(C)ccc4s3)nc2c1,test,8,1,1,303766
neg,NEG-C009406,COc1ccc2cc(C(=O)N3CCOCC3C(=O)O)cnc2c1,test,5,1,1,127698
neg,NEG-C009407,COc1ccc2cc(C(=O)NC3CCN(c4cn(C)c(=O)n(C)c4=O)CC3)[nH]c2c1,test,5,1,1,320668
neg,NEG-C009408,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,test,8,1,1,472922
neg,NEG-C009409,COc1ccc2cc(C(=O)NCC3(OCCO)CCCC3)[nH]c2c1,test,8,1,1,231183
neg,NEG-C009420,COc1ccc2ccccc2c1C1NC(=O)NC2=C1C(=O)N(CCN1CCOCC1)C2,test,7,1,1,356221
neg,NEG-C009421,COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4cc(C)c(C)cc4C)c3)cn2n1,test,8,1,1,353759
neg,NEG-C009424,COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1,test,8,1,1,361678
neg,NEG-C009426,COc1ccc2nc(C)cc(SCC(=O)Nc3csc4nc(=O)c(C)nn34)c2c1,test,5,1,1,244146
neg,NEG-C009430,COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,test,5,1,1,86052
neg,NEG-C009436,COc1ccc2nc(Sc3ncccc3C(=O)O)[nH]c2c1,test,5,1,1,56717
neg,NEG-C009446,COc1ccc2nccc(C(=O)O)c2c1,test,5,1,1,21332
neg,NEG-C009451,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F,test,29,1,1,410233
neg,NEG-C009455,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,test,5,1,1,481837
neg,NEG-C009470,COc1cccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)c1OC,test,8,1,1,264514
neg,NEG-C009482,COc1cccc(/C=N/Nc2ccccc2C(=O)O)c1OCc1ccccc1,test,5,1,1,331634
neg,NEG-C009485,COc1cccc(C(=O)N2c3ccccc3NC(=O)CC2C)c1,test,5,1,1,210169
neg,NEG-C009486,COc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1,test,5,1,1,74689
neg,NEG-C009488,COc1cccc(C(=O)NC2CCc3nc[nH]c3C2)c1,test,5,1,1,96087
neg,NEG-C009492,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1,test,5,1,1,469227
neg,NEG-C009499,COc1cccc(C(=O)NCCn2ccnc2-c2cnccn2)c1,test,6,1,2,168760
neg,NEG-C009509,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,test,6,1,1,487745
neg,NEG-C009511,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1,test,6,1,1,496692
neg,NEG-C009535,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1,test,5,1,1,492465
neg,NEG-C009538,COc1cccc(CC(=O)Nc2ccc(-c3ccn[nH]3)cc2)c1,test,5,1,1,206861
neg,NEG-C009546,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,test,4,1,1,483405
neg,NEG-C009554,COc1cccc(CN2CCNC(=O)C2CC(=O)O)c1OC,test,5,1,1,106147
neg,NEG-C009557,COc1cccc(CNC(=O)C2CCC(=O)NC2)c1,test,2,1,1,71564
neg,NEG-C009566,COc1cccc(COc2cn(C)c(C(=O)NCCc3c[nH]c4ccccc34)cc2=O)c1,test,5,1,1,376708
neg,NEG-C009569,COc1cccc(N2CC(=O)N(NC(=O)CSc3ccccc3)CC2=O)c1,test,8,1,1,249627
neg,NEG-C009570,COc1cccc(N2CC(C(=O)Nc3cccc(C(=O)O)c3)CC2=O)c1,test,8,1,1,246725
neg,NEG-C009600,COc1cccc(NC(=O)NCCn2ccc(C(F)(F)F)n2)c1,test,13,1,1,63535
neg,NEG-C009604,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2COc3ccccc3O2)c1,test,5,1,1,375732
neg,NEG-C009625,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,test,5,1,1,495423
neg,NEG-C009631,COc1cccc(S(=O)(=O)NCC(O)C2CCCCC2)c1,test,8,1,1,113310
neg,NEG-C009635,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,test,5,1,1,472481
neg,NEG-C009636,COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12,test,5,1,1,349429
neg,NEG-C009645,COc1cccc2c1N(C(=O)c1csc(NC(C)=O)n1)CCC2,test,8,1,1,131008
neg,NEG-C009647,COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3ccc(F)cc13)C2,test,8,1,1,276492
neg,NEG-C009648,COc1cccc2c1OCC(NC(=O)c1cc(C)c(C(=O)O)o1)C2,test,8,1,1,169741
neg,NEG-C009651,COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccccc4C(C)C)n3N)oc12,test,8,1,1,336653
neg,NEG-C009668,COc1ccccc1-c1cc2n(n1)Cc1ccc(NC(C)=O)cc1OC2,test,5,1,1,280224
neg,NEG-C009672,COc1ccccc1-c1coc2cc(O)ccc2c1=O,test,16,1,1,117834
neg,NEG-C009684,COc1ccccc1-n1c(/C=C/c2ccc(O)c(O)c2)nc2ccccc2c1=O,test,5,1,1,348182
neg,NEG-C009685,COc1ccccc1-n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1,test,5,1,1,374001
neg,NEG-C009687,COc1ccccc1-n1nnc(C(=O)NCCc2c[nH]c3ccccc23)c1-c1ccccn1,test,8,1,1,374637
neg,NEG-C009691,COc1ccccc1C(=O)C(CCC(=O)O)c1ccccc1OC,test,6,1,1,254565
neg,NEG-C009700,COc1ccccc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1,test,5,1,1,199826
neg,NEG-C009701,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,test,5,1,1,512479
neg,NEG-C009702,COc1ccccc1C(CNc1ncnc2cnccc12)OC,test,4,1,1,172111
neg,NEG-C009708,COc1ccccc1C1C2=C(CC(C)(C)CC2=O)OC2(O)CC(C)(C)CC(=O)C12,test,5,1,1,370790
neg,NEG-C009728,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,test,3,1,1,517822
neg,NEG-C009731,COc1ccccc1CNS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,test,8,1,1,260561
neg,NEG-C009738,COc1ccccc1N1CCC(CNC(=O)c2cc3c([nH]2)CCCC3)C1,test,4,1,1,322795
neg,NEG-C009741,COc1ccccc1N1CCN(C(=O)Cc2csc(Nc3ccccc3)n2)CC1,test,5,1,1,338077
neg,NEG-C009750,COc1ccccc1NC(=O)NCC(c1cccs1)n1cccn1,test,5,1,1,172322
neg,NEG-C009751,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,test,8,1,1,473765
neg,NEG-C009755,COc1ccccc1NC(C)C(=O)N/N=C/c1ccc(F)cc1,test,8,1,1,170967
neg,NEG-C009764,COc1ccccc1OCC(=O)NNC(=O)Nc1ccccc1,test,8,1,1,131246
neg,NEG-C009765,COc1ccccc1OCC(=O)NNC(=O)c1cccs1,test,5,1,1,61745
neg,NEG-C009778,COc1ccccc1Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)OCCO3)cc1,test,5,1,1,307695
neg,NEG-C009784,COc1ccccc1[C@@H](NC(=O)OC(C)(C)C)C(=O)O,test,5,1,1,510932
neg,NEG-C009788,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1,test,13,1,1,529217
neg,NEG-C009803,COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CO)cc1=O,test,8,1,1,123200
neg,NEG-C009814,COc1cncc(S(=O)(=O)Nc2ccc(C(=O)O)cc2O)c1,test,8,1,1,38770
neg,NEG-C009816,COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC,test,1,1,1,391107
neg,NEG-C009819,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O,test,5,1,1,451270
neg,NEG-C009821,COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1,test,5,1,1,242241
neg,NEG-C009824,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,test,10,1,1,16710
neg,NEG-C009848,COc1nccc(C(=O)O)c1Cl,test,3,1,1,432802
neg,NEG-C009858,COc1nccnc1OC1CCN(C(=O)Nc2cccs2)C1,test,5,1,1,67310
neg,NEG-C009861,COc1nn(C)cc1C(=O)N1CCC(C(=O)Nc2ccc(Br)c(C)c2)CC1,test,4,1,1,261145
neg,NEG-C009862,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1,test,2,1,1,510376
neg,NEG-C009864,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,test,8,1,1,505314
neg,NEG-C009865,COc1nscc1CN(C)C(=O)C1(C(=O)O)CC1,test,5,1,1,15902
neg,NEG-C009866,CP(=O)(O)CCC(N)C(=O)O,test,5,1,1,426976
neg,NEG-C009870,CS(=O)(=O)C1CCCC(CC(=O)O)C1,test,4,1,1,443245
neg,NEG-C009871,CS(=O)(=O)C1CCCN(C(=O)Cc2ccc(O)cc2)CC1,test,8,1,1,109576
neg,NEG-C009879,CS(=O)(=O)CC1(C(=O)NC2CCCC2)COC1,test,5,1,1,18912
neg,NEG-C009889,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,test,8,1,1,541473
neg,NEG-C009891,CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc(F)c1,test,8,1,1,61299
neg,NEG-C009893,CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(=O)N1CCOCC1,test,7,1,1,385832
neg,NEG-C009905,CS(=O)(=O)N1CCC(CNc2ncnc3cnccc23)CC1,test,8,1,1,74009
neg,NEG-C009906,CS(=O)(=O)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1,test,8,1,1,173841
neg,NEG-C009908,CS(=O)(=O)N1CCCC(C(=O)Nc2cc(Cl)cc(Cl)c2)C1,test,10,1,1,44834
neg,NEG-C009914,CS(=O)(=O)N1CCCCC1C(=O)O,test,8,1,1,558127
neg,NEG-C009915,CS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(F)cc2)CC1,test,5,1,1,73270
neg,NEG-C009919,CS(=O)(=O)N1CCN(C(=O)Cn2c(=O)cnc3ccccc32)CC1,test,4,1,1,101063
neg,NEG-C009929,CS(=O)(=O)NC1CC(Nc2nc(-c3cccnc3)nc3c2CCC3)C1,test,5,1,1,184817
neg,NEG-C009931,CS(=O)(=O)NCC(Cc1ccc(Cl)cc1)C(=O)O,test,5,1,1,15522
neg,NEG-C009945,CS(=O)(=O)Nc1ccc(-c2nc(Cc3cccnc3)no2)cc1,test,8,1,1,88424
neg,NEG-C009949,CS(=O)(=O)Nc1ccc(F)cc1C(=O)NC1CCOCC1,test,8,1,1,46781
neg,NEG-C009956,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,test,8,1,1,502868
neg,NEG-C009962,CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1,test,5,1,1,329249
neg,NEG-C009963,CS(=O)(=O)c1cc(CNC(=O)C2(O)CCCC2)cc(C(F)(F)F)c1,test,5,1,1,98735
neg,NEG-C009969,CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1,test,5,1,1,162823
neg,NEG-C009970,CS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc3c(c2)C(=O)NC3)c1,test,5,1,1,118345
neg,NEG-C009972,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1,test,8,1,1,477602
neg,NEG-C009998,CS(=O)(=O)c1nc2cc(I)c(Cl)cc2[nH]1,test,15,1,1,437257
neg,NEG-C009999,CS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2s1,test,8,1,1,35010
neg,NEG-C010001,CS(=O)(=O)c1ncc(C#CCCCC(=O)O)cn1,test,5,1,1,13511
neg,NEG-C010016,CSCCC(C(=O)Nc1ccn2nnnc2c1)n1cccc1,test,8,1,1,67567
neg,NEG-C010028,CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1,test,8,1,1,180105
neg,NEG-C010034,CSCCC(NS(=O)(=O)c1ccc2c3c(cccc13)C(=O)N2)C(=O)O,test,8,1,1,127745
neg,NEG-C010039,CSCC[C@@H](CO)NC(=O)c1c[nH]c2c(C(C)C)cccc2c1=O,test,5,1,1,230917
neg,NEG-C010045,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,test,8,1,1,525662
neg,NEG-C010047,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,test,8,1,1,547328
neg,NEG-C010048,CSCC[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O,test,4,1,1,366884
neg,NEG-C010058,CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)O,test,5,1,1,265692
neg,NEG-C010062,CSCC[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,test,5,1,1,139617
neg,NEG-C010069,CSCC[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,test,5,1,1,99225
neg,NEG-C010090,CSc1ccc2nc(NC(=O)CCOc3ccccc3)sc2c1,test,5,1,1,164705
neg,NEG-C010102,CSc1n[nH]c(-c2ccc(Cl)cc2Cl)n1,test,8,1,1,444434
neg,NEG-C010114,CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N,test,5,1,1,456048
neg,NEG-C010115,CSc1nc(NCCCn2ccnc2)cc(C(C)(C)C)n1,test,12,1,2,113025
neg,NEG-C010127,CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,test,4,1,1,13537
neg,NEG-C010135,CSc1ncccc1C(=O)NCC(C)(O)Cc1ccsc1,test,8,1,1,99122
neg,NEG-C010143,CSc1nnc(NC(=O)CSc2nc(C)cs2)s1,test,5,1,1,439707
neg,NEG-C010145,CSc1nnc(NC(=O)CSc2nnnn2C)s1,test,8,1,1,434440
neg,NEG-C010151,CSc1nsc(SCC(=O)Nc2nncs2)n1,test,10,1,1,433240
neg,NEG-C010155,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,test,5,1,1,478642
neg,NEG-C010167,C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F,test,5,1,1,288967
neg,NEG-C010213,C[C@@H](c1ccc(-c2ccccc2)c(F)c1)c1cc(/N=C(\N)N2CCOCC2)on1,test,5,1,1,335708
neg,NEG-C010218,C[C@@H]1C(=O)OC[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312,test,8,1,1,107447
neg,NEG-C010221,C[C@@H]1C(=O)O[C@H]2[C@@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@@]12O,test,16,1,1,293876
neg,NEG-C010233,C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,test,5,1,1,75092
neg,NEG-C010252,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1,test,8,1,1,463178
neg,NEG-C010254,C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1,test,5,1,1,320554
neg,NEG-C010256,C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1,test,4,1,1,333874
neg,NEG-C010269,C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1C(=O)N[C@@H](C)c2nc3ccccc3c(=O)n21,test,5,1,1,364927
neg,NEG-C010280,C[C@@H]1O[C@@H](OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)[C@H](O)[C@H](O)[C@H]1O,test,5,1,1,394781
neg,NEG-C010285,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(O)c(O)c3)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,test,11,1,1,415354
neg,NEG-C010289,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](OC(=O)/C=C/c3ccc(O)cc3)[C@@H](O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,test,4,1,1,423193
neg,NEG-C010296,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,6,1,1,410887
neg,NEG-C010297,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,6,1,1,412933
neg,NEG-C010299,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)cc4)oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,6,1,1,412953
neg,NEG-C010302,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,4,1,1,393457
neg,NEG-C010306,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,5,1,1,394824
neg,NEG-C010307,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)cc4c3C(=O)C(O)(Cc3ccc(O)cc3)O4)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,394839
neg,NEG-C010311,C[C@@H]1O[C@@H](O[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@H]2c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,314529
neg,NEG-C010317,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O,test,6,1,1,403588
neg,NEG-C010320,C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](COC(=O)/C=C/c3ccc(O)c(O)c3)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,6,1,1,403563
neg,NEG-C010337,C[C@@H]1O[C@@H](O[C@H]2[C@@H](OC(=O)[C@]34CCC(C)(C)CC3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)CC4)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,test,4,1,1,557119
neg,NEG-C010338,C[C@@H]1O[C@@H](O[C@H]2[C@@H]3C=CO[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3[C@@]3(CO)O[C@@H]23)[C@H](O)[C@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,test,5,1,1,406781
neg,NEG-C010356,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@]34CCC(C)(C)C[C@H]3C3=CCC5[C@@]6(C)C[C@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@](CO)(C(=O)O)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,test,4,1,1,426414
neg,NEG-C010381,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)c(O)c3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,6,1,1,394873
neg,NEG-C010382,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(c3)O[C@H](c3ccc(O)cc3)CC4=O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,4,1,1,394811
neg,NEG-C010383,C[C@@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O,test,7,1,1,309568
neg,NEG-C010386,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,393924
neg,NEG-C010388,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@H]1O,test,5,1,1,397760
neg,NEG-C010395,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@H](OC(=O)/C=C/c2ccc(O)cc2)[C@H]1OC(=O)/C=C/c1ccc(O)cc1,test,8,1,1,499429
neg,NEG-C010396,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,test,8,1,1,393741
neg,NEG-C010397,C[C@@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccc(O)cc3)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,test,5,1,1,415805
neg,NEG-C010401,C[C@@H]1O[C@@H](Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,309329
neg,NEG-C010423,C[C@@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C4=CC(=O)c5cc(O)c(O)cc5[C@]4(C)CC[C@@]3(C)[C@@H]2C1,test,5,1,1,400328
neg,NEG-C010429,C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cc(C#N)cn4)CC[C@@H]32)C1,test,6,1,1,382131
neg,NEG-C010448,C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,test,12,1,1,389952
neg,NEG-C010450,C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,test,6,1,1,390145
neg,NEG-C010457,C[C@H](CCC(=O)O)C[C@H](C)C[C@H](C)C(=O)/C=C(\O)[C@H](C)C[C@H](C)C/C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@@H]1CC[C@@](C)([C@H]2CC[C@@](C)([C@@H](C)O)O2)O1,test,4,1,1,556000
neg,NEG-C010464,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,test,19,1,1,372812
neg,NEG-C010467,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,test,5,1,1,372781
neg,NEG-C010475,C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1,test,8,1,1,413681
neg,NEG-C010477,C[C@H](CC[C@@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,test,3,1,1,428003
neg,NEG-C010479,C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N,test,5,1,1,248430
neg,NEG-C010488,C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,test,8,1,1,29341
neg,NEG-C010498,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,test,8,1,1,519085
neg,NEG-C010500,C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,test,5,1,1,436096
neg,NEG-C010503,C[C@H](NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O,test,4,1,1,556042
neg,NEG-C010506,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,test,5,1,1,547297
neg,NEG-C010510,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,test,8,1,1,508418
neg,NEG-C010525,C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)C[C@@H]1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1,test,8,1,1,402374
neg,NEG-C010529,C[C@H](Nc1cc(-c2cnn(C)c2)cc(Nc2cnccn2)n1)c1ccc(F)cc1,test,4,1,1,308360
neg,NEG-C010549,C[C@H](Oc1ccc2ccccc2c1)C(=O)O,test,8,1,1,39034
neg,NEG-C010554,C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(N(C)C)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1,test,5,1,1,393115
neg,NEG-C010556,C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23,test,5,1,1,363219
neg,NEG-C010564,C[C@H]1CN(C(=O)CCc2c[nH]c3ccccc23)C[C@@H]1C(=O)O,test,8,1,1,179758
neg,NEG-C010570,C[C@H]1CN(c2ncnc3nc[nH]c23)CCN1S(C)(=O)=O,test,5,1,1,17728
neg,NEG-C010571,C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1,test,5,1,1,209768
neg,NEG-C010572,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1,test,5,1,1,533287
neg,NEG-C010573,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,test,16,1,1,243095
neg,NEG-C010574,C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1,test,6,1,1,387135
neg,NEG-C010580,C[C@H]1Cc2c(C(=O)N3CCC(c4c[nH]c5ncccc45)CC3)n[nH]c2[C@@H](C)O1,test,5,1,1,320507
neg,NEG-C010593,C[C@H]1O[C@@H](O[C@H]2[C@H](Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)O[C@@H](CO)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,test,8,1,1,393688
neg,NEG-C010598,C[C@H]1[C@H](C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C(=O)O)C(=CCC4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)C5CC[C@]43C)[C@H]12,test,4,1,1,421030
neg,NEG-C010611,C[C@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12,test,5,1,1,376473
neg,NEG-C010612,C[C@]1(C(=O)NS(=O)(=O)Cc2cccc(Cl)c2)C[C@H]2CC[C@@H]1O2,test,8,1,1,458602
neg,NEG-C010613,C[C@]1(C(=O)O)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,test,6,1,1,556080
neg,NEG-C010628,C[C@]12C=CC(=O)N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12,test,13,1,1,552157
neg,NEG-C010636,C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O,test,37,1,1,226621
neg,NEG-C010641,C[S+]([O-])CCC(N)C(=O)O,test,4,1,1,426889
neg,NEG-C010650,C[S+]([O-])c1cccc(NS(=O)(=O)c2ccc(F)c3ncccc23)c1,test,5,1,1,119173
neg,NEG-C010657,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1,test,5,1,1,492744
