polarity,compound_id,canonical_isomeric_smiles,split,n_spectra,n_frozen_queries,n_raw_smiles_variants,first_msnlib_csv_data_row
pos,POS-C000001,Brc1c(NC2=NCCN2)ccc2nccnc12,train,28,0,1,10075
pos,POS-C000002,Brc1c[nH]c(-c2nnc3n2CCCC3)c1,train,5,0,1,1073
pos,POS-C000003,Brc1cc(-c2ccccc2)c(CN2CCOCC2)s1,train,5,0,1,91870
pos,POS-C000004,Brc1cc(-c2ccccn2)nc(-c2ccccn2)c1,train,10,0,1,80858
pos,POS-C000005,Brc1cc(CN2CCOCC2)c(-c2ccccc2)s1,train,8,0,1,91862
pos,POS-C000007,Brc1cc2c(cc1[C@@H]1Nc3ccccc3[C@@H]3C=CC[C@@H]31)OCO2,train,8,0,1,240831
pos,POS-C000009,Brc1ccc(-c2cc(N3CCCNCC3)n[nH]2)cc1,train,8,0,1,67856
pos,POS-C000010,Brc1ccc(-c2ccc(CNCC3CCCO3)o2)cc1,train,5,0,1,133129
pos,POS-C000012,Brc1ccc(-c2cn3c(ccc4ccccc43)n2)cc1,train,5,0,1,465461
pos,POS-C000013,Brc1ccc(-c2cn3c(n2)sc2ccccc23)cc1,train,6,0,1,115541
pos,POS-C000014,Brc1ccc(-c2cn3c4ccccc4nc3n2CCCN2CCOCC2)cc1,train,8,0,1,335241
pos,POS-C000016,Brc1ccc(-c2nc(-c3ccc4nncn4c3)no2)cc1,train,6,0,1,80153
pos,POS-C000017,Brc1ccc(-c2nc3n(n2)Cc2ccccc2-3)cc1,train,5,0,1,80863
pos,POS-C000018,Brc1ccc(-c2nn3c(C4CC4)nnc3s2)cc1,train,5,0,1,34927
pos,POS-C000019,Brc1ccc(-c2nnc(Nc3ccccc3)s2)cc1,train,5,0,1,55088
pos,POS-C000020,Brc1ccc(-c2nnc3sc(CNCCc4ccccc4)cn23)cc1,train,8,0,1,242429
pos,POS-C000021,Brc1ccc(C2C=C(c3cccs3)Nc3nncn32)cc1,train,5,0,1,82045
pos,POS-C000022,Brc1ccc(CCCCn2ccnc2)cc1,train,10,0,1,42741
pos,POS-C000024,Brc1ccc(CN2CC(Oc3ccncc3)C2)s1,train,9,0,1,39183
pos,POS-C000025,Brc1ccc(CN2CCCC(COc3ncccn3)C2)s1,train,8,0,1,458594
pos,POS-C000027,Brc1ccc(CNCc2nc3ccccc3[nH]2)cc1,train,8,0,1,456377
pos,POS-C000028,Brc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1,train,8,0,1,56985
pos,POS-C000032,Brc1ccc(NCc2cccc3ccccc23)nc1,train,8,0,1,118259
pos,POS-C000033,Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,train,8,0,1,455887
pos,POS-C000034,Brc1ccc(Nc2nc(-c3ccccc3)cs2)nc1,train,4,0,1,55083
pos,POS-C000036,Brc1ccc(OCc2nnc3sc(C4COc5ccccc5O4)nn23)cc1,train,8,0,1,198629
pos,POS-C000038,Brc1ccc(SCc2cn3ccccc3n2)cc1,train,8,0,1,453295
pos,POS-C000040,Brc1ccc([C@H]2CN3CCSC3=N2)cc1,train,8,0,1,11083
pos,POS-C000041,Brc1ccc2c(c1)C1OCCC1C(c1cccs1)N2,train,5,0,1,86702
pos,POS-C000042,Brc1ccc2c(c1)CCC1(CCNCC1)O2,train,10,0,2,44786
pos,POS-C000044,Brc1ccc2nc(N3CCC(COc4cnccn4)CC3)ncc2c1,train,5,0,1,208602
pos,POS-C000045,Brc1ccc2nc(NCC3CCCO3)ncc2c1,train,5,0,1,40925
pos,POS-C000046,Brc1ccc2nc(NCCN3CCOCC3)ncc2c1,train,5,0,1,67910
pos,POS-C000047,Brc1ccc2ncnc(N3CC(Cn4ccnc4)C3)c2c1,train,8,0,1,512612
pos,POS-C000048,Brc1ccc2ncnc(N3CCN(C4CCC4)CC3)c2c1,train,8,0,1,136530
pos,POS-C000050,Brc1ccc2ncnc(NCc3ncccn3)c2c1,train,8,0,1,35710
pos,POS-C000052,Brc1cccc(-c2noc(Cn3ccnc3)n2)c1,train,5,0,1,34902
pos,POS-C000053,Brc1cccc(C2(CNC(c3cccnc3)c3ncc[nH]3)CC2)c1,train,8,0,1,248011
pos,POS-C000056,Brc1cccc(CNc2ccnc(C3CC3)n2)c1,train,16,0,2,60024
pos,POS-C000057,Brc1ccccc1-c1nnc2sc(-c3ccco3)nn12,train,5,0,1,53995
pos,POS-C000059,Brc1ccccc1Cc1nnn(Cc2noc(-c3ccccc3)n2)n1,train,5,0,1,157163
pos,POS-C000063,Brc1cnc(NC2CCN(C3CCOCC3)C2)nc1,train,8,0,1,49815
pos,POS-C000064,Brc1cnc(NC2CN(c3ccccn3)C2)nc1,train,8,0,1,23375
pos,POS-C000066,Brc1cnc(NCCN2CCOCC2)c2ncccc12,train,5,0,1,67872
pos,POS-C000069,Brc1cnc(OC2CCN(C3CCSC3)CC2)nc1,train,8,0,1,48269
pos,POS-C000070,Brc1cnc(OCC2CCCN(Cc3ccc4c(c3)OCCO4)C2)nc1,train,8,0,1,257889
pos,POS-C000071,Brc1cnc(OCC2CCCNC2)nc1,train,5,0,1,4180
pos,POS-C000072,Brc1cncc(-c2nn3c(-c4ccco4)nnc3s2)c1,train,10,0,1,34232
pos,POS-C000073,Brc1cncc(-c2nnc3sc(-c4cccs4)nn23)c1,train,1,0,1,34242
pos,POS-C000074,Brc1cncc(-c2nnc3sc(Cc4cccc5ccccc45)nn23)c1,train,5,0,1,238608
pos,POS-C000076,Brc1cnccc1OC1CCN(Cc2ccccn2)C1,train,5,0,1,91816
pos,POS-C000079,Brc1cnn(C2CC3CCC(C2)N3Cc2cocn2)c1,train,5,0,1,67915
pos,POS-C000080,Brc1cnn(C2CC3CCC(C2)N3c2ncccn2)c1,train,8,0,1,454286
pos,POS-C000084,Brc1cnn(CC2CN(Cc3ccccn3)C2)c1,train,5,0,1,42779
pos,POS-C000085,Brc1cnn(CC2CN(Cc3cccnc3)C2)c1,train,8,0,1,42784
pos,POS-C000088,Brc1cnn(CC2CN(c3ncnc4c3CCCC4)C2)c1,train,8,0,1,98082
pos,POS-C000089,Brc1sc(CNCC2CCOC2)c2c1OCCO2,train,5,0,1,450414
pos,POS-C000090,C#CC(C)(C)N1CN=C(SC)NC1,train,16,0,1,442745
pos,POS-C000092,C#CC(F)(F)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(-c4c(C)cc(C)cc4C)cc3)C[C@@]21C,train,5,0,1,555431
pos,POS-C000093,C#CC1(C)OC(=O)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc21,train,5,0,1,202712
pos,POS-C000094,C#CC1CCN(S(=O)(=O)c2ccc(C)cc2)C(=O)O1,train,5,0,1,40831
pos,POS-C000095,C#CC1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)c2cccc(C)c21,train,5,0,1,202717
pos,POS-C000096,C#CC1OC(=O)N(S(=O)(=O)c2ccc(C)cc2)c2ccccc21,train,5,0,1,158347
pos,POS-C000097,C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,train,13,0,1,352944
pos,POS-C000098,C#CCCCCC(=O)N(C)CC1CCc2nc(C(F)(F)F)cn2C1,train,8,0,1,186097
pos,POS-C000099,C#CCCOc1ccc(C(=O)Nc2c(C(N)=O)n[nH]c2C(C)C)cc1,train,8,0,1,218988
pos,POS-C000100,C#CCN(C)CCCOc1ccc(Cl)cc1Cl,train,8,0,1,451590
pos,POS-C000101,C#CCN(C)Cc1ccc(O)c2ncccc12,train,5,0,1,61443
pos,POS-C000102,C#CCN(C)Cc1ccccc1,train,18,0,1,447961
pos,POS-C000103,C#CCN(C)c1c(C#N)cnn1-c1nn2c(c1Cl)CCCC2,train,5,0,1,89580
pos,POS-C000104,C#CCN(Cc1cc2c(=O)nc(C)[nH]c2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1,train,5,0,1,383559
pos,POS-C000105,C#CCN1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1,train,5,0,1,394367
pos,POS-C000106,C#CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21,train,5,0,1,331155
pos,POS-C000108,C#CCNC(=O)c1cccc(-c2noc(C3CC(=O)N(C)C3c3ccc(F)cc3)n2)c1,train,5,0,1,348553
pos,POS-C000109,C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccsc2)cc1,train,8,0,1,392562
pos,POS-C000110,C#CCN[C@@H]1CCc2ccccc21,train,10,0,1,25374
pos,POS-C000111,C#CCN[C@H]1CCc2ccccc21,train,5,0,1,25384
pos,POS-C000112,C#CCNc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C,train,16,0,2,354687
pos,POS-C000113,C#CCNc1nc(NCCNC(=O)CCl)nc(N(C)CCCCc2ccccc2)n1,train,8,0,1,323915
pos,POS-C000115,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,8,0,1,395385
pos,POS-C000118,C#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC,train,5,0,1,528675
pos,POS-C000119,C#CCOc1ccc(-c2nc3ccccc3s2)cc1OCC,train,8,0,1,202623
pos,POS-C000120,C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,train,13,0,1,486597
pos,POS-C000121,C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C,train,8,0,1,353384
pos,POS-C000122,C#CCOc1ccccc1/C=N/NC(=O)C(O)c1ccccc1,train,5,0,1,204211
pos,POS-C000126,C#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(F)nc32)C[C@@H]1O,train,5,0,1,23749
pos,POS-C000127,C#C[C@]1(O)C=C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,train,7,0,1,322475
pos,POS-C000129,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21CC,train,13,0,1,319049
pos,POS-C000132,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C,train,16,0,1,342628
pos,POS-C000133,C#C[C@]1(OC(=O)CCCCCC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,train,11,0,1,497153
pos,POS-C000135,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,train,13,0,1,343777
pos,POS-C000136,C#Cc1cc(F)c(NC(=O)C(=O)N2CC=C(c3c[nH]c4ncccc34)CC2)c(F)c1,train,5,0,1,328234
pos,POS-C000137,C#Cc1ccc(C(=O)N2CCC3(NC(=O)C(CCCC)C(C)C)CCCC23)nc1,train,8,0,1,371780
pos,POS-C000138,C#Cc1ccc(C[C@H](N)C(=O)O)cc1,train,10,0,1,447862
pos,POS-C000139,C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)N4C[C@H]5CCN(C)[C@H]5C4)cc23)c1,train,5,0,1,377528
pos,POS-C000141,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCO)cc23)c1,train,14,0,1,311319
pos,POS-C000142,C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,train,31,0,1,336306
pos,POS-C000144,C#Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,train,5,0,1,504454
pos,POS-C000145,C(#CCN1CCN(c2ccccc2)CC1)COC1CCNCC1,train,5,0,1,536311
pos,POS-C000146,C(#CCSc1nnn(-c2ccccc2)n1)CSc1nnn(-c2ccccc2)n1,train,5,0,1,201063
pos,POS-C000147,C(#CCn1c2ccccc2c2ccccc21)CN1CCOCC1,train,8,0,1,282122
pos,POS-C000151,C(=C/c1ccccc1)\CN1CCN(C(c2ccccc2)c2ccccc2)CC1,train,13,0,1,386208
pos,POS-C000153,C(=N/Nc1cc(N2CCCC2)nc(N2CCCC2)n1)\c1c[nH]c2ccccc12,train,8,0,1,320820
pos,POS-C000154,C(=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1)\c1ccccn1,train,8,0,1,189243
pos,POS-C000155,C(=N/Nc1ncnc2sc3c(c12)CCCC3)\c1cccs1,train,8,0,1,88634
pos,POS-C000156,C(=N/c1nc2ccccc2n1Cc1ccccc1)\c1cccs1,train,8,0,1,240466
pos,POS-C000159,C/C(=C(/CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N,train,16,0,1,196039
pos,POS-C000160,C/C(=C(/CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,train,8,0,1,262628
pos,POS-C000161,C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,train,13,0,1,411687
pos,POS-C000162,C/C(=C(\CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,train,8,0,1,385481
pos,POS-C000163,C/C(=C(\CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,train,5,0,1,262618
pos,POS-C000164,C/C(=C/C(=O)c1ccc(Cl)cc1)Nc1cccc(O)c1,train,13,0,1,120287
pos,POS-C000165,C/C(=C/C=C\C=C\Cc1cnco1)[C@@H](O)C(C)(C)C(N)=O,train,5,0,1,148304
pos,POS-C000166,C/C(=C/CC[C@]1(CO)CC[C@]2(C)[C@H](CC[C@@H]3[C@@]4(C)CC[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H]4CC[C@]32C)[C@H]1O)CO,train,8,0,1,424341
pos,POS-C000167,C/C(=C/COc1c2occc2cc2ccc(=O)oc12)CO,train,5,0,1,122100
pos,POS-C000168,C/C(=C1/C(=O)Nc2ccc(NC(N)=O)cc21)c1ccc[nH]1,train,5,0,1,456637
pos,POS-C000169,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,train,5,0,1,407082
pos,POS-C000170,C/C(=C\C(=O)C[C@]12C(=O)O[C@]3(C)CC[C@H]1C[C@H]23)C(N)=O,train,5,0,1,104836
pos,POS-C000172,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,8,0,1,496563
pos,POS-C000174,C/C(=C\CCC(C)CCO)C(=O)OC1(C)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21,train,5,0,1,389757
pos,POS-C000175,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,5,0,1,389770
pos,POS-C000176,C/C(=C\CCC(C)CCO)C(=O)O[C@@H]1[C@@H](O)[C@H](OC2OC=C(C(=O)O)C3CCC(C)(O)C23)O[C@H](CO)[C@H]1O,train,5,0,1,389780
pos,POS-C000177,C/C(=C\CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CO,train,8,0,1,514650
pos,POS-C000180,C/C(=C\Cc1c(O)cc(C)c(C=O)c1O)CC[C@@]1(C)[C@H](C)CCC(=O)[C@@H]1C,train,8,0,1,360351
pos,POS-C000182,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)N1,train,16,0,1,396826
pos,POS-C000183,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@]2(C)CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,train,8,0,1,396668
pos,POS-C000184,C/C(=N\N(c1ccccc1)c1ccccc1)c1ccc(N)cc1,train,8,0,1,279936
pos,POS-C000185,C/C(=N\N1C(=O)CN(Cc2ccccc2)C1c1ccc(C)cc1)c1ccccc1,train,8,0,1,376611
pos,POS-C000186,C/C(=N\N1CCN(C)CC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O,train,5,0,1,213022
pos,POS-C000187,C/C(=N\N1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1,train,8,0,1,494858
pos,POS-C000188,C/C(=N\N1CCN(Cc2cccc3ccccc23)CC1)c1ccco1,train,8,0,1,315573
pos,POS-C000189,C/C(=N\NC(=O)C(C)Nc1cccc(Cl)c1)c1ccccc1,train,5,0,1,170161
pos,POS-C000191,C/C(=N\NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccc(C)o1,train,8,0,1,308634
pos,POS-C000192,C/C(=N\NC(=O)C(c1ccccc1)c1ccccc1)c1ccccn1,train,8,0,1,306905
pos,POS-C000194,C/C(=N\NC(=O)C1CC12CCC2)c1ccc(Br)cc1,train,13,0,1,94805
pos,POS-C000196,C/C(=N\NC(=O)C1CC1c1ccccc1)c1ccccc1Cl,train,5,0,1,205672
pos,POS-C000197,C/C(=N\NC(=O)CCC(=O)Nc1ccccc1)c1ccc(C)cc1,train,5,0,1,256114
pos,POS-C000198,C/C(=N\NC(=O)CCC(=O)Nc1ccccc1Cl)c1ccco1,train,5,0,1,125725
pos,POS-C000199,C/C(=N\NC(=O)CCCC(=O)N/N=C(\C)c1cccnc1)c1cccnc1,train,5,0,1,534994
pos,POS-C000201,C/C(=N\NC(=O)CN1CCN(c2ccc(F)cc2)CC1)c1ccco1,train,8,0,1,220672
pos,POS-C000202,C/C(=N\NC(=O)CNC(=O)c1ccc2c(c1)OCO2)c1ccco1,train,8,0,1,124509
pos,POS-C000203,C/C(=N\NC(=O)CNc1cccc(Cl)c1C)c1cccs1,train,5,0,1,92178
pos,POS-C000204,C/C(=N\NC(=O)COc1ccc(C)cc1)c1ccc2c(c1)CCC2,train,8,0,1,287040
pos,POS-C000205,C/C(=N\NC(=O)COc1ccccc1Cl)c1ccc(NC(=O)c2cccc(F)c2)cc1,train,5,0,1,348342
pos,POS-C000206,C/C(=N\NC(=O)Cc1cccc2ccccc12)C1CC2CCC1C2,train,5,0,1,317358
pos,POS-C000207,C/C(=N\NC(=O)Cc1cccs1)c1ccc(-n2ccnc2)cc1,train,8,0,1,165532
pos,POS-C000209,C/C(=N\NC(=O)Cn1nc2ccccc2n1)c1ccc(F)cc1,train,10,0,1,120765
pos,POS-C000211,C/C(=N\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C(=O)O)s1,train,5,0,1,202203
pos,POS-C000212,C/C(=N\NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(NS(C)(=O)=O)cc1,train,8,0,1,283481
pos,POS-C000213,C/C(=N\NC(=O)c1c(Br)c(C)nn1C)c1cccc(NC(=O)C2CCC2)c1,train,8,0,1,257910
pos,POS-C000214,C/C(=N\NC(=O)c1cc(-c2ccc(C)o2)[nH]n1)c1ccc(Br)cc1,train,8,0,1,160996
pos,POS-C000217,C/C(=N\NC(=O)c1cc(C)[nH]n1)c1ccc(Br)s1,train,5,0,1,504146
pos,POS-C000219,C/C(=N\NC(=O)c1ccc(Br)o1)c1ccc(C)o1,train,5,0,1,449010
pos,POS-C000221,C/C(=N\NC(=O)c1ccc(Cl)cc1)c1ccc2[nH]ccc2c1,train,5,0,1,465758
pos,POS-C000223,C/C(=N\NC(=O)c1cccc(C)c1)c1c(O)cc(C)oc1=O,train,10,0,1,127549
pos,POS-C000226,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1cc(Cl)ccc1O,train,5,0,1,288842
pos,POS-C000227,C/C(=N\NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O,train,5,0,1,251350
pos,POS-C000228,C/C(=N\NC(=O)c1cccc2ccccc12)c1ccc(Cl)s1,train,5,0,1,157470
pos,POS-C000229,C/C(=N\NC(=O)c1ccccc1C)c1ccc(N2CCCCC2)cc1,train,8,0,1,319835
pos,POS-C000230,C/C(=N\NC(=O)c1cccnc1)c1ccc(N2CCOCC2)cc1,train,5,0,1,218830
pos,POS-C000232,C/C(=N\NC(=O)c1ccco1)c1ccc(Br)s1,train,5,0,1,20369
pos,POS-C000233,C/C(=N\NC(=O)c1cccs1)c1cc(Cl)ccc1Cl,train,5,0,1,450980
pos,POS-C000234,C/C(=N\NC(=O)c1cccs1)c1cccc(NC(=O)C2CC2)c1,train,8,0,1,167441
pos,POS-C000235,C/C(=N\NC(=O)c1ccn(C)n1)c1ccc(NC(=O)C2CCC2)cc1,train,5,0,1,474983
pos,POS-C000237,C/C(=N\NC(=O)c1ccoc1C)c1ccc(Br)s1,train,5,0,1,22128
pos,POS-C000238,C/C(=N\NC(=O)c1ccoc1C)c1ccccc1OCC(N)=O,train,5,0,1,131277
pos,POS-C000239,C/C(=N\NC(=O)c1nn(C)c(C)c1Br)c1ccc(NC(=O)C2CCCC2)cc1,train,5,0,1,483686
pos,POS-C000241,C/C(=N\NC(=O)c1sc2ccccc2c1Cl)c1ccco1,train,8,0,1,82296
pos,POS-C000242,C/C(=N\NC(=S)N1CCC1)c1ccccn1,train,5,0,1,448155
pos,POS-C000243,C/C(=N\NC(=S)NCCc1ccccc1)c1cccs1,train,8,0,1,97196
pos,POS-C000244,C/C(=N\NC1=NC(=O)C(CC(=O)O)S1)c1ccc(Cl)cc1,train,5,0,1,507090
pos,POS-C000245,C/C(=N\NC1=NC(=O)CS1)c1ccc(Br)cc1,train,5,0,1,503453
pos,POS-C000247,C/C(=N\NS(=O)(=O)c1ccccc1)c1c(O)cc(C)oc1=O,train,5,0,1,61809
pos,POS-C000249,C/C(=N\Nc1nc2c(s1)CCCC2)c1ccc(Cl)cc1,train,10,0,2,92231
pos,POS-C000250,C/C(=N\n1c(C)cc(C)c(C#N)c1=O)c1ccc(Br)cc1,train,5,0,1,119731
pos,POS-C000251,C/C(=N\n1c(C)cc(C)c(C#N)c1=O)c1ccc2ccccc2c1,train,5,0,1,276610
pos,POS-C000252,C/C(CC(=O)N1CCOCC1)=N\NC(=O)c1ccc(Cl)cc1,train,5,0,1,98400
pos,POS-C000253,C/C(CC(=O)NC1CCCCCC1)=N\NC(=O)c1cnccn1,train,5,0,1,151526
pos,POS-C000254,C/C(CC(=O)NCc1ccc(Cl)cc1)=N\NC(=O)c1cccc(I)c1,train,5,0,1,205636
pos,POS-C000255,C/C(CC(=O)NCc1ccco1)=N\NC(=O)COc1ccc(C)cc1Br,train,5,0,1,215897
pos,POS-C000256,C/C(CC(=O)Nc1ccc(F)cc1)=N\NC(=O)c1ccccc1C,train,5,0,1,209538
pos,POS-C000259,C/C(CC(=O)Nc1ccccc1C)=N\NC(=O)Cc1csc(N)n1,train,5,0,1,140170
pos,POS-C000260,C/C(CC(C)C)=N\NC1=NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1,train,8,0,1,220461
pos,POS-C000261,C/C1=C/CCC2=CC(OC2=O)C(C)(C)C=CC1=O,train,8,0,1,458921
pos,POS-C000262,C/C1=C/CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@H](CN(C)C)[C@@H]2CC1,train,23,0,1,196844
pos,POS-C000263,C/C1=C/C[C@@H](/C(C)=C/c2csc(C)n2)OC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC1,train,9,0,1,396646
pos,POS-C000264,C/C1=C\CC(C)(C)/C=C/C(=O)/C(C)=C/CC1,train,5,0,1,111574
pos,POS-C000265,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,8,0,1,544192
pos,POS-C000266,C/C1=C\CC[C@H](C)C(=O)C[C@@H](C(C)C)C(=O)C1,train,5,0,1,114087
pos,POS-C000267,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,train,8,0,1,544200
pos,POS-C000270,C/C=C(/C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12,train,5,0,1,542333
pos,POS-C000271,C/C=C(/C)C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1,train,8,0,1,254590
pos,POS-C000274,C/C=C(/C)C(=O)OC1Cc2c(ccc3ccc(=O)oc23)OC1(C)C,train,8,0,1,254613
pos,POS-C000275,C/C=C(/C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O,train,5,0,1,534171
pos,POS-C000277,C/C=C(/C)C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(=O)/C(C)=C/CO)[C@H]1C(C)C,train,5,0,1,299856
pos,POS-C000278,C/C=C(/C)C(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C,train,5,0,1,254650
pos,POS-C000279,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,8,0,1,426167
pos,POS-C000280,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,train,8,0,1,426183
pos,POS-C000281,C/C=C(/C)C(=O)O[C@H]1c2cc3c(c4c2[C@@]2(CO4)C(=O)C(OC)=C(OC)C=C2C[C@@H](C)[C@H]1C)OCO3,train,4,0,1,394243
pos,POS-C000282,C/C=C(/C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2,train,5,0,1,400395
pos,POS-C000284,C/C=C(\C)C(=O)OC(COc1c2occc2c(OC)c2ccc(=O)oc12)C(C)(C)O,train,5,0,1,338846
pos,POS-C000285,C/C=C(\C)C(=O)OC1C(C)C2(O)C3C=C(C)C(=O)C3CC(CO)=CC2C2C(C)(C)C12OC(C)=O,train,5,0,1,396104
pos,POS-C000286,C/C=C(\C)C(=O)OC1CC2C(C)(C)OC(=O)CC(OC(C)=O)C2(C)C2CC(OC(=O)C(C)C)C3(C)C(c4ccoc4)CC4OC43C12C,train,8,0,1,555682
pos,POS-C000287,C/C=C(\C)C(=O)OC1C[C@@]2(COC(C)=O)O[C@H]2/C=C\[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C12,train,5,0,1,369094
pos,POS-C000291,C/C=C(\C)C(=O)O[C@H]1C=C(CO)C(=O)[C@H](OC(C)=O)[C@H]1C(C)C,train,5,0,1,193984
pos,POS-C000292,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,8,0,1,426131
pos,POS-C000294,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,train,8,0,1,426175
pos,POS-C000295,C/C=C(\C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2,train,8,0,1,400408
pos,POS-C000296,C/C=C(\C)C(O)C(C)/C=C(C)/C=C/C/C(C)=C/Cc1nc(OC)c(OC)c(O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)c1C,train,8,0,1,409907
pos,POS-C000297,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,8,0,1,382265
pos,POS-C000298,C/C=C(\C)c1cc(OC)c(C)c2c1Oc1c(CO)c(O)cc(/C(C)=C/C(=O)O)c1C(=O)O2,train,5,0,1,366023
pos,POS-C000299,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,4,0,1,371339
pos,POS-C000300,C/C=C/C(=O)N(CC)c1ccccc1C,train,13,0,1,47609
pos,POS-C000301,C/C=C/C(=O)c1c(OC)cc2cc(OC)cc(OC)c2c1OC,train,8,0,1,219898
pos,POS-C000302,C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,train,5,0,1,214081
pos,POS-C000303,C/C=C/C1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)cc(OC)cc1O)C2,train,8,0,1,338796
pos,POS-C000304,C/C=C/C1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(O)cc1OC)C(O)C2,train,5,0,1,338791
pos,POS-C000305,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,8,0,1,338833
pos,POS-C000306,C/C=C/C1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3OC)C(=O)C2=CO1,train,5,0,1,332191
pos,POS-C000308,C/C=C/C=C/C(=O)N1CC[C@]23c4ccccc4N[C@H]4N(C)c5cccc6c5[C@]42CCN([C@H]6C2OC2(C)C)[C@H]13,train,8,0,1,554380
pos,POS-C000309,C/C=C/C=C/C(CC(=O)O)Nc1ccc(C=O)cc1,train,5,0,1,97815
pos,POS-C000310,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,5,0,1,400018
pos,POS-C000312,C/C=C/C=C/C=C/C(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C,train,8,0,1,346737
pos,POS-C000315,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=CN1CC(=O)O,train,5,0,1,378718
pos,POS-C000316,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,train,8,0,1,394440
pos,POS-C000317,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,8,0,1,421759
pos,POS-C000319,C/C=C/CCC1Cc2cc(O)c(CCCC)c(O)c2C(=O)O1,train,2,0,1,232609
pos,POS-C000322,C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H]([C@@H](C)O)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,train,2,0,1,428188
pos,POS-C000323,C/C=C/[C@@H](CC(=O)N(C)OC)O[Si](C(C)C)(C(C)C)C(C)C,train,5,0,1,197979
pos,POS-C000324,C/C=C/c1cc(O)c(C(=O)C(=O)CC)c(=O)o1,train,8,0,1,505480
pos,POS-C000325,C/C=C/c1cc(OC)c2c(c1)C(C)C(c1cc(OC)c3c(c1)OCO3)O2,train,5,0,1,314725
pos,POS-C000326,C/C=C/c1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC,train,8,0,1,538567
pos,POS-C000327,C/C=C/n1cnc2c(N)ncnc21,train,5,0,1,438816
pos,POS-C000330,C/C=C1/CN2CC[C@]34C(=Nc5ccc(OC)cc53)C2C[C@@H]1C4(CO)C(=O)OC,train,8,0,1,545780
pos,POS-C000333,C/C=C1/CN2[C@H]3Cc4c([nH]c5ccccc45)[C@]2(O)C[C@@H]1[C@@]3(CO)C(=O)OC,train,5,0,1,317834
pos,POS-C000335,C/C=C1/C[N+](C)([O-])C2Cc3c([nH]c4ccccc34)C(=O)CC1C2C(=O)OC,train,8,0,1,317788
pos,POS-C000336,C/C=C1/[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,train,5,0,1,99024
pos,POS-C000338,C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,train,5,0,1,99014
pos,POS-C000339,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,8,0,1,412703
pos,POS-C000340,C/C=C\n1cnc2c(N)ncnc21,train,8,0,1,438808
pos,POS-C000341,C1=C(c2ccc(-c3ccccc3)cc2)N2CCCCN=C2S1,train,4,0,1,246789
pos,POS-C000342,C1=C(c2ccccc2)Sc2nnc(-c3ccccc3)n2NC1,train,8,0,1,465968
pos,POS-C000343,C1=C/COCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC/1,train,13,0,1,399195
pos,POS-C000345,C1=CCC(c2cccnc2)NC1,train,5,0,1,2567
pos,POS-C000347,C1=Cc2ccccc2C(=C2CCN(CCCCc3nn[nH]n3)CC2)c2ccccc21,train,8,0,1,378323
pos,POS-C000349,C1=Nn2c(nnc2-c2ccncc2)SC(c2ccccc2)=C1,train,16,0,1,116715
pos,POS-C000350,C1CC(c2nsc(N3CC(N4CCOCC4)C3)n2)CCO1,train,8,0,1,78095
pos,POS-C000351,C1CC2COC(c3noc(C4CC45CCOC5)n3)CN2C1,train,8,0,1,108594
pos,POS-C000352,C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,train,8,0,1,273244
pos,POS-C000353,C1CCC(N=C(NC2CCCCC2)N2CCOCC2)CC1,train,8,0,1,197792
pos,POS-C000355,C1CCCN(c2nc3nonc3nc2N2CCCCCC2)CC1,train,5,0,1,521289
pos,POS-C000356,C1CCN(Cc2n[nH]c3c2COCC3)C(CN2CCOCC2)C1,train,8,0,1,197192
pos,POS-C000357,C1CCN(c2nc(N3CCCCC3)nc(N3CCOCC3)n2)CC1,train,9,0,1,197335
pos,POS-C000358,C1CCN2CC3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,train,6,0,1,114682
pos,POS-C000359,C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1,train,16,0,1,114666
pos,POS-C000360,C1CN(c2nc(N3CCOCC3)nc(N3CCOCC3)n2)CCN1,train,5,0,1,515240
pos,POS-C000362,C1COC(NC(C2CC2)C2CC2)=N1,train,10,0,1,5161
pos,POS-C000363,C1Cc2[nH]nc(-c3nn[nH]n3)c2C1,train,5,0,1,433990
pos,POS-C000364,C=C(/C=C/C(CCC(=O)O)C(C)C)CCC(C)=O,train,5,0,1,114122
pos,POS-C000365,C=C(C(=O)O)C1CCC(C)C2CCC(=O)OC2(C)C1,train,5,0,1,111828
pos,POS-C000367,C=C(C(=O)O)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1,train,8,0,1,459779
pos,POS-C000368,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,4,0,1,553588
pos,POS-C000370,C=C(C)/C=C/C/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12,train,8,0,1,309755
pos,POS-C000371,C=C(C)C(=O)Cc1c(OC)ccc2ccc(=O)oc12,train,8,0,1,88787
pos,POS-C000373,C=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1,train,8,0,1,247247
pos,POS-C000377,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,5,0,1,415643
pos,POS-C000378,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,8,0,1,555703
pos,POS-C000379,C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12,train,5,0,1,467256
pos,POS-C000380,C=C(C)C(O)Cc1c(O)cc(O)c2c(=O)c(CC=C(C)C)c(-c3ccc(O)cc3O)oc12,train,8,0,1,377963
pos,POS-C000381,C=C(C)C(O)Cc1c(OC)ccc2ccc(=O)oc12,train,5,0,1,94713
pos,POS-C000382,C=C(C)C1CCC(C)C12CC(O)C1(C)OC1C2OC(=O)C(N)CCC(=O)O,train,5,0,1,301788
pos,POS-C000384,C=C(C)C1OC1c1c(OC)ccc2ccc(=O)oc12,train,5,0,1,88777
pos,POS-C000385,C=C(C)CCNC(=O)C1CC(c2ccccc2)=NO1,train,5,0,1,99055
pos,POS-C000386,C=C(C)CNc1ccc(C(C)C(=O)O)cc1,train,5,0,1,452253
pos,POS-C000387,C=C(C)COCCNC(=O)CCc1c[nH]c2ccccc12,train,5,0,1,186509
pos,POS-C000388,C=C(C)COc1ccc(-c2nc(N)ncc2Oc2ccccc2OCC)c(O)c1,train,8,0,1,336387
pos,POS-C000390,C=C(C)Cc1c(C)nn(CCC(=O)N[C@H](CO)C(C)C)c1C,train,8,0,1,197423
pos,POS-C000393,C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1,train,8,0,1,111566
pos,POS-C000394,C=C(C)[C@@H]1CC[C@](C)(O)[C@@H]([N+]2([O-])CCOCC2)C1,train,8,0,1,79689
pos,POS-C000395,C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,train,5,0,1,420205
pos,POS-C000396,C=C(C)[C@@H]1CC[C@]2(C(=O)OCC(N)(CO)CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,train,8,0,1,416809
pos,POS-C000397,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](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[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@]43C)[C@@H]12,train,8,0,1,500474
pos,POS-C000399,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](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[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)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,train,8,0,1,500722
pos,POS-C000400,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,8,0,1,423945
pos,POS-C000401,C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1,train,5,0,1,351745
pos,POS-C000402,C=C(C)[C@H](C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,train,8,0,1,487175
pos,POS-C000405,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O,train,7,0,1,387659
pos,POS-C000406,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O,train,8,0,1,394976
pos,POS-C000407,C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2C(O)Oc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,train,5,0,1,351740
pos,POS-C000409,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,8,0,1,417259
pos,POS-C000412,C=C(CCC1=C(C)[C@H]2[C@H](CC3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)C4[C@H](O)C[C@@]32C)O1)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,413462
pos,POS-C000413,C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O,train,8,0,1,346835
pos,POS-C000414,C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](COC(=O)C(=C)CCO)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O,train,5,0,1,396528
pos,POS-C000415,C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](COC(=O)C(=C)CCO[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)C1O,train,5,0,1,413478
pos,POS-C000417,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,5,0,1,404284
pos,POS-C000418,C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,train,5,0,1,480907
pos,POS-C000419,C=C(C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)C(C)C,train,10,0,1,401252
pos,POS-C000421,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,train,5,0,1,405514
pos,POS-C000424,C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2OC(C)=O,train,5,0,1,345638
pos,POS-C000425,C=C1C(=O)OC2C=C(C)C3=CC(=O)C(C)(CC(OC(=O)/C(C)=C/COC(C)=O)C12)O3,train,8,0,1,338856
pos,POS-C000426,C=C1C(=O)OC2CC(C)=C(C(C)CCCO)C(O)C12,train,5,0,1,111800
pos,POS-C000428,C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)[C@@H](OC(C)=O)C12,train,5,0,1,548187
pos,POS-C000430,C=C1C(=O)O[C@@H]2CC(C)=C([C@@H](C)CCCOC(C)=O)[C@@H](O)[C@H]12,train,8,0,1,193971
pos,POS-C000431,C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC(=O)[C@H](O)[C@@]3(C)C[C@H]12,train,8,0,1,101631
pos,POS-C000432,C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,train,5,0,1,459848
pos,POS-C000433,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,8,0,1,297494
pos,POS-C000434,C=C1C(=O)O[C@@H]2[C@H]1CCC(C)=C1CCC(=O)O[C@]12C,train,5,0,1,101644
pos,POS-C000435,C=C1C(=O)O[C@@]23[C@H]1CC[C@@H](C)[C@@H]2CC[C@@]1(C)O[C@@H]31,train,5,0,1,459756
pos,POS-C000436,C=C1C(=O)O[C@H]2C1[C@H](OC(=O)/C(=C/CO)COC(=O)/C(C)=C/CO)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@@H]12,train,5,0,1,380506
pos,POS-C000437,C=C1C(=O)O[C@H]2C=C(C)[C@@H](OC(C)=O)C/C=C(\C)C[C@@H](OC(=O)/C(=C/C)COC(=O)/C(=C/C)CO)[C@@H]12,train,5,0,1,395514
pos,POS-C000439,C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2OC3=O,train,5,0,1,297420
pos,POS-C000440,C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)/C=C/c3ccc(O)cc3)C12,train,5,0,1,379254
pos,POS-C000441,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,5,0,1,497919
pos,POS-C000443,C=C1C2(C)CC3C(C)(O)C4=CC(=O)OC(C)(C)C4=CCC3(C)C13C(=O)OC(C)C3(O)C2=O,train,5,0,1,380491
pos,POS-C000444,C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O,train,5,0,1,550600
pos,POS-C000445,C=C1C2=C(C(=O)N1OC)[C@H](O)[C@](C)(O)[C@H](CCCCC)O2,train,5,0,1,113352
pos,POS-C000447,C=C1C2CCC3(C4C[C@H]5C6(CCC[C@@]5(C)CN(CC)C46)[C@H]3[C@H]2O)[C@@H]1O,train,7,0,1,346549
pos,POS-C000448,C=C1CC(C)(C(=O)Nc2ccc3cc(Br)cnc3n2)C1,train,8,0,1,86529
pos,POS-C000451,C=C1CCC(OC(C)=O)C2(C)CC3OC(=O)C(C)=C3CC12,train,8,0,1,189277
pos,POS-C000452,C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O[C@@H]6OC[C@H](OC(=O)C(O)C(C)CC)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C4CCC3(C)C1C2C,train,8,0,1,422192
pos,POS-C000453,C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,train,8,0,1,491384
pos,POS-C000456,C=C1CCN([C@H](C)[C@](O)(Cn2cncn2)c2ccc(F)cc2F)CC1,train,13,0,1,223632
pos,POS-C000457,C=C1CC[C@@H]2C(C)(C)[C@@H](O)CC[C@@]2(C)[C@H]1COc1ccc2ccc(=O)oc2c1,train,8,0,1,370740
pos,POS-C000458,C=C1CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@H]1COc1ccc2ccc(=O)oc2c1,train,5,0,1,370730
pos,POS-C000459,C=C1CC[C@@H]2[C@@](C)(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)CC[C@@]2(C)[C@@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,554554
pos,POS-C000460,C=C1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,train,5,0,1,418411
pos,POS-C000462,C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)CC[C@H](O)C[C@@H]3CO)CC[C@]12C,train,8,0,1,302253
pos,POS-C000463,C=C1CC[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(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[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@]43C)[C@@H]2C1,train,4,0,1,426530
pos,POS-C000464,C=C1COC(c2c(OC)ccc3ccc(=O)oc23)C1OC(=O)CC(C)C,train,5,0,1,288414
pos,POS-C000465,C=C1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)C=CC(=O)C=C12,train,8,0,1,293956
pos,POS-C000466,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,train,5,0,1,418521
pos,POS-C000467,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](C)[C@H](O)[C@@H](O)[C@H]1O)C3,train,5,0,1,418481
pos,POS-C000468,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,train,5,0,1,418516
pos,POS-C000470,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]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](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,train,8,0,1,556791
pos,POS-C000471,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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[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](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,train,8,0,1,426302
pos,POS-C000472,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]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[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](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,train,4,0,1,426312
pos,POS-C000473,C=C1Cc2c(Cl)cc3[nH]c4c5c3c2[C@@]2(O)[C@@H]1C[C@@H]2C(C)(C)O[C@H]5C1CC[C@@]2(O)[C@@]35O[C@@H]3[C@H]3OC(C)(C)[C@H]3O[C@H]5CC[C@]2(C)[C@@]41C,train,5,0,1,417254
pos,POS-C000474,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,8,0,1,401482
pos,POS-C000478,C=C1[C@@H]2CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)C[C@]13O[C@H]1CC(=O)C(C)(C)[C@H](CC(=O)OC)[C@]12C,train,5,0,1,395491
pos,POS-C000481,C=C1[C@H]2C[C@@]3([C@@H]1O)[C@@H](CC2=O)[C@]12[C@@H]4C[C@H]3[C@H]1N(CC)C[C@]4(C)CC[C@@H]2O,train,8,0,1,346044
pos,POS-C000482,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,train,21,0,1,332412
pos,POS-C000484,C=C=CC(=O)c1ccccc1C#Cc1ccc(OC)cc1,train,5,0,1,532530
pos,POS-C000485,C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C,train,8,0,1,391925
pos,POS-C000486,C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,train,7,0,1,392799
pos,POS-C000487,C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1,train,8,0,1,349561
pos,POS-C000488,C=CC(=O)N1CCC([C@@H]2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,train,13,0,1,392807
pos,POS-C000489,C=CC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1,train,13,0,1,384579
pos,POS-C000490,C=CC(=O)N1CCCC(NC(=O)OC(C)(C)C)C1,train,5,0,1,52793
pos,POS-C000492,C=CC(=O)N1CCC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1,train,8,0,1,384744
pos,POS-C000493,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1,train,8,0,1,366625
pos,POS-C000495,C=CC(=O)N1CCC[C@@H](n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1,train,6,0,1,406131
pos,POS-C000498,C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1,train,5,0,1,95050
pos,POS-C000500,C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1,train,17,0,1,553726
pos,POS-C000504,C=CC(=O)N1CC[C@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1,train,13,0,1,334775
pos,POS-C000506,C=CC(=O)N1C[C@H](Nc2ncnc3[nH]ccc23)CC[C@@H]1C,train,8,0,1,103678
pos,POS-C000507,C=CC(=O)N[C@H]1C=C(C)c2c(-c3cnc4ccccc4c3)c3c(N)ncnc3n2C1,train,8,0,1,349445
pos,POS-C000508,C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1,train,8,0,1,365114
pos,POS-C000509,C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C,train,5,0,1,401728
pos,POS-C000510,C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F,train,8,0,1,332605
pos,POS-C000511,C=CC(=O)Nc1cc(NC(=O)c2cnn(-c3ccccc3F)c2)ccc1F,train,5,0,1,239248
pos,POS-C000513,C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,train,18,0,1,410926
pos,POS-C000516,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,train,44,0,1,553096
pos,POS-C000517,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC,train,8,0,1,394359
pos,POS-C000518,C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,train,35,0,2,406434
pos,POS-C000519,C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1,train,12,0,1,406334
pos,POS-C000520,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1,train,10,0,1,392179
pos,POS-C000521,C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,train,10,0,1,366115
pos,POS-C000522,C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCN1CCOCC1,train,5,0,1,402292
pos,POS-C000523,C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)cc1,train,24,0,1,399666
pos,POS-C000526,C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1,train,5,0,1,555423
pos,POS-C000527,C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,train,5,0,1,361727
pos,POS-C000529,C=CC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCN)c1,train,8,0,1,187559
pos,POS-C000530,C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc23)c1,train,4,0,1,402222
pos,POS-C000531,C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1,train,5,0,1,398872
pos,POS-C000532,C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1,train,8,0,1,383569
pos,POS-C000533,C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,train,4,0,1,387115
pos,POS-C000534,C=CC(=O)Nc1cccc(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)c1,train,4,0,1,370429
pos,POS-C000536,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CN(CCF)C4)cc3OC)ncc2C(F)(F)F)c1,train,18,0,1,385692
pos,POS-C000537,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1,train,7,0,1,333852
pos,POS-C000538,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1,train,5,0,1,383608
pos,POS-C000539,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1,train,8,0,1,385029
pos,POS-C000540,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1,train,3,0,1,495720
pos,POS-C000543,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,train,5,0,1,377989
pos,POS-C000544,C=CC(C)(C)C1(CC2NC(=O)C3CCCN3C2=O)C(=O)Nc2cc3c(cc21)C=CC(C)(C)O3,train,8,0,1,387910
pos,POS-C000545,C=CC(C)(C)C12C=C(O)C(=O)N3/C(=C\c4cnc[nH]4)C(=O)NC31N(OC)c1ccccc12,train,8,0,1,352830
pos,POS-C000546,C=CC(C)(C)C12C=C(OC)C(=O)N3C(C(C)C)C(=O)NC31N(OC)c1ccccc12,train,8,0,1,358825
pos,POS-C000547,C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12,train,8,0,1,554393
pos,POS-C000548,C=CC(C)(C)C12CC3C(=O)NC(Cc4cnc[nH]4)C(=O)N3C1Nc1ccccc12,train,8,0,1,340000
pos,POS-C000550,C=CC(C)(C)[C@@]12C[C@H]3C(=O)N/C(=C\c4cnc[nH]4)C(=O)N3[C@@H]1Nc1ccccc12,train,8,0,1,336564
pos,POS-C000552,C=CC(C)(C)c1[nH]c2cc3c(cc2c1CC1NC(=O)C2=CCCN2C1=O)C=CC(C)(C)O3,train,5,0,1,386800
pos,POS-C000553,C=CC(C)(C)c1[nH]c2cc3c(cc2c1CC1NC(=O)C2CCCN2C1=O)C=CC(C)(C)O3,train,5,0,1,387894
pos,POS-C000554,C=CC(C)(C)c1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3[C@@H](OC(C)=O)[C@H](C)CN1C,train,5,0,1,359201
pos,POS-C000555,C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@H](C)NC1=O,train,5,0,1,255855
pos,POS-C000556,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O,train,5,0,1,480338
pos,POS-C000557,C=CC(C)(C)c1[nH]c2ccccc2c1C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O,train,5,0,1,552131
pos,POS-C000559,C=CC(C)(C)c1c(OC)oc2cccc(C)c2c1=O,train,9,0,1,136243
pos,POS-C000560,C=CC(C)(C)c1c2c(c(O)c3ccc(=O)oc13)C=CC(C)(C)O2,train,8,0,1,254547
pos,POS-C000561,C=CC(C)(C)c1c2ccoc2c(OC)c2oc(=O)ccc12,train,8,0,1,165823
pos,POS-C000562,C=CC(C)(C)c1c2occc2c(OC)c2ccc(=O)oc12,train,8,0,1,165839
pos,POS-C000563,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(O)cc2)c(OC)cc1O,train,8,0,1,487197
pos,POS-C000564,C=CC(C)(C)c1cc(/C=C/C(=O)c2ccc(OC)cc2)c(O)cc1O,train,8,0,1,487138
pos,POS-C000565,C=CC(C)(C)c1cc(C2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)c(OC)cc1O,train,8,0,1,387601
pos,POS-C000566,C=CC(C)(C)c1cc(C2COc3cc4c(c(O)c3C2=O)C=CC(C)(C)O4)c(OC)cc1O,train,8,0,1,386643
pos,POS-C000567,C=CC(C)(C)c1cc2c(O)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)C=C3,train,5,0,1,369219
pos,POS-C000568,C=CC(C)(C)c1cc2cc(CC(O)C(C)(C)O)c(OC)cc2oc1=O,train,5,0,1,297316
pos,POS-C000569,C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O,train,8,0,1,462842
pos,POS-C000570,C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C(C)(C)OC(C)=O)C3,train,8,0,1,319100
pos,POS-C000571,C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@H](C(C)(C)O)C3,train,5,0,1,480083
pos,POS-C000572,C=CC(C)(CC)C(=O)N1CCC(c2nc(C(=O)OCC)n[nH]2)CC1,train,8,0,1,195945
pos,POS-C000573,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,5,0,1,493403
pos,POS-C000574,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,5,0,1,416279
pos,POS-C000575,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,5,0,1,499717
pos,POS-C000576,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,train,5,0,1,420389
pos,POS-C000577,C=CC(CO)C(CCO)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,115299
pos,POS-C000579,C=CC1(C)C=C2C(=O)OC(=O)C3=C(CCCC3(C)C)C2(O)CC1,train,8,0,1,266241
pos,POS-C000581,C=CC1(C)CC(O)C(C(=C)C(=O)OC)C(O)C1C(=C)CO,train,8,0,1,153268
pos,POS-C000584,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1,train,16,0,1,59808
pos,POS-C000585,C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1,train,15,0,1,124843
pos,POS-C000586,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,13,0,1,417790
pos,POS-C000588,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,5,0,1,421773
pos,POS-C000589,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC=O,train,5,0,1,193792
pos,POS-C000592,C=CCC(C)(NC(=O)c1cc2occ(C(=O)O)c2[nH]1)C(F)F,train,5,0,1,60703
pos,POS-C000593,C=CCC(C)NC(=O)C1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1,train,8,0,1,231456
pos,POS-C000596,C=CCC12C=C(OC)C(=O)C(OC)(OC)[C@H]1[C@H]1C(/C=C/C)=C[C@]2(OC)C(=O)C1(OC)OC,train,8,0,1,371685
pos,POS-C000598,C=CCC1=CC2(OC)C(=O)C(OC)(OC)C1C1C(OC)(OC)C(=O)C(OC)=CC12CC=C,train,5,0,1,371675
pos,POS-C000599,C=CCC1=C[C@]2(OC)C(=CC1=O)O[C@H](c1ccc(OC)c(OC)c1)[C@H]2C,train,8,0,1,319121
pos,POS-C000600,C=CCC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)CC)NC(=O)C2CCCN2C1=O,train,8,0,1,404646
pos,POS-C000601,C=CCCC(=O)Nc1nc(-c2ccc(NS(C)(=O)=O)cc2)cs1,train,5,0,1,458326
pos,POS-C000607,C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C,train,5,0,1,553495
pos,POS-C000608,C=CCN(C(=O)CC1C=CS(=O)(=O)C1)C1CCc2ccccc21,train,5,0,1,222757
pos,POS-C000609,C=CCN(C(=O)c1c(C)nn(C)c1C)C1CCS(=O)(=O)C1,train,8,0,1,76856
pos,POS-C000610,C=CCN(C(=O)c1csc(-c2cnc[nH]2)n1)C1CC1,train,8,0,1,42495
pos,POS-C000611,C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1,train,8,0,1,356594
pos,POS-C000614,C=CCN(CC(=O)O)S(=O)(=O)c1cncc(OC)c1,train,5,0,1,15950
pos,POS-C000616,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,8,0,1,418887
pos,POS-C000618,C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC,train,8,0,1,526583
pos,POS-C000619,C=CCN1CCCC1CNC(=O)c1cc2[nH]nnc2cc1OC,train,8,0,1,146506
pos,POS-C000620,C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC,train,8,0,1,146490
pos,POS-C000622,C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1,train,7,0,1,251417
pos,POS-C000624,C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,train,13,0,1,389455
pos,POS-C000626,C=CCNC(=O)CN1CCc2ccnc(N(C)C)c2C1,train,8,0,1,110883
pos,POS-C000628,C=CCNC(=O)N1CCN(S(=O)(=O)c2c[nH]c3ncccc23)CC1,train,5,0,1,104174
pos,POS-C000629,C=CCNC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccccc3)nc12,train,8,0,1,157782
pos,POS-C000630,C=CCNc1n[nH]c(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1,train,8,0,1,514253
pos,POS-C000631,C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1,train,16,0,1,386726
pos,POS-C000634,C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl,train,8,0,1,60230
pos,POS-C000635,C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C,train,8,0,1,460319
pos,POS-C000636,C=CCOc1cc(OC)ccc1C(=O)NC(C)c1nc(Cc2ccccc2)no1,train,8,0,1,336272
pos,POS-C000638,C=CCSC[C@H](N)C(=O)O,train,5,0,1,428657
pos,POS-C000639,C=CCSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,train,5,0,1,448476
pos,POS-C000640,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,train,8,0,1,556479
pos,POS-C000641,C=CC[C@@]1(C(=O)O)CCCN1C(=O)OC(C)(C)C,train,5,0,1,52632
pos,POS-C000642,C=CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3C=C[C@@]21C,train,8,0,1,322478
pos,POS-C000644,C=CC[S+]([O-])C[C@H](N)C(=O)O,train,5,0,1,428716
pos,POS-C000645,C=CCc1cc(C(=O)NCCCC(=O)NC)cc(OC)c1OC,train,8,0,1,192906
pos,POS-C000648,C=CCc1ccc(OC(C)Cc2cc(OC)c(OC)c(OC)c2)c(OC)c1,train,5,0,1,343870
pos,POS-C000649,C=CCc1cccc(/C=N/NC(=O)CN2CCN(Cc3ccccc3)CC2)c1O,train,8,0,1,357858
pos,POS-C000650,C=CCc1cccc(CNc2nc3ccccc3n2CCC)c1O,train,8,0,1,289252
pos,POS-C000651,C=CCc1ccccc1OCC(O)CN1C(C)CCCC1C,train,7,0,1,272177
pos,POS-C000652,C=CCc1ccccc1OCC(O)CN1CC(C)OC(C)C1,train,8,0,1,236494
pos,POS-C000653,C=CCc1ccccc1OCC(O)CNC(C)C,train,13,0,1,113152
pos,POS-C000654,C=CCn1c(=O)c2ccccc2n2c(SCC(=O)O)nnc12,train,8,0,1,58246
pos,POS-C000655,C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1,train,5,0,1,497003
pos,POS-C000657,C=CCn1c(CS(C)(=O)=O)nnc1N1CCC(C(C)(C)C)C1,train,8,0,1,515291
pos,POS-C000659,C=CCn1cc(C(=O)O)nn1,train,5,0,1,430165
pos,POS-C000661,C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1,train,5,0,1,496893
pos,POS-C000666,C=C[C@@H]1OCC[C@H]1NC(=O)Nc1nc2ccc3scnc3c2s1,train,8,0,1,88416
pos,POS-C000668,C=C[C@@]12CN(C)C3CC14C(=Nc1ccccc14)[C@H]1C[C@@H]2C3CO1,train,6,0,1,286766
pos,POS-C000669,C=C[C@@]12CN(C)[C@H]3C[C@@]14C(=Nc1ccccc14)[C@H]1C[C@@H]2[C@@H]3CO1,train,4,0,1,286726
pos,POS-C000672,C=C[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,train,5,0,1,545770
pos,POS-C000673,C=C[C@H]1CN2CC[C@H]1C[C@@H]2C(O)c1ccnc2ccc(OC)cc12,train,7,0,1,292315
pos,POS-C000674,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,train,29,0,1,292235
pos,POS-C000675,C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12,train,10,0,1,258747
pos,POS-C000676,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,train,29,0,1,292243
pos,POS-C000677,C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc12,train,8,0,1,258739
pos,POS-C000678,C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,train,8,0,1,545757
pos,POS-C000679,C=C[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,train,8,0,1,340875
pos,POS-C000680,C=C[C@H]1CNCC[C@H]1CCC(=O)c1ccnc2ccc(OC)cc12,train,8,0,1,292261
pos,POS-C000681,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=C(/C=O)[C@@H]1C(C(=O)OC)=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C=C,train,5,0,1,414424
pos,POS-C000682,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,train,5,0,1,193787
pos,POS-C000683,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]1CCO,train,5,0,1,196218
pos,POS-C000687,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,8,0,1,495988
pos,POS-C000689,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)OCC[C@H]21,train,10,0,1,520823
pos,POS-C000690,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,5,0,1,553427
pos,POS-C000692,C=C[C@](C)(CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](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]2O)[C@@]2(C)C(C)=CCC[C@H]12)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O,train,5,0,1,425180
pos,POS-C000694,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,8,0,1,410016
pos,POS-C000695,C=C[C@]1(C)C[C@@H](OC(=O)CSC2C[C@H]3CC[C@@H](C2)N3C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,train,29,0,1,407433
pos,POS-C000696,C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,train,8,0,1,553286
pos,POS-C000697,C=C[C@]1(C)C[C@@H](OC(=O)CS[C@@H]2CC[C@@H](N)C[C@H]2O)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O,train,13,0,1,401279
pos,POS-C000698,C=C[C@]12CN(C)[C@@H]3[C@H]4CO[C@H](C[C@H]41)[C@]1(C(=O)Nc4ccccc41)[C@@H]32,train,16,0,1,286836
pos,POS-C000700,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,8,0,1,555000
pos,POS-C000702,C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12,train,5,0,1,81199
pos,POS-C000703,C=Cc1ccc(S(=O)(=O)N(CCC)CC(=O)NC)cc1,train,8,0,1,75368
pos,POS-C000704,CC#C/C(=N\OC[C@H]1COCCN1)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,train,5,0,1,405482
pos,POS-C000705,CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,train,13,0,1,383930
pos,POS-C000707,CC#CC(=O)N[C@H]1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,train,8,0,1,289114
pos,POS-C000708,CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,train,6,0,1,198603
pos,POS-C000710,CC#CCSc1nnc2c(=O)n(-c3ccc(F)cc3)ccn12,train,6,0,1,82685
pos,POS-C000711,CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,train,10,0,2,537326
pos,POS-C000713,CC#C[C@@H](CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4cccc(OC)c43)s2)cc1,train,7,0,1,398626
pos,POS-C000715,CC#Cc1cncc(-c2ccc3c(c2)[C@@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1,train,5,0,1,386307
pos,POS-C000717,CC(/C=C(/CC(C)C(=O)O)C(=O)O)=C\C(C)CC(CO)CC(C)CC(C)C(C)O,train,8,0,1,361322
pos,POS-C000718,CC(/C=C/C(=O)NO)=C\[C@@H](C)C(=O)c1ccc(N(C)C)cc1,train,5,0,1,186752
pos,POS-C000719,CC(/C=C/C1(C)C(C)C=CC(=O)C1C)=C\Cc1c(O)c(Cl)c(C)c(C=O)c1O,train,5,0,1,356629
pos,POS-C000720,CC(/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2=CO1)=C\C(C)CCO,train,5,0,1,266303
pos,POS-C000722,CC(/C=C1\SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O)=C\c1ccccc1,train,5,0,1,363781
pos,POS-C000723,CC(/C=N/NC(=O)Cc1ccccc1)Cc1ccc(C(C)(C)C)cc1,train,5,0,1,343014
pos,POS-C000724,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,5,0,1,326870
pos,POS-C000725,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,5,0,1,407077
pos,POS-C000726,CC(=C\C(=O)O)/C=C(\C)CC(C)CCCCC(O)C(CO)C(=O)O,train,5,0,1,237944
pos,POS-C000729,CC(=Cc1ccccc1)CN1CCN(C)C(c2nc(C3CC3)no2)C1,train,8,0,1,540158
pos,POS-C000730,CC(=NC#N)N(C)Cc1ccc(Cl)nc1,train,5,0,1,1179
pos,POS-C000731,CC(=NC1CC1)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O,train,8,0,1,128824
pos,POS-C000733,CC(=NNC(=O)CCC(=O)NCc1ccccc1)c1ccco1,train,8,0,1,175858
pos,POS-C000734,CC(=NNC(=O)CCC(=O)Nc1ccc(C)c(C)c1)c1ccco1,train,5,0,1,221296
pos,POS-C000735,CC(=NNC(=O)Cc1cccs1)c1ccc2c(c1)CCCC2,train,8,0,1,218261
pos,POS-C000736,CC(=NNC(=O)c1cccc(F)c1)c1ccc(-c2ccccc2)cc1,train,5,0,1,485644
pos,POS-C000737,CC(=NNC(=O)c1cccnc1)c1ccccc1OCC(N)=O,train,5,0,1,128329
pos,POS-C000738,CC(=O)/C=C/c1c[nH]c2ccccc12,train,5,0,1,22957
pos,POS-C000739,CC(=O)/N=c1/n(C)c2ccccc2n1CC(=O)c1cccs1,train,8,0,1,124140
pos,POS-C000740,CC(=O)C(=O)c1ccccc1,train,5,0,1,445869
pos,POS-C000741,CC(=O)C(C)CCCCCC1C=CC(=O)O1,train,8,0,1,452826
pos,POS-C000743,CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O,train,8,0,1,473985
pos,POS-C000744,CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@@H]1c1ccc(C#N)nc1,train,5,0,1,274549
pos,POS-C000745,CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)N[C@H]1c1ccc(C#N)nc1,train,5,0,1,274544
pos,POS-C000747,CC(=O)C1=C(O)C(=O)N(C(C)c2ccccc2)C1c1ccccc1,train,5,0,1,280926
pos,POS-C000748,CC(=O)C1=C(O)C(=O)N(C2CCCCC2)C1c1ccc(F)cc1,train,8,0,1,474336
pos,POS-C000749,CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)C1c1ccc2c(c1)OCO2,train,5,0,1,292859
pos,POS-C000750,CC(=O)C1=C(O)C(=O)N(CCCOC(C)C)C1c1ccccc1,train,5,0,1,229920
pos,POS-C000751,CC(=O)C1=C(O)C(=O)N(CCN(C)C)C1c1ccc(Cl)cc1,train,5,0,1,518634
pos,POS-C000752,CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)C1c1ccccc1,train,8,0,1,224834
pos,POS-C000753,CC(=O)C1=C(O)C(=O)N(Cc2ccccc2)C1c1ccccc1,train,8,0,1,244238
pos,POS-C000754,CC(=O)C1=C(O)C(=O)N(c2ccc(O)cc2)C1c1cccc(F)c1,train,5,0,1,200233
pos,POS-C000755,CC(=O)C1=C(O)[C@@H]2[C@H]3c4c[nH]c5cccc(c45)C[C@H]3C(C)(C)N2C1=O,train,5,0,1,538365
pos,POS-C000756,CC(=O)C1=CCC2C3CCC4CC(O[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@@H](C)[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)CCC4(C)C3CCC12C,train,5,0,1,419206
pos,POS-C000759,CC(=O)C1C(c2ccc(Br)cc2)C2C(C)=NN=C2CC1(C)O,train,8,0,1,173747
pos,POS-C000760,CC(=O)C1C(c2ccc(Cl)cc2)c2c(n[nH]c2C)CC1(C)O,train,8,0,1,173999
pos,POS-C000761,CC(=O)C1CCC(=O)N1Cc1ccccc1,train,8,0,1,44029
pos,POS-C000762,CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O,train,8,0,1,240731
pos,POS-C000763,CC(=O)CC(c1ccccc1)c1c(O)c2ncccc2oc1=O,train,8,0,1,527687
pos,POS-C000764,CC(=O)CC1(O)C(=O)N(Cc2ccccc2Cl)c2ccccc21,train,5,0,1,203336
pos,POS-C000765,CC(=O)CCCC1Cc2cccc(O)c2C(=O)O1,train,5,0,1,67712
pos,POS-C000766,CC(=O)CCCCCCCCNC(C)=O,train,8,0,1,33910
pos,POS-C000767,CC(=O)CCCCOc1nc(=O)n(C)c2ncn(C)c12,train,5,0,1,49461
pos,POS-C000768,CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,train,16,0,1,49436
pos,POS-C000769,CC(=O)CCN(CCNC(=O)OC(C)(C)C)c1nc2cc(Cl)ccc2o1,train,13,0,2,230170
pos,POS-C000771,CC(=O)COc1nc(-c2ccccc2)cc(-c2cccs2)c1C#N,train,8,0,1,239433
pos,POS-C000772,CC(=O)CSc1nc(SCC(C)=O)c2c(C)c(C)sc2n1,train,8,0,1,510011
pos,POS-C000775,CC(=O)CSc1ncnc2scc(-c3ccc(Cl)cc3)c12,train,8,0,1,82423
pos,POS-C000776,CC(=O)CSc1nnc(-c2cnn(-c3ccccc3)c2N)o1,train,5,0,1,59780
pos,POS-C000777,CC(=O)CSc1nnc(-c2sc3nc(C)cc(C)c3c2N)n1Cc1ccccc1,train,8,0,1,311813
pos,POS-C000778,CC(=O)CSc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12,train,8,0,1,122851
pos,POS-C000780,CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,train,5,0,1,535049
pos,POS-C000781,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,5,0,1,535039
pos,POS-C000782,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,5,0,1,260886
pos,POS-C000783,CC(=O)Cn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12,train,5,0,1,510411
pos,POS-C000784,CC(=O)Cn1cnc2c(nnn2Cc2ccccc2Cl)c1=O,train,5,0,1,57464
pos,POS-C000785,CC(=O)Cn1nc(Br)nc1Sc1ccccc1N,train,8,0,1,504138
pos,POS-C000786,CC(=O)N(C(C)=O)c1ccc(N=Nc2ccccc2C)cc1C,train,5,0,1,473701
pos,POS-C000787,CC(=O)N(C(C)=O)n1c(C)nc2sc3c(c2c1=O)CCCC3,train,5,0,1,96881
pos,POS-C000788,CC(=O)N(C)C1CCN(C(=O)CCc2cc3ccccc3o2)CC1,train,8,0,1,263996
pos,POS-C000791,CC(=O)N(C)C1CCN(C(=O)Nc2nc(-c3sccc3C)ns2)CC1,train,5,0,1,520303
pos,POS-C000792,CC(=O)N(C)C1CCN(C(=O)Nc2nc3c(s2)CCCC3)CC1,train,5,0,1,521136
pos,POS-C000794,CC(=O)N(C)C1CCN(c2cc(C)nc3cc(C)nn23)CC1,train,8,0,1,151455
pos,POS-C000795,CC(=O)N(C)C1CCN(c2ncc(Br)cn2)CC1,train,5,0,1,30042
pos,POS-C000796,CC(=O)N(C)C1CCN(c2ncnc3cc(F)ccc23)CC1,train,8,0,1,137485
pos,POS-C000799,CC(=O)N(C)CC(=O)N1c2ccccc2NC(=O)CC1C,train,5,0,1,103182
pos,POS-C000800,CC(=O)N(C)CC(=O)NCCc1cn(Cc2ccc(Cl)cc2)cn1,train,8,0,1,525299
pos,POS-C000801,CC(=O)N(C)Cc1ccc2c(c1)OCO2,train,5,0,1,14997
pos,POS-C000803,CC(=O)N(C)c1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F,train,5,0,1,274695
pos,POS-C000804,CC(=O)N(C)c1ccc(C(=O)O)cc1,train,8,0,1,2019
pos,POS-C000806,CC(=O)N(C)c1ccccc1C(=O)O,train,8,0,1,2079
pos,POS-C000808,CC(=O)N(CC(C)C)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1,train,8,0,1,321946
pos,POS-C000809,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,train,7,0,1,536069
pos,POS-C000810,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I,train,2,0,1,230556
pos,POS-C000811,CC(=O)N(CC1CCCN1C(=O)Cc1ccon1)C1CC1,train,8,0,1,108607
pos,POS-C000812,CC(=O)N(CC1CCCO1)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1,train,8,0,1,341245
pos,POS-C000813,CC(=O)N(CC1CCCO1)c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1,train,8,0,1,191531
pos,POS-C000814,CC(=O)N(CCCN(C)C)c1nc2c(F)cc(F)cc2s1,train,8,0,1,68156
pos,POS-C000815,CC(=O)N(CCn1cccn1)c1nc2c(Cl)cccc2s1,train,8,0,1,59110
pos,POS-C000816,CC(=O)N(CCn1nc(C)cc1C)c1nc2ccccc2s1,train,5,0,1,518111
pos,POS-C000817,CC(=O)N(CN1C(=O)C2C3C=CC(C3)C2C1=O)c1ccc(C)cc1,train,8,0,1,252772
pos,POS-C000818,CC(=O)N(CN1C(=O)C2CC=CCC2C1=O)c1cccc(Cl)c1,train,5,0,1,166301
pos,POS-C000824,CC(=O)N(Cc1ccccc1)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1,train,8,0,1,365695
pos,POS-C000825,CC(=O)N(Cc1cccnc1)c1nc2cc(C)c(C)cc2s1,train,5,0,1,168459
pos,POS-C000827,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC(=O)O,train,8,0,1,383022
pos,POS-C000828,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,train,16,0,1,383069
pos,POS-C000829,CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,train,8,0,1,485248
pos,POS-C000830,CC(=O)N(c1ccc(C)c(C)c1)c1nc(CCl)cs1,train,5,0,1,63046
pos,POS-C000831,CC(=O)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1cc(C)c(C)cc1C,train,8,0,1,355397
pos,POS-C000833,CC(=O)N(c1ccccc1)c1nc(/C=C/C(=O)O)cs1,train,8,0,1,58091
pos,POS-C000834,CC(=O)N(c1nc(C)c(C(=O)NCCc2cnc[nH]2)s1)C1CCCC1,train,5,0,1,470543
pos,POS-C000835,CC(=O)N/N=C/c1ccc(OCC(=O)N2CCOCC2)cc1,train,5,0,1,103360
pos,POS-C000836,CC(=O)N1C=Cc2ccccc2C1CC(=O)NC(C)c1ccccc1,train,5,0,1,313013
pos,POS-C000837,CC(=O)N1CC(C#N)C2(C1)C(=O)Nc1ccccc12,train,5,0,1,453667
pos,POS-C000838,CC(=O)N1CC(C(=O)N2C3CCC2c2ccccc23)C1,train,5,0,1,134449
pos,POS-C000840,CC(=O)N1CC(C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)C1,train,8,0,1,144366
pos,POS-C000841,CC(=O)N1CC(C(=O)Nc2ncc(C3(O)COC3)s2)C1,train,5,0,1,27900
pos,POS-C000842,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3Cl)cc21,train,13,0,2,208793
pos,POS-C000845,CC(=O)N1CC(c2nc(CN3C(=O)c4ccccc4C3=O)no2)C1,train,8,0,1,516158
pos,POS-C000846,CC(=O)N1CC2(C1)C(C(=O)N1CCc3ccccc3C1)CCS2(=O)=O,train,5,0,1,224854
pos,POS-C000847,CC(=O)N1CC2(C1)C(C(=O)NC(C)(C)CC(C)(C)C)CCS2(=O)=O,train,8,0,1,197733
pos,POS-C000849,CC(=O)N1CC2CC(C)N(c3nc(C)nc4cnccc34)C2C1,train,7,0,1,184416
pos,POS-C000850,CC(=O)N1CC2CC(C)N(c3nc4ccc(F)cc4o3)C2C1,train,8,0,1,134204
pos,POS-C000851,CC(=O)N1CC2CC(C)N(c3ncnc4cc(F)ccc34)C2C1,train,8,0,1,174892
pos,POS-C000852,CC(=O)N1CC2CC(C)N(c3ncnc4ncn(C)c34)C2C1,train,8,0,1,107230
pos,POS-C000854,CC(=O)N1CCC(C(=O)N2CC(Oc3ccncc3)C2)CC1,train,8,0,1,145568
pos,POS-C000857,CC(=O)N1CCC(C(=O)N2CCCC2c2nc(-c3cccc(C(F)(F)F)c3)no2)CC1,train,5,0,1,315270
pos,POS-C000858,CC(=O)N1CCC(C(=O)N2CCSC(c3ccccc3)CC2)CC1,train,8,0,1,268291
pos,POS-C000860,CC(=O)N1CCC(C(=O)NC2CN(c3ccccn3)C2)CC1,train,8,0,1,149064
pos,POS-C000861,CC(=O)N1CCC(C(=O)NCc2ccnc(-c3cccs3)c2)CC1,train,5,0,1,220969
pos,POS-C000863,CC(=O)N1CCC(C(=O)Nc2ccc(C(C)C)nc2)CC1,train,8,0,1,150404
pos,POS-C000864,CC(=O)N1CCC(C(=O)Nc2cnn(CC3CCOCC3)c2)CC1,train,10,0,2,195978
pos,POS-C000865,CC(=O)N1CCC(C(=O)Nc2nc(-c3cc4ccccc4o3)cs2)CC1,train,5,0,1,249517
pos,POS-C000866,CC(=O)N1CCC(C(=O)Nc2nc(-c3ccccc3C)cs2)CC1,train,8,0,1,220834
pos,POS-C000867,CC(=O)N1CCC(C(=O)Nc2nc3c(C)cccc3s2)CC1,train,8,0,1,138121
pos,POS-C000868,CC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1,train,8,0,1,70164
pos,POS-C000871,CC(=O)N1CCC(C(=O)c2cc(F)ccc2O)CC1,train,8,0,1,66265
pos,POS-C000872,CC(=O)N1CCC(C(=O)c2ccc(F)cc2F)CC1,train,8,0,1,509700
pos,POS-C000874,CC(=O)N1CCC(C)(c2nc(-c3cc4ccccc4o3)no2)C1,train,8,0,1,167598
pos,POS-C000876,CC(=O)N1CCC(CN(C)C(=O)C2(O)CCCC2)C1,train,5,0,1,79050
pos,POS-C000878,CC(=O)N1CCC(CN(C)C(=O)c2cn(-c3nc(C)cc(C)n3)nc2C(C)C)C1,train,7,0,1,325930
pos,POS-C000879,CC(=O)N1CCC(CNC(=O)CCc2cccc3c2OCO3)CC1,train,8,0,1,231175
pos,POS-C000880,CC(=O)N1CCC(CNC(=O)N2CCC(O)(Cc3cccc(Cl)c3)C2)CC1,train,8,0,1,484743
pos,POS-C000882,CC(=O)N1CCC(CNC(=O)NCc2csc(-c3ccco3)n2)CC1,train,5,0,1,188713
pos,POS-C000887,CC(=O)N1CCC(NC(=O)C2CCCCN2C(=O)c2ccc(=O)[nH]n2)c2ccccc21,train,8,0,1,340112
pos,POS-C000890,CC(=O)N1CCC(NC(=O)N2CCC(C3CCOC3)C2)C(C)C1,train,8,0,1,197439
pos,POS-C000892,CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1,train,5,0,1,237260
pos,POS-C000894,CC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1,train,5,0,1,68402
pos,POS-C000895,CC(=O)N1CCC(NC(=O)c2ccccc2-c2cn[nH]c2)CC1,train,5,0,1,180953
pos,POS-C000896,CC(=O)N1CCC(NC(=O)c2cnc[nH]2)C(C)C1,train,5,0,1,31616
pos,POS-C000897,CC(=O)N1CCC(NCc2cccc(O)c2)c2ccccc21,train,5,0,1,217015
pos,POS-C000898,CC(=O)N1CCC(Nc2cc(-c3ccccc3)ncn2)CC1,train,8,0,1,180749
pos,POS-C000899,CC(=O)N1CCC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4ccccc4C3)ncn2)CC1,train,5,0,1,371363
pos,POS-C000900,CC(=O)N1CCC(Nc2ccc3nnc(C4CC4)n3n2)CC1,train,8,0,1,107194
pos,POS-C000901,CC(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c3c(N)ncnn23)CC1,train,4,0,1,408363
pos,POS-C000903,CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1,train,6,0,1,375213
pos,POS-C000904,CC(=O)N1CCC(c2noc3ccc(F)cc23)CC1,train,5,0,1,63758
pos,POS-C000907,CC(=O)N1CCC2(CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-c1ccc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc12,train,8,0,1,415058
pos,POS-C000908,CC(=O)N1CCCC(C(=O)N2CCC(C)(C)S(=O)(=O)CC2)C1,train,9,0,1,114777
pos,POS-C000910,CC(=O)N1CCCC(C(=O)Nc2cc(C(=O)N(C)C)ccn2)C1,train,8,0,1,149383
pos,POS-C000911,CC(=O)N1CCCC(C(=O)O)C1,train,8,0,1,501786
pos,POS-C000912,CC(=O)N1CCCC(CNCc2cnc3ccc(Br)cn23)C1,train,8,0,1,144682
pos,POS-C000913,CC(=O)N1CCCC(O)(C(=O)O)C1,train,8,0,1,436039
pos,POS-C000916,CC(=O)N1CCCCC1C(=O)NCc1cccc(-n2cncn2)c1,train,5,0,1,184575
pos,POS-C000917,CC(=O)N1CCCCC1C(=O)O,train,5,0,1,501864
pos,POS-C000918,CC(=O)N1CCCCC1CC(=O)O,train,8,0,1,443009
pos,POS-C000919,CC(=O)N1CCCCC1c1ccc(C(=O)O)n1C,train,5,0,1,48871
pos,POS-C000920,CC(=O)N1CCCN(C(=O)NC(CC(C)C)c2cccs2)CC1,train,5,0,1,526827
pos,POS-C000921,CC(=O)N1CCCN(C(=O)NCC(c2ccccc2)N2CCCC2)CC1,train,8,0,1,301050
pos,POS-C000922,CC(=O)N1CCCN(C(=O)Nc2ccc(C(=O)NC(C)C)cc2)CC1,train,8,0,1,235321
pos,POS-C000923,CC(=O)N1CCCN(C(=O)Nc2ccncc2C)CC1,train,8,0,1,75702
pos,POS-C000924,CC(=O)N1CCCN(C(=O)Nc2nnc(C)s2)CC1,train,5,0,1,18157
pos,POS-C000925,CC(=O)N1CCCN(S(=O)(=O)CCCC(=O)O)CC1,train,5,0,1,19092
pos,POS-C000926,CC(=O)N1CCCN(c2cc(-c3ccccc3)nc3ncnn23)CC1,train,8,0,1,474522
pos,POS-C000928,CC(=O)N1CCCc2cc(C(=O)O)ccc21,train,8,0,1,25960
pos,POS-C000930,CC(=O)N1CCCc2cc(S(=O)(=O)NOCC(=O)O)ccc21,train,1,0,1,45786
pos,POS-C000931,CC(=O)N1CCCc2ccc(NC(=O)COc3ccc4ccccc4c3)cc21,train,8,0,1,350958
pos,POS-C000934,CC(=O)N1CCCn2c(SCc3ccc(F)cc3)nnc21,train,8,0,1,63850
pos,POS-C000936,CC(=O)N1CCN(C(=O)CCC(=O)O)CC1,train,5,0,1,5261
pos,POS-C000937,CC(=O)N1CCN(C(=O)CCNc2ncnc3scc(C)c23)CC1,train,8,0,1,520248
pos,POS-C000938,CC(=O)N1CCN(C(=O)Cc2cc(-c3ccc(F)cc3)on2)CC1,train,8,0,1,171097
pos,POS-C000940,CC(=O)N1CCN(C(=O)Cn2cnc3cc(F)c(C)cc3c2=O)CC1,train,5,0,1,175013
pos,POS-C000942,CC(=O)N1CCN(C(=O)NCc2cnc3n2CCCC3)CC12CCCCC2,train,8,0,1,540977
pos,POS-C000943,CC(=O)N1CCN(C(=O)Nc2ccn(-c3ncccc3C(F)(F)F)n2)C(C)C1,train,8,0,1,174630
pos,POS-C000945,CC(=O)N1CCN(C(=O)c2ccc(C#N)c(C)n2)CC1,train,5,0,1,510124
pos,POS-C000947,CC(=O)N1CCN(C(=O)c2cncc3[nH]c(C(F)(F)F)nc23)CC1,train,5,0,1,453921
pos,POS-C000950,CC(=O)N1CCN(CC#CCOC2CCN(c3ccc4nncn4n3)CC2)CC1,train,5,0,1,298352
pos,POS-C000951,CC(=O)N1CCN(CC#CCOC2CCN(c3cccc(C(F)(F)F)n3)CC2)CC1,train,8,0,1,322721
pos,POS-C000952,CC(=O)N1CCN(CC#CCOC2CCN(c3nc(C)ns3)CC2)CC1,train,8,0,1,477286
pos,POS-C000956,CC(=O)N1CCN(CC#CCOC2CCN(c3ncnc4c3ncn4C)CC2)CC1,train,5,0,1,325614
pos,POS-C000957,CC(=O)N1CCN(CC(=O)Nc2cc(Cl)ccc2C)CC1,train,8,0,1,105195
pos,POS-C000958,CC(=O)N1CCN(CCOCc2ccn(-c3ccc(F)c(F)c3)n2)CC1,train,5,0,1,530837
pos,POS-C000960,CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)CC1,train,5,0,1,381794
pos,POS-C000962,CC(=O)N1CCN(Cc2ncc(C(F)(F)F)s2)C(C)(C)C1,train,8,0,1,48603
pos,POS-C000964,CC(=O)N1CCN(S(=O)(=O)CCC2CC2)CC1,train,8,0,1,19064
pos,POS-C000966,CC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)CC1,train,5,0,1,233419
pos,POS-C000967,CC(=O)N1CCN(S(=O)(=O)c2cccc3ccccc23)CC1,train,5,0,1,134989
pos,POS-C000968,CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n3C)CC1,train,8,0,1,493345
pos,POS-C000969,CC(=O)N1CCN(c2cc(-c3noc(C(C)(C)F)n3)ccn2)CC1,train,8,0,1,142049
pos,POS-C000973,CC(=O)N1CCN(c2cccc(C(=O)O)n2)CC12CCCCC2,train,8,0,1,190136
pos,POS-C000974,CC(=O)N1CCN(c2ccccc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)CC1,train,8,0,1,548889
pos,POS-C000975,CC(=O)N1CCN(c2ccccc2NC(=O)Cc2ccccc2)CC1,train,5,0,1,289576
pos,POS-C000977,CC(=O)N1CCN(c2nc(C)cc(OCc3ccccc3)n2)CC1,train,8,0,1,225303
pos,POS-C000978,CC(=O)N1CCN(c2ncc3c(n2)CCCC3)CC1,train,8,0,1,75648
pos,POS-C000980,CC(=O)N1CCN(c2ncnc3c2cnn3C)CC12CCCCC2,train,8,0,1,193532
pos,POS-C000982,CC(=O)N1CCN(c2oc(-c3ccccc3C)nc2S(=O)(=O)c2ccc(C)cc2)CC1,train,5,0,1,547235
pos,POS-C000983,CC(=O)N1CCN=C1SCc1ccc(Br)cc1,train,5,0,1,24784
pos,POS-C000984,CC(=O)N1CCN=C1SCc1cccc(C(F)(F)F)c1,train,8,0,1,39875
pos,POS-C000985,CC(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1,train,6,0,1,109018
pos,POS-C000986,CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1,train,5,0,1,394453
pos,POS-C000988,CC(=O)N1CCc2cc(C(=O)N(C)Cc3nccn3Cc3ccccc3)ccc21,train,8,0,1,353694
pos,POS-C000990,CC(=O)N1CCc2cc(C(=O)Nc3c(C)c(C)nn3C)ccc21,train,7,0,1,180971
pos,POS-C000993,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCC5(CC4)OCCO5)CC3=O)ccc21,train,5,0,1,546181
pos,POS-C000995,CC(=O)N1CCc2cc(NC(=O)CC(C)(C)CC(=O)O)ccc21,train,10,0,2,187135
pos,POS-C000996,CC(=O)N1CCc2cc(NC(=O)Nc3cccc4ccccc34)ccc21,train,5,0,1,307068
pos,POS-C000997,CC(=O)N1CCc2cc(S(=O)(=O)N3CCCNCC3)ccc21,train,5,0,1,108672
pos,POS-C000998,CC(=O)N1CCc2cc(S(=O)(=O)NC(C)c3ccccc3)ccc21,train,8,0,1,217757
pos,POS-C000999,CC(=O)N1CCc2ccc(NC(=O)Cc3ccc(Cl)cc3)cc21,train,5,0,1,528463
pos,POS-C001000,CC(=O)N1CCc2ccc(NC(=O)NCc3cccs3)cc2C1,train,5,0,1,524091
pos,POS-C001001,CC(=O)N1CCc2ccc(NC(=O)c3c(F)cccc3F)cc21,train,8,0,1,159064
pos,POS-C001002,CC(=O)N1CCc2ccc(NC(=O)c3ccc(OC(C)C)cc3)cc21,train,8,0,1,483269
pos,POS-C001003,CC(=O)N1CCc2ccc(O)c(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)c2C1Cc1ccc(O)cc1,train,8,0,1,403864
pos,POS-C001004,CC(=O)N1CCc2ccc(S(=O)(=O)N(C)CC(=O)O)cc21,train,5,0,1,45756
pos,POS-C001005,CC(=O)N1CCc2ccc(S(=O)(=O)N3CCOCC3c3ccc(C)o3)cc2CC1,train,5,0,1,321813
pos,POS-C001006,CC(=O)N1CCc2ccc(S(=O)(=O)N3CCc4ccccc43)cc2CC1,train,8,0,1,287129
pos,POS-C001007,CC(=O)N1CCc2ccc(S(=O)(=O)Nc3cc(-c4cc(C)cc(C)c4)[nH]n3)cc2CC1,train,8,0,1,492596
pos,POS-C001008,CC(=O)N1CCc2ccccc2C1CC(=O)N1CC(C)(O)C1,train,8,0,1,186705
pos,POS-C001012,CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1,train,5,0,1,520601
pos,POS-C001013,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)N(C)Cc1ccc(OCC(F)(F)F)cc1,train,5,0,1,525382
pos,POS-C001018,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)O,train,5,0,1,431639
pos,POS-C001020,CC(=O)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2,train,5,0,1,45452
pos,POS-C001021,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,4,0,1,305185
pos,POS-C001023,CC(=O)N1Cc2ccc(S(=O)(=O)Nc3cnc(C)nc3)cc2C1,train,5,0,1,457637
pos,POS-C001024,CC(=O)N1Cc2ccccc2CC1C(=O)O,train,8,0,1,25933
pos,POS-C001025,CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc2nccnc2c1,train,5,0,1,239749
pos,POS-C001026,CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccco1,train,5,0,1,84940
pos,POS-C001027,CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C[C@H]1C)OCO3,train,8,0,1,533505
pos,POS-C001029,CC(=O)N1N=C(c2cccs2)CC1c1ccc2ncccc2c1,train,8,0,1,202223
pos,POS-C001030,CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C,train,5,0,1,426090
pos,POS-C001031,CC(=O)N1c2ccc(-c3ccc(C(=O)NCCOCCOCCOCCOCC(=O)N[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)NCc4ccc(-c5scnc5C)cc4)C(C)(C)C)cc3)cc2[C@H](Nc2ccc(Cl)cc2)C[C@@H]1C,train,4,0,1,426361
pos,POS-C001032,CC(=O)N1c2ccc(S(=O)(=O)N3CC4(CCC4)c4c(F)cccc43)cc2CC1C,train,5,0,1,335682
pos,POS-C001033,CC(=O)N1c2ccccc2C2(O)CC3C(=O)NC(CC(C)C)C(=O)N3C12,train,8,0,1,262465
pos,POS-C001035,CC(=O)N1c2ccccc2NC2=C(C(=O)CC(c3ccco3)C2)C1c1ccco1,train,8,0,1,349195
pos,POS-C001036,CC(=O)N1c2nc(-c3ccccc3)cn2N(C(C)=O)C1c1ccccc1,train,8,0,1,278254
pos,POS-C001041,CC(=O)NC(C(=O)O)C1CCCC1,train,5,0,1,443060
pos,POS-C001042,CC(=O)NC(C(=O)O)C1CCOCC1,train,5,0,1,443133
pos,POS-C001044,CC(=O)NC(C(=O)OC1CCC(C)(C)C2CC=C3C(=O)OCC3(O)C12C)C(C)C,train,5,0,1,346659
pos,POS-C001046,CC(=O)NC(C(=O)O[C@H]1CCC(C)(C)[C@@H]2CC=C3C(=O)OCC3(O)[C@@]12C)C(C)C,train,5,0,1,346649
pos,POS-C001047,CC(=O)NC(C)(C(=O)O)C1CC1,train,5,0,1,501836
pos,POS-C001049,CC(=O)NC(C)(C)c1noc(C2NCCOc3ccccc32)n1,train,5,0,1,143642
pos,POS-C001050,CC(=O)NC(C)C(=O)CCC(=O)O,train,5,0,1,436062
pos,POS-C001052,CC(=O)NC(C)c1cnn(-c2ccc(C#N)cc2)c1C,train,8,0,1,93972
pos,POS-C001053,CC(=O)NC(CC(=O)N1CCCC1CN1CCCCC1)c1ccc(C)cc1,train,8,0,1,346420
pos,POS-C001054,CC(=O)NC(CC(=O)N1CCOCC12CC2)c1ccc(Cl)cc1,train,8,0,1,182123
pos,POS-C001058,CC(=O)NC(CCC(=O)O)C(=O)NCCc1ccc(O)cc1,train,5,0,1,106134
pos,POS-C001060,CC(=O)NC(Cc1c[nH]c2c(Cl)cccc12)C(=O)O,train,5,0,1,39564
pos,POS-C001061,CC(=O)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)N1CCC(CO)C1,train,5,0,1,223991
pos,POS-C001062,CC(=O)NC(Cc1c[nH]c2cc(F)ccc12)C(=O)Nc1cc(CC(C)(C)C)[nH]n1,train,8,0,1,321478
pos,POS-C001063,CC(=O)NC(Cc1c[nH]c2ccccc(=O)c12)C(=O)O,train,8,0,1,61704
pos,POS-C001065,CC(=O)NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O,train,5,0,1,61727
pos,POS-C001066,CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C,train,5,0,1,148628
pos,POS-C001067,CC(=O)NC(Cc1ccccc1)C(=O)NC(C)c1ccccc1,train,5,0,1,258975
pos,POS-C001068,CC(=O)NC(Cc1ccccc1)C(=O)O,train,5,0,1,14992
pos,POS-C001069,CC(=O)NC(c1nc(-c2ccc(C(=O)NC3CC3)cc2)no1)C1CCCC1,train,8,0,1,293290
pos,POS-C001070,CC(=O)NC1(C(=O)N2CCC(c3ncn[nH]3)C2)CCCCC1,train,5,0,1,112921
pos,POS-C001071,CC(=O)NC1(C(=O)Nc2cc(C)n(-c3ccccc3)n2)CCCCC1,train,8,0,1,265104
pos,POS-C001072,CC(=O)NC1(C(=O)Nc2ccc(N3CCOCC3)cn2)CCCCC1,train,5,0,1,235387
pos,POS-C001075,CC(=O)NC1(C(=O)O)CCCC1,train,5,0,1,501737
pos,POS-C001076,CC(=O)NC1(C(=O)O)CCCCCC1,train,8,0,1,5753
pos,POS-C001077,CC(=O)NC1(C(=O)O)CCCc2ccccc21,train,8,0,1,44496
pos,POS-C001078,CC(=O)NC1(c2ccccc2)CCN(CC[C@H](CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1,train,8,0,1,409062
pos,POS-C001081,CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(C)c1c(C)cc(C)cc12,train,5,0,1,135953
pos,POS-C001083,CC(=O)NC1C(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)O)CCC45C)CCC3O2)OC(CO)C(O)C1O,train,8,0,1,418649
pos,POS-C001085,CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)C)OC(COC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O,train,8,0,1,425947
pos,POS-C001086,CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)/C=C/CCCCCCCCCC(C)C)OC(CO)C(O)C1O,train,8,0,1,555810
pos,POS-C001087,CC(=O)NC1C(Oc2cccc3ccccc23)OC2COC(C)(C)OC2C1O,train,5,0,1,321162
pos,POS-C001088,CC(=O)NC1CCC(C(=O)O)CC1,train,8,0,1,443083
pos,POS-C001090,CC(=O)NC1CCC(NC(=O)c2c(F)cccc2Sc2ccc(Cl)cc2)CC1,train,8,0,1,312210
pos,POS-C001091,CC(=O)NC1CCC(NC(=O)c2cc(-c3ccc(Cl)cc3)c[nH]2)CC1,train,5,0,1,258046
pos,POS-C001094,CC(=O)NC1CCCN(C(=O)c2cc(C3CC3)nc3c2cnn3C(C)C)C1,train,8,0,1,298124
pos,POS-C001097,CC(=O)NC1CCN(C(=O)c2ccc(C(=O)O)nc2)C1,train,8,0,1,43630
pos,POS-C001098,CC(=O)NC1CCN(C(=O)c2ccc3nc[nH]c3c2)C1,train,5,0,1,510149
pos,POS-C001099,CC(=O)NC1CCNC(Cc2ccc(Cl)cc2)C1,train,13,0,1,72945
pos,POS-C001101,CC(=O)NCC(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1,train,8,0,1,77337
pos,POS-C001102,CC(=O)NCC(=O)N1CCC(Oc2ccncc2Cl)CC1,train,5,0,1,70930
pos,POS-C001104,CC(=O)NCC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,train,8,0,1,464052
pos,POS-C001107,CC(=O)NCC(=O)N1CCCCC1c1ccnn1C,train,8,0,1,51418
pos,POS-C001108,CC(=O)NCC(=O)N1CCN(c2cc(C(F)(F)F)ncn2)CC1,train,5,0,1,45217
pos,POS-C001109,CC(=O)NCC(=O)N1CCSC(c2ccccc2Cl)CC1,train,5,0,1,101940
pos,POS-C001110,CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)cc12,train,8,0,1,492403
pos,POS-C001112,CC(=O)NCC(=O)NCc1sc(-c2ccccc2C)nc1C,train,8,0,1,138237
pos,POS-C001114,CC(=O)NCC(c1ccc(C)o1)N1CCOCC1,train,8,0,1,51088
pos,POS-C001115,CC(=O)NCC12CC(C(=O)NCCc3ccccc3)(C1)C1(CCNCC1)O2,train,8,0,1,325193
pos,POS-C001117,CC(=O)NCC1CCCN(Cc2noc(-c3cncc(C)c3)n2)C1,train,8,0,1,191161
pos,POS-C001118,CC(=O)NCC1CCN(C(=O)NCc2ccc(F)cc2C(F)(F)F)CC1,train,8,0,1,182569
pos,POS-C001121,CC(=O)NCC1CCn2ncc(C(=O)N3CCOCC34CC4)c2C1,train,8,0,1,193343
pos,POS-C001122,CC(=O)NCC1CCn2ncc(C(=O)NS(=O)(=O)C3CCCCC3)c2C1,train,5,0,1,196079
pos,POS-C001124,CC(=O)NCC1CN(C(=O)c2ccc3c(c2)CCC(=O)N3C)CCO1,train,5,0,1,531041
pos,POS-C001125,CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,train,5,0,1,17672
pos,POS-C001126,CC(=O)NCCCCCC(=O)O,train,15,0,1,502074
pos,POS-C001129,CC(=O)NCCCCCNC(C)=O,train,8,0,1,443471
pos,POS-C001131,CC(=O)NCCCCNCCCNC(C)=O,train,8,0,1,504785
pos,POS-C001132,CC(=O)NCCCC[C@H](N)C(=O)O,train,8,0,1,436368
pos,POS-C001138,CC(=O)NCCc1c[nH]c2ccc(O)cc12,train,5,0,1,449860
pos,POS-C001139,CC(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,505692
pos,POS-C001142,CC(=O)NCCc1cccc2ccc(OCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12,train,8,0,1,409004
pos,POS-C001143,CC(=O)NCCc1ccccc1,train,8,0,1,3636
pos,POS-C001145,CC(=O)NCCc1nc2ccccc2n1CCC1CCCCC1,train,7,0,1,536303
pos,POS-C001146,CC(=O)NCCc1nc2ccccc2n1CCc1ccccc1,train,8,0,1,255677
pos,POS-C001147,CC(=O)NCCc1nc2ccccc2n1Cc1c(C)cc(C)cc1C,train,8,0,1,319806
pos,POS-C001148,CC(=O)NC[C@@H]1CN(C(=O)c2ccn(C(C)C)c2C)C[C@H]1c1cncn1C,train,8,0,1,485017
pos,POS-C001149,CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCc4cn[nH]n4)cc3)c(F)c2)C(=O)O1,train,5,0,1,490117
pos,POS-C001150,CC(=O)NC[C@H]1CN(c2ccc(I)c(F)c2)C(=O)O1,train,5,0,1,23702
pos,POS-C001152,CC(=O)NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,train,16,0,1,141977
pos,POS-C001154,CC(=O)NC[C@H]1CN(c2ccc(OCC3(O)CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1,train,4,0,1,408724
pos,POS-C001157,CC(=O)NCc1ccc(S(=O)(=O)N2CC3(CCCCC3)C2)cc1,train,8,0,1,192724
pos,POS-C001159,CC(=O)NCc1cn(-c2ccccc2)nc1C(C)C,train,8,0,1,459085
pos,POS-C001161,CC(=O)NCc1cn(Cc2cc(C)ccc2F)nn1,train,5,0,1,43314
pos,POS-C001163,CC(=O)NS(=O)(=O)c1ccc(N)cc1,train,5,0,1,435152
pos,POS-C001164,CC(=O)NS(=O)(=O)c1ccc(N=c2ssc3c2-c2cc(C)ccc2N(C)C3(C)C)cc1,train,8,0,1,336264
pos,POS-C001165,CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,train,10,0,1,121303
pos,POS-C001167,CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO,train,5,0,1,502157
pos,POS-C001168,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,5,0,1,388761
pos,POS-C001169,CC(=O)N[C@@H](CC(=O)O)c1ccc2c(c1)OCO2,train,5,0,1,505640
pos,POS-C001170,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,5,0,1,302363
pos,POS-C001171,CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1,train,8,0,1,372146
pos,POS-C001172,CC(=O)N[C@@H](CC(C)C)c1nc(-c2ccc3[nH]ccc3c2)no1,train,5,0,1,180958
pos,POS-C001174,CC(=O)N[C@@H](CCC(N)=O)C(=O)O,train,10,0,1,501168
pos,POS-C001175,CC(=O)N[C@@H](CCCCN)C(=O)O,train,5,0,1,436391
pos,POS-C001176,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,train,6,0,1,411441
pos,POS-C001180,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,42195
pos,POS-C001182,CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,10,0,1,15140
pos,POS-C001183,CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC2CCCCC2)NC(=O)[C@@H]2CCCN2C1=O,train,6,0,1,423234
pos,POS-C001184,CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(C)on1,train,5,0,1,96634
pos,POS-C001185,CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,train,8,0,1,435399
pos,POS-C001186,CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1,train,5,0,1,342822
pos,POS-C001189,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,5,0,1,400982
pos,POS-C001190,CC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](Cc1ccccc1)C(N)=O,train,5,0,1,389257
pos,POS-C001191,CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N(C)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,train,3,0,1,501053
pos,POS-C001192,CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1cccnc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCNC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O,train,1,0,1,431133
pos,POS-C001193,CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O,train,8,0,1,79681
pos,POS-C001194,CC(=O)N[C@H]1CCCC[C@H]1Cc1nn(C)c(=O)n1C,train,8,0,1,52971
pos,POS-C001195,CC(=O)N[C@H]1[C@@H](OC(C)C)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,train,5,0,1,196976
pos,POS-C001196,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,8,0,1,554372
pos,POS-C001197,CC(=O)N[C@H]1[C@@H](OCc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O,train,5,0,1,109775
pos,POS-C001200,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,train,5,0,1,423970
pos,POS-C001201,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@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)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,train,8,0,1,500354
pos,POS-C001203,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,train,8,0,1,418557
pos,POS-C001204,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,10,0,1,32801
pos,POS-C001205,CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,train,5,0,1,18990
pos,POS-C001206,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,5,0,1,361233
pos,POS-C001208,CC(=O)Nc1c(C(=O)N2CCN(CCO)CC2)cnn1-c1ccccc1Cl,train,5,0,1,223476
pos,POS-C001211,CC(=O)Nc1c(C)cc(NC(=O)NC2COc3ccc(F)cc3C2)cc1C,train,8,0,1,539195
pos,POS-C001213,CC(=O)Nc1c(C)cccc1C(=O)O,train,5,0,1,1926
pos,POS-C001214,CC(=O)Nc1c(Cl)cccc1C(=O)O,train,5,0,1,445134
pos,POS-C001218,CC(=O)Nc1c2c(nn1CC(=O)NCc1ccccc1)CSC2,train,5,0,1,135594
pos,POS-C001220,CC(=O)Nc1cc(C(=O)N2CCN(c3ccccc3)CC2)ccc1C,train,7,0,1,289448
pos,POS-C001221,CC(=O)Nc1cc(C(=O)NC(C)c2ccccc2)c2ccc(C)nc2c1,train,7,0,1,311074
pos,POS-C001222,CC(=O)Nc1cc(C(=O)NC2CCC(CO)CC2)cc(C(F)(F)F)c1,train,8,0,1,469710
pos,POS-C001223,CC(=O)Nc1cc(C(=O)Nc2cnn(C)c2C(F)F)ccc1C,train,5,0,1,92498
pos,POS-C001224,CC(=O)Nc1cc(C(=O)O)ccc1C,train,5,0,1,1962
pos,POS-C001226,CC(=O)Nc1cc(NC(=O)Cc2cnn(-c3ccccc3)n2)ccc1Cl,train,5,0,1,527769
pos,POS-C001227,CC(=O)Nc1cc(NC(C)=O)cc(-c2nc3ccccc3[nH]2)c1,train,6,0,1,467121
pos,POS-C001228,CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1,train,8,0,1,405637
pos,POS-C001229,CC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ncn1,train,24,0,1,398720
pos,POS-C001230,CC(=O)Nc1cc(Oc2ccc3c(nc(Nc4ccc(F)cc4F)n3C)c2C)ccn1,train,5,0,1,330125
pos,POS-C001231,CC(=O)Nc1cc(S(=O)(=O)N2CCCC(CC3CCOC3)C2)ccc1C,train,8,0,1,271355
pos,POS-C001233,CC(=O)Nc1cc(S(=O)(=O)NC(C)(C)CCC(=O)O)ccc1F,train,5,0,1,73299
pos,POS-C001234,CC(=O)Nc1cc(S(=O)(=O)NC(CC(C)C)C(=O)O)ccc1C,train,5,0,1,514770
pos,POS-C001235,CC(=O)Nc1cc2nn(-c3ccc4c(c3)OCCO4)nc2cc1C,train,5,0,1,165188
pos,POS-C001236,CC(=O)Nc1ccc(-c2cc(C(=O)c3ccccc3)sc2N2CCOCC2)cc1,train,5,0,1,350984
pos,POS-C001238,CC(=O)Nc1ccc(-c2noc(C3CCN(C(=O)C4(c5ccccc5)CC4)CC3)n2)cc1,train,5,0,1,377436
pos,POS-C001239,CC(=O)Nc1ccc(/C=N/NC(=O)CNC(=O)c2ccccc2)cc1,train,8,0,1,529422
pos,POS-C001242,CC(=O)Nc1ccc(C(=O)CSc2cccc3cccnc23)cc1,train,5,0,1,241611
pos,POS-C001243,CC(=O)Nc1ccc(C(=O)CSc2nc(C)cs2)cc1,train,13,0,1,61503
pos,POS-C001244,CC(=O)Nc1ccc(C(=O)CSc2nnc(-c3ccccc3)n2-c2ccccc2)cc1,train,8,0,1,362500
pos,POS-C001246,CC(=O)Nc1ccc(C(=O)N(C)CC(=O)O)cc1,train,5,0,1,26809
pos,POS-C001247,CC(=O)Nc1ccc(C(=O)N2CC(N3CC4CCCC4C3)C2)cc1,train,8,0,1,266985
pos,POS-C001249,CC(=O)Nc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cc1,train,8,0,1,225602
pos,POS-C001250,CC(=O)Nc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2c2ccccc2)cc1,train,8,0,1,385794
pos,POS-C001251,CC(=O)Nc1ccc(C(=O)N2CCOC(C(=O)O)C2)cc1,train,5,0,1,66841
pos,POS-C001252,CC(=O)Nc1ccc(C(=O)NCC2(C(=O)O)CC2)cc1,train,5,0,1,66661
pos,POS-C001254,CC(=O)Nc1ccc(C(=O)NCCCN2CCOCC2)c(N2CCCCC2)c1,train,5,0,1,326772
pos,POS-C001255,CC(=O)Nc1ccc(C(=O)NCCc2ccc(C(=O)O)cc2)cc1,train,5,0,1,210736
pos,POS-C001256,CC(=O)Nc1ccc(C(=O)NCc2ccc(C3CC3)nc2)cc1,train,8,0,1,473869
pos,POS-C001257,CC(=O)Nc1ccc(C(=O)NCc2cncc(-c3ccco3)c2)cc1,train,5,0,1,243751
pos,POS-C001258,CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1,train,5,0,1,478197
pos,POS-C001260,CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1,train,8,0,1,90483
pos,POS-C001262,CC(=O)Nc1ccc(C(=O)O)nc1,train,8,0,1,438384
pos,POS-C001263,CC(=O)Nc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1,train,5,0,1,333982
pos,POS-C001265,CC(=O)Nc1ccc(C)c(S(=O)(=O)N(C)CC(=O)O)c1,train,5,0,1,29640
pos,POS-C001266,CC(=O)Nc1ccc(C)cc1N(CC(=O)c1ccccc1)S(=O)(=O)c1ccc(C)cc1,train,8,0,1,365550
pos,POS-C001268,CC(=O)Nc1ccc(C2=NN(C(C)=O)C(c3cccs3)C2)cc1,train,8,0,1,167368
pos,POS-C001269,CC(=O)Nc1ccc(C2=NNC(=O)C[C@H]2C)cc1,train,5,0,1,43442
pos,POS-C001270,CC(=O)Nc1ccc(C=NNC(=O)c2cc3ccccc3nc2C)cc1,train,8,0,1,278278
pos,POS-C001271,CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,train,5,0,1,495105
pos,POS-C001272,CC(=O)Nc1ccc(CC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)cc1,train,8,0,1,334200
pos,POS-C001273,CC(=O)Nc1ccc(CC(=O)O)cc1,train,13,0,1,1898
pos,POS-C001274,CC(=O)Nc1ccc(CCc2nc3ccc(C(=O)NC(C)Cc4ccco4)cc3[nH]2)cc1,train,8,0,1,377347
pos,POS-C001275,CC(=O)Nc1ccc(CN2C3CCC2CC(n2cccn2)C3)cc1,train,8,0,1,264772
pos,POS-C001276,CC(=O)Nc1ccc(CN2CC(n3cnc4ccccc43)C2)cc1,train,8,0,1,253704
pos,POS-C001277,CC(=O)Nc1ccc(CNC(=O)C2CCC(NC(=O)CC3CCCCC3)CC2)cn1,train,8,0,1,360823
pos,POS-C001278,CC(=O)Nc1ccc(Cc2ccc(C)c(NC(C)=O)c2)cc1C,train,5,0,1,258954
pos,POS-C001280,CC(=O)Nc1ccc(Cl)c(C(=O)O)c1,train,5,0,1,445144
pos,POS-C001281,CC(=O)Nc1ccc(F)c(C(=O)O)c1,train,5,0,1,559987
pos,POS-C001282,CC(=O)Nc1ccc(N2C[C@]34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,train,8,0,1,482826
pos,POS-C001283,CC(=O)Nc1ccc(NC(=O)C2CC(C)=CCC2C(=O)O)cc1,train,8,0,1,524797
pos,POS-C001285,CC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)cc1,train,8,0,1,379688
pos,POS-C001286,CC(=O)Nc1ccc(NC(=O)CN(C)c2nc3c(Cl)cccc3s2)cc1,train,5,0,1,205923
pos,POS-C001287,CC(=O)Nc1ccc(NC(=O)CN2CC(=O)NC2=O)cc1,train,5,0,1,42464
pos,POS-C001288,CC(=O)Nc1ccc(NC(=O)COCc2ccccc2)cc1,train,5,0,1,171502
pos,POS-C001291,CC(=O)Nc1ccc(NC(=O)Cn2c3c(c(=O)n(C4CCCCC4)c2=O)CCC3)cc1,train,7,0,1,357958
pos,POS-C001292,CC(=O)Nc1ccc(NC(=O)Cn2nc(C(=O)N3CCCCC3)c3ccccc32)cc1,train,8,0,1,355227
pos,POS-C001293,CC(=O)Nc1ccc(NC(=O)c2ccc(NC(N)=O)cc2)cc1,train,5,0,1,128194
pos,POS-C001294,CC(=O)Nc1ccc(NC(=O)c2cccc3ncn(C)c23)cc1,train,8,0,1,466866
pos,POS-C001295,CC(=O)Nc1ccc(NC(=O)c2ccoc2CN2c3ccccc3CC2C)cc1,train,8,0,1,492017
pos,POS-C001296,CC(=O)Nc1ccc(NC(=O)c2nc3ccccn3c2-c2ccc(Cl)cc2)cc1,train,5,0,1,328500
pos,POS-C001297,CC(=O)Nc1ccc(NC(=O)c2oc3ccc(C)cc3c2C)cc1,train,8,0,1,246383
pos,POS-C001298,CC(=O)Nc1ccc(NC(=S)NC(=O)C2CCCC2)cc1,train,5,0,1,103094
pos,POS-C001300,CC(=O)Nc1ccc(NC(=S)Nc2ccc(F)cc2)cc1,train,5,0,1,87743
pos,POS-C001303,CC(=O)Nc1ccc(NS(=O)(=O)c2ccccc2)cc1,train,5,0,1,61673
pos,POS-C001305,CC(=O)Nc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,train,6,0,1,162503
pos,POS-C001306,CC(=O)Nc1ccc(O)c(O)c1,train,4,0,1,439195
pos,POS-C001307,CC(=O)Nc1ccc(OC(=O)c2cccc3ccccc23)cc1,train,9,0,1,532655
pos,POS-C001308,CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,train,10,0,1,466283
pos,POS-C001309,CC(=O)Nc1ccc(OC(C)=O)cc1,train,8,0,1,2122
pos,POS-C001310,CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,train,5,0,1,466278
pos,POS-C001312,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,train,5,0,1,511422
pos,POS-C001313,CC(=O)Nc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1,train,5,0,1,245267
pos,POS-C001314,CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)c(N)c2)cc1N,train,13,0,2,135755
pos,POS-C001315,CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)cc2O)cc1,train,5,0,1,127599
pos,POS-C001316,CC(=O)Nc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1,train,8,0,1,108810
pos,POS-C001318,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cnn4c(C)nnc4c3)CC2)cc1,train,7,0,1,222563
pos,POS-C001319,CC(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,train,5,0,1,468041
pos,POS-C001320,CC(=O)Nc1ccc(S(=O)(=O)NCC2CC3CCC2C3)cc1,train,8,0,1,148518
pos,POS-C001322,CC(=O)Nc1ccc(S(=O)(=O)NCCn2cncn2)cc1,train,5,0,1,505893
pos,POS-C001324,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)C2CCCCC2)cc1,train,5,0,1,108862
pos,POS-C001325,CC(=O)Nc1ccc(S(=O)(=O)NNC(=O)c2cccc(C)c2)cc1,train,5,0,1,131420
pos,POS-C001326,CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1,train,3,0,1,171832
pos,POS-C001328,CC(=O)Nc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,train,8,0,1,339819
pos,POS-C001329,CC(=O)Nc1ccc(S(=O)(=O)n2cnc3cc(C)c(C)cc32)cc1,train,8,0,1,167981
pos,POS-C001330,CC(=O)Nc1ccc(SCCCC(=O)N2CCN(CCc3ccccc3)CC2)nn1,train,5,0,1,344657
pos,POS-C001331,CC(=O)Nc1ccc(Sc2ccccc2COC(C)=O)cc1,train,5,0,1,169528
pos,POS-C001332,CC(=O)Nc1ccc2c(c1)CN(C(=O)c1c(F)cccc1F)C(C(=O)N1CCCC1)C2,train,5,0,1,351962
pos,POS-C001333,CC(=O)Nc1ccc2c(c1)c1cc(Br)ccc1n2C,train,5,0,1,84881
pos,POS-C001335,CC(=O)Nc1ccc2nc(NC(=O)C3CCCCC3)sc2c1,train,5,0,1,138258
pos,POS-C001336,CC(=O)Nc1ccc2nc(NC(=O)CCCn3cccc3)sc2c1,train,8,0,1,172342
pos,POS-C001337,CC(=O)Nc1ccc2nc(NC(=O)c3ccco3)sc2c1,train,5,0,1,56739
pos,POS-C001338,CC(=O)Nc1ccc2oc(-c3cccc4ccccc34)nc2c1,train,6,0,1,239414
pos,POS-C001340,CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1,train,22,0,1,383832
pos,POS-C001342,CC(=O)Nc1cccc(/C(C)=N/NC(=O)c2c(-c3ccccc3Cl)noc2C)c1,train,5,0,1,541432
pos,POS-C001343,CC(=O)Nc1cccc(C(=O)O)c1,train,5,0,1,446579
pos,POS-C001345,CC(=O)Nc1cccc(C(=O)O)n1,train,8,0,1,438368
pos,POS-C001346,CC(=O)Nc1cccc(C(C)NCc2cnc3n2CCC3)c1,train,8,0,1,187440
pos,POS-C001347,CC(=O)Nc1cccc(CNC(=O)NCC2(N3CCOCC3)CCCCC2)c1,train,8,0,1,326734
pos,POS-C001348,CC(=O)Nc1cccc(NC(=O)C(C)Oc2ccc(C(C)C)cc2)c1,train,5,0,1,483921
pos,POS-C001349,CC(=O)Nc1cccc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1,train,8,0,1,330213
pos,POS-C001350,CC(=O)Nc1cccc(NC(=O)C2(c3ccc(F)cc3)CC2)c1,train,8,0,1,472410
pos,POS-C001352,CC(=O)Nc1cccc(NC(=O)C2CC2(C)C)c1C,train,8,0,1,105675
pos,POS-C001358,CC(=O)Nc1cccc(NC(=O)c2ccnc(OC3CCCC3)c2)c1,train,8,0,1,256471
pos,POS-C001359,CC(=O)Nc1cccc(NC(=S)NC(=O)Cc2ccccc2)c1,train,8,0,1,167433
pos,POS-C001360,CC(=O)Nc1cccc(O)c1,train,5,0,1,438892
pos,POS-C001362,CC(=O)Nc1cccc(Oc2nc(C)nc3sc4c(c23)CCC4)c1,train,8,0,1,207237
pos,POS-C001363,CC(=O)Nc1cccc2c(C(=O)N3CCC4(CC3)OCCO4)ccnc12,train,8,0,1,479740
pos,POS-C001364,CC(=O)Nc1cccc2c(C(=O)N3CCN(c4ccccc4Cl)CC3)ccnc12,train,5,0,1,332446
pos,POS-C001365,CC(=O)Nc1cccc2c1CCCN2C(=O)Cc1cccc(F)c1,train,8,0,1,478867
pos,POS-C001366,CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O,train,5,0,1,242850
pos,POS-C001367,CC(=O)Nc1cccc2c1ccn2CC(=O)NCCn1cccc1,train,8,0,1,218720
pos,POS-C001368,CC(=O)Nc1cccc2c1ccn2CC(=O)O,train,8,0,1,24469
pos,POS-C001370,CC(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12,train,4,0,1,275412
pos,POS-C001371,CC(=O)Nc1ccccc1C(F)(F)C(=O)O,train,5,0,1,8987
pos,POS-C001372,CC(=O)Nc1ccccc1CC(=O)O,train,5,0,1,1906
pos,POS-C001373,CC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,train,5,0,1,448251
pos,POS-C001374,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)C2CCCc3ccccc32)C1,train,8,0,1,543220
pos,POS-C001375,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)Cc2c[nH]c3cc(F)ccc23)C1,train,5,0,1,286624
pos,POS-C001376,CC(=O)Nc1cn[nH]c1C1CCCN(C(=O)Cc2coc3cc(C)c(C(C)C)cc23)C1,train,8,0,1,370322
pos,POS-C001378,CC(=O)Nc1cnn(C2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)C2)c1,train,8,0,1,322185
pos,POS-C001379,CC(=O)Nc1cnn(C2CCN(C(=O)Cc3ccc(F)cc3F)C2)c1,train,5,0,1,170659
pos,POS-C001380,CC(=O)Nc1cnn(C2CCN(C(=O)N3CCN(C)CC3)C2)c1,train,13,0,2,114031
pos,POS-C001382,CC(=O)Nc1cnn(C2CCN(C(=O)c3cc(C)cs3)C2)c1,train,8,0,1,100427
pos,POS-C001383,CC(=O)Nc1cnn(C2CCN(C(=O)c3ccncc3F)C2)c1,train,8,0,1,93116
pos,POS-C001385,CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)c2)cs1,train,7,0,1,351345
pos,POS-C001386,CC(=O)Nc1nc(C(=O)N2CCCCC2)cs1,train,8,0,1,16347
pos,POS-C001387,CC(=O)Nc1nc(C(=O)Nc2ccc3c(c2)N(C)CC3)cs1,train,5,0,1,94055
pos,POS-C001388,CC(=O)Nc1nc(C(=O)O)cs1,train,5,0,1,557593
pos,POS-C001390,CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1,train,7,0,1,65354
pos,POS-C001392,CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)s1,train,5,0,1,85922
pos,POS-C001393,CC(=O)Nc1nc(CC(=O)N2CCc3ccccc32)cs1,train,8,0,1,90614
pos,POS-C001394,CC(=O)Nc1nc(CSc2ccnc3cc(Cl)ccc23)cs1,train,8,0,1,83353
pos,POS-C001395,CC(=O)Nc1nc(CSc2nnc(-c3ccncc3)n2C)cs1,train,8,0,1,62270
pos,POS-C001396,CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1,train,9,0,1,537012
pos,POS-C001397,CC(=O)Nc1nc2c(c(-c3ccccc3)c1C#N)CCCCC2,train,8,0,1,479255
pos,POS-C001399,CC(=O)Nc1ncc(S(=O)(=O)NC(=O)c2ccccc2)s1,train,10,0,1,22753
pos,POS-C001400,CC(=O)Nc1ncc(S(=O)(=O)NCC2CC2)s1,train,5,0,1,441815
pos,POS-C001401,CC(=O)Nc1nnc(CC(=O)N/N=C/c2ccccc2)s1,train,5,0,1,451324
pos,POS-C001402,CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,train,5,0,1,452426
pos,POS-C001405,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)NCc2ccc(Br)cc2)c1,train,5,0,1,281178
pos,POS-C001407,CC(=O)Nc1sc2c(c1C(c1ccc(OC(F)F)cc1)N1CCOCC1)CCCC2,train,5,0,1,340529
pos,POS-C001408,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,5,0,1,411718
pos,POS-C001409,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)C1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,train,5,0,1,418366
pos,POS-C001410,CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[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,train,5,0,1,554528
pos,POS-C001412,CC(=O)OC(C)(C)C(=O)N1CCCCC(c2ccccc2)C1,train,5,0,1,476962
pos,POS-C001414,CC(=O)OC(C)(C)C(=O)NCC1(N2CCOCC2)CCSCC1,train,8,0,1,154937
pos,POS-C001418,CC(=O)OC(C)(C)C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,train,5,0,1,510740
pos,POS-C001420,CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1,train,5,0,1,327298
pos,POS-C001421,CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1C(=O)O,train,5,0,1,346943
pos,POS-C001423,CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C,train,5,0,1,346337
pos,POS-C001424,CC(=O)OC12CC(C)C(O)C1/C=C(/COC1OC(CO)C(O)C(O)C1O)CCC1C(/C=C(\C)C2=O)C1(C)C,train,8,0,1,401169
pos,POS-C001426,CC(=O)OC1C(C)C2C(OC3OC(CO)C(O)C(O)C3O)OC=C(C(=O)O)C2C1OC(=O)c1ccccc1,train,8,0,1,380452
pos,POS-C001427,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,5,0,1,424441
pos,POS-C001428,CC(=O)OC1C(O)/C(C)=C\C2C(OC(=O)c3ccccc3)C(C)CC2(OC(C)=O)C(OC(C)=O)C(C)C=CC(C)(C)C1OC(C)=O,train,5,0,1,415336
pos,POS-C001429,CC(=O)OC1C(O)CC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C1(C)C,train,5,0,1,382030
pos,POS-C001430,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,train,5,0,1,428074
pos,POS-C001431,CC(=O)OC1C(OC(=O)c2ccccc2)C2C(=C(C)CCC2(C)C)C23CCC(C)(C2)C(=O)CC13,train,5,0,1,403773
pos,POS-C001433,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,3,0,1,499313
pos,POS-C001434,CC(=O)OC1C(c2ccccc2)CCC(c2ccccc2)C1O,train,5,0,1,288314
pos,POS-C001435,CC(=O)OC1C=C(CO)C(=O)C(OC(=O)CC(C)C)C1C(C)C,train,5,0,1,471624
pos,POS-C001436,CC(=O)OC1CC(=O)C2(C)C3CC4=C(OC(C)CC4=O)OC3(C)CCC2C1(C)C,train,5,0,1,360450
pos,POS-C001437,CC(=O)OC1CC(C(C)(C)O)OC2CCC3(C)OC4=C(C(=O)C=C5C(C)C(OC(C)=O)C6(C)C(C)OC546)C(O)C3C12C,train,5,0,1,411470
pos,POS-C001438,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,4,0,1,422174
pos,POS-C001440,CC(=O)OC1CC2(C)C3=CCC4(C)C5C(O)C(O)C(C(C)C)C5(C)CCC4(C)C3CCC2C(C)(C)C1OC1OC(CO)C(O)C(O)C1O,train,5,0,1,418568
pos,POS-C001441,CC(=O)OC1CC2C3(C)CCC(OC(=O)CC(=O)O)C(C)(C)C3CCC2(C)C2(C)CCC(C3(C)CCC(=O)O3)C12,train,5,0,1,554489
pos,POS-C001443,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,5,0,1,381619
pos,POS-C001444,CC(=O)OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O,train,5,0,1,156380
pos,POS-C001445,CC(=O)OCC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)C3=CC[C@]12C,train,5,0,1,356538
pos,POS-C001446,CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,train,16,0,1,536592
pos,POS-C001447,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](Cl)C[C@@]21C,train,5,0,1,547717
pos,POS-C001448,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C,train,10,0,1,358361
pos,POS-C001450,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,9,0,1,359532
pos,POS-C001451,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C,train,5,0,1,548014
pos,POS-C001452,CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,train,11,0,1,360394
pos,POS-C001456,CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,train,13,0,1,388019
pos,POS-C001457,CC(=O)OCC(=O)[C@@]12OC3(CCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,train,16,0,1,400051
pos,POS-C001458,CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,train,5,0,1,360336
pos,POS-C001459,CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,train,16,0,1,74286
pos,POS-C001460,CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,train,8,0,1,392260
pos,POS-C001462,CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)C1(C)Oc3cc(-c4cccnc4)oc(=O)c3CC21,train,8,0,1,409136
pos,POS-C001463,CC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1cccnc1CCC(C)C(=O)OC(C(OC(=O)c1ccccc1)C2OC(C)=O)C4(C)O,train,15,0,2,421605
pos,POS-C001466,CC(=O)OCC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O,train,8,0,1,346895
pos,POS-C001467,CC(=O)OCC1=CCC2C(C)(C)CCCC2(C)C12CCC(C)(CC(=O)O)O2,train,5,0,1,346908
pos,POS-C001468,CC(=O)OCC1=CCC2C(C=C(C)C(=O)C3(OC(C)=O)CC(C)C(OC(=O)c4ccccc4)C3C1OC(C)=O)C2(C)C,train,5,0,1,413079
pos,POS-C001471,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,8,0,1,415168
pos,POS-C001472,CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,train,7,0,1,555034
pos,POS-C001473,CC(=O)OC[C@@]1(C)[C@@H]2C[C@H](OC(C)=O)[C@@]3(C)Oc4cc(-c5cccnc5)oc(=O)c4[C@H](O)[C@@H]3[C@@]2(C)CC[C@@H]1OC(C)=O,train,6,0,1,409130
pos,POS-C001474,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)OC3=O)[C@H]1CC[C@H](OC(C)=O)[C@]21CO1,train,8,0,1,494147
pos,POS-C001475,CC(=O)OC[C@@]12C(=O)C[C@@H](C)[C@]3(C[C@@H](c4ccoc4)O[C@H]3OC(C)=O)[C@H]1CCC[C@]21CO1,train,5,0,1,370870
pos,POS-C001476,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,train,5,0,1,425527
pos,POS-C001477,CC(=O)OC[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1,train,8,0,1,392368
pos,POS-C001478,CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@H](O)C(C)(C)C[C@H]4C5=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]5(C)CC[C@@]34C)OC[C@@H]2O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O,train,5,0,1,428458
pos,POS-C001481,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,5,0,1,351700
pos,POS-C001482,CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O,train,5,0,1,99844
pos,POS-C001483,CC(=O)OC[C@]1(C)[C@@H](OC(C)=O)CC[C@]2(C)C3Cc4c(cc(-c5cccnc5)oc4=O)O[C@]3(C)CC[C@@H]12,train,8,0,1,403444
pos,POS-C001484,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,8,0,1,410955
pos,POS-C001485,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,train,8,0,1,555082
pos,POS-C001486,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,8,0,1,555074
pos,POS-C001487,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](OC(C)=O)[C@@H]2OC(C)=O)[C@]4(C)O,train,8,0,1,416019
pos,POS-C001488,CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]14O[C@@]3(C)COC(=O)c1cccnc1CCC(C)C(=O)O[C@@H]([C@H](OC(=O)c1ccoc1)[C@@H]2OC(C)=O)C4(C)O,train,8,0,1,420046
pos,POS-C001490,CC(=O)O[C@@H](C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1)[C@H]1OC1(C)C,train,7,0,1,411924
pos,POS-C001491,CC(=O)O[C@@H](C[C@@H](C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O)[C@H]1OC1(C)C,train,8,0,1,411853
pos,POS-C001493,CC(=O)O[C@@H]1C(=O)C(C)=C(CCC(C)CC(=O)O)[C@@]2(C)CCCC(C)(C)C12,train,5,0,1,346923
pos,POS-C001495,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,5,0,1,381614
pos,POS-C001496,CC(=O)O[C@@H]1C=C2[C@H](CC[C@@]3(C)[C@@]2(O)CC[C@H]2Cc4c([nH]c5ccccc45)[C@@]23C)O[C@@H]1C(C)(C)O,train,7,0,1,403887
pos,POS-C001497,CC(=O)O[C@@H]1CC2C(/C=C(\C)C(=O)[C@@]3(O)C[C@@H](C)[C@H](OC(=O)c4ccccc4)C3/C=C/1C)C2(C)C,train,5,0,1,553525
pos,POS-C001498,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,train,4,0,1,411841
pos,POS-C001499,CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](OC2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)CC3OC4(C[C@@H](C)C3[C@@]12C)OCC1(C)OC14,train,5,0,1,417541
pos,POS-C001500,CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]4CC[C@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@@]1(C)O[C@@H]41,train,5,0,1,417557
pos,POS-C001501,CC(=O)O[C@@H]1C[C@H]2C(=O)C=C3[C@H](CC[C@]4(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]34O)[C@@]2(C)C[C@@H]1O,train,8,0,1,404620
pos,POS-C001505,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,train,8,0,1,402934
pos,POS-C001506,CC(=O)O[C@@H]1[C@@H](O)[C@H](C)O[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]1O,train,5,0,1,402580
pos,POS-C001508,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,8,0,1,425882
pos,POS-C001510,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,5,0,1,376196
pos,POS-C001512,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,train,8,0,1,411197
pos,POS-C001513,CC(=O)O[C@@H]1[C@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[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]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)C[C@H]3O)O[C@@H]1C,train,4,0,1,428407
pos,POS-C001514,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,4,0,1,428232
pos,POS-C001515,CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]3CC(C)(C)C(=O)[C@]3(OC(C)=O)C[C@@]12C,train,5,0,1,413094
pos,POS-C001516,CC(=O)O[C@@H]1c2c(C)coc2C(=O)[C@@]23O[C@@H]2CC[C@H](C)[C@@]13C,train,8,0,1,469666
pos,POS-C001519,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,5,0,1,499957
pos,POS-C001520,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)[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,8,0,1,424918
pos,POS-C001521,CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CCC4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C,train,3,0,1,417572
pos,POS-C001522,CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H]1OC1(C)C,train,5,0,1,417589
pos,POS-C001523,CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](O)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,train,5,0,1,409202
pos,POS-C001524,CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O,train,18,0,1,423137
pos,POS-C001525,CC(=O)O[C@H]1C(=O)[C@]2(C)C(O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](O)C(C)=C1C2(C)C,train,4,0,1,409217
pos,POS-C001526,CC(=O)O[C@H]1C(=O)[C@]2(C)[C@H](O)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,train,5,0,1,423142
pos,POS-C001527,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[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)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,train,8,0,1,557069
pos,POS-C001529,CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(c4cccnc4)=CC[C@@H]32)C1,train,12,0,1,388619
pos,POS-C001530,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,8,0,1,498201
pos,POS-C001531,CC(=O)O[C@H]1CC[C@H](C)[C@@]2(C)[C@H](OC(C)=O)c3c(C)coc3C(=O)[C@H]12,train,5,0,1,266336
pos,POS-C001532,CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)Oc5oc(C)cc(=O)c5C[C@H]4[C@]3(C)CC[C@H]2C1(C)C,train,8,0,1,401020
pos,POS-C001533,CC(=O)O[C@H]1C[C@@H]2C(=O)O[C@H](c3ccoc3)C[C@@]2(C)[C@@H]2C[C@@H]3C[C@@H](C(=O)O3)[C@@H]12,train,4,0,1,319195
pos,POS-C001534,CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@H]1O)C(=O)C=C1[C@@H]2CC[C@]2(C)[C@@H]([C@@](C)(O)[C@H](O)CCC(C)(C)O)CC[C@@]12O,train,5,0,1,404641
pos,POS-C001535,CC(=O)O[C@H]1C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)O[C@H](C)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,4,0,1,424511
pos,POS-C001537,CC(=O)O[C@H]1Cc2c(cc3oc(C)cc(=O)c3c2O)OC1(C)C,train,8,0,1,173692
pos,POS-C001538,CC(=O)O[C@H]1Cc2cc3c(cc2[C@H]2N(C)Cc4c(ccc5c4OCO5)[C@@]12C)OCO3,train,8,0,1,353033
pos,POS-C001539,CC(=O)O[C@H]1Cc2ccccc2N(C(N)=O)c2ccccc21,train,5,0,1,164774
pos,POS-C001540,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,train,8,0,1,389118
pos,POS-C001542,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,4,0,1,409254
pos,POS-C001543,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,5,0,1,409249
pos,POS-C001545,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](OC(C)=O)[C@@H]1O,train,5,0,1,422665
pos,POS-C001546,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1,train,5,0,1,388944
pos,POS-C001547,CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1,train,10,0,1,496465
pos,POS-C001549,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,train,13,0,1,359483
pos,POS-C001550,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,train,13,0,1,371440
pos,POS-C001551,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,train,5,0,1,547895
pos,POS-C001552,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,train,16,0,1,406614
pos,POS-C001553,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,10,0,1,549681
pos,POS-C001554,CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,train,5,0,1,372210
pos,POS-C001555,CC(=O)Oc1c(/C=N/N(C)c2ccccc2)sc2ccccc12,train,5,0,1,203976
pos,POS-C001557,CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C,train,24,0,1,196926
pos,POS-C001559,CC(=O)Oc1cc(C)cc2oc(=O)c(CC(=O)NCc3c(F)cccc3Cl)c(C)c12,train,5,0,1,329905
pos,POS-C001560,CC(=O)Oc1cc(O)c(I)c2oc(C)cc(=O)c12,train,5,0,1,35291
pos,POS-C001561,CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,train,40,0,1,282033
pos,POS-C001563,CC(=O)Oc1ccc(-c2oc3cc(OC(C)=O)cc(O)c3c(=O)c2OC(C)=O)cc1,train,8,0,1,303834
pos,POS-C001564,CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,train,16,0,1,330929
pos,POS-C001565,CC(=O)Oc1ccc(C)cc1NC(=O)CC1SC(NN=C2CCCCC2)=NC1=O,train,5,0,1,539961
pos,POS-C001566,CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,train,30,0,1,362070
pos,POS-C001567,CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,train,16,0,1,537176
pos,POS-C001568,CC(=O)Oc1ccc(N(C(C)=O)S(=O)(=O)c2cccs2)cc1,train,5,0,1,59980
pos,POS-C001570,CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,train,5,0,1,208311
pos,POS-C001571,CC(=O)Oc1ccc(NC(=O)CCC2CCCCC2)c(C(=O)O)c1,train,5,0,1,230004
pos,POS-C001572,CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1C,train,8,0,1,478053
pos,POS-C001573,CC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1C,train,5,0,1,328060
pos,POS-C001574,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(C(=O)O)ccc21,train,16,0,1,373317
pos,POS-C001575,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccc(C(=O)O)cc21,train,5,0,1,373325
pos,POS-C001576,CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21,train,5,0,1,548424
pos,POS-C001577,CC(=O)Oc1cccc(C(=O)Nc2nnc(C3CCCC3)s2)c1,train,8,0,1,131116
pos,POS-C001578,CC(=O)Oc1ccccc1-n1c(C)nc(=O)c(-c2ccccc2)c1C,train,8,0,1,277934
pos,POS-C001581,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,train,16,0,1,400158
pos,POS-C001583,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,13,0,1,344203
pos,POS-C001584,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,train,10,0,1,346255
pos,POS-C001585,CC(=O)[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@]4(C)[C@@H]3CC[C@]12C,train,13,0,1,488698
pos,POS-C001586,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,5,0,1,326986
pos,POS-C001587,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,train,5,0,1,326165
pos,POS-C001589,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,train,13,0,1,386098
pos,POS-C001591,CC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,train,8,0,1,156585
pos,POS-C001593,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O,train,4,0,1,421574
pos,POS-C001595,CC(=O)c1c(C)cc2cccc(O)c2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,261093
pos,POS-C001597,CC(=O)c1c(C)nn(CC(O)COc2ccc3cc(Br)ccc3c2)c1C,train,5,0,1,284020
pos,POS-C001600,CC(=O)c1c(N2CCCC2)nc(=S)n(-c2ccccc2)c1C,train,6,0,1,176632
pos,POS-C001601,CC(=O)c1c(N2CCOCC2)nc(=O)n(-c2ccccc2)c1C,train,8,0,1,175781
pos,POS-C001603,CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Br)ccc(Cl)c2c1=O,train,4,0,1,155811
pos,POS-C001604,CC(=O)c1c(O)c(C)c(-c2ccccc2)n(-c2ccccc2)c1=O,train,8,0,1,276988
pos,POS-C001605,CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)N)C(=O)[C@@]12C,train,8,0,1,208553
pos,POS-C001606,CC(=O)c1c(O)cc(=O)n(-c2ccccc2)c1-c1ccc(C)cc1,train,8,0,1,276970
pos,POS-C001609,CC(=O)c1cc(Cl)ccc1Oc1cc(=O)n(C)c(=O)n1C,train,5,0,1,58925
pos,POS-C001610,CC(=O)c1cc2c(CO)cc(O)cc2oc1=O,train,5,0,1,22090
pos,POS-C001611,CC(=O)c1ccc(C(=O)N2CCC(n3c(C)nc4ccccc43)C2)cc1,train,8,0,1,311133
pos,POS-C001612,CC(=O)c1ccc(C(=O)NCCn2ccc3ccoc3c2=O)cc1,train,5,0,1,204460
pos,POS-C001613,CC(=O)c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1,train,5,0,1,304493
pos,POS-C001614,CC(=O)c1ccc(C)cc1NC(C(N)=O)c1c(Cl)cccc1Cl,train,5,0,1,163230
pos,POS-C001615,CC(=O)c1ccc(CCNC(=O)COc2ccc(Cl)cc2)s1,train,5,0,1,516688
pos,POS-C001616,CC(=O)c1ccc(CCNC(=O)NCCOc2ccccc2)s1,train,8,0,1,180242
pos,POS-C001618,CC(=O)c1ccc(CCNC(=O)c2c(F)cccc2Cl)s1,train,5,0,1,85191
pos,POS-C001619,CC(=O)c1ccc(CCNS(=O)(=O)CCc2ccccc2)s1,train,5,0,1,140856
pos,POS-C001620,CC(=O)c1ccc(CCNS(=O)(=O)Cc2cccc(C)c2)s1,train,8,0,1,140861
pos,POS-C001621,CC(=O)c1ccc(N/N=C(/C(N)=O)C2=NC(C)(C)Cc3ccccc32)cc1,train,8,0,1,313703
pos,POS-C001622,CC(=O)c1ccc(N2CCN(C(=O)C3CCN(c4cc5c(nn4)CCC5)CC3)CC2)cc1,train,7,0,1,380821
pos,POS-C001623,CC(=O)c1ccc(N2CCN(C(=O)C3CN(c4cc(-n5cccn5)ncn4)C3)CC2)cc1,train,5,0,1,355328
pos,POS-C001624,CC(=O)c1ccc(N2CCN(C(=O)c3cc(N4CCCC4)ncn3)CC2)cc1,train,8,0,1,320573
pos,POS-C001625,CC(=O)c1ccc(N2CCN(C(=O)c3cccc(N4CCCS4(=O)=O)c3)CC2)cc1,train,8,0,1,339778
pos,POS-C001626,CC(=O)c1ccc(N2CCN(C(=O)c3ccnc(OC4CCCC4)c3)CC2)cc1,train,5,0,1,547552
pos,POS-C001628,CC(=O)c1ccc(NC(=O)COc2cccc3ccc(N4CCCC4)nc23)cc1,train,8,0,1,492065
pos,POS-C001632,CC(=O)c1ccc(NC(=O)c2c[nH]c3ccc(Cl)cc3c2=O)cc1,train,5,0,1,198836
pos,POS-C001633,CC(=O)c1ccc(NC(=O)c2cc(N3CCOCC3)ncn2)cc1,train,8,0,1,172582
pos,POS-C001634,CC(=O)c1ccc(NC(=O)c2ccn(C(=O)OCC(C)C)n2)cc1,train,5,0,1,176340
pos,POS-C001635,CC(=O)c1ccc(NC(=O)c2ccnc(OC3CCOCC3)c2)cc1,train,8,0,1,253169
pos,POS-C001636,CC(=O)c1ccc(O)c(CCO)c1,train,4,0,1,502804
pos,POS-C001637,CC(=O)c1ccc(OCC(=O)N2CCN(C)CC2)cc1,train,8,0,1,105887
pos,POS-C001639,CC(=O)c1ccc(OCC(O)CSc2ccccn2)cc1,train,8,0,1,132640
pos,POS-C001640,CC(=O)c1ccc(S(=O)(=O)N2CC(Cn3cncn3)C2)cc1,train,5,0,1,67328
pos,POS-C001641,CC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ncccn3)C2)cc1,train,5,0,1,131433
pos,POS-C001643,CC(=O)c1ccc(S(=O)(=O)N2CCn3nc(C4CC4)cc3C2)cc1,train,8,0,1,176177
pos,POS-C001645,CC(=O)c1ccc2[nH]cc(/C=N/NC(=O)c3ccncc3)c2c1,train,8,0,1,160002
pos,POS-C001647,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,train,13,0,1,370140
pos,POS-C001649,CC(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1cc3c(cc1Br)OCO3)N2,train,5,0,1,304734
pos,POS-C001650,CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccc(F)c(Cl)c1)[C@H](O)C(C)(C)O2,train,5,0,1,279109
pos,POS-C001651,CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC(C)C,train,18,0,1,317404
pos,POS-C001654,CC(=O)c1cccc(NC(=O)C(C)(c2ccccc2)c2ccccc2)c1,train,8,0,1,350381
pos,POS-C001657,CC(=O)c1cccc(NC(=O)CC(C)n2nc(C)nc2C)c1,train,5,0,1,519651
pos,POS-C001658,CC(=O)c1cccc(NC(=O)CCCS(=O)(=O)c2ccccc2)c1,train,5,0,1,474084
pos,POS-C001662,CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1,train,8,0,1,495745
pos,POS-C001663,CC(=O)c1cccc(NC(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c1,train,8,0,1,352708
pos,POS-C001664,CC(=O)c1cccc(NC(=O)c2cc(=O)c(OCc3ccccc3)cn2C)c1,train,5,0,1,331701
pos,POS-C001668,CC(=O)c1cccc(NC(=O)c2cccnc2OC2CCSC2)c1,train,5,0,1,210685
pos,POS-C001669,CC(=O)c1cccc(NC(=O)c2csc3c2CCC(C)C3)c1,train,8,0,1,215421
pos,POS-C001670,CC(=O)c1cccc(NC(=O)c2ncc(-c3ccccc3)o2)c1,train,5,0,1,200320
pos,POS-C001671,CC(=O)c1cccc(NC(=S)NC(=O)c2cccs2)c1,train,5,0,1,58073
pos,POS-C001674,CC(=O)c1cccc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)c1,train,8,0,1,183812
pos,POS-C001677,CC(=O)c1cn(CC(=O)N[C@@H](CC(C)C)C(=O)O)c2ccccc12,train,5,0,1,224811
pos,POS-C001678,CC(=O)c1cn(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc12,train,5,0,1,308736
pos,POS-C001679,CC(=O)c1cn(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,train,5,0,1,475706
pos,POS-C001681,CC(=O)c1cn(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c2ccccc12,train,5,0,1,334177
pos,POS-C001683,CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN(C)C)CC1,train,5,0,1,378697
pos,POS-C001686,CC(=O)c1nn(-c2ccc(F)cc2)cc1C(=O)c1cccs1,train,8,0,1,116559
pos,POS-C001687,CC(=O)c1nn(-c2cccc(C)c2)cc1C(=O)c1cccc(Br)c1,train,5,0,1,239739
pos,POS-C001689,CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1cccc2ccccc12,train,5,0,1,328341
pos,POS-C001690,CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12,train,5,0,1,383750
pos,POS-C001691,CC(=O)c1nnc(-c2ccc(C)cc2)n1Nc1ccc(C)cc1,train,5,0,1,211496
pos,POS-C001693,CC(=O)c1nnc(-c2nc3ccccc3s2)n1Nc1ccc(C)cc1,train,5,0,1,202538
pos,POS-C001696,CC(=O)c1sc(NC(=O)CCCSc2ccc(F)cc2)nc1C,train,5,0,1,130516
pos,POS-C001697,CC(=O)c1sc(NC(=O)c2ccc3c(c2)CCCC3)nc1C,train,4,0,1,523716
pos,POS-C001699,CC(=O)c1sc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)nc1C,train,8,0,1,172772
pos,POS-C001700,CC(=O)c1sc2nc(C)c3c(c2c1N)CC(C)(O)C(C(C)=O)C3c1ccccc1,train,7,0,1,353476
pos,POS-C001702,CC(=O)n1cc(C[C@H]2CCCN2C)c2cc(Br)ccc21,train,8,0,1,136486
pos,POS-C001703,CC(C#N)CN(C)C(=O)c1csc(Nc2cc(F)cc(F)c2)n1,train,7,0,1,87352
pos,POS-C001705,CC(C(=O)N(C)C1CCCCC1)S(=O)(=O)c1ccccn1,train,8,0,1,110335
pos,POS-C001706,CC(C(=O)N(C)C1CCCCC1)n1cnc2c1CCNC21CCOCC1,train,8,0,1,301861
pos,POS-C001708,CC(C(=O)N(C)[C@H]1CCO[C@@H]1c1cccnc1)n1cnc2c(N)ncnc21,train,5,0,1,530724
pos,POS-C001709,CC(C(=O)N/N=C/c1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O,train,5,0,1,535067
pos,POS-C001710,CC(C(=O)N1CC(=O)Nc2cc(C(F)(F)F)ccc21)N1CCCC2(CCN(C)CC2)C1,train,7,0,1,344093
pos,POS-C001711,CC(C(=O)N1CC2CN(c3ncccn3)CC2C1)n1cccn1,train,8,0,1,463422
pos,POS-C001712,CC(C(=O)N1CCC(COc2ccc(C(C)(C)C)nn2)C1)n1cccn1,train,8,0,1,270639
pos,POS-C001713,CC(C(=O)N1CCC(Nc2cccn3ncnc23)CC1)c1ccccc1,train,8,0,1,290373
pos,POS-C001717,CC(C(=O)N1CCCCCC1)N1CCCN(Cc2nccn2C(C)C)CC1,train,8,0,1,327654
pos,POS-C001718,CC(C(=O)N1CCCN(CC(=O)O)CC1)c1ccccc1,train,8,0,1,148205
pos,POS-C001719,CC(C(=O)N1CCCN(S(C)(=O)=O)CC1)n1cccn1,train,8,0,1,32710
pos,POS-C001720,CC(C(=O)N1CCCc2cccc(O)c21)n1cncn1,train,8,0,1,510106
pos,POS-C001721,CC(C(=O)N1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1,train,5,0,1,477182
pos,POS-C001722,CC(C(=O)N1CCN(C(=O)c2ccco2)CC1)N1C[C@@H](N)[C@H](c2ccccc2)C1,train,8,0,1,343381
pos,POS-C001723,CC(C(=O)N1CCN(Cc2ccccc2)CC1)c1ccccc1,train,5,0,1,292193
pos,POS-C001725,CC(C(=O)N1CCOCC1)N1c2cccc3cccc(c23)S1(=O)=O,train,8,0,1,171790
pos,POS-C001726,CC(C(=O)N1CCc2ccc(O)cc2C1)n1cccn1,train,8,0,1,96155
pos,POS-C001728,CC(C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1)S(C)(=O)=O,train,5,0,1,105022
pos,POS-C001729,CC(C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1)S(C)(=O)=O,train,8,0,1,75316
pos,POS-C001732,CC(C(=O)N1c2ccncc2N2CCC1C2)C1CC1,train,8,0,1,459077
pos,POS-C001733,CC(C(=O)NC(C)(C)C(=O)Nc1ccccc1)c1c(F)cccc1F,train,5,0,1,251515
pos,POS-C001734,CC(C(=O)NC(N)=O)N1CCCC(c2n[nH]c(C3CC3)n2)C1,train,8,0,1,455479
pos,POS-C001735,CC(C(=O)NC1(C#N)CCCCC1)n1nc(C(F)(F)F)ccc1=O,train,5,0,1,513685
pos,POS-C001736,CC(C(=O)NC1CC1)N1CCN(CCc2nc(-c3ccccc3)no2)CC1,train,8,0,1,298169
pos,POS-C001738,CC(C(=O)NC1CCCCC1)(c1ccccc1)c1ccccc1,train,8,0,1,320924
pos,POS-C001740,CC(C(=O)NC1CCN(CC(=O)N(C)C)CC1)c1ccc2c(c1)OCO2,train,8,0,1,270249
pos,POS-C001741,CC(C(=O)NC1CCN(CC(F)(F)F)CC1)n1cccn1,train,8,0,1,49963
pos,POS-C001742,CC(C(=O)NC1CCc2cc(Cl)ccc21)N1C(=O)C2CCCCC2C1=O,train,5,0,1,539581
pos,POS-C001744,CC(C(=O)NCC1CCOCC1)n1nc2c(cc1=O)CCC2,train,10,0,2,150710
pos,POS-C001745,CC(C(=O)NCCC1=CCCCC1)n1nc(C(F)(F)F)ccc1=O,train,8,0,1,141648
pos,POS-C001747,CC(C(=O)NCCCN1CCCC1=O)n1nc2c(cc1=O)CCC2,train,8,0,1,193375
pos,POS-C001748,CC(C(=O)NCCc1ccc(Cl)cc1)n1nc2c(cc1=O)CCC2,train,5,0,1,216131
pos,POS-C001750,CC(C(=O)NCCn1cccc1)n1nc(C(F)(F)F)ccc1=O,train,5,0,1,63590
pos,POS-C001751,CC(C(=O)NCc1ccc(C(=O)N2CCOCC2)cc1)N1CCc2ccccc21,train,8,0,1,547506
pos,POS-C001753,CC(C(=O)NCc1cccc(O)c1)N1CCN(C)CC1,train,8,0,1,112267
pos,POS-C001754,CC(C(=O)NCc1ccccc1F)n1nc(C2CC2)ccc1=O,train,5,0,1,170985
pos,POS-C001755,CC(C(=O)NCc1cccnc1N(C)C)n1nc2c(cc1=O)CCC2,train,8,0,1,229435
pos,POS-C001756,CC(C(=O)NCc1cccs1)n1nnc2ccccc2c1=O,train,10,0,1,88273
pos,POS-C001757,CC(C(=O)NCc1ccncc1)n1nc(C(F)(F)F)ccc1=O,train,8,0,1,509431
pos,POS-C001758,CC(C(=O)N[C@H]1CCOc2c(F)cccc21)c1c(F)cccc1F,train,5,0,1,203669
pos,POS-C001759,CC(C(=O)Nc1c2c(cc3c1CCC3)CCC2)N1CCOCC1,train,8,0,1,536156
pos,POS-C001760,CC(C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12,train,5,0,1,362920
pos,POS-C001762,CC(C(=O)Nc1cc(Cl)ccc1Oc1ccccc1)N(c1ccccc1)S(C)(=O)=O,train,5,0,1,332370
pos,POS-C001763,CC(C(=O)Nc1cc(OCc2ccccc2)ncn1)n1nc(C2CC2)ccc1=O,train,5,0,1,311671
pos,POS-C001764,CC(C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)N(C)CC1CCCC1O,train,8,0,1,147755
pos,POS-C001766,CC(C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C)c1ccccc1,train,8,0,1,176206
pos,POS-C001768,CC(C(=O)Nc1ccc2c(c1F)CCNC2)c1ccccc1F,train,8,0,1,209198
pos,POS-C001769,CC(C(=O)Nc1cccc(-n2ccc(C(=O)O)n2)c1)S(C)(=O)=O,train,5,0,1,64434
pos,POS-C001770,CC(C(=O)Nc1cccc(OC(F)F)c1)n1nc2c(cc1=O)CCC2,train,5,0,1,166429
pos,POS-C001772,CC(C(=O)Nc1ccccc1C#N)N1C(=O)c2ccccc2C1=O,train,5,0,1,199250
pos,POS-C001773,CC(C(=O)Nc1ccccc1C(=O)N1CCOCC1)N(c1ccccc1)S(C)(=O)=O,train,8,0,1,320286
pos,POS-C001774,CC(C(=O)Nc1ccccc1C(F)(F)F)N1CCCN(Cc2nccn2C(C)C)CC1,train,8,0,1,491081
pos,POS-C001776,CC(C(=O)Nc1ccccc1Cl)n1nc(C2CC2)ccc1=O,train,5,0,1,125582
pos,POS-C001777,CC(C(=O)Nc1ccncc1)N1C(=O)C2C3CCC(O3)C2C1=O,train,8,0,1,131205
pos,POS-C001779,CC(C(=O)Nc1cnc2c(F)cccc2c1)C1CCC(=O)N1,train,5,0,1,126457
pos,POS-C001781,CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O,train,10,0,2,505364
pos,POS-C001782,CC(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cccc1,train,8,0,1,151413
pos,POS-C001784,CC(C(=O)Nc1ncccc1O)n1nc2c(cc1=O)CCC2,train,5,0,1,457626
pos,POS-C001786,CC(C(=O)Nc1nccs1)N1CCC(CO)CC1,train,8,0,1,32033
pos,POS-C001787,CC(C(=O)Nc1nnc(CCc2ccccc2)s1)n1cnnn1,train,5,0,1,64717
pos,POS-C001789,CC(C(=O)O)C1CCC(=O)N1,train,5,0,1,431504
pos,POS-C001790,CC(C(=O)O)N(Cc1cccnc1)S(=O)(=O)c1ccsc1,train,5,0,1,42280
pos,POS-C001791,CC(C(=O)O)N1CCCCC1=O,train,8,0,1,501773
pos,POS-C001792,CC(C(=O)O)N1CCN(C(=O)OC(C)(C)C)CC1,train,5,0,1,33378
pos,POS-C001793,CC(C(=O)O)N1CCN(C(C)C(=O)NC2CC2)CC1,train,8,0,1,53300
pos,POS-C001794,CC(C(=O)O)N1CCN(S(=O)(=O)N2CCN(C)CC2)CC1,train,8,0,1,33984
pos,POS-C001795,CC(C(=O)O)N1CCN(c2cc(F)ccc2F)CC1,train,8,0,1,45022
pos,POS-C001799,CC(C(=O)O)N1CCc2ccccc2C1,train,8,0,1,28221
pos,POS-C001800,CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1,train,5,0,1,58428
pos,POS-C001803,CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,train,12,0,1,86387
pos,POS-C001806,CC(C(=O)O)c1cn(C)c2ccccc12,train,5,0,1,449581
pos,POS-C001807,CC(C(=O)O)c1cnc2ccccc2c1,train,8,0,1,23000
pos,POS-C001808,CC(C(=O)O)c1cnn(C)c1,train,8,0,1,557736
pos,POS-C001809,CC(C(=O)O)c1ncccc1F,train,5,0,1,502308
pos,POS-C001810,CC(C(=O)O)n1cc(Cl)c(C2CC2)n1,train,8,0,1,439907
pos,POS-C001813,CC(C(=O)O)n1cccn1,train,8,0,1,430562
pos,POS-C001814,CC(C(=O)O)n1ccnc1-c1ccccc1,train,8,0,1,24237
pos,POS-C001815,CC(C(=O)O)n1cnc2ccccc21,train,8,0,1,366
pos,POS-C001816,CC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,train,8,0,1,1262
pos,POS-C001817,CC(C(=O)O)n1nc(C(F)(F)F)cc1C1CC1,train,8,0,1,1270
pos,POS-C001818,CC(C(=O)O)n1nnnc1C(C)(C)C,train,8,0,1,436145
pos,POS-C001820,CC(C(=O)c1ccc(F)cc1)n1cnc(-c2ccc(F)cc2)cc1=O,train,8,0,1,239217
pos,POS-C001822,CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,train,16,0,1,323685
pos,POS-C001823,CC(C)(/C=C(\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,train,5,0,1,555457
pos,POS-C001824,CC(C)(/C=N/NC(=O)CSc1ccc2ccccc2n1)CN1CCCCC1=O,train,8,0,1,321933
pos,POS-C001826,CC(C)(C#N)c1ccc(-n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)cc1,train,10,0,1,274270
pos,POS-C001827,CC(C)(C#N)c1ccc(N2C(=O)OCc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1,train,8,0,1,404952
pos,POS-C001828,CC(C)(C#N)c1ccc(NC(=O)NC2CCCc3cn(C4CCCC4)nc32)cc1,train,8,0,1,358950
pos,POS-C001829,CC(C)(C(=O)N1CC(O)(C2CC2)C1)S(C)(=O)=O,train,5,0,1,18942
pos,POS-C001830,CC(C)(C(=O)N1CCC(CNC(=O)c2ccccn2)CC1)c1ccc(F)cc1,train,8,0,1,340593
pos,POS-C001831,CC(C)(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)c1cnc[nH]1,train,8,0,1,293558
pos,POS-C001833,CC(C)(C(=O)N1CCN(C(=O)c2cccnc2)CC1)N1CCOCC1,train,8,0,1,235366
pos,POS-C001834,CC(C)(C(=O)NC1CCCOc2cc(F)ccc21)N1CCOCC1,train,8,0,1,232823
pos,POS-C001835,CC(C)(C(=O)NC1CCOCC1)c1ccc2c(c1)OCCO2,train,8,0,1,191919
pos,POS-C001837,CC(C)(C(=O)NCC1CCC(CN)CC1)n1ccc(N)n1,train,5,0,1,515341
pos,POS-C001839,CC(C)(C(=O)NCc1ccc(OCc2cccc(F)c2)cc1)N1CCOCC1,train,8,0,1,341904
pos,POS-C001841,CC(C)(C(=O)NCc1n[nH]c(=O)[nH]1)c1cccc(C(F)(F)F)c1,train,5,0,1,63522
pos,POS-C001844,CC(C)(C(=O)O)C(=O)N1CCn2c(Cc3ccccc3F)nnc2C1,train,8,0,1,175000
pos,POS-C001845,CC(C)(C(=O)O)C(N)c1ccccc1,train,8,0,1,16854
pos,POS-C001846,CC(C)(C(=O)O)C1CCCNC1,train,8,0,1,443270
pos,POS-C001847,CC(C)(C(=O)O)N1CCCCC1,train,8,0,1,443286
pos,POS-C001848,CC(C)(C(=O)O)N1CCS(=O)(=O)CC1,train,8,0,1,436331
pos,POS-C001849,CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,train,16,0,1,410987
pos,POS-C001850,CC(C)(C(=O)O)c1ccc(NS(=O)(=O)c2cnc[nH]2)cc1,train,8,0,1,43672
pos,POS-C001851,CC(C)(C(=O)O)c1cnc[nH]1,train,8,0,1,557964
pos,POS-C001852,CC(C)(C(=O)O)c1cncnc1,train,8,0,1,434993
pos,POS-C001854,CC(C)(C(=O)O)c1csc(-c2cc(F)ccc2F)n1,train,8,0,1,36718
pos,POS-C001857,CC(C)(C(=O)O)n1cc(-c2ccccn2)nn1,train,8,0,1,13617
pos,POS-C001858,CC(C)(C(=O)O)n1cc(Cl)cn1,train,5,0,1,434158
pos,POS-C001859,CC(C)(C(=O)O)n1ccc(C2CC2)n1,train,8,0,1,502908
pos,POS-C001860,CC(C)(C(=O)O)n1cccn1,train,8,0,1,557720
pos,POS-C001863,CC(C)(C)C(=O)C(=Nc1ccc(Cl)cc1)NNc1ccc(Cl)cc1,train,5,0,1,212294
pos,POS-C001864,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,train,8,0,1,458185
pos,POS-C001865,CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,train,8,0,1,65262
pos,POS-C001867,CC(C)(C)C(=O)CN1C(=O)[C@H](NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21,train,8,0,1,403509
pos,POS-C001869,CC(C)(C)C(=O)N(CCS(=O)(=O)N1CCOCC1)Cc1ccccn1,train,8,0,1,196620
pos,POS-C001870,CC(C)(C)C(=O)N(Cc1ccccn1)c1nc2ccccc2s1,train,9,0,1,214319
pos,POS-C001872,CC(C)(C)C(=O)N1CC(Oc2ccnc(C(F)(F)F)c2)C1,train,8,0,1,68226
pos,POS-C001873,CC(C)(C)C(=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1,train,5,0,1,70996
pos,POS-C001874,CC(C)(C)C(=O)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,train,8,0,1,145015
pos,POS-C001875,CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,train,5,0,1,185852
pos,POS-C001876,CC(C)(C)C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1,train,8,0,1,268560
pos,POS-C001877,CC(C)(C)C(=O)N1CCC(C(=O)O)CC1,train,8,0,1,18888
pos,POS-C001879,CC(C)(C)C(=O)N1CCC(Nc2cc(C(F)(F)F)ncn2)CC1,train,15,0,2,107921
pos,POS-C001881,CC(C)(C)C(=O)N1CCCC(Cn2cc(C3CCCC3)nn2)C1,train,8,0,1,237761
pos,POS-C001882,CC(C)(C)C(=O)N1CCCC1C(O)(c1ccccc1)c1ccccc1,train,5,0,1,342681
pos,POS-C001883,CC(C)(C)C(=O)N1CCN(C(=O)Nc2cnns2)CC1,train,5,0,1,32223
pos,POS-C001885,CC(C)(C)C(=O)N1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,train,8,0,1,227204
pos,POS-C001886,CC(C)(C)C(=O)N1CCN(c2ccc(N3CCCCC3)nn2)CC1,train,5,0,1,237468
pos,POS-C001887,CC(C)(C)C(=O)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1,train,5,0,1,232402
pos,POS-C001888,CC(C)(C)C(=O)N1CCN(c2nc(CN3CCCCC3)cs2)CC1,train,7,0,1,477413
pos,POS-C001889,CC(C)(C)C(=O)N1CCc2cc(C(=O)O)ccc21,train,8,0,1,70213
pos,POS-C001891,CC(C)(C)C(=O)N1N=CC[C@@H]1c1ccccc1,train,8,0,1,71445
pos,POS-C001892,CC(C)(C)C(=O)N1N=CC[C@H]1c1ccccc1,train,8,0,1,71453
pos,POS-C001893,CC(C)(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1,train,5,0,1,190458
pos,POS-C001895,CC(C)(C)C(=O)NC1(C(F)(F)F)N=C2SCCN2C1=O,train,16,0,1,15588
pos,POS-C001898,CC(C)(C)C(=O)NCC(=O)N1CCOC(Cc2ccccc2)C1,train,5,0,1,477119
pos,POS-C001899,CC(C)(C)C(=O)NCC(=O)N1CCOC(c2ccccc2)C1,train,5,0,1,192597
pos,POS-C001901,CC(C)(C)C(=O)NCCC(=O)N1CCCC1Cc1ccccc1,train,8,0,1,271139
pos,POS-C001902,CC(C)(C)C(=O)NCCC(=O)Nc1nc(-c2ccc(Br)cn2)cs1,train,5,0,1,518576
pos,POS-C001903,CC(C)(C)C(=O)NCCCC(=O)O,train,5,0,1,502573
pos,POS-C001904,CC(C)(C)C(=O)NCCc1ccc(S(=O)(=O)N2CCc3cc(F)ccc32)s1,train,8,0,1,261546
pos,POS-C001905,CC(C)(C)C(=O)NCCc1nc(C23CC4CC(CC(C4)C2)C3)no1,train,8,0,1,271784
pos,POS-C001906,CC(C)(C)C(=O)NCc1ccc(C(=O)O)cc1,train,5,0,1,47657
pos,POS-C001907,CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)O)c1,train,8,0,1,507688
pos,POS-C001909,CC(C)(C)C(=O)NCc1nc(-c2ccc(N3CCCCC3)nc2)no1,train,7,0,1,233749
pos,POS-C001910,CC(C)(C)C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1,train,5,0,1,47906
pos,POS-C001913,CC(C)(C)C(=O)Nc1ccc(-c2cc(CO)ccn2)cn1,train,8,0,1,137848
pos,POS-C001914,CC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)NC2CCCCC2)cc1,train,13,0,1,326777
pos,POS-C001915,CC(C)(C)C(=O)Nc1ccc(C(=O)O)cn1,train,8,0,1,15759
pos,POS-C001916,CC(C)(C)C(=O)Nc1ccc(F)c(C(=O)O)c1,train,8,0,1,26612
pos,POS-C001917,CC(C)(C)C(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,train,8,0,1,464580
pos,POS-C001918,CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2,train,5,0,1,244207
pos,POS-C001920,CC(C)(C)C(=O)Nc1ccccc1OCCOc1ccccc1,train,7,0,1,535338
pos,POS-C001921,CC(C)(C)C(=O)Nc1ccncc1C(=O)O,train,8,0,1,15817
pos,POS-C001922,CC(C)(C)C(=O)Nc1nc(-c2cc3ccccc3o2)cs1,train,8,0,1,127019
pos,POS-C001924,CC(C)(C)C(=O)Nc1nc(CC(=O)O)cs1,train,8,0,1,447076
pos,POS-C001925,CC(C)(C)C(=O)Nc1nc(Cl)c2c(I)c[nH]c2n1,train,13,0,1,12526
pos,POS-C001926,CC(C)(C)C(=O)Nc1nc2c(s1)C[C@@H](N)CC2,train,5,0,1,32188
pos,POS-C001927,CC(C)(C)C(=O)Nc1ncc(C2CCNCC2)s1,train,8,0,1,52226
pos,POS-C001928,CC(C)(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCCO3)o1,train,8,0,1,96958
pos,POS-C001931,CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,train,16,0,1,301902
pos,POS-C001932,CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,train,34,0,1,539253
pos,POS-C001933,CC(C)(C)C(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1N,train,8,0,1,62914
pos,POS-C001934,CC(C)(C)C(NC(=O)C1CC=CC1)C(=O)O,train,8,0,1,32346
pos,POS-C001935,CC(C)(C)C(NC(=O)c1cccc(=O)[nH]1)c1ccccc1,train,5,0,1,179668
pos,POS-C001936,CC(C)(C)C(NC(=O)c1ccnc(-n2cncn2)c1)c1ccccc1,train,5,0,1,256864
pos,POS-C001937,CC(C)(C)C(NC(=O)c1ccnc2[nH]ncc12)C(F)(F)F,train,5,0,1,43184
pos,POS-C001938,CC(C)(C)C(NC(=O)c1ccnc2nccnc12)C(F)(F)F,train,5,0,1,63460
pos,POS-C001939,CC(C)(C)C(NC1=NC(=S)N(CC#N)C12CCCCC2)C(Oc1ccc(Cl)cc1)n1cncn1,train,5,0,1,370077
pos,POS-C001940,CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,train,5,0,1,520493
pos,POS-C001941,CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1)n1cncn1,train,5,0,1,98215
pos,POS-C001942,CC(C)(C)C(O)/C(=C\c1ccc(Cl)cc1Cl)n1cncn1,train,8,0,1,94937
pos,POS-C001944,CC(C)(C)C1CCC(CC(=O)O)(n2cnnn2)CC1,train,5,0,1,53046
pos,POS-C001946,CC(C)(C)C1CCC(OCC(O)CN2CCN(CCO)CC2)CC1,train,7,0,1,273408
pos,POS-C001947,CC(C)(C)C1CCN(C(=O)c2nc3cncnc3[nH]c2=O)CC1,train,8,0,1,146453
pos,POS-C001948,CC(C)(C)C1CCN(c2ncc(S(N)(=O)=O)cc2C(F)(F)F)CC1,train,8,0,1,109942
pos,POS-C001951,CC(C)(C)C1CCc2c(sc(NC(=O)CCCC(=O)O)c2C#N)C1,train,5,0,1,231018
pos,POS-C001952,CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)O)C1,train,8,0,1,223064
pos,POS-C001953,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2cccnc2)N3)C1,train,6,0,1,262560
pos,POS-C001955,CC(C)(C)C1CCc2c(sc3nc(CCC(=O)N4CCC(C(N)=O)CC4)[nH]c(=O)c23)C1,train,5,0,1,360165
pos,POS-C001956,CC(C)(C)C1CCc2nc(NC(=O)c3cccs3)sc2C1,train,8,0,1,143166
pos,POS-C001957,CC(C)(C)CC(=O)N(Cc1ccccc1F)C1CCS(=O)(=O)C1,train,8,0,1,192333
pos,POS-C001959,CC(C)(C)CC(=O)N1CCC(Oc2ncc(Cl)cn2)CC1,train,8,0,1,109886
pos,POS-C001960,CC(C)(C)CC(=O)N1CCCC1C(=O)O,train,8,0,1,18872
pos,POS-C001963,CC(C)(C)CC(=O)NCC(=O)N1CCCC1CCc1ccccc1,train,8,0,1,300804
pos,POS-C001964,CC(C)(C)CC(=O)Nc1cc(-c2cccs2)nn1-c1nc(=O)cc(-c2ccccc2)[nH]1,train,5,0,1,492150
pos,POS-C001966,CC(C)(C)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,train,16,0,1,396390
pos,POS-C001967,CC(C)(C)CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C,train,10,0,1,406926
pos,POS-C001968,CC(C)(C)CC(C)(C)NC(=O)CSc1ncc(-c2ccccc2)[nH]1,train,8,0,1,270434
pos,POS-C001971,CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1,train,5,0,1,495418
pos,POS-C001973,CC(C)(C)CC(O)CNc1ncnc2ccsc12,train,5,0,1,50454
pos,POS-C001974,CC(C)(C)CC1=C2C(=NC3=C(C(=O)CC(C)(C)C3)[C@@]2(C)c2ccccc2)NN1,train,5,0,1,549724
pos,POS-C001975,CC(C)(C)CC1CCCN1Cc1ccoc1C(=O)O,train,8,0,1,113212
pos,POS-C001976,CC(C)(C)CCC1(O)CC(C(=O)N2CCOC3(CCS(=N)(=O)CC3)C2)C1,train,8,0,1,273152
pos,POS-C001977,CC(C)(C)CCN1C[C@@H]2C(CNC(=O)c3cc(Cl)cc(Cl)c3)[C@@H]2C1,train,8,0,1,268085
pos,POS-C001978,CC(C)(C)CNC(=O)c1ccc(C(=O)O)cc1,train,8,0,1,47662
pos,POS-C001980,CC(C)(C)CNC(=O)c1ccc(C(=O)O)nc1,train,8,0,1,29304
pos,POS-C001981,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,8,0,1,403121
pos,POS-C001982,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,8,0,1,403113
pos,POS-C001984,CC(C)(C)Cc1cn[nH]c1CC(=O)O,train,8,0,1,503216
pos,POS-C001985,CC(C)(C)Cc1ncc(C(=O)O)s1,train,8,0,1,442081
pos,POS-C001988,CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21,train,5,0,1,369346
pos,POS-C001990,CC(C)(C)N(NC(=O)Nc1ccccc1)C(=O)c1ccccc1,train,5,0,1,530609
pos,POS-C001992,CC(C)(C)N1CC(c2nc3ccccc3n2CCOc2ccccc2Cl)CC1=O,train,8,0,1,355436
pos,POS-C001993,CC(C)(C)N1CCC(NC(=O)NCC2CCCO2)CC1,train,8,0,1,115304
pos,POS-C001995,CC(C)(C)N1CCC1C(=O)O,train,8,0,1,501986
pos,POS-C001996,CC(C)(C)N1CCN(C(=O)c2ccc(-c3nc[nH]n3)nc2)CC1,train,8,0,1,520661
pos,POS-C001997,CC(C)(C)N1C[C@@H](C(=O)O)[C@H](c2ccc(F)cc2F)C1,train,8,0,1,102179
pos,POS-C001999,CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,train,13,0,1,515405
pos,POS-C002001,CC(C)(C)NC(=O)C1CCN(Cc2c(F)cccc2Cl)C1,train,8,0,1,147675
pos,POS-C002002,CC(C)(C)NC(=O)C1CCN(Cc2ccc(OC(F)(F)F)cc2)C1,train,8,0,1,189518
pos,POS-C002003,CC(C)(C)NC(=O)C1CCN(Cc2cccc(C(F)(F)F)c2)C1,train,6,0,1,189510
pos,POS-C002004,CC(C)(C)NC(=O)C1CCN(Cc2cccc3ccccc23)C1,train,8,0,1,484490
pos,POS-C002005,CC(C)(C)NC(=O)C1CCN(Cc2ccccc2Br)C1,train,8,0,1,150095
pos,POS-C002006,CC(C)(C)NC(=O)C1CCN(c2cc(C#N)c3ccccc3n2)C1,train,5,0,1,259746
pos,POS-C002007,CC(C)(C)NC(=O)C1CCN(c2cc(C(F)(F)F)ncn2)C1,train,6,0,1,73194
pos,POS-C002008,CC(C)(C)NC(=O)C1CCN(c2cccc(C(F)(F)F)n2)C1,train,8,0,1,105518
pos,POS-C002010,CC(C)(C)NC(=O)C1CCN(c2cnc3cc(Cl)ccc3n2)C1,train,8,0,1,182232
pos,POS-C002011,CC(C)(C)NC(=O)C1CCN(c2nc(C(F)(F)F)cs2)C1,train,5,0,1,48624
pos,POS-C002013,CC(C)(C)NC(=O)C1CCN(c2nc3ccc(Cl)cc3o2)C1,train,8,0,1,141327
pos,POS-C002015,CC(C)(C)NC(=O)C1CCN(c2nccc(C(F)(F)F)n2)C1,train,8,0,1,73176
pos,POS-C002016,CC(C)(C)NC(=O)C1CCN(c2ncnc3sc4c(c23)CCC4)C1,train,6,0,1,232107
pos,POS-C002017,CC(C)(C)NC(=O)CC1(C(=O)O)CCCC1,train,9,0,1,33207
pos,POS-C002020,CC(C)(C)NC(=O)CCn1nc2ccccn2c1=O,train,8,0,1,49248
pos,POS-C002023,CC(C)(C)NC(=O)COc1ccc(CNCC2CCNCC2)cc1,train,8,0,1,272623
pos,POS-C002028,CC(C)(C)NC(=O)CSc1nnc2n1CCN2c1ccccc1,train,8,0,1,146944
pos,POS-C002029,CC(C)(C)NC(=O)Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2ncccc21,train,5,0,1,542253
pos,POS-C002030,CC(C)(C)NC(=O)N(CCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO)C1CCCCC1,train,8,0,1,361394
pos,POS-C002032,CC(C)(C)NC(=O)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1,train,8,0,1,236301
pos,POS-C002034,CC(C)(C)NC(=O)N1CCC(COc2ccc(C3CC3)nn2)C1,train,8,0,1,195858
pos,POS-C002037,CC(C)(C)NC(=O)N1CCCC(c2nnc(-c3ccsc3)o2)C1,train,8,0,1,149306
pos,POS-C002039,CC(C)(C)NC(=O)N1CCn2cccc2C1c1ccc(F)c(F)c1,train,8,0,1,220295
pos,POS-C002041,CC(C)(C)NC(=O)NCC(c1ccco1)N1CCc2ccccc21,train,13,0,1,266868
pos,POS-C002042,CC(C)(C)NC(=O)NCC1CCN(c2nc3ccccc3s2)CC1,train,8,0,1,531713
pos,POS-C002043,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,13,0,1,397253
pos,POS-C002044,CC(C)(C)NC(=O)Nc1cc(C(=O)O)ccc1Cl,train,5,0,1,27442
pos,POS-C002045,CC(C)(C)NC(=O)Nc1ccc(Cl)c(C(=O)O)c1,train,8,0,1,27434
pos,POS-C002047,CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,train,8,0,1,387885
pos,POS-C002050,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,14,0,1,418061
pos,POS-C002052,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C=C(C(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C,train,14,0,1,382549
pos,POS-C002054,CC(C)(C)NC(=O)c1ccc(C(=O)O)cc1,train,8,0,1,28304
pos,POS-C002055,CC(C)(C)NC(=O)c1ccc(NC(=S)NC(=O)C2CC2)cc1,train,8,0,1,520167
pos,POS-C002056,CC(C)(C)NC(=O)c1ccc(S(=O)(=O)C2CCCC2)cc1,train,5,0,1,464231
pos,POS-C002057,CC(C)(C)NC(=O)c1cccc(-c2ccncc2)c1,train,5,0,1,134426
pos,POS-C002058,CC(C)(C)NC(=O)c1cccc(NC(=O)N2CCC(N3CCNC3=O)CC2)c1,train,10,0,1,300393
pos,POS-C002059,CC(C)(C)NC(=O)c1ccccc1C(=O)O,train,16,0,1,28336
pos,POS-C002061,CC(C)(C)NC(=O)c1csc2nc(-c3ccc(F)cc3)cn12,train,16,0,1,126659
pos,POS-C002062,CC(C)(C)NC1=Nc2ccccc2CNC12CCN(C(=O)c1n[nH]c3c1CCCC3)C2,train,5,0,1,494344
pos,POS-C002063,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,train,5,0,1,196950
pos,POS-C002064,CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,train,16,0,1,152476
pos,POS-C002065,CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2,train,8,0,1,196959
pos,POS-C002066,CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1,train,16,0,1,108553
pos,POS-C002068,CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,train,21,0,1,52453
pos,POS-C002069,CC(C)(C)NCC(O)c1ccc(O)cc1Cl,train,5,0,1,31209
pos,POS-C002070,CC(C)(C)NCC(O)c1ccccc1Cl,train,24,0,1,31180
pos,POS-C002071,CC(C)(C)NC[C@@H](O)COc1ccccc1C1CCCC1,train,13,0,1,237524
pos,POS-C002073,CC(C)(C)NC[C@H](O)COc1ccccc1C1CCCC1,train,13,0,1,237516
pos,POS-C002074,CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1,train,16,0,1,452947
pos,POS-C002075,CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1,train,8,0,1,52476
pos,POS-C002077,CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O,train,5,0,1,286030
pos,POS-C002078,CC(C)(C)NCc1ccc(OCC2COc3ccccc3O2)cc1,train,5,0,1,296008
pos,POS-C002079,CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1,train,5,0,1,138989
pos,POS-C002080,CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@H](Cc3ccccc3)NC(=O)C3CCCCC3)cccc12,train,5,0,1,406605
pos,POS-C002081,CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1,train,5,0,1,458214
pos,POS-C002083,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,5,0,1,548379
pos,POS-C002084,CC(C)(C)OC(=O)CN1C(=O)C(Sc2nnc(-c3ccncc3)o2)CCc2ccccc21,train,8,0,1,353920
pos,POS-C002085,CC(C)(C)OC(=O)CN1C(=O)[C@@H](N)CCc2ccccc21,train,8,0,1,148353
pos,POS-C002086,CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1,train,8,0,1,390488
pos,POS-C002087,CC(C)(C)OC(=O)C[C@H]1C[C@@H](CCN)OC(C)(C)O1,train,8,0,1,455680
pos,POS-C002089,CC(C)(C)OC(=O)N1C2CCC1CN(c1ccnc(Cl)n1)C2,train,8,0,1,107786
pos,POS-C002090,CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(Cl)nc3c(F)c(Cl)ncc13)C2,train,10,0,1,215932
pos,POS-C002093,CC(C)(C)OC(=O)N1CC(Cc2nc(-c3ccncc3)no2)C1,train,8,0,1,143733
pos,POS-C002094,CC(C)(C)OC(=O)N1CC(Cn2nc(-c3cccnc3)ccc2=O)C1,train,5,0,1,225974
pos,POS-C002095,CC(C)(C)OC(=O)N1CC(Cn2nc(C3CC3)ccc2=O)C1,train,5,0,1,150776
pos,POS-C002096,CC(C)(C)OC(=O)N1CC(Cn2nc3c(cc2=O)CCC3)C1,train,5,0,1,150753
pos,POS-C002097,CC(C)(C)OC(=O)N1CC(Nc2ccccc2NC(=O)C2CC2)C1,train,5,0,1,233296
pos,POS-C002099,CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1c1ncc(-c2ccc3c(c2)C(F)(F)c2cc(Br)ccc2-3)[nH]1,train,8,0,1,391561
pos,POS-C002100,CC(C)(C)OC(=O)N1CC2(CCC(CN)CC2)C1,train,5,0,1,79821
pos,POS-C002101,CC(C)(C)OC(=O)N1CC2(CCNCC2)C1,train,8,0,1,33311
pos,POS-C002102,CC(C)(C)OC(=O)N1CC2CN(c3cc4c(nn3)CCC4)CC2C1,train,8,0,1,235236
pos,POS-C002103,CC(C)(C)OC(=O)N1CC2CN(c3ccc4nncn4n3)CC2C1,train,8,0,1,149792
pos,POS-C002104,CC(C)(C)OC(=O)N1CCC(C(=O)NCC(=O)c2ccc(F)c(C(F)(F)F)c2)CC1,train,5,0,1,291916
pos,POS-C002105,CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccccc2)CC1,train,5,0,1,477225
pos,POS-C002106,CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ccccc2N)C1,train,5,0,1,150812
pos,POS-C002109,CC(C)(C)OC(=O)N1CCC(CN)C(F)(F)C1,train,5,0,1,19000
pos,POS-C002110,CC(C)(C)OC(=O)N1CCC(CN)CC1,train,5,0,1,504780
pos,POS-C002111,CC(C)(C)OC(=O)N1CCC(COc2cc3c(nn2)CCC3)CC1,train,5,0,1,236114
pos,POS-C002112,CC(C)(C)OC(=O)N1CCC(COc2ccc3nccn3n2)CC1,train,8,0,1,193367
pos,POS-C002113,CC(C)(C)OC(=O)N1CCC(C[C@@H](N)C(=O)O)CC1,train,5,0,1,53627
pos,POS-C002115,CC(C)(C)OC(=O)N1CCC(N2CCCCC2)C(F)(F)C1,train,16,0,1,114650
pos,POS-C002118,CC(C)(C)OC(=O)N1CCC([C@@](C)(O)c2ccc3cnc(Cl)cc3n2)CC1,train,5,0,1,296175
pos,POS-C002119,CC(C)(C)OC(=O)N1CCC([C@H](N)C(=O)O)CC1,train,5,0,1,33383
pos,POS-C002120,CC(C)(C)OC(=O)N1CCC(c2nc(-c3ccccn3)no2)C1,train,5,0,1,143770
pos,POS-C002122,CC(C)(C)OC(=O)N1CCC(c2nccs2)CC1,train,5,0,1,51025
pos,POS-C002123,CC(C)(C)OC(=O)N1CCC(c2nnc(-c3ccccc3)o2)CC1,train,5,0,1,228494
pos,POS-C002124,CC(C)(C)OC(=O)N1CCC(c2nnc3ccc(C4CC4)nn23)CC1,train,5,0,1,233932
pos,POS-C002125,CC(C)(C)OC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,train,5,0,1,149450
pos,POS-C002126,CC(C)(C)OC(=O)N1CCC(n2ccc3c(Cl)ncnc32)C1,train,13,0,2,102095
pos,POS-C002127,CC(C)(C)OC(=O)N1CCC2(CC1)C(=O)Nc1ncccc12,train,8,0,1,145625
pos,POS-C002129,CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)c1ccccc1O2,train,5,0,1,477204
pos,POS-C002131,CC(C)(C)OC(=O)N1CCC2(CC1)C[C@H](N)CO2,train,5,0,1,53570
pos,POS-C002134,CC(C)(C)OC(=O)N1CCC2(CCC(N)C2)CC1,train,5,0,1,79784
pos,POS-C002135,CC(C)(C)OC(=O)N1CCC2(CCC(N)CC2)CC1,train,8,0,1,115158
pos,POS-C002136,CC(C)(C)OC(=O)N1CCC2(CCCCC2N)CC1,train,8,0,1,115176
pos,POS-C002137,CC(C)(C)OC(=O)N1CCC2(CCCNC2)CC1,train,16,0,1,79776
pos,POS-C002139,CC(C)(C)OC(=O)N1CCC2(CCNC2=O)CC1,train,5,0,1,52788
pos,POS-C002140,CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1,train,16,0,1,79760
pos,POS-C002141,CC(C)(C)OC(=O)N1CCC2(CN(Cc3ccccc3)C2)C1,train,8,0,1,234743
pos,POS-C002142,CC(C)(C)OC(=O)N1CCC2NCCCC2C1,train,5,0,1,53528
pos,POS-C002143,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,train,15,0,1,526864
pos,POS-C002144,CC(C)(C)OC(=O)N1CCCC(C(=O)N2CCC(n3cnc4ccccc43)C2)C1,train,8,0,1,345164
pos,POS-C002145,CC(C)(C)OC(=O)N1CCCC(C(=O)Nc2cnn(CC3COc4ccccc4O3)c2)C1,train,5,0,1,359318
pos,POS-C002146,CC(C)(C)OC(=O)N1CCCC(CCC(=O)O)C1,train,5,0,1,53437
pos,POS-C002148,CC(C)(C)OC(=O)N1CCCC(Cc2nc(-c3cnccn3)no2)C1,train,5,0,1,191509
pos,POS-C002149,CC(C)(C)OC(=O)N1CCCC(c2cccc(=O)[nH]2)C1,train,5,0,1,110325
pos,POS-C002150,CC(C)(C)OC(=O)N1CCCC(c2nc3ccccc3[nH]2)C1,train,8,0,1,470377
pos,POS-C002152,CC(C)(C)OC(=O)N1CCCC12CCCNC2,train,8,0,1,53533
pos,POS-C002153,CC(C)(C)OC(=O)N1CCCC12CN(Cc1ccccc1)C2,train,8,0,1,234735
pos,POS-C002154,CC(C)(C)OC(=O)N1CCCC1C(=O)N1CC(Oc2cccnc2)C1,train,5,0,1,476870
pos,POS-C002155,CC(C)(C)OC(=O)N1CCCC1Cn1nc(C2CC2)ccc1=O,train,5,0,1,194595
pos,POS-C002156,CC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccncc2)no1,train,8,0,1,143801
pos,POS-C002157,CC(C)(C)OC(=O)N1CCCC2(CCC(=O)N2)C1,train,5,0,1,52778
pos,POS-C002158,CC(C)(C)OC(=O)N1CCCC2(CCCC(N)C2)C1,train,5,0,1,115166
pos,POS-C002159,CC(C)(C)OC(=O)N1CCCC2(CCCNC2)C1,train,8,0,1,79834
pos,POS-C002160,CC(C)(C)OC(=O)N1CCCC2(CCNCC2)C1,train,8,0,1,79805
pos,POS-C002161,CC(C)(C)OC(=O)N1CCCC2(CNC(=O)C2)C1,train,4,0,1,52803
pos,POS-C002162,CC(C)(C)OC(=O)N1CCCC2(CNC2)C1,train,5,0,1,33319
pos,POS-C002163,CC(C)(C)OC(=O)N1CCCCC(c2cn[nH]n2)C1,train,5,0,1,53051
pos,POS-C002164,CC(C)(C)OC(=O)N1CCCCC12CCCNC2,train,8,0,1,79768
pos,POS-C002165,CC(C)(C)OC(=O)N1CCCCC12CCNC2=O,train,5,0,1,52783
pos,POS-C002166,CC(C)(C)OC(=O)N1CCCN(c2[nH]ncc2-c2ccccc2)CC1,train,7,0,1,269200
pos,POS-C002167,CC(C)(C)OC(=O)N1CCCN(c2cc(-c3ccncc3)[nH]n2)CC1,train,8,0,1,233882
pos,POS-C002168,CC(C)(C)OC(=O)N1CCC[C@@H](n2nc(I)c3c(N)ncnc32)C1,train,8,0,1,108122
pos,POS-C002169,CC(C)(C)OC(=O)N1CCC[C@@H]1c1cncc(Br)c1,train,10,0,2,454828
pos,POS-C002170,CC(C)(C)OC(=O)N1CCC[C@@H]1c1csc(N)n1,train,5,0,1,32073
pos,POS-C002171,CC(C)(C)OC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1,train,5,0,1,32679
pos,POS-C002174,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccccc2)[nH]1,train,5,0,1,227603
pos,POS-C002177,CC(C)(C)OC(=O)N1CCN(C(=O)n2ncc(-c3ccc(OC(F)(F)F)cc3)n2)C(Cc2ccccc2)C1,train,4,0,1,386167
pos,POS-C002179,CC(C)(C)OC(=O)N1CCN(Cc2ccccc2)CC1,train,5,0,1,521040
pos,POS-C002180,CC(C)(C)OC(=O)N1CCN(Cc2cnc(Cl)s2)CC1,train,5,0,1,50886
pos,POS-C002181,CC(C)(C)OC(=O)N1CCN(Cc2csc(N)n2)CC1,train,8,0,1,53056
pos,POS-C002182,CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1,train,5,0,1,476603
pos,POS-C002184,CC(C)(C)OC(=O)N1CCN(c2ccc(C3CC3)nn2)CC1,train,8,0,1,152842
pos,POS-C002185,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(-c4ccco4)n3n2)CC1,train,5,0,1,226436
pos,POS-C002186,CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,train,8,0,1,514151
pos,POS-C002187,CC(C)(C)OC(=O)N1CCN(c2cccc(-n3cc(C4CC4)nn3)n2)CC1,train,8,0,1,269585
pos,POS-C002188,CC(C)(C)OC(=O)N1CCN(c2cncc(N3CCCC3=O)n2)CC1,train,5,0,1,195080
pos,POS-C002189,CC(C)(C)OC(=O)N1CCN(c2nc(C3CC3)cc(=O)[nH]2)CC1,train,5,0,1,464798
pos,POS-C002190,CC(C)(C)OC(=O)N1CCN(c2nc3ccccc3s2)CC1,train,5,0,1,520146
pos,POS-C002192,CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)cc(Cl)cc23)CC1,train,8,0,1,178357
pos,POS-C002193,CC(C)(C)OC(=O)N1CCN(c2ncnc3cc[nH]c23)CC1,train,8,0,1,109132
pos,POS-C002194,CC(C)(C)OC(=O)N1CCNCC1c1ccccc1,train,5,0,1,110196
pos,POS-C002195,CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1,train,5,0,1,521068
pos,POS-C002196,CC(C)(C)OC(=O)N1CCNC[C@@H]1c1ccccc1,train,5,0,1,110168
pos,POS-C002197,CC(C)(C)OC(=O)N1CCNC[C@H]1Cc1ccccc1,train,5,0,1,521035
pos,POS-C002198,CC(C)(C)OC(=O)N1CCN[C@@H](C(F)(F)F)C1,train,5,0,1,5507
pos,POS-C002200,CC(C)(C)OC(=O)N1CCN[C@@H](c2ccccc2)C1,train,5,0,1,110191
pos,POS-C002201,CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccccc2)C1,train,5,0,1,521045
pos,POS-C002202,CC(C)(C)OC(=O)N1CCN[C@H](c2ccccc2)C1,train,5,0,1,110173
pos,POS-C002203,CC(C)(C)OC(=O)N1CC[C@@H](NC(=O)OCc2ccccc2)[C@@H](N)C1,train,8,0,1,236180
pos,POS-C002204,CC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)[C@H](N)C1,train,8,0,1,236196
pos,POS-C002205,CC(C)(C)OC(=O)N1CCc2[nH]c(=O)ccc2C1,train,7,0,1,48884
pos,POS-C002206,CC(C)(C)OC(=O)N1CCc2cc(N)c(Cl)cc2C1,train,5,0,1,510707
pos,POS-C002207,CC(C)(C)OC(=O)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1,train,8,0,1,336213
pos,POS-C002208,CC(C)(C)OC(=O)N1CCc2cccc(C(=O)O)c21,train,5,0,1,70452
pos,POS-C002209,CC(C)(C)OC(=O)N1CCc2nc(CO)ccc2C1,train,8,0,1,511193
pos,POS-C002211,CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3ccoc3)sc2C1,train,8,0,1,139433
pos,POS-C002212,CC(C)(C)OC(=O)N1CCc2nc(S(C)(=O)=O)ncc2C1,train,10,0,1,50407
pos,POS-C002213,CC(C)(C)OC(=O)N1CCn2c(Br)cnc2C1,train,8,0,1,17048
pos,POS-C002215,CC(C)(C)OC(=O)N1CCn2c(nc(Br)c2C(=O)O)C1,train,5,0,1,28778
pos,POS-C002217,CC(C)(C)OC(=O)N1C[C@@H](CO)O[C@@H](COCc2ccccc2)C1,train,5,0,1,236581
pos,POS-C002218,CC(C)(C)OC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1,train,5,0,1,110158
pos,POS-C002219,CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)N1CCSC1,train,5,0,1,52865
pos,POS-C002220,CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](NCc2ccccc2)C1,train,5,0,1,152492
pos,POS-C002221,CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(C#N)N2Cc1ccccc1,train,8,0,1,227726
pos,POS-C002223,CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CCSC1,train,10,0,1,52845
pos,POS-C002225,CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(C#N)N2Cc1ccccc1,train,8,0,1,227637
pos,POS-C002227,CC(C)(C)OC(=O)N1Cc2[nH]nc(I)c2C1,train,5,0,1,4292
pos,POS-C002228,CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)Nc1ccc(Br)cc1N,train,10,0,2,230061
pos,POS-C002229,CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2ccc(Br)cc2[nH]1,train,8,0,1,223249
pos,POS-C002230,CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NNc1ncnc2ccccc12,train,8,0,1,367589
pos,POS-C002231,CC(C)(C)OC(=O)NC(Cc1ccccc1)c1nccs1,train,5,0,1,142319
pos,POS-C002232,CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)O,train,8,0,1,48981
pos,POS-C002234,CC(C)(C)OC(=O)NC1CCCC12CCNCC2,train,8,0,1,79797
pos,POS-C002236,CC(C)(C)OC(=O)NC1CCCN(c2ncccc2N)C1,train,8,0,1,113820
pos,POS-C002238,CC(C)(C)OC(=O)NC1CCN(C2CCCC2)CC1,train,5,0,1,115171
pos,POS-C002239,CC(C)(C)OC(=O)NC1CCN(C2CCS(=O)(=O)C2)CC1,train,13,0,1,79909
pos,POS-C002242,CC(C)(C)OC(=O)NC1CCN(c2cc(C(F)(F)F)ncn2)CC1,train,8,0,1,108015
pos,POS-C002244,CC(C)(C)OC(=O)NC1CNCC1c1ccccc1,train,5,0,1,110163
pos,POS-C002248,CC(C)(C)OC(=O)NCC1CNc2ccccc2C1,train,5,0,1,110186
pos,POS-C002249,CC(C)(C)OC(=O)NCCCC#Cc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,5,0,1,356962
pos,POS-C002250,CC(C)(C)OC(=O)NCCCCn1nc(I)c2c(N)ncnc21,train,8,0,1,76644
pos,POS-C002251,CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1,train,5,0,1,477281
pos,POS-C002252,CC(C)(C)OC(=O)NCCCNc1ncc(Br)cn1,train,5,0,1,506231
pos,POS-C002253,CC(C)(C)OC(=O)NCCCOc1ccc(-c2ccccn2)cc1,train,5,0,1,264245
pos,POS-C002254,CC(C)(C)OC(=O)NCCN1Cc2cc(Cl)ccc2OCC1=O,train,5,0,1,144801
pos,POS-C002255,CC(C)(C)OC(=O)NCCNc1nc2cc(Cl)ccc2o1,train,5,0,1,70935
pos,POS-C002258,CC(C)(C)OC(=O)NCCc1nc(C(=O)O)cs1,train,5,0,1,17511
pos,POS-C002259,CC(C)(C)OC(=O)NC[C@@H](N)Cc1ccccc1,train,5,0,1,77859
pos,POS-C002261,CC(C)(C)OC(=O)NCc1cccc2c1CN(Cc1ccccc1)C2,train,5,0,1,488125
pos,POS-C002262,CC(C)(C)OC(=O)NCc1cn(Cc2ccccc2F)nn1,train,10,0,1,102505
pos,POS-C002265,CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2,train,16,0,2,452513
pos,POS-C002266,CC(C)(C)OC(=O)N[C@@H](CO)Cc1c[nH]c2ccccc12,train,5,0,1,148361
pos,POS-C002267,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,train,8,0,1,494321
pos,POS-C002269,CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1,train,5,0,1,299074
pos,POS-C002270,CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,train,5,0,1,504688
pos,POS-C002271,CC(C)(C)OC(=O)N[C@@H]1CCN(Cc2ccccc2)C1,train,7,0,1,521060
pos,POS-C002272,CC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)CC12CC2,train,8,0,1,234782
pos,POS-C002274,CC(C)(C)OC(=O)N[C@H](CN)Cc1ccccc1,train,5,0,1,77854
pos,POS-C002276,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,5,0,1,415326
pos,POS-C002278,CC(C)(C)OC(=O)N[C@H]1CNC[C@@H](C(F)(F)F)C1,train,5,0,1,18671
pos,POS-C002280,CC(C)(C)OC(=O)Nc1cc2cn[nH]c2cc1Br,train,8,0,1,26115
pos,POS-C002281,CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(=O)NO)no2)cc1,train,8,0,1,345331
pos,POS-C002282,CC(C)(C)OC(=O)Nc1ccc(C(N)CC(=O)O)cc1,train,5,0,1,455254
pos,POS-C002284,CC(C)(C)OC(=O)Nc1ccc(S(C)(=N)=O)cc1,train,8,0,1,31410
pos,POS-C002285,CC(C)(C)OC(=O)Nc1ccc2ncc(Br)n2c1,train,8,0,1,26099
pos,POS-C002286,CC(C)(C)OC(=O)Nc1cccc(S(C)(=N)=O)c1,train,5,0,1,31418
pos,POS-C002287,CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(N)cc1,train,5,0,1,221216
pos,POS-C002289,CC(C)(C)OC(=O)Nc1nc(=O)c2ncn(CC(=O)O)c2[nH]1,train,5,0,1,27992
pos,POS-C002290,CC(C)(C)OC(=O)[C@@]12CNC[C@@H]1CN(c1ccccc1)C2,train,8,0,1,470959
pos,POS-C002294,CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F,train,8,0,1,268179
pos,POS-C002303,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1OCCOCCOCCOCCOCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,4,0,1,421582
pos,POS-C002304,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO,train,7,0,1,314024
pos,POS-C002306,CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1,train,8,0,1,538036
pos,POS-C002307,CC(C)(C)SCc1nnc2sc(-c3ccc4c(c3)OCO4)nn12,train,8,0,1,94314
pos,POS-C002311,CC(C)(C)[C@@H]1COC(c2ccc3cccnc3n2)=N1,train,8,0,1,458310
pos,POS-C002312,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,train,12,0,1,417929
pos,POS-C002313,CC(C)(C)[C@H](N)C(=O)NCc1cccc(Cn2cnc3ccccc32)c1,train,5,0,1,543114
pos,POS-C002314,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,train,8,0,1,359965
pos,POS-C002315,CC(C)(C)[C@H]1COC(C(C#N)C2=N[C@@H](C(C)(C)C)CO2)=N1,train,6,0,1,153553
pos,POS-C002316,CC(C)(C)[C@H]1COC(c2cccc(C3=N[C@@H](C(C)(C)C)CO3)c2)=N1,train,5,0,1,540558
pos,POS-C002318,CC(C)(C)[Si](C)(C)Oc1ccc2oc(=O)c3c(c2c1)CCCN3,train,6,0,1,234260
pos,POS-C002319,CC(C)(C)[Si](OCCCN)(c1ccccc1)c1ccccc1,train,5,0,1,271023
pos,POS-C002323,CC(C)(C)c1[nH]ncc1C(=O)O,train,9,0,1,558336
pos,POS-C002324,CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1,train,6,0,1,380632
pos,POS-C002325,CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1,train,12,0,1,403059
pos,POS-C002326,CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCNC(=O)C3(C)C)nc12,train,15,0,1,355596
pos,POS-C002327,CC(C)(C)c1cc(/C=C(\C#N)C(N)=S)cc(C(C)(C)C)c1O,train,5,0,1,231469
pos,POS-C002328,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,8,0,1,388003
pos,POS-C002331,CC(C)(C)c1cc(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)n[nH]1,train,8,0,1,285365
pos,POS-C002332,CC(C)(C)c1cc(C(=O)Nc2nc3ccccc3s2)ccn1,train,6,0,1,168474
pos,POS-C002335,CC(C)(C)c1cc(CN2CCCCC2)cc(C(C)(C)C)c1O,train,7,0,1,485213
pos,POS-C002336,CC(C)(C)c1cc(Cn2cnc3sccc3c2=O)no1,train,7,0,1,64047
pos,POS-C002337,CC(C)(C)c1cc(N2CCCC2)n2ncc(-c3ccccc3)c2n1,train,5,0,1,484002
pos,POS-C002338,CC(C)(C)c1cc(N2CCN(Cc3csc(C4CC4)n3)CC2)ncn1,train,8,0,1,480927
pos,POS-C002339,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1,train,8,0,1,352649
pos,POS-C002340,CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,train,13,0,1,402867
pos,POS-C002341,CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2cccc(F)c2)n1,train,8,0,1,390948
pos,POS-C002342,CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2ccccc2)n1,train,24,0,1,391137
pos,POS-C002346,CC(C)(C)c1cc(Nc2ccc(C(N)=O)cc2)nc(C2CC2)n1,train,4,0,1,475619
pos,POS-C002349,CC(C)(C)c1ccc(-c2nc3nc(CNc4ccc(Br)cc4)cc(=O)n3[nH]2)cc1,train,5,0,1,333260
pos,POS-C002351,CC(C)(C)c1ccc(-c2nnc(NC(=O)c3cccs3)s2)cc1,train,8,0,1,168655
pos,POS-C002353,CC(C)(C)c1ccc(-c2nnc3sc(-c4cnccn4)nn23)cc1,train,5,0,1,165727
pos,POS-C002354,CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3c(c2)OCCO3)cc1,train,8,0,1,316528
pos,POS-C002357,CC(C)(C)c1ccc(=O)n(C2CCN(c3ccncc3Cl)CC2)n1,train,7,0,1,226826
pos,POS-C002358,CC(C)(C)c1ccc(=O)n(CC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)n1,train,8,0,1,490616
pos,POS-C002359,CC(C)(C)c1ccc(=O)n(CC2CCN(CC3(O)CCOCC3)CC2)n1,train,8,0,1,302081
pos,POS-C002360,CC(C)(C)c1ccc(=O)n(CC2CCN(S(C)(=O)=O)CC2)n1,train,8,0,1,114396
pos,POS-C002361,CC(C)(C)c1ccc(=O)n(CC2CN(C3CCCCC3O)C2)n1,train,6,0,1,237333
pos,POS-C002362,CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,train,16,0,1,410963
pos,POS-C002363,CC(C)(C)c1ccc(C(=O)N2CC(Nc3ccncn3)C2)cc1,train,8,0,1,475565
pos,POS-C002364,CC(C)(C)c1ccc(C(=O)N2CC(Oc3ccncc3)C2)cc1,train,8,0,1,259002
pos,POS-C002365,CC(C)(C)c1ccc(C(=O)N2CCNCC(O)C2)cc1,train,8,0,1,520921
pos,POS-C002366,CC(C)(C)c1ccc(C(=O)NC(=S)NCC2CCCO2)cc1,train,8,0,1,192401
pos,POS-C002367,CC(C)(C)c1ccc(C(=O)NC(=S)NCc2ccco2)cc1,train,4,0,1,524525
pos,POS-C002371,CC(C)(C)c1ccc(C(=O)NCC2(O)CSCCSC2)cc1,train,4,0,1,195192
pos,POS-C002373,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccs2)cc1,train,5,0,1,229726
pos,POS-C002375,CC(C)(C)c1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1,train,8,0,1,480461
pos,POS-C002376,CC(C)(C)c1ccc(C(=O)NN2C(=O)c3ccccc3C2=O)cc1,train,5,0,1,246454
pos,POS-C002379,CC(C)(C)c1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1,train,8,0,1,353368
pos,POS-C002380,CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3ccc4nncn4n3)c2)cc1,train,5,0,1,544994
pos,POS-C002381,CC(C)(C)c1ccc(C(=O)Nc2nnc(-c3ccco3)s2)cc1,train,5,0,1,167510
pos,POS-C002382,CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,train,13,0,1,411205
pos,POS-C002383,CC(C)(C)c1ccc(C2(NC(=O)CN3CCS(=O)(=O)CC3)CCCC2)cc1,train,5,0,1,326665
pos,POS-C002384,CC(C)(C)c1ccc(C2CC2C(=O)N/N=C/c2cccc(F)c2)cc1,train,5,0,1,542399
pos,POS-C002385,CC(C)(C)c1ccc(C2CCCN2C(=O)C[C@@H]2NC(=O)NC2=O)cc1,train,8,0,1,267069
pos,POS-C002386,CC(C)(C)c1ccc(C2NC(=O)C(O)=C2C(=O)c2cccs2)cc1,train,5,0,1,250804
pos,POS-C002387,CC(C)(C)c1ccc(CN(C(=O)Nc2ccccc2)C2CCS(=O)(=O)C2)cc1,train,8,0,1,343091
pos,POS-C002388,CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1,train,8,0,1,378812
pos,POS-C002389,CC(C)(C)c1ccc(CN2C(=O)CSc3ccccc32)cc1,train,5,0,1,257837
pos,POS-C002390,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,train,13,0,1,399533
pos,POS-C002391,CC(C)(C)c1ccc(CNCC2(O)CCS(=O)(=O)CC2)s1,train,5,0,1,114568
pos,POS-C002392,CC(C)(C)c1ccc(CSc2nnnn2-c2ccccc2F)cc1,train,8,0,1,473661
pos,POS-C002393,CC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)cc2C(=O)NO)cc1,train,15,0,1,312268
pos,POS-C002394,CC(C)(C)c1ccc(N(C(=O)c2cnc[nH]2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,train,8,0,1,395117
pos,POS-C002395,CC(C)(C)c1ccc(N2CC3CN(C(=O)C4CCCO4)CC3C2)nn1,train,6,0,1,536743
pos,POS-C002396,CC(C)(C)c1ccc(N2CC3CN(C4CCN(CC(F)(F)F)C4=O)CC3C2)nn1,train,7,0,1,298610
pos,POS-C002398,CC(C)(C)c1ccc(N2CC3CN(S(=O)(=O)CCC(F)(F)F)CC3C2)nn1,train,4,0,1,194120
pos,POS-C002399,CC(C)(C)c1ccc(N2CC3CN(c4ccc(C#N)nc4)CC3C2)nn1,train,6,0,1,293491
pos,POS-C002400,CC(C)(C)c1ccc(N2CC3CN(c4nc5cnccc5s4)CC3C2)nn1,train,5,0,1,293736
pos,POS-C002402,CC(C)(C)c1ccc(N2CCN(c3ccc(C#N)nc3)CC2)nn1,train,5,0,1,530939
pos,POS-C002403,CC(C)(C)c1ccc(N2CCN(c3ncc(F)cn3)CC2)nn1,train,5,0,1,145196
pos,POS-C002404,CC(C)(C)c1ccc(N2CCN(c3ncnc4[nH]ncc34)CC2)nn1,train,8,0,1,189211
pos,POS-C002405,CC(C)(C)c1ccc(NC(=O)CSc2nccc(=O)[nH]2)cc1,train,8,0,1,138179
pos,POS-C002406,CC(C)(C)c1ccc(NC(=O)N2CC(Cn3ccnn3)C2)cc1,train,8,0,1,191013
pos,POS-C002407,CC(C)(C)c1ccc(NC(=O)N2CC(N3CCNC(=O)C3)C2)cc1,train,5,0,1,235223
pos,POS-C002409,CC(C)(C)c1ccc(NC(=O)N2CCN(Cc3nnnn3-c3ccc(F)cc3)CC2)cc1,train,5,0,1,357608
pos,POS-C002410,CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1,train,5,0,1,294383
pos,POS-C002411,CC(C)(C)c1ccc(NC(=O)NCC2(N3CCOCC3)CCC2)cc1,train,8,0,1,301555
pos,POS-C002412,CC(C)(C)c1ccc(NC(=O)NCC2(O)CCOCC2)cc1,train,5,0,1,526732
pos,POS-C002413,CC(C)(C)c1ccc(NC(=O)NCC2CC(=O)N(c3ccccc3)C2)cc1,train,8,0,1,546150
pos,POS-C002414,CC(C)(C)c1ccc(NC(=O)NCC2CN(c3ccc(F)cc3)C(=O)O2)cc1,train,8,0,1,317264
pos,POS-C002415,CC(C)(C)c1ccc(OCC(=O)NCCN2CCOCC2)cc1,train,8,0,1,236783
pos,POS-C002417,CC(C)(C)c1ccc(OCC(=O)Nc2cccc3ncccc23)cc1,train,8,0,1,313082
pos,POS-C002418,CC(C)(C)c1ccc(OCC(O)CNC2CCCC2)cc1,train,7,0,1,237550
pos,POS-C002420,CC(C)(C)c1ccc(OCC2CCN(C(=O)CC3COc4ccccc4O3)C2)nn1,train,8,0,1,358885
pos,POS-C002421,CC(C)(C)c1ccc(OCC2CCN(CC3CCOC3)CC2)nn1,train,5,0,1,272618
pos,POS-C002422,CC(C)(C)c1ccc(OCC2CCN(Cc3csc(C4CC4)n3)CC2)nn1,train,5,0,1,325892
pos,POS-C002423,CC(C)(C)c1ccc(OCC2CCN(S(=O)(=O)C3CC3)C2)nn1,train,8,0,1,465030
pos,POS-C002424,CC(C)(C)c1ccc(OCC2CCN(c3cccnc3C#N)C2)nn1,train,8,0,1,262939
pos,POS-C002425,CC(C)(C)c1ccc(OCC2CCN(c3cnccn3)C2)nn1,train,8,0,1,191034
pos,POS-C002426,CC(C)(C)c1ccc(OCCNC(=S)Nc2ccccc2)cc1,train,13,0,1,264614
pos,POS-C002427,CC(C)(C)c1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1,train,8,0,1,479320
pos,POS-C002428,CC(C)(C)c1ccc(Oc2nnnn2-c2ccc(C(N)=O)cc2)cc1,train,10,0,1,215010
pos,POS-C002430,CC(C)(C)c1ccc(S(=O)(=O)N2CCC(n3nccn3)CC2)cc1,train,5,0,1,526459
pos,POS-C002431,CC(C)(C)c1ccc(S(=O)(=O)N2CCc3nc[nH]c3C2)cc1,train,16,0,2,519972
pos,POS-C002432,CC(C)(C)c1ccc(S(=O)(=O)NC(=O)C2CC=CCC2)s1,train,5,0,1,109443
pos,POS-C002436,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-n3ccnc3)cc2)cc1,train,8,0,1,256183
pos,POS-C002437,CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1,train,15,0,1,332345
pos,POS-C002438,CC(C)(C)c1ccc(S(=O)(=O)Nc2cnn(C3CCOC3)c2)cc1,train,8,0,1,190421
pos,POS-C002439,CC(C)(C)c1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,train,8,0,1,370183
pos,POS-C002440,CC(C)(C)c1ccc(SCC(=O)Nc2ccccn2)cc1,train,8,0,1,469176
pos,POS-C002442,CC(C)(C)c1ccc2nnc(C3CCN(C(=O)Cc4cccc(C(F)(F)F)c4)CC3)n2n1,train,8,0,1,355561
pos,POS-C002443,CC(C)(C)c1ccc2nnc(C3CCN(c4ncccc4C(F)(F)F)CC3)n2n1,train,8,0,1,288951
pos,POS-C002444,CC(C)(C)c1ccc2nnc(C3CCNCC3)n2n1,train,5,0,1,455420
pos,POS-C002445,CC(C)(C)c1ccccc1OCC(=O)N/N=C/c1ccncc1,train,8,0,1,530633
pos,POS-C002446,CC(C)(C)c1ccccc1OCCCCCN1CCNCC1,train,15,0,1,272847
pos,POS-C002447,CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,350631
pos,POS-C002449,CC(C)(C)c1ccnc(N2CCCN(C(N)=O)CC2)n1,train,8,0,1,78772
pos,POS-C002450,CC(C)(C)c1ccnc(N2CCOC(c3ccco3)C2)n1,train,6,0,1,145324
pos,POS-C002451,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)C2CCOCC2)nn1,train,8,0,1,481126
pos,POS-C002452,CC(C)(C)c1cn(C2CC3CCC(C2)N3C(=O)c2cscn2)nn1,train,5,0,1,470670
pos,POS-C002454,CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2ccccn2)nn1,train,8,0,1,270482
pos,POS-C002456,CC(C)(C)c1cn(C2CC3CCC(C2)N3c2cccc(C#N)n2)nn1,train,5,0,1,265976
pos,POS-C002458,CC(C)(C)c1cn(C2CC3CCC(C2)N3c2ncncc2F)nn1,train,5,0,1,189752
pos,POS-C002459,CC(C)(C)c1cn2nc(C(=O)N3CCCC3C(N)=O)ccc2n1,train,7,0,1,146595
pos,POS-C002460,CC(C)(C)c1cn2nc(C(=O)N3CCc4sccc4C3)ccc2n1,train,8,0,1,219489
pos,POS-C002461,CC(C)(C)c1cn2nc(C(=O)N3Cc4ccccc4C3)ccc2n1,train,5,0,1,253776
pos,POS-C002462,CC(C)(C)c1cn2nc(C(=O)NCC3CCCO3)ccc2n1,train,7,0,1,149095
pos,POS-C002463,CC(C)(C)c1cn2nc(C(=O)NCc3ccccc3F)ccc2n1,train,6,0,1,213241
pos,POS-C002464,CC(C)(C)c1cn2nc(OCC3CCN(C(=O)NC4CCOCC4)CC3)ccc2n1,train,8,0,1,346525
pos,POS-C002465,CC(C)(C)c1cnc(CCC(=O)O)o1,train,8,0,1,447182
pos,POS-C002466,CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1,train,8,0,1,193293
pos,POS-C002467,CC(C)(C)c1cnc(NC(=O)NC2CC(O)C2(C)C)s1,train,8,0,1,455563
pos,POS-C002470,CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCCCN3CCCC3=O)c2)n1,train,8,0,1,233369
pos,POS-C002471,CC(C)(C)c1csc(-c2csc(S(=O)(=O)NCc3ccc4c(c3)OCO4)c2)n1,train,6,0,1,253303
pos,POS-C002472,CC(C)(C)c1csc(C2CN(C(=O)NC3CCCCC3)CCO2)n1,train,8,0,1,237354
pos,POS-C002473,CC(C)(C)c1csc(C2CN(C(=O)c3ccncc3Cl)CCO2)n1,train,8,0,1,178483
pos,POS-C002474,CC(C)(C)c1csc(CNc2nc(-c3cccnc3)nc3c2CCC3)n1,train,5,0,1,290857
pos,POS-C002475,CC(C)(C)c1csc(NC(=O)C2C3CCC(O3)C2C(=O)O)n1,train,5,0,1,106090
pos,POS-C002476,CC(C)(C)c1csc(NC(=O)CC2(n3cccc3)CCOCC2)n1,train,8,0,1,233098
pos,POS-C002477,CC(C)(C)c1csc(NC(=O)CS(=O)(=O)c2ccccc2)n1,train,8,0,1,99493
pos,POS-C002480,CC(C)(C)c1csc(NC(=O)CSc2nnc(N)s2)n1,train,8,0,1,16812
pos,POS-C002482,CC(C)(C)c1csc(SCC(=O)Nc2nccs2)n1,train,8,0,1,27969
pos,POS-C002483,CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,train,6,0,1,497359
pos,POS-C002484,CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1,train,24,0,1,349006
pos,POS-C002488,CC(C)(C)c1nc(CC(=O)O)cs1,train,8,0,1,442073
pos,POS-C002489,CC(C)(C)c1nc(CCNC(=O)N2CCC3(CCO3)CC2)cs1,train,8,0,1,526811
pos,POS-C002491,CC(C)(C)c1nc(CN2CCCS2(=O)=O)no1,train,5,0,1,5562
pos,POS-C002494,CC(C)(C)c1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1,train,6,0,1,203685
pos,POS-C002495,CC(C)(C)c1nc2ccccc2c(=O)n1N1C(=O)c2ccccc2C1=O,train,6,0,1,276757
pos,POS-C002496,CC(C)(C)c1nc2ccccc2n1C1CN(C(=O)C2CCCCO2)C1,train,7,0,1,297914
pos,POS-C002497,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2cccnc2)C1,train,8,0,1,484007
pos,POS-C002498,CC(C)(C)c1nc2ccccc2n1C1CN(Cc2nnc3n2CCC3)C1,train,5,0,1,540348
pos,POS-C002499,CC(C)(C)c1nc2ccccc2n1C1CN(S(=O)(=O)C2CC2)C1,train,8,0,1,189850
pos,POS-C002500,CC(C)(C)c1nc2ccccc2n1C1CN(c2ccnc(C3CC3)n2)C1,train,6,0,1,320365
pos,POS-C002501,CC(C)(C)c1nc2ccccc2n1C1CN(c2nccc(C(F)(F)F)n2)C1,train,8,0,1,251773
pos,POS-C002503,CC(C)(C)c1ncc(C(=O)NCC2CCCO2)s1,train,8,0,1,51004
pos,POS-C002505,CC(C)(C)c1ncc(NC(=O)C2CCOCC2)cn1,train,8,0,1,76690
pos,POS-C002506,CC(C)(C)c1ncc(NC(=O)N2CCCC(N3CCCC3)C2)cn1,train,5,0,1,237455
pos,POS-C002508,CC(C)(C)c1ncnc(N2CCN(c3ncncc3F)CC2)c1F,train,5,0,1,463147
pos,POS-C002509,CC(C)(C)c1ncsc1C(=O)O,train,8,0,1,435478
pos,POS-C002511,CC(C)(C)c1nnc(C(=O)NCC2CCC3(CCOCC3)O2)o1,train,8,0,1,153580
pos,POS-C002513,CC(C)(C)c1nnc(CN2CCCC2c2ccccc2Cl)o1,train,16,0,1,185857
pos,POS-C002514,CC(C)(C)c1nnc(CNC(=O)NCC2(N3CCOCC3)CCCCC2)s1,train,8,0,1,273096
pos,POS-C002515,CC(C)(C)c1nnc(N2CCCC(NS(=O)(=O)C3CC3)C2)s1,train,6,0,1,79430
pos,POS-C002516,CC(C)(C)c1nnc(N2CCN(c3ccccc3F)CC2)s1,train,6,0,1,145190
pos,POS-C002517,CC(C)(C)c1nnc(N2CCN(c3ncccn3)CC2)s1,train,8,0,1,511246
pos,POS-C002518,CC(C)(C)c1nnc(NC(=O)c2sccc2Br)s1,train,5,0,1,12385
pos,POS-C002522,CC(C)(C)c1nnc2sc(C3COc4ccccc4O3)nn12,train,8,0,1,94265
pos,POS-C002523,CC(C)(C)c1noc(C2CC(=O)N(Cc3ccc4c(c3)OCO4)C2)n1,train,10,0,2,221605
pos,POS-C002524,CC(C)(C)c1noc(C2CC(=O)N(Cc3cccs3)C2)n1,train,5,0,1,103012
pos,POS-C002525,CC(C)(C)c1noc(CCC(=O)N2CCCC2)n1,train,8,0,1,51911
pos,POS-C002526,CC(C)(C)c1noc(Cc2nnc(-c3ccc(F)cc3)o2)n1,train,5,0,1,90117
pos,POS-C002529,CC(C)(C)c1nsc(NC(=O)N[C@@H]2C=C[C@H](CO)C2)n1,train,5,0,1,51523
pos,POS-C002530,CC(C)(C)c1nsc(NC(=O)c2ccccc2Br)n1,train,8,0,1,41027
pos,POS-C002532,CC(C)(C)c1ocnc1C(=O)O,train,5,0,1,435535
pos,POS-C002534,CC(C)(C)n1cc(-c2cccc3[nH]c(=O)[nH]c23)cn1,train,21,0,1,66982
pos,POS-C002535,CC(C)(C)n1cc(C(=O)N(CC(F)(F)F)C2CCC2)nn1,train,8,0,1,49951
pos,POS-C002536,CC(C)(C)n1cc(C(=O)N2CC(CO)c3ccccc32)nn1,train,5,0,1,519328
pos,POS-C002538,CC(C)(C)n1cc(C(=O)NC2(C(=O)O)CCCCCC2)cn1,train,5,0,1,464864
pos,POS-C002539,CC(C)(C)n1cc(C(=O)NCC2CCCCO2)nn1,train,8,0,1,53020
pos,POS-C002540,CC(C)(C)n1cc(C(=O)NS(=O)(=O)C2CCCOC2)cn1,train,5,0,1,52183
pos,POS-C002541,CC(C)(C)n1cc(C(=O)O)nn1,train,8,0,1,431281
pos,POS-C002542,CC(C)(C)n1cc(CC(=O)O)cn1,train,8,0,1,442454
pos,POS-C002543,CC(C)(C)n1cc(CN(Cc2cn(CC(=O)O)nn2)Cc2cn(C(C)(C)C)nn2)nn1,train,8,0,1,272274
pos,POS-C002546,CC(C)(C)n1cc(NC(=O)N2CCC[C@@H](CN3CCOCC3)C2)cn1,train,8,0,1,238014
pos,POS-C002548,CC(C)(C)n1cc(NC(=O)N2CCS(=O)(=O)CC2)cn1,train,8,0,1,32702
pos,POS-C002549,CC(C)(C)n1cnc(C(=O)NC2CC(N3CCCCC3)C2)n1,train,8,0,1,154677
pos,POS-C002550,CC(C)(C)n1cnc(C(=O)NCC(c2ccccc2)c2ccccc2)n1,train,8,0,1,318110
pos,POS-C002551,CC(C)(C)n1cncc1C1CCCN(C(=O)NCc2nccs2)C1,train,8,0,1,526608
pos,POS-C002556,CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21,train,8,0,1,285140
pos,POS-C002557,CC(C)(C)n1nc(Cc2ccccc2O)c2c(N)ncnc21,train,8,0,1,139866
pos,POS-C002558,CC(C)(C)n1nc2c(c1NC(=O)c1ccc(S(=O)(=O)N3CCCCC3)cc1)CSC2,train,5,0,1,543754
pos,POS-C002559,CC(C)(C)n1nc2c(c1NC(=O)c1cccs1)CS(=O)(=O)C2,train,5,0,1,510306
pos,POS-C002560,CC(C)(C)n1ncc(C(=O)O)c1-c1ccccc1,train,8,0,1,66342
pos,POS-C002561,CC(C)(C)n1ncc2c(=O)[nH]c(N3CCC(c4ccccn4)C3)nc21,train,8,0,1,226206
pos,POS-C002562,CC(C)(C)n1ncc2c(=O)[nH]c(NCC(O)COc3ccc(F)cc3)nc21,train,8,0,1,224197
pos,POS-C002563,CC(C)(C)n1ncc2c(=O)n(CC(=O)NC3CCCC3)cnc21,train,5,0,1,151554
pos,POS-C002564,CC(C)(C)n1ncc2c(=O)n(CC(=O)Nc3ccccc3C(F)(F)F)cnc21,train,8,0,1,472660
pos,POS-C002565,CC(C)(C)n1ncc2c(=O)n(CCC(=O)N3CCN(C(=O)c4ccco4)CC3)cnc21,train,5,0,1,322362
pos,POS-C002566,CC(C)(C)n1ncc2c(=O)n(Cc3ccccc3Cl)cnc21,train,8,0,1,129772
pos,POS-C002568,CC(C)(C)n1ncnc1CNC(=O)NC1CCc2cc(F)ccc21,train,8,0,1,186317
pos,POS-C002569,CC(C)(C)n1nnc(C(=O)N2CCCCC2C(=O)O)n1,train,5,0,1,32236
pos,POS-C002571,CC(C)(CC(=O)O)CC(=O)Nc1ccc2oc3c(c2c1)CCCC3,train,8,0,1,263467
pos,POS-C002573,CC(C)(CC(N)=O)NC(=O)c1ccc(C(=O)O)cc1,train,5,0,1,45623
pos,POS-C002576,CC(C)(CC1Cc2ccccc2C1)NC[C@@H](O)COc1cc(CCC(=O)O)ccc1C#N,train,8,0,1,388082
pos,POS-C002578,CC(C)(CN)NS(=O)(=O)c1ccccc1Cl,train,5,0,1,4833
pos,POS-C002579,CC(C)(CNC(=O)CCNS(=O)(=O)c1ccc2ccccc2c1)C(=O)O,train,5,0,1,530889
pos,POS-C002580,CC(C)(CNC(=O)CCc1cccc(Cl)c1)c1ccsc1,train,5,0,1,178797
pos,POS-C002581,CC(C)(CNC(=O)CCn1cc([N+](=O)[O-])cn1)N1CCCC1,train,8,0,1,78837
pos,POS-C002582,CC(C)(CNC(=O)CCn1ccccc1=O)N1CCCC1,train,8,0,1,153537
pos,POS-C002583,CC(C)(CNC(=O)CSc1ccc(F)cc1)c1ccsc1,train,8,0,1,134375
pos,POS-C002584,CC(C)(CNC(=O)N1CCOC2(CCOCC2)CC1)c1ccc(Cl)c(Cl)c1,train,5,0,1,298572
pos,POS-C002585,CC(C)(CNC(=O)NC1CCN(C(=O)C2CC2)CC1)C1=CCOCC1,train,5,0,1,272654
pos,POS-C002586,CC(C)(CNC(=O)c1ccc2ncsc2c1)c1ccsc1,train,10,0,2,127771
pos,POS-C002587,CC(C)(CNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1coc(-c2ccccc2)n1,train,8,0,1,348456
pos,POS-C002588,CC(C)(CNC(=O)c1cccc(F)c1)CNC(=O)c1cccc(F)c1,train,8,0,1,251547
pos,POS-C002589,CC(C)(CNC(=O)c1ccccc1F)CNC(=O)c1ccccc1F,train,8,0,1,251563
pos,POS-C002590,CC(C)(CNc1ccnc2c([N+](=O)[O-])cccc12)C(N)=O,train,8,0,1,67221
pos,POS-C002591,CC(C)(CO)C(O)C(=O)NCCCO,train,10,0,1,443592
pos,POS-C002592,CC(C)(CO)NC(=O)c1ccc(Br)o1,train,5,0,1,440845
pos,POS-C002594,CC(C)(CO)NCc1nn(Cc2ccccc2)nc1-c1ccccc1,train,8,0,1,539904
pos,POS-C002595,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)Cc1ccccc1,train,15,0,1,152004
pos,POS-C002598,CC(C)(CO)[C@@H](O)C(=O)NCCCO,train,10,0,1,443597
pos,POS-C002602,CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1,train,8,0,1,369260
pos,POS-C002603,CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N,train,16,0,1,366171
pos,POS-C002604,CC(C)(Cc1ccccc1Cl)NC(=O)Cn1ccc(C(=O)O)n1,train,5,0,1,462427
pos,POS-C002605,CC(C)(Cc1nc(-c2ccc(O)cn2)no1)C(=O)NC1=C(C(=O)O)CCCC1,train,5,0,1,260548
pos,POS-C002606,CC(C)(Cc1nc2ccccc2[nH]1)C(=O)O,train,8,0,1,449847
pos,POS-C002607,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,train,7,0,1,495048
pos,POS-C002609,CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,train,8,0,1,497096
pos,POS-C002611,CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3,train,16,0,1,347097
pos,POS-C002612,CC(C)(N)c1nc(-c2ccc(Br)o2)no1,train,5,0,1,502419
pos,POS-C002613,CC(C)(N)c1nocc1C(=O)N1CCC2(CCCCC2)C1,train,8,0,1,153489
pos,POS-C002614,CC(C)(NC(=O)C(F)(F)F)C(=O)N1CCC(O)(Cc2ccccn2)CC1,train,8,0,1,186134
pos,POS-C002615,CC(C)(NC(=O)C1CSc2ccccc21)C(=O)O,train,8,0,1,44541
pos,POS-C002616,CC(C)(NC(=O)C1CSc2ccccc2O1)C(=O)O,train,8,0,1,44658
pos,POS-C002618,CC(C)(NC(=O)O[C@@H]1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1,train,16,0,1,291997
pos,POS-C002619,CC(C)(NC(=O)c1ccc(F)cc1)C(=O)O,train,5,0,1,12871
pos,POS-C002620,CC(C)(NC(=O)c1cccc(OCc2cccnc2)c1)C(=O)O,train,8,0,1,171613
pos,POS-C002621,CC(C)(NC(=O)c1ccccc1)C(=O)O,train,8,0,1,14937
pos,POS-C002622,CC(C)(NC(N)=O)c1cn(CCc2cccnc2)nn1,train,5,0,1,49552
pos,POS-C002623,CC(C)(NCC(O)Cn1c(-c2ccccc2)noc1=O)c1cccc(F)c1,train,8,0,1,539187
pos,POS-C002624,CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O,train,8,0,1,65439
pos,POS-C002625,CC(C)(NS(=O)(=O)c1cccc(C(=O)O)c1)c1nccs1,train,5,0,1,42275
pos,POS-C002626,CC(C)(NS(C)(=O)=O)C(=O)N1CCC2(CCCC2)CC1,train,8,0,1,511824
pos,POS-C002627,CC(C)(NS(C)(=O)=O)C(=O)NCC(c1cccs1)N1CCOCC1,train,8,0,1,515190
pos,POS-C002630,CC(C)(O)C(C)(C)NC(=O)Cc1noc2ccccc12,train,5,0,1,105817
pos,POS-C002633,CC(C)(O)C(O)COc1c2occc2cc2ccc(=O)oc12,train,5,0,1,129120
pos,POS-C002634,CC(C)(O)C1CCC(NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1,train,5,0,1,291786
pos,POS-C002635,CC(C)(O)C1CCC(Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1,train,7,0,1,339054
pos,POS-C002637,CC(C)(O)C1CCCN1C(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1,train,5,0,1,139121
pos,POS-C002638,CC(C)(O)C1CCN(Cc2noc3c2COCC3)CC1,train,8,0,1,515159
pos,POS-C002639,CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21,train,8,0,1,384451
pos,POS-C002640,CC(C)(O)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1,train,5,0,1,236576
pos,POS-C002641,CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C,train,8,0,1,397189
pos,POS-C002642,CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,train,5,0,1,397166
pos,POS-C002644,CC(C)(O)CN1CCN(C(=O)Nc2cccnc2N2CCCC2)CC1,train,8,0,1,237500
pos,POS-C002645,CC(C)(O)CN1CCN(C(=O)c2cc3c([nH]2)CCCC3)CC1,train,8,0,1,196379
pos,POS-C002649,CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1,train,22,0,2,243342
pos,POS-C002650,CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1,train,7,0,1,316968
pos,POS-C002651,CC(C)(O)COc1ccc2c(Oc3ccc(N)cc3F)ccnc2c1,train,8,0,1,248769
pos,POS-C002655,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)C4=CC[C@]23C)O1,train,5,0,1,498372
pos,POS-C002657,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1,train,5,0,1,420352
pos,POS-C002658,CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2O)O1,train,8,0,1,513557
pos,POS-C002659,CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2O1,train,5,0,1,293837
pos,POS-C002660,CC(C)(O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1,train,5,0,1,62441
pos,POS-C002661,CC(C)(O)[C@H](O)COc1c2ccoc2cc2oc(=O)ccc12,train,5,0,1,129205
pos,POS-C002662,CC(C)(O)[C@H](O)COc1c2occc2cc2ccc(=O)oc12,train,5,0,1,129223
pos,POS-C002663,CC(C)(O)[C@H](O)Cc1cc2ccc(=O)oc2cc1O,train,8,0,1,67751
pos,POS-C002664,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C[C@]23C)O1,train,8,0,1,416913
pos,POS-C002665,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,train,5,0,1,498386
pos,POS-C002667,CC(C)(O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1,train,5,0,1,62463
pos,POS-C002668,CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccn1,train,4,0,1,369627
pos,POS-C002669,CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1,train,6,0,1,469613
pos,POS-C002671,CC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3ccc(C(F)(F)F)cc3)[nH]c2c1,train,4,0,1,373891
pos,POS-C002673,CC(C)(O)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2F)c(C(C)(C)c2c(Cl)cccc2Cl)n1,train,8,0,1,402190
pos,POS-C002674,CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1,train,4,0,1,398526
pos,POS-C002675,CC(C)(O)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,train,5,0,1,188082
pos,POS-C002677,CC(C)(O)c1nc(-c2cccc(CNC(=O)c3cnc(-c4ccccn4)nc3)c2)no1,train,6,0,1,332082
pos,POS-C002678,CC(C)(O)c1ncc(-c2cc([N+](=O)[O-])c(N)c(C3CCCO3)c2F)cn1,train,8,0,1,175057
pos,POS-C002679,CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O,train,5,0,1,252604
pos,POS-C002681,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12,train,5,0,1,341567
pos,POS-C002682,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1,train,8,0,1,420369
pos,POS-C002685,CC(C)(Oc1cc2c(cc1-c1cncc(C#N)c1)CCO2)C(=O)O,train,5,0,1,204312
pos,POS-C002686,CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccccc1N1CCOCC1,train,13,0,1,288623
pos,POS-C002687,CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)C(=O)O,train,8,0,1,350559
pos,POS-C002688,CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,train,13,0,1,251460
pos,POS-C002689,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1CN(c2ccccn2)C1,train,8,0,1,216136
pos,POS-C002691,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCC1(N2CCOCC2)CCC1,train,8,0,1,269835
pos,POS-C002692,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCCn1ccnc1,train,8,0,1,141356
pos,POS-C002693,CC(C)(Oc1ccc(Cl)cc1)C(=O)NCCN1CCOCC1,train,8,0,1,150132
pos,POS-C002694,CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1,train,8,0,1,209144
pos,POS-C002696,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,train,4,0,1,414886
pos,POS-C002697,CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O,train,24,0,1,404554
pos,POS-C002698,CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O,train,8,0,1,275453
pos,POS-C002699,CC(C)(c1ccccc1)c1nnc(NC(=O)C2CC23CCNCC3)s1,train,8,0,1,265834
pos,POS-C002700,CC(C)(c1ccccc1)c1nnc(NC(=O)N2CCCC(CO)C2)s1,train,5,0,1,231510
pos,POS-C002702,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(O)cccc1c2=O,train,8,0,1,221140
pos,POS-C002705,CC(C)=C(C)CC(O)C(C)C1CCC2C3C4OC4C4(O)CC(OC5OC(CO)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)C5O)CC(O)C4(C)C3CCC12C,train,5,0,1,423018
pos,POS-C002708,CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C(C)=C/CO)[C@@H]2C,train,2,0,1,299802
pos,POS-C002709,CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1,train,8,0,1,498124
pos,POS-C002710,CC(C)=CC(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1,train,8,0,1,254621
pos,POS-C002712,CC(C)=CC1C(C(=O)NC2CC(C(=O)O)C2)C1(C)C,train,5,0,1,113199
pos,POS-C002714,CC(C)=CCC/C(C)=C/CC/C(C)=C/COc1ccc2ccc(=O)oc2c1,train,5,0,1,494298
pos,POS-C002716,CC(C)=CCC/C(C)=C/CCC1(C)Oc2c(c(O)cc3c2CN(C(CCC(=O)O)C(=O)O)C3=O)CC1O,train,8,0,1,400667
pos,POS-C002717,CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3,train,8,0,1,347273
pos,POS-C002719,CC(C)=CCC/C(C)=C/COc1c2occc2cc2ccc(=O)oc12,train,5,0,1,487183
pos,POS-C002720,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1,train,10,0,1,479953
pos,POS-C002723,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,8,0,1,417976
pos,POS-C002724,CC(C)=CCC/C(C)=C/Cc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O,train,8,0,1,379345
pos,POS-C002725,CC(C)=CCC/C(C)=C/Cc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,train,13,0,1,377743
pos,POS-C002727,CC(C)=CCCC(C)(O)C1Cc2cc(C(=O)O)cc(CC=C(C)C)c2O1,train,5,0,1,345553
pos,POS-C002728,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO,train,5,0,1,556516
pos,POS-C002729,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,train,8,0,1,425407
pos,POS-C002730,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CC/C(C)=C/CC/C(C)=C/CO,train,8,0,1,422817
pos,POS-C002731,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CC/C(C)=C/CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,425418
pos,POS-C002733,CC(C)=CCCC(C)(O)[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)C3CC[C@]12C,train,5,0,1,421487
pos,POS-C002734,CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CC(O)C(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C,train,8,0,1,424287
pos,POS-C002735,CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)C(C)(C)C3CCC12C,train,8,0,1,426694
pos,POS-C002736,CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C(OC3OCC(O)C(O)C3O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C,train,8,0,1,426686
pos,POS-C002737,CC(C)=CCCC1(C)Oc2cc3c(c4c2C2C(O4)C(C)(O)CCC21)CN(C(CCC(=O)O)C(=O)O)C3=O,train,8,0,1,400182
pos,POS-C002738,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)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C,train,5,0,1,407931
pos,POS-C002739,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)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,train,5,0,1,417020
pos,POS-C002740,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)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](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)C[C@]12C,train,5,0,1,421517
pos,POS-C002741,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)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,8,0,1,421468
pos,POS-C002742,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)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,13,0,1,423446
pos,POS-C002743,CC(C)=CCC[C@@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1CC[C@@H]1[C@@]3(C=O)CC[C@H](O[C@@H]4OC[C@H](O)[C@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,train,5,0,1,425610
pos,POS-C002744,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[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[C@]12C,train,5,0,1,556290
pos,POS-C002746,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,5,0,1,556340
pos,POS-C002747,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C[C@]12C,train,8,0,1,556295
pos,POS-C002749,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[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(C)(C)[C@@H]3CC[C@]12C,train,5,0,1,416957
pos,POS-C002751,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[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(C)(C)[C@@H]3[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[C@]12C,train,5,0,1,423506
pos,POS-C002752,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[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(C)(C)[C@@H]3CC[C@]12C,train,5,0,1,421522
pos,POS-C002753,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[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]3[C@@H](O)C[C@]12C,train,5,0,1,424303
pos,POS-C002754,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,8,0,1,426652
pos,POS-C002755,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)C1[C@H](O)CC1[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)C3CC[C@]12C,train,8,0,1,425794
pos,POS-C002756,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(C)(C)[C@@H]3[C@@H](O)C[C@]12C,train,8,0,1,420452
pos,POS-C002757,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,8,0,1,426668
pos,POS-C002758,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)C1[C@H](O)CC1[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)C3CC[C@]12C,train,8,0,1,425782
pos,POS-C002764,CC(C)=CCC[C@](C)(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]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(C)(C)[C@@H]3CC[C@]12C,train,8,0,1,424226
pos,POS-C002765,CC(C)=CCC[C@](C)(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]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,3,0,1,426002
pos,POS-C002766,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,8,0,1,555741
pos,POS-C002767,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,5,0,1,555736
pos,POS-C002768,CC(C)=CCNC(=O)N1CCOC2(CCS(=O)(=O)CC2)C1,train,5,0,1,79158
pos,POS-C002769,CC(C)=CCNc1ncnc2nc[nH]c12,train,5,0,1,3386
pos,POS-C002770,CC(C)=CCOc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12,train,8,0,1,314775
pos,POS-C002771,CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12,train,5,0,1,121931
pos,POS-C002772,CC(C)=CCOc1c2occc2cc2ccc(=O)oc12,train,8,0,1,121968
pos,POS-C002773,CC(C)=CCOc1cc2oc(=O)ccc2cc1O,train,5,0,1,62458
pos,POS-C002774,CC(C)=CCOc1ccc(/C=C/C(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1,train,13,0,1,394214
pos,POS-C002775,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,train,8,0,1,419463
pos,POS-C002776,CC(C)=CCc1c(-c2ccc(O)c3c2OC(C)(C)C=C3)oc2cc(O)cc(O)c2c1=O,train,8,0,1,376417
pos,POS-C002777,CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O,train,12,0,1,377823
pos,POS-C002778,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,8,0,1,419447
pos,POS-C002779,CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3,train,5,0,1,376365
pos,POS-C002780,CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)cccc3c(=O)c2c1O,train,8,0,1,354258
pos,POS-C002781,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O,train,6,0,1,377906
pos,POS-C002783,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(=O)c2c1O,train,8,0,1,377882
pos,POS-C002785,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3)coc12,train,8,0,1,278881
pos,POS-C002786,CC(C)=CCc1c(O)cc(O)c2c(=O)c(-c3ccc(O)cc3O)coc12,train,8,0,1,537880
pos,POS-C002787,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,8,0,1,386524
pos,POS-C002788,CC(C)=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,train,8,0,1,278889
pos,POS-C002789,CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O,train,5,0,1,283954
pos,POS-C002790,CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CC=C(C)C)c3c(=O)c2c1O,train,13,0,1,354266
pos,POS-C002792,CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,train,8,0,1,278897
pos,POS-C002793,CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,train,8,0,1,537872
pos,POS-C002797,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,8,0,1,410846
pos,POS-C002798,CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc13)C=CC(C)(C)O2,train,5,0,1,376383
pos,POS-C002799,CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4O)coc13)C=CC(C)(C)O2,train,5,0,1,376388
pos,POS-C002803,CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4O)c(=O)c3c1O)C=CC(C)(C)O2,train,8,0,1,376401
pos,POS-C002805,CC(C)=CCc1c2ccoc2c(O)c2oc(=O)ccc12,train,4,0,1,122018
pos,POS-C002806,CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)cc(O)c1O,train,8,0,1,377919
pos,POS-C002809,CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)ccc3c2=O)ccc1O,train,8,0,1,377769
pos,POS-C002810,CC(C)=CCc1cc(-c2coc3cc(O)cc(O)c3c2=O)cc(O)c1O,train,8,0,1,537888
pos,POS-C002812,CC(C)=CCc1cc(C(=O)/C=C/c2ccc(O)cc2)c(O)cc1O,train,8,0,1,283930
pos,POS-C002813,CC(C)=CCc1cc(C(O)C2NC(=O)CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)C3CCCN3C(=O)CNC(=O)C(C(C)C)NC(=O)CNC2=O)ccc1O,train,5,0,1,499606
pos,POS-C002815,CC(C)=CCc1cc(CC(N)C(=O)O)ccc1O,train,5,0,1,74588
pos,POS-C002817,CC(C)=CCc1cc2c(=O)cc(-c3ccc(O)cc3)oc2cc1O,train,5,0,1,278789
pos,POS-C002819,CC(C)=CCc1cc2c(cc1O)oc(=O)c1c3ccc(O)cc3oc21,train,4,0,1,275937
pos,POS-C002820,CC(C)=CCc1cc2ccc(=O)oc2cc1O,train,8,0,1,62358
pos,POS-C002822,CC(C)=CCn1cnc2c(-c3ccccc3)nsc2c1=O,train,5,0,1,124521
pos,POS-C002824,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,8,0,1,422997
pos,POS-C002825,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]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](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]24C)[C@H]3[C@@]1(C)O,train,8,0,1,556601
pos,POS-C002826,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[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@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,train,8,0,1,425546
pos,POS-C002828,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[C@@]5(C)CC[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](CO)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@@]34CO[C@@]2(C4)O1,train,8,0,1,556578
pos,POS-C002829,CC(C)=NNC1=NC(=O)C(CC(=O)Nc2cc(C)cc(C)c2)S1,train,5,0,1,143448
pos,POS-C002831,CC(C)C(=O)N1CCC(C(=O)N(CC(=O)O)Cc2ccccc2)CC1,train,10,0,1,268516
pos,POS-C002832,CC(C)C(=O)N1CCC(C(=O)NC2(c3ccc(F)cc3)CCOCC2)CC1,train,5,0,1,543829
pos,POS-C002833,CC(C)C(=O)N1CCC(C(=O)NC2CN(C)Cc3ccccc32)CC1,train,8,0,1,300112
pos,POS-C002834,CC(C)C(=O)N1CCC(C(=O)O)CC1,train,5,0,1,5761
pos,POS-C002835,CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1,train,8,0,1,384978
pos,POS-C002836,CC(C)C(=O)N1CCCC1C(=O)O,train,8,0,1,443025
pos,POS-C002837,CC(C)C(=O)N1CCCCC1C(=O)O,train,8,0,1,5766
pos,POS-C002839,CC(C)C(=O)N1CCCN(C(=O)NC(C)C(F)(F)F)CC1,train,8,0,1,52678
pos,POS-C002840,CC(C)C(=O)N1CCCN(C(=O)Nc2ccccc2N2CCCC2=O)CC1,train,8,0,1,299286
pos,POS-C002841,CC(C)C(=O)N1CCCN(C(=O)c2cccc(C(=O)O)c2)CC1,train,5,0,1,187074
pos,POS-C002842,CC(C)C(=O)N1CCCN(C(=O)c2ccnc(-n3ccnc3)c2)CC1,train,8,0,1,229227
pos,POS-C002843,CC(C)C(=O)N1CCCN(S(=O)(=O)N2CCCCC2C)CC1,train,8,0,1,115320
pos,POS-C002846,CC(C)C(=O)N1CCN(C(=O)NCc2cc(-c3ccc(F)cc3F)on2)CC1,train,8,0,1,258211
pos,POS-C002847,CC(C)C(=O)N1CCN(C(=O)Nc2ccccc2C(F)(F)F)CC1,train,8,0,1,141632
pos,POS-C002848,CC(C)C(=O)N1CCc2cc(Br)c(S(N)(=O)=O)cc21,train,5,0,1,27247
pos,POS-C002849,CC(C)C(=O)N1CCc2cc(S(=O)(=O)N3CCOCC3)ccc21,train,5,0,1,464092
pos,POS-C002850,CC(C)C(=O)NC(=S)Nc1ccc(C(=O)N2CCCCCC2)cc1,train,8,0,1,233106
pos,POS-C002851,CC(C)C(=O)NC(=S)Nc1ccc(Nc2ccccc2)cc1,train,8,0,1,176600
pos,POS-C002854,CC(C)C(=O)NC1CCCN(C(=O)C(C)(C)c2ccccc2F)C1,train,8,0,1,269966
pos,POS-C002855,CC(C)C(=O)NC1CCCN(C(=O)CCc2ccccc2C(=O)O)C1,train,5,0,1,268526
pos,POS-C002856,CC(C)C(=O)NC1CCCN(C(=O)c2cccnc2N2CCCC2)C1,train,6,0,1,536695
pos,POS-C002857,CC(C)C(=O)NCC(Cc1cccc(F)c1)N1CCCCC1=O,train,8,0,1,531533
pos,POS-C002858,CC(C)C(=O)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,train,8,0,1,192968
pos,POS-C002859,CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,train,10,0,1,538660
pos,POS-C002860,CC(C)C(=O)NCC1CCCN(C(=O)c2c3c(nc4ccccc24)CCC3)C1,train,8,0,1,358633
pos,POS-C002861,CC(C)C(=O)NCC1CCCN(Cc2nc(-c3ccc(F)cc3)no2)C1,train,8,0,1,266618
pos,POS-C002864,CC(C)C(=O)NCCc1nc2ccccc2n1C(C)c1ccccc1,train,8,0,1,319822
pos,POS-C002868,CC(C)C(=O)Nc1cc(C(=O)N2CCOCC2C2CC2)ccn1,train,8,0,1,190052
pos,POS-C002869,CC(C)C(=O)Nc1cc(C(=O)NCc2ccccc2)ccn1,train,8,0,1,175295
pos,POS-C002871,CC(C)C(=O)Nc1cc(C(=O)O)c(F)cc1F,train,5,0,1,11321
pos,POS-C002872,CC(C)C(=O)Nc1cc(C(=O)O)ccn1,train,8,0,1,446827
pos,POS-C002874,CC(C)C(=O)Nc1ccc(C(=O)O)cc1,train,5,0,1,14901
pos,POS-C002875,CC(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1,train,5,0,1,12652
pos,POS-C002878,CC(C)C(=O)Nc1ccc(SCCN(C(C)C)C(C)C)nn1,train,16,0,2,155063
pos,POS-C002880,CC(C)C(=O)Nc1cccc(NC(=O)Cc2cccc3ccccc23)c1,train,8,0,1,334042
pos,POS-C002884,CC(C)C(=O)Nc1nc2cc(NC(=O)C3CCN(S(=O)(=O)N4CCCC4)CC3)ccc2s1,train,8,0,1,325435
pos,POS-C002885,CC(C)C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccc(Cl)cc1)N2,train,8,0,1,310084
pos,POS-C002886,CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1,train,8,0,1,158549
pos,POS-C002887,CC(C)C(=O)Nc1ncc(Cc2cccc(C(F)(F)F)c2)s1,train,8,0,1,89801
pos,POS-C002889,CC(C)C(=O)Nc1ncccc1C(=O)NC1CN(C(=O)OC(C)(C)C)C1,train,8,0,1,235423
pos,POS-C002890,CC(C)C(=O)OC1c2cc3ccc(=O)oc3cc2OC1C(C)(C)OC(=O)C(C)C,train,5,0,1,341746
pos,POS-C002891,CC(C)C(=O)OCC(=O)[C@@]12O[C@H](C3CCCCC3)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,train,13,0,1,411530
pos,POS-C002892,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,train,8,0,1,326003
pos,POS-C002895,CC(C)C(=O)c1c(C(C)C)nn2ccccc12,train,16,0,1,71437
pos,POS-C002897,CC(C)C(C(=O)N1CC2COCC(C1)O2)N1CCCC1=O,train,5,0,1,113624
pos,POS-C002898,CC(C)C(C(=O)N1CCC(C)(C(=O)O)C1)N1C(=O)c2ccccc2C1=O,train,7,0,1,259351
pos,POS-C002899,CC(C)C(C(=O)N1CCOC(c2cccc(F)c2)C1)N1CCCC1=O,train,8,0,1,266584
pos,POS-C002900,CC(C)C(C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,train,16,0,1,398456
pos,POS-C002903,CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1,train,5,0,1,63041
pos,POS-C002904,CC(C)C(C(=O)O)N1CCCC1=O,train,8,0,1,442978
pos,POS-C002906,CC(C)C(C(=O)O)c1ncn[nH]1,train,5,0,1,431276
pos,POS-C002907,CC(C)C(C(=O)O)n1ccnc1,train,8,0,1,558459
pos,POS-C002908,CC(C)C(C(=O)O)n1cnc2cc(F)c(F)cc21,train,8,0,1,23569
pos,POS-C002909,CC(C)C(C(=O)O)n1cnc2ccccc21,train,8,0,1,449821
pos,POS-C002911,CC(C)C(C)(NC(=O)c1cccnc1)C(=O)O,train,8,0,1,29312
pos,POS-C002912,CC(C)C(C)(NCc1nc(C(C)(C)C)co1)C(N)=O,train,8,0,1,79546
pos,POS-C002913,CC(C)C(C)(O)CNS(=O)(=O)c1cnn(CC(=O)O)c1,train,5,0,1,18746
pos,POS-C002916,CC(C)C(C)NC(=O)C1CCN(C(=O)c2cn[nH]n2)CC1,train,5,0,1,455593
pos,POS-C002918,CC(C)C(CNC(=O)NCc1ccccc1-n1ccnc1)N1CCOCC1,train,8,0,1,485025
pos,POS-C002920,CC(C)C(Cn1ccnn1)NC(=O)Cn1ccc2ccccc21,train,8,0,1,184378
pos,POS-C002921,CC(C)C(Cn1nccn1)NC(=O)c1ccc(-c2ccsc2)cc1,train,5,0,1,219616
pos,POS-C002923,CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O,train,5,0,1,511188
pos,POS-C002924,CC(C)C(N)CC(=O)O,train,8,0,1,429027
pos,POS-C002925,CC(C)C(NC(=O)C(c1ccccc1)C(C)C)c1ccccc1,train,8,0,1,323630
pos,POS-C002926,CC(C)C(NC(=O)C1Cc2ccc(Cl)cc21)C(=O)O,train,5,0,1,65522
pos,POS-C002927,CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,train,8,0,1,285268
pos,POS-C002928,CC(C)C(NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(O)cc1,train,8,0,1,343429
pos,POS-C002929,CC(C)C(NC(=O)N1CCN(c2ncccn2)CC1)C(=O)O,train,5,0,1,77302
pos,POS-C002931,CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1CCCCC1,train,5,0,1,271270
pos,POS-C002932,CC(C)C(NC(=O)[C@H]1CCCC(=O)N1)c1nnc2ccccn12,train,8,0,1,146416
pos,POS-C002935,CC(C)C(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,train,5,0,1,151945
pos,POS-C002936,CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N1CCCC1C(=O)Nc1c(O)cccc1C(=O)O,train,8,0,1,368191
pos,POS-C002937,CC(C)C(NC(=O)c1cccc(=O)n1C)c1nc(C2CC2)no1,train,8,0,1,143629
pos,POS-C002938,CC(C)C(NC(=O)c1ccccc1)C(=O)N/N=C/c1ccccc1,train,8,0,1,256046
pos,POS-C002939,CC(C)C(NC(=O)c1ccccc1)C(=O)NCc1cc(=O)n(C)c(=O)n1C,train,8,0,1,265625
pos,POS-C002942,CC(C)C(NC(=O)c1cn(-c2ccccc2)nn1)C(=O)O,train,5,0,1,67255
pos,POS-C002943,CC(C)C(NC(=O)c1cnn2c1OCCC2)c1cccc(C(F)(F)F)c1,train,8,0,1,216531
pos,POS-C002944,CC(C)C(NC(=O)c1csc(C2CC2)n1)c1nn[nH]n1,train,5,0,1,450517
pos,POS-C002945,CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,train,5,0,1,532199
pos,POS-C002946,CC(C)C(NCc1cccc(O)c1Cl)c1nc(C2CC2)no1,train,5,0,1,141292
pos,POS-C002948,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,5,0,1,532242
pos,POS-C002949,CC(C)C(O)CC(=O)N1CCC(Cc2ccccc2)CC1,train,8,0,1,236391
pos,POS-C002951,CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1,train,8,0,1,480885
pos,POS-C002952,CC(C)C(Oc1ccc(Br)cc1)c1noc(CN2CCCC2=O)n1,train,5,0,1,178290
pos,POS-C002953,CC(C)C/C(=N\NC(=O)C1CC1c1ccccc1)c1ccccc1,train,5,0,1,317353
pos,POS-C002954,CC(C)C1(C(=O)O)CCN(S(=O)(=O)c2cccs2)C1,train,5,0,1,31026
pos,POS-C002955,CC(C)C1(C(=O)O)CNC(=O)C1,train,5,0,1,501799
pos,POS-C002956,CC(C)C1(CNC(=O)Nc2cc(=O)n(C)cc2Br)CC1,train,5,0,1,75040
pos,POS-C002957,CC(C)C1(CO)CCCN(CCc2nc(-c3cccc(Cl)c3)no2)C1,train,8,0,1,268118
pos,POS-C002958,CC(C)C1(O)NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(C)(C)NC32)n2c1nc1ccccc1c2=O,train,8,0,1,392843
pos,POS-C002959,CC(C)C1=C2[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2([C@@H](O)CN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O,train,5,0,1,423597
pos,POS-C002961,CC(C)C1=CC(=O)[C@@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1,train,8,0,1,420920
pos,POS-C002963,CC(C)C1C(=O)NCCN1C(=O)Nc1ccc(C(F)(F)F)nc1,train,8,0,1,454514
pos,POS-C002964,CC(C)C1CC(CC(=O)NS(=O)(=O)c2cnn3c2OCCC3)CCO1,train,5,0,1,153676
pos,POS-C002965,CC(C)C1CC(N)(C(=O)O)c2ccccc21,train,5,0,1,452243
pos,POS-C002966,CC(C)C1CC(NC(=O)c2[nH]ncc2C(F)(F)F)C1,train,5,0,1,29057
pos,POS-C002967,CC(C)C1CCC(C(=O)NCCc2nnc3c(=O)[nH]ccn23)CC1,train,8,0,1,194965
pos,POS-C002968,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2nnc3ccccn23)CC1,train,8,0,1,388547
pos,POS-C002969,CC(C)C1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](C)CO)CC1,train,5,0,1,491350
pos,POS-C002970,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)CC1,train,8,0,1,382491
pos,POS-C002972,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NC2CC2)CC1,train,5,0,1,346101
pos,POS-C002974,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2ccccn2)CC1,train,8,0,1,381475
pos,POS-C002976,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2cnn(C)c2)CC1,train,8,0,1,360107
pos,POS-C002977,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)Nc2nncs2)CC1,train,5,0,1,324228
pos,POS-C002978,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1,train,16,0,1,270812
pos,POS-C002980,CC(C)C1CCCN(C(=O)NCc2cc3ccccc3n(C)c2=O)C1,train,8,0,1,297832
pos,POS-C002981,CC(C)C1CCCN1C(=O)NC1CCN(C(=O)c2ccccc2)CC1,train,8,0,1,300040
pos,POS-C002982,CC(C)C1CCc2[nH]c(=O)c(C(=O)O)cc2C1,train,6,0,1,47678
pos,POS-C002983,CC(C)C1CN(C(=O)C(Cc2ccccc2)NC(=O)c2cccs2)C1,train,8,0,1,483746
pos,POS-C002986,CC(C)C1CN(C(=O)c2ccc3nnnn3c2)CCO1,train,1,0,1,47435
pos,POS-C002987,CC(C)C1CN(C(=O)c2ncccc2O)CCCO1,train,8,0,1,511120
pos,POS-C002988,CC(C)C1CN(C(C)C(=O)NCc2ccc(C(=O)O)cc2)CCO1,train,8,0,1,234868
pos,POS-C002993,CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(C(O)c2ccc(O)cc2)NC(=O)CNC1=O,train,8,0,1,416055
pos,POS-C002994,CC(C)C1NC(=O)CNC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)C(Cc2ccc(O)cc2)NC(=O)CNC1=O,train,8,0,1,416034
pos,POS-C002995,CC(C)CC(=O)N1CCC(NC(=O)NC2CCOCC2)CC1,train,8,0,1,465368
pos,POS-C002996,CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC2(C)C)CC1,train,8,0,1,521362
pos,POS-C002997,CC(C)CC(=O)N1CCC(NC(=O)c2cc3cc(Cl)ccn3n2)CC1,train,5,0,1,226851
pos,POS-C002998,CC(C)CC(=O)N1CCN(C(=O)CCCCCN)CC1,train,8,0,1,115312
pos,POS-C002999,CC(C)CC(=O)N1CCc2cc(CNC(=O)c3ccnn3C)ccc21,train,10,0,2,265233
pos,POS-C003001,CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,train,8,0,1,542386
pos,POS-C003002,CC(C)CC(=O)NCCn1cc(C(=O)O)c(=O)cc1C(O)c1ccccc1,train,8,0,1,292718
pos,POS-C003003,CC(C)CC(=O)NCCn1ncc2c(N3CCN(Cc4ccccc4)CC3)ncnc21,train,8,0,1,359849
pos,POS-C003004,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,train,6,0,1,414807
pos,POS-C003005,CC(C)CC(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,train,8,0,1,463520
pos,POS-C003007,CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,train,13,0,1,519980
pos,POS-C003008,CC(C)CC(=O)Nc1cccc(-c2nn3cnnc3s2)c1,train,8,0,1,64619
pos,POS-C003009,CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1,train,4,0,1,401697
pos,POS-C003010,CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C,train,8,0,1,272784
pos,POS-C003011,CC(C)CC(=O)Nc1nc(-c2ccc(Br)cc2)ns1,train,13,0,1,41049
pos,POS-C003012,CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1,train,8,0,1,530917
pos,POS-C003013,CC(C)CC(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O,train,5,0,1,319167
pos,POS-C003014,CC(C)CC(=O)O[C@@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](C)[C@@H](N[C@H]3C=C(CO)[C@@H](O[C@H]4O[C@H](CO)[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)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,train,4,0,1,421404
pos,POS-C003015,CC(C)CC(=O)n1cc(C(N)=O)c(=O)cc1C(O)c1ccccc1,train,5,0,1,217872
pos,POS-C003016,CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O,train,8,0,1,495081
pos,POS-C003017,CC(C)CC(C(=O)NCCCc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,train,8,0,1,368866
pos,POS-C003019,CC(C)CC(C(=O)Nc1ccc(C2CCCC2)cc1)N1CCN(C)CC1,train,6,0,1,346982
pos,POS-C003020,CC(C)CC(C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1)n1cccc1,train,8,0,1,263821
pos,POS-C003021,CC(C)CC(C(=O)Nc1ccc2c(c1)OCCCO2)n1cccc1,train,8,0,1,264258
pos,POS-C003023,CC(C)CC(C(=O)Nc1cccc(-c2ncn[nH]2)c1)n1cccc1,train,8,0,1,222156
pos,POS-C003024,CC(C)CC(C(=O)Nc1cccc2[nH]ccc12)N1Cc2ccccc2C1=O,train,8,0,1,335964
pos,POS-C003025,CC(C)CC(C(=O)Nc1ccccc1-c1nnn(C)n1)n1cccc1,train,8,0,1,226335
pos,POS-C003027,CC(C)CC(C(=O)Nc1nc(-c2ccccc2)cs1)N1C(=O)c2ccccc2C1=O,train,5,0,1,349985
pos,POS-C003028,CC(C)CC(C(=O)Nc1nc(-c2cccnc2)cs1)n1cccc1,train,8,0,1,219497
pos,POS-C003029,CC(C)CC(C(=O)Nc1nc(CC(N)=O)cs1)n1cccc1,train,8,0,1,106544
pos,POS-C003030,CC(C)CC(C(=O)O)N(Cc1ccccc1)Cc1ccccc1,train,9,0,1,295863
pos,POS-C003031,CC(C)CC(C(=O)O)N1CCN(C(=O)CN2CCOCC2)CC1,train,6,0,1,155224
pos,POS-C003033,CC(C)CC(C)C(=O)N[C@H]1CCN(C(=O)C2C=CC=CC=C2)C1,train,5,0,1,271168
pos,POS-C003035,CC(C)CC(C)OC(=O)NC(C)c1nnc2c(=O)[nH]ccn12,train,8,0,1,77242
pos,POS-C003040,CC(C)CC(CO)NC(=O)c1cc(Cl)cc(Cl)c1,train,5,0,1,46430
pos,POS-C003041,CC(C)CC(N)c1noc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)n1,train,8,0,1,336502
pos,POS-C003042,CC(C)CC(NC(=O)C1CCn2ncnc2C1)c1ccccc1,train,8,0,1,476088
pos,POS-C003043,CC(C)CC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O,train,5,0,1,146084
pos,POS-C003044,CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,train,8,0,1,316089
pos,POS-C003046,CC(C)CC(NC(=O)Nc1ccccc1)c1nnc2ccccn12,train,5,0,1,222069
pos,POS-C003047,CC(C)CC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,train,8,0,1,285276
pos,POS-C003048,CC(C)CC(NC(=O)c1cc2ccccc2c(=O)s1)c1nnc2ccccn12,train,5,0,1,309019
pos,POS-C003050,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O,train,5,0,1,144796
pos,POS-C003051,CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O/N=C(\N)c1cccs1,train,5,0,1,487913
pos,POS-C003052,CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,train,5,0,1,507706
pos,POS-C003053,CC(C)CC(O)CNC(=O)Cn1cc(C2CC2)nn1,train,8,0,1,53012
pos,POS-C003054,CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1,train,5,0,1,369029
pos,POS-C003055,CC(C)CC1=NN(C(=O)c2ccncc2)C(O)(C(F)(F)F)C1,train,8,0,1,65743
pos,POS-C003056,CC(C)CC1C(=O)NCCCN1C(=O)CCC1CCOC1,train,5,0,1,154858
pos,POS-C003057,CC(C)CC1C(=O)NCCCN1C(=O)COC1CCC(C)CC1,train,5,0,1,238059
pos,POS-C003059,CC(C)CC1C(=O)NCCN1C(=O)c1cc2cnccc2[nH]1,train,5,0,1,519254
pos,POS-C003060,CC(C)CC1C(=O)NCCN1C(=O)c1ccc(OCC2CC2)cc1,train,8,0,1,268367
pos,POS-C003061,CC(C)CC1CC(C(=O)O)CC(=O)N1,train,8,0,1,5703
pos,POS-C003064,CC(C)CC1CN(C)CCN1C(=O)CCc1cn[nH]n1,train,10,0,1,79649
pos,POS-C003065,CC(C)CC1COCCN1C(=O)Nc1ccncc1Br,train,8,0,1,75024
pos,POS-C003066,CC(C)CC1COCCN1C(=O)Nc1cnns1,train,7,0,1,504714
pos,POS-C003067,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,8,0,1,420769
pos,POS-C003069,CC(C)CC1NC(=O)C(Cc2ccc(O)cc2)NC1=O,train,5,0,1,105900
pos,POS-C003071,CC(C)CC1NC(=O)C2CCCN2C1=O,train,5,0,1,18447
pos,POS-C003072,CC(C)CC1OC(=O)C2C(C)CCN2C(=O)CCNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O,train,8,0,1,416336
pos,POS-C003073,CC(C)CC1OC(=O)C2CCCN2C(=O)CCNC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)N(C)C1=O,train,8,0,1,415526
pos,POS-C003074,CC(C)CCC(=O)NCCNC(=O)c1ccc2ccccc2n1,train,8,0,1,227658
pos,POS-C003076,CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1,train,10,0,1,487421
pos,POS-C003078,CC(C)CCCC(C)NC(=O)C1(n2cnnn2)CCCCC1,train,5,0,1,155240
pos,POS-C003079,CC(C)CCCC(C)NC(=O)c1ccc(Br)o1,train,13,0,1,50868
pos,POS-C003081,CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(O)CCC(C)C,train,5,0,1,327781
pos,POS-C003082,CC(C)CCCCCCCCCC1CC(=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,6,0,1,424497
pos,POS-C003084,CC(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,6,0,1,425065
pos,POS-C003086,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,4,0,1,425814
pos,POS-C003087,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)C=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,train,4,0,1,397106
pos,POS-C003088,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N\O)CC[C@]4(C)[C@H]3CC[C@]12C,train,4,0,1,397279
pos,POS-C003089,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](N)CC[C@]4(C)[C@H]3CC[C@]12C,train,5,0,1,397379
pos,POS-C003091,CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3ccc(C#N)cc3)c(CCCN3CCCC3)n2c1,train,5,0,1,554411
pos,POS-C003092,CC(C)CCN1C(=O)CCc2cc(NC(=O)c3ccc(C#N)cc3)ccc21,train,8,0,1,336004
pos,POS-C003093,CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C,train,5,0,1,535106
pos,POS-C003094,CC(C)CCNC(=O)C1(C)CCc2ccccc2C(=O)N1CCc1c[nH]c2ccccc12,train,8,0,1,395016
pos,POS-C003096,CC(C)CCNC(=O)C1CCN(c2cncnc2N(C)C)CC1,train,8,0,1,197556
pos,POS-C003098,CC(C)CCNC(=O)CSc1nccn(-c2ccc(F)c(F)c2)c1=O,train,10,0,2,174274
pos,POS-C003099,CC(C)CCNC(=O)Cn1c(NCCC(C)C)nc2c1c(=O)n(C)c(=O)n2C,train,5,0,1,272946
pos,POS-C003100,CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)O,train,5,0,1,114852
pos,POS-C003102,CC(C)CCNC(=O)c1cccc2c1CCN2C(=O)C1CC1,train,16,0,2,230608
pos,POS-C003104,CC(C)CCNc1ncnc2c1S(=N)(=O)CCC2,train,8,0,1,32811
pos,POS-C003105,CC(C)CCOC1CCN(C(=O)c2ccc(C(=O)O)cn2)CC1,train,8,0,1,192872
pos,POS-C003107,CC(C)CCOc1ccc(NC(=O)N2CCC(C(=O)O)C2)cc1F,train,5,0,1,189682
pos,POS-C003108,CC(C)CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1C(N)=O,train,8,0,1,358917
pos,POS-C003111,CC(C)CCSc1nnc(-c2c[nH]c3ccccc23)n1C,train,7,0,1,144243
pos,POS-C003112,CC(C)CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C,train,8,0,1,144198
pos,POS-C003113,CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,train,8,0,1,397145
pos,POS-C003116,CC(C)CCn1c(SCC(=O)N(C)c2ccccc2)nc2cn(C)nc2c1=O,train,8,0,1,295525
pos,POS-C003117,CC(C)CCn1c(SCc2cc(=O)n3ccccc3n2)nc2c(-c3ccccc3)cn(C)c2c1=O,train,5,0,1,392057
pos,POS-C003119,CC(C)CCn1ccc(NC(=O)[C@]23CNC[C@H]2COC3)n1,train,8,0,1,113787
pos,POS-C003120,CC(C)CCn1ccc2c(OCC(=O)NC3CCS(=O)(=O)C3)cccc21,train,5,0,1,480793
pos,POS-C003122,CC(C)CCn1cnc2c(cnn2-c2cccc(Cl)c2)c1=O,train,3,0,1,129807
pos,POS-C003124,CC(C)CCn1ncc(NC(=O)C2CC23CCOCC3)c1C(C)C,train,8,0,1,272610
pos,POS-C003126,CC(C)CN(C(=O)C1CN(Cc2nc3ccccc3c(=O)[nH]2)CCO1)C1CCN(C)CC1,train,7,0,1,372380
pos,POS-C003127,CC(C)CN(C(=O)c1cc(C2CC2)[nH]c(=O)c1)C1CCCc2cccnc21,train,8,0,1,546101
pos,POS-C003128,CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,train,10,0,2,520456
pos,POS-C003129,CC(C)CN(CC(=O)N1CCN(CC(OCc2ccc3ccccc3c2)c2ccc(Cl)cc2Cl)CC1)CC(C)C,train,8,0,1,413200
pos,POS-C003130,CC(C)CN(CC(=O)O)S(=O)(=O)c1ccccc1,train,5,0,1,30998
pos,POS-C003131,CC(C)CN(CC(C)C)C(=O)CCCN1C(=O)c2ccccc2C1=O,train,8,0,1,298893
pos,POS-C003132,CC(C)CN(CC(C)C)C(=O)CCn1c(=O)c2[nH]cnc2n(C)c1=O,train,8,0,1,196713
pos,POS-C003133,CC(C)CN(CC(C)C)C(=O)c1cncc(O)c1,train,8,0,1,77817
pos,POS-C003136,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,train,25,0,1,382286
pos,POS-C003140,CC(C)CN1C(=O)CSC(C(=O)N2Cc3ccccc3C2)C1c1ccncc1,train,8,0,1,339385
pos,POS-C003141,CC(C)CN1C(=O)CSc2cnn(CC(=O)N3CCN(c4ccccc4)CC3)c(=O)c21,train,8,0,1,342498
pos,POS-C003142,CC(C)CN1C(=O)c2ccc(C(=O)NC3CCCCC3)cc2C1=O,train,5,0,1,264240
pos,POS-C003143,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCC2,train,8,0,1,388064
pos,POS-C003144,CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2,train,8,0,1,552517
pos,POS-C003145,CC(C)CN1CC(C(=O)N2CCC(Cc3ncon3)CC2)CC1=O,train,8,0,1,195937
pos,POS-C003146,CC(C)CN1CC(C(=O)NCC2(c3ccc(Br)cc3)CCOCC2)CC1=O,train,5,0,1,543803
pos,POS-C003148,CC(C)CN1CC(C(=O)O)CC1=O,train,8,0,1,442944
pos,POS-C003149,CC(C)CN1CC(c2nc(-c3nccc4ccccc34)no2)CC1=O,train,8,0,1,253858
pos,POS-C003150,CC(C)CN1CC2=C(C1=O)C(c1ccc(Br)cc1)NC(=O)N2,train,5,0,1,133107
pos,POS-C003153,CC(C)CN1CCCC(C(=O)O)C1,train,8,0,1,6009
pos,POS-C003156,CC(C)CN1CCN(C(=O)CCC2CCN(c3cc(NC4CC4)ncn3)CC2)CC1,train,6,0,1,361187
pos,POS-C003157,CC(C)CN1CCN(C(=O)CN2CCN(Cc3ccccc3F)C2=O)CC1,train,8,0,1,299949
pos,POS-C003158,CC(C)CN1CCN(C(=O)c2cc3c(=O)n(CC(C)C)c4ccccc4n3n2)CC1,train,8,0,1,359744
pos,POS-C003159,CC(C)CN1CCN(C(=O)c2ccc(-c3cccs3)nc2)CC1,train,8,0,1,228893
pos,POS-C003162,CC(C)CN1CCN(CCOc2cccc(C#N)c2)CC1,train,8,0,1,194174
pos,POS-C003163,CC(C)CN1CCN(Cc2nnc(-c3ccc(Br)o3)o2)CC1,train,8,0,1,107636
pos,POS-C003164,CC(C)CN1CCOC(CNc2nnc(-c3ccon3)s2)C1,train,5,0,1,77179
pos,POS-C003165,CC(C)CN1CCn2c1nc1c2c(=O)n(CC(C)C)c(=O)n1C,train,9,0,1,153797
pos,POS-C003166,CC(C)CN1CCn2cc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2C1=O,train,8,0,1,324337
pos,POS-C003167,CC(C)CN1CCn2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2C1=O,train,8,0,1,474655
pos,POS-C003169,CC(C)CNC(=O)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2,train,8,0,1,371936
pos,POS-C003173,CC(C)CNC(=O)/C=C/CCc1ccc2c(c1)OCO2,train,8,0,1,147229
pos,POS-C003174,CC(C)CNC(=O)C1CCN(C(=O)c2ccc(S(C)(=O)=O)nc2)CC1,train,5,0,1,194765
pos,POS-C003175,CC(C)CNC(=O)CC/C=C/c1ccc2c(c1)OCO2,train,8,0,1,147213
pos,POS-C003176,CC(C)CNC(=O)CCN1C(=O)c2ccccc2S1(=O)=O,train,8,0,1,71824
pos,POS-C003178,CC(C)CNC(=O)Cn1cnc(-c2ccc(F)cc2)cc1=O,train,5,0,1,134241
pos,POS-C003179,CC(C)CNC(=O)N1CCC(C(O)c2ccc(Cl)cc2)CC1,train,8,0,1,526526
pos,POS-C003180,CC(C)CNC(=O)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,train,8,0,1,102361
pos,POS-C003181,CC(C)CNC(=O)c1cc2nc(C(C)(C)C)cc(C(F)(F)F)n2n1,train,16,0,2,145005
pos,POS-C003182,CC(C)CNC(=O)c1ccc(Cl)c(NC(=O)CC2CCCC2)c1,train,5,0,1,232661
pos,POS-C003183,CC(C)CNC(=O)c1ccc(NC(=O)c2ccnnc2)cc1Cl,train,5,0,1,129844
pos,POS-C003184,CC(C)CNC(=O)c1ccc(NC(=O)c2cnc3c(cnn3C(C)C)c2)cc1Cl,train,5,0,1,316917
pos,POS-C003185,CC(C)CNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,train,9,0,2,210808
pos,POS-C003187,CC(C)CNC(=O)c1nc(N2CCCC2)c2cnn(C)c2n1,train,8,0,1,111498
pos,POS-C003189,CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,train,6,0,1,460215
pos,POS-C003191,CC(C)CNc1ccnc(NCc2csc(-c3ccccc3)n2)n1,train,8,0,1,222419
pos,POS-C003192,CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1,train,16,0,2,518031
pos,POS-C003193,CC(C)CNc1nc(N2CCN(CC3CCCOC3)CC2)ncc1C(=O)NCc1ccccc1,train,7,0,1,389574
pos,POS-C003194,CC(C)COC(=O)N1CCC(S(=O)(=O)Cc2ccccc2)CC1,train,5,0,1,471371
pos,POS-C003195,CC(C)COC(=O)Nc1nnc(Sc2ncc(C(F)(F)F)cc2Cl)s1,train,5,0,1,37838
pos,POS-C003196,CC(C)COC(=O)c1ccccc1N1C(=O)C2C3CCC(C3)C2C1=O,train,5,0,1,291434
pos,POS-C003199,CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,train,32,0,1,371989
pos,POS-C003201,CC(C)COc1ccc(C(=O)N(Cc2cccc3ccccc23)C2CCS(=O)(=O)C2)cc1,train,8,0,1,387008
pos,POS-C003205,CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1,train,24,0,1,381658
pos,POS-C003206,CC(C)COc1cccc(C(=O)N2CCCCC2C2CNC(=O)C2)c1,train,8,0,1,298781
pos,POS-C003209,CC(C)CS(=O)(=O)C1CCCN(C(=O)c2ccsc2)C1,train,8,0,1,77573
pos,POS-C003210,CC(C)CS(=O)(=O)C1CCN(C(=O)NC2CCCC2)CC1,train,8,0,1,515443
pos,POS-C003212,CC(C)CS(=O)(=O)C1CN(C(=O)c2ccc(C#N)cc2)C1,train,5,0,1,99386
pos,POS-C003213,CC(C)CS(=O)(=O)C1CN(C(=O)c2ccc3c(c2)OCO3)C1,train,5,0,1,105027
pos,POS-C003214,CC(C)CS(=O)(=O)N1CCC(COc2ccncc2Cl)CC1,train,5,0,1,111999
pos,POS-C003215,CC(C)CS(=O)(=O)N1CCCC(c2nnc3n2CCC3)C1,train,7,0,1,79356
pos,POS-C003216,CC(C)CS(=O)(=O)NCC(c1ccoc1)N1CCSCC1,train,16,0,2,79086
pos,POS-C003217,CC(C)CS(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1,train,1,0,1,264474
pos,POS-C003218,CC(C)CS(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1ccco1)CC2,train,8,0,1,180473
pos,POS-C003219,CC(C)CS(=O)(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)CO2,train,5,0,1,110674
pos,POS-C003220,CC(C)CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,77374
pos,POS-C003221,CC(C)CSc1nc(O)cc(=O)n1-c1ccc(Br)cc1,train,5,0,1,62648
pos,POS-C003222,CC(C)C[C@@H](C(=O)N[C@H](C(=O)OC1CCCC1)c1ccccc1)[C@H](O)C(=O)NO,train,8,0,1,325810
pos,POS-C003223,CC(C)C[C@@H](C(=O)Nc1ccc2[nH]ccc2c1)N1Cc2ccccc2C1=O,train,5,0,1,335977
pos,POS-C003230,CC(C)C[C@@H]1COC(C2=N[C@H](CC(C)C)CO2)=N1,train,8,0,1,79004
pos,POS-C003231,CC(C)C[C@@H]1COC(c2cccc(C3=N[C@H](CC(C)C)CO3)n2)=N1,train,8,0,1,270162
pos,POS-C003232,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,5,0,1,409620
pos,POS-C003233,CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)[C@@H]2CCCCN2C1=O,train,8,0,1,554297
pos,POS-C003234,CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@]34C[C@@H]5[C@@]6(C)CCCC(C)(C)C6CC[C@@]5(C)N(c5ccccc53)[C@H]4N2C1=O,train,5,0,1,411572
pos,POS-C003237,CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,110297
pos,POS-C003238,CC(C)C[C@H](N)C(=O)Nc1ccc(Oc2ccccc2)cc1,train,8,0,1,224303
pos,POS-C003239,CC(C)C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1,train,4,0,1,30480
pos,POS-C003241,CC(C)C[C@H](NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O,train,5,0,1,344430
pos,POS-C003242,CC(C)C[C@H](NC(=O)CCCc1ccccc1)c1nc2ccccc2[nH]1,train,8,0,1,341996
pos,POS-C003244,CC(C)C[C@H](NC(=O)CCn1ccc2ccccc21)C(=O)O,train,5,0,1,186788
pos,POS-C003245,CC(C)C[C@H](NC(=O)CN)C(=O)O,train,5,0,1,436386
pos,POS-C003246,CC(C)C[C@H](NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O,train,5,0,1,353071
pos,POS-C003247,CC(C)C[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,train,5,0,1,270973
pos,POS-C003248,CC(C)C[C@H](NC(=O)Cc1ccccc1)C(=O)N1CCCCC1,train,5,0,1,271181
pos,POS-C003249,CC(C)C[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,train,8,0,1,355981
pos,POS-C003252,CC(C)C[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O,train,5,0,1,151034
pos,POS-C003253,CC(C)C[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O,train,5,0,1,194659
pos,POS-C003254,CC(C)C[C@H](NC(=O)Cn1ncc2ccccc2c1=O)C(=O)O,train,5,0,1,139144
pos,POS-C003259,CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O,train,26,0,1,152524
pos,POS-C003260,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O,train,13,0,1,53721
pos,POS-C003262,CC(C)C[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,5,0,1,267362
pos,POS-C003263,CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O,train,5,0,1,443486
pos,POS-C003266,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,4,0,1,414691
pos,POS-C003267,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,8,0,1,421989
pos,POS-C003268,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,5,0,1,327845
pos,POS-C003269,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,4,0,1,419753
pos,POS-C003270,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,8,0,1,407475
pos,POS-C003272,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,8,0,1,400613
pos,POS-C003273,CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O,train,5,0,1,400760
pos,POS-C003274,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,train,8,0,1,404087
pos,POS-C003275,CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(=O)O)C(=O)NCCCCN=C(N)N,train,8,0,1,115079
pos,POS-C003276,CC(C)C[C@H](NC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)O,train,5,0,1,311255
pos,POS-C003277,CC(C)C[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,train,1,0,1,458882
pos,POS-C003278,CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)[C@H](CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1,train,5,0,1,399174
pos,POS-C003279,CC(C)C[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,train,5,0,1,142487
pos,POS-C003280,CC(C)C[C@H](NC(=O)c1cnc2sccn2c1=O)C(=O)O,train,5,0,1,43680
pos,POS-C003281,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,5,0,1,360767
pos,POS-C003282,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,train,5,0,1,498614
pos,POS-C003283,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccc(N3CCOCC3)cc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,train,5,0,1,557297
pos,POS-C003284,CC(C)C[C@H]1C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](Cc2ccccc2)C(=O)N(C)[C@@H](CC(C)C)C(=O)O[C@H](C)C(=O)N1C,train,8,0,1,425450
pos,POS-C003285,CC(C)Cc1cc(-c2nn3c(-c4cnccn4)nnc3s2)n[nH]1,train,5,0,1,62340
pos,POS-C003286,CC(C)Cc1cc(-c2nn3c(C(C)(C)C)nnc3s2)n[nH]1,train,5,0,1,511260
pos,POS-C003287,CC(C)Cc1cc(-c2nn3c(CC(C)C)nnc3s2)n[nH]1,train,6,0,1,511254
pos,POS-C003289,CC(C)Cc1cc(-c2nn3c(CSC(C)C)nnc3s2)n[nH]1,train,8,0,1,76318
pos,POS-C003290,CC(C)Cc1cc(-c2nn3c(CSCc4ccccc4)nnc3s2)n[nH]1,train,8,0,1,219792
pos,POS-C003292,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,8,0,1,266448
pos,POS-C003294,CC(C)Cc1cc(C(=O)O)cc(=O)[nH]1,train,8,0,1,3861
pos,POS-C003296,CC(C)Cc1cc(N2CCC(O)(c3nccn3C)CC2)ncn1,train,8,0,1,194939
pos,POS-C003299,CC(C)Cc1ccc(C(C)C(=O)NCCN2CCOCC2)cc1,train,7,0,1,272290
pos,POS-C003300,CC(C)Cc1ccc(C(C)C(=O)NCCc2ccccn2)cc1,train,8,0,1,484469
pos,POS-C003302,CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1,train,16,0,1,263271
pos,POS-C003303,CC(C)Cc1ccc(C(C)c2nc3nccc(-c4ccnn4C)n3n2)cc1,train,5,0,1,318778
pos,POS-C003304,CC(C)Cc1csc(-c2csc(S(=O)(=O)NCCN3CCOCC3)c2)n1,train,8,0,1,194603
pos,POS-C003305,CC(C)Cc1csc2[nH]c(=S)n(-c3ccccc3)c(=O)c12,train,5,0,1,127805
pos,POS-C003307,CC(C)Cc1nc(C(=O)O)cs1,train,6,0,1,435472
pos,POS-C003310,CC(C)Cc1ncc(NC(=O)C2(C(=O)O)CC3(CCC3)C2)cn1,train,8,0,1,190144
pos,POS-C003311,CC(C)Cc1nnc(-c2cc3ccccc3n2CC(=O)NCc2ccc3c(c2)OCO3)o1,train,8,0,1,365761
pos,POS-C003312,CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(O)cc2)s1,train,5,0,1,348666
pos,POS-C003313,CC(C)Cc1nnc(NC(=O)CC2(n3cccc3)CCOCC2)s1,train,5,0,1,526464
pos,POS-C003314,CC(C)Cc1nnc(NC(=O)COc2cccc3c2ccn3C)s1,train,5,0,1,524977
pos,POS-C003315,CC(C)Cc1nnc(NC(=O)c2ccnn2C)s1,train,5,0,1,16791
pos,POS-C003316,CC(C)Cc1nnc2c(C(=O)O)cccn12,train,8,0,1,14362
pos,POS-C003317,CC(C)Cc1nnc2sc(-c3cncc(Br)c3)nn12,train,5,0,1,23383
pos,POS-C003319,CC(C)Cc1noc(CN2CC(CO)Oc3ccccc32)n1,train,5,0,1,145395
pos,POS-C003320,CC(C)Cc1sc(Cl)nc1C(=O)NCCc1cnc[nH]1,train,7,0,1,508049
pos,POS-C003321,CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1,train,8,0,1,448190
pos,POS-C003323,CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21,train,13,0,2,539812
pos,POS-C003324,CC(C)Cn1c(-c2cccc(Cl)c2)nc2nc3ccccc3nc21,train,5,0,1,478084
pos,POS-C003325,CC(C)Cn1c(=O)[nH]c(=O)c2c(C(=O)N3CCCC34CCN(C)CC4)cc(C(C)C)nc21,train,8,0,1,372372
pos,POS-C003326,CC(C)Cn1c(=O)c(-c2ccc(C(=O)N3CCC4(CC3)OCCO4)cc2)nc2ccccc21,train,5,0,1,386831
pos,POS-C003327,CC(C)Cn1c(=O)c(-c2ccc(C(=O)NCc3ccncc3)cc2)nc2ccccc21,train,8,0,1,375945
pos,POS-C003328,CC(C)Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)nn2c2ccccc21,train,5,0,1,491935
pos,POS-C003329,CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21,train,5,0,1,503081
pos,POS-C003330,CC(C)Cn1c(C(C)NC(=O)Cc2ccccc2)nc2ccccc21,train,8,0,1,319814
pos,POS-C003331,CC(C)Cn1c(CCNC(=O)c2ccccc2F)nc2cccnc21,train,5,0,1,255428
pos,POS-C003332,CC(C)Cn1c([C@H]2CCCO2)nnc1N1CC(C)OC2(CCOCC2)C1,train,8,0,1,272915
pos,POS-C003333,CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21,train,7,0,1,367292
pos,POS-C003334,CC(C)Cn1cc(C(=O)N2CC3(C2)CC(F)(F)C3)cn1,train,8,0,1,73025
pos,POS-C003336,CC(C)Cn1cc(C(=O)O)cn1,train,8,0,1,558328
pos,POS-C003337,CC(C)Cn1cc(NC(=O)C2CCNC(=O)C2)cn1,train,8,0,1,51484
pos,POS-C003338,CC(C)Cn1cc(NC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)cn1,train,8,0,1,226712
pos,POS-C003341,CC(C)Cn1ccc(C(=O)O)n1,train,8,0,1,558564
pos,POS-C003344,CC(C)Cn1cnc2c(N)nc3ccccc3c21,train,29,0,1,66887
pos,POS-C003345,CC(C)Cn1nc(CC(=O)NCC(=O)c2ccccc2)c2ccccc2c1=O,train,8,0,1,336148
pos,POS-C003346,CC(C)Cn1nc(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c2ccccc2c1=O,train,5,0,1,366213
pos,POS-C003349,CC(C)Cn1ncc(C(=O)Nc2ccc3c(c2)CCN3C(N)=O)c1C(F)F,train,5,0,1,220311
pos,POS-C003350,CC(C)Cn1ncc(NC(=O)N2CCNC(=O)C2C)c1C(F)F,train,5,0,1,76503
pos,POS-C003351,CC(C)Cn1ncc(NC(=O)N2CCc3cc(F)ccc3C2)c1C(F)F,train,8,0,1,220429
pos,POS-C003353,CC(C)Cn1ncc2cc(C(=O)O)cnc21,train,8,0,1,14354
pos,POS-C003354,CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)NCCN(C)C)cc21,train,8,0,1,340548
pos,POS-C003355,CC(C)Cn1nccc1C(=O)O,train,8,0,1,558642
pos,POS-C003358,CC(C)Cn1nnc2c1CC(C(=O)O)CC2,train,8,0,1,17917
pos,POS-C003359,CC(C)N(C(=O)COc1ccc(Cl)cc1C(N)=O)C1CCCC1,train,8,0,1,189353
pos,POS-C003360,CC(C)N(C(=O)CSc1ccc(NC(=O)C2CC2)nn1)C(C)C,train,5,0,1,521178
pos,POS-C003361,CC(C)N(C(=O)CSc1ccc(NC(=O)c2ccccc2)nn1)C(C)C,train,8,0,1,265536
pos,POS-C003363,CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1Cl)C(C)C,train,8,0,1,173902
pos,POS-C003366,CC(C)N(C(=O)c1nn(-c2ccc(F)cc2)ccc1=O)c1cnn(C)c1,train,8,0,1,209760
pos,POS-C003367,CC(C)N(C(=O)n1cnn(-c2ccc(Cl)cc2Cl)c1=O)c1ccc(F)cc1F,train,5,0,1,199627
pos,POS-C003368,CC(C)N(C)C(=O)C1CCN(C(=O)CCc2ccc(C(=O)O)cc2)CC1,train,8,0,1,298953
pos,POS-C003369,CC(C)N(C)C(=O)C1CCN(c2ncc(C#N)cc2Cl)CC1,train,8,0,1,144854
pos,POS-C003370,CC(C)N(C)C(=O)N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,train,5,0,1,463704
pos,POS-C003372,CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1,train,5,0,1,245661
pos,POS-C003373,CC(C)N(CC(N)=O)C(=O)C1CCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1,train,5,0,1,263763
pos,POS-C003374,CC(C)N(CC(N)=O)C(=O)c1csc(C2CCCCC2)c1,train,5,0,1,521080
pos,POS-C003375,CC(C)N(CCC(=O)O)C(=O)C1CCCN(C(=O)N2CCCC2)C1,train,8,0,1,197471
pos,POS-C003376,CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1,train,8,0,1,547266
pos,POS-C003377,CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,train,16,0,1,325043
pos,POS-C003378,CC(C)N(CCCCO)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,train,8,0,1,492790
pos,POS-C003379,CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,train,8,0,1,551544
pos,POS-C003380,CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,train,6,0,1,379503
pos,POS-C003382,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,5,0,1,401100
pos,POS-C003383,CC(C)N(CCCNC(=O)c1cc2sccc2n1C)Cc1ccccc1,train,7,0,1,323354
pos,POS-C003384,CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C,train,13,0,1,79968
pos,POS-C003386,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,5,0,1,406986
pos,POS-C003389,CC(C)N(Cc1ccccn1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2,train,8,0,1,170314
pos,POS-C003390,CC(C)N1C(=O)C(O)(CC(=O)c2ccc(Cl)s2)c2ccccc21,train,5,0,1,163708
pos,POS-C003394,CC(C)N1C(=O)CN(C(=O)CC2(C)CCS(=O)(=O)N2)CC1(C)C,train,5,0,1,115066
pos,POS-C003395,CC(C)N1C(=O)c2cccnc2Sc2cc(C(=O)N3CCCN(C)CC3)ccc21,train,5,0,1,341121
pos,POS-C003396,CC(C)N1C(=O)c2cccnc2Sc2cc(NC(=O)Cc3ccsc3)ccc21,train,8,0,1,307214
pos,POS-C003397,CC(C)N1C2CCC1CC(C(=O)O)C2,train,8,0,1,18818
pos,POS-C003398,CC(C)N1CC(C(=O)O)CC1=O,train,5,0,1,501841
pos,POS-C003399,CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,train,15,0,1,474762
pos,POS-C003400,CC(C)N1CC(NC(=O)C2CCCN(C(=O)c3ccc(Cl)cc3)C2)CC1=O,train,8,0,1,296163
pos,POS-C003402,CC(C)N1CC(NC(=O)c2cc(C(F)F)n(C)n2)CC1=O,train,8,0,1,48489
pos,POS-C003403,CC(C)N1CCC(C(=O)NCC(C)(O)CN2CCOCC2)CC1,train,8,0,1,527023
pos,POS-C003404,CC(C)N1CCC(CC(=O)N2CCc3c(c(-c4nc(C5CC5)no4)nn3C)C2)CC1,train,8,0,1,491255
pos,POS-C003405,CC(C)N1CCC(CNC(=O)NCCOc2ccccc2)CC1,train,8,0,1,237317
pos,POS-C003406,CC(C)N1CCC(CNC(=O)c2ccc3c(c2)OCO3)CC1,train,8,0,1,192573
pos,POS-C003407,CC(C)N1CCC(CNS(=O)(=O)Cc2ccc(F)cc2)CC1,train,8,0,1,153419
pos,POS-C003408,CC(C)N1CCC(N(C)C(=O)c2cnc3[nH]ccc3c2)CC1,train,8,0,1,193187
pos,POS-C003410,CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1,train,5,0,1,549877
pos,POS-C003411,CC(C)N1CCC(N2CCN(c3nc4ccccc4s3)CC2)C1=O,train,8,0,1,232126
pos,POS-C003412,CC(C)N1CCC(NC(=O)c2c(Cl)cccc2Cl)CC1,train,5,0,1,105126
pos,POS-C003413,CC(C)N1CCC(NC(=O)c2ccc(F)cn2)CC1,train,8,0,1,511024
pos,POS-C003414,CC(C)N1CCC(NC(=O)c2cn(C)nc2-c2ccccc2)CC1,train,8,0,1,268793
pos,POS-C003415,CC(C)N1CCCC(N2CCCC(n3cc(CO)nn3)C2)C1=O,train,8,0,1,154706
pos,POS-C003416,CC(C)N1CCCn2cc(S(=O)(=O)Nc3ccc(Oc4ccccc4)cc3)cc2C1=O,train,8,0,1,547253
pos,POS-C003417,CC(C)N1CCN(C(=O)c2cc(NC3CC3)ncc2Cl)CC1,train,8,0,1,150169
pos,POS-C003419,CC(C)N1CCN(C2CCN(C(=O)Nc3cnn4ccccc34)C2)CC1,train,5,0,1,271500
pos,POS-C003420,CC(C)N1CCN(C2CCN(C(=O)c3nccc4ccsc34)C2)CC1,train,5,0,1,269401
pos,POS-C003421,CC(C)N1CCN(CC#CCOC2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1,train,7,0,1,491371
pos,POS-C003422,CC(C)N1CCN(CC#CCOC2CCN(c3ccc(C(F)(F)F)nc3)CC2)CC1,train,8,0,1,345663
pos,POS-C003424,CC(C)N1CCN(CC#CCOC2CCN(c3ccnc4ccccc34)CC2)CC1,train,6,0,1,381725
pos,POS-C003425,CC(C)N1CCN(CC#CCOC2CCN(c3nccnc3C#N)CC2)CC1,train,8,0,1,325905
pos,POS-C003426,CC(C)N1CCN(CC#CCOC2CCN(c3ncnc4ccc(Cl)cc34)CC2)CC1,train,8,0,1,371253
pos,POS-C003428,CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1,train,8,0,1,386430
pos,POS-C003430,CC(C)N1CCN(c2ccc(C(=O)NCC3CCCCC3O)cc2)CC1,train,8,0,1,327013
pos,POS-C003432,CC(C)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,train,13,0,1,551451
pos,POS-C003433,CC(C)N1CCN(c2ccc3nnc(C4CCC4)n3n2)CC1,train,8,0,1,521205
pos,POS-C003435,CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1,train,10,0,1,17092
pos,POS-C003436,CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,train,9,0,1,390786
pos,POS-C003438,CC(C)NC(=O)C1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1,train,5,0,1,223900
pos,POS-C003439,CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1,train,21,0,1,413245
pos,POS-C003441,CC(C)NC(=O)CCNC1CCCN(C)c2ccccc21,train,5,0,1,196347
pos,POS-C003442,CC(C)NC(=O)CN(C)C1CCN(c2ccccc2Cl)C1=O,train,8,0,1,147696
pos,POS-C003443,CC(C)NC(=O)CN(C)c1nnc(Cc2ccc(F)cc2)s1,train,8,0,1,102537
pos,POS-C003446,CC(C)NC(=O)CN1CCN(c2ncc(C(=O)NCc3ccccc3)c(N)n2)CC1,train,8,0,1,325627
pos,POS-C003447,CC(C)NC(=O)CN1C[C@H]2[C@](C(F)(F)F)(CCCS2(=O)=O)C1,train,8,0,1,51827
pos,POS-C003448,CC(C)NC(=O)CNC(=O)c1ccnc(-c2ccco2)c1,train,8,0,1,96613
pos,POS-C003449,CC(C)NC(=O)CNC1CCCOc2ccc(F)cc21,train,7,0,1,108031
pos,POS-C003451,CC(C)NC(=O)CSc1ccccc1C(=O)N(C)CCN(C)c1ccccc1,train,8,0,1,344254
pos,POS-C003452,CC(C)NC(=O)Cc1nnc2cc(-c3nc(C4CC4)no3)ccn12,train,8,0,1,136158
pos,POS-C003453,CC(C)NC(=O)Cn1cc(C(=O)c2cc3cccnc3s2)c2ccccc21,train,8,0,1,307160
pos,POS-C003455,CC(C)NC(=O)N1CCCC(c2nnc(-c3cccs3)o2)C1,train,16,0,1,106363
pos,POS-C003457,CC(C)NC(=O)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1,train,8,0,1,232118
pos,POS-C003459,CC(C)NC(=O)NC(=O)C(C)N(C)C1CCNC1=O,train,5,0,1,33472
pos,POS-C003462,CC(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CC2CCC1C2,train,8,0,1,152902
pos,POS-C003463,CC(C)NC(=O)Nc1cc(C2(C)CCCC2)on1,train,8,0,1,51898
pos,POS-C003464,CC(C)NC(=O)Nc1ccc(C(=O)O)cc1,train,8,0,1,15767
pos,POS-C003466,CC(C)NC(=O)Nc1nc2cc3c(cc2s1)OCO3,train,8,0,1,25582
pos,POS-C003467,CC(C)NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O,train,8,0,1,286859
pos,POS-C003468,CC(C)NC(=O)c1cc(N)ncc1Br,train,8,0,1,440837
pos,POS-C003469,CC(C)NC(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4cc(F)cc(F)c4)ccc3n2C)cc1,train,6,0,1,363505
pos,POS-C003470,CC(C)NC(=O)c1ccc(C(=O)O)cc1,train,8,0,1,14914
pos,POS-C003472,CC(C)NC(=O)c1ccc(COc2cc(Cl)ccc2Cl)o1,train,8,0,1,456773
pos,POS-C003473,CC(C)NC(=O)c1ccc(Cl)cc1NC(=O)C1CC1,train,10,0,1,68065
pos,POS-C003474,CC(C)NC(=O)c1ccc(OCC2CCCN(C(=O)C3CC3)C2)cc1,train,8,0,1,298903
pos,POS-C003478,CC(C)NC(=O)c1nc(-c2ccnc(N3CCOCC3)c2)no1,train,8,0,1,104076
pos,POS-C003479,CC(C)NC(=O)c1nnc(N2CCC(Oc3ccccc3Cl)CC2)n1C,train,8,0,1,230210
pos,POS-C003481,CC(C)NC(=O)c1sc2nc(-c3cccs3)ccc2c1N,train,5,0,1,91163
pos,POS-C003482,CC(C)NCC(=O)N/N=C/c1ccc(OC2CSC2)cc1,train,17,0,1,108423
pos,POS-C003485,CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,train,32,0,1,237566
pos,POS-C003486,CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,train,16,0,1,238035
pos,POS-C003488,CC(C)NCC(O)COc1cccc2ccccc12,train,21,0,1,520360
pos,POS-C003489,CC(C)NCC(O)c1cc(O)cc(O)c1,train,13,0,1,18294
pos,POS-C003490,CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,train,5,0,1,506393
pos,POS-C003491,CC(C)NCC(O)c1ccc(O)c(O)c1,train,10,0,1,18307
pos,POS-C003493,CC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21,train,5,0,1,178331
pos,POS-C003495,CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Cl)cc1,train,10,0,1,371265
pos,POS-C003498,CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1,train,16,0,1,237579
pos,POS-C003501,CC(C)NS(=O)(=O)N1CCN(c2ncnc3c(F)cccc23)CC1,train,7,0,1,514377
pos,POS-C003503,CC(C)NS(=O)(=O)c1ccc(NC(=O)Cc2cccs2)cc1,train,5,0,1,99475
pos,POS-C003505,CC(C)NS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1,train,5,0,1,96868
pos,POS-C003506,CC(C)NS(=O)(=O)c1cnccc1N1CCN(CCO)CC1,train,8,0,1,79457
pos,POS-C003507,CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1,train,13,0,1,312154
pos,POS-C003508,CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1,train,5,0,1,529130
pos,POS-C003509,CC(C)Nc1ccc(C(=O)N2CC3(C2)C(C(N)=O)CCS3(=O)=O)cn1,train,8,0,1,149609
pos,POS-C003510,CC(C)Nc1ccc(C(=O)NC2(C)CCOC2)cn1,train,16,0,1,76698
pos,POS-C003511,CC(C)Nc1cccc(C(=O)O)c1,train,8,0,1,3706
pos,POS-C003512,CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,train,16,0,1,343667
pos,POS-C003514,CC(C)Nc1nc(N2CCN(C3CCCCC3)CC2)nc2c1cnn2C,train,8,0,1,272821
pos,POS-C003515,CC(C)Nc1nc(NC(C)C)nc(SCCOc2ccccc2)n1,train,8,0,1,526653
pos,POS-C003518,CC(C)Nc1ncnc2ccc(I)cc12,train,16,0,2,12916
pos,POS-C003519,CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1,train,10,0,1,29947
pos,POS-C003520,CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,train,10,0,1,284197
pos,POS-C003522,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/C(F)(F)COc2ccccc2)[C@H](O)C[C@@H]1O,train,16,0,1,381633
pos,POS-C003524,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O,train,13,0,1,551846
pos,POS-C003525,CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1,train,13,0,1,386457
pos,POS-C003526,CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1,train,8,0,1,552144
pos,POS-C003528,CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1,train,8,0,1,480571
pos,POS-C003529,CC(C)OC(=O)N[C@H]1Cc2c(n(Cc3ccccn3)c3ccc(C#N)cc23)C1,train,7,0,1,334458
pos,POS-C003531,CC(C)OC(=O)[C@@H](Cc1ccccc1)NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1,train,8,0,1,402177
pos,POS-C003532,CC(C)OC(=O)[C@@]12CCCN1C[C@@H](O[Si](C)(C)C)C2,train,5,0,1,80019
pos,POS-C003533,CC(C)OC(=O)[C@H](C)N[P@](=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)Oc1ccccc1,train,45,0,1,325507
pos,POS-C003535,CC(C)OC(=O)c1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1,train,5,0,1,251095
pos,POS-C003537,CC(C)OC(=O)c1cccc(NC(=O)CSc2nncn2C)c1,train,8,0,1,100975
pos,POS-C003538,CC(C)OC(C)(C)CS(=O)(=O)NCC(C)c1nccs1,train,8,0,1,53605
pos,POS-C003540,CC(C)OC1CCN(C(=O)CCc2cccnc2)CC1,train,8,0,1,520937
pos,POS-C003541,CC(C)OC1CN(C(=O)Nc2cn(C)cc(Br)c2=O)C1,train,5,0,1,48264
pos,POS-C003542,CC(C)OCC(=O)Nc1c(-c2cnn(C)c2)nc2n1CCCC2,train,8,0,1,151502
pos,POS-C003543,CC(C)OCC1C(=O)N(c2cccc(-c3cccs3)c2)C(=O)N1C,train,5,0,1,217577
pos,POS-C003544,CC(C)OCCCN1C(=O)CCC1c1c[nH]c2ccccc12,train,10,0,1,230616
pos,POS-C003545,CC(C)OCCCN1CC2=C(C1=O)C(c1ccc(OCc3ccccc3)cc1)NC(=O)N2,train,8,0,1,550665
pos,POS-C003548,CC(C)OCCCNC(=S)Nc1ccc(Oc2ccccc2)cc1,train,8,0,1,535570
pos,POS-C003549,CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)Nc3ccc(F)c(F)c3)nnc12,train,8,0,1,366324
pos,POS-C003551,CC(C)OCCn1c(=S)[nH]c(=O)c2[nH]ccc21,train,5,0,1,16368
pos,POS-C003553,CC(C)OCc1ccc(C(=O)N2CCC(c3nnc4ccc(C(C)(C)C)nn34)CC2)o1,train,5,0,1,359807
pos,POS-C003554,CC(C)OCc1ccccc1CC(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,train,8,0,1,325224
pos,POS-C003555,CC(C)Oc1cc(CNC(=O)c2ncoc2C2CCCO2)ccn1,train,8,0,1,183909
pos,POS-C003556,CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2ccccc2)nc2ncnn12,train,8,0,1,307844
pos,POS-C003557,CC(C)Oc1cc(N2CCN(C3CCNC3)CC2)ncn1,train,8,0,1,515198
pos,POS-C003561,CC(C)Oc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1,train,11,0,1,362413
pos,POS-C003562,CC(C)Oc1ccc(-c2nc(-c3cccc4c3CC[C@@H]4NCCO)no2)cc1C#N,train,16,0,1,492316
pos,POS-C003563,CC(C)Oc1ccc(-c2nn([C@@H](C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F,train,27,0,1,408189
pos,POS-C003565,CC(C)Oc1ccc(-n2cnc3cc(/C=C\c4ccc(C(C)(C)O)cc4)ccc32)cc1,train,8,0,1,552095
pos,POS-C003567,CC(C)Oc1ccc(C(=O)N(C)C2CN(c3cnccn3)C2)cn1,train,8,0,1,184784
pos,POS-C003568,CC(C)Oc1ccc(C(=O)N2CC(n3nc(-c4ccccc4)ccc3=O)C2)cn1,train,8,0,1,334605
pos,POS-C003569,CC(C)Oc1ccc(C(=O)N2CC3(CC(c4ccccc4)C3)C2)cn1,train,8,0,1,317540
pos,POS-C003570,CC(C)Oc1ccc(C(=O)N2CCC(c3ccsc3)CC2)cc1,train,8,0,1,263329
pos,POS-C003571,CC(C)Oc1ccc(C(=O)N2CCC(c3nn[nH]n3)C2)cc1,train,5,0,1,103802
pos,POS-C003573,CC(C)Oc1ccc(C(=O)N2CCCC(c3cnn(C)c3)C2)cn1,train,8,0,1,476651
pos,POS-C003574,CC(C)Oc1ccc(C(=O)N2CCCN(C3CCOC3)CC2)cc1,train,8,0,1,271257
pos,POS-C003575,CC(C)Oc1ccc(C(=O)N2CCN(C(=O)c3cnn4c3CCCC4)CC2)cc1,train,8,0,1,343437
pos,POS-C003576,CC(C)Oc1ccc(C(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)cc1,train,5,0,1,337171
pos,POS-C003577,CC(C)Oc1ccc(C(=O)N2CCN(c3ccc(-n4cncn4)nn3)CC2)cc1,train,8,0,1,483659
pos,POS-C003578,CC(C)Oc1ccc(C(=O)NC2CCc3nn(C)c(=O)cc3C2)cc1,train,5,0,1,262106
pos,POS-C003579,CC(C)Oc1ccc(C(=O)NCC(C)(O)Cc2ccsc2)cc1,train,5,0,1,229792
pos,POS-C003581,CC(C)Oc1ccc(C(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1,train,8,0,1,495920
pos,POS-C003583,CC(C)Oc1ccc(C(=O)NCCNC(=O)c2cnccn2)cc1,train,8,0,1,469555
pos,POS-C003584,CC(C)Oc1ccc(C(=O)NCCn2ncc3c(NCc4ccc(F)cc4)ncnc32)cc1,train,8,0,1,366448
pos,POS-C003585,CC(C)Oc1ccc(C(=O)NCc2cc(-c3ccco3)n(C)n2)cc1,train,8,0,1,256463
pos,POS-C003588,CC(C)Oc1ccc(C(=O)NCc2cncc(-c3ccoc3)c2)cc1,train,8,0,1,538453
pos,POS-C003589,CC(C)Oc1ccc(C(=O)NCc2nccnc2-c2ccco2)cn1,train,8,0,1,529391
pos,POS-C003590,CC(C)Oc1ccc(C(=O)Nc2cc(=O)oc3ccccc23)cc1,train,5,0,1,244389
pos,POS-C003591,CC(C)Oc1ccc(C(=O)Nc2ccc3ccccc3c2)cc1,train,5,0,1,482288
pos,POS-C003592,CC(C)Oc1ccc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc1,train,8,0,1,249330
pos,POS-C003593,CC(C)Oc1ccc(C(=O)Nc2ccccc2N2CCOCC2)cc1,train,8,0,1,483957
pos,POS-C003594,CC(C)Oc1ccc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)cc1,train,5,0,1,323176
pos,POS-C003595,CC(C)Oc1ccc(C(=O)Nc2nn(C)c3c2C(C)CC(=O)N3)cc1,train,8,0,1,225878
pos,POS-C003596,CC(C)Oc1ccc(C(C)NC(=O)N2CCN(C(C)C)CC2)cc1,train,7,0,1,272586
pos,POS-C003599,CC(C)Oc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2O3)cc1,train,5,0,1,375671
pos,POS-C003601,CC(C)Oc1ccc(Cl)cc1C(=O)NC(c1nc(C2CC2)no1)C(C)C,train,8,0,1,480563
pos,POS-C003602,CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCC[C@@H](C(=O)O)C3)n2)c1,train,6,0,1,378047
pos,POS-C003605,CC(C)Oc1ccc(OCCSc2nnc(-c3ccccc3)n2N)cc1,train,8,0,1,260202
pos,POS-C003606,CC(C)Oc1ccc(OCCn2cnc3c(N)ncnc32)cc1,train,8,0,1,140125
pos,POS-C003607,CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ncco4)c(OCC(=O)O)c3)CC2)cc1,train,8,0,1,368207
pos,POS-C003609,CC(C)Oc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1,train,5,0,1,522081
pos,POS-C003610,CC(C)Oc1ccc2ccccc2c1CNCCOc1ccccn1,train,8,0,1,317609
pos,POS-C003611,CC(C)Oc1cccc(C(=O)NC2(C)CCOCC2)n1,train,5,0,1,110225
pos,POS-C003612,CC(C)Oc1cccc(CC(=O)NC2CCCc3cn(C(C)C)nc32)c1,train,8,0,1,325087
pos,POS-C003613,CC(C)Oc1cccc(CN(C)C(=O)Cc2c[nH]c3ccccc23)c1,train,8,0,1,317396
pos,POS-C003615,CC(C)Oc1ccccc1-c1cnc2c(c1)CC(=O)N2,train,8,0,1,516852
pos,POS-C003618,CC(C)Oc1ccccc1NC(=O)c1ccn(C)c(=O)c1,train,8,0,1,134874
pos,POS-C003619,CC(C)Oc1ccccc1NS(=O)(=O)c1ccnn1C1CCC1,train,5,0,1,145715
pos,POS-C003623,CC(C)Oc1cnccc1NC(=O)N1C2CCC1CC(CCF)C2,train,8,0,1,234646
pos,POS-C003626,CC(C)Oc1ncccc1CNC(=O)c1cc2c(nn1)CCOC2,train,5,0,1,469418
pos,POS-C003627,CC(C)Oc1ncccc1NC(=O)N1CCOCC2(CC2)C1,train,8,0,1,150702
pos,POS-C003630,CC(C)S(=O)(=O)CC(=O)N1CCOC2(CCc3ccccc32)C1,train,7,0,1,526302
pos,POS-C003631,CC(C)S(=O)(=O)CC(=O)Nc1c2c(nn1C)CCC2,train,8,0,1,32132
pos,POS-C003632,CC(C)S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1,train,8,0,1,454910
pos,POS-C003634,CC(C)S(=O)(=O)NC[C@H](C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1,train,5,0,1,258193
pos,POS-C003635,CC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F,train,5,0,1,329077
pos,POS-C003636,CC(C)S(=O)(=O)Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2,train,8,0,1,148494
pos,POS-C003637,CC(C)S(=O)(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C,train,8,0,1,110751
pos,POS-C003638,CC(C)S(=O)(=O)c1ccc(CC(=O)NCC2CCN(c3ncc(F)cn3)CC2)cc1,train,6,0,1,322774
pos,POS-C003639,CC(C)S(=O)(=O)c1ccc(CC(=O)NCc2ccc(-c3ccnn3C)o2)cc1,train,8,0,1,290018
pos,POS-C003640,CC(C)S(=O)(=O)c1ccc(CC(=O)OC2CN(c3nc4ccccc4s3)C2)cc1,train,8,0,1,313304
pos,POS-C003641,CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1,train,8,0,1,478237
pos,POS-C003642,CC(C)S(=O)(=O)c1cccc(C(=O)N2CCNC(=O)C2(C)C)c1,train,5,0,1,464047
pos,POS-C003643,CC(C)S(=O)(=O)c1ccccc1C(=O)NC1CCC1,train,5,0,1,74613
pos,POS-C003644,CC(C)S(=O)(=O)c1ccccc1C(=O)Nc1cccc(-c2ncn[nH]2)c1,train,8,0,1,211631
pos,POS-C003645,CC(C)S(=O)(=O)c1ccccc1Nc1nc(Cl)ncc1Cl,train,5,0,1,39315
pos,POS-C003646,CC(C)S(=O)(=O)n1c(N)nc2ccc(Br)cc21,train,10,0,2,2276
pos,POS-C003647,CC(C)SCCNC(=O)Nc1cc(C(F)(F)F)ccn1,train,8,0,1,29122
pos,POS-C003650,CC(C)SCc1nnc2sc(Cc3cccs3)nn12,train,13,0,1,27125
pos,POS-C003651,CC(C)Sc1ccc(CC(=O)N2CCC(c3nnc(C(C)C)o3)CC2)cc1,train,8,0,1,325129
pos,POS-C003652,CC(C)Sc1ccc(CC(=O)NCCN2c3ccccc3N(C3CC3)S2(=O)=O)cc1,train,8,0,1,342166
pos,POS-C003653,CC(C)Sc1ccc(CC(=O)Nc2cc3c(cc2F)N(C)S(=O)(=O)N3C)cc1,train,5,0,1,258477
pos,POS-C003655,CC(C)Sc1nc(=O)c2c([nH]1)-c1ccccc1CC2C1CCCC1,train,14,0,1,292909
pos,POS-C003657,CC(C)Sc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)OC2,train,8,0,1,233082
pos,POS-C003660,CC(C)Sc1nncc(-c2cc3c(c(SC(C)C)n2)CCC3)n1,train,5,0,1,188894
pos,POS-C003662,CC(C)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,train,8,0,1,486890
pos,POS-C003663,CC(C)[C@@H](C(=O)Nc1cn[nH]c1)N1Cc2ccccc2C1=O,train,5,0,1,462719
pos,POS-C003664,CC(C)[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21,train,5,0,1,316623
pos,POS-C003665,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,5,0,1,400995
pos,POS-C003666,CC(C)[C@@H](C(=O)O)N1Cc2ccccc2C1=O,train,8,0,1,44230
pos,POS-C003667,CC(C)[C@@H](C(=O)O)n1sc2ccccc2c1=O,train,8,0,1,505622
pos,POS-C003668,CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C,train,8,0,1,401310
pos,POS-C003669,CC(C)[C@@H](C)C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C,train,5,0,1,401331
pos,POS-C003670,CC(C)[C@@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,train,3,0,1,401459
pos,POS-C003671,CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1,train,8,0,1,400941
pos,POS-C003672,CC(C)[C@@H](CO)NC(=O)[C@H](C)n1cccc1,train,5,0,1,506301
pos,POS-C003673,CC(C)[C@@H](CO)NC(=O)c1cc(-c2ccncc2)n[nH]1,train,5,0,1,72080
pos,POS-C003674,CC(C)[C@@H](NC(=O)N(C)C1CCS(=O)(=O)C1)C(=O)O,train,5,0,1,19087
pos,POS-C003675,CC(C)[C@@H](NC(=O)c1ccc2c(c1)OCCCO2)C(=O)O,train,5,0,1,104981
pos,POS-C003676,CC(C)[C@@H](NS(=O)(=O)c1cnc(-c2ccccc2)s1)C(=O)O,train,5,0,1,66813
pos,POS-C003677,CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)/C=C/CN3CCCCC3)[C@H]21,train,5,0,1,272706
pos,POS-C003678,CC(C)[C@@H]1CN(c2nc(Nc3cc(C(C)(C)C)[nH]n3)c3cc[nH]c3n2)CCN1,train,5,0,1,301215
pos,POS-C003681,CC(C)[C@@H]1COC(c2ccc(C(F)(F)F)cn2)=N1,train,8,0,1,25245
pos,POS-C003682,CC(C)[C@@H]1COC(c2cccc(C3=N[C@H](C(C)C)CO3)c2)=N1,train,5,0,1,230673
pos,POS-C003683,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,8,0,1,371432
pos,POS-C003684,CC(C)[C@@H]1NC(=O)OC1(c1ccccc1)c1ccccc1,train,5,0,1,215352
pos,POS-C003685,CC(C)[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](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O,train,4,0,1,425830
pos,POS-C003687,CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3CN(C)[C@H]2[C@@]31C,train,8,0,1,153968
pos,POS-C003688,CC(C)[C@@](C)(O)[C@@H]1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1,train,5,0,1,291558
pos,POS-C003690,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,13,0,1,415100
pos,POS-C003691,CC(C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3COC(=O)[C@H]4C[C@H](O)[C@H](O)C[C@]4(C)[C@H]3CC[C@]12C,train,3,0,1,401455
pos,POS-C003692,CC(C)[C@H](CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1,train,8,0,1,294461
pos,POS-C003693,CC(C)[C@H](CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1,train,8,0,1,535819
pos,POS-C003694,CC(C)[C@H](N)C(=O)N1CCC2(CC1)CNCc1ccccc1O2,train,8,0,1,235811
pos,POS-C003695,CC(C)[C@H](N)C(=O)NCC(=O)NCCN(C)c1ccccc1,train,8,0,1,465158
pos,POS-C003696,CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O,train,8,0,1,436360
pos,POS-C003698,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,511162
pos,POS-C003699,CC(C)[C@H](N)C(=O)O,train,4,0,1,557138
pos,POS-C003700,CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c(=O)nc(N)[nH]c21,train,16,0,1,78492
pos,POS-C003701,CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21,train,13,0,1,508380
pos,POS-C003702,CC(C)[C@H](N)C(O)(c1ccccc1)c1ccccc1,train,5,0,1,185258
pos,POS-C003703,CC(C)[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,8,0,1,355881
pos,POS-C003704,CC(C)[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,train,5,0,1,234284
pos,POS-C003707,CC(C)[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,5,0,1,337686
pos,POS-C003709,CC(C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O,train,5,0,1,265664
pos,POS-C003710,CC(C)[C@H](NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)O,train,7,0,1,356665
pos,POS-C003711,CC(C)[C@H](NC(=O)N1CCOC(c2ccnn2C)C1)C(F)(F)F,train,8,0,1,76556
pos,POS-C003715,CC(C)[C@H](NC(=O)Nc1ccccc1C(=O)O)C(=O)O,train,5,0,1,507835
pos,POS-C003716,CC(C)[C@H](NC(=O)Nc1cscc1Br)C(N)=O,train,5,0,1,4200
pos,POS-C003717,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)CF,train,5,0,1,227101
pos,POS-C003720,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,train,9,0,1,407728
pos,POS-C003721,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,6,0,1,417601
pos,POS-C003722,CC(C)[C@H](NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1,train,8,0,1,495612
pos,POS-C003723,CC(C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,train,5,0,1,458888
pos,POS-C003725,CC(C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,train,5,0,1,458877
pos,POS-C003726,CC(C)[C@H](NC(=O)c1ccncc1C(=O)NC1CCCCCCC1)C(=O)NC1CCCCCCC1,train,8,0,1,401211
pos,POS-C003728,CC(C)[C@H](c1nc(-c2cccnc2)no1)N1Cc2ccccc2C1=O,train,8,0,1,246957
pos,POS-C003729,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,10,0,1,396513
pos,POS-C003734,CC(C)[C@H]1COC(c2cc(Br)cc(C3=N[C@@H](C(C)C)CO3)n2)=N1,train,10,0,1,185805
pos,POS-C003738,CC(C)[C@H]1c2ccc(F)cc2CC[C@@]1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1,train,8,0,1,406662
pos,POS-C003739,CC(C)[C@](C)(O)C[C@@H](O)[C@](C)(O)C1CC[C@@]2(O)C3=CC(=O)C4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C,train,5,0,1,401369
pos,POS-C003740,CC(C)[C@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1,train,5,0,1,206317
pos,POS-C003743,CC(C)c1[nH]ccc1C(=O)N1Cc2ncccc2N2CCC[C@H]2C1,train,7,0,1,264679
pos,POS-C003744,CC(C)c1[nH]ncc1C(=O)O,train,8,0,1,557934
pos,POS-C003745,CC(C)c1c(-c2ccccc2)nc2c(C#N)c[nH]n2c1=O,train,5,0,1,461614
pos,POS-C003746,CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O,train,5,0,1,525132
pos,POS-C003747,CC(C)c1c(C(=O)N2CC[C@H](OC(F)F)C2)cnn1-c1ccccn1,train,8,0,1,178952
pos,POS-C003749,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@H](O)C[C@H](O)CC(=O)O,train,5,0,1,498678
pos,POS-C003751,CC(C)c1c(C(=O)O)cnn1-c1ccccc1,train,8,0,1,42028
pos,POS-C003752,CC(C)c1c(C(=O)O)cnn1C,train,8,0,1,558357
pos,POS-C003754,CC(C)c1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,284153
pos,POS-C003756,CC(C)c1c(NCc2nc(C#N)cs2)cnn1-c1ccccc1Cl,train,8,0,1,163586
pos,POS-C003757,CC(C)c1c(O)cc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=O,train,13,0,1,242715
pos,POS-C003758,CC(C)c1c2cc(-c3ccnc(NC4CCC(NC5CCOCC5)CC4)n3)ccc2nn1C,train,5,0,1,389297
pos,POS-C003759,CC(C)c1cc(-c2ccc(F)c3ccccc23)nc(N)n1,train,6,0,1,164090
pos,POS-C003760,CC(C)c1cc(-c2cncn2C)c2cccc(O)c2n1,train,6,0,1,517348
pos,POS-C003762,CC(C)c1cc(-c2nn3c(CN4CCCCC4)nnc3s2)n[nH]1,train,8,0,1,109329
pos,POS-C003766,CC(C)c1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,209411
pos,POS-C003767,CC(C)c1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)c2ccc(F)cc2F)[nH]1,train,5,0,1,304072
pos,POS-C003768,CC(C)c1cc(=O)nc(-n2nc(C3CC3)cc2NC(=O)c2ccccc2C(F)(F)F)[nH]1,train,8,0,1,308064
pos,POS-C003769,CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1,train,5,0,1,456739
pos,POS-C003773,CC(C)c1cc(C(=O)N2CC3CC2C3c2ocnc2C(N)=O)cc(=O)[nH]1,train,8,0,1,219300
pos,POS-C003774,CC(C)c1cc(C(=O)N2CCN(C(=O)C3CC3)CC2)n[nH]1,train,5,0,1,111013
pos,POS-C003775,CC(C)c1cc(C(=O)N2CCN(c3ccccn3)CC2)no1,train,8,0,1,519373
pos,POS-C003776,CC(C)c1cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)nn1C(C)(C)C,train,8,0,1,325823
pos,POS-C003777,CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,train,6,0,1,371044
pos,POS-C003778,CC(C)c1cc(C(=O)NC(CO)c2ccc(F)cc2)n(C)n1,train,8,0,1,141914
pos,POS-C003779,CC(C)c1cc(C(=O)NC2(C)CCOC2)cc(=O)[nH]1,train,8,0,1,511128
pos,POS-C003780,CC(C)c1cc(C(=O)NC2CC2)nc2cc(-c3ccccn3)nn12,train,5,0,1,214755
pos,POS-C003781,CC(C)c1cc(C(=O)NCC2(N3CCCCC3)CCOCC2)no1,train,8,0,1,237362
pos,POS-C003782,CC(C)c1cc(C(=O)NCCn2cc(-c3ccccc3)nn2)n(C)n1,train,8,0,1,226182
pos,POS-C003784,CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,train,13,0,1,511333
pos,POS-C003786,CC(C)c1cc(C(=O)Nc2ccc(NC(=O)CCN(C)C)cc2)cc(=O)[nH]1,train,8,0,1,296922
pos,POS-C003787,CC(C)c1cc(C(=O)Nc2ccnn2C)cc(=O)[nH]1,train,8,0,1,45899
pos,POS-C003788,CC(C)c1cc(C(=O)O)c2cnn(C(C)C)c2n1,train,8,0,1,46859
pos,POS-C003789,CC(C)c1cc(C(=O)O)cc(=O)[nH]1,train,8,0,1,440565
pos,POS-C003790,CC(C)c1cc(C(=O)O)n(C)n1,train,8,0,1,558410
pos,POS-C003791,CC(C)c1cc(C(=O)O)n[nH]1,train,8,0,1,557712
pos,POS-C003793,CC(C)c1cc(C(=O)O)nn1-c1ccncc1,train,7,0,1,25464
pos,POS-C003795,CC(C)c1cc(C(C)C)c(S(=O)(=O)NCCN2CCOCC2)c(C(C)C)c1,train,8,0,1,544244
pos,POS-C003796,CC(C)c1cc(C(C)C)c(S(=O)(=O)NNC(=O)c2ccncc2)c(C(C)C)c1,train,16,0,1,325247
pos,POS-C003797,CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1,train,5,0,1,345944
pos,POS-C003799,CC(C)c1cc(N2CCOCC2)n2c(nc3ccccc32)c1C#N,train,5,0,1,253675
pos,POS-C003800,CC(C)c1cc(N2CC[C@@H](N)C2)nc(N)n1,train,6,0,1,18789
pos,POS-C003802,CC(C)c1cc(NC(=O)C2(C)CCCNC2)n[nH]1,train,8,0,1,52885
pos,POS-C003803,CC(C)c1cc(NC(=O)N2CCC(Cn3ccnn3)CC2)no1,train,5,0,1,460268
pos,POS-C003804,CC(C)c1cc(NC(=O)N2CCN(CC(F)(F)F)C(C)C2)no1,train,8,0,1,76564
pos,POS-C003805,CC(C)c1cc(NC(=O)N2CCOC3(CCOCC3)CC2)n(-c2ncccn2)n1,train,5,0,1,299647
pos,POS-C003807,CC(C)c1cc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)n[nH]1,train,8,0,1,535206
pos,POS-C003808,CC(C)c1cc(NCCN(C)C)n2c(nc3ccccc32)c1C#N,train,8,0,1,262644
pos,POS-C003810,CC(C)c1cc(O)c(-c2ccccc2)c(=O)n1-c1ccc(F)cc1,train,4,0,1,277735
pos,POS-C003811,CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O,train,5,0,1,156431
pos,POS-C003812,CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(S)=NC(C)(C)C,train,8,0,1,548147
pos,POS-C003813,CC(C)c1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1,train,8,0,1,234130
pos,POS-C003814,CC(C)c1cc2oc(=O)c(I)c(O)c2c(=O)n1-c1ccccc1,train,5,0,1,159551
pos,POS-C003815,CC(C)c1ccc(-c2c(N)nnc3c4ccccc4n(C)c23)cc1,train,12,0,2,282800
pos,POS-C003816,CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1,train,6,0,1,205187
pos,POS-C003817,CC(C)c1ccc(-c2cc3c(=O)n(CCC(=O)NCCc4cccs4)ccn3n2)cc1,train,8,0,1,367312
pos,POS-C003818,CC(C)c1ccc(-c2ccc(NC3CCC(O)CC3)c(C(N)=O)c2)cc1,train,5,0,1,546269
pos,POS-C003821,CC(C)c1ccc(-c2csc(NC(=O)c3ccnn3C)n2)cc1,train,8,0,1,172925
pos,POS-C003822,CC(C)c1ccc(-c2nc(=O)n(C(C)C)c3ccc(O)cc23)cc1,train,7,0,1,287077
pos,POS-C003823,CC(C)c1ccc(-c2nc(C(=O)NCCC(=O)NCc3cccnc3)cs2)cc1,train,5,0,1,338066
pos,POS-C003824,CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1,train,8,0,1,376679
pos,POS-C003826,CC(C)c1ccc(-c2nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs2)cc1,train,8,0,1,297081
pos,POS-C003827,CC(C)c1ccc(-c2noc(C3CN(C(C)C)CCO3)n2)cc1,train,8,0,1,232911
pos,POS-C003829,CC(C)c1ccc(-n2nnnc2SCC(=O)N2CCOCC2)cc1,train,8,0,1,520269
pos,POS-C003830,CC(C)c1ccc(/C=N/NC(=O)c2cccc(Cn3cccn3)c2)cc1,train,5,0,1,313546
pos,POS-C003832,CC(C)c1ccc(C(=O)N2CCN(c3cccc4nncn34)CC2)cc1,train,8,0,1,290174
pos,POS-C003833,CC(C)c1ccc(C(=O)N2CCOC(C(F)(F)F)C2)c(=O)[nH]1,train,8,0,1,68311
pos,POS-C003834,CC(C)c1ccc(C(=O)N2CCc3nc(N)ncc3C2)cc1,train,8,0,1,180723
pos,POS-C003835,CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O,train,8,0,1,506099
pos,POS-C003838,CC(C)c1ccc(C(=O)NCCCNC(=O)c2ccncc2)cc1,train,8,0,1,480416
pos,POS-C003840,CC(C)c1ccc(C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1,train,8,0,1,317625
pos,POS-C003841,CC(C)c1ccc(C(=O)O)c(=O)[nH]1,train,8,0,1,440578
pos,POS-C003842,CC(C)c1ccc(C(=O)O)cc1S(=O)(=O)N1CCNC(=O)CC1,train,5,0,1,106214
pos,POS-C003843,CC(C)c1ccc(C2N=C(N)Nc3nc4ccccc4n32)cc1,train,8,0,1,214415
pos,POS-C003844,CC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1,train,8,0,1,290205
pos,POS-C003845,CC(C)c1ccc(CC(=O)N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1,train,8,0,1,288890
pos,POS-C003846,CC(C)c1ccc(CCC(=O)NCc2cnc3n2CCOC3)cc1,train,8,0,1,266768
pos,POS-C003848,CC(C)c1ccc(CNC(=O)CSc2nc3ccccc3o2)cc1,train,8,0,1,534024
pos,POS-C003849,CC(C)c1ccc(CNC(=O)[C@]23CCOC[C@H]2CNC3)cc1,train,5,0,1,234704
pos,POS-C003850,CC(C)c1ccc(CNCCCSc2nnnn2C)cc1,train,5,0,1,113064
pos,POS-C003851,CC(C)c1ccc(CNCCNC(=O)c2nonc2N)cc1,train,16,0,1,109104
pos,POS-C003852,CC(C)c1ccc(Cl)c(S(=O)(=O)NC2CCCCNC2=O)c1,train,5,0,1,514551
pos,POS-C003853,CC(C)c1ccc(Cl)c(S(=O)(=O)NC2CCN(CC(=O)O)CC2)c1,train,8,0,1,150161
pos,POS-C003856,CC(C)c1ccc(NC(=O)CCC(=O)NCCN2CCCC2)cc1,train,16,0,1,271842
pos,POS-C003858,CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,train,7,0,1,222345
pos,POS-C003859,CC(C)c1ccc(NC(=O)c2c(-c3cc(F)ccc3F)ccnc2N2CC[C@H](F)C2)cn1,train,8,0,1,364396
pos,POS-C003860,CC(C)c1ccc(NC(=O)c2cccs2)c(-c2nc3ccccc3[nH]c2=O)c1,train,8,0,1,330478
pos,POS-C003861,CC(C)c1ccc(NC2CC(=O)N(c3ccc(F)cc3)C2=O)cc1,train,5,0,1,478983
pos,POS-C003863,CC(C)c1ccc(OCC(=O)N(Cc2cccn2C)C2CC2)cc1,train,13,0,1,296467
pos,POS-C003864,CC(C)c1ccc(OCC(=O)N2CCC(N3c4ccccc4N(C)S3(=O)=O)CC2)cc1,train,5,0,1,358893
pos,POS-C003865,CC(C)c1ccc(OCC(=O)N2CCC(Oc3ncccn3)C2)cc1,train,8,0,1,262292
pos,POS-C003866,CC(C)c1ccc(OCC(=O)N2CCC(c3cncn3C)CC2)cc1,train,8,0,1,297906
pos,POS-C003867,CC(C)c1ccc(OCC(=O)N2CCC(c3nn(C)c(=O)n3-c3ccccc3)CC2)cc1,train,8,0,1,379995
pos,POS-C003870,CC(C)c1ccc(OCC(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)cc1,train,8,0,1,333770
pos,POS-C003871,CC(C)c1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c(Br)c1,train,8,0,1,301466
pos,POS-C003874,CC(C)c1ccc(OCC(=O)NCCOc2ccccc2)cc1,train,8,0,1,535355
pos,POS-C003875,CC(C)c1ccc(OCC(=O)NCc2ccc(-c3ccco3)o2)cc1,train,5,0,1,285914
pos,POS-C003876,CC(C)c1ccc(OCC(=O)Nc2cc(N3CCOCC3)ncn2)cc1,train,8,0,1,535782
pos,POS-C003877,CC(C)c1ccc(OCC(=O)Nc2ncn[nH]2)c(Br)c1,train,10,0,2,42816
pos,POS-C003878,CC(C)c1ccc(S(=O)(=O)NCC2CCN(Cc3cccs3)CC2)cc1,train,8,0,1,298744
pos,POS-C003879,CC(C)c1ccc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc1,train,5,0,1,109609
pos,POS-C003881,CC(C)c1ccc2c(c1)C(N1CCN(C)CC1)Cc1cccnc1S2,train,5,0,1,323362
pos,POS-C003882,CC(C)c1ccc2c(c1)c(O)c(C(=O)c1nn[nH]n1)c(=O)n2C,train,5,0,1,513039
pos,POS-C003884,CC(C)c1ccc2c(c1O)CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,train,5,0,1,293969
pos,POS-C003885,CC(C)c1ccc2ncnc(NCc3nccc(N)n3)c2c1,train,8,0,1,136037
pos,POS-C003886,CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,train,13,0,1,121242
pos,POS-C003888,CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1,train,8,0,1,396458
pos,POS-C003889,CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc2c(c1)OCO2,train,8,0,1,291178
pos,POS-C003890,CC(C)c1cccc(C(C)C)c1NC1=NS(=O)(=O)c2ccccc21,train,8,0,1,534815
pos,POS-C003891,CC(C)c1cccc(NC(=O)C2CCCN(c3cn[nH]c(=O)c3)C2)c1,train,5,0,1,265300
pos,POS-C003892,CC(C)c1cccc(NC(=O)Cn2ccc3sccc3c2=O)c1,train,5,0,1,209915
pos,POS-C003893,CC(C)c1cccc(NC(=O)c2ccc(-n3cccn3)cc2)c1,train,7,0,1,479198
pos,POS-C003896,CC(C)c1cccc(OCC(=O)N2CCC(c3nncn3C)CC2)c1,train,8,0,1,269072
pos,POS-C003898,CC(C)c1cccc2c(=O)c(C(=O)N[C@H](CO)Cc3ccccc3)c[nH]c12,train,8,0,1,337615
pos,POS-C003900,CC(C)c1ccccc1CNC(=O)N1C[C@@H]2CCS(=O)(=O)[C@@H]2C1,train,5,0,1,192706
pos,POS-C003901,CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O,train,5,0,1,412585
pos,POS-C003903,CC(C)c1ccccc1NC(=O)c1cc2ccccc2c(=O)o1,train,5,0,1,244233
pos,POS-C003904,CC(C)c1ccccc1NC(=O)c1ccc(CN2CCOCC2)cc1,train,8,0,1,488096
pos,POS-C003905,CC(C)c1ccccc1OCC(=O)N1CCc2[nH]ncc2C1,train,8,0,1,182985
pos,POS-C003906,CC(C)c1ccccc1OCC(=O)Nc1ccc(C(=O)NCC2CCCO2)cc1,train,8,0,1,493066
pos,POS-C003907,CC(C)c1ccnc2cc(C(=O)O)nn12,train,8,0,1,1522
pos,POS-C003908,CC(C)c1ccoc1C(=O)N1CCN(C(=O)C2CCCO2)CC1,train,8,0,1,192880
pos,POS-C003909,CC(C)c1ccoc1C(=O)N1CCN(c2cccnn2)CC1,train,8,0,1,519267
pos,POS-C003910,CC(C)c1ccoc1C(=O)NC1(c2cccc(F)c2)CCOCC1,train,5,0,1,258651
pos,POS-C003911,CC(C)c1ccoc1C(=O)NC1CCN(CC2CC2)CC1,train,8,0,1,195549
pos,POS-C003913,CC(C)c1cnc(N2CCN(C(=O)c3ccccc3)CC2)s1,train,8,0,1,184051
pos,POS-C003914,CC(C)c1cncc(NC(=O)C2CCC(C(=O)N(C)C)CC2)c1,train,8,0,1,235791
pos,POS-C003915,CC(C)c1cnn(C)c1CN[C@@H]1CC(Cn2ccnc2)C[C@H]1O,train,5,0,1,196651
pos,POS-C003916,CC(C)c1cnn(CC(=O)NC(C)c2ccc(F)cc2)c1,train,8,0,1,141834
pos,POS-C003918,CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12,train,6,0,1,345344
pos,POS-C003919,CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(OC3CCCNC3)nc12,train,5,0,1,358055
pos,POS-C003921,CC(C)c1csc(-c2csc(S(=O)(=O)NCc3ccccc3)c2)n1,train,8,0,1,171448
pos,POS-C003922,CC(C)c1csc(C(=O)O)n1,train,7,0,1,434538
pos,POS-C003923,CC(C)c1csc(C2CCCN(Cc3ccsc3C(=O)O)C2)n1,train,5,0,1,186649
pos,POS-C003925,CC(C)c1n[nH]c(CN2CCN(c3cccc4[nH]c(=O)[nH]c34)CC2)n1,train,8,0,1,191612
pos,POS-C003926,CC(C)c1n[nH]c(CNC(=O)c2ccc3[nH]c(=O)n(C)c3c2)n1,train,16,0,1,513953
pos,POS-C003927,CC(C)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2,train,8,0,1,78636
pos,POS-C003928,CC(C)c1nc(-c2ccc(C(=O)NCc3noc(COc4ccccc4)n3)cc2)no1,train,8,0,1,333066
pos,POS-C003929,CC(C)c1nc(-n2cccc2)sc1C(=O)NCc1ccccc1,train,8,0,1,214244
pos,POS-C003930,CC(C)c1nc(=O)cc(CN2CCN(c3ccccc3Cl)CC2)[nH]1,train,5,0,1,226833
pos,POS-C003931,CC(C)c1nc(C(=O)NC2CCN(C(N)=O)C2)cs1,train,5,0,1,31621
pos,POS-C003932,CC(C)c1nc(C(=O)NCc2cnn(C)c2)cs1,train,5,0,1,29856
pos,POS-C003933,CC(C)c1nc(C(=O)O)cs1,train,7,0,1,434497
pos,POS-C003934,CC(C)c1nc(C(=O)O)nn1-c1cccc(F)c1,train,6,0,1,23707
pos,POS-C003935,CC(C)c1nc(C(=O)O)nn1-c1ccccc1F,train,7,0,1,23713
pos,POS-C003936,CC(C)c1nc(C2CN(C(=O)C3(C(=O)O)CC3)CCO2)no1,train,5,0,1,455046
pos,POS-C003937,CC(C)c1nc(C2CN(C(=O)c3ccc4ccccc4n3)CCO2)no1,train,8,0,1,254141
pos,POS-C003939,CC(C)c1nc(CCNS(=O)(=O)CC2CC3(CC3)C2)cs1,train,8,0,1,113552
pos,POS-C003940,CC(C)c1nc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1,train,16,0,1,419684
pos,POS-C003941,CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,train,13,0,1,417431
pos,POS-C003942,CC(C)c1nc(CN2CCCC(CCC(=O)O)C2)cs1,train,8,0,1,113544
pos,POS-C003943,CC(C)c1nc(CN2CCN(CCN3CCNC3=O)CC2)no1,train,8,0,1,114946
pos,POS-C003944,CC(C)c1nc(CN[C@@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)c2ccccn12,train,5,0,1,324558
pos,POS-C003945,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,train,13,0,1,342948
pos,POS-C003948,CC(C)c1nc(N2CCN(C(=O)Cn3cccn3)CC2)[nH]c(=O)c1F,train,8,0,1,463579
pos,POS-C003949,CC(C)c1nc(N2CCN(C(=O)c3cn(C)cn3)CC2)[nH]c(=O)c1F,train,8,0,1,463587
pos,POS-C003953,CC(C)c1nc(NCCCN(C)C)c(C#N)c2c1CCCC2,train,15,0,1,236875
pos,POS-C003959,CC(C)c1nc2c(NC(=O)c3ccc(Br)o3)cccn2n1,train,8,0,1,509250
pos,POS-C003960,CC(C)c1nc2c([nH]1)C(=O)C(=O)c1ccccc1-2,train,7,0,1,509041
pos,POS-C003962,CC(C)c1nc2c(c(=O)n1CC(=O)NCc1ccc(F)cc1)CCN(Cc1ccccc1)C2,train,8,0,1,386758
pos,POS-C003963,CC(C)c1nc2cc(NC(=O)CCn3cnnn3)ccc2n1C,train,8,0,1,104466
pos,POS-C003964,CC(C)c1nc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2o1,train,5,0,1,280006
pos,POS-C003965,CC(C)c1nc2ccc(NC(=O)CCCn3cnnn3)cc2[nH]1,train,8,0,1,104458
pos,POS-C003966,CC(C)c1nc2ccc(NC(=O)c3cccc4[nH]ccc34)cc2[nH]1,train,6,0,1,246906
pos,POS-C003967,CC(C)c1nc2ccc(NCc3cnnn3C)cc2s1,train,5,0,1,454672
pos,POS-C003968,CC(C)c1nc2ccccc2n1C1CN(C(=O)c2cscn2)C1,train,8,0,1,173000
pos,POS-C003969,CC(C)c1nc2ccccc2n1C1CN(C2CCCNC2=O)C1,train,8,0,1,476167
pos,POS-C003970,CC(C)c1nc2ccccc2n1C1CN(CCn2cccn2)C1,train,8,0,1,228930
pos,POS-C003973,CC(C)c1nc2ccccc2n1C1CN(c2ccncc2Cl)C1,train,5,0,1,212600
pos,POS-C003974,CC(C)c1ncc(C(=O)N[C@@H](C)C(=O)N2CCCC2)s1,train,8,0,1,511296
pos,POS-C003976,CC(C)c1ncc(Cl)c(C(=O)N2CCC(C)(C(=O)O)C2)n1,train,5,0,1,70871
pos,POS-C003977,CC(C)c1ncc(Cl)c(C(=O)Nc2ccc(C(N)=O)cc2)n1,train,5,0,1,89494
pos,POS-C003978,CC(C)c1ncc(S(=O)(=O)N(CCC(=O)O)C2CC2)[nH]1,train,8,0,1,32148
pos,POS-C003979,CC(C)c1nccc(N2CCC(COc3ccc(C4CC4)nn3)C2)n1,train,8,0,1,267571
pos,POS-C003980,CC(C)c1nccc(N2CCCC(n3cc(CO)nn3)C2)n1,train,8,0,1,111310
pos,POS-C003981,CC(C)c1nccc(N2CCN(C(=O)c3cccc(O)c3)CC2)n1,train,7,0,1,225332
pos,POS-C003983,CC(C)c1nccc(N2CCN(c3ncc(F)cn3)CC2)n1,train,5,0,1,102545
pos,POS-C003985,CC(C)c1nccc(Nc2cnn(C(C)(C)C)c2)n1,train,7,0,1,455412
pos,POS-C003986,CC(C)c1nccn1CC1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,train,5,0,1,272928
pos,POS-C003987,CC(C)c1ncnc(N(C)C2CCCN(C(=O)C3CC(F)(F)C3)C2)c1F,train,7,0,1,232801
pos,POS-C003988,CC(C)c1ncnc(N(C)C2CCCN(Cc3ccccn3)C2)c1F,train,8,0,1,480764
pos,POS-C003992,CC(C)c1ncncc1C(=O)Nc1cccc(-c2nncn2C)c1,train,7,0,1,173167
pos,POS-C003993,CC(C)c1ncsc1C(=O)O,train,8,0,1,434522
pos,POS-C003994,CC(C)c1nn(-c2ccccc2)cc1C(=O)O,train,8,0,1,42020
pos,POS-C003995,CC(C)c1nn(C(=O)NC(C)(C)C)c(=O)n1N,train,5,0,1,5980
pos,POS-C003996,CC(C)c1nn(C)c2sc(C(=O)O)cc12,train,9,0,1,2670
pos,POS-C003997,CC(C)c1nn(C)cc1-c1noc(CCc2cscn2)n1,train,8,0,1,454568
pos,POS-C003998,CC(C)c1nn(C)cc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1,train,8,0,1,476112
pos,POS-C003999,CC(C)c1nn(C)cc1C(=O)O,train,8,0,1,558483
pos,POS-C004000,CC(C)c1nnc(C2CCN(C(=O)NC3CCCCC3)CC2)o1,train,5,0,1,197240
pos,POS-C004001,CC(C)c1nnc(C2CCN(C(=O)c3ccccn3)CC2)o1,train,8,0,1,519669
pos,POS-C004003,CC(C)c1nnc(C2CCN(CC(=O)NCc3ccccc3)CC2)o1,train,8,0,1,269160
pos,POS-C004004,CC(C)c1nnc(C2CCN(CC(=O)Nc3cccnc3)CC2)o1,train,8,0,1,191275
pos,POS-C004006,CC(C)c1nnc(CNc2ccc(S(=O)(=O)N3CCCC3)cn2)n1C,train,8,0,1,464821
pos,POS-C004008,CC(C)c1nnc(N2CCN(C(=O)OC(C)(C)C)CC2)s1,train,8,0,1,79394
pos,POS-C004009,CC(C)c1nnc(N2CCN(S(=O)(=O)C3CC3)CC2)s1,train,8,0,1,32625
pos,POS-C004010,CC(C)c1nnc(N2CCOC(C(=O)N3CCOCC3)C2)s1,train,8,0,1,78347
pos,POS-C004011,CC(C)c1nnc(NC(=O)CCCOc2ccccc2)s1,train,8,0,1,103099
pos,POS-C004012,CC(C)c1nnc(NC(=O)COc2ccc3ccccc3c2)s1,train,5,0,1,167428
pos,POS-C004013,CC(C)c1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)s1,train,5,0,1,124955
pos,POS-C004014,CC(C)c1nnc(NC(=O)Cn2cc(Br)cn2)s1,train,5,0,1,2304
pos,POS-C004016,CC(C)c1nnc([C@]23CC[C@H]2CCN3C(=O)c2ccn(CCC(F)(F)F)n2)o1,train,8,0,1,223749
pos,POS-C004018,CC(C)c1nnc2ccc(NC(=O)NC3CC(c4cccc(F)c4)C3)cn12,train,8,0,1,286576
pos,POS-C004019,CC(C)c1nnc2ccc(SCC(=O)Nc3ccccc3)nn12,train,16,0,1,132095
pos,POS-C004020,CC(C)c1nnc2n1CC(CN)CC2,train,8,0,1,5858
pos,POS-C004021,CC(C)c1nnc2n1CC(NC(=O)N1CCCC1)CC2,train,8,0,1,78751
pos,POS-C004023,CC(C)c1nnc2n1CCN(C(=O)c1cc(-c3cccs3)[nH]n1)C2,train,8,0,1,518467
pos,POS-C004024,CC(C)c1nnc2n1CCN(C(=O)c1ccc3c(c1)OCO3)C2,train,8,0,1,135843
pos,POS-C004025,CC(C)c1nnc2n1CCN(C(=O)c1ccc3ccccc3n1)C2,train,8,0,1,214889
pos,POS-C004026,CC(C)c1nnc2sc(COc3ccc(C(C)(C)C)cc3)nn12,train,8,0,1,470109
pos,POS-C004027,CC(C)c1noc(-c2cccnc2N2CCCN(C(=O)NCc3ccccc3)CC2)n1,train,8,0,1,547824
pos,POS-C004028,CC(C)c1noc(C2(NC(=O)CCC3CCCC3)CCCCC2)n1,train,8,0,1,272631
pos,POS-C004029,CC(C)c1noc(C2(NC(=O)c3ccccc3F)CCCCC2)n1,train,8,0,1,223905
pos,POS-C004030,CC(C)c1noc(C2(NC(=O)c3ccoc3)CCCCC2)n1,train,8,0,1,145612
pos,POS-C004031,CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])CC2)n1,train,5,0,1,317327
pos,POS-C004032,CC(C)c1noc(CCCN2CC(=O)C(c3nc4ccccc4[nH]3)=C2N)n1,train,8,0,1,534999
pos,POS-C004033,CC(C)c1noc(CN2C3CCC2CC(n2cccn2)C3)n1,train,13,0,1,151369
pos,POS-C004034,CC(C)c1noc(CN2CC(Cn3cc(Br)cn3)C2)n1,train,5,0,1,48285
pos,POS-C004035,CC(C)c1noc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,train,8,0,1,513690
pos,POS-C004036,CC(C)c1noc(CN2CC(n3c(C4CC4)nc4ccccc43)C2)n1,train,8,0,1,262885
pos,POS-C004037,CC(C)c1noc(CN2CC3CN(c4ccccc4)CC3C2)n1,train,8,0,1,476229
pos,POS-C004039,CC(C)c1noc(CN2CCC(N(C)S(C)(=O)=O)C2)n1,train,8,0,1,33477
pos,POS-C004040,CC(C)c1noc(CN2CCC(N(C)c3ncc(Cl)cn3)CC2)n1,train,5,0,1,150195
pos,POS-C004041,CC(C)c1noc(CN2CCC(NS(=O)(=O)C3CC3)CC2)n1,train,8,0,1,79481
pos,POS-C004042,CC(C)c1noc(CN2CCC(Oc3ncc(F)cn3)CC2)n1,train,8,0,1,105609
pos,POS-C004044,CC(C)c1noc(CN2CCCC(C(=O)N3CCSCC3)C2)n1,train,8,0,1,154314
pos,POS-C004045,CC(C)c1noc(CN2CCCC(COc3cc(C#N)ccn3)C2)n1,train,8,0,1,229358
pos,POS-C004046,CC(C)c1noc(CN2CCCN(c3ccc4nnc(-c5cccnc5)n4n3)CC2)n1,train,8,0,1,542918
pos,POS-C004047,CC(C)c1noc(CN2CCCNC(=O)C2Cc2ccccc2)n1,train,5,0,1,476435
pos,POS-C004048,CC(C)c1noc(CN2CCN(Cc3ccccc3)C(=O)C2)n1,train,5,0,1,188118
pos,POS-C004050,CC(C)c1noc(CN2CCN(c3ccc(C(C)(C)C)nn3)CC2)n1,train,8,0,1,237102
pos,POS-C004052,CC(C)c1noc(CN2CCN(c3nsc4ccccc34)CC2)n1,train,14,0,1,184885
pos,POS-C004055,CC(C)c1noc([C@]23CCC[C@H]2CN(CC2(CC(=O)O)CC2)C3)n1,train,8,0,1,236038
pos,POS-C004056,CC(C)c1nsc(CN2CCC(NS(C)(=O)=O)C2)n1,train,5,0,1,19133
pos,POS-C004059,CC(C)c1oc(C2CCCN2S(=O)(=O)c2ccccn2)nc1-c1ccccc1,train,8,0,1,315754
pos,POS-C004061,CC(C)c1ocnc1CN1CCC(COc2ccncc2Cl)CC1,train,7,0,1,230127
pos,POS-C004062,CC(C)c1ocnc1CN1CCC(NC(=O)OC(C)(C)C)CC1,train,8,0,1,197455
pos,POS-C004063,CC(C)c1ocnc1CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1,train,8,0,1,469731
pos,POS-C004064,CC(C)c1ocnc1CN1CCCC(NS(=O)(=O)C2CC2)C1,train,8,0,1,114388
pos,POS-C004066,CC(C)c1ocnc1CN1CCN(c2ncnc3c2ncn3CC2CCCO2)CC1,train,8,0,1,325619
pos,POS-C004067,CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(/C=C/c2cccc(C(=O)O)c2)c(Cl)c1,train,5,0,1,497279
pos,POS-C004068,CC(C)c1sc(-n2cccc2)nc1C(=O)NCCn1cccc1,train,8,0,1,181410
pos,POS-C004069,CC(C)c1sc(Br)nc1C(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,169858
pos,POS-C004072,CC(C)n1c(-c2cccc(C(=O)N3CCC4(CC3)OCCO4)c2)nc2cccnc21,train,8,0,1,356200
pos,POS-C004074,CC(C)n1c(=O)[nH]c2cc(-c3noc(CN4C(=O)COc5ccc(Cl)cc54)n3)ccc21,train,8,0,1,304928
pos,POS-C004075,CC(C)n1c(=O)[nH]c2ccc(C(=O)O)cc21,train,5,0,1,13412
pos,POS-C004076,CC(C)n1c(=O)c(C(=O)NC2C[C@H]3CC[C@@H](C2)N3C[C@@H](O)CN(C)S(C)(=O)=O)cc2ccccc21,train,15,0,1,382328
pos,POS-C004078,CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21,train,5,0,1,394520
pos,POS-C004079,CC(C)n1c(CO)nc2c(F)cc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)cc21,train,4,0,1,378723
pos,POS-C004080,CC(C)n1c(N2CC3CN(C(=O)C4CCC(=O)NC4)CC3C2)nc2ccccc21,train,8,0,1,344636
pos,POS-C004081,CC(C)n1c(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)nc2ccccc21,train,8,0,1,484230
pos,POS-C004082,CC(C)n1c(N2CC3CN(C(=O)Cn4ncccc4=O)CC3C2)nc2ccccc21,train,5,0,1,341354
pos,POS-C004084,CC(C)n1c(N2CC3CN(Cc4nnc(C(F)(F)F)o4)CC3C2)nc2ccccc21,train,8,0,1,288959
pos,POS-C004085,CC(C)n1c(N2CC3CN(c4ccncn4)CC3C2)nc2ccccc21,train,8,0,1,293524
pos,POS-C004086,CC(C)n1c(N2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,train,5,0,1,112979
pos,POS-C004087,CC(C)n1c(N2CCN(C(=O)c3ccnn3C)CC2)cc(=O)n(C(C)C)c1=O,train,5,0,1,271542
pos,POS-C004088,CC(C)n1c(NC2CCCCC2)nc2c1c(=O)n(C)c(=O)n2C,train,8,0,1,153811
pos,POS-C004089,CC(C)n1c(NCc2ccc(Br)cc2)nc2ccccc21,train,7,0,1,169787
pos,POS-C004090,CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C,train,10,0,1,517140
pos,POS-C004091,CC(C)n1c([C@H](C)Nc2ncnc(N)c2C#N)cc2cccc(-c3ccc(=O)n(C)c3)c2c1=O,train,8,0,1,376899
pos,POS-C004092,CC(C)n1cc(-c2ccnc(Cl)n2)c(I)n1,train,8,0,1,46
pos,POS-C004093,CC(C)n1cc(C(=O)N2CCC(N(C)c3cccnn3)CC2)cn1,train,8,0,1,193503
pos,POS-C004095,CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,train,5,0,1,547012
pos,POS-C004097,CC(C)n1cc(C(=O)O)cn1,train,5,0,1,557781
pos,POS-C004098,CC(C)n1cc(C(=O)O)nn1,train,5,0,1,430975
pos,POS-C004101,CC(C)n1cc(NC(=O)N2Cc3ncccc3N3CCC[C@H]3C2)cn1,train,8,0,1,232264
pos,POS-C004103,CC(C)n1cc(NC(=O)c2ccc3c(c2)NC(=O)CO3)cn1,train,5,0,1,457516
pos,POS-C004104,CC(C)n1cc(S(=O)(=O)N2CCN(C)CC2c2ccccc2)cn1,train,8,0,1,526407
pos,POS-C004106,CC(C)n1cc2cc(C(=O)NCCc3cccnc3)sc2c1,train,5,0,1,176583
pos,POS-C004107,CC(C)n1cc2cc(C(=O)NCc3ccc4c(c3)OCO4)sc2c1,train,5,0,1,210672
pos,POS-C004108,CC(C)n1ccc(C(=O)N(C)c2ccc(N3CCOCC3)nc2)n1,train,8,0,1,191174
pos,POS-C004113,CC(C)n1ccc(C(=O)O)n1,train,8,0,1,557691
pos,POS-C004114,CC(C)n1ccc(CC(=O)N2CCC(=O)Nc3ccccc32)n1,train,8,0,1,180937
pos,POS-C004115,CC(C)n1ccc(CC(=O)N2CCCC(N3CCNC3=O)C2)n1,train,7,0,1,153747
pos,POS-C004117,CC(C)n1ccc(CC(=O)N2CCc3nc(C(C)(C)C)ncc3C2)n1,train,8,0,1,270538
pos,POS-C004118,CC(C)n1ccc(CC(=O)O)n1,train,8,0,1,558394
pos,POS-C004119,CC(C)n1ccc(CN2CCOc3ccccc3C2C(=O)O)n1,train,7,0,1,183196
pos,POS-C004120,CC(C)n1ccc2c(NC(=O)CCCn3cnnn3)cccc21,train,5,0,1,463447
pos,POS-C004121,CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21,train,5,0,1,544960
pos,POS-C004122,CC(C)n1cccc(C(O)CC(=O)c2ccccc2)c1=S,train,5,0,1,177930
pos,POS-C004124,CC(C)n1cccc1C(=O)NC1CC(=O)N(C(C)(C)C)C1,train,8,0,1,153521
pos,POS-C004126,CC(C)n1ccnc1C(=O)O,train,5,0,1,557794
pos,POS-C004127,CC(C)n1ccnc1S(=O)(=O)Cc1cc(C(F)(F)F)nn1C,train,8,0,1,27544
pos,POS-C004128,CC(C)n1cnc(C(=O)NC2CCN(C(=O)CCc3ccccc3)C2)c1,train,8,0,1,296801
pos,POS-C004129,CC(C)n1cnc(C(=O)O)c1,train,8,0,1,557947
pos,POS-C004131,CC(C)n1cnc(S(=O)(=O)N(C)c2cccnc2)c1,train,8,0,1,29742
pos,POS-C004132,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cccc(Cl)c4)CC3)CC2)c1,train,8,0,1,546397
pos,POS-C004133,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc4C3)CC2)c1,train,5,0,1,324345
pos,POS-C004135,CC(C)n1cnc(S(=O)(=O)N2CCC(Oc3nccc(C(F)(F)F)n3)CC2)c1,train,8,0,1,141800
pos,POS-C004136,CC(C)n1cnc(S(=O)(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)c1,train,8,0,1,223760
pos,POS-C004137,CC(C)n1cnc(S(=O)(=O)N2CCCC(C(=O)N3CCN(c4ccccn4)CC3)C2)c1,train,8,0,1,325982
pos,POS-C004139,CC(C)n1cnc(S(=O)(=O)N2Cc3ccccc3C(c3ccccc3)C2)c1,train,8,0,1,315619
pos,POS-C004140,CC(C)n1cnc(S(=O)(=O)NC2CCCC2(C)C)c1,train,8,0,1,452901
pos,POS-C004141,CC(C)n1cnc(S(=O)(=O)NCC2(O)Cc3ccccc3C2)c1,train,16,0,1,145746
pos,POS-C004142,CC(C)n1cnc(S(=O)(=O)Nc2ccc(F)c(F)c2)c1,train,5,0,1,449468
pos,POS-C004143,CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc21,train,8,0,1,365005
pos,POS-C004144,CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21,train,8,0,1,462096
pos,POS-C004145,CC(C)n1cnc2c(NCc3ccccc3)ncnc21,train,8,0,1,97204
pos,POS-C004146,CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCC[C@H]3CCO)nc21,train,7,0,1,547754
pos,POS-C004147,CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21,train,8,0,1,137123
pos,POS-C004148,CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21,train,5,0,1,540114
pos,POS-C004151,CC(C)n1cnc2cc(CNC(=O)Cc3ccsc3)ccc21,train,8,0,1,176657
pos,POS-C004152,CC(C)n1cnc2cc(CNC(=O)c3c(F)cccc3Cl)ccc21,train,6,0,1,205610
pos,POS-C004153,CC(C)n1cnc2cc(CNC(=O)c3ccc(C#N)cc3)ccc21,train,7,0,1,246877
pos,POS-C004155,CC(C)n1cnc2cc(CNC(=O)c3nn(C)c4ccccc34)ccc21,train,8,0,1,285336
pos,POS-C004158,CC(C)n1cnnc1C1CCN(C(=O)c2cncc(O)c2)CC1,train,8,0,1,146461
pos,POS-C004159,CC(C)n1cnnc1C1CCN(c2ccnc(-c3ccccc3)n2)CC1,train,8,0,1,293466
pos,POS-C004160,CC(C)n1cnnc1CNC(=O)C1CCOc2ccccc21,train,8,0,1,519357
pos,POS-C004161,CC(C)n1cnnc1CNC(=O)c1ccc2c(c1)CCCC2,train,8,0,1,187448
pos,POS-C004163,CC(C)n1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnc21,train,6,0,1,330268
pos,POS-C004164,CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21,train,7,0,1,91370
pos,POS-C004166,CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12,train,5,0,1,539782
pos,POS-C004167,CC(C)n1nc(-c2nnc3n2CCCC3)c2ccccc2c1=O,train,7,0,1,176789
pos,POS-C004168,CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21,train,5,0,1,124588
pos,POS-C004169,CC(C)n1nc(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2c1=O,train,8,0,1,542489
pos,POS-C004171,CC(C)n1nc(CNC(=O)c2ccc(F)c(F)c2)c2ccccc21,train,9,0,1,528522
pos,POS-C004173,CC(C)n1nc2c(S(=O)(=O)N3CCCCC3)cccn2c1=O,train,10,0,1,75927
pos,POS-C004175,CC(C)n1ncc(C(=O)O)c1-c1ccccc1,train,8,0,1,42052
pos,POS-C004176,CC(C)n1ncc(C(=O)O)c1C1CC1,train,8,0,1,502924
pos,POS-C004177,CC(C)n1ncc2c(=O)n(Cc3cccc(Cl)c3F)cnc21,train,5,0,1,456431
pos,POS-C004179,CC(C)n1ncc2cc(C(=O)N3CCc4ccc(O)cc4C3)cnc21,train,5,0,1,253866
pos,POS-C004180,CC(C)n1ncc2cc(C(=O)O)cnc21,train,8,0,1,1507
pos,POS-C004181,CC(C)n1ncc2ccc(NC(=O)c3cc(-c4ccco4)[nH]n3)cc21,train,8,0,1,207874
pos,POS-C004183,CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O,train,13,0,1,533500
pos,POS-C004184,CC(C)n1nccc1-c1nnc(NC(=O)COc2ccccc2)o1,train,8,0,1,132037
pos,POS-C004186,CC(C)n1nccc1C(=O)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,train,5,0,1,225282
pos,POS-C004187,CC(C)n1nccc1C(=O)Nc1cnn(CC(N)=O)c1,train,5,0,1,29881
pos,POS-C004189,CC(C)n1ncnc1-c1cn2c(n1)-c1ccc(O[C@@H](C)C(N)=O)cc1OCC2,train,5,0,1,260747
pos,POS-C004190,CC(C)n1ncnc1CN1CCCNC(=O)C1Cc1ccccc1,train,8,0,1,233543
pos,POS-C004191,CC(C)n1ncnc1CNC(=O)c1cccc(C(=O)O)c1,train,5,0,1,67216
pos,POS-C004192,CC(C)n1ncnc1CNC(=O)c1cncc(-c2ccccc2)c1,train,8,0,1,214527
pos,POS-C004193,CC(C)n1ncnc1CNS(=O)(=O)CC12CCC(CC1)C2,train,8,0,1,79348
pos,POS-C004196,CC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)N3CCN(c4ccccn4)CC3)ccc21,train,8,0,1,323562
pos,POS-C004197,CC(C)n1nnc2ccc(-c3noc(-c4ccc(F)cc4)n3)cc21,train,8,0,1,159521
pos,POS-C004199,CC(C/C=N/NC(=O)c1csc2ccccc12)c1ccccc1,train,8,0,1,478543
pos,POS-C004200,CC(C1CC1)C(N)C(=O)O,train,5,0,1,501227
pos,POS-C004201,CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1,train,15,0,1,98210
pos,POS-C004204,CC(C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21,train,8,0,1,546238
pos,POS-C004205,CC(C1CC1)n1ncc2cc(C(=O)O)cnc21,train,8,0,1,25456
pos,POS-C004207,CC(C1CCCCC1)N(C)C(=O)Nc1cn(C)nc1C(F)(F)F,train,8,0,1,112107
pos,POS-C004208,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,train,8,0,1,406904
pos,POS-C004209,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,train,8,0,1,407114
pos,POS-C004210,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,8,0,1,407213
pos,POS-C004211,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,5,0,1,407243
pos,POS-C004212,CC(CC(=O)N1CCC(NC(=O)C2CC2)CC1)c1ccccc1,train,8,0,1,536086
pos,POS-C004213,CC(CC(=O)N1CCC(c2ccnn2C)CC1)n1cccc1,train,8,0,1,193142
pos,POS-C004217,CC(CC(=O)Nc1nnc(C2CCCCC2)s1)c1ccccc1,train,5,0,1,228842
pos,POS-C004219,CC(CC(=O)O)CC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,train,3,0,1,357684
pos,POS-C004220,CC(CC(=O)O)CC(=O)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,145148
pos,POS-C004221,CC(CC(=O)O)N1CCCC1=O,train,8,0,1,501851
pos,POS-C004222,CC(CC(=O)O)N1CCCCC1=O,train,8,0,1,443070
pos,POS-C004223,CC(CC(=O)O)N1CCCc2ccccc21,train,8,0,1,452211
pos,POS-C004224,CC(CC(=O)O)N1CCc2ccccc21,train,5,0,1,28198
pos,POS-C004225,CC(CC(=O)O)NC(=O)c1ccc(COc2ccc(F)cc2)o1,train,5,0,1,126874
pos,POS-C004226,CC(CC(=O)O)c1cnn(C)c1,train,8,0,1,558618
pos,POS-C004227,CC(CC(=O)O)n1cccn1,train,8,0,1,557926
pos,POS-C004228,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,8,0,1,484941
pos,POS-C004230,CC(CC(O)C(O)C(C)(C)O)C1=C2C=CC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O,train,5,0,1,498256
pos,POS-C004232,CC(CC1CCOC1)NC(=O)NCc1ccc(COCC(F)(F)F)cc1,train,8,0,1,232746
pos,POS-C004234,CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,train,5,0,1,540847
pos,POS-C004235,CC(CCC1CCCCC1)NC(=O)c1cccnn1,train,8,0,1,112170
pos,POS-C004237,CC(CCCN)Nc1ccnc2cc(Cl)ccc12,train,5,0,1,70788
pos,POS-C004241,CC(CCNC(=O)c1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)N1CCCCCC1,train,5,0,1,360722
pos,POS-C004242,CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,train,16,0,1,531159
pos,POS-C004243,CC(CCc1ccccc1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,train,7,0,1,313566
pos,POS-C004244,CC(CCc1ccccc1)NC(=O)C(C)Sc1n[nH]c(-c2ccccc2F)n1,train,8,0,1,315375
pos,POS-C004245,CC(CCc1ccccc1)NC(=O)C1CCCCC1C(=O)O,train,5,0,1,476985
pos,POS-C004246,CC(CCc1ccccc1)NC(=O)Cc1cc(-c2cccs2)on1,train,8,0,1,534045
pos,POS-C004247,CC(CCc1ccccc1)NC(=O)N1CCS(=O)(=O)c2ccccc2C1,train,5,0,1,292520
pos,POS-C004251,CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,train,21,0,1,264079
pos,POS-C004252,CC(CCc1ccccc1)NCc1ccc2c(c1)n(C)c(=O)n2C,train,5,0,1,294640
pos,POS-C004253,CC(CCc1ccccn1)(CCc1ccccn1)C(=O)c1ccccc1,train,8,0,1,353376
pos,POS-C004254,CC(CN(C)C(=O)C1CCCC1(C)C)c1nn[nH]n1,train,5,0,1,508521
pos,POS-C004255,CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,train,16,0,2,296402
pos,POS-C004256,CC(CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21,train,9,0,1,256792
pos,POS-C004257,CC(CN(C)C)CN1c2ccccc2Sc2ccccc21,train,16,0,1,225014
pos,POS-C004258,CC(CN(C)C)NC(=O)c1cccc2[nH]c(-c3ccncc3)nc12,train,8,0,1,221974
pos,POS-C004260,CC(CN(C)Cc1ccccc1)OC(=O)c1ccc(F)cc1,train,8,0,1,530202
pos,POS-C004261,CC(CN(C)Cc1nnc2c(=O)n(C)ccn12)c1ccccc1,train,8,0,1,184233
pos,POS-C004262,CC(CN)C(=O)Nc1cccc(Cn2cncn2)c1,train,5,0,1,47342
pos,POS-C004264,CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,train,16,0,1,491033
pos,POS-C004270,CC(CN1CCCC1=O)NC(=O)c1c(F)ccc(O)c1F,train,5,0,1,65665
pos,POS-C004271,CC(CN1CCCC1=O)NC(=O)c1ccc(OC(F)(F)F)cc1,train,8,0,1,513638
pos,POS-C004274,CC(CN1CCN(C)CC1)NC(=O)NCc1cccc(C(F)(F)F)c1,train,8,0,1,194104
pos,POS-C004276,CC(CN1CCN(CC(c2ccc(F)cc2)N2CCCC2)CC1)C(=O)c1ccccc1,train,8,0,1,388683
pos,POS-C004277,CC(CN1CCN(Cc2ccccc2)CC1)OC(=O)c1ccco1,train,8,0,1,264224
pos,POS-C004278,CC(CN1CCOCC1)NC(=O)N1CCCC1Cc1ccc(F)cc1,train,8,0,1,271058
pos,POS-C004279,CC(CN1CCOCC1)Nc1ncnc2sccc12,train,8,0,1,49497
pos,POS-C004281,CC(CNC(=O)C1CCCc2sccc21)c1nncn1C,train,5,0,1,106954
pos,POS-C004282,CC(CNC(=O)N1CCC(NC(=O)C2CC2)CC1)c1nc(-c2ccccc2)no1,train,8,0,1,543628
pos,POS-C004283,CC(CNC(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1)N1CCOCC1,train,8,0,1,300411
pos,POS-C004284,CC(CNC(=O)N1CCC2(CCO2)CC1)c1nccs1,train,8,0,1,511283
pos,POS-C004285,CC(CNC(=O)N1CCCC1)N1CCc2sccc2C1,train,8,0,1,112760
pos,POS-C004287,CC(CNC(=O)Nc1ccc2[nH]ncc2c1)c1ccccc1,train,8,0,1,171903
pos,POS-C004288,CC(CNC(=O)c1cc2sc(Cl)cc2n1C)c1ccccc1,train,8,0,1,166329
pos,POS-C004290,CC(CNC(=O)c1ccc2c(c1)C(=O)NCCO2)c1ccccc1,train,5,0,1,252562
pos,POS-C004291,CC(CNC(=O)c1ccc2c(c1)NC(=O)CCN2C)N1CCCCC1=O,train,8,0,1,269250
pos,POS-C004292,CC(CNC(=O)c1ccc2cc[nH]c2n1)N1CCN(C)CC1,train,8,0,1,151293
pos,POS-C004293,CC(CNC(=O)c1cccc(Br)c1)n1cncn1,train,5,0,1,24886
pos,POS-C004294,CC(CNC(=O)c1cccc(C2CCOC2)c1)C(=O)O,train,5,0,1,104826
pos,POS-C004295,CC(CNC(=O)c1cccc(S(=O)(=O)N(C)C)c1)C(=O)O,train,5,0,1,49094
pos,POS-C004297,CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1,train,5,0,1,94037
pos,POS-C004298,CC(CNC(=O)c1cnc2c(c1)nnn2C)N1CCc2ccccc2C1,train,8,0,1,260642
pos,POS-C004299,CC(CNC(=O)c1cocn1)CN1CCCCC1,train,8,0,1,51864
pos,POS-C004300,CC(CNC(=O)c1ncc2n1CCCC2)N1CCCC1,train,8,0,1,113706
pos,POS-C004301,CC(CNC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1,train,8,0,1,287009
pos,POS-C004305,CC(CNCc1ccc(Cl)c(Cl)c1)Oc1ccccn1,train,8,0,1,513250
pos,POS-C004307,CC(CNS(=O)(=O)c1ccc(Cl)cc1)n1cncn1,train,5,0,1,14118
pos,POS-C004309,CC(CO)CNC(=O)Nc1nnc(SC(F)(F)F)s1,train,5,0,1,435271
pos,POS-C004310,CC(CO)NC(=O)Nc1cnc(-c2cccc(C(F)(F)F)c2)cn1,train,5,0,1,89963
pos,POS-C004312,CC(COc1ccc(F)cc1F)NC(=O)N1CCC2(CCO2)CC1,train,8,0,1,186076
pos,POS-C004314,CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,train,13,0,1,531172
pos,POS-C004315,CC(COc1ccccc1Cc1ccccc1)N1CCCCC1,train,8,0,1,323583
pos,POS-C004316,CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1,train,13,0,1,482769
pos,POS-C004319,CC(CS(C)(=O)=O)N(C)c1nc2c(F)cccc2o1,train,8,0,1,27560
pos,POS-C004320,CC(Cc1cc2ccccc2o1)NC(=O)CCc1cccc(Cl)c1,train,8,0,1,281596
pos,POS-C004321,CC(Cc1cc2ccccc2o1)NC(=O)CSCc1ccccc1,train,8,0,1,285644
pos,POS-C004322,CC(Cc1cc2ccccc2o1)NC(=O)NCc1cccs1,train,5,0,1,523760
pos,POS-C004323,CC(Cc1cc2ccccc2o1)NC(=O)c1ccc2c(c1)OCO2,train,8,0,1,244436
pos,POS-C004326,CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,train,16,0,1,185652
pos,POS-C004327,CC(Cc1ccc2c(c1)CCO2)NC(=O)NCc1cccs1,train,5,0,1,524586
pos,POS-C004328,CC(Cc1ccc2c(c1)CCO2)NC(=O)c1ccc2c(c1)OCO2,train,5,0,1,250973
pos,POS-C004330,CC(Cc1cccc(Cl)c1)C(=O)N1CCCN(C(N)=O)CC1,train,5,0,1,147704
pos,POS-C004332,CC(Cc1ccccc1)NC(=O)CN1C(=O)c2ccccc2S1(=O)=O,train,8,0,1,529158
pos,POS-C004333,CC(Cc1ccccc1)NC(c1ccccc1)c1ccccc1,train,5,0,1,335770
pos,POS-C004334,CC(Cc1ccccc1Cl)C(=O)NC(C)(C)c1nn[nH]n1,train,5,0,1,454707
pos,POS-C004335,CC(Cc1ccccc1F)NC(=O)N[C@H]1Cc2ccccc2[C@@H]1O,train,5,0,1,255266
pos,POS-C004336,CC(Cc1ccccc1F)NC(=O)c1cc2c(cn1)OCCC2,train,8,0,1,213072
pos,POS-C004337,CC(Cc1ccco1)N1CC(=O)C(c2nc(-c3ccccc3)cs2)=C1N,train,8,0,1,280177
pos,POS-C004338,CC(Cc1ccco1)N1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,train,8,0,1,473127
pos,POS-C004339,CC(Cc1cccs1)NC(=O)c1cc(-c2ccccc2)on1,train,5,0,1,164622
pos,POS-C004340,CC(Cc1ccnn1C)C(=O)O,train,8,0,1,558601
pos,POS-C004341,CC(Cc1ccoc1)NC(=O)c1cccc(Br)c1,train,5,0,1,60166
pos,POS-C004342,CC(Cc1ccoc1)NS(=O)(=O)c1cccc2cccnc12,train,8,0,1,127435
pos,POS-C004343,CC(Cc1ccsc1)NC(=O)NCc1cn(C2CC2)c(=O)[nH]c1=O,train,5,0,1,143895
pos,POS-C004344,CC(Cc1cnc2ccccc2n1)C(=O)O,train,8,0,1,24159
pos,POS-C004346,CC(Cc1cnn(C)c1)C(=O)O,train,8,0,1,558515
pos,POS-C004347,CC(Cc1csc2ccccc12)NC(=O)C(C)Oc1ccccc1,train,8,0,1,285636
pos,POS-C004348,CC(Cc1csc2ccccc12)NC(=O)CSC1CCCC1,train,13,0,1,230030
pos,POS-C004349,CC(Cc1csc2ccccc12)NC(=O)c1cccc(N(C)C)c1,train,8,0,1,287395
pos,POS-C004350,CC(Cc1csc2ccccc12)Nc1ncnc2c1ncn2C,train,8,0,1,169315
pos,POS-C004352,CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1n[nH]c2c1CCC2,train,8,0,1,214940
pos,POS-C004354,CC(Cc1noc(-c2cnc3n2CCCC3)n1)c1ccccc1,train,8,0,1,218292
pos,POS-C004355,CC(Cn1cc(Cl)cn1)C(=O)O,train,5,0,1,434153
pos,POS-C004356,CC(Cn1cccn1)(NC(=O)C1CC=CC1)C(N)=O,train,5,0,1,49238
pos,POS-C004357,CC(Cn1cccn1)(NC(=O)c1cscc1Cl)C(N)=O,train,5,0,1,25106
pos,POS-C004358,CC(Cn1cnc2ccc(Br)cc2c1=O)C(=O)O,train,5,0,1,449005
pos,POS-C004360,CC(Cn1cncn1)C(=O)Nc1ccc(Br)cc1,train,10,0,1,24814
pos,POS-C004361,CC(Cn1nc(-c2cccs2)ccc1=O)C(=O)NCC(F)(F)F,train,8,0,1,60989
pos,POS-C004362,CC(Cn1ncc2ccccc21)C(=O)Nc1ccc(F)cc1,train,8,0,1,522583
pos,POS-C004363,CC(Cn1ncc2ccccc21)C(=O)O,train,8,0,1,13020
pos,POS-C004365,CC(F)(F)C1(C(=O)N2CC3CCCC3(N)C2)CC1,train,8,0,1,50911
pos,POS-C004366,CC(F)(F)C1(C(=O)Nc2cccc(CC(=O)O)c2)CC1,train,5,0,1,63377
pos,POS-C004369,CC(N)(C(=O)O)c1cc(F)ccc1F,train,5,0,1,446088
pos,POS-C004370,CC(N)(C(=O)O)c1ccc(C(=O)O)cc1,train,5,0,1,2230
pos,POS-C004373,CC(N)(C(=O)O)c1cccc(F)c1,train,8,0,1,439414
pos,POS-C004374,CC(N)(C(=O)O)c1ccccc1Cl,train,5,0,1,439334
pos,POS-C004375,CC(N)(C(=O)O)c1ccccc1F,train,5,0,1,439427
pos,POS-C004376,CC(N)=NCCCC[C@H](N)C(=O)O,train,5,0,1,558689
pos,POS-C004377,CC(N)=NCCC[C@H](N)C(=O)O,train,5,0,1,432014
pos,POS-C004378,CC(N)=NCCSCC[C@H](N)C(=O)O,train,8,0,1,436461
pos,POS-C004379,CC(N)=NCc1cccc(CN)c1,train,5,0,1,4885
pos,POS-C004380,CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,train,16,0,1,497666
pos,POS-C004381,CC(N)C12CC3CC(CC(C3)C1)C2,train,16,0,1,32958
pos,POS-C004382,CC(N)C1CCCN(c2ccc(-c3ccc(Cl)s3)nn2)C1,train,8,0,1,102129
pos,POS-C004386,CC(N)CC(=O)Nc1ccc2c(c1)CCN2C(=O)c1cccnc1,train,5,0,1,218545
pos,POS-C004389,CC(N)c1cn(Cc2csc(C(C)(C)C)n2)nn1,train,5,0,1,32277
pos,POS-C004390,CC(N=C(NC#N)Nc1ccncc1)C(C)(C)C,train,24,0,1,50482
pos,POS-C004391,CC(NC(=O)C(C)(C)C)c1nc(-c2ccncc2)no1,train,8,0,1,72067
pos,POS-C004392,CC(NC(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccncc1,train,8,0,1,174028
pos,POS-C004394,CC(NC(=O)C(C)N1C(=O)C2C3C=CC(C3)C2C1=O)c1ccccc1,train,8,0,1,483293
pos,POS-C004395,CC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)c1ccc2c(c1)CC(=O)N2,train,5,0,1,550961
pos,POS-C004398,CC(NC(=O)C(N)CC1CCCCC1)c1ccc(F)c(F)c1,train,5,0,1,192192
pos,POS-C004400,CC(NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCCF,train,5,0,1,255249
pos,POS-C004401,CC(NC(=O)C1(C(=O)O)CCOCC1)c1cccc(NS(C)(=O)=O)c1,train,5,0,1,464139
pos,POS-C004402,CC(NC(=O)C1(C)CCC(=O)NC1)c1ccc(-c2cccnc2)cc1,train,8,0,1,289410
pos,POS-C004403,CC(NC(=O)C1(O)CC1)c1ccc(-n2ccnc2)cc1,train,8,0,1,96147
pos,POS-C004405,CC(NC(=O)C1(c2ccc(F)cc2F)CCCC1)c1ncn[nH]1,train,8,0,1,133776