neg,NEG-C010660,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H]1CCN(C(=O)N(C)C)C1,test,8,1,1,355611
neg,NEG-C010665,Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC(C)N1CCN(C)CC1,test,6,1,1,272057
neg,NEG-C010666,Cc1[nH]c(=O)c(C#N)c(C)c1CSc1nnc(-c2ccccc2)n1Cc1ccccc1,test,4,1,1,363317
neg,NEG-C010670,Cc1[nH]c(=O)c(C(=O)O)cc1-c1ccccc1,test,8,1,1,37426
neg,NEG-C010677,Cc1[nH]c(SCc2ccccc2F)nc(=O)c1CC(=O)N1CCc2ccccc2C1,test,5,1,1,350740
neg,NEG-C010678,Cc1[nH]c2c(C)cccc2c(=O)c1CN1CC2(C)CC1CC(C)(C)C2,test,10,1,2,344980
neg,NEG-C010680,Cc1[nH]c2c(ccc3ccccc32)c(=O)c1CN1CC(C)OC(C)C1,test,10,1,2,317438
neg,NEG-C010681,Cc1[nH]c2cc(=O)[nH]n2c(=O)c1CCC(=O)N[C@H](CO)C(C)C,test,1,1,1,111224
neg,NEG-C010694,Cc1[nH]c2ccccc2c1C1CCC(=O)N1Cc1ccccc1,test,5,1,1,282107
neg,NEG-C010696,Cc1[nH]c2ccccc2c1CC(=O)NC(CC(C)C)c1nnc2ccccn12,test,1,1,1,339937
neg,NEG-C010698,Cc1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)O,test,5,1,1,322349
neg,NEG-C010699,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,test,8,1,1,538909
neg,NEG-C010701,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,test,8,1,1,522230
neg,NEG-C010712,Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,5,1,1,349665
neg,NEG-C010731,Cc1[nH]nc2ncc(C(=O)Nc3ccc(Oc4ccncc4)c(Cl)c3)cc12,test,8,1,1,239187
neg,NEG-C010734,Cc1[nH]ncc1C(=O)N1CCCC1c1cccnc1,test,5,1,1,66916
neg,NEG-C010741,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1,test,5,1,1,476046
neg,NEG-C010758,Cc1c(Br)cc(NCC(=O)N/N=C/c2cc([N+](=O)[O-])ccc2O)cc1Br,test,5,1,1,119704
neg,NEG-C010763,Cc1c(C#N)cccc1C(=O)Nc1cn[nH]c1-c1ccccc1F,test,8,1,1,199057
neg,NEG-C010768,Cc1c(C(=O)N2CCCC2c2cccn2C)cccc1S(N)(=O)=O,test,8,1,1,183604
neg,NEG-C010774,Cc1c(C(=O)NC2CCC(=O)NC2=O)cccc1[N+](=O)[O-],test,8,1,1,40590
neg,NEG-C010792,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F,test,12,1,1,489460
neg,NEG-C010794,Cc1c(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)cnn1-c1ccc(=O)[nH]n1,test,8,1,1,304458
neg,NEG-C010805,Cc1c(C(=O)O)cnc2ccnn12,test,8,1,1,437993
neg,NEG-C010829,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O,test,5,1,1,385247
neg,NEG-C010857,Cc1c(CCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12,test,8,1,1,366876
neg,NEG-C010860,Cc1c(CCC(=O)O)ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c1C,test,5,1,1,339027
neg,NEG-C010863,Cc1c(CNC(=O)C2CCN(C)C(=O)C2)oc2ccc(F)cc12,test,5,1,1,174731
neg,NEG-C010866,Cc1c(CNc2ncnc3ccc(F)cc23)cnn1C,test,5,1,1,61333
neg,NEG-C010876,Cc1c(Cl)c(C(=O)NNC(=S)Nc2ccc(F)cc2)nn1C,test,8,1,1,39392
neg,NEG-C010878,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,test,7,1,1,505798
neg,NEG-C010880,Cc1c(Cl)c(C(F)F)nn1C(C)C(=O)O,test,8,1,1,438713
neg,NEG-C010889,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nn1,test,5,1,1,83400
neg,NEG-C010890,Cc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)O,test,5,1,1,163665
neg,NEG-C010897,Cc1c(Cl)cnn1C(C)C(=O)O,test,7,1,1,434105
neg,NEG-C010901,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O,test,5,1,1,534279
neg,NEG-C010913,Cc1c(NC(=O)NC(CCO)c2cccs2)nnn1Cc1ccccc1F,test,8,1,1,216867
neg,NEG-C010925,Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1,test,5,1,1,542128
neg,NEG-C010933,Cc1c(O)c(C(=O)O)c(O)c2c1[C@H](C)[C@@H](C)OC2=O,test,8,1,1,42683
neg,NEG-C010951,Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCC3,test,8,1,1,384165
neg,NEG-C010955,Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1,test,5,1,1,120468
neg,NEG-C010961,Cc1c(Sc2nc3ccccc3s2)c(=O)[nH]c2cc3c(cc12)OCO3,test,5,1,1,198410
neg,NEG-C010967,Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O,test,5,1,1,164749
neg,NEG-C010968,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,test,8,1,1,454918
neg,NEG-C010972,Cc1c[nH]cc(C(=O)O)c1=O,test,8,1,1,433349
neg,NEG-C010974,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n[nH]1,test,7,1,1,288817
neg,NEG-C010998,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,test,5,1,1,490092
neg,NEG-C011010,Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)ccc1OCc1ccccc1,test,5,1,1,408847
neg,NEG-C011014,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1,test,8,1,1,528905
neg,NEG-C011018,Cc1cc(=O)[nH]c(N2CCCC(Nc3cnccn3)C2)n1,test,5,1,1,72524
neg,NEG-C011024,Cc1cc(=O)[nH]cc1C(=O)O,test,5,1,1,433384
neg,NEG-C011030,Cc1cc(=O)c(OCC(=O)Nc2ccc3nc(CO)[nH]c3c2)cn1C,test,5,1,1,172733
neg,NEG-C011032,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,test,8,1,1,474679
neg,NEG-C011036,Cc1cc(=O)c2c(O)cc(O)cc2o1,test,5,1,1,8669
neg,NEG-C011042,Cc1cc(=O)n(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12,test,5,1,1,350025
neg,NEG-C011043,Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(F)c(F)c1,test,5,1,1,85455
neg,NEG-C011052,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,test,5,1,1,524920
neg,NEG-C011055,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,test,8,1,1,465810
neg,NEG-C011059,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,test,10,1,2,509066
neg,NEG-C011071,Cc1cc(=O)oc2cc(O)c(O)cc12,test,8,1,1,8656
neg,NEG-C011075,Cc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,test,8,1,1,363812
neg,NEG-C011080,Cc1cc(Br)c(S(=O)(=O)Nc2ccncc2)cc1C,test,10,1,1,39112
neg,NEG-C011083,Cc1cc(Br)ccc1NC(=O)C1CCN(C(=O)c2cccn2-c2cccnc2)CC1,test,8,1,1,351780
neg,NEG-C011089,Cc1cc(C#N)c(=O)[nH]c1C(=O)NCCCC(C)C,test,8,1,1,73363
neg,NEG-C011094,Cc1cc(C(=O)N(CCC(=O)O)Cc2ccccc2)ncn1,test,5,1,1,130938
neg,NEG-C011097,Cc1cc(C(=O)N2CC(C(=O)Nc3ccc(F)c(Cl)c3)C2)no1,test,10,1,2,85156
neg,NEG-C011100,Cc1cc(C(=O)N2CCC(CO)(c3ccccc3)C2)c2c(C)[nH]nc2n1,test,5,1,1,287531
neg,NEG-C011102,Cc1cc(C(=O)N2CCC(NC(=O)c3ccccc3C)CC2)n[nH]1,test,8,1,1,225136
neg,NEG-C011105,Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)nn1C,test,6,1,1,260628
neg,NEG-C011106,Cc1cc(C(=O)N2CCCC(C(=O)NC3CC3)C2)c2[nH]ncc2c1,test,7,1,1,225123
neg,NEG-C011111,Cc1cc(C(=O)N2CCCN(c3ccc(Cl)c(Cl)c3)CC2)n[nH]1,test,5,1,1,133164
neg,NEG-C011118,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C,test,5,1,1,472835
neg,NEG-C011119,Cc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc(=O)[nH]1,test,8,1,1,167552
neg,NEG-C011124,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,test,5,1,1,470749
neg,NEG-C011128,Cc1cc(C(=O)NC2CC(n3cncn3)C2)ccc1F,test,5,1,1,63794
neg,NEG-C011133,Cc1cc(C(=O)NC2CN(c3ncnc4ccsc34)C2)n(C)n1,test,8,1,1,94549
neg,NEG-C011135,Cc1cc(C(=O)NCC(C)(O)C(=O)O)c2c(C)noc2n1,test,8,1,1,43719
neg,NEG-C011138,Cc1cc(C(=O)NCC(O)(c2ccoc2)c2cccs2)c(C)o1,test,5,1,1,169637
neg,NEG-C011160,Cc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2I)n[nH]1,test,8,1,1,38414
neg,NEG-C011167,Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1,test,5,1,1,495536
neg,NEG-C011172,Cc1cc(C(=O)Nc2ccc(OC(F)F)c(F)c2)nn1-c1ccccc1,test,5,1,1,200029
neg,NEG-C011174,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1F,test,8,1,1,213145
neg,NEG-C011181,Cc1cc(C(=O)Nc2nc3c(C)ccc(C)c3s2)n(C(C)C)n1,test,6,1,1,181349
neg,NEG-C011194,Cc1cc(C(=O)O)c2c(C)nn(C)c2n1,test,5,1,1,1453
neg,NEG-C011203,Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/NC(=S)NCc2ccccc2)o1,test,5,1,1,307290
neg,NEG-C011222,Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1C,test,8,1,1,359219
neg,NEG-C011225,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1,test,8,1,1,458986
neg,NEG-C011236,Cc1cc(C(F)(F)F)nn1CCC(=O)O,test,8,1,1,438756
neg,NEG-C011255,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,test,5,1,1,467370
neg,NEG-C011258,Cc1cc(C)c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)n1,test,7,1,1,164224
neg,NEG-C011294,Cc1cc(C)c(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)c(C)c1,test,8,1,1,339577
neg,NEG-C011303,Cc1cc(C)c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)s1,test,5,1,1,51190
neg,NEG-C011308,Cc1cc(C)c(S(=O)(=O)NCCC(O)c2cccn2C)cc1C,test,8,1,1,192760
neg,NEG-C011310,Cc1cc(C)c(S(=O)(=O)Nc2cc3c4c(c2)C(C)C(=O)N4CCC3)c(C)c1,test,5,1,1,317678
neg,NEG-C011320,Cc1cc(C)c2[nH]cc(C(=O)O)c(=O)c2c1,test,5,1,1,23143
neg,NEG-C011321,Cc1cc(C)c2c(-n3cccc3)c(C(=O)O)sc2n1,test,10,1,1,58029
neg,NEG-C011331,Cc1cc(C)c2cc(C(=O)O)sc2n1,test,5,1,1,9708
neg,NEG-C011335,Cc1cc(C)c2sc(NC(=O)c3ccc4ccccc4c3)nc2n1,test,4,1,1,240409
neg,NEG-C011338,Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1,test,5,1,1,370153
neg,NEG-C011343,Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2-n2ccnc2)c1,test,8,1,1,313594
neg,NEG-C011368,Cc1cc(C)cc(NC(=O)NC2CCN(c3ccccc3)C2=O)c1,test,8,1,1,255865
neg,NEG-C011381,Cc1cc(C)cc(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)c1,test,5,1,1,247031
neg,NEG-C011388,Cc1cc(C)n(-c2cc(NCCNC(=O)c3sc(-c4ccccc4)nc3C)ncn2)n1,test,8,1,1,336824
neg,NEG-C011391,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,test,8,1,1,466918
neg,NEG-C011392,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1,test,8,1,1,449090
neg,NEG-C011407,Cc1cc(C)n(CC(=O)NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1,test,5,1,1,76112
neg,NEG-C011419,Cc1cc(C)n(Cc2cccc(C(=O)Nc3c(C)n[nH]c3C)c2)n1,test,5,1,1,221856
neg,NEG-C011424,Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCN3CCN(C/C=C/C(=O)N4CCCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)CC3)=[N+]1[B-]2(F)F,test,3,1,1,422841
neg,NEG-C011430,Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)n3N)nc2n1,test,5,1,1,173548
neg,NEG-C011438,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(N)nc4C)cs3)cc2)n1,test,5,1,1,250511
neg,NEG-C011440,Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)s2)n1,test,5,1,1,398294
neg,NEG-C011445,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F,test,5,1,1,544366
neg,NEG-C011468,Cc1cc(CSc2ccccc2C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])on1,test,8,1,1,306676
neg,NEG-C011470,Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,test,8,1,1,360320
neg,NEG-C011473,Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1[nH]ncc1C#N,test,16,1,2,35782
neg,NEG-C011485,Cc1cc(Cl)ccc1OCC(=O)NCCc1nc2ccccc2[nH]1,test,8,1,1,208803
neg,NEG-C011511,Cc1cc(F)cc(S(=O)(=O)N2CCOCC2C(=O)O)c1,test,8,1,1,449784
neg,NEG-C011513,Cc1cc(F)cc2[nH]c(C(=O)O)cc12,test,8,1,1,7921
neg,NEG-C011514,Cc1cc(F)cc2c1CN(S(=O)(=O)c1ccc3[nH]c(=O)ccc3c1)CC2,test,8,1,1,243472
neg,NEG-C011520,Cc1cc(F)ccc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)on2)sc1C,test,8,1,1,117360
neg,NEG-C011526,Cc1cc(F)ccc1S(=O)(=O)NCCn1nc(-c2cccnc2)cc1C,test,8,1,1,213295
neg,NEG-C011530,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2,test,4,1,1,306718
neg,NEG-C011546,Cc1cc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)ccn1,test,6,1,1,227837
neg,NEG-C011547,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,test,8,1,1,528539
neg,NEG-C011577,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,test,2,1,1,509468
neg,NEG-C011583,Cc1cc(NC(=O)COC(=O)c2cccc(NC(=O)C(F)(F)F)c2)no1,test,8,1,1,83582
neg,NEG-C011585,Cc1cc(NC(=O)CSc2nc3cc(C)c(C)cc3[nH]2)no1,test,13,1,2,94076
neg,NEG-C011590,Cc1cc(NC(=O)Cc2ccc(F)c(Cl)c2)n(C2CCCCC2)n1,test,4,1,1,220015
neg,NEG-C011594,Cc1cc(NC(=O)Cn2cnc3c(cnn3C)c2=O)n(Cc2ccccc2)n1,test,8,1,1,250495
neg,NEG-C011596,Cc1cc(NC(=O)Cn2cncn2)n(C(C)(C)C)n1,test,8,1,1,31711
neg,NEG-C011601,Cc1cc(NC(=O)N2CCC(NC(=O)C3CCOCC3)CC2)on1,test,7,1,1,152939
neg,NEG-C011611,Cc1cc(NC(=O)NC2CCN(c3ccccn3)CC2)on1,test,5,1,1,103714
neg,NEG-C011613,Cc1cc(NC(=O)N[C@H]2Cc3ccccc3[C@H]2C)c(N(C)C)nn1,test,8,1,1,228954
neg,NEG-C011616,Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1,test,7,1,1,245107
neg,NEG-C011618,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)C)no1,test,5,1,1,183385
neg,NEG-C011623,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)no1,test,5,1,1,280242
neg,NEG-C011625,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,test,5,1,1,537575
neg,NEG-C011628,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)noc2C)no1,test,8,1,1,219336
neg,NEG-C011640,Cc1cc(NC(=O)c2cccn(Cc3ccccc3C)c2=O)c2ccccc2n1,test,5,1,1,362978
neg,NEG-C011644,Cc1cc(NC(=O)c2ccncc2)ccc1NC(=O)c1ccccc1,test,8,1,1,276656
neg,NEG-C011654,Cc1cc(NC2CN(c3cc(C(F)(F)F)ccn3)C2)ncn1,test,8,1,1,61072
neg,NEG-C011660,Cc1cc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)nc(C2CC2)n1,test,5,1,1,107157
neg,NEG-C011663,Cc1cc(NCc2cccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1,test,3,1,1,240969
neg,NEG-C011668,Cc1cc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)no1,test,5,1,1,64336
neg,NEG-C011690,Cc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1,test,8,1,1,391339
neg,NEG-C011694,Cc1cc(O)c(C(C)C)cc1N=O,test,8,1,1,3740
neg,NEG-C011698,Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C,test,8,1,1,173610
neg,NEG-C011701,Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65,test,8,1,1,404876
neg,NEG-C011702,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,test,8,1,1,363828
neg,NEG-C011713,Cc1cc(O)cc(C)c1C=C1C(=O)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)C1=O,test,5,1,1,496632
neg,NEG-C011721,Cc1cc(O)cc2c(=O)oc(CO)cc12,test,5,1,1,504026
neg,NEG-C011727,Cc1cc(OC2CCN(C(=O)Nc3cccs3)CC2)cc(=O)n1C,test,16,1,1,183679
neg,NEG-C011751,Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cccc(O)c1C2=O,test,5,1,1,309871
neg,NEG-C011753,Cc1cc(Oc2ccncc2)ccc1NC(=O)NCC12CCC(CO)(CC1)OC2,test,5,1,1,342174
neg,NEG-C011758,Cc1cc(S(=O)(=O)N2CCC(OCC(=O)O)CC2)c(C)s1,test,5,1,1,50819
neg,NEG-C011767,Cc1cc(S(=O)(=O)NCC(O)C(=O)O)sc1Cl,test,8,1,1,558223
neg,NEG-C011774,Cc1cc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)ccc1Cl,test,8,1,1,28960
neg,NEG-C011796,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,test,8,1,1,455854
neg,NEG-C011806,Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2,test,8,1,1,364837
neg,NEG-C011808,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1,test,5,1,1,248881
neg,NEG-C011822,Cc1cc2c(cc1CNC(=O)Cn1c(C(F)(F)F)nc3cc4c(cc31)OCCO4)OCCCO2,test,5,1,1,350639
neg,NEG-C011830,Cc1cc2c(cc1NC(=O)c1cccc(F)c1)N(C)S(=O)(=O)N2C,test,8,1,1,126597
neg,NEG-C011837,Cc1cc2cc(CNC(=O)NC3CC(=O)N(c4ccc(Cl)cc4)C3)ccc2[nH]1,test,8,1,1,310250
neg,NEG-C011838,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,test,2,1,1,528995
neg,NEG-C011839,Cc1cc2cc(CNC(=O)c3ccc(Br)cc3)ccc2[nH]1,test,3,1,1,160906
neg,NEG-C011845,Cc1cc2ccccc2n1CC(=O)NC(CCO)C(=O)O,test,5,1,1,99521
neg,NEG-C011846,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,test,8,1,1,538389
neg,NEG-C011849,Cc1cc2n(n1)CCC(=O)N2CC(=O)O,test,8,1,1,440173
neg,NEG-C011855,Cc1cc2nc(SCC(=O)N3CCCCCC3)[nH]c2cc1C,test,6,1,1,190706
neg,NEG-C011858,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,test,8,1,1,184156
neg,NEG-C011859,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3OC(n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,test,13,1,1,395166
neg,NEG-C011870,Cc1cc2ncc3c(n2n1)CCN(C(=O)NCc1cccs1)C3,test,1,1,1,132121
neg,NEG-C011879,Cc1cc2occ(CC(=O)NC(Cc3ccccc3)C(=O)O)c2cc1C,test,5,1,1,311984
neg,NEG-C011882,Cc1cc[nH]c(=O)c1C(=O)O,test,8,1,1,433333
neg,NEG-C011894,Cc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)n[nH]2)s1,test,8,1,1,202530
neg,NEG-C011897,Cc1ccc(-c2cc(C(=O)NC3(CO)CC3)[nH]n2)cc1,test,8,1,1,96053
neg,NEG-C011905,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,test,16,1,1,521912
neg,NEG-C011912,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,test,5,1,1,489527
neg,NEG-C011944,Cc1ccc(-c2nnn(CC(=O)NC3CCCC34CCOCC4)n2)cc1,test,3,1,1,267611
neg,NEG-C011950,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,test,5,1,1,454762
neg,NEG-C011965,Cc1ccc(-n2cc(NC(=O)NC3(CO)CCOC3)cn2)c(C)c1,test,8,1,1,188390
neg,NEG-C011973,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2Br)C[S+]([O-])C3)cc1,test,5,1,1,240789
neg,NEG-C011986,Cc1ccc(-n2nnnc2NCC(O)c2cc(C)cc(C)c2)cc1,test,8,1,1,221889
neg,NEG-C011987,Cc1ccc(-n2nnnc2SCC(=O)Nc2nccs2)cc1,test,8,1,1,39000
neg,NEG-C011989,Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1,test,8,1,1,365587
neg,NEG-C011995,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,test,5,1,1,522392
neg,NEG-C012001,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C,test,8,1,1,541587
neg,NEG-C012011,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,test,4,1,1,450253
neg,NEG-C012020,Cc1ccc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1C,test,6,1,1,315517
neg,NEG-C012022,Cc1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1NS(C)(=O)=O,test,4,1,1,326811
neg,NEG-C012024,Cc1ccc(C(=O)N2CCOC(c3nn[nH]n3)C2)cc1,test,8,1,1,43790
neg,NEG-C012025,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br,test,3,1,1,451576
neg,NEG-C012048,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,test,5,1,1,523499
neg,NEG-C012054,Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2)cc1,test,8,1,1,167954
neg,NEG-C012071,Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C)cc3)c2)cc1,test,5,1,1,331422
neg,NEG-C012075,Cc1ccc(C(=O)Nc2nc(COc3ccccc3)cs2)cc1,test,5,1,1,203936
neg,NEG-C012078,Cc1ccc(C(=O)Nc2sc(Nc3ccccc3)nc2C(N)=O)cc1,test,5,1,1,204769
neg,NEG-C012087,Cc1ccc(C(=O)O)cc1NCc1ccc2c(c1)n(C)c(=O)n2C,test,5,1,1,213677
neg,NEG-C012097,Cc1ccc(C(C)(O)C(=O)/C=C/C(C)(C)O)c(O)c1,test,5,1,1,107465
neg,NEG-C012103,Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc3ncccc23)c1,test,8,1,1,313039
neg,NEG-C012104,Cc1ccc(C(C)C)c(OCCSc2nc(=O)cc(C)[nH]2)c1,test,8,1,1,186540
neg,NEG-C012106,Cc1ccc(C(C)C)c(OCCSc2ncnc3nc[nH]c23)c1,test,8,1,1,181368
neg,NEG-C012110,Cc1ccc(C(CNC(=O)c2ccc(Cl)s2)OCCO)cc1,test,8,1,1,133639
neg,NEG-C012111,Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1,test,5,1,1,468931
neg,NEG-C012117,Cc1ccc(C(O)=C2C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1,test,8,1,1,331332
neg,NEG-C012125,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1,test,8,1,1,529828
neg,NEG-C012130,Cc1ccc(C)c(CSc2nc(=O)c(C#N)c(C3CCCC3)[nH]2)c1,test,4,1,1,256618
neg,NEG-C012147,Cc1ccc(C)c(NS(=O)(=O)c2c[nH]c3ncccc23)c1,test,8,1,1,90572
neg,NEG-C012162,Cc1ccc(C)c(S(=O)(=O)NCCNc2ccc(-n3cccc3)nn2)c1,test,8,1,1,222182
neg,NEG-C012176,Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nnnn32)cc1,test,5,1,1,158933
neg,NEG-C012181,Cc1ccc(C2COCCN2C(=O)c2c[nH]c(=O)c3ccccc23)o1,test,5,1,1,246503