pos,POS-C004406,CC(NC(=O)C1(c2cccc(Br)c2)CC1)c1ncn[nH]1,train,8,0,1,62709
pos,POS-C004407,CC(NC(=O)C1(c2ccccc2)CCCC1)C1COc2ccccc2O1,train,8,0,1,340346
pos,POS-C004408,CC(NC(=O)C1(c2ccccc2)CCOCC1)c1ccccc1,train,8,0,1,290992
pos,POS-C004409,CC(NC(=O)C1=CCN(Cc2ccccc2)CC1)c1ccccc1,train,8,0,1,317363
pos,POS-C004410,CC(NC(=O)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1)C1CCC1,train,8,0,1,264357
pos,POS-C004411,CC(NC(=O)C1CCC1)C(=O)N1CCOCC1Cc1c[nH]c2ccccc12,train,8,0,1,322988
pos,POS-C004412,CC(NC(=O)C1CCC1)C(=O)O,train,5,0,1,501708
pos,POS-C004413,CC(NC(=O)C1CCCC1)C(=O)N1CCN(CC(F)(F)F)CC1,train,8,0,1,113433
pos,POS-C004414,CC(NC(=O)C1CCCC1)C(=O)O,train,8,0,1,443017
pos,POS-C004415,CC(NC(=O)C1CCCC1CN)c1cccc2ccccc12,train,8,0,1,480613
pos,POS-C004417,CC(NC(=O)C1CCCN1C(=O)Cc1ccccc1)c1cccc(O)c1,train,8,0,1,487711
pos,POS-C004418,CC(NC(=O)C1CCN(C(=O)N(C)C)CC1)c1ncc(C(=O)O)s1,train,5,0,1,111262
pos,POS-C004421,CC(NC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1)C(=O)N1CCCc2ccccc21,train,8,0,1,379066
pos,POS-C004422,CC(NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc(Cl)c(F)c1,train,5,0,1,281297
pos,POS-C004423,CC(NC(=O)C1CCN(c2cncnc2N2CCN(C)CC2)CC1)c1ccccc1,train,8,0,1,360226
pos,POS-C004426,CC(NC(=O)C1CCc2ccccc2C1)C(C)C(=O)O,train,5,0,1,147154
pos,POS-C004427,CC(NC(=O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCCO2,train,5,0,1,387960
pos,POS-C004428,CC(NC(=O)C1Oc2ccccc2OC1C)c1ncn[nH]1,train,5,0,1,67242
pos,POS-C004430,CC(NC(=O)C1c2ccccc2Oc2ccccc21)c1ccccc1,train,8,0,1,330843
pos,POS-C004431,CC(NC(=O)CC(=O)O)C(=O)Nc1ccccc1C(N)=O,train,5,0,1,43737
pos,POS-C004432,CC(NC(=O)CC(=O)O)c1nc(=O)c2ccccc2[nH]1,train,5,0,1,40549
pos,POS-C004433,CC(NC(=O)CC(C)(C)C)C(=O)N1CCN(c2ccccn2)CC1,train,8,0,1,532097
pos,POS-C004434,CC(NC(=O)CC1(O)CCCCC1)C1CCOCC1,train,5,0,1,515367
pos,POS-C004435,CC(NC(=O)CC1C=CCC1)c1nc2ccccc2n1C(F)F,train,8,0,1,468488
pos,POS-C004436,CC(NC(=O)CC1CC2CCC(C1)N2)c1ccc(-c2ccncc2)cc1,train,5,0,1,341983
pos,POS-C004439,CC(NC(=O)CCCC(=O)NC(C)c1ccccc1)c1ccccc1,train,8,0,1,488059
pos,POS-C004440,CC(NC(=O)CCCCC(N)=O)c1ccccc1NS(=O)(=O)c1cccs1,train,5,0,1,228709
pos,POS-C004442,CC(NC(=O)CCc1ccccc1)c1ccc2c(c1)CCCC2,train,8,0,1,320916
pos,POS-C004443,CC(NC(=O)CCc1ccccc1)c1ccc2ccccc2c1,train,5,0,1,541938
pos,POS-C004444,CC(NC(=O)CCc1nc2ccccc2[nH]1)C(=O)O,train,8,0,1,43549
pos,POS-C004445,CC(NC(=O)CCn1cnc2c(N)ncnc21)c1ccccc1,train,8,0,1,518271
pos,POS-C004446,CC(NC(=O)CN(C1CCCCC1)S(C)(=O)=O)c1ccccc1,train,8,0,1,471547
pos,POS-C004447,CC(NC(=O)CN1CCC(Cc2cccc(F)c2)CC1)C(=O)N(C)C,train,8,0,1,271050
pos,POS-C004448,CC(NC(=O)CNC(C)(C(N)=O)c1ccccc1)C(=O)N(C)C,train,8,0,1,464730
pos,POS-C004449,CC(NC(=O)COc1ccc(Cl)cc1)c1ccc2c(c1)CCCC2,train,5,0,1,286235
pos,POS-C004450,CC(NC(=O)COc1cccc2ccccc12)c1ccccc1,train,8,0,1,482280
pos,POS-C004453,CC(NC(=O)CSc1nnc(CC(=O)Nc2ccc(Cl)c(Cl)c2)n1C)c1ccccc1,train,8,0,1,310013
pos,POS-C004454,CC(NC(=O)Cc1c(F)cccc1Cl)C(=O)N1CCN(c2ccccn2)CC1,train,8,0,1,286014
pos,POS-C004455,CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,train,8,0,1,545034
pos,POS-C004457,CC(NC(=O)Cc1nnc(-c2cnccn2)o1)c1ccc(F)cc1,train,5,0,1,120857
pos,POS-C004459,CC(NC(=O)Cn1cnc(-c2ccccc2)cc1=O)c1ccccc1,train,8,0,1,280115
pos,POS-C004460,CC(NC(=O)Cn1nc(C(=O)N2CCN(C)CC2)cc1-c1cccs1)c1ccccc1,train,8,0,1,357162
pos,POS-C004461,CC(NC(=O)Cn1nc(C(F)(F)F)cc1C1CC1)c1ccccc1,train,5,0,1,170773
pos,POS-C004462,CC(NC(=O)Cn1nnc(-c2ccccc2)n1)c1ccccc1,train,5,0,1,523242
pos,POS-C004463,CC(NC(=O)N(C)CC1CCOCC1)c1nc(C(C)(C)C)cs1,train,8,0,1,197431
pos,POS-C004464,CC(NC(=O)N1CC(c2ccccc2)C2COCCC21)c1ccc(NC(=O)NC2CC2)cc1,train,8,0,1,551499
pos,POS-C004465,CC(NC(=O)N1CCC(c2ccc(O)cc2)CC1)c1cccc(OC(F)F)c1,train,8,0,1,317009
pos,POS-C004467,CC(NC(=O)N1CCC2Cc3ncccc3C21)c1ccccc1,train,16,0,2,255575
pos,POS-C004469,CC(NC(=O)N1CCCC1C(=O)NC1CC1)C1CCCCC1,train,5,0,1,197413
pos,POS-C004470,CC(NC(=O)N1CCCC1Cc1ccccc1)C(=O)N(C)C,train,5,0,1,194275
pos,POS-C004471,CC(NC(=O)N1CCCC1c1ccccc1)C(=O)N1CCCCC1C,train,8,0,1,300096
pos,POS-C004472,CC(NC(=O)N1CCOC2(CCS(=O)(=O)C2)C1)c1nc2ccccc2[nH]1,train,8,0,1,188834
pos,POS-C004473,CC(NC(=O)N1CCOCC1)c1nc(-c2ccccc2)cs1,train,8,0,1,137910
pos,POS-C004475,CC(NC(=O)N1C[C@@H](C)O[C@@H](C)C1)c1ncc(-c2ccccc2)o1,train,8,0,1,228107
pos,POS-C004476,CC(NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1c(F)cncc1F,train,8,0,1,251613
pos,POS-C004478,CC(NC(=O)N1Cc2cccnc2N2CCC[C@H]2C1)C1CC1,train,8,0,1,193158
pos,POS-C004479,CC(NC(=O)NC(CO)CC(O)C(C)(C)C)c1ccc(-c2ccncc2)cc1,train,8,0,1,345744
pos,POS-C004480,CC(NC(=O)NC(c1nccn1C)c1nccn1C)[C@@H]1C[C@H](C(=O)O)C1(C)C,train,5,0,1,271537
pos,POS-C004482,CC(NC(=O)NC1CC(C)(C)NC(C)(C)C1)c1nnc2ccccn12,train,5,0,1,237084
pos,POS-C004483,CC(NC(=O)NC1CCCN(Cc2ccccc2)C1=O)c1ccccn1,train,8,0,1,293090
pos,POS-C004484,CC(NC(=O)NCC1CCN(Cc2cccs2)CC1)C(=O)N(C)C,train,8,0,1,197250
pos,POS-C004485,CC(NC(=O)NCCc1cccc(Cl)c1)C(=O)NC(C)(C)C,train,5,0,1,152282
pos,POS-C004486,CC(NC(=O)NCc1nc(C(C)(C)C)co1)c1cccc(F)c1F,train,8,0,1,182383
pos,POS-C004487,CC(NC(=O)Nc1cc(C2CCCOC2)nn1C)c1cccs1,train,8,0,1,149212
pos,POS-C004489,CC(NC(=O)Nc1ccn(C(C)C)n1)C1CCCCO1,train,8,0,1,79285
pos,POS-C004490,CC(NC(=O)Nc1csnc1-c1ccccc1)C(=O)NCC(F)(F)F,train,5,0,1,456967
pos,POS-C004491,CC(NC(=O)Nc1nnc(C2CCCO2)s1)c1cccc(C(F)(F)F)c1,train,5,0,1,130459
pos,POS-C004492,CC(NC(=O)OC(C)(C)C)C(=O)NCc1nnc2ccc(N3CCCC3)nn12,train,8,0,1,236378
pos,POS-C004493,CC(NC(=O)OC(C)(C)C)C1CCC(C(=O)Nc2ccncc2)CC1,train,5,0,1,271958
pos,POS-C004494,CC(NC(=O)OCc1ccccc1)C(=O)NCC(=O)c1ccccc1,train,5,0,1,253097
pos,POS-C004495,CC(NC(=O)[C@@H](N)Cc1cn(Cc2ccccc2)cn1)C1CCOCC1,train,8,0,1,299208
pos,POS-C004496,CC(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,train,5,0,1,487269
pos,POS-C004497,CC(NC(=O)[C@H]1CCCC(=O)N1)c1nc(C(C)(C)C)cs1,train,8,0,1,514971
pos,POS-C004498,CC(NC(=O)c1cc(-c2ccc(Cl)cc2)cn1C)c1cccnc1,train,5,0,1,244860
pos,POS-C004499,CC(NC(=O)c1cc(C2CC2)on1)c1nc2ccccc2[nH]1,train,8,0,1,127916
pos,POS-C004500,CC(NC(=O)c1cc(N2CCOCC2)ncn1)c1ccccc1,train,8,0,1,181069
pos,POS-C004501,CC(NC(=O)c1cc2cc(Cl)ccc2[nH]1)c1cccc(N2CCOC2=O)c1,train,5,0,1,537565
pos,POS-C004504,CC(NC(=O)c1ccc(-c2cccs2)nc1)c1ccccc1,train,8,0,1,527913
pos,POS-C004505,CC(NC(=O)c1ccc(-c2ccn[nH]2)s1)C1(N2CCOCC2)CCCC1,train,8,0,1,536196
pos,POS-C004507,CC(NC(=O)c1ccc(-n2cccn2)nc1)c1ccc(Cl)cc1,train,5,0,1,161409
pos,POS-C004508,CC(NC(=O)c1ccc(Br)cc1)c1ccc2c(c1)CCCC2,train,5,0,1,251244
pos,POS-C004509,CC(NC(=O)c1ccc(Cl)cc1)C(=O)N1CCCC1,train,5,0,1,68060
pos,POS-C004511,CC(NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,train,5,0,1,354604
pos,POS-C004512,CC(NC(=O)c1ccc(N2CCNC2=O)cc1)C(=O)N(C)C,train,5,0,1,106645
pos,POS-C004513,CC(NC(=O)c1ccc(NC(=O)C2CC2)cc1)c1ccccc1,train,8,0,1,252417
pos,POS-C004514,CC(NC(=O)c1ccc(Nc2ncccn2)cc1)C(O)c1ccccc1,train,8,0,1,283057
pos,POS-C004515,CC(NC(=O)c1ccc(OC2CCOCC2)nc1)c1ccccc1,train,8,0,1,259190
pos,POS-C004516,CC(NC(=O)c1ccc(Oc2nccnc2N2CCSCC2)cc1)c1ccc(F)cc1,train,8,0,1,352168
pos,POS-C004517,CC(NC(=O)c1ccc2cn[nH]c2c1)C(=O)N1CCCC1,train,5,0,1,100114
pos,POS-C004518,CC(NC(=O)c1ccc2cncn2c1)c1cccc(OC(F)F)c1,train,5,0,1,161613
pos,POS-C004519,CC(NC(=O)c1cccc(CC#N)c1)c1ccccc1NS(C)(=O)=O,train,5,0,1,529597
pos,POS-C004520,CC(NC(=O)c1cccc2c1CCN2C(=O)Nc1ccccc1)c1cccnc1,train,8,0,1,351155
pos,POS-C004521,CC(NC(=O)c1ccccc1)C(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,train,5,0,1,332464
pos,POS-C004523,CC(NC(=O)c1ccccc1)c1nc(-c2ccc3c(c2)nnn3C)no1,train,5,0,1,205105
pos,POS-C004524,CC(NC(=O)c1ccccc1C(=O)O)c1ccc(-n2ccnc2)cc1,train,8,0,1,243743
pos,POS-C004525,CC(NC(=O)c1ccccc1N1CCCC1=O)c1nncn1C,train,8,0,1,139935
pos,POS-C004526,CC(NC(=O)c1ccccc1NC(=O)c1cccnc1)c1ccccc1,train,8,0,1,307052
pos,POS-C004527,CC(NC(=O)c1cccnc1)c1nc2ccccc2[nH]1,train,8,0,1,88197
pos,POS-C004529,CC(NC(=O)c1cccs1)c1cc2c(cc1Br)OCCCO2,train,5,0,1,462068
pos,POS-C004530,CC(NC(=O)c1cccs1)c1ccc(Br)cc1,train,5,0,1,37793
pos,POS-C004531,CC(NC(=O)c1ccoc1)C(=O)N1CCN(CC(F)(F)F)CC1,train,8,0,1,71147
pos,POS-C004532,CC(NC(=O)c1ccoc1)C(=O)NCC1(N2CCOCC2)CCCCC1,train,8,0,1,271984
pos,POS-C004533,CC(NC(=O)c1ccoc1C1CC1)C(=O)N(C)C,train,5,0,1,48845
pos,POS-C004534,CC(NC(=O)c1ccsc1)C(=O)Nc1nc2ccccc2[nH]1,train,5,0,1,88283
pos,POS-C004536,CC(NC(=O)c1cn(CC(=O)O)nn1)C1CCC(F)(F)CC1,train,5,0,1,48513
pos,POS-C004539,CC(NC(=O)c1cn[nH]c1-c1cccc(Cl)c1)c1ccc[nH]1,train,5,0,1,122659
pos,POS-C004540,CC(NC(=O)c1cn[nH]c1-c1ccccc1F)c1ccc(NC(=O)c2ccncc2)cc1,train,8,0,1,362294
pos,POS-C004541,CC(NC(=O)c1cn[nH]c1-c1cccnc1)c1ccc(Cl)cc1,train,8,0,1,161313
pos,POS-C004542,CC(NC(=O)c1cnc(NC2CC2)s1)C1CCOC1,train,8,0,1,452541
pos,POS-C004543,CC(NC(=O)c1cnn(-c2ccccc2)n1)c1ccccn1,train,8,0,1,124696
pos,POS-C004544,CC(NC(=O)c1ncccc1Cl)C1CCCC1,train,8,0,1,46473
pos,POS-C004546,CC(NC(=S)NNC(=O)c1ccc(Cl)s1)c1ccccc1,train,5,0,1,60519
pos,POS-C004547,CC(NC(=S)Nc1ccc(F)cc1)c1ccccc1,train,8,0,1,457049
pos,POS-C004549,CC(NC1CC(=O)N(CCN2CCOCC2)C1)C1(C)CCCO1,train,8,0,1,471729
pos,POS-C004550,CC(NC1CCCC1)C(=O)O,train,8,0,1,501933
pos,POS-C004551,CC(NC1CCCC1c1cccc(C(F)(F)F)c1)c1nnnn1C1CC1,train,8,0,1,223710
pos,POS-C004553,CC(NCC(O)C(C)C)c1ccc2c(c1)OCCO2,train,8,0,1,113204
pos,POS-C004554,CC(NCC1(c2ccc(Cl)cc2)CCOCC1)c1nnnn1C,train,5,0,1,147791
pos,POS-C004555,CC(NCC1CCCCC1NS(C)(=O)=O)C1CCCC1,train,8,0,1,115341
pos,POS-C004559,CC(NCc1ccc(-c2ccc(F)cc2)o1)C(O)c1ccccc1,train,5,0,1,282010
pos,POS-C004561,CC(NCc1ccc2cn[nH]c2c1)c1ccccc1F,train,8,0,1,126403
pos,POS-C004562,CC(NCc1nc(=O)c2sccc2[nH]1)c1ccccc1,train,5,0,1,90993
pos,POS-C004563,CC(NS(=O)(=O)c1cc2c3c(c1)CC(=O)N3CCC2)c1nnc2ccccn12,train,5,0,1,250366
pos,POS-C004564,CC(NS(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1)C(=O)NC(C)(C)C,train,5,0,1,106928
pos,POS-C004565,CC(NS(=O)(=O)c1ccc2c(cnn2C(C)C)c1)C(=O)O,train,5,0,1,47173
pos,POS-C004566,CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1,train,8,0,1,492882
pos,POS-C004567,CC(NS(=O)(=O)c1cnc2c(cnn2C)c1)c1c(F)cccc1F,train,5,0,1,87317
pos,POS-C004569,CC(NS(C)(=O)=O)c1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2,train,8,0,1,242357
pos,POS-C004571,CC(Nc1ccc(Br)cc1)C(=O)N/N=C/c1c[nH]c2ccccc12,train,8,0,1,528311
pos,POS-C004572,CC(Nc1ccc(C(N)=O)nn1)C1CCOCC1,train,5,0,1,31569
pos,POS-C004573,CC(Nc1ccc2c(c1)CCCC(=O)N2)c1ncc(-c2ccc(Cl)cc2)o1,train,5,0,1,307788
pos,POS-C004574,CC(Nc1cccc(Oc2ccccc2)c1)C1(O)CCOCC1,train,8,0,1,535288
pos,POS-C004575,CC(Nc1nc(-c2cccnc2)nc2c1CCC2)c1cccc(S(N)(=O)=O)c1,train,8,0,1,285404
pos,POS-C004576,CC(Nc1nc(N2CCCC2)nc2ccccc12)c1ccccc1,train,7,0,1,287453
pos,POS-C004577,CC(Nc1nc(N2CCNCC2)nc2ccccc12)c1ccccc1,train,8,0,1,290068
pos,POS-C004579,CC(Nc1ncnc2ccsc12)C(=O)NC(C)(C)C,train,8,0,1,49489
pos,POS-C004580,CC(Nc1ncnc2nc[nH]c12)C(=O)NC(C)(C)C,train,7,0,1,31760
pos,POS-C004582,CC(O)(C(=O)C1CC1(CO)COC1OC(CO)C(O)C(O)C1O)C1C(O)CC2C3CC=C4CC(O)CC(O)C4(C)C3C(O)CC21C,train,5,0,1,413511
pos,POS-C004583,CC(O)(C(=O)O)c1ccccn1,train,5,0,1,439113
pos,POS-C004584,CC(O)(CC(=O)N1CCC(Oc2ccccn2)CC1)C1CC1,train,5,0,1,192464
pos,POS-C004585,CC(O)(CC(=O)NC1CCOC2(CCCCC2)C1)C1CC1,train,5,0,1,197639
pos,POS-C004586,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,train,8,0,1,499384
pos,POS-C004587,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,5,0,1,408783
pos,POS-C004589,CC(O)(CCc1ccccc1)C(=O)NC1CCCOc2ccccc21,train,8,0,1,320937
pos,POS-C004591,CC(O)(CCc1ccccc1)CNC(=O)CN1C(=O)CCC1=O,train,5,0,1,187214
pos,POS-C004592,CC(O)(CCc1ccccc1)CNC(=O)Nc1ccc2c(c1)OCO2,train,8,0,1,259323
pos,POS-C004595,CC(O)(CCc1ccccc1)CNC(=O)c1cccc2ccccc12,train,5,0,1,336921
pos,POS-C004596,CC(O)(CN1C(=O)C(C)(C)c2ccccc21)C(=O)O,train,5,0,1,70361
pos,POS-C004597,CC(O)(CN1C[C@H](O)C[C@H]1CO)c1ccc(Br)cc1F,train,4,0,1,454824
pos,POS-C004598,CC(O)(CN1Cc2ccccc2C1=O)C(=O)O,train,8,0,1,449661
pos,POS-C004599,CC(O)(CNC(=O)C1(c2cccs2)CCCC1)Cc1ccsc1,train,5,0,1,229746
pos,POS-C004600,CC(O)(CNC(=O)C1CCCN(C(=O)Cc2ccccc2)C1)c1ccc(F)cc1,train,5,0,1,356708
pos,POS-C004602,CC(O)(CNC(=O)CCCc1ccccc1)Cc1ccco1,train,5,0,1,531350
pos,POS-C004603,CC(O)(CNC(=O)COc1ccccc1F)Cc1ccsc1,train,5,0,1,134370
pos,POS-C004604,CC(O)(CNC(=O)Cc1c(F)cccc1Cl)Cc1ccsc1,train,5,0,1,129478
pos,POS-C004606,CC(O)(CNC(=O)NC1CCOCC1)c1ccc2c(c1)OCO2,train,5,0,1,148731
pos,POS-C004607,CC(O)(CNC(=O)NCCCc1ccccc1)Cc1ccsc1,train,8,0,1,531450
pos,POS-C004608,CC(O)(CNC(=O)NCc1ccc(Cl)cc1)Cc1ccsc1,train,5,0,1,136768
pos,POS-C004611,CC(O)(CNC(=O)c1cc2ccccc2o1)Cc1ccsc1,train,5,0,1,169563
pos,POS-C004612,CC(O)(CNC(=O)c1ccc(-n2ccnc2)nc1)C(=O)O,train,8,0,1,42456
pos,POS-C004613,CC(O)(CNC(=O)c1ccc2c(c1)OCO2)C(=O)O,train,5,0,1,26074
pos,POS-C004615,CC(O)(CNC(=O)c1csc2cncn12)C(F)(F)F,train,8,0,1,85
pos,POS-C004616,CC(O)(CNCc1cnc(C2CCCO2)s1)c1ccc(F)cc1,train,8,0,1,525412
pos,POS-C004617,CC(O)(CNc1nc2cnccc2s1)c1cc2ccccc2s1,train,8,0,1,162617
pos,POS-C004618,CC(O)(CNc1ncnc2cnccc12)Cc1ccsc1,train,8,0,1,457890
pos,POS-C004621,CC(O)(Cn1cc(C(F)(F)F)ccc1=O)C(=O)O,train,8,0,1,502655
pos,POS-C004622,CC(O)(Cn1ccc2sccc2c1=O)C(=O)O,train,8,0,1,12329
pos,POS-C004623,CC(O)(Cn1ccccc1=O)C(=O)O,train,8,0,1,440708
pos,POS-C004625,CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1,train,8,0,1,528953
pos,POS-C004626,CC(O)C(=O)N/N=C/c1cc2c(cc1Br)OCO2,train,5,0,1,447703
pos,POS-C004629,CC(O)C(=O)N1CCN(C(C)(CO)c2ccc(Br)cc2)CC1,train,5,0,1,520880
pos,POS-C004630,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,8,0,1,390122
pos,POS-C004632,CC(O)C(=O)NC(C)(CO)Cn1cnc2ccccc21,train,8,0,1,73639
pos,POS-C004633,CC(O)C(C)(C)NC(=O)Cc1cn2ccccc2n1,train,8,0,1,73397
pos,POS-C004634,CC(O)C(C)CCCCCC1C=CC(=O)O1,train,5,0,1,452896
pos,POS-C004635,CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,train,7,0,1,496582
pos,POS-C004636,CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)NCC(=O)O)OC1OC(CO)C(O)C(O)C1O,train,5,0,1,408102
pos,POS-C004637,CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O,train,8,0,1,414816
pos,POS-C004638,CC(O)C(N)C(=O)O,train,5,0,1,424889
pos,POS-C004639,CC(O)C(NC(=O)C1CCCC1)C(=O)NCC(O)c1ccccc1F,train,5,0,1,476738
pos,POS-C004642,CC(O)C(O)CCCCCCCCCCCCCCCCC(OC1OC(CO)C(O)C(O)C1O)C(C)O,train,8,0,1,401575
pos,POS-C004643,CC(O)C1CCN(C(=O)NC2CCCN(c3ccccc3F)C2)C1,train,8,0,1,234654
pos,POS-C004644,CC(O)CC1CCC(C(C)C(=O)O)O1,train,5,0,1,5947
pos,POS-C004645,CC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1,train,8,0,1,302225
pos,POS-C004646,CC(O)CC1CCCN1C(=O)C1CCN(c2ccccc2Cl)C1,train,8,0,1,232637
pos,POS-C004648,CC(O)CC1CCCN1c1nc2cc(Cl)ccn2c1C#N,train,8,0,1,95261
pos,POS-C004649,CC(O)CCC(O)CC1CCC(=O)O1,train,5,0,1,5962
pos,POS-C004650,CC(O)CCN(C)C(=O)c1cccc2c1OCCO2,train,8,0,1,74639
pos,POS-C004652,CC(O)CN(C)c1cc(Oc2ccccc2Br)ncn1,train,4,0,1,65055
pos,POS-C004653,CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,train,5,0,1,511913
pos,POS-C004654,CC(O)CN1CCN(C(=O)C(C)(O)c2ccccc2C(F)(F)F)CC1C,train,8,0,1,232754
pos,POS-C004656,CC(O)CNC(C)c1cccc(S(N)(=O)=O)c1,train,5,0,1,18467
pos,POS-C004657,CC(O)CNCc1ccc(Cl)c2cccnc12,train,8,0,1,42893
pos,POS-C004658,CC(O)CNS(=O)(=O)c1c[nH]c2ncccc12,train,5,0,1,3347
pos,POS-C004660,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,train,10,0,1,4622
pos,POS-C004664,CC(O)c1ccc(-c2ccc(CNCCN3CCOCC3)o2)cc1,train,5,0,1,268480
pos,POS-C004665,CC(O)c1ccc(-c2ccc(CNCc3ccccn3)o2)cc1,train,13,0,1,252202
pos,POS-C004667,CC(O)c1ccc(C2(CNC(=O)c3ccco3)CCCC2)s1,train,5,0,1,469843
pos,POS-C004668,CC(O)c1ccc(CNC(=O)N2CCC(c3ccccc3)C2)cc1,train,8,0,1,292227
pos,POS-C004669,CC(O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,train,5,0,1,110651
pos,POS-C004671,CC(O)c1cn(C2CN(C(=O)CCCC3CCCCC3)C2)nn1,train,8,0,1,197184
pos,POS-C004673,CC(O)c1ncc(C(=O)O)s1,train,5,0,1,430274
pos,POS-C004674,CC(O)c1nnc(N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)n1C,train,8,0,1,105622
pos,POS-C004675,CC(OC(=O)C(NC(=O)C(C)OC(=O)C(NC(=O)C(O)C(C)C)C(C)C)C(C)C)C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OCC(O)CO)C(C)C)C(C)C)C(C)C,train,5,0,1,419332
pos,POS-C004676,CC(OC(=O)C1CC(=O)N(c2nc(-c3ccc(Cl)cc3)cs2)C1)C(=O)c1ccccc1,train,8,0,1,348347
pos,POS-C004677,CC(OC(=O)CCN1C(=O)C2C3C=CC(C4CC34)C2C1=O)C(=O)c1cccc(Cl)c1,train,8,0,1,350567
pos,POS-C004678,CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C,train,5,0,1,154806
pos,POS-C004679,CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F,train,3,0,1,302614
pos,POS-C004680,CC(OC(=O)c1ccc2ccccc2n1)C(=O)c1ccccc1,train,8,0,1,532634
pos,POS-C004683,CC(OCCN1CCCC1)(c1ccc(F)cc1)c1ccc(F)cc1,train,8,0,1,288877
pos,POS-C004685,CC(Oc1c(Cl)cccc1Cl)C1=NCCN1,train,29,0,1,12428
pos,POS-C004689,CC(Oc1ccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1)C(=O)NN,train,8,0,1,344320
pos,POS-C004692,CC(Oc1ccc(Cl)cc1Br)C(=O)Nc1ccccc1C(=O)N1CCN(C)CC1,train,5,0,1,314928
pos,POS-C004693,CC(Oc1ccc(Cl)cc1Cl)C(=O)N/N=C1/CCCc2ccccc21,train,5,0,1,244648
pos,POS-C004694,CC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCCCC1,train,8,0,1,68013
pos,POS-C004696,CC(Oc1ccc(Cl)cc1Cl)C(=O)NC1CCCCCC1,train,5,0,1,144756
pos,POS-C004697,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCC1CCCO1,train,5,0,1,68039
pos,POS-C004698,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCCC1=CCCCC1,train,5,0,1,182061
pos,POS-C004699,CC(Oc1ccc(Cl)cc1Cl)C(=O)NCc1ccncc1,train,8,0,1,86745
pos,POS-C004700,CC(Oc1ccc(Cl)cc1Cl)C(=O)NN1CCOCC1,train,5,0,1,44829
pos,POS-C004701,CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1nnn(C)n1,train,5,0,1,11186
pos,POS-C004702,CC(Oc1ccc(F)cc1)C(=O)Nc1cc(N2CCOCC2)ncn1,train,8,0,1,175026
pos,POS-C004703,CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,401710
pos,POS-C004707,CC(Oc1ccc2c(c1)OCO2)C(=O)NCc1cccnc1-c1ccncc1,train,8,0,1,307341
pos,POS-C004708,CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,384188
pos,POS-C004710,CC(Oc1ccc2ncc(/C=C/C(=O)O)c(C3CC3)c2c1)c1c(Cl)cccc1C1CC1,train,5,0,1,384002
pos,POS-C004711,CC(Oc1cccc(C(C)(C)C)c1)C(=O)N(C)CCC(=O)O,train,5,0,1,195208
pos,POS-C004712,CC(Oc1cccc(Cl)c1)C(=O)N1CCn2cnnc2C1,train,5,0,1,63151
pos,POS-C004714,CC(Oc1cccc(Cl)c1)c1nc(-c2ccc(=O)[nH]c2)no1,train,5,0,1,83255
pos,POS-C004715,CC(Oc1cccc(Cl)c1)c1nc(-c2ccc3ncn(C)c3c2)no1,train,8,0,1,201555
pos,POS-C004716,CC(Oc1cccc(F)c1)C(=O)N1CCC(N2CCN(C(C)C)CC2)CC1,train,8,0,1,544038
pos,POS-C004718,CC(Oc1ccccc1)C(=O)N(Cc1ccoc1)Cc1cccs1,train,8,0,1,250767
pos,POS-C004719,CC(Oc1ccccc1)C(=O)N1C2CCC1CC(n1cccn1)C2,train,8,0,1,480510
pos,POS-C004721,CC(Oc1ccccc1)C(=O)N1CC(OCC2CCOC2)C1,train,5,0,1,192014
pos,POS-C004724,CC(Oc1ccccc1)C(=O)N1CCC(c2ccc3c(c2)OCO3)C1,train,8,0,1,285888
pos,POS-C004727,CC(Oc1ccccc1)C(=O)N1CCC(c2nnc(C(C)C)o2)CC1,train,8,0,1,267185
pos,POS-C004728,CC(Oc1ccccc1)C(=O)N1CCCC(c2nnc(C(F)(F)F)o2)C1,train,5,0,1,170820
pos,POS-C004730,CC(Oc1ccccc1)C(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1,train,7,0,1,315192
pos,POS-C004731,CC(Oc1ccccc1)C(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,train,5,0,1,548814
pos,POS-C004732,CC(Oc1ccccc1)C(=O)N1CCc2nc3ccccn3c(=O)c2C1,train,8,0,1,280312
pos,POS-C004735,CC(Oc1ccccc1)C(=O)NCC1(c2cccs2)CCOCC1,train,8,0,1,535479
pos,POS-C004736,CC(Oc1ccccc1)C(=O)NCC1(c2ccsc2)CCCC1,train,8,0,1,263337
pos,POS-C004739,CC(Oc1ccccc1)C(=O)NCCc1ccc(-c2cnn(C)c2)cc1,train,5,0,1,487481
pos,POS-C004740,CC(Oc1ccccc1)C(=O)NCCn1cc(-c2ccoc2)cn1,train,8,0,1,213884
pos,POS-C004741,CC(Oc1ccccc1)C(=O)NCCn1ccnc1-c1cnccn1,train,5,0,1,215072
pos,POS-C004742,CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O,train,8,0,1,487598
pos,POS-C004743,CC(Oc1ccccc1)C(=O)NCc1cc(-c2cccs2)on1,train,8,0,1,466700
pos,POS-C004744,CC(Oc1ccccc1)C(=O)NCc1cc(-c2ccncc2)nn1C,train,8,0,1,253985
pos,POS-C004745,CC(Oc1ccccc1)C(=O)NCc1ccc(-c2ccoc2)cc1,train,5,0,1,280957
pos,POS-C004746,CC(Oc1ccccc1)C(=O)NCc1ccc(-c2ccsc2)o1,train,5,0,1,208237
pos,POS-C004749,CC(Oc1ccccc1)C(=O)NCc1nccc(N2CCOCC2)n1,train,8,0,1,225966
pos,POS-C004751,CC(Oc1ccccc1)C(=O)NCc1nnnn1C1CCCCC1,train,8,0,1,191288
pos,POS-C004753,CC(Oc1ccccc1)C(=O)Nc1ccccc1Oc1ccccc1,train,5,0,1,307655
pos,POS-C004754,CC(Oc1ccccc1)C(=O)Nc1cnn(CC2CCCO2)c1,train,8,0,1,183212
pos,POS-C004755,CC(Oc1ccccc1)C(=O)Nc1ncc(Cl)cc1Cl,train,5,0,1,57068
pos,POS-C004757,CC(Oc1ccccc1)C(=O)Nc1nccnc1C1CC1,train,8,0,1,130826
pos,POS-C004758,CC(Oc1ccccc1)C(=O)Nc1nnc(CC(C)(C)C)s1,train,8,0,1,520073
pos,POS-C004759,CC(Oc1ccccc1)c1nn2c(C3CCCCC3)nnc2s1,train,8,0,1,181418
pos,POS-C004764,CC(Oc1ccccc1Cl)C(=O)Nc1ccc2onc(CN3CCOCC3)c2c1,train,8,0,1,312375
pos,POS-C004765,CC(Oc1ccccc1F)C(=O)N1CC(Cn2ccnc2)C1,train,13,0,1,134186
pos,POS-C004767,CC(Oc1ccccc1F)C(=O)NC1CN(c2ccccn2)C1,train,8,0,1,170977
pos,POS-C004769,CC(Oc1ccccc1F)C(=O)Nc1ccc(-c2nc(-c3ccccc3)no2)cc1,train,8,0,1,348131
pos,POS-C004770,CC(Oc1cccnc1)C(=O)O,train,8,0,1,439053
pos,POS-C004772,CC(SC(F)(F)F)C(=O)Nc1ncnn1-c1ncccn1,train,5,0,1,9018
pos,POS-C004773,CC(Sc1ccc(Cl)cc1)C(=O)NC(C)c1ccccc1,train,5,0,1,170477
pos,POS-C004775,CC(Sc1nc(=O)cc(-c2ccccc2)[nH]1)c1ccccc1,train,5,0,1,527908
pos,POS-C004777,CC(Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[nH]1)C(N)=O,train,4,0,1,57477
pos,POS-C004778,CC(Sc1nc2ccccc2[nH]1)C(=O)N/N=C/c1cc(Br)ccc1O,train,5,0,1,466025
pos,POS-C004779,CC(Sc1nnc(-c2ccco2)n1CCC(N)=O)C(=O)NC(=O)NC1CC1,train,8,0,1,144436
pos,POS-C004780,CC(Sc1nnnn1C)C(=O)n1c2ccccc2c2ccccc21,train,5,0,1,162836
pos,POS-C004782,CC(c1cc2ccccc2s1)N(O)C(N)=O,train,10,0,1,13163
pos,POS-C004783,CC(c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1,train,5,0,1,552920
pos,POS-C004784,CC(c1ccc(Cl)cc1)N(C)C(=O)C1CCc2n[nH]nc2C1,train,5,0,1,136905
pos,POS-C004787,CC(c1ccc(F)c(F)c1)n1cc(CNC(N)=O)nn1,train,5,0,1,25206
pos,POS-C004788,CC(c1ccc(S(C)(=O)=O)cc1)N(C)C(=O)NC1CCC1,train,5,0,1,110348
pos,POS-C004789,CC(c1cccc(C#N)c1)N(C)C(=O)CCc1[nH]nc2ccccc12,train,8,0,1,282912
pos,POS-C004790,CC(c1cccc(O)c1)N(C)C(=O)NC1CCCCCC1,train,8,0,1,195541
pos,POS-C004791,CC(c1cccc(O)c1)N(C)C(=O)c1cn(C(C)(C)C)nn1,train,5,0,1,148952
pos,POS-C004793,CC(c1ccccc1)C(NC(=O)c1csc(N2CCCCC2)n1)C(N)=O,train,8,0,1,265498
pos,POS-C004794,CC(c1ccccc1)N1CC(C(=O)O)CC1=O,train,8,0,1,44485
pos,POS-C004795,CC(c1ccccc1)N1CC(Cn2cc(Br)cn2)C1,train,8,0,1,98026
pos,POS-C004796,CC(c1ccccc1)N1CCC(COc2cc(C#N)ccn2)CC1,train,8,0,1,289336
pos,POS-C004798,CC(c1ccccc1)N1CCC(Oc2ncc(F)cn2)CC1,train,8,0,1,179244
pos,POS-C004801,CC(c1ccccc1)N1CCN(c2cc(N3CCCC3)ncn2)CC1,train,6,0,1,298069
pos,POS-C004802,CC(c1ccccc1)N1CCN(c2ccc(N(C)C)nn2)CC1,train,9,0,1,233495
pos,POS-C004803,CC(c1ccccc1)N1CCOC(C(=O)N2CCOCC2)C1,train,8,0,1,192607
pos,POS-C004804,CC(c1ccccc1)n1ccc(NC(=O)C2(C(=O)O)CC2)n1,train,5,0,1,130956
pos,POS-C004805,CC(c1ccccc1)n1ccc(NC(=O)c2n[nH]c3c2CCCC3)n1,train,8,0,1,256848
pos,POS-C004806,CC(c1ccccc1Cl)N1CCN(c2cc3nc[nH]c(=O)c3cc2[N+](=O)[O-])CC1,train,8,0,1,281528
pos,POS-C004808,CC(c1ccccn1)N(C)C(=O)NCC1CCOCC1,train,8,0,1,112299
pos,POS-C004809,CC(c1cccnc1)N(C)S(=O)(=O)N1CCCC1,train,8,0,1,32057
pos,POS-C004811,CC(c1ccncc1)N(C)C(=O)c1ccn(C(C)C)n1,train,8,0,1,514445
pos,POS-C004812,CC(c1cnccn1)c1nc(C(C)(C)c2ccccc2)no1,train,5,0,1,171919
pos,POS-C004813,CC(c1nc(-c2ccon2)no1)n1ccc(C(F)(F)F)n1,train,5,0,1,19963
pos,POS-C004814,CC(c1nc(C(C)(C)C)no1)N1C[C@@H](CN)[C@H](c2ccccc2)C1,train,8,0,1,271393
pos,POS-C004815,CC(c1nc(C2(c3cccc(C(F)(F)F)c3)CCCCC2)no1)S(C)(=O)=O,train,5,0,1,220381
pos,POS-C004816,CC(c1nc2ccccc2s1)N1CCN(CCC(=O)O)CC1,train,8,0,1,519902
pos,POS-C004817,CC(c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,train,16,0,2,120562
pos,POS-C004818,CC(c1nnnn1C1CCCCC1)N1CCOC(c2ccccc2)C1,train,5,0,1,270525
pos,POS-C004819,CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl,train,8,0,1,550839
pos,POS-C004820,CC/C(=C(/c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,train,5,0,1,550458
pos,POS-C004822,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,train,12,0,1,386980
pos,POS-C004823,CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,train,14,0,1,550451
pos,POS-C004825,CC/C(=C(\c1ccccc1)c1ccc(OCCNC)cc1)c1ccccc1,train,8,0,1,378505
pos,POS-C004826,CC/C(=N/NC(=O)C1CC1c1ccccc1)c1cccc(Cl)c1,train,8,0,1,248168
pos,POS-C004827,CC/C(=N/NC(=O)CCn1nnc2ccccc21)c1ccccc1,train,5,0,1,214863
pos,POS-C004828,CC/C(=N/NC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C)o1,train,8,0,1,533632
pos,POS-C004829,CC/C(=N/NC(=O)c1csc2c1CCCC2)c1ccc(C)o1,train,13,0,1,524450
pos,POS-C004830,CC/C(=N\NC(=O)Cc1cccn1C)c1ccc(OCC(N)=O)cc1,train,5,0,1,225961
pos,POS-C004831,CC/C(=N\NC(=O)c1cccnc1)c1ccc(Br)s1,train,5,0,1,37716
pos,POS-C004832,CC/C(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=N\NC(N)=S,train,5,0,1,486786
pos,POS-C004833,CC/C(Cc1ccccc1)=N\NC(=O)C(C)Nc1ccccc1OC,train,5,0,1,295051
pos,POS-C004834,CC/C(Cc1ccccc1)=N\NC(=O)Cn1nc2ccccc2n1,train,5,0,1,214858
pos,POS-C004837,CC/C=C/CC1=C(CCCCCCCC(=O)O)CCC1=O,train,8,0,1,237212
pos,POS-C004838,CC/C=C/c1c(OC)cc(=O)oc1C,train,9,0,1,448169
pos,POS-C004840,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,train,5,0,1,406951
pos,POS-C004841,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCNC(=O)c1cccnc1,train,8,0,1,400915
pos,POS-C004843,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1,train,8,0,1,382541
pos,POS-C004844,CC/C=C\CC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O,train,5,0,1,484895
pos,POS-C004846,CC1(C#N)CCC(N[C@H]2CCO[C@@H]2c2ccc(Cl)c(F)c2)CC1,train,8,0,1,223293
pos,POS-C004847,CC1(C(=O)N2CC(OC(F)F)C2)CCC(=O)NC1,train,5,0,1,17158
pos,POS-C004848,CC1(C(=O)N2CCC(CS(C)(=O)=O)CC2)COC1,train,5,0,1,450772
pos,POS-C004849,CC1(C(=O)N2CCC(c3cccc(Cl)c3)CC2)CCC(=O)NC1,train,8,0,1,226756
pos,POS-C004850,CC1(C(=O)N2CCN(c3ccccc3F)CC2)CCNC1,train,8,0,1,147972
pos,POS-C004851,CC1(C(=O)N2CCc3cc(F)c(C(=O)O)cc3C2)CCCOC1,train,5,0,1,179580
pos,POS-C004854,CC1(C(=O)NCc2ccc(F)cc2)CCCN(C(=O)NCCc2ccccc2)C1,train,8,0,1,357536
pos,POS-C004855,CC1(C(=O)NCc2ccc3c(c2)OCO3)CCN(C(=O)c2ccccc2C(F)(F)F)CC1,train,8,0,1,352029
pos,POS-C004856,CC1(C(=O)NCc2ccc3oc(N)nc3c2)CC2CCC1C2,train,5,0,1,182956
pos,POS-C004858,CC1(C(=O)Nc2ccccc2C(=O)O)Cc2ccccc2C(=O)O1,train,8,0,1,202769
pos,POS-C004859,CC1(C(=O)Nc2nc(-c3cccc(C(F)(F)F)c3)cs2)CCOCC1,train,8,0,1,166569
pos,POS-C004861,CC1(C(=O)O)CC(=O)N=C2C=CC=CN21,train,8,0,1,579
pos,POS-C004862,CC1(C(=O)O)CC(O)CN1,train,8,0,1,428673
pos,POS-C004863,CC1(C(=O)O)CCC(C(=O)N2CCc3ccccc32)C1(C)C,train,8,0,1,531319
pos,POS-C004864,CC1(C(=O)O)CCC(C(=O)NNC(=O)c2ccccc2Cl)C1(C)C,train,5,0,1,182146
pos,POS-C004865,CC1(C(=O)O)CCCCN1C(=O)c1ccccc1,train,8,0,1,70097
pos,POS-C004866,CC1(C(=O)O)CCCN(C(=O)C2CC=CCC2)C1,train,5,0,1,77551
pos,POS-C004869,CC1(C(=O)O)CCCN(C(=O)c2ccc(Cl)c3cccnc23)C1,train,5,0,1,166236
pos,POS-C004871,CC1(C(=O)O)CCCN1C(=O)c1ccccc1,train,8,0,1,44516
pos,POS-C004872,CC1(C(=O)O)CCCN1CC(=O)Nc1ccc(F)cc1Cl,train,8,0,1,65210
pos,POS-C004873,CC1(C(=O)O)CCCNC1,train,8,0,1,501206
pos,POS-C004874,CC1(C(=O)O)CCN(C(=O)C2CCC3(CC2)NC(=O)NC3=O)C1,train,5,0,1,108900
pos,POS-C004875,CC1(C(=O)O)CCN(C(=O)c2ccc(Cl)cc2F)C1,train,8,0,1,39473
pos,POS-C004878,CC1(C)C(=O)N(CC(=O)NCc2ccccc2Cl)c2ccccc21,train,8,0,1,248242
pos,POS-C004879,CC1(C)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21,train,5,0,1,246648
pos,POS-C004880,CC1(C)C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21,train,7,0,1,367933
pos,POS-C004881,CC1(C)C(=O)N([C@H]2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,train,8,0,1,497408
pos,POS-C004884,CC1(C)C(=O)NCCN1C(=O)C1CCCCN1S(=O)(=O)c1cccs1,train,5,0,1,151114
pos,POS-C004886,CC1(C)C(=O)NCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1,train,5,0,1,538378
pos,POS-C004887,CC1(C)C(=O)NCCN1Cc1ccsc1C(=O)O,train,5,0,1,29420
pos,POS-C004889,CC1(C)C(=O)Nc2cc(C(=O)NCc3ccccc3)ccc21,train,5,0,1,209876
pos,POS-C004890,CC1(C)C(=O)Nc2ccc(C(=O)N3CCC(S(C)(=O)=O)C3)cc21,train,5,0,1,142934
pos,POS-C004891,CC1(C)C(=O)Nc2ccc(C(=O)NC3CCC(O)CC3)cc21,train,5,0,1,186700
pos,POS-C004892,CC1(C)C(=O)Nc2ccc(C(=O)Nc3ccc(-n4cnnc4)cc3)cc21,train,5,0,1,244006
pos,POS-C004894,CC1(C)C(C(=O)NCC2CCN(S(C)(=O)=O)C2)C1(C)C,train,8,0,1,511832
pos,POS-C004895,CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,train,3,0,1,553202
pos,POS-C004896,CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccnc(C(=O)O)c1,train,8,0,1,509731
pos,POS-C004898,CC1(C)C2CCC1(CS(=O)(=O)N1CCN(c3cc(Cl)ccc3Cl)CC1)C(=O)C2,train,5,0,1,484434
pos,POS-C004899,CC1(C)C2CCC1(CS(=O)(=O)N1CCc3ccccc31)C(=O)C2,train,5,0,1,229779
pos,POS-C004902,CC1(C)C2CC[C@]3(C)C(C(=O)C=C4[C@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@]43C)[C@@]2(C)CC[C@@H]1O,train,4,0,1,407370
pos,POS-C004904,CC1(C)C2OCCCC2C1(N)C(=O)N[C@H]1c2ccccc2C[C@H]1O,train,8,0,1,268351
pos,POS-C004905,CC1(C)C=CN2C(=O)C3=CCCN3C(=O)[C@@H]2C[C@@]12Nc1ccccc1C2=O,train,8,0,1,311242
pos,POS-C004906,CC1(C)C=Cc2c(cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)O1,train,2,0,1,275942
pos,POS-C004907,CC1(C)C=Cc2c(ccc(-c3coc4cc(O)ccc4c3=O)c2O)O1,train,8,0,1,275963
pos,POS-C004908,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(O)cc3)c2O)O1,train,8,0,1,278810
pos,POS-C004909,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccccc3)c2O)O1,train,8,0,1,278751
pos,POS-C004910,CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3cccs3)c2O)O1,train,5,0,1,472291
pos,POS-C004912,CC1(C)C=Cc2c(ccc3c2N=C2C(C)(C)[C@@H]4C[C@]56CCCN5C(=O)[C@@]4(C[C@]23O)NC6=O)O1,train,8,0,1,386805
pos,POS-C004913,CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C3(O)CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1,train,5,0,1,386841
pos,POS-C004914,CC1(C)C=Cc2cc(-c3coc4cc(O)ccc4c3=O)ccc2O1,train,7,0,1,275909
pos,POS-C004915,CC1(C)C=Cc2cc(CCn3c4ccccc4c4ccccc43)cc(C=O)c2O1,train,5,0,1,383943
pos,POS-C004916,CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1,train,8,0,1,58420
pos,POS-C004917,CC1(C)CC(=NNC(=O)c2cc(C(C)(C)C)[nH]n2)CC(C)(C)N1,train,10,0,2,197551
pos,POS-C004918,CC1(C)CC(=O)C(C(=S)Nc2ccccc2)=C(NC2CC(C)(C)NC(C)(C)C2)C1,train,8,0,1,372350
pos,POS-C004919,CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1,train,8,0,1,356525
pos,POS-C004920,CC1(C)CC(=O)C/C(=N\NC(=O)c2sc3ccccc3c2Cl)C1,train,5,0,1,166196
pos,POS-C004922,CC1(C)CC(=O)C2=C(C1)NC(=O)NC2c1ccccc1Cl,train,8,0,1,129542
pos,POS-C004923,CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2Cc1ccccc1,train,8,0,1,369850
pos,POS-C004924,CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=S)[nH]c(=O)c1C2c1ccc(Cl)cc1Cl,train,5,0,1,242498
pos,POS-C004927,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1cc2ccccc2[nH]c1=O,train,5,0,1,551024
pos,POS-C004928,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)cc1O,train,8,0,1,356551
pos,POS-C004929,CC1(C)CC(=O)C=C(N(Cc2ccccc2)c2ccccc2)C1,train,8,0,1,316378
pos,POS-C004930,CC1(C)CC(=O)C=C(NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,train,5,0,1,546389
pos,POS-C004932,CC1(C)CC(=O)C=C(Nc2ccc3c(c2)Cc2ccccc2-3)C1,train,5,0,1,541881
pos,POS-C004934,CC1(C)CC(=O)CC(C)(C)N1,train,5,0,1,443255
pos,POS-C004935,CC1(C)CC(=O)NCCN1Cc1ncc(C2CC2)o1,train,8,0,1,76732
pos,POS-C004936,CC1(C)CC(=O)c2c(O)cc(=O)n(-c3ccc(F)cc3)c2C1,train,11,0,2,164431
pos,POS-C004937,CC1(C)CC(=O)c2c(O)cc(OCC(=O)NCC(c3ccccc3)c3ccccc3)cc2O1,train,8,0,1,392107
pos,POS-C004938,CC1(C)CC(=O)c2c(O)cc(OCC(=O)Nc3cccc4ncccc34)cc2O1,train,8,0,1,331737
pos,POS-C004939,CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1,train,11,0,2,538070
pos,POS-C004940,CC1(C)CC(=O)c2c(oc3ccc(NS(=O)(=O)c4cccc5cccnc45)cc23)C1,train,8,0,1,349252
pos,POS-C004941,CC1(C)CC(=O)c2sc(NC(=O)c3c(F)cccc3F)nc2C1,train,5,0,1,120349
pos,POS-C004942,CC1(C)CC(C(=O)NC(CCN2C3CCC2CC2(C3)CN(C3CC3)C(=O)CO2)c2ccccc2)C1,train,8,0,1,404230
pos,POS-C004943,CC1(C)CC(C(=O)NCc2coc3ccccc23)C1,train,5,0,1,518929
pos,POS-C004944,CC1(C)CC(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)O)C1,train,5,0,1,50229
pos,POS-C004945,CC1(C)CC(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1,train,5,0,1,106275
pos,POS-C004946,CC1(C)CC(NC(=O)C(=O)Nc2ccc(Br)cc2)CC(C)(C)N1,train,5,0,1,192106
pos,POS-C004947,CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1,train,8,0,1,192133
pos,POS-C004950,CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1,train,13,0,1,536945
pos,POS-C004952,CC1(C)CC(NC(=O)CCc2nc(-c3cccs3)no2)c2ccc(F)cc2O1,train,5,0,1,538309
pos,POS-C004956,CC1(C)CC(NC(=O)N2CCC(c3ccc(O)cc3)CC2)CCO1,train,5,0,1,271239
pos,POS-C004957,CC1(C)CC(NC(=O)N2CCN(C(=O)C(C)(C)C)CC2)CCO1,train,5,0,1,471737
pos,POS-C004958,CC1(C)CC(NC(=O)NC2(C)CCCOC2)CC(C)(C)N1,train,8,0,1,155361
pos,POS-C004960,CC1(C)CC(NC(=O)NC2CCOC(C3CC3)C2)c2ccccc21,train,8,0,1,540479
pos,POS-C004961,CC1(C)CC(NC(=O)NCC(=O)N2CCCCC2)CC(C)(C)N1,train,5,0,1,197878
pos,POS-C004962,CC1(C)CC(NC(=O)NCC2(c3ccc(F)cc3)CC2)CCO1,train,8,0,1,531517
pos,POS-C004963,CC1(C)CC(NC(=O)NCCc2ccc(Cl)s2)CCO1,train,5,0,1,76415
pos,POS-C004964,CC1(C)CC(NC(=O)NCc2cccc(F)c2)CC(C)(C)N1,train,8,0,1,195394
pos,POS-C004966,CC1(C)CC(NC(=O)Nc2ccn(CC(F)(F)F)n2)CCO1,train,8,0,1,452496
pos,POS-C004967,CC1(C)CC(NC(=O)Nc2cnn(CC(F)(F)F)c2)CCO1,train,5,0,1,452504
pos,POS-C004969,CC1(C)CC(NC(=O)c2cc(-c3ccccc3O)n[nH]2)CO1,train,5,0,1,138447
pos,POS-C004970,CC1(C)CC(NC(=O)c2cc[nH]c(=O)c2)c2ccccc2O1,train,8,0,1,171538
pos,POS-C004971,CC1(C)CC(NC(=O)c2cccc(Br)c2)CC(C)(C)N1,train,8,0,1,150087
pos,POS-C004972,CC1(C)CC(NC(=O)c2ccnc3ccncc23)CCS1(=O)=O,train,5,0,1,138788
pos,POS-C004974,CC1(C)CC(NC(=O)c2cnn3cccnc23)CCO1,train,5,0,1,72033
pos,POS-C004976,CC1(C)CC(NCc2nc(C(F)(F)F)n3c2CCCC3)CCO1,train,8,0,1,152323
pos,POS-C004977,CC1(C)CC(NS(=O)(=O)c2cccc3ccccc23)CC(C)(C)N1,train,8,0,1,268307
pos,POS-C004978,CC1(C)CC(NS(=O)(=O)c2ccccc2F)CC(C)(C)N1,train,8,0,1,112115
pos,POS-C004981,CC1(C)CC(c2cccc(N3CCOCC3)c2)Nc2ccc(C(=O)NS(=O)(=O)C3CC3)cc21,train,15,0,2,380728
pos,POS-C004982,CC1(C)CC(c2nc(-c3ncn[nH]3)no2)c2ccccc2O1,train,8,0,1,512966
pos,POS-C004983,CC1(C)CC1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1,train,8,0,1,230405
pos,POS-C004986,CC1(C)CC1C(=O)N1CCC(c2nccc(C3CCOCC3)n2)CC1,train,8,0,1,300088
pos,POS-C004988,CC1(C)CC1C(=O)NCC1(N2CCCCC2)CCOCC1,train,8,0,1,197657
pos,POS-C004990,CC1(C)CC1C(=O)NCc1nc2c(s1)CCCC2,train,8,0,1,75640
pos,POS-C004992,CC1(C)CC2(CC(c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1,train,8,0,1,212455
pos,POS-C004993,CC1(C)CC2C(C1)C(C)(O)C13CC1(COC3=O)C2O,train,5,0,1,111833
pos,POS-C004994,CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O,train,4,0,1,426786
pos,POS-C004995,CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,train,16,0,1,521090
pos,POS-C004997,CC1(C)CCC(=O)c2c1n(Cc1ccccc1)c1ccccc21,train,8,0,1,541948
pos,POS-C004998,CC1(C)CCC(C(=O)N2CCN(c3nc4ccccc4o3)CC2)O1,train,8,0,1,228073
pos,POS-C004999,CC1(C)CCC(C(=O)NC2(c3ncccn3)CCC2)C1,train,8,0,1,150301
pos,POS-C005000,CC1(C)CCC(C(=O)NCCc2nnc(-c3ccccc3)o2)CC1,train,8,0,1,266776
pos,POS-C005001,CC1(C)CCC(C)(C)N(C(=O)COC2CCNCC2)C1,train,8,0,1,465405
pos,POS-C005002,CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,train,10,0,1,340310
pos,POS-C005004,CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,train,13,0,1,340315
pos,POS-C005005,CC1(C)CCC(C)(CC(=O)O)N1,train,8,0,1,443330
pos,POS-C005006,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,train,13,0,1,422438
pos,POS-C005007,CC1(C)CCC(CN2CCNCC2)=C(c2ccc(Cl)cc2)C1,train,16,0,1,269819
pos,POS-C005012,CC1(C)CCC(NC(=O)N2CCN(c3ncccn3)CC2)C1,train,5,0,1,153702
pos,POS-C005013,CC1(C)CCC(NC(=O)N2CCNC(=O)C2)c2ccccc21,train,5,0,1,470278
pos,POS-C005014,CC1(C)CCC(NC(=O)NCc2nccs2)c2ccccc21,train,5,0,1,184067
pos,POS-C005015,CC1(C)CCC(NC(=O)c2cc3c(F)cc(F)cc3[nH]2)CC1,train,5,0,1,178820
pos,POS-C005016,CC1(C)CCC(NC(=O)c2ccc3cncn3c2)CC1,train,7,0,1,145294
pos,POS-C005017,CC1(C)CCC(NC(=O)c2ccnn2C2CCCC2)(C(N)=O)CC1,train,8,0,1,532052
pos,POS-C005019,CC1(C)CCC(c2nc(-c3ccc(Br)cn3)no2)O1,train,8,0,1,40943
pos,POS-C005020,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,5,0,1,425931
pos,POS-C005022,CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,8,0,1,500073
pos,POS-C005024,CC1(C)CCCC2(C)OC(=O)C=C12,train,5,0,1,17743
pos,POS-C005025,CC1(C)CCCCC1CC(=O)NS(=O)(=O)c1ccc2n[nH]nc2c1,train,5,0,1,149520
pos,POS-C005026,CC1(C)CCCCC1NCc1csc(-c2cccc(C(=O)O)c2)n1,train,5,0,1,535537
pos,POS-C005028,CC1(C)CCCN(C(=O)NCCNc2nccc(C(F)(F)F)n2)CC1,train,8,0,1,152343
pos,POS-C005029,CC1(C)CCCN(S(=O)(=O)c2cnc(C3OCCO3)s2)CC1,train,8,0,1,77921
pos,POS-C005030,CC1(C)CCCN1C(=O)NCc1cccc(C(=O)O)c1,train,5,0,1,105827
pos,POS-C005034,CC1(C)CCC[C@@]2(C)OC(=O)C=C12,train,8,0,1,17751
pos,POS-C005035,CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4[C@H](O)C[C@]23C)O1,train,10,0,1,407896
pos,POS-C005036,CC1(C)CCN(C(=O)CCc2nc(-c3ccncc3)no2)CC1,train,6,0,1,187761
pos,POS-C005037,CC1(C)CCN(CCOc2ccc3[nH]ccc3c2)c2ccc(-c3cccnc3)cc21,train,5,0,1,385778
pos,POS-C005038,CC1(C)CCN(Cc2nc(-c3ccncn3)no2)CC1,train,8,0,1,73984
pos,POS-C005039,CC1(C)CCN(S(=O)(=O)N2CCOC(C)(C)C2)C(C(=O)O)C1,train,5,0,1,511887
pos,POS-C005040,CC1(C)CCNC(C(=O)O)C1,train,8,0,1,502009
pos,POS-C005041,CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CCC(O[C@@H]6OC[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)C5CC[C@]43C)[C@@H]2C1,train,8,0,1,420250
pos,POS-C005042,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,8,0,1,423911
pos,POS-C005043,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](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)C5CC[C@]43C)[C@@H]2C1,train,8,0,1,421241
pos,POS-C005044,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,8,0,1,556169
pos,POS-C005046,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,4,0,1,425564
pos,POS-C005047,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,8,0,1,407661
pos,POS-C005048,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,train,8,0,1,416678
pos,POS-C005050,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,8,0,1,423831
pos,POS-C005051,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](CO)[C@@H](O)[C@H](O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[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)[C@@H]5CC[C@]43C)[C@@H]2C1,train,5,0,1,557313
pos,POS-C005052,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](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]6OC[C@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,train,5,0,1,556586
pos,POS-C005053,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@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C5CC[C@]43C)[C@@H]2C1,train,4,0,1,428096
pos,POS-C005056,CC1(C)CC[C@]2(C(=O)n3cnc(-c4ccccn4)c3)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,5,0,1,418865
pos,POS-C005058,CC1(C)CC[C@]2(CO[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]6O[C@H](CO[C@@H]7O[C@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[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,train,4,0,1,425757
pos,POS-C005060,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)CC2=O)[C@@H]3C1,train,8,0,1,500094
pos,POS-C005061,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2O)[C@@H]3C1,train,8,0,1,425626
pos,POS-C005063,CC1(C)CCc2[nH]c(=O)c(C(=O)NCc3ccc(N4CCCC4)nc3)cc2C1,train,5,0,1,343278
pos,POS-C005064,CC1(C)CCc2[nH]c(=O)c(C(=O)O)cc2C1,train,7,0,1,28292
pos,POS-C005065,CC1(C)CCc2c(cc3occ(-c4ccc(O)cc4)c(=O)c3c2O)O1,train,8,0,1,278873
pos,POS-C005066,CC1(C)CCc2c(ccc3ccc(=O)oc23)O1,train,5,0,1,62416
pos,POS-C005069,CC1(C)CCc2cc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc2O1,train,5,0,1,340402
pos,POS-C005071,CC1(C)CN(C(=O)C2CCc3nncn3C2)c2cccc(Cl)c21,train,8,0,1,468419
pos,POS-C005072,CC1(C)CN(C(=O)COCC(=O)N2CC(C)(C)[C@H]3COC[C@H]32)[C@H]2COC[C@H]21,train,8,0,1,485179
pos,POS-C005073,CC1(C)CN(C(=O)Cc2ccc(-n3cnnn3)cc2)C[C@]2(C[C@@H]3CC[C@H]2C3)O1,train,5,0,1,543567
pos,POS-C005075,CC1(C)CN(C(=O)NCC2=CCCCC2)CCC1O,train,8,0,1,515257
pos,POS-C005077,CC1(C)CN(C(=O)NCc2nc(C3CC3)no2)C1c1ccccc1,train,8,0,1,225311
pos,POS-C005078,CC1(C)CN(C(=O)NCc2ncc(Br)cn2)CCC1O,train,5,0,1,49828
pos,POS-C005079,CC1(C)CN(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccccc1,train,8,0,1,255792
pos,POS-C005080,CC1(C)CN(C(=O)OC(C)(C)C)CCN1,train,5,0,1,504775
pos,POS-C005081,CC1(C)CN(C(=O)[C@H]2CCC(=O)N2)CC(C(F)(F)F)O1,train,5,0,1,30165
pos,POS-C005085,CC1(C)CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CC(C(F)(F)F)O1,train,5,0,1,63619
pos,POS-C005086,CC1(C)CN(CCNC(=O)C2CC(=O)Nc3cc(F)ccc32)CCO1,train,8,0,1,230427
pos,POS-C005087,CC1(C)CN(CCNc2nc(C(F)(F)F)ns2)CCO1,train,8,0,1,17892
pos,POS-C005088,CC1(C)CN(c2ccccc2)C(=O)C1OC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,train,8,0,1,401924
pos,POS-C005095,CC1(C)COC(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,2,0,1,450758
pos,POS-C005096,CC1(C)COC(C(C)(C)c2ccc(Br)cc2)=N1,train,8,0,1,510486
pos,POS-C005097,CC1(C)COCCN1C(=O)CCn1c(=O)oc2cc(Cl)ccc21,train,5,0,1,136808
pos,POS-C005098,CC1(C)COCCN1C(=O)c1csc(-c2cnn(-c3ccccc3)c2)n1,train,8,0,1,254082
pos,POS-C005099,CC1(C)COCCN1CC(=O)Nc1ccc2c(c1)CCC2,train,8,0,1,470943
pos,POS-C005100,CC1(C)COCCN1CCNC(=O)N1CCS(=O)(=O)CC1,train,10,0,1,53827
pos,POS-C005101,CC1(C)COc2c(C(=O)N3CCC4(CC3)CNC(=O)C4)cccc21,train,8,0,1,264014
pos,POS-C005102,CC1(C)COc2cc(NC(=O)c3cccc(Cl)c3)ccc2NC1=O,train,8,0,1,205698
pos,POS-C005103,CC1(C)COc2ccc(C(=O)NCc3ccn[nH]3)cc21,train,8,0,1,96179
pos,POS-C005104,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,8,0,1,424107
pos,POS-C005105,CC1(C)C[C@@H]1C(=O)N/C(=C\CCCCSC[C@H](N)C(=O)O)C(=O)O,train,16,0,1,154211
pos,POS-C005108,CC1(C)C[C@@H]1C(=O)Nc1cccn(CC(F)(F)F)c1=O,train,5,0,1,43135
pos,POS-C005109,CC1(C)C[C@H](N)CN(C(=O)OCc2ccccc2)C1,train,8,0,1,110178
pos,POS-C005110,CC1(C)C[C@H]2C3=CCC4[C@@]5(C)CC[C@H](OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)[C@](C)(CO)C5CC[C@@]4(C)C3(C)CC[C@@]2(C)[C@H](OC2OCC(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)[C@@H]1O,train,8,0,1,425718
pos,POS-C005111,CC1(C)C[C@H]2C3=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@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)C5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O[C@@H]2OC[C@H](O)[C@H](OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H]1O,train,4,0,1,426790
pos,POS-C005112,CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)C[C@H](O)[C@@]2(CO)[C@@H](O)[C@@H]1O,train,8,0,1,407774
pos,POS-C005113,CC1(C)C[C@H]2CN(C(=O)Cc3cc(=O)[nH]c(=O)[nH]3)C[C@H]21,train,5,0,1,73657
pos,POS-C005117,CC1(C)Cc2c(sc(NC(=O)c3ccn[nH]3)c2C(N)=O)C(C)(C)O1,train,5,0,1,143934
pos,POS-C005118,CC1(C)Cc2c(sc3nc(-c4ccccc4)n(N)c(=O)c23)CO1,train,8,0,1,167478
pos,POS-C005119,CC1(C)Cc2cc(S(=O)(=O)NCc3nnc(C(C)(C)C)s3)ccc2O1,train,8,0,1,190507
pos,POS-C005120,CC1(C)Cc2cccc(OCC(=O)N3CCC4CN(c5ccccn5)CC43)c2O1,train,8,0,1,547557
pos,POS-C005123,CC1(C)Cc2cccc(S(=O)(=O)N3CC(OC(F)F)C3)c2O1,train,8,0,1,68192
pos,POS-C005125,CC1(C)Cc2nc3nc(S)n(-c4ccccc4)c(=O)c3cc2CO1,train,10,0,2,207127
pos,POS-C005126,CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,train,8,0,1,448002
pos,POS-C005127,CC1(C)NC(=O)N(CCCN2CCCc3cc(F)cc(F)c32)C1=O,train,7,0,1,182391
pos,POS-C005128,CC1(C)NC(=O)c2ccccc2N1,train,5,0,1,2599
pos,POS-C005129,CC1(C)NC2N(C1=O)c1ccccc1C2(O)CC(C(=O)O)n1cnc2ccccc2c1=O,train,13,0,1,351391
pos,POS-C005130,CC1(C)Nc2ccccc2C(=O)N1c1cccc(C(F)(F)F)c1,train,5,0,1,161687
pos,POS-C005131,CC1(C)Nc2ccccc2N(CCC(=O)N2CCOCC2)C1=O,train,16,0,1,190188
pos,POS-C005132,CC1(C)OB(O)c2cc(NC(=O)c3ccc(-n4cccn4)cc3Cl)ccc21,train,5,0,1,242334
pos,POS-C005134,CC1(C)OC(C(=O)NCc2ccccc2)C(C(=O)NCc2ccccc2)O1,train,8,0,1,317749
pos,POS-C005136,CC1(C)OC1COc1c2occc2cc2ccc(=O)oc12,train,8,0,1,122142
pos,POS-C005138,CC1(C)OC2OC(C(=O)NNC(=O)COc3ccc(Cl)cc3Cl)C3OC(C)(C)OC3C2O1,train,5,0,1,291544
pos,POS-C005139,CC1(C)OCC2CC21C(=O)N1CC(OC(F)F)C1,train,8,0,1,30152
pos,POS-C005140,CC1(C)OCC2CC21NC(=O)c1cnn2ccc(N)cc12,train,5,0,1,100101
pos,POS-C005143,CC1(C)OCCC1NC(=O)c1ccc(C(=O)O)cc1,train,5,0,1,70283
pos,POS-C005144,CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1,train,16,0,1,382756
pos,POS-C005145,CC1(C)O[C@@H]1COc1c2occc2cc2ccc(=O)oc12,train,8,0,1,122055
pos,POS-C005146,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,train,13,0,1,370962
pos,POS-C005147,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,train,8,0,1,371507
pos,POS-C005148,CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1,train,2,0,1,549762
pos,POS-C005149,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,train,10,0,1,370087
pos,POS-C005150,CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,train,8,0,1,371004
pos,POS-C005151,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ccc(N)nc1=O,train,5,0,1,506130
pos,POS-C005152,CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1cnc2c(=O)nc[nH]c21,train,5,0,1,46164
pos,POS-C005154,CC1(C)O[C@H]2[C@H](n3ccc4c(Cl)ncnc43)O[C@H](CO)[C@@]2(C)O1,train,10,0,2,513823
pos,POS-C005155,CC1(C)Oc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)c([N+](=O)[O-])cc2-c2c1cnn2-c1ccc(C(=O)O)cc1,train,5,0,1,408555
pos,POS-C005158,CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCCC2=O)[C@@H]1O,train,5,0,1,134901
pos,POS-C005159,CC1(C)Oc2ccc(C[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)O)cc2O1,train,5,0,1,391551
pos,POS-C005160,CC1(C)Oc2ccc(NC(=O)C(=O)N3CCN(c4ccc(F)cc4)CC3)cc2O1,train,5,0,1,312784
pos,POS-C005161,CC1(C)Oc2ccc3ccc(=O)oc3c2C(O)C1O,train,5,0,1,62478
pos,POS-C005162,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,train,7,0,1,549349
pos,POS-C005163,CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CC(=O)O)CC2)cc1,train,8,0,1,341205
pos,POS-C005164,CC1(C)SC(CN2C(=O)c3ccccc3C2=O)NC1C(=O)O,train,8,0,1,93852
pos,POS-C005165,CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O,train,5,0,1,139577
pos,POS-C005167,CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)[C@H]1C(=O)NO,train,5,0,1,525939
pos,POS-C005168,CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)[C@H]1C(=O)NO,train,5,0,1,221767
pos,POS-C005169,CC1(C)SC[C@H](C(=O)O)NC1=O,train,5,0,1,431606
pos,POS-C005172,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,5,0,1,135314
pos,POS-C005173,CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,train,5,0,1,135150
pos,POS-C005174,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,train,25,0,1,139567
pos,POS-C005175,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,train,26,0,1,139316
pos,POS-C005176,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,13,0,1,495224
pos,POS-C005179,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,13,0,1,290834
pos,POS-C005180,CC1(C)[C@@H](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,6,0,1,407341
pos,POS-C005181,CC1(C)[C@@H](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,4,0,1,407349
pos,POS-C005182,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,12,0,1,414518
pos,POS-C005183,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,8,0,1,416250
pos,POS-C005184,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,8,0,1,420901
pos,POS-C005185,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,30,0,1,420826
pos,POS-C005187,CC1(C)c2cc(Cl)ccc2N(CCc2nn[nH]n2)c2ccc(Cl)cc21,train,5,0,1,205560
pos,POS-C005188,CC1(C)c2ccccc2CCN1C(=O)C1CCS(=O)(=O)CC1,train,5,0,1,191831
pos,POS-C005189,CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(Cl)cc3)n2CCN1C(=O)CN,train,5,0,1,335273
pos,POS-C005190,CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN,train,5,0,1,335609
pos,POS-C005191,CC1(C2(C(=O)NCc3ccccc3)CC2)OCCO1,train,8,0,1,104721
pos,POS-C005192,CC1(C2CC2)CCN(C(=O)C(=O)Nc2ccc(N3CC4CCC3C4)cc2)CC1,train,8,0,1,359563
pos,POS-C005193,CC1(C2CCCN(C(=O)Cn3nc(C(F)(F)F)c4c3CCC4)C2)OCCO1,train,8,0,1,230364
pos,POS-C005194,CC1(C=O)CCC23COC4(CCC5C6(C)CCC(OC7OCC(OC8OC(CO)C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C4(C)CC2O)C3C1,train,5,0,1,425596
pos,POS-C005196,CC1(CC(=O)Nc2ccccc2)Nc2ccccc2C(=O)N1c1ccccc1,train,5,0,1,491747
pos,POS-C005197,CC1(CCC(=O)O)CCC(=O)N1,train,8,0,1,501809
pos,POS-C005198,CC1(CCCNC(=O)NCCCC[C@H](N)C(=O)O)N=N1,train,13,0,1,33889
pos,POS-C005202,CC1(CNC(=O)N2CC(=O)NC3CCCCC32)Cc2ccccc2C1,train,8,0,1,297869
pos,POS-C005203,CC1(CNC(=O)N2CCN(c3ncccc3F)CC2)CCOC1,train,8,0,1,150264
pos,POS-C005204,CC1(CNC(=O)NCC2OCCc3ccccc32)CCOCC1,train,5,0,1,477106
pos,POS-C005207,CC1(CNC(=O)c2ccc(CN3CCCCC3=O)cc2)OCCc2sccc21,train,8,0,1,340883
pos,POS-C005208,CC1(CNC(=O)c2cccc(C(F)(F)F)c2)CCOCC1,train,10,0,1,513868
pos,POS-C005209,CC1(CNC(=O)c2cccc(S(=O)(=O)Cc3ccccc3)c2)CCOC1C1CC1,train,10,0,1,357308
pos,POS-C005210,CC1(CNC(=O)c2cnc(-c3ccccc3)[nH]2)COC1,train,8,0,1,96247
pos,POS-C005211,CC1(CNC(=O)c2cnn(C3CCCNC3)c2)CC1,train,8,0,1,77989
pos,POS-C005212,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,8,0,1,420946
pos,POS-C005213,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,train,5,0,1,498293
pos,POS-C005214,CC1(CO)CCCN(C(=O)c2ccc(OC3CCOCC3)cc2)C1,train,8,0,1,270944
pos,POS-C005215,CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1,train,8,0,1,386893
pos,POS-C005216,CC1(Cn2cc(C(=O)NC3(c4ccc(Cl)cc4)CCC3)nn2)COC1,train,5,0,1,220205
pos,POS-C005217,CC1(Cn2cc(C(=O)NC3COC3)nn2)COC1,train,5,0,1,17618
pos,POS-C005218,CC1(Cn2cc(CNC3CCCCC3)nn2)COC1,train,9,0,1,79222
pos,POS-C005219,CC1(N)CCCCC1C(=O)NCc1ccc(Oc2cccnc2)c(F)c1,train,8,0,1,291981
pos,POS-C005220,CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1,train,5,0,1,335651
pos,POS-C005221,CC1(N)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1,train,10,0,1,136583
pos,POS-C005225,CC1(NC(=O)Cc2cnn(-c3ccccc3)c2)CCOCC1,train,8,0,1,183082
pos,POS-C005226,CC1(NC(=O)NCc2ccc(-n3ccnc3)c(F)c2)CCOC1,train,8,0,1,462937
pos,POS-C005227,CC1(NC(=O)Nc2ccn3ccnc3c2)CCCOC1,train,8,0,1,72059
pos,POS-C005230,CC1(NC(=O)c2ccc(C(=O)NC3CC3)cc2)CCCOC1,train,5,0,1,186695
pos,POS-C005237,CC1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=O)C1,train,5,0,1,239706
pos,POS-C005238,CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)C1,train,5,0,1,495598
pos,POS-C005239,CC1(O)CCCN(C(=O)NC2CCN(CCc3ccccc3)CC2)C1,train,8,0,1,301510
pos,POS-C005241,CC1(O)CCCN(C(=O)c2ccc3c(c2)CCCC3)C1,train,8,0,1,191673
pos,POS-C005242,CC1(O)CCCN(C(=O)c2ccc3c(c2)CCO3)C1,train,5,0,1,104561
pos,POS-C005243,CC1(O)CCCN(C2CCN(c3ccccc3C(F)(F)F)C2=O)C1,train,7,0,1,525365
pos,POS-C005244,CC1(O)CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,train,8,0,1,68303
pos,POS-C005246,CC1(O)CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1,train,5,0,1,48222
pos,POS-C005248,CC1(O)CN(C(=O)c2ccc3c(c2)NC(=O)CS3)C1,train,5,0,1,42226
pos,POS-C005249,CC1(O)CN(C(=O)c2cn(C(C)(C)C)nc2-c2ccc(F)cc2F)C1,train,8,0,1,474607
pos,POS-C005250,CC1(O)CN(C(=O)c2nc(-c3cccc(C(F)(F)F)c3)cs2)C1,train,5,0,1,85668
pos,POS-C005251,CC1(O)Cc2oc3cc(O)c(O)cc3c(=O)c2CO1,train,5,0,1,39079
pos,POS-C005252,CC1(OCC(=O)Nc2c(-c3ccccc3)[nH]c3ccccc23)CCC1,train,5,0,1,313003
pos,POS-C005253,CC1(c2ccc(Br)cc2)NC(=O)c2ccccc2N1,train,5,0,1,84909
pos,POS-C005254,CC1(c2ccc(CNC(=O)Nc3ccc(N4CCCC4=O)cc3)cc2)NC(=O)NC1=O,train,5,0,1,336692
pos,POS-C005255,CC1(c2ccc(CNC(=O)c3cc4c(C(F)(F)F)cc(=O)[nH]c4o3)cc2)NC(=O)NC1=O,train,5,0,1,274594
pos,POS-C005256,CC1(c2ccc(Cl)cc2)CCN(C(=O)NCc2ncccc2S(C)(=O)=O)CC1,train,8,0,1,291642
pos,POS-C005257,CC1(c2ccc(F)c(F)c2)CC1C(=O)NC1CC(NS(C)(=O)=O)C1,train,5,0,1,141593
pos,POS-C005258,CC1(c2ccc(F)cc2)CC1NC(=O)Cc1ccn[nH]1,train,8,0,1,92823
pos,POS-C005259,CC1(c2cccc(-c3noc(CN4CCc5ccccc5C4=O)n3)c2)NC(=O)NC1=O,train,8,0,1,330743
pos,POS-C005260,CC1(c2cccc(C(=O)N3CC4COCC(C3)O4)c2)NC(=O)NC1=O,train,5,0,1,176531
pos,POS-C005263,CC1(c2ccccc2)CC(C)(C)N(C(=O)C2CCCO2)c2ccccc21,train,8,0,1,357273
pos,POS-C005264,CC1(c2ccccc2)CC(NC(=O)Cc2ccc(-n3cnnn3)cc2)C1,train,5,0,1,285253
pos,POS-C005265,CC1(c2ccccc2)CCN(C(=O)c2ccc(-n3cncn3)cc2)CC1,train,8,0,1,313488
pos,POS-C005266,CC1(c2ccccc2)CN(C(=O)Nc2ccc(S(C)(=O)=O)cn2)C1,train,8,0,1,175929
pos,POS-C005267,CC1(c2cnccn2)NC(=O)N(Cc2noc3c2CCCC3)C1=O,train,5,0,1,131936
pos,POS-C005270,CC12CC(c3ccc(O)cc3O1)C13OC1(c1ccc(O)cc1O)Oc1cc(-c4cc5ccc(O)cc5o4)cc(O)c1C3C2=O,train,8,0,1,413598
pos,POS-C005271,CC12CC3CC(C)(C1)CC(N)(C3)C2,train,8,0,1,32950
pos,POS-C005272,CC12CC3CC(C1)CC(C(=O)N1CCN(S(N)(=O)=O)CC1)(C3)C2,train,5,0,1,465256
pos,POS-C005273,CC12CCC(=O)N1c1ccccc1C(=O)N2CC(=O)NCCn1ncnn1,train,5,0,1,177868
pos,POS-C005274,CC12CCC(C(=O)N(CNc3ccc4c(c3)oc3ccccc34)C1=O)C2(C)C,train,5,0,1,353429
pos,POS-C005275,CC12CCC(C(=O)N(NC(=O)c3ccccc3Cl)C1=O)C2(C)C,train,8,0,1,174072
pos,POS-C005278,CC12CCC(C(=O)NCCN3CCCCC3)(CC1=O)C2(C)C,train,7,0,1,477384
pos,POS-C005279,CC12CCC(C(=O)NCc3ccc4c(c3)OCO4)(OC1=O)C2(C)C,train,5,0,1,223164
pos,POS-C005280,CC12CCC(C(=O)NCc3ccccc3Cl)(CC1=O)C2(C)C,train,5,0,1,223563
pos,POS-C005281,CC12CCC(C(=O)Nc3ccc4c(c3)OCCO4)(CC1=O)C2(C)C,train,5,0,1,263452
pos,POS-C005283,CC12CCC(C(=O)Nc3ccccc3-n3cccc3)(CC1=O)C2(C)C,train,5,0,1,317564
pos,POS-C005284,CC12CCC3C(C)(C)C(O)CCC3(C)C1Cc1c(oc(C(=O)O)cc1=O)O2,train,8,0,1,325000
pos,POS-C005285,CC12CCC3C1C(c1c(cc(O)c(C(=O)c4ccccc4)c1O)O2)C3(C)C,train,10,0,1,354229
pos,POS-C005286,CC12CCCC(=O)C1C(c1ccccc1)NC2c1ccccc1,train,8,0,1,316365
pos,POS-C005287,CC12CCCCC1C2C(=O)N/N=C/c1cc2c(cc1Br)OCO2,train,8,0,1,173765
pos,POS-C005288,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1,train,8,0,1,388631
pos,POS-C005289,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1=O,train,5,0,1,297266
pos,POS-C005290,CC1=C(C#N)C(c2ccc3n[nH]c(C)c3c2)C(C#N)=C(C)N1,train,5,0,1,162669
pos,POS-C005291,CC1=C(C(=O)N(C)Cc2nc3ccccc3[nH]2)CCO1,train,8,0,1,96121
pos,POS-C005292,CC1=C(C(=O)N2CCN(S(=O)(=O)c3ccc(C(=O)O)cc3)CC2)CCC1,train,5,0,1,530894
pos,POS-C005293,CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(C(F)(F)F)cc2)CC(=O)N1,train,5,0,1,303466
pos,POS-C005295,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)c(C(=O)NCc3ccccn3)c2)NC(=O)N1,train,8,0,1,383600
pos,POS-C005297,CC1=C(C(=O)Nc2cccc(-c3n[nH]c(C4CC4)n3)c2)C(C)n2nnnc2N1C,train,8,0,1,257553
pos,POS-C005303,CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2OCc2ccccc2)n2nnnc2N1,train,5,0,1,384313
pos,POS-C005304,CC1=C(C(=O)Nc2ccccc2C)C(c2cccnc2)n2ncnc2N1,train,8,0,1,247517
pos,POS-C005305,CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)NC(=S)N1,train,5,0,1,168642
pos,POS-C005306,CC1=C(C(=O)Nc2cccnc2)C(c2cccnc2)n2nc(SCc3ccccc3Cl)nc2N1,train,8,0,1,362223
pos,POS-C005307,CC1=C(C(=O)Nc2cnn(-c3ncccc3C#N)c2)CCC1,train,8,0,1,124680
pos,POS-C005308,CC1=C(C(=O)O)C(C)n2ncnc2N1C,train,8,0,1,441479
pos,POS-C005309,CC1=C(C(=O)O)Cn2ncnc2N1C,train,5,0,1,435194
pos,POS-C005312,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1,train,13,0,1,131397
pos,POS-C005313,CC1=C(C(=O)OC(C)C)C(c2ccc(Br)s2)NC(=O)N1C,train,5,0,1,67846
pos,POS-C005314,CC1=C(C(=O)OC(C)C)C(c2cccc(Br)c2)N2C(=O)C(C)SC2=N1,train,5,0,1,212238
pos,POS-C005316,CC1=C(C(=O)OC(C)C)C(c2ccccc2F)NC(=O)N1C,train,8,0,1,137434
pos,POS-C005318,CC1=C(C(=O)OC(C)C)C(c2ccco2)C2=C(CCCC2=O)N1,train,5,0,1,222993
pos,POS-C005319,CC1=C(C(=O)OC(C)C)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)NC(=O)N1,train,5,0,1,364576
pos,POS-C005321,CC1=C(C(=O)OC2CCCC2C)C(c2ccccc2OCc2ccccc2)NC(=O)N1,train,8,0,1,378757
pos,POS-C005323,CC1=C(C(=O)OC2CCCCCC2)C(c2cccc3ccccc23)NC(=O)N1,train,5,0,1,355811
pos,POS-C005324,CC1=C(C(=O)OCC(C)C)C(c2ccc(Cl)cc2Cl)N2C(=O)CCSC2=N1,train,8,0,1,479354
pos,POS-C005326,CC1=C(C(=O)OCC2CCCO2)C(c2ccc(F)c(F)c2)C2=C(CC(C)(C)CC2=O)N1,train,6,0,1,367886
pos,POS-C005327,CC1=C(C(=O)OCC2CCCO2)C2(O)C(=O)c3ccccc3C2(O)N1,train,5,0,1,474134
pos,POS-C005328,CC1=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(P2(=O)OCC(C)(C)CO2)=C(C)N1,train,16,0,1,413868
pos,POS-C005329,CC1=C(C(=O)OCCOc2ccccc2)C(c2ccc(Br)cc2)NC(=O)N1,train,5,0,1,279009
pos,POS-C005330,CC1=C(C(=O)OCCc2ccccc2)C(c2ccc3c(c2)OCO3)NC(=O)N1,train,5,0,1,308841
pos,POS-C005332,CC1=C(C(=O)OCc2ccccc2)C(c2ccsc2)NC(=O)N1C,train,5,0,1,210595
pos,POS-C005333,CC1=C(C(=O)c2ccccc2)C(c2ccccc2)NC(=S)N1,train,5,0,1,527882
pos,POS-C005334,CC1=C(C(N)=O)C(c2ccc3c(c2)OCO3)n2nc(CCCO)nc2N1,train,5,0,1,177559
pos,POS-C005335,CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(CCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)Cc2cccc(-c3ccc(Cl)cc3)c2)=C(C)C1=O,train,8,0,1,420038
pos,POS-C005336,CC1=C(C)C(=O)OC(C(C)(O)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC32C)C1,train,5,0,1,419799
pos,POS-C005338,CC1=C(C)CC(C(=O)NNC(=O)c2csc3c2CCC(C(C)(C)C)C3)C(C(=O)O)C1,train,8,0,1,360039
pos,POS-C005339,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc([S+](C)[O-])cc1,train,10,0,1,276564
pos,POS-C005340,CC1=C(CCC(C)CC(=O)O)[C@@]2(C)CCCC(C)(C)C2CC1=O,train,5,0,1,301944
pos,POS-C005342,CC1=C(CCC(C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O,train,5,0,1,273016
pos,POS-C005343,CC1=C(CCCCC(O)C(C)O)COC1=O,train,5,0,1,32873
pos,POS-C005345,CC1=C(CCO)SC2=Nc3nc(C)ncc3CN21,train,6,0,1,27119
pos,POS-C005346,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]2C[C@H]3[C@@H]4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[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]12,train,8,0,1,500301
pos,POS-C005347,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)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]12,train,8,0,1,425302
pos,POS-C005349,CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1,train,16,0,1,400853
pos,POS-C005350,CC1=C(CO)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)CCC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1,train,8,0,1,401042
pos,POS-C005351,CC1=C(CO)CC(C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)OC1=O,train,5,0,1,419820
pos,POS-C005352,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,8,0,1,404054
pos,POS-C005353,CC1=C(OC(C)C)C2(OC(C)C(c3ccccc3)(c3ccccc3)O2)C1=O,train,8,0,1,354200
pos,POS-C005354,CC1=C(c2ccc(Cl)cc2)S(=O)(=O)N=C1N1CCC(NC(=O)NC(C)(C)C)CC1,train,5,0,1,297574
pos,POS-C005355,CC1=C(c2ccc(F)cc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2ccsc2)CC1,train,5,0,1,487058
pos,POS-C005359,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)NC2CCCCC2)CC1,train,5,0,1,345199
pos,POS-C005360,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Nc2cccc(C#N)c2)CC1,train,5,0,1,352794
pos,POS-C005361,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)c2cc(F)cc(F)c2)CC1,train,8,0,1,332549
pos,POS-C005362,CC1=C(c2cnc(NC(=O)c3c(F)cccc3F)cn2)CN(c2ncc(C)s2)CC1,train,8,0,1,306602
pos,POS-C005364,CC1=C2C(=NC(=O)C(C#N)C2c2cccc(Oc3ccccc3)c2)NN1,train,10,0,2,275681
pos,POS-C005365,CC1=C2C(=O)C3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,train,6,0,1,396478
pos,POS-C005366,CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,train,4,0,1,396474
pos,POS-C005368,CC1=C2CC(O)(C(C)(C)O)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC(C)C2CC1=O,train,5,0,1,327364
pos,POS-C005370,CC1=C2C[C@H]3CC[C@@H](C)[C@]2(CC1=O)C3(C)C,train,8,0,1,111579
pos,POS-C005371,CC1=C2C[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,train,8,0,1,396616
pos,POS-C005373,CC1=C2[C@@H](CC[C@]13O[C@@H]1C[C@H](C)CN[C@H]1[C@H]3C)[C@@H]1CC(=O)[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1[C@H]2O,train,7,0,1,396629
pos,POS-C005375,CC1=CC(=C(c2ccc(N)c(C)c2)c2ccc(N)c(C)c2)C=CC1=N,train,8,0,1,335779
pos,POS-C005376,CC1=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=CC1=N,train,5,0,1,279926
pos,POS-C005377,CC1=CC(=O)C(=C(C)C)CC2C1CCC2(C)O,train,5,0,1,111604
pos,POS-C005378,CC1=CC(=O)C2(OC3OC(C)C(O)C(OC(=O)/C=C/c4ccccc4)C3O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,4,0,1,406540
pos,POS-C005380,CC1=CC(=O)CC(C)(C)C1/C=C/C(C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O,train,8,0,1,372663
pos,POS-C005381,CC1=CC(=O)CC(C)(C)C1/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@](O)(CO)[C@H]1O,train,5,0,1,372653
pos,POS-C005382,CC1=CC(=O)CC(C)(C)C1CCC(C)OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O,train,8,0,1,389409
pos,POS-C005383,CC1=CC(=O)CC(C)(C)C1CCC(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,273006
pos,POS-C005384,CC1=CC(=O)CC(C)(C)C1CCC(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,train,8,0,1,372763
pos,POS-C005385,CC1=CC(=O)CC(C)(C)C1CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,154485
pos,POS-C005388,CC1=CC(=O)CC(C)(C)[C@H]1/C=C/C(CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,272532
pos,POS-C005389,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,8,0,1,272578
pos,POS-C005390,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,5,0,1,326024
pos,POS-C005391,CC1=CC(=O)CC2C1(C)CCC(C)C2(C)CC/C(C)=C/C(=O)O,train,5,0,1,301368
pos,POS-C005392,CC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O,train,8,0,1,301954
pos,POS-C005395,CC1=CC(=O)C[C@H]2[C@@H]1CC[C@@H](C)[C@]21CO[C@H](c2ccoc2)C1=O,train,8,0,1,480067
pos,POS-C005397,CC1=CC(=O)[C@@H](O)[C@]2(C)C3[C@@H](O)[C@@H]4OC(=O)[C@@H]([C@H]4C)[C@]3(C)C(=O)C[C@@H]12,train,5,0,1,266350
pos,POS-C005398,CC1=CC(C)(C)N(C(=O)CN2C(=O)C3CCCCC3C2=O)c2ccccc21,train,8,0,1,340846
pos,POS-C005399,CC1=CC(C)(C)N(C(=O)CN2C(=O)CCC2=O)c2ccccc21,train,8,0,1,217522
pos,POS-C005401,CC1=CC(C)(C)Nc2ccc(OC(=O)c3cccc(C)c3)cc21,train,13,0,2,285593
pos,POS-C005402,CC1=CC(CC2(C)OC2COc2c3occc3cc3ccc(=O)oc23)OC1=O,train,8,0,1,306107
pos,POS-C005403,CC1=CC2/C=C(\C)CCC(O)C(O)/C=C/C(=O)OC23C(=O)NC(CC(C)C)C3C1C,train,8,0,1,549920
pos,POS-C005404,CC1=CC2/C=C(\C)CCC(O)C(O)C(O)CC(=O)C23C(=O)NC(CC(C)C)C3C1C,train,5,0,1,372583
pos,POS-C005405,CC1=CC2/C=C(\C)CCC(O)C3OC(C)(C)OC3CC(=O)OC23C(=O)NC(CC(C)C)C3C1C,train,5,0,1,396655
pos,POS-C005406,CC1=CC2/C=C(\C)CCC3OC(C)(C)OC3CCC(=O)C23C(=O)NC(CC(C)C)C3C1C,train,5,0,1,396624
pos,POS-C005407,CC1=CC2/C=C(\C)CC[C@@H](O)[C@@H](O)[C@@H]3O[C@@H]3C(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,train,8,0,1,549928
pos,POS-C005408,CC1=CC2=C(C)C(=O)[C@](C)(O)[C@H](O)C2=CO1,train,5,0,1,27195
pos,POS-C005409,CC1=CC2=C(C=O)C(=O)[C@](C)(O)[C@@H](O)C2=CO1,train,5,0,1,505475
pos,POS-C005410,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1,train,5,0,1,549910
pos,POS-C005411,CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,train,8,0,1,549897
pos,POS-C005412,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,5,0,1,419578
pos,POS-C005414,CC1=CCC(C(=O)O)C(C(=O)Nc2nc3ccccc3s2)C1,train,8,0,1,127417
pos,POS-C005415,CC1=CCC2C(C)(C)C(O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1,train,5,0,1,370725
pos,POS-C005416,CC1=CCC2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@](C)(CC(=O)O)O2,train,8,0,1,301987
pos,POS-C005418,CC1=CCN(C(=O)c2nnn(-c3ccc(F)cc3)c2C(F)(F)F)CC1,train,5,0,1,120669
pos,POS-C005419,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,5,0,1,410666
pos,POS-C005424,CC1=NC(=O)C=CC1C(=O)O,train,5,0,1,433496
pos,POS-C005426,CC1=NC(Cc2ccccc2)C(=O)Nc2ccc(F)cc21,train,8,0,1,161846
pos,POS-C005427,CC1=NCCN1S(=O)(=O)c1cc(C)c(Cl)cc1Cl,train,10,0,2,12457
pos,POS-C005428,CC1=NCC[C@@H](C(=O)O)N1,train,8,0,1,428511
pos,POS-C005429,CC1=NCCc2c1[nH]c1cc(O)ccc21,train,5,0,1,505436
pos,POS-C005430,CC1=NN(C(=O)Cc2ccc(C)cc2)C(O)(c2cccnc2)C1,train,8,0,1,473956
pos,POS-C005434,CC1=NN(C(=O)c2ccc(COc3ccc4c(c3)CCC4)o2)C(O)(C(F)(F)F)C1,train,5,0,1,279603
pos,POS-C005438,CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1,train,8,0,1,10655
pos,POS-C005440,CC1=NN(c2ccccc2)C(=O)C(c2ccccc2)(c2ccccc2)O1,train,8,0,1,329360
pos,POS-C005443,CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccccc1,train,8,0,1,461606
pos,POS-C005444,CC1=NN(c2nc(-c3ccc(I)cc3)cs2)C(=O)C1,train,5,0,1,36138
pos,POS-C005445,CC1=NN=C(c2cc3c(F)cccc3s2)c2cc3oc(=O)[nH]c3cc2C1,train,8,0,1,238750
pos,POS-C005446,CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1,train,5,0,1,507417
pos,POS-C005447,CC1=NNC(=O)C1CCC(=O)O,train,8,0,1,558016
pos,POS-C005452,CC1=NS(=O)(=O)NC(C)=C1CCC(=O)Nc1ccc(O)cc1,train,5,0,1,69409
pos,POS-C005453,CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,train,10,0,1,437836
pos,POS-C005455,CC1=Nc2ccccc2C(O)(c2ccccc2)N1c1ccccc1,train,8,0,1,305339
pos,POS-C005456,CC1=Nc2ccccc2C12CCN(C(=O)Nc1cnn(C)c1)CC2,train,8,0,1,221955
pos,POS-C005458,CC1=Nn2c(nc3scc(-c4ccccc4)c3c2=O)SC1,train,5,0,1,82883
pos,POS-C005459,CC1=Nn2c(nnc2-c2cnn(-c3ccccc3)c2N)SC1,train,16,0,2,59829
pos,POS-C005460,CC1C(=O)N2CCCc3cc(NC(=O)c4ccccc4F)cc1c32,train,5,0,1,243431
pos,POS-C005461,CC1C(=O)NCCN1C(=O)C1CCCN(C(=O)C2CC2)C1,train,5,0,1,112432
pos,POS-C005462,CC1C(=O)NCCN1C(=O)c1ccc(Oc2ccccc2)cc1,train,8,0,1,210321
pos,POS-C005464,CC1C(=O)OCC2=CCN3CCC(OC(=O)C(C)(O)C1(C)O)C23,train,5,0,1,152196
pos,POS-C005465,CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23,train,8,0,1,464316
pos,POS-C005469,CC1C(OC(=O)c2ccccc2)C(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,5,0,1,358280
pos,POS-C005470,CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,8,0,1,498060
pos,POS-C005471,CC1C(c2ccccc2)N(C)C(c2ccccc2)C(C)C1(C)O,train,8,0,1,323622
pos,POS-C005473,CC1C2=CC(=O)OC2(O)CC2C1CCC1C(C)(C)CCC(O)C21C,train,5,0,1,301423
pos,POS-C005474,CC1CC(=O)C2=C(C1)C1OC1C1(O)C2C(=O)c2cccc(O)c2C1O,train,5,0,1,247827
pos,POS-C005479,CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O,train,5,0,1,534266
pos,POS-C005481,CC1CC(=O)Nc2cc(C(=O)O)ccc2N1,train,5,0,1,13347
pos,POS-C005482,CC1CC(=O)Nc2ccccc2N1C(=O)Cc1ccc(Cl)cc1,train,5,0,1,528502
pos,POS-C005483,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,5,0,1,370634
pos,POS-C005485,CC1CC(=O)c2cnc(N3CCN(Cc4ccccc4)CC3)nc2C1,train,5,0,1,539894
pos,POS-C005488,CC1CC(C(=O)N=S(=O)(c2ccccc2)c2ccccc2)CCO1,train,8,0,1,257585
pos,POS-C005489,CC1CC(C(=O)NC2CCCN(S(C)(=O)=O)C2)CCO1,train,8,0,1,53667
pos,POS-C005490,CC1CC(C(=O)Nc2nc(-c3ccccc3F)co2)CCO1,train,8,0,1,130534
pos,POS-C005492,CC1CC(C(=O)O)c2ccccc2N1,train,8,0,1,14597
pos,POS-C005493,CC1CC(C)(C)CC2(C1)NC(=O)N(CC(=O)NC(C)(CO)C1CC1)C2=O,train,5,0,1,272681
pos,POS-C005494,CC1CC(C)C(C(=O)N2CCC3(CNC(=O)C3)C2)O1,train,8,0,1,511393
pos,POS-C005495,CC1CC(C)C(C(=O)Nc2cc(C3CCCOC3)[nH]n2)O1,train,8,0,1,112387
pos,POS-C005496,CC1CC(C)C(C(=O)Nc2n[nH]c3cc(F)ccc23)O1,train,8,0,1,65964
pos,POS-C005497,CC1CC(C)CC(c2nc(C3(S(C)(=O)=O)CC3)no2)C1,train,5,0,1,77890
pos,POS-C005498,CC1CC(C)CC2(C1)NC(=O)N(CC(=O)NC(C)C(O)c1ccc(F)cc1)C2=O,train,5,0,1,323967
pos,POS-C005500,CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1,train,8,0,1,511845
pos,POS-C005501,CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1,train,8,0,1,547609
pos,POS-C005502,CC1CC(C)CN(C(=O)C2c3ccccc3Oc3ccccc32)C1,train,8,0,1,316439
pos,POS-C005503,CC1CC(C)CN(C(=O)CCCOc2ccc(Cl)cc2Cl)C1,train,8,0,1,526075
pos,POS-C005504,CC1CC(C)CN(C(=O)CSC2=Nc3ccccc3C3=NC(C(C)C)C(=O)N23)C1,train,6,0,1,343361
pos,POS-C005507,CC1CC(C)CN(C(C)(C)CNC(=O)NCc2cccnc2)C1,train,8,0,1,237782
pos,POS-C005508,CC1CC(C)CN(C(C)(C)CNC(=O)c2ncnc3nc[nH]c23)C1,train,8,0,1,196114
pos,POS-C005509,CC1CC(C)CN(CC(O)COc2ccc(-c3ccccc3)cc2)C1,train,8,0,1,491049
pos,POS-C005510,CC1CC(C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)C1,train,8,0,1,327212
pos,POS-C005512,CC1CC(C)CN(S(=O)(=O)c2ccc(NC(=O)NCc3cccnc3)cc2)C1,train,8,0,1,540330
pos,POS-C005513,CC1CC(C)CN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1,train,8,0,1,109675
pos,POS-C005514,CC1CC(C)CN(c2cnn(Cc3ccc(F)cc3)c(=O)c2Cl)C1,train,13,0,2,220034
pos,POS-C005518,CC1CC(C)N(C(=O)C2CCC(C(=O)O)CC2)C1,train,8,0,1,511613
pos,POS-C005519,CC1CC(CC(C)C(=O)Nc2cc(Cl)ccc2Cl)C(=O)O1,train,5,0,1,94994
pos,POS-C005520,CC1CC(CN)CN1C(=O)Cc1ccc(-c2ccccc2)cc1,train,5,0,1,292172
pos,POS-C005521,CC1CC(CNC(=O)NCC2CCN(CC(O)c3ccccc3)CC2)CCO1,train,8,0,1,347018
pos,POS-C005522,CC1CC(CO)CN(C(=O)C(=O)NC2CC(C)(C)c3ccccc32)C1,train,5,0,1,298813
pos,POS-C005523,CC1CC(N)CCN1Cc1cc(-c2ccccc2)n[nH]1,train,8,0,1,520624
pos,POS-C005524,CC1CC(N2CCCC2)CN1S(=O)(=O)c1occc1Br,train,8,0,1,49766
pos,POS-C005525,CC1CC(NC(=O)CCn2c(=O)oc3ccccc32)CC(C)(C)C1,train,16,0,1,268439
pos,POS-C005526,CC1CC(NC(=O)Cc2ccc(Br)cc2)CC(C)(C)C1,train,8,0,1,192111
pos,POS-C005527,CC1CC(NC(=O)Cc2coc3ccccc23)CC(C)O1,train,8,0,1,185390
pos,POS-C005528,CC1CC(NC(=O)NCc2cccc(C(=O)O)c2)C(C)O1,train,5,0,1,105953
pos,POS-C005529,CC1CC(NC(=O)Nc2cnc(C(C)(C)C)nc2)C1,train,8,0,1,77997
pos,POS-C005532,CC1CC(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC(C)(C)C1,train,5,0,1,298924
pos,POS-C005533,CC1CC(NS(=O)(=O)c2cccc(N3C[C@H]4COC[C@H]4C3)n2)C1,train,5,0,1,150851
pos,POS-C005536,CC1CC(O)C2(C)C(C(=O)O)=CCCC2C1(C)CCc1ccoc1,train,3,0,1,299799
pos,POS-C005537,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,5,0,1,414947
pos,POS-C005538,CC1CC(OCC(O)CN2CCN(c3ccccc3F)CC2)CC(C)(C)C1,train,8,0,1,346974
pos,POS-C005539,CC1CC(n2nnc3c2CN(C(=O)C(C)C)CC3)C1,train,8,0,1,77965
pos,POS-C005540,CC1CC1C(=O)N1CCCCC1C(=O)O,train,8,0,1,18273
pos,POS-C005542,CC1CC1C(=O)Nc1ccc(C(=O)N=S(C)(C)=O)cc1,train,5,0,1,510603
pos,POS-C005543,CC1CC1C(=O)Nc1ccc(C(=O)O)cc1,train,8,0,1,25925
pos,POS-C005545,CC1CC1NC(=O)CCCc1nc2ccccc2c(=O)[nH]1,train,8,0,1,137772
pos,POS-C005547,CC1CC2CCCCC2N1C(=O)c1scc2c1OCCO2,train,8,0,1,147242
pos,POS-C005548,CC1CC2CN(c3ncnc4c3cnn4C)CC2N1c1nccc(C(F)(F)F)n1,train,5,0,1,473561
pos,POS-C005549,CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)CC1,train,5,0,1,382239
pos,POS-C005550,CC1CCC(C(=O)O)C(C)N1,train,5,0,1,501994
pos,POS-C005551,CC1CCC(C(=O)O)NC1C,train,8,0,1,501917
pos,POS-C005552,CC1CCC(C(C)C)C(N)(C(=O)O)C1,train,8,0,1,19253
pos,POS-C005553,CC1CCC(C(C)C)C(N)C1,train,10,0,1,447337
pos,POS-C005554,CC1CCC(C(C)C)C(OC(=O)NC(C)c2ccccc2)C1,train,5,0,1,272185
pos,POS-C005555,CC1CCC(C(C)C)C(OCC(O)CN2CCOCC2)C1,train,16,0,1,197933
pos,POS-C005557,CC1CCC(C)N1CC(=O)O,train,8,0,1,501925
pos,POS-C005558,CC1CCC(N(C)C(=O)CS(=O)(=O)c2ccc(O)cc2)CC1,train,5,0,1,152065
pos,POS-C005562,CC1CCC(N2CC(C(=O)O)CC2=O)CC1,train,8,0,1,32362
pos,POS-C005563,CC1CCC(N2CCCn3c2nc2c3c(=O)n(C)c(=O)n2C)CC1,train,5,0,1,194999
pos,POS-C005565,CC1CCC(NC(=O)C2CC=CCC2C(=O)O)CC1,train,8,0,1,113241
pos,POS-C005567,CC1CCC(NC(=O)CN2CCN(C(=O)c3cc(F)c[nH]c3=O)CC2)CC1,train,8,0,1,270008
pos,POS-C005568,CC1CCC(NC(=O)CN2CCN(c3ncnc4c3nnn4C)CC2)CC1,train,8,0,1,237173
pos,POS-C005569,CC1CCC(NS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)CC1,train,5,0,1,345313
pos,POS-C005570,CC1CCC(Nc2c(-c3cccc(F)c3)nc3ncccn23)CC1,train,16,0,2,255397
pos,POS-C005571,CC1CCC(O)(c2nc(CS(=O)(=O)NC3CC3)no2)CC1,train,5,0,1,52178
pos,POS-C005574,CC1CCC/C=C/C(=O)c2c(O)cc(O)cc2CC(=O)O1,train,5,0,1,136279
pos,POS-C005576,CC1CCC2(CC1)C(Nc1cccc(Cl)c1)=NC(=S)N2CC#N,train,5,0,1,174248
pos,POS-C005577,CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,train,5,0,1,541128
pos,POS-C005578,CC1CCC2(NC1)OC1C(=O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,train,8,0,1,419249
pos,POS-C005579,CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)CCC5(C)C4CCC3(C)C1C2C,train,6,0,1,555919
pos,POS-C005581,CC1CCC2(OC1)OC1CC3C4CCC5C[C@@H](O[C@@H]6O[C@H](CO[C@@H]7OC[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)C1C2C,train,5,0,1,418602
pos,POS-C005582,CC1CCC2C(C(=O)O)=CC3CC(C)(C)CC132,train,5,0,1,111599
pos,POS-C005583,CC1CCC2C(C)(C)C(O)C(O)CC2(C)C12Cc1c(O)cc(CO)c(C=O)c1O2,train,5,0,1,360440
pos,POS-C005584,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(N)=NC3,train,8,0,1,548139
pos,POS-C005585,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(N)=O)C(=O)O)C3=O,train,8,0,1,400712
pos,POS-C005586,CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCCN=C(N)N)C(=O)O)C3=O,train,8,0,1,404246
pos,POS-C005587,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,5,0,1,400662
pos,POS-C005589,CC1CCC2C(C)C3CCC4C(CC5C4CC(=O)C4CCC(OC6OC(CO)C(O)C(O)C6O)CC45C)C3CN2C1,train,4,0,1,413520
pos,POS-C005590,CC1CCCC(=O)N1c1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1,train,16,0,1,323014
pos,POS-C005591,CC1CCCC(C(=O)N2CCCC(O)(Cn3ccnn3)C2)C1,train,8,0,1,465142
pos,POS-C005592,CC1CCCC(C(N)C(=O)O)C1,train,8,0,1,443294
pos,POS-C005593,CC1CCCC(C)N1C(=O)COc1ccc(Br)cc1,train,8,0,1,105105
pos,POS-C005594,CC1CCCC(C)N1C(=O)COc1ccc(C(=O)O)cc1,train,5,0,1,147433
pos,POS-C005595,CC1CCCC(C)N1C(=O)CSc1nnc(-c2ccccc2)n1N,train,8,0,1,470649
pos,POS-C005596,CC1CCCC(C)N1C(=O)c1cc(-c2ccccc2Cl)on1,train,8,0,1,174015
pos,POS-C005598,CC1CCCC(C)N1C(=O)c1ccc(C(=O)N2C(C)CCCC2C)cc1,train,8,0,1,346089
pos,POS-C005600,CC1CCCC(C)N1Cc1ccc(C(=O)O)s1,train,16,0,1,50711
pos,POS-C005601,CC1CCCC(C)N1S(=O)(=O)c1cccc2cccnc12,train,8,0,1,142301
pos,POS-C005602,CC1CCCC(N)(C(=O)O)C1,train,5,0,1,502004
pos,POS-C005603,CC1CCCC(NC(=O)C2CCCN(C(=O)c3cc4sccc4n3C)C2)C1C,train,5,0,1,345711
pos,POS-C005604,CC1CCCC(NC(=O)CCCn2nnc3ccccc3c2=O)C1C,train,10,0,1,269088
pos,POS-C005605,CC1CCCC(NC(=O)CN2CCN(CCC3CCOC3)CC2)C1,train,8,0,1,273260
pos,POS-C005606,CC1CCCC(NC(=O)C[S+]([O-])c2n[nH]c(C3CC3)n2)C1C,train,8,0,1,113867
pos,POS-C005607,CC1CCCC(NC(=O)c2cc3sc(Cl)cc3n2C)C1C,train,5,0,1,144827
pos,POS-C005608,CC1CCCC(O)(CNC(=O)C2CCC(=O)N2)C1,train,5,0,1,52763
pos,POS-C005609,CC1CCCC(SCC(O)C(=O)O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1,train,5,0,1,266433
pos,POS-C005610,CC1CCCC1NC(=O)N1CCC(Nc2ccc3nccn3n2)C1,train,8,0,1,193524
pos,POS-C005611,CC1CCCCC1(N)C(=O)O,train,8,0,1,502017
pos,POS-C005612,CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,train,13,0,1,464937
pos,POS-C005613,CC1CCCCC1CC(=O)N1CCC(C#N)(c2ccccn2)CC1,train,8,0,1,540446
pos,POS-C005614,CC1CCCCC1CC(=O)N1CCCC(Cc2nn[nH]n2)C1,train,8,0,1,154653
pos,POS-C005615,CC1CCCCC1CCNC(=O)NC1CCCC(S(C)(=O)=O)C1,train,8,0,1,197870
pos,POS-C005616,CC1CCCCC1CNC(=O)c1noc2c1CCCC2,train,8,0,1,520929
pos,POS-C005617,CC1CCCCC1NC(=O)C1CN(c2cc(-n3ccnc3)ncn2)C1,train,12,0,2,232313
pos,POS-C005619,CC1CCCCC1NC(=O)CSc1nnc(-c2ccccc2)n1N,train,8,0,1,470624
pos,POS-C005620,CC1CCCCC1NC(=O)c1cc2c(ccc3ccccc32)oc1=O,train,5,0,1,311942
pos,POS-C005621,CC1CCCCCN1C(=O)c1cc(-c2ccco2)n2cnc(C(N)=O)c2n1,train,6,0,1,257348
pos,POS-C005624,CC1CCCCN1C(=O)CSc1nnc(-c2ccc(F)cc2)o1,train,8,0,1,134254
pos,POS-C005626,CC1CCCCN1C(=O)Cn1cc(COc2cc(F)cc(F)c2)nn1,train,8,0,1,178960
pos,POS-C005627,CC1CCCCN1C(=O)N(CCC(=O)O)C1CC1,train,5,0,1,52735
pos,POS-C005628,CC1CCCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1,train,5,0,1,271300
pos,POS-C005629,CC1CCCCN1C(=O)c1cccc(COc2ccccc2Cl)c1,train,16,0,1,286206
pos,POS-C005630,CC1CCCCN1C(=O)c1nn(C)cc1I,train,8,0,1,17284
pos,POS-C005631,CC1CCCCN1CC(=O)Nc1ccc(F)c(NC(=O)c2cnn(C)c2C(F)F)c1,train,20,0,1,539735
pos,POS-C005632,CC1CCCCN1CCCCOc1ccccc1Br,train,8,0,1,152233
pos,POS-C005637,CC1CCCCN1S(=O)(=O)c1ccc(CCN)cc1,train,8,0,1,77882
pos,POS-C005638,CC1CCCCN1S(=O)(=O)c1ccccc1C(=O)O,train,8,0,1,48137
pos,POS-C005639,CC1CCCCN1c1cc(C(=O)O)ccn1,train,8,0,1,29169
pos,POS-C005641,CC1CCCCN1c1nc(-c2ccccc2)nc2ccccc12,train,6,0,1,284775
pos,POS-C005642,CC1CCCN(C(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)C1,train,16,0,1,286386
pos,POS-C005643,CC1CCCN(C(=O)C(Cc2cn(-c3cncc(C(=O)O)c3)nn2)C2CC2)C1,train,8,0,1,295603
pos,POS-C005644,CC1CCCN(C(=O)C2CCCN(c3cnc4nccnc4c3)C2)C1,train,8,0,1,267603
pos,POS-C005645,CC1CCCN(C(=O)C2CCCOC2)C1C(=O)O,train,5,0,1,52545
pos,POS-C005648,CC1CCCN(C(=O)Cc2csc(NCC(F)F)n2)C1C,train,8,0,1,76483
pos,POS-C005649,CC1CCCN(C(=O)Cc2csc(SCCN(C)C)n2)C1C,train,8,0,1,154614
pos,POS-C005650,CC1CCCN(C(=O)Cn2c(-c3nonc3N)nc3ccccc32)C1,train,8,0,1,181681
pos,POS-C005651,CC1CCCN(C(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)C1,train,5,0,1,185920
pos,POS-C005652,CC1CCCN(C(=O)c2ccc(COc3ccccc3Cl)o2)C1,train,8,0,1,530037
pos,POS-C005653,CC1CCCN(C(=O)c2cccc(-n3cc[nH]c3=O)c2)CC1,train,8,0,1,183011
pos,POS-C005654,CC1CCCN(C(=O)c2cccc3ncn(C)c23)C1,train,6,0,1,459055
pos,POS-C005655,CC1CCCN(C(=O)c2ccccc2NC(=O)c2ccco2)C1,train,5,0,1,217472
pos,POS-C005656,CC1CCCN(C(=O)c2nc3ccccn3c2-c2ccsc2)C1,train,7,0,1,214221
pos,POS-C005658,CC1CCCN(C(C)CS(=O)(=O)c2ccc3ccccc3c2)C1,train,8,0,1,267930
pos,POS-C005659,CC1CCCN(CC(O)COc2ccc3c(c2)CCC3)C1,train,16,0,2,236428
pos,POS-C005662,CC1CCCN(CCNC(=O)c2c(N)nn3ccccc23)C1,train,8,0,1,151301
pos,POS-C005665,CC1CCCN(S(=O)(=O)c2cc(-c3nnc(C4CC4)o3)co2)C1,train,5,0,1,103455
pos,POS-C005666,CC1CCCN(S(=O)(=O)c2cc(C(=O)O)n(C)c2)C1,train,8,0,1,31459
pos,POS-C005668,CC1CCCN(S(=O)(=O)c2cnn(Cc3ccccc3)c2)C1,train,16,0,1,519918
pos,POS-C005669,CC1CCCN(c2cc(C(=O)O)ccn2)C1,train,8,0,1,29177
pos,POS-C005670,CC1CCCN(c2ccc(-c3noc(CN4CCC5(CC4)OCCO5)n3)cn2)C1,train,8,0,1,325418
pos,POS-C005671,CC1CCCN(c2nc3nonc3nc2Nc2ccc3c(c2)OCO3)C1,train,5,0,1,173409
pos,POS-C005675,CC1CCCc2c1nc(N)c(C#N)c2-c1ccc2c(c1)OCO2,train,7,0,1,206997
pos,POS-C005678,CC1CCCc2ncc(C(=O)O)n21,train,8,0,1,441182
pos,POS-C005679,CC1CCCn2c(CC(=O)O)cnc21,train,8,0,1,502993
pos,POS-C005680,CC1CCN(C(=O)C(=O)N2CCc3c(nc[nH]c3=O)C2)CC1,train,8,0,1,106627
pos,POS-C005681,CC1CCN(C(=O)C(=O)NCC(C)(O)CN2CCOCC2)CC1,train,8,0,1,155232
pos,POS-C005682,CC1CCN(C(=O)C2=NN(C)c3ccccc3S2(=O)=O)CC1,train,5,0,1,459325
pos,POS-C005683,CC1CCN(C(=O)C2CCCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)CC1,train,8,0,1,340690
pos,POS-C005685,CC1CCN(C(=O)C2CCN(C(=O)Nc3cccc(-c4ccc5c(c4)CCO5)c3)CC2)CC1,train,8,0,1,395039
pos,POS-C005686,CC1CCN(C(=O)C2c3ccccc3CCN2CC(=O)NCC2CCCCC2)CC1,train,8,0,1,382478
pos,POS-C005687,CC1CCN(C(=O)CCNS(=O)(=O)c2ccc(Cl)cc2)CC1,train,5,0,1,514583
pos,POS-C005688,CC1CCN(C(=O)CN(c2cccc(F)c2)S(C)(=O)=O)CC1,train,8,0,1,108051
pos,POS-C005689,CC1CCN(C(=O)CN(c2ccccc2Cl)S(C)(=O)=O)CC1,train,8,0,1,514596
pos,POS-C005690,CC1CCN(C(=O)CN2CCCC2(C)C(=O)O)CC1,train,5,0,1,79035
pos,POS-C005691,CC1CCN(C(=O)CN2CCN(c3ccc4c(c3)OCO4)C2=O)CC1,train,8,0,1,531108
pos,POS-C005692,CC1CCN(C(=O)CNC(=O)c2c[nH]c3ccccc3c2=O)C1,train,8,0,1,175494
pos,POS-C005693,CC1CCN(C(=O)COc2cccc(CN)c2)CC1,train,5,0,1,110127
pos,POS-C005695,CC1CCN(C(=O)CSc2ccc(-c3cccnc3)nn2)CC1,train,5,0,1,181426
pos,POS-C005698,CC1CCN(C(=O)CSc2ncnc3sc4c(c23)CCC(C)C4)CC1,train,8,0,1,267460
pos,POS-C005699,CC1CCN(C(=O)Cc2csc3nc(-c4ccccc4)cn23)CC1,train,13,0,1,256641
pos,POS-C005701,CC1CCN(C(=O)Cn2cnc3c(cnn3CCO)c2=O)CC1,train,8,0,1,460138
pos,POS-C005702,CC1CCN(C(=O)Cn2nnc3sc4c(c3c2=O)CCCC4)CC1,train,8,0,1,188316
pos,POS-C005703,CC1CCN(C(=O)Cn2nnnc2-c2ccc(Cl)cc2)CC1,train,5,0,1,98501
pos,POS-C005704,CC1CCN(C(=O)N2CCN(C(=O)c3ccco3)CC2)CC1,train,8,0,1,150758
pos,POS-C005705,CC1CCN(C(=O)N2CCN(S(=O)(=O)N(C)C)CC2)CC1,train,8,0,1,53937
pos,POS-C005707,CC1CCN(C(=O)N2CCN(c3ccc(F)cc3)CC2)CC1,train,8,0,1,192248
pos,POS-C005709,CC1CCN(C(=O)NCc2nccc(C(F)(F)F)n2)CC1(C)C,train,8,0,1,107897
pos,POS-C005710,CC1CCN(C(=O)Nc2cc(C(C)(C)C)nn2C)CC12CCC2,train,8,0,1,237774
pos,POS-C005711,CC1CCN(C(=O)Nc2ccc(C3=NNC(=O)CO3)cc2)CC1(C)C,train,8,0,1,231635
pos,POS-C005712,CC1CCN(C(=O)Nc2ccn(CCc3ccncc3)n2)CC12CCC2,train,8,0,1,298082
pos,POS-C005713,CC1CCN(C(=O)Nc2cnn(CC(F)F)c2)CCS1(=O)=O,train,5,0,1,31232
pos,POS-C005714,CC1CCN(C(=O)Nc2cnn(Cc3ccccn3)c2)CC12CCC2,train,5,0,1,267542
pos,POS-C005716,CC1CCN(C(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3c2cnn3C(C)C)C1,train,8,0,1,356119
pos,POS-C005718,CC1CCN(C(=O)c2cc(Cl)ccc2NC(=O)c2ccco2)CC1,train,5,0,1,212520
pos,POS-C005719,CC1CCN(C(=O)c2cc(N3CCNC3=O)ccc2Cl)CC1O,train,5,0,1,141390
pos,POS-C005720,CC1CCN(C(=O)c2cc(NC(=O)COc3ccc(Cl)cc3)c(=O)n(C)c2)CC1,train,5,0,1,316846
pos,POS-C005721,CC1CCN(C(=O)c2cc(S(=O)(=O)N(C)CC(=O)NC(C)C)cn2C)CC1,train,5,0,1,237912
pos,POS-C005722,CC1CCN(C(=O)c2cc3c(s2)CCC(C(=O)NCc2cccnc2)C3)CC1,train,8,0,1,342022
pos,POS-C005723,CC1CCN(C(=O)c2cc3c(s2)CCC(C(=O)Nc2ccc4c(c2)OCCO4)C3)CC1,train,5,0,1,368793
pos,POS-C005727,CC1CCN(C(=O)c2cccc(NC(=O)c3cccs3)c2)CC1,train,8,0,1,217265
pos,POS-C005729,CC1CCN(C(=O)c2ccccc2N(C)S(C)(=O)=O)CC1,train,8,0,1,110353
pos,POS-C005730,CC1CCN(C(=O)c2ccccc2NC(=O)C2CCCCC2)CC1,train,5,0,1,540548
pos,POS-C005732,CC1CCN(C(CNC(=O)N2CCC(O)C(C)(C)C2)c2cccs2)CC1,train,8,0,1,302073
pos,POS-C005733,CC1CCN(C(CNC(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)C(C)C)CC1,train,8,0,1,347030
pos,POS-C005734,CC1CCN(C(CNC(=O)c2ccccc2Cn2cncn2)c2ccccc2)CC1,train,8,0,1,369479
pos,POS-C005736,CC1CCN(C2CCC(NC(=O)C(Cc3ccccc3)NC(N)=O)CC2)CC1,train,8,0,1,346716
pos,POS-C005738,CC1CCN(CC(=O)N2c3ccccc3Sc3ccccc32)CC1,train,8,0,1,287387
pos,POS-C005739,CC1CCN(CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1,train,8,0,1,70743
pos,POS-C005740,CC1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)CC1,train,5,0,1,70738
pos,POS-C005741,CC1CCN(CC(=O)Nc2sc3c(c2C#N)C(C)CCC3)CC1,train,8,0,1,233440
pos,POS-C005742,CC1CCN(CC(=O)O)CC1,train,8,0,1,501962
pos,POS-C005743,CC1CCN(CC(C)OC(=O)c2ccc3c(c2)OCCO3)CC1,train,8,0,1,234326
pos,POS-C005744,CC1CCN(CC(O)COc2ccc3ccccc3c2)CC1,train,8,0,1,535976
pos,POS-C005745,CC1CCN(CC2CCCN(C(=O)CNC(=O)COc3ccccc3)C2)CC1,train,8,0,1,491286
pos,POS-C005746,CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,train,8,0,1,463828
pos,POS-C005747,CC1CCN(CCCNC(=O)C2CCc3sc(C(=O)N(C)C)cc3C2)CC1,train,8,0,1,327031
pos,POS-C005748,CC1CCN(CCNC(=O)c2nc(CCS(=O)(=O)c3ccccc3)no2)CC1,train,8,0,1,480853
pos,POS-C005749,CC1CCN(CCNS(=O)(=O)c2ccccc2-c2nc(-c3ccccc3)no2)CC1,train,8,0,1,341258
pos,POS-C005751,CC1CCN(Cc2csc(N3CCN(C(=O)CCCc4ccccc4)CC3)n2)CC1,train,8,0,1,372108
pos,POS-C005752,CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1,train,13,0,1,514201
pos,POS-C005753,CC1CCN(Cc2nnc(SCc3ccc(Cl)cc3)o2)CC1,train,8,0,1,141413
pos,POS-C005754,CC1CCN(Cc2nnc3n2N=C(c2ccc(F)cc2)CS3)CC1,train,8,0,1,179559
pos,POS-C005758,CC1CCN(S(=O)(=O)N2CCN(c3ccc(Br)cn3)CC2)CC1,train,5,0,1,111993
pos,POS-C005759,CC1CCN(S(=O)(=O)NC2CCN(c3ccccc3)C2=O)CC1,train,8,0,1,150835
pos,POS-C005762,CC1CCN(S(=O)(=O)c2cc(C(=O)N3CCN(c4ccccc4F)CC3)n(C)c2)CC1,train,8,0,1,344171
pos,POS-C005763,CC1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc(Br)cc3)n(C)c2)CC1,train,5,0,1,263638
pos,POS-C005765,CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(C)C)o3)o2)CC1,train,5,0,1,108885
pos,POS-C005766,CC1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1,train,5,0,1,48152
pos,POS-C005767,CC1CCN(S(=O)(=O)c2ccc3c(ccn3CCC(=O)N3CCN(c4ccccn4)CC3)c2)CC1,train,8,0,1,388611
pos,POS-C005768,CC1CCN(c2cc(C(=O)O)ccn2)C1,train,8,0,1,15656
pos,POS-C005769,CC1CCN(c2cc(N)c(C(=O)c3ccc(Cl)cc3)s2)CC1,train,6,0,1,174122
pos,POS-C005770,CC1CCN(c2cc(N)cc(C(=O)c3ccc(Cl)cc3)c2)CC1,train,16,0,2,254812
pos,POS-C005771,CC1CCN(c2ccc(-c3noc(CN4C(=O)COc5ccccc54)n3)cc2)CC1,train,6,0,1,492337
pos,POS-C005772,CC1CCN(c2ccc(-c3noc(CN4CCN(c5ccccc5F)CC4)n3)cn2)CC1,train,8,0,1,369367
pos,POS-C005773,CC1CCN(c2ccc(C(=O)Nc3cnn(CC4CCCO4)c3)cn2)CC1,train,8,0,1,298132
pos,POS-C005774,CC1CCN(c2ccc(C(=O)O)cn2)CC1,train,8,0,1,29161
pos,POS-C005775,CC1CCN(c2ccc(CNC(=O)N3CCC(O)CC3)cn2)CC1,train,8,0,1,532068
pos,POS-C005776,CC1CCN(c2ccc(N3CCN(C(=O)c4cccs4)CC3)nn2)CC1,train,6,0,1,535938
pos,POS-C005777,CC1CCN(c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2C(F)(F)F)CC1,train,8,0,1,379765
pos,POS-C005779,CC1CCN(c2ccccc2NC(=O)COc2ccccc2)CC1,train,5,0,1,292392
pos,POS-C005781,CC1CCN(c2cnn(CC(=O)Nc3cccc(Cl)c3F)c(=O)c2Cl)CC1,train,5,0,1,529482
pos,POS-C005782,CC1CCN(c2nc(C(=O)N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)CC1,train,15,0,1,371146
pos,POS-C005785,CC1CCN(c2ncc(C#N)c(NC(=O)CN3CCN(c4ccccc4)CC3)n2)CC1,train,8,0,1,359077
pos,POS-C005786,CC1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1,train,7,0,1,181523
pos,POS-C005788,CC1CCN(c2nnc(-c3nc(C4CC4)no3)c3ccccc23)CC1,train,8,0,1,257055
pos,POS-C005789,CC1CCN2CC34CC5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)C3CC12C(=O)N4C,train,4,0,1,400101
pos,POS-C005791,CC1CCNC(=O)C1NC(=O)COc1ccc(C(N)=O)cc1,train,5,0,1,103266
pos,POS-C005792,CC1CCNC(C(=O)O)C1,train,8,0,1,501214
pos,POS-C005793,CC1CCNC1C(=O)O,train,8,0,1,500791
pos,POS-C005796,CC1CCOCCN1C(=O)c1ccc(N2CCNC2=O)cc1,train,8,0,1,145410
pos,POS-C005797,CC1CCOCCN1C(=O)c1ccnc(-n2cccn2)c1,train,8,0,1,100038
pos,POS-C005798,CC1CCOCCN1C(=O)c1cn(Cc2ccccn2)nn1,train,5,0,1,103812
pos,POS-C005799,CC1CCOCCN1C(=O)c1coc2c1C(=O)NCC(C)(C)C2,train,8,0,1,192864
pos,POS-C005800,CC1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,5,0,1,396909
pos,POS-C005801,CC1CCc2[nH]nc(C(=O)O)c2C1,train,6,0,1,441088
pos,POS-C005802,CC1CCc2c(C(=O)NNC(=S)NC3CCCCC3)csc2C1,train,5,0,1,194872
pos,POS-C005803,CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,train,11,0,1,534394
pos,POS-C005804,CC1CCc2c(sc(NC(=O)C3CC3)c2C(=O)OC(C)C)C1,train,5,0,1,191836
pos,POS-C005805,CC1CCc2c(sc(NC(=O)CSc3ncn[nH]3)c2C#N)C1,train,8,0,1,64672
pos,POS-C005807,CC1CCc2c(sc3ncn(Cc4ccc(Cl)cc4)c(=O)c23)C1,train,5,0,1,205750
pos,POS-C005808,CC1CCc2c(sc3ncnc(N4CCCCCC4)c23)C1,train,5,0,1,190846
pos,POS-C005811,CC1CCc2cc(F)ccc2N1C(=O)C12CCC(C)(C(=O)O1)C2(C)C,train,5,0,1,292134
pos,POS-C005812,CC1CCc2cc(F)ccc2N1C(=O)COc1ccccc1F,train,9,0,1,206064
pos,POS-C005813,CC1CCc2cc(F)ccc2N1C(=O)c1cccc(C(F)(F)F)c1,train,5,0,1,472013
pos,POS-C005814,CC1CCc2ccccc2N1C(=O)CNc1ccc2c(c1)C(=O)NCC2,train,8,0,1,487349
pos,POS-C005815,CC1CCc2nc(C(=O)O)cn2C1,train,6,0,1,441034
pos,POS-C005817,CC1CCc2nc(NC(=O)C3CCCCC3C(=O)O)sc2C1,train,5,0,1,148481
pos,POS-C005819,CC1CCc2nn(CC(=O)Nc3ccc4c(c3)OCO4)c(=O)cc2C1,train,5,0,1,214006
pos,POS-C005821,CC1CCc2sc(NC(=O)c3c(F)cccc3F)c(C#N)c2C1,train,4,0,1,159109
pos,POS-C005822,CC1CCc2sc3nc(S)n(-c4ccccc4)c(=O)c3c2C1,train,5,0,1,164955
pos,POS-C005824,CC1CCn2ncc(C(=O)O)c2C1,train,8,0,1,440970
pos,POS-C005826,CC1CN(C(=O)C(C)c2ccccc2C(F)(F)F)c2cccnc2O1,train,8,0,1,206106
pos,POS-C005830,CC1CN(C(=O)C2CCCc3sc(Nc4ccccc4)nc32)CCO1,train,8,0,1,261877
pos,POS-C005831,CC1CN(C(=O)C2CN(C(=O)c3ccco3)c3ccccc3O2)CC(C)O1,train,8,0,1,483425
pos,POS-C005832,CC1CN(C(=O)CCCNS(=O)(=O)c2ccc(F)cc2)CCO1,train,8,0,1,459914
pos,POS-C005833,CC1CN(C(=O)CCCc2nc3ccccc3c(=O)[nH]2)Cc2ccccc21,train,8,0,1,335917
pos,POS-C005834,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)CC(C)O1,train,8,0,1,524842
pos,POS-C005835,CC1CN(C(=O)CCN2C(=O)c3ccccc3C2=O)Cc2ccccc21,train,5,0,1,308529
pos,POS-C005837,CC1CN(C(=O)CCc2nc(C(C)C)no2)c2cccc(Cl)c2O1,train,8,0,1,178574
pos,POS-C005838,CC1CN(C(=O)CCn2ccccc2=O)Cc2ccccc2O1,train,8,0,1,217371
pos,POS-C005839,CC1CN(C(=O)CN2c3ccccc3N(C)S2(=O)=O)CC(C)O1,train,8,0,1,108877
pos,POS-C005840,CC1CN(C(=O)CNC(=O)c2ccc(F)cc2F)CC(=O)N1C,train,5,0,1,95496
pos,POS-C005842,CC1CN(C(=O)CSc2ccnc3c2c(=O)n(C)c(=O)n3C)CC(C)O1,train,8,0,1,188842
pos,POS-C005843,CC1CN(C(=O)CSc2nc3ccccc3n2C)C1,train,8,0,1,69545
pos,POS-C005844,CC1CN(C(=O)Cc2cccc3ccccc23)c2ccccc2NC1=O,train,8,0,1,331495
pos,POS-C005846,CC1CN(C(=O)Cn2cc(NC(=O)NCC(C)(O)c3cccc(Cl)c3)cn2)CC(C)O1,train,8,0,1,323894
pos,POS-C005847,CC1CN(C(=O)Cn2cc(SCC#N)c3ccccc32)CC(C)O1,train,7,0,1,220915
pos,POS-C005848,CC1CN(C(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC(C)O1,train,5,0,1,460172
pos,POS-C005852,CC1CN(C(=O)NCCc2cn(C)c3cc(F)ccc23)CC(=O)N1C,train,13,0,1,227159
pos,POS-C005853,CC1CN(C(=O)NCc2ccc(-n3ccnc3)nc2)CC(c2ccccc2)O1,train,8,0,1,542481
pos,POS-C005854,CC1CN(C(=O)NCc2ccc(C(N)=O)o2)CCN1CC(F)(F)F,train,5,0,1,454954
pos,POS-C005855,CC1CN(C(=O)NCc2ccc(S(C)(=O)=O)cc2)CC(c2ccccc2)O1,train,5,0,1,292580
pos,POS-C005857,CC1CN(C(=O)NCc2cccc(NS(C)(=O)=O)c2)CCCO1,train,5,0,1,112626
pos,POS-C005858,CC1CN(C(=O)NCc2ccccc2OC2CCCC2)CC(=O)N1C,train,5,0,1,536359
pos,POS-C005859,CC1CN(C(=O)N[C@@H](C)c2cncc(F)c2)CC1N1CCOCC1,train,5,0,1,526542
pos,POS-C005861,CC1CN(C(=O)Nc2cccnc2-c2ccc(Cl)s2)CC2(CCOC2)O1,train,8,0,1,216228
pos,POS-C005863,CC1CN(C(=O)OC(C)(C)C)CCN1C(=O)c1ccnc(OCC2CC2)c1,train,8,0,1,484974
pos,POS-C005864,CC1CN(C(=O)c2c(O)cccc2F)CC2(CCOC2)O1,train,8,0,1,513891
pos,POS-C005865,CC1CN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC(C)O1,train,5,0,1,462073
pos,POS-C005866,CC1CN(C(=O)c2cccc(N3CCCS3(=O)=O)c2)CCO1,train,7,0,1,106036
pos,POS-C005867,CC1CN(C(=O)c2cccc(Oc3ccccn3)c2)CC(=O)N1C,train,8,0,1,213618
pos,POS-C005868,CC1CN(C(=O)c2ccccc2)C(C)CN1C(=O)c1ccccc1,train,8,0,1,286996
pos,POS-C005870,CC1CN(C(=O)c2cccn(C3CC3)c2=O)C(C)C(C)O1,train,8,0,1,148260
pos,POS-C005871,CC1CN(C(=O)c2cccn(C3CC3)c2=O)c2ccccc21,train,8,0,1,209881
pos,POS-C005872,CC1CN(C(=O)c2cccs2)CCN1C(=O)c1cccs1,train,8,0,1,457267
pos,POS-C005873,CC1CN(C(=O)c2ccnc(N3CCC(C)C3)c2)C1,train,8,0,1,108168
pos,POS-C005874,CC1CN(C(=O)c2ccnc3ccccc23)CCN1CC(F)(F)F,train,8,0,1,170719
pos,POS-C005876,CC1CN(C(=O)c2cn(CC3CCC3)nn2)c2ncnn2C1,train,13,0,1,74477
pos,POS-C005877,CC1CN(C(=O)c2cn[nH]c2-c2ccccc2)c2ccccc21,train,5,0,1,243610
pos,POS-C005879,CC1CN(C(=O)c2cncnc2-c2ccccc2)CCO1,train,8,0,1,130802
pos,POS-C005880,CC1CN(C(=O)c2cnn(-c3ccccc3)c2)CCN1,train,5,0,1,99949
pos,POS-C005881,CC1CN(C(=O)c2csc(-c3ncccn3)n2)CC(=O)N1C,train,5,0,1,64473
pos,POS-C005883,CC1CN(C(=O)c2nccnc2C(N)=O)CC(=O)N1C,train,5,0,1,450207
pos,POS-C005884,CC1CN(C(=O)c2nn(C)c3c2CCCC3)CC1N1CCOCC1,train,8,0,1,532084
pos,POS-C005885,CC1CN(C(C)(C)CNc2ncnc3ccc(F)cc23)CC(C)O1,train,8,0,1,232839
pos,POS-C005887,CC1CN(C)CCC1N(C)C(=O)Nc1cnn(-c2ccccc2)n1,train,8,0,1,193495
pos,POS-C005892,CC1CN(C2CCCCC2)c2nc3c(c(=O)n(CCN4CCCCC4)c(=O)n3C)n2C1,train,5,0,1,493386
pos,POS-C005893,CC1CN(CC(=O)Nc2ccccc2N2CCCC2=O)CCCO1,train,8,0,1,233200
pos,POS-C005895,CC1CN(CC(=O)Nc2sc3c(c2C#N)CCCC3)CC(C)O1,train,8,0,1,189919
pos,POS-C005896,CC1CN(CC(=O)Nc2sc3c(c2C(N)=O)CCC3)CC(C)O1,train,7,0,1,150917
pos,POS-C005897,CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CC[C@]1(C)c1cccc(O)c1,train,5,0,1,495388
pos,POS-C005901,CC1CN(CCNC(=O)c2cccc(S(=O)(=O)N(C)c3ccccc3)c2)CCO1,train,8,0,1,323163
pos,POS-C005902,CC1CN(CCOc2cccc(C(=O)O)c2)CC(c2ccccc2)O1,train,8,0,1,291250
pos,POS-C005904,CC1CN(Cc2ccc(C(=O)O)cc2)CCO1,train,8,0,1,47688
pos,POS-C005905,CC1CN(Cc2ccc(NC(=O)c3cccs3)cc2)CC(C)O1,train,8,0,1,475244
pos,POS-C005907,CC1CN(Cc2nc(Cc3ccccc3)no2)CCN1,train,9,0,1,514469
pos,POS-C005908,CC1CN(Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)CC(C)O1,train,16,0,1,77284
pos,POS-C005909,CC1CN(Cc2nnc(C3CC3)n2C)CCC1O,train,8,0,1,52922
pos,POS-C005910,CC1CN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)CC(C)O1,train,5,0,1,219278
pos,POS-C005911,CC1CN(S(=O)(=O)c2cn(C)cn2)CCCO1,train,8,0,1,5572
pos,POS-C005912,CC1CN(S(=O)(=O)c2cnc3ccsc3c2)CCO1,train,8,0,1,26727
pos,POS-C005913,CC1CN(c2ccc(CNC(=O)NC3CC3)cn2)CCO1,train,8,0,1,111005
pos,POS-C005914,CC1CN(c2ccc(NC(=O)c3ccc(N4CCOCC4)nc3)cn2)CC(C)O1,train,8,0,1,543636
pos,POS-C005915,CC1CN(c2cccc(F)c2)CCN1C(=O)c1cn(C)c(=O)[nH]c1=O,train,8,0,1,175018
pos,POS-C005916,CC1CN(c2nc(-c3ccc(Cl)cc3)nnc2-c2ccc(Br)cc2)CC(C)N1,train,5,0,1,309957
pos,POS-C005918,CC1CN(c2ncccc2C(F)(F)F)CC1C(=O)O,train,8,0,1,449483
pos,POS-C005919,CC1CN(c2ncnc3c2cnn3CCNC(=O)CCc2ccccc2)CC(C)O1,train,5,0,1,343628
pos,POS-C005920,CC1CN(c2ncnc3sc4c(c23)CCCCC4)CC(C)O1,train,8,0,1,190749
pos,POS-C005921,CC1CN(c2nnc(-c3ccccc3)n2CC2CCCO2)CCS1,train,8,0,1,232086
pos,POS-C005922,CC1CN2CCCC2CN1C(=O)NCc1ccc2c(c1)OCCCO2,train,5,0,1,536380
pos,POS-C005923,CC1CN=C2C=C(N3CCN(C(=O)NCc4cccc(F)c4)CC3)N=CN21,train,8,0,1,261665
pos,POS-C005924,CC1CN=C2C=C(N3CCN(C(=O)Nc4ccc(C(F)(F)F)cc4)CC3)N=CN21,train,8,0,1,534382
pos,POS-C005925,CC1CN=C2C=C(N3CCN(C(=O)c4cccc(OC(F)(F)F)c4)CC3)N=CN21,train,6,0,1,251781
pos,POS-C005926,CC1CN=C2C=C(N3CCN(C(=O)c4ccco4)CC3)N=CN21,train,5,0,1,140104
pos,POS-C005928,CC1CNCCC1CCC(=O)O,train,5,0,1,443302
pos,POS-C005929,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,15,0,1,361035
pos,POS-C005930,CC1CNc2ccccc2N(Cc2ccccc2Cl)C1=O,train,5,0,1,467391
pos,POS-C005932,CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1,train,5,0,1,242524
pos,POS-C005933,CC1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1,train,5,0,1,522548
pos,POS-C005934,CC1COCCCN1C(=O)Nc1ccn(-c2ncccc2F)n1,train,8,0,1,458747
pos,POS-C005935,CC1COCCN(C(=O)Nc2ccccc2N2CCCCC2)C1,train,8,0,1,235764
pos,POS-C005936,CC1COCCN(C(=O)c2cc(-c3ccccc3Cl)n[nH]2)C1,train,8,0,1,133279
pos,POS-C005937,CC1COCCN1C(=O)CC1(CC(=O)O)CCCC1,train,5,0,1,78937
pos,POS-C005938,CC1COCCN1CCNC(=O)c1cn2ccccc2n1,train,7,0,1,459683
pos,POS-C005939,CC1COc2c(C(=O)O)cccc21,train,5,0,1,856
pos,POS-C005940,CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,train,10,0,1,474292
pos,POS-C005942,CC1COc2ccccc2CN1C(=O)c1csc(C2CC2)n1,train,8,0,1,523601
pos,POS-C005943,CC1CS(=O)(=O)CCN1C(=O)NCCc1nccs1,train,5,0,1,17962
pos,POS-C005947,CC1CSCCN1C(=O)c1cc2n(n1)CCO2,train,8,0,1,16331
pos,POS-C005948,CC1Cc2cc(-c3cc(CC(=O)NC4CCCC4)no3)ccc2O1,train,13,0,2,259073
pos,POS-C005949,CC1Cc2cc(-c3ccc(CNC(=O)C4CCC5(CC4)NC(=O)NC5=O)cc3)ccc2O1,train,5,0,1,378195
pos,POS-C005950,CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCN(C)C)C3c3cccc(Cl)c3)ccc2O1,train,5,0,1,366203
pos,POS-C005951,CC1Cc2cc(C3Nc4ccccc4C(=O)N3c3ccccc3)ccc2O1,train,8,0,1,349115
pos,POS-C005952,CC1Cc2cc(F)ccc2C(C)N1C(=O)CCC(=O)N1CCC(O)CC1,train,8,0,1,297665
pos,POS-C005953,CC1Cc2cc(S(=O)(=O)N(C)Cc3cnn(C)c3)ccc2O1,train,8,0,1,459201
pos,POS-C005954,CC1Cc2cc(S(=O)(=O)NC3CC(Cn4cccn4)C3)ccc2O1,train,8,0,1,183656
pos,POS-C005955,CC1Cc2ccc3c(c2C(O)C1)C(=O)c1cccc(O)c1C3O,train,8,0,1,247722
pos,POS-C005956,CC1Cc2cccc(C(=O)O)c2O1,train,5,0,1,843
pos,POS-C005957,CC1Cc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,train,5,0,1,481814
pos,POS-C005958,CC1Cc2ccccc2N(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1,train,8,0,1,279977
pos,POS-C005959,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)C(C)(C)C)CC1,train,8,0,1,540584
pos,POS-C005960,CC1Cc2ccccc2N1C(=O)C1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,train,8,0,1,549033
pos,POS-C005964,CC1Cc2ccccc2N1C(=O)c1cnc2n(c1=O)CCS2,train,8,0,1,124031
pos,POS-C005966,CC1Cc2ccccc2N1C(=O)c1nnn(-c2ccc(Cl)cc2)n1,train,10,0,1,158956
pos,POS-C005968,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,train,13,0,1,125755
pos,POS-C005969,CC1Cc2ccccc2N1S(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc3c(c2)CCC(=O)N3)c1,train,4,0,1,494646
pos,POS-C005970,CC1Cc2nc(SCC(=O)NCC3CCCO3)n(C)c(=O)c2S1,train,5,0,1,108818
pos,POS-C005971,CC1Cn2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc2CN1,train,8,0,1,540174
pos,POS-C005972,CC1Cn2nc(C(=O)O)cc2CN1C(=O)CCc1c[nH]c2ccccc12,train,5,0,1,254149
pos,POS-C005973,CC1N=C(C(=O)NCCN2CCS(=O)(=O)CC2)NN(c2ccccc2)C1=O,train,5,0,1,470558
pos,POS-C005975,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,8,0,1,420102
pos,POS-C005976,CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O,train,8,0,1,371395
pos,POS-C005977,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,8,0,1,409776
pos,POS-C005978,CC1NC2N(C1=O)c1ccccc1C21CC2C(=O)N(C)C(O1)c1nc3ccccc3c(=O)n12,train,16,0,1,363234
pos,POS-C005979,CC1NCCCC1C(=O)O,train,8,0,1,501263
pos,POS-C005980,CC1Nc2[nH]c(N)nc(=O)c2N(C(=O)c2cccnc2)C1C,train,13,0,2,67473
pos,POS-C005981,CC1Nc2ccc(C(=O)O)cc2NC(=O)C1C,train,8,0,1,449963
pos,POS-C005982,CC1Nc2ccnn2C(C)C1CCC(=O)NCC(C)N1CCOCC1,train,5,0,1,238009
pos,POS-C005984,CC1OC(C)C(C(=O)N2CCCN(CC(=O)O)CC2)C1C,train,5,0,1,114757
pos,POS-C005985,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,6,0,1,428432
pos,POS-C005986,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,5,0,1,555959
pos,POS-C005987,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,8,0,1,556871
pos,POS-C005988,CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4)OC(CO)C(O)C2O)C(O)C(OC2OCC(O)(CO)C2O)C1OC1OCC(O)C(O)C1O,train,8,0,1,426600
pos,POS-C005989,CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(COC8OC(CO)C(O)C(O)C8O)C(O)C(O)C7O)C(CO)(CO)C6CCC5(C)C3(C)CC4O)OCC(O)C2O)C(O)C(O)C1OC1OCC(O)C(OC2OCC(O)(CO)C2O)C1O,train,8,0,1,428273
pos,POS-C005990,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,4,0,1,423319
pos,POS-C005991,CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)CCC45C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(O)C1O,train,8,0,1,556684
pos,POS-C005993,CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,train,8,0,1,393638
pos,POS-C005995,CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,train,5,0,1,551343
pos,POS-C005996,CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,8,0,1,552342
pos,POS-C005997,CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,train,8,0,1,552324
pos,POS-C005998,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,8,0,1,393347
pos,POS-C006000,CC1OC2(CC3CCC(C2)N3S(=O)(=O)CCc2ccccc2)CN(C)C1=O,train,8,0,1,299006
pos,POS-C006001,CC1OC2(CC3CCC(C2)N3S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CN(C)C1=O,train,5,0,1,261425
pos,POS-C006003,CC1OC2(CC3CCC(C2)N3c2nccnc2C#N)CN(C)C1=O,train,5,0,1,184779
pos,POS-C006008,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4,train,5,0,1,500706
pos,POS-C006009,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OCC(OC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O,train,14,0,1,428321
pos,POS-C006010,CC1OCCC1(C)NC(=O)Nc1ccc(C2CCC2)cn1,train,8,0,1,150428
pos,POS-C006011,CC1OCCC1(C)NC(=O)c1cccc2[nH]ncc12,train,5,0,1,68714
pos,POS-C006012,CC1OCCC1C(=O)Nc1ccc2c(c1)C(=O)N(C)CC2,train,8,0,1,142437
pos,POS-C006014,CC1OCCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCC4)C1C,train,8,0,1,519886
pos,POS-C006015,CC1O[C@@]2(CS1)CN1CCC2CC1,train,6,0,1,5805
pos,POS-C006016,CC1Oc2c(cccc2C(=O)NC2(c3ccc(F)cc3)CCOCC2)NC1=O,train,5,0,1,310664
pos,POS-C006017,CC1Oc2ccc(NC(=O)c3cccc(NC(=O)C4Cc5ccccc5O4)c3)cc2NC1=O,train,5,0,1,374147
pos,POS-C006018,CC1Oc2ccc(Nc3ncnc4[nH]ccc34)cc2NC1=O,train,8,0,1,86188
pos,POS-C006020,CC1Oc2ccccc2C1NC(=O)c1c[nH]c(=O)c2ccccc12,train,5,0,1,241645
pos,POS-C006022,CC1Oc2ccccc2N(CC(=O)NCc2ccccc2Cn2ccnc2)C1=O,train,8,0,1,334548
pos,POS-C006024,CC1Oc2ccccc2OC1C(=O)NCc1ccccc1,train,5,0,1,169419
pos,POS-C006026,CC1SC(C)C(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)C1=O,train,5,0,1,93914
pos,POS-C006027,CC1SC(N/N=C/c2cccc(Br)c2)=NC1=O,train,4,0,1,503439
pos,POS-C006028,CC1SC(c2ccccc2)N(c2ccc(C(C)C)cc2)C1=O,train,5,0,1,257842
pos,POS-C006029,CC1SC2(C(=O)Nc3ccccc32)N(c2ccc3ccccc3c2)C1=O,train,8,0,1,303665
pos,POS-C006031,CC1c2ccccc2CCN1c1ccc(C(F)(F)F)c(C#N)n1,train,5,0,1,159165
pos,POS-C006032,CC1c2ccccc2CCN1c1ssc(=O)c1Cl,train,8,0,1,37944
pos,POS-C006034,CC1c2nnc(C3CCCC3)n2CCN1C(=O)Nc1ccn(Cc2ccncc2)n1,train,5,0,1,322380
pos,POS-C006035,CC1n2c(=O)c(C(=O)c3nn[nH]n3)c(O)c3cccc(c32)C1(C)C,train,5,0,1,124820
pos,POS-C006038,CC=C1[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2,train,5,0,1,99019
pos,POS-C006040,CCC(=N/O)/C(C)=C/c1ccc(F)cc1,train,8,0,1,26587
pos,POS-C006042,CCC(=O)N(CCC(c1ccc2c(c1)OCO2)c1ccccc1OC)Cc1ccccc1,train,8,0,1,393028
pos,POS-C006044,CCC(=O)N([C@H]1CCc2c(cccc2OC)C1)[C@H](C)c1ccccc1,train,8,0,1,342686
pos,POS-C006045,CCC(=O)N(c1nnc(Sc2nn3c(C(F)(F)F)nnc3c(C)c2C)s1)C1CC1,train,8,0,1,126314
pos,POS-C006046,CCC(=O)N1CCC(C(=O)O)C1,train,5,0,1,501703
pos,POS-C006048,CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,train,8,0,1,141706
pos,POS-C006049,CCC(=O)N1CCC(NS(=O)(=O)c2ccnn2C)C1,train,5,0,1,448494
pos,POS-C006050,CCC(=O)N1CCC(NS(=O)(=O)c2cncc(Cl)c2)C1,train,8,0,1,28928
pos,POS-C006051,CCC(=O)N1CCCC(C(=O)O)C1,train,8,0,1,442957
pos,POS-C006052,CCC(=O)N1CCCCC1C(=O)N1CCN(c2ncccn2)CC1,train,5,0,1,194994
pos,POS-C006053,CCC(=O)N1CCCCC1C(=O)NC1CC(=O)N(c2cccc(OC)c2)C1,train,5,0,1,298016
pos,POS-C006055,CCC(=O)N1CCCCC1c1nc(C2CCCCC2)no1,train,8,0,1,153529
pos,POS-C006056,CCC(=O)N1CCCN(C(=O)c2cccc(NC(=O)c3cccnc3)c2)CC1,train,8,0,1,318380
pos,POS-C006057,CCC(=O)N1CCCN(C(C)C(=O)Nc2cccc(Cl)c2C)CC1,train,8,0,1,234512
pos,POS-C006058,CCC(=O)N1CCCc2cc(NS(=O)(=O)C(C)C)ccc21,train,8,0,1,110429
pos,POS-C006059,CCC(=O)N1CCCc2ccc(NC(=O)Nc3cccc(C)c3)cc21,train,8,0,1,289602
pos,POS-C006060,CCC(=O)N1CCCc2ccc(NC(=O)c3ccccc3C(F)(F)F)cc21,train,8,0,1,537993
pos,POS-C006061,CCC(=O)N1CCN(C(=O)c2ccccc2)CC1,train,5,0,1,71499
pos,POS-C006062,CCC(=O)N1CCN(CCOc2ccccc2C#N)CC1,train,8,0,1,145316
pos,POS-C006063,CCC(=O)N1CCN(S(=O)(=O)c2cccc3cnccc23)CC1,train,5,0,1,138835
pos,POS-C006065,CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1,train,6,0,1,499036
pos,POS-C006066,CCC(=O)N1CCN(c2ccc(Nc3cccc(C)n3)nn2)CC1,train,8,0,1,188961
pos,POS-C006067,CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1,train,16,0,2,544046
pos,POS-C006069,CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OC[C@H]2CCCN(C)C2)C1,train,8,0,1,395822
pos,POS-C006071,CCC(=O)N1CCc2c(C(=O)N3CCN(c4ccccc4OC)CC3)cccc21,train,5,0,1,547547
pos,POS-C006073,CCC(=O)N1CCc2cc(C)c(S(=O)(=O)NC3CCCC3)cc21,train,8,0,1,192802
pos,POS-C006075,CCC(=O)N1CCc2ccc(NC(=O)Nc3ccccc3F)cc2C1,train,8,0,1,251885
pos,POS-C006078,CCC(=O)N1N=C(c2ccco2)CC1c1ccc2nccnc2c1,train,8,0,1,204735
pos,POS-C006079,CCC(=O)N1c2ccc(Br)cc2-c2nnc(SC)nc2OC1c1ccsc1,train,5,0,1,201178
pos,POS-C006080,CCC(=O)N1c2ccccc2-c2nnc(SC)nc2OC1CC,train,5,0,1,135599
pos,POS-C006081,CCC(=O)N=c1n(C)c2ccccc2n1CCOc1ccccc1,train,16,0,1,255839
pos,POS-C006083,CCC(=O)NC(C)C(=O)Nc1cccc(-c2n[nH]c(=O)[nH]2)c1,train,10,0,1,510353
pos,POS-C006084,CCC(=O)NC/C=C1/CCc2ccc3c(c21)CCO3,train,5,0,1,518934
pos,POS-C006085,CCC(=O)NC1CCC(N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1,train,4,0,1,413084
pos,POS-C006086,CCC(=O)NC1CCc2cccc(OC)c2C1,train,5,0,1,74575
pos,POS-C006090,CCC(=O)NC[C@@H]1C[C@H]1c1cccc2c1CCO2,train,13,0,1,104505
pos,POS-C006091,CCC(=O)NC[C@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)N/C(C)=C\C(=O)c1ccc(C(F)(F)F)cc1,train,7,0,1,414930
pos,POS-C006092,CCC(=O)NCc1ccc(-c2noc(C3CCN(C(C)=O)CC3)n2)s1,train,5,0,1,188748
pos,POS-C006093,CCC(=O)NCc1cccc(-n2cc(C3CCCC3)nn2)c1,train,7,0,1,187480
pos,POS-C006095,CCC(=O)NCc1cn(-c2cccc(C(F)(F)F)c2)nn1,train,8,0,1,39911
pos,POS-C006096,CCC(=O)NCc1cn(C(C)c2ccc(C(F)(F)F)cc2)nn1,train,8,0,1,95574
pos,POS-C006097,CCC(=O)NCc1nc2c(n1C)CN(C(=O)c1cccc(Br)c1)CC2,train,5,0,1,219960
pos,POS-C006098,CCC(=O)NCc1nc2c(n1C)CN(S(=O)(=O)c1ccc(F)cc1F)CC2,train,8,0,1,179002
pos,POS-C006099,CCC(=O)NCc1nc2c(n1CC)CN(C(=O)c1ccccc1C(F)(F)F)CC2,train,7,0,1,288900
pos,POS-C006100,CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,train,5,0,1,246698
pos,POS-C006101,CCC(=O)NS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Br)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)c1,train,4,0,1,361623
pos,POS-C006102,CCC(=O)N[C@@H]1CC[C@H](C(=O)O)C1,train,8,0,1,442970
pos,POS-C006103,CCC(=O)N[C@H]1CC[C@@H](C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1,train,5,0,1,354819
pos,POS-C006104,CCC(=O)Nc1c(C)cccc1C(=O)O,train,5,0,1,14932
pos,POS-C006105,CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)C[S+]([O-])C2,train,5,0,1,453784
pos,POS-C006106,CCC(=O)Nc1cc(C(=O)OCC(=O)c2cccs2)ccc1C,train,5,0,1,169726
pos,POS-C006108,CCC(=O)Nc1ccc(-c2nc3c(C)cccc3c(=O)o2)cc1,train,8,0,1,204166
pos,POS-C006109,CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2ccc(C)s2)cc1,train,5,0,1,524140
pos,POS-C006110,CCC(=O)Nc1ccc(C(=O)N/N=C/c2c[nH]c3ccccc23)cc1,train,8,0,1,247068
pos,POS-C006111,CCC(=O)Nc1ccc(C(=O)N/N=C/c2sccc2C)cc1,train,8,0,1,517479
pos,POS-C006113,CCC(=O)Nc1ccc(C)cc1C(=O)O,train,5,0,1,14972
pos,POS-C006114,CCC(=O)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1,train,5,0,1,27468
pos,POS-C006115,CCC(=O)Nc1ccc(NC(=O)CC2OC(=O)c3ccccc32)cc1,train,5,0,1,246513
pos,POS-C006116,CCC(=O)Nc1ccc(NC(=O)CCc2ccccc2Cl)cc1,train,5,0,1,212421
pos,POS-C006117,CCC(=O)Nc1ccc(NC(=O)c2cc(C(F)(F)F)nn2C)cc1,train,5,0,1,89968
pos,POS-C006118,CCC(=O)Nc1ccc(OC(=O)c2ccc(Br)o2)cc1,train,5,0,1,453385
pos,POS-C006120,CCC(=O)Nc1ccc(SCc2nnc(-c3ccccc3)o2)cc1,train,8,0,1,207290
pos,POS-C006121,CCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1OC)C(C(=O)N1CCCCC1)C2,train,5,0,1,387941
pos,POS-C006122,CCC(=O)Nc1cccc(C(=O)N2CCCC(C(=O)O)C2)c1,train,5,0,1,142797
pos,POS-C006123,CCC(=O)Nc1cccc(C(=O)O)c1,train,8,0,1,1936
pos,POS-C006124,CCC(=O)Nc1cccc(NC(=S)NC(=O)C2CCCCC2)c1,train,8,0,1,189885
pos,POS-C006125,CCC(=O)Nc1cccc(OCc2cccnc2)c1,train,8,0,1,93324
pos,POS-C006127,CCC(=O)Nc1ccccc1-c1nc2cc(Cl)ccc2[nH]c1=O,train,13,0,2,158723
pos,POS-C006128,CCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3)cc2s1,train,8,0,1,516090
pos,POS-C006129,CCC(=O)Nc1nn(CC(C)C)c2nc3ccc(OC)cc3cc12,train,14,0,2,225426
pos,POS-C006130,CCC(=O)Nc1nnc(SCC(=O)c2ccc3c(c2)Cc2ccccc2-3)s1,train,5,0,1,276752
pos,POS-C006132,CCC(=O)Nc1nonc1-c1nc2ccccc2n1CC(C)C,train,8,0,1,140034
pos,POS-C006133,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,train,13,0,1,400468
pos,POS-C006134,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(F)[C@@H](O)C[C@@]21C,train,13,0,1,400525
pos,POS-C006139,CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,train,10,0,1,419898
pos,POS-C006140,CCC(=O)O[C@]1(C(=O)CCl)[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,12,0,1,380998
pos,POS-C006141,CCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,10,0,1,380520
pos,POS-C006142,CCC(=O)O[C@]1(C(=O)SCF)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,13,0,1,380554
pos,POS-C006146,CCC(=O)c1cc2c(cc1OC)OCO2,train,8,0,1,13840
pos,POS-C006147,CCC(=O)c1ccc(OCC(O)CNC2CCCCCC2)cc1,train,8,0,1,272211
pos,POS-C006149,CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,train,8,0,1,292888
pos,POS-C006150,CCC(C#N)(CC)c1nc(Cc2cccc(S(N)(=O)=O)c2)no1,train,5,0,1,100871
pos,POS-C006151,CCC(C(=O)N(C)C1CN(c2ccccn2)C1)c1ccccc1,train,8,0,1,261815
pos,POS-C006152,CCC(C(=O)N(C)c1nnc(-c2ccccc2)s1)c1ccccc1,train,8,0,1,249942
pos,POS-C006153,CCC(C(=O)N1CC(Cn2nc(C)ccc2=O)C1)c1ccccc1,train,8,0,1,480424
pos,POS-C006156,CCC(C(=O)N1CC(n2nc(C)nc2C)C1)N1CCCC1=O,train,5,0,1,112895
pos,POS-C006158,CCC(C(=O)N1CCC(c2nnc(C3CC3)o2)CC1)c1ccccc1,train,8,0,1,294956
pos,POS-C006159,CCC(C(=O)N1CCCN(C2CCOC2)CC1)c1ccccc1,train,7,0,1,271186
pos,POS-C006160,CCC(C(=O)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1)c1ccccc1,train,8,0,1,379604
pos,POS-C006161,CCC(C(=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1)c1ccccc1,train,8,0,1,343348
pos,POS-C006163,CCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)n1nnc2ccccc2c1=O,train,8,0,1,312445
pos,POS-C006164,CCC(C(=O)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1)c1ccccc1,train,8,0,1,281715
pos,POS-C006166,CCC(C(=O)N1CCN(c2nccs2)C(=O)C1)c1ccccc1,train,8,0,1,524132
pos,POS-C006167,CCC(C(=O)N1CCc2c(cnc3cc(C)nn23)C1)c1ccccc1,train,8,0,1,539542
pos,POS-C006169,CCC(C(=O)N1C[C@@H](OC)C[C@H]1CO)c1ccccc1,train,8,0,1,151921
pos,POS-C006171,CCC(C(=O)NC1CCCN(c2cccnn2)C1)c1ccc(OC)cc1,train,8,0,1,296809
pos,POS-C006172,CCC(C(=O)NC1CCN(C)C1c1ccc(Cl)cc1)N(C)C,train,8,0,1,195351
pos,POS-C006173,CCC(C(=O)NC1CCc2nc(N(C)C)ncc2C1)c1ccccc1,train,8,0,1,540288
pos,POS-C006175,CCC(C(=O)NCC(OC)c1ccccc1OC)c1ccccc1,train,5,0,1,295987
pos,POS-C006176,CCC(C(=O)NCC(c1ccsc1)n1cccn1)c1ccccc1,train,8,0,1,256768
pos,POS-C006177,CCC(C(=O)NCC1CCN(CC(F)(F)F)CC1)c1ccccc1,train,8,0,1,232702
pos,POS-C006178,CCC(C(=O)NCCC(O)c1ccc2c(c1)OCO2)c1ccccc1,train,5,0,1,291390
pos,POS-C006179,CCC(C(=O)NCCNc1ccc(-n2cccc2)nn1)c1ccccc1,train,8,0,1,290320
pos,POS-C006180,CCC(C(=O)NCCc1ccc(-c2ccnn2C)cc1)c1ccccc1,train,5,0,1,339286
pos,POS-C006181,CCC(C(=O)NCCc1ccc(C(C)=O)s1)c1ccccc1,train,8,0,1,222687
pos,POS-C006182,CCC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)c1ccccc1,train,5,0,1,224747
pos,POS-C006183,CCC(C(=O)NCCc1csc(-n2cccn2)n1)c1ccccc1,train,9,0,1,219456
pos,POS-C006188,CCC(C(=O)NCCn1cnc(C2CC2)cc1=O)c1ccccc1,train,8,0,1,480453
pos,POS-C006189,CCC(C(=O)NCc1cc(-c2ccccn2)nn1C)c1ccccc1,train,8,0,1,539550
pos,POS-C006190,CCC(C(=O)NCc1cc(-c2ccco2)n(C)n1)c1ccccc1,train,8,0,1,256025
pos,POS-C006191,CCC(C(=O)NCc1cc(-c2ccoc2)cs1)c1ccccc1,train,8,0,1,250585
pos,POS-C006193,CCC(C(=O)NCc1ccc(-c2ccoc2)nc1)c1ccccc1,train,8,0,1,282391
pos,POS-C006194,CCC(C(=O)NCc1ccc(-c2ccoc2)o1)c1ccccc1,train,8,0,1,250687
pos,POS-C006195,CCC(C(=O)NCc1cccnc1-c1ccsc1)c1ccccc1,train,5,0,1,282789
pos,POS-C006199,CCC(C(=O)NCc1nccc(N2CCCCC2)n1)c1ccccc1,train,8,0,1,540265
pos,POS-C006200,CCC(C(=O)NCc1nccnc1-c1cccs1)c1ccccc1,train,8,0,1,249916
pos,POS-C006202,CCC(C(=O)Nc1c2c(nn1C(C)(C)C)CSC2)c1ccccc1,train,5,0,1,267402
pos,POS-C006203,CCC(C(=O)Nc1cc(-c2cn3nc(OC)ccc3n2)ccc1OC)c1ccccc1,train,8,0,1,365719
pos,POS-C006205,CCC(C(=O)Nc1ccc(C)cc1)N1CCC(c2ccn(C)n2)CC1,train,5,0,1,299111
pos,POS-C006208,CCC(C(=O)Nc1ccccc1Cc1nc(C)no1)c1ccccc1,train,8,0,1,284939
pos,POS-C006209,CCC(C(=O)Nc1ccccc1NC(=O)c1ccco1)c1ccccc1,train,8,0,1,308595
pos,POS-C006210,CCC(C(=O)Nc1cnn(-c2ncc(N(C)C)cn2)c1)c1ccccc1,train,5,0,1,260684
pos,POS-C006212,CCC(C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1,train,8,0,1,478487
pos,POS-C006214,CCC(C(=O)Nc1ncn(CC(=O)N2CCCCCC2)n1)c1ccccc1,train,7,0,1,298140
pos,POS-C006216,CCC(C(=O)Nc1sc2c(c1C(N)=O)CCCC2)c1ccccc1,train,5,0,1,534787
pos,POS-C006219,CCC(C(=O)O)N(C)C(=O)c1ccc(C)cc1Cl,train,5,0,1,507665
pos,POS-C006220,CCC(C(=O)O)N(C)C(=O)c1ccc(Cl)c(F)c1,train,5,0,1,24984
pos,POS-C006222,CCC(C(=O)O)c1c(C)noc1C,train,8,0,1,442200
pos,POS-C006225,CCC(C(=O)O)n1cc(Cl)cn1,train,5,0,1,434148
pos,POS-C006226,CCC(C(=O)O)n1ccc(C)n1,train,8,0,1,558443
pos,POS-C006227,CCC(C(=O)O)n1cccn1,train,8,0,1,557683
pos,POS-C006230,CCC(C(=O)O)n1nccc1C,train,8,0,1,558435
pos,POS-C006231,CCC(C(=O)OC)C(=O)N1CCC(C)C(OC)C1,train,8,0,1,53379
pos,POS-C006232,CCC(C(=O)OC)n1cnc2c(nnn2-c2ccccc2)c1=O,train,8,0,1,513023
pos,POS-C006233,CCC(C)(C#CCN1CCOCC1)OCCOCc1ccccc1,train,16,0,1,300647
pos,POS-C006236,CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)OCCCc1cccnc1,train,8,0,1,298961
pos,POS-C006237,CCC(C)(C)C(=O)N(O)Cc1ccccc1,train,5,0,1,50683
pos,POS-C006238,CCC(C)(C)C(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,train,8,0,1,144086
pos,POS-C006239,CCC(C)(C)C(=O)OC1=C(c2ccc(Cl)cc2Cl)C(=O)OC12CCCCC2,train,4,0,1,316776
pos,POS-C006240,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,5,0,1,382855
pos,POS-C006241,CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,train,8,0,1,382717
pos,POS-C006242,CCC(C)(C)C1CCC2(CC1)N=C(S)N(CCC(C)C)N2,train,5,0,1,197928
pos,POS-C006243,CCC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C(=O)OC)C1,train,5,0,1,300663
pos,POS-C006245,CCC(C)(C)CNC(=O)N1CCS(=O)(=NS(C)(=O)=O)CC1,train,5,0,1,34184
pos,POS-C006250,CCC(C)(C)OCC(O)CN1CCN(CCO)CC1,train,16,0,1,80054
pos,POS-C006251,CCC(C)(C)c1ccc(C(=O)Nc2nc(C)n(C)n2)cc1,train,8,0,1,148803
pos,POS-C006252,CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1,train,16,0,1,327384
pos,POS-C006256,CCC(C)(OC(C)=O)C(=O)O[C@H]1[C@H](OC(C)=O)C[C@@H]2[C@@](C)([C@@H]3C[C@H]4C=CO[C@H]4O3)[C@H](C)C[C@H](OC(C)=O)[C@@]2(COC(C)=O)[C@@]12CO2,train,5,0,1,413383
pos,POS-C006258,CCC(C)/C=C(C)/C=C/C(=O)C1CCC(O)C(C)(O)C1=O,train,5,0,1,196269
pos,POS-C006259,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2(O)C(OC)O1,train,8,0,1,294483
pos,POS-C006261,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2=CO1,train,5,0,1,261420
pos,POS-C006262,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1,train,8,0,1,490762
pos,POS-C006263,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1,train,8,0,1,316985
pos,POS-C006264,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,8,0,1,368531
pos,POS-C006265,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,8,0,1,378710
pos,POS-C006266,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,8,0,1,387127
pos,POS-C006268,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,train,8,0,1,550735
pos,POS-C006269,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O,train,5,0,1,497053
pos,POS-C006270,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCN1C=C2C(=O)C(C)(OC(C)=O)C(=O)C(Cl)=C2C=C1/C=C/C(C)=C/C(C)CC,train,5,0,1,422853
pos,POS-C006271,CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C(C)(O)C(OC(C)=O)C2CO1,train,5,0,1,324957
pos,POS-C006273,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,train,5,0,1,404725
pos,POS-C006275,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,8,0,1,421971
pos,POS-C006277,CCC(C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C=CC(C)(C)O2,train,8,0,1,376344
pos,POS-C006278,CCC(C)C(C(=O)NCCn1cccc1)N1Cc2ccccc2C1=O,train,8,0,1,294967
pos,POS-C006280,CCC(C)C(C(=O)Nc1n[nH]c(CCC2CCCC2)n1)n1cnnn1,train,8,0,1,465223
pos,POS-C006281,CCC(C)C(C(=O)O)N1Cc2c(OCC=C(C)C)c(C)c(OC)c(C(=O)O)c2C1=O,train,5,0,1,344903
pos,POS-C006282,CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,train,5,0,1,548397
pos,POS-C006284,CCC(C)C(CO)NC(=O)c1cccc(Nc2ncccn2)c1,train,13,0,2,187839
pos,POS-C006286,CCC(C)C(N)C(=O)NCCN1CCOCC1,train,24,0,1,34136
pos,POS-C006287,CCC(C)C(NC(=O)NCc1ccccc1)c1nc2ccccc2[nH]1,train,8,0,1,539920
pos,POS-C006288,CCC(C)C(NC(=O)Nc1ccccc1)c1nc2ccccc2[nH]1,train,8,0,1,259692
pos,POS-C006289,CCC(C)C(NC(=O)c1ccc2c(c1)OCO2)C(=O)Nc1nc2ccccc2[nH]1,train,8,0,1,313943
pos,POS-C006291,CCC(C)C(NC(C)=O)c1cc(OC)cc(=O)o1,train,5,0,1,50750
pos,POS-C006293,CCC(C)C(O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC,train,8,0,1,408052
pos,POS-C006295,CCC(C)C(O)C(C)(O)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2CO1,train,5,0,1,269932
pos,POS-C006296,CCC(C)C(O)C(C)(O)/C=C/C1=CC2=CC(=O)C(C)(O)C(O)C2CO1,train,5,0,1,271756
pos,POS-C006297,CCC(C)C(OC(C)=O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC)C(C)CC,train,5,0,1,418693
pos,POS-C006298,CCC(C)C(OC(C)=O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC,train,8,0,1,412156
pos,POS-C006299,CCC(C)C1=NN(c2ccc(C(F)(F)F)nn2)C(=O)C1,train,8,0,1,25306
pos,POS-C006300,CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(C)O)NC(=O)C2CCCCN2C1=O,train,8,0,1,409865
pos,POS-C006301,CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(O)CO)NC(=O)C2CCCCN2C1=O,train,5,0,1,409886
pos,POS-C006302,CCC(C)C1NC(=O)C2C(C)CCN2C(=O)C(CC(O)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,train,5,0,1,407808
pos,POS-C006304,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,8,0,1,407690
pos,POS-C006306,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,15,0,1,404701
pos,POS-C006307,CCC(C)C1NC(=O)C2CCCN2C(=O)C(NC(C)=O)C(C)OC(=O)C(Cc2ccc(OC)cc2)N(C)C(=O)C2CCCN2C(=O)C(C(C)C)NC1=O,train,8,0,1,418350
pos,POS-C006309,CCC(C)C1NC(=O)c2c1n(C)c1ccccc1c2=O,train,5,0,1,134507
pos,POS-C006310,CCC(C)CC(=O)OC1C(=O)C(CO)=CC(O)C1C(C)C,train,5,0,1,154462
pos,POS-C006312,CCC(C)CC(C)CC(CO)CC(C)/C=C(C)/C=C(/CC(C)C(=O)O)C(=O)O,train,5,0,1,361287
pos,POS-C006313,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,train,5,0,1,425107
pos,POS-C006314,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,6,0,1,425270
pos,POS-C006315,CCC(C)CCC(O)CC(=O)OC(CCCCC(C)C)CC(=O)NC(CO)C(=O)O,train,8,0,1,347367
pos,POS-C006320,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1,train,8,0,1,310092
pos,POS-C006322,CCC(C)N(CC(=O)O)C(=O)c1ccc(F)cc1,train,5,0,1,507799
pos,POS-C006323,CCC(C)N(CC(=O)OC)C(=O)c1nn(-c2ccc(C(C)C)cc2)cc1O,train,8,0,1,298021
pos,POS-C006325,CCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc21,train,5,0,1,414204
pos,POS-C006326,CCC(C)NC(=O)C(C)N1CCC(c2c[nH]c3ccccc23)CC1,train,8,0,1,299978
pos,POS-C006327,CCC(C)NC(=O)C1CCN(S(=O)(=O)c2cn(C(C)C)cn2)CC1,train,8,0,1,155028
pos,POS-C006329,CCC(C)NC(=O)CCCn1nc(-c2cccs2)ccc1=O,train,8,0,1,520120
pos,POS-C006330,CCC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=O)n(Cc3cccc(OC)c3)nc12,train,5,0,1,549215
pos,POS-C006331,CCC(C)NC(=O)CN1CCN(C(=O)c2ccc(S(=O)(=O)NCC3CCCO3)cc2)CC1,train,8,0,1,346783
pos,POS-C006333,CCC(C)NC(=O)Cn1c(=O)cc(-c2nc(C(C)C)no2)c2ccccc21,train,5,0,1,293316
pos,POS-C006335,CCC(C)NC(=O)Cn1cnc2c(sc3nc(C)cc(C)c32)c1=O,train,5,0,1,524964
pos,POS-C006336,CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,train,10,0,1,452350
pos,POS-C006337,CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,train,10,0,2,451342
pos,POS-C006338,CCC(C)NC(=O)NCC(C)N1CCc2ccccc21,train,8,0,1,153450
pos,POS-C006339,CCC(C)NC(=O)c1cc(S(N)(=O)=O)c(C)s1,train,5,0,1,5243
pos,POS-C006340,CCC(C)NC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C,train,15,0,2,181033
pos,POS-C006342,CCC(C)NC(=O)c1ccc(COc2ccc(Cl)cc2)o1,train,8,0,1,133623
pos,POS-C006343,CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1,train,5,0,1,536762
pos,POS-C006344,CCC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccccc1,train,8,0,1,180279
pos,POS-C006345,CCC(C)NC(=O)c1nn(-c2ccc(OC)cc2)c(OC)cc1=O,train,8,0,1,183938
pos,POS-C006346,CCC(C)NC(=O)c1nn(C)cc1I,train,8,0,1,442325
pos,POS-C006348,CCC(C)NS(=O)(=O)c1c(C)[nH]c(C)c1-c1nnc(C)o1,train,9,0,1,51675
pos,POS-C006349,CCC(C)NS(=O)(=O)c1ccc(OCC(=O)NCc2ccncc2)cc1,train,8,0,1,228697
pos,POS-C006350,CCC(C)Nc1nc(N(C)C)nc(-n2cnc(SC)n2)n1,train,8,0,1,32852
pos,POS-C006351,CCC(C)Nc1nc(NC(C)(C)C)nc(N2CCOCC2)n1,train,16,0,1,115273
pos,POS-C006352,CCC(C)Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N(CC)CC)n1,train,8,0,1,76585
pos,POS-C006353,CCC(C)Nc1ncnc2c1cnn2Cc1ccc(Cl)cc1,train,8,0,1,133460
pos,POS-C006355,CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,train,8,0,1,543318
pos,POS-C006356,CCC(C)Oc1ccc(NC(=O)N2CCCn3nc(N)cc3C2)cc1,train,8,0,1,233780
pos,POS-C006357,CCC(C)Oc1ccc(OCCSc2nc3ccccc3[nH]2)cc1,train,8,0,1,534839
pos,POS-C006360,CCC(C)Sc1nnc(-c2cn(C)nc2OC)n1CCOC,train,8,0,1,78792
pos,POS-C006361,CCC(C)Sc1nnc(-c2nn(Cc3ccccc3)c(=O)c3ccccc23)o1,train,8,0,1,308988
pos,POS-C006362,CCC(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1,train,8,0,1,313765
pos,POS-C006363,CCC(C)[C@@H](CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1,train,5,0,1,521316
pos,POS-C006364,CCC(C)[C@@H]1NC(=O)[C@@H](C(C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]2CSSC[C@@H](NC1=O)C(=O)N2,train,5,0,1,361212
pos,POS-C006365,CCC(C)[C@H](NC(=O)N1CCCc2ccccc21)C(=O)O,train,8,0,1,148314
pos,POS-C006366,CCC(C)[C@H](NC(=O)N1CCN(C(=O)N[C@H](C(=O)O)C(C)CC)CC1)C(=O)O,train,5,0,1,238114
pos,POS-C006367,CCC(C)[C@H](NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OC,train,6,0,1,380543
pos,POS-C006368,CCC(C)[C@H](NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)OC,train,8,0,1,381504
pos,POS-C006369,CCC(C)[C@H](NC(=O)NCc1ccccc1)C(=O)OC,train,5,0,1,110315
pos,POS-C006370,CCC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(F)cc2)o1,train,5,0,1,268195
pos,POS-C006371,CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@@H](OC)[C@H](NC)[C@@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,train,8,0,1,556759
pos,POS-C006372,CCC(C)c1ccc(Cn2c(C(C)O)nc3ccccc32)cc1,train,8,0,1,292177
pos,POS-C006373,CCC(C)c1ccc(NC(=O)CSc2ncccn2)cc1,train,5,0,1,139713
pos,POS-C006374,CCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,train,5,0,1,262991
pos,POS-C006375,CCC(C)c1ccc(NC(=O)Cn2nc(C(F)F)cc2C)cc1,train,8,0,1,182353
pos,POS-C006376,CCC(C)c1ccc(NC(=O)c2cc3ccccc3c(=O)o2)cc1,train,5,0,1,280921
pos,POS-C006377,CCC(C)c1ccc(OCC(=O)Nc2ccc3c(c2)OCCO3)cc1,train,8,0,1,291366
pos,POS-C006378,CCC(C)c1ccc(OCC(=O)Nc2nnn(CC)n2)cc1,train,8,0,1,109140
pos,POS-C006379,CCC(C)c1ccccc1NC(=O)c1ccc2nsnc2c1,train,8,0,1,168576
pos,POS-C006380,CCC(C)c1ccccc1NC(=S)NC(=O)c1cccs1,train,5,0,1,135373
pos,POS-C006381,CCC(C)c1ccccc1OC(=O)NC,train,5,0,1,30747
pos,POS-C006384,CCC(C)n1c(-c2ccc(C)cc2)nc2nc3ccccc3nc21,train,8,0,1,282814
pos,POS-C006386,CCC(C)n1cc(Cl)c(C(=O)O)n1,train,5,0,1,435258
pos,POS-C006387,CCC(C)n1ccc(C(=O)O)n1,train,8,0,1,558504
pos,POS-C006388,CCC(C)n1nc(C(=O)N2CCOc3ccc(OC)cc32)cc1C,train,8,0,1,228157
pos,POS-C006390,CCC(C)n1nc(NC(=O)N2CCCN(C(=O)C(C)C)CC2)cc1C,train,5,0,1,238022
pos,POS-C006391,CCC(C)n1nc(NC(=O)Nc2c(C)nn(C)c2C)cc1C,train,8,0,1,114002
pos,POS-C006393,CCC(C)n1nc(NC(=O)c2scnc2C)cc1C,train,8,0,1,49505
pos,POS-C006395,CCC(C)n1ncc(C(=O)O)c1C,train,7,0,1,442474
pos,POS-C006397,CCC(C)n1ncc2c(-c3nc(-c4cnc5cnccn45)no3)cc(C)nc21,train,5,0,1,247592
pos,POS-C006398,CCC(C)n1ncc2c(C(=O)Nc3c(C)nn(C)c3C)cc(C)nc21,train,8,0,1,232248
pos,POS-C006399,CCC(C)n1ncc2c(C(=O)O)cc(C)nc21,train,8,0,1,27634
pos,POS-C006400,CCC(C)n1ncc2cc(C(=O)O)cnc21,train,8,0,1,14421
pos,POS-C006402,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,train,12,0,1,414957
pos,POS-C006403,CCC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCc3c[nH]c4ccccc34)ccc21,train,8,0,1,547855
pos,POS-C006404,CCC(C)n1nnc2cc(S(=O)(=O)N3CCC(C(=O)NCc4cccnc4)CC3)ccc21,train,5,0,1,343697
pos,POS-C006405,CCC(CC#N)NC(=O)c1nnc2ccc(Br)cn12,train,5,0,1,449187
pos,POS-C006406,CCC(CC(=O)N1CCC(O)(c2nn[nH]n2)CC1)c1ccccc1,train,5,0,1,191169
pos,POS-C006407,CCC(CC(=O)Nc1c(C)ccn(C)c1=O)c1ccc(OC)cc1,train,8,0,1,264056
pos,POS-C006408,CCC(CC(F)(F)F)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cn1,train,8,0,1,48595
pos,POS-C006409,CCC(CC)(C1=N[C@@H](Cc2ccccc2)CO1)C1=N[C@@H](Cc2ccccc2)CO1,train,5,0,1,379813
pos,POS-C006412,CCC(CC)(CNC(=O)N1CCC(C)(C(=O)O)C1)OC,train,5,0,1,79889
pos,POS-C006414,CCC(CC)(CO)CNC(=O)Nc1ncn(Cc2ccccc2)n1,train,5,0,1,194981
pos,POS-C006416,CCC(CC)(CO)NCc1cn(-c2ccc(F)c(Cl)c2)nn1,train,8,0,1,105174
pos,POS-C006417,CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1,train,6,0,1,415389
pos,POS-C006418,CCC(CC)(NC(=O)Cn1ccc2ccccc2c1=O)C(=O)OC,train,5,0,1,224788
pos,POS-C006419,CCC(CC)C(=O)N1CCC(Cc2nnc(-c3ccccc3)o2)CC1,train,8,0,1,297898
pos,POS-C006420,CCC(CC)C(=O)N1CCC(NC(=O)N(CC)CC)CC1,train,7,0,1,155369
pos,POS-C006422,CCC(CC)C(=O)N1CCC(NC(=O)Nc2ccc(Oc3cccnc3)nc2)CC1,train,8,0,1,344683
pos,POS-C006423,CCC(CC)C(=O)N1CCCC(COc2ccc(C(=O)N3CCC(C)CC3)cc2)C1,train,8,0,1,382688
pos,POS-C006427,CCC(CC)C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12,train,5,0,1,357644
pos,POS-C006428,CCC(CC)C(=O)NCCNc1ccc(-n2cccn2)nn1,train,5,0,1,111506
pos,POS-C006429,CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,train,16,0,2,531799
pos,POS-C006430,CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)N(CC)C(=O)CO3)c(C)s1,train,8,0,1,295118
pos,POS-C006432,CCC(CC)C(=O)Nc1nc2ccccc2n1CCc1ccccn1,train,8,0,1,539787
pos,POS-C006433,CCC(CC)C(=O)Nc1nnc(-c2ccc(OC)c(OC)c2)s1,train,8,0,1,145841
pos,POS-C006434,CCC(CC)C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,train,8,0,1,463781
pos,POS-C006436,CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1,train,5,0,1,316220
pos,POS-C006437,CCC(CC)C1CC(NS(=O)(=O)c2cn(C)nn2)CCO1,train,5,0,1,452942
pos,POS-C006440,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,train,8,0,1,395668
pos,POS-C006441,CCC(CC)N1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1,train,7,0,1,369309
pos,POS-C006445,CCC(CC)Nc1ccc2nnc(-c3ccccn3)n2n1,train,8,0,1,101298
pos,POS-C006446,CCC(CC)Nc1ncnc2c1nnn2CC1CC1,train,8,0,1,452764
pos,POS-C006447,CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O,train,13,0,1,79129
pos,POS-C006450,CCC(CC)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1,train,5,0,1,153697
pos,POS-C006452,CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,train,5,0,1,463611
pos,POS-C006454,CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21,train,5,0,1,356007
pos,POS-C006457,CCC(CC)n1nc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)cc1C,train,8,0,1,237866
pos,POS-C006458,CCC(CC)n1nc(C)cc1C(=O)N(C)C1CCCc2c1cnn2C,train,8,0,1,272041
pos,POS-C006460,CCC(CC)n1nc(C)cc1C(=O)N1CC[S+]([O-])CC1,train,8,0,1,455555
pos,POS-C006463,CCC(CC)n1nccc1C(=O)N1CC(C)Oc2ncccc21,train,8,0,1,187648
pos,POS-C006465,CCC(CC1CCC(C(C)C(=O)O)O1)OC(=O)C(C)C1CCC(CC(C)=O)O1,train,8,0,1,327338
pos,POS-C006466,CCC(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)C(C)(C)O,train,8,0,1,273356
pos,POS-C006468,CCC(CNC(=O)[C@H]1CCCC(=O)N1)N1CCc2ccccc2C1,train,8,0,1,270080
pos,POS-C006469,CCC(CNC(=O)c1ccc2c(n1)CNCC2)C(=O)O,train,5,0,1,73647
pos,POS-C006472,CCC(CNc1cc(C)nc2ncnn12)(OC)c1ccccc1,train,16,0,1,184325
pos,POS-C006473,CCC(CNc1ncnc2c1ncn2C)(OC)c1ccccc1,train,8,0,1,184423
pos,POS-C006474,CCC(CNc1ncnc2cnccc12)(OC)c1ccccc1,train,8,0,1,218390
pos,POS-C006476,CCC(CO)NC(=O)c1ccc2c(N)ncnc2c1,train,8,0,1,45907
pos,POS-C006477,CCC(CO)NC(=O)c1ccccc1C(=O)c1ccc(Cl)cc1,train,5,0,1,209118
pos,POS-C006479,CCC(CO)NCc1ccc(OCc2ccc3c(c2)OCO3)cc1,train,5,0,1,263442
pos,POS-C006481,CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,train,16,0,1,546297
pos,POS-C006482,CCC(COC(=O)c1ccccc1C)NC(=O)c1ccccc1C,train,5,0,1,291155
pos,POS-C006485,CCC(Cc1ccccc1)c1nc(-c2cccnc2)no1,train,8,0,1,167098
pos,POS-C006487,CCC(F)(F)C(C)(C)CN[C@@H]1CC(Cn2ccnc2)C[C@H]1O,train,8,0,1,154513
pos,POS-C006488,CCC(N)(C(=O)O)c1cccc(Cl)c1,train,8,0,1,2407
pos,POS-C006489,CCC(N)(C(=O)O)c1ccccc1,train,5,0,1,3667
pos,POS-C006490,CCC(N)(CC)C(=O)NC(CC(=O)O)c1ccccc1,train,5,0,1,110279
pos,POS-C006492,CCC(NC(=O)C(C)n1cccn1)(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,462432
pos,POS-C006493,CCC(NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,train,8,0,1,350467
pos,POS-C006494,CCC(NC(=O)C1CCCN(S(C)(=O)=O)C1)c1ccc(C)cc1,train,5,0,1,471431
pos,POS-C006495,CCC(NC(=O)C1CCCN1)C(=O)OC,train,5,0,1,5833
pos,POS-C006499,CCC(NC(=O)CC(NC(=O)C(CO)NC(=O)C(CC)NC(=O)c1ccc[nH]1)c1ccccc1)C(=O)O,train,8,0,1,381541
pos,POS-C006500,CCC(NC(=O)CC1C=CS(=O)(=O)C1)C1CCCCC1,train,5,0,1,114559
pos,POS-C006502,CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,458893
pos,POS-C006503,CCC(NC(=O)Cc1c(C)nn(C)c1C)(C(=O)O)c1ccc(Cl)cc1,train,8,0,1,223368
pos,POS-C006504,CCC(NC(=O)Cc1cccc(C(=O)O)c1)c1c(C)nn(C)c1C,train,8,0,1,228149
pos,POS-C006507,CCC(NC(=O)N1CC2COCC(C1)O2)c1ccc(C(C)C)cc1,train,8,0,1,271210
pos,POS-C006508,CCC(NC(=O)N1CCN(c2cccnn2)CC1)c1ccc(C)cc1,train,8,0,1,267534
pos,POS-C006509,CCC(NC(=O)N1CCS(=O)(=O)CC1)c1nc(C)cs1,train,5,0,1,450669
pos,POS-C006510,CCC(NC(=O)Nc1sc2c(c1C(N)=O)CCC2)(C(F)(F)F)C(F)(F)F,train,5,0,1,63727
pos,POS-C006511,CCC(NC(=O)c1cc(=O)[nH]n1C)C1CCCCC1,train,5,0,1,78631
pos,POS-C006512,CCC(NC(=O)c1cc(C)[nH]n1)(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,92155
pos,POS-C006513,CCC(NC(=O)c1cc(C2CC2)on1)(C(=O)OC)c1ccc(Cl)cc1,train,5,0,1,212577
pos,POS-C006514,CCC(NC(=O)c1ccc(C)cc1C)c1c(C)noc1C,train,8,0,1,186514
pos,POS-C006516,CCC(NC(=O)c1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1=O)c1cccs1,train,5,0,1,375966
pos,POS-C006520,CCC(NC(=O)c1cnn(C)c1C)c1ccc2c(c1)OCCO2,train,5,0,1,183259
pos,POS-C006521,CCC(NC(=O)c1ncoc1C)(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,456842
pos,POS-C006524,CCC(NC1CCN(CC(=O)NC)CC1)c1ccccc1,train,8,0,1,196331
pos,POS-C006525,CCC(NC[C@H](O)c1ccc(Cl)cc1)c1ccc(OC)cc1,train,5,0,1,223533
pos,POS-C006526,CCC(Nc1ccc(C)cc1C)C(=O)N/N=C/c1cccc(C)n1,train,16,0,2,264735
pos,POS-C006527,CCC(O)(C(=O)N1CCC(C(=O)N2CCOCC2)CC1)c1cccc(Cl)c1,train,5,0,1,297551
pos,POS-C006528,CCC(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,train,8,0,1,192064
pos,POS-C006529,CCC(O)C(C)C1CCC(C(C)C(=O)O)O1,train,5,0,1,33836
pos,POS-C006530,CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1,train,8,0,1,327631
pos,POS-C006532,CCC(O)CC1CCC(C(C)C(=O)OC(CC)CC2CCC(C(C)C(=O)O)O2)O1,train,8,0,1,347307
pos,POS-C006533,CCC(O)CN1CCN(C(=O)Nc2cccc(OC)n2)CC1,train,5,0,1,460394
pos,POS-C006535,CCC(O)c1nc2ccccc2n1CCCCOc1ccc(C)cc1,train,5,0,1,488104
pos,POS-C006536,CCC(O)c1oc(=O)cc(OC)c1CO,train,8,0,1,4800
pos,POS-C006537,CCC(OC1CCCC1)C(=O)NCC1(N2CCCCC2)CCN(C)CC1,train,8,0,1,327737
pos,POS-C006538,CCC(OC1CCCCC1)C(=O)NC(C)c1nnc2n1CCCC2,train,8,0,1,237795
pos,POS-C006541,CCC(Oc1cccc(C)c1)C(=O)Nc1c(C)cc(C)cc1C,train,5,0,1,295888
pos,POS-C006542,CCC(Oc1cccc(NC(=O)c2cccc(OC)c2)c1)C(=O)c1ccccc1,train,5,0,1,365104
pos,POS-C006543,CCC(Oc1ccccc1)C(=O)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,289013
pos,POS-C006544,CCC(Oc1ccccc1)C(=O)NC(C)C1CC2CCC1C2,train,13,0,1,270778
pos,POS-C006545,CCC(Oc1ccccc1)C(=O)Nc1cccc2ccccc12,train,8,0,1,482194
pos,POS-C006546,CCC(Oc1ccccc1)C(=O)Nc1nc(-c2ccccc2)c(C)s1,train,8,0,1,282498
pos,POS-C006547,CCC(Oc1ccccc1)c1nn2c(-c3cccnc3)nnc2s1,train,8,0,1,162846
pos,POS-C006549,CCC(SC1=Nc2ccccc2C2=NC(C(C)C)C(=O)N12)C(=O)Nc1ccc(F)cc1,train,8,0,1,352200
pos,POS-C006551,CCC(Sc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1,train,5,0,1,207853
pos,POS-C006552,CCC(Sc1ccnc2c1c(=O)n(C)c(=O)n2C)C(=O)OC,train,5,0,1,69432
pos,POS-C006553,CCC(Sc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)O,train,8,0,1,246180
pos,POS-C006554,CCC(Sc1nc(=O)cc(C)[nH]1)C(=O)Nc1sc2c(c1C#N)CCCC2,train,8,0,1,218931
pos,POS-C006555,CCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1nc(-c2ccccc2)cs1,train,8,0,1,376791
pos,POS-C006556,CCC(Sc1nc2c(c(=O)n1-c1ccc(C)cc1)SCC2)C(=O)OC,train,8,0,1,217846
pos,POS-C006557,CCC(Sc1nc2c(c(=O)n1CC)SC(C)C2)C(=O)OC,train,8,0,1,75420
pos,POS-C006558,CCC(Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)NCc1ccco1,train,8,0,1,378433
pos,POS-C006559,CCC(Sc1nc2ncccc2c(=O)n1Cc1ccccc1)C(=O)Nc1ccc(F)cc1,train,5,0,1,362933
pos,POS-C006560,CCC(Sc1nc2nccnc2c(=O)n1Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1,train,5,0,1,368379
pos,POS-C006563,CCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccccc1OC,train,8,0,1,336624
pos,POS-C006564,CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O,train,13,0,1,205201
pos,POS-C006565,CCC(c1ccccc1)c1nn2c(-c3ccccn3)nnc2s1,train,8,0,1,162896
pos,POS-C006566,CCC(c1ccccc1)c1nn2c(CN3CCOCC3)nnc2s1,train,7,0,1,184968
pos,POS-C006567,CCC/C=C/C=C/CC(CC(=O)O)NC(C)=O,train,8,0,1,52518
pos,POS-C006569,CCC1(C(=O)N2CCC(c3cc(C(=O)O)on3)CC2)CC1,train,8,0,1,105966
pos,POS-C006571,CCC1(C(=O)N[C@@H](C)c2ccc(Cl)cn2)CCOCC1,train,8,0,1,107670
pos,POS-C006572,CCC1(C(=O)Nc2nc(C)c(C)s2)CCCN1,train,8,0,1,32180
pos,POS-C006574,CCC1(C(=O)O)CCN(S(=O)(=O)c2cnc[nH]2)C1,train,5,0,1,503122
pos,POS-C006575,CCC1(C)CCN(C(=O)c2cnc(C3CC3)nc2N)CC1,train,7,0,1,464632
pos,POS-C006577,CCC1(C)CN(C(=O)NCc2cc(C)nc(N3CCCC3)c2)CCO1,train,7,0,1,481103
pos,POS-C006578,CCC1(C)COCCN1C(=O)c1cc(-n2cccn2)ccn1,train,8,0,1,519228
pos,POS-C006580,CCC1(C)COCCN1C(=O)c1cc(=O)n(-c2ccc(C)cc2)[nH]1,train,8,0,1,228165
pos,POS-C006584,CCC1(C)COCCN1S(=O)(=O)c1c(C)ccc2ncccc12,train,8,0,1,186935
pos,POS-C006585,CCC1(C)Cc2c(sc3nc(SCC(=O)OC)n(Cc4ccccc4)c(=O)c23)CO1,train,5,0,1,337703
pos,POS-C006587,CCC1(C)NC(=O)N(CC(=O)Nc2ccc3c(c2)CCCN3C(C)=O)C1=O,train,8,0,1,265633
pos,POS-C006588,CCC1(C)Oc2ccc(NC(=O)c3ccccc3SC)cc2O1,train,7,0,1,215511
pos,POS-C006589,CCC1(CC)C(NC(=O)C(N)C2CCOCC2)CC1OC,train,13,0,1,155288
pos,POS-C006590,CCC1(CC)CCC(NC(=O)NC[C@H]2OCCN(C)[C@@H]2c2cnn(C)c2)CC1,train,8,0,1,327673
pos,POS-C006591,CCC1(CC)CN(C(=O)c2ccc(=O)n(C)n2)c2ccccc21,train,8,0,1,530452
pos,POS-C006592,CCC1(CC)CN(S(=O)(=O)c2ccc(C)o2)C1,train,8,0,1,32401
pos,POS-C006593,CCC1(CC)NC(=O)N(CC(=O)N(C)C(C)c2cc3ccccc3o2)C1=O,train,5,0,1,540085
pos,POS-C006594,CCC1(CC)NC(=O)N(CC(=O)N2CC(C(=O)N3CCCCC3)Oc3ccccc32)C1=O,train,8,0,1,359300
pos,POS-C006597,CCC1(CC)NC(=O)N(CC(=O)N[C@@H]2CCCc3ccc(F)cc32)C1=O,train,5,0,1,480608
pos,POS-C006600,CCC1(CC)NC(=O)N(CC2CCCOC2)C1=O,train,5,0,1,52768
pos,POS-C006603,CCC1(CO)CCN(C(=O)C2COCCO2)CC1,train,8,0,1,53397
pos,POS-C006605,CCC1(CO)CCN(C(=O)Cn2cc3ccccc3n2)CC1,train,8,0,1,470291
pos,POS-C006606,CCC1(CO)CCN(C(=O)NCc2cccn2C)CC1,train,10,0,1,114250
pos,POS-C006607,CCC1(CO)CCN(C(=O)N[C@H](C)c2ccc(F)cc2F)CC1,train,8,0,1,192202
pos,POS-C006608,CCC1(CO)CCN(C(=O)Nc2cccc(OC)c2)CC1,train,8,0,1,152452
pos,POS-C006610,CCC1(CO)CCN(c2nc(-c3ccc(C)cc3)no2)CC1,train,5,0,1,470273
pos,POS-C006611,CCC1(Cn2cc(-c3csc(-c4ccccn4)n3)nn2)COC1,train,8,0,1,132077
pos,POS-C006613,CCC1(NC(=O)Nc2cccnc2OC)CCOCC1,train,5,0,1,76796
pos,POS-C006614,CCC1(NC(=O)c2nccnc2N)CCOCC1,train,5,0,1,31574
pos,POS-C006618,CCC1(O)CN(C(=O)CN2C(=O)c3ccccc3C2=O)C1,train,10,0,1,93663
pos,POS-C006619,CCC1(O)CN(C(=O)Cn2cc(Br)ccc2=O)C1,train,5,0,1,27232
pos,POS-C006620,CCC1(O)CN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C1,train,5,0,1,18666
pos,POS-C006622,CCC1(O)CN(C(=O)c2cn[nH]c2-c2ccccc2Cl)C1,train,5,0,1,92055
pos,POS-C006624,CCC1(c2ccc(NC(=O)CCCc3c[nH]c4ccccc34)cc2)CCC(=O)NC1=O,train,8,0,1,378160
pos,POS-C006625,CCC1(c2ccccc2)NC(=S)N(c2ccc(C)c(C)c2)N1,train,5,0,1,221843
pos,POS-C006626,CCC1(c2cnc[nH]2)Cc2ccccc2C1,train,5,0,1,66321
pos,POS-C006627,CCC1(c2nc(-c3ccncc3OC)no2)COC1,train,7,0,1,43565
pos,POS-C006628,CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32,train,6,0,1,480639
pos,POS-C006629,CCC1=C(C(=O)OC)C(c2ccccc2Cl)N2NC=NC2=N1,train,5,0,1,89540
pos,POS-C006630,CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,train,16,0,1,372079
pos,POS-C006631,CCC1=C(C)CN(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O,train,10,0,1,145981
pos,POS-C006632,CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1,train,5,0,1,497878
pos,POS-C006633,CCC1=CC2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13,train,8,0,1,317451
pos,POS-C006634,CCC1=C[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13,train,8,0,1,317417
pos,POS-C006637,CCC1=NN(C(=O)COc2cc(C)cc(C)c2)C(O)(C(F)(F)F)C1,train,10,0,1,137290
pos,POS-C006638,CCC1=NN(C(=O)c2ccc(OC)cc2)C(O)(c2ccccc2)C1,train,5,0,1,252757
pos,POS-C006639,CCC1=NN(C(=O)c2ccncc2)C(O)(c2ccc(Br)cc2)C1,train,5,0,1,163164
pos,POS-C006640,CCC1=NS(=O)(=O)c2cccnc2N1c1ccc(F)c(C)c1,train,5,0,1,87658
pos,POS-C006641,CCC1=N[C@H]2C[C@@]3(C(=O)N(OC)c4ccccc43)[C@H]3C[C@@H]1[C@@H]2CO3,train,8,0,1,259065
pos,POS-C006643,CCC1C(=O)NCCN1C(=O)CCC1CCCCO1,train,5,0,1,79063
pos,POS-C006648,CCC1C(=O)NCCN1S(=O)(=O)c1ccc2nc(C)sc2c1,train,5,0,1,510249
pos,POS-C006652,CCC1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1,train,5,0,1,282094
pos,POS-C006653,CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O,train,6,0,1,296475
pos,POS-C006655,CCC1CC(C(=O)Nc2ccc(C)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)CC(=O)N1,train,8,0,1,316864
pos,POS-C006656,CCC1CC(Cc2nc(-c3cncn3C)no2)CCO1,train,6,0,1,75728
pos,POS-C006657,CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13,train,6,0,1,487990
pos,POS-C006658,CCC1CCC(C(=O)N2CCN(Cc3ccccc3)CC2)CC1,train,8,0,1,300759
pos,POS-C006659,CCC1CCC(N(C(=O)C[C@H](N)C(=O)O)C2CC2)CC1,train,5,0,1,114713
pos,POS-C006660,CCC1CCC(N)(C(=O)O)CC1,train,5,0,1,443355
pos,POS-C006661,CCC1CCC/C1=N/NC(=O)CCC(=O)Nc1ccccc1Cl,train,5,0,1,185910
pos,POS-C006662,CCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1ncn[nH]1)C2=O,train,5,0,1,455283
pos,POS-C006663,CCC1CCCCC1NC(=O)NC1CCCC(N)C1,train,8,0,1,460498
pos,POS-C006667,CCC1CCCCN1c1cc(SCC(=O)Nc2ccc(N(C)C)cc2)ncn1,train,8,0,1,325443
pos,POS-C006669,CCC1CCCN(C(=O)c2cc(S(N)(=O)=O)oc2Cl)C1,train,5,0,1,30099
pos,POS-C006670,CCC1CCCN1c1cc(C(=O)O)ccn1,train,8,0,1,29144
pos,POS-C006671,CCC1CCN(S(=O)(=O)NCc2ocnc2C)CC1,train,8,0,1,33016
pos,POS-C006672,CCC1CCc2c(sc(NC(=O)c3ccncc3)c2C#N)C1,train,8,0,1,168525
pos,POS-C006674,CCC1CCc2nc(N)c(C#N)c(-c3ccccc3Cl)c2C1,train,6,0,1,208730
pos,POS-C006676,CCC1CCc2nc(SCC(=O)NCC(=O)O)c(C#N)cc2C1,train,8,0,1,138947
pos,POS-C006677,CCC1CCc2nc3sc(C(=O)NC4CCCC4)c(N)c3cc2C1,train,5,0,1,267431
pos,POS-C006679,CCC1CN(C(=O)CC(C)c2c(C)n[nH]c2C)CC1O,train,7,0,1,114299
pos,POS-C006680,CCC1CN(C(=O)c2cc(Cc3ccccc3)[nH]n2)CCO1,train,5,0,1,182998
pos,POS-C006681,CCC1CN(C(=O)c2ccc(O)cc2F)CCO1,train,8,0,1,507814
pos,POS-C006682,CCC1CN(C(=O)c2nc(OC)cc(OC)n2)c2ccccc2O1,train,8,0,1,176290
pos,POS-C006683,CCC1CN(C(=O)c2oc(Br)cc2C)CCO1,train,5,0,1,28825
pos,POS-C006684,CCC1CN(C)CCCN1S(=O)(=O)c1nc(C)c(C)s1,train,8,0,1,508484
pos,POS-C006686,CCC1CN(Cc2cnn(-c3ccc(Br)cc3)c2)CC1O,train,8,0,1,141085
pos,POS-C006687,CCC1CN(S(=O)(=O)C(C)C)CCC1NC(C)=O,train,5,0,1,33950
pos,POS-C006688,CCC1CN(S(=O)(=O)c2cn(C)cn2)c2ccccc2O1,train,8,0,1,69065
pos,POS-C006690,CCC1CN(c2ccccc2)CCN1C(=O)c1coc(C)n1,train,8,0,1,183106
pos,POS-C006691,CCC1CN2C=NC(N3CCN(C(=O)CCc4c(C)noc4C)CC3)=CC2=N1,train,6,0,1,299633
pos,POS-C006692,CCC1CN2C=NC(N3CCN(C(=O)COc4ccccc4)CC3)=CC2=N1,train,8,0,1,295482
pos,POS-C006693,CCC1CN2C=NC(N3CCN(C(=O)c4ccc(Cl)s4)CC3)=CC2=N1,train,7,0,1,469027
pos,POS-C006695,CCC1CN2C=NC(N3CCN(S(=O)(=O)c4cccc(OC)c4)CC3)=CC2=N1,train,6,0,1,267762
pos,POS-C006697,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(O)c(OC)cc21,train,8,0,1,400198
pos,POS-C006698,CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc21,train,8,0,1,497883
pos,POS-C006699,CCC1COCCN1C(=O)c1ccc(C(=O)O)s1,train,5,0,1,28473
pos,POS-C006700,CCC1COCCN1C(=O)c1ccc2c(c1)ncn2C,train,8,0,1,102710
pos,POS-C006701,CCC1COCCN1C(=O)c1coc(S(=O)(=O)NC)c1,train,5,0,1,31500
pos,POS-C006702,CCC1COCCN1CCOc1cccc(C(=O)O)c1,train,8,0,1,109476
pos,POS-C006703,CCC1C[N+]2([O-])CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21,train,8,0,1,404118
pos,POS-C006704,CCC1Cc2ccccc2CN1C(=O)c1cc(C)[nH]n1,train,8,0,1,137668
pos,POS-C006705,CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(C(C)O)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O,train,8,0,1,381439
pos,POS-C006706,CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CC)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O,train,8,0,1,381426
pos,POS-C006707,CCC1NCCC1C(=O)O,train,8,0,1,501237
pos,POS-C006708,CCC1Oc2cc(C(C)NCCc3ccc4c(c3)CCO4)ccc2NC1=O,train,5,0,1,340802
pos,POS-C006710,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NCc4ccco4)CC3)cc2NC1=O,train,8,0,1,320357
pos,POS-C006711,CCC1Oc2ccccc2C(=O)N(CC(=O)c2cc(F)ccc2OC)C1=O,train,5,0,1,277783
pos,POS-C006712,CCC1SC(CC)C(=O)N(CC(=O)NC2CCCCC2)C1=O,train,5,0,1,154141
pos,POS-C006713,CCC1SC(CC)C(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O,train,10,0,1,230912
pos,POS-C006714,CCC1SC(N/N=C(\C)c2ccc(Br)cc2)=NC1=O,train,8,0,1,41067
pos,POS-C006715,CCC1SC(N/N=C/c2c3ccccc3cc3ccccc23)=NC1=O,train,8,0,1,481610
pos,POS-C006716,CCC1c2ccccc2CCN1C(=O)Cc1ccc(-n2cnnn2)cc1,train,5,0,1,285215
pos,POS-C006717,CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O,train,8,0,1,540852
pos,POS-C006718,CCCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccc(C)c(C)c1,train,8,0,1,337501
pos,POS-C006720,CCCC(=O)N1CCC(C(=O)Nc2ccc(OCC)cc2)CC1,train,5,0,1,477230
pos,POS-C006722,CCCC(=O)N1CCCC(C(=O)N2CCCC2c2ccncc2)C1,train,8,0,1,270040
pos,POS-C006723,CCCC(=O)N1CCCC(C(=O)Nc2cccc3c(=O)[nH]ccc23)C1,train,5,0,1,262008
pos,POS-C006724,CCCC(=O)N1CCCC(COc2ccc(C(=O)NC3CC3)cc2)C1,train,8,0,1,298872
pos,POS-C006727,CCCC(=O)N1CCCC1C(=O)NCc1nnc2n1CCCCC2,train,8,0,1,471688
pos,POS-C006728,CCCC(=O)N1CCCCC1C(=O)Nc1nc2ccccc2[nH]1,train,16,0,1,187677
pos,POS-C006729,CCCC(=O)N1CCN(c2nc3cc(C)cc(C)c3s2)CC1,train,8,0,1,190757
pos,POS-C006730,CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2[C@H]1C,train,8,0,1,542963
pos,POS-C006732,CCCC(=O)NC(=S)Nc1cccc(-c2nc3ncccc3o2)c1,train,5,0,1,522828
pos,POS-C006733,CCCC(=O)NC(=S)Nc1ccccc1N1CCOCC1,train,8,0,1,108475
pos,POS-C006736,CCCC(=O)NCCc1csc(-c2ccc(Cl)cc2)n1,train,8,0,1,95172
pos,POS-C006737,CCCC(=O)NCCn1c(=O)n(Cc2ccccc2)c2cccnc21,train,8,0,1,260101
pos,POS-C006738,CCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN,train,8,0,1,373100
pos,POS-C006739,CCCC(=O)Nc1cc(-c2nc3ccc(C)cc3[nH]2)ccc1C,train,5,0,1,255702
pos,POS-C006740,CCCC(=O)Nc1cc(C(=O)N2CCCCCC2)cn(C)c1=O,train,5,0,1,194567
pos,POS-C006741,CCCC(=O)Nc1cc(C(=O)OC)ccc1N1CCOCC1,train,8,0,1,148664
pos,POS-C006742,CCCC(=O)Nc1ccc(C(=O)NN=Cc2cccnc2)cc1,train,8,0,1,172183
pos,POS-C006744,CCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccncc2)c1,train,8,0,1,125595
pos,POS-C006745,CCCC(=O)Nc1ccc(Cl)c(NC(=S)NC(=O)C2CC2)c1,train,8,0,1,98368
pos,POS-C006746,CCCC(=O)Nc1ccc(NC(=O)c2ccc3nsnc3c2)cc1,train,8,0,1,522773
pos,POS-C006747,CCCC(=O)Nc1ccc(Nc2nc(C)cc(N3CCCC3)n2)cc1,train,8,0,1,267595
pos,POS-C006748,CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,train,16,0,1,236830
pos,POS-C006749,CCCC(=O)Nc1ccc2c(c1)C(=O)CC(c1ccc(OC)cc1)O2,train,5,0,1,285883
pos,POS-C006750,CCCC(=O)Nc1ccc2c(c1)C(=O)Nc1cc(Cl)ccc1O2,train,5,0,1,161223
pos,POS-C006751,CCCC(=O)Nc1ccc2c(c1)CN(C(=O)c1ccco1)C(C(=O)N(C)C)C2,train,4,0,1,320167
pos,POS-C006752,CCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1,train,5,0,1,165946
pos,POS-C006754,CCCC(=O)Nc1nc2ccc(NC(=O)c3ccccc3F)cc2s1,train,8,0,1,527778
pos,POS-C006755,CCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1OC(=O)CCC,train,29,0,1,232166
pos,POS-C006756,CCCC(=O)OCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,train,5,0,1,315000
pos,POS-C006757,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,20,0,2,554834
pos,POS-C006758,CCCC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(C)C(=O)[C@H]4[C@@H](OC(C)=O)C(C)(C)C[C@H]4[C@]3(C)C(=O)[C@@]2(OC(C)=O)C[C@@H]1C,train,5,0,1,407002
pos,POS-C006759,CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)C(=O)C[C@@]21C,train,13,0,1,496068
pos,POS-C006760,CCCC(=O)O[C@]1(C(=O)COC(=O)CC)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,train,10,0,1,401059
pos,POS-C006761,CCCC(=O)O[C@]1(C(=O)COC(C)=O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,13,0,1,395247
pos,POS-C006762,CCCC(=O)c1c(O)c(C)c(O)c(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)c1O,train,5,0,1,341759
pos,POS-C006763,CCCC(=O)c1c(OC)cc(O)c(CCO)c1O,train,5,0,1,49670
pos,POS-C006764,CCCC(C(=O)N1CCCCC1c1ncon1)C(C)C,train,8,0,1,114263
pos,POS-C006765,CCCC(C(=O)N1CCOCC1)N1C(=O)C2C3C=CC(C3)C2C1=O,train,5,0,1,231352
pos,POS-C006766,CCCC(C(=O)NCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1,train,5,0,1,462442
pos,POS-C006770,CCCC(C)CC(=O)NCc1ccc(-c2nn[nH]n2)cc1,train,5,0,1,108976
pos,POS-C006771,CCCC(C)NC(=O)C1CCCN(C(=O)c2ccc(Br)cc2-n2cncn2)C1,train,5,0,1,296137
pos,POS-C006775,CCCC(CC(=O)O)c1c(O)c2c(c3c1OC(C)(C)C=C3)O[C@H](C)[C@H](C)C2=O,train,8,0,1,343931
pos,POS-C006776,CCCC(CC(=O)O)c1c(OC)c(CC=C(C)C)c(O)c2c1OC(C)C(C)C2=O,train,8,0,1,360427
pos,POS-C006777,CCCC(CC(=O)O)c1c2c(c(O)c3c1OC(C)C(C)C3=O)C=CC(C)(C)O2,train,5,0,1,343899
pos,POS-C006778,CCCC(CCC)C(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(F)cc3)=C2C)CC1,train,8,0,1,359994
pos,POS-C006780,CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,train,10,0,1,470309
pos,POS-C006781,CCCC(CCC)C(=O)NNc1cc(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]1,train,5,0,1,195090
pos,POS-C006784,CCCC(CCC)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,train,16,0,2,300735
pos,POS-C006785,CCCC(CCC)C(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,train,8,0,1,194091
pos,POS-C006786,CCCC(CCC)C(N)=O,train,13,0,1,436469
pos,POS-C006787,CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl,train,5,0,1,42852
pos,POS-C006788,CCCC(N)C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1,train,5,0,1,49323
pos,POS-C006789,CCCC(NC(=O)/C(C#N)=C/c1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1,train,5,0,1,550474
pos,POS-C006790,CCCC(NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O,train,5,0,1,378626
pos,POS-C006791,CCCC(NC(=O)Cc1ccc(-n2cnnn2)cc1)C(=O)Nc1cccc(N2CCCC2)c1,train,8,0,1,549572
pos,POS-C006792,CCCC(NC(=O)Cc1ccc(OCC)c(OCC)c1)C(=O)Nc1nc2ccccc2[nH]1,train,8,0,1,370375
pos,POS-C006794,CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,train,16,0,1,491229
pos,POS-C006795,CCCC(NCc1ccc(OCC(N)=O)c(OC)c1)c1ccccc1,train,5,0,1,296630
pos,POS-C006796,CCCC(O)C(O)C1CC(OC)=CC(=O)O1,train,5,0,1,18631
pos,POS-C006797,CCCC/C(=N/NC(=O)c1ccc(Br)o1)c1ccccc1,train,5,0,1,129302
pos,POS-C006798,CCCC/C(=N\NC(=S)Nc1cccc(C)c1)c1ccccc1,train,5,0,1,535130
pos,POS-C006799,CCCC/C=C\CCCCCCCc1cc(=O)c2ccccc2n1C,train,6,0,1,360732
pos,POS-C006802,CCCC1(CO)CCCN1C(=O)C(C)n1cncn1,train,8,0,1,52984
pos,POS-C006806,CCCC1=C(C(=O)OCC)C(c2cccc(OC)c2OC)NC(=O)N1,train,8,0,1,231428
pos,POS-C006807,CCCC1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)cc(OC)cc1O)C2,train,8,0,1,341725
pos,POS-C006808,CCCC1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(OC)cc1O)C(O)C2,train,8,0,1,341717
pos,POS-C006810,CCCC1C(=O)NCCN1c1nc(C)cc(OC)n1,train,8,0,1,51455
pos,POS-C006811,CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,train,16,0,1,475164
pos,POS-C006812,CCCC1CCC(C(=O)Nc2ccccc2N2CCOCC2)CC1,train,5,0,1,300866
pos,POS-C006813,CCCC1CCCCC1CNC(=O)N1CC(=O)N(C)C1,train,5,0,1,115034
pos,POS-C006814,CCCC1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C(N)=O)C1,train,3,0,1,173778
pos,POS-C006815,CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,train,5,0,1,513573
pos,POS-C006816,CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1,train,12,0,1,381916
pos,POS-C006820,CCCCC(=O)N1CC2(CC)CN(C(=O)CCCC)CC(CC)(C1)C2=O,train,8,0,1,327434
pos,POS-C006823,CCCCC(=O)N1CCN(c2cnnc(N3CCCC3)c2)CC1,train,5,0,1,196656
pos,POS-C006826,CCCCC(=O)NC(=S)Nc1ccccc1N1CCCCC1,train,15,0,1,194803
pos,POS-C006828,CCCCC(=O)Nc1ccc(C(=O)OC2CCCCC2)cc1,train,5,0,1,476967
pos,POS-C006829,CCCCC(=O)Nc1ccc(NC(=O)c2cccs2)cc1OC,train,8,0,1,180263
pos,POS-C006831,CCCCC(=O)Nc1ccc(SCc2nnc(-c3ccc4c(c3)OCO4)o2)cc1,train,8,0,1,311395
pos,POS-C006832,CCCCC(=O)Nc1nc(-c2ccccc2)c(C(=O)OCC)s1,train,8,0,1,180271
pos,POS-C006834,CCCCC(=O)Nc1nnc(-c2ccc(C(F)(F)F)cc2)o1,train,8,0,1,60916
pos,POS-C006835,CCCCC(=O)Nc1nnc(COc2ccc(C(C)(C)C)cc2)s1,train,8,0,1,233138
pos,POS-C006836,CCCCC(=O)Nc1nnc(Cc2ccc(Cl)cc2Cl)s1,train,5,0,1,62841
pos,POS-C006837,CCCCC(=O)Nc1nonc1-c1ccc(OCC)c(C)c1,train,5,0,1,145599
pos,POS-C006838,CCCCC(=O)OCC(=O)[C@H]1[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,train,13,0,1,395702
pos,POS-C006839,CCCCC(=O)O[C@]1(C(=O)CO)[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,8,0,1,396136
pos,POS-C006841,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,8,0,1,499207
pos,POS-C006842,CCCCC(CC)C(=O)Nc1ccc(N2CCOCC2)c2nonc12,train,5,0,1,235397
pos,POS-C006843,CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,train,16,0,1,465274
pos,POS-C006844,CCCCC(CC)C(=O)Nc1nnc(Cc2ccc(OC)cc2)s1,train,5,0,1,233077
pos,POS-C006847,CCCCC(CC)CN=C(N)NC(N)=NCCCCCCN=C(N)NC(N)=NCC(CC)CCCC,train,5,0,1,390549
pos,POS-C006849,CCCCC(CC)CNC(=O)c1c(-c2ccccc2)noc1C,train,5,0,1,536138
pos,POS-C006851,CCCCC(CC)CNC(=O)c1nn(C)c(=O)[nH]1,train,5,0,1,33462
pos,POS-C006852,CCCCC(CC)COC(=O)c1ncnc2[nH]ccc12,train,8,0,1,108285
pos,POS-C006853,CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O,train,8,0,1,546328
pos,POS-C006854,CCCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,186793
pos,POS-C006855,CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,train,4,0,1,525918
pos,POS-C006856,CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,train,4,0,1,458883
pos,POS-C006857,CCCCC(Nc1cc(C)nc2ncnn12)C(=O)O,train,8,0,1,30615
pos,POS-C006858,CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl,train,5,0,1,67945
pos,POS-C006859,CCCCC/C(=N/NC(=O)C1C2CCCCC21)c1ccccc1,train,8,0,1,298736
pos,POS-C006860,CCCCC/C(=N/NC(=O)COc1ccccc1)c1ccccc1,train,5,0,1,292439
pos,POS-C006861,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)N1CCCCC1)OO,train,5,0,1,495497
pos,POS-C006864,CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1,train,8,0,1,389858
pos,POS-C006865,CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCc1ccccc1,train,8,0,1,382779
pos,POS-C006866,CCCCC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O,train,5,0,1,342801
pos,POS-C006868,CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,train,5,0,1,493937
pos,POS-C006869,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,15,0,1,379087
pos,POS-C006870,CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1,train,4,0,1,411034
pos,POS-C006872,CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1,train,5,0,1,548356
pos,POS-C006874,CCCCC1CCC(C(=O)NCCc2ccc(OC)c(OC)c2)CC1,train,5,0,1,327115
pos,POS-C006876,CCCCC1CCC(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)CC1,train,8,0,1,324072
pos,POS-C006877,CCCCC1CCC(C(=O)Nc2nnc(S(=O)(=O)CCC)s2)CC1,train,3,0,1,154588
pos,POS-C006878,CCCCC1CCC(C(C)OC(=O)c2ccccc2C(=O)O)CC1,train,4,0,1,299812
pos,POS-C006879,CCCCC1CCC(CNC(=O)NCC2CCS(=O)(=O)C2)CC1,train,8,0,1,197862
pos,POS-C006880,CCCCC1CCC(c2nc(C#N)c(N3CCOCC3)o2)CC1,train,5,0,1,235960
pos,POS-C006881,CCCCC1CCC(c2nc(C#N)c(NCCCN3CCOCC3)o2)CC1,train,8,0,1,327153
pos,POS-C006883,CCCCC1CN2CCc3cc(OC)c(OC)cc3C2CC1=O,train,8,0,1,270902
pos,POS-C006885,CCCCCC(=O)N(CN1C(=O)CCC1=O)c1ccccc1,train,8,0,1,186867
pos,POS-C006888,CCCCCC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C,train,8,0,1,422899
pos,POS-C006889,CCCCCC(=O)Nc1ncc2c(n1)CC(c1ccco1)CC2=O,train,12,0,2,221120
pos,POS-C006890,CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,train,5,0,1,544135
pos,POS-C006891,CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,train,5,0,1,544130
pos,POS-C006892,CCCCCC(=O)O[C@@H]1[C@H](OC[C@H](O)[C@H](O)CO)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(=O)CCCCCCCCCCCCCO,train,5,0,1,414772
pos,POS-C006893,CCCCCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,train,8,0,1,497165
pos,POS-C006895,CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12,train,8,0,1,530807
pos,POS-C006896,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,5,0,1,419873
pos,POS-C006897,CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CC(=O)O)CC(O)CCCCC,train,5,0,1,408086
pos,POS-C006900,CCCCCC(O)CCC(=O)NNC1=CC(=O)CC(C)(C)C1,train,10,0,1,197681
pos,POS-C006901,CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O,train,5,0,1,482485
pos,POS-C006902,CCCCCC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1,train,13,0,1,112484
pos,POS-C006903,CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O,train,8,0,1,327768
pos,POS-C006904,CCCCCCC(O)CCCCCC/C=C/[C@H](O)[C@@H](OC(C)=O)[C@H](O)[C@H](N)C(=O)O,train,8,0,1,347385
pos,POS-C006905,CCCCCCC/C=C/C=C/C(=O)NCCc1ccc(O)cc1,train,8,0,1,300615
pos,POS-C006906,CCCCCCC1OC23OC1CCC2CCC(O)C3O,train,8,0,1,521427
pos,POS-C006907,CCCCCCCC(=O)/C=C/c1ccc(O)c(OC)c1,train,8,0,1,193958
pos,POS-C006909,CCCCCCCC(=O)NCc1ccc(O)c(OC)c1,train,5,0,1,153992
pos,POS-C006910,CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2,train,32,0,1,360981
pos,POS-C006912,CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC,train,5,0,1,235675
pos,POS-C006914,CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@@H]1O,train,10,0,1,396927
pos,POS-C006915,CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O,train,5,0,1,397235
pos,POS-C006917,CCCCCCCC/C=C\CCCCCCCC(=O)NCCO,train,8,0,1,302400
pos,POS-C006918,CCCCCCCC/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1,train,8,0,1,389922
pos,POS-C006920,CCCCCCCC/C=C\CCCCCCCC(N)=O,train,5,0,1,238435
pos,POS-C006922,CCCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2,train,8,0,1,372593
pos,POS-C006923,CCCCCCCCC/C(=C\C1=C(C)C(=O)C(OC)=C(OC)C1=O)C(=O)O,train,4,0,1,326289
pos,POS-C006924,CCCCCCCCC/C=C/C(=O)CCc1ccc(O)c(OC)c1,train,4,0,1,326945
pos,POS-C006925,CCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,train,8,0,1,237635
pos,POS-C006928,CCCCCCCCCC1OC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C)C(O)C1C,train,8,0,1,401534
pos,POS-C006929,CCCCCCCCCCC(C)C(O)C(C)C(=O)NC(C(=O)NC(C(=O)NC(CO)C(=O)OC)C(C)O)C(C)C,train,8,0,1,404789
pos,POS-C006930,CCCCCCCCCCC(C)C1OC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C1C,train,8,0,1,401503
pos,POS-C006931,CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21,train,5,0,1,416223
pos,POS-C006932,CCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@]3(O)C4C=C(C)C(=O)[C@@]4(O)[C@H](O)[C@@]4(CO)O[C@H]4[C@H]3[C@@H]1C2(C)C,train,5,0,1,412010
pos,POS-C006936,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO)NC(C)=O,train,5,0,1,302430
pos,POS-C006938,CCCCCCCCCCCCCC(=O)OCC(O)CO,train,5,0,1,471742
pos,POS-C006940,CCCCCCCCCCCCCCC(=O)NCc1ccccc1,train,3,0,1,347268
pos,POS-C006942,CCCCCCCCCCCCCCCC(=O)NC(C)C,train,5,0,1,273442
pos,POS-C006943,CCCCCCCCCCCCCCCC(=O)NCCCC[C@@H](N)C(=O)NCCCNCCCCNCCCN,train,5,0,1,412189
pos,POS-C006944,CCCCCCCCCCCCCCCC(=O)NCCO,train,5,0,1,238450
pos,POS-C006945,CCCCCCCCCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,train,8,0,1,373078
pos,POS-C006946,CCCCCCCCCCCCCCCC(=O)NCc1cccc(OC)c1,train,8,0,1,373070
pos,POS-C006947,CCCCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2C#N)c(=O)n1,train,5,0,1,389871
pos,POS-C006948,CCCCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@@H]([C@H](NC(=O)[C@@H]2C[C@@H](CCC)CN2C)[C@H](C)Cl)O[C@@H]1SC,train,13,0,1,414782
pos,POS-C006949,CCCCCCCCCCCCCCCCCC(=O)NCc1cccc(OC)c1,train,2,0,1,390140
pos,POS-C006950,CCCCCCCCCCCCCCCCCCN(CCO)CCO,train,4,0,1,546623
pos,POS-C006952,CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO,train,8,0,1,238505
pos,POS-C006953,CCCCCCCCCCCCCc1cc(=O)c2ccccc2n1C,train,5,0,1,360957
pos,POS-C006955,CCCCCCCCCCCCNC(=O)NC1CCCCC1,train,5,0,1,273403
pos,POS-C006956,CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1,train,5,0,1,301584
pos,POS-C006957,CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O,train,5,0,1,404745
pos,POS-C006959,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,5,0,1,397080
pos,POS-C006961,CCCCCCCCCc1cc(=O)c2ccccc2n1C,train,6,0,1,536569
pos,POS-C006962,CCCCCCCCN=c1ccn(CCCCCCCCCCn2ccc(=NCCCCCCCC)cc2)cc1,train,5,0,1,416895
pos,POS-C006963,CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1,train,5,0,1,32988
pos,POS-C006964,CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,train,5,0,1,550011
pos,POS-C006965,CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1,train,29,0,1,273117
pos,POS-C006966,CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,train,16,0,1,302265
pos,POS-C006968,CCCCCCCc1[nH]c2ccccc2c(=O)c1O,train,6,0,1,520416
pos,POS-C006969,CCCCCCCc1cc(=O)c2ccccc2[nH]1,train,6,0,1,147084
pos,POS-C006970,CCCCCCCc1cc(=O)c2ccccc2n1C,train,5,0,1,191636
pos,POS-C006972,CCCCCCNC(=O)CC1SC(Nc2ccc(Cl)cc2)=NC1=O,train,5,0,1,185933
pos,POS-C006973,CCCCCCNC(=O)c1cc(-c2ccco2)nc2ccccc12,train,5,0,1,287017
pos,POS-C006974,CCCCCCNC(N)=NCc1ccccc1,train,5,0,1,511571
pos,POS-C006975,CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1,train,16,0,2,508531
pos,POS-C006976,CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1,train,5,0,1,410755
pos,POS-C006978,CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,train,23,0,1,498923
pos,POS-C006979,CCCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1,train,4,0,1,261053
pos,POS-C006980,CCCCCCOC(=O)c1ccccc1C(=O)c1ccc(N(CC)CC)cc1O,train,8,0,1,371185
pos,POS-C006982,CCCCCCO[C@@H](C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC,train,7,0,1,402746
pos,POS-C006983,CCCCCCOc1ccc(C(=O)N2CC(C)CC(C)C2)cc1,train,8,0,1,301748
pos,POS-C006986,CCCCCCSc1nnc2c(n1)OC(C)Nc1ccccc1-2,train,8,0,1,470101
pos,POS-C006987,CCCCCCSc1nnc2c(n1)[nH]c1ccc(CC)cc12,train,13,0,2,188873
pos,POS-C006988,CCCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,train,5,0,1,357286
pos,POS-C006990,CCCCCCc1ccc(/C(C)=N/NC(=O)c2ccoc2C)cc1,train,8,0,1,296514
pos,POS-C006991,CCCCCCc1ccc(/C(C)=N/NC(=O)c2n[nH]c3c2CCC3)cc1,train,8,0,1,324130
pos,POS-C006992,CCCCCCc1nnc(NC(=O)CCc2ccccc2)s1,train,5,0,1,190744
pos,POS-C006993,CCCCCCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21,train,8,0,1,229909
pos,POS-C006994,CCCCCCn1c(=O)c2c(nc3n2CCS3)n(C)c1=O,train,8,0,1,75785
pos,POS-C006995,CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21,train,8,0,1,487370
pos,POS-C006996,CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,train,16,0,1,559347
pos,POS-C006997,CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,train,5,0,1,346068
pos,POS-C006998,CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,train,5,0,1,325696
pos,POS-C007000,CCCCCN1CCCn2c1nc1c2c(=O)n(C)c(=O)n1C,train,8,0,1,112939
pos,POS-C007001,CCCCCN=C(N)N/N=C/c1c[nH]c2ccc(OC)cc12,train,16,0,1,151335
pos,POS-C007002,CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,train,5,0,1,471196
pos,POS-C007003,CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,train,8,0,1,493229
pos,POS-C007005,CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O,train,11,0,2,484463
pos,POS-C007006,CCCCCOC(=O)C1=C(C)NC(=S)NC1c1ccccc1OCCC,train,8,0,1,298916
pos,POS-C007009,CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F,train,10,0,1,109971
pos,POS-C007010,CCCCCOC(=O)c1ccc(NC(=O)C2C3CC4OC(=O)C2C4C3)cc1,train,8,0,1,321115
pos,POS-C007011,CCCCCOC(=O)c1ccc(Nc2nc(=O)[nH]nc2C)cc1,train,5,0,1,143775
pos,POS-C007012,CCCCCOC1CCC(NC(=O)c2cnn3c(C)cc(C)nc23)CC1,train,5,0,1,301094
pos,POS-C007014,CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1,train,9,0,1,426500
pos,POS-C007015,CCCCCOc1ccc(C(=O)Nc2cc(C)nn2C)cc1,train,8,0,1,470450
pos,POS-C007016,CCCCCOc1ccc(C2Nc3ccccc3C(=O)N2NC(=O)c2ccncc2)cc1,train,8,0,1,377441
pos,POS-C007017,CCCCCOc1ccc(CSc2n[nH]c(CC)n2)cc1,train,16,0,1,151169
pos,POS-C007018,CCCCCOc1ccccc1/C(=C\SC)n1ccnc1,train,26,0,1,469945
pos,POS-C007019,CCCCCOc1nc(N)nc2nc(SCC(=O)c3ccccc3)cnc12,train,8,0,1,257279
pos,POS-C007021,CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@H]1CO)C(C)C,train,8,0,1,273281
pos,POS-C007022,CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)O)c3C[C@H]2C[C@H]1O,train,20,0,1,548254
pos,POS-C007023,CCCCCc1c(C)[nH]c(SCc2cc(C)ccc2C)nc1=O,train,8,0,1,268623
pos,POS-C007024,CCCCCc1c(C)[nH]c(SCc2ccccc2Cl)nc1=O,train,5,0,1,525243
pos,POS-C007028,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1,train,8,0,1,550751
pos,POS-C007029,CCCCCc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1,train,5,0,1,316541
pos,POS-C007030,CCCCCc1nc(N)c(C#N)c(-c2ccco2)c1CCCC,train,12,0,2,266691
pos,POS-C007032,CCCCCn1c(-c2ccc(F)cc2)nc2nc3ccccc3nc21,train,8,0,1,482032
pos,POS-C007033,CCCCCn1c(=O)[nH]c2cc(C(=O)NCCCOC)ccc2c1=O,train,8,0,1,476842
pos,POS-C007034,CCCCCn1c(CCCNC(=O)C(C)C)nc2ccccc21,train,8,0,1,271766
pos,POS-C007036,CCCCCn1c(SC(C)CC)nc2c1c(=O)[nH]c(=O)n2C,train,8,0,1,113903
pos,POS-C007039,CCCCCn1nc(C)c(/C=N/NC(=O)CC2NCCNC2=O)c1C,train,13,0,1,526928
pos,POS-C007040,CCCCN(C(=O)Cn1nc(C(=O)N2CCN(C)CC2)cc1C)c1ccccc1,train,5,0,1,345880
pos,POS-C007041,CCCCN(C(=O)c1c(F)cccc1F)C1CCS(=O)(=O)C1,train,8,0,1,102195
pos,POS-C007043,CCCCN(C(=O)c1cccc(C(=O)O)n1)c1ccccc1,train,8,0,1,171515
pos,POS-C007045,CCCCN(C)C(=O)Cn1c(CN(C)C(=O)c2ccco2)nc2ccccc21,train,8,0,1,322028
pos,POS-C007046,CCCCN(C)C(=O)c1nc(-c2ccnc(N3CCCCC3)c2)no1,train,15,0,2,233829
pos,POS-C007048,CCCCN(C)S(=O)(=O)c1cc(-c2nnc(C3CCCC3)o2)co1,train,8,0,1,151106
pos,POS-C007049,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)CC(F)(F)F)cc1,train,5,0,1,454905
pos,POS-C007051,CCCCN(C)S(=O)(=O)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,train,8,0,1,251972
pos,POS-C007052,CCCCN(C)c1ncc(C(=O)NCc2ccccc2)c(N)n1,train,16,0,1,190934
pos,POS-C007053,CCCCN(CC)C(=O)C1CCCN(c2nc3cccnc3s2)C1,train,5,0,1,531737
pos,POS-C007054,CCCCN(CC)C(=O)CSc1nnc2c(=O)n(Cc3ccccc3F)ccn12,train,8,0,1,292093
pos,POS-C007056,CCCCN(CC)S(=O)(=O)c1cc(-c2nnc(C)o2)co1,train,9,0,1,50403
pos,POS-C007060,CCCCN(CCCC)C(=O)CN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)cc1,train,16,0,1,403989
pos,POS-C007061,CCCCN(CCCC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)[nH]1,train,8,0,1,477256
pos,POS-C007063,CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1,train,13,0,1,405947
pos,POS-C007064,CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12,train,16,0,1,387073
pos,POS-C007065,CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,train,8,0,1,477371
pos,POS-C007066,CCCCN(CCCC)N=O,train,5,0,1,436514
pos,POS-C007067,CCCCN(CCCC)S(=O)(=O)c1cccc2cccnc12,train,21,0,2,192349
pos,POS-C007068,CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,train,5,0,1,301837
pos,POS-C007069,CCCCN(CCCNc1nc(C(=O)OCC)nc2ccccc12)c1ccccc1,train,5,0,1,370284
pos,POS-C007071,CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1,train,15,0,1,262076
pos,POS-C007072,CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,train,5,0,1,493927
pos,POS-C007073,CCCCN(NC(C)=O)c1nc(Cl)nc(NC(C)C)n1,train,16,0,1,32911
pos,POS-C007075,CCCCN1C(=O)C(=C/C=C/C2C(=O)N(CCCC)C(=O)N(CCCC)C2=O)C(=O)N(CCCC)C1=O,train,5,0,1,396490
pos,POS-C007076,CCCCN1C(=O)C(CC(=O)NCC)SC1=Nc1ccccc1,train,13,0,1,189906
pos,POS-C007077,CCCCN1C(=O)C(O)(CC(=O)c2cccnc2)c2ccccc21,train,8,0,1,252739
pos,POS-C007078,CCCCN1C(=O)CC(Sc2ncccc2C(=O)O)C1=O,train,10,0,2,66752
pos,POS-C007079,CCCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,train,8,0,1,399571
pos,POS-C007080,CCCCN1C(SCC(=O)NCc2cccc(OC)c2OC)=NS(=O)(=O)c2ccccc21,train,5,0,1,342305
pos,POS-C007081,CCCCN1CC(c2nc3ccccc3n2CC(=O)N(c2ccccc2)C(C)C)CC1=O,train,8,0,1,388169
pos,POS-C007083,CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,train,8,0,1,547887
pos,POS-C007084,CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C,train,13,0,1,236622
pos,POS-C007085,CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,train,28,0,1,236614
pos,POS-C007086,CCCCN1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)CCN4C(=O)C3CC3)C2)CC1,train,16,0,1,381749
pos,POS-C007088,CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1,train,8,0,1,471178
pos,POS-C007090,CCCCN1CN(c2ccc(C)cc2)c2ncccc2S1(=O)=O,train,8,0,1,525576
pos,POS-C007092,CCCCN1CNc2c(C(=O)OCC)sc3nc(SC)nc1c23,train,8,0,1,106572
pos,POS-C007093,CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,train,16,0,1,6130
pos,POS-C007096,CCCCN=C1SC(CC(=O)Nc2cccc(C)c2)C(=O)N1CCCC,train,8,0,1,300177
pos,POS-C007097,CCCCNC(=O)C1CCN(C(=O)c2ccccc2F)CC1,train,8,0,1,189608
pos,POS-C007098,CCCCNC(=O)C1CCN(c2nc(NC(C)=O)c(C(=O)N3CCCC3)s2)CC1,train,7,0,1,301716
pos,POS-C007099,CCCCNC(=O)CC1CCN(C(=O)c2[nH]c(C)cc2C)CC1,train,5,0,1,237304
pos,POS-C007100,CCCCNC(=O)Cc1c(C)nc2nc(-c3ccccc3)nn2c1C,train,6,0,1,262874
pos,POS-C007101,CCCCNC(=O)Cc1noc(Cc2ccc(F)cc2Cl)n1,train,8,0,1,95015
pos,POS-C007104,CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC(C)C)o1,train,5,0,1,51325
pos,POS-C007105,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,train,5,0,1,31390
pos,POS-C007107,CCCCNC(=O)c1c(C)c2c(=O)n(CC(=O)Nc3ccc(Br)cc3)ncn2c1C,train,5,0,1,316758
pos,POS-C007108,CCCCNC(=O)c1cc(-c2ccc(C)o2)nc2ccccc12,train,6,0,1,252401
pos,POS-C007109,CCCCNC(=O)c1cccc(NC(=O)NC2CCCCC2)c1,train,5,0,1,235881
pos,POS-C007110,CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,train,8,0,1,491312
pos,POS-C007111,CCCCNC(=O)c1cn(CCC)nc1S(=O)(=O)N1CCN(c2ccccc2OCC)CC1,train,8,0,1,360949
pos,POS-C007112,CCCCNC(=O)c1cnn(-c2cc(-c3nc(C)no3)ccn2)c1C,train,8,0,1,181689
pos,POS-C007116,CCCCNCC(=O)Nc1sc2c(c1C(=O)O)CCCC2,train,5,0,1,110453
pos,POS-C007117,CCCCNNC(=O)c1ccc(-c2cccc(F)c2F)cc1,train,8,0,1,170482
pos,POS-C007119,CCCCNS(=O)(=O)c1ccc(OC)c(-c2nnc3c4ccccc4c(C)nn23)c1,train,7,0,1,316144
pos,POS-C007120,CCCCNc1cc(=O)n(-c2ccccc2C)nc1C(=O)OCC,train,8,0,1,228478
pos,POS-C007122,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,train,26,0,1,469039
pos,POS-C007124,CCCCNc1cc(C)nc2nc(-c3ccc(C(C)(C)C)cc3)nn12,train,7,0,1,298075
pos,POS-C007125,CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,train,8,0,1,408017
pos,POS-C007126,CCCCNc1ccc(NCCCC)c2c1C(=O)c1ccccc1C2=O,train,5,0,1,340758
pos,POS-C007127,CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1,train,12,0,1,271568
pos,POS-C007128,CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,train,16,0,1,531695
pos,POS-C007130,CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1,train,9,0,1,401010
pos,POS-C007131,CCCCNc1ncc2c(Br)cn(C3CCC(O[Si](C)(C)C(C)(C)C)CC3)c2n1,train,5,0,1,347248
pos,POS-C007132,CCCCNc1nnc(CCn2nc(C)c(Br)c2C)s1,train,5,0,1,50863
pos,POS-C007133,CCCCOC(=O)C(C)n1cnc2sc3c(c2c1=O)CCC(C)C3,train,8,0,1,231036
pos,POS-C007134,CCCCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccccc3)C2)C1c1ccco1,train,5,0,1,378561
pos,POS-C007136,CCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1,train,8,0,1,187331
pos,POS-C007137,CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1,train,8,0,1,358903
pos,POS-C007138,CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,train,13,0,1,452156
pos,POS-C007139,CCCCOC(=O)c1c(NC(=O)C2CCC2)sc2c1CCCC2,train,5,0,1,234232
pos,POS-C007142,CCCCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1,train,5,0,1,398055
pos,POS-C007143,CCCCOC(=O)c1ccc(NC(=O)CNC(=O)c2cn(C)nc2OC)cc1,train,8,0,1,265783
pos,POS-C007147,CCCCOC(=O)c1ccccc1C(=O)OCCCC,train,5,0,1,149969
pos,POS-C007148,CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,train,5,0,1,254529
pos,POS-C007149,CCCCOC1CC(NC(=O)N2CCOC(C(=O)O)C2)C1(C)C,train,8,0,1,154958
pos,POS-C007152,CCCCOP(=O)(OCCCC)OCCCC,train,5,0,1,34199
pos,POS-C007154,CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,train,32,0,1,300120
pos,POS-C007156,CCCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)n1ccnc1,train,16,0,2,192732
pos,POS-C007157,CCCCOc1cc(C)c(C)cc1S(=O)(=O)NCc1ccco1,train,5,0,1,526348
pos,POS-C007158,CCCCOc1ccc(-c2c(C#N)c(N)nc3c2CCCC3)cc1,train,6,0,1,289322
pos,POS-C007159,CCCCOc1ccc(-c2cc3c(N4CCN(CC)CC4)nccn3n2)cc1,train,8,0,1,344587
pos,POS-C007161,CCCCOc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1,train,21,0,1,247740
pos,POS-C007162,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4cc(OC)c(OC)c(OC)c4)no3)n2)cc1,train,8,0,1,386399
pos,POS-C007163,CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccccc4Br)no3)n2)cc1,train,8,0,1,546859
pos,POS-C007164,CCCCOc1ccc(-c2nc(C)c(C(=O)OCC)s2)cc1C#N,train,5,0,1,217795
pos,POS-C007165,CCCCOc1ccc(/C=N/NC(=O)c2cccnc2)cc1OCC,train,8,0,1,262284
pos,POS-C007166,CCCCOc1ccc(/C=N/NC(=O)c2sc(N)nc2C)cc1,train,8,0,1,143463
pos,POS-C007167,CCCCOc1ccc(/C=N/NC2=NC(=O)C(CC(=O)O)S2)cc1,train,9,0,1,139403
pos,POS-C007168,CCCCOc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1,train,8,0,1,180226
pos,POS-C007169,CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,train,16,0,1,236412
pos,POS-C007170,CCCCOc1ccc(C(=O)N2CCCN(S(=O)(=O)c3cn(C)cn3)CC2)cc1,train,8,0,1,299519
pos,POS-C007171,CCCCOc1ccc(C(=O)N2CCN(c3nc4ccncc4n(C)c3=O)CC2)cc1,train,8,0,1,357204
pos,POS-C007172,CCCCOc1ccc(C(=O)NC2CCS(=O)(=O)C2)cc1,train,5,0,1,109670
pos,POS-C007173,CCCCOc1ccc(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1,train,5,0,1,494283
pos,POS-C007174,CCCCOc1ccc(C(=O)NCC2CCN(C(C)C)CC2)cc1,train,8,0,1,301824
pos,POS-C007175,CCCCOc1ccc(C(=O)NCC2COc3ccccc3O2)cc1,train,8,0,1,291408
pos,POS-C007176,CCCCOc1ccc(C(=O)NCCNc2cc(-n3ccnc3C)ncn2)cc1,train,8,0,1,322316
pos,POS-C007177,CCCCOc1ccc(C(=O)NCCn2ccn3nccc23)cc1,train,16,0,1,225418
pos,POS-C007178,CCCCOc1ccc(C(=O)NCCn2nc(-n3nc(C)cc3C)ccc2=O)cc1,train,8,0,1,342458
pos,POS-C007179,CCCCOc1ccc(C(=O)NCCn2nc(C)c(-c3ccsc3)c2C)cc1,train,8,0,1,342046
pos,POS-C007180,CCCCOc1ccc(C(=O)NCc2cc(-c3ccco3)on2)cc1,train,5,0,1,253117
pos,POS-C007181,CCCCOc1ccc(C(=O)NCc2ccc3c(c2)OCO3)cc1,train,8,0,1,257704
pos,POS-C007182,CCCCOc1ccc(C(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1,train,8,0,1,488241
pos,POS-C007184,CCCCOc1ccc(C(=O)Nc2ccc(F)cc2F)cc1,train,8,0,1,166481
pos,POS-C007186,CCCCOc1ccc(C(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,train,8,0,1,493074
pos,POS-C007187,CCCCOc1ccc(C(=O)Nc2ccccc2OCC2CCCO2)cc1,train,8,0,1,342744
pos,POS-C007188,CCCCOc1ccc(C(=O)Nc2nnn(CCC)n2)cc1,train,8,0,1,109174
pos,POS-C007190,CCCCOc1ccc(C(C)NC(=O)c2cc(=O)[nH]n2C)cc1OC,train,8,0,1,476797
pos,POS-C007192,CCCCOc1ccc(CNC(=O)C2CCN(C(=O)c3cc4ccsc4[nH]3)CC2)cc1,train,5,0,1,369391
pos,POS-C007195,CCCCOc1ccc(CNC2(C)CCS(=O)(=O)C2)cc1,train,5,0,1,465043
pos,POS-C007196,CCCCOc1ccc(NC(=O)N2CC3CC2C(=O)O3)cc1,train,5,0,1,142889
pos,POS-C007201,CCCCOc1ccc(NC(=O)NCc2cc(C3CC3)n(C)n2)cc1,train,7,0,1,269216
pos,POS-C007202,CCCCOc1ccc(NC(=O)NCc2cnn3c2CCCC3)cc1,train,8,0,1,269192
pos,POS-C007203,CCCCOc1ccc(NC(=O)Nc2cnn(C3CCOC3)c2)cc1,train,16,0,2,231747
pos,POS-C007205,CCCCOc1ccc(OCCCN2CCOCC2)cc1,train,16,0,1,196857
pos,POS-C007206,CCCCOc1ccc(S(=O)(=O)N2CCCC2)cc1C(C)C,train,13,0,1,196910
pos,POS-C007208,CCCCOc1ccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1C,train,8,0,1,359232
pos,POS-C007210,CCCCOc1ccc(S(=O)(=O)NCC2CCCO2)cc1C,train,8,0,1,521324
pos,POS-C007213,CCCCOc1ccc2cc(S(=O)(=O)NCC(C)C)ccc2c1,train,5,0,1,234237
pos,POS-C007216,CCCCOc1cccc(C(=O)NC(=S)Nc2ccc(C)cc2)c1,train,5,0,1,534805
pos,POS-C007217,CCCCOc1cccc(C(=O)Nc2cccnc2Cl)c1,train,5,0,1,129529
pos,POS-C007218,CCCCOc1cccc(C(=O)Nc2ncnc3sccc23)c1,train,16,0,2,167262
pos,POS-C007219,CCCCOc1cccc(CCNCC(=O)N(C)C)c1,train,8,0,1,154038
pos,POS-C007220,CCCCOc1cccc(OCC(=O)Nc2nc3ccccc3[nH]2)c1,train,9,0,1,256433
pos,POS-C007221,CCCCOc1ccccc1-c1cc2c(=O)n(Cc3cccc(F)c3)ccn2n1,train,16,0,2,350713
pos,POS-C007222,CCCCOc1ccccc1C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,train,5,0,1,315985
pos,POS-C007224,CCCCOc1ccccc1C1C(C(=O)OCc2ccccc2)=C(N)Oc2cc(C)oc(=O)c21,train,5,0,1,392120
pos,POS-C007226,CCCCOc1nnc(C)c2c(C)n(-c3ccccc3Cl)nc12,train,8,0,1,468475
pos,POS-C007228,CCCCS(=N)(=O)CCC(N)C(=O)O,train,13,0,1,436540
pos,POS-C007229,CCCCS(=N)(=O)CC[C@H](N)C(=O)O,train,5,0,1,436545
pos,POS-C007230,CCCCS(=O)(=O)N(C)CC(=O)NCc1nccc(N2CCOCC2)n1,train,5,0,1,154733
pos,POS-C007231,CCCCS(=O)(=O)N1CCC(COCc2ccc(F)cc2)CC1,train,5,0,1,195428
pos,POS-C007232,CCCCS(=O)(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1,train,8,0,1,79449
pos,POS-C007233,CCCCS(=O)(=O)N1CCC(c2nnc(C3CC3)o2)CC1,train,16,0,1,78659
pos,POS-C007235,CCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(CCOc1ccccc1)C2=O,train,5,0,1,270360
pos,POS-C007236,CCCCS(=O)(=O)N1CCCC(Oc2ncc(Cl)cn2)C1,train,5,0,1,50896
pos,POS-C007238,CCCCS(=O)(=O)N1CCCCC1CNS(C)(=O)=O,train,8,0,1,19402
pos,POS-C007240,CCCCS(=O)(=O)N1CCN(c2ccc(-n3cccc3)nn2)CC1,train,5,0,1,151632
pos,POS-C007241,CCCCS(=O)(=O)N1CCc2c(c(-c3nnc(SCC)n3CC)nn2C)C1,train,8,0,1,197353
pos,POS-C007242,CCCCS(=O)(=O)NCC1CCN(C(=O)c2ccoc2)CC1,train,8,0,1,113655
pos,POS-C007243,CCCCS(=O)(=O)NCCNc1cc(NCC)nc(C)n1,train,11,0,2,53858
pos,POS-C007244,CCCCS(=O)(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,train,8,0,1,526469
pos,POS-C007247,CCCCSc1nc(=O)c(I)c(C)[nH]1,train,13,0,1,559160
pos,POS-C007250,CCCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1,train,5,0,1,72707
pos,POS-C007252,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,train,6,0,1,414763
pos,POS-C007253,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,5,0,1,416890
pos,POS-C007255,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O,train,5,0,1,302342
pos,POS-C007256,CCCC[C@H](CO)Nc1nc(NC)ncc1OC,train,4,0,1,33467
pos,POS-C007257,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,16,0,1,555579
pos,POS-C007258,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,8,0,1,424990
pos,POS-C007261,CCCC[C@]1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2[C@@H](c2ccccc2)N1,train,8,0,1,400733
pos,POS-C007262,CCCC[Sn](CCCC)(CCCC)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1,train,4,0,1,400956
pos,POS-C007264,CCCCc1c(CC=C(C)C)[nH]c(O)c(C)c1=O,train,8,0,1,113170
pos,POS-C007265,CCCCc1c(O)[nH]c(-c2ccccc2)c(C(=O)c2ccccc2)c1=O,train,8,0,1,333176
pos,POS-C007266,CCCCc1c(O)cc(-c2ccccc2)n(Cc2ccccc2)c1=O,train,5,0,1,336926
pos,POS-C007267,CCCCc1c(O)cc(-c2ccncc2)n(-c2ccccc2)c1=O,train,5,0,1,282368
pos,POS-C007268,CCCCc1c(O)nc2sc3cc(OC)ccc3n2c1=O,train,8,0,1,93572
pos,POS-C007269,CCCCc1c(OC)n(-c2ccccc2)n(-c2ccccc2)c1=O,train,8,0,1,287105
pos,POS-C007270,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,train,5,0,1,359910
pos,POS-C007271,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12,train,5,0,1,546220
pos,POS-C007272,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CCSC)C(=O)O)ccc12,train,5,0,1,344893
pos,POS-C007273,CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)c3ccccc3)ccc12,train,8,0,1,378647
pos,POS-C007274,CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12,train,8,0,1,321191
pos,POS-C007275,CCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,train,5,0,1,378621
pos,POS-C007277,CCCCc1cc(=O)oc2cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,train,8,0,1,385331
pos,POS-C007278,CCCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,385281
pos,POS-C007280,CCCCc1cc(C(=O)OCC(=O)c2cccs2)c2ccccc2n1,train,6,0,1,280974
pos,POS-C007281,CCCCc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)s1,train,6,0,1,535119
pos,POS-C007282,CCCCc1ccc(-n2nc3cc(N)c(Cl)cc3n2)cc1,train,5,0,1,517062
pos,POS-C007283,CCCCc1ccc(-n2nnc(C(=O)NC3CCCC3)c2C)cc1,train,5,0,1,268874
pos,POS-C007284,CCCCc1ccc(C(=O)O)nc1,train,13,0,1,3748
pos,POS-C007286,CCCCc1ccc(N=CNO)c(C)c1,train,8,0,1,506215
pos,POS-C007287,CCCCc1ccc(NC(=O)C23CCC(C)(C(=O)O2)C3(C)C)cc1,train,5,0,1,298504
pos,POS-C007288,CCCCc1ccc(NC(=O)CN2C(=O)CSC(C)C2=O)cc1,train,5,0,1,187009
pos,POS-C007289,CCCCc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)cc1,train,8,0,1,487499
pos,POS-C007290,CCCCc1ccc(NC(=O)c2cc(=O)c(OCC)co2)cc1,train,10,0,1,222873
pos,POS-C007293,CCCCc1ccc(NC(=O)c2cnc3scc(C)n3c2=O)cc1,train,8,0,1,213492
pos,POS-C007296,CCCCc1ccc(NC(C)=O)c(C)c1,train,5,0,1,50662
pos,POS-C007297,CCCCc1ccc(OCC(=O)N/N=C/c2ccco2)cc1,train,5,0,1,180009
pos,POS-C007298,CCCCc1ccc2[nH]c(C)c(CN3CCCCC3)c(=O)c2c1,train,5,0,1,298718
pos,POS-C007299,CCCCc1ccc2nc(NC(=O)OC)[nH]c2c1,train,8,0,1,46875
pos,POS-C007302,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,13,0,1,552432
pos,POS-C007304,CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1,train,5,0,1,486677
pos,POS-C007307,CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CN)cc1,train,5,0,1,339880
pos,POS-C007309,CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CCN(CC)CC,train,13,0,1,301086
pos,POS-C007311,CCCCc1nc2ccccc2c(=O)n1-c1ccc2ccccc2c1,train,5,0,1,331377
pos,POS-C007312,CCCCc1nc2ccccc2c(=O)n1CCc1ccccc1,train,8,0,1,286753
pos,POS-C007313,CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,train,24,0,1,353499
pos,POS-C007316,CCCCc1nnc2sc(-c3ccc4c(c3)OCCO4)nn12,train,8,0,1,94228
pos,POS-C007319,CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,train,16,0,1,379415
pos,POS-C007320,CCCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2c(c(=O)c3ccccc3n2C)c1=O,train,8,0,1,378298
pos,POS-C007322,CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCNC(=O)C1)n2C,train,5,0,1,460281
pos,POS-C007325,CCCCn1c(=O)c(C(=O)c2nn[nH]n2)c(O)c2ccccc21,train,8,0,1,513031
pos,POS-C007326,CCCCn1c(=O)nc2n(-c3cccc(Br)c3)c3ccccc3cc-2c1=O,train,5,0,1,304719
pos,POS-C007328,CCCCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SC,train,8,0,1,149273
pos,POS-C007329,CCCCn1c(NCc2ccc(OC)cc2)nc2ccccc21,train,8,0,1,261807
pos,POS-C007330,CCCCn1c(SCC(=O)O)nc2cc(-c3ccc(F)cc3)sc2c1=O,train,8,0,1,206393
pos,POS-C007331,CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O,train,7,0,1,294317
pos,POS-C007332,CCCCn1nc2ccc(S(=O)(=O)N3CCCCCC3)cn2c1=O,train,8,0,1,152910
pos,POS-C007334,CCCCn1ncc(NC(=O)NCC2CCOC(C)C2)c1C,train,8,0,1,465324
pos,POS-C007335,CCCCn1nccc1NC(=O)Cn1ccc(C(F)(F)F)n1,train,8,0,1,45151
pos,POS-C007336,CCCCn1nnc(NC(=O)COc2ccc(Cl)cc2C)n1,train,8,0,1,70975
pos,POS-C007338,CCCCn1nnc(NC(=O)c2ccc(-c3ccccc3)cc2)n1,train,8,0,1,214826
pos,POS-C007339,CCCCn1nnc(NC(=O)c2ccc(C(C)(C)C)cc2)n1,train,8,0,1,151397
pos,POS-C007341,CCCCn1nnc(NC(=S)NC(=O)c2cccs2)n1,train,8,0,1,504599
pos,POS-C007342,CCCCn1nnc(NCc2cc(Br)ccc2OC)n1,train,8,0,1,48277
pos,POS-C007343,CCCCn1nnc(NCc2cc(OC)c(OC)c(OC)c2)n1,train,5,0,1,113012
pos,POS-C007345,CCCCn1nnc(NCc2ccc(OCc3ccccc3)cc2)n1,train,8,0,1,262854
pos,POS-C007347,CCCCn1nnnc1NCc1ccc(-c2ccc(F)cc2)o1,train,5,0,1,462570
pos,POS-C007349,CCCN(C(=O)CC)c1nc(-c2cccc(Br)c2)cs1,train,5,0,1,94886
pos,POS-C007350,CCCN(C(=O)c1ccc2nncn2c1)C1CCc2ccccc2C1,train,8,0,1,539350
pos,POS-C007351,CCCN(C(=O)c1ccccc1NC(=O)[C@H]1CCCC(=O)N1)C(C)C,train,8,0,1,536398
pos,POS-C007352,CCCN(C(=O)c1cccnc1)C1CC(=O)N(C)C1=O,train,8,0,1,68968
pos,POS-C007353,CCCN(C(=O)c1ccnn1C)C1CCS(=O)(=O)C1,train,5,0,1,32127
pos,POS-C007354,CCCN(C(=O)c1cnn(C)c1)C1CC(=O)N(C)C1=O,train,5,0,1,49431
pos,POS-C007355,CCCN(C(=O)c1occc1C)C1CC(=O)N(C)C1=O,train,5,0,1,71729
pos,POS-C007356,CCCN(C)C(=O)CCc1cc2cc(OC)ccc2[nH]c1=O,train,8,0,1,186899
pos,POS-C007358,CCCN(C)S(=O)(=O)c1cc(-c2nc(C)cs2)n(CC(=O)N2CCCCC2)c1,train,8,0,1,536775
pos,POS-C007360,CCCN(CC(=O)O)C(=O)C1COc2ccccc2O1,train,5,0,1,70528
pos,POS-C007361,CCCN(CC(=O)O)C(=O)c1ccc(C)[nH]c1=O,train,5,0,1,29519
pos,POS-C007363,CCCN(CC(=O)O)C(=O)c1cnc2n1CCOC2,train,8,0,1,30507
pos,POS-C007364,CCCN(CC(=O)O)C(=O)c1ncsc1C(C)C,train,5,0,1,31349
pos,POS-C007365,CCCN(CC(C)(C)O)C(=O)Nc1ccn2cc(C)nc2c1,train,8,0,1,152726
pos,POS-C007367,CCCN(CC1COc2ccccc2O1)c1ncnc2c1ncn2C,train,8,0,1,474888
pos,POS-C007368,CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,train,29,0,1,234905
pos,POS-C007370,CCCN(CCC)C(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1,train,5,0,1,234999
pos,POS-C007371,CCCN(CCC)C(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1,train,8,0,1,300283
pos,POS-C007373,CCCN(CCC)C(=O)c1cc(-c2ccccn2)nc2ccccc12,train,4,0,1,315599
pos,POS-C007374,CCCN(CCC)C(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](c1cnn(C)c1)N2,train,8,0,1,232814
pos,POS-C007375,CCCN(CCC)C(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,train,8,0,1,301563
pos,POS-C007376,CCCN(CCC)C(=O)c1ccc(NC(=O)c2ccncc2)cc1,train,8,0,1,480477
pos,POS-C007377,CCCN(CCC)C(=O)c1ccc(NC(=O)c2scnc2COC)cc1,train,8,0,1,535858
pos,POS-C007381,CCCN(CCC)C1CCc2cccc(O)c2C1,train,5,0,1,153922
pos,POS-C007383,CCCN(CCC)Cc1ccc(CNC(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)o1,train,8,0,1,372480
pos,POS-C007385,CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12,train,6,0,1,546520
pos,POS-C007388,CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2ncsc2C1,train,8,0,1,493337
pos,POS-C007389,CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1,train,5,0,1,91937
pos,POS-C007390,CCCN(CCc1cccs1)C1CCc2c(O)cccc2C1,train,8,0,1,268044
pos,POS-C007391,CCCN(CCc1cccs1)[C@@H]1CCc2c(O)cccc2C1,train,8,0,1,268077
pos,POS-C007393,CCCN(Cc1c(F)cccc1Cl)C(=O)c1cc(C(=O)O)[nH]n1,train,5,0,1,89204
pos,POS-C007394,CCCN(Cc1ccc(C)cc1)C(=O)C1CCC(C(=O)O)O1,train,8,0,1,191901
pos,POS-C007395,CCCN(Cc1ccsc1)C(=O)C(C)Oc1ccccc1,train,8,0,1,185359
pos,POS-C007396,CCCN(Cc1ccsc1)C(=O)c1cc(=O)c2ccccc2o1,train,8,0,1,208206
pos,POS-C007397,CCCN(Cc1ccsc1)S(=O)(=O)c1cccc2cccnc12,train,8,0,1,523804
pos,POS-C007398,CCCN(Cc1nc(C(=O)O)co1)C1CCc2ccccc2C1,train,8,0,1,224375
pos,POS-C007399,CCCN(c1ccc(OCC)cc1)c1nc(C(=O)OCC)nc2ccccc12,train,8,0,1,339536
pos,POS-C007400,CCCN1C(=O)C(C)(C)COc2ccc(NC(=O)c3ccc(Cl)cc3)cc21,train,8,0,1,315056
pos,POS-C007401,CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(CC)s3)cc21,train,5,0,1,296719
pos,POS-C007402,CCCN1C(=O)C(CC(=O)NC(C)CC)Sc2ncccc21,train,13,0,2,150467
pos,POS-C007404,CCCN1C(=O)CCc2cc(NC(=O)c3cccs3)ccc21,train,5,0,1,523721
pos,POS-C007405,CCCN1C(=O)CCc2cc(NC(=O)c3ccn(CC)n3)ccc21,train,13,0,2,225413
pos,POS-C007406,CCCN1C(=O)COc2ccc(-c3noc(-c4cccc(NC(=O)c5ccco5)c4)n3)cc21,train,5,0,1,362547
pos,POS-C007407,CCCN1C(=O)Cc2cc(C(=O)N3CCCCCC3)ccc21,train,5,0,1,230699
pos,POS-C007408,CCCN1C(=O)c2c(C(=O)NCc3ccc(OC(C)C)cc3)ncn2CC1(C)C(=O)NC1CCCC1,train,7,0,1,396202
pos,POS-C007409,CCCN1C(=O)c2cc(S(=O)(=O)N3CCCCC3C)ccc2Oc2cccnc21,train,5,0,1,320198
pos,POS-C007410,CCCN1C(=O)c2cc(S(=O)(=O)NCCc3cccs3)ccc2Oc2cccnc21,train,10,0,2,311415
pos,POS-C007413,CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O,train,21,0,1,316594
pos,POS-C007415,CCCN1CCC(CNC(=O)NCc2ccc(-n3ccnc3C)c(F)c2)C1,train,5,0,1,298686
pos,POS-C007416,CCCN1CCC(CNc2nccc3[nH]cnc23)C1,train,8,0,1,455404
pos,POS-C007417,CCCN1CCC(N2CCC[C@H]2c2nc(-c3ccccc3)n[nH]2)CC1,train,5,0,1,300311
pos,POS-C007419,CCCN1CCC2(CC1)NC(=O)N(CC(=O)N1CCN(C(=O)OCC)CC1)C2=O,train,8,0,1,272800
pos,POS-C007420,CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C,train,64,0,1,195433
pos,POS-C007421,CCCN1CCCc2cc(CCNC(=O)c3ccccc3F)ccc21,train,5,0,1,319622
pos,POS-C007422,CCCN1CCCc2cc(CCNS(=O)(=O)CC(C)C)ccc21,train,5,0,1,237656
pos,POS-C007423,CCCN1CCN(C(=O)C2CCCN(c3nccc(C)n3)C2)CC1,train,8,0,1,237460
pos,POS-C007427,CCCN1CCN(C(=O)c2cc(-c3ccc(F)cc3)cn2CC)CC1,train,8,0,1,296215
pos,POS-C007428,CCCN1CCN(C(=O)c2ccc(-c3ccc(N4CCSCC4)nc3)cc2)CC1,train,5,0,1,493162
pos,POS-C007429,CCCN1CCN(C(=O)c2ccc3c(c2)Sc2ncccc2C(=O)N3CC)CC1,train,8,0,1,341113
pos,POS-C007430,CCCN1CCN(C(=O)c2cn3cc(Cl)ccc3n2)CC1,train,5,0,1,102085
pos,POS-C007431,CCCN1CCN(C(=O)c2cnn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)c2C)CC1,train,6,0,1,548105
pos,POS-C007432,CCCN1CCN(CCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,train,5,0,1,549643
pos,POS-C007433,CCCN1CCN(S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCC3)oc2C)CC1,train,7,0,1,300554
pos,POS-C007434,CCCN1CCN(c2c(F)cc(S(N)(=O)=O)cc2Br)CC1,train,5,0,1,49748
pos,POS-C007435,CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1,train,8,0,1,492212
pos,POS-C007436,CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1,train,5,0,1,360663
pos,POS-C007438,CCCN1CCN(c2ncc3c(n2)CCN(Cc2ccc(OC(C)C)cc2)C3)CC1,train,5,0,1,372358
pos,POS-C007439,CCCN1CCN(c2ncc3c(n2)CCN(Cc2ccc(OC)c(OC)c2OC)C3)CC1,train,5,0,1,372388
pos,POS-C007441,CCCN1CCc2[nH]c(SCc3nc(-c4cccc(Cl)c4)oc3C)nc(=O)c2C1,train,5,0,1,315117
pos,POS-C007443,CCCN1CCn2cc(C(=O)NCc3ccc(Br)cc3)nc2C1,train,5,0,1,525233
pos,POS-C007444,CCCN1CNC(=S)N(c2ccc(C(=O)OCC)cc2)C1,train,13,0,1,108431
pos,POS-C007446,CCCN1C[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@H]1C,train,13,0,1,419946
pos,POS-C007449,CCCN=C(NS(=O)(=O)c1cccs1)c1ccccc1,train,8,0,1,66472
pos,POS-C007452,CCCNC(=O)C1CCCN(C(=O)Cc2ccc3cn[nH]c3c2)C1,train,8,0,1,476419
pos,POS-C007453,CCCNC(=O)C1CCCN(C(=O)c2csnc2C)C1,train,8,0,1,511275
pos,POS-C007458,CCCNC(=O)CN1CCC(Nc2cc(C(F)(F)F)nc3ncnn23)CC1,train,8,0,1,147964
pos,POS-C007460,CCCNC(=O)CSc1cc(NCc2ccc(Cl)cc2)ncn1,train,8,0,1,137095
pos,POS-C007461,CCCNC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N,train,5,0,1,120520
pos,POS-C007462,CCCNC(=O)CSc1nc2c(c(=O)n(Cc3ccc(C)cc3)c(=O)n2C)n1C,train,5,0,1,295647
pos,POS-C007463,CCCNC(=O)Cn1nc2cc(-c3ccccc3)nc(C)n2c1=O,train,10,0,1,177276
pos,POS-C007464,CCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C1C)OCO3,train,8,0,1,287730
pos,POS-C007465,CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1,train,8,0,1,456757
pos,POS-C007466,CCCNC(=O)Nc1cc(-c2ccccc2)sc1C(=O)OCC,train,5,0,1,180300
pos,POS-C007467,CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl,train,7,0,1,284182
pos,POS-C007468,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,5,0,1,477358
pos,POS-C007469,CCCNC(=O)c1c(N)n(CC(C)C)c2nc3ccccc3nc12,train,8,0,1,229089
pos,POS-C007470,CCCNC(=O)c1cccc(COc2ccc3ccccc3c2)c1,train,8,0,1,542003
pos,POS-C007471,CCCNC(=O)c1cccc(NC(=O)N2CCOCC(C)C2)c1,train,8,0,1,194503
pos,POS-C007472,CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C,train,8,0,1,341324
pos,POS-C007473,CCCNC(=O)c1nnc2c(-c3c(F)cccc3OC)cccc2c1N,train,8,0,1,248865
pos,POS-C007475,CCCNC(=O)c1nnn(-c2ccc(OCC)cc2)c1COC,train,8,0,1,149468
pos,POS-C007476,CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC,train,16,0,1,508353
pos,POS-C007477,CCCNC(C)C(=O)Nc1ccccc1C,train,16,0,1,50932
pos,POS-C007478,CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,train,13,0,1,323740
pos,POS-C007481,CCCNS(=O)(=O)c1ccc(CCC(=O)N2CCOCC2)cc1,train,5,0,1,464596
pos,POS-C007482,CCCN[C@@H]1CCc2c(O)cccc2C1,train,8,0,1,50675
pos,POS-C007483,CCCN[C@@H]1CCc2nc(N)sc2C1,train,13,0,1,5604
pos,POS-C007484,CCCN[C@H]1CCc2c(O)cccc2C1,train,8,0,1,50667
pos,POS-C007485,CCCN[C@H]1CCc2nc(N)sc2C1,train,41,0,1,5596
pos,POS-C007487,CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,train,14,0,1,457200
pos,POS-C007489,CCCNc1cc(N2CCC(CCC(=O)NCCN3CCc4ccccc4C3)CC2)ncn1,train,8,0,1,551794
pos,POS-C007490,CCCNc1cc(N2CCC(CCC(=O)NCc3c(C)nn(C)c3C)CC2)ncn1,train,8,0,1,347075
pos,POS-C007491,CCCNc1cc(N2CCC(CCC(=O)NCc3ccccc3OC)CC2)ncn1,train,7,0,1,360685
pos,POS-C007493,CCCNc1cc(N2CCC(CCC(=O)Nc3ccc4c(c3)OCCO4)CC2)ncn1,train,4,0,1,359812
pos,POS-C007495,CCCNc1ccc2ncc(-c3ccc4[nH]ncc4c3)n2n1,train,6,0,1,128845
pos,POS-C007496,CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1,train,16,0,2,487855
pos,POS-C007497,CCCNc1nc(NCCC)nc(N(C)OC)n1,train,8,0,1,19357
pos,POS-C007498,CCCNc1nc(SCCC)nc2c1cnn2CCN,train,8,0,1,53251
pos,POS-C007499,CCCNc1ncnc2sc3c(c12)C(C(=O)OCC)CC3,train,8,0,1,102988
pos,POS-C007500,CCCOC(=O)C1C2C=CC3(CN(C4CCCCC4)C(=O)C13)O2,train,8,0,1,234342
pos,POS-C007501,CCCOC(=O)c1c(NC(=O)C2CCCCC2)sc(C)c1CC,train,5,0,1,236510
pos,POS-C007502,CCCOC(=O)c1c(NC(=O)CCc2ccc(OC)cc2)sc2c1CCCC2,train,8,0,1,546204
pos,POS-C007505,CCCOCC(=O)N1CCC(n2c(=O)[nH]c3cccnc32)CC1,train,8,0,1,149399
pos,POS-C007507,CCCOCC(=O)NCc1noc(-c2ccco2)n1,train,8,0,1,27850
pos,POS-C007508,CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,train,16,0,1,154078
pos,POS-C007509,CCCOc1cc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)nc(C)n1,train,8,0,1,484179
pos,POS-C007511,CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1,train,5,0,1,498644
pos,POS-C007512,CCCOc1cc(S(=O)(=O)NCCCn2ccnc2)ccc1Cl,train,8,0,1,105232
pos,POS-C007513,CCCOc1cc(S(=O)(=O)NCc2ccncc2)ccc1Br,train,5,0,1,94881
pos,POS-C007514,CCCOc1ccc(-c2csc(NC(=O)c3ccn(C)n3)n2)cc1,train,8,0,1,172358
pos,POS-C007515,CCCOc1ccc(-c2nc(SC)nc(N3CCC(C)CC3)c2C#N)cc1OC,train,6,0,1,343367
pos,POS-C007516,CCCOc1ccc(-n2nnc(C(=O)N3CCOCC3)c2C)cc1,train,16,0,1,188583
pos,POS-C007517,CCCOc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1,train,8,0,1,194343
pos,POS-C007518,CCCOc1ccc(/C=N/n2c(=S)[nH]nc(C)c2=O)cc1OC,train,5,0,1,100891
pos,POS-C007519,CCCOc1ccc(Br)cc1C(=O)N1CCOCC1,train,8,0,1,510514
pos,POS-C007520,CCCOc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1,train,8,0,1,342665
pos,POS-C007521,CCCOc1ccc(C(=O)NC(=S)Nc2nnn(CC)n2)cc1,train,5,0,1,72684
pos,POS-C007522,CCCOc1ccc(C(=O)NCC2OCCc3ccccc32)cc1OC,train,8,0,1,321049
pos,POS-C007523,CCCOc1ccc(C(=O)NS(=O)(=O)c2cnn3c2OCCC3)c(OCCC)c1,train,5,0,1,480697
pos,POS-C007528,CCCOc1ccc(C2CC(=O)Nc3cc(C)c(C)cc32)cc1,train,5,0,1,290987
pos,POS-C007529,CCCOc1ccc(CCC(=O)N2CC(Nc3ncccn3)C2)cc1,train,8,0,1,265404
pos,POS-C007530,CCCOc1ccc(CCC(=O)N2CCC(n3ccnn3)C2)cc1,train,8,0,1,476574
pos,POS-C007531,CCCOc1ccc(CCC(=O)NC(Cn2nccn2)C(C)C)cc1,train,5,0,1,536738
pos,POS-C007532,CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1,train,5,0,1,553500
pos,POS-C007533,CCCOc1ccc(CN2CCC(NC(=O)C3CCC3)C2)cn1,train,16,0,2,235848
pos,POS-C007534,CCCOc1ccc(CN2CCC(NC(=O)c3ccoc3)C2)cn1,train,8,0,1,228404
pos,POS-C007537,CCCOc1ccc(CN2CCN(C(=O)c3cnccn3)CC2)cn1,train,8,0,1,229395
pos,POS-C007538,CCCOc1ccc(CNC(=O)C2CC(=O)N(c3ccc(OC)cc3)C2)cc1,train,8,0,1,545850
pos,POS-C007540,CCCOc1ccc(CNC(=O)c2cnc(OC)nc2)cc1,train,8,0,1,138646
pos,POS-C007541,CCCOc1ccc(Cc2c(O)nc(SC)[nH]c2=O)cc1C,train,10,0,2,142539
pos,POS-C007542,CCCOc1ccc(Cl)cc1C(=O)N1CC(n2nc(C)nc2C)C1,train,8,0,1,525307
pos,POS-C007543,CCCOc1ccc(NC(=O)c2cncc(-c3cnn(C)c3)c2)cc1Cl,train,5,0,1,248362
pos,POS-C007548,CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc2c(CCC)nn(C)c2c(=O)[nH]1,train,26,0,1,382351
pos,POS-C007549,CCCOc1ccc(S(=O)(=O)NCCN2CCN(c3ccc(F)cc3)CC2)cc1,train,8,0,1,323936
pos,POS-C007550,CCCOc1ccc(S(=O)(=O)NCc2ccccn2)cc1C(C)C,train,8,0,1,231028
pos,POS-C007551,CCCOc1ccc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)COC)CCC3)cc1C,train,8,0,1,343212
pos,POS-C007553,CCCOc1ccc2c(c1)CCN(C(=O)Cc1cn(CC)nn1)C2,train,8,0,1,476368
pos,POS-C007555,CCCOc1ccc2nc(NC(=O)OC)[nH]c2c1,train,8,0,1,27760
pos,POS-C007556,CCCOc1cccc(C(=O)NCCNC(=O)c2ccco2)c1,train,8,0,1,524784
pos,POS-C007557,CCCOc1cccc(C(=O)Nc2cc(NC(=O)c3ccco3)ccc2OC)c1,train,8,0,1,334322
pos,POS-C007559,CCCOc1cccc(C(=O)Nc2ccc3c(c2)OCCO3)c1,train,8,0,1,215683
pos,POS-C007560,CCCOc1cccc(Oc2cc3c(cc2N)n(C)c(=O)n3C)c1,train,16,0,2,221112
pos,POS-C007561,CCCOc1cccc2c1CCN(Cc1ccc(F)cc1)C2=O,train,8,0,1,252071
pos,POS-C007564,CCCOc1ccccc1C(=O)Nc1nonc1-c1ccccc1,train,8,0,1,207423
pos,POS-C007565,CCCOc1ccccc1N1C(=O)CC(N2CCOCC2)C1=O,train,16,0,1,187107
pos,POS-C007566,CCCOc1ccccc1NC(=NS(=O)(=O)c1ccc(C)cc1)Nc1nc(C)cc(C)n1,train,5,0,1,357212
pos,POS-C007567,CCCOc1ccccc1NC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1,train,5,0,1,147553
pos,POS-C007568,CCCOc1ccn2c(C(C)=O)cc(-c3cccc(OC)c3)c2c1,train,8,0,1,285662
pos,POS-C007569,CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1,train,8,0,1,483023
pos,POS-C007570,CCCOc1ccnc2c1c(=O)n(CCC(C)C)c(=O)n2C,train,8,0,1,150745
pos,POS-C007579,CCCOc1nc2ccccc2nc1N1CCCC(C(=O)NC2CCCCC2C)C1,train,8,0,1,549869
pos,POS-C007580,CCCOc1nccnc1N1CCC(N(C)C(=O)c2ccc(C)nc2)C1,train,8,0,1,267685
pos,POS-C007581,CCCOc1nccnc1N1CCC(NC(=O)Cc2c(C)noc2C)C1,train,8,0,1,234088
pos,POS-C007582,CCCOc1nccnc1N1CCC(NC(=O)Cc2cccnc2)C1,train,8,0,1,229403
pos,POS-C007584,CCCOc1nccnc1N1CCC(NS(=O)(=O)C2CC2)C1,train,8,0,1,78339
pos,POS-C007587,CCCOc1nn(CCC)cc1C(=O)N1CCN(Cc2ccccc2)CC1,train,8,0,1,543959
pos,POS-C007589,CCCOc1nn(CCC)cc1C(=O)Nc1ccccc1Cl,train,5,0,1,141322
pos,POS-C007591,CCCS(=O)(=O)N1CCC(C(=O)NC2CCCCC2C)CC1,train,5,0,1,521440
pos,POS-C007592,CCCS(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1,train,5,0,1,108064
pos,POS-C007593,CCCS(=O)(=O)N1CCCC(Oc2nccnc2N(C)C)C1,train,8,0,1,79465
pos,POS-C007594,CCCS(=O)(=O)N1CCCC(c2nc(C(=O)O)c(C)[nH]2)C1,train,5,0,1,52188
pos,POS-C007595,CCCS(=O)(=O)N1CCCC1C(=O)O,train,5,0,1,436326
pos,POS-C007596,CCCS(=O)(=O)N1CCCc2cc(NC(=O)Cc3ccc(OCC)cc3)ccc21,train,5,0,1,343155
pos,POS-C007597,CCCS(=O)(=O)N1CCCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21,train,8,0,1,291671
pos,POS-C007598,CCCS(=O)(=O)N1CCCc2cc(NC(=O)Nc3ccccc3OCC)ccc21,train,8,0,1,323224
pos,POS-C007599,CCCS(=O)(=O)N1CCCc2cc(NC(=O)c3cc(Cl)ccc3OC)ccc21,train,8,0,1,288761
pos,POS-C007600,CCCS(=O)(=O)N1CCCc2ccc(NC(=O)c3ccc4c(c3)OCO4)cc21,train,8,0,1,287315
pos,POS-C007601,CCCS(=O)(=O)N1CCCn2nc(-c3cccc(OC)c3)cc2C1,train,8,0,1,190463
pos,POS-C007602,CCCS(=O)(=O)N1CCN(C(=O)CC(C)(C)CC(=O)O)CC1,train,5,0,1,511882
pos,POS-C007603,CCCS(=O)(=O)N1CCN(CC(=O)c2cccs2)CC1,train,8,0,1,51148
pos,POS-C007604,CCCS(=O)(=O)N1CCN(Cc2c(C)noc2C)CC1,train,8,0,1,53313
pos,POS-C007606,CCCS(=O)(=O)N1CCN(c2ccc3nnc(CC)n3n2)CC1,train,5,0,1,78465
pos,POS-C007607,CCCS(=O)(=O)N1CCN(c2nc3ccccc3[nH]2)CC1,train,8,0,1,75814
pos,POS-C007609,CCCS(=O)(=O)N1CCc2ccc(NC(=O)NCCOc3ccccc3)cc2C1,train,8,0,1,323216
pos,POS-C007611,CCCS(=O)(=O)NC1CC(N(C)c2ncnc3[nH]ccc23)C1,train,16,0,1,77197
pos,POS-C007612,CCCS(=O)(=O)NCCNc1ccc(-n2cccn2)nn1,train,8,0,1,31852
pos,POS-C007613,CCCS(=O)(=O)NCCn1ncc2c(N3CCCC3)ncnc21,train,6,0,1,78470
pos,POS-C007616,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F,train,5,0,1,158373
pos,POS-C007617,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F,train,5,0,1,158651
pos,POS-C007618,CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,train,13,0,2,459263
pos,POS-C007620,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2ccccn2c1C(=O)N/N=C/c1cccc(F)c1,train,8,0,1,337287
pos,POS-C007621,CCCS(=O)(=O)c1ccccc1C(=O)Nc1nc2ccccc2[nH]1,train,8,0,1,167890
pos,POS-C007622,CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cc(C)c(C)cc3C)cc2s1,train,4,0,1,534860
pos,POS-C007623,CCCS(=O)(=O)c1nc2ccccc2n1Cc1ccccc1F,train,8,0,1,523053
pos,POS-C007624,CCCSCc1nnc2sc(-c3cc(C(C)C)[nH]n3)nn12,train,8,0,1,49628
pos,POS-C007625,CCCSCc1nnc2sc(-c3cc4ccccc4[nH]3)nn12,train,8,0,1,457099
pos,POS-C007628,CCCSCc1nnc2sc(-c3cccc4ccccc34)nn12,train,8,0,1,165653
pos,POS-C007629,CCCSCc1nnc2sc(C(CC)c3ccccc3)nn12,train,8,0,1,144266
pos,POS-C007633,CCCSc1nc(Cl)c(N)c(N[C@@H]2C[C@H](O)[C@H]3OC(C)(C)O[C@H]32)n1,train,16,0,2,112044
pos,POS-C007634,CCCSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2,train,21,0,2,233448
pos,POS-C007635,CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1,train,3,0,1,546536
pos,POS-C007638,CCCSc1nc2ccccc2c2nc(-c3cccnc3)nn12,train,5,0,1,162891
pos,POS-C007640,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,train,5,0,1,540072
pos,POS-C007641,CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,train,5,0,1,540067
pos,POS-C007642,CCCSc1ncc(Cl)c(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)n1,train,5,0,1,178650
pos,POS-C007645,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(CC)cc2)n1,train,5,0,1,322671
pos,POS-C007646,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(F)cc2)n1,train,5,0,1,258023
pos,POS-C007647,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,train,5,0,1,484169
pos,POS-C007650,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1,train,5,0,1,484174
pos,POS-C007651,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,train,5,0,1,484210
pos,POS-C007653,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,train,5,0,1,491987
pos,POS-C007654,CCCSc1nnc(CNC(=O)c2cccc(C(F)(F)F)c2)o1,train,8,0,1,60981
pos,POS-C007656,CCCSc1nnc2c3ccccc3c3ccccc3c2n1,train,10,0,1,202231
pos,POS-C007657,CCC[C@@H](C(=O)O)N1C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@@H]1C,train,8,0,1,195687
pos,POS-C007658,CCC[C@@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,train,8,0,1,497132
pos,POS-C007660,CCC[C@@H](O)[C@H](O)[C@@H]1CC(OC)=CC(=O)O1,train,5,0,1,18641
pos,POS-C007661,CCC[C@@H](O)[C@H](O)c1cc(OC)cc(=O)o1,train,5,0,1,504663
pos,POS-C007662,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,train,16,0,1,238335
pos,POS-C007663,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)Cl)N(C)C1,train,13,0,1,238266
pos,POS-C007664,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,10,0,1,238302
pos,POS-C007665,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,5,0,1,408814
pos,POS-C007667,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,8,0,1,555539
pos,POS-C007668,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,16,0,1,272875
pos,POS-C007669,CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1,train,5,0,1,396548
pos,POS-C007671,CCC[C@H](Nc1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1,train,8,0,1,370435
pos,POS-C007675,CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C=NCCc1ccccc1,train,8,0,1,489820
pos,POS-C007677,CCCc1c(-c2ccccc2)[nH]n(-c2ccccn2)c1=O,train,8,0,1,167119
pos,POS-C007678,CCCc1c(C(=O)N(C)c2ccccc2)nnn1-c1ccccc1,train,8,0,1,253696
pos,POS-C007682,CCCc1c(C)nc2ncnn2c1N1CCN(c2ccccn2)CC1,train,8,0,1,531124
pos,POS-C007689,CCCc1cc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)ccn1,train,5,0,1,213518
pos,POS-C007691,CCCc1cc(-c2nn3c(Cc4ccccc4)nnc3s2)n(C)n1,train,7,0,1,173503
pos,POS-C007692,CCCc1cc(-n2ccnc2CC)n2ncc(-c3ccccc3)c2n1,train,5,0,1,285161
pos,POS-C007693,CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC(F)F)cc2)n1,train,5,0,1,130075
pos,POS-C007694,CCCc1cc(=O)c2ccccc2n1C,train,6,0,1,43984
pos,POS-C007695,CCCc1cc(=O)n(CC(=O)NCCc2ccccc2)c(-n2nc(C)cc2C)n1,train,8,0,1,342395
pos,POS-C007696,CCCc1cc(=O)n(CC(=O)Nc2cccc(F)c2)c(-n2nc(C)cc2C)n1,train,8,0,1,286642
pos,POS-C007699,CCCc1cc(=O)nc(SCC(=O)Nc2ccc(OCC)cc2)[nH]1,train,8,0,1,183836
pos,POS-C007701,CCCc1cc(=O)nc(SCCOc2ccc(Cl)cc2)[nH]1,train,8,0,1,95146
pos,POS-C007702,CCCc1cc(=O)nc(SCc2nc3ccccc3[nH]2)[nH]1,train,5,0,1,457859
pos,POS-C007704,CCCc1cc(=O)nc2[nH]nc(SCc3cccc(C(F)(F)F)c3)n12,train,8,0,1,123277
pos,POS-C007705,CCCc1cc(=O)nc2[nH]nc(SCc3ccccc3F)n12,train,5,0,1,90202
pos,POS-C007706,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,train,8,0,1,378639
pos,POS-C007707,CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@H](C(=O)O)[C@H](C)CC)ccc12,train,5,0,1,546323
pos,POS-C007708,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(=O)O)C(=O)O)ccc12,train,5,0,1,534637
pos,POS-C007709,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](CCC(=O)O)C(=O)O)ccc12,train,5,0,1,291486
pos,POS-C007710,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,385276
pos,POS-C007711,CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,train,5,0,1,549078
pos,POS-C007713,CCCc1cc(=O)oc2c(CN[C@H](Cc3ccccc3)C(=O)O)c(O)ccc12,train,5,0,1,336936
pos,POS-C007716,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,train,5,0,1,323808
pos,POS-C007717,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,385286
pos,POS-C007718,CCCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,train,8,0,1,549083
pos,POS-C007719,CCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,375833
pos,POS-C007721,CCCc1cc(C(=O)N/N=C/c2ccc(C)o2)c2ccccc2n1,train,5,0,1,249396
pos,POS-C007723,CCCc1cc(C(=O)N2CCCC(c3nc(C)no3)C2)sc1C,train,8,0,1,189786
pos,POS-C007724,CCCc1cc(C(=O)NCC(c2cccc(F)c2)N(C)C)n[nH]1,train,8,0,1,189710
pos,POS-C007725,CCCc1cc(C(=O)NC[C@@H](O)c2cccc(Br)c2)n[nH]1,train,5,0,1,98072
pos,POS-C007727,CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1,train,8,0,1,480835
pos,POS-C007728,CCCc1cc(C(=O)Nc2cccc(Cl)c2Cl)n(C)n1,train,8,0,1,454042
pos,POS-C007729,CCCc1cc(C(=O)OC)c(NC(=O)C2CCCCC2C(=O)O)s1,train,5,0,1,192047
pos,POS-C007731,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C,train,5,0,1,413222
pos,POS-C007732,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)nc2c1cnn2C(C)C,train,5,0,1,406713
pos,POS-C007734,CCCc1cc(N2CC(S(C)(=O)=O)C2)n2ncnc2n1,train,8,0,1,30636
pos,POS-C007736,CCCc1cc(N2CCN(C(=O)C3CCC3)CC2)nc2nnc(C)n12,train,6,0,1,531874
pos,POS-C007737,CCCc1cc(N2CCOCC2)n2nc3nc(C)cc(C)c3c2n1,train,13,0,2,229006
pos,POS-C007738,CCCc1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n(C)n1,train,8,0,1,475932
pos,POS-C007740,CCCc1cc(NC(C)CC)n2c(nc3ccccc32)c1C#N,train,8,0,1,534903
pos,POS-C007741,CCCc1cc(NC2CCCC2)n2c(nc3ccccc32)c1C#N,train,8,0,1,287467
pos,POS-C007742,CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,train,16,0,2,486061
pos,POS-C007743,CCCc1cc(NCc2cccnc2)n2nc3nc(C)cc(C)c3c2n1,train,7,0,1,288028
pos,POS-C007744,CCCc1cc(Nc2ccncc2)n2nc(C)c(-c3ccccc3)c2n1,train,15,0,2,311534
pos,POS-C007745,CCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21,train,5,0,1,269785
pos,POS-C007746,CCCc1cc2c(=O)c(-c3ccc(C(=O)OCC)o3)coc2cc1OC,train,5,0,1,283959
pos,POS-C007747,CCCc1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1,train,5,0,1,234125
pos,POS-C007748,CCCc1cc2c(cc1NC(=O)CC1CC3CCC1C3)OCO2,train,5,0,1,536043
pos,POS-C007749,CCCc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)OCO2,train,13,0,1,320953
pos,POS-C007750,CCCc1cc2c(cc1NC(=O)c1ccccc1Cl)OCO2,train,8,0,1,163682
pos,POS-C007752,CCCc1ccc(C(=O)N2CC(N3C(=O)CNC3=O)C2)cc1,train,5,0,1,138562
pos,POS-C007754,CCCc1ccc(C(=O)N2CC(N3CCc4sccc4C3)C2)cc1,train,8,0,1,292946
pos,POS-C007755,CCCc1ccc(C(=O)N2CCC(N3C(=O)COCC3=O)CC2)cc1,train,8,0,1,264422
pos,POS-C007756,CCCc1ccc(C(=O)N2CCN(c3cnsn3)CC2)cc1,train,8,0,1,519820
pos,POS-C007757,CCCc1ccc(C(=O)NC(Cn2ccnn2)C(C)C)cc1,train,10,0,1,193205
pos,POS-C007758,CCCc1ccc(C(=O)NCC2CCN(C3CCSC3)CC2)cc1,train,8,0,1,301008
pos,POS-C007759,CCCc1ccc(C(=O)NCc2ccc(-c3ccoc3)nc2)cc1,train,7,0,1,282420
pos,POS-C007760,CCCc1ccc(C(=O)NCc2cccnc2-c2ccncc2)cc1,train,8,0,1,310958
pos,POS-C007761,CCCc1ccc(OCC(=O)N(Cc2nc(-c3cccnc3)no2)C(C)C)cc1,train,8,0,1,341189
pos,POS-C007763,CCCc1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1,train,8,0,1,325111
pos,POS-C007764,CCCc1ccc(OCc2ccc(C(=O)Nc3cc(C)on3)o2)cc1,train,8,0,1,253227
pos,POS-C007765,CCCc1ccc(S(=O)(=O)N2CCC(n3cnc4c(C)cccc4c3=O)CC2)cc1,train,5,0,1,547585
pos,POS-C007766,CCCc1ccc(S(=O)(=O)N2CCCC2c2nc(-c3ccc(Cl)cc3)no2)cc1,train,5,0,1,312346
pos,POS-C007767,CCCc1ccc(S(=O)(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1,train,7,0,1,546541
pos,POS-C007770,CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,train,13,0,2,545456
pos,POS-C007771,CCCc1cnc2c(c1SCc1cc(OC)cc(OC)c1)c(=O)n(C)c(=O)n2C,train,8,0,1,320190
pos,POS-C007772,CCCc1cnc2c(c1SCc1ccc(C(=O)OC)o1)c(=O)n(C)c(=O)n2C,train,8,0,1,256593
pos,POS-C007773,CCCc1cnc2c(c1SCc1ccccn1)c(=O)n(C)c(=O)n2C,train,8,0,1,218915
pos,POS-C007774,CCCc1coc(C(=O)O)n1,train,5,0,1,434622
pos,POS-C007775,CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1,train,16,0,2,539804
pos,POS-C007776,CCCc1nc(-c2nc3cccc(F)c3c(=O)[nH]2)co1,train,8,0,1,509007
pos,POS-C007777,CCCc1nc(-c2nc3scc(-c4ccccc4)c3c(=O)[nH]2)co1,train,5,0,1,202019
pos,POS-C007780,CCCc1nc(C(=O)N2CCOCC23CCOC3)nn1-c1ccccc1Cl,train,8,0,1,261338
pos,POS-C007781,CCCc1nc(C(=O)N2CCOc3ccccc3C2C(=O)O)co1,train,8,0,1,468129
pos,POS-C007782,CCCc1nc(C(=O)NCC(c2ccc(F)cc2)N2CCOCC2)co1,train,8,0,1,480600
pos,POS-C007784,CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,8,0,1,367576
pos,POS-C007786,CCCc1nc(C)c(C(=O)NS(=O)(=O)N2CCc3ccccc32)s1,train,8,0,1,139021
pos,POS-C007787,CCCc1nc(C)c(C(=O)O)o1,train,8,0,1,435571
pos,POS-C007788,CCCc1nc(C)c(CNC(=O)N[C@@H]2C[C@H]2C2CCCCC2)o1,train,5,0,1,237251
pos,POS-C007789,CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12,train,17,0,1,360239
pos,POS-C007794,CCCc1nc(SC2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,train,10,0,2,149236
pos,POS-C007796,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,train,10,0,1,412336
pos,POS-C007797,CCCc1nc2c(N)nc3ccccc3c2s1,train,4,0,1,40624
pos,POS-C007798,CCCc1nc2c3cc(OC)c(OC)cc3n(CC(=O)Nc3ccc(F)cc3)c(=O)n2n1,train,5,0,1,333864
pos,POS-C007799,CCCc1nc2cccnc2n1C1CCN(C(=O)c2ccsc2)C1,train,8,0,1,219592
pos,POS-C007800,CCCc1nccn1S(=O)(=O)c1cc(OC)ccc1OC,train,7,0,1,71837
pos,POS-C007801,CCCc1nccnc1NC(=O)c1cc(C2CC2)nn1CC,train,8,0,1,146312
pos,POS-C007804,CCCc1nn(C)c(C(=O)Nc2cccc3ccccc23)c1Cl,train,8,0,1,529010
pos,POS-C007805,CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)[nH]c12,train,32,0,1,345370
pos,POS-C007806,CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3OCC)[nH]c12,train,16,0,1,360282
pos,POS-C007807,CCCc1nn(C)c2c(=O)nc(-c3cc(S(=O)(=O)Nc4ccc(C)cc4)ccc3OCC)[nH]c12,train,6,0,1,368371
pos,POS-C007808,CCCc1nn2c(-c3cccc(C(F)(F)F)c3)nnc2s1,train,8,0,1,36829
pos,POS-C007809,CCCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)Nc3ccc(CC)cc3)c1)NC(=O)CCC2=O,train,8,0,1,550507
pos,POS-C007813,CCCc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(CCC)c3n2)s1,train,5,0,1,320895
pos,POS-C007814,CCCc1nnc(NC(=O)Cn2cnc3ccccc3c2=O)s1,train,5,0,1,91328
pos,POS-C007815,CCCc1nnc(NC(=O)c2ccc(F)cn2)s1,train,8,0,1,11541
pos,POS-C007817,CCCc1nnc(NC(=O)c2coc(C3CCOCC3)n2)s1,train,5,0,1,72397
pos,POS-C007819,CCCc1nnc(NC2=NS(=O)(=O)c3ccccc32)s1,train,10,0,2,24621
pos,POS-C007820,CCCc1nnc2c(=O)n(CC(=O)N3CCCc4ccccc43)c3ccccc3n12,train,5,0,1,352719
pos,POS-C007822,CCCc1nnsc1C(=O)N(Cc1ccoc1)Cc1cccs1,train,5,0,1,130902
pos,POS-C007823,CCCc1nnsc1C(=O)N1CCC(c2ccccc2)C1,train,10,0,2,139640
pos,POS-C007824,CCCc1nnsc1C(=O)N1CCCN(C2CCOC2)CC1,train,8,0,1,113875
pos,POS-C007825,CCCc1nnsc1C(=O)N1CCN(CC(O)C2CC2)CC1,train,5,0,1,113883
pos,POS-C007826,CCCc1nnsc1C(=O)NC1CCC(Oc2ccccn2)CC1,train,5,0,1,188324
pos,POS-C007828,CCCc1nnsc1C(=O)NCC1CCN(c2ccncc2)CC1,train,8,0,1,470616
pos,POS-C007829,CCCc1nnsc1C(=O)NCCN1CCC(c2cccs2)CC1,train,8,0,1,193468
pos,POS-C007831,CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(C)cc4F)n3c2)n1,train,8,0,1,482061
pos,POS-C007836,CCCc1nsc(NCC2(c3ccc4c(c3)OCO4)CCOCC2)n1,train,8,0,1,228562
pos,POS-C007838,CCCc1occc1C(=O)N1CCN(C(=O)c2cc(C)oc2C)CC1,train,8,0,1,264341
pos,POS-C007840,CCCn1c(-c2ccc(Br)cc2)nc2ccc(NCc3ccc(F)cc3)nc21,train,5,0,1,544727
pos,POS-C007841,CCCn1c(-c2ccc(Br)cc2)nc2nc3ccccc3nc21,train,5,0,1,201162
pos,POS-C007842,CCCn1c(=O)c(-c2ccc(C(=O)NCCCN3CCCC3)cc2)nc2ccccc21,train,5,0,1,379948
pos,POS-C007845,CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)nc2n(CCC)c1=O,train,4,0,1,392829
pos,POS-C007846,CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O,train,4,0,1,541754
pos,POS-C007847,CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O,train,8,0,1,152792
pos,POS-C007848,CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(=O)NC(C)C)nnc12,train,5,0,1,359357
pos,POS-C007849,CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O,train,4,0,1,542557
pos,POS-C007850,CCCn1c(C(=O)Nc2cccnc2)cc2c(=O)n(C)c(=O)n(C)c21,train,5,0,1,468736
pos,POS-C007852,CCCn1c(C)c(C(=O)OCC)c(O)c(-c2ccccc2)c1=O,train,8,0,1,223003
pos,POS-C007853,CCCn1c(CCNC(=O)c2cc(F)cc(F)c2)nc2cccnc21,train,8,0,1,209302
pos,POS-C007855,CCCn1c(CCc2cccc(NS(=O)(=O)c3cnn(CC)c3)c2)nc2ccccc21,train,7,0,1,357133
pos,POS-C007856,CCCn1c(CCc2ccccc2)nnc1SCC(=O)Nc1c(C)cccc1C,train,8,0,1,357992
pos,POS-C007857,CCCn1c(CNC(=O)c2cccc(C)c2)nc2ccccc21,train,8,0,1,255694
pos,POS-C007859,CCCn1c(CNc2ccc(Br)cc2)nc2ccccc21,train,9,0,1,169795
pos,POS-C007862,CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,train,8,0,1,472901
pos,POS-C007863,CCCn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1,train,6,0,1,492411
pos,POS-C007864,CCCn1cc(-c2ccncc2)cc1C(=O)NC(C)c1ccccc1,train,4,0,1,315589
pos,POS-C007865,CCCn1cc(-c2nc(-c3ccccc3OCC)no2)c(=O)c2cc(C)ccc21,train,5,0,1,492073
pos,POS-C007866,CCCn1cc(C(=O)N2CCCC(Cc3nccs3)C2)cn1,train,8,0,1,149635
pos,POS-C007868,CCCn1cc(C(=O)NCc2ccc(F)cc2F)c(S(=O)(=O)N2CCC(C)CC2)n1,train,8,0,1,296185
pos,POS-C007869,CCCn1cc(C(=O)O)cn1,train,8,0,1,557828
pos,POS-C007870,CCCn1cc(CN2CCCN(C(=O)Nc3ccc(C4CC4)nn3)CC2)cn1,train,8,0,1,300569
pos,POS-C007874,CCCn1cc(SCC(=O)Nc2cc(C)on2)c2ccccc21,train,8,0,1,524109
pos,POS-C007876,CCCn1ccc2sc(C)c(C(=O)N3CCC4(CC3)OCCO4)c2c1=O,train,8,0,1,535666
pos,POS-C007877,CCCn1ccc2sc(C)c(C(=O)N3CCN(c4ccccn4)CC3)c2c1=O,train,8,0,1,542649
pos,POS-C007878,CCCn1ccc2sc(C)c(C(=O)NCC3CCCCC3)c2c1=O,train,16,0,2,268274
pos,POS-C007881,CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc21,train,8,0,1,235576
pos,POS-C007882,CCCn1cnc2c(NCc3ccccc3)nc(N[C@H](CC)CO)nc21,train,8,0,1,269459
pos,POS-C007883,CCCn1cnc2cc(-c3noc(COc4cccc(C)c4)n3)ccc21,train,8,0,1,283154
pos,POS-C007884,CCCn1cnc2cc(CNC(=O)CCC3CCCC3)ccc21,train,6,0,1,536297
pos,POS-C007885,CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21,train,8,0,1,537912
pos,POS-C007887,CCCn1cnc2ccc(-c3noc(-c4ccccc4F)n3)cc21,train,7,0,1,201904
pos,POS-C007889,CCCn1cnnc1C1CCCCN1C(=O)c1ccc(OC)nc1,train,8,0,1,191267
pos,POS-C007890,CCCn1cnnc1C1CCN(C(=O)C2(c3ccccc3)CC2)CC1,train,8,0,1,540280
pos,POS-C007891,CCCn1cnnc1C1CCN(C(=O)c2ccc(OC)nc2)CC1,train,8,0,1,191320
pos,POS-C007893,CCCn1nc(C)c(C(=O)NCC(CC)(CC)C(=O)OC)c1C,train,8,0,1,197447
pos,POS-C007894,CCCn1nc(C)cc1CN(C)C(=O)c1cn2ccccc2n1,train,13,0,1,184341
pos,POS-C007895,CCCn1ncc(C(=O)NCC2CCN(c3ccccc3)C2)c1C1CC1,train,8,0,1,324106
pos,POS-C007899,CCCn1nnc(NC(=O)COc2ccc3ccccc3c2)n1,train,8,0,1,131828
pos,POS-C007900,CCCn1nnc(NC(=O)c2cc(I)ccc2Cl)n1,train,5,0,1,11222
pos,POS-C007901,CCCn1nnc(NC(=O)c2cc3ccccc3cc2OC)n1,train,8,0,1,131885
pos,POS-C007902,CCCn1nnc(NC(=O)c2cccc(OCc3ccccc3)c2)n1,train,8,0,1,215154
pos,POS-C007903,CCCn1nnc(NC(=O)c2cccc3c(Br)cccc23)n1,train,5,0,1,86649
pos,POS-C007904,CCCn1nnc(NC(=S)NC(=O)c2ccc(C)cc2Cl)n1,train,8,0,1,43022
pos,POS-C007905,CCCn1nnc(NC(=S)NC(=O)c2ccc(F)cc2)n1,train,5,0,1,449539
pos,POS-C007907,CCCn1nnnc1NC(=O)COc1ccc(Br)cc1,train,10,0,1,26151
pos,POS-C007908,CCCn1nnnc1NC(=O)COc1ccc(Cl)cc1C,train,5,0,1,44919
pos,POS-C007909,CCCn1nnnc1NCc1ccc(-c2ccccc2Cl)o1,train,5,0,1,92309
pos,POS-C007910,CCCn1nnnc1NCc1ccc2c(c1)n(C)c(=O)n2C,train,5,0,1,74501
pos,POS-C007911,CCCn1nnnc1NCc1ccccc1OCc1ccc(F)cc1,train,8,0,1,530155
pos,POS-C007912,CCN(/C=N/c1cc(C)c(C#N)c2nc3ccccc3n12)CC,train,4,0,1,214431
pos,POS-C007913,CCN(/N=C/c1ccc(OC)cc1)c1cc(=O)n(C)c(=O)[nH]1,train,13,0,1,100623
pos,POS-C007914,CCN(C(=O)C12CCC(C)(C(=O)O1)C2(C)C)c1ccccc1,train,8,0,1,531262
pos,POS-C007915,CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1,train,16,0,2,529860
pos,POS-C007916,CCN(C(=O)CCCC(=O)N(CC)c1ccccc1)c1ccccc1,train,8,0,1,488130
pos,POS-C007917,CCN(C(=O)CCc1ccccc1)c1nc(-c2ccccc2)cs1,train,10,0,1,282779
pos,POS-C007918,CCN(C(=O)CO)[C@H]1CN(C(=Nc2cccc(OC(F)F)c2)NC#N)N=C1c1ccc(Cl)c(Cl)c1,train,5,0,1,331033
pos,POS-C007919,CCN(C(=O)COC(=O)c1ccc(C)s1)c1ccccc1,train,5,0,1,132635
pos,POS-C007920,CCN(C(=O)COc1ccc2ccccc2c1)c1ccccc1,train,9,0,1,482309
pos,POS-C007922,CCN(C(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(C)nn12)c1cccc(C)c1,train,5,0,1,355256
pos,POS-C007925,CCN(C(=O)Cn1c(C(C)NC(=O)c2ccco2)nc2ccccc21)c1ccccc1,train,8,0,1,365711
pos,POS-C007927,CCN(C(=O)Cn1nc(-c2ccc(C)c(C)c2)ccc1=O)c1ccccc1,train,8,0,1,335941
pos,POS-C007928,CCN(C(=O)Cn1ncn(C)c1=O)C1CCN(c2ccccc2)C1=O,train,8,0,1,525717
pos,POS-C007929,CCN(C(=O)Cn1nnnc1C(C)(C)C)C1CCCCC1,train,8,0,1,515333
pos,POS-C007930,CCN(C(=O)NCc1noc2ccccc12)C(C)C,train,8,0,1,73379
pos,POS-C007931,CCN(C(=O)N[C@@H](CCSC)C(=O)O)c1ccccc1,train,5,0,1,75381
pos,POS-C007934,CCN(C(=O)c1cc(=O)n(-c2nc(C)cc(C)n2)[nH]1)C1CCCCC1,train,8,0,1,233756
pos,POS-C007935,CCN(C(=O)c1cc(C(=O)O)co1)C(C)c1ccc(F)cc1,train,5,0,1,126856
pos,POS-C007938,CCN(C(=O)c1cc2n(n1)CCCO2)C(c1cccnc1)c1ccc2c(c1)CCC2,train,7,0,1,367285
pos,POS-C007939,CCN(C(=O)c1ccc(-n2ccnn2)cc1)C1CCCCC1,train,5,0,1,187509
pos,POS-C007940,CCN(C(=O)c1ccc(Br)o1)c1cccc(C)c1,train,8,0,1,60150
pos,POS-C007942,CCN(C(=O)c1cccc(NC(=O)C2CC2)c1)c1ccccc1,train,8,0,1,252430
pos,POS-C007943,CCN(C(=O)c1cccc(NC(=O)c2ccccc2C(=O)O)c1)c1ccccc1,train,5,0,1,349226
pos,POS-C007944,CCN(C(=O)c1cccc(Nc2nccs2)c1)C1CC(=O)NC1=O,train,8,0,1,128414
pos,POS-C007945,CCN(C(=O)c1ccccc1OC)c1cc2c(cc1N1CCNC[C@H]1C)n(C)c(=O)n2C,train,5,0,1,371125
pos,POS-C007946,CCN(C(=O)c1ccco1)c1nc(-c2ccc(Br)cc2)cs1,train,5,0,1,118327
pos,POS-C007947,CCN(C(=O)c1cccs1)c1nc(-c2ccc(C)cc2)cs1,train,5,0,1,164960
pos,POS-C007948,CCN(C(=O)c1ccnc(OC2CCCC2)c1)c1ccccc1C,train,8,0,1,292376
pos,POS-C007949,CCN(C(=O)c1ccnc(OCC2CCOCC2)c1)c1ccccc1,train,8,0,1,483936
pos,POS-C007952,CCN(C(=O)c1nnc(C(C)C)s1)C1CCOC1,train,8,0,1,32049
pos,POS-C007954,CCN(C(=O)c1oc(C2CC2)nc1C)c1ccncc1,train,8,0,1,96163
pos,POS-C007955,CCN(C(=S)NC(=O)COc1ccc(C)cc1)c1ccccc1,train,5,0,1,217232
pos,POS-C007956,CCN(C(=S)NC(=O)Cc1cccc2ccccc12)c1ccccc1,train,8,0,1,308861
pos,POS-C007958,CCN(C)C(=O)C(C)Nc1cc(C)nc2ccc(F)cc12,train,7,0,1,141826
pos,POS-C007960,CCN(C)C(=O)NCCc1ccc(OC)c(OC)c1,train,8,0,1,511377
pos,POS-C007961,CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1,train,29,0,1,77825
pos,POS-C007962,CCN(C)C(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1,train,8,0,1,479048
pos,POS-C007964,CCN(C)C(=O)c1cccc(S(=O)(=O)N2CCC(O)(Cc3ccccc3F)CC2)c1,train,5,0,1,341921
pos,POS-C007965,CCN(C)CCNc1ccc2nnc(C(F)(F)F)n2n1,train,8,0,1,16256
pos,POS-C007966,CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F,train,18,0,1,363528
pos,POS-C007968,CCN(C/C=C/C#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1,train,8,0,1,496991
pos,POS-C007971,CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)nn2C(C)C)cc1,train,8,0,1,346146
pos,POS-C007973,CCN(C1CCN(C(=O)C(c2cncn2C)N(C)C)CC1)S(C)(=O)=O,train,8,0,1,155268
pos,POS-C007974,CCN(C=Nc1nc2c(c(-c3ccccc3)c1C#N)CCCC2)CC,train,4,0,1,542590
pos,POS-C007975,CCN(CC#CCC(O)(c1ccccc1)C1CCCC1)CCO,train,8,0,1,300623
pos,POS-C007977,CCN(CC(=O)Nc1ccc(F)c(C(N)=O)c1)c1ccccc1,train,8,0,1,170954
pos,POS-C007981,CCN(CC(F)(F)F)C(=O)c1cn2cccnc2n1,train,8,0,1,11392
pos,POS-C007982,CCN(CC(O)CS(=O)(=O)O)c1cc(OC)cc(OC)c1,train,8,0,1,52660
pos,POS-C007984,CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1,train,5,0,1,64395
pos,POS-C007985,CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,train,13,0,1,515299
pos,POS-C007986,CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,train,8,0,1,185289
pos,POS-C007988,CCN(CC)C(=O)C1C2CCC1(c1ccnn1CCOC)C2,train,8,0,1,196395
pos,POS-C007990,CCN(CC)C(=O)C1CCC(=O)N(c2ccc(OC)cc2)C1c1ccc(OC)c(OC)c1,train,5,0,1,495444
pos,POS-C007993,CCN(CC)C(=O)C1CCN(c2nc3ccc(-c4cccc(OC)c4)nc3s2)CC1,train,6,0,1,357909
pos,POS-C007994,CCN(CC)C(=O)CC(C)(C(=O)/C=C/c1ccc(OC)c(OC)c1)C(=O)/C=C/c1ccc(OC)c(OC)c1,train,8,0,1,406630
pos,POS-C007995,CCN(CC)C(=O)CCC(=O)N1CCC(Oc2cccc(F)c2)C1,train,8,0,1,232831
pos,POS-C007997,CCN(CC)C(=O)CCCNC(=O)Cc1cc2ccccc2c(=O)[nH]1,train,8,0,1,267077
pos,POS-C007998,CCN(CC)C(=O)CN(C#N)c1nc(NC(C)C)nc(NC(C)C)n1,train,8,0,1,155095
pos,POS-C007999,CCN(CC)C(=O)CN(C#N)c1nc(OC)nc(N(C)C)n1,train,5,0,1,52418
pos,POS-C008003,CCN(CC)C(=O)COc1ccc2oc(C)c(C(=O)OC(C)C)c2c1,train,8,0,1,267994
pos,POS-C008004,CCN(CC)C(=O)CSc1n[nH]c(=S)n1N,train,5,0,1,436236
pos,POS-C008005,CCN(CC)C(=O)CSc1nc(=O)cc(-c2ccccc2)[nH]1,train,8,0,1,138113
pos,POS-C008006,CCN(CC)C(=O)CSc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12,train,8,0,1,342617
pos,POS-C008008,CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1CCCOC)CCC3,train,5,0,1,270221
pos,POS-C008009,CCN(CC)C(=O)CSc1ncc2c(n1)-c1cc(Cl)ccc1N(C)S2(=O)=O,train,5,0,1,174235
pos,POS-C008010,CCN(CC)C(=O)CSc1nnnn1-c1ccc(Cl)cc1,train,5,0,1,44947
pos,POS-C008011,CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C)cc(C)nc12,train,8,0,1,341936
pos,POS-C008012,CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1,train,5,0,1,141400
pos,POS-C008013,CCN(CC)C(=O)Cn1c(=O)c2nnc(C)n2c2ccccc21,train,5,0,1,140086
pos,POS-C008014,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)NCc2ccccc2Cl)c2ccccc21,train,8,0,1,355507
pos,POS-C008015,CCN(CC)C(=O)Cn1cc(S(=O)(=O)CC(=O)Nc2ccc(F)cc2F)c2ccccc21,train,5,0,1,335574
pos,POS-C008016,CCN(CC)C(=O)Cn1ccc2ccc(-c3nnc(C)o3)cc21,train,8,0,1,181148
pos,POS-C008017,CCN(CC)C(=O)Cn1nc(-c2cccs2)c2sc(C)nc2c1=O,train,5,0,1,135651
pos,POS-C008019,CCN(CC)C(=O)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,train,8,0,1,290554
pos,POS-C008020,CCN(CC)C(=O)NCC1(COC)CCNCC1,train,8,0,1,53958
pos,POS-C008023,CCN(CC)C(=O)Nc1cc(NC(=O)N(CC)CC)c(C)nc1C,train,16,0,1,197580
pos,POS-C008024,CCN(CC)C(=O)Oc1cc(=O)n2c3c(cccc13)CCC2,train,13,0,2,179822
pos,POS-C008025,CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN,train,16,0,1,110041
pos,POS-C008026,CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@@H]1CN,train,16,0,1,110028
pos,POS-C008027,CCN(CC)C(=O)c1cc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C)c3c2)c(OC)c(OC)c1,train,8,0,1,357035
pos,POS-C008029,CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2)cc1,train,8,0,1,357613
pos,POS-C008030,CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1,train,8,0,1,368688
pos,POS-C008032,CCN(CC)C(=O)c1ccc(NCc2ccc(-n3cncn3)c(C)c2)cc1,train,8,0,1,320469
pos,POS-C008035,CCN(CC)C(=O)c1ccc(OCc2csc(-c3ccco3)n2)c(OC)c1,train,5,0,1,287237
pos,POS-C008036,CCN(CC)C(=O)c1ccc(S(=O)(=O)Nc2cc(F)cc(N3CCOCC3)c2)cc1,train,8,0,1,321452
pos,POS-C008037,CCN(CC)C(=O)c1cccc(C)c1,train,16,0,1,30718
pos,POS-C008038,CCN(CC)C(=O)c1cccc(NC(=O)CN2CCCC(N3CCCC3)C2)c1,train,8,0,1,346708
pos,POS-C008039,CCN(CC)C(=O)c1cccc(NC(=S)NC(=O)C2CC2)c1,train,5,0,1,520141
pos,POS-C008040,CCN(CC)C(=O)c1ccccc1NC(=O)CN1C(=O)c2ccccc2C1=O,train,8,0,1,311348
pos,POS-C008041,CCN(CC)C(=O)c1ccccc1OCCOc1ccccc1,train,8,0,1,535422
pos,POS-C008042,CCN(CC)C(=O)c1cccnc1,train,16,0,1,4349
pos,POS-C008044,CCN(CC)C(=O)c1cccnc1Oc1ccccc1OC,train,8,0,1,179976
pos,POS-C008046,CCN(CC)C(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1,train,4,0,1,111537
pos,POS-C008048,CCN(CC)C(=O)c1sc2nc(-c3ccco3)c3c(c2c1N)CCCC3,train,8,0,1,289677
pos,POS-C008049,CCN(CC)C(=S)SSC(=S)N(CC)CC,train,5,0,1,6088
pos,POS-C008050,CCN(CC)C(C)C(=O)Nc1c2c(cc3c1CCC3)CCC2,train,16,0,2,271082
pos,POS-C008052,CCN(CC)C(CNC(=O)c1sc2nccn2c1C)c1cccc(OC)c1,train,8,0,1,296856
pos,POS-C008054,CCN(CC)CC#CCN1c2ccccc2Sc2ccccc21,train,8,0,1,287437
pos,POS-C008055,CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,train,29,0,1,346015
pos,POS-C008056,CCN(CC)CC(=O)N1N=C(c2ccc(OC)cc2)CC1c1cccc(OC)c1OC,train,8,0,1,549735
pos,POS-C008058,CCN(CC)CC(=O)NCC1CC(Nc2ncnc3cc(C)[nH]c23)C1,train,5,0,1,237089
pos,POS-C008059,CCN(CC)CC(=O)Nc1c(C)cccc1C,train,29,0,1,77772
pos,POS-C008060,CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC,train,5,0,1,110310
pos,POS-C008062,CCN(CC)CC(=O)Nc1sc2c(c1C(=O)OC)CCC2,train,8,0,1,110497
pos,POS-C008063,CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12,train,13,0,2,467982
pos,POS-C008065,CCN(CC)CC(O)Cn1c2ccccc2c2ccccc21,train,8,0,1,480647
pos,POS-C008066,CCN(CC)CC(O)c1cc2cc(Br)ccc2s1,train,13,0,2,70700
pos,POS-C008067,CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21,train,8,0,1,371117
pos,POS-C008068,CCN(CC)CC1CCN(C(=O)Nc2ccn(C)c(=O)c2)C1,train,5,0,1,465129
pos,POS-C008069,CCN(CC)CC1CCN(C(=O)[C@H]2C[C@@H]2c2cccc(O)c2)CC1,train,8,0,1,300796
pos,POS-C008072,CCN(CC)CCCC(C)Nc1c(C#N)c(SC)nc2ccc(F)cc12,train,8,0,1,297742
pos,POS-C008073,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,train,23,0,1,234416
pos,POS-C008074,CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1,train,4,0,1,372429
pos,POS-C008076,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,6,0,1,421923
pos,POS-C008077,CCN(CC)CCCN1C(=O)C(O)=C(C(=O)c2sc(C)nc2C)C1c1ccncc1,train,5,0,1,343453
pos,POS-C008078,CCN(CC)CCCNC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)C1,train,5,0,1,389267
pos,POS-C008079,CCN(CC)CCCNC(=O)c1cc(-c2ccccc2)on1,train,8,0,1,470385
pos,POS-C008081,CCN(CC)CCCNCc1ccc2c(c1)n(C)c(=O)n2C,train,13,0,2,197084
pos,POS-C008082,CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(C(C)C)cc1,train,5,0,1,400035
pos,POS-C008084,CCN(CC)CCC[C@@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,train,5,0,1,359178
pos,POS-C008085,CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,train,5,0,1,359183
pos,POS-C008087,CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2,train,8,0,1,415878
pos,POS-C008089,CCN(CC)CCNC(=O)CC1CSc2ccccc2NC1=O,train,9,0,1,471169
pos,POS-C008091,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(-c4csc(-c5ccccc5)n4)cc32)c1C,train,8,0,1,408895
pos,POS-C008092,CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,train,16,0,1,341954
pos,POS-C008093,CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,train,8,0,1,77673
pos,POS-C008095,CCN(CC)CCNC(=O)c1cc(N2CCCC2)n2nccc2n1,train,8,0,1,196130
pos,POS-C008096,CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,train,5,0,1,113637
pos,POS-C008097,CCN(CC)CCNC(=O)c1ccc(Br)cn1,train,8,0,1,31125
pos,POS-C008099,CCN(CC)CCNC(=O)c1ccc(F)cn1,train,8,0,1,31244
pos,POS-C008100,CCN(CC)CCNC(=O)c1ccc(N)cc1,train,24,0,1,51835
pos,POS-C008101,CCN(CC)CCNC(=O)c1ccc(N2CCN(C)CC2)nc1,train,8,0,1,197564
pos,POS-C008102,CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,train,13,0,1,112343
pos,POS-C008104,CCN(CC)CCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1,train,5,0,1,361079
pos,POS-C008106,CCN(CC)CCNc1ccc(C)c2sc3ccccc3c(=O)c12,train,8,0,1,292896
pos,POS-C008107,CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12,train,8,0,1,483754
pos,POS-C008108,CCN(CC)CCNc1nc2c(C)ccc(C)c2s1,train,8,0,1,515035
pos,POS-C008109,CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1,train,13,0,1,371923
pos,POS-C008111,CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1,train,16,0,1,301732
pos,POS-C008113,CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,train,16,0,1,273289
pos,POS-C008115,CCN(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,train,8,0,1,291210
pos,POS-C008118,CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,train,16,0,1,541052
pos,POS-C008119,CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,train,24,0,1,301764
pos,POS-C008121,CCN(CC)CCOc1ccc(/C(=C(/Cl)c2ccccc2)c2ccccc2)cc1,train,33,0,1,495812
pos,POS-C008122,CCN(CC)CCOc1ccc(Cl)c2cccnc12,train,8,0,1,101932
pos,POS-C008125,CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,train,13,0,1,381686
pos,POS-C008126,CCN(CC)CCOc1nc(SC)nc2sc(C)c(C)c12,train,16,0,2,112768
pos,POS-C008127,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,5,0,1,414487
pos,POS-C008130,CCN(CC)CCn1c(Cc2ccccc2)nc2ccccc21,train,8,0,1,540077
pos,POS-C008131,CCN(CC)CCn1c2ccccc2n2c(C(C)=O)c(-c3ccc(OC)cc3)nc12,train,8,0,1,368874
pos,POS-C008132,CCN(CC)CCn1ncc(N2CCN(C)CC2)c(Cl)c1=O,train,13,0,1,114637
pos,POS-C008133,CCN(CC)CCn1ncc(NCc2ccccc2)c(Cl)c1=O,train,8,0,1,189455
pos,POS-C008134,CCN(CC)C[C@]12COC[C@H]1CN(C(=O)c1nnn3ccccc13)C2,train,7,0,1,233764
pos,POS-C008135,CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,train,23,0,1,286040
pos,POS-C008136,CCN(CC)Cc1ccc(C(=O)N(CCc2ccccc2OC)[C@@H]2CCNC2)cc1,train,5,0,1,382145
pos,POS-C008138,CCN(CC)Cc1ccc(C(=O)O)s1,train,16,0,1,5117
pos,POS-C008139,CCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1,train,5,0,1,403054
pos,POS-C008141,CCN(CC)Cc1nnc2sc(-c3c[nH]c4ccccc34)nn12,train,8,0,1,462824
pos,POS-C008143,CCN(CC)Cc1nnc2sc(CCc3ccccc3)nn12,train,8,0,1,146974
pos,POS-C008144,CCN(CC)Cc1nnc2sc(Cc3ccc(Cl)cc3)nn12,train,8,0,1,98571
pos,POS-C008145,CCN(CC)S(=O)(=O)N1CCC(C(=O)Nc2cccc(CCc3nc4ccc(C)cc4[nH]3)c2)CC1,train,4,0,1,389196
pos,POS-C008146,CCN(CC)S(=O)(=O)NC(c1ccc(Cl)cc1)c1nccn1C,train,8,0,1,107794
pos,POS-C008147,CCN(CC)S(=O)(=O)c1cc(-c2nc(C(C)C)cs2)sc1C,train,8,0,1,460207
pos,POS-C008148,CCN(CC)S(=O)(=O)c1cc(C(=O)NC(C)C(=O)Nc2ccccc2)ccc1F,train,5,0,1,292067
pos,POS-C008149,CCN(CC)S(=O)(=O)c1ccc(-n2cnc(C(=O)Nc3cc(C(C)(C)C)ccc3O)c2)cc1,train,5,0,1,370393
pos,POS-C008150,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCCN(C3CCSCC3)CC2)cc1,train,8,0,1,327068
pos,POS-C008151,CCN(CC)S(=O)(=O)c1ccc(C(=O)N2CCN=C2SCc2cccc(F)c2)cc1,train,8,0,1,317272
pos,POS-C008152,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)cc1,train,5,0,1,316900
pos,POS-C008153,CCN(CC)S(=O)(=O)c1ccc(C(=O)NC2CCCCC2)cc1,train,8,0,1,471500
pos,POS-C008156,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,train,8,0,1,218084
pos,POS-C008158,CCN(CC)S(=O)(=O)c1ccc(OC)c(C)c1,train,5,0,1,32396
pos,POS-C008159,CCN(CC)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2)c1,train,5,0,1,356680
pos,POS-C008160,CCN(CC)S(=O)(=O)c1ccc(OC)c(NS(=O)(=O)c2cc(OC)ccc2OC)c1,train,5,0,1,268607
pos,POS-C008161,CCN(CC)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc2c(c1)CCO2,train,8,0,1,317852
pos,POS-C008163,CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1,train,13,0,2,521410
pos,POS-C008164,CCN(CC)c1cc(-c2ccccc2)c(C#N)c2nc3ccccc3n12,train,5,0,1,331799
pos,POS-C008166,CCN(CC)c1cc(C)nc2ncnn12,train,16,0,1,5042
pos,POS-C008168,CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1,train,8,0,1,505790
pos,POS-C008169,CCN(CC)c1cc2oc(=O)c(-c3nc4ccccc4o3)cc2cc1C,train,4,0,1,308539
pos,POS-C008171,CCN(CC)c1ccc(-n2nc3cc(C)c(NC(=O)COc4ccccc4)cc3n2)cc1,train,5,0,1,378365
pos,POS-C008172,CCN(CC)c1ccc(/C=N/NC(=O)Cn2nc(C)cc2C)cc1,train,8,0,1,233626
pos,POS-C008173,CCN(CC)c1ccc(/C=N/NC(=O)c2c(Cl)c(C)nn2C)cc1,train,8,0,1,185975
pos,POS-C008175,CCN(CC)c1ccc(/C=N/NC(=O)c2ccncc2)c(O)c1,train,5,0,1,181015
pos,POS-C008176,CCN(CC)c1ccc(/C=N/NC(=O)c2nonc2N)c(OCc2ccc(Cl)cc2Cl)c1,train,5,0,1,312171
pos,POS-C008177,CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)cc1,train,8,0,1,265914
pos,POS-C008180,CCN(CC)c1ccc(C(=O)N2CCC(c3cc(N)on3)CC2)cc1,train,8,0,1,269168
pos,POS-C008181,CCN(CC)c1ccc(C(=O)N2CCN3CCOCC3C2)cc1,train,5,0,1,235759
pos,POS-C008183,CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1,train,12,0,2,484456
pos,POS-C008185,CCN(CC)c1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccn2)cc1,train,8,0,1,387923
pos,POS-C008187,CCN(CC)c1ccc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nn1,train,7,0,1,342423
pos,POS-C008189,CCN(CC)c1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)c(C)c1,train,8,0,1,358649
pos,POS-C008190,CCN(CC)c1ccc2c(C(F)(F)F)cc(=O)oc2c1,train,8,0,1,61170
pos,POS-C008191,CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccccc1B(O)O,train,6,0,1,413799
pos,POS-C008192,CCN(CC)c1ccc2cc(-c3nc4cc(C)ccc4o3)c(=O)oc2c1,train,4,0,1,308534
pos,POS-C008193,CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1,train,13,0,2,311011
pos,POS-C008194,CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1,train,6,0,1,277833
pos,POS-C008195,CCN(CC)c1ccc2cc(C(=O)N3CCN(C(=O)C4=Cc5c(Br)cccc5S4(=O)=O)CC3)c(=O)oc2c1,train,4,0,1,391569
pos,POS-C008196,CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1,train,5,0,1,481824
pos,POS-C008197,CCN(CC)c1nc(-c2ccc(Cl)cc2)nnc1-c1ccccc1,train,6,0,1,248344
pos,POS-C008198,CCN(CC)c1nc(C(=O)N2CCN(CC(C)C)CC2)nc2nc(C)cc(C)c12,train,8,0,1,346799
pos,POS-C008199,CCN(CC)c1nc(C(=O)NCC2CC2)nc2nc(C)cc(C)c12,train,8,0,1,233650
pos,POS-C008200,CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,train,8,0,1,19115
pos,POS-C008201,CCN(CC)c1nc(Nc2ccc(Cl)cc2)nc(N(CC)CC)n1,train,12,0,2,194061
pos,POS-C008202,CCN(CC)c1nc(Nc2ccccc2)c2cnn(C)c2n1,train,8,0,1,144290
pos,POS-C008203,CCN(CC)c1nc(SC)nc(Cl)c1Cc1ccc(OC)cc1,train,8,0,1,185946
pos,POS-C008204,CCN(CC)c1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2cc(OC)c(OC)cc12,train,5,0,1,312453
pos,POS-C008205,CCN(CC)c1nc2cc(C(=O)NCC3CC3)ccc2c(=O)n1Cc1ccccc1,train,8,0,1,368882
pos,POS-C008206,CCN(CC)c1nc2cc(C(=O)NCc3ccc(C)o3)ccc2c(=O)n1-c1ccccc1,train,8,0,1,377355
pos,POS-C008207,CCN(CC)c1nc2ccsc2c(=O)n1CCC(=O)N1CCN(c2ccccn2)CC1,train,5,0,1,343657
pos,POS-C008208,CCN(CC)c1nc2sc(C(=O)N3CCC(O)(c4ccc(F)cc4)C3)cc2s1,train,8,0,1,286521
pos,POS-C008209,CCN(CC)c1ncc(C#N)c(NC(=O)CSc2nc3ccccc3s2)n1,train,5,0,1,212077
pos,POS-C008210,CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2,train,14,0,2,534865
pos,POS-C008212,CCN(CC)c1ncnc2c(-c3ccccc3)cn(CC(=O)NCCc3ccc(OC)c(OC)c3)c12,train,4,0,1,399629
pos,POS-C008213,CCN(CC1CCCO1)C(=O)Nc1cc(C)nn1C,train,8,0,1,53033
pos,POS-C008214,CCN(CC1CCCO1)C(=O)Nc1ccncc1C,train,8,0,1,76740
pos,POS-C008215,CCN(CC1CCCO1)C(=O)c1cnc(-c2ccccc2)nc1,train,8,0,1,530468
pos,POS-C008218,CCN(CCC(=O)O)S(=O)(=O)c1cn(C)cn1,train,5,0,1,442725
pos,POS-C008219,CCN(CCCC(=O)O)Cc1ccc(Cl)s1,train,5,0,1,17153
pos,POS-C008221,CCN(CCCCO)C(C)Cc1ccc(OC)cc1,train,8,0,1,154752
pos,POS-C008224,CCN(CCCS(=O)(=O)O)c1cccc(C)c1,train,5,0,1,32414
pos,POS-C008225,CCN(CCCS(=O)(=O)O)c1cccc(OC)c1,train,5,0,1,32446
pos,POS-C008228,CCN(CCN(C)C)C(=O)CNCc1cc(C(N)=O)ccn1,train,8,0,1,114491
pos,POS-C008229,CCN(CCN(C)C)c1nc(-c2ccc(OC)cc2)nc2ccccc12,train,8,0,1,543156
pos,POS-C008230,CCN(CCNC(=O)c1cc2c(=O)n(CC)c3ccccc3n2n1)c1ccccc1,train,6,0,1,355138
pos,POS-C008231,CCN(CCNC(=O)c1ccc(-c2ccccc2)[nH]c1=O)C1CC1,train,7,0,1,480292
pos,POS-C008232,CCN(CCNC(=O)c1ccn[nH]1)C(=O)c1cc(C)cc2cn[nH]c12,train,5,0,1,181626
pos,POS-C008233,CCN(CCNC(=O)c1nc(N2CCSCC2)c2cnn(C)c2n1)c1ccccc1,train,8,0,1,488500
pos,POS-C008234,CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,train,21,0,1,234448
pos,POS-C008236,CCN(CCO)Cc1csc2c(Br)cccc12,train,5,0,1,44824
pos,POS-C008237,CCN(CCO)c1cc(C(C)(C)C)nc(C(=O)O)n1,train,7,0,1,52024
pos,POS-C008238,CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1,train,8,0,1,455492
pos,POS-C008239,CCN(CCO)c1ncnc2c(-c3ccccc3)nsc12,train,5,0,1,457777
pos,POS-C008242,CCN(C[C@@H](C)O)C(=O)c1ccc2sccc2c1,train,8,0,1,510432
pos,POS-C008244,CCN(Cc1cc(-c2cnn(C)c2C)no1)[C@@H](C)CO,train,8,0,1,78056
pos,POS-C008245,CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)NCc1ccccc1,train,8,0,1,391955
pos,POS-C008246,CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO,train,8,0,1,297224
pos,POS-C008247,CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)c1ccnc(OC)n1,train,5,0,1,89105
pos,POS-C008248,CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC,train,5,0,1,16200
pos,POS-C008249,CCN(Cc1ccc(OC)c(OC)c1)C(=O)c1ccc2c(c1)CCCC(=O)N2,train,8,0,1,545749
pos,POS-C008250,CCN(Cc1ccc2c(c1)OCCO2)C(=O)c1cnc2nc[nH]c2c1,train,5,0,1,529274
pos,POS-C008252,CCN(Cc1ccccc1)C(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12,train,5,0,1,493856
pos,POS-C008253,CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21,train,23,0,1,352657
pos,POS-C008256,CCN(Cc1ccccc1)S(=O)(=O)c1c(C)c(-c2nnc(C3CCC3)o2)n(C)c1C,train,8,0,1,343458
pos,POS-C008257,CCN(Cc1ccccc1)c1ccc(-c2noc(CN3CCCC(C)C3)n2)cn1,train,5,0,1,358958
pos,POS-C008258,CCN(Cc1ccccc1)c1ncnc2sc3c(c12)CCCC3,train,8,0,1,256801
pos,POS-C008259,CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1,train,5,0,1,354524
pos,POS-C008260,CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C,train,8,0,1,356275
pos,POS-C008261,CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,train,13,0,1,179701
pos,POS-C008262,CCN(Cc1nc2cc(OC)c(OC)cc2c(=O)[nH]1)C(=O)NCCN1CCc2sccc2C1,train,5,0,1,359015
pos,POS-C008263,CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)C1CCC(F)(F)CC1,train,8,0,1,474591
pos,POS-C008264,CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,train,18,0,1,555104
pos,POS-C008267,CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)CCOC)CC1,train,20,0,1,415470
pos,POS-C008268,CCN(c1ccc(NC(=O)c2cnc(C(=O)OC)cn2)cc1)C(C)C,train,8,0,1,225718
pos,POS-C008269,CCN(c1ccccc1)S(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,train,5,0,1,260533
pos,POS-C008270,CCN(c1ccccc1)c1cc(=NC)n(C)c(C)n1,train,7,0,1,106288
pos,POS-C008271,CCN(c1cccnc1C)S(=O)(=O)c1ccnn1C,train,8,0,1,29729
pos,POS-C008273,CCN(c1nc(C)cc(OC)n1)S(=O)(=O)c1ccc(C)cc1,train,8,0,1,459351
pos,POS-C008274,CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,train,13,0,1,448428
pos,POS-C008275,CCN1/C(=C/C(C)=O)Sc2ccc(OC)cc21,train,16,0,1,44053
pos,POS-C008276,CCN1/C(=C/C=C/c2oc3ccccc3[n+]2CCCCCC(=O)[O-])Oc2ccccc21,train,6,0,1,377187
pos,POS-C008277,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,5,0,1,409157
pos,POS-C008278,CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)[O-])ccc21,train,5,0,1,415136
pos,POS-C008279,CCN1C(=O)C(CC(=O)NC2CCCCCC2)Sc2ncccc21,train,8,0,1,233130
pos,POS-C008280,CCN1C(=O)C(CC(=O)Nc2cccc(C)c2)SC1=Nc1cccc(C(F)(F)F)c1,train,8,0,1,308013
pos,POS-C008281,CCN1C(=O)C(O)(CC(=O)c2c(C)n[nH]c2C)c2ccccc21,train,10,0,2,175531
pos,POS-C008283,CCN1C(=O)C2CN(Cc3nc(C(C)(C)C)co3)CCN2C1=O,train,8,0,1,464699
pos,POS-C008284,CCN1C(=O)C2CN(Cc3nc(C(C)C)ns3)CCN2C1=O,train,8,0,1,77184
pos,POS-C008285,CCN1C(=O)CCC(C(=O)O)C1c1ccncc1,train,8,0,1,45512
pos,POS-C008287,CCN1C(=O)CCC1CC(=O)O,train,8,0,1,501828
pos,POS-C008288,CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C,train,8,0,1,30435
pos,POS-C008289,CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1nccn1C,train,8,0,1,30464
pos,POS-C008292,CCN1C(=O)CCc2cc(NS(=O)(=O)CCOC(C)C)ccc21,train,5,0,1,464519
pos,POS-C008293,CCN1C(=O)CCc2cc(NS(=O)(=O)Cc3cccc(Cl)c3)ccc21,train,5,0,1,473474
pos,POS-C008296,CCN1C(=O)CO[C@H](C(=O)O)[C@H]1c1ccnn1C,train,8,0,1,16561
pos,POS-C008297,CCN1C(=O)COc2cc(-c3noc(C(=O)N4CCN(C)CC4)n3)ccc21,train,5,0,1,475094
pos,POS-C008298,CCN1C(=O)COc2ccc(-c3csc(NC(=O)CCc4ccc(C)cc4)n3)cc21,train,5,0,1,352357
pos,POS-C008300,CCN1C(=O)C[C@H](C(=O)N2CCOC(C)(C)C2)[C@H]1c1nccn1C,train,8,0,1,195921
pos,POS-C008302,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cnn(C)c1C,train,8,0,1,30456
pos,POS-C008305,CCN1C(=O)Cc2cc(C(=O)NCc3cccs3)ccc21,train,5,0,1,126981
pos,POS-C008306,CCN1C(=O)Cc2cc(NC(=O)Cc3cccs3)ccc21,train,5,0,1,126986
pos,POS-C008307,CCN1C(=O)Cc2cc(NC(=O)NCCCc3ccccc3)ccc21,train,8,0,1,289623
pos,POS-C008308,CCN1C(=O)Cc2cc(NC(=O)Nc3ccc(F)cc3)ccc21,train,5,0,1,164154
pos,POS-C008311,CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21,train,13,0,1,367855
pos,POS-C008312,CCN1C(=O)NC(c2ccc(Cl)cc2)C(C(=O)OCCOc2ccccc2)=C1C,train,5,0,1,335324
pos,POS-C008313,CCN1C(=O)c2cc(NC(=O)NCc3ccc(OC)c(OC)c3)ccc2Oc2ccccc21,train,5,0,1,550351
pos,POS-C008316,CCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ncn[nH]4)ccc1c23,train,8,0,1,86248
pos,POS-C008317,CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NC(C)Cc3ccco3)cc21,train,8,0,1,351074
pos,POS-C008318,CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NCC(C)c3ccccc3)cc21,train,5,0,1,375648
pos,POS-C008319,CCN1C(=O)c2ccccc2Oc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc21,train,5,0,1,362400
pos,POS-C008320,CCN1C(=O)c2cccnc2Sc2cc(C(=O)NCc3cccc(F)c3)ccc21,train,8,0,1,544574
pos,POS-C008322,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)COc3cccc(C)c3)ccc21,train,8,0,1,364721
pos,POS-C008324,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)c3cccc4[nH]ccc34)ccc21,train,8,0,1,362508
pos,POS-C008325,CCN1C(=O)c2cccnc2Sc2cc(NC(=O)C3CCCCC3)ccc21,train,8,0,1,315680
pos,POS-C008327,CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C,train,8,0,1,409602
pos,POS-C008328,CCN1CC(C(=O)N2CCc3cnc(N)nc3C2)CCC1=O,train,5,0,1,109050
pos,POS-C008329,CCN1CC(C(=O)NCc2nc3ccccc3n2C)CC1=O,train,8,0,1,519296
pos,POS-C008331,CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,train,16,0,1,370124
pos,POS-C008332,CCN1CC(c2nc(-c3sc4ccccc4c3Cl)no2)CC1=O,train,5,0,1,119943
pos,POS-C008333,CCN1CC2(CCN(CCc3cc(F)ccc3F)CC2)O[C@H](C)C1=O,train,5,0,1,268164
pos,POS-C008335,CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14,train,4,0,1,415425
pos,POS-C008336,CCN1CC2(COC)CCC(O)C34C5CC6C(O)C5C(O)(C(O)C6OC)C(C(OC)C23)C14,train,6,0,1,372748
pos,POS-C008337,CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,train,10,0,1,550016
pos,POS-C008338,CCN1CC2(COC)CCC(OC)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6O,train,6,0,1,372738
pos,POS-C008339,CCN1CCC(C(=O)O)(c2ccccc2)CC1,train,8,0,1,74543
pos,POS-C008340,CCN1CCC(CNC(=O)c2nc(-c3ccccc3)ns2)CC1,train,8,0,1,470032
pos,POS-C008341,CCN1CCC(CNc2ncnc3ccccc23)CC1,train,8,0,1,520616
pos,POS-C008342,CCN1CCC(N2CCC(C(=O)O)CC2)CC1,train,8,0,1,53520
pos,POS-C008343,CCN1CCC(NC(=O)Nc2ccnn2-c2ccccc2C)CC1,train,5,0,1,233551
pos,POS-C008345,CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncccc4c23)CC1,train,5,0,1,214606
pos,POS-C008346,CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1,train,5,0,1,384433
pos,POS-C008347,CCN1CCC2(CC1)NC(=O)N(CC(=O)Nc1ccc(OC(F)(F)F)cc1)C2=O,train,8,0,1,220500
pos,POS-C008348,CCN1CCC2(CC1)OCCN2C(=O)c1ccc(OC)c(Cl)c1,train,16,0,2,189361
pos,POS-C008349,CCN1CCC2(CC1)OCCN2C(=O)c1oc2ccccc2c1C,train,8,0,1,264232
pos,POS-C008350,CCN1CCC2CCC(C1)N2C(=O)Nc1ccc(N2CCOCC2)cn1,train,5,0,1,272103
pos,POS-C008352,CCN1CCCC(N2CC(NC(=O)Cc3cc(C)nn3C)C2)C1=O,train,8,0,1,471672
pos,POS-C008353,CCN1CCCC(NC(=O)Nc2ccc(C(=O)N(C)C)cn2)C1=O,train,8,0,1,151662
pos,POS-C008354,CCN1CCCC(NC(=O)c2cn(CCc3ccccc3)nn2)C1,train,8,0,1,233585
pos,POS-C008355,CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,train,32,0,1,542926
pos,POS-C008356,CCN1CCCC1CNC(=O)C(=O)NCc1ccccc1,train,8,0,1,150412
pos,POS-C008357,CCN1CCCC1CNC(=O)C1CCN(Cc2nc(-c3ccc(OC)c(OC)c3)no2)CC1,train,8,0,1,372393
pos,POS-C008359,CCN1CCCC1CNC(=O)Cc1c(Cl)cccc1Cl,train,5,0,1,105131
pos,POS-C008360,CCN1CCCC1CNC(=O)c1cc(-c2ccccc2F)on1,train,8,0,1,179308
pos,POS-C008361,CCN1CCCC1CNC(=O)c1cc(Br)ccc1Cl,train,8,0,1,70593
pos,POS-C008364,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC,train,6,0,1,195708
pos,POS-C008365,CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,train,16,0,1,112651
pos,POS-C008366,CCN1CCCC1CNC(=O)c1nc(CCS(=O)(=O)c2ccc(OC)cc2)no1,train,8,0,1,536218
pos,POS-C008367,CCN1CCCC1CNCc1ccc(-c2cc(Cl)ccc2Cl)o1,train,7,0,1,223278
pos,POS-C008368,CCN1CCCC1CNCc1ccc(OC)c(OC)c1OC,train,8,0,1,197017
pos,POS-C008371,CCN1CCCC1CNS(=O)(=O)c1ccc(Br)cc1,train,8,0,1,49758
pos,POS-C008373,CCN1CCCC1CNc1nnc(Cc2ccccc2F)o1,train,8,0,1,145182
pos,POS-C008375,CCN1CCCN(C(=O)Nc2cnn(-c3ccccc3F)c2C)CC1,train,5,0,1,230482
pos,POS-C008376,CCN1CCCN(C(=O)Nc2cnn(Cc3ccccc3)c2)CC1,train,8,0,1,233535
pos,POS-C008379,CCN1CCCc2cc(C(=O)NCc3cccc(OC)c3)sc21,train,8,0,1,475276
pos,POS-C008380,CCN1CCCn2cc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)cc2C1=O,train,8,0,1,294433
pos,POS-C008381,CCN1CCCn2cc(S(=O)(=O)N3CCOCC3)cc2C1=O,train,7,0,1,455379
pos,POS-C008382,CCN1CCCn2cc(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)cc2C1=O,train,8,0,1,345222
pos,POS-C008383,CCN1CCCn2cc(S(=O)(=O)Nc3cccc(C)c3)cc2C1=O,train,8,0,1,183796
pos,POS-C008384,CCN1CCN(C(=O)CC2CCN(C(=O)C3(c4cccnc4)CCCC3)CC2)CC1,train,13,0,1,372467
pos,POS-C008385,CCN1CCN(C(=O)CC2CCN(C(=O)c3ocnc3C)CC2)CC1,train,8,0,1,236966
pos,POS-C008387,CCN1CCN(C(=O)COc2ccc(Cl)cc2Cl)CC1,train,8,0,1,70759
pos,POS-C008389,CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1,train,5,0,1,408690
pos,POS-C008390,CCN1CCN(C(=O)Cc2cccc(N3CCCC3=O)c2)CC1,train,8,0,1,232938
pos,POS-C008391,CCN1CCN(C(=O)Cn2cnc3ccccc3c2=O)CC1,train,5,0,1,519498
pos,POS-C008398,CCN1CCN(C(=O)c2ccc(COc3cccc(Cl)c3)o2)CC1,train,8,0,1,220112
pos,POS-C008399,CCN1CCN(C(=O)c2ccc(NC(=O)c3nc(C)nc4[nH]ccc34)cc2)CC1,train,8,0,1,318827
pos,POS-C008400,CCN1CCN(C(=O)c2ccccc2C(=O)c2ccccc2)CC1,train,6,0,1,287098
pos,POS-C008402,CCN1CCN(C(=O)c2nn(C)cc2Br)CC1,train,7,0,1,448346
pos,POS-C008403,CCN1CCN(C(=S)c2ccc(Cl)c(Cl)c2)CC1,train,8,0,1,44859
pos,POS-C008404,CCN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2cccnc2)CC1,train,5,0,1,266460
pos,POS-C008405,CCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1,train,5,0,1,353261
pos,POS-C008408,CCN1CCN(C2CCN(C(=O)CCc3ccccn3)C2)CC1,train,8,0,1,236922
pos,POS-C008411,CCN1CCN(C2CCN(C(=O)NC(C)Cc3ccccc3F)CC2)C1=O,train,8,0,1,299930
pos,POS-C008412,CCN1CCN(C2CCN(C(=O)Nc3ccc(C)c4cn[nH]c34)CC2)C1=O,train,5,0,1,269547
pos,POS-C008414,CCN1CCN(CC#CCOC2CCN(c3cc(C(F)(F)F)ccn3)CC2)CC1,train,8,0,1,325018
pos,POS-C008415,CCN1CCN(CC#CCOC2CCN(c3cncc(C)n3)CC2)CC1,train,8,0,1,485171
pos,POS-C008417,CCN1CCN(CC#CCOC2CCN(c3nccn(C)c3=O)CC2)CC1,train,8,0,1,540985
pos,POS-C008418,CCN1CCN(CC#CCOC2CCN(c3ncnc4c3CCCC4)CC2)CC1,train,5,0,1,360939
pos,POS-C008420,CCN1CCN(CCCNC(=O)c2cc3sccc3n2C)CC1,train,8,0,1,196084
pos,POS-C008425,CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5c(c4)CC(=O)N5)c3)cc2C(F)(F)F)CC1,train,6,0,1,405805
pos,POS-C008429,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(/C=C/c4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1,train,8,0,1,498566
pos,POS-C008431,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1,train,26,0,1,402465
pos,POS-C008432,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1,train,5,0,1,553437
pos,POS-C008433,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1,train,5,0,1,410513
pos,POS-C008434,CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1,train,23,0,1,394458
pos,POS-C008435,CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(CO)n(C(C)C)c5c4)n3)nc2)CC1,train,5,0,1,394500
pos,POS-C008436,CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)nc2)CC1,train,15,0,1,394463
pos,POS-C008439,CCN1CCN(S(=O)(=O)c2cccc3cccnc23)CC1,train,8,0,1,103107
pos,POS-C008441,CCN1CCN(c2c(Cl)cccc2NC(=O)c2ccco2)CC1,train,8,0,1,178475
pos,POS-C008442,CCN1CCN(c2c(S(=O)(=O)c3ccc(C)cc3)cnc3ccc(F)cc23)CC1,train,8,0,1,337245
pos,POS-C008443,CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1,train,13,0,1,359188
pos,POS-C008445,CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,train,8,0,1,258399
pos,POS-C008447,CCN1CCN(c2ccc(C(=O)O)cc2F)CC1,train,7,0,1,46734
pos,POS-C008449,CCN1CCN(c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)C1=O,train,6,0,1,528664
pos,POS-C008450,CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1,train,10,0,1,387780
pos,POS-C008451,CCN1CCN(c2nc(Nc3ccccc3)c3nccnc3n2)CC1,train,8,0,1,222476
pos,POS-C008452,CCN1CCN(c2nc3cc(C(=O)OC)ccc3c(=O)n2-c2ccc(F)c(Cl)c2)CC1,train,5,0,1,333317
pos,POS-C008453,CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2cc(C)ccc2C)CC1,train,5,0,1,368271
pos,POS-C008455,CCN1CCN(c2ncc(C(=O)N3CCN(c4ccccn4)CC3)c(C)n2)CC1,train,5,0,1,325593
pos,POS-C008456,CCN1CCOC(CC(=O)Nc2ccc(C(C)C)cc2)C1=O,train,8,0,1,192557
pos,POS-C008457,CCN1CCOC(CC(=O)Nc2ccc(C)c(Cl)c2)C1=O,train,5,0,1,101957
pos,POS-C008458,CCN1CC[C@H]2OCCN(C(=O)Cc3ccc4cn[nH]c4c3)[C@H]2C1,train,8,0,1,476392
pos,POS-C008460,CCN1CCc2c(cccc2NC(=O)c2cc(C)nc(C3CC3)n2)C1,train,5,0,1,539881
pos,POS-C008461,CCN1CCc2c(cccc2NC(=O)c2ccc(F)c(C)n2)C1,train,8,0,1,530124
pos,POS-C008462,CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,train,16,0,2,474420
pos,POS-C008464,CCN1CCc2c(sc(NC(=S)NC(=O)c3c(Br)cnn3C)c2C(N)=O)C1,train,5,0,1,136544
pos,POS-C008465,CCN1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)sc2C1,train,5,0,1,226861
pos,POS-C008467,CCN1CCc2nc3ccccc3c(C(=O)O)c2C1,train,5,0,1,93337
pos,POS-C008468,CCN1CCc2nc3sc(C(=O)c4ccc(F)cc4)c(N)c3cc2C1,train,8,0,1,478450
pos,POS-C008470,CCN1C[C@@]2(COC)[C@H]3[C@@H](OC)[C@H]4[C@@H]1[C@]3([C@@H](OC)C[C@H]2OC(C)=O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC,train,8,0,1,416197
pos,POS-C008471,CCN1C[C@]2(C)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6O)[C@@H](CC23)C14,train,6,0,1,347083
pos,POS-C008472,CCN1C[C@]2(C)CC[C@H](OC)[C@@]34C1[C@]1(OCO[C@@]15C[C@H](OC)[C@H]1C[C@]3(O)[C@@H]5[C@H]1OC)[C@@H](OC(C)=O)[C@H]24,train,6,0,1,396785
pos,POS-C008475,CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](OC(C)=O)(C5[C@@H]6OC(C)=O)[C@H]([C@H](OC)C23)[C@@H]14,train,5,0,1,401201
pos,POS-C008476,CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)cc1,train,8,0,1,415417
pos,POS-C008477,CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(OC(C)=O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O,train,8,0,1,414445
pos,POS-C008478,CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@]6(O)[C@@H](OC)C[C@@](OC(C)=O)([C@H]5[C@H]6OC(=O)c5ccccc5)[C@@H]([C@H](OC)[C@H]23)[C@@H]14,train,8,0,1,414437
pos,POS-C008480,CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(O)[C@H]2[C@@H](O)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O,train,4,0,1,382887
pos,POS-C008481,CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@]1(O)[C@H]2[C@@H](OC(=O)c3ccccc3)[C@](O)(C[C@H]24)[C@@H](OC)[C@@H]1O,train,4,0,1,411665
pos,POS-C008482,CCN1C[C@]2(COC)[C@H](OC(C)=O)C[C@H](OC)C34C1C([C@H](OC)[C@@H]32)[C@]1(OC(C)=O)[C@@H]2[C@H]4C[C@@](O)([C@@H]2OC(=O)c2ccccc2)[C@@H](OC)[C@@H]1O,train,6,0,1,416189
pos,POS-C008483,CCN1C[C@]2(O)CC[C@H](OC)[C@@]34[C@@H]2C[C@@H]([C@@H]13)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,train,4,0,1,361172
pos,POS-C008484,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@H](C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,train,14,0,1,498655
pos,POS-C008486,CCN1Cc2c(ccc(F)c2C#N)O[C@@H](C)CNC(=O)c2c(N)nn3ccc1nc23,train,5,0,1,281981
pos,POS-C008488,CCN=C1SC(C(=O)Nc2ccc(Cl)cc2)CC(=O)N1CC,train,8,0,1,98360
pos,POS-C008489,CCN=C1SC(C(=O)Nc2cccc(OCC)c2)CC(=O)N1CC,train,8,0,1,190495
pos,POS-C008490,CCN=C1SC(C(=O)Nc2ccccc2OC)CC(=O)N1CC,train,16,0,1,145759
pos,POS-C008494,CCNC(=O)C#Cc1ccc2c(C(=Nc3ccc(CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1,train,5,0,1,402232
pos,POS-C008495,CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,train,5,0,1,217020
pos,POS-C008497,CCNC(=O)C1CC(C)CCC1C(C)C,train,9,0,1,508567
pos,POS-C008499,CCNC(=O)C1Cc2ccccc2N1C(=O)NCc1ccccc1,train,5,0,1,256127
pos,POS-C008500,CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,train,5,0,1,517362
pos,POS-C008501,CCNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1,train,8,0,1,547648
pos,POS-C008502,CCNC(=O)CC1CCCCN1C(=O)c1csc(=O)[nH]1,train,5,0,1,50336
pos,POS-C008504,CCNC(=O)CCCC(=O)N1CCCC(c2nc3ccc(C)cc3[nH]2)C1,train,8,0,1,299224
pos,POS-C008505,CCNC(=O)CCc1nc2ccccc2n(CC(=O)Nc2cc(OC)cc(OC)c2)c1=O,train,8,0,1,356369
pos,POS-C008508,CCNC(=O)CN1CC=C(c2cnn(-c3ccc(C)cc3)c2)CC1,train,5,0,1,264863
pos,POS-C008509,CCNC(=O)CN1CCCN(C(=O)c2cccn(C)c2=O)CC1,train,8,0,1,464720
pos,POS-C008510,CCNC(=O)CN1CCCN(C(=O)c2ccnn2C)CC1,train,8,0,1,455617
pos,POS-C008511,CCNC(=O)CN1CCN(S(=O)(=O)c2cc(C(=O)O)sc2C)CC1,train,8,0,1,77098
pos,POS-C008512,CCNC(=O)CN1C[C@H](C(F)(F)F)[C@@H](S(=O)(=O)N(C)C)C1,train,8,0,1,19013
pos,POS-C008514,CCNC(=O)CNc1nc(C)nc2scc(CC(C)C)c12,train,8,0,1,514841
pos,POS-C008516,CCNC(=O)C[C@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,train,5,0,1,333473
pos,POS-C008517,CCNC(=O)Cn1cc(-c2csc(-c3ccc(OCC)c(OC)c3)n2)nn1,train,5,0,1,222386
pos,POS-C008519,CCNC(=O)N1C2CCC(C2)C1C(=O)O,train,8,0,1,5204
pos,POS-C008520,CCNC(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1,train,13,0,1,186365
pos,POS-C008521,CCNC(=O)N1CCC(NC(=O)c2cc(C(C)C)nn2C)C1,train,8,0,1,114475
pos,POS-C008523,CCNC(=O)N1CCCC(c2cccc(C(=O)N3CCC(C(=O)OCC)CC3)c2)C1,train,5,0,1,360606
pos,POS-C008524,CCNC(=O)N1CCCC(c2nc(N(C)C)no2)C1,train,8,0,1,33118
pos,POS-C008525,CCNC(=O)N1CCCC(c2nnc(-c3ccccc3F)s2)C1,train,8,0,1,137556
pos,POS-C008526,CCNC(=O)N1CCCC(c2nnc3n2CCC3)C1,train,8,0,1,52273
pos,POS-C008528,CCNC(=O)N1CCCCC1c1nnc(C2CCOCC2)o1,train,5,0,1,460399
pos,POS-C008529,CCNC(=O)N1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1,train,5,0,1,144398
pos,POS-C008531,CCNC(=O)N1CCN(C(=O)c2cc(N3CCOCC3)ccn2)CC1,train,8,0,1,195017
pos,POS-C008533,CCNC(=O)N1CCN(C(=O)c2ccn(C)c(=O)c2)CC1,train,5,0,1,75891
pos,POS-C008534,CCNC(=O)N1CCN(C(=O)c2cncc(O)c2)CC1,train,5,0,1,49421
pos,POS-C008535,CCNC(=O)N1CCN(C(=O)c2cnccc2Oc2ccccc2)CC1,train,8,0,1,260248
pos,POS-C008536,CCNC(=O)N1CCN(C(=O)c2nsc3ccc(C)cc23)CC1,train,8,0,1,143366
pos,POS-C008537,CCNC(=O)N1CCN(c2cc(OC)ccn2)CC1,train,8,0,1,51463
pos,POS-C008538,CCNC(=O)N1CCN(c2ncc(Cl)cc2Cl)CC1,train,5,0,1,28843
pos,POS-C008542,CCNC(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1,train,5,0,1,148044
pos,POS-C008543,CCNC(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1,train,5,0,1,33181
pos,POS-C008544,CCNC(=O)NCc1nn(CCN2CCCC2)c(=O)c2ccccc12,train,16,0,1,233821
pos,POS-C008545,CCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(-c3ccccc3)nc(OC)c2C=O)cc1,train,16,0,1,402851
pos,POS-C008547,CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C(=O)OC(C)(C)C)C3)cc1,train,16,0,2,389355
pos,POS-C008548,CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(C2COC2)C3)cc1,train,6,0,1,371368
pos,POS-C008549,CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncccn2)C3)cc1,train,6,0,1,380266
pos,POS-C008552,CCNC(=O)Nc1nc2c([C@H]3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1,train,5,0,1,542753
pos,POS-C008553,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=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,train,8,0,1,500374
pos,POS-C008554,CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](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,train,8,0,1,426265
pos,POS-C008555,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)[C@H](O)[C@@H]1O,train,5,0,1,359101
pos,POS-C008556,CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,29921
pos,POS-C008558,CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,train,5,0,1,478334
pos,POS-C008559,CCNC(=O)c1cc(NC(=O)N2CCCC2c2cccc(C)c2)c(C)s1,train,8,0,1,295090
pos,POS-C008560,CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1,train,8,0,1,398764
pos,POS-C008561,CCNC(=O)c1cc2c(-c3cc(OCCN4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1,train,5,0,1,314972
pos,POS-C008562,CCNC(=O)c1ccc(C)c(NC(=O)[C@H]2CCCO2)c1,train,5,0,1,105852
pos,POS-C008563,CCNC(=O)c1ccc(C)c(NC(=O)c2cccc(F)c2F)c1,train,8,0,1,163767
pos,POS-C008564,CCNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1,train,8,0,1,125995
pos,POS-C008565,CCNC(=O)c1ccc(NC(=O)C2(C)CCNC2)cc1,train,8,0,1,108301
pos,POS-C008567,CCNC(=O)c1ccc(NC(=O)N2CCCC2c2cccnc2)cc1,train,8,0,1,259945
pos,POS-C008569,CCNC(=O)c1ccc(NCc2cccc(C(=O)N3CCCCC3)c2)nc1,train,8,0,1,543228
pos,POS-C008570,CCNC(=O)c1cccnc1Nc1cccc(C(F)(F)F)c1,train,8,0,1,87430
pos,POS-C008572,CCNC(=O)c1nc(C(=O)NC(C)c2ccc(C)cc2)cs1,train,5,0,1,137946
pos,POS-C008573,CCNC(=O)c1nc(C(=O)NCCc2ccccc2)cs1,train,5,0,1,96410
pos,POS-C008574,CCNC(=O)c1nc(C(=O)NCc2ccccc2F)cs1,train,5,0,1,61276
pos,POS-C008575,CCNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(OC)cc1=O,train,8,0,1,139536
pos,POS-C008576,CCNC(=O)c1nnn(-c2cccc(Cl)c2)c1-c1cccnc1,train,8,0,1,120186
pos,POS-C008577,CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,train,8,0,1,496045
pos,POS-C008578,CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,train,5,0,1,242985
pos,POS-C008580,CCNC(=S)NNC(=O)c1csc(C)c1-c1ccccc1,train,5,0,1,97191
pos,POS-C008582,CCNC(=S)Nc1ccc(-c2nccc3c2[nH]c2ccccc23)cc1,train,8,0,1,278467
pos,POS-C008583,CCNC(=S)Nc1ccc(OCc2nc3ccccc3s2)cc1,train,8,0,1,168634
pos,POS-C008584,CCNC(=S)Nn1c(-c2ccc(C)cc2)nc2ccccc2c1=O,train,5,0,1,211880
pos,POS-C008585,CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,train,8,0,1,376465
pos,POS-C008586,CCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1,train,8,0,1,443182
pos,POS-C008587,CCNCCN(CC)c1nc(Nc2ccc3ncoc3c2)nc(N[C@@H](C)C2CCCCC2)n1,train,7,0,1,372488
pos,POS-C008589,CCNCCNC(=O)c1ccccc1OC(F)F,train,8,0,1,29023
pos,POS-C008590,CCNCCNS(=O)(=O)c1ccc(OC)c(Cl)c1,train,5,0,1,17773
pos,POS-C008592,CCNCCS(=O)(=O)NC[C@@]1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C,train,8,0,1,361156
pos,POS-C008593,CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,train,5,0,1,528961
pos,POS-C008595,CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,train,8,0,1,190926
pos,POS-C008596,CCNS(=O)(=O)C1CCN(C(C(=O)O)c2ccccc2C)C1,train,8,0,1,110612
pos,POS-C008599,CCNS(=O)(=O)c1cc(NCCOC)ccn1,train,8,0,1,5546
pos,POS-C008600,CCNS(=O)(=O)c1cc(OC)ncc1NCCOC,train,8,0,1,18730
pos,POS-C008601,CCNS(=O)(=O)c1ccc(C(=O)N=S2(=O)CCCC3(CCCN3)C2)cc1,train,5,0,1,194793
pos,POS-C008602,CCNS(=O)(=O)c1ccc(C(F)(F)F)nc1NCCOC,train,5,0,1,17214
pos,POS-C008603,CCNS(=O)(=O)c1ccc(C)c(C(=O)N2CCCCC2c2ccnn2C)c1,train,8,0,1,269315
pos,POS-C008604,CCNS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC2)cc1,train,5,0,1,71890
pos,POS-C008605,CCNS(=O)(=O)c1ccc(NC(=O)Nc2cccc3ccccc23)cc1,train,8,0,1,249572
pos,POS-C008607,CCNS(=O)(=O)c1cccnc1N1CCN(C(C)C)CC1,train,8,0,1,79402
pos,POS-C008608,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O,train,5,0,1,327801
pos,POS-C008609,CCN[C@H](C)CNC(=O)c1ccccc1SCC(=O)N1CCc2ccccc21,train,5,0,1,342004
pos,POS-C008611,CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,train,16,0,1,33039
pos,POS-C008612,CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,train,16,0,1,5283
pos,POS-C008613,CCNc1cc(-c2nc(C3CCOCC3)cs2)ccn1,train,5,0,1,103517
pos,POS-C008614,CCNc1cc(C)nc(N2CCN(C(=O)CC(C)C)CC2)n1,train,13,0,2,154685
pos,POS-C008616,CCNc1cc(C)nc(N2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)n1,train,8,0,1,298280
pos,POS-C008619,CCNc1cc(C)nc(N2CCN(c3cc(C#N)ccn3)CC2)n1,train,8,0,1,185043
pos,POS-C008620,CCNc1cc(C)nc(N2CCN(c3ccc(C(C)(C)C)nn3)CC2)n1,train,8,0,1,272137
pos,POS-C008621,CCNc1cc(C)nc(N2CCN(c3ncc(CC)cn3)CC2)n1,train,8,0,1,195103
pos,POS-C008622,CCNc1cc(C)nc(N2CCN(c3nccs3)CC2)n1,train,8,0,1,511238
pos,POS-C008623,CCNc1cc(C)nc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1,train,8,0,1,189219
pos,POS-C008624,CCNc1cc(N2CCC(CCC(=O)N3CCC(COC)CC3)CC2)ncn1,train,6,0,1,327378
pos,POS-C008627,CCNc1cc(N2CCCC(CCC(=O)N3CCN(C(=O)OCC)CC3)C2)ncn1,train,6,0,1,327228
pos,POS-C008628,CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,train,7,0,1,488383
pos,POS-C008631,CCNc1ccc(Cl)cc1C(=O)N1CCN(C2CC2)C(=O)C1,train,5,0,1,141287
pos,POS-C008634,CCNc1ccnc(N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)n1,train,13,0,2,151858
pos,POS-C008635,CCNc1ccnc(N2CCN(c3cccnc3C#N)CC2)n1,train,8,0,1,140630
pos,POS-C008636,CCNc1ccnc(N2CCN(c3nc4ccccc4nc3C)CC2)n1,train,8,0,1,263117
pos,POS-C008637,CCNc1ccnc(N2CCN(c3ncc(F)cn3)CC2)n1,train,5,0,1,71334
pos,POS-C008638,CCNc1ccnc(N2CCN(c3nccn4c(C)nnc34)CC2)n1,train,8,0,1,147045
pos,POS-C008640,CCNc1nc(-c2ccc3c(c2)CC(=O)N3C)c(C)s1,train,5,0,1,97121
pos,POS-C008642,CCNc1nc(C(=O)O)cs1,train,8,0,1,430677
pos,POS-C008644,CCNc1nc(C)c(C(=O)O)s1,train,8,0,1,501099
pos,POS-C008645,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,train,5,0,1,559147
pos,POS-C008646,CCNc1nc(Cl)nc(NC(C)(C)C)n1,train,8,0,1,443164
pos,POS-C008648,CCNc1nc(N(CC)CC)nc(-n2cnc(SC)n2)n1,train,8,0,1,32827
pos,POS-C008649,CCNc1nc(N2CCCC2)nc(-n2cnc(SC)n2)n1,train,8,0,1,31865
pos,POS-C008650,CCNc1nc(NC(C)(C)C)nc(-n2cnc(SC)n2)n1,train,9,0,1,32843
pos,POS-C008653,CCNc1nc(NC(C)C)nc(SCCOc2ccc(C)cc2)n1,train,8,0,1,526645
pos,POS-C008655,CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3)nnc2n1,train,8,0,1,144510
pos,POS-C008658,CCNc1nc(NCC)nc(Nc2cc(C)cc(C)c2)n1,train,8,0,1,111290
pos,POS-C008659,CCNc1nc(NCC)nc(Nc2ccc(C)c(C)c2)n1,train,8,0,1,111298
pos,POS-C008660,CCNc1nc(NCC)nc(Nc2ccc(Cl)c(Cl)c2)n1,train,8,0,1,507606
pos,POS-C008661,CCNc1nc(NCC)nc(Nc2nc(C)c(C(=O)OCC)s2)n1,train,5,0,1,77472
pos,POS-C008662,CCNc1nc(NCC)nc(Oc2ccc(C(=O)OC)cc2)n1,train,8,0,1,104068
pos,POS-C008663,CCNc1nc(NCC)nc(SC)n1,train,7,0,1,436241
pos,POS-C008664,CCNc1nc(NCC)nc(SCC(=O)c2ccccc2)n1,train,8,0,1,104328
pos,POS-C008665,CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F,train,13,0,1,255177
pos,POS-C008666,CCNc1nc(SCC(N)=O)nc2sc3c(c12)CCN(C)C3,train,10,0,2,74443
pos,POS-C008667,CCNc1ncc(C(=O)N2CCCC2)cc1Cl,train,8,0,1,28876
pos,POS-C008668,CCNc1ncc(C(=O)N2CCN(c3ccccc3)CC2CC)s1,train,8,0,1,232065
pos,POS-C008669,CCNc1ncc(C(=O)O)s1,train,8,0,1,430656
pos,POS-C008671,CCNc1ncc(S(=O)(=O)NCCOC)cc1Cl,train,5,0,1,5133
pos,POS-C008672,CCNc1nccc(N2CCN(Cc3ccc(F)cc3F)CC2)n1,train,7,0,1,182460
pos,POS-C008674,CCNc1nccc(N2CCN(c3ccnc(C4CC4)n3)CC2)n1,train,13,0,2,191591
pos,POS-C008675,CCNc1nccc(N2CCN(c3nccn4nccc34)CC2)n1,train,8,0,1,144471
pos,POS-C008676,CCNc1nccc(N2CCN(c3ncnc(CC)c3F)CC2)n1,train,7,0,1,148123
pos,POS-C008677,CCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,5,0,1,30690
pos,POS-C008678,CCNc1ncnc2cc(C(=O)O)ccc12,train,8,0,1,11728
pos,POS-C008681,CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C,train,10,0,1,359473
pos,POS-C008684,CCOC(=O)/C=C1\SCC(=O)N1CC(=O)Nc1cccc(F)c1,train,5,0,1,90086
pos,POS-C008685,CCOC(=O)C(=O)CC(=O)c1cc(OC)ccc1OC,train,2,0,1,67759
pos,POS-C008686,CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12,train,16,0,2,475172
pos,POS-C008687,CCOC(=O)C(C)(C)Oc1cccc2c1S(=O)(=O)c1ccccc1-2,train,5,0,1,212144
pos,POS-C008688,CCOC(=O)C(C)(C)Oc1cccc2c3ccccc3[s+]([O-])c12,train,13,0,2,212127
pos,POS-C008690,CCOC(=O)C(C)(C)n1cc(-c2ccc3c(c2)OCCn2cc(-c4nc(C)nn4C(C)C)nc2-3)cn1,train,7,0,1,387974
pos,POS-C008691,CCOC(=O)C(C)NC(=O)C1CCCC1CN,train,8,0,1,33324
pos,POS-C008692,CCOC(=O)C(C)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1,train,8,0,1,265735
pos,POS-C008693,CCOC(=O)C(C)Oc1ccc2c(c1)oc(=O)c1ccccc12,train,8,0,1,528201
pos,POS-C008694,CCOC(=O)C(C)Sc1ccc2nnc(-c3cccnc3)n2n1,train,7,0,1,91307
pos,POS-C008695,CCOC(=O)C(C)Sc1ncnc2c1cnn2-c1ccc(C)cc1C,train,16,0,2,218849
pos,POS-C008696,CCOC(=O)C(C)Sc1nnc2n1CCN2c1ccc(F)cc1,train,8,0,1,95916
pos,POS-C008697,CCOC(=O)C(C)n1cnc2c(nnn2Cc2ccccc2)c1=O,train,13,0,1,131946
pos,POS-C008698,CCOC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,train,8,0,1,378796
pos,POS-C008699,CCOC(=O)C(CC)Sc1ccc(NC(=O)C2CC2)nn1,train,8,0,1,73763
pos,POS-C008701,CCOC(=O)C(CC)c1cc2n(c(=O)c1C#N)CCC21OCCO1,train,16,0,2,180537
pos,POS-C008703,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CC)cc1,train,5,0,1,355889
pos,POS-C008704,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)c(C)c1,train,5,0,1,335334
pos,POS-C008705,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1,train,5,0,1,313164
pos,POS-C008707,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccco1,train,8,0,1,210826
pos,POS-C008709,CCOC(=O)C(F)(F)C1(O)CCN(C(=O)N(C)C)CC1,train,8,0,1,32501
pos,POS-C008710,CCOC(=O)C(N)CSC1CC(=O)N(c2ccc(I)cc2)C1=O,train,5,0,1,96001
pos,POS-C008711,CCOC(=O)C(NC(=O)OC(C)(C)C)c1ccncc1,train,8,0,1,455238
pos,POS-C008713,CCOC(=O)C(Sc1nc(=O)cc(C)[nH]1)c1ccccc1,train,8,0,1,93559
pos,POS-C008714,CCOC(=O)C1(C)C=C(Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1c1ccccc1,train,8,0,1,351419
pos,POS-C008716,CCOC(=O)C1(Cc2ccccc2Br)CCN(S(=O)(=O)c2ccccc2)CC1,train,5,0,1,316763
pos,POS-C008717,CCOC(=O)C12CCC(O)CC1CCN(Cc1ccccc1)C2,train,16,0,1,270878
pos,POS-C008718,CCOC(=O)C1=C(C)C(c2ccc(OC)cc2)NC(=S)N1,train,8,0,1,99305
pos,POS-C008719,CCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccc(F)c1,train,8,0,1,166902
pos,POS-C008721,CCOC(=O)C1=C(C)NC(=O)NC1c1cc2c(cc1Cl)OCO2,train,5,0,1,89383
pos,POS-C008722,CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(I)o1,train,5,0,1,25369
pos,POS-C008723,CCOC(=O)C1=C(C)NC(=S)NC1c1ccc2ccccc2c1,train,8,0,1,210052
pos,POS-C008726,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,train,10,0,1,218112
pos,POS-C008730,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(-c2ccccc2)cc1,train,8,0,1,393020
pos,POS-C008734,CCOC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)C1c1cccc(Cl)c1,train,5,0,1,329054
pos,POS-C008735,CCOC(=O)C1=C(C)Nc2nnnn2C1c1ccc(C(C)(C)C)cc1,train,8,0,1,229411
pos,POS-C008738,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl,train,13,0,1,294347
pos,POS-C008739,CCOC(=O)C1=C(N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)C1c1cccs1,train,5,0,1,332319
pos,POS-C008740,CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)N(C)c1ccccc12,train,5,0,1,253323
pos,POS-C008741,CCOC(=O)C1=C(N)OC(C)=C(C(C)=O)C12C(=O)Nc1ccccc12,train,5,0,1,472797
pos,POS-C008742,CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc(Br)c(OC)c(OCC)c1,train,5,0,1,357390
pos,POS-C008743,CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccs1,train,5,0,1,132844
pos,POS-C008744,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,train,10,0,2,527514
pos,POS-C008748,CCOC(=O)C1=CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)N=C1C,train,8,0,1,261633
pos,POS-C008749,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,train,16,0,1,154868
pos,POS-C008750,CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32,train,16,0,1,340750
pos,POS-C008751,CCOC(=O)C1=Cc2ccc(C(F)(F)C(F)(F)F)cc2N=C(N)C1,train,8,0,1,85906
pos,POS-C008752,CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(C(=O)OCC)C1,train,8,0,1,133143
pos,POS-C008753,CCOC(=O)C1C(=O)C(=O)Nc2ccccc21,train,8,0,1,23314
pos,POS-C008754,CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)NC(=O)N(C)C1(O)C(F)(F)F,train,5,0,1,226962
pos,POS-C008757,CCOC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccc(Br)cc12,train,5,0,1,509641
pos,POS-C008758,CCOC(=O)C1CC(F)CN(C(=O)OC(C)(C)C)C1,train,5,0,1,52687
pos,POS-C008759,CCOC(=O)C1CCC(CNC(=O)N2CCCn3nc(-c4cccs4)cc3C2)CC1,train,8,0,1,345230
pos,POS-C008760,CCOC(=O)C1CCC(CNC(=O)NC2CCN(c3ncnc4c3CCCC4)CC2)CC1,train,8,0,1,372560
pos,POS-C008762,CCOC(=O)C1CCC(NC(=O)N2CCC(c3cnn(C)c3)C2)CC1,train,8,0,1,236958
pos,POS-C008764,CCOC(=O)C1CCCN(C(=O)C2CCCN(c3ccc(-c4nc(C)no4)cn3)C2)C1,train,8,0,1,344725
pos,POS-C008765,CCOC(=O)C1CCCN(C(=O)CCn2cnc3ccccc3c2=O)C1,train,8,0,1,262418
pos,POS-C008767,CCOC(=O)C1CCCN(C(=O)Cn2ccc3ccc(-c4nnc(C)o4)cc32)C1,train,8,0,1,318630
pos,POS-C008769,CCOC(=O)C1CCCN(C(=O)c2c(OC)cc(=O)n3c2CCC3)C1,train,5,0,1,231423
pos,POS-C008770,CCOC(=O)C1CCCN(C(=O)c2cc(-c3ccc(C)cc3)on2)C1,train,5,0,1,259338
pos,POS-C008771,CCOC(=O)C1CCCN(C(=O)c2cc3c(=O)n(CC(C)C)c4ccccc4n3n2)C1,train,8,0,1,357965
pos,POS-C008772,CCOC(=O)C1CCCN(C(=O)c2ccc(OCC)c(OCC)c2)C1,train,8,0,1,480959
pos,POS-C008773,CCOC(=O)C1CCCN(C(=O)c2nnn(-c3ccccc3)n2)C1,train,8,0,1,140279
pos,POS-C008774,CCOC(=O)C1CCCN(C(=S)Nc2cc(C)cc(C)c2)C1,train,8,0,1,192435
pos,POS-C008775,CCOC(=O)C1CCCN(CC(=O)Nc2nc(-c3ccccc3)cs2)C1,train,8,0,1,262384
pos,POS-C008776,CCOC(=O)C1CCCN(Cc2cn3c(-c4ccc(Br)cc4)nnc3s2)C1,train,5,0,1,254696
pos,POS-C008778,CCOC(=O)C1CCCN(c2c(CC)cnc3c2c(=O)n(C)c(=O)n3C)C1,train,5,0,1,269371
pos,POS-C008779,CCOC(=O)C1CCCN(c2c(S(=O)(=O)c3ccccc3)cnc3cc(OC)c(OC)cc23)C1,train,5,0,1,378833
pos,POS-C008780,CCOC(=O)C1CCCN1C(=O)c1ccc(-c2ccccc2)cc1,train,8,0,1,285762
pos,POS-C008783,CCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4c3sc3nc(C)cc(C)c34)CC2)CC1,train,4,0,1,380893
pos,POS-C008784,CCOC(=O)C1CCN(C(=O)COC(C)CC)CC1,train,8,0,1,511750
pos,POS-C008786,CCOC(=O)C1CCN(C(=O)Cc2ccc(OC)cc2)CC1,train,8,0,1,191993
pos,POS-C008787,CCOC(=O)C1CCN(C(=O)Cc2cccn2-c2ccc(C)cc2)CC1,train,8,0,1,321710
pos,POS-C008788,CCOC(=O)C1CCN(C(=O)Cc2csc(Nc3cccc(C(F)(F)F)c3)n2)CC1,train,5,0,1,286373
pos,POS-C008789,CCOC(=O)C1CCN(C(=O)Cn2nc(C)c3sc(-c4ccccc4)nc3c2=O)CC1,train,8,0,1,338311
pos,POS-C008791,CCOC(=O)C1CCN(C(=O)Nc2ccc3c(c2)nnn3C)CC1,train,8,0,1,146802
pos,POS-C008792,CCOC(=O)C1CCN(C(=O)Nc2ccccc2Cl)CC1,train,5,0,1,101962
pos,POS-C008793,CCOC(=O)C1CCN(C(=O)c2cc3sc(C)cc3n2C)CC1,train,5,0,1,187024
pos,POS-C008794,CCOC(=O)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,train,8,0,1,141000
pos,POS-C008795,CCOC(=O)C1CCN(C(=O)c2ccnc(OC3CCCC3)c2)CC1,train,8,0,1,268568
pos,POS-C008796,CCOC(=O)C1CCN(C(=O)c2cn(CC)nc2OCC)CC1,train,7,0,1,153609
pos,POS-C008799,CCOC(=O)C1CCN(C(=S)NCCc2ccccc2)CC1,train,5,0,1,192443
pos,POS-C008801,CCOC(=O)C1CCN(C(c2ccccn2)c2c(O)cc(C)n(CCOC)c2=O)CC1,train,2,0,1,548096
pos,POS-C008802,CCOC(=O)C1CCN(CC(O)COc2ccc(C(C)=O)cc2)CC1,train,8,0,1,480951
pos,POS-C008804,CCOC(=O)C1CCN(Cc2nnn(-c3ccc(F)cc3)c2C)CC1,train,8,0,1,227196
pos,POS-C008805,CCOC(=O)C1CCN(S(=O)(=O)CCNC(=O)c2ccc(OC)cc2)CC1,train,5,0,1,235091
pos,POS-C008807,CCOC(=O)C1CCN(S(=O)(=O)c2cc3n(c2)CCCNC3=O)CC1,train,8,0,1,151143
pos,POS-C008808,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)CC1,train,5,0,1,474352
pos,POS-C008809,CCOC(=O)C1CCN(S(=O)(=O)c2ccc3onc(C(=O)N4CCCC4)c3c2)CC1,train,8,0,1,295265
pos,POS-C008811,CCOC(=O)C1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,train,13,0,1,236168
pos,POS-C008813,CCOC(=O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,train,8,0,1,68244
pos,POS-C008814,CCOC(=O)C1CCN(c2ccnc3cc(Cl)ccc23)CC1,train,5,0,1,174023
pos,POS-C008816,CCOC(=O)C1CCN(c2nc(-c3ccc(OC)cc3)no2)CC1,train,5,0,1,183978
pos,POS-C008817,CCOC(=O)C1CCN(c2nc3ccccc3nc2Cl)CC1,train,8,0,1,133318
pos,POS-C008818,CCOC(=O)C1CCc2nc(NC(=O)OC(C)(C)C)sc2C1,train,5,0,1,110746
pos,POS-C008819,CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21,train,5,0,1,486781
pos,POS-C008821,CCOC(=O)C1CCc2sc3ncnc(N4CCOCC4)c3c21,train,6,0,1,138994
pos,POS-C008822,CCOC(=O)C1CCc2sc3ncnc(NC4CCCC4)c3c21,train,8,0,1,525568
pos,POS-C008823,CCOC(=O)C1CCc2sc3ncnc(SCC(C)=O)c3c21,train,8,0,1,93621
pos,POS-C008824,CCOC(=O)C1CNCCN1C(=O)OCc1ccccc1,train,8,0,1,105982
pos,POS-C008825,CCOC(=O)C1CSC(Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)N1,train,8,0,1,287290
pos,POS-C008826,CCOC(=O)C1CSCCN1C(=O)c1csc(-c2ccccc2Cl)n1,train,8,0,1,166316
pos,POS-C008827,CCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(SC)s1,train,8,0,1,215574
pos,POS-C008828,CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,train,8,0,1,520445
pos,POS-C008829,CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC,train,5,0,1,32893
pos,POS-C008830,CCOC(=O)CC1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1,train,13,0,1,305411
pos,POS-C008831,CCOC(=O)CC1(NC(=O)N2CCc3c([nH]c(-c4ccccc4)nc3=O)C2)CCCCC1,train,8,0,1,370359
pos,POS-C008833,CCOC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1,train,5,0,1,53632
pos,POS-C008835,CCOC(=O)CCC(=O)N1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1,train,8,0,1,233411
pos,POS-C008836,CCOC(=O)CCC(=O)N1CCC(Oc2cc(C)nc(C)n2)CC1,train,8,0,1,194690
pos,POS-C008838,CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C)cn2)C1,train,8,0,1,148672
pos,POS-C008839,CCOC(=O)CCC(=O)N1CCC(Oc2ncc(Cl)cn2)C1,train,5,0,1,70945
pos,POS-C008841,CCOC(=O)CCC(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1,train,8,0,1,108023
pos,POS-C008842,CCOC(=O)CCC(=O)N1CCC2(CC1)CC(=O)c1ccccc1O2,train,5,0,1,263537
pos,POS-C008843,CCOC(=O)CCC(=O)N1CCCC(Oc2ccnc(C)n2)C1,train,8,0,1,151047
pos,POS-C008845,CCOC(=O)CCC(=O)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1,train,8,0,1,530074
pos,POS-C008846,CCOC(=O)CCC(=O)N1CCSC(c2ccco2)CC1,train,5,0,1,109688
pos,POS-C008847,CCOC(=O)CCC(=O)NCC1(c2ccc(OC)cc2)CCCC1,train,8,0,1,270983
pos,POS-C008848,CCOC(=O)CCC(=O)NCC1CN(c2ccc(C)cc2)C(=O)O1,train,5,0,1,525927
pos,POS-C008849,CCOC(=O)CCC(=O)NCCn1cc(-c2ccoc2)cn1,train,13,0,2,103289
pos,POS-C008850,CCOC(=O)CCC(=O)NCCn1nc(-c2cccs2)cc1C,train,8,0,1,145854
pos,POS-C008852,CCOC(=O)CCC(=O)Nc1ccc(-c2nnc(N(C)c3ccccc3)s2)cc1,train,7,0,1,313850
pos,POS-C008853,CCOC(=O)CCC(=O)Nc1cnn(CC2CCOCC2)c1,train,5,0,1,112584
pos,POS-C008854,CCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C,train,14,0,1,422079
pos,POS-C008855,CCOC(=O)CCC(C)Sc1nc2ncncc2[nH]1,train,8,0,1,29697
pos,POS-C008856,CCOC(=O)CCCSc1ccc(NC(=O)c2ccccc2)nn1,train,8,0,1,176167
pos,POS-C008857,CCOC(=O)CCCSc1nc2c(c(C(F)(F)F)c1C#N)CC(C)CC2,train,8,0,1,220344
pos,POS-C008858,CCOC(=O)CCCSc1nc2ccccc2c(=O)n1C,train,8,0,1,99313
pos,POS-C008861,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1,train,5,0,1,496934
pos,POS-C008862,CCOC(=O)CCNC(=O)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1,train,5,0,1,230226
pos,POS-C008863,CCOC(=O)CCNC(=O)N1CCn2cccc2C1c1ccc(Cl)cc1,train,5,0,1,258089
pos,POS-C008864,CCOC(=O)CCNC(=O)NCC1CC(=O)N(c2ccc(OCC)cc2)C1,train,8,0,1,536514
pos,POS-C008865,CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1,train,12,0,1,368238
pos,POS-C008866,CCOC(=O)CCc1c(C)[nH]n(-c2nc3ccccc3[nH]2)c1=O,train,8,0,1,135910
pos,POS-C008868,CCOC(=O)CN(C(=O)CSc1nnc(-c2ccccc2)o1)c1ccc(Cl)cc1,train,8,0,1,277203
pos,POS-C008870,CCOC(=O)CN(Cc1cccs1)C(=O)[C@H](NS(=O)(=O)c1cc2ccc(=O)[nH]c2cc1Cl)c1ccccc1OC,train,8,0,1,391616
pos,POS-C008871,CCOC(=O)CN1C(=O)C(O)(CC(=O)c2ccco2)c2ccccc21,train,5,0,1,208532
pos,POS-C008872,CCOC(=O)CN1C(=O)CC(c2ccccc2)C1C,train,8,0,1,104713
pos,POS-C008876,CCOC(=O)CN1CCCN(S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1,train,8,0,1,149622
pos,POS-C008877,CCOC(=O)CN1Cc2ccccc2OC(C)(C)C1,train,8,0,1,109363
pos,POS-C008878,CCOC(=O)CNC(=O)CSc1c(CC)cnc2c1c(=O)n(C)c(=O)n2C,train,5,0,1,188855
pos,POS-C008879,CCOC(=O)CNC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1,train,8,0,1,211665
pos,POS-C008880,CCOC(=O)CNC(=O)Cn1c(-c2cccnc2)nc2ccccc21,train,8,0,1,529414
pos,POS-C008882,CCOC(=O)CNC(=O)NC1CCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1,train,7,0,1,324430
pos,POS-C008883,CCOC(=O)CNC(=O)[C@@H]1CCCN1C(=O)Cc1ccccc1,train,5,0,1,187097
pos,POS-C008884,CCOC(=O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC,train,10,0,1,488796
pos,POS-C008886,CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1,train,13,0,1,372406
pos,POS-C008889,CCOC(=O)CO[C@H]1C[C@@H](NC(=O)OCc2ccccc2)[C@@H]2OC(C)(C)O[C@@H]21,train,5,0,1,298557
pos,POS-C008890,CCOC(=O)COc1cc(-c2ccc(F)cc2)nc2ccc(NC(=O)COC)cc12,train,8,0,1,489634
pos,POS-C008891,CCOC(=O)COc1ccc(Cl)c2cccnc12,train,5,0,1,37923
pos,POS-C008893,CCOC(=O)COc1ccc2c(c1)C[C@@H](NC[C@H](O)c1cccc(Cl)c1)CC2,train,8,0,1,340508
pos,POS-C008894,CCOC(=O)COc1cccc2c1CCN(Cc1ccccc1)C2=O,train,8,0,1,285870
pos,POS-C008895,CCOC(=O)COc1ccccc1C(=O)c1cnn(-c2ccccc2)c1,train,8,0,1,278044
pos,POS-C008896,CCOC(=O)COc1ccccc1C1CC(c2ccc(OC)cc2)=NN1C(=O)c1cccs1,train,8,0,1,375747
pos,POS-C008897,CCOC(=O)CS(=O)(=O)c1ccc([C@@H](CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1,train,5,0,1,353099
pos,POS-C008899,CCOC(=O)CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1,train,6,0,1,342606
pos,POS-C008900,CCOC(=O)CSc1nc2sc(C)c(C)c2c(=O)n1N,train,5,0,1,27817
pos,POS-C008901,CCOC(=O)CSc1nc2sc(C)cc2c(=O)n1Cc1ccco1,train,7,0,1,127676
pos,POS-C008902,CCOC(=O)CSc1ncnc2c1cnn2-c1ccccc1,train,8,0,1,88228
pos,POS-C008903,CCOC(=O)CSc1nnc(-c2cccnc2)n1-c1ccccc1,train,8,0,1,522841
pos,POS-C008904,CCOC(=O)CSc1nnc(-c2cn(C)nc2OC)n1C,train,16,0,1,30654
pos,POS-C008906,CCOC(=O)Cc1ccc(NC(=O)N2CCc3cn(C)c4cccc(c34)C2)cc1,train,8,0,1,354893
pos,POS-C008907,CCOC(=O)Cc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1,train,5,0,1,469534
pos,POS-C008908,CCOC(=O)Cc1cccc(S(=O)(=O)NC(C)CCN)c1,train,8,0,1,77895
pos,POS-C008909,CCOC(=O)Cc1csc(NC(=O)COc2ccc(OC)cc2)n1,train,8,0,1,135272
pos,POS-C008910,CCOC(=O)Cc1csc(NC(=O)Cc2ccccc2)n1,train,8,0,1,93501
pos,POS-C008911,CCOC(=O)Cc1csc(NC(=O)c2sc3nc4ccc(OC)cc4cc3c2N)n1,train,8,0,1,481983
pos,POS-C008912,CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,train,8,0,1,512604
pos,POS-C008913,CCOC(=O)Cc1csc(Nc2ccc(Cl)cn2)n1,train,5,0,1,23496
pos,POS-C008917,CCOC(=O)Cn1cc(-c2nc(-c3ccccc3F)no2)ccc1=O,train,5,0,1,465792
pos,POS-C008919,CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1,train,7,0,1,375707
pos,POS-C008920,CCOC(=O)Cn1cnc2cc(Cl)ccc2c1=O,train,8,0,1,22323
pos,POS-C008921,CCOC(=O)Cn1nc(-c2ccc3c(c2)N(C)C(=O)CO3)c2ccccc2c1=O,train,5,0,1,541552
pos,POS-C008922,CCOC(=O)N(C)Cc1nc2ccccc2n1Cc1c(F)cccc1Cl,train,5,0,1,248100
pos,POS-C008923,CCOC(=O)N(C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,train,8,0,1,101042
pos,POS-C008924,CCOC(=O)N/N=C1/CCN(Cc2ccccc2)CC1C(=O)OCC,train,8,0,1,476834
pos,POS-C008926,CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,train,16,0,1,335288
pos,POS-C008928,CCOC(=O)N1CCC(NC(=O)CC(C)CC(=O)O)CC1,train,5,0,1,79176
pos,POS-C008929,CCOC(=O)N1CCC(NC(=O)Cn2nc(C3CC3)ccc2=O)CC1,train,5,0,1,193396
pos,POS-C008930,CCOC(=O)N1CCC(NC(=O)c2c(OC)cc(=O)n3c2CCC3)CC1,train,8,0,1,476875
pos,POS-C008931,CCOC(=O)N1CCC(NC(=O)c2c(OC)cnc3ccccc23)CC1,train,7,0,1,262410
pos,POS-C008933,CCOC(=O)N1CCC(NC(=O)c2ccnc(N3CCNC(c4ccccc4)C3)c2)CC1,train,7,0,1,371138
pos,POS-C008934,CCOC(=O)N1CCC(NC(=O)c2ccnc(OCC3CC3)c2)CC1,train,7,0,1,476863
pos,POS-C008936,CCOC(=O)N1CCC(NCC2CCCC2O)CC1,train,8,0,1,79858
pos,POS-C008938,CCOC(=O)N1CCC(Nc2c(C(=O)OC)c(=O)[nH]c3ccc(F)cc23)CC1,train,8,0,1,258518
pos,POS-C008940,CCOC(=O)N1CCC(n2c(=S)[nH]c3ccccc3c2=O)CC1,train,5,0,1,138968
pos,POS-C008941,CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)CC(c1cc(F)ccc1F)N2,train,5,0,1,354468