neg,NEG-C012206,Cc1ccc(CN2C(=O)NC3(CCCN(C(=O)c4cccc(F)c4)C3)C2=O)cc1,test,8,1,1,333744
neg,NEG-C012211,Cc1ccc(CN2CCc3[nH]c4ccccc4c(=O)c3C2)cc1,test,8,1,1,282099
neg,NEG-C012212,Cc1ccc(CN2CCc3ncn(CC(=O)NCc4ccc(F)cc4F)c(=O)c3C2)cc1,test,5,1,1,365195
neg,NEG-C012222,Cc1ccc(CNC(=O)NC2c3ccccc3CC2O)s1,test,5,1,1,134537
neg,NEG-C012232,Cc1ccc(COc2cccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2)cc1,test,5,1,1,334102
neg,NEG-C012233,Cc1ccc(COc2cn(CC(=O)NCCc3ccccc3)c(C)cc2=O)cc1,test,8,1,1,367125
neg,NEG-C012234,Cc1ccc(CS(=O)(=O)CC(=O)Nc2ccccc2)cc1,test,8,1,1,132548
neg,NEG-C012238,Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1,test,5,1,1,109521
neg,NEG-C012240,Cc1ccc(Cc2ccccn2)cc1NC(=O)N1CCOC2(CCC2)C1,test,5,1,1,319858
neg,NEG-C012241,Cc1ccc(Cc2ccccn2)cc1NC(=O)c1cncc(N2CCOCC2)c1,test,5,1,1,353679
neg,NEG-C012247,Cc1ccc(Cl)c(S(=O)(=O)NC2(CC(=O)O)CCOC2)c1,test,5,1,1,45017
neg,NEG-C012249,Cc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12,test,5,1,1,36531
neg,NEG-C012258,Cc1ccc(Cl)cc1NC(=O)c1c2c(nn1C)CCS(=O)(=O)C2,test,8,1,1,457169
neg,NEG-C012273,Cc1ccc(Cl)cc1S(=O)(=O)NCCc1ncn[nH]1,test,5,1,1,14095
neg,NEG-C012274,Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1,test,5,1,1,356838
neg,NEG-C012278,Cc1ccc(F)c(NC(=O)Cn2cc(-c3nnc(C)o3)ccc2=O)c1,test,8,1,1,162049
neg,NEG-C012279,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1,test,5,1,1,541320
neg,NEG-C012285,Cc1ccc(F)cc1NC(=O)C(C)n1nc(C(F)(F)F)ccc1=O,test,8,1,1,85883
neg,NEG-C012294,Cc1ccc(N2C(=O)CC(NCCc3ccc(Cl)cc3)C2=O)cc1,test,4,1,1,248212
neg,NEG-C012300,Cc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1Cl,test,3,1,1,166251
neg,NEG-C012315,Cc1ccc(N2CC(NC(=O)C3CCCCC3)CC2=O)cc1,test,4,1,1,230621
neg,NEG-C012320,Cc1ccc(N2CCC(NC(=O)Nc3ccccc3C)C2=O)cc1C,test,5,1,1,289516
neg,NEG-C012346,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnn(-c4ccccc4)c3)C2)nc1,test,5,1,1,316110
neg,NEG-C012359,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,test,8,1,1,517690
neg,NEG-C012366,Cc1ccc(NC(=O)COc2c(C)n(CCO)ccc2=O)nc1,test,5,1,1,139172
neg,NEG-C012372,Cc1ccc(NC(=O)CSCc2nc3ccccc3[nH]2)cc1,test,9,1,1,168338
neg,NEG-C012373,Cc1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1,test,5,1,1,247123
neg,NEG-C012386,Cc1ccc(NC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)cc1,test,8,1,1,168125
neg,NEG-C012391,Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1,test,1,1,1,489828
neg,NEG-C012393,Cc1ccc(NC(=O)N2CCn3cccc3C2c2ccccc2)cc1C,test,8,1,1,335818
neg,NEG-C012395,Cc1ccc(NC(=O)NC2CCCCC2)cc1NC(=O)C1CC1,test,8,1,1,232987
neg,NEG-C012401,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1,test,5,1,1,520214
neg,NEG-C012406,Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2N(CC(C)C)CC(C)C)cc1,test,8,1,1,403404
neg,NEG-C012408,Cc1ccc(NC(=O)Nc2cc(C)nn2-c2ccccc2)cc1,test,8,1,1,211404
neg,NEG-C012412,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,test,5,1,1,523155
neg,NEG-C012415,Cc1ccc(NC(=O)Nc2nc3c(s2)CC(C)CC3)cc1,test,8,1,1,139663
neg,NEG-C012419,Cc1ccc(NC(=O)[C@H]2C[C@@H]2c2cncn2C)cc1C,test,7,1,1,137637
neg,NEG-C012433,Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1,test,6,1,1,391488
neg,NEG-C012435,Cc1ccc(NC(=O)c2cccc(NC(=O)Cc3ccccc3)c2)cc1,test,8,1,1,331409
neg,NEG-C012450,Cc1ccc(NC(=S)NN(C)c2nc(C)cnc2C)cc1,test,8,1,1,104412
neg,NEG-C012457,Cc1ccc(NS(=O)(=O)Cc2ccc(Br)cc2)nc1,test,5,1,1,39122
neg,NEG-C012459,Cc1ccc(NS(=O)(=O)Cc2noc3ccccc23)cc1F,test,8,1,1,456205
neg,NEG-C012461,Cc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)cc1C,test,5,1,1,512753
neg,NEG-C012465,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1,test,7,1,1,472326
neg,NEG-C012468,Cc1ccc(Nc2cc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)ncn2)cc1NS(C)(=O)=O,test,4,1,1,383512
neg,NEG-C012487,Cc1ccc(O)c(NC(=O)CCc2ccccc2)c1,test,5,1,1,132447
neg,NEG-C012492,Cc1ccc(OC2CCN(C(=O)Nc3cccs3)CC2)nn1,test,5,1,1,100289
neg,NEG-C012503,Cc1ccc(OCCCC(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1,test,8,1,1,253037
neg,NEG-C012517,Cc1ccc(S(=O)(=O)CC(=O)c2ccc(Cl)c(Cl)c2)cc1,test,4,1,1,83126
neg,NEG-C012523,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1,test,8,1,1,364695
neg,NEG-C012528,Cc1ccc(S(=O)(=O)N(C)C)cc1C(=O)O,test,8,1,1,4022
neg,NEG-C012530,Cc1ccc(S(=O)(=O)N(C)CCC(=O)O)s1,test,5,1,1,442290
neg,NEG-C012567,Cc1ccc(S(=O)(=O)NC(=O)c2csc(-c3ccccn3)n2)cc1,test,5,1,1,119419
neg,NEG-C012574,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,test,8,1,1,467992
neg,NEG-C012582,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c(C)c1,test,8,1,1,289021
neg,NEG-C012583,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(c3ccc(Cl)cc3)C2)c(C)c1,test,8,1,1,254849
neg,NEG-C012589,Cc1ccc(S(=O)(=O)NCCn2cc(-c3ccco3)cn2)cc1C,test,8,1,1,176061
neg,NEG-C012596,Cc1ccc(S(=O)(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,test,5,1,1,64985
neg,NEG-C012614,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCCn2ccnc2)cc1,test,6,1,1,287836
neg,NEG-C012621,Cc1ccc(S(=O)(=O)Nn2nnc(-c3ccccc3)c2C)cc1,test,8,1,1,128002
neg,NEG-C012632,Cc1ccc(SCC(=O)NC(=O)Nc2ccccc2)nn1,test,5,1,1,61875
neg,NEG-C012641,Cc1ccc2[nH]c(C(=O)NCc3cc(C)on3)cc2c1,test,5,1,1,90412
neg,NEG-C012648,Cc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)c(Cl)c3)c2c1,test,5,1,1,116259
neg,NEG-C012656,Cc1ccc2[nH]nc(C(=O)O)c2c1,test,5,1,1,445184
neg,NEG-C012670,Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1,test,5,1,1,377068
neg,NEG-C012672,Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12,test,5,1,1,383152
neg,NEG-C012673,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,test,8,1,1,533552
neg,NEG-C012678,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1ccnc(C)n1)C2=O,test,5,1,1,165076
neg,NEG-C012680,Cc1ccc2c(c1)C(NC(=O)NCC1CCC(C(N)=O)O1)C(C)C2,test,5,1,1,233176
neg,NEG-C012684,Cc1ccc2c(c1)CCC2NS(=O)(=O)c1cnc2onc(C)c2c1,test,8,1,1,167866
neg,NEG-C012692,Cc1ccc2c(c1)ncn2CC(=O)O,test,5,1,1,300
neg,NEG-C012700,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,test,13,1,2,481504
neg,NEG-C012705,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccc(Cl)c3)n2c1,test,5,1,1,161345
neg,NEG-C012713,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,test,5,1,1,527849
neg,NEG-C012715,Cc1ccc2nc(NC(=O)COc3cccc4ccccc34)sc2c1,test,5,1,1,275461
neg,NEG-C012731,Cc1ccc2oc(C(=O)NC3CCC(=O)NC3=O)cc2c1,test,5,1,1,88032
neg,NEG-C012736,Cc1ccc2oc(N3CCC(c4nc5ccccc5[nH]4)CC3)nc2c1,test,8,1,1,282836
neg,NEG-C012749,Cc1cccc(-c2ccc(C(=O)O)c(=O)[nH]2)c1,test,8,1,1,37434
neg,NEG-C012762,Cc1cccc(-c2nnc3n2CC(C(=O)Nc2cc(C)ccn2)CC3)c1,test,5,1,1,285189
neg,NEG-C012763,Cc1cccc(-c2nnc3n2CC(C(=O)O)CC3)c1,test,8,1,1,64012
neg,NEG-C012772,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F,test,5,1,1,530282
neg,NEG-C012783,Cc1cccc(C(=O)NCC(=O)NCC2(C(=O)O)CCC2)c1,test,8,1,1,142771
neg,NEG-C012791,Cc1cccc(C(=O)NNC(=S)NC(=O)c2cccs2)c1,test,5,1,1,59557
neg,NEG-C012803,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1,test,5,1,1,506790
neg,NEG-C012805,Cc1cccc(C(=O)O)c1NC(=O)c1ccoc1C,test,8,1,1,59911
neg,NEG-C012809,Cc1cccc(C(NS(=O)(=O)CC2CCCCO2)C(=O)O)c1,test,5,1,1,109730
neg,NEG-C012819,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,test,5,1,1,517367
neg,NEG-C012820,Cc1cccc(C)c1NC(=O)CNC(=O)NCc1ccnc(-n2ccnc2)c1,test,5,1,1,288093
neg,NEG-C012822,Cc1cccc(C)c1NC(=O)CNC(=O)c1cnn(Cc2ccccc2)c1C,test,16,1,1,337988
neg,NEG-C012836,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O,test,5,1,1,417352
neg,NEG-C012843,Cc1cccc(C2CCCN2C(=O)c2csc(=O)[nH]2)c1C,test,5,1,1,134550
neg,NEG-C012844,Cc1cccc(CC(=O)NC2(C(=O)O)CCCC2)c1,test,5,1,1,104546
neg,NEG-C012846,Cc1cccc(CC(=O)NCC2(O)CCCc3sccc32)c1,test,4,1,1,222593
neg,NEG-C012851,Cc1cccc(CCNC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c1,test,5,1,1,287526
neg,NEG-C012857,Cc1cccc(CS(=O)(=O)NCC(c2ccco2)n2cccn2)c1,test,5,1,1,176043
neg,NEG-C012859,Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccnn3C)o2)c1,test,8,1,1,176033
neg,NEG-C012862,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1,test,5,1,1,478245
neg,NEG-C012865,Cc1cccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)c1,test,5,1,1,109534
neg,NEG-C012870,Cc1cccc(N2C(=O)CC(Sc3nnc(Nc4ccccc4)s3)C2=O)c1,test,5,1,1,242072
neg,NEG-C012874,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,test,8,1,1,479119
neg,NEG-C012875,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,test,5,1,1,551515
neg,NEG-C012877,Cc1cccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4n3)CC2)c1C,test,6,1,1,254119
neg,NEG-C012881,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C,test,4,1,1,488033
neg,NEG-C012885,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,test,5,1,1,538402
neg,NEG-C012892,Cc1cccc(NC(=O)N2CCC(Oc3ncccc3C#N)CC2)c1,test,1,1,1,253920
neg,NEG-C012895,Cc1cccc(NC(=O)N2CCC[C@@H]2C(=O)O)c1,test,8,1,1,45488
neg,NEG-C012896,Cc1cccc(NC(=O)N2CCN(c3cnnc(N(C)C)c3)CC2)c1,test,8,1,1,232344
neg,NEG-C012899,Cc1cccc(NC(=O)NC(Cn2nccn2)c2ccccc2)c1,test,5,1,1,214583
neg,NEG-C012904,Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1,test,6,1,1,276855
neg,NEG-C012907,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,test,5,1,1,482847
neg,NEG-C012930,Cc1cccc(O)c1NC(=O)c1cncc(-c2ccc3c(c2)CCO3)c1,test,8,1,1,305381
neg,NEG-C012936,Cc1cccc(OCC(=O)NNC(=O)Nc2cccc(Cl)c2)c1C,test,8,1,1,170231
neg,NEG-C012945,Cc1cccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c1,test,3,1,1,305299
neg,NEG-C012956,Cc1cccc2[nH]c(C(=O)O)cc12,test,8,1,1,9611
neg,NEG-C012971,Cc1cccc2cc(C(=O)O)oc12,test,5,1,1,8587
neg,NEG-C012978,Cc1cccc2sc(NS(=O)(=O)c3ccc(I)cc3)nc12,test,8,1,1,56552
neg,NEG-C012979,Cc1ccccc1-c1c(C(F)(F)F)oc2cc(O)ccc2c1=O,test,6,1,1,156118
neg,NEG-C012984,Cc1ccccc1-c1nc2cnccn2c1NCCC(=O)NC(C)c1cccs1,test,8,1,1,336713
neg,NEG-C012989,Cc1ccccc1-c1noc(-c2cc(-c3ccc(F)cc3)n[nH]2)n1,test,8,1,1,199070
neg,NEG-C012992,Cc1ccccc1-c1noc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1,test,3,1,1,353859
neg,NEG-C013014,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,test,13,1,1,384459
neg,NEG-C013021,Cc1ccccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCO2,test,3,1,1,466297
neg,NEG-C013033,Cc1ccccc1CC1CN(C(=O)Nc2cnn(C(F)F)c2)C1,test,5,1,1,133722
neg,NEG-C013036,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,test,5,1,1,480093
neg,NEG-C013041,Cc1ccccc1CSCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,test,8,1,1,319440
neg,NEG-C013043,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,test,8,1,1,470069
neg,NEG-C013050,Cc1ccccc1N1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1,test,6,1,1,260156
neg,NEG-C013070,Cc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C)n(C)n1,test,8,1,1,283142
neg,NEG-C013072,Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1,test,8,1,1,362455
neg,NEG-C013081,Cc1ccccc1OC(C)C(=O)Nc1nc2ccccc2s1,test,5,1,1,164513
neg,NEG-C013089,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,test,8,1,1,483205
neg,NEG-C013093,Cc1ccccc1OCC(=O)NN1C(=O)c2ccccc2C1=O,test,8,1,1,159793
neg,NEG-C013095,Cc1ccccc1OCC(=O)NNS(=O)(=O)c1ccccc1,test,5,1,1,93761
neg,NEG-C013102,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,test,8,1,1,459015
neg,NEG-C013103,Cc1cccnc1C(=O)N[C@@H](CC(C)C)C(=O)O,test,5,1,1,48804
neg,NEG-C013106,Cc1cccnc1Nc1nc(-c2cccc(-n3cnnn3)c2)cs1,test,10,1,2,119645
neg,NEG-C013109,Cc1ccn(-c2cccc(NC(=O)c3cc(-c4ccoc4)n[nH]3)c2)n1,test,8,1,1,202336
neg,NEG-C013114,Cc1ccn(CC(C)(O)C(=O)O)c(=O)c1,test,8,1,1,3940
neg,NEG-C013124,Cc1ccnc(NC(=O)c2cccc(NC(=O)C3CCCC3)c2)c1,test,4,1,1,255970
neg,NEG-C013125,Cc1ccnc(NC(=O)c2cccc(NC(=O)c3cccnc3)c2C)c1,test,8,1,1,278211
neg,NEG-C013128,Cc1ccnc(Oc2ccc(NC(=O)C3CC3c3ccc(F)cc3)cc2)n1,test,5,1,1,305190
neg,NEG-C013136,Cc1ccncc1Nc1nc(-c2ccc3nsnc3c2)cs1,test,8,1,1,82950
neg,NEG-C013145,Cc1ccsc1/C=N/NC(=O)c1ccc(-n2cccc2)cc1,test,8,1,1,162450
neg,NEG-C013149,Cc1ccsc1C(O)CNC(=O)C(c1ccccc1)c1ccccc1,test,5,1,1,311901
neg,NEG-C013166,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O,test,8,1,1,4583
neg,NEG-C013169,Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O,test,5,1,1,2700
neg,NEG-C013178,Cc1cn2nnc(C(=O)N3CCCC3C3CCCC3)c2c(=O)[nH]1,test,5,1,1,146406
neg,NEG-C013191,Cc1cnc(C)c(N2CCC(c3ncc[nH]3)CC2)n1,test,5,1,1,73900
neg,NEG-C013193,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1,test,5,1,1,497326
neg,NEG-C013197,Cc1cnc(NC(=O)NC2CCN(CCc3ccccc3)CC2)s1,test,5,1,1,232055
neg,NEG-C013200,Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1,test,4,1,1,332098
neg,NEG-C013203,Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1,test,1,1,1,338973
neg,NEG-C013206,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,test,25,1,1,395875
neg,NEG-C013217,Cc1cnn(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12,test,5,1,1,308902
neg,NEG-C013223,Cc1cnn(C)c1S(=O)(=O)NC1CCN(CC(F)(F)F)CC1,test,7,1,1,31963
neg,NEG-C013230,Cc1cnn(C)c1S(=O)(=O)Nc1ccc(CCCC(=O)O)cc1,test,8,1,1,103383
neg,NEG-C013243,Cc1coc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1,test,2,1,1,119059
neg,NEG-C013245,Cc1coc2cc3oc(=O)c(CC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc12,test,8,1,1,383654
neg,NEG-C013254,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,test,5,1,1,519733
neg,NEG-C013256,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,test,5,1,1,463075
neg,NEG-C013261,Cc1csc(C(=O)NCc2cc(-c3cccs3)nn2C)c1,test,8,1,1,91084
neg,NEG-C013269,Cc1csc(CNC(=O)C2CC(C(=O)O)=NN2c2ccccc2)n1,test,5,1,1,128375
neg,NEG-C013278,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,test,5,1,1,544507
neg,NEG-C013290,Cc1n[nH]c(C)c1CC(=O)N1CCOC(CC(=O)O)C1,test,5,1,1,50372
neg,NEG-C013294,Cc1n[nH]c(C)c1CCC(=O)NC(Cc1ccccc1)c1nc2ccccc2n1C,test,5,1,1,368215
neg,NEG-C013310,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,test,8,1,1,503471
neg,NEG-C013320,Cc1nc(-c2cc(C(=O)O)n(C)c2)cs1,test,8,1,1,441
neg,NEG-C013346,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,test,5,1,1,480198
neg,NEG-C013350,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,test,8,1,1,527329
neg,NEG-C013355,Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NC(C)C1CC1,test,7,1,1,180770
neg,NEG-C013363,Cc1nc(-c2cnc(NC(C)C)n(C)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1,test,4,1,1,355310
neg,NEG-C013365,Cc1nc(-n2cccc2)sc1C(=O)NC1CCn2nccc2C1,test,8,1,1,132146
neg,NEG-C013374,Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1,test,13,1,1,314072
neg,NEG-C013375,Cc1nc(C#N)c(NCC(c2cccs2)N2CCOCC2)o1,test,5,1,1,100279
neg,NEG-C013386,Cc1nc(C(=O)NCCn2ccnc2C)cc(C(F)(F)F)n1,test,5,1,1,41566
neg,NEG-C013413,Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2,test,5,1,1,350289
neg,NEG-C013419,Cc1nc(C)n(CCC(=O)O)n1,test,5,1,1,431266
neg,NEG-C013424,Cc1nc(C2CCCN(c3nc(-c4cccnc4)nc4c3CCC4)C2)n[nH]1,test,7,1,1,290862
neg,NEG-C013426,Cc1nc(C2CCCOC2)sc1C(=O)NCc1cccc(O)c1,test,5,1,1,180059
neg,NEG-C013430,Cc1nc(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)n[nH]1,test,8,1,1,214689
neg,NEG-C013441,Cc1nc(CC(=O)N2CCCCC2C(N)=O)n[nH]1,test,8,1,1,18037
neg,NEG-C013446,Cc1nc(CC(C)C)sc1C(=O)O,test,5,1,1,442042
neg,NEG-C013453,Cc1nc(Cc2ccccc2)sc1C(=O)O,test,5,1,1,23085
neg,NEG-C013457,Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,test,16,1,1,461346
neg,NEG-C013461,Cc1nc(N(C)C2CN(c3ccc(-c4ccc(F)cc4)nn3)C2)c2cnn(C)c2n1,test,4,1,1,310807
neg,NEG-C013465,Cc1nc(N(C)CC2CN(c3ccc(C#N)cn3)C2)[nH]c(=O)c1F,test,8,1,1,130719
neg,NEG-C013472,Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1,test,5,1,1,505666
neg,NEG-C013484,Cc1nc(N2CC[C@@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12,test,4,1,1,163985
neg,NEG-C013490,Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1,test,5,1,1,191328
neg,NEG-C013504,Cc1nc(NC2CN(c3ccccn3)C2)cc(C(F)(F)F)n1,test,8,1,1,61085
neg,NEG-C013506,Cc1nc(NCCNC(=O)CCCc2ccccc2)cc(-n2ccnc2C)n1,test,8,1,1,322238
neg,NEG-C013518,Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NCCc1c[nH]c2ccccc12,test,6,1,1,309114
neg,NEG-C013526,Cc1nc(Nc2ccccn2)sc1C(=O)N1CCSCC1,test,5,1,1,67383
neg,NEG-C013528,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCCNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](O)[C@H](N)Cc3ccccc3)CC2)n1,test,4,1,1,422138
neg,NEG-C013529,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,test,22,1,1,545657
neg,NEG-C013538,Cc1nc([C@H]2COC[C@H]2NC(=O)Cc2ccc(C)c(C)c2)n[nH]1,test,8,1,1,187627
neg,NEG-C013541,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1,test,6,1,1,490778
neg,NEG-C013558,Cc1nc2cc(C(=O)O)ccc2n1CCO,test,4,1,1,13242
neg,NEG-C013579,Cc1nc2ccc(NC(=O)Cc3ccc(F)cc3)cc2s1,test,8,1,1,119187
neg,NEG-C013603,Cc1nc2ccccc2nc1N1CCCC(NS(=O)(=O)C2CC2)C1,test,5,1,1,188203
neg,NEG-C013610,Cc1nc2ccnn2c(C)c1CCC(=O)O,test,5,1,1,14349
neg,NEG-C013611,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1,test,5,1,1,478721
neg,NEG-C013628,Cc1nc2oc(-c3ccccc3)nc2cc1NC(=O)c1ccoc1,test,10,1,2,199226
neg,NEG-C013647,Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)O)s1,test,8,1,1,17389
neg,NEG-C013656,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,test,13,1,1,519018
neg,NEG-C013660,Cc1ncc(NC(=O)C2(Cc3ccccc3)CCC2)cn1,test,8,1,1,175191
neg,NEG-C013671,Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl,test,5,1,1,41182
neg,NEG-C013674,Cc1ncc2n1CCC(C(=O)O)C2,test,4,1,1,440919
neg,NEG-C013675,Cc1nccc(CNC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)n1,test,8,1,1,237022
neg,NEG-C013686,Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](OP(=O)(O)O)(C(F)(F)F)CC[C@@]21Cc1ccccc1,test,8,1,1,402441
neg,NEG-C013687,Cc1nccn1-c1cc(C(=O)O)c2ccccc2n1,test,8,1,1,56622
neg,NEG-C013689,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,test,8,1,1,457953
neg,NEG-C013714,Cc1ncsc1C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1,test,5,1,1,127162
neg,NEG-C013724,Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)O,test,4,1,1,37952
neg,NEG-C013732,Cc1nn(-c2ccccc2)c(C(F)F)c1C(=O)O,test,8,1,1,21696
neg,NEG-C013740,Cc1nn(-c2ccccc2)cc1C(=O)Nc1cnn(C(F)F)c1,test,8,1,1,85496
neg,NEG-C013746,Cc1nn(-c2nc(CC(=O)Nc3nc(-c4ccccc4)cs3)cs2)c(C)c1Cl,test,5,1,1,241011
neg,NEG-C013754,Cc1nn(C(F)F)c(C)c1CC(=O)O,test,5,1,1,501458
neg,NEG-C013755,Cc1nn(C)c(-n2cncn2)c1C(=O)O,test,5,1,1,438821
neg,NEG-C013761,Cc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl,test,8,1,1,65452
neg,NEG-C013765,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,test,16,1,2,463280
neg,NEG-C013769,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1,test,8,1,1,462381
neg,NEG-C013782,Cc1nn(C)c(C)c1S(=O)(=O)N(C)CC(=O)O,test,8,1,1,442702
neg,NEG-C013783,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2ccc(O)cc2)CC1,test,4,1,1,190314
neg,NEG-C013795,Cc1nn(C)c2ncc(C(=O)N3CCCC(CC(=O)O)C3)cc12,test,8,1,1,143569
neg,NEG-C013806,Cc1nn(C)cc1CCC(=O)N1CCc2occc2C1C(=O)O,test,8,1,1,139034
neg,NEG-C013807,Cc1nn(C)cc1S(=O)(=O)NC(=O)CC1CCC(C)(C)CC1,test,5,1,1,114360
neg,NEG-C013816,Cc1nn(CC(=O)Nc2cccnc2)c(C)c1Br,test,8,1,1,24841
neg,NEG-C013827,Cc1nn(CCC(=O)O)c(C)c1Cl,test,5,1,1,435227
neg,NEG-C013832,Cc1nn(CCNC(=O)c2ccccc2SC(F)F)c(C)c1-c1ccco1,test,5,1,1,248563
neg,NEG-C013833,Cc1nn(CCNS(=O)(=O)C2CC2)c(C)c1-c1cccs1,test,3,1,1,73499
neg,NEG-C013841,Cc1nn(CCNS(=O)(=O)c2cccc(Cl)c2C)c(C)c1-c1ccsc1,test,8,1,1,216183
neg,NEG-C013842,Cc1nn(CCNS(=O)(=O)c2ccccc2F)c(C)c1-c1cccs1,test,4,1,1,171026
neg,NEG-C013843,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O,test,5,1,1,502404
neg,NEG-C013856,Cc1nnc(-c2cc(C)n(CC(=O)Nc3ccc(Br)cc3C)c2C)o1,test,5,1,1,212264
neg,NEG-C013859,Cc1nnc(-c2ccc(S(=O)(=O)NCc3ccco3)o2)o1,test,5,1,1,22771
neg,NEG-C013860,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1,test,5,1,1,548976
neg,NEG-C013872,Cc1nnc(N2CC(NC(=O)CCc3cccc(Cl)c3)C2)s1,test,8,1,1,95399
neg,NEG-C013882,Cc1nnc(N2CC(NC(=O)c3ccccc3C(F)(F)F)C2)s1,test,8,1,1,59284
neg,NEG-C013884,Cc1nnc(NC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)s1,test,8,1,1,135573
neg,NEG-C013886,Cc1nnc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)s1,test,5,1,1,59063
neg,NEG-C013888,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(C)C3=O)s1,test,13,1,1,49565
neg,NEG-C013890,Cc1nnc(NC(=O)Cn2cnc3sccc3c2=O)s1,test,8,1,1,20850
neg,NEG-C013896,Cc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1,test,5,1,1,82202
neg,NEG-C013899,Cc1nnc(SCC(=O)N/N=C/c2cn[nH]c2-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1,test,5,1,1,303890
neg,NEG-C013900,Cc1nnc(SCC(=O)NCc2ccc3c(c2)CCC(=O)N3)s1,test,8,1,1,94301
neg,NEG-C013906,Cc1nnc2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCCO5)CC3)cnn12,test,5,1,1,257517
neg,NEG-C013915,Cc1nnc2ccc(NCCn3nc(-c4ccc(F)cc4)ccc3=O)nn12,test,8,1,1,203776
neg,NEG-C013923,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2,test,5,1,1,540353
neg,NEG-C013940,Cc1nnsc1C(=O)NCC1(O)CCCCC1,test,8,1,1,17925
neg,NEG-C013946,Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,test,16,1,1,401893
neg,NEG-C013951,Cc1noc(-c2ccccc2)c1C(=O)O,test,5,1,1,21025
neg,NEG-C013952,Cc1noc(-c2ccccc2)c1NC(=O)C1CCNC(=O)C1,test,8,1,1,130925
neg,NEG-C013954,Cc1noc(-c2ccccc2C(=O)Nc2ccncc2)n1,test,5,1,1,84298
neg,NEG-C013955,Cc1noc(C(C)C)c1C(=O)NCC(C)(O)C(=O)O,test,8,1,1,31482
neg,NEG-C013976,Cc1noc(C)c1C(=O)NCC(c1ccco1)c1cccs1,test,5,1,1,127247
neg,NEG-C013979,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,test,5,1,1,464975
neg,NEG-C013981,Cc1noc(C)c1C(=O)NCc1ccnc(-c2cccs2)c1,test,8,1,1,124092
neg,NEG-C013982,Cc1noc(C)c1C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1,test,8,1,1,131438
neg,NEG-C013990,Cc1noc(C)c1CC(=O)NC1(CO)CCCC1,test,5,1,1,51078
neg,NEG-C013991,Cc1noc(C)c1CC(=O)NCC(O)c1ccc(-n2cccn2)cc1,test,8,1,1,219122
neg,NEG-C013997,Cc1noc(C)c1CC(=O)NCCn1nc(C(F)(F)F)ccc1=O,test,4,1,1,63624
neg,NEG-C014006,Cc1noc(C)c1CCC(=O)N(C)C(C)C(=O)O,test,5,1,1,31423
neg,NEG-C014013,Cc1noc(C)c1CN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,test,8,1,1,168809
neg,NEG-C014019,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2,test,5,1,1,508123
neg,NEG-C014025,Cc1noc(C)c1S(=O)(=O)NC1CN(c2ccccn2)C1,test,8,1,1,46087
neg,NEG-C014026,Cc1noc(C)c1S(=O)(=O)NCC(O)(c1ccco1)C1CC1,test,16,1,1,71895
neg,NEG-C014033,Cc1noc(C2CCCN(C(=O)CNC(=O)c3ccc(F)c(F)c3)C2)n1,test,5,1,1,170672
neg,NEG-C014034,Cc1noc(C2CCCN(CCOc3cccc(C(=O)O)c3)C2)n1,test,5,1,1,183880
neg,NEG-C014035,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1,test,8,1,1,475054
neg,NEG-C014039,Cc1noc(CNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)n1,test,8,1,1,90174
neg,NEG-C014045,Cc1noc(CNS(=O)(=O)c2ccc(Br)s2)n1,test,8,1,1,438209
neg,NEG-C014047,Cc1noc(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)n1,test,8,1,1,40677
neg,NEG-C014052,Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O,test,5,1,1,362195
neg,NEG-C014058,Cc1noc2ncn(CC(=O)NCCCN3CCN(C4CCCCC4)CC3)c(=O)c12,test,8,1,1,326833
neg,NEG-C014068,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,test,8,1,1,449755
neg,NEG-C014072,Cc1nsc2ncc(C(=O)O)cc12,test,8,1,1,558754
neg,NEG-C014118,Cc1ocnc1C(=O)NCc1c(C(=O)O)oc2ccccc12,test,5,1,1,84200
neg,NEG-C014125,Cc1onc(-c2ccc(F)cc2)c1C(=O)O,test,8,1,1,20116
neg,NEG-C014130,Cc1onc(-c2ccccc2)c1C(=O)NCc1ccc(Cl)cc1,test,8,1,1,527404
neg,NEG-C014147,Cc1oncc1C(=O)N(CCc1cccs1)Cc1ccoc1,test,2,1,1,127302
neg,NEG-C014153,Cc1oncc1C(=O)Nc1ccc(NC(=O)C2CC23CCNCC3)cc1,test,8,1,1,260228
neg,NEG-C014154,Cc1oncc1C(=O)Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2,test,5,1,1,256400
neg,NEG-C014157,Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)NCCc1cccs1,test,6,1,1,87512
neg,NEG-C014164,Cc1sc(-c2nnc(C(C)C)o2)cc1NS(C)(=O)=O,test,10,1,2,16479
neg,NEG-C014167,Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1,test,5,1,1,519003
neg,NEG-C014173,Cc1sc(NC(=O)COc2ccc(F)cc2F)c(C#N)c1C,test,8,1,1,512131
neg,NEG-C014193,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2,test,8,1,1,499336
neg,NEG-C014196,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2,test,5,1,1,242990
neg,NEG-C014215,Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl,test,8,1,1,202882
neg,NEG-C014216,Clc1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1,test,6,1,1,274428
neg,NEG-C014221,Clc1ccc(CNc2ncnc3ccc(Cl)cc23)cc1,test,5,1,1,82063
neg,NEG-C014226,Clc1ccc(Nc2cccc(-c3cn[nH]c3)c2)cc1,test,3,1,1,83184
neg,NEG-C014230,Clc1ccc(OCc2ccccc2Cl)c(CNc2ncn[nH]2)c1,test,8,1,1,119815
neg,NEG-C014232,Clc1ccc2c(NCCCCN3CCOCC3)ncnc2c1,test,5,1,1,144840
neg,NEG-C014233,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,test,5,1,1,163299
neg,NEG-C014238,Clc1cccc(C2(CNC(c3ccccc3)c3ncn[nH]3)CC2)c1,test,10,1,1,248326
neg,NEG-C014251,Cn1[nH]cc(C(=O)O)c1=O,test,5,1,1,427615
neg,NEG-C014259,Cn1c(=O)[nH]c(=O)c2cc(C(=O)NCCOc3ncccc3Cl)cnc21,test,5,1,1,120259
neg,NEG-C014261,Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O,test,5,1,1,429948
neg,NEG-C014265,Cn1c(=O)[nH]c2ccc(C(=O)N3CCOC(c4ccco4)C3)cc21,test,4,1,1,168040
neg,NEG-C014291,Cn1c(=O)c2c(nc(N)n2CCCOc2ccccc2)n(C)c1=O,test,8,1,1,140252
neg,NEG-C014297,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O,test,5,1,1,244166
neg,NEG-C014306,Cn1c(=O)c2cc(C(=O)Nc3ccc(CCN4CCOCC4)cc3)n(C)c2n(C)c1=O,test,5,1,1,342514
neg,NEG-C014321,Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)N3CCC(C)(c4ccccc4)CC3)ccc21,test,5,1,1,369552
neg,NEG-C014322,Cn1c(=O)n(CC(=O)O)c2ccccc21,test,8,1,1,528
neg,NEG-C014325,Cn1c(=O)oc2cc(NC(=O)NCC3CCN(c4ccc(F)cc4)C3)ccc21,test,5,1,1,284614
neg,NEG-C014329,Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2,test,8,1,1,124526
neg,NEG-C014333,Cn1c(C(=O)NCC2CCCO2)cc2c(=O)oc3ccccc3c21,test,5,1,1,210849
neg,NEG-C014341,Cn1c(C(=O)O)cc(Br)c1Br,test,5,1,1,557552
neg,NEG-C014346,Cn1c(C(F)(F)C(=O)O)nc2ccccc21,test,5,1,1,7764
neg,NEG-C014350,Cn1c(C2C(C3CC3)CCN2C(=O)c2cnc3c(c2)CCOC3)n[nH]c1=O,test,5,1,1,262957
neg,NEG-C014352,Cn1c(CCC(=O)O)nc2ccccc2c1=O,test,5,1,1,24279
neg,NEG-C014364,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,test,8,1,1,472086
neg,NEG-C014367,Cn1c(CSc2nc(=O)c3ccccc3[nH]2)nc2ccccc21,test,5,1,1,160144
neg,NEG-C014375,Cn1c(N2CC[C@@H](NC(=O)Cn3cnc4ccccc43)C2)cc(=O)n(C)c1=O,test,7,1,1,260705
neg,NEG-C014377,Cn1c(N2CC[C@@H](Nc3ncnn4cccc34)C2)cc(=O)n(C)c1=O,test,5,1,1,140638
neg,NEG-C014378,Cn1c(NC(=O)CCC2CCOCC2)nc2c(Cl)cccc21,test,4,1,1,141274
neg,NEG-C014381,Cn1c(NC(=S)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,test,8,1,1,39633
neg,NEG-C014388,Cn1c(SCC(=O)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,test,5,1,1,60463
neg,NEG-C014389,Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccco1,test,5,1,1,88330
neg,NEG-C014398,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,test,6,1,1,489766
neg,NEG-C014402,Cn1cc(-c2cc(CNC(=O)Cc3cccs3)ccn2)cn1,test,5,1,1,128650
neg,NEG-C014407,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,test,5,1,1,532835
neg,NEG-C014414,Cn1cc(-c2ccco2)nc1CCNC(=O)c1ccc(Cl)s1,test,5,1,1,86855
neg,NEG-C014416,Cn1cc(-c2ccoc2C(=O)O)cn1,test,5,1,1,445642
neg,NEG-C014421,Cn1cc(-c2cncc(C(=O)O)c2)cn1,test,4,1,1,9304
neg,NEG-C014432,Cn1cc(/C=C/C(=O)c2cccc(F)c2)cc1/C=C/C(=O)NO,test,5,1,1,161892
neg,NEG-C014444,Cn1cc(C(=O)NC2CCN(c3nc4c(F)cccc4o3)CC2)cn1,test,5,1,1,171184
neg,NEG-C014450,Cn1cc(C(=O)N[C@@H]2C[C@H]2c2ccc(Br)c(F)c2)c2ccccc2c1=O,test,5,1,1,275058
neg,NEG-C014453,Cn1cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c(C(C)(C)C)n1,test,5,1,1,221879
neg,NEG-C014455,Cn1cc(C(=O)Nc2ccncc2)c(C2CCOCC2)n1,test,6,1,1,99983
neg,NEG-C014461,Cn1cc(C(=O)O)c(C(F)F)n1,test,5,1,1,429787
neg,NEG-C014473,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,test,8,1,1,550120
neg,NEG-C014478,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1,test,8,1,1,451232
neg,NEG-C014482,Cn1cc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cn1,test,8,1,1,231870
neg,NEG-C014486,Cn1cc(CCNc2nccn3nc(C(F)(F)F)cc23)cn1,test,8,1,1,40034
neg,NEG-C014500,Cn1cc(NC(=O)N2CCOC3(CCCC3)C2)c(-c2ccccc2)n1,test,5,1,1,264937
neg,NEG-C014513,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)O,test,8,1,1,17464
neg,NEG-C014518,Cn1cc(S(=O)(=O)NC2CCc3c(Cl)cccc32)cn1,test,5,1,1,41229
neg,NEG-C014523,Cn1cc(S(=O)(=O)NCc2cccnc2-c2ccco2)cn1,test,5,1,1,62101
neg,NEG-C014526,Cn1cc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cn1,test,8,1,1,135928
neg,NEG-C014532,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1,test,5,1,1,480861
neg,NEG-C014536,Cn1ccc(-c2cc(C(=O)O)[nH]n2)c1,test,5,1,1,446251
neg,NEG-C014540,Cn1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1=O,test,8,1,1,45657
neg,NEG-C014557,Cn1ccc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc21,test,5,1,1,246248
neg,NEG-C014561,Cn1cccc1-c1noc(CNC(=O)c2ccc3[nH]ccc3c2)n1,test,8,1,1,162761
neg,NEG-C014572,Cn1ccnc1-c1cccc(NC(=O)N2CCCC(CO)C2)c1,test,5,1,1,187622
neg,NEG-C014576,Cn1ccnc1C(=O)c1cccc(NC(=O)CCCn2cnnn2)c1,test,8,1,1,132310
neg,NEG-C014602,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,test,4,1,1,528040
neg,NEG-C014617,Cn1cnnc1CNC(=O)c1ccc(-n2cnnn2)cc1Cl,test,5,1,1,22408
neg,NEG-C014618,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,test,5,1,1,458734
neg,NEG-C014625,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,test,16,1,2,537413
neg,NEG-C014637,Cn1nc(-c2ccccn2)cc1CNC(=O)Cc1ccc(F)cc1,test,4,1,1,206520
neg,NEG-C014655,Cn1nc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c2ccccc21,test,8,1,1,205071
neg,NEG-C014657,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,test,4,1,1,516048
neg,NEG-C014662,Cn1nc(C(C)(C)C)c2cc(C(=O)O)cnc21,test,8,1,1,27597
neg,NEG-C014673,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,test,8,1,1,514300
neg,NEG-C014676,Cn1nc(C(F)F)c2cc(C(=O)O)sc21,test,5,1,1,437282
neg,NEG-C014688,Cn1nc(CC(=O)O)c2ccccc2c1=O,test,4,1,1,10583
neg,NEG-C014691,Cn1nc2c(c1C(=O)Nc1ccc3ncnn3c1)CCCC2,test,8,1,1,94424
neg,NEG-C014696,Cn1nc2c(c1NC(=O)CCCC(=O)N1CCN(c3cccc(Cl)c3)CC1)CSC2,test,8,1,1,321326
neg,NEG-C014704,Cn1ncc(C(=O)NCCc2c[nH]c3ccccc23)c1-n1cccc1,test,5,1,1,250065
neg,NEG-C014712,Cn1ncc(C2CCC2)c1C(=O)O,test,8,1,1,440892
neg,NEG-C014717,Cn1ncc(Cl)c1C(=O)NC(=S)NNS(=O)(=O)c1ccccc1,test,8,1,1,23524
neg,NEG-C014751,Cn1nccc1-c1ccc(CCNC(=O)c2ccsc2)cc1,test,5,1,1,168397
neg,NEG-C014766,Cn1nccc1C(=O)N1CCC[C@H]1C(=O)O,test,8,1,1,3281
neg,NEG-C014767,Cn1nccc1C(=O)NC(=S)NNC(=O)Cc1cccs1,test,10,1,1,25642
neg,NEG-C014772,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,test,5,1,1,461366
neg,NEG-C014779,Cn1nccc1C12CCC(C1)C2C(=O)NCCc1cnc(=O)[nH]c1,test,5,1,1,184499
neg,NEG-C014781,Cn1nccc1C1CCCCN1C(=O)c1ccc[nH]c1=O,test,5,1,1,99973
neg,NEG-C014785,Cn1nccc1CNC(=O)c1cnc(NC2CC2)s1,test,5,1,1,28023
neg,NEG-C014810,Cn1nnc2cc(C(=O)NC3CC(=O)N(C4CCCCC4)C3)ccc21,test,8,1,1,229179
neg,NEG-C014835,Cn1nnnc1SCC(=O)Nc1cccc(Br)c1,test,8,1,1,23
neg,NEG-C014838,Cn1nnnc1SCCNC(=O)Nc1ccc(Cl)cc1,test,5,1,1,14159
neg,NEG-C014839,Cn1nnnc1SCCn1c(=O)[nH]c2ccccc2c1=O,test,3,1,1,24698
neg,NEG-C014843,FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2Cl)c(Cl)c1,test,5,1,1,348799
neg,NEG-C014848,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1,test,3,1,1,303123
neg,NEG-C014849,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,test,23,1,2,481260
neg,NEG-C014856,FC(F)(F)c1cccc(Nc2ccc(-c3ccccc3)nn2)c1,test,7,1,1,156702
neg,NEG-C014883,Fc1ccc(-c2cn3nc(NCCn4ccnc4)sc3n2)cc1,test,5,1,1,85974
neg,NEG-C014888,Fc1ccc(-c2nnc3n2N=C(c2cccs2)CS3)cc1,test,4,1,1,80744
neg,NEG-C014903,Fc1ccc(Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1Cl,test,5,1,1,242455
neg,NEG-C014907,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,test,5,1,1,467502
neg,NEG-C014914,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1,test,5,1,1,550047
neg,NEG-C014922,Ic1ccc2[nH]c3ccc(I)cc3c2c1,test,8,1,1,450847
neg,NEG-C014932,N#C/C(=C\c1cn(-c2ccccc2)c2ccccc12)C(=O)O,test,5,1,1,198395
neg,NEG-C014941,N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,test,5,1,1,471752
neg,NEG-C014949,N#CC1(CCCN2C(=O)NC3(CCOc4ccccc43)C2=O)CCOCC1,test,5,1,1,289877
neg,NEG-C014952,N#CC1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2C1c1cccs1,test,13,1,2,34835
neg,NEG-C014954,N#CC1CC2(C1)CC(C(=O)O)C2,test,4,1,1,440294
neg,NEG-C014956,N#CC1Cc2cccc(C(=O)O)c21,test,5,1,1,7150
neg,NEG-C014957,N#CCC(=O)N(C(=O)Nc1ccc(I)cc1F)C1CC1,test,10,1,2,36985
neg,NEG-C014961,N#CCCCNC(=O)[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F,test,8,1,1,89714
neg,NEG-C014966,N#CCNC(=O)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F,test,5,1,1,118241
neg,NEG-C014969,N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1,test,5,1,1,532479
neg,NEG-C014971,N#CN1CC[C@H](C(=O)Nc2ncc(N3CCOCC3)s2)C1,test,5,1,1,47444
neg,NEG-C014972,N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1,test,8,1,1,258102
neg,NEG-C014975,N#Cc1c(-c2ccc(Br)cc2)[nH]c(=S)[nH]c1=O,test,7,1,1,448525
neg,NEG-C014983,N#Cc1c(-c2cccs2)[nH]c(SCc2cccc(CC(=O)O)c2)nc1=O,test,5,1,1,199261
neg,NEG-C014993,N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1,test,5,1,1,494543
neg,NEG-C015001,N#Cc1c(NC(=O)c2cc(-c3ccccc3Cl)on2)sc2c1CCC2,test,5,1,1,198323
neg,NEG-C015014,N#Cc1cc(Br)cc(S(=O)(=O)NC(=O)Cc2ccc(Cl)s2)c1,test,5,1,1,54117
neg,NEG-C015020,N#Cc1cc(F)c(N2CCC([C@@H]3CC[C@H](C(=O)O)O3)CC2)c(F)c1,test,5,1,1,170522
neg,NEG-C015029,N#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-],test,5,1,1,443722
neg,NEG-C015035,N#Cc1ccc(-c2c(-c3ncn[nH]3)sc(N3CCOCC3)c2C#N)c(F)c1,test,5,1,1,199136
neg,NEG-C015040,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1,test,5,1,1,478138
neg,NEG-C015045,N#Cc1ccc(C(=O)NCC2CCN(c3ncccn3)CC2)cc1,test,8,1,1,214628
neg,NEG-C015054,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,test,4,1,1,539411
neg,NEG-C015061,N#Cc1ccc(Cl)c(C(=O)Nc2cnn(-c3ncccn3)c2)c1,test,12,1,1,115580
neg,NEG-C015063,N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1,test,5,1,1,493455
neg,NEG-C015070,N#Cc1ccc(NC(=O)NCC(O)c2ccccc2)cc1,test,8,1,1,123914
neg,NEG-C015072,N#Cc1ccc(NC(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)cc1,test,8,1,1,155569
neg,NEG-C015078,N#Cc1ccc(S(=O)(=O)N2CCCC3CC32)c(NCCO)c1,test,8,1,1,459145
neg,NEG-C015080,N#Cc1ccc(S(=O)(=O)NCC[C@H](O)C(=O)O)cc1,test,8,1,1,13516
neg,NEG-C015082,N#Cc1ccc([C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1,test,5,1,1,373649
neg,NEG-C015086,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)O)cc5c4)CC3)c2c1,test,13,1,1,385409
neg,NEG-C015088,N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1,test,5,1,1,375188
neg,NEG-C015089,N#Cc1ccc2ncnc(NC3CCC(N4CCOCC4)CC3)c2c1,test,5,1,1,262803
neg,NEG-C015096,N#Cc1cccc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,test,8,1,1,199170
neg,NEG-C015097,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1,test,8,1,1,491470
neg,NEG-C015101,N#Cc1cccc(NC(=O)C2=NOC(c3ccccc3)C2)c1,test,5,1,1,157955
neg,NEG-C015107,N#Cc1ccccc1NC(=O)c1ccc(OCC2CCCO2)cc1,test,5,1,1,246307
neg,NEG-C015113,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,test,16,1,1,397434
neg,NEG-C015117,N#Cc1ccsc1NC(=O)C(c1ccccc1)c1ccccc1,test,5,1,1,532509
neg,NEG-C015119,N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12,test,8,1,1,24680
neg,NEG-C015131,N#Cc1csc(C(=O)O)c1,test,10,1,1,557539
neg,NEG-C015132,N#Cc1nc(-c2cccc3ccccc23)oc1NCCc1ccccc1,test,4,1,1,328719
neg,NEG-C015150,N=C1CCCN1Cc1nc(O)nc(O)c1Cl,test,9,1,1,439929
neg,NEG-C015165,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1,test,5,1,1,523453
neg,NEG-C015198,NC(=O)C1CCN(C(c2cccc(Cl)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1,test,4,1,1,307890
neg,NEG-C015212,NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)O,test,5,1,1,45689
neg,NEG-C015215,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,test,5,1,1,516701
neg,NEG-C015219,NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1,test,8,1,1,37302
neg,NEG-C015229,NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1,test,9,1,1,429953
neg,NEG-C015230,NC(=O)N1CCCC(CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)C1,test,5,1,1,232852
neg,NEG-C015238,NC(=O)NC1(C(=O)N2CCC(c3ccc(O)cc3)CC2)CC1,test,5,1,1,145363
neg,NEG-C015244,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)O,test,5,1,1,173787
neg,NEG-C015249,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,test,8,1,1,356301