pos,POS-C008942,CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1cccc(OC)c1,train,5,0,1,292854
pos,POS-C008943,CCOC(=O)N1CCCC(Oc2ncc(Br)cn2)C1,train,5,0,1,450409
pos,POS-C008945,CCOC(=O)N1CCN(C(=O)C2(c3cccs3)CCCC2)CC1,train,5,0,1,192789
pos,POS-C008946,CCOC(=O)N1CCN(C(=O)C2C3C=C[C@]4(CN(c5nc6cc(OC)ccc6s5)C(=O)C24)O3)CC1,train,5,0,1,367522
pos,POS-C008947,CCOC(=O)N1CCN(C(=O)C2CCCN(c3ccc(-c4ccc(F)cc4)nn3)C2)CC1,train,5,0,1,357576
pos,POS-C008948,CCOC(=O)N1CCN(C(=O)C2CCN(c3ncnc4c3oc3ccccc34)CC2)CC1,train,8,0,1,492981
pos,POS-C008949,CCOC(=O)N1CCN(C(=O)C2CCc3nn(C)c(=O)cc3C2)CC1,train,8,0,1,193401
pos,POS-C008951,CCOC(=O)N1CCN(C(=O)CSc2ccc(-n3nc(C)cc3C)nn2)CC1,train,8,0,1,232475
pos,POS-C008952,CCOC(=O)N1CCN(C(=O)CSc2nc3c([nH]c4ccccc43)c(=O)n2CC)CC1,train,5,0,1,320780
pos,POS-C008953,CCOC(=O)N1CCN(C(=O)CSc2ncc(CO)n2Cc2ccc(F)cc2)CC1,train,5,0,1,294570
pos,POS-C008954,CCOC(=O)N1CCN(C(=O)CSc2nnc(C)c3cnn(-c4ccc(C)c(C)c4)c23)CC1,train,8,0,1,547837
pos,POS-C008956,CCOC(=O)N1CCN(C(=O)Cn2nnc3ccccc3c2=O)CC1,train,5,0,1,140357
pos,POS-C008957,CCOC(=O)N1CCN(C(=O)Nc2cccc(Cl)c2)CC1,train,5,0,1,70925
pos,POS-C008958,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,8,0,1,554476
pos,POS-C008959,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,8,0,1,411794
pos,POS-C008960,CCOC(=O)N1CCN(C(=O)c2cc(=O)c(OCc3cccc(OC)c3)co2)CC1,train,5,0,1,542585
pos,POS-C008961,CCOC(=O)N1CCN(C(=O)c2cc(I)ccc2NC(=O)c2ccco2)CC1,train,5,0,1,252110
pos,POS-C008963,CCOC(=O)N1CCN(C(=O)c2ccnc(OCCOC)c2)CC1,train,8,0,1,151119
pos,POS-C008964,CCOC(=O)N1CCN(C(=O)c2cnn3c2OCCC3)CC1,train,5,0,1,75982
pos,POS-C008965,CCOC(=O)N1CCN(C(=O)c2nnn(-c3ccc(F)cc3)n2)CC1,train,5,0,1,95960
pos,POS-C008966,CCOC(=O)N1CCN(C(=O)c2nnn(-c3ccccc3OC)c2-c2ccccn2)CC1,train,8,0,1,338575
pos,POS-C008967,CCOC(=O)N1CCN(CC(O)COC(C)(C)CC)CC1,train,8,0,1,115349
pos,POS-C008968,CCOC(=O)N1CCN(CC(O)COC2CC3CCC2(C)C3(C)C)CC1,train,8,0,1,302286
pos,POS-C008970,CCOC(=O)N1CCN(Cc2cnoc2-c2ccccc2)CC1,train,8,0,1,183544
pos,POS-C008971,CCOC(=O)N1CCN(c2cc(C)nn2-c2ccccc2)CC1,train,7,0,1,187958
pos,POS-C008972,CCOC(=O)N1CCN(c2nc(F)c3c(c2F)S(=O)(=O)CCN3CC2CCCO2)CC1,train,5,0,1,268174
pos,POS-C008973,CCOC(=O)N1CCN(c2ncc3c(n2)CC(C)CC3=O)CC1,train,5,0,1,149429
pos,POS-C008974,CCOC(=O)N1CCN(c2nccnc2-n2nc(C)cc2C)CC1,train,8,0,1,149828
pos,POS-C008976,CCOC(=O)N1CCc2nc(NC(=O)C(C)(C)C)sc2C1,train,8,0,1,76985
pos,POS-C008978,CCOC(=O)NC1CCN(C(=O)c2cc(C)nc3c2c(=O)[nH]n3C)CC1,train,8,0,1,191573
pos,POS-C008979,CCOC(=O)NC1CCN(c2ncnc3c2CCCC3)CC1,train,7,0,1,152835
pos,POS-C008981,CCOC(=O)NCC1CCN(S(=O)(=O)c2cccnc2)CC1,train,8,0,1,455358
pos,POS-C008982,CCOC(=O)NCCCC(=O)NCCc1ccccc1,train,5,0,1,110305
pos,POS-C008984,CCOC(=O)NS(=O)(=O)c1cnccc1NC1CCCCC1,train,9,0,1,455386
pos,POS-C008985,CCOC(=O)NS(=O)(=O)c1cnccc1Sc1cccc(C)c1,train,8,0,1,457314
pos,POS-C008986,CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1,train,24,0,1,402997
pos,POS-C008987,CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12,train,24,0,1,181728
pos,POS-C008988,CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1,train,5,0,1,551123
pos,POS-C008990,CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,train,13,0,1,95847
pos,POS-C008992,CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2,train,18,0,1,358757
pos,POS-C008993,CCOC(=O)Nc1ccc2c(c1)N(CC)C(=O)C(C)(C)CO2,train,8,0,1,148656
pos,POS-C008994,CCOC(=O)Nc1cccc(-c2nccc3c2[nH]c2ccccc23)c1,train,8,0,1,276713
pos,POS-C008995,CCOC(=O)Nc1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)cc2)s1,train,5,0,1,93934
pos,POS-C008996,CCOC(=O)Nc1nc(SCc2ccc(Cl)cc2)n[nH]1,train,4,0,1,25111
pos,POS-C008997,CCOC(=O)OC(C)OC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,train,13,0,1,323341
pos,POS-C008998,CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21,train,13,0,1,285122
pos,POS-C009001,CCOC(=O)Oc1c(OC)cc(C(=O)O[C@@H]2C[C@@H]3CN4CCc5c([nH]c6cc(OC)ccc56)[C@H]4C[C@@H]3[C@H](C(=O)OC)[C@H]2OC)cc1OC,train,8,0,1,415128
pos,POS-C009002,CCOC(=O)[C@@H](C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1,train,8,0,1,242881
pos,POS-C009003,CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,train,8,0,1,203354
pos,POS-C009004,CCOC(=O)[C@@H](N)CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)OCC)c1ccccc1,train,8,0,1,497063
pos,POS-C009005,CCOC(=O)[C@@H](N)Cc1ccc(-c2cc(O[C@H](c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1,train,24,0,2,391574
pos,POS-C009008,CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1,train,8,0,1,506178
pos,POS-C009010,CCOC(=O)[C@H](C)C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O,train,29,0,1,369911
pos,POS-C009011,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1,train,13,0,1,388103
pos,POS-C009012,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O,train,16,0,1,484673
pos,POS-C009013,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O,train,16,0,1,299032
pos,POS-C009014,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O,train,16,0,1,395289
pos,POS-C009015,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,train,12,0,1,379854
pos,POS-C009016,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@@H]2CCC[C@@H]21,train,13,0,1,360055
pos,POS-C009018,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCCN2CCC[C@@H](C(=O)O)N2C1=O,train,11,0,1,546439
pos,POS-C009019,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O,train,16,0,1,368803
pos,POS-C009020,CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O,train,16,0,1,357758
pos,POS-C009021,CCOC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](N)Cc1ccc(N(CCCl)CCCl)cc1,train,16,0,1,369978
pos,POS-C009023,CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O,train,5,0,1,47886
pos,POS-C009024,CCOC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,train,5,0,1,472779
pos,POS-C009025,CCOC(=O)[C@H]1CC[C@H](C(=O)OCC)N1Cc1ccccc1,train,7,0,1,191985
pos,POS-C009026,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C,train,8,0,1,527006
pos,POS-C009027,CCOC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccc(O)cc1,train,5,0,1,484766
pos,POS-C009029,CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)N3CCN(c4ccccn4)CC3)CC2)c1C,train,8,0,1,389211
pos,POS-C009030,CCOC(=O)c1[nH]c(C)c(C(=O)NCc2cccc(Cl)c2)c1C,train,5,0,1,174050
pos,POS-C009032,CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCc3c(C)nn(CC)c3C)C2)c1C,train,7,0,1,396573
pos,POS-C009033,CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(Cl)cc1,train,5,0,1,377979
pos,POS-C009036,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=S)N1CCN(c2ccccn2)CC1,train,7,0,1,340070
pos,POS-C009037,CCOC(=O)c1[nH]c2ccccc2c1NC(=O)CN1CCCCC1,train,7,0,1,228417
pos,POS-C009038,CCOC(=O)c1[nH]nc(NC(=O)C(C)C2CC2)c1C,train,8,0,1,50221
pos,POS-C009039,CCOC(=O)c1c(-c2ccc(OC)cc2)csc1/N=C/N(C)C,train,8,0,1,180292
pos,POS-C009040,CCOC(=O)c1c(-c2ccc(OC)cc2)oc2ccc(OCC#N)cc12,train,5,0,1,481713
pos,POS-C009041,CCOC(=O)c1c(-c2ccccc2)cc(-c2ccccc2)sc1=O,train,5,0,1,537321
pos,POS-C009042,CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1,train,5,0,1,524620
pos,POS-C009043,CCOC(=O)c1c(-c2cccs2)csc1N,train,13,0,1,11934
pos,POS-C009044,CCOC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C,train,5,0,1,210159
pos,POS-C009046,CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C,train,5,0,1,545375
pos,POS-C009047,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)N3CCN(c4ccccc4)CC3)CC2)c1C,train,8,0,1,553247
pos,POS-C009048,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(C(C)C(=O)NCc3ccc4c(c3)OCO4)CC2)c1C,train,8,0,1,388529
pos,POS-C009049,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)N3CCN(C4CCCCC4)CC3)CC2)c1C,train,8,0,1,396864
pos,POS-C009050,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCC3CCCO3)CC2)c1C,train,8,0,1,346505
pos,POS-C009051,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccccc3Cl)CC2)c1C,train,8,0,1,549635
pos,POS-C009052,CCOC(=O)c1c(C)[nH]c(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1C,train,8,0,1,543526
pos,POS-C009053,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCn3c2nc2ccccc23)CC1,train,8,0,1,369777
pos,POS-C009055,CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCc2c[nH]c3ccc(OC)cc23)c1C,train,8,0,1,358869
pos,POS-C009056,CCOC(=O)c1c(C)c(C(=O)NC(C)c2ccccc2)c(C)n1CC,train,13,0,1,296586
pos,POS-C009058,CCOC(=O)c1c(C)n(CCO)c2c1cc(OC)c1ccccc12,train,5,0,1,257682
pos,POS-C009059,CCOC(=O)c1c(C)nc(-c2ccccc2)nc1NC(=O)C(C)C,train,8,0,1,221236
pos,POS-C009060,CCOC(=O)c1c(C)nc2cc(C(=O)N3CCOCC3)nn2c1C,train,8,0,1,144185
pos,POS-C009061,CCOC(=O)c1c(C)nc2n(CCN(CC)CC)c3ccccc3n12,train,14,0,1,269093
pos,POS-C009062,CCOC(=O)c1c(C)nc2sc3c(=O)nn[nH]c3c2c1-c1ccc(Cl)cc1,train,1,0,1,198887
pos,POS-C009065,CCOC(=O)c1c(C)oc2ncnc(N3CCN(c4ccccn4)CC3)c12,train,8,0,1,257387
pos,POS-C009066,CCOC(=O)c1c(C2CCCCC2)csc1N,train,5,0,1,50727
pos,POS-C009067,CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(N2C(=O)CCC2=O)c1,train,5,0,1,490364
pos,POS-C009068,CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12,train,13,0,1,338939
pos,POS-C009069,CCOC(=O)c1c(CSc2ccccn2)n(C)c2cc(Br)c(O)cc12,train,5,0,1,205517
pos,POS-C009070,CCOC(=O)c1c(N)[nH]c2cc(-c3c(C)noc3C)c(OC)cc12,train,10,0,2,176335
pos,POS-C009071,CCOC(=O)c1c(N)c(C(=O)c2ccc(Cl)cc2)n2ccccc12,train,7,0,1,201385
pos,POS-C009072,CCOC(=O)c1c(N)sc2c1CCN(C(=O)OCC)C2,train,5,0,1,49063
pos,POS-C009073,CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,train,16,0,1,524405
pos,POS-C009074,CCOC(=O)c1c(N2C(=O)C3C4C=CC(C4)C3C2=O)sc2c1CCC(C)C2,train,5,0,1,316653
pos,POS-C009075,CCOC(=O)c1c(N2C(=O)C3CC(C)=C(C)CC3C2=O)sc(C)c1C,train,5,0,1,263506
pos,POS-C009077,CCOC(=O)c1c(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)sc(C)c1C,train,5,0,1,284101
pos,POS-C009079,CCOC(=O)c1c(NC(=O)C2CC2)sc2c1CCC(CC)C2,train,5,0,1,191876
pos,POS-C009080,CCOC(=O)c1c(NC(=O)C2CC2c2ccc(C(C)(C)C)cc2)sc(C(N)=O)c1C,train,8,0,1,357697
pos,POS-C009082,CCOC(=O)c1c(NC(=O)C2CCCO2)sc2c1CCC2,train,7,0,1,104928
pos,POS-C009083,CCOC(=O)c1c(NC(=O)CC2Nc3cccc4cccc(c34)NC2=O)sc(C)c1C,train,5,0,1,352505
pos,POS-C009084,CCOC(=O)c1c(NC(=O)CCC2CCCC2)sc(C(C)=O)c1C,train,8,0,1,234358
pos,POS-C009085,CCOC(=O)c1c(NC(=O)CN(CC)CC)sc2c1CCCC2=O,train,8,0,1,193014
pos,POS-C009088,CCOC(=O)c1c(NC(=O)CN2CCc3ccccc32)sc2c1CCN(C(=O)OCC)C2,train,8,0,1,356967
pos,POS-C009089,CCOC(=O)c1c(NC(=O)CSc2nccn2C)sc2c1CCCCC2,train,5,0,1,228622
pos,POS-C009090,CCOC(=O)c1c(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)sc2c1CCCC2,train,2,0,1,366699
pos,POS-C009091,CCOC(=O)c1c(NC(=O)CSc2nnc3c4ccccc4n(CC)c3n2)sc2c1CCC2,train,5,0,1,492160
pos,POS-C009093,CCOC(=O)c1c(NC(=O)Cn2nc(C(F)(F)F)cc2C)sc2c1CCC(C)C2,train,8,0,1,258232
pos,POS-C009094,CCOC(=O)c1c(NC(=O)Cn2nc(C)cc2C)sc(C)c1C,train,5,0,1,145862
pos,POS-C009096,CCOC(=O)c1c(NC(=O)Nc2ccccc2C)sc(C)c1C,train,5,0,1,180250
pos,POS-C009097,CCOC(=O)c1c(NC(=O)c2c(C)cnn2C)sc2ccccc12,train,5,0,1,168022
pos,POS-C009098,CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc2c1CC(C)(C)OC2,train,4,0,1,342796
pos,POS-C009099,CCOC(=O)c1c(NC(=O)c2cccc(C)c2)sc2c1CCCC2,train,5,0,1,257608
pos,POS-C009100,CCOC(=O)c1c(NC(=O)c2cccnc2)sc(C)c1CC,train,8,0,1,135059
pos,POS-C009101,CCOC(=O)c1c(NC(=O)c2cccs2)sc(C(N)=O)c1C,train,7,0,1,61794
pos,POS-C009102,CCOC(=O)c1c(NC(=O)c2ccn(CC)n2)sc2c1CCCC2,train,5,0,1,183857
pos,POS-C009105,CCOC(=O)c1c(NC(=O)c2ccoc2C)sc2c1CCCCC2,train,5,0,1,223085
pos,POS-C009107,CCOC(=O)c1c(NC(=S)N(C)CC)sc2c1C(C)CCC2,train,8,0,1,152418
pos,POS-C009108,CCOC(=O)c1c(NC(=S)N2CCN(C)CC2)sc(C)c1C,train,5,0,1,515030
pos,POS-C009109,CCOC(=O)c1c(NC(=S)N2CCOCC2)sc2c1C(C)CCC2,train,8,0,1,192836
pos,POS-C009110,CCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CC(C)(CC)OC2,train,5,0,1,321749
pos,POS-C009111,CCOC(=O)c1c(NC(=S)Nc2ccccc2)sc(C)c1C,train,8,0,1,134853
pos,POS-C009112,CCOC(=O)c1c(NC(C)=O)sc(C(C)=O)c1-c1ccccc1,train,5,0,1,169708
pos,POS-C009113,CCOC(=O)c1c(NCc2ccc(C)cc2)c2ccc(Cl)cc2[nH]c1=O,train,5,0,1,279190
pos,POS-C009114,CCOC(=O)c1c(Nc2ccccc2Cl)oc(/C=C2\C=Nc3ncccc32)c1O,train,8,0,1,303285
pos,POS-C009115,CCOC(=O)c1c(O)cc(=O)n(-c2ccc(OC)cc2)c1C,train,8,0,1,132949
pos,POS-C009118,CCOC(=O)c1c(S(=O)(=O)N2CCOCC2)n[nH]c1C,train,10,0,2,448366
pos,POS-C009119,CCOC(=O)c1c(SC)[nH]n2c(=O)c3c(nc12)CCCC3,train,10,0,2,69161
pos,POS-C009120,CCOC(=O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2,train,5,0,1,239033
pos,POS-C009121,CCOC(=O)c1c2ccc(OCC(N)=O)cc2n2ccccc12,train,5,0,1,466817
pos,POS-C009122,CCOC(=O)c1c[nH]c2c(F)c(F)c(F)cc2c1=O,train,8,0,1,34643
pos,POS-C009124,CCOC(=O)c1c[nH]c2c(ccc3cccnc32)c1=O,train,8,0,1,84006
pos,POS-C009125,CCOC(=O)c1c[nH]c2c(cnn2Cc2ccc(OC)cc2)c1=O,train,5,0,1,168187
pos,POS-C009126,CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O,train,10,0,2,512484
pos,POS-C009127,CCOC(=O)c1cc(-c2c(OC)cc(OC)cc2OC)no1,train,9,0,1,97953
pos,POS-C009128,CCOC(=O)c1cc(-c2cc(Cl)ccc2C(=O)O)n(C)c1C,train,13,0,2,125966
pos,POS-C009130,CCOC(=O)c1cc(-c2ccc(Oc3ccc(F)cc3)o2)on1,train,5,0,1,117472
pos,POS-C009131,CCOC(=O)c1cc(-c2ccccc2)sc1/N=C/N(C)C,train,6,0,1,134811
pos,POS-C009132,CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1,train,8,0,1,485781
pos,POS-C009134,CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C,train,5,0,1,547387
pos,POS-C009135,CCOC(=O)c1cc(C(=O)NCC2(CN(C)C)CCCC2)on1,train,8,0,1,153588
pos,POS-C009138,CCOC(=O)c1cc(C(C)C)sc1NC(=O)C1CCCCC1,train,9,0,1,471344
pos,POS-C009139,CCOC(=O)c1cc(CC)sc1NC(=O)C1CC(=O)N(c2ccc(OC)cc2)C1,train,8,0,1,318032
pos,POS-C009140,CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1,train,16,0,2,464534
pos,POS-C009141,CCOC(=O)c1cc(CC)sc1NC(=O)CCNC(C)(C)C,train,8,0,1,154133
pos,POS-C009142,CCOC(=O)c1cc(CC)sc1NC(=O)CCNC1CCCCC1,train,8,0,1,236817
pos,POS-C009143,CCOC(=O)c1cc(NC(=O)C(C)c2ccc(CC(C)C)cc2)ccc1O,train,5,0,1,342731
pos,POS-C009144,CCOC(=O)c1cc(NC(=O)Nc2cccc(OC)c2)c(C)nc1C,train,8,0,1,221666
pos,POS-C009145,CCOC(=O)c1cc(Oc2ccccc2)c2ccccn2c1=O,train,5,0,1,527649
pos,POS-C009146,CCOC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)N2CCc3ccccc32)cn1C,train,4,0,1,320304
pos,POS-C009147,CCOC(=O)c1cc(S(=O)(=O)N2CCn3cnnc3C2)ccc1C,train,8,0,1,101077
pos,POS-C009148,CCOC(=O)c1cc2c(=O)c3cc(C(C)C)ccc3oc2nc1C,train,8,0,1,250858
pos,POS-C009149,CCOC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O,train,13,0,2,208273
pos,POS-C009150,CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1,train,16,0,2,458840
pos,POS-C009151,CCOC(=O)c1cc2cc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)ccc2s1,train,5,0,1,332392
pos,POS-C009152,CCOC(=O)c1cc2cc(S(=O)(=O)N3CCC(OCc4ccncc4)C3)ccc2s1,train,4,0,1,313360
pos,POS-C009153,CCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc(C)cc1,train,5,0,1,208344
pos,POS-C009154,CCOC(=O)c1cc2ccccc2nc1COc1ccccc1C,train,8,0,1,280931
pos,POS-C009155,CCOC(=O)c1cc2ccccc2nc1CSc1ccccc1,train,8,0,1,244181
pos,POS-C009158,CCOC(=O)c1ccc(-c2ccc(/C=N/NC(=O)CC#N)o2)cc1,train,5,0,1,522436
pos,POS-C009160,CCOC(=O)c1ccc(-c2ccc(CNc3nn[nH]n3)o2)cc1,train,5,0,1,513044
pos,POS-C009161,CCOC(=O)c1ccc(-c2ncc(C(=O)OCC)s2)nc1,train,8,0,1,61732
pos,POS-C009162,CCOC(=O)c1ccc(-n2cc(Cc3cnc(OCC)nc3)c(=O)nc2SCc2ccc(F)cc2)cc1,train,8,0,1,391389
pos,POS-C009163,CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1,train,24,0,1,311877
pos,POS-C009164,CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1,train,5,0,1,88936
pos,POS-C009165,CCOC(=O)c1ccc(CN(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)o1,train,8,0,1,408956
pos,POS-C009166,CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1,train,5,0,1,483667
pos,POS-C009168,CCOC(=O)c1ccc(COc2ccc3c(C)cc(=O)oc3c2)cc1,train,8,0,1,278847
pos,POS-C009169,CCOC(=O)c1ccc(CP(=O)(OCC)OCC)cc1,train,8,0,1,77652
pos,POS-C009170,CCOC(=O)c1ccc(Cl)c(NC(=O)CCC2CCCC2)c1,train,5,0,1,186018
pos,POS-C009171,CCOC(=O)c1ccc(N(C(=O)c2ccccc2)c2ccccc2)cc1,train,8,0,1,330890
pos,POS-C009172,CCOC(=O)c1ccc(N(C)c2csc(-c3ccccc3)n2)cc1,train,8,0,1,246115
pos,POS-C009173,CCOC(=O)c1ccc(N)cc1,train,13,0,1,440394
pos,POS-C009174,CCOC(=O)c1ccc(N2CCCN(C(=O)C(C)C(CC)CC)CC2)nc1,train,8,0,1,327055
pos,POS-C009175,CCOC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccco2)c1,train,8,0,1,550356
pos,POS-C009176,CCOC(=O)c1ccc(NC(=O)/C=C(C)\C=C\C=C(C)\C=C\C2=C(C)CCCC2(C)C)cc1,train,5,0,1,403872
pos,POS-C009179,CCOC(=O)c1ccc(NC(=O)C2CCC(C(=O)O)C2)cc1,train,5,0,1,140987
pos,POS-C009180,CCOC(=O)c1ccc(NC(=O)CCC2CCCCC2)cc1,train,8,0,1,477009
pos,POS-C009181,CCOC(=O)c1ccc(NC(=O)CCc2ccc(CC)o2)cc1,train,5,0,1,223024
pos,POS-C009182,CCOC(=O)c1ccc(NC(=O)CSc2cc(N3CCC(C(=O)NC4CC4)CC3)ncn2)cc1,train,8,0,1,369747
pos,POS-C009184,CCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1,train,5,0,1,283338
pos,POS-C009186,CCOC(=O)c1ccc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc1,train,5,0,1,332971
pos,POS-C009187,CCOC(=O)c1ccc(NC(=S)N2CCC(O)CC2)cc1,train,8,0,1,459567
pos,POS-C009189,CCOC(=O)c1ccc(NC(=S)NCCN2CCOCC2)cc1,train,8,0,1,150961
pos,POS-C009190,CCOC(=O)c1ccc(NC(=S)NCc2ccc(F)cc2)cc1,train,5,0,1,523061
pos,POS-C009192,CCOC(=O)c1ccc(NS(=O)(=O)c2c[nH]c3ncccc23)cc1,train,8,0,1,124488
pos,POS-C009193,CCOC(=O)c1ccc(Nc2nc(C)cc(N)n2)cc1,train,8,0,1,510177
pos,POS-C009194,CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1,train,16,0,1,150985
pos,POS-C009195,CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1,train,8,0,1,323006
pos,POS-C009197,CCOC(=O)c1ccc(Oc2ccc3c(c2)OCO3)c(N)c1,train,8,0,1,125300
pos,POS-C009198,CCOC(=O)c1ccc(Oc2nc(OC)nc(N(C)C)n2)cc1,train,8,0,1,101029
pos,POS-C009199,CCOC(=O)c1ccc2c(c1)nc(N)n2C1CCC(O[Si](C)(C)C(C)(C)C)CC1,train,5,0,1,546602
pos,POS-C009200,CCOC(=O)c1cccc(N)c1,train,5,0,1,440417
pos,POS-C009201,CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1,train,8,0,1,553848
pos,POS-C009203,CCOC(=O)c1cccc(NC(=O)CNC(=O)C2CCCCC2)c1,train,5,0,1,231308
pos,POS-C009205,CCOC(=O)c1cccc(NC(=O)Cn2c(=O)c(CCC(=O)NC)nc3ccccc32)c1,train,5,0,1,353962
pos,POS-C009206,CCOC(=O)c1cccc(NC(=O)c2cc(C)nn2-c2ccccc2)c1,train,8,0,1,280325
pos,POS-C009210,CCOC(=O)c1cccc(Nc2cc(C)nc3ccc(C)cc23)c1,train,8,0,1,282474
pos,POS-C009211,CCOC(=O)c1cccc(Nc2cc(OC)cc3ccccc23)c1,train,8,0,1,280831
pos,POS-C009212,CCOC(=O)c1cccc(Oc2ncnc3sc(C)c(C)c23)c1,train,5,0,1,466636
pos,POS-C009213,CCOC(=O)c1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1,train,8,0,1,487292
pos,POS-C009216,CCOC(=O)c1ccccc1NC(=O)CC1NCCNC1=O,train,5,0,1,103329
pos,POS-C009218,CCOC(=O)c1ccccc1NC(=O)CCCOc1ccccc1C,train,8,0,1,291416
pos,POS-C009219,CCOC(=O)c1ccccc1NC(=O)CCCn1nc(-c2ccc(F)cc2)ccc1=O,train,5,0,1,350799
pos,POS-C009221,CCOC(=O)c1ccccc1NC(=O)CSc1nc(=O)n(CCN2CCOCC2)c2c1CCC2,train,5,0,1,370398
pos,POS-C009222,CCOC(=O)c1ccccc1NC(=O)CSc1nnc2c3cc(-c4ccc(C)cc4)nn3ccn12,train,8,0,1,374726
pos,POS-C009223,CCOC(=O)c1ccccc1NC(=O)Cn1c(=O)n(Cc2ccc(F)cc2)c(=O)c2ncccc21,train,8,0,1,374027
pos,POS-C009225,CCOC(=O)c1ccccc1NC(=O)NCC(c1cccnc1)c1cn(C)c2ccccc12,train,8,0,1,385473
pos,POS-C009226,CCOC(=O)c1ccccc1NC(=O)c1ccc2c(c1)OCO2,train,5,0,1,466331
pos,POS-C009227,CCOC(=O)c1ccccc1NS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,train,5,0,1,313355
pos,POS-C009228,CCOC(=O)c1cccn2c(I)cnc12,train,16,0,1,9144
pos,POS-C009229,CCOC(=O)c1cccnc1N1CCC(C(=O)N2CCCC2)CC1,train,8,0,1,233237
pos,POS-C009231,CCOC(=O)c1cn(-c2ccc(Cl)cc2)nc1-c1ccccc1,train,8,0,1,527439
pos,POS-C009232,CCOC(=O)c1cn(CC)c2cc(-n3cc(C4CC4)nn3)c(F)cc2c1=O,train,5,0,1,248898
pos,POS-C009233,CCOC(=O)c1cn(CC)nc1S(=O)(=O)N1CCOCC1,train,8,0,1,506291
pos,POS-C009234,CCOC(=O)c1cn(CC2CCOCC2)c2cc(Cl)cc(Cl)c2c1=O,train,13,0,2,212349
pos,POS-C009235,CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1,train,10,0,1,465294
pos,POS-C009236,CCOC(=O)c1cn(Cc2ccc(Br)cc2)nn1,train,5,0,1,23365
pos,POS-C009238,CCOC(=O)c1cn(Cc2ccccc2)c2ccccc2c1=O,train,7,0,1,244261
pos,POS-C009241,CCOC(=O)c1cn2cc(-c3ccc(F)cc3)[nH]c(=O)c2n1,train,8,0,1,83749
pos,POS-C009243,CCOC(=O)c1cn2cc(I)ccc2n1,train,5,0,1,9171
pos,POS-C009246,CCOC(=O)c1cnc(N2CCN(Cc3ccccc3)CC2)nc1N,train,8,0,1,229374
pos,POS-C009247,CCOC(=O)c1cnc(NC2(c3ccccc3)CC2)nc1,train,8,0,1,130863
pos,POS-C009248,CCOC(=O)c1cnc(Nc2ccc(OCC)cc2)nc1N,train,8,0,1,100698
pos,POS-C009249,CCOC(=O)c1cnc(SC)nc1N1CC(=O)N(C(=O)OC(C)(C)C)CC12CCCCC2,train,16,0,1,346167
pos,POS-C009250,CCOC(=O)c1cnc(SC)nc1NCC(=O)c1ccccc1,train,8,0,1,131132
pos,POS-C009251,CCOC(=O)c1cnc(SC)nc1NCc1ccc(OC)c(Cl)c1,train,8,0,1,133371
pos,POS-C009253,CCOC(=O)c1cnc(SC)nc1Nc1ccccc1C,train,8,0,1,96379
pos,POS-C009254,CCOC(=O)c1cnc(SC)nc1SCC(=O)Nc1onc(C)c1C,train,5,0,1,101095
pos,POS-C009256,CCOC(=O)c1cnc(SC)nc1Sc1nc2ccccc2o1,train,8,0,1,86126
pos,POS-C009257,CCOC(=O)c1cnc(SC)nc1Sc1nnc(C)s1,train,5,0,1,13679
pos,POS-C009258,CCOC(=O)c1cnc(SCC(=O)c2ccc(OC)cc2)nc1N,train,8,0,1,131425
pos,POS-C009259,CCOC(=O)c1cnc(SCC(=O)c2cccs2)nc1N,train,8,0,1,40495
pos,POS-C009261,CCOC(=O)c1cnc(SCc2ccc(C)cc2)nc1N,train,8,0,1,96470
pos,POS-C009262,CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1NCc1ccco1,train,8,0,1,201664
pos,POS-C009264,CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1N1CCN(Cc2ccccc2)CC1,train,8,0,1,366946
pos,POS-C009265,CCOC(=O)c1cnc2c(Cl)cccc2c1NCc1ccccc1,train,8,0,1,242782
pos,POS-C009266,CCOC(=O)c1cnc2c(ccc3ccccc32)c1NCCOC,train,8,0,1,252801
pos,POS-C009267,CCOC(=O)c1cnc2cc(-c3ccc(C(C)(C)C)cc3)nn2c1C,train,8,0,1,289496
pos,POS-C009268,CCOC(=O)c1cnc2cc(Cl)ccc2c1OCc1ccccc1,train,8,0,1,241088
pos,POS-C009269,CCOC(=O)c1cnc2cc(Cl)ccc2c1Sc1nnc(-c2ccncc2)n1C,train,5,0,1,275190
pos,POS-C009271,CCOC(=O)c1cnc2ccc(C)cc2c1N1CCOCC1,train,8,0,1,179963
pos,POS-C009274,CCOC(=O)c1cnc2ccc(OC)nc2c1Br,train,5,0,1,448984
pos,POS-C009275,CCOC(=O)c1cnc2ccc(OCC)cc2c1NC1CCCCC1,train,8,0,1,296622
pos,POS-C009277,CCOC(=O)c1cnc2ccccc2c1NCCc1ccccc1,train,7,0,1,282383
pos,POS-C009278,CCOC(=O)c1cnc2nc(-c3ccccc3)nn2c1-c1ccccc1,train,5,0,1,275733
pos,POS-C009280,CCOC(=O)c1cnc2sc3cc(OC)ccc3n2c1=O,train,4,0,1,509089
pos,POS-C009281,CCOC(=O)c1cncn1[C@H](C)c1ccccc1,train,26,0,1,66384
pos,POS-C009282,CCOC(=O)c1cnn(-c2cc(Nc3ccccc3)ncn2)c1C,train,5,0,1,168999
pos,POS-C009283,CCOC(=O)c1cnn(-c2cc(Oc3ccc(NC(C)=O)cc3)nc(SC)n2)c1C(F)(F)F,train,8,0,1,277554
pos,POS-C009284,CCOC(=O)c1cnn(-c2ccc(-c3ccccc3)nn2)c1N,train,5,0,1,461936
pos,POS-C009285,CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F,train,4,0,1,116278
pos,POS-C009287,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1,train,8,0,1,361645
pos,POS-C009288,CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccco1,train,8,0,1,522446
pos,POS-C009289,CCOC(=O)c1cnn(-c2nc(OC)cc(OC)n2)c1C(F)(F)F,train,5,0,1,40024
pos,POS-C009290,CCOC(=O)c1cnn(-c2nc(OCC)cc(OCC)n2)c1C,train,16,0,2,106817
pos,POS-C009292,CCOC(=O)c1cnn(-c2nnc(C)c3c(C)n(-c4ccccc4F)nc23)c1N,train,5,0,1,245834
pos,POS-C009293,CCOC(=O)c1cnn2c1N(S(=O)(=O)c1cccc(C)c1)CC2,train,5,0,1,458371
pos,POS-C009294,CCOC(=O)c1cnn2ccc(NC(=O)C3CC=CCC3)cc12,train,10,0,2,175536
pos,POS-C009295,CCOC(=O)c1cnn2ccc(NC(=O)c3c(F)cccc3F)cc12,train,5,0,1,157662
pos,POS-C009297,CCOC(=O)c1cnn2ccc(NC(=O)c3ccccc3Cl)cc12,train,8,0,1,158824
pos,POS-C009298,CCOC(=O)c1cs/c(=N\N=C\c2ccc(OC)c(OC)c2)n1C,train,5,0,1,139375
pos,POS-C009299,CCOC(=O)c1csc(-c2ccccc2Br)n1,train,8,0,1,21488
pos,POS-C009302,CCOC(=O)c1csc(Nc2ccc(Cl)cc2)n1,train,5,0,1,22318
pos,POS-C009303,CCOC(=O)c1nc(-c2ccccc2)oc1CN(C)[C@@H]1CCC[C@H]1O,train,8,0,1,264323
pos,POS-C009304,CCOC(=O)c1nc(Br)n(C(C)C)c1C(O)c1ccc(Cl)cc1,train,5,0,1,133049
pos,POS-C009309,CCOC(=O)c1nc(N2CCC(Cc3ccccc3)CC2)c2ccccc2n1,train,8,0,1,354740
pos,POS-C009310,CCOC(=O)c1nc(N2CCN(C3CCCCC3)CC2)c2ccccc2n1,train,8,0,1,324212
pos,POS-C009312,CCOC(=O)c1nc(N2CCc3ccccc32)c2ccccc2n1,train,8,0,1,533056
pos,POS-C009313,CCOC(=O)c1nc(NC(C)c2ccccc2)c2ccccc2n1,train,8,0,1,249322
pos,POS-C009314,CCOC(=O)c1nc(NC2CCCCCC2)c2ccccc2n1,train,8,0,1,227582
pos,POS-C009316,CCOC(=O)c1nc(NCCc2ccc(OCC)c(OCC)c2)c2ccccc2n1,train,8,0,1,356891
pos,POS-C009317,CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2ccccc2n1,train,7,0,1,533106
pos,POS-C009318,CCOC(=O)c1nc(Nc2ccc(F)c(Cl)c2)c2ccccc2n1,train,8,0,1,157269
pos,POS-C009319,CCOC(=O)c1nc2c(=O)[nH]c3ccc(C)cc3n2c1C,train,5,0,1,90740
pos,POS-C009320,CCOC(=O)c1nc2c(C#N)cccn2c1I,train,8,0,1,504889
pos,POS-C009321,CCOC(=O)c1nc2c(s1)CN(C(=O)OC(C)(C)C)CC2,train,8,0,1,75535
pos,POS-C009322,CCOC(=O)c1nc2cc(C)c(C)cc2nc1N1CCN(c2ccccn2)CC1,train,8,0,1,340008
pos,POS-C009323,CCOC(=O)c1nc2cc(C)ccn2c1I,train,8,0,1,11573
pos,POS-C009326,CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,train,10,0,2,453080
pos,POS-C009330,CCOC(=O)c1ncn2nc(NCC3CCCO3)sc12,train,8,0,1,29796
pos,POS-C009331,CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1N1CCN(c2ccccc2OC)CC1,train,5,0,1,379026
pos,POS-C009332,CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(=O)C1CCCC1,train,8,0,1,289917
pos,POS-C009333,CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1OCC(=O)NCc1ccccc1OC,train,8,0,1,366556
pos,POS-C009334,CCOC(=O)c1nn(-c2ccc(Cl)cc2Cl)c(N)c1C#N,train,5,0,1,35806
pos,POS-C009335,CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)N1CCN(c2ccccc2)CC1,train,8,0,1,376574
pos,POS-C009336,CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCC(=O)Nc1ccc(OC)cc1OC,train,5,0,1,350823
pos,POS-C009337,CCOC(=O)c1nn(-c2ccc(F)cc2)c(=O)cc1OCc1cccc(C(F)(F)F)c1,train,8,0,1,303450
pos,POS-C009338,CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O,train,13,0,2,456418
pos,POS-C009339,CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OC,train,5,0,1,58590
pos,POS-C009340,CCOC(=O)c1nn(-c2cccc(Br)c2)c(=O)cc1OCC(=O)NCc1ccccc1,train,5,0,1,331007
pos,POS-C009341,CCOC(=O)c1nn(-c2cccc(OC)c2)c(-c2ccccc2)c1C(=O)c1ccccc1,train,8,0,1,383646
pos,POS-C009342,CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1C(C)=O,train,5,0,1,517859
pos,POS-C009343,CCOC(=O)c1nn(-c2cccc(OC)c2)c2nnc(Cc3cccs3)c(=O)n12,train,5,0,1,244156
pos,POS-C009344,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1NCCc1c[nH]c2ccccc12,train,8,0,1,351230
pos,POS-C009346,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(Cl)c(Cl)c1,train,10,0,2,329831
pos,POS-C009347,CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCc1cc(C)ccc1C,train,5,0,1,547091
pos,POS-C009348,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCC(=O)Nc1cc(C)ccc1OC,train,8,0,1,491762
pos,POS-C009350,CCOC(=O)c1nn(-c2ccccc2F)c2nc(Nc3ccccc3)cc(=O)n12,train,8,0,1,275382
pos,POS-C009351,CCOC(=O)c1nn(C)c2c1CN(C(=O)OC(C)(C)C)CC2,train,5,0,1,112589
pos,POS-C009352,CCOC(=O)c1nnn2c1nc(N1CCCCC1)c1ccccc12,train,5,0,1,177407
pos,POS-C009353,CCOC(=O)c1nnn2c1nc(SCC(N)=O)c1ccccc12,train,5,0,1,59798
pos,POS-C009354,CCOC(=O)c1nnn2c1nc(Sc1nc3ccccc3[nH]1)c1ccccc12,train,5,0,1,239644
pos,POS-C009355,CCOC(=O)c1oc2cc(NC(=O)c3ccccc3OC)ccc2c1C,train,8,0,1,538185
pos,POS-C009356,CCOC(=O)c1oc2ccc(NC(=O)c3ccco3)cc2c1C,train,5,0,1,466336
pos,POS-C009357,CCOC(=O)c1oc2cccc(OCC(O)CN3CCCCC3)c2c1C,train,8,0,1,484697
pos,POS-C009358,CCOC(=O)c1oc2ccccc2c1NC(=O)C1CCCC1,train,5,0,1,468900
pos,POS-C009360,CCOC(=O)c1oc2ccccc2c1NC(=O)c1cc(C)n(C)n1,train,13,0,2,168107
pos,POS-C009363,CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C,train,10,0,2,217595
pos,POS-C009364,CCOC(=O)c1sc(=Nc2ccc(OC)cc2)n(CCO)c1C,train,15,0,2,142939
pos,POS-C009367,CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12,train,8,0,1,482886
pos,POS-C009368,CCOC(=O)c1sc(C)c2c(=O)n(CCc3ccccc3)nnc12,train,8,0,1,168002
pos,POS-C009369,CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)c(C)nc12,train,8,0,1,210566
pos,POS-C009370,CCOC(=O)c1sc(C)c2c(=O)n(Cc3ccccc3)cnc12,train,5,0,1,466685
pos,POS-C009374,CCOC(=O)c1sc(NC(=O)C2CCCO2)c(C(N)=O)c1C,train,8,0,1,71920
pos,POS-C009375,CCOC(=O)c1sc(NC(=O)CCCC(=O)O)nc1C,train,8,0,1,29658
pos,POS-C009377,CCOC(=O)c1sc(NC(=O)CSc2ccccc2)cc1C,train,5,0,1,132707
pos,POS-C009378,CCOC(=O)c1sc(NC(=O)CSc2nnnn2C)nc1C,train,5,0,1,16129
pos,POS-C009379,CCOC(=O)c1sc(NC(=O)Cc2ccc(C)c(C)c2)cc1C,train,7,0,1,222786
pos,POS-C009380,CCOC(=O)c1sc(NC(=O)NCC2CC2)nc1C,train,8,0,1,506063
pos,POS-C009381,CCOC(=O)c1sc(NC(=O)[C@H](C(C)C)n2c(=O)[nH]c3ccccc3c2=O)nc1C,train,8,0,1,287942
pos,POS-C009382,CCOC(=O)c1sc(NC(=O)c2c(OC)cccc2OC)cc1C,train,6,0,1,178177
pos,POS-C009383,CCOC(=O)c1sc(NC(=O)c2ccc(N(C)C)cc2)nc1C,train,16,0,1,138780
pos,POS-C009387,CCOC(=O)c1sc2nc(CN(C)C)nc(N(C)CCCN3CCN(C)CC3)c2c1C,train,8,0,1,347168
pos,POS-C009389,CCOC(=O)c1sc2nc(CN3CCc4cc(OC)c(OC)cc4C3C)[nH]c(=O)c2c1C,train,8,0,1,356996
pos,POS-C009391,CCOC(=O)c1sc2nc(SC)nc(-c3ccccc3)c2c1N,train,5,0,1,124272
pos,POS-C009392,CCOC(=O)c1sc2nc(SC)nc(Nc3ccc(F)cc3)c2c1N,train,5,0,1,123732
pos,POS-C009393,CCOC(=O)c1sc2nc3c(cc2c1NC(=O)CNCC(C)C)COC(C)(C)C3,train,8,0,1,325288
pos,POS-C009394,CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCCCC3,train,5,0,1,99371
pos,POS-C009395,CCOC(=O)c1sc2nccc(N(C)C)c2c1N=CN(C)C,train,16,0,2,106395
pos,POS-C009396,CCOC(=O)c1sc2nccc3c2c1N=CN3c1ccccc1,train,10,0,2,157999
pos,POS-C009397,CCOC(=O)c1sc2ncnc(-n3nc(C)cc3C)c2c1C,train,16,0,2,94118
pos,POS-C009399,CCOC(=O)c1sc2ncnc(Nc3ccc(Cl)cc3)c2c1C,train,8,0,1,119998
pos,POS-C009400,CCOC(=O)c1sc2ncnc(Nc3ccccc3OC)c2c1C,train,5,0,1,168017
pos,POS-C009401,CCOC(=O)c1sc2nnc(SCC(=O)c3cccs3)n2c1C,train,5,0,1,59588
pos,POS-C009403,CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,train,21,0,1,460463
pos,POS-C009405,CCOC(C)C(=O)NC1CCN(c2ccccc2)C1=O,train,5,0,1,105804
pos,POS-C009406,CCOC(C)c1noc(CN2CCN(c3cncc(OC)c3)CC2)n1,train,8,0,1,195033
pos,POS-C009407,CCOC(CC)C(=O)N1CCC2(CC1)CC2C(=O)O,train,5,0,1,78927
pos,POS-C009410,CCOC1(C(=O)N2CC(OC(F)F)C2)CCCC1,train,10,0,1,506254
pos,POS-C009411,CCOC1(C)CCN(C(=O)c2cc(N3CCOCC3)ccn2)CC1,train,8,0,1,236006
pos,POS-C009412,CCOC1CC(CNC(=O)N(C)Cc2cccc(C)c2)(N2CCOCC2)C1,train,8,0,1,327039
pos,POS-C009413,CCOC1CC(NC(=O)c2cccc(NC(=O)c3cccnc3)c2)C12CCCO2,train,8,0,1,339698
pos,POS-C009414,CCOC1CC1C(=O)Nc1ccc(CCC(=O)O)cc1,train,5,0,1,104798
pos,POS-C009415,CCOC1CC2(C1)CC2NC(=O)c1cccc(C(=O)O)c1,train,5,0,1,140936
pos,POS-C009416,CCOC1CC2(CCN(S(=O)(=O)CCc3ccc4c(c3)CCO4)C2)C1,train,5,0,1,270994
pos,POS-C009417,CCOC1CC2(CCN(c3nc(C(C)C)no3)C2)C1,train,5,0,1,78618
pos,POS-C009419,CCOC1CCCN(S(=O)(=O)c2cc(F)ccc2NCCO)C1,train,8,0,1,112128
pos,POS-C009420,CCOC1CCCN(c2ncc(C(=O)O)cc2Cl)C1,train,5,0,1,46525
pos,POS-C009421,CCOC1CCNC(c2ccc(C(=O)OC)cc2)C1,train,8,0,1,109400
pos,POS-C009423,CCOC1COCCC1NC(=O)c1cccn2c(=O)cc(C)nc12,train,16,0,1,183922
pos,POS-C009425,CCOCC(=O)N1CC(n2c(C(C)C)nc3ccccc32)C1,train,8,0,1,470422
pos,POS-C009427,CCOCC(=O)N1CCC(Oc2nccc(C(F)(F)F)n2)CC1,train,8,0,1,71169
pos,POS-C009428,CCOCC(=O)N1CCC(Oc2ncccc2Br)C1,train,5,0,1,452036
pos,POS-C009429,CCOCC(=O)N1CCCC(Cc2nc(-c3ccccc3F)no2)C1,train,8,0,1,224019
pos,POS-C009431,CCOCC(=O)N1CCN(c2cc(=O)[nH]nc2-c2ccccc2)CC1,train,7,0,1,225915
pos,POS-C009432,CCOCC(=O)N1CCN(c2ncnc3c2nnn3CC)CC1,train,5,0,1,77452
pos,POS-C009433,CCOCC(=O)N1C[C@H](OC)C[C@H]1COc1cccnc1,train,8,0,1,110518
pos,POS-C009435,CCOCC(=O)NCCN1CCN(S(C)(=O)=O)CC1,train,8,0,1,19386
pos,POS-C009437,CCOCC(=O)Nc1cc(C)nn1-c1nc(=O)c2c([nH]1)CCC2,train,5,0,1,104026
pos,POS-C009439,CCOCC1CCCN(C(=O)Nc2cnc(C(C)(C)C)nc2)C1,train,8,0,1,197224
pos,POS-C009440,CCOCC1CCCN(C(=O)[C@H]2CCCC(=O)N2)C1,train,5,0,1,79040
pos,POS-C009441,CCOCC1CCCN(C(=O)c2nc(C)c(C)[nH]c2=O)C1,train,8,0,1,112403
pos,POS-C009443,CCOCC1CCN(C(=O)Nc2ccncc2Br)C1,train,8,0,1,452287
pos,POS-C009446,CCOCCCNC(=O)C(Sc1ccccc1)c1ccccc1,train,10,0,1,263345
pos,POS-C009447,CCOCCCNC(=O)C1CCN(c2nnc3c(Cl)cccn23)CC1,train,5,0,1,192174
pos,POS-C009448,CCOCCCNC(=O)N1CC(c2nc(C)no2)C2(CCOCC2)C1,train,8,0,1,197307
pos,POS-C009449,CCOCCCNC(=O)c1nnn(-c2ccc(C(F)(F)F)cc2)n1,train,8,0,1,65882
pos,POS-C009450,CCOCCCNC(=S)NNC(=O)c1nn(C)cc1Cl,train,5,0,1,504701
pos,POS-C009451,CCOCCCNCc1ccc(-c2ccc(Br)cc2)o1,train,5,0,1,141128
pos,POS-C009452,CCOCCCNS(=O)(=O)c1cc(-c2cc(C)[nH]n2)sc1C,train,13,0,2,77015
pos,POS-C009453,CCOCCCNc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cn1,train,16,0,2,259980
pos,POS-C009455,CCOCCN1C(=O)NC2c3cc(C)ccc3OC13CCCOC23,train,5,0,1,231165
pos,POS-C009456,CCOCCN1C2CCC1CC(n1cc(Br)cn1)C2,train,8,0,1,77665
pos,POS-C009457,CCOCCNS(=O)(=O)c1cccc(N(C)CC(=O)NC)n1,train,5,0,1,53159
pos,POS-C009460,CCOCCOc1ccc(C(=O)NCCc2ccccc2)cc1,train,8,0,1,535330
pos,POS-C009461,CCOCCOc1ccc(C(=O)NCc2cccnc2)cc1,train,8,0,1,180051
pos,POS-C009463,CCOCCOc1ccccc1C(=O)Nc1ccccc1OC,train,5,0,1,222970
pos,POS-C009464,CCOCCOc1ccccc1C(N)=O,train,5,0,1,16945
pos,POS-C009466,CCOCCOc1ccccc1NC(=O)Nc1ccccc1,train,5,0,1,179971
pos,POS-C009468,CCOCCSc1nnc(CNC(=O)c2ccc(F)cc2)o1,train,13,0,1,66082
pos,POS-C009469,CCOCCn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)[nH]c(=O)n2C,train,8,0,1,520763
pos,POS-C009470,CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O,train,13,0,1,459957
pos,POS-C009472,CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21,train,11,0,1,400562
pos,POS-C009473,CCOCCn1c(COc2ccc(Cl)cc2)nc2ccccc21,train,8,0,1,212439
pos,POS-C009474,CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21,train,13,0,1,195749
pos,POS-C009475,CCOCCn1cc(-c2cnc3ccccc3n2)nn1,train,8,0,1,509782
pos,POS-C009477,CCOCCn1ccc2c(OCC(=O)c3ccc(OC)cc3)cccc2c1=O,train,8,0,1,336946
pos,POS-C009479,CCOCc1cc(OC)c(-c2ccc(C[C@H](NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,train,5,0,1,552090
pos,POS-C009480,CCOCc1ccc(CNC(=O)CNC2CCNC23CCC3)cc1,train,8,0,1,271816
pos,POS-C009481,CCOCc1ccccc1CNc1ccc2nc(C)nn2n1,train,5,0,1,139832
pos,POS-C009482,CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,train,8,0,1,187809
pos,POS-C009483,CCOCc1nnc(N2CCC(C3CCOC3)C2)n1CC(C)C,train,5,0,1,197741
pos,POS-C009485,CCOCc1nnc(NC(=O)Cc2ccc(OC)c(OC)c2)s1,train,5,0,1,103468
pos,POS-C009486,CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1,train,5,0,1,478616
pos,POS-C009487,CCOCc1nnc(NS(=O)(=O)c2ccc(Cl)cc2)s1,train,5,0,1,12570
pos,POS-C009491,CCOP(=O)(Cc1csc(N)n1)OCC,train,8,0,1,501879
pos,POS-C009492,CCOP(=O)(O)OCC,train,5,0,1,424620
pos,POS-C009493,CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC,train,6,0,1,373206
pos,POS-C009494,CCOP(=O)(OCC)C(C)C(=O)c1ccccc1,train,8,0,1,50837
pos,POS-C009495,CCO[C@@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,train,4,0,1,294180
pos,POS-C009496,CCO[C@@H](Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O,train,5,0,1,379729
pos,POS-C009497,CCO[C@@H]1CCCC[C@H]1NC(=O)c1ncc(C)cc1C,train,8,0,1,520945
pos,POS-C009498,CCO[C@@H]1CN(C(=O)c2coc(C(C)(C)C)n2)C[C@H]1CN,train,8,0,1,114340
pos,POS-C009499,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,5,0,1,371762
pos,POS-C009500,CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1,train,5,0,1,379831
pos,POS-C009502,CCO[C@H]1CCN[C@H](c2ccc(C(=O)OC)cc2)C1,train,8,0,1,109416
pos,POS-C009503,CCO[C@H]1CN(C2CCC(O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1,train,14,0,1,403203
pos,POS-C009504,CCOc1c(Br)ccc2c1sc1nc[nH]c(=O)c12,train,10,0,2,450896
pos,POS-C009505,CCOc1c(C(=O)OC)sc2ccc(NC(=O)c3[nH]nc4c3CCc3ccccc3-4)cc12,train,5,0,1,363106
pos,POS-C009507,CCOc1c(CNCC2CCCO2)cc(Br)cc1OC,train,16,0,1,109862
pos,POS-C009508,CCOc1c(CNCc2ccco2)cc(Br)cc1OC,train,8,0,1,98135
pos,POS-C009509,CCOc1c(Cl)cc(C(=O)NCC(c2ccco2)N2CCOCC2)cc1Cl,train,8,0,1,257951
pos,POS-C009510,CCOc1c(Cl)cc(C(=O)Nc2nnc(C(C)C)s2)cc1Cl,train,8,0,1,62823
pos,POS-C009513,CCOc1c(Cl)cc(Cl)cc1CNCc1cccnc1,train,8,0,1,513266
pos,POS-C009515,CCOc1c(Cl)cccc1CC(=O)NC1CCc2nnn(C)c2C1,train,5,0,1,525274
pos,POS-C009516,CCOc1c(F)cccc1C(=O)N1CCC(CN2CCN(C)CC2)CC1,train,8,0,1,300714
pos,POS-C009518,CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)NS(=O)(=O)c3ccccc3)cc1)C2,train,5,0,1,405532
pos,POS-C009520,CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC)cc1C)C2=O,train,8,0,1,410481
pos,POS-C009522,CCOc1cc(-c2nn3cnnc3s2)cc(OCC)c1OCC,train,5,0,1,100988
pos,POS-C009523,CCOc1cc(-c2nnc(-c3ccco3)o2)cc(OCC)c1OCC,train,8,0,1,218034
pos,POS-C009525,CCOc1cc(/C=N/NC(=O)c2ccc(Br)cc2)ccc1OC(=O)c1cccs1,train,5,0,1,303880
pos,POS-C009527,CCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OCc1ccccc1,train,5,0,1,351032
pos,POS-C009528,CCOc1cc(/C=N/n2nnnc2N)c(Br)cc1OC(C)=O,train,5,0,1,24911
pos,POS-C009529,CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)on2)c(F)c1,train,8,0,1,332618
pos,POS-C009530,CCOc1cc(=O)n2c(c1C(=O)OCc1ccccc1F)CCCCC2,train,8,0,1,286697
pos,POS-C009531,CCOc1cc(C(=O)N(C)CC2CCCCO2)ccc1OCC(=O)O,train,8,0,1,234384
pos,POS-C009532,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1N,train,8,0,1,481134
pos,POS-C009533,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C,train,5,0,1,416068
pos,POS-C009534,CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C,train,3,0,1,498621
pos,POS-C009535,CCOc1cc(C(=O)N2CCC3(CCO3)CC2)ccc1C,train,8,0,1,191702
pos,POS-C009536,CCOc1cc(C(=O)N2CCCC2)cc(OCC)c1OCC,train,8,0,1,195257
pos,POS-C009537,CCOc1cc(C(=O)NC2=NCCS2)cc(OCC)c1OCC,train,8,0,1,464065
pos,POS-C009539,CCOc1cc(C(=O)NC2CCCCC2C)cc(OCC)c1OCC,train,8,0,1,541036
pos,POS-C009540,CCOc1cc(C(=O)NCC2CCCO2)cc(OCC)c1OCC,train,8,0,1,236598
pos,POS-C009541,CCOc1cc(C(=O)NCCc2ccc3c(c2)CCCN3C)cc(OCC)c1OCC,train,8,0,1,381712
pos,POS-C009542,CCOc1cc(C(=O)NCc2ccccn2)cc(OCC)c1OCC,train,7,0,1,264430
pos,POS-C009543,CCOc1cc(C(=O)NCc2cncc(-c3ccsc3)c2)cc(OCC)c1OCC,train,9,0,1,547370
pos,POS-C009544,CCOc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc(OCC)c1OCC,train,8,0,1,343233
pos,POS-C009547,CCOc1cc(C(=O)Nc2cccc(OC(F)F)c2)ncn1,train,5,0,1,59208
pos,POS-C009548,CCOc1cc(C(=O)Nc2nc3c(C)cccc3s2)ncn1,train,5,0,1,88278
pos,POS-C009550,CCOc1cc(C(=O)O)oc(=O)c1,train,5,0,1,438687
pos,POS-C009551,CCOc1cc(C(=O)c2ccccc2OCC)c(OCC)cc1OC,train,8,0,1,484078
pos,POS-C009552,CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O,train,5,0,1,507722
pos,POS-C009556,CCOc1cc(C(Nc2cc(C)ccn2)c2ccc3cccnc3c2O)ccc1OC,train,5,0,1,376658
pos,POS-C009557,CCOc1cc(C)c(C(C)C)cc1S(=O)(=O)N1CCCc2ccccc21,train,8,0,1,488532
pos,POS-C009558,CCOc1cc(C)c(S(=O)(=O)NCc2ccncc2)cc1C(C)C,train,7,0,1,231081
pos,POS-C009559,CCOc1cc(C)ccc1S(=O)(=O)Nc1cccc2cccnc12,train,8,0,1,210657
pos,POS-C009562,CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(=O)O,train,1,0,1,492201
pos,POS-C009563,CCOc1cc(C2C3=C(CCCC3=O)Nc3nc(SCC)nn32)ccc1O,train,5,0,1,260336
pos,POS-C009564,CCOc1cc(C2CC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)ccc1O,train,8,0,1,384757
pos,POS-C009565,CCOc1cc(C2N=C(N)Nc3nc4ccccc4n32)ccc1O,train,8,0,1,168915
pos,POS-C009566,CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)cc(Cl)c1O,train,5,0,1,484113
pos,POS-C009570,CCOc1cc(CNC(=O)NCc2ccnc(OCC)c2)ccn1,train,13,0,2,188578
pos,POS-C009572,CCOc1cc(CNC(=O)c2ncnc3c2CCCC3)ccn1,train,8,0,1,181082
pos,POS-C009573,CCOc1cc(CNC2CCC(C)CC2)ccc1OCC(=O)NC(C)(C)C,train,8,0,1,347089
pos,POS-C009574,CCOc1cc(CNCC2CCCN2CC)cc(Cl)c1OC,train,8,0,1,196287
pos,POS-C009575,CCOc1cc(CNCC2CCNCC2)cc(Br)c1OCC,train,5,0,1,471629
pos,POS-C009577,CCOc1cc(CNCCc2ccccc2)cc(I)c1OCC#N,train,8,0,1,534452
pos,POS-C009578,CCOc1cc(CNCc2ccccn2)cc(Cl)c1OCC,train,9,0,1,182109
pos,POS-C009579,CCOc1cc(CNCc2ccco2)cc(Cl)c1OCC(N)=O,train,5,0,1,136851
pos,POS-C009580,CCOc1cc(CNCc2ccco2)ccc1OCc1cccs1,train,5,0,1,257603
pos,POS-C009582,CCOc1cc(CNc2ncn[nH]2)ccc1OCC(=O)NC(C)(C)C,train,8,0,1,195067
pos,POS-C009583,CCOc1cc(CNc2nnnn2C)ccc1OCc1ccccc1,train,8,0,1,475011
pos,POS-C009585,CCOc1cc(CO)ccc1OCC(=O)NC1CCCCC1,train,8,0,1,195273
pos,POS-C009586,CCOc1cc(Cl)c(S(=O)(=O)n2ccnc2C)cc1Cl,train,8,0,1,23462
pos,POS-C009589,CCOc1cc(F)ccc1NC(=O)C(C)N1C(=O)C2CCCCC2C1=O,train,8,0,1,261554
pos,POS-C009590,CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,train,16,0,1,542688
pos,POS-C009591,CCOc1cc(N2CCC(N3CCCNC3=O)CC2)ncn1,train,8,0,1,112900
pos,POS-C009592,CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C,train,8,0,1,387352
pos,POS-C009593,CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C,train,5,0,1,389337
pos,POS-C009594,CCOc1cc(N2CCCN(c3ccccn3)CC2)nc(C)n1,train,8,0,1,190859
pos,POS-C009595,CCOc1cc(N2C[C@@H](OC)C[C@@H]2c2nnc(C)o2)ncn1,train,8,0,1,74191
pos,POS-C009597,CCOc1cc(NC(=O)N2CCC(NC(=O)C3CC3)CC2)ccc1OC,train,5,0,1,270244
pos,POS-C009598,CCOc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(OCC)cc1NC(=O)c1ccccc1,train,5,0,1,376755
pos,POS-C009600,CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CCc1ccccc1,train,5,0,1,386259
pos,POS-C009601,CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)c1ccccc1,train,5,0,1,365453
pos,POS-C009603,CCOc1cc(NC2CCN(c3cnccn3)CC2)ncn1,train,8,0,1,107162
pos,POS-C009604,CCOc1cc(NC[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2)ncn1,train,8,0,1,235558
pos,POS-C009605,CCOc1cc(Nc2nc(=O)[nH]nc2C)c(OCC)cc1NC(=O)c1ccccc1,train,8,0,1,542529
pos,POS-C009606,CCOc1cc(OCC)cc(C(=O)NCCCN2CCOCC2)c1,train,7,0,1,236859
pos,POS-C009607,CCOc1cc(OCC)cc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1,train,8,0,1,399039
pos,POS-C009608,CCOc1cc(OCc2ccc(OC)cc2)ncc1Br,train,5,0,1,91857
pos,POS-C009609,CCOc1cc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c(OCC)cc1C,train,5,0,1,302158
pos,POS-C009612,CCOc1cc(S(=O)(=O)NCCN2CCOCC2)c(OCC)cc1C,train,8,0,1,197037
pos,POS-C009613,CCOc1cc(S(=O)(=O)n2cc(C)nc2-c2ccccc2)ccc1Cl,train,5,0,1,205724
pos,POS-C009614,CCOc1cc([C@@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,train,9,0,1,337734
pos,POS-C009615,CCOc1cc([C@H](CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,train,5,0,1,337724
pos,POS-C009616,CCOc1cc2c(cc1CNC(=O)N1CCC(CC(=O)NC3CCCC3)CC1)OC(C)C2,train,7,0,1,382505
pos,POS-C009617,CCOc1cc2c(cc1CNC(=O)c1ccc(C(=O)O)o1)OC(C)C2,train,5,0,1,474097
pos,POS-C009619,CCOc1cc2ncc(-c3cc(N)nc(F)c3)n2cc1S(=O)(=O)C(C)(C)C,train,5,0,1,220693
pos,POS-C009622,CCOc1cc2nccc(N3C[C@H]4CN(C)C[C@H]4C3)c2cc1OCC,train,8,0,1,297816
pos,POS-C009623,CCOc1cc2ncnc(NCc3c(F)cccc3Cl)c2cc1OCC,train,16,0,2,248087
pos,POS-C009624,CCOc1ccc(-c2[nH]nc3nc(-c4cccc(OC)c4)cc(C(=O)O)c23)cc1,train,7,0,1,330614
pos,POS-C009625,CCOc1ccc(-c2[nH]ncc2-c2ccc(OC)c(OC)c2)c(O)c1,train,8,0,1,253206
pos,POS-C009628,CCOc1ccc(-c2cc(=O)n(CC(=O)c3ccccc3)cn2)cc1,train,5,0,1,277947
pos,POS-C009629,CCOc1ccc(-c2cc(=O)n(Cc3ccccc3Cl)cn2)cc1,train,5,0,1,242769
pos,POS-C009630,CCOc1ccc(-c2cc(C(=O)N(Cc3cccs3)C3CCS(=O)(=O)C3)no2)cc1,train,1,0,1,313365
pos,POS-C009631,CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccc(OC)c4)ncn3n2)cc1,train,8,0,1,352814
pos,POS-C009632,CCOc1ccc(-c2cc3c(=O)n(CC4CCCC4)ccn3n2)cc1,train,5,0,1,289662
pos,POS-C009633,CCOc1ccc(-c2cc3c(SCC#N)nccn3n2)cc1Cl,train,5,0,1,118840
pos,POS-C009634,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)C3c4ccccc4Oc4ccccc43)n2)cc1,train,5,0,1,497380
pos,POS-C009635,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)COc3ccc4c(c3)OCO4)n2)cc1,train,8,0,1,352594
pos,POS-C009636,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Cc3noc4ccccc34)n2)cc1,train,8,0,1,491940
pos,POS-C009638,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3cc(C)ccc3OC)n2)cc1,train,8,0,1,356243
pos,POS-C009639,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1,train,8,0,1,489609
pos,POS-C009640,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)c3ccco3)n2)cc1,train,8,0,1,533810
pos,POS-C009641,CCOc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3ccccc3C(F)(F)F)n2)cc1,train,8,0,1,308036
pos,POS-C009642,CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1,train,10,0,1,417892
pos,POS-C009644,CCOc1ccc(-c2ccc(SCCN3CCCCC3)nn2)cc1,train,8,0,1,267415
pos,POS-C009645,CCOc1ccc(-c2ccc3nnc(SCC)n3n2)cc1,train,9,0,1,457842
pos,POS-C009648,CCOc1ccc(-c2cccc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)c2)nn1,train,8,0,1,241288
pos,POS-C009649,CCOc1ccc(-c2cn(C)nc2-c2cc(OC)c(OC)c(OC)c2)cc1,train,8,0,1,317728
pos,POS-C009650,CCOc1ccc(-c2cn(CC(=O)N3CCN(C)CC3)nn2)cc1F,train,8,0,1,186357
pos,POS-C009652,CCOc1ccc(-c2csc(Nc3cc(C)ccn3)n2)cc1,train,8,0,1,168501
pos,POS-C009657,CCOc1ccc(-c2nc(Cn3nnc(C(=O)Nc4ccccc4OC)c3C)c(C)o2)cc1,train,3,0,1,366757
pos,POS-C009658,CCOc1ccc(-c2nc(NC(=O)C3CC3)sc2C)cc1,train,8,0,1,134837
pos,POS-C009659,CCOc1ccc(-c2nn3c(-c4cccnc4)nnc3s2)cc1,train,5,0,1,119518
pos,POS-C009660,CCOc1ccc(-c2nn3c(CN4CCCCC4)nnc3s2)cc1,train,8,0,1,184952
pos,POS-C009661,CCOc1ccc(-c2noc(-c3c(O)c4cnn(-c5ccc(C)cc5)c4[nH]c3=O)n2)cc1,train,5,0,1,348763
pos,POS-C009662,CCOc1ccc(-c2noc(CN(CC(N)=O)C(C)C)n2)cc1,train,8,0,1,149350
pos,POS-C009663,CCOc1ccc(-c2noc(CNC(=O)OC(C)(C)C)n2)cn1,train,8,0,1,106838
pos,POS-C009664,CCOc1ccc(-c2noc(CSc3nccn3-c3ccccc3)n2)cc1OC,train,8,0,1,486225
pos,POS-C009665,CCOc1ccc(-c2noc(Cn3ccn4nc(-c5ccccc5C)cc4c3=O)n2)cc1OC,train,5,0,1,375239
pos,POS-C009667,CCOc1ccc(-c2noc(N3CCC(C(=O)NCC4CCCO4)CC3)n2)cc1OC,train,8,0,1,345285
pos,POS-C009668,CCOc1ccc(-c2noc([C@]34CNC[C@H]3COC4)n2)cc1,train,8,0,1,138393
pos,POS-C009671,CCOc1ccc(-n2c(SCC(=O)NCC3CCCO3)nc3c(c2=O)SCC3)cc1,train,5,0,1,320222
pos,POS-C009672,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1,train,24,0,1,498500
pos,POS-C009677,CCOc1ccc(-n2ccnc(SCc3ccccc3F)c2=O)cc1,train,8,0,1,243450
pos,POS-C009678,CCOc1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1,train,6,0,1,550136
pos,POS-C009679,CCOc1ccc(-n2nc3c(OCC)nnc(C)c3c2C)cc1,train,8,0,1,181061
pos,POS-C009680,CCOc1ccc(-n2nc3ccc(N)c(Br)c3n2)cc1,train,5,0,1,58625
pos,POS-C009681,CCOc1ccc(-n2ncc(C(=O)N3CCCC3)c2C)nn1,train,8,0,1,103789
pos,POS-C009683,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)COc3ccccc3F)CC2)cc1,train,5,0,1,339253
pos,POS-C009684,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)NC3CCCCC3)CC2)cc1,train,5,0,1,544033
pos,POS-C009685,CCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cc1,train,5,0,1,381227
pos,POS-C009687,CCOc1ccc(/C=N/NC(=O)CN2CCCCC2)cc1OCC,train,7,0,1,236127
pos,POS-C009688,CCOc1ccc(/C=N/NC(=O)c2csc(C)c2C)c(OCC)c1,train,8,0,1,224752
pos,POS-C009689,CCOc1ccc(/C=N/c2nc3ccccc3n2CC)c(O)c1,train,8,0,1,473969
pos,POS-C009690,CCOc1ccc(Br)cc1CNC1CN2CCC1CC2,train,8,0,1,150079
pos,POS-C009691,CCOc1ccc(Br)cc1CNCC1CCNCC1,train,5,0,1,111980
pos,POS-C009692,CCOc1ccc(Br)cc1CNCc1ccco1,train,8,0,1,65124
pos,POS-C009693,CCOc1ccc(Br)cc1S(=O)(=O)N1CCN=C1C,train,5,0,1,27252
pos,POS-C009694,CCOc1ccc(Br)cc1S(=O)(=O)NCCn1nc(-c2ccccc2)ccc1=O,train,5,0,1,281173
pos,POS-C009696,CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1,train,5,0,1,489990
pos,POS-C009697,CCOc1ccc(C(=O)Cc2ccc(S(C)(=O)=O)cc2)cc1,train,5,0,1,173597
pos,POS-C009698,CCOc1ccc(C(=O)Cn2nc3n(CCC(C)C)c(=O)c4sccc4n3c2=O)cc1,train,5,0,1,338285
pos,POS-C009699,CCOc1ccc(C(=O)N(C)C2CCNCC2)cc1,train,5,0,1,110106
pos,POS-C009700,CCOc1ccc(C(=O)N/N=C(\c2ccccc2)c2ccccn2)cc1,train,8,0,1,307060
pos,POS-C009701,CCOc1ccc(C(=O)N2C3C=CCC2CC3)cc1OCC,train,7,0,1,531206
pos,POS-C009702,CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1,train,16,0,2,519381
pos,POS-C009703,CCOc1ccc(C(=O)N2CC(N3CC4CCCC4C3)C2)cn1,train,8,0,1,233011
pos,POS-C009704,CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1,train,8,0,1,487003
pos,POS-C009705,CCOc1ccc(C(=O)N2CCN(c3nc(CN4CCCCC4)cs3)CC2)cc1,train,8,0,1,345099
pos,POS-C009706,CCOc1ccc(C(=O)N2CCN(c3ncnc4c3nnn4C)CC2)cc1OCC,train,5,0,1,295800
pos,POS-C009707,CCOc1ccc(C(=O)N2CCOC(c3cccc(F)c3)C2)cc1,train,8,0,1,479451
pos,POS-C009708,CCOc1ccc(C(=O)NC(Cn2nccn2)c2ccccc2)cc1,train,8,0,1,254027
pos,POS-C009711,CCOc1ccc(C(=O)NCC(=O)N2CCN3CCCC3C2)cc1OCC,train,8,0,1,484966
pos,POS-C009712,CCOc1ccc(C(=O)NCC(O)(c2ccco2)C2CC2)cc1,train,5,0,1,222983
pos,POS-C009713,CCOc1ccc(C(=O)NCC(OC)c2ccsc2)cc1OCC,train,5,0,1,475989
pos,POS-C009716,CCOc1ccc(C(=O)NCCNC(=O)c2ccccn2)cc1Cl,train,8,0,1,170280
pos,POS-C009717,CCOc1ccc(C(=O)NCCn2ncccc2=O)cc1OCC,train,8,0,1,183970
pos,POS-C009718,CCOc1ccc(C(=O)NCc2cc(C)nc(N(C)C)n2)cc1,train,8,0,1,187990
pos,POS-C009720,CCOc1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1,train,5,0,1,467612
pos,POS-C009721,CCOc1ccc(C(=O)NCc2ccnc(N3CCCCC3)n2)cc1,train,5,0,1,265363
pos,POS-C009722,CCOc1ccc(C(=O)NCc2cncc(-c3cccs3)c2)cn1,train,8,0,1,207216
pos,POS-C009723,CCOc1ccc(C(=O)NCc2nc(OC)nc(N(C)C)n2)cc1,train,8,0,1,146810
pos,POS-C009724,CCOc1ccc(C(=O)NN2C(=O)C3C4C=CC(C4)C3C2=O)cc1,train,5,0,1,210993
pos,POS-C009725,CCOc1ccc(C(=O)Nc2c(C)ccn(C)c2=O)cc1,train,5,0,1,134887
pos,POS-C009726,CCOc1ccc(C(=O)Nc2ccc(Oc3ccc(C)nn3)cc2)cc1,train,8,0,1,280304
pos,POS-C009727,CCOc1ccc(C(=O)Nc2ccc3c(c2)CC(=O)N3)cc1OCC,train,5,0,1,253104
pos,POS-C009728,CCOc1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1,train,5,0,1,340854
pos,POS-C009729,CCOc1ccc(C(=O)Nc2cccc(-c3cnc4n3CCC4)c2)cc1,train,6,0,1,311105
pos,POS-C009730,CCOc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1OC,train,8,0,1,529258
pos,POS-C009733,CCOc1ccc(C(=O)Nc2nc3cccnc3n2CC)cc1,train,8,0,1,171970
pos,POS-C009737,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1ccncc1,train,8,0,1,186993
pos,POS-C009739,CCOc1ccc(C(C)=O)cc1Cc1c(O)nc(SCc2cc(C(C)=O)ccc2OC)[nH]c1=O,train,8,0,1,494959
pos,POS-C009740,CCOc1ccc(C(CN)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,258828
pos,POS-C009741,CCOc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,357671
pos,POS-C009742,CCOc1ccc(C(CNC(=O)CC(C)C)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,370168
pos,POS-C009743,CCOc1ccc(C(CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1OC,train,4,0,1,364241
pos,POS-C009744,CCOc1ccc(C(CNC(=O)c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,392335
pos,POS-C009747,CCOc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1OC,train,8,0,1,392340
pos,POS-C009748,CCOc1ccc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,365458
pos,POS-C009749,CCOc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1OC,train,5,0,1,365400
pos,POS-C009750,CCOc1ccc(C(CO)N(C)S(=O)(=O)c2cccc3cnccc23)cc1,train,8,0,1,287216
pos,POS-C009751,CCOc1ccc(C(Cc2ccccc2)NC(=O)c2ccncc2)cc1,train,8,0,1,334063
pos,POS-C009752,CCOc1ccc(C(F)(F)F)cc1NC(=O)c1cccs1,train,5,0,1,57822
pos,POS-C009753,CCOc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1,train,8,0,1,377248
pos,POS-C009754,CCOc1ccc(C2(CNC(=O)NC3CCc4c(O)cccc43)CCOCC2)cc1,train,8,0,1,494209
pos,POS-C009755,CCOc1ccc(C2(CNC(=O)c3c(C)nn(C(C)(C)C)c3C)CCOCC2)cc1,train,8,0,1,372321
pos,POS-C009756,CCOc1ccc(C2(CNC(=O)c3ccn(C)n3)CCOCC2)cc1,train,8,0,1,267087
pos,POS-C009757,CCOc1ccc(C2=CCN(c3cnn(C)c(=O)c3Cl)CC2)cc1,train,5,0,1,216053
pos,POS-C009759,CCOc1ccc(C2C3=C(CCCC3=O)Nc3ncnn32)cc1,train,8,0,1,172175
pos,POS-C009761,CCOc1ccc(C2NC(=O)NC(CN3CCSCC3)=C2C(=O)OC)cc1,train,5,0,1,267305
pos,POS-C009762,CCOc1ccc(C=NNC(=O)c2ccc(C)nc2)cc1OC,train,8,0,1,175768
pos,POS-C009763,CCOc1ccc(CC(=O)N(CC(F)(F)F)C2CCOCC2)cc1,train,8,0,1,186210
pos,POS-C009764,CCOc1ccc(CC(=O)N2CC(C)C(c3nc(-c4cccnc4)no3)C2)cc1,train,8,0,1,338200
pos,POS-C009765,CCOc1ccc(CC(=O)N2CCC(c3ccnn3C)CC2)cc1,train,8,0,1,266847
pos,POS-C009768,CCOc1ccc(CC(=O)N2CCCC2c2nc(-c3ccccc3C)no2)cc1OCC,train,5,0,1,550678
pos,POS-C009769,CCOc1ccc(CC(=O)N2CCN(Cc3nc(C)cs3)CC2)cc1,train,8,0,1,267017
pos,POS-C009770,CCOc1ccc(CC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2cccs2)cc1,train,8,0,1,292666
pos,POS-C009771,CCOc1ccc(CC(=O)NC2CCC(n3cccn3)CC2)cc1,train,8,0,1,266948
pos,POS-C009773,CCOc1ccc(CC(=O)NCC(OCCO)c2ccsc2)cc1,train,5,0,1,475971
pos,POS-C009775,CCOc1ccc(CC(=O)NCC2(OC)CCSCC2)cc1,train,5,0,1,471353
pos,POS-C009776,CCOc1ccc(CC(=O)NCC2CCN(CCOC)CC2)cc1,train,5,0,1,272326
pos,POS-C009777,CCOc1ccc(CC(=O)NCC2CN(c3ccc(Cl)cc3)C(=O)O2)cc1,train,5,0,1,538746
pos,POS-C009778,CCOc1ccc(CC(=O)NCCc2nc3cccnc3n2C)cc1,train,8,0,1,260117
pos,POS-C009780,CCOc1ccc(CC(=O)NCc2cc(-c3ccco3)cs2)cc1,train,5,0,1,250757
pos,POS-C009782,CCOc1ccc(CC(=O)NCc2ccccc2)cc1OCC,train,8,0,1,535406
pos,POS-C009783,CCOc1ccc(CC(=O)Nc2cc(-c3cccnc3)no2)cc1,train,8,0,1,207457
pos,POS-C009784,CCOc1ccc(CC(=O)Nc2cc(-c3cn4nc(OC)ccc4n3)ccc2Cl)cc1,train,5,0,1,349687
pos,POS-C009785,CCOc1ccc(CC(=O)Nc2ccc(N3CCCCC3=O)c(OC)c2)cc1,train,8,0,1,545842
pos,POS-C009786,CCOc1ccc(CC(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)cc1,train,8,0,1,479927
pos,POS-C009787,CCOc1ccc(CC(=O)Nc2ccc3c(c2)CC(=O)N3C)cc1,train,5,0,1,252814
pos,POS-C009789,CCOc1ccc(CC(=O)Nc2cccc(N3CCCC3=O)c2)cc1,train,8,0,1,483309
pos,POS-C009790,CCOc1ccc(CC(=O)Nc2cccn3nc(C)nc23)cc1,train,5,0,1,172291
pos,POS-C009792,CCOc1ccc(CC(=O)OCc2cc(-c3ccc4c(c3)OCO4)on2)cc1,train,8,0,1,486150
pos,POS-C009793,CCOc1ccc(CCNC(=O)C2CCCN2C(=O)OCc2ccccc2)cc1OCC,train,8,0,1,495436
pos,POS-C009795,CCOc1ccc(CN2CCC(NC(=O)NCc3ccco3)C2)cn1,train,8,0,1,231846
pos,POS-C009799,CCOc1ccc(CN2CCN(S(=O)(=O)CC)CC2)cn1,train,8,0,1,78680
pos,POS-C009801,CCOc1ccc(CNC(=O)C(C)n2nc3c(cc2=O)CCC3)cn1,train,5,0,1,225910
pos,POS-C009802,CCOc1ccc(CNC(=O)C2CCCCN2C(=O)c2ccco2)cc1OC,train,5,0,1,488270
pos,POS-C009803,CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)cc1,train,5,0,1,339832
pos,POS-C009804,CCOc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)cc1,train,8,0,1,299527
pos,POS-C009805,CCOc1ccc(CNC(=O)CCc2cccc3[nH]ccc23)cc1,train,5,0,1,286991
pos,POS-C009806,CCOc1ccc(CNC(=O)N2CCCC(C(=O)NC)C2)cc1F,train,8,0,1,192304
pos,POS-C009807,CCOc1ccc(CNC(=O)N2CCCC(c3nc(C)no3)C2)cc1OC,train,8,0,1,269355
pos,POS-C009809,CCOc1ccc(CNC(c2ccccc2)c2ccccc2)cc1,train,5,0,1,336893
pos,POS-C009810,CCOc1ccc(CNCC2(c3ccccc3)CCCC2)cc1OC,train,8,0,1,491041
pos,POS-C009811,CCOc1ccc(CNCC2CCCO2)cc1Br,train,8,0,1,75055
pos,POS-C009815,CCOc1ccc(CNCc2ccc(C(=O)O)cc2)cc1Cl,train,10,0,2,170441
pos,POS-C009816,CCOc1ccc(CNCc2ccc3c(c2)OCO3)cc1OCC,train,5,0,1,263447
pos,POS-C009817,CCOc1ccc(CNCc2cccnc2)cc1Br,train,5,0,1,94816
pos,POS-C009818,CCOc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)cc1,train,8,0,1,484584
pos,POS-C009819,CCOc1ccc(CNc2cc(-n3ccnc3C)ncn2)cn1,train,8,0,1,518341
pos,POS-C009821,CCOc1ccc(CNc2cccc3cccnc23)cc1OC,train,5,0,1,252351
pos,POS-C009822,CCOc1ccc(CNc2nc(=O)cc(C)[nH]2)cc1OCC,train,8,0,1,145604
pos,POS-C009823,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,train,8,0,1,421946
pos,POS-C009825,CCOc1ccc(Cc2n[nH]c(NC3CCCC3)nc2=O)cc1,train,5,0,1,188136
pos,POS-C009826,CCOc1ccc(Cc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1OCC,train,5,0,1,492332
pos,POS-C009827,CCOc1ccc(Cl)c(C(=O)O)n1,train,5,0,1,438258
pos,POS-C009828,CCOc1ccc(N(C)C(=O)C2CCCN2S(=O)(=O)c2cc(C(=O)OC)n(C)c2)cc1,train,7,0,1,323328
pos,POS-C009830,CCOc1ccc(N(CC)C(=O)c2c(C)nn(C)c2C)cc1,train,8,0,1,470242
pos,POS-C009831,CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1,train,8,0,1,552912
pos,POS-C009833,CCOc1ccc(N2C(=O)CC(N3CCCC4CCCCC43)C2=O)cc1,train,8,0,1,324046
pos,POS-C009834,CCOc1ccc(N2C(=O)CC(N3CCCCC3CC)C2=O)cc1,train,5,0,1,268462
pos,POS-C009836,CCOc1ccc(N2C=Nn3c(nnc3SC(C)C)C2)cc1,train,16,0,1,104267
pos,POS-C009837,CCOc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)cc1,train,5,0,1,131140
pos,POS-C009838,CCOc1ccc(N2CC(CNC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1,train,7,0,1,392706
pos,POS-C009839,CCOc1ccc(N2CC(CNC(=O)NCc3ccc(OC)c(OC)c3)CC2=O)cc1,train,6,0,1,547908
pos,POS-C009840,CCOc1ccc(N2CC(CNC(=O)Nc3ccc(C(F)(F)F)cc3)CC2=O)cc1,train,5,0,1,312603
pos,POS-C009841,CCOc1ccc(N2CC(CNC(=O)c3ccccc3OCC)CC2=O)cc1,train,8,0,1,545826
pos,POS-C009842,CCOc1ccc(N2CC(CNS(=O)(=O)c3ccccc3C(F)(F)F)CC2=O)cc1,train,6,0,1,538800
pos,POS-C009844,CCOc1ccc(N2CC(NC(=O)NCCn3ccc4ccccc43)CC2=O)cc1,train,8,0,1,356179
pos,POS-C009847,CCOc1ccc(N2CCn3c2nnc(C(=O)NCC2CCCO2)c3=O)cc1,train,5,0,1,263085
pos,POS-C009850,CCOc1ccc(NC(=O)C(C)Sc2nnnn2C)cc1,train,5,0,1,47497
pos,POS-C009851,CCOc1ccc(NC(=O)C(CC(C)C)NC(=O)c2nc(SCC)ncc2Cl)cc1,train,5,0,1,322692
pos,POS-C009854,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,train,5,0,1,351932
pos,POS-C009855,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SCC)ncc2Cl)cc1,train,8,0,1,366246
pos,POS-C009856,CCOc1ccc(NC(=O)C2(c3cccs3)CCCC2)cc1,train,8,0,1,222629
pos,POS-C009857,CCOc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1OCC,train,5,0,1,315884
pos,POS-C009860,CCOc1ccc(NC(=O)CC(C(=O)O)N2CCCCC2)cc1,train,9,0,1,192976
pos,POS-C009862,CCOc1ccc(NC(=O)CC(C)n2nc(C)cc2C)cc1,train,8,0,1,470479
pos,POS-C009864,CCOc1ccc(NC(=O)CC2Nc3ccccc3NC2=O)cc1,train,5,0,1,213739
pos,POS-C009866,CCOc1ccc(NC(=O)CCc2ocnc2C(=O)O)cc1,train,8,0,1,457363
pos,POS-C009867,CCOc1ccc(NC(=O)CN2CCC(C(F)(F)F)CC2)cc1,train,9,0,1,463536
pos,POS-C009868,CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1,train,16,0,2,524442
pos,POS-C009871,CCOc1ccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)n2C)cc1,train,8,0,1,318520
pos,POS-C009872,CCOc1ccc(NC(=O)CSc2nnc3ccccn23)cc1,train,8,0,1,128147
pos,POS-C009873,CCOc1ccc(NC(=O)Cc2cccc3ccccc23)cc1,train,5,0,1,482210
pos,POS-C009875,CCOc1ccc(NC(=O)Cc2nnc3ccc(C(=O)Nc4ccccc4)cn23)cc1,train,8,0,1,350151
pos,POS-C009876,CCOc1ccc(NC(=O)Cn2c(=O)nc(N3CCCC(C)C3)c3ccccc32)cc1,train,4,0,1,549362
pos,POS-C009879,CCOc1ccc(NC(=O)N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)cc1,train,8,0,1,345865
pos,POS-C009880,CCOc1ccc(NC(=O)N2CC(Cn3cc(C)cn3)C2)cc1,train,8,0,1,187982
pos,POS-C009881,CCOc1ccc(NC(=O)N2CC(N3CC4CCCC4C3)C2)cc1,train,8,0,1,270154
pos,POS-C009882,CCOc1ccc(NC(=O)N2CCC(c3cccs3)CC2)cc1,train,8,0,1,475268
pos,POS-C009883,CCOc1ccc(NC(=O)N2CCCC(Oc3ncccn3)C2)cc1,train,5,0,1,225839
pos,POS-C009885,CCOc1ccc(NC(=O)N2CCN(Cc3ccsc3)CC2)cc1,train,5,0,1,227882
pos,POS-C009887,CCOc1ccc(NC(=O)N2CCN(c3ncnc4c3nnn4C)CC2)cc1,train,3,0,1,226507
pos,POS-C009889,CCOc1ccc(NC(=O)NCC(C)(C)c2ccsc2)cc1,train,8,0,1,186591
pos,POS-C009890,CCOc1ccc(NC(=O)NCC(C)(O)c2ccccc2)cc1,train,5,0,1,224546
pos,POS-C009892,CCOc1ccc(NC(=O)NCCc2ccc(C(C)=O)s2)cc1,train,8,0,1,180234
pos,POS-C009893,CCOc1ccc(NC(=O)NCc2ccnc(-c3ccco3)c2)cc1,train,8,0,1,533750
pos,POS-C009894,CCOc1ccc(NC(=O)NCc2nccc(N(C)C)n2)cc1,train,9,0,1,146701
pos,POS-C009895,CCOc1ccc(NC(=O)c2cc3ccccc3cc2O)cc1,train,5,0,1,244228
pos,POS-C009896,CCOc1ccc(NC(=O)c2cnc3n(c2=O)CCS3)cc1,train,5,0,1,90755
pos,POS-C009897,CCOc1ccc(NC(=O)c2cncc(N3CCCC3)n2)cc1,train,8,0,1,180905
pos,POS-C009898,CCOc1ccc(NC(=O)c2cnn(-c3ccccc3)c2NC(=O)c2ccccc2F)cc1,train,6,0,1,373985
pos,POS-C009899,CCOc1ccc(NC(=O)c2oc3ccccc3c2C)c2cccnc12,train,8,0,1,305457
pos,POS-C009900,CCOc1ccc(NC(=S)NNC(=O)c2cc(C)n(C)n2)cc1,train,5,0,1,514277
pos,POS-C009901,CCOc1ccc(NC(=S)NNC(=S)NC2C=CCCC2)cc1,train,5,0,1,149704
pos,POS-C009902,CCOc1ccc(NC(C)=O)cc1,train,16,0,1,3761
pos,POS-C009903,CCOc1ccc(NC(C)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,289984
pos,POS-C009904,CCOc1ccc(NS(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N(C)C)oc2C)cc1,train,5,0,1,260573
pos,POS-C009905,CCOc1ccc(NS(=O)(=O)c2cc(C(=O)N3CCN(c4cccc(C)c4)C(C)C3)n[nH]2)cc1,train,8,0,1,369763
pos,POS-C009906,CCOc1ccc(NS(=O)(=O)c2ccc3ncsc3c2)cc1,train,5,0,1,456585
pos,POS-C009908,CCOc1ccc(Nc2nc(N)nc(CN3CC(C)CC(C)C3)n2)cc1,train,6,0,1,271505
pos,POS-C009909,CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(N3CCOCC3)n2)cc1,train,6,0,1,358013
pos,POS-C009910,CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1,train,5,0,1,493709
pos,POS-C009911,CCOc1ccc(Nc2ncccc2C(=O)NCC(C)O)cc1,train,8,0,1,183272
pos,POS-C009913,CCOc1ccc(OC(C)C(=O)NCCCn2ncccc2=O)cc1,train,8,0,1,531092
pos,POS-C009914,CCOc1ccc(OCC(=O)N2CCC(n3cn[nH]c3=O)CC2)cc1,train,5,0,1,525957
pos,POS-C009915,CCOc1ccc(OCC)c(NS(=O)(=O)c2c(C)sc(C)c2-c2cc(C)[nH]n2)c1,train,8,0,1,484426
pos,POS-C009919,CCOc1ccc(OCC)c(S(=O)(=O)NCc2sc(C)nc2C)c1,train,8,0,1,520606
pos,POS-C009920,CCOc1ccc(OCCSc2nc3ccccc3o2)cc1,train,8,0,1,169512
pos,POS-C009921,CCOc1ccc(OCCSc2nnnn2-c2ccccc2)cc1,train,5,0,1,172406
pos,POS-C009922,CCOc1ccc(OCCSc2nnnn2C2CCCCC2)cc1,train,8,0,1,526481
pos,POS-C009925,CCOc1ccc(Oc2ccc(OCc3cc(F)ccc3F)cc2)c(N)c1,train,8,0,1,306623
pos,POS-C009926,CCOc1ccc(Oc2nc(N(C)C)nc(N(C)C)n2)nn1,train,8,0,1,452663
pos,POS-C009927,CCOc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2N2CCN(c3ccccn3)CC2)cc1,train,8,0,1,323276
pos,POS-C009928,CCOc1ccc(S(=O)(=O)N(C)Cc2ccccc2)cc1C(=O)O,train,5,0,1,178143
pos,POS-C009930,CCOc1ccc(S(=O)(=O)N(C)Cc2cnn(CC)c2)cc1,train,8,0,1,108802
pos,POS-C009933,CCOc1ccc(S(=O)(=O)N2CC(S(=O)(=O)c3nccn3C)C2)cc1C,train,5,0,1,146066
pos,POS-C009936,CCOc1ccc(S(=O)(=O)N2CCC(n3nccn3)C2)cc1C,train,5,0,1,106771
pos,POS-C009937,CCOc1ccc(S(=O)(=O)N2CCCC2c2ncc[nH]2)c(C)c1,train,8,0,1,145720
pos,POS-C009938,CCOc1ccc(S(=O)(=O)N2CCOc3c2c(C)nn3C)cc1C,train,8,0,1,145947
pos,POS-C009940,CCOc1ccc(S(=O)(=O)NC(=O)CC(C)(C)C)cc1,train,5,0,1,77629
pos,POS-C009941,CCOc1ccc(S(=O)(=O)NC(C(=O)O)c2cnn(C)c2)cc1,train,5,0,1,69540
pos,POS-C009943,CCOc1ccc(S(=O)(=O)NCC(c2ccsc2)n2nc(C)cc2C)cc1F,train,8,0,1,258469
pos,POS-C009944,CCOc1ccc(S(=O)(=O)NCCCn2ccnc2)c(C)c1C,train,8,0,1,150909
pos,POS-C009945,CCOc1ccc(S(=O)(=O)Nc2cc(F)cc(N3CCOCC3)c2)cc1C(=O)O,train,7,0,1,255384
pos,POS-C009946,CCOc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)c(OCC)c1,train,7,0,1,353912
pos,POS-C009948,CCOc1ccc(S(=O)(=O)Nc2cccc3cccnc23)cc1,train,8,0,1,466604
pos,POS-C009949,CCOc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1,train,8,0,1,488233
pos,POS-C009950,CCOc1ccc(S(=O)(=O)Nc2ccn3nccc3c2)cc1C,train,8,0,1,131145
pos,POS-C009952,CCOc1ccc(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)cc1F,train,8,0,1,469937
pos,POS-C009955,CCOc1ccc(S(=O)(=O)n2ccnc2CC)c2ccccc12,train,8,0,1,468105
pos,POS-C009959,CCOc1ccc2c(=O)c(Oc3ccc(F)cc3)c(C)oc2c1C,train,5,0,1,478169
pos,POS-C009961,CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,train,5,0,1,74538
pos,POS-C009962,CCOc1ccc2c(c1)C(NC(C)=O)C(=O)N2Cc1cccc(Cl)c1,train,5,0,1,248270
pos,POS-C009963,CCOc1ccc2c(c1)C(c1ccc(OC)cc1)=NNC(c1ccc(C)cc1)=N2,train,7,0,1,364599
pos,POS-C009964,CCOc1ccc2c(c1)CCN(c1ncnc3c1ncn3CC)C2,train,5,0,1,221905
pos,POS-C009966,CCOc1ccc2c(c1)nc(SCC(=O)c1cccs1)n2C,train,8,0,1,127084
pos,POS-C009967,CCOc1ccc2cc(-c3csc(CC#N)n3)c(=O)oc2c1,train,9,0,2,117529
pos,POS-C009969,CCOc1ccc2cc(S(=O)(=O)N3CC(C)CC(C)C3)ccc2c1,train,8,0,1,480732
pos,POS-C009971,CCOc1ccc2cc(S(=O)(=O)NCC3CCCO3)ccc2c1,train,8,0,1,185771
pos,POS-C009972,CCOc1ccc2cc(S(=O)(=O)Nc3ccncc3)ccc2c1,train,5,0,1,466708
pos,POS-C009974,CCOc1ccc2ccccc2c1/C=N/NC(=O)c1ccc(CC)cn1,train,8,0,1,311117
pos,POS-C009975,CCOc1ccc2ccccc2c1C(=O)N1CCC(SCC(=O)OC)C1,train,8,0,1,539683
pos,POS-C009977,CCOc1ccc2ccccc2c1C(=O)NC(C)Cc1ccoc1,train,5,0,1,285757
pos,POS-C009979,CCOc1ccc2ccccc2c1C(=O)NCC(c1cccs1)N1CCOCC1,train,8,0,1,547320
pos,POS-C009980,CCOc1ccc2ccccc2c1C(=O)NCC1(N2CCSCC2)CCOCC1,train,5,0,1,359206
pos,POS-C009982,CCOc1ccc2ccccc2c1C(=O)NCCC1=CCCCC1,train,8,0,1,543029
pos,POS-C009983,CCOc1ccc2ccccc2c1C(=O)NCc1cccnc1,train,8,0,1,246047
pos,POS-C009984,CCOc1ccc2ccccc2c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,train,8,0,1,313343
pos,POS-C009985,CCOc1ccc2ccccc2c1C(=O)Nc1cc(C)ccn1,train,8,0,1,246031
pos,POS-C009986,CCOc1ccc2ccccc2c1C(=O)Nc1cc(C)nn1-c1nc(=O)cc(CC)[nH]1,train,8,0,1,352760
pos,POS-C009987,CCOc1ccc2ccccc2c1C(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C,train,8,0,1,308275
pos,POS-C009988,CCOc1ccc2ccccc2c1C(=O)Nc1ccc(N2CCCC2=O)c(OC)c1,train,8,0,1,365494
pos,POS-C009989,CCOc1ccc2ccccc2c1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1,train,5,0,1,353577
pos,POS-C009990,CCOc1ccc2ccccc2c1C1NC(=S)NC(C)=C1C(N)=O,train,5,0,1,213500
pos,POS-C009991,CCOc1ccc2ccccc2c1CNCC(O)c1ccccc1,train,5,0,1,316487
pos,POS-C009993,CCOc1ccc2nc(C(=O)NC3CCCCCC3)cn2n1,train,5,0,1,149090
pos,POS-C009995,CCOc1ccc2nc(N(CCCn3ccnc3)C(=O)c3ccco3)sc2c1,train,5,0,1,283403
pos,POS-C009999,CCOc1ccc2nc(NC(=O)C(CC)c3ccccc3)sc2c1,train,5,0,1,534053
pos,POS-C010000,CCOc1ccc2nc(NC(=O)CCCc3ccccc3)sc2c1,train,8,0,1,534080
pos,POS-C010001,CCOc1ccc2nc(NC(=O)c3cc(C)nc(C4CC4)n3)sc2c1,train,5,0,1,211590
pos,POS-C010003,CCOc1ccc2nc(NC(=O)c3ccnn3C)sc2c1,train,8,0,1,61998
pos,POS-C010004,CCOc1ccc2nc(NC(=O)c3nc(C)cc(C)n3)sc2c1,train,5,0,1,128138
pos,POS-C010005,CCOc1ccc2nc(NC(=O)c3ncnc(C)c3C)sc2c1,train,5,0,1,128128
pos,POS-C010006,CCOc1ccc2nc(NC(N)=NS(C)(=O)=O)nc(C)c2c1,train,10,0,2,508178
pos,POS-C010007,CCOc1ccc2nc(NCCN3CCOCC3)sc2c1,train,8,0,1,108440
pos,POS-C010010,CCOc1ccc2nc(SCCN3CCOCC3)[nH]c2c1,train,16,0,1,108394
pos,POS-C010011,CCOc1ccc2nc(SCc3nc4ccccc4[nH]3)sc2c1,train,5,0,1,162630
pos,POS-C010014,CCOc1ccc2nnc(CNC(=O)CCc3cccc(C)c3)n2n1,train,8,0,1,474925
pos,POS-C010015,CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1,train,5,0,1,542143
pos,POS-C010016,CCOc1cccc(-c2cc(C(=O)N/N=C/c3cccnc3)[nH]n2)c1,train,8,0,1,207931
pos,POS-C010017,CCOc1cccc(-c2nn3c(-c4ccco4)nnc3s2)c1,train,5,0,1,84324
pos,POS-C010019,CCOc1cccc(-c2noc(Cn3ccn4nc(-c5cccc(OC)c5)cc4c3=O)n2)c1,train,8,0,1,363292
pos,POS-C010022,CCOc1cccc(C(=O)Nc2ccc(S(=O)(=O)NCC3CCCO3)cc2)c1,train,8,0,1,292796
pos,POS-C010023,CCOc1cccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)c1,train,8,0,1,257629
pos,POS-C010024,CCOc1cccc(CC(=O)NC2CCC(=O)NC2(C)C)n1,train,8,0,1,150663
pos,POS-C010027,CCOc1cccc(CNC(=O)c2nc(N3CCSCC3)c3cn(C)nc3n2)c1,train,8,0,1,293679
pos,POS-C010029,CCOc1cccc(CNCCCSc2nnnn2C)c1,train,8,0,1,77397
pos,POS-C010030,CCOc1cccc(CNCc2ccccn2)c1OCc1ccccc1,train,8,0,1,337509
pos,POS-C010031,CCOc1cccc(CNc2nc3ccncc3n(C(C)C)c2=O)c1,train,8,0,1,260061
pos,POS-C010033,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccccc1,train,8,0,1,177438
pos,POS-C010034,CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12,train,23,0,1,315448
pos,POS-C010035,CCOc1cccc(N2CCN(C(=O)NC3CC3)CC2)n1,train,8,0,1,110989
pos,POS-C010036,CCOc1cccc(N2CCN(c3nccc(OC)n3)CC2)n1,train,8,0,1,146445
pos,POS-C010037,CCOc1cccc(NC(=O)C2CC(=O)N=C(N/N=C(\C)c3ccc(Cl)cc3)S2)c1,train,5,0,1,310319
pos,POS-C010039,CCOc1cccc(NC(=O)NC2CCN(c3ccccn3)C2)c1,train,8,0,1,225250
pos,POS-C010040,CCOc1cccc(NC(=O)c2cc3cnn(CC)c3nc2C)c1,train,8,0,1,218501
pos,POS-C010041,CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,train,8,0,1,539149
pos,POS-C010042,CCOc1cccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(F)cc3)CC2)c1,train,5,0,1,539604
pos,POS-C010046,CCOc1cccc2cc(C(N)=O)c(=Nc3ccc(-c4ccccc4)cc3)oc12,train,4,0,1,362334
pos,POS-C010047,CCOc1cccc2sc(N(CCCN(C)C)C(=O)c3ccco3)nc12,train,8,0,1,262376
pos,POS-C010048,CCOc1cccc2sc(N(CCCN3CCOCC3)C(=O)C3CCCCC3)nc12,train,8,0,1,360594
pos,POS-C010049,CCOc1cccc2sc(N(CCn3nc(C)cc3C)C(=O)c3cccs3)nc12,train,5,0,1,313773
pos,POS-C010052,CCOc1cccc2sc(NCCCn3ccnc3)nc12,train,8,0,1,101227
pos,POS-C010055,CCOc1ccccc1-c1nc(-c2ccncn2)no1,train,8,0,1,58202
pos,POS-C010056,CCOc1ccccc1-c1nn2c(-c3ccncc3)nnc2s1,train,8,0,1,119539
pos,POS-C010057,CCOc1ccccc1-c1nn2c(CN3CCOCC3)nnc2s1,train,8,0,1,140231
pos,POS-C010058,CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1,train,13,0,2,472273
pos,POS-C010059,CCOc1ccccc1-c1noc(CN2C(=O)C(C)Oc3ccccc32)n1,train,8,0,1,482148
pos,POS-C010060,CCOc1ccccc1-c1noc(Cn2cnc3c(cnn3-c3ccc(CC)cc3)c2=O)n1,train,5,0,1,364141
pos,POS-C010061,CCOc1ccccc1-n1ccnc(NCCc2ccc(Cl)cc2)c1=O,train,8,0,1,482352
pos,POS-C010063,CCOc1ccccc1/C=N/NC(=O)Nc1ccc(OC)cc1,train,8,0,1,175830
pos,POS-C010064,CCOc1ccccc1/C=N/NC(=O)c1cc2ccccc2nc1C,train,8,0,1,280086
pos,POS-C010065,CCOc1ccccc1/C=N/NC(=O)c1ccc(Cl)s1,train,5,0,1,58847
pos,POS-C010066,CCOc1ccccc1/C=N/NC(=O)c1sc(N)nc1C,train,8,0,1,67151
pos,POS-C010067,CCOc1ccccc1C(=O)N(C)C1CN(c2ccccn2)C1,train,8,0,1,530549
pos,POS-C010068,CCOc1ccccc1C(=O)N(C)Cc1nc(C(C)OCC(C)C)no1,train,8,0,1,270236
pos,POS-C010069,CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(C(F)(F)F)c1,train,5,0,1,486709
pos,POS-C010070,CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1ccccc1OC,train,8,0,1,317810
pos,POS-C010073,CCOc1ccccc1C(=O)N1CCC(c2nc(C3CC3)n[nH]2)CC1,train,8,0,1,265469
pos,POS-C010074,CCOc1ccccc1C(=O)N1CCC(c2nnc(-c3ccsc3)o2)CC1,train,8,0,1,285054
pos,POS-C010076,CCOc1ccccc1C(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1,train,8,0,1,530269
pos,POS-C010077,CCOc1ccccc1C(=O)N1CCCC1C(=O)NC(C)c1cn(C)nc1C,train,5,0,1,324260
pos,POS-C010078,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCCc1ccc(O)cc1,train,7,0,1,545737
pos,POS-C010079,CCOc1ccccc1C(=O)N1CCCC1C(=O)NCc1nc2ccccc2n1CC,train,8,0,1,549324
pos,POS-C010082,CCOc1ccccc1C(=O)N1CCN(C(=O)c2cnc3sccn3c2=O)CC1,train,5,0,1,283450
pos,POS-C010084,CCOc1ccccc1C(=O)N1CCN(CC(O)C2CC2)CC1,train,8,0,1,477209
pos,POS-C010085,CCOc1ccccc1C(=O)N1CCN(Cc2nc(C(C)C)no2)CC1,train,8,0,1,269258
pos,POS-C010086,CCOc1ccccc1C(=O)N1CCN(c2nccn2-c2ccccc2F)CC1,train,8,0,1,335721
pos,POS-C010087,CCOc1ccccc1C(=O)N1CCOC2CCCCC21,train,8,0,1,191710
pos,POS-C010088,CCOc1ccccc1C(=O)N1CCSC(c2cccs2)CC1,train,8,0,1,530783
pos,POS-C010089,CCOc1ccccc1C(=O)N1CCc2c(cccc2S(=O)(=O)NC)C1,train,8,0,1,479850
pos,POS-C010091,CCOc1ccccc1C(=O)NC(C)Cc1cc2ccccc2o1,train,8,0,1,285738
pos,POS-C010092,CCOc1ccccc1C(=O)NCC(=O)N1CCC(c2nncn2CC)CC1,train,8,0,1,298255
pos,POS-C010093,CCOc1ccccc1C(=O)NCC(=O)NC1CC(c2ccccc2)C1,train,5,0,1,487729
pos,POS-C010094,CCOc1ccccc1C(=O)NCC(C)(C)c1ccsc1,train,8,0,1,185341
pos,POS-C010095,CCOc1ccccc1C(=O)NCC(C)(O)c1cc2ccccc2o1,train,5,0,1,285909
pos,POS-C010096,CCOc1ccccc1C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12,train,5,0,1,385103
pos,POS-C010098,CCOc1ccccc1C(=O)NCC1(c2cccs2)CC1,train,5,0,1,177943
pos,POS-C010102,CCOc1ccccc1C(=O)NCCc1nc(-c2ccco2)cn1C,train,8,0,1,256447
pos,POS-C010103,CCOc1ccccc1C(=O)NCCn1nc(-c2ccncc2)c2c1CCCC2,train,8,0,1,356012
pos,POS-C010104,CCOc1ccccc1C(=O)NCc1cc(-c2ccncc2)nn1C,train,7,0,1,254040
pos,POS-C010106,CCOc1ccccc1C(=O)NN1C(=O)C2CC=CCC2C1=O,train,5,0,1,171718
pos,POS-C010107,CCOc1ccccc1C(=O)Nc1cc(N2CCCS2(=O)=O)ccc1OC,train,8,0,1,259392
pos,POS-C010108,CCOc1ccccc1C(=O)Nc1ccc(-c2ccn[nH]2)cc1,train,8,0,1,207072
pos,POS-C010109,CCOc1ccccc1C(=O)Nc1ccc(-n2c(C)nc3ncccc3c2=O)cc1,train,6,0,1,349377
pos,POS-C010110,CCOc1ccccc1C(=O)Nc1ccc(C)c(N2CCCC2=O)c1,train,8,0,1,483366
pos,POS-C010111,CCOc1ccccc1C(=O)Nc1ccc2c(c1)CCCN2C(=O)C1CC1,train,8,0,1,337636
pos,POS-C010112,CCOc1ccccc1C(=O)Nc1cccc(-n2c(C)nc3ccccc3c2=O)c1,train,7,0,1,548624
pos,POS-C010113,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)C2CC2)c1C,train,8,0,1,483317
pos,POS-C010117,CCOc1ccccc1C1C=C(C(=O)O)Nc2c(C(=O)Nc3cccc(C)c3)cnn21,train,5,0,1,491948
pos,POS-C010118,CCOc1ccccc1C1SCC(=O)N1c1nccs1,train,8,0,1,61538
pos,POS-C010119,CCOc1ccccc1CCC(=O)N1CC(OC)CC1C(=O)OC,train,8,0,1,531619
pos,POS-C010121,CCOc1ccccc1CCNC(=O)C1CCc2nc(C)nn2C1,train,7,0,1,476445
pos,POS-C010122,CCOc1ccccc1CN1CCN(c2ccc(Cl)cc2)CC1,train,8,0,1,261232
pos,POS-C010124,CCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1,train,5,0,1,368173
pos,POS-C010127,CCOc1ccccc1CNC(=O)N1CCCOC(C)C1,train,8,0,1,152460
pos,POS-C010129,CCOc1ccccc1CNC(=O)[C@H]1C[C@@H](C)[C@H](C(=O)O)O1,train,5,0,1,147563
pos,POS-C010130,CCOc1ccccc1CNC1CCN(c2ccc(C(=O)NC3CC3)cn2)C1,train,8,0,1,343340
pos,POS-C010132,CCOc1ccccc1CNc1ccc(NC(=O)c2ccco2)c(OC)c1,train,8,0,1,542153
pos,POS-C010135,CCOc1ccccc1N1CCN(C(=O)[C@H]2CCCC(=O)N2)CC1,train,5,0,1,233216
pos,POS-C010136,CCOc1ccccc1N1CCN(c2ncncc2-c2nc(-c3cccs3)no2)CC1,train,8,0,1,334767
pos,POS-C010137,CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,train,10,0,1,541557
pos,POS-C010140,CCOc1ccccc1NC(=O)CN1CCC(NC(=O)c2ccoc2C)CC1,train,8,0,1,323119
pos,POS-C010141,CCOc1ccccc1NC(=O)CN1CCC(c2nnc(-c3ccc(F)cc3)o2)CC1,train,4,0,1,354624
pos,POS-C010142,CCOc1ccccc1NC(=O)Cc1ccc(-c2ccccc2)cc1,train,8,0,1,333124
pos,POS-C010143,CCOc1ccccc1NC(=O)Cc1csc2nc(-c3ccc(OC)c(OC)c3)cn12,train,7,0,1,352485
pos,POS-C010144,CCOc1ccccc1NC(=O)Cn1c(=O)nc(-c2ccccc2F)c2cc(Cl)ccc21,train,8,0,1,493447
pos,POS-C010145,CCOc1ccccc1NC(=O)Cn1cnc2c(cnn2C)c1=O,train,5,0,1,132003
pos,POS-C010146,CCOc1ccccc1NC(=O)Cn1nc(C(F)(F)F)n(C)c1=O,train,8,0,1,63636
pos,POS-C010150,CCOc1ccccc1NC(=O)N(Cc1ccco1)C1CCOCC1,train,5,0,1,264438
pos,POS-C010151,CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cccnc3)no2)C1,train,8,0,1,487606
pos,POS-C010152,CCOc1ccccc1NC(=O)N1CC2CN(S(=O)(=O)c3ccc(C)cc3)CC(C1)O2,train,8,0,1,342281
pos,POS-C010153,CCOc1ccccc1NC(=O)N1CCC(N2CCC(OC)C2)CC1,train,8,0,1,271963
pos,POS-C010154,CCOc1ccccc1NC(=O)N1CCC(Oc2ccc(C)cn2)C1,train,8,0,1,262268
pos,POS-C010155,CCOc1ccccc1NC(=O)N1CCC(n2cc(COC)nn2)C1,train,5,0,1,191470
pos,POS-C010157,CCOc1ccccc1NC(=O)N1CCN(c2ccc(Nc3cccnc3)nn2)CC1,train,8,0,1,340237
pos,POS-C010158,CCOc1ccccc1NC(=O)NCC1(O)CSCCSC1,train,5,0,1,460244
pos,POS-C010159,CCOc1ccccc1NC(=O)NCC1CC(=O)N(c2ccc(Cl)cc2)C1,train,5,0,1,286130
pos,POS-C010160,CCOc1ccccc1NC(=O)NCCC(CCO)c1cccs1,train,8,0,1,231089
pos,POS-C010163,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccnn2C)o1,train,8,0,1,219201
pos,POS-C010164,CCOc1ccccc1NC(=O)Nc1cn(CC)c2ccccc12,train,5,0,1,256059
pos,POS-C010166,CCOc1ccccc1NC(=O)c1cc(C2CCOCC2)ncn1,train,8,0,1,221272
pos,POS-C010167,CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2C(C)C)cc1,train,8,0,1,386264
pos,POS-C010169,CCOc1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1,train,8,0,1,330637
pos,POS-C010170,CCOc1ccccc1NC(=O)c1ccccc1C(=O)c1ccccc1,train,5,0,1,330911
pos,POS-C010171,CCOc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1,train,5,0,1,217976
pos,POS-C010172,CCOc1ccccc1NC(=O)c1cn(CC(=O)O)nn1,train,5,0,1,42469
pos,POS-C010175,CCOc1ccccc1OCC(=O)N/N=C/c1c(C)n(Cc2ccccc2)c2ccccc12,train,8,0,1,392026
pos,POS-C010176,CCOc1ccccc1OCC(=O)N/N=C1\N=C(N)c2ccccc21,train,16,0,2,529300
pos,POS-C010177,CCOc1ccccc1OCCCCCc1c(C)n[nH]c1C,train,16,0,2,234714
pos,POS-C010178,CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1,train,16,0,1,299079
pos,POS-C010179,CCOc1ccccc1O[C@H](c1ccccc1)[C@H]1CNCCO1,train,16,0,1,535296
pos,POS-C010181,CCOc1ccccc1S(=O)(=O)N1CCC(Oc2ncc(F)cn2)CC1,train,5,0,1,179432
pos,POS-C010182,CCOc1ccccc1S(=O)(=O)N1CCCC(c2cnn(C)c2)C1,train,8,0,1,190487
pos,POS-C010183,CCOc1ccccc1S(=O)(=O)NCC1CCN(c2ccccn2)CC1,train,8,0,1,535913
pos,POS-C010184,CCOc1ccccc1S(=O)(=O)NCCn1ccn2nccc12,train,8,0,1,100946
pos,POS-C010185,CCOc1ccccc1S(=O)(=O)NCc1cc(C2CC2)n(C)n1,train,8,0,1,145891
pos,POS-C010187,CCOc1ccccc1S(=O)(=O)Nc1cccc(-c2nc3cccnc3s2)c1C,train,8,0,1,307300
pos,POS-C010188,CCOc1ccccc1S(=O)(=O)Nc1cnc2ccnn2c1,train,5,0,1,62119
pos,POS-C010189,CCOc1cccnc1C(=O)N1CCC(Cc2ccncc2)C1,train,8,0,1,530460
pos,POS-C010190,CCOc1cccnc1N1CCN(c2cc(C)ncn2)CC1,train,8,0,1,146299
pos,POS-C010191,CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1,train,8,0,1,373390
pos,POS-C010192,CCOc1ccnc(NC2CCC(C(N)=O)CC2)n1,train,8,0,1,51426
pos,POS-C010194,CCOc1ccnc2c1c(=O)n(CC(=O)Nc1ccccc1F)c(=O)n2C,train,5,0,1,206700
pos,POS-C010196,CCOc1ccncc1S(=O)(=O)N1CCCN(C(C)=O)CC1,train,8,0,1,455322
pos,POS-C010197,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCN(C(=O)c2ccco2)CC1,train,8,0,1,310732
pos,POS-C010198,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCC1CCCO1,train,8,0,1,179409
pos,POS-C010199,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1,train,10,0,1,522650
pos,POS-C010203,CCOc1cn(C)c(C(=O)NCCc2ccc(F)cc2)cc1=O,train,7,0,1,174779
pos,POS-C010205,CCOc1cn(C)c(C(=O)Nc2ccccc2CC)cc1=O,train,8,0,1,179932
pos,POS-C010206,CCOc1cn2c(cc1=O)C(=O)N(CCNC(=O)c1ccccc1C)CC2,train,8,0,1,289943
pos,POS-C010207,CCOc1cnc(-c2noc(C3(O)CCCCC3)n2)cn1,train,8,0,1,72357
pos,POS-C010211,CCOc1coc(C(=O)Nc2cc(C)ccc2OC)cc1=O,train,5,0,1,132957
pos,POS-C010212,CCOc1nc(-c2ccccc2)ccc1-c1noc(-c2ccco2)n1,train,8,0,1,240331
pos,POS-C010213,CCOc1nc(C(=O)N(CC)c2ccc(Br)cn2)co1,train,8,0,1,40998
pos,POS-C010214,CCOc1nc(C(=O)N2CCCC3(C=Cc4ccccc4O3)C2)co1,train,8,0,1,252944
pos,POS-C010215,CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N,train,5,0,1,219321
pos,POS-C010216,CCOc1nc(NCc2cc(C)nc(N3CCCC3)c2)ncc1Cl,train,8,0,1,185954
pos,POS-C010217,CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12,train,8,0,1,290787
pos,POS-C010218,CCOc1nc(SCCOc2ccccc2)nc(N(C)C)n1,train,8,0,1,106495
pos,POS-C010219,CCOc1nc2c(c(-c3ccccc3)c1C#N)Cc1ccccc1-2,train,5,0,1,303605
pos,POS-C010221,CCOc1nc2ccc(C(=O)NCC3CCCO3)cc2[nH]1,train,5,0,1,103207
pos,POS-C010222,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1,train,16,0,1,373799
pos,POS-C010224,CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,16,0,1,554612
pos,POS-C010226,CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1,train,16,0,1,405121
pos,POS-C010228,CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2,train,8,0,1,313807
pos,POS-C010230,CCOc1ncc(NC(=O)c2ccc(OC)c(OC)c2)c(N(C)C)n1,train,8,0,1,526017
pos,POS-C010231,CCOc1ncc(NC(=O)c2ccc(Oc3ncccn3)cc2)c(OCC)n1,train,8,0,1,250385
pos,POS-C010232,CCOc1ncc(NS(=O)(=O)Cc2ccccc2F)cn1,train,8,0,1,41760
pos,POS-C010233,CCOc1nccc(C)c1C(=O)O,train,8,0,1,440544
pos,POS-C010236,CCOc1ncccc1C(=O)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1,train,8,0,1,320565
pos,POS-C010237,CCOc1ncccc1C(=O)N1CCC(Oc2ccc(C)nn2)C1,train,8,0,1,469447
pos,POS-C010239,CCOc1ncccc1C(=O)N1CCN(C(=O)c2cccnc2OCC)C(C)C1,train,1,0,1,322158
pos,POS-C010242,CCOc1ncccc1C(=O)Nc1c(C)nc2scc(C)n2c1=O,train,8,0,1,128458
pos,POS-C010244,CCOc1ncccc1CN(C)C(=O)C1(c2ccccc2)CC1,train,8,0,1,259010
pos,POS-C010245,CCOc1ncccc1CN(C)C(=O)CC1CCN(C(C)=O)CC1,train,8,0,1,236119
pos,POS-C010246,CCOc1ncccc1CN(C)C(=O)Cc1c(C)noc1C,train,8,0,1,145560
pos,POS-C010248,CCOc1ncccc1CN(C)C(=O)c1ccc(Br)o1,train,8,0,1,62670
pos,POS-C010249,CCOc1ncccc1CN(C)C(=O)c1ccc(OC)nc1,train,8,0,1,138596
pos,POS-C010252,CCOc1ncccc1CN(C)C(=O)c1ccc2ccccc2n1,train,8,0,1,249279
pos,POS-C010254,CCOc1ncccc1CN(C)S(=O)(=O)c1cccnc1,train,8,0,1,69238
pos,POS-C010255,CCOc1ncccc1CNC(=O)C1(c2ccc(OC)cc2)CC1,train,8,0,1,259166
pos,POS-C010256,CCOc1ncccc1CNC(=O)C1CCc2nc(C)[nH]c2C1,train,8,0,1,188092
pos,POS-C010257,CCOc1ncccc1CNC(=O)N1CCNC(=O)C1C,train,5,0,1,75881
pos,POS-C010259,CCOc1ncccc1CNC(=O)c1cc(F)ccc1Cl,train,8,0,1,512628
pos,POS-C010260,CCOc1ncccc1CNC(=O)c1n[nH]c2c1CCCC2,train,8,0,1,519535
pos,POS-C010262,CCOc1ncccc1CNS(=O)(=O)Cc1ccccc1,train,8,0,1,99321
pos,POS-C010263,CCOc1ncccc1NC(=O)N1CCN(CC(F)(F)F)C(C)C1,train,16,0,1,107994
pos,POS-C010264,CCOc1ncccc1NC(=O)N1CCn2nc(C(C)(C)C)cc2C1,train,8,0,1,233788
pos,POS-C010265,CCOc1ncccc1NC(=O)c1cnn2ccc(C)nc12,train,8,0,1,512958
pos,POS-C010267,CCOc1nccn2c(CNC(=O)C3(c4cccs4)CCCC3)nnc12,train,8,0,1,222255
pos,POS-C010268,CCOc1nccn2c(CNC(=O)c3ccc(C(C)=O)cc3)nnc12,train,13,0,1,169042
pos,POS-C010269,CCOc1nccnc1N1CCC(N(C)C(=O)c2ccnn2C)C1,train,8,0,1,149800
pos,POS-C010272,CCOc1nccnc1N1CCC(NS(=O)(=O)c2cccnc2)C1,train,8,0,1,104215
pos,POS-C010273,CCOc1nccnc1NC1CCN(C(=O)Cc2cccs2)CC1,train,9,0,1,188249
pos,POS-C010275,CCOc1ncnc2c1CN(CCc1cnn(CC)c1)CC2,train,8,0,1,151275
pos,POS-C010276,CCOc1nn(-c2ncc(CC)cn2)c(C)c1Oc1ccccc1Br,train,8,0,1,212253
pos,POS-C010278,CCOc1nn(CC)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,train,8,0,1,526001
pos,POS-C010279,CCOc1nn(CC)cc1C(=O)N1CCN(c2ccccc2OC)CC1,train,7,0,1,269274
pos,POS-C010280,CCOc1nn(CC)cc1C(=O)NCCc1ccc(OC)c(OC)c1,train,8,0,1,476821
pos,POS-C010281,CCOc1nn(CC)cc1C(=O)NCc1ccc(Cl)cc1,train,8,0,1,98307
pos,POS-C010283,CCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12,train,8,0,1,322020
pos,POS-C010284,CCOc1oc(C)nc1C(=O)O,train,5,0,1,434676
pos,POS-C010285,CCS(=O)(=O)C1CCN(C(=O)c2cnccc2Oc2ccccc2)CC1,train,8,0,1,479837
pos,POS-C010286,CCS(=O)(=O)C1CN(S(=O)(=O)N2CCCCC2)C1,train,8,0,1,6064
pos,POS-C010287,CCS(=O)(=O)CC(=O)N1CCCC1c1cccc(F)c1,train,8,0,1,510535
pos,POS-C010288,CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,train,13,0,1,435911
pos,POS-C010289,CCS(=O)(=O)N(C)C1CCN(C(=O)c2cccc(C#N)c2)CC1,train,5,0,1,145700
pos,POS-C010290,CCS(=O)(=O)N(C)C1CCN(C(=O)c2nc(-c3ccccc3)oc2C2CC2)CC1,train,8,0,1,323147
pos,POS-C010291,CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,train,29,0,1,132356
pos,POS-C010292,CCS(=O)(=O)N1CC2CN(c3cc(=O)n(C)c(=O)[nH]3)CC2C1,train,8,0,1,51739
pos,POS-C010293,CCS(=O)(=O)N1CCC(C(=O)N2CCc3cc(F)ccc32)CC1,train,5,0,1,145161
pos,POS-C010294,CCS(=O)(=O)N1CCC(C(=O)NCCN2C(C)CCCC2C)CC1,train,16,0,1,197904
pos,POS-C010295,CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,train,15,0,1,497104
pos,POS-C010296,CCS(=O)(=O)N1CCC(NC(=O)C2(c3ccccc3OC)CC2)CC1,train,8,0,1,234989
pos,POS-C010297,CCS(=O)(=O)N1CCC(NC(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)CC1,train,8,0,1,299665
pos,POS-C010299,CCS(=O)(=O)N1CCC(NC(=O)NCc2cccc(Oc3ccccc3)c2)CC1,train,8,0,1,323155
pos,POS-C010301,CCS(=O)(=O)N1CCCc2cc(NC(=O)COc3ccccc3OC)ccc21,train,8,0,1,292825
pos,POS-C010302,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3cc(-c4ccc(F)cc4)nn3C)ccc21,train,8,0,1,335762
pos,POS-C010303,CCS(=O)(=O)N1CCCc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,train,8,0,1,478794
pos,POS-C010304,CCS(=O)(=O)N1CCCc2ccc(NC(=O)C3CCCC3)cc21,train,8,0,1,192818
pos,POS-C010305,CCS(=O)(=O)N1CCN(C(=O)C2(c3ccccc3)CC2)CC1,train,8,0,1,148423
pos,POS-C010306,CCS(=O)(=O)N1CCN(C(=O)C2COCCO2)CC1,train,8,0,1,19097
pos,POS-C010308,CCS(=O)(=O)N1CCN(C(=O)NC2CCOC(C)(C)C2)CC1,train,5,0,1,79996
pos,POS-C010309,CCS(=O)(=O)N1CCN(C(=O)c2nccc3ccccc23)CC1,train,8,0,1,138819
pos,POS-C010310,CCS(=O)(=O)N1CCN(C(C(=O)O)c2ccccc2)CC1,train,8,0,1,75483
pos,POS-C010313,CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1,train,16,0,1,298370
pos,POS-C010314,CCS(=O)(=O)N1CCN(c2ccncc2F)C(C)C1,train,8,0,1,31252
pos,POS-C010315,CCS(=O)(=O)N1CCN(c2ncnc3c2nnn3Cc2ccccc2)CC1,train,8,0,1,185134
pos,POS-C010316,CCS(=O)(=O)N1CCN(c2nnc(-c3cccn3C)n2C)CC1,train,8,0,1,78453
pos,POS-C010317,CCS(=O)(=O)N1CCN=C1SCc1c(F)cccc1Cl,train,5,0,1,449724
pos,POS-C010318,CCS(=O)(=O)NC(C)c1cc2n(n1)CCCC2,train,8,0,1,18691
pos,POS-C010319,CCS(=O)(=O)NC1CCN(C(=O)c2ccc(F)cc2)C1,train,5,0,1,46755
pos,POS-C010320,CCS(=O)(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1,train,8,0,1,31813
pos,POS-C010322,CCS(=O)(=O)NCC1CCN(Cc2ccsc2)CC1,train,8,0,1,52692
pos,POS-C010323,CCS(=O)(=O)NCCCn1nc(-c2ccco2)ccc1=O,train,13,0,1,47183
pos,POS-C010324,CCS(=O)(=O)NCCN1CC(=O)NC2CCCCC21,train,5,0,1,33856
pos,POS-C010325,CCS(=O)(=O)NCCn1nc(-c2ccsc2)cc1C1CC1,train,8,0,1,73519
pos,POS-C010326,CCS(=O)(=O)Nc1ccc(NC(=O)NC2C(C)C(OC)C23CCC3)cc1C,train,8,0,1,272000
pos,POS-C010327,CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1,train,5,0,1,330111
pos,POS-C010328,CCS(=O)(=O)Nc1ccc2[nH]c(O)c(C(=Nc3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1,train,5,0,1,402817
pos,POS-C010329,CCS(=O)(=O)Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2,train,8,0,1,217736
pos,POS-C010330,CCS(=O)(=O)Nc1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1,train,6,0,1,299890
pos,POS-C010331,CCS(=O)(=O)c1c[nH]c(=O)c(C(=O)N2CCCc3ccccc32)c1,train,8,0,1,171748
pos,POS-C010333,CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3c(OC)cccc3OC)cc2)nn1,train,5,0,1,311449
pos,POS-C010334,CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ccccc3Br)cc2)nn1,train,5,0,1,240811
pos,POS-C010335,CCS(=O)(=O)c1ccc(C(=O)N2CCCC2CN2CCCCC2)cc1,train,8,0,1,271284
pos,POS-C010336,CCS(=O)(=O)c1ccc(C(C)NC(=O)C2(c3cccc(C)c3)CCC2)cc1,train,8,0,1,342705
pos,POS-C010339,CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1,train,8,0,1,373526
pos,POS-C010340,CCS(=O)(=O)c1ccc(CNC(=O)N2CCC2)s1,train,5,0,1,17441
pos,POS-C010343,CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1,train,5,0,1,240697
pos,POS-C010344,CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1,train,5,0,1,399213
pos,POS-C010346,CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccc3c(c2)OCO3)s1,train,4,0,1,282719
pos,POS-C010348,CCSC(C)c1nc(N)nc(Nc2ccccc2OC)n1,train,8,0,1,74410
pos,POS-C010349,CCSC1=NC2(CCNCC2)N=C1c1ccc(C(C)(C)C)cc1,train,16,0,1,270442
pos,POS-C010351,CCSC1=NCCN1C(=O)c1ccc(C(F)(F)F)cc1,train,7,0,1,39868
pos,POS-C010353,CCSC1=NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1,train,8,0,1,47139
pos,POS-C010354,CCSC1=NCN(Cc2cccs2)CN1,train,16,0,1,5026
pos,POS-C010355,CCSC1CCCC(NC(=O)c2cncnc2)C1,train,5,0,1,50459
pos,POS-C010356,CCSC1CCCCN(C(=O)CN2C(=O)Cc3ccccc32)C1,train,8,0,1,531367
pos,POS-C010358,CCSCCC(NC(=O)c1ccccc1)C(=O)O,train,5,0,1,47747
pos,POS-C010360,CCSCc1nnc2sc(Cc3ccccc3OC)nn12,train,8,0,1,67396
pos,POS-C010362,CCSc1ccc(C(=O)N2CC(=O)Nc3ccccc32)cc1,train,8,0,1,164684
pos,POS-C010363,CCSc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1,train,14,0,2,162567
pos,POS-C010366,CCSc1ccccc1C(=O)N1CC(Oc2ccnc(C)c2)C1,train,5,0,1,217237
pos,POS-C010367,CCSc1ccccc1C(=O)N1CCC(n2cc(NC(C)=O)cn2)C1,train,8,0,1,475674
pos,POS-C010368,CCSc1ccccc1C(=O)N1CCN(c2nccn2CC)CC1,train,5,0,1,232113
pos,POS-C010369,CCSc1ccccc1C(=O)NCC1(c2ccsc2)CC1,train,8,0,1,524337
pos,POS-C010371,CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1,train,10,0,2,504092
pos,POS-C010372,CCSc1nc(=O)n(CCc2ccccc2)c2c1CCC2,train,8,0,1,469141
pos,POS-C010373,CCSc1nc(=S)n(-c2ccccc2)c(C)c1C(C)=O,train,8,0,1,457440
pos,POS-C010376,CCSc1nc2ccc(NS(=O)(=O)c3ccccc3Cl)cc2s1,train,5,0,1,85260
pos,POS-C010377,CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1,train,10,0,1,469971
pos,POS-C010379,CCSc1ncc(C(=O)c2c(OC)ccc(F)c2F)c(N)n1,train,16,0,1,59176
pos,POS-C010380,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)NCc2ccc(C)cc2)n1,train,5,0,1,322635
pos,POS-C010384,CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,train,5,0,1,366231
pos,POS-C010386,CCSc1ncc(Cl)c(C(=O)NCCC(=O)OC)n1,train,5,0,1,15468
pos,POS-C010387,CCSc1nnc(NC(=O)C(CC)c2ccccc2)s1,train,8,0,1,69590
pos,POS-C010388,CCSc1nnc(NC(=O)C2(c3ccccc3)CCCC2)s1,train,8,0,1,463052
pos,POS-C010389,CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,train,8,0,1,454225
pos,POS-C010390,CCSc1nnc(NC(=O)C2CCC(=O)N2S(=O)(=O)c2ccc(C)cc2)s1,train,5,0,1,462798
pos,POS-C010393,CCSc1nnc(NC(=O)Cc2cccc3ccccc23)s1,train,5,0,1,124571
pos,POS-C010394,CCSc1nnc(NC(=O)c2cncc(Br)c2)s1,train,5,0,1,8781
pos,POS-C010395,CCSc1nnc2c(n1)OC(c1cn(C(C)=O)nc1-c1ccccc1)N(C(C)=O)c1ccccc1-2,train,5,0,1,374716
pos,POS-C010397,CC[C@@H](C)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O,train,8,0,1,403834
pos,POS-C010398,CC[C@@H](C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12,train,8,0,1,232290
pos,POS-C010399,CC[C@@H](C)[C@@H](CO)NC(=O)C1CC(=O)N(c2n[nH]c3ccccc23)C1,train,8,0,1,231764
pos,POS-C010400,CC[C@@H](C)[C@@H](CO)NC(=O)C1CCCN(c2nc(C)cc(C)n2)C1,train,8,0,1,237811
pos,POS-C010401,CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c(C)[nH]c2cc(=O)[nH]n2c1=O,train,5,0,1,152975
pos,POS-C010403,CC[C@@H](C)[C@@H](CO)NC(=O)Cn1nc2c(cc1=O)CCCCC2,train,5,0,1,196521
pos,POS-C010404,CC[C@@H](C)[C@@H](CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,train,8,0,1,459727
pos,POS-C010405,CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc(Nc2ncccn2)cc1,train,5,0,1,187870
pos,POS-C010406,CC[C@@H](C)[C@@H](CO)NC(=O)c1ccc2ccn(C)c2c1,train,5,0,1,463893
pos,POS-C010408,CC[C@@H](C)[C@@H](N)C(=O)O,train,4,0,1,429066
pos,POS-C010411,CC[C@@H](C)[C@H](N)C(=O)O,train,4,0,1,429044
pos,POS-C010412,CC[C@@H](C)[C@H](NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O,train,5,0,1,344420
pos,POS-C010413,CC[C@@H](C)[C@H](NC(=O)CCc1nc(-c2ccc3cc[nH]c3c2)no1)C(=O)O,train,5,0,1,260469
pos,POS-C010414,CC[C@@H](C)[C@H](NC(=O)CCc1nc(-c2cccc3[nH]ccc23)no1)C(=O)O,train,5,0,1,260474
pos,POS-C010415,CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O,train,8,0,1,378631
pos,POS-C010417,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)OCCCO2)C(=O)O,train,5,0,1,470780
pos,POS-C010418,CC[C@@H](C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O,train,5,0,1,151029
pos,POS-C010419,CC[C@@H](C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O,train,5,0,1,194654
pos,POS-C010420,CC[C@@H](C)[C@H](NC(=O)N1CCN(C(=O)N[C@@H](C(=O)OC)[C@@H](C)CC)CC1)C(=O)OC,train,8,0,1,302299
pos,POS-C010421,CC[C@@H](C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O,train,5,0,1,297063
pos,POS-C010422,CC[C@@H](C)[C@H](NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)O,train,5,0,1,371057
pos,POS-C010423,CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,5,0,1,267357
pos,POS-C010425,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O,train,5,0,1,144180
pos,POS-C010426,CC[C@@H](C)[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,train,5,0,1,142477
pos,POS-C010429,CC[C@@H](C)[C@H](NC(=O)c1sc(C)nc1C)C(=O)O,train,5,0,1,31405
pos,POS-C010430,CC[C@@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,train,8,0,1,414737
pos,POS-C010431,CC[C@@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](CC(C)C)C(=O)N1C,train,5,0,1,415671
pos,POS-C010432,CC[C@@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N1C,train,8,0,1,417042
pos,POS-C010434,CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,train,5,0,1,294864
pos,POS-C010435,CC[C@@H](CO)NCCN[C@@H](CC)CO,train,13,0,1,447373
pos,POS-C010436,CC[C@@H](N)CNc1ccnc(-c2cc(-c3cnn(C)c3)ccc2O)n1,train,5,0,1,226259
pos,POS-C010438,CC[C@@H](Oc1nc(Oc2cc(C)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O,train,8,0,1,350580
pos,POS-C010439,CC[C@@H]([C@H](C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@@H]5CO[C@@](Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,train,7,0,1,417207
pos,POS-C010440,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](Cl)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC,train,13,0,1,499868
pos,POS-C010441,CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCC(N5CCN(CC6CC6)CC5)CC4)cc3OC)nc2N1C(C)C,train,4,0,1,414495
pos,POS-C010443,CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)O)cc3OC)nc2N1C(C)C,train,8,0,1,295671
pos,POS-C010444,CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12,train,16,0,1,174601
pos,POS-C010445,CC[C@@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,train,8,0,1,490841
pos,POS-C010447,CC[C@@H]1C[C@H]1NS(=O)(=O)c1cnc2cccnn12,train,8,0,1,16016
pos,POS-C010448,CC[C@@H]1C[C@H]1NS(=O)(=O)c1cnn2ncccc12,train,1,0,1,16007
pos,POS-C010449,CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](C)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1,train,5,0,1,420210
pos,POS-C010450,CC[C@@H]1C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O1,train,5,0,1,421133
pos,POS-C010451,CC[C@@H]1OCC[C@H]1NC(=O)Nc1nnn(C(C)C)n1,train,8,0,1,19156
pos,POS-C010452,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,train,8,0,1,419651
pos,POS-C010454,CC[C@@H]1[C@H]2CCCCN3C(=O)C[C@H]([C@@H]4[C@H]1OC(=O)[C@H]4C)[C@@H]23,train,6,0,1,471307
pos,POS-C010456,CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@H](C[C@H]3[C@@H]2C[C@H](C)C(=O)O2)[C@@H]2[C@H]1OC(=O)[C@H]2C,train,5,0,1,346569
pos,POS-C010460,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C,train,4,0,1,550321
pos,POS-C010462,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Si](C)(C)C,train,5,0,1,378778
pos,POS-C010464,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1,train,5,0,1,276776
pos,POS-C010467,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,train,4,0,1,275573
pos,POS-C010468,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OC)ccc3nc2-1,train,8,0,1,305542
pos,POS-C010469,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,train,11,0,1,275508
pos,POS-C010470,CC[C@@]1(O)C[C@H](O[C@H]2C[C@H](N(C)C)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,train,5,0,1,499668
pos,POS-C010471,CC[C@@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2[nH]ncc21,train,7,0,1,289268
pos,POS-C010472,CC[C@@]12C=C(C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)[C@H]42,train,5,0,1,286831
pos,POS-C010474,CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@](C)(O)[C@H](OC(C)=O)[C@H]2CO1,train,8,0,1,322713
pos,POS-C010475,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,8,0,1,356564
pos,POS-C010478,CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,train,5,0,1,548259
pos,POS-C010479,CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21,train,21,0,1,372498
pos,POS-C010480,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,12,0,1,421861
pos,POS-C010481,CC[C@H](C)C[C@H](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,train,8,0,1,425122
pos,POS-C010482,CC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21,train,5,0,1,340389
pos,POS-C010484,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](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)C,train,6,0,1,419311
pos,POS-C010485,CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1coc(C)n1,train,5,0,1,395365
pos,POS-C010487,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,8,0,1,421894
pos,POS-C010488,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,17,0,1,422583
pos,POS-C010490,CC[C@H](C)[C@H](N)C(=O)NCCN1CCOCC1,train,8,0,1,34144
pos,POS-C010491,CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,190170
pos,POS-C010492,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,train,5,0,1,383051
pos,POS-C010493,CC[C@H](C)[C@H](N)C(=O)O,train,10,0,1,429035
pos,POS-C010495,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,train,6,0,1,554324
pos,POS-C010496,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,5,0,1,414199
pos,POS-C010497,CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)CC(C)C,train,5,0,1,485100
pos,POS-C010499,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,train,4,0,1,422153
pos,POS-C010500,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,4,0,1,425441
pos,POS-C010501,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,train,5,0,1,401562
pos,POS-C010502,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,4,0,1,404818
pos,POS-C010503,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,4,0,1,417038
pos,POS-C010504,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1,train,5,0,1,411233
pos,POS-C010505,CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1,train,7,0,1,498840
pos,POS-C010506,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,8,0,1,418633
pos,POS-C010507,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,4,0,1,425036
pos,POS-C010509,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,train,5,0,1,418621
pos,POS-C010510,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,train,3,0,1,425861
pos,POS-C010511,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,6,0,1,425046
pos,POS-C010512,CC[C@H](C)[C@H](NC(=O)c1cnn(-c2cccnc2)c1)C(=O)O,train,5,0,1,100562
pos,POS-C010514,CC[C@H](C)[C@H](NC(C)=O)C(=O)NC1CC(c2ccc(C(F)(F)F)cc2)C1,train,8,0,1,266528
pos,POS-C010516,CC[C@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21,train,5,0,1,409172
pos,POS-C010517,CC[C@H](CC#N)OC(=O)N[C@@H](C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1,train,8,0,1,378421
pos,POS-C010518,CC[C@H](CO)NC(=O)NC1CCCN(c2ccccc2Cl)C1=O,train,5,0,1,147740
pos,POS-C010519,CC[C@H](CO)NC(=O)Nc1ccc(S(=O)(=O)NC(C)(C)C)cn1,train,8,0,1,79502
pos,POS-C010520,CC[C@H](CO)Nc1nc(N(C)Cc2ccccc2)c2ncn(C(C)C)c2n1,train,8,0,1,299557
pos,POS-C010521,CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,train,8,0,1,269467
pos,POS-C010522,CC[C@H](COc1cccnc1C1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2)CC1)N1CCCC1,train,5,0,1,411400
pos,POS-C010523,CC[C@H](N)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,train,8,0,1,522591
pos,POS-C010524,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,12,0,1,420747
pos,POS-C010525,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,8,0,1,358602
pos,POS-C010526,CC[C@H](NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1,train,8,0,1,384102
pos,POS-C010527,CC[C@H](NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,train,8,0,1,384605
pos,POS-C010528,CC[C@H](NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,train,8,0,1,374425
pos,POS-C010532,CC[C@H](O)C[C@@H]1CC[C@H]([C@@H](C)C(=O)O)O1,train,5,0,1,19207
pos,POS-C010534,CC[C@H]1C2CC3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O,train,6,0,1,296481
pos,POS-C010535,CC[C@H]1C2CC3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@H]1O,train,4,0,1,296503
pos,POS-C010536,CC[C@H]1CCC[C@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)[C@@H](C)C(=O)C2=C[C@@H]3[C@@H](C=C[C@@H]4C[C@@H](O[C@@H]5O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]5OC)C[C@@H]34)[C@@H]2CC(=O)O1,train,8,0,1,499643
pos,POS-C010537,CC[C@H]1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1,train,5,0,1,359503
pos,POS-C010538,CC[C@H]1CN2CC[C@@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,train,8,0,1,490818
pos,POS-C010539,CC[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12,train,23,0,1,296434
pos,POS-C010540,CC[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12,train,32,0,2,296426
pos,POS-C010541,CC[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,train,8,0,1,490826
pos,POS-C010543,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(O)c(OC)cc21,train,8,0,1,553211
pos,POS-C010544,CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21,train,5,0,1,404108
pos,POS-C010546,CC[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O[C@@H](C)C[C@@H]2CC[C@@H](O2)[C@@H](C)C(=O)O[C@H](CC)C[C@H]2CC[C@H](O2)[C@H](C)C(=O)O1,train,5,0,1,422012
pos,POS-C010547,CC[C@H]1NC(=O)N(c2ccc(Oc3ccc(C)c(OC)c3)nc2)C1=O,train,8,0,1,213918
pos,POS-C010548,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,13,0,2,422476
pos,POS-C010549,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO,train,8,0,1,409998
pos,POS-C010551,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2C[C@H](C)C[C@H](C)C2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,train,8,0,1,423098
pos,POS-C010554,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,5,0,1,421830
pos,POS-C010558,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O,train,14,0,1,420473
pos,POS-C010559,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O,train,16,0,1,417620
pos,POS-C010560,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@H]2OC(=O)O[C@@]21C,train,13,0,1,418657
pos,POS-C010562,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN[C@H](C)[C@@H](O)[C@]1(C)O,train,5,0,1,555727
pos,POS-C010564,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[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](O)[C@]1(C)O,train,16,0,1,418721
pos,POS-C010565,CC[C@H]1OCC[C@@H]1C(=O)N[C@H]1CCOc2ccc(OC)cc21,train,5,0,1,191909
pos,POS-C010568,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,5,0,1,497641
pos,POS-C010569,CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H]([C@H]2[C@H]5O)N3[C@@H]1O,train,15,0,1,296442
pos,POS-C010570,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,train,9,0,2,422907
pos,POS-C010571,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,train,6,0,1,499840
pos,POS-C010574,CC[C@]1(c2ccccc2)C2=C(CC(C)(C)CC2=O)Nc2[nH]ncc21,train,8,0,1,289260
pos,POS-C010576,CC[C@]12C=CCN3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32,train,8,0,1,317409
pos,POS-C010577,CC[C@]12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)[C@@H]32,train,22,0,1,258752
pos,POS-C010578,CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32,train,16,0,1,321625
pos,POS-C010579,CC[C@]12CN3CC[C@H]1C[C@H]3[C@H](c1ccnc3ccc(O)cc13)O2,train,13,0,2,258823
pos,POS-C010580,CC[S+]([O-])c1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1,train,8,0,1,276351
pos,POS-C010581,CCc1[nH]c(-c2ccccc2)nc1C(=O)O,train,7,0,1,24147
pos,POS-C010583,CCc1[nH]c(=O)c(C(=O)N2CCCC2c2cccn2C)cc1C,train,5,0,1,227473
pos,POS-C010584,CCc1[nH]c(=O)c(C(=O)NC2(CCO)CCOCC2)cc1C,train,8,0,1,152504
pos,POS-C010585,CCc1[nH]ccc1C(=O)N1CCN(C2CC2)c2ccccc21,train,5,0,1,220751
pos,POS-C010586,CCc1[nH]nc(C(=O)O)c1Cl,train,5,0,1,430092
pos,POS-C010587,CCc1[nH]nc(NC(=O)c2c(F)cccc2F)c1C,train,8,0,1,39698
pos,POS-C010588,CCc1[nH]nc(NC(=O)c2cc(C(C)(C)C)nn2C)c1C,train,8,0,1,112839
pos,POS-C010590,CCc1[nH]ncc1C(=O)O,train,8,0,1,430386
pos,POS-C010591,CCc1c(-c2ccc(C(=O)NC)nc2)cnc(N)c1-c1ccc(O)cc1,train,6,0,1,283075
pos,POS-C010593,CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1,train,4,0,1,537720
pos,POS-C010594,CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1,train,10,0,1,408317
pos,POS-C010595,CCc1c(-c2ccccc2)nc(N)c(C#N)c1-c1ccc(O)c(OC)c1,train,6,0,1,307073
pos,POS-C010596,CCc1c(-c2ccccc2)nnc2c1c(=O)[nH]c1ccccc12,train,5,0,1,240169
pos,POS-C010597,CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2,train,8,0,1,492245
pos,POS-C010598,CCc1c(C#N)c(SCc2c(C)noc2C)nc2c1C(=O)CC(C)(C)C2,train,5,0,1,289672
pos,POS-C010601,CCc1c(C(=O)N(CC)CC(=O)Nc2c(F)cccc2F)nnn1Cc1ccc(F)cc1,train,8,0,1,333642
pos,POS-C010602,CCc1c(C(=O)N/N=C/c2ccc(Cl)s2)csc1C,train,5,0,1,507211
pos,POS-C010604,CCc1c(C(=O)N2CCC2c2cccc(F)c2)cnc2c1c(=O)n(C)c(=O)n2C,train,5,0,1,310719
pos,POS-C010606,CCc1c(C(=O)N2CCOCC2CCOC)[nH]c(C)c1C(N)=O,train,5,0,1,153596
pos,POS-C010607,CCc1c(C(=O)N2CC[S+]([O-])CC2)cnn1CC(C)C,train,8,0,1,455571
pos,POS-C010608,CCc1c(C(=O)NC2CCCc3nn(C)cc32)cnn1Cc1ccccc1,train,8,0,1,320439
pos,POS-C010609,CCc1c(C(=O)NCC(C)CC(=O)O)cnn1-c1ccc(F)cc1,train,5,0,1,179370
pos,POS-C010610,CCc1c(C(=O)NCc2ccccc2)cnn1-c1ccccn1,train,8,0,1,211541
pos,POS-C010612,CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1,train,5,0,1,405240
pos,POS-C010614,CCc1c(C(=O)NNC(=O)[C@@H](O)c2cc(F)cc(F)c2)ccc(O)c1C,train,5,0,1,209277
pos,POS-C010615,CCc1c(C(=O)NNC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc(O)c1C,train,5,0,1,209282
pos,POS-C010616,CCc1c(C(=O)NNC(=S)NC2CCCCC2)csc1C,train,10,0,1,112805
pos,POS-C010617,CCc1c(C(=O)NNC(=S)NCC2CCCO2)csc1C,train,5,0,1,511367
pos,POS-C010618,CCc1c(C(=O)NNC(=S)NCc2ccccc2)csc1C,train,8,0,1,463039
pos,POS-C010619,CCc1c(C(=O)NNC(=S)Nc2ccccc2C)csc1C,train,5,0,1,463047
pos,POS-C010620,CCc1c(C(=O)Nc2ccc3ccccc3c2)nnn1-c1ccccc1,train,8,0,1,305643
pos,POS-C010621,CCc1c(C(=O)Nc2cccc(-c3nnnn3C)c2)cnn1C(C)(C)C,train,5,0,1,475927
pos,POS-C010623,CCc1c(C(=O)Nc2cccc3ccccc23)cnn1-c1ccccn1,train,8,0,1,305606
pos,POS-C010625,CCc1c(C(=O)O)ccn1C,train,5,0,1,435457
pos,POS-C010626,CCc1c(C(=O)O)cnn1-c1ccc(C)cc1,train,8,0,1,42036
pos,POS-C010627,CCc1c(C(=O)O)cnn1-c1ccc(Cl)cc1,train,8,0,1,22305
pos,POS-C010628,CCc1c(C(=O)O)cnn1-c1cccc(C)c1,train,8,0,1,41988
pos,POS-C010629,CCc1c(C(=O)O)cnn1-c1ccccc1,train,8,0,1,24099
pos,POS-C010630,CCc1c(C(=O)O)cnn1-c1ccccc1C,train,8,0,1,42060
pos,POS-C010632,CCc1c(C(=O)O)cnn1-c1ccccn1,train,8,0,1,11720
pos,POS-C010633,CCc1c(C(=O)O)cnn1C,train,8,0,1,557752
pos,POS-C010634,CCc1c(C(=O)O)cnn1C(C)(C)C,train,9,0,1,503169
pos,POS-C010635,CCc1c(C(=O)O)cnn1C1CCCC1,train,8,0,1,448320
pos,POS-C010636,CCc1c(C(=O)O)cnn1CC,train,8,0,1,558634
pos,POS-C010637,CCc1c(C(=O)O)nnn1-c1cccc(Cl)c1,train,8,0,1,447666
pos,POS-C010638,CCc1c(C(=O)O)nnn1CC,train,8,0,1,431307
pos,POS-C010641,CCc1c(C)[nH]c(SCC(=O)NC2CCCCC2)nc1=O,train,5,0,1,515002
pos,POS-C010646,CCc1c(C)nc(C)nc1N1CCN(Cc2nnc(C)o2)CC1,train,8,0,1,521281
pos,POS-C010647,CCc1c(C)nc(C)nc1N1CCN(c2ccn3nccc3n2)CC1,train,8,0,1,531140
pos,POS-C010650,CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)[nH]c1=O,train,5,0,1,479514
pos,POS-C010651,CCc1c(C)nc(SCCOc2ccccc2)c(C#N)c1C,train,16,0,2,218176
pos,POS-C010653,CCc1c(C)nc2sc(C(=O)c3ccc(OC)cc3)c(N)c2c1C,train,6,0,1,534058
pos,POS-C010654,CCc1c(C)ncnc1N1CCN(c2cc(=O)n(C)c(=O)n2C)CC1,train,5,0,1,193654
pos,POS-C010656,CCc1c(C)ncnc1N1CCN(c2nc(COC)ns2)CC1,train,8,0,1,111529
pos,POS-C010658,CCc1c(C)ncnc1N1CCN(c2nccn3nccc23)CC1,train,8,0,1,185035
pos,POS-C010660,CCc1c(C)sc(NC(=O)C2CC3CCC2C3)c1C(=O)OC,train,5,0,1,191841
pos,POS-C010662,CCc1c(C)sc(NC(=O)Nc2ccc(C)cc2)c1C(N)=O,train,5,0,1,138232
pos,POS-C010663,CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC,train,5,0,1,516634
pos,POS-C010664,CCc1c(C)sc(NC(=O)c2cccs2)c1C(=O)OC(C)C,train,5,0,1,140851
pos,POS-C010666,CCc1c(NC(=O)N[C@H]2CCCc3cccnc32)cnn1CC(C)C,train,8,0,1,270530
pos,POS-C010667,CCc1c(NCc2ncnn2-c2ccccc2)cnn1-c1ccccc1C,train,8,0,1,314103
pos,POS-C010671,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,train,41,0,1,412634
pos,POS-C010672,CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,train,5,0,1,331629
pos,POS-C010673,CCc1c2c(nc3sc(C(=O)c4ccc5c(c4)OCCO5)c(N)c13)CC(C)(C)CC2=O,train,6,0,1,365528
pos,POS-C010675,CCc1c[nH]c2ncnc(N3CCC(C(=O)N4CCOCC4)CC3)c12,train,7,0,1,233733
pos,POS-C010676,CCc1c[nH]c2ncnc(N3CC[C@](N)(CNC(=O)c4ccc(F)cc4F)C3)c12,train,8,0,1,286310
pos,POS-C010677,CCc1cc(-c2[nH]nc(N)c2-c2nc(C)cs2)c(O)cc1OCc1ccccc1,train,8,0,1,334470
pos,POS-C010679,CCc1cc(-c2csc(S(=O)(=O)Nc3ccc(C)cc3Br)c2)on1,train,4,0,1,516182
pos,POS-C010680,CCc1cc(-c2nc(-c3cnc4cnccn34)no2)c2c(CC(C)(C)C)noc2n1,train,7,0,1,486945
pos,POS-C010681,CCc1cc(-c2nnc(SCCSc3nnc(-c4cc(CC)nn4C)o3)o2)n(C)n1,train,5,0,1,475758
pos,POS-C010682,CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OC[C@@H](O)CO,train,8,0,1,380749
pos,POS-C010683,CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1,train,16,0,1,403360
pos,POS-C010684,CCc1cc(=O)n(CC(=O)N(CC)Cc2ccccc2)c(N)n1,train,8,0,1,188110
pos,POS-C010685,CCc1cc(=O)n(CC(=O)NCCC2=CCCCC2)c(N)n1,train,5,0,1,152876
pos,POS-C010686,CCc1cc(=O)n(CC(=O)NCCOC)c(-n2nc(C)cc2C)n1,train,20,0,1,151683
pos,POS-C010687,CCc1cc(=O)n(CC(=O)Nc2ccc(OC)c(Cl)c2)c(N2CCOCC2)n1,train,5,0,1,535077
pos,POS-C010688,CCc1cc(=O)n(CC(=O)Nc2ccccc2C)c(-c2ccncc2)n1,train,7,0,1,283206
pos,POS-C010689,CCc1cc(=O)n2c(n1)SCC2CC(=O)NCc1ccncc1,train,13,0,1,135521
pos,POS-C010691,CCc1cc(=O)nc(-c2cccc(NC(=O)C3CCCN3)c2)[nH]1,train,5,0,1,180989
pos,POS-C010693,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,train,5,0,1,385321
pos,POS-C010694,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,train,5,0,1,323803
pos,POS-C010696,CCc1cc(=O)oc2c(C)c(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,train,5,0,1,375893
pos,POS-C010697,CCc1cc(=O)oc2c(C)c(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,375823
pos,POS-C010698,CCc1cc(=O)oc2c(CN[C@H](C(=O)O)[C@H](C)CC)c(O)ccc12,train,5,0,1,229986
pos,POS-C010699,CCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)ccc12,train,7,0,1,297115
pos,POS-C010700,CCc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,375838
pos,POS-C010701,CCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,363841
pos,POS-C010702,CCc1cc(C(=N)S)ccn1,train,8,0,1,435186
pos,POS-C010703,CCc1cc(C(=O)Cc2nc3ccccc3n2C)c(O)cc1O,train,5,0,1,210352
pos,POS-C010704,CCc1cc(C(=O)N(C)c2ncc(Br)s2)n(C)n1,train,5,0,1,13946
pos,POS-C010705,CCc1cc(C(=O)N(CC(=O)NC)CC2CCC2)cn(C)c1=O,train,5,0,1,194482
pos,POS-C010706,CCc1cc(C(=O)N(CC)CCC(=O)O)n(C)n1,train,8,0,1,32099
pos,POS-C010708,CCc1cc(C(=O)N2CCC(Cc3cnn(C)c3)C2)cc(=O)[nH]1,train,8,0,1,187796
pos,POS-C010709,CCc1cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc(=O)[nH]1,train,8,0,1,256319
pos,POS-C010710,CCc1cc(C(=O)N2CCOCC2)nc2cc(-c3cccs3)nn12,train,8,0,1,172382
pos,POS-C010711,CCc1cc(C(=O)NC(CC)C(O)c2c(F)cccc2F)cc(=O)[nH]1,train,8,0,1,216400
pos,POS-C010712,CCc1cc(C(=O)NC2CC2)nc2cc(-c3ccsc3)nn12,train,8,0,1,128593
pos,POS-C010713,CCc1cc(C(=O)NC2CCN(c3ccccc3F)C2)cc(=O)[nH]1,train,8,0,1,216675
pos,POS-C010714,CCc1cc(C(=O)NCc2ccccc2Cl)nc2ccnn12,train,5,0,1,122730
pos,POS-C010716,CCc1cc(C(=O)NCc2ccnc(N3CCCC3)c2)ncn1,train,6,0,1,184402
pos,POS-C010717,CCc1cc(C(=O)NNC(=S)NCc2ccccc2)cs1,train,5,0,1,97178
pos,POS-C010718,CCc1cc(C(=O)Nc2cc(C)ccc2OC)nc2ccnn12,train,5,0,1,172191
pos,POS-C010719,CCc1cc(C(=O)Nc2ccc(Cl)cc2O)cc(=O)[nH]1,train,8,0,1,58860
pos,POS-C010720,CCc1cc(C(=O)Nc2ccc3c(c2)OC2(CCCC2)O3)cc(=O)[nH]1,train,7,0,1,252937
pos,POS-C010721,CCc1cc(C(=O)O)c2c(C)nn(CC)c2n1,train,8,0,1,27647
pos,POS-C010723,CCc1cc(C(=O)O)cn(C)c1=O,train,8,0,1,440557
pos,POS-C010724,CCc1cc(C(=O)O)n[nH]1,train,7,0,1,430504
pos,POS-C010725,CCc1cc(C(=O)O)nn1C,train,9,0,1,557888
pos,POS-C010726,CCc1cc(C(=O)OC)c(NC(=O)c2cccc3ccccc23)s1,train,5,0,1,244283
pos,POS-C010727,CCc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21,train,6,0,1,377658
pos,POS-C010728,CCc1cc(C(c2ccc(Cl)cc2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1,train,8,0,1,387099
pos,POS-C010730,CCc1cc(C2CCCN2C(=O)c2c(Cl)cnn2C)on1,train,8,0,1,454449
pos,POS-C010731,CCc1cc(CC)n(-c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)n1,train,5,0,1,318872
pos,POS-C010733,CCc1cc(CC)nc(N2CCN(c3ccccn3)CC2)n1,train,8,0,1,526239
pos,POS-C010734,CCc1cc(CC[C@]2(C3CCCC3)CC(O)=C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1,train,8,0,1,403826
pos,POS-C010735,CCc1cc(CN2CCN(Cc3ccccc3)CC2)c(NC(=O)c2ccccc2)s1,train,8,0,1,379564
pos,POS-C010737,CCc1cc(CNS(=O)(=O)c2cn3c(n2)CCCC3)[nH]n1,train,5,0,1,50566
pos,POS-C010738,CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1,train,16,0,1,381106
pos,POS-C010740,CCc1cc(N2CCC(C(=O)N3CCCC3)CC2)nc(-c2ccccn2)n1,train,6,0,1,323387
pos,POS-C010741,CCc1cc(N2CCC(NC(=O)c3cc4n(n3)CCC4)CC2)ncn1,train,8,0,1,232256
pos,POS-C010743,CCc1cc(N2CCC(O)(CN(C)C)C2)ncn1,train,8,0,1,52893
pos,POS-C010744,CCc1cc(N2CCC(Oc3ccc(Cl)cc3)C2)n2ncnc2n1,train,8,0,1,170346
pos,POS-C010745,CCc1cc(N2CCC(S(=O)(=O)c3ccccc3)CC2)ncn1,train,8,0,1,525536
pos,POS-C010747,CCc1cc(N2CCC(n3c(=O)[nH]c4cccnc43)CC2)ncn1,train,8,0,1,525085
pos,POS-C010748,CCc1cc(N2CCC(n3cc(C(=O)O)nn3)C2)c2ccccc2n1,train,5,0,1,214964
pos,POS-C010751,CCc1cc(N2CCCC(c3nc4c(s3)CCCC4)C2)n2ncnc2n1,train,6,0,1,266100
pos,POS-C010752,CCc1cc(N2CCN(C(C)=O)CC2)nc(-c2ccncc2)n1,train,8,0,1,184267
pos,POS-C010753,CCc1cc(N2CCN(CC(F)(F)CO)CC2)ncn1,train,5,0,1,50919
pos,POS-C010754,CCc1cc(N2CCN(CCn3nccn3)CC2)nc(SC)n1,train,16,0,1,113132
pos,POS-C010755,CCc1cc(N2CCN(Cc3csc(C)n3)CC2)nc(SC)n1,train,8,0,1,151779
pos,POS-C010756,CCc1cc(N2CCN(Cc3nnc(C)o3)CC2)nc(C(C)(C)C)n1,train,7,0,1,237110
pos,POS-C010757,CCc1cc(N2CCN(c3cc(C#N)ccn3)CC2)nc(C)n1,train,8,0,1,181574
pos,POS-C010758,CCc1cc(N2CCN(c3ccc(C(=O)O)cn3)CC2)ccn1,train,8,0,1,180913
pos,POS-C010759,CCc1cc(N2CCN(c3ccc(N(C)C)nn3)CC2)ncn1,train,8,0,1,151787
pos,POS-C010763,CCc1cc(N2CCN(c3ncnc4nc[nH]c34)CC2)ncn1,train,8,0,1,101489
pos,POS-C010766,CCc1cc(NC(=O)C2(C)CCC(=O)NC2)ccc1C,train,5,0,1,463870
pos,POS-C010768,CCc1cc(NC(=O)N2CCCC2Cc2cccc(OC)c2)n(C)n1,train,8,0,1,268958
pos,POS-C010769,CCc1cc(NC(=O)NC(C)c2nc(C(C)(C)C)cs2)n(C)n1,train,5,0,1,153899
pos,POS-C010770,CCc1cc(NC(=O)[C@H]2OCC(=O)N(C)[C@H]2c2cnn(C)c2)ccc1C,train,5,0,1,535743
pos,POS-C010771,CCc1cc(NC(=O)c2ccnn2C(C)C)nc(C)n1,train,8,0,1,73953
pos,POS-C010772,CCc1cc(NC(C)c2nnnn2-c2ccccc2)ccc1F,train,5,0,1,171144
pos,POS-C010773,CCc1cc(NC2CCCN(c3ccccc3F)C2=O)n2ncnc2n1,train,8,0,1,213366
pos,POS-C010774,CCc1cc(NC2CCN(CC(=O)NC)CC2)nc(-c2ccncc2)n1,train,8,0,1,269451
pos,POS-C010775,CCc1cc(NCc2cc(C(F)F)on2)ncn1,train,8,0,1,12685
pos,POS-C010776,CCc1cc(NCc2ccc(S(C)(=O)=O)nc2)ncn1,train,8,0,1,45999
pos,POS-C010777,CCc1cc(Nc2cc(-n3ccnc3)ncn2)ccc1F,train,8,0,1,87762
pos,POS-C010778,CCc1cc(Nc2ccc(F)cc2)n2ncnc2n1,train,8,0,1,38313
pos,POS-C010780,CCc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs2)c(C)cc1C,train,6,0,1,352269
pos,POS-C010783,CCc1cc(O)c(Oc2ccc(C(N)=O)cc2F)cc1F,train,5,0,1,85592
pos,POS-C010784,CCc1cc(Oc2ccc(-n3cccn3)cc2)nc(C)n1,train,8,0,1,127838
pos,POS-C010785,CCc1cc(S(=O)(=O)Nc2ncnn2-c2ncccn2)ccc1Br,train,5,0,1,58653
pos,POS-C010789,CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2cc1O,train,11,0,2,199468
pos,POS-C010790,CCc1cc2c(C)cc(=O)oc2cc1OC(=O)c1ccccc1,train,5,0,1,478061
pos,POS-C010791,CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,353056
pos,POS-C010792,CCc1cc2c(N3CC(C)C(C(=O)O)C3)ncnc2s1,train,7,0,1,68821
pos,POS-C010793,CCc1cc2c(N3CC(Cn4cc(C)cn4)C3)ncnc2s1,train,8,0,1,140512
pos,POS-C010795,CCc1cc2c(N3CCN(C(=O)c4ccccn4)CC3)ncnc2s1,train,8,0,1,215203
pos,POS-C010796,CCc1cc2c(N3CCN(C4CCC4)CC3)ncnc2s1,train,8,0,1,520648
pos,POS-C010798,CCc1cc2c(N3CCN4C(=O)N(CC)C(=O)C4C3)ncnc2s1,train,8,0,1,140141
pos,POS-C010799,CCc1cc2c(NCCn3cc(C(=O)O)nn3)ncnc2s1,train,5,0,1,42572
pos,POS-C010800,CCc1cc2c(NCc3ccc(-n4cncn4)cc3)ncnc2s1,train,8,0,1,165714
pos,POS-C010801,CCc1cc2c(NCc3cnn(C)n3)nc(C)nc2s1,train,8,0,1,46259
pos,POS-C010802,CCc1cc2c(Nc3ccc(CN4CCCC4=O)cc3)ncnc2s1,train,8,0,1,254337
pos,POS-C010804,CCc1cc2c(SCC(=O)c3ccc(F)cc3)ncnc2s1,train,5,0,1,461328
pos,POS-C010806,CCc1cc2c(cc1-c1cccc(S(=O)(=O)F)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,train,5,0,1,390713
pos,POS-C010810,CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1,train,8,0,1,165606
pos,POS-C010811,CCc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCN(c2ccccn2)CC1)CC(C)(C)CC3=O,train,8,0,1,380027
pos,POS-C010812,CCc1cc2cc(C(=O)Nc3ccccc3F)sc2s1,train,13,0,2,83873
pos,POS-C010813,CCc1ccc(-c2cc(C(=O)N3CCCN(c4cc(=O)n(C(C)C)c(=O)n4C(C)C)CC3)[nH]n2)cc1,train,8,0,1,395867
pos,POS-C010814,CCc1ccc(-c2cc(C(=O)N3CCOCC3)c3ccccc3n2)cc1,train,5,0,1,334031
pos,POS-C010815,CCc1ccc(-c2cc(C(=O)Nn3cnnc3)c3ccccc3n2)cc1,train,8,0,1,481646
pos,POS-C010816,CCc1ccc(-c2ccc(-n3nc(C)c(S(=O)(=O)N4CCCC4)c3C)nn2)cc1,train,5,0,1,320594
pos,POS-C010817,CCc1ccc(-c2ccc(C(=O)N(CC(=O)NC)CC3CCN(S(C)(=O)=O)C3)o2)cc1,train,8,0,1,344467
pos,POS-C010819,CCc1ccc(-c2cn3cc(C(=O)N4CCCN(C)CC4)ccc3n2)cc1,train,10,0,1,545937
pos,POS-C010820,CCc1ccc(-c2csc(NC(=O)C3CC4CCC3C4)n2)cc1,train,16,0,1,259481
pos,POS-C010822,CCc1ccc(-c2nc(C)c(C(=O)NCCN3CCOCC3)s2)cc1,train,8,0,1,267009
pos,POS-C010825,CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCC(C(N)=O)CC1,train,5,0,1,359282
pos,POS-C010826,CCc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3Cc3ccncc3)OCO5)n2)cc1,train,8,0,1,383528
pos,POS-C010827,CCc1ccc(-n2cc(C(=O)N3CCC(N4CCCCC4)CC3)nn2)cc1,train,5,0,1,543867
pos,POS-C010828,CCc1ccc(-n2cc(C(=O)NCc3ccncc3)nn2)cc1,train,8,0,1,523351
pos,POS-C010831,CCc1ccc(-n2nnc(C(=O)N3CCC4(CC3)OCCO4)c2-c2cccnc2)cc1,train,7,0,1,355212
pos,POS-C010833,CCc1ccc(/C(C)=N/NC(=O)C(C)Oc2ccc(Cl)cc2C)s1,train,5,0,1,220081
pos,POS-C010834,CCc1ccc(/C(C)=N/NC(=O)C(O)c2ccccc2)s1,train,9,0,1,134785
pos,POS-C010836,CCc1ccc(/C=N/NC(=O)c2ccc(OC3CCCC3)cc2)s1,train,8,0,1,534831
pos,POS-C010838,CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1,train,16,0,1,195163
pos,POS-C010839,CCc1ccc(C(=O)COC(=O)c2ccccc2-c2ccccc2)cc1,train,5,0,1,349517
pos,POS-C010840,CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1,train,8,0,1,246674
pos,POS-C010841,CCc1ccc(C(=O)N(CCC(=O)O)C(C)C)cc1,train,5,0,1,109358
pos,POS-C010842,CCc1ccc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)nc1,train,8,0,1,120054
pos,POS-C010843,CCc1ccc(C(=O)N/N=C/c2ccc3ccccc3c2)nc1,train,8,0,1,243641
pos,POS-C010844,CCc1ccc(C(=O)N2CCCN(CC(=O)O)CC2)s1,train,8,0,1,75360
pos,POS-C010845,CCc1ccc(C(=O)N2CCCN(c3nnc4ccc(Cl)cn34)CC2)cc1,train,8,0,1,286166
pos,POS-C010847,CCc1ccc(C(=O)N2CCN(C)C3(CCOCC3)CC2)o1,train,8,0,1,526669
pos,POS-C010848,CCc1ccc(C(=O)NC(=S)Nc2ccc3[nH]c(=O)[nH]c3c2)cc1,train,5,0,1,522823
pos,POS-C010849,CCc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)OCCO3)cc1,train,5,0,1,210623
pos,POS-C010850,CCc1ccc(C(=O)NC(=S)Nc2nc3ccc(OC)cc3s2)cc1,train,5,0,1,472468
pos,POS-C010853,CCc1ccc(C(=O)NCCn2cnc(C(=O)O)c2)s1,train,8,0,1,43601
pos,POS-C010854,CCc1ccc(C(=O)NCc2cc(C)nc(N3CCCCC3)n2)cc1,train,8,0,1,540249
pos,POS-C010855,CCc1ccc(C(=O)NCc2nc(OC)nc(N3CCCC3)n2)cc1,train,9,0,1,229341
pos,POS-C010856,CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,train,5,0,1,546264
pos,POS-C010857,CCc1ccc(C(=O)NN=Cc2cccc3ccccc23)nc1,train,8,0,1,243649
pos,POS-C010860,CCc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1,train,8,0,1,209097
pos,POS-C010862,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1,train,5,0,1,277942
pos,POS-C010863,CCc1ccc(C(=O)OCC(=O)NCCC2=CCCCC2)cc1,train,8,0,1,536035
pos,POS-C010865,CCc1ccc(C(C)NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CCC2)C3)cc1,train,8,0,1,490810
pos,POS-C010866,CCc1ccc(C(CNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)N(C)C)cc1,train,8,0,1,359670
pos,POS-C010867,CCc1ccc(C(NC(=O)N2CC3(C2)NC(=O)NC3=O)C(C)C)cc1,train,5,0,1,231614
pos,POS-C010868,CCc1ccc(C)c(OC(=O)c2cncc(Br)c2)c1,train,5,0,1,86687
pos,POS-C010869,CCc1ccc(C2CC(c3ccccc3OC)n3nc(N)nc3N2)cc1,train,8,0,1,290298
pos,POS-C010870,CCc1ccc(C2CC(c3ccco3)=NN2C(=O)CCC(=O)O)cc1,train,8,0,1,253198
pos,POS-C010871,CCc1ccc(C2CCCN(C(=O)CCc3ccc(=O)[nH]c3)C2)cc1,train,8,0,1,487965
pos,POS-C010872,CCc1ccc(C2CN(C(=O)c3cc(C)[nH]c3C)CCN2)cc1,train,8,0,1,266655
pos,POS-C010873,CCc1ccc(C2CNCCN2C(=O)c2n[nH]c(=O)c3ccccc23)cc1,train,8,0,1,313668
pos,POS-C010874,CCc1ccc(C2CNCCN2C(=O)c2nc(C)n3ccccc23)cc1,train,8,0,1,318102
pos,POS-C010875,CCc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCCC2)cc1,train,5,0,1,296609
pos,POS-C010877,CCc1ccc(CC(=O)N2CCC(c3nccc(C)n3)CC2)cc1,train,8,0,1,294619
pos,POS-C010878,CCc1ccc(CC(C)(C)/C=N/NC(=O)Cc2ccccc2)cc1,train,8,0,1,321565
pos,POS-C010881,CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1,train,29,0,1,252839
pos,POS-C010882,CCc1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)cc1,train,5,0,1,371180
pos,POS-C010884,CCc1ccc(CN2CCCNC(=O)C2Cc2ccccc2)o1,train,5,0,1,263906
pos,POS-C010885,CCc1ccc(CNC(=O)CC2CCN(C(=O)c3[nH]c(C)c(C)c3C)CC2)cc1,train,5,0,1,371805
pos,POS-C010886,CCc1ccc(CNC(=O)Cc2nnc(-c3ccccn3)o2)cc1,train,8,0,1,473119
pos,POS-C010889,CCc1ccc(Cn2nnc(C(=O)NCc3ccc(F)cc3)c2N)cc1,train,8,0,1,252028
pos,POS-C010890,CCc1ccc(N(C(=O)Nc2ccccc2OC)C2=NCCC2)cc1,train,5,0,1,289644
pos,POS-C010891,CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1,train,8,0,1,550812
pos,POS-C010894,CCc1ccc(N2CC(C(=O)Nc3cc(C)on3)CC2=O)cc1,train,5,0,1,175848
pos,POS-C010896,CCc1ccc(NC(=O)COC(=O)c2c(F)cccc2F)cc1,train,5,0,1,466035
pos,POS-C010898,CCc1ccc(NC(=O)CSc2ncnc3ccccc23)cc1,train,8,0,1,207803
pos,POS-C010899,CCc1ccc(NC(=O)Cn2c(C(C)C)nc3cc4c(cc32)OCCO4)cc1,train,6,0,1,339552
pos,POS-C010900,CCc1ccc(NC(=O)Cn2nc3cc(C)nc(Nc4ccc(F)c(C)c4)n3c2=O)cc1,train,8,0,1,352294
pos,POS-C010901,CCc1ccc(NC(=O)N2CCC3(C2)NC(=O)N(C(C)C)C3=O)cc1F,train,8,0,1,475796
pos,POS-C010902,CCc1ccc(NC(=O)N2CCCC2C(C#N)c2ccccc2)cc1,train,8,0,1,315500
pos,POS-C010903,CCc1ccc(NC(=O)N2CCN(c3cnn4c(CC)nnc4c3)CC2)cc1,train,8,0,1,295750
pos,POS-C010904,CCc1ccc(NC(=O)N2CCc3nc4cc(-c5ccccc5Cl)[nH]n4c(=O)c3C2)cc1,train,5,0,1,363474
pos,POS-C010905,CCc1ccc(NC(=O)NCc2cn(C)c(=O)[nH]c2=O)cc1C,train,5,0,1,143603
pos,POS-C010906,CCc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1,train,5,0,1,167114
pos,POS-C010910,CCc1ccc(NC(=O)c2ccc(=O)n(CCN3CCCC3)c2)cc1,train,8,0,1,295000
pos,POS-C010911,CCc1ccc(NC(=O)c2ccc3c(c2)CCN3S(C)(=O)=O)cc1,train,5,0,1,217790
pos,POS-C010913,CCc1ccc(NC2CC(=O)N(c3ccc(Cl)cc3C)C2=O)cc1,train,5,0,1,248189
pos,POS-C010915,CCc1ccc(NS(=O)(=O)c2cc(-c3ccn[nH]3)sc2C)cc1,train,5,0,1,130892
pos,POS-C010917,CCc1ccc(O)c(C(=O)N2CCC(NC(=O)C3CC3)CC2)c1,train,5,0,1,230805
pos,POS-C010918,CCc1ccc(O)c(C(=O)NC2CCN(c3nccn3C)CC2)c1,train,8,0,1,476384
pos,POS-C010919,CCc1ccc(O)c(NC(=O)CC(C)C2CCCNC2)c1,train,8,0,1,195533
pos,POS-C010920,CCc1ccc(O)c(NC(=O)CCc2nc(C)no2)c1,train,5,0,1,68963
pos,POS-C010921,CCc1ccc(O)c(NS(=O)(=O)c2c(C)nn(C)c2C)c1,train,8,0,1,73720
pos,POS-C010922,CCc1ccc(OC(C)C(=O)Nc2cccc(OCC3CCCO3)c2)cc1,train,8,0,1,342736
pos,POS-C010923,CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1,train,5,0,1,538119
pos,POS-C010924,CCc1ccc(OCC(=O)NNC(=O)c2cc(C)[nH]n2)cc1,train,5,0,1,100740
pos,POS-C010926,CCc1ccc(OCC(=O)Nc2cnn(CC)c(=O)c2N2CCCCC2)cc1,train,8,0,1,324299
pos,POS-C010927,CCc1ccc(OCC(O)Cn2c(SC(C)CC)nc3c2c(=O)[nH]c(=O)n3C)cc1,train,5,0,1,488635
pos,POS-C010928,CCc1ccc(OCC2NCCc3cc(OC)c(OC)cc32)cc1,train,8,0,1,296000
pos,POS-C010929,CCc1ccc(OCCCC(=O)Nc2cc(C)ccc2OC)cc1,train,8,0,1,295961
pos,POS-C010931,CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1,train,5,0,1,384574
pos,POS-C010932,CCc1ccc(Oc2nccnc2N2CCC(C(=O)NC(C)c3ccccc3)CC2)cc1,train,5,0,1,387241
pos,POS-C010933,CCc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCC2=CCCCC2)cc1,train,5,0,1,300673
pos,POS-C010935,CCc1ccc(S(=O)(=O)N2CCC(N3CCC(O)C3)CC2)cc1,train,8,0,1,471532
pos,POS-C010936,CCc1ccc(S(=O)(=O)N2CCC(c3nnc(CC)s3)CC2)cc1,train,8,0,1,189940
pos,POS-C010937,CCc1ccc(S(=O)(=O)N2CCCC(Cc3nc(-c4ccccc4C)no3)C2)s1,train,8,0,1,320056
pos,POS-C010938,CCc1ccc(S(=O)(=O)N2CCN(CC(O)C3CC3)CC2)s1,train,8,0,1,113611
pos,POS-C010939,CCc1ccc(S(=O)(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)s1,train,5,0,1,164211
pos,POS-C010940,CCc1ccc(S(=O)(=O)NCC2CCN(C(C)C)CC2)s1,train,8,0,1,114688
pos,POS-C010941,CCc1ccc(S(=O)(=O)NCc2cccnc2-c2ccco2)s1,train,8,0,1,127443
pos,POS-C010943,CCc1ccc(S(=O)(=O)N[C@@H](C)c2cccnc2)cc1C(=O)O,train,8,0,1,135103
pos,POS-C010945,CCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,train,8,0,1,340958
pos,POS-C010946,CCc1ccc(S(=O)(=O)c2cnc(N3CCN(c4ccccn4)CC3)nc2N)cc1,train,8,0,1,318890
pos,POS-C010947,CCc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cc(C2CCOCC2)[nH]n1,train,8,0,1,228652
pos,POS-C010948,CCc1ccc2[nH]c(C)c(CN3CCCCC3CC)c(=O)c2c1,train,8,0,1,298723
pos,POS-C010951,CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1,train,7,0,1,548717
pos,POS-C010954,CCc1ccc2nc(N(Cc3ccccn3)C(=O)c3ccco3)sc2c1,train,8,0,1,276731
pos,POS-C010955,CCc1ccc2nc(Nc3nc(=O)c4c([nH]3)CCCC4)nc(C)c2c1,train,5,0,1,257084
pos,POS-C010956,CCc1ccc2nc(Nc3ncc4c(n3)CC(c3ccccc3)CC4=O)nc(C)c2c1,train,8,0,1,375145
pos,POS-C010959,CCc1ccc2occ(C(=O)N3CCCCC3c3noc(CC)n3)c2c1,train,8,0,1,289726
pos,POS-C010960,CCc1ccc2occ(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)c2c1,train,8,0,1,369586
pos,POS-C010961,CCc1cccc(-n2nnnc2N2CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)c1,train,5,0,1,487668
pos,POS-C010962,CCc1cccc(C)c1N(C(=O)CCl)C(C)COC,train,8,0,1,109927
pos,POS-C010963,CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC,train,5,0,1,109922
pos,POS-C010964,CCc1cccc(C)c1NC(=O)C1C2CCC(O2)C1C(=O)O,train,5,0,1,185748
pos,POS-C010966,CCc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1ccc(C#N)cc1,train,5,0,1,375070
pos,POS-C010968,CCc1cccc(C)c1NC(=O)CSc1nc2ccccc2s1,train,8,0,1,211225
pos,POS-C010969,CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1,train,8,0,1,488682
pos,POS-C010970,CCc1cccc(C)c1NC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1C,train,8,0,1,357178
pos,POS-C010971,CCc1cccc(C)c1NC(=O)CSc1nnc(N)s1,train,8,0,1,507858
pos,POS-C010973,CCc1cccc(C)c1NC(=O)Cn1nc(N2CCOCC2)c2ccccc2c1=O,train,8,0,1,356192
pos,POS-C010974,CCc1cccc(C)c1NC(=O)c1ccc(-n2cccn2)cc1,train,8,0,1,479279
pos,POS-C010977,CCc1cccc(C)c1Nc1c(-c2ccccc2O)nc2cnccn12,train,5,0,1,308954
pos,POS-C010978,CCc1cccc(CC(=O)N2CCC(CS(C)(=O)=O)C2)c1,train,8,0,1,464236
pos,POS-C010979,CCc1cccc(CC(=O)N2CCN(c3cc(N4CCOCC4)ncn3)CC2)c1,train,8,0,1,344607
pos,POS-C010980,CCc1cccc(CC(=O)NC2CCCc3cn[nH]c32)c1,train,8,0,1,182845
pos,POS-C010981,CCc1cccc(CC(=O)NC2CCc3[nH]ncc3C2)c1,train,8,0,1,182829
pos,POS-C010983,CCc1cccc(CC(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)c1,train,8,0,1,182472
pos,POS-C010984,CCc1cccc(CC)c1C(OCCN(C)C)c1ccncc1,train,13,0,2,298691
pos,POS-C010985,CCc1cccc(CC)c1NC(=O)CCc1ccc(S(=O)(=O)NC(C)(C)C)cc1,train,5,0,1,360018
pos,POS-C010987,CCc1cccc(CC)c1NC(=O)COC(=O)c1ccco1,train,5,0,1,468905
pos,POS-C010989,CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1,train,5,0,1,553176
pos,POS-C010990,CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2,train,5,0,1,555264
pos,POS-C010991,CCc1cccc(CN[C@H]2CCC(=O)N[C@@H]2c2cnn(C)c2)c1,train,8,0,1,476080
pos,POS-C010992,CCc1cccc(NC(=O)CCc2c(C)nc3nc(-c4cc(OC)cc(OC)c4)nn3c2C)c1,train,3,0,1,386920
pos,POS-C010993,CCc1cccc(NC(=O)CSc2ncnn2-c2ccccc2)c1,train,8,0,1,211890
pos,POS-C010994,CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,train,13,0,2,461837
pos,POS-C010996,CCc1cccc(NS(=O)(=O)c2c[nH]c3ncccc23)c1,train,5,0,1,90609
pos,POS-C010997,CCc1cccc(OCC(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1,train,8,0,1,340859
pos,POS-C010998,CCc1cccc(S(=O)(=O)N=S2(=O)CCCC2)c1,train,5,0,1,506158
pos,POS-C010999,CCc1cccc2c(C3CCN(c4ncccc4C(=O)N(C)C)CC3)c[nH]c12,train,8,0,1,357837
pos,POS-C011000,CCc1cccc2c(CC(=O)N3CCC4(CC3)NC(=O)C(CC)O4)c[nH]c12,train,8,0,1,322964
pos,POS-C011001,CCc1cccc2c(CC(=O)N3C[C@@H](OC)C[C@@H]3c3nnc(C)o3)c[nH]c12,train,5,0,1,293298
pos,POS-C011003,CCc1cccc2c1N(C(=O)c1cc(OC)no1)CC2,train,8,0,1,513363
pos,POS-C011005,CCc1cccc2c1OCCC2NC(=O)C1(NC(C)=O)CCCCC1,train,5,0,1,298776
pos,POS-C011006,CCc1cccc2c1OCCC2NC(=O)N1CCNC(=O)C1,train,5,0,1,145390
pos,POS-C011007,CCc1cccc2c1c(O)c(C(=O)N(CC)c1ccccc1)c(=O)n2C,train,8,0,1,313146
pos,POS-C011008,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)NCC1CC(=O)N(Cc2ccccc2)C1)OCC3,train,5,0,1,403399
pos,POS-C011010,CCc1cccc2sc(N3CCC(N(C)S(=O)(=O)C4CC4)C3)nc12,train,8,0,1,189956
pos,POS-C011014,CCc1ccccc1-n1c(C)cn2c3c(=O)[nH]c(=O)n(C)c3nc12,train,5,0,1,168942
pos,POS-C011015,CCc1ccccc1-n1c(COc2ccccc2C)nnc1SCC(N)=O,train,5,0,1,287688
pos,POS-C011016,CCc1ccccc1-n1cc(C(=O)O)nn1,train,8,0,1,11660
pos,POS-C011018,CCc1ccccc1C(=O)N1CCC(OC)(C(=O)O)C1,train,8,0,1,104803
pos,POS-C011019,CCc1ccccc1C(=O)NC1CCN(C2CCN(C)C2=O)CC1,train,8,0,1,270048
pos,POS-C011021,CCc1ccccc1COc1ccccc1C(=O)Nc1cccnc1,train,8,0,1,308459
pos,POS-C011023,CCc1ccccc1N1C(=O)CC(N2CCc3ccccc32)C1=O,train,8,0,1,282375
pos,POS-C011024,CCc1ccccc1N1C(=O)c2ccc(Oc3ccccc3OC)cc2C1=O,train,3,0,1,491567
pos,POS-C011025,CCc1ccccc1N1CC(C(=O)Nc2ccc(CC(=O)N(C)C)cc2)CC1=O,train,8,0,1,547493
pos,POS-C011026,CCc1ccccc1N1CC(C(=O)Nc2n[nH]c(C)n2)CC1=O,train,5,0,1,139982
pos,POS-C011027,CCc1ccccc1N1CC(C(=O)O)CC1=O,train,8,0,1,44274
pos,POS-C011029,CCc1ccccc1NC(=O)C1CCCCN1S(=O)(=O)c1ccc2c(c1)nnn2CCOC,train,8,0,1,359028
pos,POS-C011030,CCc1ccccc1NC(=O)CC(NCC1CCCO1)C(=O)O,train,16,0,1,192927
pos,POS-C011031,CCc1ccccc1NC(=O)COc1ccc(-n2cccn2)nn1,train,10,0,2,168776
pos,POS-C011032,CCc1ccccc1NC(=O)COc1nc(C)nc2ccccc12,train,8,0,1,249367
pos,POS-C011033,CCc1ccccc1NC(=O)CSC1=NC(C)(C)Nc2ccccc21,train,8,0,1,290052
pos,POS-C011034,CCc1ccccc1NC(=O)CSCC(=O)Nc1ccc(C)cc1,train,5,0,1,534810
pos,POS-C011035,CCc1ccccc1NC(=O)Cc1csc(Nc2ccccn2)n1,train,5,0,1,211867
pos,POS-C011036,CCc1ccccc1NC(=O)Cc1sc(C)nc1-c1cccs1,train,7,0,1,211233
pos,POS-C011037,CCc1ccccc1NC(=O)Cn1nc2n(C)c(=O)c3c(c(-c4ccccc4)cn3C)n2c1=O,train,8,0,1,376133
pos,POS-C011038,CCc1ccccc1NC(=O)NC1CC(=O)N(c2ccc(OC)c(OC)c2)C1,train,5,0,1,320180
pos,POS-C011039,CCc1ccccc1NC(=O)Nc1cc(N2CCN(C)CC2)ncn1,train,5,0,1,232392
pos,POS-C011043,CCc1ccccc1NC(=O)c1ccnc2ccc(OC)cc12,train,7,0,1,246089
pos,POS-C011044,CCc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1C,train,8,0,1,479205
pos,POS-C011046,CCc1ccccc1NS(=O)(=O)c1cc(-c2nc(C)cs2)sc1C,train,5,0,1,171456
pos,POS-C011047,CCc1ccccc1NS(=O)(=O)c1cc2n(c1)CCN(CC)C2=O,train,5,0,1,183791
pos,POS-C011048,CCc1ccccc1OC[C@@H](O)CN[C@H]1CCCc2ccccc21,train,23,0,1,323680
pos,POS-C011049,CCc1ccccc1OCc1nnc2n1CCOCC2,train,8,0,1,102632
pos,POS-C011050,CCc1ccccc1S(=O)(=O)N(CC(=O)O)Cc1cccnc1,train,8,0,1,135119
pos,POS-C011051,CCc1ccccc1S(=O)(=O)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,8,0,1,172658
pos,POS-C011052,CCc1ccccc1S(=O)(=O)NC(CC1CCOC1)C(=O)O,train,5,0,1,109735
pos,POS-C011053,CCc1ccccc1S(=O)(=O)Nc1nnc(C(C)(C)C)o1,train,5,0,1,73715
pos,POS-C011054,CCc1cccnc1-c1noc(C2CN(C(C)=O)C2)n1,train,5,0,1,510139
pos,POS-C011055,CCc1cccnc1C(=O)N1CCCC(S(C)(=O)=O)CC1,train,8,0,1,110361
pos,POS-C011056,CCc1cccnc1C(=O)N1CCN(c2cccc(C)c2)CC1,train,8,0,1,261681
pos,POS-C011057,CCc1cccnc1C(=O)N1CCNCC1c1cccc(Cl)c1,train,8,0,1,529937
pos,POS-C011058,CCc1cccnc1C(=O)NC(C)C(=O)N1CCS(=O)(=O)CC1,train,8,0,1,108823
pos,POS-C011059,CCc1cccnc1C(=O)NC1CCN(C(=O)C2CC2)CC1,train,8,0,1,470283
pos,POS-C011060,CCc1cccnc1C(=O)Nc1cccc(-c2nnc(C)n2C)c1,train,8,0,1,214551
pos,POS-C011061,CCc1cccnc1CNS(=O)(=O)c1cc(C(=O)O)cc(C)c1C,train,8,0,1,180419
pos,POS-C011063,CCc1cccnc1NC(=O)c1cc(C(C)(C)C)on1,train,8,0,1,102640
pos,POS-C011066,CCc1ccnc(C(=O)N2CCC(C(=O)N3CCCC3)CC2)c1,train,8,0,1,232919
pos,POS-C011067,CCc1ccnc(C(=O)N2CCNC(c3ccc(Cl)cc3)C2)c1,train,8,0,1,529945
pos,POS-C011069,CCc1ccnc(C(=O)Nc2cc(C3CCCC3)[nH]n2)c1,train,8,0,1,143242
pos,POS-C011070,CCc1ccncc1NC(=O)c1ccn(CC(F)(F)F)n1,train,7,0,1,39919
pos,POS-C011072,CCc1ccsc1C(=O)Nc1nnc(C)n1C1CC1,train,8,0,1,46200
pos,POS-C011075,CCc1cnc(CN(C)C(=O)c2cnnn2C)s1,train,8,0,1,16796
pos,POS-C011076,CCc1cnc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)nc1,train,16,0,1,78134
pos,POS-C011077,CCc1cnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)nc1,train,8,0,1,89867
pos,POS-C011078,CCc1cnc(N2CC(n3c(C(C)C)nc4ccccc43)C2)nc1,train,8,0,1,262690
pos,POS-C011079,CCc1cnc(N2CCC(COc3ccc(C(C)(C)C)nn3)C2)nc1,train,8,0,1,270570
pos,POS-C011080,CCc1cnc(N2CCC(COc3ccc(C)nn3)CC2)nc1,train,5,0,1,190975
pos,POS-C011081,CCc1cnc(N2CCC(COc3ccncc3Cl)CC2)nc1,train,5,0,1,182222
pos,POS-C011083,CCc1cnc(N2CCC(Oc3ccncc3Br)C2)nc1,train,8,0,1,458152
pos,POS-C011087,CCc1cnc(N2CCCC(COc3ccnc(C)c3)C2)nc1,train,8,0,1,476221
pos,POS-C011089,CCc1cnc(N2CCN(c3cc(-n4cccn4)ncn3)CC2)nc1,train,5,0,1,181780
pos,POS-C011090,CCc1cnc(N2CCN(c3ccc(-c4ccncc4)nn3)CC2)nc1,train,5,0,1,257512
pos,POS-C011092,CCc1cnc(N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)nc1,train,5,0,1,102578
pos,POS-C011093,CCc1cnc(N2CCN(c3nc4ccccc4s3)CC2)nc1,train,8,0,1,177762
pos,POS-C011094,CCc1cnc(N2CCN(c3ncnc4c3ncn4C)CC2)nc1,train,8,0,1,144497
pos,POS-C011095,CCc1cnc(OC2CCN(C(=O)C3CC(=O)N(c4ccccc4)C3)CC2)nc1,train,8,0,1,341229
pos,POS-C011096,CCc1cnc(OC2CCN(C(=O)C3CC(F)(F)C3)CC2)nc1,train,5,0,1,144930
pos,POS-C011098,CCc1cnc(OC2CCN(C(=O)N3CCOCC3)CC2)nc1,train,5,0,1,464738
pos,POS-C011100,CCc1cnc(OC2CCN(C(=O)c3cn(C)nn3)CC2)nc1,train,5,0,1,107312
pos,POS-C011103,CCc1cnc(OC2CCN(C3Cc4ccccc4C3)CC2)nc1,train,8,0,1,294669
pos,POS-C011106,CCc1cnc(OC2CCN(S(=O)(=O)C3CC3)CC2)nc1,train,8,0,1,76943
pos,POS-C011108,CCc1cnc(OC2CCN(c3ncccc3Cl)CC2)nc1,train,5,0,1,136933
pos,POS-C011109,CCc1cnc2c(c1NC(CC)CO)c(=O)n(C)c(=O)n2C,train,8,0,1,111132
pos,POS-C011110,CCc1cnc2c(c1NCc1ccccn1)c(=O)n(C)c(=O)n2C,train,7,0,1,177477
pos,POS-C011111,CCc1cnc2c(c1SCC(=O)N1CCN(c3ccccc3)CC1)c(=O)n(C)c(=O)n2C,train,5,0,1,357217
pos,POS-C011113,CCc1cnccc1C(=O)NC[C@H]1CC[C@@H](c2ncn[nH]2)O1,train,8,0,1,103781
pos,POS-C011114,CCc1cnccc1C(C)NC(=O)c1cc(C)nn1C,train,8,0,1,514421
pos,POS-C011118,CCc1cnn2c(NCc3cccnc3)cc(N3CCCC[C@H]3CCO)nc12,train,6,0,1,324488
pos,POS-C011119,CCc1csc(-c2ccc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2)n1,train,8,0,1,353751
pos,POS-C011121,CCc1csc(-c2ccc(S(=O)(=O)NC(CC)c3cccs3)s2)n1,train,8,0,1,134866
pos,POS-C011124,CCc1csc(-n2cc(C(=O)O)cn2)n1,train,5,0,1,446420
pos,POS-C011125,CCc1csc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1,train,5,0,1,140458
pos,POS-C011126,CCc1csc(CC(=O)NC(CN2CCOCC2)c2ccc(C)cc2)n1,train,8,0,1,484568
pos,POS-C011127,CCc1n[nH]c(=O)c(C(=O)Nc2ccc(C(=O)O)cc2)c1CC,train,5,0,1,131213
pos,POS-C011128,CCc1n[nH]c(=O)c(CNC(=O)C2CC23CCOCC3)c1CC,train,8,0,1,194474
pos,POS-C011130,CCc1n[nH]c(C(=O)N2CCCCCC2)c1Cl,train,8,0,1,31138
pos,POS-C011131,CCc1n[nH]c(C(=O)N2C[C@H](NC(=O)CCc3cn[nH]c3)[C@@H](c3cnn(C)c3)C2)c1Cl,train,5,0,1,294478
pos,POS-C011132,CCc1n[nH]c(CNC(=O)NC2(C)CCCC2)n1,train,5,0,1,33095
pos,POS-C011133,CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,train,5,0,1,542670
pos,POS-C011134,CCc1nc(-c2cc(S(=O)(=O)Nc3ccc(F)cc3F)c(C)s2)cs1,train,5,0,1,120360
pos,POS-C011135,CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,train,4,0,1,532705
pos,POS-C011136,CCc1nc(-c2ccc(N3CCN(C(=O)COC)CC3)nc2)no1,train,8,0,1,146778
pos,POS-C011137,CCc1nc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCC4)CC3)cc2)no1,train,5,0,1,345271
pos,POS-C011139,CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1,train,9,0,1,363148
pos,POS-C011140,CCc1nc(-c2ccccc2NC(=O)C(C)Oc2ccccc2F)n[nH]1,train,8,0,1,248857
pos,POS-C011141,CCc1nc(-c2ccccc2NC(=O)C2CCCC2)n[nH]1,train,8,0,1,143303
pos,POS-C011144,CCc1nc(-n2cccc2)sc1C(=O)NC1CCC(C)CC1,train,9,0,1,190719
pos,POS-C011146,CCc1nc(-n2cccc2)sc1C(=O)O,train,8,0,1,491
pos,POS-C011147,CCc1nc(-n2nnc3cc(C)c(C)cc32)c2c3c(sc2n1)CCCC3,train,5,0,1,285522
pos,POS-C011148,CCc1nc(=O)c2ccccc2n1-c1cccc(C(F)(F)F)c1,train,6,0,1,157695
pos,POS-C011149,CCc1nc(C#N)c(N2CCN(c3cc(Nc4ccc(C)cc4)ncn3)CC2)o1,train,8,0,1,316235
pos,POS-C011150,CCc1nc(C#N)c(NCC(c2ccccc2)N2CCOCC2)o1,train,8,0,1,225505
pos,POS-C011151,CCc1nc(C#N)cc(N2CCC([C@@H]3CC[C@H](C(=O)N(C)C)O3)CC2)n1,train,8,0,1,270618
pos,POS-C011154,CCc1nc(C(=O)O)nn1-c1ccccc1,train,8,0,1,11652
pos,POS-C011156,CCc1nc(C(=O)O)nn1-c1ccccc1F,train,6,0,1,503495
pos,POS-C011157,CCc1nc(C(C)C)ccc1C(=O)N1CCCN(C(C)=O)CC1,train,8,0,1,235824
pos,POS-C011158,CCc1nc(C(C)C)ccc1C(=O)O,train,8,0,1,16862
pos,POS-C011159,CCc1nc(C(C)NC(=O)NC2CCCc3cn[nH]c32)n[nH]1,train,5,0,1,77410
pos,POS-C011161,CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,train,22,0,1,404426
pos,POS-C011163,CCc1nc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)s1,train,5,0,1,48935
pos,POS-C011165,CCc1nc(C)c(C(=O)O)s1,train,8,0,1,434545
pos,POS-C011166,CCc1nc(C)c2c(C)c(C(=O)O)sc2n1,train,6,0,1,13120
pos,POS-C011168,CCc1nc(C)cc(NCC2CCN(C(C)=O)CC2)n1,train,8,0,1,113722
pos,POS-C011171,CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,train,6,0,1,549367
pos,POS-C011173,CCc1nc(C2CCCN2C(=O)Nc2ccncc2)no1,train,8,0,1,69709
pos,POS-C011174,CCc1nc(C2CCN(C(=O)c3ccc(OC)nc3OC)CC2)n[nH]1,train,8,0,1,191446
pos,POS-C011175,CCc1nc(C2CN(C(=O)c3ccc(OC)cc3)Cc3cn[nH]c32)n[nH]1,train,8,0,1,219698
pos,POS-C011178,CCc1nc(CC(=O)O)cs1,train,8,0,1,434489
pos,POS-C011179,CCc1nc(CN2CCCCC2c2nnc(C3CCC3)o2)cs1,train,8,0,1,193409
pos,POS-C011181,CCc1nc(CNC(=O)N2CCC(CN3CCNC3=O)CC2)co1,train,8,0,1,153843
pos,POS-C011184,CCc1nc(CNc2cccc3c2C(=O)NC3)no1,train,5,0,1,42316
pos,POS-C011185,CCc1nc(N)n(CC(=O)NCc2ccc(F)cc2F)c(=O)c1C,train,5,0,1,133876
pos,POS-C011186,CCc1nc(N)n(CC(=O)Nc2cccc(C)c2C)c(=O)c1C,train,5,0,1,188100
pos,POS-C011187,CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,train,13,0,1,505501
pos,POS-C011188,CCc1nc(N)sc1C(=O)O,train,8,0,1,430664
pos,POS-C011189,CCc1nc(N2CC3CN(C(=O)C4CC=CCC4)CC3C2)[nH]c(=O)c1F,train,8,0,1,266631
pos,POS-C011190,CCc1nc(N2CC3CN(C(=O)c4cncc(Br)c4)CC3C2)[nH]c(=O)c1F,train,5,0,1,212233
pos,POS-C011193,CCc1nc(N2CCN(c3ncccn3)CC2)c2ccsc2n1,train,8,0,1,462808
pos,POS-C011194,CCc1nc(N2CCN3C(=O)CCC3C2)c2scc(C)c2n1,train,6,0,1,519697
pos,POS-C011196,CCc1nc(NS(=O)(=O)c2cc(C)ccc2C)no1,train,5,0,1,27773
pos,POS-C011197,CCc1nc(Nc2cnn(Cc3ccccn3)c2)c2ccsc2n1,train,5,0,1,165722