neg,NEG-C015250,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccccc21)C(=O)O,test,5,1,1,144155
neg,NEG-C015261,NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O,test,5,1,1,21860
neg,NEG-C015262,NC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O,test,5,1,1,384986
neg,NEG-C015265,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,test,5,1,1,464144
neg,NEG-C015266,NC(=O)[C@@H]1CCCc2c1[nH]c1ccc(Cl)cc21,test,5,1,1,39532
neg,NEG-C015287,NC(=O)c1cc(NC(=O)N2CCOCC2C2CCCCC2O)ccc1F,test,8,1,1,230435
neg,NEG-C015289,NC(=O)c1cc(NC(=O)c2ccccc2OC(F)(F)F)ccc1F,test,8,1,1,81145
neg,NEG-C015290,NC(=O)c1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1F,test,8,1,1,328293
neg,NEG-C015293,NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,test,5,1,1,432632
neg,NEG-C015294,NC(=O)c1ccc(-c2cnn3ccc(NCc4cccnc4)nc23)cc1,test,8,1,1,242209
neg,NEG-C015295,NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1,test,5,1,1,348255
neg,NEG-C015305,NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccnnc2)c1,test,8,1,1,177165
neg,NEG-C015307,NC(=O)c1ccc(NC(=O)N2CCCC2Cc2ccc(F)cc2)cc1,test,8,1,1,251835
neg,NEG-C015310,NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)cn1,test,8,1,1,120238
neg,NEG-C015312,NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,test,8,1,1,198992
neg,NEG-C015318,NC(=O)c1cccc(NC(=O)NCCOc2ccc(F)cc2)c1,test,5,1,1,126569
neg,NEG-C015321,NC(=O)c1cccc(Oc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cn2)c1,test,8,1,1,329136
neg,NEG-C015332,NC(=O)c1ccn(-c2ccc(NC(=O)C3CC4CCC3O4)cc2)n1,test,8,1,1,172448
neg,NEG-C015334,NC(=O)c1cnc(NC(=O)C2CCN(CC(F)(F)F)CC2)s1,test,8,1,1,27536
neg,NEG-C015336,NC(=O)c1cnccc1N1CCC(c2nc3cc(C(F)(F)F)ccc3s2)CC1,test,2,1,1,243279
neg,NEG-C015339,NC(=O)c1nc(-c2c(F)cccc2Cl)oc1Nc1ccc(C(=O)N2CCOCC2)cc1,test,5,1,1,304832
neg,NEG-C015343,NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12,test,5,1,1,306183
neg,NEG-C015346,NC(=O)c1nsc2c(=O)n(CC(=O)NC3CCCC3)cnc12,test,13,1,2,43876
neg,NEG-C015348,NC(=S)N/N=C(/c1ccc(C(F)(F)F)cc1)c1ccccn1,test,5,1,1,56444
neg,NEG-C015353,NC(C(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)C1CCOCC1,test,8,1,1,216539
neg,NEG-C015356,NC(C(=O)O)c1ccc(Cl)c(F)c1,test,5,1,1,437808
neg,NEG-C015367,NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O,test,5,1,1,11521
neg,NEG-C015370,NC(Cc1ccc(Cl)cc1)C(=O)O,test,10,1,1,439316
neg,NEG-C015375,NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)O,test,5,1,1,115103
neg,NEG-C015381,NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,test,5,1,1,395956
neg,NEG-C015383,NC(N)=NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)C(=O)O,test,2,1,1,425054
neg,NEG-C015397,NC1=NC(=O)C2N=CN(C3OC4COP(=O)(O)OC4C3O)C2=N1,test,8,1,1,2942
neg,NEG-C015400,NC1CC2CC(C(=O)NCc3[nH]ncc3Br)CC12,test,5,1,1,30015
neg,NEG-C015404,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,test,5,1,1,510319
neg,NEG-C015409,NCC(=O)Nc1ccc(C(N)=O)cc1,test,4,1,1,440139
neg,NEG-C015410,NCC(O)CCC(N)C(=O)O,test,4,1,1,429265
neg,NEG-C015413,NCCC(NC(=O)c1n[nH]c2c1CNCC2)C(F)(F)F,test,5,1,1,17219
neg,NEG-C015417,NCCCCC(N)C(=O)O,test,3,1,1,557457
neg,NEG-C015434,NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO,test,5,1,1,12337
neg,NEG-C015440,NCCc1cc(O)c(O)c(O)c1,test,4,1,1,435713
neg,NEG-C015444,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,test,5,1,1,477480
neg,NEG-C015448,NP(N)(=O)NC(=O)c1ccc(F)cc1,test,5,1,1,434197
neg,NEG-C015477,NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,test,8,1,1,65361
neg,NEG-C015481,NS(=O)(=O)c1ccc(-c2sncc2-c2ccc(F)cc2)cc1,test,8,1,1,82636
neg,NEG-C015484,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,test,5,1,1,495644
neg,NEG-C015499,NS(=O)(=O)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1,test,5,1,1,117600
neg,NEG-C015511,NS(=O)(=O)c1cnccc1Nc1cccc(Br)c1,test,7,1,1,10047
neg,NEG-C015512,N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O,test,4,1,1,213027
neg,NEG-C015522,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,test,5,1,1,504472
neg,NEG-C015526,N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O,test,2,1,1,33964
neg,NEG-C015538,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,test,29,1,1,512161
neg,NEG-C015544,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,test,8,1,1,456218
neg,NEG-C015546,N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,test,16,1,1,95633
neg,NEG-C015549,N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21,test,5,1,1,434681
neg,NEG-C015552,N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O,test,5,1,1,139487
neg,NEG-C015557,N[C@H](c1ccccc1)[C@H](NS(=O)(=O)C(F)(F)F)c1ccccc1,test,8,1,1,89737
neg,NEG-C015560,N[C@H]1C[C@H]2CC(C(=O)Nc3cnn(Cc4cccnc4)c3)C[C@H]21,test,5,1,1,184172
neg,NEG-C015561,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,test,5,1,1,538124
neg,NEG-C015565,Nc1[nH]nc(Nc2ccccc2)c1-c1nc2ccccc2s1,test,6,1,1,119547
neg,NEG-C015575,Nc1c(C(=O)NCC(=O)O)sc2nc3c(cc12)CCCC3,test,8,1,1,64102
neg,NEG-C015577,Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1,test,4,1,1,395102
neg,NEG-C015590,Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1-c1ccc(F)cc1,test,7,1,1,328120
neg,NEG-C015612,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,test,12,1,1,38629
neg,NEG-C015621,Nc1ccc(SCC(=O)Nc2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)sc3c2)cc1,test,8,1,1,347815
neg,NEG-C015637,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,test,5,1,1,559070
neg,NEG-C015643,Nc1n[nH]c(Cl)cc1=O,test,3,1,1,424633
neg,NEG-C015651,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21,test,5,1,1,483010
neg,NEG-C015657,Nc1nc(=O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH]1,test,5,1,1,58334
neg,NEG-C015659,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,test,12,1,1,5079
neg,NEG-C015669,Nc1nc(C(=O)O)c(C(F)(F)F)s1,test,5,1,1,427180
neg,NEG-C015674,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,test,5,1,1,2359
neg,NEG-C015696,Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1,test,5,1,1,238613
neg,NEG-C015697,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12,test,5,1,1,489332
neg,NEG-C015702,Nc1nccc(C2CCCN(C(=O)c3cccc(NS(=O)(=O)c4ccc(F)c(F)c4)c3)C2)n1,test,4,1,1,332557
neg,NEG-C015707,Nc1nccnc1C(=O)Nc1cccc(N2C(=O)CNC2=O)c1,test,5,1,1,58321
neg,NEG-C015713,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,test,5,1,1,448042
neg,NEG-C015719,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,test,8,1,1,2926
neg,NEG-C015731,Nc1nnc(SCC(=O)Nc2cccc3nsnc23)s1,test,5,1,1,8577
neg,NEG-C015738,Nc1nonc1C(=O)N/N=C/c1ccc(N2CCOCC2)cc1,test,4,1,1,67545
neg,NEG-C015740,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,test,8,1,1,521699
neg,NEG-C015774,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1CC(O)(C(=O)O)C[C@@H](OC(=O)/C=C/c2ccc(O)c(O)c2)C1O,test,27,1,2,376162
neg,NEG-C015781,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1[C@H](O)C[C@@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1,test,8,1,1,376219
neg,NEG-C015782,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](C(=O)O)[C@](O)(Cc1ccc(O)c(O)c1)C(=O)O,test,8,1,1,278720
neg,NEG-C015785,O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12,test,4,1,1,549395
neg,NEG-C015802,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,test,8,1,1,478040
neg,NEG-C015825,O=C(/C=C/c1ccc(O)cc1)O[C@@H]1C[C@@](O)(C(=O)O)C[C@@H](O)[C@@H]1O,test,5,1,1,136358
neg,NEG-C015836,O=C(/C=C/c1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@](O)(CO)[C@H]2O)cc1O,test,8,1,1,387452
neg,NEG-C015842,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl,test,5,1,1,201267
neg,NEG-C015843,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,test,5,1,1,541239
neg,NEG-C015850,O=C(/C=C/c1ccccc1)c1c(O)cc(O)cc1O,test,8,1,1,84637
neg,NEG-C015853,O=C(/C=C/c1ccccc1O)/C=C/c1ccccc1O,test,5,1,1,160467
neg,NEG-C015874,O=C(C1NCc2[nH]ncc21)N1CCC(c2cccc(F)c2F)CC1,test,5,1,1,170553
neg,NEG-C015891,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,test,5,1,1,518098
neg,NEG-C015912,O=C(CC1CCCC(=O)N1)Nc1ccc(Oc2ccccc2F)nc1,test,8,1,1,209564
neg,NEG-C015913,O=C(CC1CCCC(=O)N1)Nc1nn(CC(F)(F)F)cc1Cl,test,8,1,1,26228
neg,NEG-C015920,O=C(CC1CCCCO1)NCCc1cccc(C(=O)O)c1,test,8,1,1,147324
neg,NEG-C015933,O=C(CC1Sc2ccccc2NC1=O)Nc1nncs1,test,5,1,1,22031
neg,NEG-C015942,O=C(CCC(=O)Nc1noc2ccccc12)Nc1ccc(F)cc1,test,8,1,1,159448
neg,NEG-C015945,O=C(CCC(F)(F)F)NCC(O)c1ccc(-c2ccsc2)s1,test,8,1,1,61178
neg,NEG-C015956,O=C(CCC1CCNC1)NC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1,test,5,1,1,223660
neg,NEG-C015961,O=C(CCC1CCNC1)Nc1ccc(C(=O)N2CCc3ccccc32)cc1,test,5,1,1,339328
neg,NEG-C015993,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,test,5,1,1,506964
neg,NEG-C015995,O=C(CCCSc1ccc(NC(=O)C2CC2)nn1)NCc1ccccc1Cl,test,8,1,1,254989
neg,NEG-C015996,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,test,8,1,1,463624
neg,NEG-C016007,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,test,8,1,1,466905
neg,NEG-C016010,O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCc1cccc(Cl)c1,test,5,1,1,242339
neg,NEG-C016017,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,test,8,1,1,518857
neg,NEG-C016018,O=C(CCCn1cnnn1)Nc1ccc(Cn2cncn2)cc1,test,8,1,1,67630
neg,NEG-C016026,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],test,5,1,1,455028
neg,NEG-C016028,O=C(CCNC(=O)C1CCCN1C(=O)Cc1ccccc1)NCc1cccnc1,test,5,1,1,341126
neg,NEG-C016030,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,test,5,1,1,462743
neg,NEG-C016033,O=C(CCNc1cnc2cnccn12)Nc1ccc2c(c1)OCO2,test,5,1,1,124789
neg,NEG-C016038,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,test,5,1,1,459863
neg,NEG-C016047,O=C(CCSc1nnnn1-c1ccccc1)Nc1cccc2ccccc12,test,5,1,1,276892
neg,NEG-C016054,O=C(CCc1ccc(=O)[nH]c1)N1CCn2nc(C(F)(F)F)cc2C1,test,8,1,1,89891
neg,NEG-C016060,O=C(CCc1ccc(O)c(O)c1)NCCCNCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1,test,4,1,1,401144
neg,NEG-C016061,O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,550777
neg,NEG-C016064,O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,test,8,1,1,480021
neg,NEG-C016067,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,318991
neg,NEG-C016069,O=C(CCc1ccc(O)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1O,test,5,1,1,319249
neg,NEG-C016082,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,test,4,1,1,495304
neg,NEG-C016101,O=C(CCc1cncnc1)N1CCCCC1c1ncc(-c2cccc(F)c2)[nH]1,test,8,1,1,312823
neg,NEG-C016103,O=C(CCc1csc2nc(C3CC3)cn12)NCc1ccccc1F,test,4,1,1,209647
neg,NEG-C016121,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,test,5,1,1,452108
neg,NEG-C016138,O=C(CCn1cnc2cc(F)c(F)cc21)NC1CC1,test,5,1,1,39680
neg,NEG-C016160,O=C(CN1CCC(c2nc3ccccc3[nH]2)CC1)Nc1ccccc1C(F)(F)F,test,8,1,1,310576
neg,NEG-C016161,O=C(CN1CCC(c2ncn[nH]2)CC1)N1CCCCC1,test,2,1,1,78749
neg,NEG-C016163,O=C(CN1CCC(n2ccnn2)C1)Nc1ccc(Cl)cc1Cl,test,4,1,1,62846
neg,NEG-C016173,O=C(CN1CCC[C@@H]1CO)Nc1ccc2[nH]c(=O)[nH]c2c1,test,5,1,1,72313
neg,NEG-C016177,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)Nc1nccs1,test,8,1,1,59055
neg,NEG-C016186,O=C(CNC(=O)C1(N2CCOCC2)CCC1)Nc1ccccc1,test,8,1,1,189991
neg,NEG-C016193,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21,test,8,1,1,375420
neg,NEG-C016207,O=C(CNC(=O)c1cccs1)NCCc1c[nH]c2ccccc12,test,5,1,1,167200
neg,NEG-C016237,O=C(COc1ccc(Cl)cc1)Nc1cnn(CC2CCOCC2)c1,test,8,1,1,178616
neg,NEG-C016240,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)N2CCCCC2)cc1,test,8,1,1,281201
neg,NEG-C016241,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2,test,5,1,1,303112
neg,NEG-C016244,O=C(COc1ccc(Cl)cc1S(=O)(=O)NCC1CCCO1)N1CCOCC1,test,8,1,1,189387
neg,NEG-C016257,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CCCCCC1,test,8,1,1,319411
neg,NEG-C016265,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,5,1,1,384173
neg,NEG-C016271,O=C(COc1cccc2c1CCN(Cc1ccc(F)cc1)C2=O)Nc1ccc2c(c1)OCO2,test,8,1,1,373948
neg,NEG-C016272,O=C(COc1cccc2c1CCNC2=O)Nc1ccc(F)cc1,test,8,1,1,161910
neg,NEG-C016273,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,test,5,1,1,527549
neg,NEG-C016276,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,test,5,1,1,482575
neg,NEG-C016284,O=C(COc1ccccc1)Nc1nc2c(F)cc(F)cc2s1,test,8,1,1,81080
neg,NEG-C016298,O=C(CS(=O)(=O)c1ccc(Cl)cc1)c1cc2ccccc2o1,test,8,1,1,116421
neg,NEG-C016309,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,test,8,1,1,507069
neg,NEG-C016317,O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)Nc1cc(F)ccc1F,test,8,1,1,239790
neg,NEG-C016327,O=C(CSc1ccc(F)cc1)Nc1ccccc1Cc1nc(-c2ccco2)no1,test,5,1,1,303549
neg,NEG-C016329,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,test,8,1,1,508896
neg,NEG-C016339,O=C(CSc1nc(=O)[nH]c2c1CCC2)c1ccc(Cl)cc1,test,5,1,1,85224
neg,NEG-C016341,O=C(CSc1nc(=O)c2ccccc2[nH]1)c1ccc(Cl)cc1,test,8,1,1,116321
neg,NEG-C016343,O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)c(F)c1,test,5,1,1,340556
neg,NEG-C016346,O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1,test,8,1,1,274038
neg,NEG-C016352,O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccn1,test,5,1,1,329028
neg,NEG-C016353,O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(Cl)s1,test,5,1,1,55264
neg,NEG-C016355,O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1)Nc1ncn[nH]1,test,8,1,1,116607
neg,NEG-C016369,O=C(CSc1nnc2c3cc(-c4ccccc4)nn3ccn12)NCc1ccccc1,test,5,1,1,329606
neg,NEG-C016373,O=C(C[C@@H]1CNC[C@H]1O)NCc1cncc2c1CCC2,test,4,1,1,108210
neg,NEG-C016376,O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1,test,5,1,1,378566
neg,NEG-C016388,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,test,5,1,1,280683
neg,NEG-C016389,O=C(Cc1c[nH]c2ccccc12)N1CCc2nc3cc[nH]n3c(=O)c2C1,test,5,1,1,244041
neg,NEG-C016395,O=C(Cc1c[nH]c2ncccc12)N1CC(C(F)(F)F)C1,test,5,1,1,38049
neg,NEG-C016396,O=C(Cc1c[nH]c2ncccc12)N1CCc2c1cccc2C(F)(F)F,test,2,1,1,200017
neg,NEG-C016419,O=C(Cc1ccc(Cl)cc1)Nc1cnc(-c2ccccc2)nc1,test,8,1,1,199775
neg,NEG-C016421,O=C(Cc1ccc(Cl)cn1)Nc1cc(N2CCCS2(=O)=O)ccc1F,test,5,1,1,122477
neg,NEG-C016427,O=C(Cc1ccc(F)cc1)NCc1ccc(-c2ccoc2)nc1,test,4,1,1,201799
neg,NEG-C016441,O=C(Cc1ccc(O)cc1)N1CCCC1CC(O)c1ccccc1,test,5,1,1,291058
neg,NEG-C016448,O=C(Cc1ccc2ccccc2c1)Nc1cccc(Br)c1,test,8,1,1,199609
neg,NEG-C016458,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,test,7,1,1,478844
neg,NEG-C016460,O=C(Cc1cccc(F)c1)Nc1cn[nH]c1C1CCNC1,test,5,1,1,95773
neg,NEG-C016465,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,test,4,1,1,532498
neg,NEG-C016466,O=C(Cc1cccc2ccccc12)Nc1cccc(N2CCCCC2=O)c1,test,3,1,1,350918
neg,NEG-C016474,O=C(Cc1ccccc1)NCCCNC(=O)c1cccs1,test,8,1,1,134685
neg,NEG-C016486,O=C(Cc1ccccc1Cl)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1,test,5,1,1,261369
neg,NEG-C016488,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1,test,8,1,1,477624
neg,NEG-C016493,O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1,test,6,1,1,347499
neg,NEG-C016514,O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,5,1,1,328907
neg,NEG-C016517,O=C(Cc1csc(-c2cccc(Br)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,5,1,1,328830
neg,NEG-C016523,O=C(Cc1csc(-n2cccc2)n1)NC(c1ccccc1)c1nc2ccccc2[nH]1,test,4,1,1,348768
neg,NEG-C016531,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCc1ccco1,test,14,1,2,119961
neg,NEG-C016538,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,test,8,1,1,455901
neg,NEG-C016539,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1ccc(Cl)cc1,test,8,1,1,83392
neg,NEG-C016543,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,test,8,1,1,545017
neg,NEG-C016572,O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)NC1CCCC1,test,5,1,1,279029
neg,NEG-C016577,O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1,test,8,1,1,362816
neg,NEG-C016580,O=C(Cn1ccc2c(Br)cccc21)N[C@@H](Cc1ccccc1)C(=O)O,test,5,1,1,242388
neg,NEG-C016582,O=C(Cn1ccc2ccc(F)cc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,5,1,1,305249
neg,NEG-C016590,O=C(Cn1ccn2nccc2c1=O)NCc1ccc(Cl)cc1,test,5,1,1,512389
neg,NEG-C016593,O=C(Cn1ccnc1[N+](=O)[O-])NCC(F)(F)C(F)(F)F,test,5,1,1,437895
neg,NEG-C016594,O=C(Cn1ccs/c1=N\C(=O)C(F)(F)F)c1ccccc1,test,8,1,1,54828
neg,NEG-C016604,O=C(Cn1cnc2ccccc21)NCC1Cc2ccccc2CO1,test,8,1,1,249153
neg,NEG-C016606,O=C(Cn1cnc2ccccc2c1=O)NCc1ccc(Cl)cc1,test,5,1,1,158728
neg,NEG-C016616,O=C(Cn1nc(-c2ccccc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,test,5,1,1,307316
neg,NEG-C016623,O=C(Cn1nc(C(F)(F)F)c2c1CCOC2)NCc1nccs1,test,8,1,1,39965
neg,NEG-C016640,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,test,5,1,1,521681
neg,NEG-C016650,O=C(N/N=C(\CC(=O)c1cccs1)C(F)(F)F)c1cccnc1,test,8,1,1,55378
neg,NEG-C016651,O=C(N/N=C/C1CCCCC1)c1ccc(C(=O)N/N=C/C2CCCCC2)o1,test,2,1,1,299298
neg,NEG-C016656,O=C(N/N=C/c1ccc(Br)cc1)c1n[nH]c2c1CCCC2,test,5,1,1,89065
neg,NEG-C016661,O=C(N/N=C/c1ccc(Cl)s1)c1csc2c1CCCC2,test,5,1,1,58989
neg,NEG-C016678,O=C(N/N=C/c1cccs1)c1ccc(C(=O)N/N=C/c2cccs2)nc1,test,5,1,1,158186
neg,NEG-C016688,O=C(N1CCC(n2nc(C3CC3)[nH]c2=O)CC1)C12CSC(C1)C2,test,5,1,1,149163
neg,NEG-C016696,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1,test,8,1,1,198032
neg,NEG-C016704,O=C(NC(=S)Nc1ccc(Br)c(Cl)c1)C1CC1,test,8,1,1,10023
neg,NEG-C016727,O=C(NC(CO)CO)c1nccnc1-c1nc2ccccc2s1,test,8,1,1,88437
neg,NEG-C016737,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccccc1Cl,test,8,1,1,239895
neg,NEG-C016741,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2nc(-n3cccc3)sc2c1,test,5,1,1,304304
neg,NEG-C016756,O=C(NC(c1cccnc1)C1CCOCC1)c1ccsc1,test,5,1,1,134625
neg,NEG-C016757,O=C(NC(c1cccs1)C1CCOCC1)c1cncc(F)c1,test,8,1,1,130484
neg,NEG-C016764,O=C(NC1(C(=O)O)CCCC1)C1CC12CCCC2,test,5,1,1,77556
neg,NEG-C016771,O=C(NC1(C(=O)O)CCOC1)C1CC(=O)N(c2ccccc2Cl)C1,test,8,1,1,129612
neg,NEG-C016774,O=C(NC1(C(=O)O)CCOCC1)c1cn2ccccc2n1,test,4,1,1,64204
neg,NEG-C016778,O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O)C1CCCCC1,test,8,1,1,192222
neg,NEG-C016785,O=C(NC1(c2cccs2)CCOCC1)c1ccc(Cl)s1,test,5,1,1,60579
neg,NEG-C016790,O=C(NC1CC(=O)N(C2CC2)C1)c1ccc(Br)cc1,test,16,1,1,62580