pos,POS-C011198,CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2,train,6,0,1,468163
pos,POS-C011200,CCc1nc(OCC(=O)Nc2cccc(C(C)=O)c2)c2ccccc2n1,train,8,0,1,280338
pos,POS-C011203,CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1,train,4,0,1,406106
pos,POS-C011208,CCc1nc2c(NC(=O)c3ccc(C(F)(F)F)cc3)cccn2n1,train,8,0,1,119051
pos,POS-C011210,CCc1nc2c(NC(=O)c3ccc(F)c(Cl)c3)cccn2n1,train,5,0,1,83169
pos,POS-C011211,CCc1nc2c(NC(=O)c3ccccc3Br)cccn2n1,train,5,0,1,84984
pos,POS-C011212,CCc1nc2cc(-c3noc(-c4cc5ccccc5oc4=O)n3)ccc2o1,train,5,0,1,481213
pos,POS-C011213,CCc1nc2cc(-c3noc(-c4ccc5c(c4)OCO5)n3)ccc2o1,train,5,0,1,471853
pos,POS-C011214,CCc1nc2cc(-c3noc(-c4cccc5[nH]ccc45)n3)ccc2o1,train,6,0,1,477719
pos,POS-C011215,CCc1nc2cc(-c3noc(-c4nccc5ccccc45)n3)ccc2o1,train,3,0,1,274136
pos,POS-C011216,CCc1nc2cc(-c3noc(C4(c5ccccc5)CC4)n3)ccc2o1,train,8,0,1,276697
pos,POS-C011217,CCc1nc2cc(-c3noc(CCc4ccccc4OC)n3)ccc2o1,train,5,0,1,280333
pos,POS-C011219,CCc1nc2cc(CNC(=O)Cc3ccccc3C)ccc2n1C,train,6,0,1,289292
pos,POS-C011220,CCc1nc2cc(N3CCCC(C(=O)N(C)C)C3)cnc2nc1CC,train,15,0,2,270546
pos,POS-C011221,CCc1nc2cc(N3CCCC(C(=O)Nc4ccc(OC)cc4OC)C3)cnc2nc1CC,train,8,0,1,380885
pos,POS-C011222,CCc1nc2cc3c(cc2n1CC(=O)N1CCCCC1)OCCO3,train,6,0,1,228362
pos,POS-C011224,CCc1nc2ccc(C(=O)N3Cc4cccnc4C3)cc2s1,train,13,0,2,162437
pos,POS-C011225,CCc1nc2ccc(C(=O)NC3CCC(CO)CC3)cc2nc1CC,train,16,0,1,297840
pos,POS-C011227,CCc1nc2ccc(Cl)cn2c1C(=O)NCc1cc(C)ccn1,train,5,0,1,467430
pos,POS-C011228,CCc1nc2ccc(Cl)cn2c1C(=O)Nc1ccc(F)c(NC(N)=O)c1,train,8,0,1,161070
pos,POS-C011230,CCc1nc2ccccc2c(=O)n1/N=C/c1ccc(Cl)cc1,train,8,0,1,465763
pos,POS-C011231,CCc1nc2ccccc2c(C(=O)NCC(=O)N2CCOCC2)c1C,train,13,0,1,261979
pos,POS-C011232,CCc1nc2ccccc2c(C(=O)Nc2c(C)cccc2C)c1C,train,7,0,1,312970
pos,POS-C011234,CCc1nc2ccccc2n1C1CCN(C(=O)C(C)NC(C)=O)CC1,train,8,0,1,269080
pos,POS-C011235,CCc1nc2ccccc2n1CC(=O)N1CCCCC1c1ncc[nH]1,train,8,0,1,262751
pos,POS-C011237,CCc1nc2ccccc2n1CC(O)COc1ccc(C)c(C)c1,train,8,0,1,292405
pos,POS-C011238,CCc1nc2oc3ccc(Br)cc3c(=O)c2c(=O)n1Cc1ccco1,train,4,0,1,471839
pos,POS-C011239,CCc1nc2sc(C(=O)Nc3ccc(F)cc3)c(N)c2cc1C,train,8,0,1,164254
pos,POS-C011242,CCc1nc2sc(C(c3cccc(Br)c3)N3CCN(C)CC3)c(O)n2n1,train,8,0,1,223270
pos,POS-C011244,CCc1nc2sc(C(c3ccco3)N3CCN(c4ccccc4F)CC3)c(O)n2n1,train,8,0,1,312867
pos,POS-C011245,CCc1nc2sc(C)cn2c1C(=O)O,train,7,0,1,439485
pos,POS-C011247,CCc1ncc(C(=O)O)[nH]1,train,6,0,1,430548
pos,POS-C011248,CCc1ncc(CNC(=O)N2CCN(C(=O)N3CCCCC3)CC2)o1,train,8,0,1,196687
pos,POS-C011249,CCc1ncc(NC(=O)N2CCC(Cc3ccc(F)cc3)C2)cn1,train,8,0,1,530311
pos,POS-C011250,CCc1nccn1-c1c(C(=O)O)c(C)nn1C,train,8,0,1,15955
pos,POS-C011251,CCc1nccn1CC1CCN(C(=O)Nc2ccccc2OC)CC1,train,8,0,1,269184
pos,POS-C011252,CCc1nccn1CC1CCN(S(=O)(=O)c2ccc(C)cc2)CC1,train,8,0,1,233114
pos,POS-C011254,CCc1nccn1Cc1nc(-c2cccc(C(F)(F)F)c2)no1,train,8,0,1,85839
pos,POS-C011255,CCc1nccn1S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)n3ccnc3CC)cc2)cc1,train,5,0,1,334727
pos,POS-C011256,CCc1ncn(C)c1NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1,train,7,0,1,544973
pos,POS-C011257,CCc1ncnc(N(C)CC2CCN(C(=O)c3[nH]c4ccccc4c3OC)CC2)c1F,train,8,0,1,357568
pos,POS-C011258,CCc1ncnc(N(C)CC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1F,train,5,0,1,292101
pos,POS-C011259,CCc1ncnc(N(C)CC2CCN(Cc3noc(C)n3)CC2)c1F,train,8,0,1,471080
pos,POS-C011261,CCc1ncnc(N(C)CC2CCN(c3ncnc4ccccc34)CC2)c1F,train,5,0,1,319734
pos,POS-C011264,CCc1ncnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)c1F,train,8,0,1,251996
pos,POS-C011265,CCc1ncnc(N2CC3C(=O)N(c4ccccc4)C(=O)C3C2)c1F,train,7,0,1,206693
pos,POS-C011266,CCc1ncnc(N2CC3CN(C4CCN(CC(F)(F)F)C4=O)CC3C2)c1F,train,8,0,1,226993
pos,POS-C011267,CCc1ncnc(N2CC3CN(Cc4ncoc4C(C)C)CC3C2)c1F,train,8,0,1,268217
pos,POS-C011269,CCc1ncnc(N2CC3CN(c4ccc(C#N)nc4)CC3C2)c1F,train,6,0,1,213342
pos,POS-C011272,CCc1ncnc(N2CCC(N(C)S(C)(=O)=O)C2)c1F,train,8,0,1,31975
pos,POS-C011274,CCc1ncnc(N2CCC(OCC#CCN3CCN(C)CC3)CC2)c1F,train,8,0,1,300722
pos,POS-C011276,CCc1ncnc(N2CCC3CN(c4ccc(C#N)cn4)CC32)c1F,train,8,0,1,213353
pos,POS-C011277,CCc1ncnc(N2CCCC(C(=O)N3CCSCC3)C2)c1F,train,6,0,1,150290
pos,POS-C011279,CCc1ncnc(N2CCCN(Cc3ccn(C)c(=O)c3)CC2)c1F,train,8,0,1,230490
pos,POS-C011280,CCc1ncnc(N2CCCN(S(=O)(=O)C3CC3)CC2)c1F,train,6,0,1,76598
pos,POS-C011281,CCc1ncnc(N2CCCN(c3nc4ccsc4c(=O)n3C)CC2)c1F,train,5,0,1,530388
pos,POS-C011282,CCc1ncnc(N2CCCN(c3nccc(C#N)n3)CC2)c1F,train,8,0,1,134311
pos,POS-C011284,CCc1ncnc(N2CCN(C(=O)c3ccco3)CC2)c1F,train,8,0,1,95831
pos,POS-C011286,CCc1ncnc(N2CCN(c3ncccn3)CC2)c1F,train,8,0,1,68582
pos,POS-C011287,CCc1ncnc(N2CCN(c3ncnc4cc[nH]c34)CC2)c1F,train,8,0,1,134303
pos,POS-C011289,CCc1ncnc(NCC2(c3ccccc3)CC(O)C2)c1F,train,8,0,1,179205
pos,POS-C011291,CCc1ncnc(NCc2cccnc2N2CCCC2)c1F,train,9,0,1,142009
pos,POS-C011293,CCc1ncnc(NCc2sc(C)nc2C)c1F,train,8,0,1,450178
pos,POS-C011295,CCc1ncnc(OC2CCN(C(=O)CNC(C)=O)C2)c1F,train,5,0,1,73324
pos,POS-C011296,CCc1ncnc(OC2CCN(C(=O)Cc3ccsc3)C2)c1F,train,16,0,2,134246
pos,POS-C011297,CCc1ncnc(OC2CCN(C(=O)NCc3ccccc3)C2)c1F,train,5,0,1,220662
pos,POS-C011298,CCc1ncnc(OC2CCN(C(=O)c3cccc(C#N)c3)C2)c1F,train,8,0,1,206653
pos,POS-C011301,CCc1ncnc(OCC2CCN(c3nccc(OC)n3)CC2)c1F,train,8,0,1,186378
pos,POS-C011303,CCc1ncncc1C(=O)NC1CCN(S(=O)(=O)CC)CC1,train,5,0,1,78318
pos,POS-C011304,CCc1ncncc1C(=O)Nc1cc(C(F)(F)F)c[nH]c1=O,train,5,0,1,36770
pos,POS-C011306,CCc1nn(-c2cc(Nc3c(F)cccc3F)ncn2)c(N)c1C#N,train,7,0,1,118911
pos,POS-C011307,CCc1nn(-c2cc(Oc3ccccc3)ncn2)c(N)c1C#N,train,5,0,1,461632
pos,POS-C011308,CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl,train,5,0,1,312273
pos,POS-C011309,CCc1nn(C)c(CC)c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1,train,8,0,1,155260
pos,POS-C011310,CCc1nn(C)c(CC)c1S(=O)(=O)NC(C(=O)O)c1cccc(C)c1,train,5,0,1,190557
pos,POS-C011311,CCc1nn(C)c(OC)c1CNC(=O)N1CCN(c2cccs2)CC1,train,8,0,1,471239
pos,POS-C011313,CCc1nn(C)c2n[nH]c(NC(=O)c3ccc(C)cc3)c12,train,5,0,1,97249
pos,POS-C011314,CCc1nn(C)cc1C(=O)N(Cc1cc(C)nc(N2CCCCC2)n1)CC(C)C,train,8,0,1,346791
pos,POS-C011315,CCc1nn(C)cc1C(=O)N1CC[C@H]2CC[C@]21c1nnc(C(C)C)o1,train,7,0,1,233717
pos,POS-C011316,CCc1nn(C)cc1C(=O)NC1c2ccccc2CC1O,train,5,0,1,137801
pos,POS-C011317,CCc1nn(C)cc1C(=O)NCc1ccc(CO)cc1,train,5,0,1,102679
pos,POS-C011318,CCc1nn(C)cc1C(=O)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,train,8,0,1,225340
pos,POS-C011321,CCc1nn(C)cc1NC(=O)C1CCN(C(=O)N(C)C)CC1,train,8,0,1,114483
pos,POS-C011323,CCc1nn(C)cc1NC(=O)N1CCC(c2ccccc2C)CC1,train,8,0,1,268741
pos,POS-C011326,CCc1nn(C)cc1NC(=O)NCc1cc(C(F)(F)F)nn1C,train,8,0,1,452100
pos,POS-C011329,CCc1nn(C)cc1NC(=O)c1ccn(C(C)C)n1,train,8,0,1,452617
pos,POS-C011330,CCc1nn(C)cc1NC(=O)c1csc(C(C)(C)C)n1,train,8,0,1,76038
pos,POS-C011331,CCc1nn(C)cc1NS(=O)(=O)c1c(C)cnn1C,train,8,0,1,18136
pos,POS-C011332,CCc1nn(C)cc1NS(=O)(=O)c1cc(C)c(F)cc1F,train,8,0,1,43035
pos,POS-C011333,CCc1nn(C)cc1NS(=O)(=O)c1cc2c(cc1Cl)OCCO2,train,5,0,1,65336
pos,POS-C011334,CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,train,16,0,1,381018
pos,POS-C011335,CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1,train,8,0,1,172039
pos,POS-C011338,CCc1nn2c(CNC(=O)c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)nc2s1,train,8,0,1,304103
pos,POS-C011339,CCc1nn2c(CNS(=O)(=O)Cc3ccc(C)c(C)c3)c(-c3ccccc3)nc2s1,train,8,0,1,338104
pos,POS-C011342,CCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)N3CCCCCC3)c1)NC(=O)CCC2=O,train,8,0,1,343504
pos,POS-C011344,CCc1nnc(-c2cc(NC(=O)C3CCN(C(C)=O)CC3)c(C)s2)o1,train,5,0,1,188743
pos,POS-C011345,CCc1nnc(-c2ccc(=O)n(CC(=O)NCc3ccc(F)c(Cl)c3)c2)o1,train,5,0,1,203012
pos,POS-C011346,CCc1nnc(-c2ccc(NC(=O)c3ccc(F)cc3)cc2)o1,train,8,0,1,159419
pos,POS-C011347,CCc1nnc(-c2ccc(OC)c(I)c2)o1,train,16,0,2,11557
pos,POS-C011348,CCc1nnc(-c2ccc(S(=O)(=O)N3CCCC(C)C3)o2)o1,train,8,0,1,73861
pos,POS-C011350,CCc1nnc(-c2cccc(S(=O)(=O)NCc3ccccc3)c2)o1,train,5,0,1,167898
pos,POS-C011351,CCc1nnc(C2CCN(C(=O)Cc3ccccc3)CC2)s1,train,8,0,1,184148
pos,POS-C011354,CCc1nnc(C2CCN(c3cc(C)nc4cc(C)nn34)CC2)s1,train,5,0,1,189189
pos,POS-C011355,CCc1nnc(C2CCN(c3ncnc4ccc(F)cc34)CC2)s1,train,6,0,1,171218
pos,POS-C011357,CCc1nnc(C2CCN(c3ncnc4nc[nH]c34)CC2)s1,train,6,0,1,69888
pos,POS-C011358,CCc1nnc(CNc2ccc(C(=O)N3CCCCC3C)c(Cl)c2)o1,train,8,0,1,226843
pos,POS-C011359,CCc1nnc(NC(=O)C2(C)COC(c3ccccc3)OC2)s1,train,8,0,1,138973
pos,POS-C011360,CCc1nnc(NC(=O)C2CC(=O)N(c3cccc(C)c3)C2)s1,train,5,0,1,135589
pos,POS-C011361,CCc1nnc(NC(=O)CCCOc2ccc(Cl)cc2C)s1,train,8,0,1,98384
pos,POS-C011362,CCc1nnc(NC(=O)CN2C(=O)C3CCCCC3C2=O)s1,train,8,0,1,72402
pos,POS-C011364,CCc1nnc(NC(=O)CSc2nc(SC)ns2)s1,train,8,0,1,440278
pos,POS-C011365,CCc1nnc(NC(=O)CSc2nnc(CNc3ccc(C)c(Cl)c3)n2-c2ccccc2)s1,train,8,0,1,333523
pos,POS-C011367,CCc1nnc(NC(=O)NC2(c3ccc(F)cc3)CCOCC2)s1,train,5,0,1,518755
pos,POS-C011368,CCc1nnc(NC(=O)c2cc(OC)c(OC)cc2OC)s1,train,8,0,1,69453
pos,POS-C011369,CCc1nnc(NC(=O)c2ccc(-c3ccccc3Cl)o2)s1,train,5,0,1,456024
pos,POS-C011370,CCc1nnc(NC(=O)c2ccc(F)nc2)s1,train,5,0,1,9105
pos,POS-C011371,CCc1nnc(NC(=O)c2ccc(Oc3ccccc3)cc2)s1,train,8,0,1,162282
pos,POS-C011372,CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)s1,train,8,0,1,172642
pos,POS-C011373,CCc1nnc(NC(=O)c2csc3c2CCC(C)C3)s1,train,5,0,1,69585
pos,POS-C011376,CCc1nnc(SCC(=O)Nc2cccc(Br)c2)o1,train,5,0,1,449182
pos,POS-C011379,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2CC2c2ccc(Cl)cc2Cl)o1,train,5,0,1,212316
pos,POS-C011381,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)COc2ccc(F)c(Cl)c2)o1,train,5,0,1,129436
pos,POS-C011382,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)Cc2coc3cc(C)c(C)cc23)o1,train,5,0,1,289902
pos,POS-C011383,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)Cn2cc(C)c3ccccc32)o1,train,8,0,1,260240
pos,POS-C011385,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2cc3ccc(C)cc3nc2C)o1,train,8,0,1,287714
pos,POS-C011386,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2ccnc(OC3CCCCC3)c2)o1,train,8,0,1,297027
pos,POS-C011387,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2csc3c2CCCC3)o1,train,5,0,1,183674
pos,POS-C011388,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2csc3ccccc23)o1,train,5,0,1,167913
pos,POS-C011389,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2sc(C3CCCC3)nc2C)o1,train,8,0,1,231888
pos,POS-C011390,CCc1nnc2c(SCC(=O)Nc3ccccc3Br)nc3ccccc3n12,train,5,0,1,240826
pos,POS-C011391,CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12,train,8,0,1,488690
pos,POS-C011392,CCc1nnc2ccc(-c3noc(-c4cc(F)ccc4F)n3)cn12,train,6,0,1,116429
pos,POS-C011394,CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12,train,5,0,1,488339
pos,POS-C011395,CCc1nnc2ccc(N3CCOC4(CCC4)C3)nn12,train,8,0,1,73976
pos,POS-C011397,CCc1nnc2sc(-c3ccc(NC(=O)c4cc(OC)c(OC)c(OC)c4)cc3)nn12,train,8,0,1,311775
pos,POS-C011398,CCc1nnc2sc(-c3ccc(OC)c(NS(=O)(=O)c4ccccc4)c3)nn12,train,8,0,1,208047
pos,POS-C011399,CCc1nnsc1C(=O)N1CCC[C@H](C(=O)O)C1,train,5,0,1,16469
pos,POS-C011400,CCc1noc(-c2cccn2Cc2ccc(OC)c(F)c2)n1,train,10,0,2,126466
pos,POS-C011402,CCc1noc(C(C)N2CCN(C(=O)NCc3ccco3)CC2)n1,train,5,0,1,151678
pos,POS-C011405,CCc1noc(C2(NC(=O)c3cc(-c4ccccc4)n[nH]3)CCCCC2)n1,train,8,0,1,290534
pos,POS-C011406,CCc1noc(CC)c1CC(=O)N1c2ccccc2OCC1C,train,8,0,1,224347
pos,POS-C011407,CCc1noc(CN(C)C(=O)c2cc(C)cc3cn[nH]c23)n1,train,5,0,1,97357
pos,POS-C011410,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)N2CCCc3ccccc32)c1,train,8,0,1,547240
pos,POS-C011411,CCc1noc(NC(C)=O)c1-c1ccc(C)c(S(=O)(=O)Nc2c(C)cc(C)cc2C)c1,train,8,0,1,547656
pos,POS-C011412,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CC=C(c3ccccc3)CC2)c1,train,8,0,1,378315
pos,POS-C011413,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)N2CCC(C)CC2)c1,train,8,0,1,484639
pos,POS-C011414,CCc1noc(NC(C)=O)c1-c1ccc(OC)c(S(=O)(=O)NC2CCCCCC2)c1,train,5,0,1,543854
pos,POS-C011415,CCc1noc2ncc(C(=O)N3CCC(c4ccccn4)CC3)cc12,train,8,0,1,253850
pos,POS-C011416,CCc1nocc1CN(C)C(=O)c1ccc2[nH]c(=O)n(C)c2c1,train,5,0,1,135734
pos,POS-C011417,CCc1nocc1CN(C)C(=O)c1ccc2c(C)cc(=O)[nH]c2c1,train,5,0,1,213580
pos,POS-C011420,CCc1nsc(N2CCC(Oc3ccccn3)CC2)n1,train,8,0,1,72490
pos,POS-C011421,CCc1nsc(N2CCC3(CC2)CC(O)CNC3=O)n1,train,5,0,1,51528
pos,POS-C011422,CCc1nsc(N2CCCN(S(=O)(=O)CCCC(C)(C)C)CC2)n1,train,7,0,1,155314
pos,POS-C011423,CCc1nsc(N2CCN(C(=O)Nc3cn(C)nc3CC)CC2)n1,train,8,0,1,113124
pos,POS-C011425,CCc1oc(-c2ccccc2)cc1C(=O)Nc1ccc(OC)cc1,train,8,0,1,280913
pos,POS-C011426,CCc1oc(C(=O)O)cc1CN1CCC[C@H]2OCC[C@H]21,train,5,0,1,109471
pos,POS-C011427,CCc1oc2ccccc2c1CN(C)C(=O)[C@@H]1CCCN1C(=O)NC(C)C,train,5,0,1,325183
pos,POS-C011428,CCc1occc(=O)c1O,train,5,0,1,434013
pos,POS-C011431,CCc1ocnc1C(=O)N1CCOc2cc(O)ccc2C1,train,5,0,1,93673
pos,POS-C011432,CCc1onc(C)c1C1CCCN1C(=O)c1ccnn1CC,train,8,0,1,149155
pos,POS-C011433,CCc1onc(C)c1C[S+]([O-])c1ncccc1Cl,train,5,0,1,25029
pos,POS-C011434,CCc1onc(C)c1NC(=O)N1CCc2ccc(O)cc2C1,train,5,0,1,138406
pos,POS-C011435,CCc1onc(C)c1NC(=O)NC(C)c1cc(C)cc(C)c1,train,5,0,1,470255
pos,POS-C011436,CCc1onc(C)c1NC(=O)NC(C)c1ncc(C)s1,train,8,0,1,49307
pos,POS-C011438,CCc1onc(C)c1NC(=O)NCC1CCc2ccccc2CC1,train,5,0,1,266834
pos,POS-C011439,CCc1onc(C)c1NC(=O)NCc1c(C)nn(C)c1C,train,8,0,1,77166
pos,POS-C011440,CCc1sc(C(=O)N2CC(n3nc(C)nc3C)C2)cc1C,train,8,0,1,106933
pos,POS-C011441,CCc1sc(C(=O)N2CCN3C(=O)NC(=O)C3C2)cc1C,train,5,0,1,69086
pos,POS-C011443,CCc1sc(C(=O)NCc2nc(C)c(C(=O)O)s2)cc1C,train,8,0,1,66627
pos,POS-C011444,CCc1sc(NC(=O)c2cc3c([nH]c2=O)CCCC3=O)nc1-c1ccc2c(c1)CCCC2,train,5,0,1,376695
pos,POS-C011446,CCn1[nH]c(C(=O)O)cc1=O,train,5,0,1,430768
pos,POS-C011447,CCn1c(-c2ccc(OC)c(F)c2)csc1=Nc1ccccc1,train,8,0,1,206445
pos,POS-C011448,CCn1c(-c2ccn[nH]2)nnc1N1C[C@H]2CC[C@H]2C1,train,7,0,1,49521
pos,POS-C011449,CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OC[C@H]3CCCNC3)c21,train,5,0,1,323554
pos,POS-C011450,CCn1c(-c2nonc2N)nc2c(C#CCO)ncc(OCCCN)c21,train,5,0,1,140657
pos,POS-C011451,CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,train,4,0,1,402575
pos,POS-C011455,CCn1c(=O)[nH]c2cc(C(=O)O)ccc21,train,5,0,1,556
pos,POS-C011456,CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21,train,10,0,1,362662
pos,POS-C011458,CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21,train,2,0,1,497748
pos,POS-C011460,CCn1c(=O)c(-c2ccn[nH]2)cc2c(C)nc(N)nc21,train,5,0,1,42536
pos,POS-C011461,CCn1c(=O)c(-c2nc(-c3cccs3)no2)c(O)c2ccccc21,train,5,0,1,158053
pos,POS-C011462,CCn1c(=O)c(=O)[nH]c2cc(C(=O)NCC3CN(C)CCO3)ccc21,train,8,0,1,525962
pos,POS-C011467,CCn1c(=O)c(NCc2ccc(F)cc2Cl)nc2ccncc21,train,5,0,1,119906
pos,POS-C011468,CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O,train,5,0,1,223704
pos,POS-C011470,CCn1c(=O)c2cc(C(N)=O)c(N)nc2n(C2CC2)c1=O,train,5,0,1,43857
pos,POS-C011472,CCn1c(=O)c2ccnn2c2ccc(C(=O)N3CCC(C)CC3)cc21,train,8,0,1,259972
pos,POS-C011473,CCn1c(=O)n(CC(=O)N2CCC[C@H]3C(=O)N(C)C[C@H]32)c2ccccc21,train,5,0,1,535748
pos,POS-C011474,CCn1c(=O)n(CC(=O)Nc2cnc(CC3CC3)nc2)c2ccccc21,train,5,0,1,257181
pos,POS-C011475,CCn1c(=O)n(CC(=O)O)c2ccccc21,train,8,0,1,13368
pos,POS-C011476,CCn1c(=O)n(CC)c2cc(NC3=C(C(N)=O)S(=O)(=O)c4ccccc43)ccc21,train,5,0,1,283468
pos,POS-C011478,CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21,train,4,0,1,358065
pos,POS-C011479,CCn1c(C(=O)NC(C)CCc2ccccc2)cc2sccc21,train,5,0,1,259544
pos,POS-C011481,CCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2cc(S(=O)(=O)N(C)C)ccc21,train,5,0,1,492644
pos,POS-C011482,CCn1c(C(=O)NCCc2ccccc2)cc2sc(Cl)cc21,train,5,0,1,166324
pos,POS-C011483,CCn1c(C(=O)NCc2ccccc2OC)cc2sccc21,train,8,0,1,523752
pos,POS-C011484,CCn1c(C(=O)Nc2ccccn2)nnc1N1CCC(OC)CC1,train,8,0,1,149726
pos,POS-C011487,CCn1c(C)c(C(C)=O)c2cc(OCC(O)CN3CCN(CCO)CC3)ccc21,train,8,0,1,346484
pos,POS-C011489,CCn1c(C)cc(C(=O)O)c1C,train,8,0,1,441942
pos,POS-C011492,CCn1c(C)nnc1CN1CCCCC1CS(N)(=O)=O,train,8,0,1,33876
pos,POS-C011493,CCn1c(C)nnc1CN1CCN(c2cncc(OC)c2)CC1,train,5,0,1,521245
pos,POS-C011495,CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2cccnc21,train,8,0,1,531664
pos,POS-C011497,CCn1c(C2CCN(C(=O)c3ccsc3)C2)nc2cccnc21,train,9,0,1,172947
pos,POS-C011502,CCn1c(C2NCCC2C2CC2)n[nH]c1=O,train,5,0,1,18492
pos,POS-C011503,CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O,train,6,0,1,415040
pos,POS-C011504,CCn1c(CCNC(=O)Cc2ccc(Cl)cc2)nc2cccnc21,train,8,0,1,212669
pos,POS-C011505,CCn1c(CCNC(=O)N2CCC3(CCO3)CC2)nc2ccccc21,train,8,0,1,269011
pos,POS-C011506,CCn1c(CCNC(=O)c2ccc(OC)nc2)nc2cccnc21,train,8,0,1,177497
pos,POS-C011509,CCn1c(CCc2ccccc2NS(=O)(=O)c2cc(F)ccc2F)nc2ccccc21,train,8,0,1,349746
pos,POS-C011511,CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1,train,8,0,1,310799
pos,POS-C011512,CCn1c(CN2CCN(Cc3ccccc3)CC2)nc2ccccc21,train,8,0,1,321912
pos,POS-C011515,CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)c1ccccc1,train,8,0,1,313896
pos,POS-C011516,CCn1c(CNc2ccc(Cl)cc2)nnc1SCC#N,train,8,0,1,451418
pos,POS-C011518,CCn1c(CO)nn(-c2cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O,train,5,0,1,304804
pos,POS-C011520,CCn1c(CSc2nc(C)cc(C)n2)nc2cc(NC(=O)c3cccnc3)ccc21,train,8,0,1,334796
pos,POS-C011521,CCn1c(CSc2nc3ccccc3s2)nc2ccccc21,train,8,0,1,162651
pos,POS-C011523,CCn1c(Cc2ccccc2)nnc1SCC(=O)Nc1ccccc1N1CCOCC1,train,5,0,1,357157
pos,POS-C011526,CCn1c(N2CCC(c3nc(C(C)C)no3)CC2)nc2cc(C(=O)O)cnc21,train,7,0,1,266060
pos,POS-C011527,CCn1c(N2CCCC(C(=O)NCC3CCN(Cc4cccc(F)c4)CC3)C2)cc(=O)n(C)c1=O,train,8,0,1,389281
pos,POS-C011528,CCn1c(N2CCCC(C(=O)NCc3ccco3)C2)cc(=O)n(C)c1=O,train,8,0,1,231973
pos,POS-C011530,CCn1c(NC(=O)CCC2CCOCC2)nc2cc(C#N)ccc21,train,8,0,1,225274
pos,POS-C011533,CCn1c(NCCCn2nc(C)cc2C)nc2cc(C(=O)O)cnc21,train,8,0,1,189069
pos,POS-C011534,CCn1c(NCCSc2nc3ccccc3n2C)nc2ccccc21,train,8,0,1,257504
pos,POS-C011536,CCn1c(SC(C)C)nnc1-c1cc(-c2ccccc2)sc1N,train,8,0,1,469595
pos,POS-C011537,CCn1c(SCC(=O)N/N=C/c2ccco2)nnc1-c1ccc(Br)cc1,train,5,0,1,522467
pos,POS-C011538,CCn1c(SCC(=O)NC)nnc1-c1ccc(Cl)cc1Cl,train,8,0,1,41165
pos,POS-C011539,CCn1c(SCC(=O)NCCc2ccccc2)nnc1-c1c[nH]c2ccccc12,train,8,0,1,336754
pos,POS-C011540,CCn1c(SCC(=O)Nc2ccc(Br)cc2)nnc1C1CCCCC1,train,5,0,1,226694
pos,POS-C011541,CCn1c(SCC(=O)Nc2ccc(C)cc2)nc2ccccc21,train,8,0,1,214192
pos,POS-C011542,CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(oc3ccccc32)c1=O,train,5,0,1,274397
pos,POS-C011543,CCn1c(SCC(=O)Nc2ccccc2)nnc1-c1cccnc1,train,8,0,1,169268
pos,POS-C011544,CCn1c(SCC(=O)Nc2ccccc2C)nnc1-c1ccco1,train,8,0,1,172411
pos,POS-C011546,CCn1c(SCC(=O)Nc2nnc(-c3cccs3)s2)nnc1-c1cccs1,train,8,0,1,121782
pos,POS-C011547,CCn1c(SCC(=O)Nc2nnc(SCc3cccc(C)c3)s2)nnc1-c1ccc(N)cc1,train,8,0,1,336856
pos,POS-C011548,CCn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cc(OC)c(OC)c(OC)c1,train,8,0,1,542097
pos,POS-C011549,CCn1c(SCC(=O)c2ccc3c(c2)OCCO3)nc2sc3c(c2c1=O)CCC3,train,5,0,1,308826
pos,POS-C011551,CCn1c(SCCOc2ccc(C)c(C)c2)nc2ccccc21,train,8,0,1,259557
pos,POS-C011552,CCn1c(SCCc2ccccc2)nnc1-c1cn(C)nc1OC,train,8,0,1,184976
pos,POS-C011554,CCn1c(SCc2cccnc2)nnc1-c1c[nH]c2ccccc12,train,16,0,2,208060
pos,POS-C011555,CCn1c(SCc2nc3ccccc3[nH]2)nc2ccccc21,train,8,0,1,165614
pos,POS-C011556,CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,train,13,0,1,451146
pos,POS-C011558,CCn1c([C@@H]2C[C@H](OC)CN2Cc2ccnn2C(C)C)n[nH]c1=O,train,8,0,1,154398
pos,POS-C011562,CCn1c2ccccc2c2cc(CNCCCn3ccnc3)ccc21,train,8,0,1,542595
pos,POS-C011564,CCn1c2ccccc2c2cc(CNCCNCC(C)O)ccc21,train,8,0,1,540454
pos,POS-C011565,CCn1c2ccccc2c2cc(CNCc3ccccc3OC)ccc21,train,8,0,1,353355
pos,POS-C011566,CCn1c2ccccc2c2cc(CNCc3ccccn3)ccc21,train,5,0,1,310890
pos,POS-C011568,CCn1c2ccccc2c2cc(NC(=O)COc3ccccc3)ccc21,train,8,0,1,331471
pos,POS-C011569,CCn1c2ccccc2c2cc(Nc3ccnc(NCCCN4CCOCC4)n3)ccc21,train,22,0,1,380155
pos,POS-C011570,CCn1c2ccccc2c2nnc(SCC(=O)OCC(=O)N(c3ccccc3)c3ccccc3)nc21,train,5,0,1,391028
pos,POS-C011573,CCn1cc(-c2[nH]ncc2C(=O)N2CCCC2)cn1,train,5,0,1,47347
pos,POS-C011574,CCn1cc(-c2ccc(C)cc2)cc1C(=O)N1CCCC(C)C1,train,5,0,1,484498
pos,POS-C011575,CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCC1CCCO1,train,5,0,1,220076
pos,POS-C011576,CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCCOC,train,10,0,1,136688
pos,POS-C011577,CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCc1cccnc1,train,8,0,1,244873
pos,POS-C011578,CCn1cc(-c2ccc(F)cc2)cc1C(=O)N1CCCCCC1,train,5,0,1,261509
pos,POS-C011579,CCn1cc(-c2ccc(F)cc2)cc1C(=O)NCc1ccccn1,train,8,0,1,245588
pos,POS-C011580,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)N1CCCN(C)CC1,train,8,0,1,297890
pos,POS-C011583,CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(N)=NC3CCS(=O)(=O)CC3)cc2c1=O,train,8,0,1,333612
pos,POS-C011586,CCn1cc(-c2ccncc2)cc1C(=O)NCc1cc(C)ccc1C,train,5,0,1,315594
pos,POS-C011588,CCn1cc(-c2nn(C)cc2C(=O)NC2CCCN(c3ccc(C)cc3)C2=O)cn1,train,7,0,1,341309
pos,POS-C011589,CCn1cc(-c2nn(C)cc2C(=O)O)cn1,train,8,0,1,2751
pos,POS-C011591,CCn1cc(-c2noc(CNC(=O)c3cc(F)cc(F)c3)n2)cn1,train,5,0,1,85574
pos,POS-C011592,CCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1,train,8,0,1,348016
pos,POS-C011594,CCn1cc(/C=N/NC(=O)c2ccc(Br)cc2)cn1,train,8,0,1,39251
pos,POS-C011596,CCn1cc(/C=N/NS(=O)(=O)c2ccc(C)cc2)c(C)n1,train,10,0,1,72149
pos,POS-C011597,CCn1cc(Br)c(-c2ccc(NC(=O)N(C)C)cc2)n1,train,10,0,1,67877
pos,POS-C011598,CCn1cc(Br)c(C(=O)NC(=S)Nc2cnn(C)c2C)n1,train,5,0,1,27324
pos,POS-C011600,CCn1cc(Br)c(C(=O)Nc2cccnc2)n1,train,8,0,1,11091
pos,POS-C011602,CCn1cc(C(=O)N2CCCC(c3nc(C)no3)C2)c2ccccc21,train,8,0,1,259937
pos,POS-C011603,CCn1cc(C(=O)N2CCCCC2CC(=O)O)c(C2CC2)n1,train,8,0,1,150676
pos,POS-C011604,CCn1cc(C(=O)NC(=S)Nc2cccc(OC)c2)cn1,train,5,0,1,67098
pos,POS-C011605,CCn1cc(C(=O)NC(C(=O)O)c2ccc(OC)cc2)cn1,train,5,0,1,96930
pos,POS-C011607,CCn1cc(C(=O)NC(C)Cc2c[nH]c3ccccc23)c(=O)c2ccc(C)nc21,train,8,0,1,353702
pos,POS-C011608,CCn1cc(C(=O)NCC2(C(O)c3ccccc3)CC2)c2ccccc21,train,5,0,1,337419
pos,POS-C011610,CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)c(=O)c2cc3c(cc21)OCO3,train,8,0,1,331778
pos,POS-C011612,CCn1cc(C(=O)Nc2cc(OC)c(Cl)cc2OC)c(C)n1,train,5,0,1,98405
pos,POS-C011613,CCn1cc(C(=O)Nc2cc(OC)cc(OC)c2)c(S(=O)(=O)N2CCSCC2)n1,train,5,0,1,232050
pos,POS-C011614,CCn1cc(C(=O)Nc2ccc(-n3ccnn3)cc2)cn1,train,5,0,1,453993
pos,POS-C011618,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)c(C)n1,train,5,0,1,459312
pos,POS-C011620,CCn1cc(C(=O)O)c(-c2cnn(C)c2)n1,train,8,0,1,2764
pos,POS-C011621,CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21,train,4,0,1,224014
pos,POS-C011622,CCn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21,train,6,0,1,21670
pos,POS-C011623,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,train,16,0,1,179389
pos,POS-C011624,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,train,16,0,1,174323
pos,POS-C011626,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,train,13,0,1,513698
pos,POS-C011628,CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21,train,5,0,1,159590
pos,POS-C011631,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,train,13,0,1,510363
pos,POS-C011632,CCn1cc(C(=O)O)c(C(C)C)n1,train,7,0,1,442359
pos,POS-C011633,CCn1cc(C(=O)O)c(C)n1,train,8,0,1,557866
pos,POS-C011635,CCn1cc(C(=O)O)c(C2CCOCC2)n1,train,8,0,1,17371
pos,POS-C011636,CCn1cc(C(=O)O)cn1,train,8,0,1,430466
pos,POS-C011637,CCn1cc(C2C(C(=O)Nc3cc(C)ccn3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(C)n1,train,8,0,1,380813
pos,POS-C011638,CCn1cc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CCC3)c(C)n1,train,8,0,1,228465
pos,POS-C011639,CCn1cc(C2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3[nH]2)cn1,train,8,0,1,479343
pos,POS-C011642,CCn1cc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)cn1,train,8,0,1,223863
pos,POS-C011643,CCn1cc(CC(=O)N2CCCC(c3ncc[nH]3)C2)nn1,train,8,0,1,76104
pos,POS-C011644,CCn1cc(CC(=O)O)c2ccccc21,train,5,0,1,449619
pos,POS-C011647,CCn1cc(CN(C)S(=O)(=O)c2ccc(F)cc2)c(C)n1,train,8,0,1,71243
pos,POS-C011649,CCn1cc(CN2CCN(C(=O)c3cccs3)CC2)ccc1=O,train,5,0,1,525507
pos,POS-C011652,CCn1cc(CNC(=O)c2sc3ccccc3c2Cl)cn1,train,8,0,1,87026
pos,POS-C011654,CCn1cc(Cl)c(C(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)n1,train,8,0,1,306495
pos,POS-C011658,CCn1cc(Cl)c(C(=O)Nc2c(C)nn(Cc3cccc(F)c3)c2C)n1,train,8,0,1,529505
pos,POS-C011659,CCn1cc(Cl)c(C(=O)Nc2ccsc2C(=O)OC)n1,train,8,0,1,505332
pos,POS-C011661,CCn1cc(N2CCCC(NC(=O)OC(C)(C)C)C2)c(=O)n(CC)c1=O,train,8,0,1,237899
pos,POS-C011662,CCn1cc(NC(=O)C(c2ccc(Br)cc2)N2CCCC2)cn1,train,8,0,1,525215
pos,POS-C011663,CCn1cc(NC(=O)C2CCOC2)c(C(N)=O)n1,train,5,0,1,17593
pos,POS-C011665,CCn1cc(NC(=O)N2CCCc3ccccc32)c2ccccc21,train,5,0,1,538968
pos,POS-C011667,CCn1cc(NC(=O)NCCCN2CCCC2=O)c2ccccc21,train,5,0,1,476664
pos,POS-C011668,CCn1cc(NC(=O)NCc2ccc3[nH]c(C)cc3c2)c2ccccc21,train,5,0,1,313573
pos,POS-C011670,CCn1cc(NC(=O)N[C@@H](C)c2ccccc2)ccc1=O,train,8,0,1,137816
pos,POS-C011671,CCn1cc(NC(=O)Nc2ccc(OC(F)F)cc2)c2ccccc21,train,8,0,1,528594
pos,POS-C011674,CCn1cc(NC(=S)Nc2cc(Cl)ccc2OC)c(C(N)=O)n1,train,5,0,1,65429
pos,POS-C011675,CCn1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)nc1C,train,5,0,1,447277
pos,POS-C011679,CCn1cc(S(=O)(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)nc1C,train,8,0,1,182544
pos,POS-C011681,CCn1cc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)cn1,train,5,0,1,78712
pos,POS-C011682,CCn1cc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)nc1C,train,8,0,1,515108
pos,POS-C011685,CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1,train,6,0,1,469623
pos,POS-C011686,CCn1cc(S(=O)(=O)N2CCOC(CC(=O)O)C2)nc1C,train,5,0,1,506286
pos,POS-C011687,CCn1cc(S(=O)(=O)NC(CC(=O)O)c2ccsc2)nc1C,train,5,0,1,508097
pos,POS-C011688,CCn1cc(S(=O)(=O)NCc2ccc(C(=O)O)cc2)nc1C,train,8,0,1,69381
pos,POS-C011689,CCn1cc(S(=O)(=O)Nc2c(C)c(C)nn2C)cn1,train,8,0,1,18162
pos,POS-C011691,CCn1cc2c3c(cccc31)CN(C(=O)Cc1ccccc1C)CC2,train,13,0,2,337350
pos,POS-C011695,CCn1ccc(C(=O)N2CCCN(c3nnc4ccccn34)CC2)n1,train,7,0,1,185083
pos,POS-C011697,CCn1ccc(C(=O)Nc2ccccc2Sc2ccccc2)n1,train,8,0,1,207777
pos,POS-C011698,CCn1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)n1,train,8,0,1,120173
pos,POS-C011701,CCn1ccc(CC(=O)NC2CC(C(=O)O)c3ccccc32)n1,train,5,0,1,175455
pos,POS-C011702,CCn1ccc(NC(=O)Nc2cccc(CCC(=O)O)c2)n1,train,8,0,1,100567
pos,POS-C011703,CCn1ccc2ccc(CCC(=O)N3CCN(CC(C)C)CC3)cc21,train,8,0,1,326321
pos,POS-C011704,CCn1ccc2oc(C)c(C(=O)NCc3ccccc3Br)c2c1=O,train,5,0,1,528255
pos,POS-C011705,CCn1ccc2sc(C)c(C(=O)N3CCC(Cc4ccccc4)CC3)c2c1=O,train,8,0,1,492580
pos,POS-C011707,CCn1ccc2sc(C)c(C(=O)NCCC(C)C)c2c1=O,train,8,0,1,520572
pos,POS-C011708,CCn1ccc2sc(C)c(C(=O)NCCC3=CCCCC3)c2c1=O,train,8,0,1,535578
pos,POS-C011709,CCn1ccc2sc(C)c(C(=O)NCc3cccs3)c2c1=O,train,8,0,1,127063
pos,POS-C011710,CCn1cccc(-c2nnc(SCC3CCOCC3)n2C)c1=O,train,13,0,1,149241
pos,POS-C011711,CCn1cccc1-c1noc(CNC(=O)C(C)Oc2ccccc2)n1,train,5,0,1,219217
pos,POS-C011713,CCn1cccc1-c1noc(CNC(=O)Cc2ccc(OC)cc2)n1,train,5,0,1,219230
pos,POS-C011716,CCn1cccc1-c1noc(CNC(=O)c2ccc3c(c2)OCO3)n1,train,5,0,1,165361
pos,POS-C011717,CCn1cccc1-c1noc(CNC(=O)c2sccc2C)n1,train,5,0,1,94283
pos,POS-C011719,CCn1ccnc(N2CCC(C(=O)O)CC2)c1=O,train,8,0,1,30325
pos,POS-C011720,CCn1ccnc(N2CCN(CCO)CC2)c1=O,train,8,0,1,32565
pos,POS-C011722,CCn1ccnc1CN1CCCN(C(C)C(=O)Nc2cccc(Cl)c2Cl)CC1,train,8,0,1,297530
pos,POS-C011723,CCn1ccnc1CNC(=O)N1CC(C)(C)[C@H]2COC[C@H]21,train,8,0,1,113745
pos,POS-C011725,CCn1ccnc1N1CCN(C(=O)C(C)Oc2ccccc2)CC1,train,8,0,1,476693
pos,POS-C011726,CCn1ccnc1N1CCN(C(=O)COc2ccc(Cl)cc2)CC1,train,8,0,1,525346
pos,POS-C011727,CCn1ccnc1N1CCN(C(=O)Cc2ccc(F)cc2)CC1,train,8,0,1,182712
pos,POS-C011728,CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,train,16,0,1,455633
pos,POS-C011729,CCn1ccnc1[C@@H]1OCC[C@H]1C(=O)NC1(c2cccc(C)c2)CCCC1,train,8,0,1,344246
pos,POS-C011730,CCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)c1ccc2c(c1)CCC(=O)N2,train,8,0,1,293277
pos,POS-C011731,CCn1ccnc1[C@H]1OCCC[C@@H]1NC(=O)c1oc2ccccc2c1C,train,7,0,1,289705
pos,POS-C011732,CCn1cnc(C(=O)NC)c1C(=O)NC,train,8,0,1,442551
pos,POS-C011733,CCn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)c1,train,8,0,1,197299
pos,POS-C011734,CCn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)c1,train,8,0,1,360704
pos,POS-C011735,CCn1cnc(S(=O)(=O)N2CCC(C(=O)NC3CCCCCC3)CC2)c1,train,8,0,1,237886
pos,POS-C011737,CCn1cnc(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)c1,train,5,0,1,149570
pos,POS-C011738,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(C)c(N(C)C)c3)CC2)c1,train,8,0,1,300529
pos,POS-C011741,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4ccccc34)CC2)c1,train,8,0,1,318544
pos,POS-C011742,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3ncccc3C)CC2)c1,train,5,0,1,191544
pos,POS-C011743,CCn1cnc(S(=O)(=O)N2CCCC(C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)c1,train,8,0,1,367645
pos,POS-C011744,CCn1cnc2c(N)ncnc21,train,5,0,1,434428
pos,POS-C011745,CCn1cnc2c(N3CCN(C4=NS(=O)(=O)c5ccccc54)CC3)ncnc21,train,8,0,1,215286
pos,POS-C011748,CCn1cnc2c(N3CCN(c4nc5ccccc5o4)CC3)ncnc21,train,8,0,1,529900
pos,POS-C011749,CCn1cnc2c(N3CCN(c4ncccc4C#N)CC3)ncnc21,train,8,0,1,173540
pos,POS-C011750,CCn1cnc2c(N3CCOC(CNC(C)=O)C3)ncnc21,train,8,0,1,76157
pos,POS-C011751,CCn1cnc2c(NC(c3cccs3)c3cccs3)ncnc21,train,8,0,1,124895
pos,POS-C011753,CCn1cnc2c(NCC(=O)N3CCc4ccccc43)ncnc21,train,5,0,1,173175
pos,POS-C011754,CCn1cnc2c(NCc3ccccc3OC(F)(F)F)ncnc21,train,8,0,1,87559
pos,POS-C011755,CCn1cnc2c(Nc3cc(Cl)ccc3OC)ncnc21,train,8,0,1,453867
pos,POS-C011756,CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21,train,5,0,1,55373
pos,POS-C011759,CCn1cnc2c(Nc3ccc4sc(C)nc4c3)ncnc21,train,11,0,2,88689
pos,POS-C011760,CCn1cnc2c(Nc3cccc(Br)c3)ncnc21,train,7,0,1,37743
pos,POS-C011763,CCn1cnc2cc(NC(=O)c3ccc(N(C)C)cc3)ccc2c1=O,train,5,0,1,254001
pos,POS-C011764,CCn1cnc2cc(NC(=O)c3ccccc3-c3ccccc3)ccc21,train,6,0,1,330409
pos,POS-C011765,CCn1cnc2cc(NS(=O)(=O)c3ccc(OC)c(F)c3)ccc21,train,8,0,1,126625
pos,POS-C011766,CCn1cnc2ccc(-c3noc(-c4cccc(OC)c4)n3)cc21,train,6,0,1,204713
pos,POS-C011768,CCn1cncc1S(=O)(=O)N(C)C1(C)CCCC1,train,8,0,1,32993
pos,POS-C011769,CCn1cnnc1-c1ccc(C(=O)O)cc1,train,7,0,1,11780
pos,POS-C011770,CCn1cnnc1C1CCCCN1C(=O)CCn1nc(C)cc1C,train,8,0,1,196138
pos,POS-C011772,CCn1cnnc1C1CCCCN1C(=O)Cc1ccsc1,train,9,0,1,107034
pos,POS-C011773,CCn1cnnc1C1CCCCN1C(=O)c1ccc(OC)nc1OC,train,8,0,1,191493
pos,POS-C011778,CCn1cnnc1C1CCN(C(=O)Cc2c[nH]c3ccc(OC)cc23)CC1,train,8,0,1,295419
pos,POS-C011779,CCn1cnnc1C1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1,train,5,0,1,473438
pos,POS-C011780,CCn1cnnc1C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,train,8,0,1,469439
pos,POS-C011781,CCn1cnnc1C1CCN(C(=O)c2ccnn2CC)CC1,train,13,0,1,111362
pos,POS-C011782,CCn1cnnc1C1CCN(CC(=O)N(c2ccccc2)C(C)C)CC1,train,8,0,1,300327
pos,POS-C011783,CCn1cnnc1NC(=O)C1(c2cccc(F)c2)CCOCC1,train,8,0,1,462958
pos,POS-C011784,CCn1cnnc1NC(=O)CC1CCCCC1(C)C,train,8,0,1,79206
pos,POS-C011785,CCn1cnnc1NC(=O)Cc1ccc(Cl)c(Cl)c1,train,5,0,1,23485
pos,POS-C011789,CCn1nc(C(=O)NC(C)(C)CO)c(=O)c2ccccc21,train,8,0,1,103138
pos,POS-C011790,CCn1nc(C(=O)NC(C)c2ccco2)c2ccccc2c1=O,train,5,0,1,167641
pos,POS-C011791,CCn1nc(C(=O)Nc2cccc3ccccc23)c(Cl)c1Cl,train,5,0,1,118361
pos,POS-C011792,CCn1nc(C(=O)Nc2ccnc(S(C)(=O)=O)c2)cc1C1CC1,train,5,0,1,100866
pos,POS-C011794,CCn1nc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1C,train,8,0,1,211872
pos,POS-C011795,CCn1nc(C(=O)Nc2nnc(-c3ccc(F)cc3)o2)cc1C,train,5,0,1,87770
pos,POS-C011796,CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,train,13,0,1,21997
pos,POS-C011797,CCn1nc(C(=O)O)cc1C,train,8,0,1,557841
pos,POS-C011799,CCn1nc(C(C)C)cc1C(=O)N1CCc2ccc(O)cc2C1,train,8,0,1,227398
pos,POS-C011800,CCn1nc(C(C)C)cc1C(=O)NC1CCOC(C)(C)C1,train,8,0,1,154550
pos,POS-C011801,CCn1nc(C)c(/C=N/NC(=O)Cc2ccc(Cl)cc2)c1C,train,8,0,1,136990
pos,POS-C011804,CCn1nc(C)c(C(=O)N2CC=C(c3ccc(C#N)cc3)CC2)c1C,train,5,0,1,539390
pos,POS-C011806,CCn1nc(C)c(C(=O)N2CCCC(Cn3ccnn3)C2)c1C,train,8,0,1,521229
pos,POS-C011807,CCn1nc(C)c(C(=O)N2CCCCCc3ccccc32)n1,train,16,0,1,187419
pos,POS-C011808,CCn1nc(C)c(C(=O)NC2COc3c2ccc(C)c3C)c1C,train,5,0,1,227440
pos,POS-C011809,CCn1nc(C)c(C(=O)O)c1C,train,9,0,1,558609
pos,POS-C011810,CCn1nc(C)c(C(=O)O)c1C(F)F,train,8,0,1,501479
pos,POS-C011811,CCn1nc(C)c(CC(=O)NC(C)(C)CCC(=O)OC)c1C,train,8,0,1,154573
pos,POS-C011813,CCn1nc(C)c(CN2CCc3[nH]cnc3C2c2ccc(F)cc2)n1,train,8,0,1,530380
pos,POS-C011814,CCn1nc(C)c(CNC(=O)C2NCCC3CCCCC32)n1,train,8,0,1,154669
pos,POS-C011816,CCn1nc(C)c(Cn2cnc3c(sc4ncccc43)c2=O)n1,train,8,0,1,88673
pos,POS-C011820,CCn1nc(C)c(NC(=O)c2ccc(Br)o2)c1C,train,8,0,1,26107
pos,POS-C011821,CCn1nc(C)c(NC(=O)c2cccc(I)c2)c1C,train,8,0,1,66305
pos,POS-C011823,CCn1nc(C)c(S(=O)(=O)N2CCc3cc(C(=O)O)ccc32)c1C,train,5,0,1,139284
pos,POS-C011824,CCn1nc(C)c(S(=O)(=O)NCC2Cc3ccccc3CO2)c1C,train,8,0,1,190413
pos,POS-C011825,CCn1nc(C)c(S(=O)(=O)NCCc2cnoc2)c1C,train,5,0,1,31676
pos,POS-C011826,CCn1nc(C)c(S(=O)(=O)Nc2cnc(N(C)C)nc2)c1C,train,16,0,1,51765
pos,POS-C011827,CCn1nc(C)c(S(=O)(=O)Nc2ncccc2Cl)c1C,train,5,0,1,27478
pos,POS-C011828,CCn1nc(C)c2nc(SCC(=O)NC3CCCCC3)n(Cc3cccs3)c(=O)c21,train,5,0,1,323409
pos,POS-C011829,CCn1nc(C)c2nc(SCc3cccc(OC)c3)n(CCc3ccccc3)c(=O)c21,train,5,0,1,367320
pos,POS-C011830,CCn1nc(C)cc1-c1nn2c(-c3ccc(C)cc3)nnc2s1,train,5,0,1,128973
pos,POS-C011834,CCn1nc(C)cc1C(=O)NCCCN1CCN(c2ncccn2)CC1,train,8,0,1,236362
pos,POS-C011836,CCn1nc(C)cc1C(=O)Nc1ccccc1C(=O)N1CCC(C(N)=O)CC1,train,5,0,1,295598
pos,POS-C011837,CCn1nc(C)cc1C(=O)Nc1nc(-c2c[nH]c(C(N)=O)c2)cs1,train,8,0,1,94477
pos,POS-C011839,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,4,0,1,417234
pos,POS-C011840,CCn1nc(C)cc1C(=O)Nc1nc2ccc(OC)cc2s1,train,8,0,1,94068
pos,POS-C011841,CCn1nc(C)cc1C(=O)O,train,8,0,1,557675
pos,POS-C011842,CCn1nc(C)n2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2c1=O,train,5,0,1,126067
pos,POS-C011843,CCn1nc(C2CC2)cc1C(=O)N1CC(=O)Nc2ccccc21,train,8,0,1,172020
pos,POS-C011844,CCn1nc(C2CC2)cc1C(=O)O,train,8,0,1,441094
pos,POS-C011845,CCn1nc(C2CC2)cc1Nc1nc(C(=O)NC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,train,3,0,1,386511
pos,POS-C011846,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,train,6,0,1,422124
pos,POS-C011847,CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,train,6,0,1,419992
pos,POS-C011850,CCn1nc(CNC(=O)c2cc(C)cc(C)c2)c2ccccc21,train,16,0,1,255562
pos,POS-C011851,CCn1nc(CNC(=O)c2ccc(Br)o2)c2ccccc21,train,5,0,1,86625
pos,POS-C011852,CCn1nc(NC(=O)c2ccc(C)cc2)c2cc3ccccc3nc21,train,6,0,1,537747
pos,POS-C011853,CCn1nc2c(c1C(=O)NCC=CC1CC1)C[C@H](C)O[C@@H]2C,train,5,0,1,194228
pos,POS-C011856,CCn1ncc(-c2ccnc3cc(C(=O)O)nn23)c1C,train,8,0,1,40633
pos,POS-C011857,CCn1ncc(/C=N/NC(=O)COc2cc(C)cc(C)c2)c1C,train,8,0,1,188164
pos,POS-C011859,CCn1ncc(/C=N/NC(=O)c2cc(Cl)ccc2OC)c1C,train,8,0,1,95378
pos,POS-C011861,CCn1ncc(/C=N/NC(=O)c2csc3ccccc23)c1C,train,8,0,1,128738
pos,POS-C011863,CCn1ncc(Br)c1C(=O)Nc1ccc(Cl)cn1,train,5,0,1,447609
pos,POS-C011864,CCn1ncc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)c1C,train,5,0,1,46103
pos,POS-C011865,CCn1ncc(C(=O)O)c1-c1ccccc1,train,8,0,1,24083
pos,POS-C011866,CCn1ncc(C(=O)O)c1C,train,8,0,1,557972
pos,POS-C011869,CCn1ncc(Cl)c1C(=O)N1CCCC1c1cc(C(C)C)no1,train,8,0,1,144888
pos,POS-C011870,CCn1ncc(Cl)c1C(=O)N[C@H]1CCC[C@H]1Oc1cn[nH]c1,train,8,0,1,70962
pos,POS-C011871,CCn1ncc(Cl)c1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,train,8,0,1,523872
pos,POS-C011872,CCn1ncc2c(C(=O)O)cc(C)nc21,train,8,0,1,1530
pos,POS-C011874,CCn1ncc2cc(C(=O)NC3CCC4(CCOCC4)CC3)c(C)nc21,train,7,0,1,299216
pos,POS-C011875,CCn1ncc2cc(C(=O)O)c(C)nc21,train,8,0,1,1483
pos,POS-C011876,CCn1ncc2ccc(NC(=O)N3CCCC3C3CCOCC3)cc21,train,8,0,1,269027
pos,POS-C011880,CCn1nccc1-c1csc(S(=O)(=O)N2CCN(c3ccccn3)CC2)c1,train,8,0,1,222271
pos,POS-C011881,CCn1nccc1C(=O)N1CCCCC1CCN1CCCC1,train,7,0,1,197094
pos,POS-C011884,CCn1nccc1C(=O)NC1CCN(c2nc3c(s2)c(C)nn3-c2ccc(F)cc2)CC1,train,8,0,1,337327
pos,POS-C011886,CCn1nccc1C(=O)Nc1cc(-c2cc3c(OC)cccc3n2CC)[nH]n1,train,8,0,1,288161
pos,POS-C011887,CCn1nccc1C(=O)Nc1cc2oc3ccccc3c2cc1OC,train,8,0,1,243764
pos,POS-C011889,CCn1nccc1C(=O)Nc1nc2c(Cl)cccc2s1,train,5,0,1,36615
pos,POS-C011893,CCn1nccc1CN(CCO)c1ncnc2onc(C)c12,train,8,0,1,72613
pos,POS-C011895,CCn1nccc1NS(=O)(=O)c1cnn2c1OCC(C)(C)C2,train,7,0,1,50617
pos,POS-C011896,CCn1nccc1[C@@H]1OCC[C@H]1C(=O)N1CCN(CC(F)F)CC1,train,8,0,1,464355
pos,POS-C011897,CCn1ncn2cc(S(=O)(=O)NC(C)c3ccccc3)cc2c1=O,train,5,0,1,135963
pos,POS-C011899,CCn1ncn2cc(S(=O)(=O)Nc3cccc(C)c3C)cc2c1=O,train,5,0,1,135948
pos,POS-C011901,CCn1nnc(C)c1C(=O)O,train,8,0,1,430980
pos,POS-C011902,CCn1nnc(C)c1CNc1cnn(-c2ccccc2)n1,train,8,0,1,69875
pos,POS-C011904,CCn1nnc(NC(=O)COc2cc(C)ccc2C(C)C)n1,train,5,0,1,109127
pos,POS-C011906,CCn1nnc(NC(=O)c2ccccc2I)n1,train,8,0,1,261
pos,POS-C011908,CCn1nnc(NCc2ccc(-c3cccc(Cl)c3C)o2)n1,train,5,0,1,92299
pos,POS-C011909,CCn1nnc(NCc2ccccc2OCc2ccc(Cl)cc2Cl)n1,train,5,0,1,166030
pos,POS-C011910,CCn1nnc2c(=O)n(CC(=O)N3CC(C)OC(C)C3)cnc21,train,5,0,1,455293
pos,POS-C011911,CCn1nnc2c(=O)n(CC(=O)NCc3ccc(F)cc3)cnc21,train,8,0,1,90319
pos,POS-C011914,CCn1nnc2c(N3CCN(C(=O)Cc4ccc(-c5ccccc5)cc4)CC3)ncnc21,train,8,0,1,366802
pos,POS-C011915,CCn1nnc2c(N3CCN(C(=O)NCc4ccc(OC)c(OC)c4)CC3)ncnc21,train,7,0,1,297212
pos,POS-C011916,CCn1nnc2c(N3CCN(C(=O)c4ccc(Br)o4)CC3)ncnc21,train,5,0,1,91834
pos,POS-C011918,CCn1nnc2c(N3CCN(c4ccccc4OC)CC3)ncnc21,train,8,0,1,185126
pos,POS-C011919,CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21,train,5,0,1,553467
pos,POS-C011920,CCn1nnc2c(SCC(=O)N(C)c3ccccc3)ncnc21,train,8,0,1,94582
pos,POS-C011921,CCn1nnc2c(SCC(=O)N3CCOCC3)ncnc21,train,8,0,1,29896
pos,POS-C011924,CCn1nnc2cc(C(=O)O)ccc21,train,8,0,1,446298
pos,POS-C011926,CCn1nncc1C(=O)N1CCc2cc(Br)ccc21,train,5,0,1,39205
pos,POS-C011927,CCn1nncc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O,train,5,0,1,97391
pos,POS-C011929,CCn1nncc1C(=O)O,train,8,0,1,427742
pos,POS-C011931,CCn1nnnc1-c1cccc(NC(=O)c2cnc3n2CCCC3)c1,train,8,0,1,177807
pos,POS-C011933,CCn1nnnc1NCc1ccc(OCc2cccs2)cc1,train,8,0,1,97619
pos,POS-C011934,CCn1nnnc1NCc1cccc(OCc2ccc(C)cc2)c1,train,8,0,1,222143
pos,POS-C011935,CN(/N=C/c1ccc(O)c(O)c1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1,train,8,0,1,362447
pos,POS-C011937,CN(C(=O)C(C)(C)Oc1ccc(Cl)cc1)c1ccccc1,train,5,0,1,467754
pos,POS-C011938,CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,train,5,0,1,56174
pos,POS-C011939,CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](CN1CC[C@H](O)C1)c1ccccc1,train,5,0,1,552189
pos,POS-C011942,CN(C(=O)C1CC1)c1ccc(S(C)(=O)=O)cc1,train,5,0,1,28427
pos,POS-C011943,CN(C(=O)C1CC2(CCC2)C1)C1CCCN(C(=O)Cc2ccn[nH]2)CC1,train,5,0,1,301063
pos,POS-C011944,CN(C(=O)C1CCC(F)(F)CC1)C1CN(c2ccccn2)C1,train,8,0,1,463500
pos,POS-C011945,CN(C(=O)C1CCCC1)c1nc2ccccc2n1C,train,8,0,1,459047
pos,POS-C011946,CN(C(=O)C1CCCCO1)C1CN(c2ccc3nncn3n2)C1,train,8,0,1,107325
pos,POS-C011947,CN(C(=O)C1CCCN(C(=O)Nc2ccccc2)C1)c1cnn(C)c1,train,5,0,1,229294
pos,POS-C011948,CN(C(=O)C1CCN(C(=O)c2ccoc2)CC1)c1ccccc1F,train,8,0,1,473619
pos,POS-C011950,CN(C(=O)C1COc2ccccc2O1)c1ccc(F)cc1,train,5,0,1,120885
pos,POS-C011951,CN(C(=O)C1NCc2ncncc21)C1CCCCC1,train,5,0,1,75674
pos,POS-C011955,CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1,train,5,0,1,296573
pos,POS-C011956,CN(C(=O)CCN1C(=O)c2ccccc2C1=O)C1CCCCC1,train,8,0,1,224564
pos,POS-C011957,CN(C(=O)CCc1cccc(Cl)c1)C1CN(c2ccccn2)C1,train,8,0,1,529961
pos,POS-C011961,CN(C(=O)CN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccccc1,train,8,0,1,529705
pos,POS-C011962,CN(C(=O)COc1ccc(F)cc1)C1CN(c2nccnc2C#N)C1,train,5,0,1,466475
pos,POS-C011963,CN(C(=O)COc1ccccc1)C(c1ccccc1)c1c[nH]c2ccccc12,train,5,0,1,363718
pos,POS-C011964,CN(C(=O)CS(=O)(=O)c1cc(F)ccc1F)C1CC1,train,8,0,1,25229
pos,POS-C011967,CN(C(=O)CSc1ccc(F)cc1)C1CN(c2ccccn2)C1,train,8,0,1,171127
pos,POS-C011968,CN(C(=O)Cc1c[nH]c2ncccc12)C1CCOC1,train,5,0,1,68742
pos,POS-C011969,CN(C(=O)Cc1cc(Cl)sc1Cl)C1CCCCC1N1CCCC1,train,8,0,1,526378
pos,POS-C011972,CN(C(=O)Cc1ccccc1Cl)C1CN(c2ccccn2)C1,train,8,0,1,170145
pos,POS-C011973,CN(C(=O)Cc1cccnc1)C1CN(c2ccc(-c3ccccc3)nn2)C1,train,5,0,1,311588
pos,POS-C011975,CN(C(=O)Cn1cnc2c(nnn2-c2ccc(OC(F)(F)F)cc2)c1=O)c1ccccc1,train,8,0,1,274609
pos,POS-C011976,CN(C(=O)Cn1nnc2c1CCCC2)C1CCCc2ccccc21,train,8,0,1,264706
pos,POS-C011979,CN(C(=O)N1CCC(c2nc(-c3ccccc3)n[nH]2)CC1)C1CCOCC1,train,8,0,1,298161
pos,POS-C011980,CN(C(=O)N1CCCC(C(=O)O)C1)C1CCOCC1,train,5,0,1,52813
pos,POS-C011982,CN(C(=O)NC1CCC(O)CC1)C1CCc2ccccc2C1,train,5,0,1,234709
pos,POS-C011983,CN(C(=O)NC1CCc2cn[nH]c2C1)C1CCCC1,train,8,0,1,77981
pos,POS-C011984,CN(C(=O)NCC1(N)C2CC3CC(C2)CC1C3)C1Cc2ccccc2C1,train,8,0,1,345671
pos,POS-C011985,CN(C(=O)NCC1CCN(CCc2ccccc2)C1)C1CCOCC1,train,8,0,1,301518
pos,POS-C011987,CN(C(=O)NCc1ccccc1-n1ccnc1)C1CCS(=O)(=O)C1,train,8,0,1,143900
pos,POS-C011988,CN(C(=O)NCc1noc(-c2ccccc2)n1)C1CCCC1,train,8,0,1,519196
pos,POS-C011990,CN(C(=O)OC(C)(C)C)C1CN(c2ccc3nncn3n2)C1,train,5,0,1,76170
pos,POS-C011992,CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CCCNC(=O)OC(C)(C)C)C(=O)O,train,5,0,1,388129
pos,POS-C011994,CN(C(=O)Oc1ccc(C(=O)c2ccccc2)cc1)c1ccccc1,train,5,0,1,304590
pos,POS-C011995,CN(C(=O)Oc1ccc(Cl)c2cccnc12)c1ccccc1,train,9,0,1,157352
pos,POS-C011997,CN(C(=O)[C@@H](NC(=S)N[C@H]1CCCC[C@@H]1N)C(C)(C)C)C(c1ccccc1)c1ccccc1,train,16,0,1,396333
pos,POS-C011998,CN(C(=O)[C@H](N)CCc1ccccc1)C1CCOCC1,train,8,0,1,520998
pos,POS-C011999,CN(C(=O)[C@H]1CCC(=O)N1)[C@H]1CCO[C@@H]1c1cccnc1,train,8,0,1,103199
pos,POS-C012000,CN(C(=O)c1[nH]c(=O)[nH]c(=O)c1N)C1CCCCC1,train,5,0,1,31651
pos,POS-C012002,CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1,train,5,0,1,204080
pos,POS-C012003,CN(C(=O)c1c2c(nn1C)CCCC2)c1cc(F)ccc1F,train,8,0,1,129998
pos,POS-C012008,CN(C(=O)c1cc(C2CC2)[nH]n1)C1CN(c2cc3c(nn2)CCC3)C1,train,8,0,1,226366
pos,POS-C012009,CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1,train,11,0,2,483177
pos,POS-C012010,CN(C(=O)c1cc2ccccc2s1)C(CN)C1CC1,train,8,0,1,99854
pos,POS-C012011,CN(C(=O)c1cc2cccnc2cc1F)C1CCN(CC(=O)N2CCCC2)CC1,train,8,0,1,341926
pos,POS-C012013,CN(C(=O)c1ccc(=O)n(Cc2ccc(F)cc2)n1)c1ccccc1,train,8,0,1,241397
pos,POS-C012014,CN(C(=O)c1ccc(=O)n(Cc2ccccc2)n1)c1ccc(F)cc1,train,8,0,1,241372
pos,POS-C012015,CN(C(=O)c1ccc(Br)o1)C1CN(c2ccccn2)C1,train,8,0,1,60092
pos,POS-C012016,CN(C(=O)c1ccc(COc2ccccc2Cl)o1)c1ccccc1,train,8,0,1,241080
pos,POS-C012017,CN(C(=O)c1ccc(Cn2ccnc2)cc1)C1CN(c2ccccn2)C1,train,5,0,1,285297
pos,POS-C012018,CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1,train,5,0,1,384031
pos,POS-C012019,CN(C(=O)c1ccc(N2CCCC2)nn1)C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1,train,8,0,1,344866
pos,POS-C012020,CN(C(=O)c1ccc(NC(=O)C(C)(C)C)cc1)c1ccccc1,train,5,0,1,258925
pos,POS-C012021,CN(C(=O)c1ccc(NC(=O)c2ccncc2)cc1)c1ccccc1,train,8,0,1,276705
pos,POS-C012023,CN(C(=O)c1ccc(S(C)(=O)=O)o1)C1CCc2ccccc21,train,5,0,1,132769
pos,POS-C012024,CN(C(=O)c1ccc2ncccc2c1)C1CN(Cc2noc3ccc(Cl)cc23)C1,train,8,0,1,329941
pos,POS-C012025,CN(C(=O)c1ccc2nccnc2c1)C1CN(c2ccccn2)C1,train,8,0,1,528879
pos,POS-C012026,CN(C(=O)c1cccc(NC(=O)Nc2ccccc2)c1)c1ccccc1,train,8,0,1,307095
pos,POS-C012027,CN(C(=O)c1cccc(NC(=O)c2ccccc2)c1)C1CCCCC1,train,8,0,1,317601
pos,POS-C012028,CN(C(=O)c1ccccc1)c1ccccc1C(=O)NCc1ccccc1,train,8,0,1,331479
pos,POS-C012030,CN(C(=O)c1ccccc1OC1CC1)c1ccccn1,train,8,0,1,516844
pos,POS-C012032,CN(C(=O)c1cccn(C)c1=O)c1ccc2ccccc2n1,train,8,0,1,162112
pos,POS-C012033,CN(C(=O)c1ccco1)c1ccccc1C(=O)NC1CCCCC1,train,5,0,1,259112
pos,POS-C012035,CN(C(=O)c1ccncc1F)C1CN(c2nccnc2C#N)C1,train,5,0,1,85969
pos,POS-C012036,CN(C(=O)c1ccnn1C)C1CN(c2cc3c(nn2)CCC3)C1,train,8,0,1,463452
pos,POS-C012037,CN(C(=O)c1ccnn1CC(F)F)C1CCCN(c2ccccc2)C1,train,8,0,1,223608
pos,POS-C012040,CN(C(=O)c1n[nH]c2ccccc12)C1CN(c2cc3c(nn2)CCC3)C1,train,7,0,1,254402
pos,POS-C012041,CN(C(=O)c1n[nH]nc1-c1ccnn1C)C1CC(C)(C)C1,train,8,0,1,76096
pos,POS-C012042,CN(C(=O)c1nn(Cc2ccccc2)c(=O)c2ccccc12)C1CCOC1,train,8,0,1,311202
pos,POS-C012043,CN(C(=O)c1nnn(-c2ccc(Cl)cc2)n1)c1ccccc1,train,5,0,1,83431
pos,POS-C012047,CN(C(=S)NC(=O)c1ccc(C(C)(C)C)cc1)C1CCCCC1,train,5,0,1,271388
pos,POS-C012049,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1ccsc1,train,3,0,1,36749
pos,POS-C012050,CN(C(C(=O)O)c1c(F)cccc1F)S(=O)(=O)c1cn(C)cn1,train,7,0,1,451253
pos,POS-C012051,CN(C(C)(C)C(=O)O)S(=O)(=O)c1ccnn1C,train,5,0,1,442720
pos,POS-C012052,CN(C)/C=C/C(=O)c1ccnc(-c2ccc([N+](=O)[O-])cc2)c1,train,5,0,1,124347
pos,POS-C012053,CN(C)/N=N/c1nc[nH]c1C(N)=O,train,10,0,1,428547
pos,POS-C012056,CN(C)C(=O)/C=C/CNCCOc1ccc(/C(=C(/CC(F)(F)F)c2ccccc2)c2ccc3n[nH]c(F)c3c2)cn1,train,16,0,1,405655
pos,POS-C012057,CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,train,12,0,1,402980
pos,POS-C012058,CN(C)C(=O)C(Cc1ccccc1)NC(=O)C1CCCN1c1nccs1,train,7,0,1,265506
pos,POS-C012059,CN(C)C(=O)C1(C(=O)O)CC1,train,5,0,1,431583
pos,POS-C012061,CN(C)C(=O)C1CCC(C(=O)O)CC1,train,8,0,1,5719
pos,POS-C012062,CN(C)C(=O)C1CCCN1C(=O)Cc1cccc(C(F)(F)F)n1,train,8,0,1,98638
pos,POS-C012063,CN(C)C(=O)C1CCCN1C(=O)c1ccc(Cn2cncn2)cc1,train,5,0,1,184649
pos,POS-C012065,CN(C)C(=O)C1CCCN1C(=O)c1ocnc1-c1ccccc1,train,5,0,1,175445
pos,POS-C012067,CN(C)C(=O)C1C[C@@H]2OCC[C@@H]2N1C(=O)CCc1cccnc1,train,8,0,1,190128
pos,POS-C012068,CN(C)C(=O)C1c2ccccc2-c2ccccc2C(C(=O)N(C)C)S1(=O)=O,train,5,0,1,287247
pos,POS-C012069,CN(C)C(=O)CCNC(=O)N1CCC(Cc2cccc(F)c2)CC1,train,8,0,1,234634
pos,POS-C012071,CN(C)C(=O)CCNC(=O)Nc1noc2c1CCCCC2,train,8,0,1,78261
pos,POS-C012073,CN(C)C(=O)CN1CCC(NC(=O)c2ccnnc2)CC1,train,8,0,1,77158
pos,POS-C012075,CN(C)C(=O)COc1ccc(Oc2ccccn2)cc1,train,8,0,1,513381
pos,POS-C012076,CN(C)C(=O)Cc1ccc(NC(=O)C2CCCN2C(=O)c2ccccc2)cc1,train,5,0,1,339450
pos,POS-C012077,CN(C)C(=O)Cc1ccc(NC(=O)c2ccc(-n3cnc4ccccc43)cc2)cc1,train,8,0,1,363905
pos,POS-C012078,CN(C)C(=O)Cc1ccc(NS(=O)(=O)Cc2cc(F)cc(F)c2)cc1,train,5,0,1,170548
pos,POS-C012079,CN(C)C(=O)Cc1ccc(Nc2ncnc3c2oc2ccccc23)cc1,train,8,0,1,278178
pos,POS-C012080,CN(C)C(=O)Cc1ccccc1NC(=O)Nc1cn[nH]c1-c1nccs1,train,8,0,1,468213
pos,POS-C012081,CN(C)C(=O)Cn1c(Cc2ccc(F)cc2)noc1=O,train,5,0,1,41742
pos,POS-C012083,CN(C)C(=O)Cn1cc(C(=O)NCC2(N3CCOCC3)CCCCC2)nn1,train,8,0,1,237917
pos,POS-C012084,CN(C)C(=O)Cn1cc(NC(=O)C2CC2(C)C)cn1,train,8,0,1,51492
pos,POS-C012086,CN(C)C(=O)Cn1ccc(NC(=O)c2cc(-c3ccccc3)n(-c3ccccc3)n2)n1,train,8,0,1,351466
pos,POS-C012088,CN(C)C(=O)Cn1cccc(C(=O)N2CCCC(C3CCC3)C2)c1=O,train,8,0,1,536385
pos,POS-C012089,CN(C)C(=O)Cn1nc2n(c1=O)CCN(c1ncc(C(F)(F)F)cc1Cl)C2,train,5,0,1,91942
pos,POS-C012090,CN(C)C(=O)N1CCC(C(=O)N(C)c2nc3ccccc3o2)CC1,train,8,0,1,188464
pos,POS-C012091,CN(C)C(=O)N1CCC(C(=O)N2CC(CO)OC(C)(C)C2)CC1,train,5,0,1,155219
pos,POS-C012092,CN(C)C(=O)N1CCC(C(=O)NC2CCCCC2)CC1,train,8,0,1,115026
pos,POS-C012093,CN(C)C(=O)N1CCC(C(=O)NCc2cccc3ccccc23)CC1,train,8,0,1,294739
pos,POS-C012094,CN(C)C(=O)N1CCC(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)CC1,train,8,0,1,290586
pos,POS-C012095,CN(C)C(=O)N1CCC(C(=O)O)CC1,train,8,0,1,559301
pos,POS-C012096,CN(C)C(=O)N1CCC(CNC(=O)Nc2c(F)cccc2F)CC1,train,8,0,1,147913
pos,POS-C012098,CN(C)C(=O)N1CCC(CNC(=O)c2cccc3c2OCCO3)CC1,train,8,0,1,476850
pos,POS-C012099,CN(C)C(=O)N1CCCC(C(=O)O)C1,train,8,0,1,559319
pos,POS-C012102,CN(C)C(=O)N1CCN(C(=O)c2ncnc3ccsc23)CC1,train,8,0,1,69802
pos,POS-C012104,CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1,train,21,0,1,326560
pos,POS-C012105,CN(C)C(=O)NCCN(C)c1ncnc2c1ncn2CC(O)C1CCCO1,train,8,0,1,196760
pos,POS-C012107,CN(C)C(=O)Nc1ccc(C(=O)O)c(Cl)c1,train,8,0,1,1153
pos,POS-C012108,CN(C)C(=O)Nc1ccc(Cl)c(C(=O)O)c1,train,8,0,1,1166
pos,POS-C012109,CN(C)C(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1,train,5,0,1,182853
pos,POS-C012110,CN(C)C(=O)Nc1cccc(C(=O)O)c1,train,8,0,1,446843
pos,POS-C012114,CN(C)C(=O)[C@@H]1C[C@@H]1C(=O)O,train,8,0,1,431491
pos,POS-C012117,CN(C)C(=O)c1cc(NC(=O)N2CC(N(C)C)C2)ccn1,train,5,0,1,77174
pos,POS-C012118,CN(C)C(=O)c1cc(NC(=O)NC2(C)CCOC2)ccn1,train,8,0,1,75909
pos,POS-C012119,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)N1CCCCCC1)C2,train,13,0,2,234811
pos,POS-C012121,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCN(Cc3ccccc3)CC1)C2,train,5,0,1,371034
pos,POS-C012122,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NCc1ccncc1)C2,train,8,0,1,220961
pos,POS-C012123,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)Nc1ccc3c(c1)OCO3)C2,train,5,0,1,253293
pos,POS-C012124,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)Nc1ccccc1)C2,train,5,0,1,217278
pos,POS-C012125,CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1,train,51,0,1,547933
pos,POS-C012126,CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nc2n1C1CCCC1,train,6,0,1,408740
pos,POS-C012127,CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCCN=C=S)cc3)nc2n1C1CCCC1,train,8,0,1,403847
pos,POS-C012130,CN(C)C(=O)c1ccc(C(=O)O)cc1,train,8,0,1,1993
pos,POS-C012131,CN(C)C(=O)c1ccc(C(=O)O)nc1,train,8,0,1,439510
pos,POS-C012132,CN(C)C(=O)c1ccc(CNC(=O)NC2CCCCNC2=O)cc1,train,5,0,1,193330
pos,POS-C012133,CN(C)C(=O)c1ccc(CNC(=O)c2ncsc2Nc2ccccc2)cc1,train,5,0,1,283249
pos,POS-C012134,CN(C)C(=O)c1ccc(N2CCC(CCN)C2)nc1,train,8,0,1,77973
pos,POS-C012137,CN(C)C(=O)c1ccc(S(=O)(=O)N(Cc2ccco2)C2CC2)o1,train,8,0,1,99808
pos,POS-C012138,CN(C)C(=O)c1ccc(S(=O)(=O)NC(=O)C2C(C)(C)C2(C)C)cc1,train,5,0,1,193001
pos,POS-C012139,CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)[C@@](C)(O)C(F)(F)F)c(Cl)c2)cc1,train,4,0,1,533194
pos,POS-C012142,CN(C)C(=O)c1cccc(C(=O)O)n1,train,8,0,1,439497
pos,POS-C012143,CN(C)C(=O)c1cccc(CCNC2CCCc3ccc(S(N)(=O)=O)cc32)c1,train,8,0,1,323035
pos,POS-C012144,CN(C)C(=O)c1cccc(NC(=O)NC2COc3ccccc32)c1,train,5,0,1,213603
pos,POS-C012145,CN(C)C(=O)c1cccc(S(=O)(=O)NC2CCCOCC2)c1,train,5,0,1,110638
pos,POS-C012147,CN(C)C(=O)c1cccnc1N1CCC(c2ccccn2)CC1,train,8,0,1,475448
pos,POS-C012148,CN(C)C(=O)c1cccnc1N1CCC(c2ncc(-c3ccc(F)c(F)c3)[nH]2)CC1,train,8,0,1,335596
pos,POS-C012150,CN(C)C(=O)c1ccnc(NC(=O)c2cn(C(C)(C)C)nn2)c1,train,8,0,1,107285
pos,POS-C012151,CN(C)C(=O)c1cn[nH]c1NCc1ncc(C(C)(C)C)s1,train,8,0,1,77389
pos,POS-C012152,CN(C)C(=O)c1csc(S(=O)(=O)N2CCC(C(=O)N3CCc4ccccc43)CC2)c1,train,5,0,1,320217
pos,POS-C012153,CN(C)C(=O)c1csc(S(=O)(=O)N2CCC(C(=O)NCc3cccs3)CC2)c1,train,8,0,1,228738
pos,POS-C012154,CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1,train,5,0,1,454273
pos,POS-C012155,CN(C)C(C(=O)N1CCCC(c2ccnc(N)n2)C1)c1cncn1C,train,8,0,1,195142
pos,POS-C012156,CN(C)C(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,2386
pos,POS-C012157,CN(C)C(C(=O)O)c1ccccc1Cl,train,8,0,1,2391
pos,POS-C012160,CN(C)C(CNC(=O)CCc1ccccc1)c1ccc(F)cc1,train,7,0,1,261501
pos,POS-C012161,CN(C)C(CNC(=O)COc1ccc2ccccc2c1)c1ccccc1,train,8,0,1,337517
pos,POS-C012162,CN(C)C(CNC(=O)CSC1CCCC1)c1csc2ccccc12,train,8,0,1,268631
pos,POS-C012164,CN(C)C(CNC(=O)N1CCNC1=O)c1csc2ccccc12,train,8,0,1,143471
pos,POS-C012166,CN(C)C(CNC(=O)NCc1cccs1)c1ccsc1,train,8,0,1,73887
pos,POS-C012169,CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1,train,16,0,2,541788
pos,POS-C012171,CN(C)C(CNC(=O)c1sc2ccccc2c1Cl)c1ccco1,train,8,0,1,166201
pos,POS-C012173,CN(C)C(CNS(=O)(=O)Cc1cc(F)ccc1F)c1ccco1,train,8,0,1,513838
pos,POS-C012174,CN(C)C(CNS(=O)(=O)Cc1ccc(F)cc1)c1ccsc1,train,8,0,1,102410
pos,POS-C012175,CN(C)C(CNS(=O)(=O)c1cc(C(=O)O)cc2c1CCC2)c1ccccc1,train,13,0,1,292585
pos,POS-C012176,CN(C)C(CNS(=O)(=O)c1ccc2ccccc2c1)c1ccco1,train,8,0,1,217765
pos,POS-C012177,CN(C)C(CNS(=O)(=O)c1cccs1)c1cccn1C,train,5,0,1,50081
pos,POS-C012178,CN(C)C(CNS(=O)(=O)c1cccs1)c1ccco1,train,5,0,1,505948
pos,POS-C012179,CN(C)C(CNc1ncnc2cnccc12)c1csc2ccccc12,train,4,0,1,250435
pos,POS-C012180,CN(C)C(N)=NCCC[C@H](N)C(=O)O,train,8,0,1,436585
pos,POS-C012182,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,train,22,0,1,366110
pos,POS-C012183,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,15,0,1,554187
pos,POS-C012184,CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1,train,10,0,1,408407
pos,POS-C012185,CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1,train,5,0,1,398289
pos,POS-C012186,CN(C)C/C=C/C(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1,train,5,0,1,408402
pos,POS-C012187,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,5,0,1,398669
pos,POS-C012189,CN(C)C1(C(=O)O)CCCC1,train,8,0,1,501978
pos,POS-C012190,CN(C)C1(CNC(=O)c2ccc(Br)o2)CCCC1,train,5,0,1,49753
pos,POS-C012191,CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2ccc(F)cc12,train,8,0,1,367925
pos,POS-C012193,CN(C)C1CCCC(C(=O)O)C1,train,8,0,1,443278
pos,POS-C012194,CN(C)C1CCCN(CC(=O)NCCc2cccc3cccnc23)C1,train,8,0,1,299132
pos,POS-C012195,CN(C)C1CCc2[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc3c2C1,train,18,0,1,312672
pos,POS-C012197,CN(C)C=Nc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F,train,8,0,1,462126
pos,POS-C012198,CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1,train,5,0,1,414873
pos,POS-C012199,CN(C)CC(=O)N1CCN(C(=O)c2ccc(-n3cnnn3)cn2)CC1,train,5,0,1,514518
pos,POS-C012201,CN(C)CC(=O)N1CCN(c2cccc3[nH]cnc23)CC1,train,8,0,1,108989
pos,POS-C012202,CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1,train,12,0,1,167187
pos,POS-C012203,CN(C)CC(C)(C)CNc1ncc(C(=O)O)cn1,train,5,0,1,32599
pos,POS-C012206,CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21,train,13,0,1,316536
pos,POS-C012207,CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21,train,33,0,1,209165
pos,POS-C012208,CN(C)CC/C=C1\c2ccccc2COc2ccccc21,train,16,0,1,257569
pos,POS-C012211,CN(C)CC1CCN(C(=O)C(C)(C)Cc2nc3ccccc3[nH]2)CC1,train,8,0,1,485145
pos,POS-C012212,CN(C)CC1CCN(C(=O)NC[C@@H]2C[C@H]2c2ccc(Cl)cc2Cl)CC1,train,5,0,1,269814
pos,POS-C012214,CN(C)CC1CN(C(=O)c2ccc(F)c(F)c2)CC12CCOCC2,train,8,0,1,230259
pos,POS-C012216,CN(C)CC1CSCCC1(O)c1ccc(C(F)(F)F)cc1,train,16,0,1,105561
pos,POS-C012217,CN(C)CC1CSCCCN1S(=O)(=O)c1ccc(OC(F)(F)F)cc1,train,8,0,1,107864
pos,POS-C012218,CN(C)CC1CSCCCN1S(=O)(=O)c1cccc(Cl)c1,train,8,0,1,76433
pos,POS-C012221,CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,train,16,0,1,462858
pos,POS-C012222,CN(C)CCC(c1ccccc1)c1ccccn1,train,5,0,1,142131
pos,POS-C012224,CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21,train,13,0,1,319761
pos,POS-C012226,CN(C)CCC=C1c2ccccc2CCc2ccccc21,train,16,0,1,539609
pos,POS-C012227,CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1,train,8,0,1,543899
pos,POS-C012228,CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,train,16,0,1,284387
pos,POS-C012229,CN(C)CCCC1c2ccccc2-c2ccccc2CS1(=O)=O,train,16,0,1,263287
pos,POS-C012230,CN(C)CCCC1c2ccccc2Sc2ccccc2C1C#N,train,13,0,1,287424
pos,POS-C012231,CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1,train,8,0,1,381736
pos,POS-C012232,CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1,train,5,0,1,549528
pos,POS-C012233,CN(C)CCCN(C(=O)C1COc2ccccc2O1)c1nc2cc3c(cc2s1)OCO3,train,9,0,1,336442
pos,POS-C012234,CN(C)CCCN(C(=O)CS(=O)(=O)c1ccccc1)c1nc2ccccc2s1,train,5,0,1,289859
pos,POS-C012235,CN(C)CCCN(C(=O)c1ccc2c(c1)OCCO2)c1nc2c(F)cc(F)cc2s1,train,5,0,1,541720
pos,POS-C012236,CN(C)CCCN(C(=O)c1ccn(C)n1)c1nc2ccccc2s1,train,8,0,1,184920
pos,POS-C012237,CN(C)CCCN(C(=O)c1ccno1)c1nc2ccc(F)cc2s1,train,5,0,1,130629
pos,POS-C012239,CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,train,16,0,1,261203
pos,POS-C012240,CN(C)CCCN1c2ccccc2CCc2ccccc21,train,16,0,1,263882
pos,POS-C012243,CN(C)CCCNC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1,train,8,0,1,234520
pos,POS-C012244,CN(C)CCCNC(=O)C1CCN(c2nc3ccc(-c4ccccc4F)nc3s2)CC1,train,5,0,1,357586
pos,POS-C012245,CN(C)CCCNC(=O)c1cc(-c2ccc(Cl)cc2)cn1C,train,8,0,1,185873
pos,POS-C012246,CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1,train,8,0,1,487378
pos,POS-C012248,CN(C)CCCNCCCNC(=O)c1nc2ccccc2s1,train,9,0,1,153040
pos,POS-C012249,CN(C)CCCNCCCNc1cc(=O)oc2ccccc12,train,8,0,1,194351
pos,POS-C012250,CN(C)CCCNc1c(SCc2ccccc2)cnn(Cc2ccccc2)c1=O,train,5,0,1,357986
pos,POS-C012251,CN(C)CCCNc1ccn2ncc(-c3ccc4c(c3)OCO4)c2n1,train,8,0,1,474896
pos,POS-C012252,CN(C)CCCNc1ncnc2c1cnn2-c1ccc(Cl)cc1,train,8,0,1,137115
pos,POS-C012253,CN(C)CCCOC(=O)CC1Sc2ccccc2NC1=O,train,8,0,1,459575
pos,POS-C012254,CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1,train,2,0,1,387970
pos,POS-C012257,CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1,train,8,0,1,292880
pos,POS-C012259,CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(F)cc3F)nc1=O)CCC2,train,16,0,2,291846
pos,POS-C012261,CN(C)CCCn1c2c(c3ccccc31)CCCCCC2,train,5,0,1,271077
pos,POS-C012262,CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,train,8,0,1,375924
pos,POS-C012263,CN(C)CCCn1cnc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc21,train,8,0,1,339939
pos,POS-C012264,CN(C)CCN(C(=O)C1=COCCO1)c1nc2ccc(Br)cc2s1,train,5,0,1,133124
pos,POS-C012265,CN(C)CCN(C(=O)C1CCC1)c1nc2ccccc2s1,train,8,0,1,146190
pos,POS-C012266,CN(C)CCN(C(=O)CCOc1ccccc1)c1nc2cc3c(cc2s1)OCO3,train,5,0,1,315952
pos,POS-C012268,CN(C)CCN(C(=O)c1ccc(C#N)cc1)c1nc2cc3c(cc2s1)OCCO3,train,8,0,1,486217
pos,POS-C012269,CN(C)CCN(C(=O)c1ccc2ccccc2n1)C1CCOCC1,train,8,0,1,266903
pos,POS-C012270,CN(C)CCN(C(=O)c1cccs1)c1nc2cc3c(cc2s1)OCO3,train,8,0,1,168032
pos,POS-C012271,CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1,train,5,0,1,50881
pos,POS-C012273,CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,train,16,0,1,141217
pos,POS-C012275,CN(C)CCN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccc2c(c1)OCO2,train,8,0,1,334301
pos,POS-C012276,CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O,train,8,0,1,130855
pos,POS-C012277,CN(C)CCN1C(=O)c2cccc3cc(NC(N)=O)cc(c23)C1=O,train,5,0,1,172488
pos,POS-C012279,CN(C)CCN1CCC(NC(=O)NCC2CCN(c3ccncc3)CC2)CC1,train,5,0,1,327456
pos,POS-C012280,CN(C)CCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,train,8,0,1,370936
pos,POS-C012281,CN(C)CCNC(=O)NC1CCN(c2ncccc2F)C1,train,8,0,1,77740
pos,POS-C012282,CN(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12,train,8,0,1,308980
pos,POS-C012283,CN(C)CCNCc1c(OCc2ccccc2)ccc2ccccc12,train,8,0,1,490632
pos,POS-C012284,CN(C)CCNCc1ccc(-c2cc(Cl)cc(Cl)c2)o1,train,8,0,1,98143
pos,POS-C012285,CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,train,21,0,1,471260
pos,POS-C012286,CN(C)CCOC(=O)C1c2ccccc2C=Cc2ncccc21,train,16,0,2,252194
pos,POS-C012287,CN(C)CCOC(=O)COc1ccc(Cl)cc1,train,5,0,1,28989
pos,POS-C012288,CN(C)CCOC(=O)c1ccc(COc2cccc3ccccc23)cc1,train,8,0,1,490218
pos,POS-C012289,CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,train,10,0,1,223510
pos,POS-C012290,CN(C)CCOC(C)(c1ccccc1)c1ccccn1,train,16,0,1,186473
pos,POS-C012291,CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,train,13,0,1,136654
pos,POS-C012292,CN(C)CCOC(c1ccccc1)c1ccccc1,train,26,0,1,185176
pos,POS-C012293,CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,train,8,0,1,209152
pos,POS-C012294,CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,train,16,0,1,521378
pos,POS-C012295,CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1,train,5,0,1,490464
pos,POS-C012297,CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CC/C4=N/O)c(-c3ccncc3)[nH]2)cc1,train,5,0,1,392052
pos,POS-C012298,CN(C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1,train,5,0,1,394372
pos,POS-C012299,CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1,train,17,0,1,495821
pos,POS-C012300,CN(C)CCOc1ccc(NC(=O)c2n[nH]c3c2CCCCC3)cc1,train,8,0,1,269229
pos,POS-C012301,CN(C)CCOc1ccc2c(c1)Sc1ccccc1CC2=O,train,16,0,2,215389
pos,POS-C012303,CN(C)CCOc1cccc(NC(=O)C2CCCC2)c1,train,8,0,1,520990
pos,POS-C012306,CN(C)CCSSCCNC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1,train,8,0,1,300706
pos,POS-C012307,CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1,train,16,0,1,462866
pos,POS-C012308,CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-],train,5,0,1,411187
pos,POS-C012309,CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-],train,9,0,1,420560
pos,POS-C012310,CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,train,16,0,1,471104
pos,POS-C012311,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,train,13,0,1,103601
pos,POS-C012312,CN(C)CCc1ccc(O)cc1,train,5,0,1,447089
pos,POS-C012313,CN(C)CCc1nnc2cc(-c3ccccc3)c3cc(Cl)ccc3n12,train,5,0,1,279215
pos,POS-C012315,CN(C)CCn1c2c(c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nc1=O)CCCC2,train,8,0,1,291549
pos,POS-C012317,CN(C)CCn1ccc(NC(=O)C2CC23CCCC3)n1,train,8,0,1,113694
pos,POS-C012319,CN(C)CCn1cnc2cc(NC(=O)CCn3cccc3)ccc21,train,8,0,1,229133
pos,POS-C012320,CN(C)C[C@@H](NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1,train,16,0,2,531791
pos,POS-C012321,CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1,train,21,0,1,398472
pos,POS-C012322,CN(C)C[C@H]1C[C@@H](O)CN1c1cc(N2CCC(=Cc3ccccc3)CC2)ncn1,train,7,0,1,359720
pos,POS-C012324,CN(C)Cc1c[nH]c2ccc(C(=O)O)cc12,train,8,0,1,449829
pos,POS-C012325,CN(C)Cc1cc(C(=O)O)ccc1F,train,8,0,1,2551
pos,POS-C012326,CN(C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1,train,8,0,1,401683
pos,POS-C012328,CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1,train,8,0,1,139324
pos,POS-C012329,CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(=O)N(C)C)ccc23)c1,train,7,0,1,552111
pos,POS-C012331,CN(C)Cc1ccccc1Sc1ccc(Br)s1,train,8,0,1,41130
pos,POS-C012332,CN(C)Cc1nc(C(C)(C)NC(=O)c2cc3ccc(Br)cc3[nH]2)no1,train,5,0,1,178326
pos,POS-C012336,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,30,0,1,409515
pos,POS-C012337,CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCNC1,train,8,0,1,153458
pos,POS-C012338,CN(C)N=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)S1,train,12,0,1,165635
pos,POS-C012339,CN(C)NC(=O)CCC(=O)O,train,5,0,1,428819
pos,POS-C012340,CN(C)S(=O)(=O)CCNCc1cccc2cccnc12,train,8,0,1,73462
pos,POS-C012343,CN(C)S(=O)(=O)N(C)C1CN(c2ncnc(-c3ccccc3)c2F)C1,train,8,0,1,142057
pos,POS-C012344,CN(C)S(=O)(=O)N(CC(=O)Nc1ccccc1)c1ccccc1,train,5,0,1,138963
pos,POS-C012345,CN(C)S(=O)(=O)N1CCC(CNC(=O)Nc2ccccc2)CC1,train,5,0,1,113954
pos,POS-C012346,CN(C)S(=O)(=O)N1CCC(Cc2ccccc2)CC1,train,5,0,1,77864
pos,POS-C012349,CN(C)S(=O)(=O)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,train,5,0,1,468789
pos,POS-C012350,CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,train,13,0,2,455335
pos,POS-C012352,CN(C)S(=O)(=O)c1cc(C(=O)O)n(C)c1,train,5,0,1,435828
pos,POS-C012353,CN(C)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1NCC1CCC1,train,5,0,1,77937
pos,POS-C012354,CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(CO)C2)cc1,train,5,0,1,49033
pos,POS-C012355,CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(Cn3ccnc3)C2)cc1,train,8,0,1,144045
pos,POS-C012356,CN(C)S(=O)(=O)c1ccc(C(=O)N2CC(O)C2)o1,train,5,0,1,4563
pos,POS-C012358,CN(C)S(=O)(=O)c1ccc(C(=O)NCCCc2ccccc2)o1,train,8,0,1,142985
pos,POS-C012359,CN(C)S(=O)(=O)c1ccc(C(=O)NCCOc2ccc(-c3ccc(F)cc3)nn2)cc1,train,5,0,1,310753
pos,POS-C012361,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccnc(-c3ccco3)c2)cc1,train,5,0,1,249725
pos,POS-C012362,CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cc1,train,5,0,1,315965
pos,POS-C012363,CN(C)S(=O)(=O)c1ccc(C(=O)OCc2cc(-c3ccc(F)cc3F)on2)cc1,train,5,0,1,241184
pos,POS-C012364,CN(C)S(=O)(=O)c1ccc(C(O)=C2C(=O)C(=O)N(CCN3CCCCC3)C2c2cccnc2)cc1,train,8,0,1,380129
pos,POS-C012365,CN(C)S(=O)(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)s1,train,5,0,1,359122
pos,POS-C012367,CN(C)S(=O)(=O)c1ccc(NCC2(c3ccccc3)CCOCC2)nc1,train,8,0,1,535874
pos,POS-C012368,CN(C)S(=O)(=O)c1ccc(NCc2ccccc2)nc1,train,8,0,1,68857
pos,POS-C012369,CN(C)S(=O)(=O)c1ccc(Nc2cccc(C(F)(F)F)c2)nc1,train,9,0,1,60997
pos,POS-C012370,CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2,train,5,0,1,256494
pos,POS-C012371,CN(C)S(=O)(=O)c1cccc(NC(=O)Cc2ccc(F)cn2)c1,train,8,0,1,92971
pos,POS-C012372,CN(C)S(=O)(=O)c1cccc2c1CCN(C(=O)NCC1(Cc3ccccc3)CC1)C2,train,5,0,1,358807
pos,POS-C012373,CN(C)S(=O)(=O)c1ccccc1C(=O)O,train,5,0,1,440757
pos,POS-C012375,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,21,0,1,310216
pos,POS-C012376,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,16,0,1,335381
pos,POS-C012377,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,train,24,0,2,337801
pos,POS-C012378,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,train,37,0,2,337893
pos,POS-C012380,CN(C)[C@@H]1CCCC[C@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,train,8,0,1,493276
pos,POS-C012381,CN(C)[C@@H]1CCc2[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc3c2C1,train,8,0,1,312685
pos,POS-C012382,CN(C)[C@H]1CCCC[C@@H]1NC(=S)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,8,0,1,227023
pos,POS-C012383,CN(C)[C@H]1CCCC[C@@H]1NC(=S)N[C@@H](c1ccccc1)[C@H](O)c1ccccc1,train,8,0,1,493284
pos,POS-C012384,CN(C)[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H]1O,train,8,0,1,459939
pos,POS-C012386,CN(C)c1c(Cl)cccc1NC(=O)c1nnc2ccccc2n1,train,5,0,1,120153
pos,POS-C012388,CN(C)c1cc(C(=O)O)c2ccccc2n1,train,5,0,1,24261
pos,POS-C012390,CN(C)c1cc(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3C2CCCC2)ccn1,train,8,0,1,320546
pos,POS-C012391,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,train,10,0,1,404128
pos,POS-C012393,CN(C)c1cc(N2CCCC(NC(=O)c3ccnn3C)C2)ncn1,train,7,0,1,151845
pos,POS-C012394,CN(C)c1cc(N2CCN(C(=O)c3cccs3)CC2)cnn1,train,9,0,1,104286
pos,POS-C012397,CN(C)c1cc(N2C[C@H](O)C[C@@H]2CNC(=O)C2CC(n3ccnc3)C2)ncn1,train,5,0,1,270763
pos,POS-C012401,CN(C)c1ccc(-c2nc3ncc(Cl)c(N4CCN(CC(=O)Nc5nccs5)CC4)c3[nH]2)cc1,train,5,0,1,354463
pos,POS-C012402,CN(C)c1ccc(-c2nn3c(-c4cccs4)nnc3s2)cc1,train,8,0,1,86337
pos,POS-C012403,CN(C)c1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1,train,8,0,1,86297
pos,POS-C012404,CN(C)c1ccc(/C=C/C(=O)c2ccc(Br)s2)cc1,train,5,0,1,86697
pos,POS-C012408,CN(C)c1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)cc1,train,8,0,1,538224
pos,POS-C012410,CN(C)c1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1,train,5,0,1,105867
pos,POS-C012411,CN(C)c1ccc(C(=O)N2CCC(c3ccccc3F)C2)cn1,train,8,0,1,530108
pos,POS-C012412,CN(C)c1ccc(C(=O)N2CCCC(COc3ccc(C(=O)NC4CC4)cc3)C2)cc1,train,8,0,1,380683
pos,POS-C012413,CN(C)c1ccc(C(=O)N2CCN(C(=O)c3ccco3)CC2)cc1,train,5,0,1,221301
pos,POS-C012414,CN(C)c1ccc(C(=O)N2CCN(C3CC3)C(=O)C2)cn1,train,5,0,1,459662
pos,POS-C012415,CN(C)c1ccc(C(=O)NCC2(O)CCOCC2)cn1,train,8,0,1,76825
pos,POS-C012416,CN(C)c1ccc(C(=O)NCC2(c3cccs3)CCCC2)cc1,train,8,0,1,264637
pos,POS-C012417,CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1,train,5,0,1,464927
pos,POS-C012418,CN(C)c1ccc(C(=O)NCc2nn(C)c3ccccc23)cc1,train,8,0,1,218432
pos,POS-C012419,CN(C)c1ccc(C(=O)Nc2cc(-c3cccs3)no2)cc1,train,8,0,1,124224
pos,POS-C012421,CN(C)c1ccc(C(=O)Nc2cnc(N3CCCC3)nc2)cc1,train,6,0,1,184479
pos,POS-C012422,CN(C)c1ccc(C(=O)O)nn1,train,8,0,1,434299
pos,POS-C012423,CN(C)c1ccc(C(C)(C)CNC(=O)N2CCCC2)cn1,train,8,0,1,154248
pos,POS-C012426,CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1,train,8,0,1,355719
pos,POS-C012429,CN(C)c1ccc(C2(C(=O)NCCN3CCS(=O)(=O)CC3)CC2)cc1,train,5,0,1,236134
pos,POS-C012430,CN(C)c1ccc(C2(C(=O)NCc3cccnc3N3CCOCC3)CC2)cc1,train,8,0,1,343291
pos,POS-C012432,CN(C)c1ccc(C2Nc3ccc4ccccc4c3C3=C2C(=O)CC(C)(C)C3)cc1Br,train,5,0,1,391865
pos,POS-C012433,CN(C)c1ccc(C=NCC23CC4CCC(CC(C4)C2)C3)cc1,train,11,0,1,325717
pos,POS-C012434,CN(C)c1ccc(C=O)cc1,train,8,0,1,440286
pos,POS-C012435,CN(C)c1ccc(CN(C(=O)c2cccc3ccccc23)c2ccccn2)cc1,train,8,0,1,375033
pos,POS-C012436,CN(C)c1ccc(CN(CC2CCCO2)C(=O)Cc2cccc3ccccc23)cc1,train,8,0,1,387194
pos,POS-C012438,CN(C)c1ccc(N(C)C)cc1,train,5,0,1,5156
pos,POS-C012439,CN(C)c1ccc(N2CCN(C(=O)COc3ncccn3)CC2)nn1,train,8,0,1,147008
pos,POS-C012440,CN(C)c1ccc(N2CCN(CC(=O)N3CCCC3)CC2)nn1,train,8,0,1,154385
pos,POS-C012441,CN(C)c1ccc(N2CCN(Cc3ccc(C#N)cc3)CC2)nn1,train,8,0,1,530944
pos,POS-C012443,CN(C)c1ccc(N2CCN(c3nccnc3C#N)CC2)nn1,train,8,0,1,101481
pos,POS-C012444,CN(C)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1,train,5,0,1,90491
pos,POS-C012445,CN(C)c1ccc(N=Nc2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1,train,5,0,1,478629
pos,POS-C012446,CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,train,5,0,1,90506
pos,POS-C012447,CN(C)c1ccc(NC(=O)C(C)(C)C)c(Cc2nnc(C(F)(F)F)o2)c1,train,8,0,1,469723
pos,POS-C012448,CN(C)c1ccc(NC(=O)CN2CCN(CCO)CC2)cc1,train,5,0,1,465210
pos,POS-C012450,CN(C)c1ccc(NC(=O)c2cn3cc(Cl)cc(Cl)c3n2)cc1,train,5,0,1,119872
pos,POS-C012451,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,train,12,0,1,357043
pos,POS-C012452,CN(C)c1ccc(OC2CCN(C(=O)Cc3ccc(F)cc3)C2)nn1,train,8,0,1,220680
pos,POS-C012453,CN(C)c1ccc(OC2CCN(C(=O)N3CCOCC3)C2)nn1,train,8,0,1,112992
pos,POS-C012454,CN(C)c1ccc(OC2CCN(C(=O)Nc3cccs3)C2)nn1,train,8,0,1,514269
pos,POS-C012457,CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1,train,10,0,1,531463
pos,POS-C012458,CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)O)ccc21,train,8,0,1,494682
pos,POS-C012459,CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1,train,5,0,1,175139
pos,POS-C012460,CN(C)c1cccc(-c2nc(C3CC(=O)N(c4ccccc4)C3)no2)c1,train,10,0,1,283089
pos,POS-C012461,CN(C)c1cccc(-c2nn3c(C4CCCCC4)nnc3s2)c1,train,5,0,1,469739
pos,POS-C012462,CN(C)c1cccc(-c2nn3c(CN4CCCCC4)nnc3s2)c1,train,8,0,1,189195
pos,POS-C012463,CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1,train,13,0,1,505514
pos,POS-C012464,CN(C)c1cccc(C(=O)N(C)C2CCNCC2)c1,train,5,0,1,112155
pos,POS-C012466,CN(C)c1cccc(C(=O)N2CC3CN(c4ncccn4)CC3C2)c1,train,5,0,1,262862
pos,POS-C012467,CN(C)c1cccc(C(=O)N2CCC(COc3cccc(C(F)(F)F)n3)C2)c1,train,8,0,1,286318
pos,POS-C012468,CN(C)c1cccc(C(=O)N2CCC(c3ccsc3)CC2)c1,train,8,0,1,224956
pos,POS-C012469,CN(C)c1cccc(C(=O)N2CCCCC2CSC(C)(C)C)c1,train,8,0,1,272341
pos,POS-C012470,CN(C)c1cccc(C(=O)N2CCCCC2c2ccnn2C)c1,train,8,0,1,476237
pos,POS-C012471,CN(C)c1cccc(C(=O)N2CCCN(C3CCOC3)CC2)c1,train,5,0,1,235864
pos,POS-C012474,CN(C)c1cccc(C(=O)NCC2(O)CCCc3sccc32)c1,train,5,0,1,475297
pos,POS-C012475,CN(C)c1cccc(C(=O)NCC2(c3ccsc3)CCOCC2)c1,train,7,0,1,535607
pos,POS-C012478,CN(C)c1cccc(C(=O)NCc2cccnc2-c2cccs2)c1,train,8,0,1,249950
pos,POS-C012479,CN(C)c1cccc(C(=O)NCc2ccnc(-c3ccsc3)c2)c1,train,6,0,1,249892
pos,POS-C012482,CN(C)c1cccc(C(=O)N[C@@H](CO)C(=O)O)c1,train,4,0,1,29500
pos,POS-C012483,CN(C)c1cccc(C(=O)Nc2cc(-c3cccnc3)no2)c1,train,5,0,1,467014
pos,POS-C012484,CN(C)c1cccc(C(=O)Nc2nccnc2C2CC2)c1,train,8,0,1,135445
pos,POS-C012487,CN(C)c1cccc(CNC(=O)NC2CCN(C(C)(C)C)CC2)n1,train,8,0,1,237986
pos,POS-C012488,CN(C)c1cccc(S(=O)(=O)N2CCC(F)(F)C(C(=O)O)C2)c1,train,5,0,1,71019
pos,POS-C012489,CN(C)c1cccc(S(=O)(=O)N2CCCC(n3cc(C(=O)O)cn3)C2)c1,train,8,0,1,188826
pos,POS-C012490,CN(C)c1cccc(S(=O)(=O)NC(CC(=O)O)c2cccs2)c1,train,5,0,1,513912
pos,POS-C012492,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,5,0,1,343574
pos,POS-C012494,CN(C)c1cccc2c(S(N)(=O)=O)cccc12,train,5,0,1,26699
pos,POS-C012495,CN(C)c1ccnc(C(=O)N2CCC(N3CCCC3=O)CC2)c1,train,8,0,1,471004
pos,POS-C012496,CN(C)c1ccnc(C(=O)N2CCCCC2c2ccnn2C)c1,train,8,0,1,190905
pos,POS-C012499,CN(C)c1ccnc(CNC(=O)c2ccccc2C(F)(F)F)n1,train,8,0,1,89875
pos,POS-C012500,CN(C)c1ccnc(N2CCC(COc3ccc(F)cn3)C2)n1,train,8,0,1,142033
pos,POS-C012501,CN(C)c1ccnc(N2CCN(Cc3ccccc3C(F)(F)F)CC2)n1,train,8,0,1,223718
pos,POS-C012502,CN(C)c1ccnc(N2CCN(c3ncc(Br)cc3C(F)(F)F)CC2)n1,train,8,0,1,133054
pos,POS-C012504,CN(C)c1ccnc2sc(C(=O)NCc3ccccc3)c(N)c12,train,8,0,1,172888
pos,POS-C012505,CN(C)c1cnc(C(=O)N(CC(F)(F)F)c2ccccn2)cn1,train,8,0,1,61123
pos,POS-C012506,CN(C)c1cnc(C(=O)N2CCCC(N(C)C)C2)cn1,train,8,0,1,78780
pos,POS-C012508,CN(C)c1cncc(OC2CCN(C(=O)NCc3ccc4c(c3)OCO4)C2)n1,train,8,0,1,263077
pos,POS-C012509,CN(C)c1cncc(OC2CCN(C(=O)c3ccc4[nH]ccc4c3)C2)n1,train,8,0,1,257261
pos,POS-C012510,CN(C)c1cncc(OC2CCN(C(=O)c3cccs3)C2)n1,train,8,0,1,100315
pos,POS-C012511,CN(C)c1cncc(OC2CCN(S(=O)(=O)C3CC3)C2)n1,train,13,0,1,51613
pos,POS-C012512,CN(C)c1n[nH]c(CNS(=O)(=O)c2sccc2Cl)n1,train,8,0,1,440876
pos,POS-C012515,CN(C)c1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,train,5,0,1,30703
pos,POS-C012517,CN(C)c1nc(CNC(=O)Cn2cccc2)nc(N(C)C)n1,train,8,0,1,77415
pos,POS-C012518,CN(C)c1nc(CNC(=O)Nc2cccs2)nc(N(C)C)n1,train,8,0,1,452671
pos,POS-C012519,CN(C)c1nc(CNC(=O)c2ccsc2)nc(N(C)C)n1,train,7,0,1,49591
pos,POS-C012521,CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O,train,7,0,1,377009
pos,POS-C012522,CN(C)c1nc(N(C)C)nc(N(C)C)n1,train,15,0,1,443524
pos,POS-C012525,CN(C)c1nc(N2CCCC2)ncc1NC(=O)COc1ccccc1,train,8,0,1,229443
pos,POS-C012526,CN(C)c1nc(N2CCCC2)ncc1NC(=O)c1cccnc1,train,7,0,1,463415
pos,POS-C012528,CN(C)c1nc(N2CCOCC2)ncc1NS(=O)(=O)c1cccc(C(F)(F)F)c1,train,8,0,1,179071
pos,POS-C012530,CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1,train,15,0,1,559596
pos,POS-C012531,CN(C)c1nc2cc(C(=O)O)ccc2o1,train,8,0,1,561
pos,POS-C012532,CN(C)c1nc2ccc(NC(=O)c3cncc(N4CCOCC4)c3)cc2[nH]1,train,6,0,1,534967
pos,POS-C012533,CN(C)c1nc2cccc(C(=O)O)c2o1,train,8,0,1,626
pos,POS-C012534,CN(C)c1nc2ncn3c(=O)n(CC(=O)N4CCN(c5ccccc5)CC4)nc3c2s1,train,5,0,1,288233
pos,POS-C012535,CN(C)c1ncc(/C=C/c2nc3ccc(OCCF)cc3o2)s1,train,8,0,1,126548
pos,POS-C012536,CN(C)c1ncc(Br)cc1C(=O)N1CC(O)C1,train,8,0,1,15371
pos,POS-C012537,CN(C)c1ncc(C(=O)O)cc1Cl,train,8,0,1,438725
pos,POS-C012538,CN(C)c1ncc(C(=O)O)o1,train,5,0,1,430781
pos,POS-C012539,CN(C)c1ncc(NC(=O)Nc2cc(F)cc(F)c2)c(N(C)C)n1,train,8,0,1,458663
pos,POS-C012541,CN(C)c1ncc(NC(=O)c2nc(-c3ccccc3)cs2)cn1,train,8,0,1,461992
pos,POS-C012544,CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2,train,16,0,2,519725
pos,POS-C012545,CN(C)c1ncc2c(n1)CCC(NC(=O)Cn1ccc3ccccc31)C2,train,8,0,1,290349
pos,POS-C012546,CN(C)c1nccc(CNC(=O)c2ccc3c(c2)OCO3)n1,train,8,0,1,457594
pos,POS-C012548,CN(C)c1ncccc1C(=O)NC[C@H]1CC[C@@H](c2nc(C3CC3)n[nH]2)O1,train,8,0,1,232459
pos,POS-C012549,CN(C)c1ncccc1CNC(=O)N1CCCCCC1,train,8,0,1,113686
pos,POS-C012551,CN(C)c1ncccc1OC1CCN(C(=O)C2COCCN2CC2CCC2)C1,train,8,0,1,326742
pos,POS-C012552,CN(C)c1nccnc1OC1CCCN(C(=O)CN(C)S(C)(=O)=O)C1,train,16,0,1,114504
pos,POS-C012553,CN(C)c1nccnc1OC1CCCN(C(=O)Cc2cccs2)C1,train,8,0,1,188292
pos,POS-C012554,CN(C)c1nccnc1OC1CCCN(C(=O)N2CCNC2=O)C1,train,10,0,1,460286
pos,POS-C012556,CN(C)c1ncnc2c1cc(C(=O)O)n2C,train,5,0,1,2772
pos,POS-C012557,CN(C)c1ncnc2c1cnn2-c1ccc(Cl)c(Cl)c1,train,10,0,2,36420
pos,POS-C012558,CN(C)c1ncnc2c1ncn2CC1CCCOC1,train,5,0,1,452612
pos,POS-C012560,CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,8,0,1,30682
pos,POS-C012562,CN(C)c1ncnc2nc[nH]c12,train,7,0,1,434433
pos,POS-C012563,CN(C)c1oc(-c2ccccc2F)nc1S(=O)(=O)c1ccccc1,train,5,0,1,161953
pos,POS-C012564,CN(C)c1oc(-c2ccco2)nc1S(=O)(=O)c1ccccc1,train,8,0,1,88107
pos,POS-C012566,CN(C/C=C/c1ccccc1)Cc1cccc2ccccc12,train,16,0,1,310842
pos,POS-C012567,CN(C1=NS(=O)(=O)c2ccccc21)C1CCN(Cc2c3c(nn2C)CCC3)C1,train,8,0,1,295509
pos,POS-C012568,CN(C1=NS(=O)(=O)c2ccccc21)C1CCNC1,train,8,0,1,27718
pos,POS-C012570,CN(C1CCCCC1)C(c1cnn(C)c1)c1sc2ncnn2c1O,train,8,0,1,149857
pos,POS-C012573,CN(C1CCCN(c2nc3c(cc2C#N)COCC3)C1)S(=O)(=O)C1CC1,train,5,0,1,231909
pos,POS-C012574,CN(C1CCCN(c2nc3ccccc3c(=O)n2C)C1)S(C)(=O)=O,train,8,0,1,149533
pos,POS-C012575,CN(C1CCCN(c2nccc(C#N)n2)C1)S(=O)(=O)C1CC1,train,5,0,1,74168
pos,POS-C012577,CN(C1CCCN(c2ncncc2F)C1)S(=O)(=O)C1CC1,train,8,0,1,50060
pos,POS-C012578,CN(C1CCCNCC1)S(=O)(=O)c1cccc(F)c1,train,8,0,1,50013
pos,POS-C012579,CN(C1CCN(Cc2ccc(C#N)cc2)C1)S(=O)(=O)C1CC1,train,8,0,1,520102
pos,POS-C012580,CN(C1CCN(c2cc(C(F)(F)F)ncn2)C1)S(C)(=O)=O,train,8,0,1,16227
pos,POS-C012581,CN(C1CCN(c2ccc(C#N)cn2)C1)S(=O)(=O)C1CC1,train,8,0,1,72213
pos,POS-C012582,CN(C1CCN(c2ccc(C#N)nc2)C1)S(=O)(=O)Cc1ccccc1,train,8,0,1,218907
pos,POS-C012583,CN(C1CCN(c2ccccc2Cl)C1=O)S(=O)(=O)c1cccc2cnccc12,train,7,0,1,277160
pos,POS-C012584,CN(C1CCN(c2ccn3nccc3n2)C1)S(=O)(=O)C1CC1,train,7,0,1,74129
pos,POS-C012585,CN(C1CCN(c2cnc3ccccc3n2)C1)S(C)(=O)=O,train,8,0,1,72249
pos,POS-C012586,CN(C1CCN(c2nc3ccc(F)cc3o2)C1)S(=O)(=O)C1CC1,train,5,0,1,98859
pos,POS-C012587,CN(C1CCN(c2nc3ccc(F)cc3o2)CC1)S(C)(=O)=O,train,8,0,1,71291
pos,POS-C012588,CN(C1CCN(c2nc3ccccc3c(=O)n2C)C1)S(=O)(=O)Cc1ccccc1,train,8,0,1,318536
pos,POS-C012589,CN(C1CCN(c2nc3ccccc3o2)C1)S(=O)(=O)Cc1ccccc1,train,5,0,1,256499
pos,POS-C012591,CN(C1CCN(c2ncc(Br)cn2)C1)S(C)(=O)=O,train,5,0,1,4828
pos,POS-C012592,CN(C1CCN(c2nccc(C(F)(F)F)n2)C1)S(C)(=O)=O,train,8,0,1,16235
pos,POS-C012593,CN(C1CCN(c2ncnc(C3CC3)c2F)CC1)S(C)(=O)=O,train,8,0,1,76605
pos,POS-C012594,CN(C1CCN(c2ncnc3[nH]ccc23)C1)S(=O)(=O)C1CC1,train,8,0,1,74113
pos,POS-C012595,CN(C1CCN(c2ncnc3[nH]ccc23)CC1)S(C)(=O)=O,train,8,0,1,50592
pos,POS-C012596,CN(C1CCN(c2ncnc3ccc(F)cc23)C1)S(C)(=O)=O,train,8,0,1,68500
pos,POS-C012597,CN(C1CCN(c2ncnc3ccccc23)C1)S(=O)(=O)C1CC1,train,5,0,1,143510
pos,POS-C012599,CN(C1CCN(c2ncnc3ncn(C)c23)CC1)S(C)(=O)=O,train,13,0,2,51760
pos,POS-C012601,CN(C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1)S(=O)(=O)N1CCOCC1,train,8,0,1,224221
pos,POS-C012602,CN(C1CN(c2ccc(C3CC3)nn2)C1)S(=O)(=O)Cc1cccc(C(F)(F)F)c1,train,8,0,1,255112
pos,POS-C012604,CN(C1CN(c2ccc3nnc(C4CCC4)n3n2)C1)S(=O)(=O)c1cc(F)cc(F)c1,train,5,0,1,251677
pos,POS-C012605,CN(C1CN(c2ccccn2)C1)S(=O)(=O)c1ccc(Cl)s1,train,8,0,1,41242
pos,POS-C012607,CN(C1CN(c2ccccn2)C1)S(=O)(=O)c1cnn(C)c1,train,8,0,1,47520
pos,POS-C012608,CN(CC#CCC(O)(c1ccccc1)C1CCCC1)Cc1ccccc1,train,8,0,1,369824
pos,POS-C012610,CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)NO)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,train,8,0,1,553367
pos,POS-C012611,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,5,0,1,402142
pos,POS-C012612,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,20,0,1,402098
pos,POS-C012613,CN(CC(=O)N1CCC(Oc2ccncc2Cl)C1)S(C)(=O)=O,train,5,0,1,48343
pos,POS-C012615,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)Cc1ccccc1F,train,5,0,1,182646
pos,POS-C012616,CN(CC(=O)N1CCCC(Oc2cccnn2)C1)S(C)(=O)=O,train,8,0,1,51726
pos,POS-C012617,CN(CC(=O)N1CCCCC(c2ccccc2)C1)S(C)(=O)=O,train,8,0,1,464416
pos,POS-C012618,CN(CC(=O)N1CCOCC1)c1nc(C2CC2)nc2c1CCC2,train,5,0,1,471020
pos,POS-C012619,CN(CC(=O)N1CCSC(c2ccccc2)CC1)S(C)(=O)=O,train,8,0,1,460249
pos,POS-C012620,CN(CC(=O)NC12CC3CC(CC(C3)C1)C2)CC1CCCC1O,train,8,0,1,536937
pos,POS-C012622,CN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc2nc(-c3ccccc3)[nH]c2c1,train,8,0,1,318453
pos,POS-C012623,CN(CC(=O)NC1CCN(Cc2ccccc2)CC1)c1nc2c(Cl)cccc2s1,train,8,0,1,545516
pos,POS-C012624,CN(CC(=O)NCCC1=CCCCC1)c1nc2c(F)cccc2s1,train,8,0,1,224075
pos,POS-C012625,CN(CC(=O)NCCSc1nncn1C)c1nc2c(F)cccc2s1,train,8,0,1,95975
pos,POS-C012626,CN(CC(=O)NCc1ccc(OC(F)(F)F)cc1)c1nc2ccccc2s1,train,8,0,1,203600
pos,POS-C012627,CN(CC(=O)NCc1ccncc1)c1nc2c(Cl)cccc2s1,train,8,0,1,122867
pos,POS-C012628,CN(CC(=O)Nc1cccnc1)c1nc2c(F)cccc2s1,train,8,0,1,512432
pos,POS-C012629,CN(CC(=O)Nc1cnn(CC2CCOCC2)c1)S(C)(=O)=O,train,8,0,1,53193
pos,POS-C012631,CN(CC(=O)O)C(=O)C1(c2ccccc2)CCCC1,train,5,0,1,104581
pos,POS-C012633,CN(CC(=O)O)C1CC1,train,8,0,1,500817
pos,POS-C012634,CN(CC(=O)O)C1CCC1,train,8,0,1,501305
pos,POS-C012635,CN(CC(=O)O)C1CCS(=O)(=O)C1,train,8,0,1,558166
pos,POS-C012636,CN(CC(=O)O)S(=O)(=O)c1cccnc1,train,8,0,1,435170
pos,POS-C012637,CN(CC(=O)O)c1ccc(Cl)cn1,train,8,0,1,438733
pos,POS-C012638,CN(CC(=O)O)c1cnccn1,train,8,0,1,434344
pos,POS-C012641,CN(CC(F)(F)F)C(=O)Cn1cnc(C2CCC2)cc1=O,train,16,0,1,45096
pos,POS-C012642,CN(CC(F)(F)F)C(=O)N1CCCC(C(=O)NCC2CC2)C1,train,8,0,1,77727
pos,POS-C012643,CN(CC(O)CN1C(=O)CC2(CCc3ccccc32)C1=O)C1CC1,train,8,0,1,264030
pos,POS-C012644,CN(CC1(C)CCOCC1)C(=O)COc1ccc(F)c(F)c1,train,5,0,1,144956
pos,POS-C012645,CN(CC1(C)COC1)C(=O)Nc1cccc2nc(C(F)F)sc12,train,6,0,1,95463
pos,POS-C012647,CN(CC1(O)CCCC1)C(=O)NC1CC(c2ccc(F)c(Cl)c2)C1,train,8,0,1,230119
pos,POS-C012648,CN(CC1(O)CCCC1)C(=O)NC1CCCCCC1,train,8,0,1,115150
pos,POS-C012649,CN(CC1(O)CCCC1)C(=O)NC1CCOC2(CCCCC2)C1,train,8,0,1,238069
pos,POS-C012651,CN(CC1(O)CCCC1)C(=O)c1ccc(Oc2cccc(Cl)c2Cl)nn1,train,5,0,1,212311
pos,POS-C012652,CN(CC1(O)CCCC1)C(=O)c1csc(-c2ccc(Cl)cc2Cl)n1,train,5,0,1,169961
pos,POS-C012653,CN(CC1(O)CCCC1)C(=O)c1nn(-c2ccccc2)c2c1CCC2,train,8,0,1,294760
pos,POS-C012654,CN(CC1(O)CCCC1)c1cc(N2CCCC(CO)C2)ncn1,train,7,0,1,197208
pos,POS-C012655,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)CN1CCC(N)CC1,train,8,0,1,481155
pos,POS-C012656,CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1cn[nH]c1C1CCOC1,train,8,0,1,300056
pos,POS-C012657,CN(CC1CC1)C(=O)Cn1ccc(-c2ccccc2)nc1=O,train,8,0,1,175303
pos,POS-C012658,CN(CC1CC1)C(=O)Nc1ccc(Cl)c2cn[nH]c12,train,8,0,1,42965
pos,POS-C012659,CN(CC1CC1)C(=O)c1ccc2c(=O)[nH]c(=O)n(C)c2n1,train,5,0,1,67203
pos,POS-C012660,CN(CC1CCCC1)C(=O)Cc1cc(C2CC2)no1,train,8,0,1,110111
pos,POS-C012661,CN(CC1CCCC1)S(=O)(=O)c1cc(Cl)ccc1CS(C)(=O)=O,train,1,0,1,109935
pos,POS-C012666,CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3sccc3c2)cc1,train,5,0,1,313275
pos,POS-C012667,CN(CC1CCN(C(=O)NCC2CCCO2)CC1)c1cc(C(F)(F)F)ccn1,train,8,0,1,269953
pos,POS-C012668,CN(CC1CCN(C(=O)Nc2ccccc2)CC1)C(=O)CCN1CCCC1=O,train,8,0,1,543989
pos,POS-C012669,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(=O)n(C)c(=O)n1C,train,5,0,1,237894
pos,POS-C012671,CN(CC1CCN(C(=O)c2cccc(-n3cccn3)c2)CC1)c1cc(C(F)(F)F)ccn1,train,8,0,1,353274
pos,POS-C012672,CN(CC1CCN(C(=O)c2cn(C)nc2C(F)F)CC1)c1cc(C(F)(F)F)ccn1,train,8,0,1,258302
pos,POS-C012673,CN(CC1CCN(c2ccncc2)CC1)C(=O)c1cccc(Oc2nccs2)c1,train,6,0,1,338071
pos,POS-C012674,CN(CC1CCNCC1)c1ncnc2c1cnn2C,train,13,0,2,452780
pos,POS-C012676,CN(CC1CCOCC1)S(=O)(=O)c1ccc(OCC(=O)O)cc1,train,4,0,1,109824
pos,POS-C012677,CN(CC1CN(c2cc(=O)n3ccccc3n2)C1)S(=O)(=O)C1CC1,train,8,0,1,144058
pos,POS-C012678,CN(CC1CN(c2ccc(Cl)cn2)C1)S(=O)(=O)C1CC1,train,8,0,1,48313
pos,POS-C012682,CN(CC1CN(c2nc(C3CC3)ns2)C1)S(C)(=O)=O,train,8,0,1,18520
pos,POS-C012683,CN(CC1CN(c2nc3ccc(F)cc3o2)C1)C(=O)C1CC1,train,8,0,1,134220
pos,POS-C012684,CN(CC1CN(c2nc3ccccc3s2)C1)S(=O)(=O)C1CC1,train,8,0,1,514214
pos,POS-C012685,CN(CC1CN(c2ncc(Br)cn2)C1)C(=O)C1CC1,train,8,0,1,46377
pos,POS-C012686,CN(CC1CN(c2ncc(Br)cn2)C1)S(C)(=O)=O,train,5,0,1,4823
pos,POS-C012688,CN(CC1CN(c2ncnc3[nH]ccc23)C1)S(=O)(=O)C1CC1,train,8,0,1,74051
pos,POS-C012689,CN(CC1CN(c2ncnc3c2CCCC3)C1)S(C)(=O)=O,train,7,0,1,78158
pos,POS-C012691,CN(CC1CN(c2ncnc3cc(F)ccc23)C1)S(C)(=O)=O,train,8,0,1,68484
pos,POS-C012692,CN(CC1CN(c2ncnc3ccccc23)C1)S(=O)(=O)C1CC1,train,8,0,1,143440
pos,POS-C012693,CN(CC1CN(c2ncnc3ccsc23)C1)S(=O)(=O)C1CC1,train,8,0,1,72289
pos,POS-C012694,CN(CC1CN(c2ncnc3ncn(C)c23)C1)S(=O)(=O)C1CC1,train,8,0,1,76196
pos,POS-C012695,CN(CC1CN(c2ncnc3sccc23)C1)C(=O)C1CC1,train,13,0,2,101164
pos,POS-C012696,CN(CC1CN(c2ncncc2F)C1)S(=O)(=O)C1CC1,train,8,0,1,30243
pos,POS-C012697,CN(CC1COCCO1)C(=O)C1(c2cccs2)CCCC1,train,8,0,1,464272
pos,POS-C012699,CN(CC1COc2ccccc2O1)C(C(=O)O)c1ccsc1,train,5,0,1,132774
pos,POS-C012700,CN(CC1COc2ccccc2O1)c1ncnc2ccc(F)cc12,train,7,0,1,472115
pos,POS-C012701,CN(CC1Cc2ccccc2CO1)C(=O)CN(C)S(C)(=O)=O,train,13,0,1,110669
pos,POS-C012702,CN(CC1Cc2ccccc2CO1)C(=O)c1ccc(C#N)cc1,train,5,0,1,246102
pos,POS-C012705,CN(CCC#N)C(=O)CCn1cnc2c(cnn2C(C)(C)C)c1=O,train,13,0,1,149760
pos,POS-C012706,CN(CCC(=O)O)C(=O)c1cc(O)ccc1Cl,train,5,0,1,447882
pos,POS-C012708,CN(CCC1CCCCC1)C(=O)c1cc(-c2cccnc2)on1,train,8,0,1,227335
pos,POS-C012709,CN(CCC1CCCCN1C)C(=O)C1CCC(C(F)(F)F)NC1=O,train,9,0,1,521353
pos,POS-C012710,CN(CCC=C1c2ccccc2COc2ccccc21)C1CCNC1=O,train,5,0,1,337429
pos,POS-C012711,CN(CCCC(=O)O)C(=O)COc1ccc(F)cc1Cl,train,5,0,1,42870
pos,POS-C012712,CN(CCCC(=O)O)C(=O)c1ncnc2[nH]ccc12,train,8,0,1,27057
pos,POS-C012716,CN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1,train,8,0,1,550479
pos,POS-C012717,CN(CCCNC(=O)c1cccn1-c1cccnc1)c1ccccc1,train,8,0,1,539456
pos,POS-C012718,CN(CCCNc1cccc2c1NC(=O)CO2)c1ccccc1,train,8,0,1,530428
pos,POS-C012719,CN(CCCO)C1CCN(C(=O)C2(O)Cc3ccccc3C2)CC1,train,8,0,1,271202
pos,POS-C012720,CN(CCCO)C1CCN(C(=O)Nc2ccc(C3CC3)nn2)CC1,train,5,0,1,471704
pos,POS-C012722,CN(CCN)S(=O)(=O)c1ccc2c(c1)OCCO2,train,5,0,1,17459
pos,POS-C012723,CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1,train,13,0,1,415179
pos,POS-C012725,CN(CCN1CCCC1=O)C(=O)c1cccc2ncnn12,train,5,0,1,69774
pos,POS-C012727,CN(CCNC(=O)NCC(O)c1cccc(F)c1)C1CCCC1,train,8,0,1,195412
pos,POS-C012728,CN(CCNC(=O)c1cc(=O)[nH]c2ccccc12)c1ccccc1,train,5,0,1,249070
pos,POS-C012729,CN(CCNC(=O)c1nnc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1)C1CCCCC1,train,8,0,1,300546
pos,POS-C012732,CN(CCNc1ccnc2cc(Cl)ccc12)CCNc1ccnc2cc(Cl)ccc12,train,4,0,1,351819
pos,POS-C012733,CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,train,16,0,1,52376
pos,POS-C012736,CN(CCO)S(=O)(=O)c1ccccc1CNC1CCC12CCC2,train,5,0,1,471438
pos,POS-C012737,CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1,train,8,0,1,522454
pos,POS-C012738,CN(CCOC(=O)c1ccc(Cl)cc1Cl)Cc1ccccc1,train,5,0,1,166051
pos,POS-C012741,CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1,train,32,0,1,529618
pos,POS-C012742,CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1,train,5,0,1,405679
pos,POS-C012743,CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,train,13,0,1,270381
pos,POS-C012744,CN(CCOc1ccccc1F)C(=O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1,train,7,0,1,339126
pos,POS-C012747,CN(CCc1ccc(Nc2ncc(-c3cccnc3)s2)cc1)Cc1ccccc1,train,5,0,1,365878
pos,POS-C012748,CN(CCc1ccncc1)c1ccc2nnc(C(F)(F)F)n2n1,train,16,0,2,59314
pos,POS-C012749,CN(CCc1ccncc1)c1nc2c(F)cc(F)cc2s1,train,5,0,1,85475
pos,POS-C012750,CN(CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)C(=O)c1ccccc1,train,8,0,1,398436
pos,POS-C012752,CN(CCn1cccn1)C(C(=O)O)c1ccccc1,train,8,0,1,68676
pos,POS-C012753,CN(C[C@@H]1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1,train,8,0,1,366778
pos,POS-C012754,CN(C[C@H](O)CO)C(=O)c1ccc(C(F)F)c(F)c1,train,5,0,1,505682
pos,POS-C012756,CN(Cc1cc(-c2ccccc2)n[nH]1)C(=O)C1(O)CCCC1,train,8,0,1,183034
pos,POS-C012757,CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(-c2ccc(F)cc2)o1,train,5,0,1,328667
pos,POS-C012758,CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,train,13,0,1,455069
pos,POS-C012759,CN(Cc1cc(Cl)cn1C)C(=O)c1ccc2[nH]c(=O)n(C)c2c1,train,5,0,1,129849
pos,POS-C012760,CN(Cc1cc2ccccc2[nH]1)C(=O)C1CC(=O)N(c2c(F)cccc2F)C1,train,5,0,1,306545
pos,POS-C012761,CN(Cc1cc2ccccc2[nH]1)C(=O)c1cnccc1Oc1ccccc1,train,5,0,1,330449
pos,POS-C012762,CN(Cc1ccc(C(=O)NC2CC2)cc1)C(=O)c1cccc(N2CCNC2=O)c1,train,8,0,1,338163
pos,POS-C012763,CN(Cc1ccc(C(=O)O)cc1)C(=O)CN1CCCCC1=O,train,5,0,1,142812
pos,POS-C012764,CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,train,16,0,1,547409
pos,POS-C012766,CN(Cc1ccc(Cl)cc1)C(=O)CCc1nc(-c2ncn[nH]2)no1,train,7,0,1,89610
pos,POS-C012767,CN(Cc1ccc(F)cc1)C(=O)C1(C(=O)O)CC1,train,5,0,1,41807
pos,POS-C012770,CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)[C@H]1C[C@H]2OCC[C@H]2N1,train,8,0,1,137282
pos,POS-C012771,CN(Cc1ccc2c(c1)OCCO2)Cc1csc(C2CC2)n1,train,8,0,1,524458
pos,POS-C012773,CN(Cc1cccc(=O)[nH]1)C(=O)Nc1cccc(C2CC2)n1,train,5,0,1,462654
pos,POS-C012775,CN(Cc1cccc(O)c1)C(=O)C1CC1c1ccccc1OC(F)(F)F,train,8,0,1,245415
pos,POS-C012776,CN(Cc1cccc(O)c1)C(=O)C1CCc2cnn(C)c2C1,train,5,0,1,182993
pos,POS-C012777,CN(Cc1cccc(O)c1)C(=O)CCc1c[nH]c2ccccc12,train,8,0,1,252157
pos,POS-C012778,CN(Cc1cccc2ccccc12)C(=O)c1ccc2c(c1)CC(C)(C)O2,train,8,0,1,352973
pos,POS-C012781,CN(Cc1ccccc1)C(=O)CCC(=O)N(C)Cc1ccccc1,train,8,0,1,292481
pos,POS-C012782,CN(Cc1ccccc1)C(=O)CN(Cc1ccccc1)S(C)(=O)=O,train,8,0,1,224715
pos,POS-C012783,CN(Cc1ccccc1)C(=O)CNC(=O)C1CC12CCNCC2,train,8,0,1,232890
pos,POS-C012784,CN(Cc1ccccc1)C(=O)CSc1ccc(Cl)cc1,train,5,0,1,126032
pos,POS-C012785,CN(Cc1ccccc1)C(=O)[C@@H](NC(=S)N[C@@H]1CCCC[C@H]1N)C(C)(C)C,train,5,0,1,327192
pos,POS-C012786,CN(Cc1ccccc1)C(=O)c1cc2c(=O)oc3ccccc3c2n1C,train,5,0,1,305465
pos,POS-C012788,CN(Cc1ccccc1)C(=O)c1ccc(OCc2ccccc2)cc1,train,8,0,1,333111
pos,POS-C012790,CN(Cc1ccccc1)Cc1cc(=O)nc(-c2ccccc2)[nH]1,train,7,0,1,479183
pos,POS-C012791,CN(Cc1ccccc1)S(=O)(=O)c1ccc(NC(=O)C2CCCCC2C(=O)O)cc1,train,5,0,1,341024
pos,POS-C012792,CN(Cc1ccccc1)S(=O)(=O)c1cccc2cccnc12,train,5,0,1,164700
pos,POS-C012793,CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1,train,5,0,1,527615
pos,POS-C012794,CN(Cc1ccccc1)c1nc2c(S(C)(=O)=O)cccc2s1,train,8,0,1,127076
pos,POS-C012795,CN(Cc1ccccc1Br)C(=O)Cc1n[nH]c(=O)c2ccccc12,train,5,0,1,202800
pos,POS-C012796,CN(Cc1ccccc1C(F)(F)F)C(=O)Cn1cc(C(=O)O)cn1,train,5,0,1,456510
pos,POS-C012797,CN(Cc1ccccc1C(F)(F)F)C(=O)c1cnc(C2CCCO2)s1,train,8,0,1,166577
pos,POS-C012799,CN(Cc1ccccn1)C(=O)CCc1nc2ccccc2c(=O)[nH]1,train,8,0,1,472872
pos,POS-C012800,CN(Cc1cccnc1)S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2,train,5,0,1,175937
pos,POS-C012801,CN(Cc1cccnc1Oc1ccccc1)C(=O)Cc1cccs1,train,8,0,1,246209
pos,POS-C012802,CN(Cc1cccnc1Oc1ccccc1)C(=O)NCc1ccco1,train,8,0,1,533624
pos,POS-C012803,CN(Cc1ccco1)C(=O)Cc1cccn1-c1ccc(F)cc1,train,5,0,1,472357
pos,POS-C012804,CN(Cc1ccco1)C(=O)c1cccc(S(=O)(=O)Nc2ccccc2F)c1,train,5,0,1,243520
pos,POS-C012805,CN(Cc1ccn[nH]1)C(=O)CCC(=O)NC1CCCC1,train,5,0,1,78051
pos,POS-C012806,CN(Cc1ccncc1)C(=O)c1cn[nH]c1-c1ccc2c(c1)OCO2,train,8,0,1,204789
pos,POS-C012807,CN(Cc1ccncc1)C(=O)c1csc(-c2ncn[nH]2)n1,train,5,0,1,38995
pos,POS-C012808,CN(Cc1ccsc1C(=O)O)C1CCN(c2ccccc2)C1=O,train,8,0,1,467969
pos,POS-C012809,CN(Cc1cnc(-c2ccccc2)o1)C1CCS(=O)(=O)C1,train,5,0,1,99220
pos,POS-C012813,CN(Cc1nc(-c2ccc(N3CCSCC3)nc2)no1)C1CCCCC1,train,8,0,1,270719
pos,POS-C012814,CN(Cc1nc(=O)c2ccccc2[nH]1)C(=O)c1cnccn1,train,8,0,1,86196
pos,POS-C012815,CN(Cc1nc(C(=O)O)co1)C1CCCN(c2ccccc2)C1,train,5,0,1,183300
pos,POS-C012816,CN(Cc1nc2c(s1)CCCC2)C(=O)c1ccc[nH]c1=O,train,8,0,1,96302
pos,POS-C012817,CN(Cc1nccn1C)C(=O)C12CC3CC(CC(C3)C1)C2,train,8,0,1,194166
pos,POS-C012818,CN(Cc1ncn[nH]1)C(=O)C1CCC(F)(F)CC1,train,5,0,1,17197
pos,POS-C012819,CN(Cc1ncn[nH]1)C(=O)c1ccccc1C(C)(C)C,train,8,0,1,514429
pos,POS-C012820,CN(Cc1ncnn1CC(F)F)S(=O)(=O)c1ccc(C(=O)O)cc1,train,5,0,1,507365
pos,POS-C012821,CN(Cc1nnc(-c2ccccc2O)o1)C1CCC(C(F)(F)F)CC1,train,8,0,1,524360
pos,POS-C012822,CN(Cc1nnc2n1CC(C(F)(F)F)CC2)C(=O)[C@H]1CC1(C)C,train,5,0,1,107884
pos,POS-C012823,CN(Cc1nnc2n1CCC2)C(=O)NC1CCCCCCC1,train,8,0,1,154637
pos,POS-C012824,CN(Cc1nnc2n1CCN(C)C2=O)C(=O)CC1CCC(C)(C)CC1,train,6,0,1,237486
pos,POS-C012825,CN(Cc1nnc2n1CCNC2=O)c1ccnc(C(C)(C)C)n1,train,5,0,1,109279
pos,POS-C012826,CN(Cc1noc(C(C)(C)C)n1)S(=O)(=O)c1ccc(F)cc1,train,5,0,1,71281
pos,POS-C012827,CN([C@@H](Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12,train,5,0,1,417676
pos,POS-C012830,CN(c1cc(C#N)ccn1)C1CCN(C(=O)OC(C)(C)C)CC1,train,5,0,1,471035
pos,POS-C012832,CN(c1ccc(C(=O)N2CCCCCC2)cc1)S(C)(=O)=O,train,5,0,1,110466
pos,POS-C012833,CN(c1ccc(C(=O)NC2CC3CCC2C3)cc1)S(C)(=O)=O,train,5,0,1,148526
pos,POS-C012835,CN(c1ccc(C(=O)O)cc1)S(=O)(=O)c1c2c(nn1C)CCCC2,train,5,0,1,139296
pos,POS-C012838,CN(c1ccc(F)cc1)S(=O)(=O)c1ccsc1-c1nc(-c2cccc(F)c2)no1,train,3,0,1,238901
pos,POS-C012839,CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1,train,14,0,1,374356
pos,POS-C012840,CN(c1cccc(CCC(=O)O)c1)S(=O)(=O)c1cnn(C2CCOCC2)c1,train,5,0,1,228756
pos,POS-C012842,CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,train,14,0,1,538271
pos,POS-C012843,CN(c1ccccc1)C1CCN(C(=O)C2CCNC(=O)C2)CC1,train,8,0,1,232930
pos,POS-C012845,CN(c1ccccc1)S(=O)(=O)CC12CCC(CC1=O)C2(C)C,train,5,0,1,191846
pos,POS-C012846,CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)oc(=O)n2C,train,5,0,1,88102
pos,POS-C012849,CN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2ccccc12,train,5,0,1,202727
pos,POS-C012850,CN(c1ccccn1)C1CCN(C(=O)N2CCOCC2)CC1,train,8,0,1,152868
pos,POS-C012851,CN(c1ccccn1)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,train,8,0,1,174451
pos,POS-C012852,CN(c1ccccn1)C1CCN(c2ncc(Cl)cn2)CC1,train,5,0,1,98478
pos,POS-C012853,CN(c1ccn(C)n1)S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2,train,8,0,1,459171
pos,POS-C012855,CN(c1ccnc(C2CC2)n1)C1CN(c2nccnc2C#N)C1,train,8,0,1,132253
pos,POS-C012858,CN(c1ccsc1C(=O)Nc1ccc2c(c1)CCC2)S(=O)(=O)c1ccccc1,train,8,0,1,486199
pos,POS-C012862,CN(c1nc2c(F)cc(F)cc2s1)C1CN(c2cnccn2)C1,train,8,0,1,85579
pos,POS-C012864,CN(c1nc2ccc(Cl)cc2o1)C1CN(c2ccccn2)C1,train,8,0,1,122722
pos,POS-C012865,CN(c1nc2ccccc2o1)C1CN(c2cc3c(nn2)CCC3)C1,train,8,0,1,214776
pos,POS-C012866,CN(c1nc2ccccc2s1)C1CN(c2nccnc2C#N)C1,train,8,0,1,121811
pos,POS-C012867,CN(c1ncc(C#N)cc1Cl)C1CN(c2cnccn2)C1,train,8,0,1,59131
pos,POS-C012868,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CC=CCC2)CC1,train,7,0,1,189440
pos,POS-C012869,CN(c1ncc(Cl)cn1)C1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,train,5,0,1,471386
pos,POS-C012872,CN(c1ncc(Cl)cn1)C1CCN(C(=O)N2CCOCC2)CC1,train,5,0,1,109917
pos,POS-C012873,CN(c1ncc(Cl)cn1)C1CCN(C(=O)OC(C)(C)C)CC1,train,5,0,1,112022
pos,POS-C012874,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccc(C(F)(F)F)nc2)CC1,train,5,0,1,522893
pos,POS-C012875,CN(c1ncc(Cl)cn1)C1CCN(C(=O)c2ccno2)CC1,train,5,0,1,454317
pos,POS-C012876,CN(c1ncc(Cl)cn1)C1CCN(CC(F)(F)F)CC1,train,5,0,1,28848
pos,POS-C012877,CN(c1ncc(Cl)cn1)C1CCN(CC2CCCO2)CC1,train,7,0,1,112014
pos,POS-C012878,CN(c1ncc(Cl)cn1)C1CCN(Cc2ccccn2)CC1,train,8,0,1,141429
pos,POS-C012879,CN(c1ncc(Cl)cn1)C1CCN(Cc2ncnn2C)CC1,train,8,0,1,510964
pos,POS-C012881,CN(c1ncc(Cl)cn1)C1CCN(S(=O)(=O)C2CC2)CC1,train,5,0,1,452439
pos,POS-C012883,CN(c1ncc(Cl)cn1)C1CCN(c2ccnc(C#N)c2)CC1,train,8,0,1,129923
pos,POS-C012884,CN(c1ncc(Cl)cn1)C1CCN(c2nc3ccccc3o2)CC1,train,8,0,1,170379
pos,POS-C012886,CN(c1ncc(Cl)cn1)C1CCN(c2ncnc3c2ncn3C)CC1,train,5,0,1,462903
pos,POS-C012887,CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,train,13,0,1,366407
pos,POS-C012888,CN(c1nccc(C(F)(F)F)n1)C1CN(c2nccnc2C#N)C1,train,8,0,1,57781
pos,POS-C012889,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)CC2CC2)C1,train,8,0,1,186105
pos,POS-C012890,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)Nc2c(F)cccc2F)C1,train,8,0,1,478836
pos,POS-C012891,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)c2cc(-c3ccco3)[nH]n2)C1,train,8,0,1,281820
pos,POS-C012894,CN(c1ncccc1C(F)(F)F)C1CCCN(Cc2ccncc2)C1,train,8,0,1,220386
pos,POS-C012896,CN(c1ncnc2c1ncn2C)C1CN(c2nccnc2C#N)C1,train,5,0,1,91462
pos,POS-C012899,CN(c1ncnc2sc3c(c12)CCCC3)C1CCCCC1,train,8,0,1,190825
pos,POS-C012902,CN/C(=C\[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,train,13,0,1,33139
pos,POS-C012903,CN1C(=O)C(C)(C)COc2cc(NC(=O)COc3ccc(Cl)cc3Cl)ccc21,train,8,0,1,281242
pos,POS-C012904,CN1C(=O)C(C)(C)COc2cc(NC(=O)c3cccc(F)c3)ccc21,train,5,0,1,248803
pos,POS-C012905,CN1C(=O)C(C)(C)COc2ccc(NC(=O)Cc3cccs3)cc21,train,8,0,1,217833
pos,POS-C012906,CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cc(S(C)(=O)=O)cc21,train,5,0,1,285096
pos,POS-C012909,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,8,0,1,395276
pos,POS-C012911,CN1C(=O)C(c2c(-c3ccccc3)[nH]c3c2c(=O)n(C)c(=O)n3C)c2ccccc21,train,5,0,1,349372
pos,POS-C012912,CN1C(=O)C2(CCCNC2)N=C1NC(=O)OC(C)(C)C,train,5,0,1,53072
pos,POS-C012913,CN1C(=O)C2(CCN(C(=O)c3cccc(Br)c3)C2)c2ccccc21,train,8,0,1,242380
pos,POS-C012914,CN1C(=O)C2CCCCN2c2ccc(C(=O)NCCc3ccc(Cl)cc3)cc21,train,8,0,1,337099
pos,POS-C012916,CN1C(=O)C2CN(c3ncc(Br)cn3)CC2C1=O,train,8,0,1,11117
pos,POS-C012917,CN1C(=O)CC(C(=O)N2CCN(c3nccn3C)CC2)C1c1cccnc1,train,8,0,1,266009
pos,POS-C012918,CN1C(=O)CC(C(=O)Nc2cccc(C(N)=O)c2)C1c1ccnn1C,train,8,0,1,468680
pos,POS-C012920,CN1C(=O)CC(C(=O)O)C1c1ccc(Cl)c(F)c1,train,8,0,1,22276
pos,POS-C012922,CN1C(=O)CC(C(=O)O)C1c1cccc(Cl)c1,train,8,0,1,449300
pos,POS-C012924,CN1C(=O)CC(C(=O)O)C1c1ccnn1C,train,8,0,1,3321
pos,POS-C012925,CN1C(=O)CC(C(=O)O)C1c1cnn(C)c1,train,8,0,1,3313
pos,POS-C012927,CN1C(=O)CC(C)(C(=O)O)c2ccccc21,train,8,0,1,25833
pos,POS-C012928,CN1C(=O)CC(c2ccc(Cl)cc2)C2=C1CC(C)(C)CC2=O,train,8,0,1,216316
pos,POS-C012929,CN1C(=O)CCC(C(=O)O)C1c1cccc(Cl)c1,train,8,0,1,41386
pos,POS-C012930,CN1C(=O)CCC(C(=O)O)C1c1ccccc1,train,8,0,1,44465
pos,POS-C012931,CN1C(=O)CCC(C(=O)O)C1c1cnn(C)c1,train,8,0,1,16428
pos,POS-C012932,CN1C(=O)CCC(N2Cc3c(N)cccc3C2=O)C1=O,train,5,0,1,454191
pos,POS-C012933,CN1C(=O)CCC(N2Cc3ccc(O)cc3C2=O)C1=O,train,5,0,1,61722
pos,POS-C012935,CN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C,train,8,0,1,16415
pos,POS-C012937,CN1C(=O)CCc2cc(-c3csc(N)n3)ccc21,train,8,0,1,40606
pos,POS-C012938,CN1C(=O)CCc2cc(C(=O)NCC3(c4ccc(Cl)cc4)CCOCC3)ccc21,train,5,0,1,354360
pos,POS-C012940,CN1C(=O)CCc2cc(NC(=O)COc3ccc(F)cc3)ccc21,train,5,0,1,206383
pos,POS-C012941,CN1C(=O)CCc2cc(NC(=O)Cc3c(F)cccc3Cl)ccc21,train,6,0,1,202949
pos,POS-C012943,CN1C(=O)CCc2cc(NC(=O)NCc3ccc(Cl)cc3)ccc21,train,5,0,1,208937
pos,POS-C012944,CN1C(=O)CCc2cc(NC(=O)c3ccc(C(F)(F)F)cc3)ccc21,train,5,0,1,201659
pos,POS-C012945,CN1C(=O)CCc2cc(NC(=O)c3cccc4ccccc34)ccc21,train,8,0,1,305365
pos,POS-C012946,CN1C(=O)CCc2ccc(C(=O)O)cc21,train,8,0,1,12202
pos,POS-C012950,CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21,train,12,0,1,178603
pos,POS-C012952,CN1C(=O)C[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O,train,26,0,1,470690
pos,POS-C012954,CN1C(=O)C[C@H](C(=O)NCc2cccnc2N2CCOCC2)[C@H]1c1nccn1C,train,8,0,1,297171
pos,POS-C012956,CN1C(=O)Cc2cc(NC(=O)c3cccc(Br)c3)ccc21,train,3,0,1,118277
pos,POS-C012959,CN1C(=O)Cc2cc(S(=O)(=O)N3CCCC3C(=O)O)ccc21,train,5,0,1,66869
pos,POS-C012960,CN1C(=O)N(C)C2(CCN(C(=O)c3c(F)cccc3F)CC2)C1=O,train,5,0,1,130062
pos,POS-C012961,CN1C(=O)N(CC(=O)O)C(=O)C12CCCCC2,train,5,0,1,17454
pos,POS-C012962,CN1C(=O)N(c2ccnn2Cc2ccccn2)C(=O)C12CCCCC2,train,8,0,1,474848
pos,POS-C012963,CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O,train,10,0,1,472224
pos,POS-C012964,CN1C(=O)NC(c2ccc(O)cc2)C2=C1CN(CCN1CCCCC1)C2=O,train,8,0,1,296972
pos,POS-C012965,CN1C(=O)NC(c2cccc(C(F)(F)F)c2)C2=C1CCCC2=O,train,13,0,2,123064
pos,POS-C012968,CN1C(=O)NC2(CCN(C(=O)c3ccc4c(c3)ncn4C)C2)C1=O,train,5,0,1,131941
pos,POS-C012970,CN1C(=O)NC2(CCN(CC(=O)N3CCc4ccccc43)CC2)C1=O,train,4,0,1,225938
pos,POS-C012971,CN1C(=O)NC2(CCN(CC(=O)Nc3ccccc3C(F)(F)F)CC2)C1=O,train,7,0,1,174577
pos,POS-C012972,CN1C(=O)NC2CC1(C)Oc1ccc(Cl)cc12,train,5,0,1,25009
pos,POS-C012976,CN1C(=O)[C@@H](NC(=O)c2cc(Cc3ccccc3)on2)COc2ccccc21,train,8,0,1,307308
pos,POS-C012978,CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21,train,8,0,1,280615
pos,POS-C012979,CN1C(=O)[C@@H](O)[C@H](c2ccccc2)[C@@H]1[C@@H](O)c1ccccc1,train,5,0,1,215474
pos,POS-C012982,CN1C(=O)[C@]2(Cc3cn([C@@]45C[C@@]67SS[C@@](CO)(C(=O)N6[C@H]4Nc4ccccc45)N(C)C7=O)c4ccccc34)SS[C@@]1(CO)C(=O)N2C,train,5,0,1,408622
pos,POS-C012984,CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12,train,6,0,1,401887
pos,POS-C012985,CN1C(=O)c2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2CC1(C)C(=O)NC1CCCCCC1,train,6,0,1,381867
pos,POS-C012986,CN1C(=O)c2cc(NC(=O)c3ccco3)ccc2Oc2ccccc21,train,8,0,1,239509
pos,POS-C012987,CN1C(=O)c2cc(S(=O)(=O)NC3CCCCCC3)ccc2Oc2cccnc21,train,8,0,1,290010
pos,POS-C012988,CN1C(=O)c2cc(S(=O)(=O)Nc3ccc4c(c3)OCCO4)ccc2Oc2cccnc21,train,8,0,1,304387
pos,POS-C012989,CN1C(=O)c2ccc(C(=O)N3CCC(N(C)c4ccccc4)CC3)cc2C1=O,train,8,0,1,336102
pos,POS-C012991,CN1C(=O)c2cccc3c(S(=O)(=O)N(C)c4ccccc4C(=O)O)ccc1c23,train,5,0,1,275602
pos,POS-C012992,CN1C(=O)c2cccc3c(S(=O)(=O)N4CCCCCC4)ccc1c23,train,5,0,1,217723
pos,POS-C012993,CN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)ccc1c23,train,5,0,1,348679
pos,POS-C012994,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(-c5ccccc5)[nH]n4)ccc1c23,train,5,0,1,303800
pos,POS-C012995,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(Oc5ccncc5)cc4)ccc1c23,train,8,0,1,491534
pos,POS-C012998,CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)[C@@]12O[C@H]2c1ccccc1,train,8,0,1,361666
pos,POS-C012999,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2,train,5,0,1,497375
pos,POS-C013000,CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccccc1,train,5,0,1,391401
pos,POS-C013001,CN1C(=O)c2ccccc2N(C)c2nc(Nc3cnn(C4CCNCC4)c3)ncc21,train,21,0,1,318953
pos,POS-C013002,CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21,train,10,0,1,467443
pos,POS-C013003,CN1C(=O)c2ccccc2NC(=O)C1Cc1ccccc1,train,8,0,1,164472
pos,POS-C013005,CN1C(=O)c2ccccc2Oc2ccc(C(=O)N3CCOCC3)cc21,train,5,0,1,246602
pos,POS-C013007,CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21,train,5,0,1,522875
pos,POS-C013008,CN1C(=S)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21,train,8,0,1,116868
pos,POS-C013009,CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,train,16,0,1,512535
pos,POS-C013012,CN1C(CC(=O)c2ccccc2)CC(O)C1CC(=O)c1ccccc1,train,8,0,1,316570
pos,POS-C013013,CN1C(N)=N[C@](C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O,train,8,0,1,166473
pos,POS-C013014,CN1C/C=C/CCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1,train,8,0,1,353652
pos,POS-C013015,CN1C2=C3N=c4ccccc4=C3CCN2C(=O)c2ccccc21,train,6,0,1,240196
pos,POS-C013018,CN1C2CCC1CC(=O)C2,train,8,0,1,435942
pos,POS-C013019,CN1C2CCC1CC(O)C2,train,6,0,1,501892
pos,POS-C013020,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,train,16,0,1,191763
pos,POS-C013021,CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2,train,8,0,1,320900
pos,POS-C013024,CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,train,13,0,1,476128
pos,POS-C013025,CN1CC(=O)N(CC(=O)N2CCCC2c2ccc(F)cc2)C1=O,train,5,0,1,517625
pos,POS-C013026,CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O,train,10,0,1,330574
pos,POS-C013027,CN1CC(C(=O)N2CCC(COc3cc(C4CCC4)ncn3)CC2)CC1=O,train,5,0,1,299322
pos,POS-C013028,CN1CC(C(=O)N2CCC(COc3ccc(C4CC4)nn3)C2)CC1=O,train,8,0,1,231854
pos,POS-C013031,CN1CC(C(=O)N2CCCN(c3ccc4nnc(-c5cccc(F)c5)n4n3)CC2)CC1=O,train,7,0,1,337303
pos,POS-C013032,CN1CC(C(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)CC1=O,train,8,0,1,286634
pos,POS-C013034,CN1CC(C(=O)NC2CCC(Oc3ncccn3)CC2)CC1=O,train,5,0,1,149424
pos,POS-C013035,CN1CC(C(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)CC1=O,train,8,0,1,197168
pos,POS-C013036,CN1CC(C(=O)O)C(c2ccccc2)C1,train,8,0,1,28110
pos,POS-C013037,CN1CC(C(=O)O)Cc2ccccc21,train,8,0,1,14681
pos,POS-C013038,CN1CC(C(=O)O)c2ccccc2C1=O,train,8,0,1,12062
pos,POS-C013039,CN1CC(C)(C(=O)O)CCC1=O,train,8,0,1,501742
pos,POS-C013040,CN1CC(CC(=O)O)C1,train,5,0,1,500781
pos,POS-C013041,CN1CC(CC(=O)O)c2ccccc21,train,8,0,1,14778
pos,POS-C013042,CN1CC(CCNC(=O)Nc2cnn(-c3ccncc3)c2)CC1=O,train,5,0,1,144361
pos,POS-C013044,CN1CC(CN2CCCC(COc3ncccn3)C2)CC1=O,train,8,0,1,152808
pos,POS-C013045,CN1CC(O)=C(c2ccccc2Oc2ccc(Cl)cc2)C1=O,train,8,0,1,159033
pos,POS-C013046,CN1CC(c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@]12C(=O)Nc1ccccc12,train,8,0,1,550147
pos,POS-C013047,CN1CC(c2ccnc(N)n2)C2(C1)CN(C(=O)C(C)(C)CN1CCOCC1)C2,train,8,0,1,541044
pos,POS-C013048,CN1CC(c2ccnc(N3CCCC3)n2)C2(C1)CN(C(=O)c1nccs1)C2,train,8,0,1,266073
pos,POS-C013049,CN1CC(c2nc(-c3cccc(OCc4cccnc4)c3)no2)NCC1=O,train,8,0,1,250340
pos,POS-C013050,CN1CC(c2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)CC1=O,train,8,0,1,242469
pos,POS-C013051,CN1CC2(CC3CCC(C2)N3C(=O)C(C)(C)Oc2ccc(Cl)cc2)OCC1=O,train,8,0,1,322619
pos,POS-C013052,CN1CC2(CC3CCC(C2)N3CC(=O)N2CCN(c3ccccc3)CC2)OCC1=O,train,8,0,1,493329
pos,POS-C013054,CN1CC2(CC3CCC(C2)N3Cc2cn3ccccc3n2)OCC1=O,train,7,0,1,265477
pos,POS-C013055,CN1CC2(CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)OCC1=O,train,5,0,1,111267
pos,POS-C013056,CN1CC2(CC3CCC(C2)N3c2ccnc(C3CC3)n2)OCC1=O,train,7,0,1,476567
pos,POS-C013058,CN1CC2(CC3CCC(C2)N3c2ncc(Cl)cn2)OCC1=O,train,8,0,1,102116
pos,POS-C013059,CN1CC2(CC3CCC(C2)N3c2nccc(C(F)(F)F)n2)OCC1=O,train,8,0,1,137398
pos,POS-C013062,CN1CC=C(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3CC(F)(F)F)CC1,train,8,0,1,174504
pos,POS-C013063,CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,train,32,0,1,310850
pos,POS-C013064,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,train,16,0,1,251138
pos,POS-C013065,CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,train,16,0,1,286705
pos,POS-C013066,CN1CCC(=C2c3ccccc3CCc3sccc32)CC1,train,16,0,1,257855
pos,POS-C013069,CN1CCC(=O)Nc2cc(C(=O)O)ccc21,train,5,0,1,13302
pos,POS-C013071,CN1CCC(C(=O)N2CCC(Cc3cccnc3)CC2)CC1=O,train,8,0,1,232903
pos,POS-C013072,CN1CCC(C(=O)N2CCCC(c3nc4ccc(F)cc4o3)C2)CC1,train,8,0,1,263783
pos,POS-C013073,CN1CCC(C(=O)NCC2CCC3(CC2)CC3)C(c2ccnn2C)C1,train,8,0,1,485191
pos,POS-C013074,CN1CCC(C(=O)NCCN2CCOCC2(C)C)CC1=O,train,8,0,1,115043
pos,POS-C013075,CN1CCC(C(O)c2ccccc2Sc2ccccc2F)CC1,train,5,0,1,258692
pos,POS-C013076,CN1CCC(C2CCN(C(=O)NCc3nc(-c4ccc(F)cc4)n[nH]3)C2)CC1,train,5,0,1,297755
pos,POS-C013078,CN1CCC(CCNC(=O)c2ccc3c(c2)NC(=O)CNC3=O)CC1,train,8,0,1,231643
pos,POS-C013079,CN1CCC(CN(C)c2nc(-c3cccnc3)nc3ccccc23)C1,train,8,0,1,290060
pos,POS-C013080,CN1CCC(CNC(=O)CNC(=O)c2ccc3ccccc3c2)CC1,train,8,0,1,294818
pos,POS-C013081,CN1CCC(CNC(=O)c2cc(=O)[nH]cn2)C1=O,train,5,0,1,16029
pos,POS-C013082,CN1CCC(CNC(=O)c2ccccc2SCc2cn3ccccc3n2)CC1,train,8,0,1,341301
pos,POS-C013083,CN1CCC(CNS(=O)(=O)Cc2ccccc2Cl)CC1,train,8,0,1,76420
pos,POS-C013084,CN1CCC(CNS(=O)(=O)c2cccc3ccccc23)CC1,train,8,0,1,186583
pos,POS-C013085,CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1,train,5,0,1,286415
pos,POS-C013086,CN1CCC(COc2cnc(-c3cccc(CO)c3)nc2)CC1,train,13,0,1,227501
pos,POS-C013087,CN1CCC(Cc2ccccc2)(C(=O)O)C1=O,train,8,0,1,44251
pos,POS-C013088,CN1CCC(Cn2nc(I)c3c(N)ncnc32)CC1,train,13,0,1,30251
pos,POS-C013089,CN1CCC(N(C)C(=O)C(C)(N)c2ccccc2)CC1,train,5,0,1,153440
pos,POS-C013091,CN1CCC(N(Cc2ccco2)C(=O)c2cccc(-n3cccn3)n2)CC1,train,8,0,1,290471
pos,POS-C013095,CN1CCC(N2CCC(NC(=O)Cc3coc(-c4ccc(Cl)cc4)n3)CC2)C1=O,train,8,0,1,319462
pos,POS-C013098,CN1CCC(N2CCC(NC(=O)c3nccc4ccccc34)CC2)C1=O,train,8,0,1,293111
pos,POS-C013099,CN1CCC(N2CCC(NS(=O)(=O)C3CC3)CC2)C1=O,train,13,0,1,53308
pos,POS-C013101,CN1CCC(N2CCN(C(=O)c3ccc(-c4cccs4)nc3)CC2)CC1,train,8,0,1,297128
pos,POS-C013103,CN1CCC(N2CCN(S(=O)(=O)c3cc4n(c3)CCCNC4=O)CC2)CC1,train,8,0,1,237508
pos,POS-C013104,CN1CCC(NC(=O)C2CCN(c3nc4ccc(-c5ccccc5)nc4s3)CC2)CC1,train,5,0,1,369790
pos,POS-C013105,CN1CCC(NC(=O)Nc2cnn(-c3ccccc3Br)c2)C1=O,train,5,0,1,513232
pos,POS-C013106,CN1CCC(NC(=O)c2ccnc(OC3CCOCC3)c2)CC1,train,8,0,1,194572
pos,POS-C013107,CN1CCC(NC(=O)c2ncccc2Br)CC1,train,8,0,1,28752
pos,POS-C013109,CN1CCC(Nc2ccccc2C(=O)O)CC1,train,8,0,1,48773
pos,POS-C013110,CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,train,5,0,1,494910
pos,POS-C013112,CN1CCC(O)(CNCc2cc3cnccc3o2)C1,train,5,0,1,73420
pos,POS-C013113,CN1CCC(O)(c2ccsc2C(=O)c2sccc2C2(O)CCN(C)CC2)CC1,train,5,0,1,543721
pos,POS-C013114,CN1CCC(OC(=O)C2c3ccccc3Oc3ccccc32)CC1,train,8,0,1,285770
pos,POS-C013115,CN1CCC(OC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)CC1,train,5,0,1,122435
pos,POS-C013118,CN1CCC(Oc2ccc(CNS(=O)(=O)c3cn4c(n3)CCCC4)cc2)CC1,train,5,0,1,299345
pos,POS-C013119,CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1,train,8,0,1,312664
pos,POS-C013121,CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1,train,5,0,1,312659
pos,POS-C013122,CN1CCC(c2ccc3c(c2)CSc2sccc2C3=O)CC1,train,6,0,1,529908
pos,POS-C013123,CN1CCC(c2ccccc2)CC1C(=O)O,train,8,0,1,452227
pos,POS-C013125,CN1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(S(C)(=O)=O)nc4ccccc43)n2)CC1,train,8,0,1,409366
pos,POS-C013126,CN1CCC(c2nc(-c3cccc(C(F)(F)F)c3)no2)C1,train,8,0,1,60823
pos,POS-C013127,CN1CCC(c2nnc3sc(-c4ccc5ccccc5c4)nn23)CC1,train,5,0,1,250440
pos,POS-C013128,CN1CCC(c2nnc3sc(-c4ccncc4)nn23)CC1,train,8,0,1,67622
pos,POS-C013130,CN1CCC2(CCCN2C(=O)c2cc(F)cc3[nH]cnc23)CC1,train,8,0,1,182686
pos,POS-C013131,CN1CCC2=C(C1)c1ccccc1Cc1ccccc12,train,26,0,1,248966
pos,POS-C013132,CN1CCC2CN(S(=O)(=O)C3=Cc4ccccc4CC3)CC2C1,train,7,0,1,531375
pos,POS-C013136,CN1CCCC(C(=O)N2CCC(Oc3ccc(N(C)C)nn3)C2)C1,train,5,0,1,471717
pos,POS-C013138,CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,train,8,0,1,259565
pos,POS-C013139,CN1CCCC(N2CCN(C(=O)NCc3ccccc3)CC2)C1,train,8,0,1,236890
pos,POS-C013143,CN1CCCC(c2nc(-c3ccsn3)no2)C1=O,train,8,0,1,13648
pos,POS-C013144,CN1CCCC(c2nnc3sc(Cc4ccccc4)nn23)C1,train,8,0,1,140495
pos,POS-C013145,CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,train,13,0,1,337062
pos,POS-C013146,CN1CCCC1=NC(=Nc1ccccc1)N1CCN(C(N=C2CCCN2C)=Nc2ccccc2)CC1,train,5,0,1,400235
pos,POS-C013148,CN1CCCC1C(=O)N1CCN(C(=O)c2ccoc2C(F)(F)F)CC1,train,8,0,1,141680
pos,POS-C013149,CN1CCCC1C(=O)Nc1ccc(-c2nc3ccccc3[nH]2)cc1,train,8,0,1,253534
pos,POS-C013150,CN1CCCC1C1CCCN1C(=O)CC(O)c1ccc(Cl)cc1,train,8,0,1,232629
pos,POS-C013151,CN1CCCC1CCC(=O)O,train,8,0,1,502043
pos,POS-C013152,CN1CCCC1CCSc1ccc(O)cc1,train,8,0,1,50829
pos,POS-C013153,CN1CCCC1CNC(=O)NC1CCN(c2ccc(F)cc2F)C1,train,8,0,1,192214
pos,POS-C013154,CN1CCCC1CNC(=O)NCc1cccc2cccnc12,train,8,0,1,187543
pos,POS-C013155,CN1CCCC1CNc1nccc(C(F)(F)F)n1,train,8,0,1,16215
pos,POS-C013156,CN1CCCC1c1cc(C(=O)NCCc2ccc(Cl)cc2)n[nH]1,train,8,0,1,182196
pos,POS-C013158,CN1CCCC2(CCN(CC(=O)Nc3ccc4c(c3)CCC4)C2)C1,train,8,0,1,299962
pos,POS-C013159,CN1CCCC2(CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)C2)C1,train,8,0,1,233301
pos,POS-C013160,CN1CCCC2CN(C(=O)c3cccc(C#N)c3)CCC21,train,8,0,1,182776
pos,POS-C013162,CN1CCCCC1CN1CCN(S(=O)(=O)c2cc(F)cc(C(=O)O)c2)CC1,train,7,0,1,234683
pos,POS-C013164,CN1CCCC[C@@H]1C(=O)O,train,8,0,1,501297
pos,POS-C013166,CN1CCCN(C(=O)CN2CCN(c3ccccn3)CC2)c2ccc(F)cc21,train,8,0,1,543052
pos,POS-C013167,CN1CCCN(C(=O)c2cccc(-c3ccc(/C=C4/C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1,train,16,0,1,383976
pos,POS-C013168,CN1CCCN(C(=O)c2cn(-c3cccc(Cl)c3)nn2)CC1,train,8,0,1,98540
pos,POS-C013169,CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1,train,8,0,1,321357
pos,POS-C013172,CN1CCC[C@H]1C(=O)O,train,4,0,1,500876
pos,POS-C013175,CN1CCCc2cc(CC(=O)O)ccc21,train,8,0,1,28182
pos,POS-C013178,CN1CCCn2c1cc(OCc1cc(F)c(Oc3ccc(C(F)(F)F)nc3)c(F)c1)nc2=O,train,8,0,1,304132
pos,POS-C013180,CN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CC1,train,8,0,1,27858
pos,POS-C013181,CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1,train,4,0,1,398844
pos,POS-C013183,CN1CCN(C(=O)C2CCCCN2C(=O)c2ccco2)Cc2ccccc21,train,8,0,1,542802
pos,POS-C013184,CN1CCN(C(=O)C2CCCN2C(=O)[C@H]2C[C@@H]2c2ccncc2)CC1,train,8,0,1,268974
pos,POS-C013186,CN1CCN(C(=O)C2CCN(C(=O)c3cc4occc4n3Cc3ccc(Cl)cc3)CC2)CC1,train,5,0,1,379374
pos,POS-C013187,CN1CCN(C(=O)C2c3ccccc3C=Cc3ccccc32)CC1,train,8,0,1,312962
pos,POS-C013188,CN1CCN(C(=O)C2c3cnn(C)c3CCN2S(C)(=O)=O)CC1,train,8,0,1,78883
pos,POS-C013189,CN1CCN(C(=O)CC2(C(=O)O)CCCC2)CC1,train,10,0,1,52730
pos,POS-C013190,CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,train,13,0,1,519962
pos,POS-C013191,CN1CCN(C(=O)CC2Oc3ccccc3NC2=O)C(c2ccccc2)C1,train,8,0,1,315696
pos,POS-C013192,CN1CCN(C(=O)CCCN2C(=O)CNC2=O)CC1,train,8,0,1,32666
pos,POS-C013195,CN1CCN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)CC1,train,8,0,1,112513
pos,POS-C013196,CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1,train,7,0,1,548113
pos,POS-C013197,CN1CCN(C(=O)Cc2[nH]ncc2C(=O)N2CCN(C)CC2)CC1,train,5,0,1,154393
pos,POS-C013198,CN1CCN(C(=O)Cc2cccc3ncccc23)CC1,train,8,0,1,137714
pos,POS-C013199,CN1CCN(C(=O)Cc2cccn2-c2cccc(Cl)c2)CC1,train,5,0,1,468972
pos,POS-C013200,CN1CCN(C(=O)N2CCC(c3ccc4cccnc4n3)CC2)CC1,train,8,0,1,267579
pos,POS-C013201,CN1CCN(C(=O)N2CCCCC(c3ccccc3)C2)CC1,train,5,0,1,531943
pos,POS-C013204,CN1CCN(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)CC1,train,8,0,1,197327
pos,POS-C013205,CN1CCN(C(=O)Nc2ccc3c(c2)N(C)S(=O)(=O)N3C)CC1,train,5,0,1,77384
pos,POS-C013206,CN1CCN(C(=O)Nc2cnn(C(C)(C)C)c2)Cc2ccccc21,train,8,0,1,233564
pos,POS-C013207,CN1CCN(C(=O)[C@@H]2[C@@H](C(=O)O)C2(C)C)CC1,train,5,0,1,506345
pos,POS-C013210,CN1CCN(C(=O)c2cc(=O)c3ccccc3o2)C2(CCCC2)C1,train,8,0,1,259078
pos,POS-C013211,CN1CCN(C(=O)c2cc(Cl)c3ccccc3n2)CC1,train,8,0,1,91994
pos,POS-C013212,CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,train,8,0,1,65233
pos,POS-C013213,CN1CCN(C(=O)c2cc3cc(Oc4ccccc4)ccc3[nH]2)CC1,train,8,0,1,284923
pos,POS-C013214,CN1CCN(C(=O)c2ccc(-n3nc(-c4ccc(C(=O)O)cc4)cc3-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)CC1,train,3,0,1,415980
pos,POS-C013215,CN1CCN(C(=O)c2ccc(CNC(=O)N3CCCC3)cc2)CC1,train,8,0,1,235178
pos,POS-C013216,CN1CCN(C(=O)c2ccc(CNC(N)=O)cc2)Cc2ccccc21,train,5,0,1,259967
pos,POS-C013217,CN1CCN(C(=O)c2cccc(OCC3CCCO3)c2)CC1=O,train,5,0,1,187079
pos,POS-C013220,CN1CCN(C(=O)c2ccccc2NC(=O)NC2CCCCC2)CC1,train,8,0,1,536749
pos,POS-C013222,CN1CCN(C(=O)c2cccnc2-c2nc3ccccc3s2)CC1,train,5,0,1,211885
pos,POS-C013223,CN1CCN(C(=O)c2cccnc2Sc2ccccc2)CC1,train,16,0,2,176575
pos,POS-C013224,CN1CCN(C(=O)c2cncc(-n3ccnn3)c2)C2(CCCCC2)C1,train,8,0,1,232272
pos,POS-C013225,CN1CCN(C(=O)c2n[nH]c3ccc(Cl)cc23)CC1,train,5,0,1,42973
pos,POS-C013227,CN1CCN(C(=S)NC(=O)c2ccc(C(C)(C)C)cc2)CC1,train,8,0,1,194835
pos,POS-C013229,CN1CCN(C(=S)Nc2ccc(Br)cc2)CC1,train,5,0,1,28793
pos,POS-C013231,CN1CCN(C(C(=O)O)c2cccc(Cl)c2)CC1,train,5,0,1,508022
pos,POS-C013232,CN1CCN(C(C(=O)O)c2ccccc2)CC1,train,8,0,1,48757
pos,POS-C013233,CN1CCN(C(CNC(=O)CC(C)(C)C)c2ccc(F)cc2)CC1,train,8,0,1,272258
pos,POS-C013234,CN1CCN(C(CNC(=O)COc2ccc3ccccc3c2)c2ccc(F)cc2)CC1,train,8,0,1,378728
pos,POS-C013235,CN1CCN(C(CNC(=O)c2cccc(C(F)(F)F)c2)c2cccn2C)CC1,train,5,0,1,484225
pos,POS-C013238,CN1CCN(C(c2cccc(Cl)c2)c2ccccc2Cl)CC1,train,8,0,1,215942
pos,POS-C013239,CN1CCN(C)C(CNC(=O)N2CCC(O)(C(F)(F)F)CC2)C1,train,8,0,1,79533
pos,POS-C013240,CN1CCN(C)C(CNC(=O)c2c(O)cc(Cl)cc2Cl)C1,train,8,0,1,510639
pos,POS-C013241,CN1CCN(C)C(CNS(=O)(=O)c2ccccc2)C1,train,8,0,1,51982
pos,POS-C013243,CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,train,13,0,1,212587
pos,POS-C013244,CN1CCN(C2=Nc3ccccc3Nc3ccccc32)CC1,train,8,0,1,218274
pos,POS-C013245,CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1,train,29,0,2,528948
pos,POS-C013246,CN1CCN(C2CC(=O)N(c3cccc4ccccc34)C2=O)CC1,train,5,0,1,256140
pos,POS-C013247,CN1CCN(C2CCC(NC(=O)C3CCC(c4ccccc4)CC3)CC2)CC1,train,8,0,1,372548
pos,POS-C013248,CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1,train,5,0,1,403233
pos,POS-C013249,CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1,train,4,0,1,412629
pos,POS-C013252,CN1CCN(CC#CCOC2CCN(C(=O)C3CC3)CC2)CC1,train,7,0,1,237309
pos,POS-C013253,CN1CCN(CC#CCOC2CCN(C(=O)C3CCCc4ccccc43)CC2)CC1,train,7,0,1,382150
pos,POS-C013254,CN1CCN(CC#CCOC2CCN(C(=O)c3c(F)cccc3Cl)CC2)CC1,train,8,0,1,322598
pos,POS-C013256,CN1CCN(CC#CCOC2CCN(C(=O)c3cnc4ccccc4n3)CC2)CC1,train,6,0,1,358974
pos,POS-C013257,CN1CCN(CC#CCOC2CCN(C(=O)c3noc4c3CCCC4)CC2)CC1,train,8,0,1,346127
pos,POS-C013259,CN1CCN(CC#CCOC2CCN(Cc3ccc(C#N)cc3F)CC2)CC1,train,8,0,1,344160
pos,POS-C013260,CN1CCN(CC#CCOC2CCN(Cc3ccc4c(c3)CCO4)CC2)CC1,train,8,0,1,360573
pos,POS-C013261,CN1CCN(CC#CCOC2CCN(Cc3csc4ccccc34)CC2)CC1,train,8,0,1,493292
pos,POS-C013262,CN1CCN(CC#CCOC2CCN(Cc3nnc(C(F)(F)F)o3)CC2)CC1,train,8,0,1,234613
pos,POS-C013263,CN1CCN(CC#CCOC2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)CC1,train,7,0,1,491200
pos,POS-C013265,CN1CCN(CC#CCOC2CCN(c3nc(C4CC4)ns3)CC2)CC1,train,8,0,1,481091
pos,POS-C013268,CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1,train,8,0,1,526279
pos,POS-C013269,CN1CCN(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1,train,8,0,1,51635
pos,POS-C013271,CN1CCN(CC(C#N)Cc2cc(-c3ccccc3Cl)on2)CC1,train,16,0,2,220168
pos,POS-C013272,CN1CCN(CC/C=C2/c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,train,16,0,1,358716
pos,POS-C013273,CN1CCN(CC2c3ccccc3C=Cc3ccccc32)CC1,train,16,0,1,317332
pos,POS-C013274,CN1CCN(CCCC(=O)c2ccc(C3CCCC3)cc2)CC1,train,8,0,1,300767
pos,POS-C013275,CN1CCN(CCCNc2ncc(Cl)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1,train,5,0,1,369281
pos,POS-C013278,CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,train,5,0,1,394427
pos,POS-C013280,CN1CCN(Cc2c3c(c(CN4CCN(C)CC4)c4c2CCC4)CCC3)CC1,train,5,0,1,372635
pos,POS-C013281,CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1,train,8,0,1,392039
pos,POS-C013282,CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1,train,8,0,1,48543
pos,POS-C013285,CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1,train,5,0,1,367019
pos,POS-C013287,CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1,train,5,0,1,370000
pos,POS-C013289,CN1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(N)=O)CC1,train,5,0,1,113114
pos,POS-C013292,CN1CCN(S(=O)(=O)C2CC2)C(c2ccccc2)C1,train,8,0,1,75267
pos,POS-C013293,CN1CCN(S(=O)(=O)Cc2noc3ccccc23)CC1,train,8,0,1,47079
pos,POS-C013294,CN1CCN(S(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,train,8,0,1,511726
pos,POS-C013295,CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1,train,5,0,1,316297
pos,POS-C013298,CN1CCN(S(=O)(=O)c2ccccc2OC(F)F)C(c2ccccc2)C1,train,5,0,1,216413
pos,POS-C013299,CN1CCN(S(=O)(=O)c2cccnc2N2CCN(CCO)CC2)CC1,train,5,0,1,154724
pos,POS-C013300,CN1CCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)CC1,train,5,0,1,3073
pos,POS-C013301,CN1CCN(c2c(Cl)cccc2NC(=O)c2cccs2)CC1,train,8,0,1,133436
pos,POS-C013302,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,train,5,0,1,175034
pos,POS-C013304,CN1CCN(c2cc(-c3ccccc3)nc(N)n2)CC1,train,5,0,1,103611
pos,POS-C013306,CN1CCN(c2cc(C(=O)Nc3cn[nH]c3)ccn2)CC1,train,8,0,1,72529
pos,POS-C013307,CN1CCN(c2cc(C(=O)O)ccn2)CC1,train,5,0,1,448212
pos,POS-C013308,CN1CCN(c2cc(N3CCC4(CNC(=O)C4)C3)ncn2)CC1=O,train,5,0,1,149739
pos,POS-C013310,CN1CCN(c2cc(NC(=O)Cc3ccc(Cl)cc3)ncn2)CC1,train,8,0,1,178702
pos,POS-C013312,CN1CCN(c2cc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)ncn2)CC1,train,8,0,1,174661
pos,POS-C013313,CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,train,8,0,1,306586
pos,POS-C013314,CN1CCN(c2cc3c(nn2)N2CCN3c3ccccc32)CC1,train,5,0,1,181512
pos,POS-C013315,CN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1,train,16,0,1,139858
pos,POS-C013316,CN1CCN(c2cc3ccccc3c(=O)c3ccccc23)CC1,train,8,0,1,282178
pos,POS-C013317,CN1CCN(c2ccc(-c3ccc(NC(=O)c4cccc5ccccc45)cc3)nn2)CC1,train,8,0,1,384644
pos,POS-C013321,CN1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1,train,7,0,1,332519
pos,POS-C013322,CN1CCN(c2ccc(-c3noc(CC4CC4)n3)cn2)CC1,train,8,0,1,146267
pos,POS-C013323,CN1CCN(c2ccc(-n3cc(-c4ccncc4OCC4CCNCC4)cn3)cc2)CC1,train,5,0,1,381211
pos,POS-C013324,CN1CCN(c2ccc(/C=C(\C#N)c3ccccc3Br)cc2)CC1,train,5,0,1,281092
pos,POS-C013325,CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)[nH]n3)cc2)CC1,train,8,0,1,392521
pos,POS-C013326,CN1CCN(c2ccc(C(=O)Nc3ccc([C@@H]4C[C@H]4N)cc3)cc2)CC1,train,5,0,1,543143
pos,POS-C013327,CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1,train,13,0,1,408975
pos,POS-C013328,CN1CCN(c2ccc(C(=O)O)nn2)CC1,train,8,0,1,503063
pos,POS-C013330,CN1CCN(c2ccc(CNC(=O)NC3c4ccccc4CC3O)cn2)CC1,train,8,0,1,543572
pos,POS-C013333,CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1,train,8,0,1,365626
pos,POS-C013334,CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1,train,5,0,1,414917
pos,POS-C013335,CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1,train,11,0,1,549656
pos,POS-C013337,CN1CCN(c2ccc(S(C)(=O)=O)cc2)CC1,train,16,0,1,31268
pos,POS-C013338,CN1CCN(c2ccc3nc(-c4c(N)c5c(F)cccc5[nH]c4=O)[nH]c3c2)CC1,train,16,0,1,310768
pos,POS-C013341,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(I)cc6)[nH]c5c4)[nH]c3c2)CC1,train,4,0,1,375022
pos,POS-C013342,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)c(I)c6)[nH]c5c4)[nH]c3c2)CC1,train,4,0,1,494838
pos,POS-C013343,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(O)cc6)[nH]c5c4)[nH]c3c2)CC1,train,5,0,1,376021
pos,POS-C013344,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(S(N)(=O)=O)cc6)[nH]c5c4)[nH]c3c2)CC1,train,5,0,1,376912
pos,POS-C013345,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(O)c6)[nH]c5c4)[nH]c3c2)CC1,train,5,0,1,376016
pos,POS-C013346,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)NCCCN=[N+]=[N-])c6)[nH]c5c4)[nH]c3c2)CC1,train,4,0,1,410622
pos,POS-C013347,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cccc(OCCCC(=O)O)c6)[nH]c5c4)[nH]c3c2)CC1,train,4,0,1,402518
pos,POS-C013348,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccccc6I)[nH]c5c4)[nH]c3c2)CC1,train,4,0,1,375018
pos,POS-C013350,CN1CCN(c2cccc(C(=O)O)n2)CC1=O,train,8,0,1,14474
pos,POS-C013352,CN1CCN(c2cccc3[nH]c(=O)oc23)CC1,train,8,0,1,27655
pos,POS-C013353,CN1CCN(c2ccccc2NC(=O)C2CCCN(c3ncnc4c3nc3n4CCCCC3)C2)CC1,train,8,0,1,395948
pos,POS-C013354,CN1CCN(c2ccccc2NC(=O)c2cccs2)CC1,train,8,0,1,139741
pos,POS-C013355,CN1CCN(c2ccnc(NC(=O)[C@H]3C[C@@H]3C3CCOCC3)c2)CC1,train,8,0,1,536714
pos,POS-C013356,CN1CCN(c2cnc(C(=O)O)cn2)CC1,train,5,0,1,503071
pos,POS-C013357,CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1,train,8,0,1,495115
pos,POS-C013358,CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1,train,6,0,1,370447
pos,POS-C013359,CN1CCN(c2nc(C(=O)O)cc(-c3ccccc3)n2)CC1,train,8,0,1,462782
pos,POS-C013363,CN1CCN(c2nc(Nc3ccc4c(c3)OCO4)c3cnn(-c4ccccc4)c3n2)CC1,train,8,0,1,352923
pos,POS-C013364,CN1CCN(c2nc(Nc3ccccc3)c3cnn(-c4ccccc4)c3n2)CC1,train,8,0,1,336776
pos,POS-C013367,CN1CCN(c2nc3ccccc3nc2N2CCOCC2)CC1,train,8,0,1,190874
pos,POS-C013369,CN1CCN(c2ncc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cn2)CC1,train,8,0,1,170062
pos,POS-C013370,CN1CCN(c2ncc(NC(=O)c3ccc(C(F)(F)F)cc3)cn2)CC1,train,8,0,1,467828
pos,POS-C013371,CN1CCN(c2ncc(Sc3cccc(NC(=O)CN)c3)c(OCc3ccccc3)n2)CC1,train,5,0,1,369049
pos,POS-C013374,CN1CCN(c2ncccc2CNC(=O)C2CC2)CC1,train,8,0,1,110875
pos,POS-C013375,CN1CCN(c2ncnc3c2c(Br)cn3C2CC2)CC1,train,8,0,1,70641
pos,POS-C013376,CN1CCN(c2ncnc3sc4c(c23)CCCCC4)CC1,train,8,0,1,520640
pos,POS-C013377,CN1CCN(c2ncnc3scc(-c4ccccc4Cl)c23)CC1,train,8,0,1,523009
pos,POS-C013378,CN1CCN(c2ncncc2-c2nc(-c3ccccc3)no2)CC1,train,8,0,1,173259
pos,POS-C013379,CN1CCN(c2nnc(-c3ccccc3)c(-c3ccccc3)n2)CC1,train,8,0,1,285148
pos,POS-C013381,CN1CCN2c3ccccc3Cc3ccccc3C2C1,train,16,0,1,530210
pos,POS-C013383,CN1CCNC(=O)C12CCNCC2,train,5,0,1,443250
pos,POS-C013384,CN1CCOC(C(=O)N2CCCN(c3ccc(Cl)c(Cl)c3)CC2)C1,train,8,0,1,189300
pos,POS-C013386,CN1CCOC(CNC(=O)NCCc2cc(Cl)cc(Cl)c2)C1,train,5,0,1,107649
pos,POS-C013387,CN1CCOC(CNC(=O)c2ccccc2N2CCCCC2)C1,train,8,0,1,235751
pos,POS-C013388,CN1CCOC(c2ccccc2)c2ccccc2C1,train,8,0,1,524204
pos,POS-C013389,CN1CCOC(c2nc(Cc3ccc4c(c3)CCC4)no2)C1,train,8,0,1,183135
pos,POS-C013390,CN1CCOC2CCN(C(=O)c3csc(NC4CC4)n3)CC21,train,8,0,1,111049
pos,POS-C013392,CN1CCOc2c(C(=O)O)cccc21,train,8,0,1,2006
pos,POS-C013393,CN1CCOc2c(Cl)nnc(Cl)c21,train,8,0,1,433117
pos,POS-C013395,CN1CCOc2ccc(NC(=O)CCC3CCCC3)cc2C1=O,train,8,0,1,230849
pos,POS-C013396,CN1CCOc2ccc(NC(=O)Cc3cccs3)cc2C1=O,train,8,0,1,127401
pos,POS-C013398,CN1CCOc2ccc(NS(=O)(=O)C3CCCCC3)cc2C1=O,train,8,0,1,464073
pos,POS-C013399,CN1CCS(=O)(=O)CC1CC(=O)O,train,8,0,1,558158
pos,POS-C013401,CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@@H]1CO,train,8,0,1,329880
pos,POS-C013403,CN1CC[C@@H](c2ccc(F)cc2)[C@H](COc2ccc3c(c2)OCO3)C1,train,8,0,1,286679
pos,POS-C013404,CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)[C@@H]12,train,8,0,1,289488
pos,POS-C013405,CN1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c(O)ccc(c23)C1,train,5,0,1,140685
pos,POS-C013407,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1,train,5,0,1,307925
pos,POS-C013408,CN1CC[C@]23C(=O)C[C@H]4C(=CCO[C@H]5CC(=O)N(c6c(O)cccc62)[C@H]3[C@H]54)C1,train,6,0,1,337691
pos,POS-C013409,CN1CCc2c(c3ccccc3n2Cc2ccc(C(=O)NO)cc2)C1,train,13,0,1,284863
pos,POS-C013411,CN1CCc2c(sc(NC(=O)c3cc(-c4ccccc4)nc4ccccc34)c2C(N)=O)C1,train,8,0,1,550218
pos,POS-C013413,CN1CCc2c(sc3c2C(=O)NC(c2ccc4ccccc4c2)N3)C1,train,5,0,1,280488
pos,POS-C013416,CN1CCc2cc(C(=O)O)sc2C1,train,5,0,1,440470
pos,POS-C013417,CN1CCc2cc(CC(=O)O)ccc21,train,8,0,1,14642
pos,POS-C013418,CN1CCc2cc(Cl)c(O)cc2[C@@H](c2ccccc2)C1,train,8,0,1,170415
pos,POS-C013422,CN1CCc2cc3c(cc2[C@H]1[C@@H]1OC(=O)c2c1ccc1c2OCO1)OCO3,train,8,0,1,277011
pos,POS-C013425,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,34,0,1,370015
pos,POS-C013427,CN1CCc2nc(NC(=O)c3cccc(F)c3)sc2C1,train,5,0,1,509597
pos,POS-C013429,CN1CCc2nc(SCc3ccccc3)c(C#N)c(-c3cccs3)c2C1,train,5,0,1,307431
pos,POS-C013430,CN1CCc2nc3sc(C#N)c(N)c3c(-c3ccccc3)c2C1,train,5,0,1,204980
pos,POS-C013431,CN1CCc2nc3sc(C(=O)Nc4nncs4)c(N)c3cc2C1,train,10,0,2,62239
pos,POS-C013433,CN1CCn2nc(NC(=O)NCc3ccccc3C(F)(F)F)cc2C1,train,8,0,1,134083
pos,POS-C013436,CN1C[C@@H](NC(=O)c2ccc3c(c2)CCN3)[C@H](c2cncn2C)C1,train,5,0,1,229001
pos,POS-C013438,CN1C[C@@H](NC(=O)c2nc(C3CC3)no2)[C@H](c2cncn2C)C1,train,8,0,1,107269
pos,POS-C013439,CN1C[C@@H](Nc2cnn(C)c(=O)c2Br)C[C@@H](c2ccccc2)C1,train,5,0,1,525228
pos,POS-C013440,CN1C[C@@H]2C(CN(Cc3ccc(F)c(Cl)c3)C(=O)c3cn(C)cn3)[C@@H]2C1,train,8,0,1,257987
pos,POS-C013441,CN1C[C@@H]2CCCN(C(=O)NCc3cncn3C)[C@@H]2C1,train,5,0,1,78759
pos,POS-C013442,CN1C[C@@H]2CN(C(=O)NCc3cc(OCC(F)F)ccn3)C[C@@H]2C1,train,5,0,1,147882
pos,POS-C013444,CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,train,5,0,1,450484
pos,POS-C013445,CN1C[C@@H]2C[C@H]1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,train,16,0,1,251929
pos,POS-C013446,CN1C[C@@H]2[C@@H](CCCN2C(=O)c2cnn(C3CCC3)c2)C1=O,train,5,0,1,148915
pos,POS-C013448,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,16,0,1,554660
pos,POS-C013449,CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21,train,16,0,1,379452
pos,POS-C013450,CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@H]21,train,8,0,1,134436
pos,POS-C013452,CN1C[C@H](Nc2cnn(C)c(=O)c2Br)C[C@H](c2ccccc2)C1,train,5,0,1,525223
pos,POS-C013455,CN1Cc2c(N)cccc2C(c2ccccc2)C1,train,30,0,1,134391
pos,POS-C013456,CN1Cc2c(NC(=O)C3(C)COC3)cccc2C1=O,train,5,0,1,66536
pos,POS-C013457,CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4,train,8,0,1,537145
pos,POS-C013459,CN1Cc2c(ccc3c2OCO3)[C@@]2(C)[C@@H](O)Cc3cc4c(cc3[C@@H]12)OCO4,train,8,0,1,312012
pos,POS-C013460,CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1,train,5,0,1,545287
pos,POS-C013461,CN1Cc2ccccc2C(NC(=O)c2cc3c(c(S(N)(=O)=O)c2)CCC3)C1,train,5,0,1,289813
pos,POS-C013462,CN1Cc2ccccc2C(NC(=O)c2ccnn2C2CCCC2)C1,train,8,0,1,264692
pos,POS-C013463,CN1N=C(C(=O)NCC2CCN(CCc3ccccc3)C2)CCC1=O,train,8,0,1,268966
pos,POS-C013464,CN1N=C(CC(=O)O)CC1=O,train,5,0,1,430758
pos,POS-C013465,CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23,train,5,0,1,46246
pos,POS-C013466,CN1N=C2CCN(C(=O)[C@@H](COCc3ccccc3)NC(=O)C(C)(C)N)C[C@@]2(Cc2ccccc2)C1=O,train,8,0,1,400150
pos,POS-C013467,CN1[C@@H](CC(=O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,train,16,0,1,342636
pos,POS-C013468,CN1[C@@H](C[C@@H](O)c2ccccc2)CCC[C@H]1C[C@H](O)c1ccccc1,train,8,0,1,491073
pos,POS-C013471,CN1[C@@H]2CC[C@H]1CC(O)C2,train,14,0,1,501898
pos,POS-C013472,CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2,train,30,0,1,191726
pos,POS-C013473,CN1[C@@H]2CC[C@H]1CC(OC(=O)C(O)c1ccccc1)C2,train,16,0,1,147192
pos,POS-C013474,CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2,train,21,0,1,191734
pos,POS-C013476,CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccccc1)C2,train,8,0,1,320908
pos,POS-C013477,CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@@H](O)C2,train,16,0,1,191935
pos,POS-C013478,CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,train,5,0,1,446964
pos,POS-C013479,CN1c2ccc(F)cc2N(CC(=O)N2CCOCC2)S1(=O)=O,train,5,0,1,507776
pos,POS-C013482,CN1c2ccc(F)cc2N(CCNC(=O)C2CCCC2)S1(=O)=O,train,8,0,1,459464
pos,POS-C013485,CN1c2ccc(F)cc2N(CCNC(=O)c2cc(Br)cs2)S1(=O)=O,train,5,0,1,58530
pos,POS-C013486,CN1c2ccc(F)cc2N(CCNC(=O)c2ccc(Cn3ccnc3)cc2)S1(=O)=O,train,8,0,1,281952
pos,POS-C013487,CN1c2ccc(F)cc2N(CCNC(=O)c2ccncc2F)S1(=O)=O,train,8,0,1,87336
pos,POS-C013488,CN1c2ccc(NC(=O)C3CCOCC3)cc2N(C)S1(=O)=O,train,5,0,1,73874
pos,POS-C013489,CN1c2ccc(NC(=O)c3cncc(F)c3)cc2N(C)S1(=O)=O,train,5,0,1,453657
pos,POS-C013492,CN1c2ccccc2C(NCCCCCCC(=O)O)c2ccc(Cl)cc2S1(=O)=O,train,13,0,1,319390
pos,POS-C013494,CN1c2ccccc2N(C2CCN(C(=O)c3cccc4c3OCCO4)CC2)S1(=O)=O,train,8,0,1,316014
pos,POS-C013495,CN1c2ccccc2N(CC(=O)NCC2CCCO2)S1(=O)=O,train,8,0,1,73853
pos,POS-C013496,CN1c2ccccc2N(CC(=O)NCc2ccco2)S1(=O)=O,train,8,0,1,64364
pos,POS-C013498,CN1c2ccccc2N(CCNC(=O)c2ccccn2)S1(=O)=O,train,8,0,1,457695
pos,POS-C013499,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,5,0,1,426479
pos,POS-C013500,CN=C(N)NCCC[C@H](N)C(=O)O,train,5,0,1,432089
pos,POS-C013501,CN=C(NC#N)NCCSCc1csc(N=C(N)N)n1,train,5,0,1,447264
pos,POS-C013502,CN=C(NC#N)NCCSCc1nc[nH]c1C,train,16,0,1,5440
pos,POS-C013505,CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,train,3,0,1,348819
pos,POS-C013506,CN=C(S)NCCSCc1nc[nH]c1C,train,5,0,1,443208
pos,POS-C013508,CN=C1SC(CC(=O)NCCCOC(C)C)C(=O)N1C,train,8,0,1,53345
pos,POS-C013510,CN=S(=O)(c1ccc(NC(=O)N2CCC(F)(F)C2)cc1)N(C)C,train,8,0,1,75146
pos,POS-C013511,CN=S(=O)(c1ccc(NS(=O)(=O)CCOC)cc1)N(C)C,train,8,0,1,506406
pos,POS-C013512,CN=S1(=O)CCC2(CC1)CN(C(=O)c1nc[nH]c1C(C)(C)C)CCO2,train,8,0,1,197287
pos,POS-C013513,CN=S1(=O)CCC2(CC1)CN(CC(C)c1ccccc1)CCO2,train,8,0,1,531996
pos,POS-C013514,CN=S1(=O)CCCC2(CCCN2C(=O)CCCc2ccc3ccccc3c2)C1,train,8,0,1,547920
pos,POS-C013515,CN=S1(=O)CCCC2(CCCN2C(=O)c2cccc(Oc3ccccn3)c2)C1,train,8,0,1,319989
pos,POS-C013518,CNC(=O)C1(C(=O)O)CCC1,train,5,0,1,431545
pos,POS-C013520,CNC(=O)C1(NC(=O)CC(NC(C)=O)c2ccc(Cl)cc2)CCCC1,train,5,0,1,230152
pos,POS-C013521,CNC(=O)C1(NC(=O)c2cc(C)c3ccccc3n2)CCCC1,train,7,0,1,530444
pos,POS-C013522,CNC(=O)C1(NC(=O)c2cc3ccccc3c(OC)n2)CCCC1,train,8,0,1,221104
pos,POS-C013527,CNC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1,train,8,0,1,246928
pos,POS-C013530,CNC(=O)C1CCCC1NC1[C@H]2CCO[C@H]2C12CCCC2,train,8,0,1,196981
pos,POS-C013532,CNC(=O)C1CCCCN1C(=O)COc1cccnc1,train,8,0,1,73667
pos,POS-C013533,CNC(=O)C1CCCCN1C(=O)Cc1csc(-c2cccnc2)n1,train,5,0,1,524882
pos,POS-C013535,CNC(=O)C1CCCCN1C(=O)Cn1cnc(-c2ccccc2)n1,train,8,0,1,184625
pos,POS-C013536,CNC(=O)C1CCCCN1C(=O)c1[nH]c2ccc(F)cc2c1Cl,train,5,0,1,129427
pos,POS-C013538,CNC(=O)C1CCCCN1C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1,train,5,0,1,296938
pos,POS-C013539,CNC(=O)C1CCCCN1C(=O)c1cccc(-c2ncn[nH]2)c1,train,5,0,1,139930
pos,POS-C013540,CNC(=O)C1CCCCN1S(=O)(=O)c1cccc2c1OCCO2,train,8,0,1,106206
pos,POS-C013541,CNC(=O)C1CCCCN1c1ccc(C#N)c(C)n1,train,5,0,1,71976
pos,POS-C013542,CNC(=O)C1CCCN(C(=O)NC(C)c2ccc(Cl)c3ccccc23)C1,train,8,0,1,291584
pos,POS-C013543,CNC(=O)C1CCCN(C(=O)Nc2sc(C)nc2CC(C)C)C1,train,8,0,1,154277
pos,POS-C013545,CNC(=O)C1CCCN(S(=O)(=O)c2cccc3ccoc23)C1,train,8,0,1,99597
pos,POS-C013547,CNC(=O)C1CCCN1C(=O)NCC(c1cccc(OC)c1)N1CCCC1,train,8,0,1,301146
pos,POS-C013549,CNC(=O)C1CCCN1C(=O)c1ccc(O)c(Cl)c1,train,5,0,1,42909
pos,POS-C013550,CNC(=O)C1CCCN1S(=O)(=O)c1c(C)csc1C(=O)O,train,5,0,1,505955
pos,POS-C013551,CNC(=O)C1CCCN1S(=O)(=O)c1ccccc1C(=O)O,train,5,0,1,45761
pos,POS-C013552,CNC(=O)C1CCN(C(=O)CCc2ccc3ccccc3n2)CC1,train,8,0,1,480247
pos,POS-C013553,CNC(=O)C1CCN(C(=O)COc2ccc3c(c2)CCCC3)CC1,train,8,0,1,268375
pos,POS-C013555,CNC(=O)C1CCN(CC(=O)N2CCC(Cc3ccccc3)CC2)CC1,train,5,0,1,326349
pos,POS-C013556,CNC(=O)C1CCN(c2ccnc3c(Cl)cccc23)CC1,train,6,0,1,133219
pos,POS-C013557,CNC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1n[nH]c(C(F)(F)F)c1C)C2,train,5,0,1,510240
pos,POS-C013558,CNC(=O)C1CN(C(=O)C(Cc2ccccc2)C(C)C)CCO1,train,8,0,1,477090
pos,POS-C013559,CNC(=O)C1CN(C(=O)Cc2cc(C)ccc2C)c2ccccc2O1,train,8,0,1,483124
pos,POS-C013561,CNC(=O)C1CN(Cc2nc(-c3ccccc3)cs2)C1,train,8,0,1,97108
pos,POS-C013563,CNC(=O)C1CN(c2cc(C)nc3ncnn23)CCO1,train,5,0,1,29876
pos,POS-C013564,CNC(=O)C1Cc2ccccc2N1C(=O)Nc1ccc2c(c1)OCO2,train,5,0,1,207658
pos,POS-C013565,CNC(=O)C1Cc2ccccc2N1C(=O)Nc1ccccc1Cl,train,5,0,1,163416
pos,POS-C013566,CNC(=O)C1Cc2ccccc2N1C(=O)c1ccc(Br)o1,train,5,0,1,84955
pos,POS-C013567,CNC(=O)C1Cc2ccccc2N1S(=O)(=O)c1ccc(C)cc1C,train,8,0,1,217777
pos,POS-C013568,CNC(=O)C1c2ccccc2-c2ccccc2CS1(=O)=O,train,5,0,1,125190
pos,POS-C013570,CNC(=O)CCCN(C)C(=O)c1cnn(-c2ccccc2F)c1-n1cccc1,train,8,0,1,286613
pos,POS-C013573,CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1-c1ccc(N2CCNCC2)cc1,train,23,0,1,405695
pos,POS-C013574,CNC(=O)CN(C)c1ncncc1-c1nc(-c2ccccc2F)no1,train,13,0,1,123787
pos,POS-C013576,CNC(=O)CN1CCC(NC(=O)N2CCC(c3ccco3)C2)CC1,train,8,0,1,195953
pos,POS-C013577,CNC(=O)CN1CCC(NC(=O)NC(C)C2CC3CCC2C3)CC1,train,8,0,1,532219
pos,POS-C013580,CNC(=O)CN1CCC(NC(=O)c2sc3nccn3c2C)CC1,train,8,0,1,460065
pos,POS-C013581,CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1,train,5,0,1,354344
pos,POS-C013583,CNC(=O)CN1CCN(C(=O)Nc2ccnnc2C)CC1,train,5,0,1,452814
pos,POS-C013584,CNC(=O)CN1CCN(C(=O)c2cc(C)ccc2F)CC1,train,8,0,1,105577
pos,POS-C013585,CNC(=O)CN1CCN(C(=O)c2nnc3ccccc3n2)CC1,train,5,0,1,513969
pos,POS-C013588,CNC(=O)CNC(=O)c1cc(-c2ccccn2)nc2ccccc12,train,8,0,1,204593
pos,POS-C013589,CNC(=O)CNC(=O)c1cccc(NC2CCN(c3ccc(Cl)c(F)c3)C2=O)c1,train,5,0,1,281336
pos,POS-C013590,CNC(=O)CNC(=O)c1ccnc(Oc2ccccc2)c1,train,5,0,1,90722
pos,POS-C013591,CNC(=O)CNC(=O)c1cnc(-c2ccco2)s1,train,5,0,1,11825
pos,POS-C013592,CNC(=O)CNc1cnc2ccc(-c3ccc(OC)c(OC)c3)cc2n1,train,8,0,1,254173
pos,POS-C013593,CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,train,4,0,1,496092