neg,NEG-C016791,O=C(NC1CC(=O)N(C2CCCCC2)C1)c1cnc2ccsc2c1,test,8,1,1,220764
neg,NEG-C016797,O=C(NC1CC1)C(c1ccccc1)n1cc(C2(O)CCCCC2)nn1,test,8,1,1,264894
neg,NEG-C016804,O=C(NC1CC1)c1nc(Nc2ccc(F)cc2)c2ccccc2n1,test,5,1,1,201899
neg,NEG-C016812,O=C(NC1CCC(Oc2ccc(C(=O)O)cc2)CC1)NC12CC3CC(CC(C3)C1)C2,test,8,1,1,371315
neg,NEG-C016816,O=C(NC1CCCC1)N1CCCC1c1nc(-c2ccccc2)n[nH]1,test,8,1,1,229041
neg,NEG-C016847,O=C(NC1CCOCC1)N1CCN(c2ncc(F)cn2)C(=O)C1,test,4,1,1,71311
neg,NEG-C016871,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)OCCO2)c1cccs1,test,5,1,1,253333
neg,NEG-C016883,O=C(NCC(=O)N1CCCC1c1nn[nH]n1)c1ccc(C(F)(F)F)cc1,test,8,1,1,90035
neg,NEG-C016901,O=C(NCC(O)(c1ccsc1)c1cccs1)c1cccc2ccccc12,test,8,1,1,304521
neg,NEG-C016929,O=C(NCC(c1ccsc1)c1ccco1)c1cncc(Br)c1,test,8,1,1,118304
neg,NEG-C016932,O=C(NCC1(C(=O)O)CC1)c1cscc1C(F)(F)F,test,8,1,1,10425
neg,NEG-C016936,O=C(NCC1(C(=O)O)CCOCC1)c1cscn1,test,5,1,1,15907
neg,NEG-C016942,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,test,5,1,1,488464
neg,NEG-C016965,O=C(NCC1(O)CSCCSC1)C1c2ccccc2Oc2ccccc21,test,5,1,1,285792
neg,NEG-C016970,O=C(NCC1(O)CSCCSC1)c1ccc(Cl)s1,test,8,1,1,15486
neg,NEG-C016971,O=C(NCC1(O)CSCCSC1)c1ccc2c(c1)OCO2,test,5,1,1,70493
neg,NEG-C016992,O=C(NCC1CCCC1)NS(=O)(=O)C1CCCC1,test,8,1,1,33332
neg,NEG-C016999,O=C(NCC1CCCO1)Nc1cc2c3c(c1)CCN3C(=O)CC2,test,8,1,1,183408
neg,NEG-C017005,O=C(NCC1CCCOC1)c1ccc(C(F)(F)F)nc1,test,8,1,1,43109
neg,NEG-C017007,O=C(NCC1CCCS(=O)(=O)C1)c1ccnn1-c1ccccc1,test,5,1,1,138726
neg,NEG-C017021,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1,test,5,1,1,452113
neg,NEG-C017024,O=C(NCC1[C@H]2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C[C@@H]12)c1ccc2n[nH]nc2c1,test,8,1,1,348485
neg,NEG-C017040,O=C(NCCC(O)c1cccs1)c1c(F)cccc1Cl,test,5,1,1,58799
neg,NEG-C017042,O=C(NCCC(c1ccccc1)c1ccccc1)c1n[nH]c(=O)[nH]c1=O,test,8,1,1,247149
neg,NEG-C017049,O=C(NCCCN1CCCc2ccccc21)c1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,test,3,1,1,379651
neg,NEG-C017054,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,test,8,1,1,457004
neg,NEG-C017055,O=C(NCCCNC(=O)c1cccnc1Cl)c1cnccn1,test,7,1,1,60532
neg,NEG-C017063,O=C(NCCCc1cn[nH]c1)c1ccc(-c2ccncc2)c(C#Cc2ccc(F)cc2)c1,test,3,1,1,383432
neg,NEG-C017069,O=C(NCCCn1ccnc1)c1cccc(Br)c1,test,8,1,1,40870
neg,NEG-C017074,O=C(NCCCn1ncccc1=O)Nc1ccc(Cl)cc1,test,5,1,1,63094
neg,NEG-C017077,O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1,test,5,1,1,312226
neg,NEG-C017084,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,test,6,1,1,517684
neg,NEG-C017092,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,test,5,1,1,485763
neg,NEG-C017098,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,test,8,1,1,451521
neg,NEG-C017100,O=C(NCCNc1cc(-n2cccc2)ncn1)c1ccccc1Cl,test,8,1,1,163512
neg,NEG-C017101,O=C(NCCNc1cc(=O)oc2ccccc12)c1cccs1,test,5,1,1,121127
neg,NEG-C017104,O=C(NCCNc1ncccn1)C(c1ccccc1)n1cccc1,test,4,1,1,214705
neg,NEG-C017106,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1,test,5,1,1,527529
neg,NEG-C017147,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,test,8,1,1,461865
neg,NEG-C017149,O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCC(C3CCOCC3)C2)cc1,test,8,1,1,380609
neg,NEG-C017154,O=C(NCCc1ccncc1)c1cc(-c2ccccn2)nc2ccccc12,test,5,1,1,329438
neg,NEG-C017164,O=C(NCCc1nc2ccccc2[nH]1)C1CCCC(F)(F)C1,test,8,1,1,137164
neg,NEG-C017175,O=C(NCCn1ccc(=O)[nH]c1=O)C1CC1C1CCCCC1,test,8,1,1,150633
neg,NEG-C017179,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,test,4,1,1,523185
neg,NEG-C017209,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,test,10,1,1,244934
neg,NEG-C017213,O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1[C@H]3CC[C@H](C3)O[C@@H]1C2,test,5,1,1,305082
neg,NEG-C017224,O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc(F)c(F)c1,test,8,1,1,157598
neg,NEG-C017225,O=C(NCc1ccc(-n2ccnc2)nc1)Nc1ccc(CN2CCCC2=O)cc1,test,5,1,1,314200
neg,NEG-C017229,O=C(NCc1ccc(Cl)cc1)N1CC(n2cnc3ccccc32)C1,test,5,1,1,205790
neg,NEG-C017232,O=C(NCc1ccc(Cl)cc1)NCc1ccc(-c2ccoc2)nc1,test,4,1,1,203198
neg,NEG-C017233,O=C(NCc1ccc(Cl)cc1)Nc1nnc(Cc2ccccc2)o1,test,5,1,1,161452
neg,NEG-C017238,O=C(NCc1ccc(F)c(Cl)c1)c1ccc(-n2cccn2)nc1,test,8,1,1,116904
neg,NEG-C017245,O=C(NCc1ccc(F)cc1)NCC(O)Cc1ccccc1,test,5,1,1,174705
neg,NEG-C017247,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,test,5,1,1,491770
neg,NEG-C017250,O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccc2)[nH]c1=O,test,6,1,1,200140
neg,NEG-C017254,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cn[nH]n1,test,8,1,1,20696
neg,NEG-C017256,O=C(NCc1ccc(OC(F)(F)F)cc1)c1nnn(-c2ccc(C(F)(F)F)cc2)n1,test,5,1,1,156145
neg,NEG-C017257,O=C(NCc1ccc(OCC(F)(F)F)nc1)C1CC12CCS(=O)(=O)CC2,test,5,1,1,137321
neg,NEG-C017261,O=C(NCc1ccc2c(c1)CCC2)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,test,6,1,1,364040
neg,NEG-C017263,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(C(=O)c2cc(-c3ccncc3)n[nH]2)C1,test,8,1,1,352838
neg,NEG-C017276,O=C(NCc1cccc2ccccc12)NC1CCn2nccc2C1,test,5,1,1,253638
neg,NEG-C017277,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,test,4,1,1,496844
neg,NEG-C017278,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,test,4,1,1,527210
neg,NEG-C017294,O=C(NCc1ccccn1)C1COCC(=O)N1Cc1ccccc1,test,5,1,1,213699
neg,NEG-C017296,O=C(NCc1ccccn1)c1[nH]ncc1I,test,16,1,2,9197
neg,NEG-C017298,O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1,test,6,1,1,240931
neg,NEG-C017302,O=C(NCc1cccnc1)c1cccn1Cc1noc(-c2ccc(Cl)cc2)n1,test,5,1,1,275177
neg,NEG-C017311,O=C(NCc1ccco1)c1ccccc1NS(=O)(=O)c1ccc(Br)s1,test,6,1,1,118355
neg,NEG-C017313,O=C(NCc1cccs1)N1CCOC2(CCS(=O)(=O)CC2)C1,test,5,1,1,75577
neg,NEG-C017326,O=C(NCc1ccsc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,test,8,1,1,119399
neg,NEG-C017333,O=C(NCc1cncc(-c2ccoc2)c1)c1cc2ccccc2o1,test,8,1,1,239467
neg,NEG-C017337,O=C(NCc1n[nH]c(=O)[nH]1)C1(c2cccc(Cl)c2)CCC1,test,5,1,1,63074
neg,NEG-C017341,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,test,8,1,1,450194
neg,NEG-C017354,O=C(NCc1ncn[nH]1)[C@@H]1C[C@H]1c1ccc(F)cc1,test,8,1,1,40171
neg,NEG-C017356,O=C(NCc1nn[nH]n1)c1cc(COc2c(Cl)cccc2Cl)on1,test,5,1,1,35821
neg,NEG-C017363,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,test,8,1,1,521596
neg,NEG-C017371,O=C(NN=Cc1cccc(Cl)c1)c1csc2ccccc12,test,5,1,1,116368
neg,NEG-C017374,O=C(NNC(=O)Nc1ccc(Cl)cc1)Nc1ccccc1,test,5,1,1,59027
neg,NEG-C017386,O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ccnnc2)ccc1F,test,5,1,1,157916
neg,NEG-C017393,O=C(NNc1nc(-c2ccc(Cl)cc2)cs1)c1ccco1,test,8,1,1,55233
neg,NEG-C017398,O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1,test,8,1,1,363075
neg,NEG-C017408,O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F,test,5,1,1,120700
neg,NEG-C017410,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,test,8,1,1,482368
neg,NEG-C017412,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21,test,5,1,1,510019
neg,NEG-C017419,O=C(NS(=O)(=O)C1CCOC1)[C@H]1C[C@@H]1C1CC1,test,7,1,1,448397
neg,NEG-C017420,O=C(NS(=O)(=O)C1CCOC1)c1ccc(Br)cc1,test,5,1,1,12423
neg,NEG-C017424,O=C(NS(=O)(=O)CCc1cccc(Cl)c1)C(F)(F)C1CCOCC1,test,5,1,1,513810
neg,NEG-C017432,O=C(NS(=O)(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl,test,8,1,1,19415
neg,NEG-C017433,O=C(NS(=O)(=O)c1ccc(F)cn1)C1CCCC1,test,8,1,1,14274
neg,NEG-C017441,O=C(NS(=O)(=O)c1cnccn1)C1CCC(F)(F)CC1,test,5,1,1,14223
neg,NEG-C017445,O=C(N[C@@H](CC1CCCCC1)C(=O)O)OCc1ccccc1,test,5,1,1,191972
neg,NEG-C017451,O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2)c1cccnc1,test,8,1,1,350014
neg,NEG-C017454,O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1COc2ccccc2O1,test,5,1,1,208468
neg,NEG-C017460,O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)OCc1ccccc1,test,2,1,1,64264
neg,NEG-C017461,O=C(N[C@@H](Cc1coc2ccccc12)B(O)O)[C@@H]1C[C@H]2CC[C@@H]1O2,test,5,1,1,178261
neg,NEG-C017471,O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,test,7,1,1,385710
neg,NEG-C017474,O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F,test,8,1,1,126172
neg,NEG-C017476,O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2ccccc2[nH]1,test,3,1,1,159608
neg,NEG-C017479,O=C(N[C@H](CO)Cc1ccccc1)C1CC(=O)N(c2n[nH]c3ccccc23)C1,test,5,1,1,313815
neg,NEG-C017480,O=C(N[C@H](CO)Cc1ccccc1)c1cc(-c2ccccn2)nc2ccccc12,test,5,1,1,363001
neg,NEG-C017487,O=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1n[nH]c(Cc2ccccc2)n1,test,5,1,1,276341
neg,NEG-C017493,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,test,8,1,1,504873
neg,NEG-C017502,O=C(Nc1cc(-c2ccccn2)no1)c1ccccc1Br,test,3,1,1,80883
neg,NEG-C017504,O=C(Nc1cc(-c2ccncc2)[nH]n1)c1ccc(Cn2cccn2)cc1,test,8,1,1,242188
neg,NEG-C017520,O=C(Nc1cc(C2CCCC2)[nH]n1)c1ccc(OCC(F)F)nc1,test,8,1,1,133810
neg,NEG-C017521,O=C(Nc1cc(C2CCCO2)n[nH]1)c1ccccc1,test,8,1,1,63901
neg,NEG-C017532,O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1,test,8,1,1,115605
neg,NEG-C017548,O=C(Nc1ccc(-c2nc3ccncc3[nH]2)cc1)c1cc(Cl)cs1,test,8,1,1,156030
neg,NEG-C017549,O=C(Nc1ccc(-c2nc3ccncc3[nH]2)cc1)c1csc(Cl)c1,test,8,1,1,156038
neg,NEG-C017551,O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccs1,test,8,1,1,80791
neg,NEG-C017558,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1)c1ccncc1F,test,8,1,1,155702
neg,NEG-C017565,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1,test,8,1,1,208823
neg,NEG-C017573,O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3ccco3)nn2)CC1,test,8,1,1,277507
neg,NEG-C017575,O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12,test,6,1,1,465424
neg,NEG-C017578,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1,test,8,1,1,456493
neg,NEG-C017586,O=C(Nc1ccc(CNC(=O)c2ccccc2OCC2CC2)cc1)c1ccncc1,test,8,1,1,364606
neg,NEG-C017587,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,test,4,1,1,487228
neg,NEG-C017596,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CCS(=O)(=O)C1,test,8,1,1,504193
neg,NEG-C017602,O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1,test,5,1,1,349576
neg,NEG-C017604,O=C(Nc1ccc(Cl)cc1)N1CCC(Oc2ccncn2)C1,test,5,1,1,89499
neg,NEG-C017619,O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1,test,5,1,1,477555
neg,NEG-C017640,O=C(Nc1ccc(F)cc1F)C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,test,8,1,1,347522
neg,NEG-C017643,O=C(Nc1ccc(F)cc1F)c1ncn(-c2ccc(F)c(F)c2)n1,test,5,1,1,115429
neg,NEG-C017655,O=C(Nc1ccc(N2CCN(c3ccccc3)C2=O)nc1)c1cc(F)cc(F)c1,test,4,1,1,303393
neg,NEG-C017656,O=C(Nc1ccc(N2Cc3ccccc3C2=O)cc1)c1cccnc1,test,8,1,1,274760
neg,NEG-C017659,O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1,test,5,1,1,117533
neg,NEG-C017665,O=C(Nc1ccc(OC(F)(F)F)cc1)C1CCCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)C1,test,4,1,1,348824
neg,NEG-C017668,O=C(Nc1ccc(OC(F)F)cc1F)c1cccc(Nc2ncccn2)c1,test,8,1,1,198974
neg,NEG-C017669,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccc(C(F)(F)F)c1,test,8,1,1,245423
neg,NEG-C017674,O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1C(=O)O,test,5,1,1,274121
neg,NEG-C017675,O=C(Nc1ccc(Oc2ccccc2)cc1)c1ccnc(Cl)c1,test,8,1,1,198790
neg,NEG-C017681,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1,test,8,1,1,40476
neg,NEG-C017687,O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br,test,5,1,1,35692
neg,NEG-C017695,O=C(Nc1ccc2c(=O)c3cccc(Cl)c3oc2c1)c1cccc(F)c1,test,6,1,1,273461
neg,NEG-C017696,O=C(Nc1ccc2c(=O)c3ccccc3oc2c1)c1cccs1,test,5,1,1,198206
neg,NEG-C017697,O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,test,10,1,1,303708
neg,NEG-C017700,O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1)C1CCCCC1,test,5,1,1,355793
neg,NEG-C017707,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,test,5,1,1,528265
neg,NEG-C017708,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(C(F)(F)F)cc1,test,6,1,1,306631
neg,NEG-C017724,O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])o1,test,8,1,1,521450
neg,NEG-C017728,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1,test,6,1,1,493554
neg,NEG-C017731,O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1,test,13,1,2,239533
neg,NEG-C017741,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,test,6,1,1,523161
neg,NEG-C017744,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,test,8,1,1,528786
neg,NEG-C017751,O=C(Nc1cccc(Br)c1)c1ccc(-n2ccnc2)nn1,test,4,1,1,55093
neg,NEG-C017756,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,test,1,1,1,473737
neg,NEG-C017774,O=C(Nc1cccc(Cl)c1)c1oc2ccccc2c1NC(=O)C1CC1,test,5,1,1,239853
neg,NEG-C017798,O=C(Nc1cccc(OC(F)F)c1)c1ccc2nccn2n1,test,8,1,1,55333
neg,NEG-C017808,O=C(Nc1cccc2ncccc12)c1ncn(-c2ccc(Cl)cc2)n1,test,5,1,1,198328
neg,NEG-C017809,O=C(Nc1cccc2nsnc12)C1CCN(S(=O)(=O)N2CCOCC2)CC1,test,8,1,1,146875
neg,NEG-C017810,O=C(Nc1ccccc1)C(O)C(O)C(=O)Nc1ccccc1,test,8,1,1,127554
neg,NEG-C017819,O=C(Nc1ccccc1)Nc1ccc2nc(-c3cscn3)[nH]c2c1,test,5,1,1,158201
neg,NEG-C017820,O=C(Nc1ccccc1)Nc1ccccc1OCC1CCCO1,test,5,1,1,217391
neg,NEG-C017823,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,test,5,1,1,466771
neg,NEG-C017828,O=C(Nc1ccccc1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1,test,5,1,1,273924
neg,NEG-C017830,O=C(Nc1ccccc1)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,test,13,1,1,390638
neg,NEG-C017831,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,test,8,1,1,537066
neg,NEG-C017835,O=C(Nc1ccccc1)c1cn[nH]c1-c1ccccn1,test,5,1,1,84285
neg,NEG-C017847,O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1cccnc1,test,8,1,1,200598
neg,NEG-C017848,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,test,8,1,1,521778
neg,NEG-C017858,O=C(Nc1ccccc1Cl)N1CCn2cnnc2C1,test,5,1,1,23511
neg,NEG-C017860,O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O,test,5,1,1,328672
neg,NEG-C017867,O=C(Nc1ccccc1O)c1cn(C2CCNCC2)nn1,test,8,1,1,69648
neg,NEG-C017868,O=C(Nc1ccccn1)C1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1,test,5,1,1,324250
neg,NEG-C017870,O=C(Nc1cccn2nc(C3CCC3)nc12)c1ccc(C(F)(F)F)s1,test,10,1,1,119078
neg,NEG-C017871,O=C(Nc1cccn2nnnc12)C(Cc1ccccc1)n1cccc1,test,5,1,1,205030
neg,NEG-C017887,O=C(Nc1cccs1)N(Cc1cnc2ccccn12)C1CC1,test,5,1,1,128580
neg,NEG-C017889,O=C(Nc1cccs1)N1CCCC(Oc2cccnn2)C1,test,5,1,1,67070
neg,NEG-C017897,O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl,test,8,1,1,118366
neg,NEG-C017905,O=C(Nc1ccncc1)N1CCCC1c1ccco1,test,5,1,1,63909
neg,NEG-C017910,O=C(Nc1ccncc1)c1ccnn1C1CCCC1,test,8,1,1,66921
neg,NEG-C017913,O=C(Nc1ccncc1F)C1CCCN1c1ncnc2sccc12,test,5,1,1,120875
neg,NEG-C017914,O=C(Nc1ccnn1-c1ccc(F)cc1)NC1CC(C(=O)O)C1,test,5,1,1,90164
neg,NEG-C017916,O=C(Nc1cn[nH]c1-c1ccccc1)c1ccc2[nH]ccc2c1,test,5,1,1,200474
neg,NEG-C017925,O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1,test,5,1,1,200179
neg,NEG-C017928,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,test,8,1,1,512773
neg,NEG-C017936,O=C(Nc1cnc2ccccc2c1)NC1CCCC1,test,5,1,1,458232
neg,NEG-C017944,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,test,3,1,1,463314
neg,NEG-C017955,O=C(Nc1cnn(Cc2ccccc2)c1)C1CCOc2ccccc21,test,8,1,1,279944
neg,NEG-C017960,O=C(Nc1n[nH]c2cc(Br)ccc12)c1cc(-c2cccnc2)n[nH]1,test,5,1,1,116203
neg,NEG-C017961,O=C(Nc1n[nH]c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21,test,5,1,1,157240
neg,NEG-C017965,O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cncc(Br)c1,test,4,1,1,115518
neg,NEG-C017982,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,test,5,1,1,534439
neg,NEG-C017992,O=C(Nc1nc2c(s1)CCCC2)c1nccc(C(F)(F)F)n1,test,5,1,1,36806
neg,NEG-C017993,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCCCC1,test,3,1,1,295293
neg,NEG-C017996,O=C(Nc1nc2c(s1)COCC2)c1ccccc1Br,test,5,1,1,36338
neg,NEG-C018005,O=C(Nc1nc2ccccc2s1)c1ccc2ccccc2c1,test,4,1,1,198457
neg,NEG-C018006,O=C(Nc1nc2ccccc2s1)c1cccc2c1CNCC2,test,5,1,1,162477
neg,NEG-C018007,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,test,8,1,1,460550
neg,NEG-C018009,O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1,test,5,1,1,156332
neg,NEG-C018020,O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2Cl)o1,test,5,1,1,80178
neg,NEG-C018021,O=C(Nc1nccs1)c1ccc(C(=O)c2ccccc2)cc1,test,8,1,1,156875
neg,NEG-C018026,O=C(Nc1nnc(-c2ccccc2)o1)c1ccc2ccccc2c1,test,5,1,1,238975
neg,NEG-C018028,O=C(Nc1nnc(-c2cccnc2)s1)c1ccc(Cl)cc1,test,8,1,1,80613
neg,NEG-C018031,O=C(Nc1nnc(C2CCOC2)s1)c1cccnc1,test,8,1,1,24577
neg,NEG-C018037,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,test,8,1,1,453222
neg,NEG-C018065,O=C(O)/C=C/c1c[nH]c2ccccc12,test,10,1,1,448870
neg,NEG-C018080,O=C(O)/C=C\c1cc2ccoc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,468260
neg,NEG-C018089,O=C(O)C(CNC(=O)N1CCC(C(F)(F)F)CC1)c1ccccc1,test,8,1,1,137266
neg,NEG-C018093,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,test,5,1,1,472375
neg,NEG-C018099,O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1,test,8,1,1,304967
neg,NEG-C018104,O=C(O)C(Cl)Cl,test,3,1,1,404822
neg,NEG-C018112,O=C(O)C(NS(=O)(=O)c1cccs1)c1ccccc1,test,5,1,1,23332
neg,NEG-C018115,O=C(O)C(O)C1CCCCC1,test,8,1,1,436163
neg,NEG-C018120,O=C(O)C(O)Cc1c[nH]c2ccccc12,test,4,1,1,12238
neg,NEG-C018123,O=C(O)C(O)Cc1cccc2ccccc12,test,8,1,1,39026
neg,NEG-C018128,O=C(O)C(O)c1ccc(O)c2ccsc12,test,5,1,1,8707
neg,NEG-C018133,O=C(O)C(O)c1ccccc1,test,4,1,1,438575
neg,NEG-C018144,O=C(O)C1(C(=O)NC2CC2)CCC1,test,5,1,1,442105
neg,NEG-C018157,O=C(O)C1(NC(CO)Cc2ccccc2)CCCC1,test,8,1,1,109371
neg,NEG-C018167,O=C(O)C1(O)CCc2ccccc2C1,test,8,1,1,504281
neg,NEG-C018171,O=C(O)C1(Oc2ccccc2F)CC1,test,5,1,1,9123
neg,NEG-C018180,O=C(O)C1(c2cccc(C(F)(F)F)c2)CC1,test,4,1,1,20727
neg,NEG-C018182,O=C(O)C1(c2cccc(Cl)c2)CCOCC1,test,4,1,1,25158
neg,NEG-C018188,O=C(O)C1(n2nccn2)CC1,test,4,1,1,430123
neg,NEG-C018197,O=C(O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(CO)=CC[C@H]12,test,10,1,1,149865
neg,NEG-C018200,O=C(O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,test,5,1,1,431231
neg,NEG-C018203,O=C(O)C1=C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](O)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C1,test,5,1,1,306010