pos,POS-C013595,CNC(=O)CS(=O)(=O)C1CCN(C(=O)CC2CCCC2)CC1,train,10,0,1,114806
pos,POS-C013596,CNC(=O)CS(=O)(=O)C1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)CC1,train,8,0,1,226942
pos,POS-C013597,CNC(=O)CS(=O)(=O)c1cn(CC(=O)N(C(C)C)C(C)C)c2ccccc12,train,15,0,1,270294
pos,POS-C013600,CNC(=O)CSc1ncc(-c2ccc(OC)cc2)n1-c1ccc(OC(F)F)cc1,train,8,0,1,279395
pos,POS-C013601,CNC(=O)CSc1ncc(-c2ccccc2)n1-c1ccccc1C,train,8,0,1,249903
pos,POS-C013602,CNC(=O)CSc1nnc(SCC(=O)NC)n1-c1ccccc1,train,5,0,1,69830
pos,POS-C013603,CNC(=O)C[C@@H]1CN(C(=O)NCCc2ccc(OC)c3ccccc23)C[C@H]1O,train,8,0,1,323106
pos,POS-C013605,CNC(=O)C[C@@H]1CN(C(=O)NCc2ncccc2Cl)C[C@H]1O,train,5,0,1,73012
pos,POS-C013607,CNC(=O)Cc1ccc(NC(=O)N2CCCC2C2CC2)cc1,train,5,0,1,470299
pos,POS-C013608,CNC(=O)Cc1ccc(NC(=O)Nc2c(F)cccc2F)cc1,train,8,0,1,461787
pos,POS-C013609,CNC(=O)Cc1ccc(NC(=O)c2cccnc2SC)cc1,train,7,0,1,517451
pos,POS-C013611,CNC(=O)Cc1ccc(NS(=O)(=O)c2c(C)ccc3cccnc23)cc1,train,8,0,1,249509
pos,POS-C013612,CNC(=O)Cn1c(CO)cnc1SCc1ccccc1C,train,13,0,1,102875
pos,POS-C013614,CNC(=O)Cn1cnc(NC(=O)CCC2CC2)n1,train,8,0,1,18071
pos,POS-C013615,CNC(=O)Cn1nc(NC(=O)NC(C)c2ccc(OCC(=O)NC3CC3)cc2)cc1C,train,5,0,1,324646
pos,POS-C013616,CNC(=O)N1CCCC(c2cccc(C(=O)NCc3ccc(C(F)(F)F)cc3)c2)C1,train,8,0,1,337198
pos,POS-C013617,CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1,train,5,0,1,394993
pos,POS-C013618,CNC(=O)N1N=C(c2ccc(Br)cc2)c2cc(OC)c(OC)cc2CC1C,train,13,0,1,285988
pos,POS-C013622,CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C,train,8,0,1,381517
pos,POS-C013623,CNC(=O)NC(=O)CN1CCC(COc2ccccc2)CC1,train,8,0,1,150689
pos,POS-C013625,CNC(=O)NC(=O)CSc1ncnc2sc(C)c(C)c12,train,5,0,1,26979
pos,POS-C013626,CNC(=O)NC(=O)CSc1ncnc2scc(-c3cccc(OC)c3)c12,train,4,0,1,522870
pos,POS-C013627,CNC(=O)NC(=O)CSc1nnc(-c2ccc(C)cc2)n1N,train,5,0,1,452026
pos,POS-C013628,CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C,train,6,0,1,493600
pos,POS-C013630,CNC(=O)NC(=O)CSc1nnc(CNc2ccc(F)cc2)o1,train,5,0,1,41797
pos,POS-C013631,CNC(=O)NC(=O)CSc1nnc(CSc2ccc(C)nn2)n1-c1ccccc1,train,7,0,1,215311
pos,POS-C013632,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)n1-c1ccc(Cl)cc1,train,8,0,1,245003
pos,POS-C013634,CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2,train,5,0,1,539072
pos,POS-C013635,CNC(=O)NC(=O)Cn1cnc2sc(-c3ccccc3)cc2c1=O,train,5,0,1,121600
pos,POS-C013636,CNC(=O)NC(=O)Cn1cnc2sc3c(c2c1=O)CCCCC3,train,5,0,1,100954
pos,POS-C013638,CNC(=O)NC1CN(C(=O)Cc2ccc3cn[nH]c3c2)C1,train,5,0,1,69740
pos,POS-C013639,CNC(=O)NC1CN(C(=O)N[C@@H]2C[C@H]2c2ccccc2)C1,train,8,0,1,459704
pos,POS-C013640,CNC(=O)NC1CN(c2nc(-c3ccncc3)nc(C)c2C)C1,train,8,0,1,463206
pos,POS-C013642,CNC(=O)NCC(=O)N1CCC2(CCOCC2)C1,train,5,0,1,33003
pos,POS-C013643,CNC(=O)NCC(=O)NCC1CCN(CC(O)c2ccccc2)CC1,train,8,0,1,236982
pos,POS-C013644,CNC(=O)NCCC(=O)Nc1ccc(-n2ncc3ccccc32)cc1,train,5,0,1,214969
pos,POS-C013645,CNC(=O)Nc1cc(Oc2cncc(C)c2)c(-c2ccc(OCC(C)(C)O)nc2)cn1,train,8,0,1,340130
pos,POS-C013647,CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O,train,5,0,1,375392
pos,POS-C013648,CNC(=O)Nc1cnc(N2CCCCC2C)c(C)c1,train,7,0,1,78013
pos,POS-C013649,CNC(=O)O[C@H]1COc2ccc(N3CCN(C4COC4)CC3)cc2[C@@H]1NC(=O)c1ccc(F)cc1,train,24,0,1,550628
pos,POS-C013657,CNC(=O)[C@H](CC(C)C)NC(=O)c1ccc(-c2ccco2)[nH]c1=O,train,5,0,1,183917
pos,POS-C013658,CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NO)CC(C)C,train,5,0,1,299447
pos,POS-C013659,CNC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc3c(c2)OCO3)N1,train,5,0,1,280320
pos,POS-C013660,CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(N)cc4)ncnc32)[C@H](O)[C@@H]1O,train,8,0,1,222575
pos,POS-C013661,CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O,train,5,0,1,208725
pos,POS-C013662,CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O,train,4,0,1,213390
pos,POS-C013663,CNC(=O)[C@]12CCOC[C@H]1CN(C(=O)NC1CCC(F)(F)C1)C2,train,5,0,1,112094
pos,POS-C013665,CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12,train,11,0,1,541541
pos,POS-C013667,CNC(=O)c1c(NC(=O)C2=COCCO2)sc2c1CCCC2,train,5,0,1,99676
pos,POS-C013668,CNC(=O)c1c(NC(=O)c2ccc(-c3ccccc3)cc2)sc2c1CCN(C(=O)OC)C2,train,5,0,1,364794
pos,POS-C013669,CNC(=O)c1cc(-c2c(F)cccc2F)nc2ccc(Cl)cc12,train,6,0,1,155943
pos,POS-C013670,CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl,train,5,0,1,239096
pos,POS-C013673,CNC(=O)c1cc(C(=O)c2ccc3nc(Nc4ccc(Cl)cc4)[nH]c3c2)ccn1,train,5,0,1,303331
pos,POS-C013674,CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1,train,8,0,1,275213
pos,POS-C013675,CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl,train,5,0,1,199539
pos,POS-C013678,CNC(=O)c1cc(NC(=O)CCn2cnnn2)ccc1Cl,train,5,0,1,25148
pos,POS-C013680,CNC(=O)c1cc(OC2CCN(c3ncnc4[nH]ccc34)C2)ccn1,train,13,0,2,173364
pos,POS-C013681,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1,train,4,0,1,497953
pos,POS-C013682,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1,train,5,0,1,546685
pos,POS-C013683,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)cc[n+]1[O-],train,5,0,1,302739
pos,POS-C013684,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1,train,45,0,1,485386
pos,POS-C013687,CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1,train,5,0,1,287831
pos,POS-C013688,CNC(=O)c1cc(S(=O)(=O)N(C)c2cccc(C)c2C)cn1C,train,5,0,1,145710
pos,POS-C013689,CNC(=O)c1cc(S(=O)(=O)N2CC(CO)C2)cn1C,train,5,0,1,17994
pos,POS-C013690,CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1,train,7,0,1,455875
pos,POS-C013692,CNC(=O)c1cc2cc(NC(=O)C3CCN(C4CC4)CC3)ccc2[nH]1,train,7,0,1,265075
pos,POS-C013693,CNC(=O)c1cc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2[nH]1,train,5,0,1,278173
pos,POS-C013695,CNC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1,train,5,0,1,35836
pos,POS-C013696,CNC(=O)c1ccc(-c2cnc3cnc(-c4ccccc4)cn23)cc1,train,5,0,1,275631
pos,POS-C013697,CNC(=O)c1ccc(-c2cnc3cnc(C(=O)N(C)c4ccc(Cl)cc4)cn23)cc1,train,5,0,1,329023
pos,POS-C013698,CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,train,16,0,1,347902
pos,POS-C013700,CNC(=O)c1ccc(C(=O)N2CCN(C)CC2c2ccccc2)cn1,train,8,0,1,259953
pos,POS-C013701,CNC(=O)c1ccc(C(=O)N2CCN(Cc3cc(C)no3)CC2)cn1,train,8,0,1,525733
pos,POS-C013702,CNC(=O)c1ccc(C(=O)N2CCOCC23CC3)cn1,train,5,0,1,68976
pos,POS-C013703,CNC(=O)c1ccc(C(=O)O)cn1,train,8,0,1,438347
pos,POS-C013704,CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1,train,15,0,1,329801
pos,POS-C013706,CNC(=O)c1ccc(C)c(NC(=O)c2cn(C)nc2C(F)F)c1,train,8,0,1,92503
pos,POS-C013709,CNC(=O)c1ccc(Cl)c(NC(=O)C2CC2)c1,train,5,0,1,25014
pos,POS-C013710,CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F,train,3,0,1,302883
pos,POS-C013712,CNC(=O)c1ccc(NC(=O)C(C)c2ccc(C(F)(F)F)cc2)nc1,train,8,0,1,163946
pos,POS-C013713,CNC(=O)c1ccc(NC(=O)C(N)COC)c(C)c1,train,5,0,1,50183
pos,POS-C013716,CNC(=O)c1ccc(NC(=O)N2CCCC2(C)Cc2ccccc2)nn1,train,8,0,1,535243
pos,POS-C013718,CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1,train,13,0,1,284337
pos,POS-C013719,CNC(=O)c1ccc(OC)c(NC(=O)CNC(=O)CNC(C)=O)c1,train,5,0,1,106907
pos,POS-C013722,CNC(=O)c1ccc2c(C(=Nc3cccc(CN(C)C)c3)c3ccccc3)c(O)[nH]c2c1,train,42,0,1,385349
pos,POS-C013723,CNC(=O)c1ccc2c(c1)ncn2-c1ccc(CC(=O)OC(C)(C)C)cc1,train,6,0,1,315704
pos,POS-C013725,CNC(=O)c1cccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)c1,train,4,0,1,380245
pos,POS-C013726,CNC(=O)c1cccc(C(=O)N2CCC(C3CCOCC3)C2)c1,train,5,0,1,230800
pos,POS-C013730,CNC(=O)c1cccc(CCNC(=O)c2cccc3c2CCOC3)c1,train,5,0,1,483149
pos,POS-C013731,CNC(=O)c1cccc(N2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)c1,train,7,0,1,244088
pos,POS-C013733,CNC(=O)c1cccc(NC(=O)C2CC(=O)N(c3ccc(F)c(C)c3)C2)c1,train,5,0,1,281908
pos,POS-C013734,CNC(=O)c1cccc(NC(=O)C2CCOc3ccccc32)c1,train,8,0,1,210125
pos,POS-C013735,CNC(=O)c1cccc(NC(=O)CC2(n3cccc3)CCOCC2)c1,train,8,0,1,262276
pos,POS-C013736,CNC(=O)c1cccc(NC(=O)CC2OCCc3ccccc32)c1,train,5,0,1,252567
pos,POS-C013738,CNC(=O)c1cccc(NC(=O)[C@H](N)CCSC)c1,train,5,0,1,452549
pos,POS-C013740,CNC(=O)c1cccc(NC(=O)c2nc(-c3ccccc3)oc2C2CC2)c1,train,16,0,1,541499
pos,POS-C013742,CNC(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1,train,5,0,1,27905
pos,POS-C013744,CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F,train,32,0,1,377021
pos,POS-C013746,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl,train,5,0,1,354453
pos,POS-C013749,CNC(=O)c1cccnc1,train,8,0,1,433727
pos,POS-C013750,CNC(=O)c1ccn(C2CCCN(c3ccncc3C(N)=O)C2)n1,train,8,0,1,144353
pos,POS-C013751,CNC(=O)c1ccsc1NC(=O)Cc1ccc(C)cc1C,train,5,0,1,134806
pos,POS-C013753,CNC(=O)c1ccsc1NC(=O)c1cc2ccccc2cc1OC,train,8,0,1,204299
pos,POS-C013754,CNC(=O)c1cn(C[C@H](F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1,train,8,0,1,367917
pos,POS-C013755,CNC(=O)c1cn(Cc2cc(F)cc(F)c2)c2cc(C(C)(C)C)ccc2c1=O,train,5,0,1,333576
pos,POS-C013756,CNC(=O)c1cnn(-c2nc(N)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)c1,train,13,0,1,101576
pos,POS-C013759,CNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NCc3nn(C)c4c3COCC4)C2)n1,train,8,0,1,300585
pos,POS-C013760,CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2,train,5,0,1,381258
pos,POS-C013764,CNC(=S)N(Cc1ccc(OC)cc1)C1CC(=O)N(c2ccc(Cl)cc2)C1=O,train,3,0,1,281445
pos,POS-C013765,CNC(=S)N/N=C/c1cc(Br)c(OCc2ccncc2)c(OC)c1,train,5,0,1,129320
pos,POS-C013766,CNC(C(=O)O)c1cc(F)ccc1F,train,5,0,1,446083
pos,POS-C013767,CNC(C(=O)O)c1ccc(C(F)(F)F)cc1,train,8,0,1,108
pos,POS-C013768,CNC(C(=O)O)c1ccc(F)cc1,train,5,0,1,439440
pos,POS-C013769,CNC(C(=O)O)c1ccc(F)cc1F,train,5,0,1,446070
pos,POS-C013770,CNC(C(=O)O)c1ccccc1,train,8,0,1,440325
pos,POS-C013771,CNC(C(=O)O)c1ccccc1C(F)(F)F,train,5,0,1,129
pos,POS-C013772,CNC(C(=O)O)c1ccccc1Cl,train,8,0,1,439321
pos,POS-C013775,CNC(C)Cc1ccccc1Sc1ccc(OC)c(OC)c1,train,16,0,2,229663
pos,POS-C013776,CNC(C)Cc1noc(-c2ccc(-c3ccccc3)nc2C)n1,train,8,0,1,218324
pos,POS-C013778,CNC(C)Cc1noc(-c2cnc(-c3ccc4c(c3)OCO4)s2)n1,train,8,0,1,128437
pos,POS-C013779,CNC(C)Cc1noc(-c2oc3c(ccc4ccccc43)c2C)n1,train,8,0,1,249080
pos,POS-C013780,CNC(C)c1cn(-c2ccc(Cl)cc2C)nn1,train,5,0,1,27473
pos,POS-C013782,CNC1(C(=O)O)CCOC1,train,5,0,1,428681
pos,POS-C013784,CNC1(C)C2CCC(C2)C1(C)C,train,13,0,1,19232
pos,POS-C013785,CNC1(CC(=O)O)CCCCC1,train,8,0,1,443347
pos,POS-C013787,CNC1(CNc2nccn3nnnc23)CCCCC1,train,7,0,1,32282
pos,POS-C013788,CNC1(c2ccc(OC)cc2)Oc2ccccc2C(C#Cc2ccccc2)=C1C,train,5,0,1,383948
pos,POS-C013789,CNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1,train,10,0,1,398350
pos,POS-C013791,CNC1CCCN(C(=O)c2c[nH]cc2-c2ccc(Cl)s2)C1,train,8,0,1,98447
pos,POS-C013793,CNC1CCCN(C(=O)c2cc3sc(Nc4ccccc4)nc3s2)C1,train,8,0,1,219621
pos,POS-C013795,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,3,0,1,421012
pos,POS-C013796,CNCC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,train,5,0,1,72038
pos,POS-C013797,CNCC(=O)Nc1ccc2c(c1)OCCO2,train,5,0,1,15690
pos,POS-C013798,CNCC(O)c1ccc(O)c(O)c1,train,5,0,1,442241
pos,POS-C013799,CNCC(O)c1ccc(O)cc1,train,5,0,1,441980
pos,POS-C013800,CNCC/C=C/c1cccnc1,train,5,0,1,4307
pos,POS-C013801,CNCC1CCCN1C(=O)CCc1cc(C)on1,train,8,0,1,51890
pos,POS-C013802,CNCCC(=O)N1CCc2cc(OC)c(OC)cc2C1,train,8,0,1,110230
pos,POS-C013804,CNCCC=C1c2ccccc2CCc2ccccc21,train,18,0,1,479669
pos,POS-C013805,CNCCCC(=O)NC(C)c1cccc(NC(C)=O)c1,train,8,0,1,112291
pos,POS-C013806,CNCCCC12CCC(c3ccccc31)c1ccccc12,train,16,0,1,539617
pos,POS-C013809,CNCCCN1c2ccccc2CCc2ccccc21,train,13,0,1,475127
pos,POS-C013810,CNCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2N[C@@H](C)C(F)(F)F)c(F)c1,train,16,0,1,208691
pos,POS-C013811,CNCCN(C)C(=O)c1cn[nH]c1-c1ccc(OC)cc1,train,8,0,1,459696
pos,POS-C013812,CNCCN(C)Cc1cn[nH]c1-c1ccc(OC2CC(OCCC3CCOCC3)C2)cc1,train,8,0,1,382696
pos,POS-C013814,CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O,train,5,0,1,552484
pos,POS-C013816,CNCC[C@@H](Oc1ccccc1C)c1ccccc1,train,32,0,1,185160
pos,POS-C013817,CNCC[C@H](Oc1cccc2ccccc12)c1cccs1,train,10,0,1,215878
pos,POS-C013818,CNCCc1ccc(O)cc1,train,5,0,1,441924
pos,POS-C013819,CNCCc1ccc(OC)c(Cc2cc(CCNC)cc(Cc3cc(CCNC)ccc3OC)c2OC)c1,train,4,0,1,411579
pos,POS-C013820,CNCCc1ccccc1C(=O)Nc1ccc2c(c1)CCC(=O)N2,train,8,0,1,255808
pos,POS-C013821,CNCCc1ccccn1,train,34,0,1,435736
pos,POS-C013823,CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(C(=O)OC)CC4)C3)n2)c1,train,2,0,1,403791
pos,POS-C013825,CNC[C@@H]1OCCc2ccsc21,train,5,0,1,502488
pos,POS-C013826,CNC[C@H](N)C(=O)O,train,5,0,1,424547
pos,POS-C013827,CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,train,5,0,1,432204
pos,POS-C013829,CNCc1c(C)cc(C(=O)Nc2cn[nH]c2C(=O)NC2CC2)cc1C,train,8,0,1,229240
pos,POS-C013830,CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1,train,23,0,1,522617
pos,POS-C013831,CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1,train,8,0,1,481738
pos,POS-C013833,CNCc1ccc(C(=O)O)cc1,train,8,0,1,440304
pos,POS-C013834,CNCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1,train,15,0,1,405491
pos,POS-C013835,CNCc1cccc(NC(=O)C2COc3ccccc3C2)c1,train,8,0,1,217046
pos,POS-C013836,CNCc1ccccc1,train,5,0,1,435286
pos,POS-C013837,CNCc1ccccc1-c1csc([C@@H](C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1,train,4,0,1,378876
pos,POS-C013840,CNS(=O)(=O)C1CCN(C(=O)NC2COc3c(C)cccc3C2)CC1,train,5,0,1,194778
pos,POS-C013841,CNS(=O)(=O)C1CCN(C(=O)Nc2cnn(C)c2C(F)F)C1,train,5,0,1,17819
pos,POS-C013843,CNS(=O)(=O)C1CCN(Cc2nnc(-c3ccc(Cl)cc3)n2C)CC1,train,8,0,1,520545
pos,POS-C013844,CNS(=O)(=O)C1CCN(S(=O)(=O)c2cccc3c2OCC3)CC1,train,5,0,1,75635
pos,POS-C013845,CNS(=O)(=O)CC(=O)Nc1ccc(-n2ncc3ccccc32)cc1,train,5,0,1,128427
pos,POS-C013846,CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1,train,21,0,1,515061
pos,POS-C013847,CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,train,13,0,1,471120
pos,POS-C013848,CNS(=O)(=O)CCn1cc(-c2ccc(OC)cc2Cl)nn1,train,8,0,1,505841
pos,POS-C013849,CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,train,16,0,1,511312
pos,POS-C013851,CNS(=O)(=O)N1CCCc2ccccc2CC1,train,5,0,1,31292
pos,POS-C013852,CNS(=O)(=O)N1CCN(C(=O)Cc2c[nH]c3ncccc23)CC1,train,8,0,1,74250
pos,POS-C013853,CNS(=O)(=O)N1CCN(C(=O)Cn2ncn(C)c2=O)CC1,train,5,0,1,5919
pos,POS-C013854,CNS(=O)(=O)N1CCN(C(=O)c2ccn(C3CCCC3)n2)CC1,train,5,0,1,78878
pos,POS-C013856,CNS(=O)(=O)N1Cc2ccccc2CC1C(=O)N1CCCC1,train,5,0,1,108690
pos,POS-C013857,CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F,train,5,0,1,485816
pos,POS-C013859,CNS(=O)(=O)c1cc(C(=O)N2CCc3c(Cl)cc(Cl)cc3C2)c(C)o1,train,5,0,1,125386
pos,POS-C013860,CNS(=O)(=O)c1ccc(C(=O)N2CCOCC23CC3)cn1,train,5,0,1,47178
pos,POS-C013861,CNS(=O)(=O)c1ccc(CNc2ccc3nnc(-c4ccccc4F)n3n2)cc1,train,12,0,1,243578
pos,POS-C013862,CNS(=O)(=O)c1ccc(N2CC(C(=O)O)CC2=O)cc1,train,5,0,1,26889
pos,POS-C013863,CNS(=O)(=O)c1ccc(NC(=O)C2CC3C=CC2C3)cc1,train,5,0,1,99376
pos,POS-C013864,CNS(=O)(=O)c1cccc(C(C)NC(=O)c2cn[nH]c2-c2ccccc2F)c1,train,5,0,1,533387
pos,POS-C013865,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Br,train,9,0,1,357376
pos,POS-C013867,CNS(=O)(=O)c1cccnc1Nc1cccc(C(C)C)c1,train,16,0,2,102867
pos,POS-C013868,CNS(=O)(=O)c1csc(C(=O)N2CCc3cccc(C)c32)c1,train,5,0,1,93616
pos,POS-C013869,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCCCCCCNC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1,train,11,0,1,501031
pos,POS-C013870,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,train,8,0,1,413276
pos,POS-C013872,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(-c2ncco2)nc1-c1ccccc1)C1CCCCC1,train,5,0,1,403517
pos,POS-C013873,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1,train,8,0,1,381807
pos,POS-C013874,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1,train,8,0,1,388472
pos,POS-C013876,CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,train,4,0,1,411428
pos,POS-C013877,CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,449855
pos,POS-C013878,CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1,train,8,0,1,53209
pos,POS-C013879,CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1,train,8,0,1,68627
pos,POS-C013881,CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,train,8,0,1,398094
pos,POS-C013882,CN[C@@H]1Cc2cccc3[nH]c(=O)n(c23)C1,train,5,0,1,14295
pos,POS-C013883,CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3OC(CN)=CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O,train,5,0,1,273398
pos,POS-C013884,CN[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](N)[C@H](O)[C@H]2O)O[C@H]2C[C@@H](N)[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N)C[C@@H]3N)O[C@@H]2[C@@H]1O,train,5,0,1,327791
pos,POS-C013886,CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](N=C(N)N)[C@@H](O)[C@@H]3N=C(N)N)O[C@@H](C)[C@]2(O)CO)O[C@@H](CO)[C@H](O)[C@H]1O,train,5,0,1,327822
pos,POS-C013887,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,22,0,1,396962
pos,POS-C013888,CN[C@H](CC(=O)O)C(=O)O,train,5,0,1,427921
pos,POS-C013889,CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1,train,15,0,1,389842
pos,POS-C013890,CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,train,13,0,1,166007
pos,POS-C013892,CN[C@H]1CN(Cc2ccccc2)CC[C@H]1C,train,16,0,1,77748
pos,POS-C013894,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,train,5,0,1,302319
pos,POS-C013895,CNc1c(C(=O)NCCc2ccccc2N2CCOCC2)sc2nccnc12,train,8,0,1,290578
pos,POS-C013896,CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1,train,6,0,1,447631
pos,POS-C013897,CNc1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F,train,8,0,1,59376
pos,POS-C013899,CNc1cc(C(=O)N2CCCC2)c2ccccc2n1,train,7,0,1,458281
pos,POS-C013900,CNc1cc(C(=O)O)c2ccccc2n1,train,5,0,1,503640
pos,POS-C013901,CNc1cc(C)nc2c(-c3ccccc3)c(C(F)(F)F)nn12,train,6,0,1,85765
pos,POS-C013902,CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)N[C@@H]3C[C@@H]3F)cnc12,train,8,0,1,306871
pos,POS-C013903,CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1,train,5,0,1,453349
pos,POS-C013908,CNc1ccc(C(=O)O)cc1F,train,5,0,1,502303
pos,POS-C013909,CNc1ccc(C(F)(F)F)cc1C(=O)NC1(C)CCOC1,train,8,0,1,68200
pos,POS-C013910,CNc1ccc(Cl)c(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)c1,train,5,0,1,254963
pos,POS-C013911,CNc1ccc(F)cc1C(=O)O,train,8,0,1,502325
pos,POS-C013914,CNc1ccc(NC(=O)c2sc(C)nc2C)cn1,train,8,0,1,27111
pos,POS-C013916,CNc1ccc2oc(C[C@H]3O[C@@]4(CC[C@H]3C)O[C@H]([C@H](C)C(=O)c3ccc[nH]3)[C@H](C)C[C@H]4C)nc2c1C(=O)O,train,8,0,1,403800
pos,POS-C013917,CNc1cccc(-c2cn(Cc3cc(C(F)(F)F)nn3C)nn2)c1,train,8,0,1,90027
pos,POS-C013920,CNc1ccccc1C(=O)N(C)C1CCS(=O)(=O)C1,train,5,0,1,48922
pos,POS-C013921,CNc1ccccc1C(=O)N1CCC(C(=O)N2CCOCC2)CC1,train,8,0,1,233208
pos,POS-C013922,CNc1ccccc1C(=O)N1CCC(N2CCNC2=O)CC1,train,7,0,1,148973
pos,POS-C013923,CNc1ccccc1C(=O)N1CCCC(c2nncn2C(C)C)C1,train,5,0,1,233580
pos,POS-C013924,CNc1ccccc1C(=O)N1CCN(C(=O)C2CCCO2)CC1,train,8,0,1,190120
pos,POS-C013926,CNc1ccccc1C(=O)OC1OC(C)C(O)C(O)C1O,train,5,0,1,74888
pos,POS-C013927,CNc1cnc(C(=O)O)cn1,train,8,0,1,430140
pos,POS-C013929,CNc1nc(-c2ccc3c(N)n[nH]c3c2)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C)n1,train,6,0,1,381843
pos,POS-C013932,CNc1nc(-c2ccccc2)c(-c2ncc(C)c(OC)c2C)s1,train,15,0,1,214115
pos,POS-C013933,CNc1nc(=O)c2[nH]cnc2[nH]1,train,5,0,1,501001
pos,POS-C013934,CNc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,train,5,0,1,16746
pos,POS-C013935,CNc1nc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cs1,train,8,0,1,470040
pos,POS-C013936,CNc1nc(C(=O)O)cs1,train,4,0,1,427594
pos,POS-C013937,CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1,train,8,0,1,512935
pos,POS-C013938,CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,train,7,0,1,485865
pos,POS-C013940,CNc1nc(C)cc(C(=O)N2CCCCc3c(OC)cccc32)n1,train,8,0,1,225266
pos,POS-C013941,CNc1nc(C)cc(C(=O)N2CCN(c3ccccn3)CC2)n1,train,8,0,1,463227
pos,POS-C013942,CNc1nc(C)cc(C(=O)NCC2CCCO2)n1,train,8,0,1,31584
pos,POS-C013943,CNc1nc(C)cc(C(=O)O)n1,train,8,0,1,434328
pos,POS-C013944,CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1,train,24,0,1,317144
pos,POS-C013945,CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC=O)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1,train,4,0,1,554360
pos,POS-C013946,CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1,train,8,0,1,212721
pos,POS-C013947,CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]cc(Cl)c12,train,8,0,1,479571
pos,POS-C013948,CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Cl,train,5,0,1,178746
pos,POS-C013949,CNc1nc(Nc2ccc(C)c(Cl)c2)c2nccnc2n1,train,5,0,1,59139
pos,POS-C013950,CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F,train,5,0,1,65909
pos,POS-C013953,CNc1ncc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C,train,12,0,1,311210
pos,POS-C013955,CNc1ncc(-c2nnnn2-c2ccccc2)c(CN(C)C)n1,train,8,0,1,101497
pos,POS-C013956,CNc1ncc(C(=O)N2CCCC(N3CCCC3)CC2)s1,train,8,0,1,113974
pos,POS-C013957,CNc1ncc(C(=O)NCc2cccc(OC)c2)s1,train,8,0,1,43481
pos,POS-C013958,CNc1ncc(C(=O)O)s1,train,5,0,1,427598
pos,POS-C013960,CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1,train,7,0,1,358620
pos,POS-C013962,CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,train,10,0,1,553871
pos,POS-C013963,CNc1ncnc2c1cnn2-c1cccc(Br)c1,train,5,0,1,21465
pos,POS-C013965,CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,16,0,1,16666
pos,POS-C013966,CNc1ncnc2cc(C(=O)N3CCN(CC(=O)N4CCCCC4)CC3)ccc12,train,8,0,1,324563
pos,POS-C013968,CNc1nn2c(C)c(N(C)C)c(C)nc2c1S(=O)(=O)c1ccccc1,train,8,0,1,184848
pos,POS-C013969,CNc1nnc(SCc2ccccc2)s1,train,5,0,1,1594
pos,POS-C013970,CNc1snc(C)c1C(=O)N1CCC(Cc2ccc(F)cc2)C1,train,8,0,1,179447
pos,POS-C013971,CNc1snc(C)c1C(=O)O,train,8,0,1,430625
pos,POS-C013972,CO/C=C(/C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,train,5,0,1,328784
pos,POS-C013973,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,8,0,1,283709
pos,POS-C013974,CO/N=C(/C(=O)OC)c1ccccc1CO/N=C(\C)c1cccc(C(F)(F)F)c1,train,8,0,1,279595
pos,POS-C013975,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,8,0,1,247584
pos,POS-C013976,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,21,0,1,462295
pos,POS-C013977,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,13,0,1,533119
pos,POS-C013978,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,13,0,1,283688
pos,POS-C013979,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1csc(N)n1,train,13,0,1,462340
pos,POS-C013980,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,5,0,1,260845
pos,POS-C013982,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,13,0,1,495139
pos,POS-C013983,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,13,0,1,295712
pos,POS-C013984,CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,train,13,0,1,216901
pos,POS-C013987,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,5,0,1,396736
pos,POS-C013988,COC(=O)/C(=C/c1cnc(C)n1Cc1ccccc1)CC(=O)O,train,8,0,1,171681
pos,POS-C013990,COC(=O)/C=C/C12COC(C)(C)C1C(O)C(OC(C)=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,train,2,0,1,403534
pos,POS-C013994,COC(=O)C(C)(C)CNC(=O)CCCN,train,5,0,1,6054
pos,POS-C013995,COC(=O)C(C)(C)CS(=O)(=O)N1CC(C)CCCC1C,train,8,0,1,80024
pos,POS-C013996,COC(=O)C(C)(Cn1cnc2ccccc21)NC(=O)Cn1cccn1,train,8,0,1,468662
pos,POS-C013997,COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,train,5,0,1,525397
pos,POS-C014002,COC(=O)C(C)Sc1ccc2nnc(-c3ccc(Cl)cc3)n2n1,train,10,0,2,85299
pos,POS-C014003,COC(=O)C(C)Sc1nc2c([nH]c3ccccc32)c(=O)n1C,train,5,0,1,90793
pos,POS-C014005,COC(=O)C(C)Sc1nc2c(c(=O)n1-c1ccc(OC(F)(F)F)cc1)SCC2,train,5,0,1,161731
pos,POS-C014006,COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,train,8,0,1,514663
pos,POS-C014007,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,372627
pos,POS-C014008,COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,train,8,0,1,488837
pos,POS-C014009,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,395801
pos,POS-C014010,COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,5,0,1,494242
pos,POS-C014012,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,546581
pos,POS-C014013,COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,train,8,0,1,536661
pos,POS-C014014,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,326690
pos,POS-C014016,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)cc1,train,5,0,1,235062
pos,POS-C014017,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1,train,5,0,1,190660
pos,POS-C014018,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cccc(OC)c1,train,5,0,1,235047
pos,POS-C014019,COC(=O)C(CC(C)C)NC(=O)c1cc(OC)c(OC)c(OC)c1,train,8,0,1,195325
pos,POS-C014020,COC(=O)C(CC(C)C)NC(=O)c1nc(SCc2ccc(F)cc2)ncc1Cl,train,5,0,1,254807
pos,POS-C014021,COC(=O)C(CC1(O)c2ccccc2N2C(=O)C(C)(C)N(O)C21)n1cnc2ccccc2c1=O,train,16,0,1,365835
pos,POS-C014022,COC(=O)C(CC1(O)c2ccccc2N2C(=O)C(CC(C)C)NC21)n1cnc2ccccc2c1=O,train,8,0,1,386391
pos,POS-C014023,COC(=O)C(CC1(OC(=O)C(C)C)c2ccccc2N2C(=O)C(C)(C)N(O)C21)n1cnc2ccccc2c1=O,train,8,0,1,398836
pos,POS-C014024,COC(=O)C(CCCCN1C(=O)C2C3C=CC(C3)C2C1=O)N1C(=O)C2C3C=CC(C3)C2C1=O,train,5,0,1,378820
pos,POS-C014026,COC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,5,0,1,357715
pos,POS-C014029,COC(=O)C(CO)C(O)CCCCC(C)C/C(C)=C/C(C)=C/C(=O)O,train,5,0,1,272976
pos,POS-C014030,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,train,5,0,1,365185
pos,POS-C014031,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,train,5,0,1,350789
pos,POS-C014032,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccccc2F)C1,train,5,0,1,350794
pos,POS-C014033,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Br)cc1,train,5,0,1,278999
pos,POS-C014034,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1Cl,train,5,0,1,277112
pos,POS-C014036,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1c(C)cc(C)cc1C,train,5,0,1,337623
pos,POS-C014038,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1OC,train,5,0,1,282642
pos,POS-C014039,COC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1,train,8,0,1,276201
pos,POS-C014041,COC(=O)C(Cc1cccc(N)c1)NC(=O)OC(C)(C)C,train,5,0,1,110560
pos,POS-C014042,COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,395806
pos,POS-C014043,COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,train,5,0,1,356609
pos,POS-C014044,COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,train,8,0,1,370201
pos,POS-C014045,COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2,train,8,0,1,406504
pos,POS-C014046,COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,8,0,1,392310
pos,POS-C014047,COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1,train,8,0,1,545893
pos,POS-C014048,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,494247
pos,POS-C014050,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,train,5,0,1,483420
pos,POS-C014055,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2occc2n1Cc1ccccc1F,train,5,0,1,548606
pos,POS-C014056,COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,train,8,0,1,169434
pos,POS-C014058,COC(=O)C(Cc1ccccc1)NC(=O)c1cnn2c1OCCC2,train,5,0,1,176476
pos,POS-C014060,COC(=O)C(NC(=O)C(C)CN)C(C)C,train,5,0,1,6059
pos,POS-C014061,COC(=O)C(NC(=O)C(C)O)C(C)C,train,5,0,1,443406
pos,POS-C014063,COC(=O)C(NC(=O)COc1ccccc1)(Nc1nc(C)cs1)C(F)(F)F,train,7,0,1,126229
pos,POS-C014066,COC(=O)C(O)(c1ccccc1)C1C(=O)N(C)c2ccccc21,train,5,0,1,208296
pos,POS-C014067,COC(=O)C(O)C1CCN(C(=O)c2cccc3c2oc(=O)n3C)CC1,train,8,0,1,180599
pos,POS-C014068,COC(=O)C(O)CCn1cnc2c(N)ncnc21,train,5,0,1,3446
pos,POS-C014071,COC(=O)C(Sc1nnc(N(C)C)s1)C1CC1,train,8,0,1,4947
pos,POS-C014072,COC(=O)C(c1ccc(F)cc1)N(C)CCC1CCOCC1,train,8,0,1,470900
pos,POS-C014073,COC(=O)C(c1ccccc1Cl)N1CCc2ccsc2C1,train,13,0,2,125925
pos,POS-C014074,COC(=O)C(c1cccnc1)N1CCC(CO)(NCC2CC2)CC1,train,8,0,1,236014
pos,POS-C014075,COC(=O)C1(C)CCC(OC(C)=O)C2(C)c3c(O)cc(C(C)C)cc3C(=O)C(OC(C)=O)C12,train,5,0,1,381403
pos,POS-C014077,COC(=O)C1(CN2Cc3ccccc3OC(C)(C)C2)CC1,train,7,0,1,191718
pos,POS-C014079,COC(=O)C1(NC(=O)C2C(C)(C)C2(C)C)CCOCC1,train,5,0,1,114591
pos,POS-C014080,COC(=O)C1(Nc2ccccc2)CCN(Cc2ccccc2)CC1,train,8,0,1,292444
pos,POS-C014082,COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C3(CO)CCC(O)C(C)(C)C3CCC12C,train,5,0,1,389635
pos,POS-C014083,COC(=O)C12C(=O)C(C)=C(O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C,train,8,0,1,388968
pos,POS-C014084,COC(=O)C1=C(C(=O)OC)[C@@]2([C@@H](Cc3ccc(C)cc3)Nc3ccccc3)C=C[C@@H]1O2,train,8,0,1,376927
pos,POS-C014085,COC(=O)C1=C(C)N(C)C(=S)NC1c1ccccc1Cl,train,8,0,1,62985
pos,POS-C014087,COC(=O)C1=C(C)N=C2SCC(=O)N2C1c1ccccc1,train,5,0,1,87974
pos,POS-C014089,COC(=O)C1=C(C)NC(=O)NC1c1ccc(Br)cc1,train,9,0,1,39148
pos,POS-C014090,COC(=O)C1=C(C)NC(=O)NC1c1ccc(OCc2ccccc2)c(OC)c1,train,8,0,1,313325
pos,POS-C014091,COC(=O)C1=C(C)NC(=S)NC1c1ccc(OC)c2ccccc12,train,8,0,1,210615
pos,POS-C014092,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1,train,16,0,1,415944
pos,POS-C014093,COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12,train,13,0,1,256544
pos,POS-C014094,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,train,13,0,1,386859
pos,POS-C014095,COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,train,16,0,1,414985
pos,POS-C014096,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@@H]2CCCN(Cc3ccccc3)C2)[C@@H]1c1cccc([N+](=O)[O-])c1,train,16,0,1,399060
pos,POS-C014097,COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1,train,16,0,1,392744
pos,POS-C014098,COC(=O)C1=C(C)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl,train,8,0,1,527141
pos,POS-C014099,COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cnn(C)c1C,train,8,0,1,267216
pos,POS-C014100,COC(=O)C1=C(C)NC2=C(C(=O)CC(c3cccs3)C2)C1c1ccc(OC)c(OC)c1OC,train,7,0,1,378668
pos,POS-C014101,COC(=O)C1=C(C)Nc2[nH]c(SC)nc(=O)c2C1c1ccc(F)cc1,train,5,0,1,164206
pos,POS-C014103,COC(=O)C1=C(C)Nc2nnnn2C1c1ccc(OC)cc1OC,train,5,0,1,97481
pos,POS-C014105,COC(=O)C1=C(N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,train,16,0,2,375361
pos,POS-C014108,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1cccnc1,train,8,0,1,127612
pos,POS-C014110,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1cccs1,train,10,0,1,86511
pos,POS-C014111,COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1ccccc1F,train,5,0,1,522023
pos,POS-C014114,COC(=O)C1=CCCN(C)C1,train,10,0,1,435983
pos,POS-C014117,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,8,0,1,496236
pos,POS-C014118,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,train,8,0,1,496244
pos,POS-C014119,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12O,train,5,0,1,193883
pos,POS-C014120,COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)/C=C/c3ccc(O)cc3)C(O)C(O)C12,train,5,0,1,496338
pos,POS-C014121,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,5,0,1,495294
pos,POS-C014122,COC(=O)C1=COC(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C2=CCOC(=O)CC3C(C(=O)OC)=COC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C3=CCOC(=O)CC12,train,5,0,1,414349
pos,POS-C014126,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12,train,5,0,1,487734
pos,POS-C014127,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,3,0,1,381325
pos,POS-C014128,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,train,8,0,1,193774
pos,POS-C014129,COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2C(C)CC(=O)[C@]12O,train,5,0,1,193908
pos,POS-C014131,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](CO)[C@@H](O)C(O)[C@H]12,train,5,0,1,196253
pos,POS-C014132,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]1C(=O)C[C@@H]2C,train,5,0,1,193723
pos,POS-C014134,COC(=O)C1=CO[C@@H](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]2C(CO)=CC[C@H]12,train,5,0,1,360856
pos,POS-C014135,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,8,0,1,414296
pos,POS-C014136,COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C1,train,5,0,1,358211
pos,POS-C014137,COC(=O)C1=NN(C(=O)c2cccc(Cl)c2)C(O)(C(C)(C)C)C1,train,13,0,2,136818
pos,POS-C014138,COC(=O)C1=NN(C(C)=O)C2C(=O)N(c3cccc(C)c3)C(=O)C12,train,2,0,1,124507
pos,POS-C014139,COC(=O)C1C(=O)c2ccccc2N=C1SCc1ccccc1Cl,train,8,0,1,199913
pos,POS-C014140,COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O,train,5,0,1,534251
pos,POS-C014141,COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,train,13,0,1,321682
pos,POS-C014143,COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,train,16,0,2,517202
pos,POS-C014144,COC(=O)C1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)CS1,train,5,0,1,45725
pos,POS-C014145,COC(=O)C1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2sccc2C1,train,8,0,1,171808
pos,POS-C014147,COC(=O)C1CC(N)CCN1C(=O)OC(C)(C)C,train,5,0,1,33360
pos,POS-C014148,COC(=O)C1CC(OC)CN1C(=O)C(C)(C)Oc1ccc(Cl)cc1,train,5,0,1,186034
pos,POS-C014149,COC(=O)C1CC(OC)CN1C(=O)CCn1cnc2ccccc2c1=O,train,8,0,1,221719
pos,POS-C014150,COC(=O)C1CC(OC)CN1C(=O)COc1ccc(F)cc1,train,8,0,1,98951
pos,POS-C014152,COC(=O)C1CC(OC)CN1C(=O)c1cc2ccccc2o1,train,5,0,1,132944
pos,POS-C014153,COC(=O)C1CC(OC)CN1C(=O)c1ccc(F)cc1Cl,train,7,0,1,62922
pos,POS-C014156,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Cc1c[nH]c2ccccc12,train,5,0,1,332652
pos,POS-C014157,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Nc1cccc(C)c1,train,5,0,1,482661
pos,POS-C014158,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1cc(C)on1,train,5,0,1,166957
pos,POS-C014159,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1cc(Cl)ccc1OC,train,8,0,1,279114
pos,POS-C014160,COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)c1cccnc1,train,8,0,1,206419
pos,POS-C014162,COC(=O)C1CCC(CO)N(C(=O)OCc2ccccc2)C1,train,5,0,1,147588
pos,POS-C014163,COC(=O)C1CCC(NC(=O)c2cc(-c3ccccc3C(F)(F)F)on2)CC1,train,5,0,1,478815
pos,POS-C014165,COC(=O)C1CCCCC1(C)NC(=O)c1ccc(F)cn1,train,8,0,1,102450
pos,POS-C014166,COC(=O)C1CCCCN1C(=O)c1ccc(OC2CCOCC2)nc1,train,8,0,1,231436
pos,POS-C014167,COC(=O)C1CCCN(C(=O)c2ccc(-c3ccccc3)cc2)C1,train,8,0,1,285706
pos,POS-C014168,COC(=O)C1CCCN1C(=O)c1ccc(OC)c(Br)c1,train,5,0,1,65132
pos,POS-C014169,COC(=O)C1CCCN1C(=O)c1ccnc(OCC2CC2)c1,train,5,0,1,142871
pos,POS-C014172,COC(=O)C1CCN(C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3s2)CC1,train,5,0,1,139607
pos,POS-C014181,COC(=O)C1CCN2C(=O)N(c3cc4c(cc3Cl)OCO4)C(=O)C2C1,train,5,0,1,122583
pos,POS-C014182,COC(=O)C1CCc2nnc(C(=O)N3CCCC3)n2C1,train,8,0,1,49400
pos,POS-C014184,COC(=O)C1CCc2nnc(CNC(=O)c3ccco3)n2C1,train,8,0,1,510185
pos,POS-C014185,COC(=O)C1CCc2nnc(COc3cccc(C(F)(F)F)c3)n2C1,train,8,0,1,126180
pos,POS-C014187,COC(=O)C1CCc2nnc(Cn3nc(C)cc3C)n2C1,train,8,0,1,510862
pos,POS-C014188,COC(=O)C1CCc2nnc([C@H]3OCC[C@H]3c3ccccc3)n2C1,train,8,0,1,221072
pos,POS-C014192,COC(=O)C1CCn2c(nnc2C2Cc3ccccc3O2)C1,train,7,0,1,130979
pos,POS-C014193,COC(=O)C1CCn2c(nnc2CC(C)(C)C)C1,train,6,0,1,51963
pos,POS-C014194,COC(=O)C1CN(C(=O)NCc2ccnc(N3CCN(C)CC3)c2)CCO1,train,5,0,1,236349
pos,POS-C014195,COC(=O)C1CN(C(=O)c2ccnc(OC3CCSC3)c2)C1,train,5,0,1,99671
pos,POS-C014199,COC(=O)C1c2c(oc3cc(CO)cc(O)c3c2=O)C=CC1O,train,5,0,1,122279
pos,POS-C014201,COC(=O)CC(C)Sc1ccc2nnc(-c3ccccc3)n2n1,train,8,0,1,127963
pos,POS-C014202,COC(=O)CC(CCCCCCCCCCCC(CCCCCC(C)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O,train,5,0,1,420506
pos,POS-C014203,COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1,train,8,0,1,269889
pos,POS-C014204,COC(=O)CC1CC(c2ccc(O)cc2)=NO1,train,5,0,1,449719
pos,POS-C014208,COC(=O)CC1CNCCN1C(=O)OC(C)(C)C,train,5,0,1,33355
pos,POS-C014209,COC(=O)CC1c2cc(OC)c(OC)cc2CCN1C(=O)c1cc(C)c2ccccc2n1,train,8,0,1,377264
pos,POS-C014210,COC(=O)CC1c2cccc(F)c2NC(=O)N1c1cc(C(F)(F)F)ccc1OC,train,13,0,2,241330
pos,POS-C014211,COC(=O)CCC(=O)CN,train,10,0,1,428691
pos,POS-C014213,COC(=O)CCC1(C)C(C(C)(C)O)C(O)CC2(C)Oc3c(C)c4c(c(OC)c3CC21)C(=O)OC4,train,8,0,1,389437
pos,POS-C014214,COC(=O)CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O,train,5,0,1,391257
pos,POS-C014215,COC(=O)CCCCC1SCC(NC(=O)c2ccccc2)C1Cl,train,5,0,1,186029
pos,POS-C014216,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,546573
pos,POS-C014217,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,train,5,0,1,232686
pos,POS-C014218,COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,train,8,0,1,536653
pos,POS-C014219,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,495406
pos,POS-C014221,COC(=O)CCCNC(=O)c1ccc(N2CCC(C)=N2)cc1,train,5,0,1,145405
pos,POS-C014222,COC(=O)CCCNC(=O)c1ccc(OCC2CCOCC2)nc1,train,13,0,2,193040
pos,POS-C014223,COC(=O)CCCNC(=O)c1ccnc(OC2CCOCC2)c1,train,9,0,1,148736
pos,POS-C014224,COC(=O)CCCNC(=O)c1cnc(OC2CCOC2)c(Cl)c1,train,5,0,1,102033
pos,POS-C014227,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,326698
pos,POS-C014228,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,train,5,0,1,526145
pos,POS-C014229,COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,train,5,0,1,235057
pos,POS-C014230,COC(=O)CCNC(=O)C(CCSC)NC(=O)c1nc(SC)ncc1Cl,train,5,0,1,107807
pos,POS-C014232,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,494255
pos,POS-C014233,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,8,0,1,317801
pos,POS-C014234,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(OC)cc1,train,5,0,1,317985
pos,POS-C014235,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl,train,5,0,1,479539
pos,POS-C014237,COC(=O)CCS(=O)(=O)NCC(c1ccco1)S(=O)(=O)c1ccc(C)cc1,train,5,0,1,185779
pos,POS-C014238,COC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2NC1=O,train,10,0,2,202820
pos,POS-C014239,COC(=O)CC[C@@]1(C)C(C)=CC(=O)[C@]23COC[C@H]2CCC[C@@H]31,train,9,0,1,235651
pos,POS-C014241,COC(=O)CC[C@H](NC(=O)OC(C)C)C(=O)OC(C)(C)C,train,5,0,1,79750
pos,POS-C014242,COC(=O)CC[C@H](NC(=O)[C@H](CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)OC)C(=O)CF)C(C)C,train,5,0,1,406913
pos,POS-C014244,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,train,16,0,1,153997
pos,POS-C014246,COC(=O)CCn1ccn2nc(-c3ccc(C)c(C)c3)cc2c1=O,train,8,0,1,213845
pos,POS-C014248,COC(=O)CN(c1ccc(CN(c2ccc(OCc3ccc(C)cc3)c(C(=O)OC)c2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O,train,5,0,1,413853
pos,POS-C014250,COC(=O)CN1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1,train,8,0,1,108867
pos,POS-C014251,COC(=O)CN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccccc21,train,8,0,1,525675
pos,POS-C014252,COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,5,0,1,493017
pos,POS-C014253,COC(=O)CNC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC,train,5,0,1,139530
pos,POS-C014254,COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1,train,13,0,1,516360
pos,POS-C014257,COC(=O)COc1ccc(NC(=O)C(C)CN)c2ccccc12,train,8,0,1,524673
pos,POS-C014258,COC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1,train,5,0,1,74868
pos,POS-C014259,COC(=O)COc1cccn2cc(-c3ccc(Cl)cc3)nc12,train,8,0,1,461192
pos,POS-C014260,COC(=O)CSC1CCN(C(=O)CCc2ccc(C(F)(F)F)cc2)C1,train,8,0,1,179111
pos,POS-C014261,COC(=O)CSC1CCN(C(=O)COc2ccc(C)cc2)C1,train,8,0,1,147495
pos,POS-C014262,COC(=O)CSC1CCN(C(=O)Cc2ccccc2Cl)C1,train,5,0,1,513833
pos,POS-C014263,COC(=O)CSC1CCN(C(=O)c2cc3ccccc3o2)C1,train,8,0,1,132821
pos,POS-C014266,COC(=O)CSC1CCN(C(=O)c2ccc3ccccc3n2)C1,train,5,0,1,467987
pos,POS-C014267,COC(=O)CSC1CCN(C(=O)c2cccc(Br)c2)C1,train,5,0,1,454299
pos,POS-C014268,COC(=O)CSC1CCN(S(=O)(=O)Cc2ccccc2)C1,train,5,0,1,74796
pos,POS-C014269,COC(=O)CSc1cc(C)c(C#N)c2nc3ccccc3n12,train,5,0,1,119343
pos,POS-C014270,COC(=O)CSc1cc(C)nc2c(-c3ccccc3)c(C)nn12,train,5,0,1,167407
pos,POS-C014272,COC(=O)CSc1nc(N2CCOCC2)c2ccccc2n1,train,16,0,2,96725
pos,POS-C014273,COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12,train,16,0,2,456244
pos,POS-C014274,COC(=O)CSc1nnc(CNC(=O)c2cccc(C)c2)n1C,train,8,0,1,100959
pos,POS-C014275,COC(=O)C[C@@H](N)c1cccc2ccccc12,train,5,0,1,64777
pos,POS-C014276,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,5,0,1,387519
pos,POS-C014277,COC(=O)C[C@@H]1CCCN(C(=O)OC(C)(C)C)C1,train,5,0,1,53451
pos,POS-C014279,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)O)c2C)-n2c(C)nnc21,train,5,0,1,276232
pos,POS-C014281,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(CO)c2C)-n2c(C)nnc21,train,15,0,2,279240
pos,POS-C014282,COC(=O)C[C@H](N)c1ccc(-c2ccccc2)cc1,train,5,0,1,132481
pos,POS-C014283,COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1,train,8,0,1,269901
pos,POS-C014284,COC(=O)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)CF,train,5,0,1,344948
pos,POS-C014285,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)C(C)C)C2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,train,4,0,1,409454
pos,POS-C014286,COC(=O)C[C@H]1C(C)(C)[C@H](OC(=O)c2ccccc2)C2CC3=C4CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@@]1(C)C2=O,train,4,0,1,555021
pos,POS-C014287,COC(=O)C[C@H]1CN(C(=O)OC(C)(C)C)CCN1,train,5,0,1,33408
pos,POS-C014288,COC(=O)C[C@H]1[C@]2(C)C3=C(C)C(c4ccoc4)C[C@@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23,train,7,0,1,394235
pos,POS-C014289,COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](O)C2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C,train,5,0,1,400003
pos,POS-C014291,COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4,train,14,0,1,400683
pos,POS-C014292,COC(=O)C[C@](O)(CCCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4,train,11,0,1,404095
pos,POS-C014293,COC(=O)Cc1c[nH]c2ccc(OCC(O)CN3CCOCC3)cc12,train,8,0,1,231415
pos,POS-C014294,COC(=O)Cc1cc(=O)n(-c2ccc(C(=O)N3C4CCC3CC4)cc2)[nH]1,train,8,0,1,479701
pos,POS-C014295,COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)[C@@H](C)C2)cc1,train,16,0,1,485113
pos,POS-C014297,COC(=O)Cn1c(C)cc(=O)n2nc(-c3ccccc3Cl)nc12,train,13,0,1,85317
pos,POS-C014301,COC(=O)Cn1ccn2nc(-c3cccc(OC)c3)cc2c1=O,train,8,0,1,124415
pos,POS-C014303,COC(=O)Cn1nc(-c2ccccc2)c2oc3ccccc3c21,train,8,0,1,200361
pos,POS-C014305,COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1,train,5,0,1,332402
pos,POS-C014306,COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1,train,5,0,1,478339
pos,POS-C014307,COC(=O)N/N=C/c1c[n+]([O-])c2ccccc2[n+]1[O-],train,5,0,1,10884
pos,POS-C014309,COC(=O)N1CCC(CNC(=O)Cc2c(F)cccc2Cl)CC1,train,5,0,1,141212
pos,POS-C014313,COC(=O)N1CCC(CNC(=O)c2cc(-c3ccco3)on2)CC1,train,5,0,1,139544
pos,POS-C014314,COC(=O)N1CCC(CNC(=O)c2cc(C3CC3)on2)CC1,train,5,0,1,459975
pos,POS-C014317,COC(=O)N1CCC(CNC(=O)c2ccc3ncsc3c2)CC1,train,5,0,1,139000
pos,POS-C014318,COC(=O)N1CCC(CNS(=O)(=O)c2cn(C)cn2)CC1,train,8,0,1,32746
pos,POS-C014319,COC(=O)N1CCCC(Nc2nnn(C)n2)c2cc(C)cc(C)c21,train,12,0,2,149744
pos,POS-C014323,COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1,train,5,0,1,292121
pos,POS-C014324,COC(=O)N1CCc2ccc(Br)cc2C1C(=O)NCCCN1CCCC1=O,train,5,0,1,263652
pos,POS-C014326,COC(=O)N1CCc2ccc(Br)cc2C1C(=O)Nc1ccc2c(c1)OCO2,train,5,0,1,242412
pos,POS-C014327,COC(=O)N1CCc2ccc(F)cc2C1C(=O)NCc1c(F)cccc1F,train,8,0,1,243131
pos,POS-C014328,COC(=O)N1CCc2ccc(F)cc2C1C(=O)NCc1ccc2c(c1)OCO2,train,8,0,1,279786
pos,POS-C014329,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc(OC(F)F)c1,train,5,0,1,478128
pos,POS-C014331,COC(=O)N1CCc2ccc(NC(=O)COc3ccccc3)cc2C1,train,8,0,1,253109
pos,POS-C014332,COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,train,10,0,2,526195
pos,POS-C014333,COC(=O)N1CCc2ccccc2C1C(=O)N1CCN(S(C)(=O)=O)CC1,train,5,0,1,190632
pos,POS-C014334,COC(=O)N1CCc2ccccc2C1C(=O)NCc1ccncc1,train,7,0,1,213773
pos,POS-C014335,COC(=O)N1CCc2ccccc2C1C(=O)Nc1ccc(F)c(Cl)c1,train,5,0,1,527759
pos,POS-C014336,COC(=O)N=C(S)Nc1ccccc1NC(S)=NC(=O)OC,train,5,0,1,27099
pos,POS-C014337,COC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCNC1,train,16,0,2,150124
pos,POS-C014338,COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1,train,13,0,1,341790
pos,POS-C014340,COC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC,train,5,0,1,66689
pos,POS-C014341,COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1,train,5,0,1,495715
pos,POS-C014342,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,12,0,1,424385
pos,POS-C014344,COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C(C)C,train,5,0,1,32537
pos,POS-C014345,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,16,0,1,499566
pos,POS-C014347,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,train,12,0,1,418243
pos,POS-C014348,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N,train,13,0,1,477967
pos,POS-C014349,COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N,train,8,0,1,243597
pos,POS-C014351,COC(=O)Nc1ccc(C)c(NC(=O)OC)c1,train,5,0,1,448015
pos,POS-C014353,COC(=O)Nc1ccc(NC(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)cc1,train,8,0,1,348740
pos,POS-C014354,COC(=O)Nc1ccc(S(=O)(=O)N2CCCN(C3CCOC3)CC2)cc1,train,7,0,1,526601
pos,POS-C014355,COC(=O)Nc1cccc(Oc2cc(=O)n(C)c(=O)n2C)c1,train,5,0,1,64405
pos,POS-C014356,COC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1,train,8,0,1,200385
pos,POS-C014357,COC(=O)Nc1nc(SCc2cccc(C(F)(F)F)c2)n[nH]1,train,13,0,2,505296
pos,POS-C014358,COC(=O)Nc1nc2ccc(C(=O)c3ccc(F)cc3)cc2[nH]1,train,13,0,1,460817
pos,POS-C014359,COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1,train,13,0,1,119382
pos,POS-C014361,COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1,train,5,0,1,86065
pos,POS-C014362,COC(=O)Nc1nc2ccc([S+]([O-])c3ccccc3)cc2[nH]1,train,5,0,1,512474
pos,POS-C014365,COC(=O)OCOc1c2n(ccc1=O)N([C@@H]1c3ccccc3SCc3c1ccc(F)c3F)[C@@H]1COCCN1C2=O,train,8,0,1,390927
pos,POS-C014366,COC(=O)[C@@H](Cc1c[nH]n(C)c1=O)NC(=O)C1Cc2ccccc2C1,train,8,0,1,221558
pos,POS-C014370,COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1,train,5,0,1,398245
pos,POS-C014371,COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1snnc1-c1ccc(OC)cc1,train,5,0,1,280395
pos,POS-C014372,COC(=O)[C@@H](N)CCCN=C(N)N[N+](=O)[O-],train,5,0,1,432051
pos,POS-C014374,COC(=O)[C@@H](N)Cc1cnc[nH]1,train,5,0,1,431367
pos,POS-C014377,COC(=O)[C@@H](NS(=O)(=O)c1cnc(-c2ccccc2)o1)C(C)C,train,8,0,1,99782
pos,POS-C014379,COC(=O)[C@@H](O)c1c(C)nc2ccccc2c1Cl,train,8,0,1,37936
pos,POS-C014380,COC(=O)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@]23O[C@@H]2C[C@@]2(C)[C@@H](CC[C@@]24CCC(=O)O4)[C@H]13,train,10,0,1,370800
pos,POS-C014381,COC(=O)[C@@H]1CCNC[C@H]1c1ccc(Cl)cc1,train,5,0,1,44986
pos,POS-C014382,COC(=O)[C@@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1C(=O)OCc1ccccc1,train,5,0,1,268594
pos,POS-C014383,COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C(c1cc(C)no1)C(C)C,train,16,0,1,110773
pos,POS-C014384,COC(=O)[C@@H]1C[C@@H](O)CN1C(=O)C1CCN(C2CC2)CC1,train,5,0,1,113619
pos,POS-C014385,COC(=O)[C@@H]1C[C@@H](Oc2nc3cc(OC)ccc3nc2Cl)CN1,train,13,0,2,92160
pos,POS-C014386,COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C,train,5,0,1,493120
pos,POS-C014387,COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O,train,24,0,1,321609
pos,POS-C014388,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(=CC[C@@H]4[C@@]5(C)C[C@H](O)[C@H](O[C@@H]6OC[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)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1,train,5,0,1,423957
pos,POS-C014390,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)/C=C(\C)C(C)C)[C@@H]24,train,5,0,1,400276
pos,POS-C014391,COC(=O)[C@@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24,train,5,0,1,496114
pos,POS-C014393,COC(=O)[C@H](C)NC(=O)c1cc(C)n(-c2cccc(F)c2)n1,train,8,0,1,92892
pos,POS-C014396,COC(=O)[C@H](CC(C)C)NC(=O)N1CCc2c([nH]c3ccccc23)C1,train,5,0,1,267145
pos,POS-C014397,COC(=O)[C@H](CC1C=NC=N1)NCC12CC3CC(CC(C3)C1)C2,train,8,0,1,235832
pos,POS-C014399,COC(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1,train,16,0,1,78386
pos,POS-C014401,COC(=O)[C@H](CCSC)NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21,train,5,0,1,547344
pos,POS-C014402,COC(=O)[C@H](CCSC)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1,train,5,0,1,297089
pos,POS-C014403,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12,train,8,0,1,353557
pos,POS-C014404,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2cc(F)ccc12,train,7,0,1,541656
pos,POS-C014405,COC(=O)[C@H](CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12,train,8,0,1,486791
pos,POS-C014406,COC(=O)[C@H](CCSC)NC(=O)c1cc2ccccc2n1Cc1ccccc1,train,5,0,1,337658
pos,POS-C014407,COC(=O)[C@H](CCSC)NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C,train,8,0,1,380013
pos,POS-C014408,COC(=O)[C@H](CCSC)NC(=O)c1cccc(-n2cccc2)c1,train,5,0,1,180136
pos,POS-C014409,COC(=O)[C@H](CCSC)NC(=O)c1cnn(-c2ccc(Cl)cc2)c1-n1cccc1,train,5,0,1,284166
pos,POS-C014410,COC(=O)[C@H](CCSC)NC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1,train,7,0,1,284647
pos,POS-C014411,COC(=O)[C@H](CCSC)NC(=O)c1cnn(-c2ccc(F)cc2F)c1-n1cccc1,train,8,0,1,281673
pos,POS-C014414,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1,train,8,0,1,550966
pos,POS-C014415,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1Cc2ccccc2C1=O,train,5,0,1,332888
pos,POS-C014416,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CSCc1nc(=O)c2ccccc2[nH]1,train,8,0,1,351358
pos,POS-C014417,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O,train,8,0,1,365866
pos,POS-C014420,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1-n1cnnn1,train,5,0,1,276245
pos,POS-C014422,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1-n1cnnn1,train,5,0,1,278632
pos,POS-C014423,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(C)=O,train,5,0,1,66580
pos,POS-C014424,COC(=O)[C@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,train,12,0,1,543498
pos,POS-C014426,COC(=O)[C@H](Cc1cccc(C(=N)N)c1)[C@@H](C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1,train,6,0,1,377475
pos,POS-C014427,COC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1,train,5,0,1,552893
pos,POS-C014428,COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O,train,5,0,1,490153
pos,POS-C014429,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)CC1,train,8,0,1,388266
pos,POS-C014430,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,train,8,0,1,398547
pos,POS-C014431,COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,train,8,0,1,553022
pos,POS-C014432,COC(=O)[C@H](Cc1ccccc1)NC(=O)NCCNC(=O)OC(C)(C)C,train,5,0,1,236214
pos,POS-C014433,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O,train,8,0,1,71872
pos,POS-C014436,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(C)C)nc2c1c(C)nn2C,train,8,0,1,341221
pos,POS-C014438,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2c1c(C)nn2C,train,5,0,1,287764
pos,POS-C014439,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C)nc2onc(C)c12,train,5,0,1,533797
pos,POS-C014440,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(F)ccc1-n1cnnn1,train,5,0,1,203763
pos,POS-C014441,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1-n1cnnn1,train,5,0,1,203758
pos,POS-C014442,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(-n2cnnn2)c1,train,5,0,1,208004
pos,POS-C014443,COC(=O)[C@H](Cc1ccccc1)NC(C)=O,train,5,0,1,28391
pos,POS-C014446,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sc(OC(C)=O)cc2C1,train,8,0,1,209136
pos,POS-C014447,COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,train,29,0,1,125896
pos,POS-C014448,COC(=O)[C@H]1CCS[C@@H]2C[C@]3(CCCN3C(=O)OC(C)(C)C)C(=O)N12,train,10,0,1,195716
pos,POS-C014449,COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1N,train,5,0,1,33393
pos,POS-C014450,COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1,train,5,0,1,33373
pos,POS-C014452,COC(=O)[C@H]1CNC[C@@H]1c1cncn1C,train,5,0,1,4900
pos,POS-C014453,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,8,0,1,544914
pos,POS-C014454,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,8,0,1,365961
pos,POS-C014455,COC(=O)[C@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,332155
pos,POS-C014456,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,5,0,1,496809
pos,POS-C014457,COC(=O)[C@H]1[C@@H](O)[C@@]2(O)c3c(OC)cc(OC)cc3O[C@@]2(c2ccc(OC)cc2)[C@@H]1c1ccccc1,train,5,0,1,398503
pos,POS-C014458,COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC,train,8,0,1,415150
pos,POS-C014460,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,16,0,1,410779
pos,POS-C014462,COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1,train,8,0,1,406867
pos,POS-C014464,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,9,0,2,181952
pos,POS-C014466,COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,train,4,0,1,411449
pos,POS-C014468,COC(=O)c1[nH]c(=O)c2ccccc2c1-c1ccc[nH]1,train,8,0,1,84032
pos,POS-C014469,COC(=O)c1[nH]c(C)c(C(O)=C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C,train,8,0,1,552971
pos,POS-C014470,COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2cccc(C)c2)C(C)C1,train,8,0,1,388253
pos,POS-C014471,COC(=O)c1[nH]ncc1NC(=O)[C@H](C)c1ccccc1,train,5,0,1,454168
pos,POS-C014472,COC(=O)c1[nH]ncc1NC(=O)c1ccc2c(c1)CCC=C2,train,5,0,1,124305
pos,POS-C014473,COC(=O)c1[nH]ncc1NC(=O)c1ccc2cc[nH]c2c1,train,5,0,1,58223
pos,POS-C014474,COC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1N,train,5,0,1,202639
pos,POS-C014477,COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCCc3c[nH]c4ccc(C)cc34)CC2)c1C,train,5,0,1,395355
pos,POS-C014479,COC(=O)c1c(C)cc(O)c(C)c1OC1C(=O)C(C)=C(O)C(O)C1(C)OC,train,5,0,1,266420
pos,POS-C014480,COC(=O)c1c(C)cc(OC2=C(C)C(=O)C(O)C(C)(OC)C2O)c(C)c1O,train,5,0,1,266415
pos,POS-C014481,COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O,train,8,0,1,483433
pos,POS-C014482,COC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3cccs3)cc12,train,5,0,1,336962
pos,POS-C014484,COC(=O)c1c(N)sc2c1CC(C)(C)NC2(C)C,train,8,0,1,51038
pos,POS-C014485,COC(=O)c1c(NC(=O)C(C)SCc2ccccc2)sc2c1CCCC2,train,8,0,1,291234
pos,POS-C014486,COC(=O)c1c(NC(=O)C2CC2)sc2c1CCN(C(=O)OC)C2,train,5,0,1,99818
pos,POS-C014487,COC(=O)c1c(NC(=O)CCCC(=O)O)sc2c1CCCCC2,train,5,0,1,520484
pos,POS-C014490,COC(=O)c1c(NC(=O)CNC2CCCCC2)sc2c1CCC2,train,8,0,1,192810
pos,POS-C014491,COC(=O)c1c(NC(=O)CNCc2cccnc2)sc2c1CCC2,train,8,0,1,176222
pos,POS-C014492,COC(=O)c1c(NC(=O)CSc2ncn[nH]2)sc2c1CCC2,train,5,0,1,42417
pos,POS-C014494,COC(=O)c1c(NC(=O)Cc2cccs2)sc2c1CCCC2,train,5,0,1,132702
pos,POS-C014495,COC(=O)c1c(NC(=O)NCCCC(C)C)nc2n1CCOC2,train,8,0,1,460440
pos,POS-C014496,COC(=O)c1c(NC(=O)Nc2cccc(Cl)c2)sc(C)c1C,train,5,0,1,89349
pos,POS-C014497,COC(=O)c1c(NC(=O)c2c(C)nn(C)c2C)sc(C)c1C,train,8,0,1,459299
pos,POS-C014499,COC(=O)c1c(NC(=O)c2cc(C)no2)sc2c1CC(C)(C)NC2(C)C,train,16,0,1,228660
pos,POS-C014501,COC(=O)c1c(NC(=O)c2ccco2)sc(C(=O)N(C)C)c1C,train,5,0,1,93919
pos,POS-C014502,COC(=O)c1c(NC(=O)c2ccco2)sc2c1CCN(C(C)C)C2,train,8,0,1,180465
pos,POS-C014504,COC(=O)c1c(NC(=O)c2ccncc2)sc2c1CCCC2,train,5,0,1,127430
pos,POS-C014505,COC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCN(C(C)C)C2,train,8,0,1,285078
pos,POS-C014507,COC(=O)c1c(NC(=S)NC(=O)C(C)(C)C)sc2c1CCC2,train,5,0,1,105910
pos,POS-C014508,COC(=O)c1c(NC(=S)NC(=O)C2CC2)sc2c1CCCC2,train,5,0,1,99480
pos,POS-C014509,COC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CCC2,train,7,0,1,523820
pos,POS-C014510,COC(=O)c1c(NC2CCCCC2)c2cccc(Cl)c2[nH]c1=O,train,16,0,2,174060
pos,POS-C014511,COC(=O)c1c(NCCC(C)C)c2cccc(Cl)c2[nH]c1=O,train,8,0,1,518639
pos,POS-C014512,COC(=O)c1c(NCCN2CCCc3ccccc32)c2cc(F)ccc2[nH]c1=O,train,8,0,1,333762
pos,POS-C014513,COC(=O)c1c(NCc2c(C)noc2C)c2cccc(Cl)c2[nH]c1=O,train,8,0,1,522490
pos,POS-C014515,COC(=O)c1c(O)cc(C(C)(C)C)n(-c2ccccc2)c1=O,train,8,0,1,468918
pos,POS-C014516,COC(=O)c1c(O)cc(C)cc1Oc1c(OC)cc(O)cc1C(=O)O,train,5,0,1,165883
pos,POS-C014517,COC(=O)c1c(OC)c(=O)c(C(=O)O)cn1CC(OC)OC,train,5,0,1,48242
pos,POS-C014518,COC(=O)c1c(SC)nn(-c2nc3c(C)cccc3s2)c1C,train,4,0,1,90672
pos,POS-C014520,COC(=O)c1c[nH]c2c(c1=O)CNCC2,train,5,0,1,446799
pos,POS-C014521,COC(=O)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12,train,16,0,2,167669
pos,POS-C014523,COC(=O)c1cc(-c2ccccc2)sc1NC(=O)C1CCCC1,train,5,0,1,215556
pos,POS-C014524,COC(=O)c1cc(Br)cn1CC(F)(F)CN,train,8,0,1,439871
pos,POS-C014527,COC(=O)c1cc(C(C)C)nc2c1c(C)nn2C1CCS(=O)(=O)C1,train,8,0,1,145991
pos,POS-C014529,COC(=O)c1cc(C(F)(F)F)nc(SCc2cccs2)c1C#N,train,5,0,1,511928
pos,POS-C014530,COC(=O)c1cc(C)ccc1Oc1cc(=O)n(C)c(=O)n1C,train,8,0,1,457419
pos,POS-C014533,COC(=O)c1cc(C)sc1NC(=O)c1ccc(OC2CCCC2)cc1,train,5,0,1,257759
pos,POS-C014534,COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1,train,4,0,1,552529
pos,POS-C014537,COC(=O)c1cc(NC(=O)NCC2(C(C)C)CC2)n(C)n1,train,8,0,1,78240
pos,POS-C014538,COC(=O)c1cc(O)cc(O)c1C(=O)c1c(O)cc(C)cc1O,train,5,0,1,122274
pos,POS-C014541,COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1(C)Cc2cc(Cl)ccc2C(=O)O1,train,5,0,1,307967
pos,POS-C014542,COC(=O)c1cc(OC)c(OC)cc1NC(=O)NCCc1c[nH]c2ccc(OC)cc12,train,5,0,1,339847
pos,POS-C014543,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cc(C)oc1C,train,5,0,1,178206
pos,POS-C014546,COC(=O)c1cc(OC)c(OC)cc1NC(=S)N1CCCCC1,train,5,0,1,464105
pos,POS-C014548,COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(OC)cc2c(c1O)C1CCC(O)C(C)(O2)O1,train,5,0,1,367661
pos,POS-C014549,COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(OC)cc2c(c1O)C1CCCC(C)(O2)O1,train,8,0,1,367827
pos,POS-C014550,COC(=O)c1cc(OC)cc(OC)c1C(=O)c1coc(CC(C)OC)c(OC)c1=O,train,8,0,1,319254
pos,POS-C014552,COC(=O)c1cc(OCc2ccccc2C)c2cc(OC)ccc2n1,train,5,0,1,281023
pos,POS-C014553,COC(=O)c1cc(OCc2ccccc2F)c2cc(C)ccc2n1,train,8,0,1,532804
pos,POS-C014554,COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2ccc3c(c2)OCCO3)cn1C,train,8,0,1,290044
pos,POS-C014555,COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2CCCC3)cn1C,train,8,0,1,342273
pos,POS-C014556,COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3ccc(OC)cc3s2)cn1C,train,5,0,1,287971
pos,POS-C014558,COC(=O)c1cc2[nH]c(C(=O)N3Cc4cnn(C)c4C3)cc2s1,train,5,0,1,88478
pos,POS-C014559,COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccnc(N)n2)n1,train,16,0,2,158160
pos,POS-C014560,COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccc(Br)cc1F,train,5,0,1,116797
pos,POS-C014561,COC(=O)c1cc2c(ncn2C)c(F)c1Nc1ccccc1F,train,5,0,1,515694
pos,POS-C014562,COC(=O)c1cc2cc(CNCCn3ccnc3)sc2[nH]1,train,8,0,1,67049
pos,POS-C014563,COC(=O)c1cc2cc(NC(=O)CCC3CCNCC3)ccc2o1,train,8,0,1,224793
pos,POS-C014564,COC(=O)c1ccc(-c2ccc(CNCc3ccco3)o2)cc1,train,5,0,1,208326
pos,POS-C014565,COC(=O)c1ccc(-c2nc(CN3CCOC(C4CCCO4)C3)cs2)cc1,train,8,0,1,292593
pos,POS-C014566,COC(=O)c1ccc(-n2c(C)nc3ccc(OC)cc3c2=O)cc1,train,6,0,1,204465
pos,POS-C014568,COC(=O)c1ccc(C(=O)N(CCc2cccs2)C2CC2)cc1,train,5,0,1,215569
pos,POS-C014569,COC(=O)c1ccc(C(=O)N(Cc2ccco2)c2nc3ccccc3s2)cc1,train,5,0,1,303698
pos,POS-C014571,COC(=O)c1ccc(C(=O)N2C3CCC2CC(OC)C3)cc1,train,8,0,1,185740
pos,POS-C014572,COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1,train,13,0,1,453949
pos,POS-C014573,COC(=O)c1ccc(C(=O)N2CC(Oc3cccnc3)C2)cc1,train,8,0,1,466799
pos,POS-C014576,COC(=O)c1ccc(C(=O)N2CCCC(Oc3ncccn3)C2)cc1,train,5,0,1,214011
pos,POS-C014577,COC(=O)c1ccc(C(=O)N2CCCN(C3CCSC3)CC2)cc1,train,8,0,1,231060
pos,POS-C014578,COC(=O)c1ccc(C(=O)NC(C)Cc2ccc3c(c2)CCO3)cc1,train,5,0,1,285896
pos,POS-C014579,COC(=O)c1ccc(C(=O)NC2CCN(c3nccs3)C2)cc1,train,8,0,1,131103
pos,POS-C014580,COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,train,5,0,1,538156
pos,POS-C014583,COC(=O)c1ccc(C(=O)NCC2(O)CCc3ccccc3C2)cc1,train,5,0,1,285919
pos,POS-C014584,COC(=O)c1ccc(C(=O)NCCc2csc(-n3nc(C)cc3C)n2)cc1,train,8,0,1,254211
pos,POS-C014585,COC(=O)c1ccc(C(=O)NCCn2cc(-c3ccco3)cn2)cc1,train,8,0,1,207697
pos,POS-C014586,COC(=O)c1ccc(C(=O)NCc2cc(C3CC3)n(C)n2)cc1,train,8,0,1,175703
pos,POS-C014587,COC(=O)c1ccc(C(=O)NCc2ccc(-c3ccnn3C)o2)cc1,train,8,0,1,207684
pos,POS-C014588,COC(=O)c1ccc(C(=O)NCc2nn(C)c3c2COCC3)cc1,train,8,0,1,176442
pos,POS-C014592,COC(=O)c1ccc(C(=O)Nc2cnn(C3CCOCC3)c2)cc1,train,8,0,1,176450
pos,POS-C014593,COC(=O)c1ccc(C(=O)Nc2cnn(CC3CCCCO3)c2)cc1,train,8,0,1,221703
pos,POS-C014595,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c1,train,5,0,1,496602
pos,POS-C014596,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(SC)cc2OC)c1,train,4,0,1,251133
pos,POS-C014598,COC(=O)c1ccc(C)c(NC(=O)C2COc3ccccc3O2)c1,train,5,0,1,208517
pos,POS-C014599,COC(=O)c1ccc(C2CCNCC2)cc1,train,8,0,1,452266
pos,POS-C014600,COC(=O)c1ccc(CN(c2cccc(C)c2)S(=O)(=O)c2cccn3c(C)nnc23)o1,train,8,0,1,309204
pos,POS-C014601,COC(=O)c1ccc(CN2CCC(c3nnc(C(C)C)o3)CC2)o1,train,8,0,1,526218
pos,POS-C014602,COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1,train,8,0,1,487531
pos,POS-C014605,COC(=O)c1ccc(COc2coc(CN3CCN(c4ccccc4F)CC3)cc2=O)o1,train,8,0,1,352115
pos,POS-C014606,COC(=O)c1ccc(CSc2n[nH]c(=O)c3cc(-c4ccco4)nn23)o1,train,5,0,1,117676
pos,POS-C014607,COC(=O)c1ccc(CSc2nc(=O)c3ccccc3[nH]2)cc1,train,8,0,1,159777
pos,POS-C014608,COC(=O)c1ccc(CSc2nc(=O)n3cccc(C)c3n2)cc1,train,5,0,1,162377
pos,POS-C014609,COC(=O)c1ccc(CSc2nc(C(F)F)cc(C)c2C#N)o1,train,5,0,1,83509
pos,POS-C014610,COC(=O)c1ccc(CSc2nc(C)cc(C)c2C#N)cc1,train,5,0,1,164550
pos,POS-C014612,COC(=O)c1ccc(CSc2nc3sc4c(c3c(=O)n2C)CCC4)cc1,train,5,0,1,246480
pos,POS-C014613,COC(=O)c1ccc(CSc2ncc(CO)n2Cc2ccccc2)o1,train,5,0,1,529148
pos,POS-C014615,COC(=O)c1ccc(Cn2c(-c3nnco3)cc3ccccc32)cc1,train,5,0,1,240326
pos,POS-C014617,COC(=O)c1ccc(Cn2cnc(-c3ccc(C)cc3)cc2=O)o1,train,8,0,1,204500
pos,POS-C014618,COC(=O)c1ccc(Cn2nc(-c3ccccc3)c3sc(N4CCCC4)nc3c2=O)cc1,train,5,0,1,363976
pos,POS-C014619,COC(=O)c1ccc(Cn2nc(C3CC3)c3cnn(-c4ccc(F)cc4)c3c2=O)o1,train,5,0,1,304209
pos,POS-C014620,COC(=O)c1ccc(Cn2nc(C3CC3)n(-c3ccccc3)c2=O)o1,train,8,0,1,207643
pos,POS-C014621,COC(=O)c1ccc(Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(C)c2=O)cc1,train,5,0,1,232025
pos,POS-C014624,COC(=O)c1ccc(N2CCN(C(=O)c3cn[nH]c3C3CCCO3)C(C)C2)cc1,train,8,0,1,322142
pos,POS-C014627,COC(=O)c1ccc(N=C2SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1,train,5,0,1,336413
pos,POS-C014628,COC(=O)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1,train,5,0,1,132921
pos,POS-C014629,COC(=O)c1ccc(NC(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1,train,5,0,1,99823
pos,POS-C014631,COC(=O)c1ccc(NC(=O)CCCn2nc(-c3cccc(OC)c3)ccc2=O)cc1,train,5,0,1,352573
pos,POS-C014632,COC(=O)c1ccc(NC(=O)CCc2ccc3c(c2)CCO3)cc1,train,5,0,1,251002
pos,POS-C014635,COC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCCC4)ncc3c2=O)cc1,train,5,0,1,283670
pos,POS-C014636,COC(=O)c1ccc(NC(=O)Nc2c3c(nn2C)CSC3)cc1,train,8,0,1,457720
pos,POS-C014637,COC(=O)c1ccc(NC(=O)c2cc(N3CCCCC3)ncn2)cc1,train,8,0,1,219150
pos,POS-C014638,COC(=O)c1ccc(NC(=O)c2ccc3nc(C)sc3c2)cc1,train,5,0,1,159751
pos,POS-C014640,COC(=O)c1ccc(Nc2ccnc3c2c(=O)n(C)c(=O)n3C)cc1,train,10,0,2,165346
pos,POS-C014641,COC(=O)c1ccc(Nc2nc(Nc3cccc(OC)c3)nc(N3CCOCC3)n2)cc1,train,6,0,1,338569
pos,POS-C014642,COC(=O)c1ccc(O)cn1,train,5,0,1,433593
pos,POS-C014643,COC(=O)c1ccc(OC(=O)CCCCCCC(=O)NO)cc1,train,5,0,1,147606
pos,POS-C014644,COC(=O)c1ccc(OC)c(-c2c(OC)cc(OC)cc2OC)c1,train,8,0,1,530261
pos,POS-C014645,COC(=O)c1ccc(OC)c(CN2C=NS(=O)(=O)c3ccc(C)cc32)c1,train,5,0,1,211050
pos,POS-C014646,COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCCN(C3CCSC3)CC2)c1,train,8,0,1,235067
pos,POS-C014648,COC(=O)c1ccc(OC)c(S(=O)(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,train,8,0,1,236240
pos,POS-C014650,COC(=O)c1ccc(OCCN2CCCC(c3nnc(C)s3)C2)c(Cl)c1,train,5,0,1,223392
pos,POS-C014651,COC(=O)c1ccc(Oc2ccnc3cc(Cl)ccc23)cc1,train,6,0,1,156606
pos,POS-C014653,COC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1,train,16,0,1,67290
pos,POS-C014655,COC(=O)c1ccc(S(=O)(=O)CC(=O)NC2CC2)cc1,train,5,0,1,44734
pos,POS-C014657,COC(=O)c1ccc(S(=O)(=O)N2CCC(Oc3ccc4ccccc4n3)C2)cc1,train,5,0,1,308846
pos,POS-C014658,COC(=O)c1ccc(S(=O)(=O)N2CCN(C)CC2)nc1C,train,8,0,1,50395
pos,POS-C014659,COC(=O)c1ccc(S(=O)(=O)N2CCn3nccc3C2)cc1,train,8,0,1,64341
pos,POS-C014660,COC(=O)c1ccc(S(=O)(=O)NC2CCCNC2C)cc1OC,train,8,0,1,514762
pos,POS-C014661,COC(=O)c1ccc(S(=O)(=O)NCCc2cc(C)n(C)n2)cc1,train,8,0,1,103473
pos,POS-C014662,COC(=O)c1ccc(S(=O)(=O)NCc2cnn3c2CCCC3)cc1,train,8,0,1,139417
pos,POS-C014663,COC(=O)c1ccc(S(=O)(=O)Nc2cc(C)nn2-c2ccccc2)cc1OC,train,8,0,1,249743
pos,POS-C014664,COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cc2nc(C3CC3)no2)cc1,train,5,0,1,280460
pos,POS-C014665,COC(=O)c1ccc([C@H]2c3[nH]c4ccccc4c3C[C@H](C(=O)OC)N2C(=O)CCl)cc1,train,5,0,1,349626
pos,POS-C014667,COC(=O)c1ccc2c(=O)n(-c3cc(F)cc(F)c3)c(N3CCOCC3)nc2c1,train,5,0,1,481476
pos,POS-C014669,COC(=O)c1ccc2c(=O)n(-c3ccc(Cl)cc3)c(N3CCN(C4CCCCC4)CC3)nc2c1,train,8,0,1,386718
pos,POS-C014673,COC(=O)c1ccc2c(Br)cccc2n1,train,5,0,1,19770
pos,POS-C014674,COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1,train,27,0,1,408914
pos,POS-C014675,COC(=O)c1ccc2c(I)n(C)nc2c1,train,8,0,1,9155
pos,POS-C014677,COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N(C)C(=O)CN2CCN(C)CC2)cc1)c1ccccc1,train,8,0,1,408948
pos,POS-C014678,COC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1,train,8,0,1,375041
pos,POS-C014679,COC(=O)c1ccc2c(ccn2S(=O)(=O)c2ccccc2)n1,train,8,0,1,84174
pos,POS-C014680,COC(=O)c1ccc2nc(C3CCN(c4ncnc5[nH]cc(Cl)c45)CC3)[nH]c2c1,train,5,0,1,279296
pos,POS-C014684,COC(=O)c1ccc2nccc(N3CCCC3)c2c1,train,6,0,1,93279
pos,POS-C014687,COC(=O)c1cccc(C(=O)N2CCOc3ccccc3C2C)n1,train,8,0,1,210749
pos,POS-C014688,COC(=O)c1cccc(C(=O)NC(=S)NCc2cccnc2)c1,train,8,0,1,516425
pos,POS-C014689,COC(=O)c1cccc(C(=O)NC2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)c1,train,5,0,1,334661
pos,POS-C014692,COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1,train,8,0,1,483333
pos,POS-C014695,COC(=O)c1cccc(NC(=O)CCCOc2ccc(C)cc2C)c1,train,8,0,1,291374
pos,POS-C014696,COC(=O)c1cccc(NC(=O)CCc2cccc3[nH]ccc23)c1,train,8,0,1,246349
pos,POS-C014697,COC(=O)c1cccc(NC(=O)CNC2(C(N)=O)CCCCC2)n1,train,8,0,1,149583
pos,POS-C014700,COC(=O)c1cccc(NC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1,train,8,0,1,352315
pos,POS-C014701,COC(=O)c1cccc(Oc2ncnc3sc(-c4ccccc4)cc23)c1,train,5,0,1,274116
pos,POS-C014702,COC(=O)c1cccc2n[nH]c(I)c12,train,5,0,1,444715
pos,POS-C014707,COC(=O)c1ccccc1C(=O)N1CCC(S(C)(=O)=O)C1,train,5,0,1,70551
pos,POS-C014708,COC(=O)c1ccccc1C(=O)N1CCC(n2cc(C3CC3)nn2)C1,train,13,0,1,219022
pos,POS-C014710,COC(=O)c1ccccc1C(=O)N1CCCC(Oc2ncc(Cl)cn2)C1,train,8,0,1,208955
pos,POS-C014711,COC(=O)c1ccccc1C(=O)N1CCCC1c1nc(C)no1,train,5,0,1,131316
pos,POS-C014712,COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1,train,8,0,1,340381
pos,POS-C014713,COC(=O)c1ccccc1N,train,5,0,1,438887
pos,POS-C014714,COC(=O)c1ccccc1N(C)C(=O)CN1CCCC(O)(C(N)=O)C1,train,8,0,1,526231
pos,POS-C014715,COC(=O)c1ccccc1N(C)C(=O)c1ccnc(OCC2CC2)c1,train,8,0,1,253156
pos,POS-C014716,COC(=O)c1ccccc1N(C)C(=O)c1nc(SC)ncc1Cl,train,5,0,1,86915
pos,POS-C014718,COC(=O)c1ccccc1NC(=O)C1CCC(C)(C(=O)O)C1(C)C,train,5,0,1,230009
pos,POS-C014721,COC(=O)c1ccccc1NC(=O)CN1CCC(N2CCCC2)CC1,train,8,0,1,536443
pos,POS-C014722,COC(=O)c1ccccc1NC(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,train,8,0,1,391891
pos,POS-C014723,COC(=O)c1ccccc1NC(=O)CNCn1cnc2ccccc21,train,8,0,1,529446
pos,POS-C014724,COC(=O)c1ccccc1NC(=O)COc1ccc(C2CCCCC2)cc1,train,5,0,1,340407
pos,POS-C014725,COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N,train,5,0,1,466221
pos,POS-C014726,COC(=O)c1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1C1CCCC1,train,5,0,1,494843
pos,POS-C014727,COC(=O)c1ccccc1NC(=O)CSc1nccc(C)n1,train,5,0,1,90760
pos,POS-C014728,COC(=O)c1ccccc1NC(=O)Cc1noc2ccccc12,train,5,0,1,159831
pos,POS-C014729,COC(=O)c1ccccc1NC(=O)N[C@@H](CCSC)C(=O)OC,train,2,0,1,106239
pos,POS-C014730,COC(=O)c1ccccc1NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OC,train,5,0,1,486906
pos,POS-C014731,COC(=O)c1ccccc1NC(=O)c1c[nH]c2ccccc12,train,8,0,1,159634
pos,POS-C014733,COC(=O)c1ccccc1NC(=O)c1ccc(OCC(C)C)cc1,train,5,0,1,257650
pos,POS-C014734,COC(=O)c1ccccc1NC(=O)c1ccnc(OC2CCOC2)c1,train,5,0,1,472792
pos,POS-C014735,COC(=O)c1ccccc1NC(=O)c1ncn(-c2ccccc2)n1,train,8,0,1,522060
pos,POS-C014736,COC(=O)c1ccccc1NC(=O)c1oc2ccccc2c1C,train,4,0,1,527670
pos,POS-C014737,COC(=O)c1ccccc1NC(=S)NC(=O)C1CCCCC1,train,5,0,1,142690
pos,POS-C014738,COC(=O)c1ccccc1NC(=S)NC(=O)CCc1ccccc1,train,5,0,1,210628
pos,POS-C014739,COC(=O)c1ccccc1Nc1c(-c2ccccc2)nc2cnc(Br)cn12,train,5,0,1,274284
pos,POS-C014740,COC(=O)c1ccccc1OC(=Nc1ccc(C)cc1)c1ccccc1,train,8,0,1,330872
pos,POS-C014741,COC(=O)c1ccccc1S(=O)(=O)NNc1ccc(Cl)nn1,train,13,0,2,22380
pos,POS-C014742,COC(=O)c1ccccc1SCC(=O)Nc1cc(C)on1,train,5,0,1,61755
pos,POS-C014744,COC(=O)c1ccccc1SCc1nc2ccccc2nc1C,train,16,0,1,203907
pos,POS-C014749,COC(=O)c1ccsc1NC(=O)c1ccnc(OCC2CC2)c1,train,5,0,1,127671
pos,POS-C014751,COC(=O)c1cn(CC(=O)N2CCCCCC2)c2ccccc12,train,8,0,1,224520
pos,POS-C014753,COC(=O)c1cn(CC(=O)Nc2cccc(C)c2C)c2ccccc12,train,5,0,1,538440
pos,POS-C014755,COC(=O)c1cn2nc(-c3ccc(F)c(C)c3)cc(C(C)C)c2n1,train,16,0,2,209522
pos,POS-C014757,COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)C[C@H]2C)cn1,train,13,0,1,494098
pos,POS-C014758,COC(=O)c1cnc(NC(=O)C(C)C2CC2)c(O)c1,train,8,0,1,45602
pos,POS-C014764,COC(=O)c1cncc(C(=O)N2CCC(C(O)c3ccccc3C)CC2)c1,train,8,0,1,317720
pos,POS-C014765,COC(=O)c1cncc(N2CCN(C(=O)OC(C)(C)C)CC2)n1,train,5,0,1,111244
pos,POS-C014766,COC(=O)c1cnn(-c2cc(Nc3c(F)cccc3F)ncn2)c1C,train,6,0,1,118897
pos,POS-C014768,COC(=O)c1cnn(CC(=O)NC2(c3ccc(OC(F)(F)F)cc3)CC2)c1,train,5,0,1,522538
pos,POS-C014769,COC(=O)c1cnn2c(C(F)(F)F)cc(-c3ccco3)nc12,train,5,0,1,54292
pos,POS-C014771,COC(=O)c1coc(S(=O)(=O)NC2CCCCC2CN)c1,train,5,0,1,51253
pos,POS-C014772,COC(=O)c1csc(NC(=O)C2(C)CCN(C(C)=O)C2)c1,train,5,0,1,71784
pos,POS-C014774,COC(=O)c1n[nH]c2c1CN(C(=O)c1ccccc1F)CC2,train,5,0,1,87673
pos,POS-C014775,COC(=O)c1n[nH]c2ccc(C(=O)N3CCCC3)cc12,train,5,0,1,454178
pos,POS-C014776,COC(=O)c1nc(C(C)(C)NC(=O)OCc2ccccc2)n(C)c(=O)c1O,train,8,0,1,221777
pos,POS-C014777,COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)CC2,train,5,0,1,245468
pos,POS-C014778,COC(=O)c1nc(C)c2cc(Oc3ccccc3)ccc2c1O,train,8,0,1,527654
pos,POS-C014779,COC(=O)c1nc(CCNC(=O)C(C)C2CC2)sc1C,train,8,0,1,75329
pos,POS-C014782,COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br,train,9,0,2,446973
pos,POS-C014784,COC(=O)c1nccc(NCCNC(=O)CC2CCCCC2)n1,train,8,0,1,464712
pos,POS-C014785,COC(=O)c1nccc2c1[nH]c1ccccc12,train,8,0,1,36169
pos,POS-C014786,COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F,train,10,0,2,508705
pos,POS-C014787,COC(=O)c1ncn(-c2ccc(OC)cc2)c1-c1ccccc1O,train,8,0,1,204430
pos,POS-C014788,COC(=O)c1nn(-c2cccc(C)c2)c2nc3ccccc3n12,train,13,0,1,159922
pos,POS-C014790,COC(=O)c1sc(-c2ccccc2)cc1NC(=O)c1ccn(C)n1,train,4,0,1,162408
pos,POS-C014791,COC(=O)c1sc(-c2cccs2)cc1NC(=O)/C=C/C(=O)O,train,5,0,1,56934
pos,POS-C014792,COC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(OC)c(C)c3)C2c2ccc(C)cc2)nc1C,train,5,0,1,384201
pos,POS-C014793,COC(=O)c1sc(NC(=O)COc2ccccc2F)nc1C,train,8,0,1,59431
pos,POS-C014794,COC(=O)c1sc(NC(=O)c2cccnc2)c(C#N)c1C,train,13,0,2,56707
pos,POS-C014795,COC(=O)c1sc(NCC2CCCO2)nc1C,train,8,0,1,17410
pos,POS-C014796,COC(=O)c1sc(NCc2ccsc2)nc1C,train,8,0,1,13173
pos,POS-C014797,COC(=O)c1sc(OCc2ccc3ccccc3n2)cc1NS(=O)(=O)C(F)(F)F,train,8,0,1,157774
pos,POS-C014800,COC(=O)c1sc2nc(C)c3c(c2c1NC(=O)CN1CCC(C)CC1)CC(C)(C)OC3,train,6,0,1,359619
pos,POS-C014802,COC(=O)c1sc2ncccc2c1NC(=O)c1cccc(C)c1,train,8,0,1,159769
pos,POS-C014803,COC(=O)c1sc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1C,train,5,0,1,304323
pos,POS-C014804,COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC,train,5,0,1,277329
pos,POS-C014807,COC(=O)c1sccc1NC(=O)COc1cccc2cccnc12,train,8,0,1,465916
pos,POS-C014809,COC(=O)c1sccc1NC(=O)CSc1nc2ccccc2o1,train,8,0,1,84192
pos,POS-C014811,COC(=O)c1sccc1NC(=O)CSc1nnnn1C,train,5,0,1,502745
pos,POS-C014812,COC(=O)c1sccc1NC(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,train,5,0,1,243015
pos,POS-C014813,COC(=O)c1sccc1NC(=O)c1ccc(OC)c(OC)c1,train,5,0,1,457115
pos,POS-C014815,COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccccc1OC)c1ccc(C)cc1,train,8,0,1,334382
pos,POS-C014816,COC(=O)c1sccc1S(=O)(=O)N1C2CCC1COC2,train,5,0,1,28681
pos,POS-C014817,COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC,train,5,0,1,246774
pos,POS-C014819,COC(C(=O)NC1CC(O)C1)c1ccccc1C(F)(F)F,train,7,0,1,65914
pos,POS-C014820,COC(C(=O)NCc1cc(C(F)(F)F)nn1C)c1cnn(C)c1,train,8,0,1,45192
pos,POS-C014822,COC(C(=O)Nc1cccc(-c2nnnn2C)c1)c1ccccc1,train,5,0,1,168745
pos,POS-C014823,COC(C(=O)Nc1cn(-c2ccccc2)nn1)C1CC1,train,8,0,1,510159
pos,POS-C014824,COC(C(=O)Nc1cnn(C)c1)c1ccccc1C(F)(F)F,train,8,0,1,60831
pos,POS-C014825,COC(C(=O)O)c1cnn(C)c1,train,8,0,1,558003
pos,POS-C014826,COC(C)(C(=O)NC1CCN(CC2CCOC2)CC1)c1ccccc1F,train,8,0,1,299904
pos,POS-C014828,COC(C)(C(=O)O)C(=O)NCc1ccccc1NS(C)(=O)=O,train,8,0,1,508258
pos,POS-C014829,COC(C)(C)C(=O)NCC1(N2CCCCC2)CCCCC1,train,8,0,1,197826
pos,POS-C014830,COC(C)(C)C(=O)NCc1nc(C(=O)O)cs1,train,5,0,1,4492
pos,POS-C014831,COC(C)(C)C(=O)Nc1ccc(OCC(=O)O)c(Cl)c1,train,5,0,1,45007
pos,POS-C014832,COC(C)(C)CCn1cnc2c(nnn2C)c1=O,train,8,0,1,18058
pos,POS-C014833,COC(C)(C)c1nc(C)c(C(=O)O)s1,train,8,0,1,442272
pos,POS-C014837,COC(C)(CNC(=O)Cc1ccsc1)c1cccc(Cl)c1,train,5,0,1,133609
pos,POS-C014838,COC(C)(CNC(=O)NCc1cccs1)c1cccc(Cl)c1,train,5,0,1,136781
pos,POS-C014841,COC(C)(CNc1ncc(Br)cn1)c1ccccc1F,train,5,0,1,62554
pos,POS-C014842,COC(C)(CNc1ncnc2c1cnn2C)c1cccc(Cl)c1,train,16,0,2,133473
pos,POS-C014843,COC(C)(CNc1ncnc2cnccc12)c1cccc(Cl)c1,train,8,0,1,467471
pos,POS-C014846,COC(C)C(=O)N(C)Cc1ccc(C(=O)O)cc1,train,5,0,1,47762
pos,POS-C014847,COC(C)C(=O)N1CCCCC1c1nnc(C2CCC2)o1,train,8,0,1,112411
pos,POS-C014848,COC(C)C(=O)N1CCc2c(Br)cnc(N(C)C)c2C1,train,8,0,1,75032
pos,POS-C014849,COC(C)C(=O)NCc1ccnc(-n2ccnc2)c1,train,8,0,1,45886
pos,POS-C014851,COC(C)CCC(=O)N1CCCC(C)(C(=O)O)C1,train,5,0,1,53392
pos,POS-C014853,COC(C)c1nc(C(=O)O)cs1,train,8,0,1,434658
pos,POS-C014855,COC(C)c1nc(CNC(=O)N2CCC3(CCO3)CC2)cs1,train,8,0,1,112445
pos,POS-C014857,COC(C)c1noc(CN2CCCN(C3CCC(C#N)C3)CC2)n1,train,8,0,1,471696
pos,POS-C014859,COC(C)c1nsc(NCc2ccnc(N3CCCC3)c2)n1,train,8,0,1,109218
pos,POS-C014860,COC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O,train,8,0,1,374758
pos,POS-C014862,COC(CCSC)CNC(=O)c1cncc(Br)c1,train,10,0,2,29987
pos,POS-C014863,COC(CCSC)CNS(=O)(=O)c1c(C)nn(C)c1C,train,10,0,2,33861
pos,POS-C014864,COC(CNC(=O)C(C)Oc1ccccc1)c1ccc(C)s1,train,5,0,1,469853
pos,POS-C014865,COC(CNC(=O)C1(c2cccs2)CCCC1)c1cccc(F)c1,train,8,0,1,258640
pos,POS-C014866,COC(CNC(=O)CCc1cccc(Cl)c1)c1ccco1,train,4,0,1,133619
pos,POS-C014867,COC(CNC(=O)CN1C(=O)CCC1=O)c1cccc(F)c1,train,5,0,1,95760
pos,POS-C014868,COC(CNC(=O)Cc1c(F)cccc1Cl)c1ccco1,train,5,0,1,456812
pos,POS-C014869,COC(CNC(=O)NC(c1ccccc1)c1ccccc1)c1ccc(C)s1,train,5,0,1,337533
pos,POS-C014872,COC(CNC(=O)Nc1c(F)cccc1F)c1cccc(F)c1,train,8,0,1,123098
pos,POS-C014873,COC(CNC(=O)Nc1ccc2c(c1)OCO2)c1cccc(F)c1,train,8,0,1,166931
pos,POS-C014874,COC(CNC(=O)Nc1ccccc1C(F)(F)F)c1ccco1,train,4,0,1,456945
pos,POS-C014875,COC(CNC(=O)Nc1ccccc1C)c1ccc(Cl)s1,train,5,0,1,95141
pos,POS-C014878,COC(CNC(=O)c1cc(C2CC2)on1)c1ccccc1C,train,5,0,1,180030
pos,POS-C014879,COC(CNC(=O)c1cnc(-c2ccccc2)nc1)c1ccccc1,train,8,0,1,279985
pos,POS-C014881,COC(CNS(=O)(=O)c1c(C)nn(C)c1C)c1ccccc1C,train,8,0,1,150901
pos,POS-C014882,COC(CNS(=O)(=O)c1c(C)nn(C)c1C)c1ccco1,train,8,0,1,50412
pos,POS-C014883,COC(CNc1cc(=O)n2ccccc2n1)c1ccccc1Cl,train,16,0,1,163354
pos,POS-C014884,COC(CNc1ncc(Br)cn1)c1ccc(C)s1,train,5,0,1,26123
pos,POS-C014886,COC(CNc1ncnc2ncccc12)c1ccccc1Cl,train,8,0,1,122714
pos,POS-C014887,COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F,train,5,0,1,517176
pos,POS-C014889,COC(OC)C1CCN(c2ccc([C@@H]3c4ccc(O)cc4CC[C@@H]3c3ccccc3)cc2)CC1,train,6,0,1,553823
pos,POS-C014890,COC(c1ccccc1)(c1ccccc1)[C@H](Oc1nc(C)cc(C)n1)C(=O)O,train,5,0,1,334167
pos,POS-C014891,COC1(C(=O)NC2CCC(C(=O)O)CC2)CCCCC1,train,5,0,1,114586
pos,POS-C014893,COC1(C(=O)N[C@@H](C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1,train,22,0,1,394546
pos,POS-C014895,COC1(C(=O)Nc2csc(C(N)=O)c2)CCCCCC1,train,5,0,1,75350
pos,POS-C014896,COC1(C(=O)O)CCN(C(=O)N(C)CC(F)(F)F)CC1,train,5,0,1,17858
pos,POS-C014897,COC1(C(=O)O)CCN(Cc2nc(C(C)(C)C)cs2)CC1,train,7,0,1,113565
pos,POS-C014898,COC1(C(N)C(=O)O)CCC1,train,8,0,1,431849
pos,POS-C014899,COC1(C)CC(N(C)C(=O)NCc2ncnn2-c2ccccc2)C1(C)C,train,8,0,1,270602
pos,POS-C014900,COC1(C)CCCN(C(=O)Nc2ccc(OC(C)C)nn2)C1,train,8,0,1,460414
pos,POS-C014902,COC1(C)CCN(C(=O)c2cccc(Nc3cnccn3)c2)CC1,train,8,0,1,225368
pos,POS-C014904,COC1(C)CN(CC(=O)O)C1,train,8,0,1,431865
pos,POS-C014905,COC1(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)CCC1,train,5,0,1,463880
pos,POS-C014906,COC1(CC(=O)Nc2cc(C(=O)O)[nH]n2)CCC1,train,5,0,1,16543
pos,POS-C014908,COC1(CC(O)C(=O)O)C(=O)c2c(O)c3c(c4c(C)cc(O)c1c24)OC(C)C3(C)C,train,5,0,1,338879
pos,POS-C014909,COC1(CNC(=O)C2CC=CCC2)CCN(S(C)(=O)=O)CC1,train,10,0,1,114801
pos,POS-C014910,COC1(CNC(=O)C2CCc3nccn3C2)CCCC1,train,8,0,1,112283
pos,POS-C014911,COC1(CNC(=O)C2c3ccccc3Oc3ccccc32)CCN(S(C)(=O)=O)CC1,train,5,0,1,341029
pos,POS-C014913,COC1(CNC(=O)CCc2c(C)noc2C)CCSCC1,train,5,0,1,113582
pos,POS-C014914,COC1(CNC(=O)CCc2ccc(C(F)(F)F)cc2)CCN(S(C)(=O)=O)CC1,train,5,0,1,232776
pos,POS-C014915,COC1(CNC(=O)CN2C(=O)CCC2=O)Cc2ccccc2C1,train,5,0,1,524850
pos,POS-C014916,COC1(CNC(=O)N2CCN(C3CC3)C(=O)C2)CCCCC1,train,5,0,1,154568
pos,POS-C014917,COC1(CNC(=O)N2CCS(=O)(=O)CC2C)CCC1,train,5,0,1,33435
pos,POS-C014918,COC1(CNC(=O)NC(c2ccccc2)c2ccccc2)CCN(S(C)(=O)=O)CC1,train,8,0,1,491000
pos,POS-C014919,COC1(CNC(=O)NCCOc2ccccc2)CCSCC1,train,5,0,1,464458
pos,POS-C014921,COC1(CNC(=O)c2cc(C)oc2C)CCN(S(C)(=O)=O)CC1,train,5,0,1,113681
pos,POS-C014924,COC1(CNC(=O)c2ccc3c(c2)OCO3)Cc2ccccc2C1,train,5,0,1,250983
pos,POS-C014925,COC1(CNC(=O)c2cccc3ccccc23)CCSCC1,train,5,0,1,222682
pos,POS-C014926,COC1(CNC(=O)c2ccoc2)CCN(S(C)(=O)=O)CC1,train,5,0,1,51273
pos,POS-C014928,COC1(CNC(=O)c2csc(-c3ccccc3)n2)CCN(S(C)(=O)=O)CC1,train,8,0,1,228714
pos,POS-C014931,COC1(CS(=O)(=O)N2CC3CCCC3(N)C2)CCOCC1,train,5,0,1,79904
pos,POS-C014932,COC1(CS(=O)(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CCCCC1,train,8,0,1,197492
pos,POS-C014936,COC1/C=C/C(C)(O)C(SCC(N)C(=O)O)CC(=O)OC(C)C(C)CC/C=C/1C,train,5,0,1,327429
pos,POS-C014937,COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCCN3[C@H]([C@@H]4C[C@H](C)C(=O)O4)CC[C@@]132,train,8,0,1,359127
pos,POS-C014940,COC1=C(O)c2c(O)c3c(c4c(C)cc(O)c(c24)C1=O)OC(C)C3(C)C,train,8,0,1,283987
pos,POS-C014941,COC1=C(OC)C(=O)C(C2COc3c(cc(OC)c(OC)c3OC)C2)=CC1=O,train,8,0,1,288484
pos,POS-C014943,COC1=C(OC)C(=O)[C@@]23C(=C1)C[C@@H](C)[C@@]2(C)[C@@H](O)c1cc2c(c(OC)c13)OCO2,train,8,0,1,338812
pos,POS-C014944,COC1=C(OC)[C@H](O)[C@H](C/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@H](C)C1=O,train,8,0,1,550003
pos,POS-C014945,COC1=CC(=O)C=C(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,train,8,0,1,161536
pos,POS-C014946,COC1=CC(=O)CC(C)C12Oc1cc(OC)cc(O)c1C2=O,train,8,0,1,129157
pos,POS-C014947,COC1=CC(=O)C[C@@H](C)[C@@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,train,8,0,1,166408
pos,POS-C014948,COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O,train,13,0,1,166395
pos,POS-C014949,COC1=CC(=O)C[C@@H](C)[C@]12Oc1cc(OC)cc(OC)c1C2=O,train,8,0,1,173636
pos,POS-C014950,COC1=CC(=O)O/C1=C(/OC)[C@@H]1O[C@H]1c1ccccc1,train,5,0,1,88819
pos,POS-C014951,COC1=CC(=O)OC(CCc2ccc(OC)c(OC)c2)C1,train,8,0,1,144542
pos,POS-C014952,COC1=CC(=O)O[C@@H](/C=C/c2ccc3c(c2)OCO3)C1,train,8,0,1,88837
pos,POS-C014953,COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)C1,train,28,0,1,62353
pos,POS-C014955,COC1=CC(=O)O[C@@H](CCc2ccc3c(c2)OCO3)C1,train,8,0,1,513481
pos,POS-C014956,COC1=CC(=O)O[C@@H](CCc2ccccc2)C1,train,8,0,1,67681
pos,POS-C014957,COC1=CC(=O)O[C@@H](CCc2ccccc2)[C@@H]1O,train,5,0,1,67702
pos,POS-C014959,COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O,train,22,0,1,263386
pos,POS-C014960,COC1=C[C@@]23CCN(C)[C@@H](Cc4ccc(OC)c(O)c42)C3=CC1=O,train,8,0,1,257621
pos,POS-C014961,COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4,train,8,0,1,222860
pos,POS-C014963,COC1C(OC(=O)/C=C/C=C/C=C/C=C/C(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C,train,5,0,1,496505
pos,POS-C014964,COC1C2CC3CN(C(=O)NCc4cnc(C)n4-c4ccccc4)C1C3C2,train,8,0,1,543276
pos,POS-C014965,COC1C2CC3CN(C(=O)Nc4c(-c5cnn(C)c5)nc5ccccn45)C1C3C2,train,7,0,1,318851
pos,POS-C014966,COC1C2CC3CN(c4ncc(C)cc4[N+](=O)[O-])C1C3C2,train,8,0,1,103191
pos,POS-C014969,COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3/C=C(\C)CCC(O)C1O,train,5,0,1,382802
pos,POS-C014970,COC1CC(=O)C23C(=O)NC(Cc4c[nH]c5ccccc45)C2C(C)C2(C)OC2C3C=CCC(C)CC1O,train,8,0,1,406674
pos,POS-C014972,COC1CC(N(C)C(=O)NCC2CCCOC2)C1,train,8,0,1,53554
pos,POS-C014973,COC1CC(N(C)c2nnc(-c3ccccn3)s2)C1,train,8,0,1,46208
pos,POS-C014974,COC1CC(Nc2ncnc3c2cnn3C)C1(C)C,train,8,0,1,452630
pos,POS-C014975,COC1CC(O[C@H]2CC[C@@]3(C)C(=CCC4C3[C@H](O)[C@@H](O)[C@]3(C)[C@@H]([C@H](C)O)CC[C@]43O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1,train,5,0,1,426208
pos,POS-C014977,COC1CC(O[C@H]2CC[C@@]3(C)C(CCC4C3CC[C@]3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,5,0,1,421058
pos,POS-C014978,COC1CC2CCC(C1)N2C(=O)CCc1ccc(Cl)c(Cl)c1,train,5,0,1,182056
pos,POS-C014979,COC1CC2CCC(C1)N2C(=O)Cc1ccc2c(c1)OCO2,train,8,0,1,185709
pos,POS-C014980,COC1CCC(C(=O)O)(n2cc(-c3ccccc3)cn2)CC1,train,5,0,1,179774
pos,POS-C014981,COC1CCC(C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1,train,6,0,1,291091
pos,POS-C014983,COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C3=CCCCC3)sc2C(=O)O)CC1,train,5,0,1,389561
pos,POS-C014985,COC1CCC(n2c([C@@H]3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1,train,5,0,1,405968
pos,POS-C014988,COC1CCCC1C(=O)N1CCC(CN)(c2ccccc2)CC1,train,8,0,1,271152
pos,POS-C014989,COC1CCCC1CNC(=O)C1CCN(c2ccc(C#N)cc2F)CC1,train,5,0,1,296270
pos,POS-C014990,COC1CCCCC(C)=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C1,train,5,0,1,382792
pos,POS-C014991,COC1CCCCC1C(=O)NCc1ccc(C(=O)Nc2ccncc2)cc1,train,8,0,1,542794
pos,POS-C014992,COC1CCCCN(CC(=O)O)C1=O,train,16,0,1,443138
pos,POS-C014993,COC1CCCN(C(=O)C2CC(=O)N(Cc3ccccc3)C2)C1,train,8,0,1,230766
pos,POS-C014994,COC1CCCN(C(=O)C2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)C1,train,8,0,1,475763
pos,POS-C014995,COC1CCCN(C(=O)NCCC2(O)CCC2)C1,train,8,0,1,53546
pos,POS-C015000,COC1CCCN(C(=O)c2ccc(-n3cnc4ccccc43)cc2)C1,train,6,0,1,284831
pos,POS-C015001,COC1CCCN(C(=O)c2cnc(C)nc2N)C1,train,8,0,1,31608
pos,POS-C015002,COC1CCCN(C2CCCN(c3cnn(C)c3)C2=O)C1,train,8,0,1,113761
pos,POS-C015003,COC1CCN(C(=O)NCCc2cccc3cccnc23)CC1,train,8,0,1,227430
pos,POS-C015004,COC1CCN(C(=O)Nc2cccc(C3CC3)n2)CC1(C)C,train,8,0,1,194241
pos,POS-C015005,COC1CCN(C(=O)c2cc(C(F)(F)F)c[nH]c2=O)CC1,train,8,0,1,451647
pos,POS-C015009,COC1CCN(C2CCN(C(=O)CCCCc3ccccc3)CC2)C1,train,8,0,1,326609
pos,POS-C015011,COC1CCN(C2CCN(C(=O)c3ccc(Cl)s3)CC2)C1,train,8,0,1,107683
pos,POS-C015013,COC1CCN(C2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)C1,train,8,0,1,296643
pos,POS-C015015,COC1CCN(Cc2cn(CCC3CCCC3(F)F)nn2)CC1,train,8,0,1,154030
pos,POS-C015016,COC1CCN(Cc2cn(CCc3ccccn3)nn2)CC1,train,8,0,1,151327
pos,POS-C015018,COC1CCN(c2ccc(C(=O)NCc3ccco3)cc2)CC1,train,8,0,1,224598
pos,POS-C015019,COC1CCN(c2nnc(-c3cc(-c4ccccc4)n[nH]3)n2C)CC1,train,8,0,1,226198
pos,POS-C015020,COC1CCN(c2nnc(-c3ccccn3)n2CC(C)C)CC1,train,8,0,1,194931
pos,POS-C015021,COC1CCN(c2nnc(C(C)Oc3ccccc3F)n2C)CC1,train,8,0,1,189718
pos,POS-C015022,COC1CN(C(=O)CSCC(=O)N2CCOCC2)CCC1C,train,8,0,1,114769
pos,POS-C015023,COCC#CCn1cnc2c(cnn2-c2ccc(C)cc2)c1=O,train,5,0,1,466874
pos,POS-C015024,COCC#CCn1cnc2c(nnn2-c2ccccc2)c1=O,train,5,0,1,86183
pos,POS-C015025,COCC(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1,train,8,0,1,68334
pos,POS-C015028,COCC(=O)N1CCCc2ccc(NC(=O)c3cc(C)on3)cc21,train,8,0,1,176493
pos,POS-C015030,COCC(=O)N1CCN(C(=O)NCc2ccc(-n3ccnc3)c(F)c2)CC1,train,8,0,1,224205
pos,POS-C015031,COCC(=O)N1CCN(C(=O)NCc2ccc(C)s2)CC1,train,5,0,1,76864
pos,POS-C015032,COCC(=O)N1CCN(C(=O)NCc2ncnn2C(C)(C)C)CC1,train,5,0,1,114954
pos,POS-C015033,COCC(=O)N1CCN(C(=O)[C@H]2CCCC(=O)N2)CC1,train,5,0,1,52118
pos,POS-C015034,COCC(=O)N1CCN(C(=O)c2c[nH]cc2Cc2ccccc2)CC1,train,8,0,1,262042
pos,POS-C015035,COCC(=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1,train,13,0,2,111127
pos,POS-C015036,COCC(=O)N1CCN(C(=O)c2ccc3c(c2)C(=O)N(C)C3=O)CC1,train,5,0,1,176526
pos,POS-C015038,COCC(=O)N1CCN(C(=O)c2ccn[nH]2)CC1,train,5,0,1,17583
pos,POS-C015040,COCC(=O)N1CCN(S(=O)(=O)c2c(C)cnn2C)CC1,train,5,0,1,32736
pos,POS-C015041,COCC(=O)N1CCN(S(=O)(=O)c2cn(C)cn2)CC1,train,5,0,1,504726
pos,POS-C015044,COCC(=O)N1CCc2cc(NC(=O)Cn3cc(Cl)cn3)ccc21,train,5,0,1,517127
pos,POS-C015045,COCC(=O)NC/C=C/c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1,train,5,0,1,392076
pos,POS-C015047,COCC(=O)NC1CN(C(=O)c2nc(C)ccc2Br)C1,train,5,0,1,44758
pos,POS-C015049,COCC(=O)NCCCn1nc(-c2cccnc2)ccc1=O,train,5,0,1,100761
pos,POS-C015052,COCC(=O)N[C@@H]1CN(C(=O)N(C)CC(C)C)C[C@H]1c1nccn1C,train,8,0,1,197606
pos,POS-C015053,COCC(=O)N[C@H]1C[C@@H](CO)N(Cc2cn[nH]c2-c2ccccc2)C1,train,5,0,1,231742
pos,POS-C015054,COCC(=O)Nc1c2c(nn1-c1ccc(C)cc1C)CSC2,train,8,0,1,138187
pos,POS-C015056,COCC(=O)Nc1ccc(-c2nc3cccnc3s2)cc1C,train,5,0,1,124026
pos,POS-C015057,COCC(=O)Nc1ccc(-n2c(C)nc3ncccc3c2=O)cc1,train,7,0,1,165214
pos,POS-C015058,COCC(=O)Nc1ccccc1-c1nc(-c2cccnc2)no1,train,5,0,1,121543
pos,POS-C015059,COCC(=O)Nc1ccccc1NC(=O)c1ccccc1,train,5,0,1,127110
pos,POS-C015061,COCC(C)(C)C(=O)N1CCCC(c2noc(C3CC3)n2)C1,train,7,0,1,464877
pos,POS-C015062,COCC(C)(C)C(=O)N1CCc2c(nnn2-c2ccccc2)C1,train,8,0,1,187717
pos,POS-C015065,COCC(C)(CC(=O)O)NC(=O)c1ccc(=O)n(C)c1,train,5,0,1,452328
pos,POS-C015069,COCC(C)C(=O)NCc1ccccc1-n1ccnc1,train,5,0,1,102674
pos,POS-C015071,COCC(C)NC(=O)C1CCCN(C(=O)Nc2cccc(C)c2)C1,train,8,0,1,236022
pos,POS-C015072,COCC(C)NC(=O)N1CCC(Cc2ccc(F)cc2)C1,train,8,0,1,150248
pos,POS-C015073,COCC(C)NC(=O)N1CCOC(c2ccc(Cl)cc2)C1,train,8,0,1,107706
pos,POS-C015075,COCC(C)OC(=O)c1c(N)n(-c2cc(Cl)cc(Cl)c2)c2nc3ccccc3nc12,train,5,0,1,304768
pos,POS-C015078,COCC(C)n1ccc(NC(=O)CC(C)(C)C)n1,train,8,0,1,53287
pos,POS-C015080,COCC(Cc1ccc(OC)c(OC)c1)C(COC)Cc1cc(OC)c2c(c1)OCO2,train,5,0,1,371611
pos,POS-C015081,COCC(Cc1ccccc1)NC(=O)Cc1cccc(C(F)(F)F)n1,train,8,0,1,212893
pos,POS-C015082,COCC(N)C(=O)Nc1ccc(OCc2noc(C3CC3)n2)cc1,train,8,0,1,144126
pos,POS-C015083,COCC(N)Cc1cn(Cc2coc(C(C)(C)C)n2)nn1,train,8,0,1,455598
pos,POS-C015084,COCC(NC(=O)N1CCN(c2ccc(F)c(OC)c2)CC1)c1ccc(C)o1,train,8,0,1,296304
pos,POS-C015085,COCC(NC(=O)N1CCOCC2(CCC2)C1)c1ccccc1,train,8,0,1,477111
pos,POS-C015086,COCC(NC(=O)c1cc2cccc(C)c2[nH]1)c1ccco1,train,5,0,1,171533
pos,POS-C015087,COCC(NC(=O)c1ccc(OC(F)(F)F)cc1)C1CCCO1,train,8,0,1,98714
pos,POS-C015088,COCC(NS(=O)(=O)c1cnc(C(C)C)[nH]1)C(=O)O,train,8,0,1,5588
pos,POS-C015090,COCC(O)CN(CCO)CC(O)Cn1ccc2ccccc21,train,13,0,1,195605
pos,POS-C015092,COCC1(C(=O)N2C[C@H](CS(N)(=O)=O)[C@@H](C)C2)CCC1,train,8,0,1,53675
pos,POS-C015093,COCC1(C(=O)NC2CC(=O)N(C(C)(C)C)C2)CC1,train,8,0,1,79055
pos,POS-C015094,COCC1(C(=O)Nc2c(C)c(C(F)(F)F)nn2C)CCC1,train,8,0,1,48564
pos,POS-C015095,COCC1(C(=O)Nc2ccc(Oc3ccc(C)cc3)cc2)CCNC1,train,8,0,1,483802
pos,POS-C015096,COCC1(C(=O)Nc2ccn(-c3cccc(C(F)(F)F)c3)n2)CCC1,train,8,0,1,170794
pos,POS-C015097,COCC1(C(=O)Nc2cnc3c(c2)CCC3)CCCCC1,train,6,0,1,470916
pos,POS-C015098,COCC1(C(=O)O)CCCN1C(=O)C1CCCO1,train,5,0,1,32456
pos,POS-C015099,COCC1(C(=O)O)CCN(C(=O)Nc2ccc(C(F)(F)F)nc2)C1,train,5,0,1,65818
pos,POS-C015100,COCC1(C(=O)O)CCN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)CC1,train,16,0,1,474258
pos,POS-C015102,COCC1(C(=O)O)CCN(c2nccn3nc(C(F)(F)F)cc23)C1,train,8,0,1,63611
pos,POS-C015103,COCC1(C)CCN(C(=O)Nc2ccc(-n3cccn3)nc2)CC1,train,5,0,1,191133
pos,POS-C015104,COCC1(C)CCN(C(=O)Nc2cnn(-c3ncccn3)c2)CC1,train,5,0,1,149734
pos,POS-C015105,COCC1(CNC(=O)c2c[nH]c3ncccc23)CCNCC1,train,5,0,1,148910
pos,POS-C015106,COCC1(CNC(=O)c2cnccc2N(C)C)OCCc2ccccc21,train,8,0,1,484306
pos,POS-C015107,COCC1(CNc2cc(C)nc3ncnn23)CCCN1,train,8,0,1,452793
pos,POS-C015108,COCC1(CNc2nc(C)c(C#N)cc2Cl)CCCN1,train,8,0,1,72976
pos,POS-C015109,COCC1(CNc2nc3ccccc3nc2C)CCNCC1,train,5,0,1,193166
pos,POS-C015110,COCC1(CNc2ncc(Br)cc2C#N)CCNCC1,train,8,0,1,72905
pos,POS-C015112,COCC1(CO)C(=O)C2CCN1CC2,train,8,0,1,5779
pos,POS-C015113,COCC1(Cc2nc(-c3cccn4ncnc34)no2)CC1,train,8,0,1,454241
pos,POS-C015114,COCC1(O)CCN(C(=O)C2(c3ccc(C)cc3)CCOCC2)CC1,train,8,0,1,485066
pos,POS-C015115,COCC1(O)CCN(C(=O)CN2C(=O)CCc3ccccc32)CC1,train,5,0,1,231137
pos,POS-C015116,COCC1(O)CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,train,8,0,1,465384
pos,POS-C015117,COCC1(O)CCN(C(=O)NC2CCN(c3cccc(Cl)c3)C2)CC1,train,8,0,1,234528
pos,POS-C015118,COCC1(O)CCN(C(=O)NC2CCc3[nH]ncc3C2)CC1,train,5,0,1,460389
pos,POS-C015119,COCC1(O)CCN(C(=O)Nc2ccc(Cl)cc2C)CC1,train,8,0,1,107714
pos,POS-C015120,COCC1(O)CCN(C(=O)Nc2ccc(Cl)cn2)CC1,train,8,0,1,48328
pos,POS-C015121,COCC1(O)CCN(C(=O)Nc2ccnc(Oc3ccccc3Cl)c2)CC1,train,8,0,1,534702
pos,POS-C015122,COCC1(O)CCN(C(=O)c2cc(C(F)(F)F)ccc2F)CC1,train,8,0,1,95625
pos,POS-C015127,COCC1(O)CCN(C(=O)c2ccsc2NC(=O)c2ccc3c(c2)CCC3)CC1,train,8,0,1,340923
pos,POS-C015128,COCC1(O)CCN(C(=O)c2coc3ccccc23)CC1,train,8,0,1,140913
pos,POS-C015130,COCC1(O)CCN(C(C)C(=O)N2CC(=O)Nc3ccccc32)CC1,train,8,0,1,476781
pos,POS-C015131,COCC1(c2nc(Cc3ccc(OC)cc3)no2)CCNCC1,train,7,0,1,190068
pos,POS-C015132,COCC1(c2noc(C3CCN(C(=O)N4CCCC4)CC3)n2)CCOCC1,train,8,0,1,272367
pos,POS-C015133,COCC1(c2noc(CCn3cc(C)cn3)n2)CCCCC1,train,8,0,1,152768
pos,POS-C015134,COCC1(c2noc([C@H]3C[C@@H]3C3CC3)n2)CCOCC1,train,5,0,1,110248
pos,POS-C015136,COCC1CCN(C(=O)CCc2ccon2)CC1,train,8,0,1,51096
pos,POS-C015137,COCC1CCN(C(=O)NC2CCN(C)C2c2ccc(F)c(F)c2)C1,train,8,0,1,232691
pos,POS-C015138,COCC1CCN(C(=O)NCc2ccc(-c3csc(C)n3)cc2)C1,train,8,0,1,227764
pos,POS-C015140,COCC1CCN(C(=O)c2ccc3ccc(OC)cc3c2)CC1,train,8,0,1,535275
pos,POS-C015141,COCC1CCN(c2nnc(-c3cn(C)c4ccccc34)n2CCc2ccccc2)C1,train,8,0,1,379572
pos,POS-C015143,COCC1CN(C(=O)c2ncoc2C2CC2)CCO1,train,8,0,1,48950
pos,POS-C015144,COCC1OC(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)O)CCC45C)CCC3O2)C(NC(C)=O)C(O)C1O,train,8,0,1,419281
pos,POS-C015145,COCC1OC(OC(C)(C)C2CCC3(C)C=C(C4CCC5C4(C)CC(O)C4OC(C(C)(C)OC6OC(CO)C(O)C(O)C6NC(C)=O)CCC45C)CCC3O2)C(NC(C)=O)C(O)C1O,train,8,0,1,423428
pos,POS-C015146,COCC1OC(OC2OC(=O)C(C(O)c3ccccc3)=C2c2ccccc2)C(NC(C)=O)C(O)C1O,train,8,0,1,387065
pos,POS-C015148,COCCC(=O)N1CCC(NC(=O)c2cnc(C(=O)O)cn2)CC1,train,8,0,1,106912
pos,POS-C015150,COCCC(=O)N1CCCCC1c1nncn1Cc1ccccc1,train,8,0,1,476685
pos,POS-C015151,COCCC(=O)N1C[C@@H]2C[C@H](C1)c1ccc(NC(=O)c3ccc(-c4ccccc4)cc3)c(=O)n1C2,train,5,0,1,398597
pos,POS-C015152,COCCC(=O)Nc1ccc2[nH]nc(C(N)=O)c2c1,train,5,0,1,27052
pos,POS-C015153,COCCC(C)(O)CNC(=O)C1(c2ccccc2)CCOCC1,train,5,0,1,236553
pos,POS-C015154,COCCC(C)(O)CNC(=O)CN1C(=O)c2ccccc2C1=O,train,5,0,1,143105
pos,POS-C015156,COCCC1(CNC(=O)Nc2cccc(-n3ccnn3)c2)CC1,train,8,0,1,146469
pos,POS-C015157,COCCC1(NC(=O)NCc2nc(-c3ccccn3)n[nH]2)CCCC1,train,8,0,1,193593
pos,POS-C015158,COCCC1(c2nc(C3CCOc4ccccc43)no2)CCCC1,train,8,0,1,263988
pos,POS-C015159,COCCC1CCN(C(=O)c2cc(-c3ccccc3)n[nH]2)CC1,train,9,0,1,227680
pos,POS-C015161,COCCCN(C(=O)CCl)c1nc(-c2ccc(OC)cc2)cs1,train,5,0,1,136803
pos,POS-C015162,COCCCN(C)C(=O)Nc1ccc(S(=O)(=O)N(C)C)c(C)c1,train,8,0,1,114436
pos,POS-C015163,COCCCN1C(=O)C(CC(=O)Nc2ccc(Cl)cc2)S/C1=N\S(=O)(=O)c1ccccc1,train,5,0,1,312414
pos,POS-C015164,COCCCN1C(=O)C(O)=C(C(=O)C2CC2)C1c1ccc(OC)c(OC)c1,train,8,0,1,296124
pos,POS-C015166,COCCCN1CCc2[nH]c(SCc3cccc(Br)c3)nc(=O)c2C1,train,5,0,1,223257
pos,POS-C015168,COCCCNC(=O)C(C)Oc1cc(C)cc2oc(=O)c(Cc3ccccc3)c(C)c12,train,8,0,1,379747
pos,POS-C015170,COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl,train,5,0,1,261364
pos,POS-C015171,COCCCNC(=O)C1CCC(=O)N(c2ccc3c(c2)OCO3)C1c1ccc(OC)cc1,train,8,0,1,494090
pos,POS-C015172,COCCCNC(=O)C1CCN(c2ccc(Sc3ccc(C(C)C)cc3)nn2)CC1,train,8,0,1,360133
pos,POS-C015173,COCCCNC(=O)C1CN(c2nc3ccccc3s2)C1,train,16,0,1,102880
pos,POS-C015174,COCCCNC(=O)CCc1cn(C)nc1-c1ccc(F)cc1,train,16,0,1,186226
pos,POS-C015175,COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2C)c1=O,train,8,0,1,380078
pos,POS-C015176,COCCCNC(=O)CSc1nnc(-c2c[nH]c3ccccc23)n1CC1CCCO1,train,8,0,1,323422
pos,POS-C015177,COCCCNC(=O)Cc1cc(-c2ccc(Cl)cc2)on1,train,8,0,1,513611
pos,POS-C015178,COCCCNC(=O)Cc1cccn1-c1cccc(Cl)c1,train,5,0,1,136693
pos,POS-C015179,COCCCNC(=O)Cn1cc(S(=O)(=O)c2ccc(F)cc2)c2ccccc21,train,5,0,1,284497
pos,POS-C015180,COCCCNC(=O)N1CCC(Nc2nccnc2OC)CC1,train,5,0,1,114499
pos,POS-C015181,COCCCNC(=O)N1CCCC1c1nc(-c2ccccc2)no1,train,8,0,1,188691
pos,POS-C015182,COCCCNC(=O)NC1CCN(C2=NS(=O)(=O)C(c3ccccc3)=C2C)CC1,train,8,0,1,299503
pos,POS-C015183,COCCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2n[nH]c(-c3ccc(OC)cc3)c12,train,6,0,1,386377
pos,POS-C015184,COCCCNC(=O)c1nc(NC(C)C)ncc1Br,train,8,0,1,506223
pos,POS-C015185,COCCCNS(=O)(=O)c1ccc(C2CCCCC2)cc1,train,8,0,1,465068
pos,POS-C015187,COCCCNc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1cnn2C,train,8,0,1,325585
pos,POS-C015188,COCCCNc1nc(Nc2ccccc2C)c2cnn(C)c2n1,train,8,0,1,188969
pos,POS-C015189,COCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12,train,5,0,1,250060
pos,POS-C015190,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,26,0,1,407961
pos,POS-C015191,COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2,train,4,0,1,342781
pos,POS-C015193,COCCCOc1ccnc(C[S+]([O-])c2nc3ccccc3[nH]2)c1C,train,8,0,1,221470
pos,POS-C015194,COCCCS(=O)(=O)N1CCN(c2nccc(C)c2C#N)CC1,train,8,0,1,111159
pos,POS-C015195,COCCCc1sc(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1nc2cc(CN3CCCC3)cnc2s1,train,8,0,1,554155
pos,POS-C015197,COCCCn1c(C(=O)NCCCn2ccnc2)cc2c(=O)n(C)c(=O)n(C)c21,train,8,0,1,269619
pos,POS-C015198,COCCCn1c(C(=O)Nc2ccc(C)c(F)c2)cc2c(=O)n(C)c(=O)n(C)c21,train,8,0,1,289172
pos,POS-C015199,COCCCn1c(C(=O)O)cc2c(=O)n3ccccc3nc21,train,7,0,1,90923
pos,POS-C015202,COCCCn1c(N)c(S(=O)(=O)c2ccc(Cl)cc2)c2nc3ccccc3nc21,train,5,0,1,279270
pos,POS-C015203,COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1,train,8,0,1,477240
pos,POS-C015204,COCCN(C(=O)C1CC(C)(C)Oc2ccccc21)C1CCS(=O)(=O)C1,train,8,0,1,480967
pos,POS-C015206,COCCN(C)C(=O)C1CC(C)Cc2cn[nH]c21,train,8,0,1,51974
pos,POS-C015207,COCCN(C)S(=O)(=O)c1ccc(C(=O)O)cc1OC,train,5,0,1,31107
pos,POS-C015208,COCCN(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1,train,5,0,1,482027
pos,POS-C015212,COCCN(CCOC)C(=O)CCn1c(=O)oc2ccccc21,train,8,0,1,148745
pos,POS-C015213,COCCN(CCOC)c1ncnc2c1cnn2-c1ccccc1,train,8,0,1,184693
pos,POS-C015214,COCCN(Cc1ccccc1)S(=O)(=O)N1CCC(C(=O)O)CC1,train,5,0,1,152643
pos,POS-C015216,COCCN(Cc1ccoc1)C(=O)Cc1ccccc1Cl,train,8,0,1,133631
pos,POS-C015217,COCCN(Cc1ccoc1)C(=O)Nc1ccccc1Cl,train,5,0,1,513596
pos,POS-C015218,COCCN(Cc1ccoc1)C(=O)c1cc2ccc(OC)cc2[nH]1,train,5,0,1,217942
pos,POS-C015219,COCCN(Cc1ccoc1)C(=O)c1cccc2ccccc12,train,8,0,1,250679
pos,POS-C015221,COCCN(Cc1ccsc1)C(=O)CCc1ccccc1,train,8,0,1,185333
pos,POS-C015223,COCCN(Cc1ccsc1)C(=O)c1cc(C2CC2)on1,train,5,0,1,99381
pos,POS-C015225,COCCN1C(=O)CCc2cc(NC(=O)CC(C)(C)C)ccc21,train,8,0,1,477174
pos,POS-C015226,COCCN1C(=O)CN(C2CCN(C(=O)C(C)(C)C)CC2)C1=O,train,13,0,1,154601
pos,POS-C015227,COCCN1C(=O)CN(C2CCN(CC(=O)Nc3ccc(Cl)c(Cl)c3)CC2)C1=O,train,8,0,1,263680
pos,POS-C015229,COCCN1C(=O)N[C@@H]2CN(C(=O)c3cccc(C#N)c3)CC[C@@H]21,train,8,0,1,469315
pos,POS-C015230,COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,train,8,0,1,496983
pos,POS-C015231,COCCN1C2CCC1CC(N(C)C(=O)c1ccc(NC(C)=O)c(F)c1)C2,train,8,0,1,298657
pos,POS-C015232,COCCN1CC(C(=O)N2CCCC2Cc2cccc(F)c2)CC1=O,train,8,0,1,266597
pos,POS-C015233,COCCN1CC(C(=O)N2CCCNC(=O)C2)CC1=O,train,5,0,1,52113
pos,POS-C015235,COCCN1CC(C(=O)Nc2ccc3[nH]ncc3c2)CC1=O,train,8,0,1,100583
pos,POS-C015236,COCCN1CC(C(=O)Nc2nc3ccc(S(=O)(=O)N4CCCC4)cc3s2)CC1=O,train,5,0,1,265815
pos,POS-C015237,COCCN1CC2=C(C1=O)C(c1ccccc1F)NC(=O)N2,train,5,0,1,92949
pos,POS-C015238,COCCN1CCC(CNC(=O)Nc2ccc(F)c(Cl)c2)C1,train,8,0,1,107662
pos,POS-C015240,COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1,train,8,0,1,419489
pos,POS-C015241,COCCN1CCC(N2CCCN(C(=O)COc3cccc(C)c3)CC2)C1=O,train,5,0,1,326464
pos,POS-C015244,COCCN1CCC(N2CCCN(S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)C1=O,train,8,0,1,347038
pos,POS-C015246,COCCN1CCC(NC(=O)C(=O)Nc2ccc(C)cc2F)CC1,train,8,0,1,192312
pos,POS-C015247,COCCN1CCC(NC(=O)C(C)(C)c2csc(-c3ccccc3F)n2)C1,train,8,0,1,296296
pos,POS-C015248,COCCN1CCC(NC(=O)CCCc2ccccc2)CC1,train,8,0,1,236700
pos,POS-C015249,COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1,train,15,0,2,526677
pos,POS-C015250,COCCN1CCC(NC(=O)N2CCc3cnc(C(C)C)nc3C2)CC1,train,8,0,1,272761
pos,POS-C015252,COCCN1CCC(NC(=O)c2ccc3ccccc3c2)CC1,train,5,0,1,263978
pos,POS-C015254,COCCN1CCC(NCc2ccc(-c3scnc3C)cc2)CC1,train,8,0,1,270418
pos,POS-C015255,COCCN1CCC(NCc2ccc3nc[nH]c3c2)CC1,train,8,0,1,464619
pos,POS-C015257,COCCN1CCCC(NC(=O)c2cc3ccncc3s2)C1,train,8,0,1,519894
pos,POS-C015258,COCCN1CCCC1CNC(=O)CCc1nc(-c2ccc(C)c(F)c2)no1,train,8,0,1,297699
pos,POS-C015259,COCCN1CCCN(C(=O)C(C)c2cccc(OC)c2)CC1,train,8,0,1,236741
pos,POS-C015260,COCCN1CCN(C(=O)Nc2ccc(N3CCN(S(C)(=O)=O)CC3)nc2)CC1=O,train,5,0,1,477348
pos,POS-C015261,COCCN1CCN(Cc2ccc(-c3n[nH]c4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1,train,13,0,1,553482
pos,POS-C015262,COCCN1CCN(c2nccc(C)n2)CC1=O,train,8,0,1,31592
pos,POS-C015264,COCCN1CCN(c2ncnc3cccc(F)c23)CC1=O,train,8,0,1,95815
pos,POS-C015266,COCCN1CN(C(=O)c2ccnn2C)CC1=O,train,5,0,1,17623
pos,POS-C015267,COCCN1CN(C(=O)c2cscn2)CC1=O,train,5,0,1,3342
pos,POS-C015268,COCCN1CN(S(=O)(=O)c2cc(C(=O)O)cc3c2CCCC3)CC1=O,train,5,0,1,187326
pos,POS-C015269,COCCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl,train,5,0,1,220239
pos,POS-C015270,COCCNC(=O)CCc1csc2nc(-c3ccccc3)cn12,train,7,0,1,524161
pos,POS-C015273,COCCNC(=O)CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1cccc(C)c1C,train,8,0,1,353786
pos,POS-C015276,COCCNC(=O)Cc1c(C)n(Cc2ccccc2)c2nc(-c3ccccc3)nn2c1=O,train,8,0,1,366686
pos,POS-C015278,COCCNC(=O)Cc1ccc(NC(=O)c2ccsc2)cc1,train,8,0,1,135051
pos,POS-C015279,COCCNC(=O)Cc1csc(Nc2ccc(F)cc2)n1,train,5,0,1,65993
pos,POS-C015281,COCCNC(=O)Cn1nnc2sc3c(c2c1=O)CCCC3,train,8,0,1,72443
pos,POS-C015282,COCCNC(=O)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1,train,5,0,1,460471
pos,POS-C015285,COCCNC(=O)NCC1CCN(C(=O)NC(C)(C)C)CC1,train,10,0,1,115367
pos,POS-C015288,COCCNC(=O)NCCc1ccc(-c2cnn(C)c2)s1,train,8,0,1,75806
pos,POS-C015289,COCCNC(=O)Nc1c(C(=O)OC)sc2nc(-c3ccccc3)nc(C)c12,train,8,0,1,254260
pos,POS-C015291,COCCNC(=O)c1c(NC(=O)c2cc(-c3ccccc3O)n[nH]2)sc2c1CCCC2,train,8,0,1,338290
pos,POS-C015292,COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1,train,5,0,1,493909
pos,POS-C015297,COCCNC(=O)c1nccnc1NC(=O)c1ccc(C)cc1,train,5,0,1,135859
pos,POS-C015298,COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,train,13,0,2,509806
pos,POS-C015300,COCCNCCc1cccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)c1,train,5,0,1,402397
pos,POS-C015302,COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1,train,5,0,1,408358
pos,POS-C015303,COCCNS(=O)(=O)c1ccc(N2CCCCC2=O)cc1,train,8,0,1,75527
pos,POS-C015305,COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N,train,5,0,1,380274
pos,POS-C015306,COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N,train,5,0,1,368438
pos,POS-C015307,COCCNc1nc(NCc2ccc3c(c2)OCO3)nc2nccnc12,train,8,0,1,173414
pos,POS-C015309,COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1,train,4,0,1,341340
pos,POS-C015310,COCCNc1oc(-c2ccc(OC)cc2)nc1S(=O)(=O)c1ccc(F)cc1,train,5,0,1,248813
pos,POS-C015311,COCCNc1oc(-c2ccccc2C)nc1S(=O)(=O)c1ccccc1,train,5,0,1,253253
pos,POS-C015312,COCCOC(=O)C1=C(C)N=C2SC(C)C(=O)N2C1c1ccc(C(C)(C)C)cc1,train,8,0,1,343147
pos,POS-C015313,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,train,5,0,1,321881
pos,POS-C015314,COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC/C=C/c2ccccc2)C1c1cccc([N+](=O)[O-])c1,train,13,0,1,392399
pos,POS-C015315,COCCOC(=O)C1=C(N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1,train,8,0,1,485849
pos,POS-C015316,COCCOC(=O)N1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)C(C(=O)NO)C1,train,5,0,1,312184
pos,POS-C015318,COCCOC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12,train,8,0,1,367476
pos,POS-C015319,COCCOC(=O)c1ccccc1C(=O)OCCOC,train,5,0,1,72775
pos,POS-C015322,COCCOCCOc1ccc(C2=N[C@@](C)(C(=O)O)CS2)c(O)c1,train,21,0,1,147644
pos,POS-C015324,COCCOCCc1c(C)c2cc(OC)c(O)cc2oc1=O,train,10,0,1,144575
pos,POS-C015325,COCCOc1cc(C(=O)N2CCC(C#N)(c3ccccc3)CC2)ccn1,train,8,0,1,315746
pos,POS-C015326,COCCOc1cc(C(=O)NC2(C(=O)OC)CCCC2)ccn1,train,8,0,1,148755
pos,POS-C015327,COCCOc1cc(C(=O)NCCCc2ccccc2)ccn1,train,8,0,1,224470
pos,POS-C015330,COCCOc1cc(C(=O)Nc2ccc3c(c2)OCO3)ccn1,train,8,0,1,127737
pos,POS-C015333,COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1,train,16,0,1,367078
pos,POS-C015336,COCCOc1ccc(-c2cn(-c3ccccc3)c3nc[nH]c(=O)c23)cc1,train,5,0,1,541520
pos,POS-C015337,COCCOc1ccc(C(=O)N2CCC(OCC3CC3)C2)cc1,train,10,0,1,234274
pos,POS-C015338,COCCOc1ccc(C(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1,train,8,0,1,263552
pos,POS-C015341,COCCOc1ccc(CNc2cn[nH]c(=O)c2Cl)cn1,train,5,0,1,451626
pos,POS-C015344,COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)c1cnnn1C,train,5,0,1,43012
pos,POS-C015345,COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,train,8,0,1,495207
pos,POS-C015346,COCCOc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1C,train,8,0,1,152225
pos,POS-C015347,COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1,train,5,0,1,368250
pos,POS-C015348,COCCOc1ccccc1C(=O)Nc1ccc(C(=O)N2CCOCC2)cc1,train,5,0,1,317998
pos,POS-C015350,COCCOc1cnc(Sc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cn1,train,8,0,1,364919
pos,POS-C015351,COCCOc1cnc2ccn([C@H](C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)c(=O)c2c1,train,15,0,1,350880
pos,POS-C015352,COCCOc1cnn(-c2nc(OC)cc(OC)n2)c(=O)c1Cl,train,5,0,1,42983
pos,POS-C015353,COCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)CCl)cc2)n1,train,5,0,1,242622
pos,POS-C015355,COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1,train,5,0,1,132072
pos,POS-C015358,COCCc1ccc(OCC(O)CNC(C)C)cc1,train,24,0,1,114520
pos,POS-C015359,COCCc1ccc(Oc2ccc(NC(=O)CC(C)N)cc2)cc1,train,8,0,1,264022
pos,POS-C015361,COCCc1ccnc(NC(=O)N2CC(NC(=O)C3CC3)C2)c1,train,8,0,1,149391
pos,POS-C015365,COCCc1nsc(N2CCN(c3ccccn3)CC2)n1,train,8,0,1,74418
pos,POS-C015366,COCCc1nsc(NC[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)n1,train,8,0,1,237165
pos,POS-C015367,COCCc1nsc(N[C@@H](C)CNC(=O)c2ccsn2)n1,train,8,0,1,450584
pos,POS-C015368,COCCn1c(-c2cc(OC)c(OC)c(OC)c2)nc2oc3ccccc3c(=O)c2c1=O,train,8,0,1,351137
pos,POS-C015369,COCCn1c(-c2ccc(Cl)cc2Cl)nc2oc3ccccc3c(=O)c2c1=O,train,5,0,1,273929
pos,POS-C015371,COCCn1c(=O)c2cc(C(=O)NC(C)c3ccco3)nn2c2ccccc21,train,8,0,1,283442
pos,POS-C015373,COCCn1c(C(=O)N2CCN(c3ccccc3F)CC2)cc2c(=O)n(C)c(=O)n(C)c21,train,8,0,1,340698
pos,POS-C015374,COCCn1c(C(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)cc2ccccc21,train,8,0,1,384250
pos,POS-C015376,COCCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2ccccc21,train,5,0,1,335982
pos,POS-C015377,COCCn1c(C)c(C)sc1=NC(=O)C1C(C)(C)C1(C)C,train,8,0,1,154054
pos,POS-C015378,COCCn1c(C)cc(C(=O)CSc2nc(C)cc(C)c2C#N)c1C,train,5,0,1,261901
pos,POS-C015379,COCCn1c(C)cc(C)c(C(=O)N2CCN(S(=O)(=O)C(C)C)CC2)c1=O,train,5,0,1,237427
pos,POS-C015382,COCCn1c(C)cc(C)c(C(=O)Nc2ccc3occc(=O)c3c2)c1=O,train,5,0,1,282678
pos,POS-C015383,COCCn1c(C2CCC2)nnc1N1CCOC2(CCC2)C1,train,7,0,1,465121
pos,POS-C015385,COCCn1c(CCc2ccccc2)nnc1SCC(=O)c1ccc(Cl)cc1,train,5,0,1,542076
pos,POS-C015386,COCCn1c(Cc2ccc(OC)cc2)nc2ccccc21,train,8,0,1,217054
pos,POS-C015387,COCCn1c(NC(=O)C2(C)CCCN(C(=O)c3ccccc3)C2)nc2ccccc21,train,8,0,1,549332
pos,POS-C015388,COCCn1c(NC(=O)c2ccccc2Cl)c(C#N)c2nc3ccccc3nc21,train,8,0,1,303309
pos,POS-C015390,COCCn1c(SC(C)C)nnc1-c1c[nH]c2ccccc12,train,8,0,1,519812
pos,POS-C015391,COCCn1c(SCC(=O)N2CCCc3ccccc32)nc2c([nH]c3ccccc32)c1=O,train,5,0,1,493732
pos,POS-C015392,COCCn1c(SCC(=O)Nc2ccccc2Cl)nc2c(oc3ccccc32)c1=O,train,5,0,1,304917
pos,POS-C015393,COCCn1c(SCC(=O)Nc2ccccc2Cl)nc2cc(C(=O)OC)ccc2c1=O,train,5,0,1,307839
pos,POS-C015394,COCCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)SC(C)C2,train,5,0,1,217854
pos,POS-C015395,COCCn1c(SCc2ccc(Cl)cc2Cl)nnc1-c1cn(C)nc1OC,train,8,0,1,173833
pos,POS-C015396,COCCn1c(SCc2ccccc2F)nnc1-c1c[nH]c2ccccc12,train,8,0,1,279886
pos,POS-C015397,COCCn1c2c(=O)n(C)c(=O)n(C)c2n2c(-c3ccc(Cl)cc3)nnc12,train,8,0,1,166387
pos,POS-C015398,COCCn1cc(-c2cncc(Br)c2)nn1,train,8,0,1,502714
pos,POS-C015399,COCCn1cc(C(=O)N2CCCC2CN2CCCC2)c2ccccc21,train,8,0,1,325095
pos,POS-C015400,COCCn1cc(C(=O)NC(C)c2cccc(C(F)(F)F)c2)ccc1=O,train,8,0,1,473524
pos,POS-C015401,COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,train,7,0,1,496736
pos,POS-C015402,COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21,train,5,0,1,545192
pos,POS-C015403,COCCn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21,train,5,0,1,335972
pos,POS-C015405,COCCn1cc(CC(=O)NC(c2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,train,12,0,1,496770
pos,POS-C015408,COCCn1cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)cn1,train,8,0,1,225773
pos,POS-C015409,COCCn1cc(CNC(=O)c2cnn(C3CCCC3)c2C)cn1,train,8,0,1,194986
pos,POS-C015410,COCCn1cc(CNc2nc(-c3cccnc3)nc(C)c2C)cn1,train,8,0,1,226227
pos,POS-C015412,COCCn1cc(NC(=O)NC2CCCCC2C)c2ccccc21,train,8,0,1,270146
pos,POS-C015415,COCCn1cc(S(=O)(=O)N(C)CC(=O)O)cn1,train,5,0,1,442740
pos,POS-C015416,COCCn1cc(S(=O)(=O)N2CC(N3CCCC3)CC2C)cn1,train,8,0,1,114888
pos,POS-C015417,COCCn1cc(S(=O)(=O)Nc2c(F)ccc(C)c2C(=O)O)cn1,train,5,0,1,66143
pos,POS-C015418,COCCn1cc([C@@H]2OCC[C@H]2NC(=O)c2ccc(Cl)cc2)cn1,train,8,0,1,178595
pos,POS-C015420,COCCn1ccc(NC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)n1,train,8,0,1,324265
pos,POS-C015421,COCCn1ccc(NC(=O)N(C)C2CCCN(c3ccccc3)C2)n1,train,8,0,1,270626
pos,POS-C015423,COCCn1ccc(NC(=O)c2ccc3c(c2)[nH]c(=O)n3C)n1,train,8,0,1,97414
pos,POS-C015424,COCCn1ccc2c(C(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)cccc21,train,8,0,1,322012
pos,POS-C015425,COCCn1ccc2c(NC(=O)NCc3ccccc3)cccc21,train,8,0,1,256145
pos,POS-C015427,COCCn1ccc2c(OCC(=O)NC3CCc4cc(OC)c(OC)cc43)cccc21,train,5,0,1,368835
pos,POS-C015428,COCCn1cnc2c(N3CC4CN(C(=O)c5cc(C(C)(C)C)[nH]n5)CC4C3)ncnc21,train,8,0,1,491173
pos,POS-C015431,COCCn1cnc2c(Nc3cc(F)ccc3C)ncnc21,train,8,0,1,93055
pos,POS-C015432,COCCn1cnc2c(Nc3ccc(Cl)c(F)c3)ncnc21,train,8,0,1,58791
pos,POS-C015433,COCCn1cnc2c(Nc3ccc4c(c3)OCCO4)ncnc21,train,5,0,1,132053
pos,POS-C015434,COCCn1nc(C(=O)N2CC(=O)Nc3cnccc32)c2c1[C@H](C)O[C@H](C)C2,train,8,0,1,263061
pos,POS-C015436,COCCn1nc(C)c(NC(=O)N2CCNC(=O)C2C)c1C,train,8,0,1,78829
pos,POS-C015438,COCCn1nc(C)c(NS(=O)(=O)c2ccc(C(=O)O)c(F)c2)c1C,train,8,0,1,98893
pos,POS-C015439,COCCn1nc(C2CCCN(C(=O)CC(C)C)C2)n(C2CC2)c1=O,train,5,0,1,237851
pos,POS-C015441,COCCn1ncc(C(=O)N2CC3CCCC3(N)C2)c1C,train,8,0,1,113771
pos,POS-C015443,COCCn1nnc2c1CCN(S(=O)(=O)c1cc(C(=O)O)cs1)C2,train,5,0,1,46190
pos,POS-C015444,COCO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,train,5,0,1,115136
pos,POS-C015446,COC[C@@H](C)n1c(C2CCOCC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21,train,4,0,1,380060
pos,POS-C015447,COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1cc(OC)c2c(c1)OCO2,train,5,0,1,371665
pos,POS-C015448,COC[C@@H](Cc1ccc(OC)c(OC)c1)[C@@H](COC)Cc1ccc(OC)c(OC)c1,train,5,0,1,372288
pos,POS-C015452,COC[C@@H]1C[C@H](OC)CN1C(=O)Nc1cnn(Cc2ccccc2)c1,train,7,0,1,231651
pos,POS-C015454,COC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(C)=O)([C@@H]([C@H](OC)[C@H]13)[C@H]4N(C)C2)[C@@H](O)[C@@H]6OC,train,8,0,1,413371
pos,POS-C015456,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](OC(=O)c5ccccc5)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,train,5,0,1,409805
pos,POS-C015457,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(OC(C)=O)[C@H]3[C@@H](OC(=O)c5ccccc5)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,train,6,0,1,413365
pos,POS-C015458,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,5,0,1,381206
pos,POS-C015459,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,train,7,0,1,424402
pos,POS-C015461,COC[C@]12CN(C)C3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(O)[C@@H](O)[C@@H]2OC,train,5,0,1,498459
pos,POS-C015462,COC[C@]12CN(C)[C@@H]3[C@@H]4[C@H](OC)[C@H]1[C@@]3([C@@H](OC)C[C@H]2O)[C@@H]1C[C@@]2(O)[C@H](OC(=O)c3ccccc3)[C@@H]1[C@]4(OC(C)=O)[C@@H](O)[C@@H]2OC,train,4,0,1,413379
pos,POS-C015463,COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1,train,8,0,1,391634
pos,POS-C015464,COCc1c(C(=O)N2CC(C)CC(C)C2)cnn1-c1ccccc1,train,8,0,1,266797
pos,POS-C015465,COCc1c(C(=O)NC2(C)CCOCC2)oc2ccccc12,train,8,0,1,185585
pos,POS-C015466,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,12,0,1,388695
pos,POS-C015467,COCc1c(CO)cnc(C)c1O,train,8,0,1,442246
pos,POS-C015469,COCc1cc(=O)n(CC(=O)Nc2ccc3c(c2)CCC3)c(-c2ccncc2)n1,train,8,0,1,334582
pos,POS-C015470,COCc1cc(=O)n(Cc2ccccc2C)c(N2CCCC2)n1,train,8,0,1,227566
pos,POS-C015471,COCc1cc(=O)n(Cc2ncc(C)c(OC)c2C)c(N2CCCC2)n1,train,8,0,1,269266
pos,POS-C015473,COCc1cc(=O)nc(N2CCN(c3ccccn3)CC2)[nH]1,train,8,0,1,103947
pos,POS-C015474,COCc1cc(C)nc(OCC(=O)N/N=C/c2ccncc2)c1C#N,train,5,0,1,169047
pos,POS-C015476,COCc1cc(N2CCC(c3ccccc3OC)C2)ncn1,train,8,0,1,182969
pos,POS-C015477,COCc1cc(N2CCCC(C(=O)NCC3CC3)C2)c2cc(F)ccc2n1,train,8,0,1,321421
pos,POS-C015478,COCc1cc(NC(=O)N2CCCCCC2c2ccncc2)ncn1,train,5,0,1,229299
pos,POS-C015480,COCc1cc2nn(CC(=O)N3CCc4ccccc43)c(=O)n2c(-c2ccccc2)n1,train,8,0,1,350167
pos,POS-C015482,COCc1ccc(-c2noc([C@@H]3C[C@H](N)[C@H]4C[C@H]43)n2)cc1,train,8,0,1,137840
pos,POS-C015483,COCc1ccc(C(=O)NC23CC4CC(CC(C4)C2)C3)o1,train,8,0,1,191694
pos,POS-C015485,COCc1ccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)o1,train,8,0,1,463680
pos,POS-C015486,COCc1ccc(C(=O)Nc2cc(C)nc3c(F)cc(F)cc23)o1,train,8,0,1,159085
pos,POS-C015487,COCc1ccc(CNC(=O)N2CCC(CN3CCOCC3)CC2)cc1,train,8,0,1,301654
pos,POS-C015489,COCc1cccc(C(=O)NC2CCCN(C)C2=O)c1,train,5,0,1,105872
pos,POS-C015490,COCc1cccc(CNC(=O)CC2(N3CCOCC3)CCCC2)c1,train,8,0,1,300918
pos,POS-C015492,COCc1cccc(NC(=O)NC2CCN(C3CCN(C)CC3)CC2)c1,train,8,0,1,301869
pos,POS-C015494,COCc1ccccc1CNC(=O)N1CCCN(C(C)=O)CC1,train,8,0,1,194526
pos,POS-C015496,COCc1ccccc1S(=O)(=O)N1CCC(C2(C)NC(=O)NC2=O)CC1,train,5,0,1,190614
pos,POS-C015497,COCc1ccccc1S(=O)(=O)NCc1cccc(C(F)(F)F)n1,train,8,0,1,89785
pos,POS-C015499,COCc1ccoc1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,train,8,0,1,463672
pos,POS-C015503,COCc1cn(C2CC3CCC(C2)N3CC(F)(F)F)nn1,train,13,0,1,49979
pos,POS-C015505,COCc1cn(C2CC3CCC(C2)N3S(=O)(=O)c2ccccc2Br)nn1,train,5,0,1,182014
pos,POS-C015506,COCc1cn(C2CC3CCC(C2)N3c2nc(C)ns2)nn1,train,5,0,1,76281
pos,POS-C015507,COCc1cn(C2CC3CCC(C2)N3c2ncc(F)cn2)nn1,train,5,0,1,102573
pos,POS-C015508,COCc1cn(C2CC3CCC(C2)N3c2ncccc2C#N)nn1,train,8,0,1,525163
pos,POS-C015509,COCc1cn(C2CCN(C(=O)NC3CCOCC3)C2)nn1,train,5,0,1,78865
pos,POS-C015513,COCc1cnc2c(c1SCc1ccc(Cl)cc1Cl)c(=O)n(C)c(=O)n2C,train,5,0,1,205550
pos,POS-C015514,COCc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1,train,5,0,1,462756
pos,POS-C015515,COCc1cncc(C(=O)N2CCCC(C(=O)O)C2)c1,train,8,0,1,71716
pos,POS-C015516,COCc1csc(C(=O)N2CCC(C(=O)O)CC2)c1,train,5,0,1,48030
pos,POS-C015517,COCc1nc(C(=O)O)cs1,train,8,0,1,430279
pos,POS-C015518,COCc1nc(C)c(C(=O)N(C)c2cnn(C)c2)s1,train,8,0,1,29705
pos,POS-C015519,COCc1nc(C)c(C(=O)O)s1,train,8,0,1,434642
pos,POS-C015521,COCc1nc(C)cc(NC2CCN(CC3CCCC3)CC2)n1,train,8,0,1,237753
pos,POS-C015522,COCc1nc(NC(=O)C(CCSC)n2cccc2)n[nH]1,train,5,0,1,50600
pos,POS-C015524,COCc1nc(NC(=O)CC(c2ccccc2)n2cccc2)n[nH]1,train,5,0,1,177459
pos,POS-C015525,COCc1nc(NC(=O)CC2(n3cccc3)CCCCC2)n[nH]1,train,8,0,1,151567
pos,POS-C015526,COCc1nc(OC)cc(N2CC(C)(C)C2c2cccnc2)n1,train,16,0,1,187709
pos,POS-C015527,COCc1nc(OC)cc(N2CC(O)(c3ccccc3)C2)n1,train,8,0,1,138372
pos,POS-C015528,COCc1nc(OC)cc(N2CCC(O)(C(F)(F)F)CC2)n1,train,7,0,1,48580
pos,POS-C015529,COCc1nc(OC)cc(N2CCCN(C(N)=O)CC2)n1,train,8,0,1,52322
pos,POS-C015530,COCc1nc(OC)cc(N2CCN(c3cccc(Cl)c3)CC2)n1,train,8,0,1,525279
pos,POS-C015531,COCc1nc2cc(NC3CCN(c4ccc(F)c(Cl)c4)C3=O)ccc2o1,train,5,0,1,242648
pos,POS-C015533,COCc1nc2ccccc2n1CCOc1cccc2ccccc12,train,8,0,1,308478
pos,POS-C015537,COCc1nc2n(n1)CCCC2NC(=O)C(c1ccccc1)C1CC1,train,8,0,1,265046
pos,POS-C015538,COCc1nc2nccc(-c3ccc(Br)s3)n2n1,train,10,0,2,504934
pos,POS-C015539,COCc1ncc(-c2noc(-c3ccccc3)n2)c(N)n1,train,5,0,1,59730
pos,POS-C015540,COCc1ncc(C(=O)NCC2(O)CCC(F)(F)CC2)s1,train,5,0,1,48484
pos,POS-C015542,COCc1ncsc1C(=O)N1CC(C)Oc2ccc(OC)cc21,train,8,0,1,135111
pos,POS-C015543,COCc1ncsc1C(=O)N1CCN(c2cnccn2)CC1,train,5,0,1,69797
pos,POS-C015545,COCc1nn(C)cc1C(=O)O,train,8,0,1,558040
pos,POS-C015546,COCc1nn2c(-c3ccc(C(F)(F)F)cc3)nnc2s1,train,8,0,1,35133
pos,POS-C015547,COCc1nn2c(CN3C[C@@H](CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1,train,5,0,1,60379
pos,POS-C015548,COCc1nnc(N2CC(Oc3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1,train,8,0,1,248139
pos,POS-C015549,COCc1nnc(NC(=O)C(CC(C)C)n2cccc2)s1,train,5,0,1,75793
pos,POS-C015551,COCc1nnc(NC(=O)Cn2cc(OC)c(=O)cc2C)s1,train,5,0,1,46149
pos,POS-C015552,COCc1nnc(NC(=O)c2c(Cl)cccc2Cl)s1,train,5,0,1,20424
pos,POS-C015553,COCc1nnc(NS(=O)(=O)c2c(C)cc(C)cc2C)s1,train,5,0,1,47155
pos,POS-C015557,COCc1noc(C2CCCCN2CC(=O)NCc2cccs2)n1,train,8,0,1,149541
pos,POS-C015558,COCc1noc(C2CCCCN2Cc2nc(-c3ccccn3)no2)n1,train,5,0,1,469655
pos,POS-C015561,COCc1nsc(N2CCC(COc3cnccn3)CC2)n1,train,8,0,1,74072
pos,POS-C015563,COCc1nsc(N2CCN(S(=O)(=O)C3CC3)CC2)n1,train,8,0,1,18561
pos,POS-C015565,COCc1nsc(N2CCN(c3ncc(F)cn3)CC2)n1,train,8,0,1,27581
pos,POS-C015567,COCn1c(COc2cc(C)ccc2C(C)C)nc2ccccc21,train,8,0,1,292452
pos,POS-C015568,COCn1ncnc1-n1cc(I)cn1,train,4,0,1,433702
pos,POS-C015569,CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@@]1(CCCN)c1ccccc1,train,5,0,1,286304
pos,POS-C015570,CON(C)C(=O)N1N=C(c2cc(F)ccc2F)S[C@]1(CCCN)c1ccccc1,train,8,0,1,286296
pos,POS-C015571,CON(C)C(=O)[C@H](CCSC)NC(=O)c1cnc2n1CCCC2,train,8,0,1,113911
pos,POS-C015572,CON(C)C(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C,train,5,0,1,33955
pos,POS-C015574,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,train,8,0,1,494188
pos,POS-C015575,CON1CCC(C(=O)N2CCOC(C3CCCO3)C2)CC1,train,8,0,1,114744
pos,POS-C015578,CON=C(N)c1ccc(-c2ccc(-c3ccc(C(N)=NOC)cc3)o2)cc1,train,5,0,1,283351
pos,POS-C015581,CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1,train,8,0,1,387339
pos,POS-C015582,CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cncc(C(C)(C)O)c4)cc3c21,train,8,0,1,356127
pos,POS-C015585,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,train,8,0,1,452859
pos,POS-C015586,CO[C@@H]1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)O[C@H](C)[C@@H]1O[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,train,5,0,1,499730
pos,POS-C015588,CO[C@@H]1CCN(C(=O)C(C)(C)S(=O)(=O)C2CC2)C1,train,8,0,1,450782
pos,POS-C015589,CO[C@@H]1CCN(C(=O)c2cccc(-n3ccnn3)c2)C1,train,5,0,1,510154
pos,POS-C015590,CO[C@@H]1CNC[C@H]1NC(=O)c1ccccc1C(F)(F)F,train,8,0,1,43127
pos,POS-C015592,CO[C@@H]1C[C@@H](C(=O)O)N(S(C)(=O)=O)C1,train,5,0,1,431919
pos,POS-C015593,CO[C@@H]1C[C@@H](CO)N(C(=O)c2cnc(C)nc2C)C1,train,5,0,1,50252
pos,POS-C015594,CO[C@@H]1C[C@@H](COc2cccnc2)N(C(=O)c2cc(C)on2)C1,train,8,0,1,139103
pos,POS-C015595,CO[C@@H]1C[C@@H](COc2cccnc2)N(CC(=O)NCc2ccccc2)C1,train,8,0,1,484290
pos,POS-C015597,CO[C@@H]1C[C@@H](c2nnc3n2CCC3)N(c2ncc(Cl)cc2Cl)C1,train,8,0,1,94970
pos,POS-C015598,CO[C@@H]1C[C@@H](c2nncn2C)N(C(=O)N2CCC(Cc3ccccc3)CC2)C1,train,8,0,1,325325
pos,POS-C015599,CO[C@@H]1C[C@H](COc2cccnc2)N(S(=O)(=O)CC(C)C)C1,train,8,0,1,113629
pos,POS-C015600,CO[C@@H]1C[C@H](c2nnc(C)o2)N(C(=O)C2=Cc3cc(Cl)ccc3OC2)C1,train,5,0,1,208950
pos,POS-C015602,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,13,0,1,409083
pos,POS-C015603,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O[C@H]2CC[C@H](N(C)C)[C@@H](C)O2)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1O,train,5,0,1,422069
pos,POS-C015604,CO[C@@H]1[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)[C@@H](O)/C=C/C=C/C[C@@H](C)OC(=O)C[C@H]1OC(C)=O,train,13,0,1,421263
pos,POS-C015605,CO[C@@H]1[C@H](N(C)C(=O)c2ccccc2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,train,16,0,1,414849
pos,POS-C015606,CO[C@@H]1[C@H](O)CCC2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,train,5,0,1,154427
pos,POS-C015607,CO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C,train,5,0,1,154440
pos,POS-C015608,CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(N)ncnc21,train,7,0,1,16679
pos,POS-C015609,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,10,0,1,496469
pos,POS-C015610,CO[C@@H]1[C@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)C[C@@H]2O)SCOC(=O)OC(C)C)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,train,7,0,1,381828
pos,POS-C015611,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,train,8,0,1,412498
pos,POS-C015612,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,13,0,1,169343
pos,POS-C015615,CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,train,16,0,1,520313
pos,POS-C015616,CO[C@H](C)C(=O)Nc1nc2cc3c(cc2s1)OCCO3,train,8,0,1,507427
pos,POS-C015619,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,5,0,1,416218
pos,POS-C015621,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,5,0,1,552758
pos,POS-C015622,CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(=O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(=O)c6nc5c4c3=C2O)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,7,0,1,425200
pos,POS-C015623,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,train,13,0,1,421730
pos,POS-C015624,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,13,0,1,556541
pos,POS-C015625,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,4,0,1,422934
pos,POS-C015626,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,13,0,1,421625
pos,POS-C015627,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,6,0,1,422948
pos,POS-C015629,CO[C@H]1C(=O)[C@]2(C)[C@@H](OC)C[C@H]3OC[C@@]3(OC(C)=O)[C@H]2[C@H](OC(=O)c2ccccc2)[C@]2(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C,train,13,0,1,422539
pos,POS-C015630,CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1,train,8,0,1,147179
pos,POS-C015632,CO[C@H]1CCN(C(=O)NC2CCN(c3ccccn3)C2)C1,train,8,0,1,111041
pos,POS-C015634,CO[C@H]1CCN(C(=O)c2ccc(C(=O)NC3CC3)cc2)C1,train,5,0,1,142445
pos,POS-C015635,CO[C@H]1CCN(S(=O)(=O)c2sc(C)nc2C)C1,train,8,0,1,5235
pos,POS-C015636,CO[C@H]1CNCC[C@H]1N(Cc1ccccc1)Cc1ccccc1,train,8,0,1,484511
pos,POS-C015637,CO[C@H]1CN[C@H](C(=O)O)C1,train,5,0,1,428668
pos,POS-C015639,CO[C@H]1C[C@@H](C(=O)O)N(C)C1,train,8,0,1,431841
pos,POS-C015640,CO[C@H]1C[C@@H](C(N)=O)N(C(=O)C2CC(=O)N(C)C2)C1,train,5,0,1,450702
pos,POS-C015642,CO[C@H]1C[C@@H](CN)N(c2cc(N3CCC(C)CC3)ncn2)C1,train,8,0,1,154661
pos,POS-C015643,CO[C@H]1C[C@@H](CNC(=O)C2CCCC2)N(c2cc(C)ncn2)C1,train,8,0,1,195816
pos,POS-C015644,CO[C@H]1C[C@@H](CNC(=O)c2cn(CC3CC3)nn2)N(c2ccncn2)C1,train,8,0,1,526263
pos,POS-C015646,CO[C@H]1C[C@@H](CO)N(C(=O)C2CCCOCC2)C1,train,8,0,1,53371
pos,POS-C015647,CO[C@H]1C[C@H](C(=O)O)N(C(C)=O)C1,train,5,0,1,436047
pos,POS-C015648,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,train,16,0,1,421794
pos,POS-C015649,CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@@H](C)[C@@H]1O,train,5,0,1,411872
pos,POS-C015650,CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O,train,5,0,1,498305
pos,POS-C015651,CO[C@H]1C[C@H](c2nnc(C)o2)N(C(=O)c2sc3ccc(F)cc3c2C)C1,train,5,0,1,209637
pos,POS-C015652,CO[C@H]1C[C@H](c2nnc(C)o2)N(CC2CCCC2)C1,train,8,0,1,78623
pos,POS-C015653,CO[C@H]1C[C@H](c2nnc(C)o2)N(c2ncnc3sc(C)cc23)C1,train,8,0,1,458441
pos,POS-C015655,CO[C@H]1c2cc(C(C)C)c(O)c(O)c2[C@@]23CCCC(C)(C)C2[C@@H]1OC3=O,train,5,0,1,324962
pos,POS-C015656,CO[C@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@@H]1Cc1cn(C)c3cccc2c13,train,11,0,1,366908
pos,POS-C015657,COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O,train,5,0,1,118136
pos,POS-C015660,COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,train,5,0,1,461080
pos,POS-C015661,COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C,train,5,0,1,385816
pos,POS-C015663,COc1c(-c2ccccc2)oc2ccccc2c1=O,train,8,0,1,460945
pos,POS-C015664,COc1c(-c2nn3c(C4CCN(C)CC4)nnc3s2)cc2ccccc2c1Br,train,5,0,1,538193
pos,POS-C015665,COc1c(/C=C/C(=O)c2ccc(O)c(CC=C(C)C)c2)ccc(O)c1O,train,5,0,1,314697
pos,POS-C015667,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1O,train,4,0,1,122046
pos,POS-C015668,COc1c(B(O)O)cccc1-c1nc2ccc3[nH]ncc3c2c2c1CCC2,train,7,0,1,277027
pos,POS-C015672,COc1c(C(=O)N2CC=C(c3ccccc3)C2)[nH]c2ccccc12,train,5,0,1,481819
pos,POS-C015673,COc1c(C(=O)N2CCOCC2CC2CC2)[nH]c2ccccc12,train,5,0,1,224355
pos,POS-C015674,COc1c(C(=O)NC(C)c2ccccc2)sc2cccc(F)c12,train,8,0,1,203811
pos,POS-C015675,COc1c(C(=O)NCCN2CCCCC2C)sc2cc(Cl)ccc12,train,8,0,1,530968
pos,POS-C015676,COc1c(C(=O)NCCSC(C)C)cnc2c1cnn2C,train,8,0,1,75739
pos,POS-C015677,COc1c(C(=O)NCc2ccc(C)o2)sc2ccc(Cl)cc12,train,5,0,1,120320
pos,POS-C015678,COc1c(C(=O)NCc2ccccc2C)sc2cccc(F)c12,train,8,0,1,203798
pos,POS-C015679,COc1c(C(=O)Nc2ccc(C)cc2C)ccc2ccccc12,train,8,0,1,482259
pos,POS-C015680,COc1c(C(=O)Nc2ccc3c(c2)OCCO3)cc2ccccc2c1Br,train,8,0,1,481347
pos,POS-C015681,COc1c(C(=O)O)c(C)nn1C,train,8,0,1,558024
pos,POS-C015682,COc1c(C(=O)O)cnc2ccccc12,train,8,0,1,21170
pos,POS-C015683,COc1c(C(=O)O)cnn1-c1ccccc1,train,8,0,1,10814
pos,POS-C015685,COc1c(C(C#N)N2N=C(C)CC2(C)C)ccc(Cl)c1Cl,train,10,0,1,94946
pos,POS-C015686,COc1c(C(C)C)cc(O)c2c1CC[C@H]1C3=C(CC[C@]21C)C(=O)OC3,train,8,0,1,543388
pos,POS-C015687,COc1c(C)c(C(=O)c2ccc(N)c(C(=O)O)c2)n2ccccc12,train,8,0,1,204322
pos,POS-C015688,COc1c(C)c(C(C)(O)C(O)/C(C)=C/C(C)=C/C2(C)OC(C)C3(C)OC23)oc(=O)c1C,train,8,0,1,494375
pos,POS-C015689,COc1c(C)c(O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(OC)c1C,train,5,0,1,341733
pos,POS-C015690,COc1c(C)c(O)cc2c1C(=O)c1ccccc1C2=O,train,4,0,1,117918
pos,POS-C015693,COc1c(C)c(OCC=C(C)C)cc2c1CNC2=O,train,8,0,1,104705
pos,POS-C015694,COc1c(C)c2c(c(O)c1C/C=C(\C)CC/C=C(\C)CCC(=O)O)C(=O)OC2,train,8,0,1,343914
pos,POS-C015696,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,train,16,0,1,359915
pos,POS-C015697,COc1c(C)cc(Br)cc1C(=O)NCc1cccnc1,train,8,0,1,512869
pos,POS-C015699,COc1c(C)cc(NC(=O)CCc2ccccc2F)cc1C,train,5,0,1,530189
pos,POS-C015700,COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)C[C@]3(C)C(N)=O)cc1C,train,8,0,1,405911
pos,POS-C015701,COc1c(C)cc(S(=O)(=O)N2CC(C)CC(C)C2)cc1C,train,8,0,1,465076
pos,POS-C015702,COc1c(C)cc(S(=O)(=O)N2CCCCCC2)c(C)c1C,train,7,0,1,465056
pos,POS-C015703,COc1c(C)cc(S(=O)(=O)N2CCN(C(=O)C3CC3)C2)cc1C,train,5,0,1,463957
pos,POS-C015704,COc1c(C)cc(S(=O)(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1C,train,5,0,1,292622
pos,POS-C015705,COc1c(C)cc(S(=O)(=O)n2cnc3ccccc32)c(C)c1C,train,8,0,1,468051
pos,POS-C015706,COc1c(C)ccc(NC(=O)C(C)n2cnc3c(N)ncnc32)c1C,train,8,0,1,181631
pos,POS-C015707,COc1c(C)cccc1C(=O)NC(=S)Nc1cccc(C)n1,train,8,0,1,517435
pos,POS-C015708,COc1c(C)cccc1C(=O)NCCNC(=O)c1cccs1,train,8,0,1,134973
pos,POS-C015711,COc1c(C)cnc(CN(C)C(=O)c2c(C)nn(C)c2C)c1C,train,8,0,1,470972
pos,POS-C015713,COc1c(C)cnc(CN2CCCC(N(C)c3ncc(C)cn3)C2)c1C,train,8,0,1,300356
pos,POS-C015714,COc1c(C)cnc(CN2CCOC(C(=O)N3CCCC3)C2)c1C,train,8,0,1,236106
pos,POS-C015715,COc1c(C)cnc(CSc2nc3sccc3[nH]2)c1C,train,8,0,1,454217
pos,POS-C015716,COc1c(C)cnc(C[S+]([O-])c2nc3sccc3[nH]2)c1C,train,13,0,2,64059
pos,POS-C015718,COc1c(C)cnc(Cn2cccc(-c3nc(-c4ccccc4Cl)no3)c2=O)c1C,train,5,0,1,329954
pos,POS-C015719,COc1c(C)cnc(Cn2nnc(C(C)(C)S(C)(=O)=O)n2)c1C,train,8,0,1,77361
pos,POS-C015720,COc1c(C)cnc2c1c(=O)n(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c(=O)n2C,train,8,0,1,243271
pos,POS-C015723,COc1c(C2=CC(=O)CC(OC)C(=O)O2)cc(O)c(-c2ccc(O)cc2)c1O,train,8,0,1,278925
pos,POS-C015724,COc1c(C2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)ccc(O)c1CC=C(C)C,train,8,0,1,387593
pos,POS-C015725,COc1c(C2COc3cc4c(c(O)c3C2=O)C=CC(C)(C)O4)ccc(O)c1CC=C(C)C,train,8,0,1,386651
pos,POS-C015726,COc1c(C2OCC(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(O)cc2oc(-c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(=O)c12,train,8,0,1,412616
pos,POS-C015727,COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2,train,8,0,1,550546
pos,POS-C015728,COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C,train,8,0,1,550709
pos,POS-C015730,COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12,train,5,0,1,486636
pos,POS-C015731,COc1c(CC=C(C)C)c(O)cc2oc(=O)c3c4ccc(O)cc4oc3c12,train,8,0,1,306094
pos,POS-C015732,COc1c(CN)cc(CN)cc1OCCCN1Cc2ccccc2C1,train,5,0,1,297885
pos,POS-C015734,COc1c(Cl)cc(-c2nc3ncccc3o2)cc1NC(C)=O,train,8,0,1,83267
pos,POS-C015735,COc1c(Cl)cc(C(=O)NC2=NCCS2)cc1Cl,train,8,0,1,10129
pos,POS-C015736,COc1c(Cl)cc(C(=O)Nc2cccc3ncccc23)cc1Cl,train,8,0,1,156362
pos,POS-C015739,COc1c(Cl)cc(Cl)cc1CNCc1cccs1,train,16,0,2,39348
pos,POS-C015741,COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C,train,5,0,1,239951
pos,POS-C015742,COc1c(Cl)ccc2oc3cc4c(c(OC)c3c(=O)c12)[C@H]1C=CO[C@H]1O4,train,8,0,1,238893
pos,POS-C015743,COc1c(F)cccc1C(=O)N1C[C@@H](C)CC[C@H]1CNc1ccc(Br)cn1,train,5,0,1,483571
pos,POS-C015744,COc1c(N)ccc2c1CCC[C@H](N1CCN(CCO)CC1)C2,train,16,0,1,237265
pos,POS-C015746,COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,train,30,0,1,258482
pos,POS-C015749,COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1,train,4,0,1,384515
pos,POS-C015750,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,4,0,1,497532
pos,POS-C015751,COc1c(O)c(=O)n2c3ccccc3c3ccnc1c32,train,8,0,1,81242
pos,POS-C015752,COc1c(O)c(C)cc2oc(NC(C)C(=O)O)c(O)c(=O)c12,train,5,0,1,65023
pos,POS-C015753,COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1CC(C)(O)C6C(C)=O)c23)c54,train,10,0,2,405313
pos,POS-C015754,COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1CC(C)=C6C(C)=O)c23)c54,train,9,0,2,405230
pos,POS-C015755,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,train,5,0,1,335051
pos,POS-C015756,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,train,8,0,1,365996
pos,POS-C015757,COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,train,8,0,1,118040
pos,POS-C015759,COc1c(O)cc2c(c1O)C(=O)OC(C)C2Oc1cc2c(c(O)c1OC)C(=O)OC(C)C2O,train,4,0,1,334890
pos,POS-C015760,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,4,0,1,309721
pos,POS-C015761,COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,train,5,0,1,316707
pos,POS-C015763,COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O,train,8,0,1,160779
pos,POS-C015766,COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,train,13,0,1,461000
pos,POS-C015768,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C,train,4,0,1,367781
pos,POS-C015769,COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O,train,5,0,1,549438
pos,POS-C015770,COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1CC=C(C)C,train,8,0,1,549492
pos,POS-C015771,COc1c(O)cc2oc3cc(O)c4c(c3c(=O)c2c1CC=C(C)C)OC(C)(C)CC4,train,8,0,1,367819
pos,POS-C015773,COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,train,6,0,1,461018
pos,POS-C015774,COc1c(O)ccc(C(O)CNC(C)(C)C)c1Cl,train,5,0,1,50906
pos,POS-C015776,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,7,0,1,283754
pos,POS-C015777,COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12,train,8,0,1,462055
pos,POS-C015779,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,5,0,1,338909
pos,POS-C015781,COc1c(OC(C)=O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,train,8,0,1,471945
pos,POS-C015782,COc1c(OC(C)=O)cc(OC(C)=O)c2c(=O)cc(-c3ccccc3)oc12,train,5,0,1,275986
pos,POS-C015784,COc1c(OC)c2nccc3c4ccccc4n(c1=O)c23,train,8,0,1,460864
pos,POS-C015786,COc1c(OCCCN2CCOCC2)ccc2c3n(c(=NC(=O)c4cnc(N)nc4)nc12)CCN3,train,12,0,1,358075
pos,POS-C015788,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,16,0,1,332126
pos,POS-C015789,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,5,0,1,544896
pos,POS-C015790,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,train,4,0,1,332121
pos,POS-C015792,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(O)c2oc(=O)ccc2c1O,train,5,0,1,136233
pos,POS-C015793,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,5,0,1,545228
pos,POS-C015795,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,train,5,0,1,354177
pos,POS-C015796,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,train,8,0,1,395202
pos,POS-C015797,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2,train,5,0,1,395192
pos,POS-C015799,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,7,0,1,334828
pos,POS-C015800,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,train,8,0,1,489969
pos,POS-C015801,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,5,0,1,334952
pos,POS-C015803,COc1c(S(=O)(=O)N2CCN=C2C)ccc(Cl)c1Cl,train,5,0,1,504214
pos,POS-C015804,COc1c(S(=O)(=O)NCc2cccnc2)ccc(Cl)c1Cl,train,8,0,1,507002
pos,POS-C015805,COc1c(S(=O)(=O)n2cnc(C)c2)ccc(Cl)c1Cl,train,8,0,1,10165
pos,POS-C015809,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(CC(O)C3(C)C1C2)OC4(C)C,train,5,0,1,389104
pos,POS-C015810,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(CC(OC(C)=O)C3(C)C1C2)OC4(C)C,train,5,0,1,400255
pos,POS-C015811,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(CCC3(C)C1C2)OC4(C)CO,train,8,0,1,389096
pos,POS-C015813,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,train,8,0,1,382123
pos,POS-C015814,COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)CCC3(C(C)(C)O)OC(=O)CC[C@]3(C)[C@H]1C2,train,5,0,1,381342
pos,POS-C015815,COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](O)[C@]34O[C@](OC)(CC[C@]3(C)[C@H]1C2)OC4(C)C,train,5,0,1,389077
pos,POS-C015816,COc1c2c(c(C)c3c1C(=O)OC3)O[C@@]1(C)C[C@@H](OC(C)=O)[C@]34O[C@](OC)(CC[C@]3(C)[C@H]1C2)OC4(C)C,train,8,0,1,400425
pos,POS-C015817,COc1c2c(c(O)c3c(=O)c4c(OC)c(O)ccc4oc13)C1CCCC(C)(O2)O1,train,8,0,1,309863
pos,POS-C015818,COc1c2c(c(O)c3c(=O)c4c(OC)c(OS(=O)(=O)O)ccc4oc13)C1CCCC(C)(O2)O1,train,5,0,1,309500
pos,POS-C015821,COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)CC(C)C(C)C3)OCO2,train,5,0,1,338743
pos,POS-C015822,COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)C[C@H](C)[C@H](C)C3)OCO2,train,5,0,1,338748
pos,POS-C015825,COc1c2c(cc3oc(=O)ccc13)OC(C)(C)C=C2,train,8,0,1,88769
pos,POS-C015827,COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2,train,5,0,1,343711
pos,POS-C015832,COc1c2c(cc3occ(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c(=O)c13)OCO2,train,5,0,1,351669
pos,POS-C015833,COc1c2c(nc3occc13)C(CC=C(C)C)(OC)C(O)CC2,train,5,0,1,229873
pos,POS-C015835,COc1c2ccc(C(=O)N3CC(n4c(C(C)(C)C)nc5ccccc54)C3)cc2nn1C,train,8,0,1,368255
pos,POS-C015836,COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C,train,16,0,2,472909
pos,POS-C015837,COc1c2ccccc2nc2occc12,train,6,0,1,35426
pos,POS-C015839,COc1c2ccoc2c(CC=C(C)C)c2oc(=O)ccc12,train,8,0,1,165847
pos,POS-C015840,COc1c2ccoc2c(OC)c2oc(=O)ccc12,train,13,0,1,506647
pos,POS-C015841,COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12,train,5,0,1,467195
pos,POS-C015843,COc1c2ccoc2c(OC[C@H]2OC2(C)C)c2oc(=O)ccc12,train,5,0,1,467241
pos,POS-C015846,COc1c2ccoc2cc2oc(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(=O)c12,train,6,0,1,254521
pos,POS-C015847,COc1c2ccoc2nc2c(O)cccc12,train,5,0,1,35535
pos,POS-C015849,COc1c2n(cc(C(=O)O)c1=O)C[C@@H]1OCC[C@@H](C)N1C2=O,train,6,0,1,454369
pos,POS-C015851,COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12,train,5,0,1,467226
pos,POS-C015852,COc1c2occc2cc2ccc(=O)oc12,train,13,0,1,34858
pos,POS-C015854,COc1c[nH]c(C(=O)N2CCOC(c3ccccc3)C2)cc1=O,train,8,0,1,171665
pos,POS-C015855,COc1c[nH]c(C(=O)N[C@@H]2C[C@H]2C2CCCCC2)cc1=O,train,8,0,1,148213
pos,POS-C015856,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,8,0,1,260878
pos,POS-C015857,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,train,8,0,1,413946
pos,POS-C015858,COc1cc(-c2c(NC(=O)c3ccco3)oc3c(C)cccc3c2=O)cc(OC)c1OC,train,5,0,1,363381
pos,POS-C015859,COc1cc(-c2c3c(c(O)c4cc5c(cc24)OCO5)COC3=O)cc(OC)c1OC,train,8,0,1,329770
pos,POS-C015860,COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)cc(OC)c1OC,train,5,0,1,379498
pos,POS-C015862,COc1cc(-c2cc(-c3ccncc3)nc(N3CCOCC3)n2)cc(OC)c1OC,train,7,0,1,490477
pos,POS-C015864,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)cc4)c(O)cc3o2)ccc1O,train,5,0,1,421591
pos,POS-C015865,COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc(O)c1OC,train,8,0,1,205464
pos,POS-C015866,COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1O,train,5,0,1,160701
pos,POS-C015867,COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC,train,8,0,1,314908
pos,POS-C015868,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,5,0,1,354161