neg,NEG-C018210,O=C(O)C1=NNC(=O)C1c1ccccc1,test,5,1,1,8350
neg,NEG-C018212,O=C(O)C1C(O)CCN1C(=O)OCc1ccccc1,test,8,1,1,44713
neg,NEG-C018215,O=C(O)C1C2CC1(c1cccc(F)c1)CO2,test,8,1,1,22575
neg,NEG-C018218,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,test,5,1,1,511401
neg,NEG-C018228,O=C(O)C1CC(=O)N(Cc2cccc(F)c2)C1,test,7,1,1,23820
neg,NEG-C018235,O=C(O)C1CC(=O)N(c2cc(F)cc(F)c2)C1,test,8,1,1,20611
neg,NEG-C018240,O=C(O)C1CC(=O)N(c2ccc(F)cc2F)C1,test,8,1,1,20643
neg,NEG-C018243,O=C(O)C1CC(=O)N(c2cccc(Cl)c2)C1,test,8,1,1,10268
neg,NEG-C018266,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1,test,8,1,1,453496
neg,NEG-C018281,O=C(O)C1CCC(NC(=O)C2CCCC2)CC1,test,8,1,1,52423
neg,NEG-C018289,O=C(O)C1CCCCC1C(=O)Nc1ccccc1-c1ccccc1,test,8,1,1,285680
neg,NEG-C018291,O=C(O)C1CCCCC1C(=O)Nc1cnc2ccccc2c1,test,8,1,1,171479
neg,NEG-C018313,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,test,8,1,1,506314
neg,NEG-C018329,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,test,8,1,1,463921
neg,NEG-C018330,O=C(O)C1CCCN(S(=O)(=O)N2CCC(O)(C(F)(F)F)C2)C1,test,8,1,1,17863
neg,NEG-C018347,O=C(O)C1CCCN1C(=O)c1ccncc1,test,5,1,1,13229
neg,NEG-C018353,O=C(O)C1CCCN1c1ncc(C(F)(F)F)cc1Cl,test,5,1,1,10204
neg,NEG-C018357,O=C(O)C1CCCc2ncnn21,test,5,1,1,434272
neg,NEG-C018360,O=C(O)C1CCN(C(=O)C2CC2c2ccc3ccccc3c2)C1,test,8,1,1,250593
neg,NEG-C018362,O=C(O)C1CCN(C(=O)N2CCC(Cc3ccccc3)CC2)CC1,test,5,1,1,268315
neg,NEG-C018366,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1,test,8,1,1,505278
neg,NEG-C018371,O=C(O)C1CCN(C(=O)c2cccc(-n3ccc(C(F)(F)F)n3)c2)C1,test,8,1,1,120525
neg,NEG-C018376,O=C(O)C1CCN(Cc2cnnn2-c2ccccc2F)CC1,test,10,1,1,95860
neg,NEG-C018398,O=C(O)C1CCOC2(CCOCC2)C1,test,3,1,1,5479
neg,NEG-C018406,O=C(O)C1CCc2cc(F)ccc2O1,test,8,1,1,9128
neg,NEG-C018417,O=C(O)C1CN(C(=O)C2CCCCC2)C1,test,8,1,1,18193
neg,NEG-C018448,O=C(O)C1Cc2ccccc2O1,test,5,1,1,445879
neg,NEG-C018459,O=C(O)CC(Cc1ccccc1)C(=O)O,test,5,1,1,13835
neg,NEG-C018467,O=C(O)CC(O)(CC(=O)O)C(=O)O,test,87,1,1,430853
neg,NEG-C018479,O=C(O)CC1=NN(c2cccc(Cl)c2)C(=O)C1,test,5,1,1,20593
neg,NEG-C018491,O=C(O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1,test,6,1,1,375340
neg,NEG-C018500,O=C(O)CC1CCCN(C(=O)CCc2ccccc2C(F)(F)F)C1,test,8,1,1,179095
neg,NEG-C018504,O=C(O)CC1CCCN1C(=O)CCn1cccn1,test,4,1,1,30264
neg,NEG-C018511,O=C(O)CC1CCN(C(=O)C2CCC=CCC2)CC1,test,3,1,1,113196
neg,NEG-C018535,O=C(O)CC1Sc2ccccc2NC1=O,test,5,1,1,9867
neg,NEG-C018539,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,test,5,1,1,457381
neg,NEG-C018547,O=C(O)CCC(=O)Nc1ccc2c(cnn2C(=O)c2ccccc2)c1,test,5,1,1,202142
neg,NEG-C018562,O=C(O)CCC1CCC(=O)N1,test,5,1,1,431458
neg,NEG-C018577,O=C(O)CCC1CCN(S(=O)(=O)N2CCOCC2)C1,test,5,1,1,19082
neg,NEG-C018590,O=C(O)CCCCCCCCCC(=O)O,test,6,1,1,19172
neg,NEG-C018591,O=C(O)CCCCCCCCCCC(=O)O,test,4,1,1,33816
neg,NEG-C018594,O=C(O)CCCCCCCCCCCCCCC(=O)O,test,3,1,1,155344
neg,NEG-C018598,O=C(O)CCCCCCCCCCCO,test,1,1,1,34128
neg,NEG-C018602,O=C(O)CCCCCCC[C@H](O)[C@@H](O)CCCCCCO,test,4,1,1,155402
neg,NEG-C018603,O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1,test,11,1,1,415886
neg,NEG-C018618,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1,test,5,1,1,477808
neg,NEG-C018626,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,test,6,1,1,514109
neg,NEG-C018629,O=C(O)CCN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S,test,3,1,1,156969
neg,NEG-C018632,O=C(O)CCN1CCCS1(=O)=O,test,5,1,1,428734
neg,NEG-C018637,O=C(O)CCNC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,test,5,1,1,265649
neg,NEG-C018638,O=C(O)CCNC(=O)c1cc2c(s1)CCCCC2,test,8,1,1,47701
neg,NEG-C018645,O=C(O)CCNC(=O)c1ccccc1,test,10,1,1,2097
neg,NEG-C018671,O=C(O)CCc1cccc(C(F)(F)F)c1,test,8,1,1,9039
neg,NEG-C018678,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O,test,8,1,1,521881
neg,NEG-C018684,O=C(O)CCc1nc2ccccc2[nH]c1=O,test,8,1,1,10596
neg,NEG-C018692,O=C(O)CCn1cc(Cl)c(C(F)(F)F)n1,test,8,1,1,432747
neg,NEG-C018702,O=C(O)CCn1cnc2ccccc21,test,5,1,1,290
neg,NEG-C018708,O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1,test,4,1,1,456107
neg,NEG-C018716,O=C(O)CN(Cc1ccccn1)S(=O)(=O)c1cccc(Cl)c1,test,8,1,1,58938
neg,NEG-C018731,O=C(O)CN1Cc2ccccc2C1=O,test,5,1,1,9801
neg,NEG-C018736,O=C(O)CNC(=O)C1C(=O)N(C2CCCCC2)C(=O)N(C2CCCCC2)C1=O,test,13,1,1,270405
neg,NEG-C018743,O=C(O)CNC(=O)CN1CCC(c2nc3cc(Cl)ccc3o2)CC1,test,8,1,1,133384
neg,NEG-C018745,O=C(O)CNC(=O)Cc1ccc(NC(=O)C2CCCCO2)cc1,test,8,1,1,143026
neg,NEG-C018752,O=C(O)CNC(=O)Nc1ccccc1F,test,5,1,1,446167
neg,NEG-C018757,O=C(O)CNC(=O)c1c(F)cccc1F,test,5,1,1,444554
neg,NEG-C018768,O=C(O)CNC(=O)c1ccc2c(c1)CCC2,test,8,1,1,25755
neg,NEG-C018776,O=C(O)CNC(=O)c1ccccc1O,test,5,1,1,446651
neg,NEG-C018779,O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O,test,8,1,1,35002
neg,NEG-C018780,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O,test,13,1,1,453303
neg,NEG-C018782,O=C(O)CNS(=O)(=O)C1CN(C(=O)c2ccccc2)C1,test,8,1,1,26863
neg,NEG-C018783,O=C(O)CNS(=O)(=O)c1cc(Cl)ccc1F,test,5,1,1,437818
neg,NEG-C018792,O=C(O)CNc1ccccc1Cl,test,4,1,1,438236
neg,NEG-C018798,O=C(O)COC1CCN(S(=O)(=O)c2cccnc2)CC1,test,8,1,1,29624
neg,NEG-C018810,O=C(O)COc1ccc2c(=O)c3ccccc3oc2c1,test,8,1,1,81681
neg,NEG-C018817,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,test,20,1,1,121042
neg,NEG-C018821,O=C(O)CSCC(=O)NC1CCSC1=O,test,10,1,1,558281
neg,NEG-C018826,O=C(O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1,test,8,1,1,92979
neg,NEG-C018830,O=C(O)CSc1nnc2n(-c3ccccc3)c3ccccc3n12,test,8,1,1,117632
neg,NEG-C018839,O=C(O)C[C@H](C(=O)O)[C@H]1c2c(cc(O)c(O)c2O)C(=O)O[C@@H]1C(=O)O,test,8,1,1,453541
neg,NEG-C018850,O=C(O)C[C@](O)(Cc1ccc(O)cc1)C(=O)O,test,5,1,1,13869
neg,NEG-C018851,O=C(O)Cc1[nH]nc2ccccc12,test,5,1,1,445207
neg,NEG-C018858,O=C(O)Cc1c[nH]c2cnccc12,test,5,1,1,445212
neg,NEG-C018869,O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccsc2)cc1,test,5,1,1,64967
neg,NEG-C018870,O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1,test,5,1,1,302701
neg,NEG-C018874,O=C(O)Cc1ccc(OC(F)(F)F)cc1,test,5,1,1,444602
neg,NEG-C018878,O=C(O)Cc1ccc2nc[nH]c2c1,test,5,1,1,445232
neg,NEG-C018894,O=C(O)Cc1coc(C(F)F)n1,test,5,1,1,429577
neg,NEG-C018896,O=C(O)Cc1csc(-c2ccc(F)c(F)c2)n1,test,5,1,1,19588
neg,NEG-C018910,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2,test,8,1,1,493472
neg,NEG-C018922,O=C(O)Cn1cc(NC(=O)C2CCCCO2)cn1,test,8,1,1,16512
neg,NEG-C018923,O=C(O)Cn1ccc(-c2ccccc2)n1,test,5,1,1,503571
neg,NEG-C018938,O=C(O)Cn1ccnn1,test,3,1,1,424658
neg,NEG-C018941,O=C(O)Cn1cnc2ccc(F)cc2c1=O,test,8,1,1,7093
neg,NEG-C018944,O=C(O)Cn1cncc1-c1ccccc1,test,8,1,1,503514
neg,NEG-C018955,O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1,test,5,1,1,163121
neg,NEG-C018975,O=C(O)[C@@H]1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1,test,5,1,1,175415
neg,NEG-C018976,O=C(O)[C@@H]1CCCN1C(=O)Cc1ccc2c(c1)OCCO2,test,5,1,1,97904
neg,NEG-C018978,O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1,test,5,1,1,66684
neg,NEG-C018979,O=C(O)[C@@H]1CC[C@H](Cn2ccnc2)O1,test,5,1,1,441244
neg,NEG-C018990,O=C(O)[C@@H]1C[C@H]1C(=O)c1ccc(Cl)c(Cl)c1,test,8,1,1,19805
neg,NEG-C018991,O=C(O)[C@@H]1C[C@H]1c1ccc(Cl)cc1,test,2,1,1,8948
neg,NEG-C019017,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,test,39,1,1,428947
neg,NEG-C019022,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F,test,8,1,1,279501
neg,NEG-C019025,O=C(O)[C@H]1CCCCN1C(=O)c1sc2ncccc2c1Cl,test,8,1,1,58868
neg,NEG-C019029,O=C(O)[C@H]1CCCN1S(=O)(=O)c1c(F)cccc1F,test,5,1,1,11347
neg,NEG-C019031,O=C(O)[C@H]1CCO[C@@H]1c1cncc(-c2cccc(Cn3cccn3)c2)c1,test,8,1,1,280204
neg,NEG-C019041,O=C(O)[C@H]1C[C@@H]1C(=O)c1ccc(Cl)c(Cl)c1,test,5,1,1,19800
neg,NEG-C019047,O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O,test,8,1,1,305984
neg,NEG-C019048,O=C(O)[C@H]1O[C@@H](Oc2c(-c3ccccc3)cc(O)c(-c3ccccc3)c2O)[C@H](O)[C@@H](O)[C@@H]1O,test,8,1,1,364219
neg,NEG-C019049,O=C(O)[C@H]1O[C@@H](Oc2c(O)cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc23)[C@H](O)[C@@H](O)[C@@H]1O,test,8,1,1,306034
neg,NEG-C019061,O=C(O)c1[nH]ncc1C(F)(F)F,test,5,1,1,427164
neg,NEG-C019065,O=C(O)c1c(Br)cc(Br)c(O)c1Br,test,1,1,1,432218
neg,NEG-C019070,O=C(O)c1c(C(F)F)nc2n1CCCC2,test,8,1,1,439379
neg,NEG-C019076,O=C(O)c1c(F)cccc1C(F)(F)F,test,5,1,1,436702
neg,NEG-C019088,O=C(O)c1c[nH]c2c([N+](=O)[O-])cccc2c1=O,test,5,1,1,6565
neg,NEG-C019093,O=C(O)c1c[nH]c2cc(Cl)ccc12,test,4,1,1,559438
neg,NEG-C019099,O=C(O)c1c[nH]c2ccccc12,test,5,1,1,444819
neg,NEG-C019105,O=C(O)c1c[nH]cc1-c1cnn(-c2ccccc2)c1,test,8,1,1,56606
neg,NEG-C019114,O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,test,13,1,1,54270
neg,NEG-C019152,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,test,8,1,1,449332
neg,NEG-C019160,O=C(O)c1cc(C2CCCCC2)[nH]n1,test,8,1,1,502892
neg,NEG-C019169,O=C(O)c1cc(Cl)ccc1OC(F)F,test,5,1,1,502228
neg,NEG-C019176,O=C(O)c1cc(F)c[nH]1,test,4,1,1,427251
neg,NEG-C019177,O=C(O)c1cc(F)c[nH]c1=O,test,8,1,1,429462
neg,NEG-C019181,O=C(O)c1cc(F)cc(S(=O)(=O)N2CCOC3CC32)c1,test,8,1,1,24000
neg,NEG-C019182,O=C(O)c1cc(F)cc2[nH]cnc12,test,8,1,1,436942
neg,NEG-C019194,O=C(O)c1cc(N2CCCC2=O)ccc1Cl,test,4,1,1,10300
neg,NEG-C019197,O=C(O)c1cc(N2CCNC2=O)ccc1Cl,test,3,1,1,8859
neg,NEG-C019199,O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O,test,16,1,1,55644
neg,NEG-C019208,O=C(O)c1cc(O)c2c(=O)c3cc(O)ccc3oc2c1,test,5,1,1,80339
neg,NEG-C019222,O=C(O)c1cc(O)cc(OC(F)(F)F)c1,test,8,1,1,436934
neg,NEG-C019228,O=C(O)c1cc(S(=O)(=O)F)cs1,test,5,1,1,427215
neg,NEG-C019238,O=C(O)c1cc(S(=O)(=O)NCC2(c3ccc(F)cc3)CC2)cs1,test,5,1,1,87820
neg,NEG-C019242,O=C(O)c1cc2c(C(F)(F)F)cc(=O)[nH]c2o1,test,8,1,1,443714
neg,NEG-C019244,O=C(O)c1cc2c(Cl)ncnc2s1,test,5,1,1,501353
neg,NEG-C019253,O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccc(O)cc13)OCO2,test,5,1,1,155595
neg,NEG-C019257,O=C(O)c1cc2cc(F)ccc2[nH]1,test,8,1,1,444184
neg,NEG-C019262,O=C(O)c1cc2ccc(F)cc2[nH]1,test,8,1,1,444155
neg,NEG-C019267,O=C(O)c1cc2ccccc2c(=O)[nH]1,test,8,1,1,7331
neg,NEG-C019271,O=C(O)c1cc2ccccc2s1,test,10,1,1,444347
neg,NEG-C019303,O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1,test,6,1,1,328335
neg,NEG-C019307,O=C(O)c1ccc(-c2ncno2)cc1,test,8,1,1,559472
neg,NEG-C019313,O=C(O)c1ccc(-n2cncn2)c(F)c1,test,8,1,1,444106
neg,NEG-C019315,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,test,26,1,1,302958
neg,NEG-C019323,O=C(O)c1ccc(=O)n(-c2cccc(F)c2)c1,test,8,1,1,34699
neg,NEG-C019346,O=C(O)c1ccc(C(F)(F)F)o1,test,8,1,1,429400
neg,NEG-C019358,O=C(O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,test,8,1,1,125316
neg,NEG-C019360,O=C(O)c1ccc(COCC(F)(F)F)s1,test,8,1,1,437879
neg,NEG-C019369,O=C(O)c1ccc(Cl)cc1C(F)(F)F,test,8,1,1,436657
neg,NEG-C019370,O=C(O)c1ccc(Cl)cc1O,test,8,1,1,432386
neg,NEG-C019383,O=C(O)c1ccc(F)cc1OC(F)F,test,8,1,1,436893
neg,NEG-C019386,O=C(O)c1ccc(NC(=O)C2CC2)cc1,test,5,1,1,12031
neg,NEG-C019405,O=C(O)c1ccc(O)cc1,test,5,1,1,432992
neg,NEG-C019412,O=C(O)c1ccc(OCCN2CCOCC2)c(Cl)c1,test,3,1,1,44991
neg,NEG-C019417,O=C(O)c1ccc(S(=O)(=O)C(F)F)cc1,test,5,1,1,437295
neg,NEG-C019421,O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1,test,8,1,1,485287
neg,NEG-C019433,O=C(O)c1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1,test,8,1,1,55501
neg,NEG-C019434,O=C(O)c1ccc2[nH][nH]c(=O)c2c1,test,5,1,1,437646
neg,NEG-C019436,O=C(O)c1ccc2[nH]c(=O)oc2c1,test,8,1,1,437217
neg,NEG-C019438,O=C(O)c1ccc2c(=O)ccoc2c1,test,5,1,1,6580
neg,NEG-C019441,O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O,test,5,1,1,115468
neg,NEG-C019447,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12,test,8,1,1,532262
neg,NEG-C019455,O=C(O)c1ccc2cncn2c1,test,5,1,1,437417
neg,NEG-C019456,O=C(O)c1ccc2cnsc2c1,test,5,1,1,437024
neg,NEG-C019459,O=C(O)c1ccc2nc(C(F)(F)F)[nH]c2c1,test,6,1,1,443872
neg,NEG-C019466,O=C(O)c1ccc2ncccc2c1Cl,test,4,1,1,6305
neg,NEG-C019487,O=C(O)c1cccc(C(=O)NC2CC=CCC2)c1,test,8,1,1,64795
neg,NEG-C019496,O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1,test,4,1,1,401588
neg,NEG-C019504,O=C(O)c1cccc(CNc2ncnc3c2CCC3)c1,test,8,1,1,90439
neg,NEG-C019547,O=C(O)c1cccc2nncn12,test,8,1,1,432505
neg,NEG-C019556,O=C(O)c1ccccc1C(=O)N1CCCC1,test,5,1,1,25810
neg,NEG-C019557,O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1,test,5,1,1,274976
neg,NEG-C019561,O=C(O)c1ccccc1C(=O)Nc1ccccn1,test,5,1,1,450998
neg,NEG-C019564,O=C(O)c1ccccc1C(=O)O[C@@H]1C[C@@H]2C[C@H]1[C@H]1CCC[C@@H]21,test,13,1,1,219842
neg,NEG-C019567,O=C(O)c1ccccc1C(F)(F)F,test,5,1,1,502249
neg,NEG-C019569,O=C(O)c1ccccc1CO,test,4,1,1,438571
neg,NEG-C019578,O=C(O)c1ccccc1Nc1ccccc1,test,5,1,1,37387
neg,NEG-C019594,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,test,13,1,1,453051
neg,NEG-C019608,O=C(O)c1ccnc(NC2CCC2)c1,test,5,1,1,2609
neg,NEG-C019611,O=C(O)c1ccnc(Oc2ccccc2F)c1,test,8,1,1,34686
neg,NEG-C019617,O=C(O)c1ccncc1-c1ccccc1,test,5,1,1,35413
neg,NEG-C019620,O=C(O)c1ccnn1-c1ccccc1,test,5,1,1,8002
neg,NEG-C019628,O=C(O)c1cn(C2CCN(c3cnccn3)C2)nn1,test,4,1,1,447893
neg,NEG-C019629,O=C(O)c1cn(C2CCN(c3nc4ccccc4s3)C2)nn1,test,4,1,1,59735
neg,NEG-C019631,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,test,4,1,1,502442
neg,NEG-C019636,O=C(O)c1cn2cc(Br)cc(C(F)(F)F)c2n1,test,9,1,1,443666
neg,NEG-C019664,O=C(O)c1cnc2ccccc2c1C(F)(F)F,test,8,1,1,504804
neg,NEG-C019666,O=C(O)c1cnc2ccnn2c1C(F)F,test,8,1,1,436782
neg,NEG-C019669,O=C(O)c1cnc2nc[nH]c2c1,test,8,1,1,432497
neg,NEG-C019681,O=C(O)c1cncc(S(=O)(=O)N2CCC(Cc3ccccc3)C2)c1,test,8,1,1,171735
neg,NEG-C019693,O=C(O)c1cnn(-c2ccccc2)c1C(F)F,test,8,1,1,19852
neg,NEG-C019695,O=C(O)c1cnn(-c2ccccc2)n1,test,5,1,1,559699
neg,NEG-C019702,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F,test,8,1,1,503284
neg,NEG-C019704,O=C(O)c1cnn(C2CCCOC2)c1C(F)(F)F,test,5,1,1,1278
neg,NEG-C019710,O=C(O)c1cnnn1-c1cccc(F)c1,test,5,1,1,444114
neg,NEG-C019726,O=C(O)c1conc1C1CC1,test,4,1,1,433341
neg,NEG-C019735,O=C(O)c1csc(NC(=O)c2ccn(C3CCCC3)n2)c1,test,5,1,1,64076
neg,NEG-C019743,O=C(O)c1n[nH]c2ccc(Cl)cc12,test,5,1,1,436748
neg,NEG-C019751,O=C(O)c1ncc2ccccc2c1O,test,4,1,1,7316
neg,NEG-C019757,O=C(O)c1ncnc2sccc12,test,4,1,1,432325
neg,NEG-C019758,O=C(O)c1ncoc1-c1cccc(C(F)(F)F)c1,test,5,1,1,19461
neg,NEG-C019761,O=C(O)c1ncsc1C(F)(F)F,test,5,1,1,427077
neg,NEG-C019763,O=C(O)c1nn(-c2ccc(F)cc2)cc1O,test,8,1,1,7085
neg,NEG-C019772,O=C(O)c1nnn(-c2cc(F)cc(F)c2)c1-c1ccccn1,test,10,1,2,80248
neg,NEG-C019785,O=C(O)c1oc2ccccc2c1CO,test,5,1,1,8646
neg,NEG-C019788,O=C(O)c1occc1-c1ccc(F)cc1,test,5,1,1,19696
neg,NEG-C019793,O=C(O)c1ocnc1C1CC1,test,5,1,1,433328
neg,NEG-C019799,O=C(O)c1sc2c(ccc3ccccc32)c1Br,test,3,1,1,54010
neg,NEG-C019802,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1,test,5,1,1,517880
neg,NEG-C019807,O=C(OC1C(c2c(O)cc(O)c(C(=O)c3ccc(O)cc3)c2O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1,test,8,1,1,384397
neg,NEG-C019817,O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1,test,5,1,1,414829
neg,NEG-C019822,O=C(OC[C@@]1(O)CO[C@@H](O[C@H]2[C@H](Oc3ccc(O)cc3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H]1O)c1ccc(O)cc1,test,5,1,1,549387
neg,NEG-C019823,O=C(OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,test,5,1,1,46315
neg,NEG-C019826,O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1,test,4,1,1,391229
neg,NEG-C019831,O=C(OC[C@H]1O[C@@H](OC(=O)c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O)c1ccc(O)c(O)c1,test,5,1,1,283790
neg,NEG-C019833,O=C(OC[C@H]1O[C@@H](Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@H]1O)c1cc(O)c(O)c(O)c1,test,4,1,1,397853
neg,NEG-C019834,O=C(OC[C@H]1O[C@@H](Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)[C@H](O)[C@@H](O)[C@@H]1O)c1cc(O)c(O)c(O)c1,test,6,1,1,397799
neg,NEG-C019841,O=C(OCc1cccc(O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1(O)C(=O)C2C=CC1C1C=CC(=O)C(O)(C(=O)OCc3cccc(O)c3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C21,test,8,1,1,419552
neg,NEG-C019844,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,test,6,1,1,329701
neg,NEG-C019852,O=C(O[C@@H]1O[C@H](CO)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,test,5,1,1,554950
neg,NEG-C019857,O=C(O[C@H]1[C@@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2[C@@]2(CO)O[C@@H]12)c1ccc(O)c(O)c1,test,8,1,1,341620
neg,NEG-C019876,O=C(c1[nH]ncc1Br)N1CCCC1Cc1cccc(F)c1,test,5,1,1,89002
neg,NEG-C019887,O=C(c1c[nH]cc1Cc1ccccc1)N1CCC(OCCO)CC1,test,4,1,1,263983
neg,NEG-C019891,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,test,8,1,1,516004
neg,NEG-C019893,O=C(c1cc(-c2ccoc2)n[nH]1)N1CC(C2CCOCC2)C1,test,5,1,1,138263
neg,NEG-C019897,O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,test,8,1,1,277190
neg,NEG-C019900,O=C(c1cc(C(F)(F)F)c[nH]c1=O)N(Cc1ccccn1)C1CC1,test,8,1,1,120418
neg,NEG-C019903,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2nc(C(F)(F)F)nc2C1,test,8,1,1,328259
neg,NEG-C019924,O=C(c1cc2nc(-c3ccccc3)cc(=O)n2[nH]1)N1CCN(C(=O)C2CC2)CC1,test,6,1,1,311652
neg,NEG-C019935,O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,test,8,1,1,155786
neg,NEG-C019942,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1,test,30,1,1,310435
neg,NEG-C019949,O=C(c1ccc(O)c(O)c1)c1c(O)cc(O)cc1O,test,5,1,1,36312
neg,NEG-C019962,O=C(c1ccc2c(c1)OCO2)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1,test,4,1,1,309080
neg,NEG-C019967,O=C(c1ccc2n[nH]c(=O)n2c1)N1CCc2cc(F)ccc21,test,5,1,1,82665
neg,NEG-C019968,O=C(c1ccc2n[nH]nc2c1)N1CCCC(n2cc(CO)nn2)C1,test,8,1,1,97635
neg,NEG-C019971,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,test,5,1,1,491497
neg,NEG-C019989,O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O,test,1,1,1,86375
neg,NEG-C020002,O=C(c1ccnc2nc[nH]c12)N1CCc2ccc(F)cc21,test,8,1,1,82649
neg,NEG-C020005,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,test,4,1,1,545909
neg,NEG-C020010,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1,test,5,1,1,482803
neg,NEG-C020011,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1,test,8,1,1,507399
neg,NEG-C020017,O=C(c1cncc(O)c1)N1CCCCC1c1noc(C2CC2)n1,test,8,1,1,135661
neg,NEG-C020020,O=C(c1cncs1)N1CCC(Cc2cn(CCc3ccccc3)nn2)(C(=O)O)CC1,test,8,1,1,316097
neg,NEG-C020023,O=C(c1csc(Nc2ccccc2)n1)N1CCN(c2ccccc2F)CC1,test,7,1,1,279878
neg,NEG-C020024,O=C(c1n[nH]c(=O)[nH]c1=O)N1CCCSCC1,test,5,1,1,441487
neg,NEG-C020031,O=C(c1ncccc1C(F)(F)F)N1CCC(Cc2ncc[nH]2)CC1,test,5,1,1,130308
neg,NEG-C020040,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2ccccc21,test,6,1,1,81395
neg,NEG-C020043,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,test,8,1,1,544784
neg,NEG-C020047,O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1,test,5,1,1,362793
neg,NEG-C020051,O=C1C([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C(O)/C(=C(O)/C=C/c2ccc(O)cc2)C(=O)C1(O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,test,11,1,1,394941
neg,NEG-C020053,O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21,test,5,1,1,116037
neg,NEG-C020054,O=C1C(c2ccccc2)S/C(=N\S(=O)(=O)c2ccc(Cl)cc2)N1c1ccccc1,test,5,1,1,302749
neg,NEG-C020056,O=C1C=C(NNC(=O)c2ccccc2Br)CCC1,test,5,1,1,39094
neg,NEG-C020059,O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1,test,8,1,1,477776
neg,NEG-C020061,O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)C=C1,test,8,1,1,314379
neg,NEG-C020062,O=C1C=CC(O)(/C=C/C(=O)OC[C@H]2O[C@@H](Oc3ccc(O)cc3)[C@H](O)[C@@H](OC(=O)/C=C/C3(O)C=CC(=O)C=C3)[C@@H]2O)C=C1,test,5,1,1,405576
neg,NEG-C020064,O=C1CC(=O)NC(S)=N1,test,7,1,1,500205
neg,NEG-C020069,O=C1CC(C(=O)Nc2cccc3ccccc23)C2(CCCCC2)O1,test,5,1,1,285670
neg,NEG-C020075,O=C1CC(C(=O)O)c2ccc(F)cc2N1,test,5,1,1,7954
neg,NEG-C020076,O=C1CC(CNC(=O)c2cccc(Nc3nccc(C(F)(F)F)n3)c2)CN1,test,6,1,1,163994
neg,NEG-C020083,O=C1CC(O)(c2ccccc2)Oc2ccccc21,test,5,1,1,84550
neg,NEG-C020084,O=C1CC(c2c[nH]c3ccc(F)cc23)C(=O)N1,test,5,1,1,35234
neg,NEG-C020086,O=C1CC(c2ccc(NS(=O)(=O)N3CCC3)cc2)CC(=O)N1,test,8,1,1,69368
neg,NEG-C020088,O=C1CC(c2ccc(O)c(O)c2)Oc2c1ccc(O)c2O,test,8,1,1,84811
neg,NEG-C020097,O=C1CC(c2cccc(Cl)c2)Cc2c1cnn2-c1nc2ccccc2[nH]1,test,5,1,1,274444
neg,NEG-C020105,O=C1CC2Sc3ccccc3N=C2N(Cc2ccccc2)N1,test,1,1,1,162447
neg,NEG-C020113,O=C1CCC(C(=O)O)(c2ccccc2)CN1,test,5,1,1,25823
neg,NEG-C020116,O=C1CCC(N2C(=O)c3ccc(O)cc3C2=O)C(=O)N1,test,8,1,1,36211
neg,NEG-C020118,O=C1CCC(N2C(=O)c3ccccc3C2O)C(=O)N1,test,5,1,1,38677
neg,NEG-C020119,O=C1CCC(N2C(=O)c3ccnc(Cl)c3C2=O)C(=O)N1,test,8,1,1,34549
neg,NEG-C020167,O=C1CCN(C(=O)c2ccc(Br)cc2)c2cnccc2N1,test,5,1,1,83000
neg,NEG-C020187,O=C1CCc2cc(S(=O)(=O)N3CCCC3c3cccnc3)c(F)cc2N1,test,5,1,1,209627
neg,NEG-C020192,O=C1CCc2cc(S(=O)(=O)Nc3ccc(OC(F)(F)F)cc3)cc3c2N1CCC3,test,6,1,1,243157
neg,NEG-C020205,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,test,5,1,1,458772
neg,NEG-C020206,O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,test,5,1,1,55715
neg,NEG-C020222,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,test,5,1,1,469017
neg,NEG-C020224,O=C1COc2ccc(C(=O)N3CCCCC3)cc2N1,test,5,1,1,66511
neg,NEG-C020231,O=C1CSC2(C(=O)Nc3ccccc32)N1c1cccc(F)c1,test,8,1,1,116542
neg,NEG-C020237,O=C1C[C@@H](c2cc(O)c(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2)Oc2cc(O)cc(O)c21,test,5,1,1,314637
neg,NEG-C020274,O=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)=C1O,test,5,1,1,115706
neg,NEG-C020280,O=C1NC(=O)C2(CCCN(C(=O)C3CCC(F)(F)CC3)C2)N1,test,8,1,1,73033
neg,NEG-C020291,O=C1NC(=S)SC1Cc1ccc(C(F)(F)F)cc1,test,6,1,1,19995
neg,NEG-C020305,O=C1NCCCN(C(=O)Cc2csc3nccn23)C1Cc1ccccc1,test,5,1,1,254072
neg,NEG-C020314,O=C1NCc2c(NC(=O)N3CCCC4(CCCCC4)CC3)cccc21,test,6,1,1,297776
neg,NEG-C020335,O=C1Nc2ccc(I)cc2/C1=C/c1cc(Br)c(O)c(Br)c1,test,8,1,1,115397
neg,NEG-C020341,O=C1Nc2ccc3ncsc3c2/C1=C/c1cnc[nH]1,test,5,1,1,54385
neg,NEG-C020344,O=C1Nc2ccccc2C1C1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)CCC4)C2)CC1,test,6,1,1,392677
neg,NEG-C020354,O=C1OC(CSc2nc3ncc(Br)cc3[nH]2)CC12CC2,test,8,1,1,37638
neg,NEG-C020367,O=C1OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O,test,4,1,1,413580
neg,NEG-C020374,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,test,7,1,1,557393
neg,NEG-C020396,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)cc2)[C@H]1O,test,8,1,1,84768
neg,NEG-C020401,O=C1c2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2OC1(O)Cc1ccc(O)cc1,test,5,1,1,314484
neg,NEG-C020405,O=C1c2cc(CO)cc(O)c2C(=O)c2c1cc(O)c(Cl)c2O,test,6,1,1,115599
neg,NEG-C020412,O=C1c2ccccc2-c2n[nH]c3cccc1c23,test,6,1,1,80294
neg,NEG-C020417,O=C1c2ccccc2C(=O)c2c1cc(O)c(CO)c2O,test,5,1,1,81557
neg,NEG-C020421,O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O,test,5,1,1,455768
neg,NEG-C020429,O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,test,3,1,1,428912
neg,NEG-C020434,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,5,1,1,238215
neg,NEG-C020435,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,test,10,1,1,407829
neg,NEG-C020442,O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12,test,5,1,1,238768
neg,NEG-C020448,O=Cc1cc(O)ccc1O,test,5,1,1,432962
neg,NEG-C020449,O=Cc1ccc(NC(/C=C/C=C/CO)CC(=O)O)cc1,test,1,1,1,97882
neg,NEG-C020452,O=Cc1ccc(O)cc1O,test,8,1,1,432967
neg,NEG-C020453,O=Cc1cccc(O)c1,test,5,1,1,432957
neg,NEG-C020457,O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12,test,8,1,1,116019
neg,NEG-C020465,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,test,5,1,1,525474
neg,NEG-C020470,O=S(=O)(CCC1CCCOC1)N1CCCC(c2ccn[nH]2)C1,test,5,1,1,114348
neg,NEG-C020471,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,test,5,1,1,515385
neg,NEG-C020480,O=S(=O)(Cc1cc(F)ccc1F)Nc1ccn2nccc2c1,test,8,1,1,56363
neg,NEG-C020485,O=S(=O)(Cc1ccc(F)cc1)NCC1(c2cccs2)CC1,test,5,1,1,93137
neg,NEG-C020491,O=S(=O)(Cc1ccccc1Cl)NCC1(N2CCSCC2)CCOCC1,test,5,1,1,194048
neg,NEG-C020493,O=S(=O)(NC1(c2cccs2)CCOCC1)c1ccc(C(F)(F)F)cc1,test,4,1,1,462117
neg,NEG-C020496,O=S(=O)(NC1CCC(F)(F)CC1)c1cnn(-c2ccccc2)c1,test,8,1,1,95439
neg,NEG-C020503,O=S(=O)(NC1CCCN(c2ccncc2Cl)C1)C1CC1,test,1,1,1,48311
neg,NEG-C020505,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1,test,5,1,1,457125
neg,NEG-C020507,O=S(=O)(NC1CCNC12CCC2)c1ccnn1CC1CCC1,test,8,1,1,113836
neg,NEG-C020510,O=S(=O)(NC1CN(C2CCOCC2)C1)c1cccc(C(F)(F)F)c1,test,8,1,1,102308
neg,NEG-C020513,O=S(=O)(NCC(O)(c1ccco1)C1CC1)c1ccc(OC(F)(F)F)cc1,test,8,1,1,126377
neg,NEG-C020516,O=S(=O)(NCC(O)C1CCCCC1)c1ccccc1Cl,test,5,1,1,510988
neg,NEG-C020521,O=S(=O)(NCC1(O)CCCC1)c1ccc2ccccc2c1,test,8,1,1,140718
neg,NEG-C020555,O=S(=O)(NCc1ccco1)c1ccc(-c2cc(C(F)(F)F)on2)o1,test,8,1,1,54844
neg,NEG-C020557,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,test,8,1,1,532401
neg,NEG-C020572,O=S(=O)(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cccc(C2CC2)c1,test,8,1,1,228536
neg,NEG-C020577,O=S(=O)(Nc1cc(-c2cccnc2)[nH]n1)c1cccc(-c2ccccc2)c1,test,8,1,1,275743
neg,NEG-C020578,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc(F)cc1F,test,8,1,1,54246
neg,NEG-C020580,O=S(=O)(Nc1cc(Cl)cc(Cl)c1)N1CCCCCC1,test,6,1,1,28830
neg,NEG-C020581,O=S(=O)(Nc1cc(O)c(Cl)cc1Cl)N1CCOCC1,test,8,1,1,502760
neg,NEG-C020582,O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1cccs1,test,6,1,1,119685
neg,NEG-C020591,O=S(=O)(Nc1ccc(F)c(F)c1)c1cccnc1Cl,test,8,1,1,19557
neg,NEG-C020594,O=S(=O)(Nc1ccc(Oc2cccnc2)cc1)c1ccc2c(c1)CNCC2,test,4,1,1,280361
neg,NEG-C020595,O=S(=O)(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccc2ccccc2c1,test,4,1,1,337697
neg,NEG-C020605,O=S(=O)(Nc1cccc(C2OCC(COc3ccc(Cl)cc3)O2)c1)c1ccccc1,test,8,1,1,331160
neg,NEG-C020625,O=S(=O)(Nc1cnn(C2CCOCC2)c1)c1cccc(Cl)c1,test,7,1,1,65285
neg,NEG-C020632,O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(F)cc1,test,5,1,1,40145
neg,NEG-C020633,O=S(=O)(Nc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccccc1,test,16,1,1,54563
neg,NEG-C020636,O=S(=O)(Nc1nccs1)c1cnc(Cl)c(Br)c1,test,8,1,1,436740
neg,NEG-C020641,O=S(=O)(O)CCNC(CO)(CO)CO,test,5,1,1,429367
neg,NEG-C020648,O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1,test,9,1,1,202785
neg,NEG-C020653,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,test,5,1,1,477589
neg,NEG-C020657,O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1,test,3,1,1,509532
neg,NEG-C020662,O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,test,8,1,1,156762
neg,NEG-C020665,O=S1(=O)CCC(CNc2ncnc3[nH]ncc23)CC1,test,8,1,1,16607
neg,NEG-C020667,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1,test,5,1,1,284510
neg,NEG-C020670,O=S1(=O)N=C(CN2CCN(CC3CC3)CC2)Nc2ccccc21,test,5,1,1,149186
neg,NEG-C020677,O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl,test,8,1,1,53966
neg,NEG-C020684,O=[N+]([O-])c1ccc(Nc2ccccc2-c2ccccc2)c2nonc12,test,8,1,1,198519
neg,NEG-C020692,O=c1[nH]c(=O)c2[nH]cnc2[nH]1,test,5,1,1,427382
neg,NEG-C020693,O=c1[nH]c(=O)c2nccnc2[nH]1,test,4,1,1,500965
neg,NEG-C020700,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br,test,5,1,1,559065
neg,NEG-C020703,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F,test,10,1,1,440019
neg,NEG-C020705,O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1O,test,5,1,1,441405
neg,NEG-C020711,O=c1[nH]c(CS(=O)(=O)c2ccc(Cl)cc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3,test,8,1,1,348843
neg,NEG-C020729,O=c1[nH]c2cc(Cl)ccc2o1,test,13,1,1,432262
neg,NEG-C020732,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccccc4OC(F)F)CC3)cc2[nH]1,test,5,1,1,209318
neg,NEG-C020733,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1,test,8,1,1,513407
neg,NEG-C020735,O=c1[nH]c2ccc(S(=O)(=O)N3Cc4cnn(-c5ccccc5)c4C3)cc2[nH]1,test,8,1,1,202464
neg,NEG-C020736,O=c1[nH]c2ccc(S(=O)(=O)NCc3nc(C4CCCO4)n[nH]3)cc2[nH]1,test,8,1,1,67554
neg,NEG-C020740,O=c1[nH]c2ccccc2c(=O)n1CCN1CCc2ccccc2C1,test,4,1,1,249033
neg,NEG-C020746,O=c1[nH]c2ccccc2n1CCCSc1cccc2cccnc12,test,3,1,1,243841
neg,NEG-C020751,O=c1[nH]cc([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,test,3,1,1,441395
neg,NEG-C020765,O=c1c(-c2ccc(O)c(O)c2)coc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,test,8,1,1,309290
neg,NEG-C020771,O=c1c(-c2ccc(O)cc2)coc2c([C@@H]3O[C@H](CO[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)ccc12,test,8,1,1,551155
neg,NEG-C020775,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,test,16,1,1,81371
neg,NEG-C020777,O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2cc(O)cc(O)c12,test,8,1,1,309321
neg,NEG-C020778,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,test,8,1,1,460644
neg,NEG-C020783,O=c1c(Cl)c(Cl)cnn1-c1cc(Nc2c(F)cccc2F)ncn1,test,7,1,1,80095
neg,NEG-C020785,O=c1c(N=Nc2ccc(Cl)c([N+](=O)[O-])c2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,test,5,1,1,361470
neg,NEG-C020789,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,test,5,1,1,81857
neg,NEG-C020791,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,test,8,1,1,309687
neg,NEG-C020792,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,test,18,1,1,81852
neg,NEG-C020807,O=c1c(OC2OC(CO)C(O)C(O)C2O[C@H]2OC[C@](O)(CO)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,test,5,1,1,495875
neg,NEG-C020826,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,test,4,1,1,413017
neg,NEG-C020832,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,test,5,1,1,486387
neg,NEG-C020834,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,test,8,1,1,394179
neg,NEG-C020835,O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,test,8,1,1,394004
neg,NEG-C020846,O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12,test,10,1,1,247651
neg,NEG-C020848,O=c1c2cc(O)ccc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,test,5,1,1,247628
neg,NEG-C020856,O=c1c2ccccc2[nH]c2ccccc12,test,8,1,1,55010
neg,NEG-C020866,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,test,5,1,1,486446
neg,NEG-C020872,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,test,14,1,1,81759
neg,NEG-C020898,O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12,test,8,1,1,81343
neg,NEG-C020906,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)c(O)c12,test,3,1,1,410864
neg,NEG-C020907,O=c1cc(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)oc2cc(O)cc(O)c12,test,5,1,1,309424
neg,NEG-C020909,O=c1cc(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,test,4,1,1,199305
neg,NEG-C020910,O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1,test,5,1,1,81390
neg,NEG-C020923,O=c1cc(-c2ccccc2)oc2cc(O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c12,test,8,1,1,393392
neg,NEG-C020925,O=c1cc(C(F)(F)F)[nH]c(SCc2ccc(Cl)cc2)n1,test,5,1,1,34526
neg,NEG-C020926,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,test,6,1,1,559133
neg,NEG-C020929,O=c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)[nH]1,test,10,1,1,95354
neg,NEG-C020933,O=c1cc(CSCc2ccc(Cl)cc2Cl)[nH]c(=O)[nH]1,test,5,1,1,448906
neg,NEG-C020935,O=c1cc(CSc2nc3ccccc3o2)[nH]c(=S)[nH]1,test,4,1,1,35359
neg,NEG-C020940,O=c1cc(N2CCOC(c3ccccc3)C2)nc[nH]1,test,5,1,1,63937
neg,NEG-C020944,O=c1cc(O)c2ccc(O)cc2o1,test,5,1,1,559582
neg,NEG-C020955,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,test,8,1,1,458081
neg,NEG-C020960,O=c1ccc2ccc(O)c(O)c2o1,test,13,1,1,559548
neg,NEG-C020966,O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,test,1,1,1,441435
neg,NEG-C020968,O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1,test,5,1,1,441420
neg,NEG-C020971,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1,test,5,1,1,460333
neg,NEG-C020987,O=c1nc([C@@H]2CCCN2)[nH]c2c1oc1ccc(Cl)cc12,test,4,1,1,57222
neg,NEG-C020999,O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,test,4,1,1,80090
neg,NEG-C021006,O=c1oc2cc(O)ccc2s1,test,8,1,1,432358
neg,NEG-C021011,OB(O)c1ccc(Br)nc1,test,4,1,1,557157
neg,NEG-C021018,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,test,5,1,1,451094
neg,NEG-C021024,OC(c1ncc[nH]1)C1CCN(c2cnc(-c3ccccc3)cn2)CC1,test,5,1,1,256809
neg,NEG-C021030,OC1C(O)C(O)C(O)C(O)C1O,test,3,1,1,428909
neg,NEG-C021034,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,test,10,1,1,447347
neg,NEG-C021038,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,test,8,1,1,428854
neg,NEG-C021045,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1,test,12,1,1,472553
neg,NEG-C021046,OCCCc1nc(O)c2ccccc2n1,test,5,1,1,13097
neg,NEG-C021051,OCCNc1nc2ccccc2n1Cc1cccc(Cl)c1,test,5,1,1,125434
neg,NEG-C021053,OCCc1ccc(O)cc1O,test,5,1,1,501561
neg,NEG-C021064,OC[C@@H](O)[C@@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@@H](O)CO,test,14,1,1,34070
neg,NEG-C021071,OC[C@@]1(O)CO[C@H](OC[C@H]2O[C@@H](OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O,test,6,1,1,553899
neg,NEG-C021077,OC[C@H]1O[C@@H](OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,test,5,1,1,382067
neg,NEG-C021080,OC[C@H]1O[C@@H](OCCc2ccccc2)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@@H]1O,test,5,1,1,271619
neg,NEG-C021081,OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,test,2,1,1,33774
neg,NEG-C021085,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,test,5,1,1,33500
neg,NEG-C021089,OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)cc2)[C@H](O)C3)[C@H](O)[C@@H](O)[C@@H]1O,test,5,1,1,319001
neg,NEG-C021092,OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3O)c2)[C@H](O)[C@@H](O)[C@@H]1O,test,9,1,2,496267
neg,NEG-C021094,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,test,8,1,1,479579
neg,NEG-C021098,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O,test,5,1,1,97486
neg,NEG-C021101,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(OC[C@@]4(OC[C@@]5(OC[C@@]6(OC[C@@]7(O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)O[C@H](CO)[C@@H](O)[C@@H]7O)O[C@H](CO)[C@@H](O)[C@@H]6O)O[C@H](CO)[C@@H](O)[C@@H]5O)O[C@H](CO)[C@@H](O)[C@@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,test,3,1,1,424357
neg,NEG-C021113,OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,test,5,1,1,238158
neg,NEG-C021114,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,test,7,1,1,33536
neg,NEG-C021118,OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O,test,21,1,1,371698
neg,NEG-C021124,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1ccnc2ccccc12,test,5,1,1,218282
neg,NEG-C021127,O[C@H]1CCCC[C@@H]1Nc1ccnc(-c2ccccc2)n1,test,5,1,1,137623
neg,NEG-C021129,Oc1c(C(c2ccc(Br)s2)N2CCCCCC2)sc2ncnn12,test,5,1,1,94912
neg,NEG-C021137,Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,test,6,1,1,500923
neg,NEG-C021146,Oc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](O)C2,test,5,1,1,88850
neg,NEG-C021147,Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3[C@@H]2[C@H]1O)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C4,test,5,1,1,405176
neg,NEG-C021159,Oc1cc(O)cc(/C=C/c2c(O)cccc2O)c1,test,8,1,1,58449
neg,NEG-C021164,Oc1cc(O)cc(CCCCCCCCCCCCc2cc(O)cc(O)c2)c1,test,5,1,1,372215
neg,NEG-C021167,Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2,test,5,1,1,254839
neg,NEG-C021168,Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2,test,8,1,1,122178
neg,NEG-C021169,Oc1ccc(-c2cc(OC3CCCC3)c3ccccc3n2)cc1O,test,8,1,1,280797
neg,NEG-C021184,Oc1ccc(Cl)cc1O,test,6,1,1,557557
neg,NEG-C021194,S=C(NCC1CCCO1)Nc1ccc(Cl)c(Cl)c1,test,8,1,1,26212
neg,NEG-C021196,S=C(NCCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1,test,6,1,1,46390
neg,NEG-C021202,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,test,8,1,1,527837
neg,NEG-C021203,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,test,8,1,1,506673
neg,NEG-C021212,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,test,8,1,1,506686
neg,NEG-C021223,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,test,5,1,1,527180
neg,NEG-C021239,c1ccc(-c2nccn2CCCNc2ncnc3ncccc23)cc1,test,16,1,2,247374
neg,NEG-C021250,c1ccc(Cn2c3ccccc3n3c(Nc4ccccc4)nnc23)cc1,test,4,1,1,304408
neg,NEG-C021260,c1ccc2[nH]c(CSc3nnnn3C3CCCCC3)nc2c1,test,8,1,1,101410
neg,NEG-C021267,c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1,test,5,1,1,308869
neg,NEG-C021272,c1ccc2c(c1)OCC(c1nn3c(Cn4nnc5ccccc54)nnc3s1)O2,test,5,1,1,199429
neg,NEG-C021275,c1ccc2c(c1)nc1[nH]nc(SCCSc3n[nH]c4nc5ccccc5n34)n12,test,5,1,1,201053
neg,NEG-C021291,c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1,test,5,1,1,323535