pos,POS-C015870,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O,train,5,0,1,160696
pos,POS-C015871,COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O,train,5,0,1,461013
pos,POS-C015872,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,8,0,1,393778
pos,POS-C015873,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,6,0,1,399445
pos,POS-C015874,COc1cc(-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)cc(OC)c1OC,train,8,0,1,406561
pos,POS-C015877,COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,train,5,0,1,21736
pos,POS-C015878,COc1cc(-c2ccc(C(F)(F)F)cc2)nc(NC2CCCCC2)n1,train,5,0,1,216503
pos,POS-C015879,COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1C1=CC(=O)OC1CC(=O)O,train,8,0,1,278933
pos,POS-C015881,COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C,train,8,0,1,289750
pos,POS-C015882,COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1,train,4,0,1,550174
pos,POS-C015883,COc1cc(-c2cn(CC(=O)NC3CCCCC3)nn2)ccc1Cl,train,5,0,1,525287
pos,POS-C015884,COc1cc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)ccc1O,train,5,0,1,489885
pos,POS-C015885,COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc(O)c1OC,train,5,0,1,205420
pos,POS-C015888,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,train,8,0,1,367748
pos,POS-C015889,COc1cc(-c2coc3cc4c(c(O)c3c2=O)OCO4)cc(O)c1OC,train,8,0,1,201125
pos,POS-C015890,COc1cc(-c2coc3cc4c(c(OC)c3c2=O)OCO4)cc(OC)c1OC,train,5,0,1,278905
pos,POS-C015891,COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)sc2CCC2CCCCC2)c(OC)cc1Cl,train,4,0,1,410590
pos,POS-C015892,COc1cc(-c2nc3cccc(C)n3c2Nc2ccc3c(c2)OCCO3)ccc1O,train,8,0,1,350006
pos,POS-C015893,COc1cc(-c2nc3ccccc3s2)cc(Br)c1O,train,8,0,1,55110
pos,POS-C015894,COc1cc(-c2nc3ccccc3s2)ccc1O,train,8,0,1,508948
pos,POS-C015895,COc1cc(-c2nn(C3CCC(N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C,train,5,0,1,413955
pos,POS-C015897,COc1cc(-c2nnc3sc(-c4cc(CC(C)C)[nH]n4)nn23)cc(OC)c1OC,train,5,0,1,260757
pos,POS-C015898,COc1cc(-c2nnc3sc(N)nn23)cc(OC)c1OC,train,8,0,1,25677
pos,POS-C015899,COc1cc(-c2nnn(-c3ccccc3)c2N)cc(OC)c1OC,train,8,0,1,172548
pos,POS-C015900,COc1cc(-c2noc(-c3ccccc3NC(=O)c3cccnc3)n2)cc(OC)c1OC,train,5,0,1,349401
pos,POS-C015901,COc1cc(-c2noc(C(C)(C)C3CC3)n2)ccn1,train,8,0,1,68719
pos,POS-C015902,COc1cc(-c2noc(C3NCCOc4ccccc43)n2)ccc1C,train,5,0,1,533456
pos,POS-C015903,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,5,0,1,403348
pos,POS-C015904,COc1cc(-c2oc3c(OC)c(OC)cc(OC)c3c(=O)c2OC)cc(OC)c1OC,train,8,0,1,338901
pos,POS-C015905,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,8,0,1,415270
pos,POS-C015906,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,5,0,1,403335
pos,POS-C015907,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,8,0,1,414124
pos,POS-C015908,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(OC)c1O,train,5,0,1,160808
pos,POS-C015909,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O,train,3,0,1,332175
pos,POS-C015910,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)ccc1O,train,6,0,1,335056
pos,POS-C015911,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,8,0,1,497508
pos,POS-C015912,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,21,0,1,334983
pos,POS-C015913,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,train,10,0,1,497453
pos,POS-C015914,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,5,0,1,497463
pos,POS-C015915,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,5,0,1,414114
pos,POS-C015916,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,8,0,1,497478
pos,POS-C015919,COc1cc(-c2oc3cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc(O)c3c(=O)c2OC)ccc1O,train,5,0,1,351695
pos,POS-C015922,COc1cc(/C(C)=C/C(C)CC(=O)O)oc(=O)c1C,train,8,0,1,72734
pos,POS-C015923,COc1cc(/C(C)=C/C(C)CCCC(=O)O)oc(=O)c1C,train,8,0,1,150001
pos,POS-C015926,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O,train,8,0,1,486651
pos,POS-C015927,COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)cc2)ccc1O,train,8,0,1,278826
pos,POS-C015929,COc1cc(/C=C/C(=O)N2CCC=CC2=O)cc(OC)c1OC,train,3,0,1,524282
pos,POS-C015930,COc1cc(/C=C/C(=O)N2CCCCCCC2)cc(OC)c1OC,train,8,0,1,270952
pos,POS-C015931,COc1cc(/C=C/C(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,train,15,0,1,546431
pos,POS-C015932,COc1cc(/C=C/C(=O)NCC(O)c2ccc(O)cc2)ccc1O,train,9,0,1,215774
pos,POS-C015933,COc1cc(/C=C/C(=O)NCCCCN)ccc1O,train,8,0,1,511214
pos,POS-C015934,COc1cc(/C=C/C(=O)NCCCCNC(C)=O)ccc1O,train,8,0,1,148633
pos,POS-C015935,COc1cc(/C=C/C(=O)NCCc2c[nH]c3ccc(O)cc23)ccc1O,train,8,0,1,282670
pos,POS-C015936,COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc(OC)c1O,train,8,0,1,257819
pos,POS-C015937,COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1O,train,8,0,1,215623
pos,POS-C015939,COc1cc(/C=C/C(=O)NCCn2c(C)cc3ccccc32)cc(OC)c1OC,train,5,0,1,355847
pos,POS-C015940,COc1cc(/C=C/C(=O)OC2C(CO)OC(OCCc3ccc(O)c(OC)c3)C(O)C2OC2OC(C)C(O)C(O)C2O)ccc1O,train,5,0,1,409409
pos,POS-C015941,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,8,0,1,395445
pos,POS-C015942,COc1cc(/C=C/C(=O)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]2O)ccc1O,train,5,0,1,406760
pos,POS-C015943,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,8,0,1,417777
pos,POS-C015944,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,5,0,1,555311
pos,POS-C015946,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,train,5,0,1,392547
pos,POS-C015947,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,5,0,1,496903
pos,POS-C015948,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,5,0,1,496257
pos,POS-C015950,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,5,0,1,416163
pos,POS-C015951,COc1cc(/C=C/C(=O)c2ccc(O)cc2O)ccc1O,train,8,0,1,122160
pos,POS-C015952,COc1cc(/C=C/C(N)=O)ccc1O,train,5,0,1,2140
pos,POS-C015953,COc1cc(/C=C/C(O)=C/C(=O)CCc2ccc(O)c(OC)c2)ccc1O,train,8,0,1,314831
pos,POS-C015954,COc1cc(/C=C/C=C/C=C/C(C)=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)oc(=O)c1C,train,5,0,1,548078
pos,POS-C015955,COc1cc(/C=C/C=O)ccc1OC(C)Cc1cc(OC)c(OC)c(OC)c1,train,5,0,1,490730
pos,POS-C015960,COc1cc(/C=C/c2ccc(OC)cc2OC)cc(OC)c1,train,8,0,1,219834
pos,POS-C015963,COc1cc(/C=C2\CC[C@H]3COC[C@@H](c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1,train,4,0,1,384017
pos,POS-C015965,COc1cc(/C=N/NC(=O)C2CCC(C(C)(C)C)CC2)ccc1OCC(N)=O,train,8,0,1,326456
pos,POS-C015966,COc1cc(/C=N/NC(=O)CN2CCCCC2)cc(OC)c1OC,train,5,0,1,194685
pos,POS-C015967,COc1cc(/C=N/NC(=O)COc2cccc3ccccc23)ccc1OC(=O)c1ccc2c(c1)OCO2,train,8,0,1,397567
pos,POS-C015968,COc1cc(/C=N/NC(=O)CSc2ccccc2C)ccc1C,train,8,0,1,217224
pos,POS-C015970,COc1cc(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)cc(Cl)c1OCC(=O)O,train,5,0,1,239086
pos,POS-C015971,COc1cc(/C=N/NC(=O)c2sc(N)nc2C)ccc1OCc1ccc(Cl)cc1Cl,train,5,0,1,537464
pos,POS-C015972,COc1cc(/C=N/NC(=O)c2sccc2C)cc(OC)c1OC,train,8,0,1,135214
pos,POS-C015973,COc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OCc1ccccc1,train,5,0,1,331639
pos,POS-C015974,COc1cc(/C=N/O)nc(-c2ccccn2)c1,train,8,0,1,22683
pos,POS-C015975,COc1cc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc(OC)c1OC,train,5,0,1,213980
pos,POS-C015978,COc1cc(=O)[nH]cc1C(=O)N1CCCC1C1CCCCC1,train,8,0,1,192448
pos,POS-C015979,COc1cc(=O)[nH]cc1C(=O)N1CCCCCC1c1cccn1C,train,5,0,1,228120
pos,POS-C015980,COc1cc(=O)[nH]cc1C(=O)N1CCOC(c2ccsc2)C1,train,5,0,1,93722
pos,POS-C015981,COc1cc(=O)c(C(=O)NC(C)C)nn1-c1ccc(F)cc1,train,13,0,1,92900
pos,POS-C015982,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,train,8,0,1,544758
pos,POS-C015984,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NC1CCCCCC1,train,8,0,1,258407
pos,POS-C015986,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)Nc1ccc(F)c(Cl)c1,train,5,0,1,198249
pos,POS-C015987,COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CCC(n2nccn2)C1,train,5,0,1,250348
pos,POS-C015990,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCc1ccco1,train,5,0,1,204455
pos,POS-C015994,COc1cc(=O)n(-c2ccccc2C)nc1C(=O)N1c2ccc(F)cc2CCC1C,train,5,0,1,350767
pos,POS-C015998,COc1cc(=O)n(C)cc1C(=O)N1CCC(COc2ncc(Br)cn2)CC1,train,5,0,1,219965
pos,POS-C015999,COc1cc(=O)n(C)cc1C(=O)N1CCC(Cn2c(C)nc3ccccc3c2=O)CC1,train,8,0,1,356251
pos,POS-C016000,COc1cc(=O)n(C)cc1C(=O)N1CCC(Oc2nccs2)C1,train,5,0,1,458410
pos,POS-C016001,COc1cc(=O)n(C)cc1C(=O)N1CCN(C(=O)c2ccco2)CC1,train,5,0,1,176565
pos,POS-C016002,COc1cc(=O)n2c(c1C(=O)NCCn1cccc1)CCC2,train,8,0,1,138554
pos,POS-C016003,COc1cc(=O)n2c(c1C(=O)NCc1ccc(F)cc1)CCCC2,train,8,0,1,473648
pos,POS-C016004,COc1cc(=O)n2c(c1C(=O)Nc1cc(F)cc(F)c1)CCCC2,train,6,0,1,163792
pos,POS-C016005,COc1cc(=O)n2c(c1C(=O)Nc1ccc(C(C)=O)cc1)CCC2,train,5,0,1,211008
pos,POS-C016006,COc1cc(=O)oc(/C=C/C=C/C=C/C=C/[C@@]2(C)O[C@@H](C)[C@@](C)(O)[C@@H]2O)c1C,train,5,0,1,343904
pos,POS-C016009,COc1cc(Br)c(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,train,8,0,1,281193
pos,POS-C016010,COc1cc(Br)c2oc(C3CCNCC3)cc2c1,train,5,0,1,65119
pos,POS-C016011,COc1cc(Br)cc(C(=O)NCCn2cnnc2C)c1,train,5,0,1,42806
pos,POS-C016012,COc1cc(Br)cc(CNCc2nc3ccccc3[nH]2)c1OC,train,8,0,1,169814
pos,POS-C016013,COc1cc(Br)cc2cc(C(=O)N3CCN(c4ccc(C)c(Cl)c4)CC3)c(=O)oc12,train,5,0,1,330958
pos,POS-C016015,COc1cc(C(=O)C2(C)OC2(C)C(=O)c2ccc(O)c(OC)c2)ccc1O,train,5,0,1,482490
pos,POS-C016018,COc1cc(C(=O)N(C)C2CCNCC2)ccc1C,train,8,0,1,110098
pos,POS-C016019,COc1cc(C(=O)N(CCC2CCCN2C)C/C(C)=C/c2ccccc2F)cc(OC)c1OC,train,21,0,1,395564
pos,POS-C016021,COc1cc(C(=O)N(Cc2ccco2)Cc2cc3ccc(C)cc3[nH]c2=O)cc(OC)c1OC,train,8,0,1,385224
pos,POS-C016022,COc1cc(C(=O)N/N=C(\C)c2cccnc2)cc(OC)c1OC,train,5,0,1,176466
pos,POS-C016023,COc1cc(C(=O)N/N=C/C2CC=CCC2)cc(OC)c1OC,train,8,0,1,187190
pos,POS-C016024,COc1cc(C(=O)N/N=C/c2ccc(C)o2)ccc1OC(C)C,train,8,0,1,524826
pos,POS-C016026,COc1cc(C(=O)N/N=C2\CC3CCC2C3)cc(OC)c1OC,train,5,0,1,187177
pos,POS-C016027,COc1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)cc(OC)c1OC,train,8,0,1,341428
pos,POS-C016028,COc1cc(C(=O)N2CCC(C(=O)O)C2)ccc1F,train,5,0,1,41911
pos,POS-C016030,COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C,train,4,0,1,409187
pos,POS-C016031,COc1cc(C(=O)N2CCC(c3nc4cccnc4n3C)C2)ccc1C,train,7,0,1,287672
pos,POS-C016032,COc1cc(C(=O)N2CCC(n3cnc4ncccc4c3=O)CC2)cc(OC)c1OC,train,8,0,1,338387
pos,POS-C016033,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1,train,6,0,1,398828
pos,POS-C016037,COc1cc(C(=O)N2CCCC(C)(C(=O)NCc3ccc(F)cc3)C2)cc(OC)c1OC,train,5,0,1,369304
pos,POS-C016038,COc1cc(C(=O)N2CCCC2Cc2ccc(F)cc2)ncn1,train,8,0,1,170930
pos,POS-C016039,COc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(F)cc(F)cc12,train,5,0,1,483576
pos,POS-C016040,COc1cc(C(=O)N2CCN(C(=O)c3nc4nc(C)cc(C)n4n3)CC2)ccc1C,train,8,0,1,318906
pos,POS-C016042,COc1cc(C(=O)N2CCS(=O)(=O)CC2)c2ccccc2n1,train,7,0,1,93737
pos,POS-C016043,COc1cc(C(=O)N2CC[C@@H](O)[C@@H](N)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12,train,6,0,1,394338
pos,POS-C016044,COc1cc(C(=O)N2C[C@H](N)CC[C@@H]2C)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12,train,5,0,1,394675
pos,POS-C016045,COc1cc(C(=O)N2c3ccccc3CCC2C)cc(OC)c1OC,train,8,0,1,291400
pos,POS-C016046,COc1cc(C(=O)NC(=S)N2CCCCC2)cc(OC)c1OC,train,8,0,1,464097
pos,POS-C016047,COc1cc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCC2)cc(OC)c1OC,train,8,0,1,316877
pos,POS-C016049,COc1cc(C(=O)NC(CCO)C2CCOCC2)on1,train,5,0,1,51230
pos,POS-C016050,COc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,train,5,0,1,257832
pos,POS-C016051,COc1cc(C(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC,train,5,0,1,391533
pos,POS-C016053,COc1cc(C(=O)NC2CCCC2)cc(OC)c1Br,train,5,0,1,510499
pos,POS-C016054,COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC,train,16,0,1,110539
pos,POS-C016055,COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,train,13,0,1,552502
pos,POS-C016056,COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,train,5,0,1,395559
pos,POS-C016058,COc1cc(C(=O)NC2CCOC(C)(C)C2)cc2c1OCCO2,train,8,0,1,470754
pos,POS-C016059,COc1cc(C(=O)NC2CCS(=O)(=O)C2)cc(OC)c1OC,train,5,0,1,74980
pos,POS-C016060,COc1cc(C(=O)NC2CN(c3cnccn3)C2)cc(OC)c1OC,train,8,0,1,181292
pos,POS-C016064,COc1cc(C(=O)NCC(c2cccs2)N2CCc3ccccc32)cc(OC)c1OC,train,8,0,1,367252
pos,POS-C016065,COc1cc(C(=O)NCC2(c3cccs3)CC2)cc(OC)c1OC,train,8,0,1,223077
pos,POS-C016066,COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,train,8,0,1,490687
pos,POS-C016067,COc1cc(C(=O)NCCC2=CCCCC2)cc(OC)c1OC,train,8,0,1,234305
pos,POS-C016068,COc1cc(C(=O)NCCCn2ccnc2)cc(OC)c1OC,train,8,0,1,463773
pos,POS-C016069,COc1cc(C(=O)NCCN2CCCC2)cc(OC)c1OC,train,8,0,1,152594
pos,POS-C016070,COc1cc(C(=O)NCCO)ccc1O,train,5,0,1,4017
pos,POS-C016071,COc1cc(C(=O)NCCc2csc(-c3ccc(Cl)cc3)n2)cc(OC)c1OC,train,5,0,1,310206
pos,POS-C016072,COc1cc(C(=O)NCCc2nc(-c3cccc(Cl)c3)no2)ccc1Cl,train,5,0,1,201196
pos,POS-C016073,COc1cc(C(=O)NCCn2nc(-c3ccc(Cl)cc3)ccc2=O)cc(OC)c1OC,train,8,0,1,489699
pos,POS-C016074,COc1cc(C(=O)NCCn2ncc3c(N4CC(C)OC(C)C4)ncnc32)cc(OC)c1OC,train,8,0,1,359370
pos,POS-C016075,COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,train,13,0,1,324080
pos,POS-C016076,COc1cc(C(=O)NCc2ccccn2)cc(OC)c1OC,train,8,0,1,517864
pos,POS-C016077,COc1cc(C(=O)NCc2nc(=O)c(C)c(C)[nH]2)cc(OC)c1OC,train,8,0,1,525623
pos,POS-C016078,COc1cc(C(=O)NCc2nc(C)c(C(=O)O)s2)ccc1C,train,8,0,1,93744
pos,POS-C016079,COc1cc(C(=O)NCc2nnnn2C2CCCCC2)cc(OC)c1OC,train,8,0,1,531591
pos,POS-C016082,COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC,train,8,0,1,540098
pos,POS-C016083,COc1cc(C(=O)Nc2cc(C)nn2C)cc(OC)c1OC,train,8,0,1,103334
pos,POS-C016086,COc1cc(C(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2C)cc(OC)c1OC,train,5,0,1,311770
pos,POS-C016088,COc1cc(C(=O)Nc2ccc(Cl)c(-c3nc4ncccc4o3)c2)cc(OC)c1OC,train,8,0,1,328979
pos,POS-C016089,COc1cc(C(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CCC3)cc(OC)c1OC,train,8,0,1,355941
pos,POS-C016091,COc1cc(C(=O)Nc2ccc3oc(-c4ccccc4F)cc(=O)c3c2)cc(OC)c1OC,train,8,0,1,373631
pos,POS-C016093,COc1cc(C(=O)Nc2cccc(OCC(=O)N(C)C)c2)cc(OC)c1C,train,8,0,1,292690
pos,POS-C016094,COc1cc(C(=O)Nc2ccccc2-c2cn3c(CN4CCNCC4)csc3n2)cc(OC)c1OC,train,8,0,1,386940
pos,POS-C016095,COc1cc(C(=O)Nc2cnn(-c3ccccc3Cl)c2)on1,train,5,0,1,56325
pos,POS-C016097,COc1cc(C(=O)Nc2nc(C)cs2)cc(OC)c1OC,train,5,0,1,66784
pos,POS-C016098,COc1cc(C(=O)Nc2nc3c(s2)CCCC3)cc(OC)c1OC,train,8,0,1,180457
pos,POS-C016099,COc1cc(C(=O)Nc2nc3ccccc3n2C)cc(OC)c1OC,train,8,0,1,213998
pos,POS-C016100,COc1cc(C(=O)Nc2nnc(Cc3ccccc3)s2)cc(OC)c1OC,train,8,0,1,249730
pos,POS-C016101,COc1cc(C(=O)Nc2onc3c2CCC3)cc(OC)c1OC,train,5,0,1,517971
pos,POS-C016102,COc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc(OC)c1OC,train,5,0,1,292783
pos,POS-C016103,COc1cc(C(=O)O)c2ccccc2n1,train,8,0,1,21206
pos,POS-C016104,COc1cc(C(=O)O)cc(NS(=O)(=O)c2cnn(C(C)C)c2)c1OC,train,5,0,1,103502
pos,POS-C016105,COc1cc(C(=O)O)ccc1CCNC(=O)C1(C)CCCO1,train,5,0,1,147558
pos,POS-C016106,COc1cc(C(=O)O)ccc1CCNC(=O)C1CCN(C(=O)N(C)C)CC1,train,8,0,1,536498
pos,POS-C016107,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,4,0,1,408450
pos,POS-C016108,COc1cc(C(=O)O)ccc1OC(C)Cc1cc(OC)c(OC)c(OC)c1,train,1,0,1,294146
pos,POS-C016111,COc1cc(C(=O)O)nc(C(=O)NCC2(c3ccccc3)CC2)c1,train,8,0,1,210741
pos,POS-C016112,COc1cc(C(=O)O)nn1C,train,5,0,1,430748
pos,POS-C016113,COc1cc(C(=O)OC(c2ccccc2)c2nccc3ccccc23)cc(OC)c1OC,train,3,0,1,383963
pos,POS-C016115,COc1cc(C(=O)OC2CCN(C)CC2)cc(OC)c1OC,train,8,0,1,152116
pos,POS-C016116,COc1cc(C(=O)OCC(=O)N2CCN(c3ccccc3F)CC2)cc(OC)c1OC,train,5,0,1,339155
pos,POS-C016118,COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O,train,16,0,1,77069
pos,POS-C016120,COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,train,7,0,1,409811
pos,POS-C016121,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,5,0,1,379264
pos,POS-C016123,COc1cc(C(=O)OCc2cccc(COC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC,train,8,0,1,392917
pos,POS-C016124,COc1cc(C(=O)O[C@@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2cc(O)c(O)c(O)c2)cc(O)c1O,train,5,0,1,349512
pos,POS-C016125,COc1cc(C(=O)Oc2ccc3c(OC)c4ccoc4nc3c2OC)cc(OC)c1OC,train,5,0,1,350407
pos,POS-C016130,COc1cc(C(C)=O)c(OC)c2c1OC(C)(C)C=C2,train,8,0,1,101654
pos,POS-C016132,COc1cc(C(C)=O)ccc1OCC(=O)Nc1cc(N2CCC(C)CC2)ncn1,train,5,0,1,322201
pos,POS-C016133,COc1cc(C(C)=O)ccc1OCC(O)CN1CCCCCC1,train,8,0,1,236545
pos,POS-C016134,COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C,train,16,0,2,463717
pos,POS-C016135,COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,train,16,0,1,367945
pos,POS-C016136,COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1cc(Cl)ccc1C,train,5,0,1,304006
pos,POS-C016137,COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I,train,8,0,1,68603
pos,POS-C016138,COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O,train,16,0,1,74315
pos,POS-C016141,COc1cc(C(C)NCC2(O)CCN(C)C2)ccc1S(C)(=O)=O,train,8,0,1,154182
pos,POS-C016142,COc1cc(C(C)O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,train,8,0,1,369286
pos,POS-C016143,COc1cc(C(CC(C)C)NC(=O)C(O)CC(N)C(=O)O)oc(=O)c1,train,8,0,1,152688
pos,POS-C016144,COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12,train,3,0,1,238926
pos,POS-C016145,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,15,0,1,408670
pos,POS-C016146,COc1cc(C(N)=O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1,train,8,0,1,482135
pos,POS-C016149,COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCOCC2)c2ccccc12,train,8,0,1,380714
pos,POS-C016150,COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C,train,5,0,1,322491
pos,POS-C016152,COc1cc(C)c(C(=O)N2CCCC2c2nncn2C)cc1C(=O)O,train,5,0,1,181222
pos,POS-C016154,COc1cc(C)c(C(=O)NCC2CCCO2)cc1C(=O)O,train,5,0,1,104968
pos,POS-C016155,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,train,8,0,1,424941
pos,POS-C016156,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,train,5,0,1,317376
pos,POS-C016158,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,8,0,1,415074
pos,POS-C016160,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,8,0,1,417194
pos,POS-C016161,COc1cc(C)c(C(C)NC(=O)CN2CCOC3(CCC3)C2)cc1OC,train,8,0,1,485079
pos,POS-C016162,COc1cc(C)c(C(C)NC(=O)N2CCC2)cc1OC,train,5,0,1,110238
pos,POS-C016163,COc1cc(C)c(C(C)NC(=O)c2ccc3[nH]c(=O)n(C)c3c2)cc1OC,train,5,0,1,289897
pos,POS-C016164,COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(C)c1ccsc1,train,5,0,1,191881
pos,POS-C016165,COc1cc(C)c(C)cc1S(=O)(=O)NCC(c1cccs1)N1CCOCC1,train,8,0,1,268576
pos,POS-C016166,COc1cc(C)c(C)cc1S(=O)(=O)NCCc1ccc(-c2ccnn2C)cc1,train,8,0,1,320040
pos,POS-C016167,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc(N2CCCC2=O)cc1,train,5,0,1,479935
pos,POS-C016168,COc1cc(C)c(C)cc1S(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)CCO2,train,8,0,1,259384
pos,POS-C016169,COc1cc(C)c(NC(=O)[C@H]2CCCC(=O)N2)c(C)c1C,train,8,0,1,148275
pos,POS-C016170,COc1cc(C)c(S(=O)(=O)N2CCC(c3nnc4ccc(C5CC5)nn34)CC2)cc1C,train,8,0,1,342482
pos,POS-C016171,COc1cc(C)c(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)cc1C(C)C,train,8,0,1,234981
pos,POS-C016172,COc1cc(C)c(S(=O)(=O)Nc2cn[nH]c2C)cc1C,train,5,0,1,47092
pos,POS-C016173,COc1cc(C)c(Sc2cnc(N)s2)cc1C(=O)N1CCN(C(C)=O)CC1,train,13,0,2,225984
pos,POS-C016174,COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1,train,8,0,1,411175
pos,POS-C016175,COc1cc(C)c2c(=O)c(-c3ccccc3)coc2c1,train,5,0,1,160472
pos,POS-C016180,COc1cc(C)c2c(OC)c(C)c(=O)oc2c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,266167
pos,POS-C016182,COc1cc(C)c2c(c1)CCC/C2=N\NC(=O)CSc1ccccc1C,train,5,0,1,317646
pos,POS-C016183,COc1cc(C)c2c(n1)oc1c(=O)n(CCCCc3ccccc3)cnc12,train,5,0,1,311222
pos,POS-C016185,COc1cc(C)cc(CNC(=O)NC2CC(=O)N(C3CC3)C2)c1,train,5,0,1,190107
pos,POS-C016186,COc1cc(C)cc(CNC(=O)[C@@H]2Cc3ccccc3N2C(C)=O)c1,train,5,0,1,483139
pos,POS-C016188,COc1cc(C)cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c12,train,5,0,1,375810
pos,POS-C016190,COc1cc(C)ccc1C(=O)N1CCC2(NC(=O)CCNC(N)=O)CCCC12,train,8,0,1,299434
pos,POS-C016194,COc1cc(C)cnc1C(=O)O,train,8,0,1,439079
pos,POS-C016195,COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1,train,13,0,2,480164
pos,POS-C016196,COc1cc(C)n(CCNC(=O)Cc2ccc3c(c2)OCO3)c(=O)c1,train,8,0,1,218042
pos,POS-C016198,COc1cc(C)nc(N2CC(OC)(c3ccnn3C)C2)n1,train,8,0,1,510798
pos,POS-C016199,COc1cc(C)nc(N2CCCC(C(=O)O)C2)n1,train,8,0,1,30317
pos,POS-C016200,COc1cc(C)nc(N2CCN(C(=O)CC(C)(C)c3ccccc3)CC2)n1,train,8,0,1,324164
pos,POS-C016202,COc1cc(C)nc(NC(=O)Cc2ccc(C)cc2)n1,train,8,0,1,96113
pos,POS-C016204,COc1cc(C/C(=C/NC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2,train,8,0,1,493942
pos,POS-C016205,COc1cc(C2(C(=O)Nc3cn[nH]c3)CCCC2)ccc1C,train,8,0,1,183003
pos,POS-C016206,COc1cc(C2=CC(=O)OC2CC(=O)O)c(OC)c(O)c1-c1ccc(O)cc1,train,5,0,1,278941
pos,POS-C016208,COc1cc(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C,train,8,0,1,494975
pos,POS-C016209,COc1cc(C2C=C(c3ccc(Cl)cc3Cl)Nc3ncnn32)cc(OC)c1OC,train,5,0,1,277132
pos,POS-C016212,COc1cc(C2CC(c3ccccc3)=NN2C(N)=S)cc(OC)c1OC,train,5,0,1,256489
pos,POS-C016214,COc1cc(C2NCCC3(OCCO3)C2(C)C)cc(OC)c1OC,train,16,0,1,236558
pos,POS-C016215,COc1cc(C2NN=C3SC=C(c4ccccc4)N3N2)ccc1O,train,5,0,1,522730
pos,POS-C016216,COc1cc(C2OC(c3cc(OC)c(O)c(OC)c3)C(C)C2C)cc(OC)c1O,train,2,0,1,343959
pos,POS-C016217,COc1cc(C2OC(c3cc(OC)c(OC)c(OC)c3)C(C)C2C)cc(OC)c1OC,train,8,0,1,371652
pos,POS-C016218,COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)NC(CCC(=O)O)C(=O)O)cc3C2CO)ccc1O,train,8,0,1,378518
pos,POS-C016220,COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,train,5,0,1,494745
pos,POS-C016221,COc1cc(C2Oc3cc4oc(=O)ccc4cc3OC2CO)cc(OC)c1O,train,5,0,1,278951
pos,POS-C016222,COc1cc(C2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3OC2CO)ccc1O,train,5,0,1,373859
pos,POS-C016223,COc1cc(C2SCC(=O)N2Cc2ccco2)cc(OC)c1OC,train,5,0,1,178184
pos,POS-C016224,COc1cc(C2c3cc(O)c(OC)cc3CC(CO)C2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,train,5,0,1,388866
pos,POS-C016226,COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1OC,train,8,0,1,335149
pos,POS-C016227,COc1cc(C=NNC(=O)c2ccncc2)ccc1OC(C)=O,train,8,0,1,124423
pos,POS-C016228,COc1cc(C=O)ccc1OC(C)Cc1cc(OC)c(OC)c(OC)c1,train,5,0,1,294045
pos,POS-C016229,COc1cc(CC(=O)N2CCC(c3ccccc3)C2)ccc1O,train,8,0,1,534576
pos,POS-C016230,COc1cc(CC(=O)N2CCCC2c2nc(-c3ccc(C)cc3)no2)cc(OC)c1,train,8,0,1,354980
pos,POS-C016231,COc1cc(CC(=O)N2CCOCC2c2c(C)n[nH]c2C)ccc1C,train,8,0,1,267111
pos,POS-C016232,COc1cc(CC(=O)N2CCc3cc(-c4csc(C)n4)ccc32)cc(OC)c1,train,8,0,1,334111
pos,POS-C016237,COc1cc(CCC(=O)N[C@@H](Cc2ccccc2)C(=O)O)on1,train,5,0,1,517932
pos,POS-C016239,COc1cc(CCN(C)C)c2ccc3ccccc3c2c1OC,train,8,0,1,291013
pos,POS-C016240,COc1cc(CCN)c(Cc2cc(OC)c(OC)cc2CCN)cc1OC,train,8,0,1,325771
pos,POS-C016241,COc1cc(CCN)ccc1O,train,5,0,1,441960
pos,POS-C016242,COc1cc(CCNC(=O)[C@]23CCC[C@H]2NCC3)ccn1,train,8,0,1,150383
pos,POS-C016243,COc1cc(CCO)ccc1NC(=O)C1CC1(C)C,train,8,0,1,109350
pos,POS-C016244,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,8,0,1,416173
pos,POS-C016245,COc1cc(CCc2cc(NC(=O)c3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3)n[nH]2)cc(OC)c1,train,5,0,1,388598
pos,POS-C016246,COc1cc(CCc2cc(OC)c(O)c(OC)c2)ccc1O,train,5,0,1,469684
pos,POS-C016247,COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC,train,8,0,1,490870
pos,POS-C016248,COc1cc(CCc2ccc3c(c2)OCO3)oc(=O)c1,train,8,0,1,88824
pos,POS-C016251,COc1cc(CN(C)c2nccc(CO)n2)sn1,train,8,0,1,15999
pos,POS-C016252,COc1cc(CN(CCc2ccccn2)C(=O)CCCCc2ccccc2)ccc1OCc1ccccc1,train,5,0,1,412590
pos,POS-C016253,COc1cc(CN2C3CCC2CC(n2cccn2)C3)cc(OC)c1,train,8,0,1,266956
pos,POS-C016257,COc1cc(CN2CCN(C(=O)C3CC3)CC2)cc(OC)c1,train,8,0,1,192640
pos,POS-C016258,COc1cc(CN2CCN(C3CCCC3)CC2)cc(OC)c1,train,8,0,1,236708
pos,POS-C016259,COc1cc(CN2CCN(c3cnsn3)CC2)cc(OC)c1,train,8,0,1,106463
pos,POS-C016260,COc1cc(CN2CCN(c3nc4ccccc4o3)CC2)cc(OC)c1,train,8,0,1,289779
pos,POS-C016262,COc1cc(CN2CCOC(C(=O)NC3CC3)C2)cc(OC)c1,train,8,0,1,192985
pos,POS-C016263,COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1,train,5,0,1,496434
pos,POS-C016264,COc1cc(CNC(=O)C2CCN(c3nc(C4CCC4)nc4csc(C)c34)CC2)cc(OC)c1,train,6,0,1,388193
pos,POS-C016265,COc1cc(CNC(=O)CC2CCN(c3ccnc(OC)n3)CC2)cc(OC)c1,train,6,0,1,324371
pos,POS-C016266,COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O,train,29,0,1,236444
pos,POS-C016267,COc1cc(CNC(=O)CCCC/C=C\C(C)C)ccc1O,train,16,0,1,236449
pos,POS-C016268,COc1cc(CNC(=O)CCCCCC(C)C)ccc1O,train,5,0,1,196897
pos,POS-C016269,COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,train,13,0,1,237574
pos,POS-C016270,COc1cc(CNC(=O)CCCCCCCC(C)C)ccc1O,train,8,0,1,272834
pos,POS-C016271,COc1cc(CNC(=O)N2CCCC2Cc2ccccc2)ccc1OCC(N)=O,train,8,0,1,342203
pos,POS-C016272,COc1cc(CNC(=O)N2CCOCC2)c2ccccc2n1,train,8,0,1,138457
pos,POS-C016273,COc1cc(CNC(=O)NC2CCCC23CCOCC3)ccc1C,train,8,0,1,271231
pos,POS-C016274,COc1cc(CNC(=O)NC2c3ccccc3CC2O)ccn1,train,8,0,1,175481
pos,POS-C016275,COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1,train,15,0,2,509344
pos,POS-C016276,COc1cc(CNC(=O)c2cc(F)ccc2F)ccc1C(=O)O,train,5,0,1,118952
pos,POS-C016277,COc1cc(CNC(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)cc(OC)c1,train,5,0,1,374504
pos,POS-C016278,COc1cc(CNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)cc(Cl)c1OC,train,8,0,1,223415
pos,POS-C016280,COc1cc(CNC(=O)c2nn(C)c(=O)c3ccccc23)cc(OC)c1OC,train,5,0,1,285091
pos,POS-C016281,COc1cc(CNC(C)(C)C)ccc1OCc1ccccc1F,train,5,0,1,263869
pos,POS-C016283,COc1cc(CNC(C)(C)CO)ccc1OCc1nc(C)no1,train,13,0,2,151001
pos,POS-C016284,COc1cc(CNC2CC2)cc(Br)c1OCC(N)=O,train,5,0,1,452041
pos,POS-C016285,COc1cc(CNC2CC2)ccc1OCc1ccc(F)cc1,train,5,0,1,530176
pos,POS-C016287,COc1cc(CNC2CCCCC2)cc(Br)c1OCC#N,train,8,0,1,144674
pos,POS-C016290,COc1cc(CNCC(O)c2ccccc2)ccc1OCc1c(F)cccc1Cl,train,8,0,1,546977
pos,POS-C016291,COc1cc(CNCCN(C)C)ccc1OCCc1ccccc1,train,8,0,1,540592
pos,POS-C016293,COc1cc(CNCc2ccccn2)cc(Br)c1OCc1cccnc1,train,5,0,1,281107
pos,POS-C016294,COc1cc(CNCc2ccco2)cc(Br)c1OC,train,5,0,1,454294
pos,POS-C016296,COc1cc(CNc2ccc(Cl)c(-c3nc4ncccc4o3)c2)ccc1OCC(N)=O,train,8,0,1,329994
pos,POS-C016297,COc1cc(CNc2cccc(-c3nc4ncccc4o3)c2)cc(Cl)c1OCC(N)=O,train,8,0,1,329986
pos,POS-C016298,COc1cc(CNc2ncn[nH]2)cc(Cl)c1OCC(N)=O,train,8,0,1,26311
pos,POS-C016300,COc1cc(CNc2nn[nH]n2)ccc1OCc1cccs1,train,5,0,1,64537
pos,POS-C016301,COc1cc(CNc2nnn(C)n2)ccc1OCc1ccccc1,train,5,0,1,177472
pos,POS-C016302,COc1cc(CNn2cnnc2)ccc1OCCc1ccccc1,train,13,0,2,218578
pos,POS-C016303,COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O,train,5,0,1,461071
pos,POS-C016304,COc1cc(CO)ccc1OCC(=O)N1CCc2ccccc21,train,8,0,1,215704
pos,POS-C016306,COc1cc(CSc2nc(=O)n3ccccc3n2)cc(OC)c1,train,8,0,1,516491
pos,POS-C016307,COc1cc(CSc2ncc(CO)n2Cc2ccc(F)cc2)cc(OC)c1,train,8,0,1,284458
pos,POS-C016308,COc1cc(C[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Cc2ccc(O)c(OC)c2)ccc1O,train,5,0,1,554442
pos,POS-C016309,COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(OC)c(OC)c2)ccc1O,train,5,0,1,319134
pos,POS-C016313,COc1cc(Cl)c(/C=N/NC(=O)CN2CCOCC2)cc1OC,train,16,0,2,105260
pos,POS-C016314,COc1cc(Cl)c(/C=N/NC(=O)c2ccncc2)cc1OC,train,8,0,1,86907
pos,POS-C016316,COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2nccnc21,train,5,0,1,493573
pos,POS-C016317,COc1cc(Cl)c(Cl)cc1C(=O)N1C2COCC1C2,train,8,0,1,39330
pos,POS-C016318,COc1cc(Cl)c(S(=O)(=O)N2CC3(CCOCC3)C2C2CC2)cc1OC,train,5,0,1,230239
pos,POS-C016319,COc1cc(Cl)c(S(=O)(=O)n2ccc(C)n2)cc1Cl,train,5,0,1,10160
pos,POS-C016320,COc1cc(Cl)cc(C(=O)NCCc2cnn(-c3ccccc3)n2)c1,train,8,0,1,205869
pos,POS-C016321,COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccc3)n[nH]2)c1,train,8,0,1,205853
pos,POS-C016323,COc1cc(Cl)cc(C(=O)NCCc2nnc(-c3ccccc3)o2)c1,train,5,0,1,203306
pos,POS-C016326,COc1cc(Cl)ccc1C(=O)N1CCc2nc[nH]c2C1,train,5,0,1,509552
pos,POS-C016328,COc1cc(Cl)ccc1C(=O)NC1CCNCC1,train,5,0,1,508017
pos,POS-C016329,COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O,train,5,0,1,515888
pos,POS-C016332,COc1cc(Cl)nnc1Cl,train,8,0,1,427228
pos,POS-C016334,COc1cc(Cl)nnc1OC,train,16,0,1,430071
pos,POS-C016340,COc1cc(F)cc(CNC(=O)N2CCC3(C2)C(=O)Nc2ccccc23)c1,train,5,0,1,281913
pos,POS-C016341,COc1cc(F)cc(CNC(=O)N2CCN(C3CC3)C(=O)C2)c1,train,5,0,1,518972
pos,POS-C016342,COc1cc(F)cc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1,train,5,0,1,402600
pos,POS-C016343,COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc1F,train,16,0,1,245137
pos,POS-C016345,COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1,train,8,0,1,472704
pos,POS-C016348,COc1cc(F)ccc1N1CCN(C(=O)c2ccc3[nH]c(=O)n(C)c3c2)CC1,train,8,0,1,284629
pos,POS-C016349,COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1,train,3,0,1,380943
pos,POS-C016351,COc1cc(N)c(-c2ccc3cc(OC)c(OC)cc3n2)cc1OC,train,8,0,1,253219
pos,POS-C016353,COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCOc2ccc(F)cc2)C[C@@H]1OC,train,16,0,1,358488
pos,POS-C016354,COc1cc(N)c2nc(OCc3cccc(Cl)c3)ccc2c1,train,16,0,2,161083
pos,POS-C016355,COc1cc(N)cc(OCCCC(=O)OC(C)(C)C)c1,train,5,0,1,113287
pos,POS-C016356,COc1cc(N)ccc1OCCCOc1ccc(N)cc1OC,train,5,0,1,187271
pos,POS-C016358,COc1cc(N2CC(Cn3cc(Br)cn3)C2)ncn1,train,8,0,1,26138
pos,POS-C016359,COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,train,8,0,1,388675
pos,POS-C016360,COc1cc(N2CCC(N)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1,train,5,0,1,366263
pos,POS-C016363,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,train,5,0,1,404077
pos,POS-C016364,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1,train,4,0,1,406862
pos,POS-C016365,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1,train,4,0,1,404146
pos,POS-C016366,COc1cc(N2CCC(NS(=O)(=O)C3CC3)CC2)ncn1,train,8,0,1,51697
pos,POS-C016368,COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1,train,6,0,1,387987
pos,POS-C016371,COc1cc(N2CCCC(COc3cccc(OC)n3)C2)ncn1,train,8,0,1,188632
pos,POS-C016372,COc1cc(N2CCN(C(=O)Nc3cccc(C(F)(F)F)c3)CC2)nc(OC)n1,train,8,0,1,216619
pos,POS-C016373,COc1cc(N2CCN(C(=O)OC(C)(C)C)CC2=O)ccn1,train,8,0,1,459980
pos,POS-C016374,COc1cc(N2CCN(C(=O)c3cc(O)ccc3Cl)CC2)ncn1,train,8,0,1,517119
pos,POS-C016375,COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C,train,5,0,1,379714
pos,POS-C016376,COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F,train,4,0,1,551067
pos,POS-C016378,COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1,train,4,0,1,549228
pos,POS-C016379,COc1cc(N2CCN(C3Cc4ccccc4C3)CC2=O)ccn1,train,8,0,1,256153
pos,POS-C016380,COc1cc(N2CCN(CC(=O)N3CCCC3)CC2)ncn1,train,8,0,1,112947
pos,POS-C016383,COc1cc(N2CCN(Cc3cccc(C#N)c3)CC2=O)ccn1,train,8,0,1,473157
pos,POS-C016384,COc1cc(N2CCN(Cc3csc(C)n3)CC2)ncn1,train,16,0,2,74365
pos,POS-C016385,COc1cc(N2CCN(Cc3sc(C)nc3C)CC2=O)ccn1,train,8,0,1,143388
pos,POS-C016386,COc1cc(N2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)nc(OC)n1,train,5,0,1,523901
pos,POS-C016390,COc1cc(N2CCN(c3ccnc(C4CC4)n3)CC2)ncn1,train,8,0,1,463399
pos,POS-C016391,COc1cc(N2CCN(c3nc(C)cc(C)n3)CC2=O)ccn1,train,8,0,1,140133
pos,POS-C016392,COc1cc(N2CCN(c3nccn(C)c3=O)CC2)ncn1,train,8,0,1,72650
pos,POS-C016394,COc1cc(N2CCN(c3ncnc4cc(C)[nH]c34)CC2)ncn1,train,8,0,1,518881
pos,POS-C016396,COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1,train,8,0,1,545532
pos,POS-C016397,COc1cc(N2CCOCC2)ccc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1,train,5,0,1,339268
pos,POS-C016399,COc1cc(NC(=O)C2C3C=C[C@]4(CN(CC5CCCO5)C(=O)C24)O3)cc(OC)c1OC,train,8,0,1,357800
pos,POS-C016400,COc1cc(NC(=O)C2C3C=C[C@]4(CN(c5cc(C)on5)C(=O)C24)O3)cc(OC)c1OC,train,5,0,1,336464
pos,POS-C016401,COc1cc(NC(=O)C2CC2c2ccccc2)c(OC)cc1Cl,train,5,0,1,209105
pos,POS-C016404,COc1cc(NC(=O)C2CCCCC2)ccc1N1CCCCC1=O,train,5,0,1,268485
pos,POS-C016405,COc1cc(NC(=O)C2CCCCC2C(=O)O)c(OC)cc1Cl,train,5,0,1,141517
pos,POS-C016406,COc1cc(NC(=O)C2CCCN(c3ncnc4sccc34)C2)ncn1,train,5,0,1,468226
pos,POS-C016407,COc1cc(NC(=O)C2CCCN(c3nnc4ccc(Cl)cn34)C2)cc(OC)c1OC,train,8,0,1,316955
pos,POS-C016409,COc1cc(NC(=O)CCC2CCCC2)c(OC)cc1Cl,train,8,0,1,147851
pos,POS-C016410,COc1cc(NC(=O)CCC2CCCC2)cc(-n2cnnn2)c1,train,16,0,1,146532
pos,POS-C016411,COc1cc(NC(=O)CCCO)c(OC)cc1Cl,train,5,0,1,28999
pos,POS-C016412,COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12,train,4,0,1,499534
pos,POS-C016414,COc1cc(NC(=O)COc2cccc(C)c2)ccc1N1CCCCC1=O,train,8,0,1,317821
pos,POS-C016416,COc1cc(NC(=O)CSc2cn[nH]n2)cc(OC)c1OC,train,5,0,1,46154
pos,POS-C016420,COc1cc(NC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)cc(OC)c1,train,8,0,1,330337
pos,POS-C016421,COc1cc(NC(=O)Cn2c3ccc(Cl)cc3c(=O)n2C(C)(C)C)cc(OC)c1OC,train,8,0,1,340495
pos,POS-C016424,COc1cc(NC(=O)N2C3C=CCC2CC3)cc(OC)c1OC,train,8,0,1,187206
pos,POS-C016426,COc1cc(NC(=O)N2CCC(Oc3nccs3)C2)cc(OC)c1,train,8,0,1,139425
pos,POS-C016427,COc1cc(NC(=O)N2CCCC(CNC(C)=O)C2)c(OC)cc1Cl,train,8,0,1,470816
pos,POS-C016430,COc1cc(NC(=O)N2CCc3c(nc4cc(-c5ccccc5)[nH]n4c3=O)C2)cc(OC)c1,train,8,0,1,364963
pos,POS-C016431,COc1cc(NC(=O)N2CCc3cccc(F)c3C2C)ncn1,train,8,0,1,130587
pos,POS-C016432,COc1cc(NC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2ccccc2)cc(OC)c1,train,5,0,1,320299
pos,POS-C016434,COc1cc(NC(=O)NCC(c2cccnc2)c2c[nH]c3ccccc23)cc(OC)c1OC,train,8,0,1,377496
pos,POS-C016436,COc1cc(NC(=O)NCc2ccccc2-c2ccsc2)cc(OC)c1,train,8,0,1,282564
pos,POS-C016437,COc1cc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c(C(=O)O)cc1OC,train,5,0,1,311480
pos,POS-C016438,COc1cc(NC(=O)Nc2c(C)nc(N(C)C)nc2C)cc(OC)c1,train,8,0,1,191454
pos,POS-C016439,COc1cc(NC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc(OC)c1,train,5,0,1,339749
pos,POS-C016440,COc1cc(NC(=O)Nc2cccc(-c3ccc(N4CCOCC4)nn3)c2)cc(OC)c1,train,8,0,1,355289
pos,POS-C016442,COc1cc(NC(=O)[C@@H](N)CCCN=C(N)N)cc2ccccc12,train,8,0,1,191211
pos,POS-C016443,COc1cc(NC(=O)[C@H]2CCCC(=O)N2)ccc1OC(C)C,train,5,0,1,148572
pos,POS-C016444,COc1cc(NC(=O)c2cc(=O)c(OCc3ccccc3)co2)cc(OC)c1OC,train,7,0,1,545086
pos,POS-C016445,COc1cc(NC(=O)c2cc(C)n(C3CCCCC3)c2C)ccc1NC(C)=O,train,8,0,1,344302
pos,POS-C016446,COc1cc(NC(=O)c2cc(C)on2)ccc1N1CCCC1=O,train,5,0,1,131311
pos,POS-C016448,COc1cc(NC(=O)c2cc3ccccc3o2)c(OC)cc1Cl,train,5,0,1,159046
pos,POS-C016450,COc1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)cc(OC)c1,train,8,0,1,529438
pos,POS-C016451,COc1cc(NC(=O)c2cccc(Br)c2)ccc1N1CCCC1=O,train,8,0,1,528287
pos,POS-C016452,COc1cc(NC(=O)c2cccc3c2OCCO3)ccc1F,train,8,0,1,120911
pos,POS-C016453,COc1cc(NC(=O)c2cccc3ccccc23)ccc1N1CCCCC1=O,train,8,0,1,350966
pos,POS-C016455,COc1cc(NC(=O)c2cccnc2)ccc1NC(=O)C(C)C,train,7,0,1,175814
pos,POS-C016456,COc1cc(NC(=O)c2cncc(C)n2)cc(OC)c1OC,train,5,0,1,96971
pos,POS-C016457,COc1cc(NC(=O)c2n[nH]c3ccccc23)cc(OC)c1OC,train,5,0,1,168244
pos,POS-C016458,COc1cc(NC(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)cc(OC)c1,train,8,0,1,486924
pos,POS-C016459,COc1cc(NC(=O)c2nn(-c3ccccc3)nc2C)c(OC)cc1NC(=O)c1ccccc1,train,5,0,1,375234
pos,POS-C016460,COc1cc(NC(=O)c2nnn(Cc3ccncc3)c2C)cc(OC)c1,train,5,0,1,529733
pos,POS-C016461,COc1cc(NC(=S)NC2CCCCCC2)c(OC)cc1Cl,train,8,0,1,464193
pos,POS-C016462,COc1cc(NC(=S)NCC(C)C)c(OC)cc1Cl,train,8,0,1,49872
pos,POS-C016466,COc1cc(NC2=NS(=O)(=O)c3ccccc32)c(OC)cc1NC(=O)c1ccccc1,train,8,0,1,330679
pos,POS-C016467,COc1cc(NC2CCCN(C(=O)N(C)C)C2)cc(OC)c1,train,8,0,1,464898
pos,POS-C016470,COc1cc(NCC(O)Cn2c3ccccc3c3ccccc32)c(OC)cc1Cl,train,16,0,2,351875
pos,POS-C016471,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,train,13,0,1,262986
pos,POS-C016472,COc1cc(NS(=O)(=O)C(C)C)ccc1N1CCCC1=O,train,8,0,1,75551
pos,POS-C016475,COc1cc(NS(=O)(=O)c2ccc(-c3c(C)noc3C)cc2)cc(OC)c1OC,train,5,0,1,287368
pos,POS-C016476,COc1cc(NS(=O)(=O)c2ccc(C(=O)O)c(Cl)c2)nn1C,train,5,0,1,23506
pos,POS-C016477,COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,train,31,0,2,505715
pos,POS-C016480,COc1cc(NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCCC1=O,train,8,0,1,541702
pos,POS-C016481,COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,train,28,0,1,307240
pos,POS-C016483,COc1cc(Nc2cc(C3CCC3)nc(C)n2)cc(OC)c1OC,train,8,0,1,228380
pos,POS-C016484,COc1cc(Nc2ccc(NC(=O)CC(C)C)cc2)nc(C)n1,train,5,0,1,188014
pos,POS-C016485,COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC,train,8,0,1,528247
pos,POS-C016486,COc1cc(Nc2nc(NCc3ccccc3)c3nccnc3n2)cc(OC)c1OC,train,8,0,1,334788
pos,POS-C016487,COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1,train,5,0,1,548872
pos,POS-C016488,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC,train,33,0,1,355643
pos,POS-C016490,COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,train,6,0,1,390601
pos,POS-C016491,COc1cc(Nc2ncc3ccn(-c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC,train,6,0,1,364885
pos,POS-C016492,COc1cc(Nc2ncnc3c2ncn3C2CC2)cc(OC)c1,train,6,0,1,131925
pos,POS-C016494,COc1cc(Nc2ncnc3ccsc23)c(OC)cc1Cl,train,13,0,2,57243
pos,POS-C016495,COc1cc(O)c(C(=O)/C=C/c2ccc(O)cc2)c(OC)c1,train,8,0,1,467159
pos,POS-C016496,COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(O)c1,train,5,0,1,122013
pos,POS-C016497,COc1cc(O)c(C(=O)/C=C/c2ccccc2)c(OC)c1,train,8,0,1,165815
pos,POS-C016498,COc1cc(O)c(C(=O)CCc2ccc(OC)c(OC)c2)c(OC)c1,train,8,0,1,261018
pos,POS-C016499,COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC,train,10,0,1,325869
pos,POS-C016502,COc1cc(O)c(C(CO)C(O)CO)c2oc3cccc(O)c3c(=O)c12,train,8,0,1,212196
pos,POS-C016503,COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1,train,13,0,1,314692
pos,POS-C016504,COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)C=Cc1ccc(O)cc1,train,8,0,1,314759
pos,POS-C016506,COc1cc(O)c(CC=C(C)C)c2c1C(=O)C[C@@H](c1ccc(O)cc1)O2,train,5,0,1,314702
pos,POS-C016508,COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)/C=C/c1ccccc1,train,8,0,1,349530
pos,POS-C016509,COc1cc(O)c(O)c(OC)c1C(=O)/C=C/c1ccccc1,train,5,0,1,467182
pos,POS-C016510,COc1cc(O)c2c(=O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(-c3ccc(O)cc3)oc2c1,train,6,0,1,408120
pos,POS-C016511,COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1,train,6,0,1,118094
pos,POS-C016512,COc1cc(O)c2c(=O)c(-c3ccc(O)cc3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)coc2c1,train,5,0,1,334909
pos,POS-C016515,COc1cc(O)c2c(=O)c(O)c(-c3ccc(OC)c(O)c3)oc2c1,train,5,0,1,160743
pos,POS-C016516,COc1cc(O)c2c(=O)c(O)c(-c3ccc(OC)c(OC)c3)oc2c1,train,8,0,1,205389
pos,POS-C016518,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1,train,8,0,1,160628
pos,POS-C016519,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(O)c3)oc2c1,train,8,0,1,205397
pos,POS-C016520,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,train,8,0,1,247876
pos,POS-C016521,COc1cc(O)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,train,8,0,1,522110
pos,POS-C016522,COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,train,5,0,1,335062
pos,POS-C016523,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,train,8,0,1,413968
pos,POS-C016524,COc1cc(O)c2c(=O)c(OC3OC(CO[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C(O)C(O)C3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)c(-c3ccc(O)cc3)oc2c1,train,5,0,1,414073
pos,POS-C016527,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,5,0,1,399518
pos,POS-C016529,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,train,8,0,1,365940
pos,POS-C016530,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,8,0,1,552316
pos,POS-C016531,COc1cc(O)c2c(=O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)oc2c1,train,5,0,1,497458
pos,POS-C016532,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,train,5,0,1,393929
pos,POS-C016533,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,8,0,1,554778
pos,POS-C016536,COc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1,train,5,0,1,84722
pos,POS-C016538,COc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1,train,5,0,1,55869
pos,POS-C016539,COc1cc(O)c2c(=O)cc(-c3ccc(O)c(OC)c3)oc2c1,train,8,0,1,160644
pos,POS-C016540,COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,train,15,0,1,117986
pos,POS-C016541,COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1,train,4,0,1,410063
pos,POS-C016542,COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1,train,6,0,1,205285
pos,POS-C016543,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,5,0,1,354156
pos,POS-C016545,COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1OC,train,5,0,1,522086
pos,POS-C016547,COc1cc(O)c2c(=O)cc(C3(O)C=CC(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3)oc2c1,train,8,0,1,338693
pos,POS-C016548,COc1cc(O)c2c(=O)oc(CC(O)CC(C)O)cc2c1,train,5,0,1,101685
pos,POS-C016549,COc1cc(O)c2c(c1)O[C@H](c1cc(O)cc(O)c1)CC2=O,train,5,0,1,122204
pos,POS-C016550,COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)CC2=O,train,5,0,1,122254
pos,POS-C016553,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,5,0,1,286785
pos,POS-C016555,COc1cc(O)cc(O)c1C(=O)/C=C/c1ccccc1,train,21,0,1,121905
pos,POS-C016557,COc1cc(O)cc2c1C(=O)C[C@@H](c1ccccc1)O2,train,5,0,1,121913
pos,POS-C016558,COc1cc(O)cc2c1C(=O)OC(C)CCCCCCC2,train,5,0,1,193966
pos,POS-C016559,COc1cc(O)cc2cc3c(c(O)c12)C(=O)CC(C)(O)O3,train,5,0,1,88916
pos,POS-C016560,COc1cc(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c12,train,5,0,1,118180
pos,POS-C016562,COc1cc(O)cc2occ(-c3ccc(O)cc3)c(=O)c12,train,5,0,1,118048
pos,POS-C016564,COc1cc(O)ccc1-c1coc2c(CC=C(C)C)c3c(c(O)c2c1=O)C=CC(C)(C)O3,train,8,0,1,385565
pos,POS-C016565,COc1cc(O)ccc1/C=C/C(=O)c1ccc(O)cc1,train,8,0,1,121918
pos,POS-C016568,COc1cc(O)ccc1CCC(=O)c1ccc(O)cc1,train,5,0,1,129040
pos,POS-C016569,COc1cc(OC(F)F)ccc1-c1cnc2c(S(N)(=O)=O)c(C)nn2c1,train,5,0,1,456475
pos,POS-C016570,COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccncc5)C4)cc3n2)cc1Cl,train,4,0,1,376968
pos,POS-C016571,COc1cc(OC)c(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c2=O)cc1O,train,5,0,1,367720
pos,POS-C016572,COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(O)c2)c(OC)c1,train,5,0,1,261068
pos,POS-C016574,COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1,train,8,0,1,208265
pos,POS-C016575,COc1cc(OC)c(/C=N/N2C(=O)C3C(C2=O)C2C=CC3C23CC3)cc1Br,train,5,0,1,279014
pos,POS-C016576,COc1cc(OC)c(/C=N/NC(=O)c2cc3cc(Br)ccc3o2)c(OC)c1,train,8,0,1,242417
pos,POS-C016578,COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1,train,16,0,1,195213
pos,POS-C016579,COc1cc(OC)c(C(=O)NCc2cccnc2)cc1OC,train,8,0,1,517843
pos,POS-C016580,COc1cc(OC)c(C(=O)Nc2cccc3ccccc23)cc1OC,train,7,0,1,281033
pos,POS-C016582,COc1cc(OC)c(C2CCN(C)CC2O)c(OC)c1,train,8,0,1,113297
pos,POS-C016583,COc1cc(OC)c(C2CCN(C)CC2OC(C)=O)c(O)c1C(C)=O,train,16,0,2,234392
pos,POS-C016585,COc1cc(OC)c(CNC2CCCCCC2)cc1Br,train,8,0,1,152241
pos,POS-C016586,COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCO)c3)nc2)c1F,train,8,0,1,212877
pos,POS-C016588,COc1cc(OC)c(NC(=O)CN2CCc3c(ncn3C)C2)cc1Cl,train,8,0,1,182240
pos,POS-C016589,COc1cc(OC)c(NC(=O)CSc2nccn2C)cc1Cl,train,8,0,1,65295
pos,POS-C016591,COc1cc(OC)c(NC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1Cl,train,8,0,1,368515
pos,POS-C016593,COc1cc(OC)c(OC)cc1/C=N/NC(=O)COc1ccc2ccccc2c1Br,train,5,0,1,332214
pos,POS-C016595,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1cc(C)on1,train,13,0,2,97056
pos,POS-C016596,COc1cc(OC)c(OC)cc1/C=N/NC(=O)c1ccc(=O)n(C)c1,train,8,0,1,176557
pos,POS-C016597,COc1cc(OC)c(OC)cc1CNC(C)c1ccccc1,train,5,0,1,531257
pos,POS-C016600,COc1cc(OC)c(OC)cc1CNCCN1CCOCC1,train,8,0,1,154174
pos,POS-C016601,COc1cc(OC)c(OC)cc1CNCCc1c[nH]c2ccccc12,train,8,0,1,483876
pos,POS-C016602,COc1cc(OC)c(OC)cc1CNCc1ccc2c(c1)OCO2,train,5,0,1,223159
pos,POS-C016603,COc1cc(OC)c2c(=O)c(C(=O)c3ccccc3)c[nH]c2c1,train,8,0,1,527662
pos,POS-C016604,COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,train,8,0,1,482495
pos,POS-C016605,COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1,train,8,0,1,528226
pos,POS-C016606,COc1cc(OC)c2c(=O)c(OCCCCN3CCN(C(=O)c4ccncc4)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1,train,8,0,1,555026
pos,POS-C016609,COc1cc(OC)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1,train,7,0,1,247799
pos,POS-C016610,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1,train,5,0,1,160492
pos,POS-C016611,COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1OC,train,8,0,1,528234
pos,POS-C016612,COc1cc(OC)c2c(=O)cc(CC(O)CCCCC(=O)O)oc2c1,train,8,0,1,226668
pos,POS-C016613,COc1cc(OC)c2c(=O)cc(CCC(=O)O)oc2c1,train,5,0,1,62508
pos,POS-C016616,COc1cc(OC)c2c(=O)oc(CC(O)C(=O)O)cc2c1,train,5,0,1,62518
pos,POS-C016618,COc1cc(OC)c2c(=O)oc(CC(O)CC(C)O)cc2c1,train,8,0,1,144605
pos,POS-C016619,COc1cc(OC)c2c(C)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1,train,8,0,1,551776
pos,POS-C016621,COc1cc(OC)c2c(C)c(CC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1,train,5,0,1,351409
pos,POS-C016623,COc1cc(OC)c2c(c1CC(O)C(C)(C)O)OC(c1ccccc1)CC2=O,train,8,0,1,490722
pos,POS-C016624,COc1cc(OC)c2c(c1CC=C(C)C)O[C@H](c1ccccc1)CC2=O,train,8,0,1,338709
pos,POS-C016625,COc1cc(OC)c2cc(C(=O)O)n(C)c2c1,train,5,0,1,449686
pos,POS-C016626,COc1cc(OC)c2cc(OC)c3c(=O)cc(C)oc3c2c1,train,8,0,1,467187
pos,POS-C016627,COc1cc(OC)c2ccc(=O)oc2c1,train,8,0,1,504047
pos,POS-C016628,COc1cc(OC)c2nc(C)c3c(c2c1)CN(C(=O)NC(C)C)C3,train,16,0,2,228250
pos,POS-C016629,COc1cc(OC)cc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1,train,8,0,1,293711
pos,POS-C016630,COc1cc(OC)cc(-c2cccc(NC(=O)C3CCN(c4cnccn4)CC3)n2)c1,train,8,0,1,355169
pos,POS-C016631,COc1cc(OC)cc(-c2nc(-c3ccc4nnn(C(C)C)c4c3)no2)c1,train,5,0,1,250353
pos,POS-C016632,COc1cc(OC)cc(-c2nn3c(-c4ccccn4)nnc3s2)c1,train,5,0,1,119487
pos,POS-C016633,COc1cc(OC)cc(-c2nnc3n2CCCC3)c1,train,6,0,1,68700
pos,POS-C016634,COc1cc(OC)cc(-c2nnc3n2CCOC3)c1,train,8,0,1,43541
pos,POS-C016636,COc1cc(OC)cc(-n2nnc(-c3nsc(Nc4ccccc4OC)n3)c2C)c1,train,8,0,1,283654
pos,POS-C016641,COc1cc(OC)cc(C(=O)N2CCC3(C2)NC(=O)NC3=O)c1,train,5,0,1,97051
pos,POS-C016643,COc1cc(OC)cc(C(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)c1,train,8,0,1,345781
pos,POS-C016644,COc1cc(OC)cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)c1,train,8,0,1,193086
pos,POS-C016645,COc1cc(OC)cc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c1,train,5,0,1,211748
pos,POS-C016648,COc1cc(OC)cc(C(=O)NCC(c2ccco2)N(C)C)c1,train,8,0,1,187255
pos,POS-C016650,COc1cc(OC)cc(C(=O)NCC2(N3CCOCC3)CCC2)c1,train,8,0,1,234973
pos,POS-C016652,COc1cc(OC)cc(C(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1,train,8,0,1,482666
pos,POS-C016653,COc1cc(OC)cc(C(=O)NCC2CCN(C3CCCC3)CC2)c1,train,7,0,1,300950
pos,POS-C016654,COc1cc(OC)cc(C(=O)NCCCNC(=O)c2ccco2)c1,train,7,0,1,180571
pos,POS-C016656,COc1cc(OC)cc(C(=O)NCCNC(=O)c2ccccn2)c1,train,7,0,1,176486
pos,POS-C016658,COc1cc(OC)cc(C(=O)NCCSc2ccccc2)c1,train,8,0,1,178055
pos,POS-C016659,COc1cc(OC)cc(C(=O)NCCn2ccc(C(F)(F)F)n2)c1,train,8,0,1,92643
pos,POS-C016660,COc1cc(OC)cc(C(=O)NCCn2ncc3c(NCCc4ccccc4)ncnc32)c1,train,8,0,1,367620
pos,POS-C016663,COc1cc(OC)cc(C(=O)NCc2cncc(-c3ccco3)c2)c1,train,8,0,1,246653
pos,POS-C016664,COc1cc(OC)cc(C(=O)Nc2ccc(-c3ccc(N4CCN(C)CC4)nn3)cc2)c1,train,8,0,1,368350
pos,POS-C016665,COc1cc(OC)cc(C(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2C)c1,train,6,0,1,375139
pos,POS-C016666,COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3nc4ccc(N(C)C)cc4[nH]3)c2)c1,train,6,0,1,364323
pos,POS-C016667,COc1cc(OC)cc(C(=O)Nc2ccc(N3CCCC3=O)c(OC)c2)c1,train,8,0,1,483502
pos,POS-C016669,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)OCO3)c1,train,8,0,1,125308
pos,POS-C016670,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)oc2ccccc23)c1,train,8,0,1,304678
pos,POS-C016671,COc1cc(OC)cc(C(=O)Nc2ccc3sccc3c2)c1,train,8,0,1,466252
pos,POS-C016673,COc1cc(OC)cc(C(=O)Nc2cccc3nc(C)ccc23)c1,train,6,0,1,246391
pos,POS-C016674,COc1cc(OC)cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)c1,train,5,0,1,545380
pos,POS-C016675,COc1cc(OC)cc(C(C(=O)O)N2CC=C(C)CC2)c1,train,5,0,1,147373
pos,POS-C016677,COc1cc(OC)cc(C(C(=O)O)N2CCOCC2)c1,train,8,0,1,510909
pos,POS-C016678,COc1cc(OC)cc(C(C(=O)O)N2CCn3ncnc3C2)c1,train,5,0,1,101006
pos,POS-C016680,COc1cc(OC)cc(C2(F)CCN(C(=O)c3ccc(=O)n(-c4cnn(C)c4)c3)CC2)c1,train,5,0,1,354636
pos,POS-C016681,COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1,train,16,0,1,380214
pos,POS-C016682,COc1cc(OC)cc(N2CCC(N(C)c3nc(C)cc(C)n3)C2=O)c1,train,8,0,1,535727
pos,POS-C016683,COc1cc(OC)cc(N2CCCN(c3cc(C)nc(C)n3)CC2)c1,train,8,0,1,268995
pos,POS-C016684,COc1cc(OC)cc(N2CCCN(c3cccc(F)n3)CC2)c1,train,8,0,1,223847
pos,POS-C016689,COc1cc(OC)nc(N2CCOC(C(=O)NC3CC3)C2)n1,train,8,0,1,75974
pos,POS-C016691,COc1cc(OC)nc(NCc2ccnc(N3CCCC(O)C3)c2)n1,train,8,0,1,191379
pos,POS-C016692,COc1cc(OC)nc(O[C@H](C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1,train,5,0,1,334377
pos,POS-C016693,COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2ccc(F)cc2Cl)n1,train,5,0,1,239166
pos,POS-C016694,COc1cc(OC/C=C(\C)CCC=C(C)C)c2ccc(=O)oc2c1,train,8,0,1,294012
pos,POS-C016696,COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C,train,5,0,1,371376
pos,POS-C016697,COc1cc(OC2OC(CO)C(O)C(O)C2O)cc2c1C(c1c(O)cc(O)c(CC=C(C)C)c1OC1OC(CO)C(O)C(O)C1O)C(O)C(c1ccc(O)cc1)O2,train,8,0,1,418908
pos,POS-C016699,COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCC[C@H]1C(=O)O,train,5,0,1,403076
pos,POS-C016702,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,train,5,0,1,294291
pos,POS-C016703,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2c1C(=O)C[C@@H](c1ccccc1)O2,train,5,0,1,338922
pos,POS-C016704,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,8,0,1,294304
pos,POS-C016705,COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2occ(-c3ccc(O)cc3)c(=O)c12,train,8,0,1,489911
pos,POS-C016707,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,8,0,1,387545
pos,POS-C016708,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,5,0,1,388939
pos,POS-C016710,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,5,0,1,394915
pos,POS-C016712,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,5,0,1,411512
pos,POS-C016713,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,8,0,1,418332
pos,POS-C016714,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,train,8,0,1,419051
pos,POS-C016719,COc1cc(S(=O)(=O)NC(C)c2ccc(-n3ccnc3)cc2)c(OC)cc1C,train,7,0,1,289967
pos,POS-C016720,COc1cc(S(=O)(=O)NC2CCCNC2)c(OC)cc1Br,train,5,0,1,508320
pos,POS-C016721,COc1cc(S(=O)(=O)Nc2cccc(C)n2)ccc1Cl,train,5,0,1,39593
pos,POS-C016723,COc1cc(S(=O)(=O)Nc2nccs2)c(OC)cc1Cl,train,5,0,1,447749
pos,POS-C016724,COc1cc(S(=O)(=O)Nc2nccs2)ccc1Cl,train,5,0,1,447594
pos,POS-C016726,COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)[C@H](C)c4ccc(F)cc4)cc3)cn2n1,train,12,0,1,401874
pos,POS-C016727,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,8,0,1,417761
pos,POS-C016728,COc1cc([C@@H]2c3cc4c(cc3C(=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,train,5,0,1,332201
pos,POS-C016730,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC,train,8,0,1,490012
pos,POS-C016732,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,5,0,1,403095
pos,POS-C016734,COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,train,5,0,1,335134
pos,POS-C016735,COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,train,5,0,1,370888
pos,POS-C016738,COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)cc(OC)n1,train,8,0,1,406098
pos,POS-C016739,COc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1,train,5,0,1,360315
pos,POS-C016741,COc1cc2[nH]c(=O)cc(C(F)(F)F)c2cc1OC,train,5,0,1,21832
pos,POS-C016742,COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl,train,4,0,1,548434
pos,POS-C016743,COc1cc2[nH]c(CSCC(=O)N[C@H](C(=O)O)C(C)C)nc(=O)c2cc1OC,train,5,0,1,228800
pos,POS-C016744,COc1cc2[nH]cc(C(=O)c3ccccc3)c(=O)c2cc1OC,train,5,0,1,527674
pos,POS-C016746,COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)ccnc2cc1F,train,9,0,1,495906
pos,POS-C016747,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O,train,5,0,1,118024
pos,POS-C016748,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,489880
pos,POS-C016749,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,365914
pos,POS-C016750,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[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,train,8,0,1,552387
pos,POS-C016753,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,train,8,0,1,495194
pos,POS-C016756,COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,train,5,0,1,409610
pos,POS-C016757,COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1,train,5,0,1,407428
pos,POS-C016759,COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1,train,5,0,1,400741
pos,POS-C016760,COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C,train,5,0,1,389917
pos,POS-C016761,COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C,train,7,0,1,552809
pos,POS-C016762,COc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1,train,3,0,1,416794
pos,POS-C016763,COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1,train,4,0,1,417594
pos,POS-C016764,COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1,train,3,0,1,553624
pos,POS-C016767,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,train,10,0,1,337000
pos,POS-C016768,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1,train,8,0,1,240755
pos,POS-C016769,COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1C[C@@H]2CN(C)C[C@@H]2C1,train,5,0,1,366056
pos,POS-C016771,COc1cc2c(O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,train,8,0,1,485602
pos,POS-C016773,COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1,train,16,0,1,378023
pos,POS-C016774,COc1cc2c(c(O)c1C(=O)O)C(=O)OCC2,train,5,0,1,11048
pos,POS-C016775,COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2,train,8,0,1,548019
pos,POS-C016776,COc1cc2c(c(O)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O,train,5,0,1,205405
pos,POS-C016778,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,train,8,0,1,553608
pos,POS-C016779,COc1cc2c(c(OC)c1)C(=O)OC2,train,8,0,1,974
pos,POS-C016780,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2,train,5,0,1,497048
pos,POS-C016781,COc1cc2c(c(OC)c1CC=C(C)C)C[C@H](c1ccc(O)cc1O)CO2,train,5,0,1,341672
pos,POS-C016782,COc1cc2c(c(OC)c1O)c(=O)c1ccccc1n2C,train,8,0,1,125234
pos,POS-C016784,COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2,train,8,0,1,371634
pos,POS-C016785,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)C2,train,24,0,2,358353
pos,POS-C016786,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@H](C)[C@H](C)C2,train,5,0,1,358348
pos,POS-C016787,COc1cc2c(c(OC)c1OC)-c1c3cc4c(c1OC[C@@H](C)[C@@](C)(O)C(=O)O[C@@H]2[C@@](C)(O)[C@@H](C)C3)OCO4,train,7,0,1,399780
pos,POS-C016788,COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)O)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2,train,8,0,1,388136
pos,POS-C016789,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2,train,22,0,1,340443
pos,POS-C016790,COc1cc2c(c(OC)c1OC)C(=O)c1c(cc(C)c(O)c1OC)C2=O,train,8,0,1,247884
pos,POS-C016791,COc1cc2c(c(OC)c1OC)OCC1c3cc(O)c(OC)c(OC)c3OC21,train,5,0,1,288511
pos,POS-C016793,COc1cc2c(c3c1C(=O)C[C@@H](C)O3)CCO2,train,8,0,1,42665
pos,POS-C016794,COc1cc2c(c3c1C(=O)C[C@H](c1ccccc1)O3)C=CC(C)(C)O2,train,8,0,1,309739
pos,POS-C016796,COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12,train,7,0,1,366815
pos,POS-C016797,COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12,train,8,0,1,350130
pos,POS-C016798,COc1cc2c(cc1-c1coc3c4c(ccc3c1=O)OC(C)(C)C=C4)OCO2,train,6,0,1,329756
pos,POS-C016799,COc1cc2c(cc1-c1coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c1=O)OCO2,train,8,0,1,351661
pos,POS-C016803,COc1cc2c(cc1CNc1n[nH]c(C)c1C#N)OCO2,train,4,0,1,62030
pos,POS-C016804,COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2[C@H](CO)C(C)C,train,15,0,1,351837
pos,POS-C016805,COc1cc2c(cc1F)C(c1ccccc1Cl)=NC1=C(C)NNC1=N2,train,4,0,1,199717
pos,POS-C016807,COc1cc2c(cc1I)ncc1[nH]c(=O)n([C@H](C)c3ccccn3)c12,train,16,0,2,201969
pos,POS-C016809,COc1cc2c(cc1NC(=O)C/C(C)=N/NC(=O)C(C)C)oc1ccccc12,train,5,0,1,315863
pos,POS-C016810,COc1cc2c(cc1NC(=O)NCc1cnn(C)n1)NC(=O)CC2,train,5,0,1,101377
pos,POS-C016811,COc1cc2c(cc1NS(=O)(=O)N1CCCCC1)oc1ccccc12,train,5,0,1,218005
pos,POS-C016812,COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C,train,5,0,1,169845
pos,POS-C016813,COc1cc2c(cc1O)-c1c(OC)c(O)cc3c1[C@H](C2)NCC3,train,8,0,1,215730
pos,POS-C016814,COc1cc2c(cc1O)C(=O)[C@@H](C)[C@@H](C)[C@@H]2c1ccc(OC)c(OC)c1,train,8,0,1,319113
pos,POS-C016815,COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2,train,8,0,1,538169
pos,POS-C016816,COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1O)OCO4)[N+](C)([O-])CC2,train,5,0,1,285973
pos,POS-C016818,COc1cc2c(cc1O)C1Cc3ccc(OC)c(O)c3CN1CC2,train,8,0,1,257751
pos,POS-C016819,COc1cc2c(cc1O)CC1NCCc3cc(OC)c(OC)c-2c31,train,5,0,1,257645
pos,POS-C016820,COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)CC21,train,8,0,1,291274
pos,POS-C016821,COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)C[C@H]21,train,8,0,1,291439
pos,POS-C016823,COc1cc2c(cc1O)C[C@@H]1NCCc3cc(OC)c(O)c-2c31,train,8,0,1,215751
pos,POS-C016824,COc1cc2c(cc1O)C[C@H]1c3c(cc(O)c(OC)c3-2)CCN1C,train,8,0,1,257613
pos,POS-C016825,COc1cc2c(cc1O)C[C@H]1c3c(cc(OC)c(OC)c3-2)CC[N+]1(C)[O-],train,8,0,1,291460
pos,POS-C016826,COc1cc2c(cc1O)N=C[C@@H]1Cc3ccccc3N1C2=O,train,5,0,1,159618
pos,POS-C016827,COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)cc3)c1)N(C)CC2,train,4,0,1,555633
pos,POS-C016829,COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2,train,12,0,1,417992
pos,POS-C016831,COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3,train,8,0,1,321057
pos,POS-C016833,COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c(=O)n1CC2,train,8,0,1,312020
pos,POS-C016837,COc1cc2c(cc1OC)C(=O)C(CC1CCNCC1)C2,train,16,0,2,191779
pos,POS-C016838,COc1cc2c(cc1OC)C(=O)NCC2,train,8,0,1,15022
pos,POS-C016839,COc1cc2c(cc1OC)C(C#N)N(C(=O)c1ccccc1)CC2,train,5,0,1,246378
pos,POS-C016840,COc1cc2c(cc1OC)C(C#N)N(C(=O)c1ccccc1)N=C2,train,5,0,1,202076
pos,POS-C016841,COc1cc2c(cc1OC)C(C)N(CCc1ccc(Cl)cc1)CC2,train,8,0,1,539699
pos,POS-C016842,COc1cc2c(cc1OC)C(C)NCC2,train,8,0,1,30765
pos,POS-C016845,COc1cc2c(cc1OC)C(NC(=O)CCCn1cccn1)CC2,train,10,0,2,228266
pos,POS-C016848,COc1cc2c(cc1OC)C(Nc1ccc(I)cc1)=NC1(CCCC1)C2,train,6,0,1,315471
pos,POS-C016849,COc1cc2c(cc1OC)C(c1ccc(Br)cc1)=NNC(C)C2,train,8,0,1,529470
pos,POS-C016850,COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)NCC2,train,8,0,1,467720
pos,POS-C016852,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2,train,5,0,1,496829
pos,POS-C016853,COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NNC(=O)C2,train,5,0,1,167656
pos,POS-C016854,COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)N[C@H](Cc1ccccc1)C(=O)O)CC2,train,5,0,1,392384
pos,POS-C016855,COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2,train,11,0,2,536006
pos,POS-C016857,COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,train,29,0,1,270820
pos,POS-C016859,COc1cc2c(cc1OC)C1CCCCC1OC2c1cccc(NS(C)(=O)=O)c1,train,3,0,1,342776
pos,POS-C016861,COc1cc2c(cc1OC)C1Cc3ccc4c(c3CN1CC2)OCO4,train,8,0,1,285932
pos,POS-C016864,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CC1Cc3cc(OC)c(OC)cc31)CC2,train,8,0,1,395838
pos,POS-C016865,COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2,train,16,0,1,395814
pos,POS-C016866,COc1cc2c(cc1OC)CCN(C(=O)c1ccnnc1C)CC2,train,8,0,1,221043
pos,POS-C016867,COc1cc2c(cc1OC)CCN(C(C(=O)O)c1cccnc1)CC2,train,8,0,1,259261
pos,POS-C016869,COc1cc2c(cc1OC)CN(C(=O)/C=C/c1c(-c3ccccc3)n(C)c3ncccc13)CC2,train,8,0,1,552903
pos,POS-C016872,COc1cc2c(cc1OC)CN(C(=O)NCc1cn[nH]c1C)CC2,train,8,0,1,188525
pos,POS-C016873,COc1cc2c(cc1OC)CN(C(=O)N[C@@H](CC(C)C)C(=O)O)CC2,train,5,0,1,235052
pos,POS-C016874,COc1cc2c(cc1OC)CN(C(=O)Nc1cc(C)nn1C)CC2,train,8,0,1,188416
pos,POS-C016876,COc1cc2c(cc1OC)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)F)[nH]c1=O)C2,train,5,0,1,347779
pos,POS-C016886,COc1cc2c(cc1OC)CN(Cc1ccc(C#N)cc1F)CC2,train,8,0,1,479002
pos,POS-C016888,COc1cc2c(cc1OC)CN(Cc1nnc(C)n1C)CC2,train,8,0,1,149131
pos,POS-C016889,COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(OC)c(N3CCN(C(=O)c4ccc(F)cc4C(F)(F)F)CC3)c1)CC2,train,8,0,1,405867
pos,POS-C016890,COc1cc2c(cc1OC)CN(c1cc(C)nc3ncnn13)CC2,train,8,0,1,177489
pos,POS-C016892,COc1cc2c(cc1OC)CN(c1ccnc3ccccc13)CC2,train,8,0,1,282319
pos,POS-C016893,COc1cc2c(cc1OC)CN(c1ccncc1Cl)CC2,train,8,0,1,129508
pos,POS-C016895,COc1cc2c(cc1OC)CN(c1nc3cnccc3s1)CC2,train,8,0,1,167462
pos,POS-C016896,COc1cc2c(cc1OC)CN(c1ncc(Cl)cc1F)CC2,train,8,0,1,516616
pos,POS-C016897,COc1cc2c(cc1OC)CN(c1nccn3c(C)nnc13)CC2,train,8,0,1,177412
pos,POS-C016898,COc1cc2c(cc1OC)CN(c1nccn3nc(C4CC4)cc13)CC2,train,8,0,1,287664
pos,POS-C016901,COc1cc2c(cc1OC)N1C(=O)C[C@]34C=CCN5CC[C@@H]2[C@@H](CC3)[C@]514,train,6,0,1,487739
pos,POS-C016902,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)[C@@H]4Cc3ccc(O)cc3)c1)N(C)CC2,train,16,0,2,555628
pos,POS-C016903,COc1cc2c(cc1OC)[C@@H](Cc1ccc(O)cc1)N(C)CC2,train,8,0,1,535309
pos,POS-C016904,COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2,train,4,0,1,417916
pos,POS-C016905,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C=CC(C)(C)O4,train,5,0,1,351710
pos,POS-C016908,COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3C[N@@+]1([O-])CC2,train,8,0,1,321133
pos,POS-C016911,COc1cc2c(cc1OC)[C@H]1CC(=O)[C@H](CC(C)C)CN1CC2,train,8,0,1,270838
pos,POS-C016912,COc1cc2c(cc1OC)[C@H]1C[C@@H](O)[C@H](CC(C)C)CN1CC2,train,8,0,1,272203
pos,POS-C016913,COc1cc2c(cc1OC)[C@H]1C[C@@H](OC(=O)[C@@H](N)C(C)C)[C@H](CC(C)C)CN1CC2,train,12,0,1,372601
pos,POS-C016914,COc1cc2c(cc1OC)[C@H]1Cc3ccc(OC)c(OC)c3CN1CC2,train,8,0,1,321065
pos,POS-C016917,COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c(C3OC(C)C(O)C(C)(O)C3O)ccc(O)c12,train,5,0,1,552152
pos,POS-C016918,COc1cc2c3c(c1O)-c1ccccc1C[C@@H]3N(C)CC2,train,8,0,1,215381
pos,POS-C016919,COc1cc2c3c(c1OC)-c1c(ccc(O)c1OC)C[C@@H]3N(C)CC2,train,8,0,1,291311
pos,POS-C016920,COc1cc2c3c(c1OC)-c1c(ccc(O)c1OC)C[C@@H]3NCC2,train,8,0,1,257637
pos,POS-C016921,COc1cc2c3c(c1OC)-c1ccccc1C[C@H]3N(C)CC2,train,5,0,1,479760
pos,POS-C016923,COc1cc2c3c(cc4ccccc4c3c1O)NC2=O,train,8,0,1,116753
pos,POS-C016924,COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C)CC2)N(C)CC4,train,14,0,1,499274
pos,POS-C016925,COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC,train,5,0,1,62488
pos,POS-C016926,COc1cc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3ccccc43)[nH]c2c(OC)c1OC,train,5,0,1,374842
pos,POS-C016929,COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O,train,5,0,1,238802
pos,POS-C016932,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)C(C)C)[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,5,0,1,411413
pos,POS-C016933,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,5,0,1,418300
pos,POS-C016934,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[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,13,0,1,555161
pos,POS-C016935,COc1cc2ccc(=O)oc2c(CC=C(C)C)c1O,train,5,0,1,94718
pos,POS-C016936,COc1cc2ccc(=O)oc2c(O)c1O,train,8,0,1,8717
pos,POS-C016937,COc1cc2ccc(=O)oc2c(O)c1OC,train,8,0,1,11024
pos,POS-C016938,COc1cc2ccc(=O)oc2c(OC)c1O,train,13,0,1,11006
pos,POS-C016939,COc1cc2ccc(=O)oc2c(OC)c1OC,train,8,0,1,505459
pos,POS-C016941,COc1cc2ccc(=O)oc2cc1OC,train,5,0,1,504021
pos,POS-C016943,COc1cc2ccc(=O)oc2cc1O[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,5,0,1,322434
pos,POS-C016944,COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1OC(C)=O,train,8,0,1,370717
pos,POS-C016946,COc1cc2ccc(C(=O)O)nc2cc1OC,train,8,0,1,23301
pos,POS-C016947,COc1cc2ccccc2c(=O)c2cc(Br)sc12,train,10,0,2,80410
pos,POS-C016950,COc1cc2ccccc2cc1C(=O)Nc1cccc2ncccc12,train,8,0,1,303639
pos,POS-C016951,COc1cc2ccccc2cc1C(=O)Nc1onc2c1CCCC2,train,5,0,1,246243
pos,POS-C016952,COc1cc2ccccc2cc1C(=O)O,train,5,0,1,22064
pos,POS-C016953,COc1cc2ccccc2cc1C(=O)Oc1ccc(C)c(C)c1,train,5,0,1,278759
pos,POS-C016954,COc1cc2nc(-c3cc(F)ccc3O)nc(N[C@@H]3CNC[C@H]3C(C)(C)O)c2cc1OC,train,5,0,1,492764
pos,POS-C016957,COc1cc2nc(C)sc2cc1NC(=O)N1CCCC1CN1CCOCC1,train,5,0,1,269310
pos,POS-C016958,COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC,train,6,0,1,549356
pos,POS-C016959,COc1cc2nc(CN3CCCC(n4ccnc4)C3)[nH]c(=O)c2cc1OC,train,8,0,1,262970
pos,POS-C016961,COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC,train,5,0,1,360944
pos,POS-C016962,COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,train,8,0,1,400752
pos,POS-C016963,COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,train,13,0,1,267776
pos,POS-C016964,COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,train,13,0,1,492480
pos,POS-C016966,COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC,train,14,0,1,267792
pos,POS-C016969,COc1cc2nc(NC(=O)CN3C(=O)NC(C)(c4ccc(F)cc4)C3=O)[nH]c2cc1OC,train,8,0,1,308332
pos,POS-C016973,COc1cc2ncc(-c3nnnn3-c3ccccc3)c(C)c2cc1OC,train,8,0,1,244080
pos,POS-C016974,COc1cc2ncc(C#N)c(N3CCC(C(=O)Nc4cccc(Cl)c4)CC3)c2cc1OC,train,5,0,1,364370
pos,POS-C016975,COc1cc2nccc(N3CC(N4CC5CCCC5C4)C3)c2cc1OC,train,8,0,1,322885
pos,POS-C016976,COc1cc2nccc(N3CCC(CO)CC3)c2cc1OC,train,5,0,1,186885
pos,POS-C016978,COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC,train,26,0,1,397694
pos,POS-C016982,COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC,train,7,0,1,548451
pos,POS-C016983,COc1cc2nccc(Oc3ccc(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)nc3)c2cc1OC,train,7,0,1,410156
pos,POS-C016986,COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC,train,5,0,1,330703
pos,POS-C016987,COc1cc2ncn(CC(=O)NCCn3nc(C)cc3C)c(=O)c2cc1OC,train,8,0,1,263069
pos,POS-C016988,COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCc3ccc(O)cc3)C(C)C)c(=O)c2cc1OC,train,8,0,1,380147
pos,POS-C016989,COc1cc2ncn(CC(=O)N[C@H](C(=O)NCCc3ccccc3)C(C)C)c(=O)c2cc1OC,train,8,0,1,380095
pos,POS-C016990,COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC,train,5,0,1,162926
pos,POS-C016991,COc1cc2ncnc(N(C)c3cccc(Br)c3)c2cc1OC,train,6,0,1,163143
pos,POS-C016992,COc1cc2ncnc(N3CCC(COc4ccncc4Cl)CC3)c2cc1OC,train,5,0,1,315122
pos,POS-C016993,COc1cc2ncnc(N3CCCN(C)CC3)c2cc1Cl,train,5,0,1,102046
pos,POS-C016994,COc1cc2ncnc(N3CCN(CCO)CC3)c2cc1OC,train,7,0,1,149417
pos,POS-C016995,COc1cc2ncnc(N3CCc4sccc4C3)c2cc1OC,train,15,0,2,167249
pos,POS-C016996,COc1cc2ncnc(Nc3cc(Br)c(O)c(Br)c3)c2cc1OC,train,4,0,1,118208
pos,POS-C016997,COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC,train,18,0,1,515610
pos,POS-C016998,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCCCC1,train,9,0,1,366066
pos,POS-C016999,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O,train,5,0,1,82184
pos,POS-C017002,COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC,train,6,0,1,461397
pos,POS-C017003,COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC,train,7,0,1,124334
pos,POS-C017004,COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC,train,6,0,1,330508
pos,POS-C017005,COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC,train,6,0,1,349932
pos,POS-C017006,COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC,train,10,0,1,119758
pos,POS-C017007,COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC,train,5,0,1,515841
pos,POS-C017009,COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,train,6,0,1,124341
pos,POS-C017010,COc1cc2ncnc(Nc3ccccc3)c2cc1OC,train,7,0,1,123988
pos,POS-C017011,COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cnn(C(C)C)c4)cc3)c2cc1OC,train,5,0,1,366752
pos,POS-C017012,COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC,train,8,0,1,548693
pos,POS-C017013,COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(CCO)CC1,train,5,0,1,356791
pos,POS-C017015,COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1OC,train,8,0,1,160717
pos,POS-C017017,COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC,train,8,0,1,160549
pos,POS-C017018,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,5,0,1,489985
pos,POS-C017019,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,5,0,1,399395
pos,POS-C017020,COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC,train,8,0,1,547101
pos,POS-C017021,COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O,train,7,0,1,118053
pos,POS-C017022,COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC,train,8,0,1,522091
pos,POS-C017023,COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC,train,8,0,1,528215
pos,POS-C017024,COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl,train,5,0,1,466384
pos,POS-C017025,COc1cc2oc(=O)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2cc1OC,train,8,0,1,375903
pos,POS-C017026,COc1cc2oc(=O)cc(-c3ccccc3)c2cc1O,train,5,0,1,117913
pos,POS-C017027,COc1cc2oc(=O)cc(C)c2cc1CCC(=O)N[C@@H](CCCNC(N)=O)C(=O)O,train,5,0,1,295278
pos,POS-C017028,COc1cc2oc(=O)ccc2c(OC)c1CC=C(C)C,train,8,0,1,462850
pos,POS-C017029,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)O,train,6,0,1,144564
pos,POS-C017030,COc1cc2oc(=O)ccc2c(OC)c1C[C@@H](O)C(C)(C)OC,train,8,0,1,526043
pos,POS-C017032,COc1cc2oc(=O)ccc2cc1C(O)C(OC(=O)C=C(C)C)C(C)(C)O,train,8,0,1,294128
pos,POS-C017034,COc1cc2oc(=O)ccc2cc1C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)C(C)(C)O,train,5,0,1,324802
pos,POS-C017035,COc1cc2oc(=O)ccc2cc1CC=C(C)C,train,5,0,1,94660
pos,POS-C017036,COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3,train,5,0,1,512293
pos,POS-C017037,COc1cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC,train,8,0,1,550587
pos,POS-C017038,COc1cc2occ(-c3ccc(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)c(O)c3)c(=O)c2c(OC)c1O,train,7,0,1,403322
pos,POS-C017040,COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl,train,5,0,1,527099
pos,POS-C017041,COc1cc[nH]c(=O)c1C#N,train,5,0,1,501388
pos,POS-C017042,COc1cc[nH]c(=O)c1C(=O)Nc1cc(C2CC3CCC2C3)[nH]n1,train,16,0,1,469254
pos,POS-C017043,COc1cc[nH]c(=O)c1C(=O)O,train,5,0,1,433621
pos,POS-C017044,COc1ccc(-c2[nH]ncc2C(=O)NCCn2cccc2)cc1,train,5,0,1,172196
pos,POS-C017045,COc1ccc(-c2[nH]ncc2CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cc1,train,8,0,1,545924
pos,POS-C017047,COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1,train,5,0,1,164769
pos,POS-C017048,COc1ccc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1COCC(F)(F)F,train,6,0,1,312579
pos,POS-C017050,COc1ccc(-c2c(C(=O)NC3CC3)nc3ccccn23)cc1,train,7,0,1,206966
pos,POS-C017051,COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1F,train,4,0,1,117368
pos,POS-C017054,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)N1CCc2ccccc21,train,5,0,1,311454
pos,POS-C017055,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)NC(C)(C)C,train,8,0,1,190624
pos,POS-C017056,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)NCCC1=CCCCC1,train,5,0,1,323245
pos,POS-C017057,COc1ccc(-c2c(C)sc(=NC(=O)c3ccccc3)n2-c2cnc(SC)nc2)cc1,train,5,0,1,349348
pos,POS-C017058,COc1ccc(-c2c(NC(=O)CN3CCC(C)CC3)oc3ccccc3c2=O)cc1OC,train,8,0,1,378788
pos,POS-C017059,COc1ccc(-c2c(NC(=O)c3cccs3)n(-c3ccccc3)nc(C)c2=O)cc1,train,8,0,1,348611
pos,POS-C017060,COc1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c(OC)c1,train,8,0,1,241568
pos,POS-C017061,COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1,train,8,0,1,461090
pos,POS-C017062,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc1,train,16,0,1,205319
pos,POS-C017063,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1,train,8,0,1,160636
pos,POS-C017065,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1,train,8,0,1,247892
pos,POS-C017066,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC,train,4,0,1,538563
pos,POS-C017067,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1,train,8,0,1,205248
pos,POS-C017068,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O,train,5,0,1,205327
pos,POS-C017069,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1OC,train,8,0,1,247905
pos,POS-C017072,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(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)cc1,train,8,0,1,403276
pos,POS-C017075,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1,train,4,0,1,410068
pos,POS-C017076,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1,train,4,0,1,412215
pos,POS-C017077,COc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c3o2)cc1,train,8,0,1,399324
pos,POS-C017079,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,train,5,0,1,408134
pos,POS-C017080,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1OC,train,5,0,1,160544
pos,POS-C017081,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,train,5,0,1,489870
pos,POS-C017082,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O,train,5,0,1,334970
pos,POS-C017084,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,train,5,0,1,406394
pos,POS-C017088,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,train,8,0,1,482467
pos,POS-C017089,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,train,8,0,1,538607
pos,POS-C017090,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC,train,5,0,1,542358
pos,POS-C017091,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1,train,16,0,1,247791
pos,POS-C017093,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1,train,8,0,1,247806
pos,POS-C017094,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC,train,8,0,1,482459
pos,POS-C017095,COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1,train,5,0,1,528169
pos,POS-C017096,COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1,train,6,0,1,117923
pos,POS-C017097,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,train,7,0,1,460927
pos,POS-C017098,COc1ccc(-c2cc(=O)c3ccccc3o2)cc1OC,train,8,0,1,160517
pos,POS-C017099,COc1ccc(-c2cc(=O)n(CC(=O)Nc3cccc(C)n3)cn2)cc1,train,8,0,1,247278
pos,POS-C017100,COc1ccc(-c2cc(=O)n(CCN3CCCCC3)cn2)cc1,train,8,0,1,227629
pos,POS-C017102,COc1ccc(-c2cc(C(=O)N/N=C(\C)c3ccc(C)o3)c3ccccc3n2)c(OC)c1,train,8,0,1,375106
pos,POS-C017103,COc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4cccc(O)c4)CC3)sc2C)cc1,train,5,0,1,365515
pos,POS-C017104,COc1ccc(-c2cc(C(=O)N3CCOCC3)c3c(C)nn(C4CCS(=O)(=O)C4)c3n2)cc1,train,5,0,1,547392
pos,POS-C017105,COc1ccc(-c2cc(C(=O)N[C@@H](CCSC)C(=O)O)c3ccccc3n2)cc1OC,train,4,0,1,492258
pos,POS-C017106,COc1ccc(-c2cc(C(=O)Nc3ccccn3)n(C)n2)cc1,train,8,0,1,467027
pos,POS-C017108,COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4cccs4)cc3n2)cc1OC,train,5,0,1,477666
pos,POS-C017112,COc1ccc(-c2cc(CC(=O)NCc3cccs3)no2)cc1,train,8,0,1,466628
pos,POS-C017113,COc1ccc(-c2cc(CNC(=O)c3ccncc3)no2)cc1,train,5,0,1,466203
pos,POS-C017114,COc1ccc(-c2cc(COC(=O)c3ccco3)no2)cc1OC,train,5,0,1,163047
pos,POS-C017115,COc1ccc(-c2cc(N3CCC(C(=O)Nc4cc(Cl)ccc4C#N)CC3)ncn2)cc1,train,6,0,1,363484
pos,POS-C017116,COc1ccc(-c2cc(N3CCCC(C(=O)O)C3)ncn2)cc1,train,8,0,1,175737
pos,POS-C017118,COc1ccc(-c2cc3c(=O)[nH]c4ccccc4c3nn2)cc1,train,5,0,1,199195
pos,POS-C017119,COc1ccc(-c2cc3c(=O)n(CC(=O)N4CCN(c5ccccn5)CC4)ncn3n2)cc1,train,5,0,1,352931
pos,POS-C017120,COc1ccc(-c2cc3c(=O)n(CC(=O)Nc4cc(Cl)ccc4OC)ccn3n2)cc1,train,5,0,1,329981
pos,POS-C017121,COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cn1,train,24,0,1,342533
pos,POS-C017122,COc1ccc(-c2cc3c4nnc(CCC(=O)N5CCCC5)n4ccn3n2)cc1,train,5,0,1,314242
pos,POS-C017124,COc1ccc(-c2cc3n(n2)CCCN(C(=O)Cc2cccs2)C3)cc1OC,train,8,0,1,315788
pos,POS-C017125,COc1ccc(-c2cc3nc(C)cc(N4CCN(c5ccccn5)CC4)n3n2)cc1OC,train,8,0,1,367540
pos,POS-C017127,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)Nc2ccc(C)cc2C)C4)cc1,train,5,0,1,376845
pos,POS-C017129,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)CC(C)C)CC4)cc1,train,5,0,1,318434
pos,POS-C017130,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)NCc2cccc(F)c2)CC4)cc1,train,8,0,1,363636
pos,POS-C017131,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(C(=O)c2n[nH]c3c2CCCC3)CC4)cc1,train,5,0,1,493796
pos,POS-C017132,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CN(S(=O)(=O)c2ccccc2)CC4)cc1,train,8,0,1,332010
pos,POS-C017133,COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC,train,8,0,1,278604
pos,POS-C017134,COc1ccc(-c2cc3nccn3c(Nc3ncccc3CO)n2)cc1OC,train,13,0,2,280623
pos,POS-C017135,COc1ccc(-c2cc3ncnc(NNC(=S)NCC4CCCO4)c3s2)cc1,train,8,0,1,257308
pos,POS-C017136,COc1ccc(-c2ccc(/C=N/NC(=O)CNc3ccccc3)o2)cc1Cl,train,9,0,1,537624
pos,POS-C017137,COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1,train,8,0,1,96621
pos,POS-C017138,COc1ccc(-c2ccc(=O)n(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)n2)cc1OC,train,7,0,1,352586
pos,POS-C017139,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3ccc(F)c(C(F)(F)F)c3)n2)cc1,train,8,0,1,544652
pos,POS-C017140,COc1ccc(-c2ccc(=O)n(CCCC(=O)Nc3cccc(Cl)c3C)n2)cc1OC,train,5,0,1,353182
pos,POS-C017142,COc1ccc(-c2ccc(=O)n(CCNC(=O)Nc3ccccc3Cl)n2)cc1OC,train,5,0,1,310345
pos,POS-C017144,COc1ccc(-c2ccc(=O)n(CCNS(=O)(=O)c3cc(C)c(OC)c(C)c3C)n2)cc1,train,8,0,1,356988
pos,POS-C017145,COc1ccc(-c2ccc(C(=O)NCCC3(O)CCC3)c(F)c2)c(F)c1,train,8,0,1,284212
pos,POS-C017146,COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1,train,5,0,1,485844
pos,POS-C017147,COc1ccc(-c2ccc(C)c(NS(=O)(=O)c3ccc(OC)c(F)c3)c2)nn1,train,6,0,1,245739
pos,POS-C017148,COc1ccc(-c2ccc(CNCC3CCCO3)o2)cc1Cl,train,8,0,1,178767
pos,POS-C017149,COc1ccc(-c2ccc(CNc3n[nH]c(C)n3)o2)cc1Cl,train,5,0,1,89535
pos,POS-C017151,COc1ccc(-c2ccc(N3CCN(C(=O)Nc4cc(OC)cc(OC)c4)CC3)nn2)cc1,train,8,0,1,549220
pos,POS-C017153,COc1ccc(-c2ccc(S(=O)(=O)N3CC(Oc4cc(C)n(C)c(=O)c4)C3)cc2)cc1,train,5,0,1,492286
pos,POS-C017154,COc1ccc(-c2ccc(S(=O)(=O)N3CC(S(=O)(=O)Cc4ccco4)C3)cc2)cc1,train,8,0,1,312040
pos,POS-C017155,COc1ccc(-c2ccc(SCc3ccccc3C)nn2)cc1,train,8,0,1,478535
pos,POS-C017156,COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@@H](C)O[C@@H](C)C4)nc3n2)cc1CO,train,6,0,1,380926
pos,POS-C017157,COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO,train,6,0,1,380937
pos,POS-C017158,COc1ccc(-c2ccc3nc(N4CCC(C(=O)N5CCOCC5)CC4)sc3n2)cc1,train,5,0,1,492639
pos,POS-C017162,COc1ccc(-c2ccccc2C)c(C(=O)N2C[C@H](CC(N)=O)[C@@H](O)C2)c1,train,5,0,1,317715
pos,POS-C017163,COc1ccc(-c2cccnc2)cc1NC(=O)C1(C(F)(F)F)CC1,train,8,0,1,161692
pos,POS-C017165,COc1ccc(-c2ccnc(N3CCC(N)CC3)n2)cc1,train,8,0,1,143274
pos,POS-C017166,COc1ccc(-c2ccnc3c(OC)ccc(N)c23)cc1OC,train,8,0,1,210297
pos,POS-C017167,COc1ccc(-c2ccnc3cc(C(=O)Nc4ccc5c(c4)OCO5)nn23)cc1OC,train,8,0,1,329526
pos,POS-C017168,COc1ccc(-c2ccnn2-c2ccc(SCC(N)=O)nn2)cc1,train,8,0,1,124721
pos,POS-C017169,COc1ccc(-c2cn(CC(=O)NC3CCCCCC3)nn2)cn1,train,8,0,1,191182
pos,POS-C017170,COc1ccc(-c2cn(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)cn2)cc1,train,5,0,1,364058
pos,POS-C017171,COc1ccc(-c2cn(Cc3[nH]ncc3C)nn2)cc1OC,train,5,0,1,97362
pos,POS-C017172,COc1ccc(-c2cn3c(C)c(C(=O)N4CCc5ccccc54)sc3n2)cc1,train,8,0,1,330486
pos,POS-C017174,COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cccc3c2OCCO3)cc1,train,4,0,1,363313
pos,POS-C017175,COc1ccc(-c2cn3c4ccccc4nc3n2CCCO)cc1,train,6,0,1,249295
pos,POS-C017179,COc1ccc(-c2cnc(SCCNC(=O)C(C)(C)C)[nH]2)cc1,train,8,0,1,189822
pos,POS-C017180,COc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1,train,5,0,1,328397
pos,POS-C017181,COc1ccc(-c2cnc3ccc(NCc4ccc(S(N)(=O)=O)cc4)nn23)cc1OC,train,6,0,1,311718
pos,POS-C017182,COc1ccc(-c2cncc(C(=O)NCC3CCS(=O)(=O)CC3)c2)cc1,train,5,0,1,479845
pos,POS-C017183,COc1ccc(-c2cncc(C(=O)O)c2)cc1,train,8,0,1,37489
pos,POS-C017184,COc1ccc(-c2cncnc2-c2ccc(OC)cc2O)cc1,train,5,0,1,204174
pos,POS-C017185,COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(NC4CC(C)(C)N(C)C(C)(C)C4)nc23)cc1OC,train,8,0,1,406692
pos,POS-C017186,COc1ccc(-c2coc3c(OC)c(OC)cc(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)c3c2=O)cc1,train,8,0,1,403284
pos,POS-C017187,COc1ccc(-c2coc3c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1,train,8,0,1,399332
pos,POS-C017188,COc1ccc(-c2coc3c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)ccc3c2=O)cc1,train,6,0,1,335234
pos,POS-C017189,COc1ccc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc1,train,8,0,1,160667
pos,POS-C017190,COc1ccc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc1O,train,8,0,1,160766
pos,POS-C017191,COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1O,train,8,0,1,160561
pos,POS-C017192,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,train,5,0,1,118019
pos,POS-C017193,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1O,train,8,0,1,461119
pos,POS-C017194,COc1ccc(-c2coc3cc(O)cc(OC)c3c2=O)cc1OC,train,13,0,2,205264
pos,POS-C017196,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O,train,8,0,1,117991
pos,POS-C017197,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1S(=O)(=O)O,train,5,0,1,118191
pos,POS-C017198,COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1,train,6,0,1,528209
pos,POS-C017199,COc1ccc(-c2coc3cc(OC)cc(O)c3c2=O)cc1,train,6,0,1,522104
pos,POS-C017200,COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1,train,5,0,1,160525
pos,POS-C017201,COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O[C@H]4OC[C@](O)(CO)[C@H]4O)ccc3c2=O)cc1,train,8,0,1,393360
pos,POS-C017202,COc1ccc(-c2coc3cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc(O)c3c2=O)cc1,train,8,0,1,399340
pos,POS-C017203,COc1ccc(-c2coc3cc(OCCN4CCN(C)CC4)ccc3c2=O)cc1OC,train,8,0,1,368827
pos,POS-C017204,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1,train,13,0,1,335204
pos,POS-C017205,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1O,train,4,0,1,489875
pos,POS-C017206,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1,train,8,0,1,376237
pos,POS-C017207,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,8,0,1,399503
pos,POS-C017208,COc1ccc(-c2coc3cc(O[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(OC)cc3c2=O)cc1,train,5,0,1,399348
pos,POS-C017209,COc1ccc(-c2coc3cc(O[C@@H]4O[C@H](CO[C@@H]5OC[C@](O)(CO)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)ccc3c2=O)cc1,train,4,0,1,393384
pos,POS-C017210,COc1ccc(-c2csc(N3C(=O)CNC3=S)n2)cc1,train,8,0,1,37182
pos,POS-C017211,COc1ccc(-c2csc(NC(=O)Nc3ccccc3)n2)cc1,train,8,0,1,162266
pos,POS-C017212,COc1ccc(-c2csc(NC(=O)[C@H](Cc3c[nH]c4ccccc34)NS(=O)(=O)c3ccc(C)cc3)n2)cc1,train,8,0,1,398137
pos,POS-C017213,COc1ccc(-c2csc(NC(=O)[C@H]3CCCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1,train,5,0,1,355009
pos,POS-C017215,COc1ccc(-c2csc3[nH]c(=S)n(-c4ccccc4)c(=O)c23)cc1,train,5,0,1,239457
pos,POS-C017218,COc1ccc(-c2n[nH]c(=S)n2Cc2ccccc2)cc1OC,train,5,0,1,167515
pos,POS-C017220,COc1ccc(-c2n[nH]c(C)c2CC(=O)NCCc2c[nH]c3ccc(OC)cc23)cc1,train,8,0,1,367353
pos,POS-C017221,COc1ccc(-c2n[nH]c(C)c2CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,8,0,1,365735
pos,POS-C017223,COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,train,15,0,2,524426
pos,POS-C017224,COc1ccc(-c2nc(C(=O)N3CC[S+]([O-])CC3)cs2)cc1,train,5,0,1,93598
pos,POS-C017225,COc1ccc(-c2nc(C)c(C(=O)N(C)C3CCC(NC(C)=O)CC3)s2)c(F)c1,train,8,0,1,321439
pos,POS-C017226,COc1ccc(-c2nc(C)c(C(=O)N[C@@H](CC(C)C)C(=O)O)s2)cc1OC,train,8,0,1,264546
pos,POS-C017227,COc1ccc(-c2nc(C)c(C(=O)O)s2)cc1,train,8,0,1,23280
pos,POS-C017231,COc1ccc(-c2nc(C)nn2C2CCCC2)cc1,train,8,0,1,459061
pos,POS-C017232,COc1ccc(-c2nc(C3(S(C)(=O)=O)CCCC3)no2)cc1OC,train,5,0,1,143131
pos,POS-C017233,COc1ccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)cc1OC,train,8,0,1,264538
pos,POS-C017234,COc1ccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1,train,8,0,1,350077
pos,POS-C017235,COc1ccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1OC,train,5,0,1,334351
pos,POS-C017236,COc1ccc(-c2nc(CCNC(=O)c3cccc(S(C)(=O)=O)c3)co2)cc1,train,8,0,1,282701
pos,POS-C017237,COc1ccc(-c2nc(CCNC(=O)c3sc(C)nc3C)co2)cc1,train,8,0,1,529602
pos,POS-C017239,COc1ccc(-c2nc(CN3C(=O)C(O)(c4ccc(C)cc4)c4ccccc43)c(C)o2)cc1,train,8,0,1,496645
pos,POS-C017242,COc1ccc(-c2nc(Cc3ccccc3)no2)cc1,train,8,0,1,461501
pos,POS-C017243,COc1ccc(-c2nc(N(C)Cc3ccco3)c3ccccc3n2)cc1,train,8,0,1,307109
pos,POS-C017251,COc1ccc(-c2nc(NCCN3CCN(C)CC3)c3ccccc3n2)cc1,train,8,0,1,342318
pos,POS-C017252,COc1ccc(-c2nc(SCC(Cc3ccccc3)OC)n[nH]2)cc1,train,8,0,1,256169
pos,POS-C017254,COc1ccc(-c2nc3c4cnn(-c5ccccc5C)c4ncn3n2)cc1OC,train,5,0,1,305811
pos,POS-C017255,COc1ccc(-c2nc3c4cnn(-c5ccccc5Cl)c4ncn3n2)cc1OC,train,5,0,1,274459
pos,POS-C017256,COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1,train,4,0,1,385528
pos,POS-C017257,COc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1OC,train,4,0,1,392505
pos,POS-C017258,COc1ccc(-c2nc3ccc(C4=NNC(=O)CC4C)cc3[nH]2)cc1,train,12,0,1,246978
pos,POS-C017259,COc1ccc(-c2nc3ccc(NC(C)=O)cc3o2)cc1OC,train,8,0,1,466827
pos,POS-C017260,COc1ccc(-c2nc3ccccc3c3nnc(SCc4cn5ccccc5n4)n23)cc1,train,8,0,1,361892
pos,POS-C017262,COc1ccc(-c2nc3nccc(-c4cccnc4)n3n2)cc1,train,6,0,1,465656
pos,POS-C017263,COc1ccc(-c2nc3nccc(-c4ccncc4)n3n2)cc1,train,5,0,1,465651
pos,POS-C017264,COc1ccc(-c2ncc(C(=O)Nc3ccc(OC)cc3OC)c(-c3ccncc3)n2)cc1,train,8,0,1,374553
pos,POS-C017266,COc1ccc(-c2ncccc2CNC(=O)CC2CCCC2)cc1,train,8,0,1,292473
pos,POS-C017267,COc1ccc(-c2ncnc(N3CC(N(C)C(=O)C4CCCCO4)C3)c2F)cc1,train,8,0,1,319657
pos,POS-C017269,COc1ccc(-c2ncnc(N3CCN(C(=O)Cn4cnc(C)cc4=O)CC3)c2F)cc1,train,8,0,1,490122
pos,POS-C017271,COc1ccc(-c2ncnc(N3CCN(C(=O)c4ccccn4)CC3)c2F)cc1,train,8,0,1,308308
pos,POS-C017276,COc1ccc(-c2nn(Cc3cccc(Cl)c3)c(=O)c3nc(C)sc23)cc1OC,train,5,0,1,304875
pos,POS-C017278,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)NCc4cccnc4)ccc3Cl)o2)cc1,train,5,0,1,541277
pos,POS-C017279,COc1ccc(-c2nnc(-c3ccc(C)c(S(=O)(=O)N4CCCCCC4)c3)o2)cc1,train,5,0,1,339773
pos,POS-C017280,COc1ccc(-c2nnc(-c3ccc(C)c(S(=O)(=O)Nc4ccc(Cl)cn4)c3)o2)cc1OC,train,5,0,1,330052
pos,POS-C017281,COc1ccc(-c2nnc(-c3ccc(Cl)c(S(=O)(=O)N4CCC(C)CC4)c3)o2)cc1,train,4,0,1,312383
pos,POS-C017282,COc1ccc(-c2nnc(-c3cccnc3NCc3cccc(OC)c3OC)o2)cc1,train,5,0,1,491922
pos,POS-C017284,COc1ccc(-c2nnc(CC(=O)NCc3ccccn3)o2)cc1,train,8,0,1,165193
pos,POS-C017285,COc1ccc(-c2nnc(COc3ccc(NC(=O)c4cccnc4Cl)cc3)o2)cc1,train,8,0,1,328531
pos,POS-C017286,COc1ccc(-c2nnc(COc3ccc(NC(=O)c4n[nH]c5c4CCCC5)cc3)o2)cc1,train,8,0,1,364971
pos,POS-C017287,COc1ccc(-c2nnc(CSc3nc4cc(C(=O)NC5CC5)ccc4s3)o2)cc1OC,train,8,0,1,332031
pos,POS-C017289,COc1ccc(-c2nnc(NC(=O)C3CCCO3)s2)cc1,train,8,0,1,64081
pos,POS-C017290,COc1ccc(-c2nnc(NC(=O)N3CC(O)C(C)(C)C3)s2)cc1,train,8,0,1,143879
pos,POS-C017292,COc1ccc(-c2nnc(SCC(=O)CSc3nnc(-c4ccc(OC)cc4)n3C)n2C)cc1,train,8,0,1,354098
pos,POS-C017293,COc1ccc(-c2nnc(SCC(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)o2)cc1OC,train,8,0,1,352870
pos,POS-C017294,COc1ccc(-c2nnc(SCCN3CCCC3)n2N)cc1,train,8,0,1,109242
pos,POS-C017295,COc1ccc(-c2nnc3ccc(SCC(=O)N4CCC(C)CC4)nn23)cc1,train,5,0,1,290640
pos,POS-C017296,COc1ccc(-c2nnc3n2C(C)(C)Cc2cc(C)c(C)cc2-3)cc1,train,6,0,1,315508
pos,POS-C017297,COc1ccc(-c2nnc3n2CCCCCC3)c(OC)c1,train,8,0,1,145330
pos,POS-C017301,COc1ccc(-c2nnc3sc(C(F)(F)F)nn23)cc1,train,8,0,1,19645
pos,POS-C017306,COc1ccc(-c2noc(-c3ccc(NC(=O)c4cc(F)cc(F)c4)cc3O)n2)cn1,train,5,0,1,302601
pos,POS-C017307,COc1ccc(-c2noc(-c3cn(C)c4cc(N5CCC(C)CC5)c(F)cc4c3=O)n2)c(OC)c1,train,5,0,1,385753
pos,POS-C017309,COc1ccc(-c2noc(C3CCCN3C(=O)C3CC3)n2)cc1,train,5,0,1,175711
pos,POS-C017310,COc1ccc(-c2noc(C3CCCN3C(=O)NCc3cccc(OC)c3)n2)cc1,train,8,0,1,490512
pos,POS-C017311,COc1ccc(-c2noc(C3CCCN3C(=O)Nc3ccc4c(c3)OCCO4)n2)cc1,train,8,0,1,334695
pos,POS-C017312,COc1ccc(-c2noc(C3CCCN3C(=O)c3c(OC)cccc3OC)n2)cc1,train,8,0,1,490158
pos,POS-C017313,COc1ccc(-c2noc(C3CCCN3C(=O)c3ccncc3)n2)cc1,train,5,0,1,247273
pos,POS-C017314,COc1ccc(-c2noc(C3CCCN3C(=O)c3sc(C)nc3C)n2)cc1,train,8,0,1,254227
pos,POS-C017315,COc1ccc(-c2noc(C3CCN(CC(=O)Nc4ccc5c(c4)CCC5)CC3)n2)cc1,train,8,0,1,378932
pos,POS-C017318,COc1ccc(-c2noc(CN(C(C)C)S(=O)(=O)c3ccc(Cl)cc3)n2)cc1,train,5,0,1,251340
pos,POS-C017319,COc1ccc(-c2noc(CN3C(=O)COc4ccc(Cl)cc43)n2)c(OC)c1,train,5,0,1,240945
pos,POS-C017320,COc1ccc(-c2noc(CN3CCC(C)CC3)n2)cc1OC,train,8,0,1,190306
pos,POS-C017321,COc1ccc(-c2noc(CNC(=O)C(C)C)n2)cc1OC,train,5,0,1,103342
pos,POS-C017322,COc1ccc(-c2noc(CSc3ccccc3)n2)cc1OC,train,5,0,1,466562
pos,POS-C017324,COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1,train,5,0,1,486646
pos,POS-C017325,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,train,8,0,1,393254
pos,POS-C017326,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,train,8,0,1,498795
pos,POS-C017327,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,8,0,1,412865
pos,POS-C017328,COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O)cc1,train,8,0,1,393267
pos,POS-C017330,COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,train,5,0,1,418042
pos,POS-C017331,COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)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,train,8,0,1,418927
pos,POS-C017332,COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)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,8,0,1,418940
pos,POS-C017333,COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[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)cc1,train,8,0,1,418962
pos,POS-C017334,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,train,8,0,1,394697
pos,POS-C017335,COc1ccc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O)cc1,train,4,0,1,160756
pos,POS-C017336,COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC,train,8,0,1,338927
pos,POS-C017338,COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1O,train,5,0,1,205435
pos,POS-C017339,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1,train,4,0,1,461008
pos,POS-C017340,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O,train,5,0,1,118175
pos,POS-C017341,COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1,train,4,0,1,160652
pos,POS-C017342,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O,train,8,0,1,247941
pos,POS-C017344,COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2O)cc1,train,4,0,1,160663
pos,POS-C017345,COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2OC)cc1,train,8,0,1,205291
pos,POS-C017346,COc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2OC)cc1,train,8,0,1,247848
pos,POS-C017348,COc1ccc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c(=O)c2OC)cc1O,train,5,0,1,367715
pos,POS-C017352,COc1ccc(-n2c(=O)n(C)c(=O)c3cc(C(=O)NC4CCCCCC4)cnc32)cc1,train,8,0,1,356213
pos,POS-C017353,COc1ccc(-n2c(C(C)(C)C)csc2=Nc2c(C)n(C)n(-c3ccccc3)c2=O)cc1,train,8,0,1,378891
pos,POS-C017354,COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1,train,5,0,1,121237
pos,POS-C017355,COc1ccc(-n2c(C)cc(SC)c(C(C)=O)c2=S)cc1,train,8,0,1,132494
pos,POS-C017356,COc1ccc(-n2c(C)nc3ccc(NC(=O)CNC(=O)c4ccccc4)cc3c2=O)cc1,train,8,0,1,374578
pos,POS-C017358,COc1ccc(-n2c(C)nc3ccc(NC(=O)c4cccs4)cc3c2=O)cc1,train,5,0,1,304333
pos,POS-C017359,COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1,train,5,0,1,536204
pos,POS-C017360,COc1ccc(-n2c(Cc3cccn3C)nnc2SCC(=O)NCC2CCCO2)cc1,train,8,0,1,342490
pos,POS-C017361,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)N4CCC5(CC4)OCCO5)sc32)cc1,train,6,0,1,546019
pos,POS-C017362,COc1ccc(-n2c(N(C)C)nc3cc(C(=O)NCC4CC4)sc32)cc1,train,4,0,1,260210
pos,POS-C017363,COc1ccc(-n2c(NCCCN3CCOCC3)nc3sc4c(c3c2=O)CCCCC4)cc1,train,8,0,1,381185
pos,POS-C017364,COc1ccc(-n2c(SCCCN3C(=O)c4cccc5cccc(c45)C3=O)nnc2-c2ccncc2)cc1,train,5,0,1,401603
pos,POS-C017365,COc1ccc(-n2c(SCc3ccccc3F)nc3c(c2=O)SCC3)cc1OC,train,8,0,1,306740
pos,POS-C017366,COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1,train,8,0,1,362590
pos,POS-C017367,COc1ccc(-n2c3c(c(=O)n(-c4ccc(OC)cc4)c2=S)C(C)=CC(C)(C)O3)cc1,train,8,0,1,365542
pos,POS-C017368,COc1ccc(-n2cc(C(=O)Nc3cnc4ccccc4c3)nn2)cc1,train,8,0,1,240572
pos,POS-C017369,COc1ccc(-n2ccc(C(=O)NC3(C(N)=O)CCCCC3)n2)cc1,train,5,0,1,225731
pos,POS-C017370,COc1ccc(-n2ccc(C(=O)O)n2)cc1,train,8,0,1,10702
pos,POS-C017371,COc1ccc(-n2ccnc(SCC(=O)NCc3ccccc3Cl)c2=O)cc1,train,5,0,1,277167
pos,POS-C017372,COc1ccc(-n2ccnc(SCC(=O)c3ccc(F)cc3)c2=O)cc1Cl,train,8,0,1,239158
pos,POS-C017373,COc1ccc(-n2ccnc(SCc3ccc(F)cc3Cl)c2=O)cc1OC,train,5,0,1,240897
pos,POS-C017378,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4C(=O)CCCC4C)cc2)CC3)cc1,train,4,0,1,386032
pos,POS-C017379,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CC(C)CCC4=O)cc2)CC3)cc1,train,12,0,1,386020
pos,POS-C017381,COc1ccc(-n2nc(N3CCCC(C(=O)NCc4cccc(OC)c4)C3)ccc2=O)cc1,train,8,0,1,379039
pos,POS-C017383,COc1ccc(-n2ncc3c(=O)n(Cc4nc(-c5ccc6c(c5)OCO6)no4)cnc32)cc1,train,5,0,1,328439
pos,POS-C017384,COc1ccc(-n2ncc3c(N4CCN(C(=O)c5ccco5)CC4)ncnc32)cc1,train,8,0,1,309258
pos,POS-C017385,COc1ccc(-n2ncc3c2CC(c2ccco2)CC3=O)cc1,train,8,0,1,204232
pos,POS-C017386,COc1ccc(-n2nccn2)c(C(=O)N2CCC[C@@]2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1,train,7,0,1,351944
pos,POS-C017387,COc1ccc(-n2nnc(C(=O)N3CCN(c4cc(Cl)ccc4C)CC3)n2)cc1,train,8,0,1,284189
pos,POS-C017388,COc1ccc(-n2nnc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)n2)cc1,train,5,0,1,245379
pos,POS-C017389,COc1ccc(-n2nnc(C(=O)NCc3ccnc(-n4ccnc4)c3)c2C)cc1,train,8,0,1,280760
pos,POS-C017390,COc1ccc(-n2nnc(C(=O)Nc3ccccc3F)c2C)cc1,train,5,0,1,522261
pos,POS-C017392,COc1ccc(-n2nnnc2-c2c[nH]c3c(C)c(C)ccc23)cc1,train,5,0,1,528849
pos,POS-C017393,COc1ccc(-n2nnnc2-c2cn[nH]c2C(F)(F)F)cc1,train,5,0,1,35173
pos,POS-C017394,COc1ccc(-n2nnnc2-c2cnc(N3C(C)COCC3C)nc2C(F)(F)F)cc1,train,5,0,1,251795
pos,POS-C017395,COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1,train,16,0,1,315301
pos,POS-C017396,COc1ccc(/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)cc1,train,8,0,1,378770
pos,POS-C017397,COc1ccc(/C(C)=N/N2CCN(c3ccccc3)CC2)cc1,train,5,0,1,261868
pos,POS-C017398,COc1ccc(/C(C)=N/N=C(\C)c2ccc(OC)cc2OC)c(OC)c1,train,8,0,1,483973
pos,POS-C017399,COc1ccc(/C(C)=N/NC(=O)C2CC23CCC3)c(OC)c1,train,8,0,1,186832
pos,POS-C017401,COc1ccc(/C(C)=N/NC(=S)NCc2ccco2)cc1,train,8,0,1,96446
pos,POS-C017402,COc1ccc(/C(C)=N/NC(=S)Nc2cccc(C)c2)cc1,train,8,0,1,176616
pos,POS-C017403,COc1ccc(/C(C)=N/n2c(C)cc(C)c(C#N)c2=O)c(OC)c1,train,5,0,1,213892
pos,POS-C017405,COc1ccc(/C=C(/C#N)c2cccnc2)cc1OC,train,8,0,1,461535
pos,POS-C017407,COc1ccc(/C=C/C(=O)C(C)(C)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC,train,5,0,1,550582
pos,POS-C017408,COc1ccc(/C=C/C(=O)N2CCCC2)cc1,train,8,0,1,69910
pos,POS-C017409,COc1ccc(/C=C/C(=O)NO)c(-c2ccc(-c3ccccc3)cc2)c1,train,5,0,1,330867
pos,POS-C017412,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,8,0,1,550987
pos,POS-C017416,COc1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1,train,8,0,1,124994
pos,POS-C017417,COc1ccc(/C=C/C(=O)c2ccc(O)cc2)c(OC)c1,train,5,0,1,165863
pos,POS-C017419,COc1ccc(/C=C/C(=O)c2ccc(OC)cc2)cc1,train,16,0,1,165778
pos,POS-C017421,COc1ccc(/C=C/C(=O)c2ccccc2)cc1,train,8,0,1,461657
pos,POS-C017423,COc1ccc(/C=C/C(N)=O)cc1OC,train,5,0,1,15012
pos,POS-C017424,COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,319290
pos,POS-C017425,COc1ccc(/C=C/c2cc(OC)cc(=O)o2)cc1,train,8,0,1,88715
pos,POS-C017429,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)[C@@H](N)CO,train,24,0,1,543060
pos,POS-C017431,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O,train,8,0,1,223206
pos,POS-C017432,COc1ccc(/C=N/N=C/c2ccc(OC)c(O)c2)cc1O,train,16,0,2,127541
pos,POS-C017434,COc1ccc(/C=N/NC(=O)CCC2C(=O)NN=C2C)c(OC)c1,train,7,0,1,144147
pos,POS-C017436,COc1ccc(/C=N/NC(=O)CNC(=O)c2ccncc2)cc1,train,5,0,1,128342
pos,POS-C017437,COc1ccc(/C=N/NC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C,train,8,0,1,551507
pos,POS-C017438,COc1ccc(/C=N/NC(=O)COc2ccccc2)cc1COc1cccc2cccnc12,train,8,0,1,495590
pos,POS-C017439,COc1ccc(/C=N/NC(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(OC)c1OC,train,5,0,1,248518
pos,POS-C017440,COc1ccc(/C=N/NC(=O)Cn2nc(C)cc2C)c(OC)c1,train,8,0,1,143757
pos,POS-C017441,COc1ccc(/C=N/NC(=O)c2cc(-c3ccccc3)n[nH]2)cc1,train,8,0,1,204705
pos,POS-C017443,COc1ccc(/C=N/NC(=O)c2ccccn2)cc1I,train,5,0,1,58001
pos,POS-C017444,COc1ccc(/C=N/NC(=O)c2cccnc2)cc1COc1ccccc1,train,8,0,1,541533
pos,POS-C017445,COc1ccc(/C=N/NC(=O)c2ccn(Cc3ccc(Cl)cc3)n2)c(OC)c1OC,train,8,0,1,310350
pos,POS-C017446,COc1ccc(/C=N/NC(=O)c2csc3c2CCCC3)cc1COc1ccccc1C(N)=O,train,8,0,1,376744
pos,POS-C017448,COc1ccc(/C=N/NC(=O)c2sccc2C)c2ccccc12,train,8,0,1,204023
pos,POS-C017449,COc1ccc(/C=N/NC2=NC(=O)C(C)(C)S2)cc1OC,train,5,0,1,69254
pos,POS-C017450,COc1ccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)cc1CSCc1ccco1,train,5,0,1,279024
pos,POS-C017455,COc1ccc(Br)c(C(=O)N2CC(Cn3cc(C)cn3)C2)c1,train,5,0,1,133102
pos,POS-C017456,COc1ccc(Br)c(C(=O)N2CCC(COc3ccc(F)cn3)C2)c1,train,5,0,1,208597
pos,POS-C017457,COc1ccc(Br)c(C(=O)N2CCC(Oc3nccs3)C2)c1,train,5,0,1,89035
pos,POS-C017460,COc1ccc(Br)c(C(=O)NCC(OCCO)c2ccc(C)cc2)c1,train,5,0,1,257927
pos,POS-C017461,COc1ccc(Br)c(C(=O)NCC(c2ccco2)n2cccn2)c1,train,5,0,1,163179
pos,POS-C017462,COc1ccc(Br)c(C(=O)NCC2(O)CCCC2)c1,train,5,0,1,510509
pos,POS-C017466,COc1ccc(Br)c(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1,train,5,0,1,83033
pos,POS-C017467,COc1ccc(Br)cc1-c1nnc2n(C)c3c(=O)n(C)c(=O)n(C)c3n12,train,5,0,1,122367
pos,POS-C017468,COc1ccc(Br)cc1C(=O)N/N=C/c1cc2c(cc1Cl)OCO2,train,2,0,1,116793
pos,POS-C017471,COc1ccc(Br)cc1C(=O)NCc1cccs1,train,5,0,1,506929
pos,POS-C017472,COc1ccc(Br)cc1C(=O)Nc1cccc2nc(C)ccc12,train,8,0,1,201138
pos,POS-C017473,COc1ccc(Br)cc1C(=O)Nc1nnn(C)n1,train,8,0,1,10
pos,POS-C017474,COc1ccc(Br)cc1C1C(C(=O)OC(C)C)=C(C)N=C2SCCC(=O)N21,train,5,0,1,479534
pos,POS-C017477,COc1ccc(Br)cc1CNCCCn1ccnc1,train,8,0,1,70606
pos,POS-C017479,COc1ccc(Br)cc1CNCc1ccncc1,train,8,0,1,62572
pos,POS-C017480,COc1ccc(Br)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1,train,8,0,1,331017
pos,POS-C017481,COc1ccc(Br)cc1S(=O)(=O)NC(=O)/C=C/c1ccccc1Cc1ccc2ccccc2c1,train,4,0,1,390781
pos,POS-C017483,COc1ccc(C(=Nc2ccccc2)Oc2ccccc2)cc1,train,5,0,1,276929
pos,POS-C017484,COc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC,train,5,0,1,288352
pos,POS-C017486,COc1ccc(C(=O)/C=C/c2ccccc2)cc1,train,8,0,1,461665
pos,POS-C017487,COc1ccc(C(=O)C(CCC(=O)O)c2ccc(OC)cc2)cc1,train,5,0,1,254640
pos,POS-C017490,COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,train,10,0,1,288304
pos,POS-C017491,COc1ccc(C(=O)CC(SCC(NC(C)=O)C(=O)O)c2ccc(Cl)cc2)cc1OC,train,5,0,1,337156
pos,POS-C017492,COc1ccc(C(=O)CC(Sc2ccccc2N)c2ccc(OC)c(OC)c2)cc1,train,4,0,1,366871
pos,POS-C017494,COc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1,train,5,0,1,157194
pos,POS-C017495,COc1ccc(C(=O)CC2OC(=O)c3ccccc32)cc1OC,train,5,0,1,528196
pos,POS-C017497,COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC,train,8,0,1,483451
pos,POS-C017498,COc1ccc(C(=O)CCc2ccc(OC)c(OC)c2)cc1,train,5,0,1,219870
pos,POS-C017502,COc1ccc(C(=O)CSc2c(C)cnc3c2c(=O)n(C)c(=O)n3C)cc1,train,5,0,1,249720
pos,POS-C017503,COc1ccc(C(=O)CSc2ncnc3nc[nH]c23)cc1,train,16,0,2,509125
pos,POS-C017504,COc1ccc(C(=O)Cc2ccc3ccccc3c2)c(OC)c1,train,8,0,1,278764
pos,POS-C017505,COc1ccc(C(=O)Cn2c(-c3nnc(C)o3)cc3ccccc32)cc1,train,8,0,1,276763
pos,POS-C017507,COc1ccc(C(=O)N(C)C)cc1NC(=O)N1CCCC1C1CCC1,train,8,0,1,536406
pos,POS-C017508,COc1ccc(C(=O)N(C)C2CN(c3ccccn3)C2)cc1OC,train,8,0,1,221259
pos,POS-C017509,COc1ccc(C(=O)N(C2CCCC2)C2(C(=O)NCc3ccccc3)CCN(C(C)=O)CC2)cc1,train,5,0,1,400090
pos,POS-C017510,COc1ccc(C(=O)N(CN2CCCC2=O)c2nccs2)cc1OC,train,8,0,1,176501
pos,POS-C017512,COc1ccc(C(=O)N2CC3CCCC3(N)C2)c2c1CNCC2,train,5,0,1,232898
pos,POS-C017513,COc1ccc(C(=O)N2CCC(N(C)C(C)=O)CC2)cc1-c1ccccn1,train,8,0,1,542775
pos,POS-C017514,COc1ccc(C(=O)N2CCC(NC(=O)C3CC3)CC2)cc1OC(F)F,train,8,0,1,223595
pos,POS-C017516,COc1ccc(C(=O)N2CCC(Oc3cc(C)nc(C)n3)C2)c(OC)c1OC,train,8,0,1,295213
pos,POS-C017518,COc1ccc(C(=O)N2CCC(Oc3ncccn3)C2)c(OC)c1,train,8,0,1,176434
pos,POS-C017519,COc1ccc(C(=O)N2CCC(S(=O)(=O)c3nccn3C)CC2)cc1OC,train,8,0,1,228774
pos,POS-C017520,COc1ccc(C(=O)N2CCC3(CC2)CNC(=O)C3)cn1,train,5,0,1,103172
pos,POS-C017521,COc1ccc(C(=O)N2CCCC2)cc1NC(=O)N[C@H]1c2ccccc2C[C@H]1O,train,8,0,1,339682
pos,POS-C017522,COc1ccc(C(=O)N2CCCC2=O)cc1,train,10,0,1,26047
pos,POS-C017523,COc1ccc(C(=O)N2CCCC2C(=O)NC[C@H]2CCO[C@@H]2C(C)C)cc1,train,8,0,1,325763
pos,POS-C017524,COc1ccc(C(=O)N2CCCC2COc2ccc(C(=O)NC(C)C)cc2)c(C)c1,train,8,0,1,494275
pos,POS-C017525,COc1ccc(C(=O)N2CCCCC2c2ccnn2C)cc1OC,train,8,0,1,228388
pos,POS-C017526,COc1ccc(C(=O)N2CCCCc3ccccc32)cc1OC,train,8,0,1,534560
pos,POS-C017527,COc1ccc(C(=O)N2CCCN(C3CCSC3)CC2)cc1F,train,5,0,1,189648
pos,POS-C017528,COc1ccc(C(=O)N2CCCn3nc(-c4ccc(C(F)(F)F)cc4)cc3C2)cn1,train,8,0,1,485977
pos,POS-C017530,COc1ccc(C(=O)N2CCN(Cc3cccn3C)CC2)cc1,train,5,0,1,227739
pos,POS-C017531,COc1ccc(C(=O)N2CCN(c3ccc(-c4ccco4)nn3)CC2)cc1,train,8,0,1,283361
pos,POS-C017532,COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC,train,13,0,1,339718
pos,POS-C017534,COc1ccc(C(=O)N2CCN(c3nc(CN4CCC(C)CC4)cs3)CC2)c(OC)c1,train,8,0,1,360170
pos,POS-C017535,COc1ccc(C(=O)N2CCN(c3nnc(C)s3)CC2)c(O)c1,train,7,0,1,100853
pos,POS-C017538,COc1ccc(C(=O)N2CCSCC2c2nn[nH]n2)cc1,train,5,0,1,43829
pos,POS-C017539,COc1ccc(C(=O)N2CCc3cc(-c4csc(C)n4)ccc32)c(OC)c1,train,5,0,1,308716
pos,POS-C017540,COc1ccc(C(=O)N2CCc3cc(OC)c(OC)cc3C2c2ccccc2)cc1OC,train,8,0,1,386063
pos,POS-C017541,COc1ccc(C(=O)N2CCc3cc(S(=O)(=O)NC4CCCC4)ccc32)c(OC)c1,train,5,0,1,341019
pos,POS-C017542,COc1ccc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c(OC)n1,train,5,0,1,523383
pos,POS-C017543,COc1ccc(C(=O)N2CCc3sc(Cl)cc3C2)cc1,train,8,0,1,456436
pos,POS-C017545,COc1ccc(C(=O)N2N=C3CC(C)(C)OCC3C2c2ccccc2)cc1,train,8,0,1,337589
pos,POS-C017546,COc1ccc(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1,train,5,0,1,273985
pos,POS-C017547,COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1Br,train,5,0,1,337028
pos,POS-C017548,COc1ccc(C(=O)NC(=S)Nc2ncccc2C)cc1,train,5,0,1,90596
pos,POS-C017549,COc1ccc(C(=O)NC(C)C(C)C(=O)O)c(F)c1,train,5,0,1,45290
pos,POS-C017550,COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1,train,5,0,1,74704
pos,POS-C017551,COc1ccc(C(=O)NC(CCO)C2CCCCC2)nn1,train,8,0,1,112437
pos,POS-C017552,COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1,train,5,0,1,48167
pos,POS-C017553,COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,5,0,1,246528
pos,POS-C017554,COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,train,5,0,1,467660
pos,POS-C017557,COc1ccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(C)c1,train,8,0,1,392099
pos,POS-C017559,COc1ccc(C(=O)NC2(c3ccccc3F)COC2)cc1OC,train,5,0,1,209833
pos,POS-C017560,COc1ccc(C(=O)NC2(c3cccs3)CCCC2)cc1F,train,5,0,1,467915
pos,POS-C017561,COc1ccc(C(=O)NC2CCC(C(=O)O)CC2)cc1-n1cnnn1,train,5,0,1,140344
pos,POS-C017562,COc1ccc(C(=O)NC2CCCC(OC(=O)Nc3ccc(F)cc3)C2)c(OC)c1,train,8,0,1,339147
pos,POS-C017563,COc1ccc(C(=O)NC2CCN(C(=O)c3cn(-c4ccccc4C)nn3)CC2)cc1OC,train,5,0,1,549210
pos,POS-C017565,COc1ccc(C(=O)NC2CCN(c3ccc(N4CCSCC4)nn3)CC2)c(OC)c1,train,5,0,1,344705
pos,POS-C017568,COc1ccc(C(=O)NCC(=O)Nc2ccc(-n3cnc4ccccc43)cc2)cc1OC,train,8,0,1,364018
pos,POS-C017569,COc1ccc(C(=O)NCC(C)c2nc(-c3ccccc3)no2)c(F)c1,train,8,0,1,245723
pos,POS-C017570,COc1ccc(C(=O)NCC(O)(c2ccccc2)C2CC2)cc1F,train,5,0,1,479501
pos,POS-C017571,COc1ccc(C(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(F)c(C)c2)c(OC)c1,train,8,0,1,333905
pos,POS-C017572,COc1ccc(C(=O)NCC(c2cccs2)n2cccn2)cc1F,train,5,0,1,522645
pos,POS-C017573,COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,train,8,0,1,551593
pos,POS-C017574,COc1ccc(C(=O)NCC2(CN)CC2)cc1F,train,5,0,1,46729
pos,POS-C017578,COc1ccc(C(=O)NCCN2CCN(c3nc4c(C)c(C)ccc4s3)CC2)cc1,train,8,0,1,357893
pos,POS-C017579,COc1ccc(C(=O)NCCc2ccn(-c3ccccc3)n2)c(F)c1,train,8,0,1,245640
pos,POS-C017584,COc1ccc(C(=O)NCc2ccc(OC)c(C(=O)O)c2)cn1,train,5,0,1,127711
pos,POS-C017585,COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,train,13,0,1,296667
pos,POS-C017586,COc1ccc(C(=O)NCc2cccnc2OC)c(OC)n1,train,8,0,1,96994
pos,POS-C017588,COc1ccc(C(=O)NCc2cncc(-c3cnn(C)c3)c2)cc1,train,8,0,1,473173
pos,POS-C017590,COc1ccc(C(=O)NN2C(=O)C3C4c5ccccc5C(C)(c5ccccc54)C3C2=O)cc1,train,8,0,1,390863
pos,POS-C017591,COc1ccc(C(=O)NNC(=O)CSc2nnc(C3CCCCC3)n2C)cc1,train,8,0,1,267768
pos,POS-C017592,COc1ccc(C(=O)NS(=O)(=O)C2CCCCC2)c(C)c1,train,5,0,1,109614
pos,POS-C017593,COc1ccc(C(=O)N[C@H](CC(C)C)C(=O)O)cc1,train,5,0,1,74626
pos,POS-C017594,COc1ccc(C(=O)Nc2c(C)ccc3nsnc23)c(OC)c1,train,8,0,1,516457
pos,POS-C017595,COc1ccc(C(=O)Nc2cc(-c3cccnc3)no2)c(OC)c1,train,5,0,1,522402
pos,POS-C017596,COc1ccc(C(=O)Nc2cc(C3CC3)nn2-c2nc(=O)c(C)c(C)[nH]2)c(OC)c1,train,4,0,1,542537
pos,POS-C017597,COc1ccc(C(=O)Nc2ccc(-n3c(C)nc4ncccc4c3=O)cc2C)cc1OC,train,6,0,1,364034
pos,POS-C017599,COc1ccc(C(=O)Nc2ccc(N3CCCCC3C)cc2)cc1,train,5,0,1,292468
pos,POS-C017600,COc1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)c2ccccc2)CC3)c(OC)c1OC,train,5,0,1,385211
pos,POS-C017601,COc1ccc(C(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2cccs2)CCC3)c(OC)c1,train,8,0,1,334364
pos,POS-C017602,COc1ccc(C(=O)Nc2ccc3nc(C)n(-c4ccc(F)cc4)c(=O)c3c2)c(OC)c1,train,5,0,1,493494
pos,POS-C017603,COc1ccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c(F)c1,train,5,0,1,83852
pos,POS-C017605,COc1ccc(C(=O)Nc2cccc3c2CCCC3)c(OC)c1,train,8,0,1,534608
pos,POS-C017606,COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCN3CCCC3C2)cc1,train,8,0,1,339434
pos,POS-C017607,COc1ccc(C(=O)Nc2cccn3c(C)nnc23)cc1F,train,8,0,1,85945
pos,POS-C017608,COc1ccc(C(=O)Nc2cccn3nc(C4CC4)nc23)cc1,train,8,0,1,467065
pos,POS-C017610,COc1ccc(C(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,train,8,0,1,146618
pos,POS-C017611,COc1ccc(C(=O)Nc2nc3ncccn3n2)cc1,train,8,0,1,37263
pos,POS-C017613,COc1ccc(C(=O)Nc2nnc(Cc3ccc(C)cc3C)o2)cc1,train,8,0,1,533665
pos,POS-C017614,COc1ccc(C(=O)Nc2sc(C)c(C)c2C(c2ccccn2)N2CCOCC2)cc1,train,5,0,1,368084
pos,POS-C017615,COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC,train,5,0,1,217981
pos,POS-C017616,COc1ccc(C(=O)O)c(NS(=O)(=O)c2cn(C)nc2C)c1,train,5,0,1,43754
pos,POS-C017617,COc1ccc(C(=O)O)c(S(=O)(=O)NCC2CC(N(C)C)C2)c1,train,8,0,1,514788
pos,POS-C017618,COc1ccc(C(=O)O)c2cnccc12,train,8,0,1,21324
pos,POS-C017620,COc1ccc(C(=O)O)cc1-c1ccn(C)n1,train,8,0,1,24344
pos,POS-C017621,COc1ccc(C(=O)O)cc1-c1ccnn1C,train,8,0,1,24325
pos,POS-C017622,COc1ccc(C(=O)O)cc1-n1nc(C)cc1C,train,5,0,1,42174
pos,POS-C017624,COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1,train,5,0,1,284225
pos,POS-C017626,COc1ccc(C(=O)OC2C=COC=C3C2N2C(=O)C4(OC)SSSSC2(C(=O)N4C)C3O)cc1Oc1cc(C=O)ccc1O,train,5,0,1,397750
pos,POS-C017627,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,8,0,1,390617
pos,POS-C017628,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,4,0,1,390836
pos,POS-C017630,COc1ccc(C(=O)Oc2cc(=O)n(C)c3ccccc23)cc1,train,8,0,1,527679
pos,POS-C017635,COc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NC(=O)Nc1ccc(Cl)cc1Cl,train,5,0,1,363412
pos,POS-C017636,COc1ccc(C(=O)c2oc3cc(NC(=O)c4ccncc4)ccc3c2C)cc1,train,4,0,1,348217
pos,POS-C017637,COc1ccc(C(=O)c2sc(N3CCN(C(=O)c4ccco4)CC3)nc2-c2ccccc2)cc1,train,2,0,1,383908
pos,POS-C017638,COc1ccc(C(=O)n2nc(C)cc2C)cc1Br,train,5,0,1,39099
pos,POS-C017639,COc1ccc(C(=S)N2CCCCC2)cc1OC(=O)c1cccc(C)c1,train,8,0,1,316615
pos,POS-C017640,COc1ccc(C(C#N)N2CCC(c3ccccc3)=N2)cc1OC,train,5,0,1,249354
pos,POS-C017642,COc1ccc(C(C)(C)C)cc1S(=O)(=O)Nc1cccnc1,train,8,0,1,142634
pos,POS-C017643,COc1ccc(C(C)(N)C(=O)O)cc1,train,5,0,1,3830
pos,POS-C017645,COc1ccc(C(C)NC(=O)C2CCN(c3cnc4nccnc4c3)CC2)cc1OC,train,8,0,1,357196
pos,POS-C017646,COc1ccc(C(C)NC(=O)CCc2nnc3c4cc(-c5ccc(F)cc5)nn4ccn23)cc1OC,train,8,0,1,384561
pos,POS-C017647,COc1ccc(C(C)NC(=O)CN2CCCCCCC2=O)cc1OC,train,5,0,1,536575
pos,POS-C017648,COc1ccc(C(C)NC(=O)COC(=O)c2sccc2C)cc1,train,5,0,1,178097
pos,POS-C017649,COc1ccc(C(C)NC(=O)Cc2ccc3c(c2)OCCO3)cc1,train,5,0,1,257699
pos,POS-C017650,COc1ccc(C(C)NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)cc1OC,train,5,0,1,365774
pos,POS-C017651,COc1ccc(C(C)NC(=O)Cn2cccc2-c2nc(-c3cccc(Cl)c3)no2)cc1,train,4,0,1,349683
pos,POS-C017654,COc1ccc(C(C)NC(=O)c2c[nH]c(=O)cc2OC)cc1F,train,8,0,1,517186
pos,POS-C017656,COc1ccc(C(C)NC(=O)c2ccn(C)n2)cc1,train,5,0,1,68727
pos,POS-C017657,COc1ccc(C(C)NC(=O)c2cn3c(n2)CCCC3)cc1F,train,8,0,1,179282
pos,POS-C017658,COc1ccc(C(C)NC(=O)c2nnn(-c3ccc(Cl)cc3)c2-c2cccnc2)cc1,train,8,0,1,348892
pos,POS-C017659,COc1ccc(C(C)NCc2ccc(C(=O)O)o2)cc1F,train,5,0,1,93199
pos,POS-C017660,COc1ccc(C(C)Nc2ncnc3sccc23)cc1,train,8,0,1,90998
pos,POS-C017661,COc1ccc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1,train,5,0,1,498443
pos,POS-C017662,COc1ccc(C(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)NC(=O)C(F)(F)F)cc1,train,8,0,1,352059
pos,POS-C017663,COc1ccc(C(CCO)NC(=O)c2cc3c(s2)CCOC3)cc1,train,5,0,1,223041
pos,POS-C017664,COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,train,13,0,1,196768
pos,POS-C017665,COc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1,train,5,0,1,317464
pos,POS-C017666,COc1ccc(C(CNC(=O)C2CCCCN2C)c2c[nH]c3ccccc23)cc1,train,8,0,1,549507
pos,POS-C017667,COc1ccc(C(CNC(=O)CCC2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1,train,5,0,1,402262
pos,POS-C017668,COc1ccc(C(CNC(=O)COc2ccc(C)cc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,385093
pos,POS-C017669,COc1ccc(C(CNC(=O)COc2ccc(Cl)cc2)N2CCN(C)CC2)cc1,train,8,0,1,342806
pos,POS-C017670,COc1ccc(C(CNC(=O)COc2ccc(F)cc2)c2c[nH]c3ccccc23)cc1,train,4,0,1,374980
pos,POS-C017671,COc1ccc(C(CNC(=O)COc2cccc(C)c2)c2c[nH]c3ccccc23)cc1,train,5,0,1,385098
pos,POS-C017672,COc1ccc(C(CNC(=O)COc2ccccc2C)c2c[nH]c3ccccc23)cc1,train,5,0,1,385113
pos,POS-C017673,COc1ccc(C(CNC(=O)COc2ccccc2OC)c2c[nH]c3ccccc23)cc1,train,5,0,1,385193
pos,POS-C017674,COc1ccc(C(CNC(=O)N2CCOC(C)(C)C2)N2CCCC2)cc1,train,8,0,1,301630
pos,POS-C017675,COc1ccc(C(CNC(=O)Nc2cccc(C)c2)N2CCN(C)CC2)cc1,train,8,0,1,345091
pos,POS-C017676,COc1ccc(C(CNC(=O)c2cc3ccccc3oc2=O)c2c[nH]c3ccccc23)cc1,train,5,0,1,390853
pos,POS-C017677,COc1ccc(C(CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCC(C)CC2)cc1,train,8,0,1,380765
pos,POS-C017678,COc1ccc(C(CNC(=O)c2cccc(OC)c2)c2c[nH]c3ccccc23)cc1,train,5,0,1,375627
pos,POS-C017680,COc1ccc(C(CNC(=O)c2ccccc2F)c2c[nH]c3ccccc23)cc1,train,4,0,1,362897
pos,POS-C017681,COc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1,train,8,0,1,375619
pos,POS-C017683,COc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1,train,2,0,1,331575
pos,POS-C017684,COc1ccc(C(CNS(=O)(=O)c2cccs2)N2CCN(C)CC2)cc1,train,8,0,1,233350
pos,POS-C017686,COc1ccc(C(F)(F)C(=O)Nc2ccc3c(c2)N(S(N)(=O)=O)CC3)cc1,train,5,0,1,166442
pos,POS-C017688,COc1ccc(C(F)(F)F)cc1NC(=O)Nc1ccccc1F,train,4,0,1,83667
pos,POS-C017690,COc1ccc(C(F)(F)F)cc1NC(=O)c1cncc(C)n1,train,5,0,1,57612
pos,POS-C017691,COc1ccc(C(F)(F)F)cc1NC(=O)c1nc(C)cc(C)n1,train,13,0,1,87483
pos,POS-C017692,COc1ccc(C(N)=O)cc1NC(=O)C(CC(C)C)n1cccc1,train,8,0,1,228396
pos,POS-C017693,COc1ccc(C(N)=O)cc1OC,train,5,0,1,440638
pos,POS-C017694,COc1ccc(C(N)=O)cn1,train,5,0,1,433854
pos,POS-C017695,COc1ccc(C(NC(=O)C2CCCCCC2)c2nccn2C)cc1,train,6,0,1,297853
pos,POS-C017696,COc1ccc(C(NC(=O)CC2=CCCCC2)C(=O)O)cc1Cl,train,5,0,1,178780
pos,POS-C017698,COc1ccc(C(NC(=O)NCCc2c[nH]c3ccc(F)cc23)C(C)C)cc1OC,train,8,0,1,357557
pos,POS-C017699,COc1ccc(C(NC(=O)NCc2nc(-c3ccco3)n[nH]2)c2ccc(C)cc2)cc1,train,8,0,1,352744
pos,POS-C017701,COc1ccc(C(NC(=O)c2cc(C(=O)O)ccn2)C2CC2)cc1,train,8,0,1,210757
pos,POS-C017702,COc1ccc(C(NC(=O)c2cc(C)ncn2)C(=O)O)cc1,train,5,0,1,90845
pos,POS-C017707,COc1ccc(C(O)CN2CCN(c3ccccn3)CC2)cc1,train,8,0,1,227718
pos,POS-C017708,COc1ccc(C(O)CNC(=O)/C=C/c2ccccc2)cc1,train,5,0,1,215469
pos,POS-C017710,COc1ccc(C)c2c1N(C(=O)c1cnccn1)CCC2,train,8,0,1,130834
pos,POS-C017713,COc1ccc(C)c2sc(N(CCN(C)C)C(=O)c3cnn(-c4ccccc4)c3C)nc12,train,8,0,1,368285
pos,POS-C017715,COc1ccc(C)c2sc(N3CC(n4nccn4)C3)nc12,train,8,0,1,64635
pos,POS-C017716,COc1ccc(C)c2sc(N3CCN(C(=O)C4CCCN4S(C)(=O)=O)CC3)nc12,train,8,0,1,269386
pos,POS-C017717,COc1ccc(C)c2sc(NC(=O)c3ccn(C)n3)nc12,train,8,0,1,61947
pos,POS-C017719,COc1ccc(C)cc1-n1cc(C(=O)O)ccc1=O,train,8,0,1,59940
pos,POS-C017720,COc1ccc(C)cc1-n1ccc(C(=O)N(C)CC(O)C2CC2)n1,train,5,0,1,228086
pos,POS-C017722,COc1ccc(C)cc1-n1cnc(C(=O)N2CCCC2(C)CO)c1,train,8,0,1,228065
pos,POS-C017723,COc1ccc(C)cc1-n1cnc(C(=O)O)c1,train,6,0,1,24333
pos,POS-C017724,COc1ccc(C)cc1C(=O)NC(c1ccccc1)c1cccc(S(C)(=O)=O)c1,train,5,0,1,353007
pos,POS-C017725,COc1ccc(C)cc1C(=O)NCc1cc(C(=O)O)c(C)o1,train,5,0,1,132862
pos,POS-C017728,COc1ccc(C)cc1CN(C)C(=O)NCC1(c2ccccn2)CCC1,train,8,0,1,322826
pos,POS-C017729,COc1ccc(C)cc1Cn1nnc(C(C)(C)S(C)(=O)=O)n1,train,5,0,1,75922
pos,POS-C017730,COc1ccc(C)cc1N1CC(C(=O)NCc2cccc(C)n2)CC1=O,train,8,0,1,289697
pos,POS-C017735,COc1ccc(C)cc1NC(=O)CC1CCCCN1S(=O)(=O)c1ccc(Cl)cc1,train,5,0,1,319435
pos,POS-C017736,COc1ccc(C)cc1NC(=O)CCc1cccc2[nH]ccc12,train,8,0,1,252356
pos,POS-C017737,COc1ccc(C)cc1NC(=O)CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O,train,8,0,1,350093
pos,POS-C017738,COc1ccc(C)cc1NC(=O)COC(=O)c1sccc1C,train,5,0,1,132829
pos,POS-C017739,COc1ccc(C)cc1NC(=O)CSc1nc(=O)n(CCCN2CCOCC2)c2c1CCCC2,train,8,0,1,381781
pos,POS-C017740,COc1ccc(C)cc1NC(=O)Cn1nc(C(=O)N2CCOCC2)cc1-c1cccs1,train,5,0,1,338298
pos,POS-C017741,COc1ccc(C)cc1NC(=O)N1CCC(c2cc(N)on2)CC1,train,5,0,1,188572
pos,POS-C017742,COc1ccc(C)cc1NC(=O)N1CCN(c2ccc(Nc3ccccn3)nn2)CC1,train,8,0,1,340245
pos,POS-C017743,COc1ccc(C)cc1NC(=O)N1C[C@H]2CC(NC(=O)c3cccs3)[C@@H]1C2,train,8,0,1,289838
pos,POS-C017744,COc1ccc(C)cc1NC(=O)NCCOc1ccc(F)cc1,train,8,0,1,174771
pos,POS-C017746,COc1ccc(C)cc1NC(=O)c1cc(N2CCOCC2)ccn1,train,8,0,1,221035
pos,POS-C017747,COc1ccc(C)cc1NC(=O)c1ccc(C(=O)Nc2cc(C)ccc2OC)nc1,train,5,0,1,352372
pos,POS-C017748,COc1ccc(C)cc1NC(=O)c1nnn(Cc2ccccc2)c1-n1cccc1,train,5,0,1,333030
pos,POS-C017749,COc1ccc(C)cc1NS(=O)(=O)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,train,5,0,1,329222
pos,POS-C017751,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NC1CC1,train,5,0,1,75567
pos,POS-C017752,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)NCc1ccncc1,train,8,0,1,184004
pos,POS-C017753,COc1ccc(C)cc1S(=O)(=O)N1CC(O)(C2CC2)C1,train,5,0,1,74786
pos,POS-C017754,COc1ccc(C)cc1S(=O)(=O)N1CCC(c2ncon2)C1,train,8,0,1,69445
pos,POS-C017755,COc1ccc(C)cc1S(=O)(=O)N1CCC(n2ccnn2)C1,train,8,0,1,72464
pos,POS-C017756,COc1ccc(C)cc1S(=O)(=O)N1CCN(CCC(=O)O)CC1,train,8,0,1,514775
pos,POS-C017757,COc1ccc(C)cc1S(=O)(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1,train,5,0,1,289872
pos,POS-C017758,COc1ccc(C)cc1S(=O)(=O)N1CCc2nc[nH]c(=O)c2C1,train,8,0,1,458389
pos,POS-C017759,COc1ccc(C)cc1S(=O)(=O)Nc1ccc(NC(C)=O)cc1,train,5,0,1,135098
pos,POS-C017760,COc1ccc(C)cc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2,train,8,0,1,334356
pos,POS-C017761,COc1ccc(C)cc1S(=O)(=O)n1ccc(C)n1,train,8,0,1,26704
pos,POS-C017762,COc1ccc(C)nc1Cn1c(Cc2ccc(F)cc2)noc1=O,train,8,0,1,164167
pos,POS-C017764,COc1ccc(C2(C(=O)N(C)Cc3cccnc3OC)CC2)cc1,train,5,0,1,259133
pos,POS-C017767,COc1ccc(C2(C(=O)N3CCCC(c4noc(-c5cccc(OC)c5)n4)C3)CC2)cc1,train,5,0,1,378233
pos,POS-C017768,COc1ccc(C2(C(=O)N3CCCCC3)CCOCC2)cc1,train,8,0,1,476972
pos,POS-C017769,COc1ccc(C2(C(=O)N3C[C@H]4CCS(=O)(=O)[C@H]4C3)CCC2)cc1,train,8,0,1,475958
pos,POS-C017770,COc1ccc(C2(C(=O)N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)CCOCC2)cc1,train,5,0,1,344382
pos,POS-C017771,COc1ccc(C2(C(=O)Nc3cc(-c4ccco4)no3)CC2)cc1,train,8,0,1,204492
pos,POS-C017773,COc1ccc(C2(CCNCc3ccc(OC)c(OC)c3)CCOC(C)(C)C2)cc1,train,8,0,1,382226
pos,POS-C017774,COc1ccc(C2(CNC(=O)CCC(=O)O)CCOCC2)cc1,train,5,0,1,470793
pos,POS-C017776,COc1ccc(C2(CNC(=O)N[C@@H](Cc3ccccc3)C(=O)O)CCOCC2)cc1,train,5,0,1,357727
pos,POS-C017777,COc1ccc(C2(CNC(=O)[C@](C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)nc1,train,8,0,1,410701
pos,POS-C017778,COc1ccc(C2(CNC(=O)c3ccc(C)cc3)CCCC2)cc1,train,8,0,1,543012
pos,POS-C017779,COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1,train,5,0,1,377277
pos,POS-C017780,COc1ccc(C2(CNC(=O)c3ccco3)CCOCC2)cc1,train,5,0,1,223011
pos,POS-C017781,COc1ccc(C2(CNC(C)c3nnnn3C)CCCCC2)cc1,train,8,0,1,236286
pos,POS-C017785,COc1ccc(C2(O)CCC(N3CC[C@@H](NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1,train,5,0,1,387810
pos,POS-C017786,COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1,train,13,0,2,466101
pos,POS-C017787,COc1ccc(C2(c3nc(-c4cccc(-c5ccnn5C)c4)no3)CC2)cc1,train,8,0,1,331904
pos,POS-C017788,COc1ccc(C23C=C4C5CC6(O)CC7N(CCC57c5ccc(OC)c(OC)c5)C4(CC2NCC3)O6)cc1OC,train,8,0,1,410766
pos,POS-C017790,COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1,train,5,0,1,479722
pos,POS-C017791,COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1,train,5,0,1,528187
pos,POS-C017792,COc1ccc(C2=CSC3=NCCN23)cc1Br,train,5,0,1,22133
pos,POS-C017793,COc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C3C=CC(C)=CN32)cc1,train,8,0,1,157897
pos,POS-C017795,COc1ccc(C2=NN(C(=O)C3CC3C(=O)O)C(c3ccco3)C2)cc1,train,8,0,1,246708
pos,POS-C017797,COc1ccc(C2=NN(C(=O)c3ccccc3F)C(c3ccc4nccnc4c3)C2)cc1,train,8,0,1,373440
pos,POS-C017801,COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1,train,8,0,1,498009
pos,POS-C017802,COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1,train,8,0,1,498017
pos,POS-C017804,COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC,train,8,0,1,553401
pos,POS-C017805,COc1ccc(C2C(C(=O)NCc3ccncc3)OCC(=O)N2C2CC2)cc1,train,8,0,1,315876
pos,POS-C017807,COc1ccc(C2C(C(=O)Nc3ccc(Cl)cc3)=C(C)Nc3nnnn32)c(OC)c1,train,5,0,1,279328
pos,POS-C017808,COc1ccc(C2C(C(=O)Nc3cccc(C(=O)NC(N)=O)c3)CCC(=O)N2C)cc1,train,5,0,1,338353
pos,POS-C017809,COc1ccc(C2C(C(=O)Nc3nc4ccccc4s3)=C(C)NC3=C2C(=O)CCC3)c(OC)c1,train,8,0,1,384626
pos,POS-C017810,COc1ccc(C2C(C(=O)O)CC(=O)N2C)cc1,train,8,0,1,44607
pos,POS-C017811,COc1ccc(C2C(C(=O)O)CCC(=O)N2C)cc1,train,8,0,1,70343
pos,POS-C017813,COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(CCCO)nn32)cc1,train,5,0,1,525782
pos,POS-C017814,COc1ccc(C2C(CNC(C)=O)CCCN2C)cc1,train,8,0,1,520974
pos,POS-C017815,COc1ccc(C2C3=C(CCCC3=O)Nc3c(C(=O)Nc4ccc(F)cc4)cnn32)cc1,train,8,0,1,362944
pos,POS-C017816,COc1ccc(C2CC(=O)C=C(NC3CCCCCC3)C2)cc1,train,8,0,1,298453
pos,POS-C017817,COc1ccc(C2CC(=O)C=C(Nc3ccc(Cl)cc3)C2)cc1,train,8,0,1,245052
pos,POS-C017818,COc1ccc(C2CC(=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC,train,5,0,1,296062
pos,POS-C017820,COc1ccc(C2CC(=O)Nc3ccc4ccccc4c32)c(OC)c1,train,5,0,1,307642
pos,POS-C017822,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,13,0,1,399951
pos,POS-C017823,COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1,train,8,0,1,473404
pos,POS-C017824,COc1ccc(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)cc1,train,5,0,1,314738
pos,POS-C017825,COc1ccc(C2CC(=O)c3cnc(NC(C)=O)nc3C2)cc1,train,8,0,1,167754
pos,POS-C017826,COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)N(C)Cc4cnn(C)c4C)c3N2)cc1OC,train,8,0,1,356672
pos,POS-C017829,COc1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)C2CCCCC2)cc1,train,8,0,1,369406
pos,POS-C017832,COc1ccc(C2CC(c3ccsc3)=NN2C(C)=O)cc1O,train,10,0,2,127234
pos,POS-C017833,COc1ccc(C2CCCCN(C(=O)C3CCOC3)C2)cc1,train,5,0,1,477017
pos,POS-C017835,COc1ccc(C2CCCCN(C(=O)Cc3ccsc3)C2)cc1,train,8,0,1,263355
pos,POS-C017838,COc1ccc(C2CCCN2C(=O)CCc2nc(=O)c3ccccc3[nH]2)cc1OC,train,8,0,1,354943
pos,POS-C017839,COc1ccc(C2CCCN2C(=O)Cc2c(C)n[nH]c2C)cc1,train,8,0,1,227319
pos,POS-C017840,COc1ccc(C2CCCN2C(=O)Cn2c(=O)[nH]c3ccccc3c2=O)cc1,train,5,0,1,311291
pos,POS-C017841,COc1ccc(C2CCCN2C(=O)NCC2CCOCC2)cc1,train,8,0,1,477082
pos,POS-C017842,COc1ccc(C2CCCN2C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)cc1OC,train,8,0,1,494074
pos,POS-C017843,COc1ccc(C2CCCN2C(=O)Nc2ccnc(C)n2)cc1,train,8,0,1,180963
pos,POS-C017845,COc1ccc(C2CCCN2C(=O)c2cc(=O)c(OCc3ccccc3)co2)c(OC)c1,train,5,0,1,376935
pos,POS-C017846,COc1ccc(C2CCCN2C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3s2)cc1,train,5,0,1,482842
pos,POS-C017847,COc1ccc(C2CCCN2C(=O)c2cnc3n2CCCC3)c(OC)c1,train,7,0,1,484354
pos,POS-C017849,COc1ccc(C2CCCN2Cc2n[nH]c3c2COCC3)c(OC)c1,train,8,0,1,267046
pos,POS-C017850,COc1ccc(C2CCCN2Cc2nc(C(=O)O)cs2)c(OC)c1,train,8,0,1,180411
pos,POS-C017852,COc1ccc(C2CCCN2c2nc(C)cc(C)n2)c(OC)c1,train,7,0,1,227466
pos,POS-C017853,COc1ccc(C2CCN(C(=O)CCc3c(C)noc3C)C2)cc1,train,8,0,1,264048
pos,POS-C017854,COc1ccc(C2CCN(C(=O)CCc3nc(-c4ncccn4)no3)C2)cc1,train,8,0,1,539040
pos,POS-C017856,COc1ccc(C2CCN(C(=O)Cc3cccs3)C2)cc1,train,8,0,1,177935
pos,POS-C017857,COc1ccc(C2CCN(C(=O)NC3CCN(C4CC4)CC3)C2)cc1,train,8,0,1,300064
pos,POS-C017858,COc1ccc(C2CCN(C(=O)NCc3ccc(F)cc3)C2)cc1,train,8,0,1,255271
pos,POS-C017859,COc1ccc(C2CCN(C(=O)Nc3ccc(C(N)=O)cc3)C2)cc1,train,8,0,1,256311
pos,POS-C017861,COc1ccc(C2CCN(C(=O)c3ccccc3OC)C2)cc1,train,8,0,1,534568
pos,POS-C017862,COc1ccc(C2CCN(C(=O)c3cn[nH]n3)C2)cc1,train,5,0,1,510081
pos,POS-C017863,COc1ccc(C2CN(c3nc4ccc(F)cc4o3)CCO2)cc1,train,16,0,1,206344
pos,POS-C017865,COc1ccc(C2COc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C2)c(O)c1OC,train,6,0,1,358127
pos,POS-C017869,COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C,train,8,0,1,554144
pos,POS-C017870,COc1ccc(C2Nc3ccccc3NC3=C2C(=O)NC3)cc1,train,8,0,1,206989
pos,POS-C017871,COc1ccc(C2Nn3c(nnc3-c3cc4ccccc4o3)S2)cc1,train,8,0,1,200701
pos,POS-C017872,COc1ccc(C2OC(c3ccc(OC)c(OC)c3)C(C)C2C)cc1OC,train,5,0,1,343855
pos,POS-C017873,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)cc1,train,5,0,1,408262
pos,POS-C017874,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,train,5,0,1,554342
pos,POS-C017878,COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CCSC)C(=O)O)cc1,train,8,0,1,370232
pos,POS-C017881,COc1ccc(C=Nc2ccccc2C(N)=O)c2ccccc12,train,5,0,1,241555
pos,POS-C017882,COc1ccc(CC(=O)N(CCc2cccs2)Cc2ccco2)cc1OC,train,5,0,1,316663
pos,POS-C017883,COc1ccc(CC(=O)N(c2ccccc2)c2ccccc2)cc1,train,8,0,1,307618
pos,POS-C017884,COc1ccc(CC(=O)N/N=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1OC,train,8,0,1,310293
pos,POS-C017886,COc1ccc(CC(=O)N2CC(=O)Nc3ccccc32)cc1OC,train,5,0,1,211021
pos,POS-C017888,COc1ccc(CC(=O)N2CC3CN(c4nccc(C)n4)CC3C2)cc1OC,train,8,0,1,322057
pos,POS-C017889,COc1ccc(CC(=O)N2CCC(CSCc3ccco3)CC2)cc1OC,train,5,0,1,323774
pos,POS-C017890,COc1ccc(CC(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1,train,8,0,1,259117
pos,POS-C017891,COc1ccc(CC(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1OC,train,5,0,1,263547
pos,POS-C017892,COc1ccc(CC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1C,train,8,0,1,337206
pos,POS-C017893,COc1ccc(CC(=O)N2CCCC(Oc3ccncc3)C2)cc1C,train,5,0,1,483944
pos,POS-C017894,COc1ccc(CC(=O)N2CCCC(c3cnn(C)c3)C2)cc1,train,5,0,1,227734
pos,POS-C017895,COc1ccc(CC(=O)N2CCCC2c2c(C)n[nH]c2C)cc1F,train,8,0,1,223839
pos,POS-C017896,COc1ccc(CC(=O)N2CCCN(C3CCN(CC4CC4)C3=O)CC2)cc1Cl,train,8,0,1,344908
pos,POS-C017898,COc1ccc(CC(=O)N2CCN(CC(O)C3CC3)CC2)cc1,train,8,0,1,477158
pos,POS-C017901,COc1ccc(CC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1OC,train,8,0,1,539586
pos,POS-C017903,COc1ccc(CC(=O)N2CCn3c(C)nnc3C2)cc1Cl,train,8,0,1,95391
pos,POS-C017904,COc1ccc(CC(=O)NC(/N=C(\NC#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC,train,8,0,1,387360
pos,POS-C017906,COc1ccc(CC(=O)NC(c2ccccc2)C2CCCC2)cc1,train,9,0,1,543020
pos,POS-C017908,COc1ccc(CC(=O)NCC(c2cccs2)N2CCc3ccccc32)cc1,train,8,0,1,353421
pos,POS-C017910,COc1ccc(CC(=O)NCC2(O)CCOCC2)cc1OC,train,5,0,1,152129
pos,POS-C017911,COc1ccc(CC(=O)NCC2Cc3ccccc3CO2)cc1,train,8,0,1,534536
pos,POS-C017912,COc1ccc(CC(=O)NCCCCc2ccccc2)cc1OC,train,8,0,1,295992
pos,POS-C017913,COc1ccc(CC(=O)NCCCN2CCOCC2)cc1OC,train,8,0,1,195649
pos,POS-C017914,COc1ccc(CC(=O)NCCCS(=O)(=O)N2CCN(c3ccccn3)CC2)cc1,train,8,0,1,488666
pos,POS-C017915,COc1ccc(CC(=O)NCCCn2ccnc2)cc1OC,train,8,0,1,145645
pos,POS-C017916,COc1ccc(CC(=O)NCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1OC,train,8,0,1,344533
pos,POS-C017917,COc1ccc(CC(=O)NCCn2ccc3ccccc32)cc1,train,8,0,1,252325
pos,POS-C017918,COc1ccc(CC(=O)NCCn2nc(C)c(-c3ccsc3)c2C)cc1OC,train,8,0,1,320048
pos,POS-C017919,COc1ccc(CC(=O)NCc2cc(-c3cccs3)on2)cc1,train,5,0,1,466713
pos,POS-C017920,COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1,train,13,0,2,519394
pos,POS-C017922,COc1ccc(CC(=O)NNC(=O)CCc2ccccc2)cc1,train,5,0,1,217462
pos,POS-C017924,COc1ccc(CC(=O)NNC(=S)Nc2ccccc2)cc1Br,train,5,0,1,516548
pos,POS-C017926,COc1ccc(CC(=O)N[C@@H](CO)C(=O)O)cc1,train,5,0,1,28676
pos,POS-C017927,COc1ccc(CC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2C)cc1OC,train,8,0,1,292804
pos,POS-C017929,COc1ccc(CC(=O)Nc2ccc(-c3nc(Cn4nc(C)cc4C)c(C)o3)cc2)cc1,train,6,0,1,377414
pos,POS-C017930,COc1ccc(CC(=O)Nc2ccc(/C(C)=N/NC(=O)Cc3ccc(Br)cc3)cc2)cc1,train,5,0,1,494853
pos,POS-C017931,COc1ccc(CC(=O)Nc2ccc3c(c2)CCC3)cc1OC,train,5,0,1,534624
pos,POS-C017932,COc1ccc(CC(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)cc1OC,train,8,0,1,365574
pos,POS-C017933,COc1ccc(CC(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CC3)cc1OC,train,8,0,1,351100
pos,POS-C017934,COc1ccc(CC(=O)Nc2cccc(C(=O)NCc3ccco3)c2)cc1,train,8,0,1,308797
pos,POS-C017937,COc1ccc(CC(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1OC,train,5,0,1,308703
pos,POS-C017940,COc1ccc(CC(=O)OCC(=O)c2ccc(OC)cc2)cc1,train,5,0,1,473379
pos,POS-C017941,COc1ccc(CC(=O)OCc2cc(-c3cc4ccccc4o3)on2)cc1OC,train,5,0,1,330953
pos,POS-C017943,COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1,train,16,0,1,488306
pos,POS-C017944,COc1ccc(CC(C)(O)CNC(=O)c2cccc(C#N)c2)cc1,train,5,0,1,252729
pos,POS-C017948,COc1ccc(CC(C)C(=O)Nc2cc(C3CC3)[nH]n2)cc1,train,8,0,1,183050
pos,POS-C017949,COc1ccc(CC(C)C(=O)Nc2cn(C)nn2)cc1,train,8,0,1,72043
pos,POS-C017950,COc1ccc(CC(C)C(C)Cc2ccc(OC)c(OC)c2)cc1OC,train,5,0,1,345537
pos,POS-C017951,COc1ccc(CC(C)CNC(=O)N2CCn3cnnc3C2)cc1OC,train,8,0,1,234031
pos,POS-C017953,COc1ccc(CC(NC(C)=O)C(=O)O)cc1,train,5,0,1,450346
pos,POS-C017955,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,8,0,1,423539
pos,POS-C017956,COc1ccc(CC2CCCN(C(=O)C3CCNC(=O)C3)C2)cc1,train,8,0,1,268419
pos,POS-C017957,COc1ccc(CC2CCN(C(=O)C(O)c3cccnc3)CC2)cc1,train,8,0,1,483810
pos,POS-C017958,COc1ccc(CC2CCN(C(=O)NCCNC(=O)C(C)C)CC2)cc1,train,8,0,1,301662
pos,POS-C017959,COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1OC,train,8,0,1,296046
pos,POS-C017960,COc1ccc(CC2S/C(=N\N=C\c3ccco3)N(c3ccccc3)C2=O)cc1,train,8,0,1,330514
pos,POS-C017961,COc1ccc(CCC(=O)N(C)C2CCNCC2)cc1,train,8,0,1,520953
pos,POS-C017964,COc1ccc(CCC(=O)N/N=C/c2c[nH]c3ccccc23)cc1,train,8,0,1,249309
pos,POS-C017965,COc1ccc(CCC(=O)N2CC(N3CC4CCCC4C3)C2)c(OC)c1,train,5,0,1,325750
pos,POS-C017968,COc1ccc(CCC(=O)N2CCCC(c3n[nH]c(C)n3)C2)cc1,train,8,0,1,476626
pos,POS-C017969,COc1ccc(CCC(=O)N2CCCC3(C2)OC(=O)c2ccccc23)c(OC)c1,train,8,0,1,492538
pos,POS-C017971,COc1ccc(CCC(=O)N2CCN(c3ccnc(C(F)(F)F)c3)C(=O)C2)cc1,train,8,0,1,281766
pos,POS-C017972,COc1ccc(CCC(=O)N2CCN(c3cnn4c(C5CC5)nnc4c3)CC2)cc1,train,6,0,1,341381
pos,POS-C017973,COc1ccc(CCC(=O)N2CCN(c3ncnc4c3nnn4C)CC2)cc1,train,8,0,1,263209
pos,POS-C017976,COc1ccc(CCC(=O)NCC(OC)c2cccc(OC)c2)cc1,train,8,0,1,296087
pos,POS-C017977,COc1ccc(CCC(=O)NCCC(CCO)c2cccs2)cc1,train,8,0,1,480740
pos,POS-C017978,COc1ccc(CCC(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3)CC2)cc1,train,5,0,1,359652
pos,POS-C017979,COc1ccc(CCC(=O)NCCn2nc(-c3ccccc3)ccc2=O)cc1,train,8,0,1,336180
pos,POS-C017980,COc1ccc(CCC(=O)NCCn2nc(C)c(-c3cccs3)c2C)cc1,train,8,0,1,319958
pos,POS-C017981,COc1ccc(CCC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4F)cnc32)cc1,train,8,0,1,548860
pos,POS-C017982,COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1,train,5,0,1,467749
pos,POS-C017983,COc1ccc(CCC(=O)NCc2cccnc2OC)cc1,train,8,0,1,180001
pos,POS-C017984,COc1ccc(CCC(=O)Nc2c3c(nn2-c2ccc(Cl)cc2)CSC3)cc1,train,5,0,1,307806
pos,POS-C017985,COc1ccc(CCC(=O)Nc2cc(N3CCCS3(=O)=O)ccc2OC)cc1,train,8,0,1,292812
pos,POS-C017986,COc1ccc(CCC(=O)Nc2cc(OC)ccc2OC)cc1,train,5,0,1,222937
pos,POS-C017987,COc1ccc(CCC(=O)Nc2cc3c(cc2C)N(C)S(=O)(=O)N3C)cc1,train,5,0,1,262491
pos,POS-C017988,COc1ccc(CCC(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,train,8,0,1,292653
pos,POS-C017989,COc1ccc(CCC(=O)Nc2ccc(OC)c(N3CCCCC3=O)c2)cc1,train,8,0,1,545834
pos,POS-C017990,COc1ccc(CCC(=O)Nc2ccc3c(c2)CN(C(=O)c2cccs2)CC3)cc1,train,8,0,1,365427
pos,POS-C017992,COc1ccc(CCC(=O)Nc2ccc3ncnc(N4CCCCC4)c3c2)cc1,train,6,0,1,356039
pos,POS-C017993,COc1ccc(CCC(=O)Nc2cccc3ccc(C)nc23)cc1,train,8,0,1,282360
pos,POS-C017994,COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1,train,5,0,1,547814
pos,POS-C017995,COc1ccc(CCC(=O)Nc2nc3ccc(C)cc3s2)cc1,train,5,0,1,210047
pos,POS-C017997,COc1ccc(CCCC(=O)Nc2cc(C)ccc2C)cc1C,train,8,0,1,295880
pos,POS-C017998,COc1ccc(CCCC(=O)Nc2ccc3ccccc3c2)cc1,train,8,0,1,541990
pos,POS-C017999,COc1ccc(CCCC(=O)Nc2cccc(F)c2C)c(C)c1,train,10,0,2,258610
pos,POS-C018001,COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1,train,5,0,1,280768
pos,POS-C018002,COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,train,8,0,1,553263
pos,POS-C018004,COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC,train,11,0,1,551721
pos,POS-C018005,COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC,train,8,0,1,554202
pos,POS-C018006,COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)n(C)c4ccccc34)cc2)cc1OC,train,8,0,1,411011
pos,POS-C018008,COc1ccc(CCN(C)CCC[C@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,train,13,0,1,396263
pos,POS-C018013,COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,train,13,0,1,399001
pos,POS-C018014,COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC,train,8,0,1,548120
pos,POS-C018017,COc1ccc(CCNC(=O)/C=C/c2ccc(O)c(O)c2)cc1,train,8,0,1,215738
pos,POS-C018018,COc1ccc(CCNC(=O)C(=O)NC2CC3(COC(C)C3)C2)cc1OC,train,5,0,1,299022
pos,POS-C018019,COc1ccc(CCNC(=O)C2CCN(CC(=O)Nc3ccc(C)cc3)CC2)cc1,train,8,0,1,371067
pos,POS-C018020,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1OC,train,7,0,1,494448
pos,POS-C018022,COc1ccc(CCNC(=O)C2CCN(c3ccc(-c4ccccc4)nn3)CC2)cc1OC,train,5,0,1,496027
pos,POS-C018024,COc1ccc(CCNC(=O)CN2CCN(c3ncnc4c3nnn4C)CC2)cc1OC,train,8,0,1,324687
pos,POS-C018025,COc1ccc(CCNC(=O)CN2c3cc(F)ccc3N(C)S2(=O)=O)cc1OC,train,8,0,1,258526
pos,POS-C018026,COc1ccc(CCNC(=O)COc2cccc3c2OC(C)(C)C3)cc1OC,train,8,0,1,342760
pos,POS-C018027,COc1ccc(CCNC(=O)COc2coc(CN3c4ccccc4CC3C)cc2=O)cc1OC,train,8,0,1,393213
pos,POS-C018029,COc1ccc(CCNC(=O)Cc2sc(C)nc2C)cc1,train,8,0,1,142392
pos,POS-C018030,COc1ccc(CCNC(=O)Cn2c(-c3nnc(C)o3)cc3ccccc32)cc1OC,train,8,0,1,353872
pos,POS-C018031,COc1ccc(CCNC(=O)Cn2c(-n3nc(C)cc3C)nc3c(c2=O)CCC3)cc1OC,train,8,0,1,369719
pos,POS-C018032,COc1ccc(CCNC(=O)Cn2cncc(C)c2=O)cc1,train,8,0,1,138630
pos,POS-C018033,COc1ccc(CCNC(=O)Cn2nc(C)ccc2=O)cc1,train,5,0,1,138654
pos,POS-C018034,COc1ccc(CCNC(=O)Cn2nnc3ccccc3c2=O)cc1OC,train,5,0,1,254235
pos,POS-C018036,COc1ccc(CCNC(=O)N2CCC(Oc3nccnc3OC)C2)cc1,train,5,0,1,265669
pos,POS-C018037,COc1ccc(CCNC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)cc1,train,8,0,1,545594
pos,POS-C018038,COc1ccc(CCNC(=O)N2CCN(C3CC3)C(=O)C2)cc1F,train,5,0,1,186283
pos,POS-C018039,COc1ccc(CCNC(=O)N2CCN(Cc3nnnn3-c3cccc(F)c3)CC2)cc1,train,8,0,1,340714
pos,POS-C018043,COc1ccc(CCNC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,train,5,0,1,479611
pos,POS-C018044,COc1ccc(CCNC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,train,8,0,1,317256
pos,POS-C018045,COc1ccc(CCNC(=O)NCC2CCN(Cc3ccsc3)CC2)cc1,train,5,0,1,325123
pos,POS-C018046,COc1ccc(CCNC(=O)OCc2ccccc2)cc1OC,train,5,0,1,222960
pos,POS-C018047,COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)N2Cc3ccccc3C2=O)cc1OC,train,7,0,1,392322
pos,POS-C018048,COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1,train,5,0,1,257233
pos,POS-C018049,COc1ccc(CCNC(=O)[C@H](Cc2ccccc2)n2cnnn2)cc1OC,train,5,0,1,290674
pos,POS-C018050,COc1ccc(CCNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,train,5,0,1,547542
pos,POS-C018051,COc1ccc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)cc1,train,5,0,1,177549
pos,POS-C018052,COc1ccc(CCNC(=O)c2cc(-c3ccccc3)n(C3CCS(=O)(=O)C3)n2)cc1,train,5,0,1,547261
pos,POS-C018054,COc1ccc(CCNC(=O)c2cc3nc(C)ccc3o2)cc1,train,8,0,1,210141
pos,POS-C018056,COc1ccc(CCNC(=O)c2cncc(C)n2)cc1OC,train,5,0,1,138604
pos,POS-C018057,COc1ccc(CCNC(=O)c2nc3ncccn3n2)cc1OC,train,5,0,1,132016
pos,POS-C018059,COc1ccc(CCNC(=S)Nc2c(Cl)cncc2Cl)cc1OC,train,5,0,1,129360
pos,POS-C018060,COc1ccc(CCNC(=S)Nc2cccc(Cl)c2)cc1,train,5,0,1,129718
pos,POS-C018061,COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC,train,16,0,1,298509
pos,POS-C018062,COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,train,8,0,1,389289
pos,POS-C018063,COc1ccc(CCNCc2c(OC)ccc3ccccc23)cc1,train,8,0,1,316423
pos,POS-C018064,COc1ccc(CCNCc2ccc(OCc3ccc(Cl)nc3)c(OC)c2)cc1OC,train,8,0,1,367847
pos,POS-C018065,COc1ccc(CCNCc2ccc3c(c2)OCCO3)cc1OC,train,5,0,1,263457
pos,POS-C018066,COc1ccc(CCNCc2cnc(SC)nc2)cc1OC,train,5,0,1,520115
pos,POS-C018069,COc1ccc(CCNc2cnc3ccccc3n2)cc1OC,train,8,0,1,473914
pos,POS-C018070,COc1ccc(CCNc2nc(C)nc3c2CCC3)cc1OC,train,7,0,1,227744
pos,POS-C018071,COc1ccc(CCNc2nc3c(S(C)(=O)=O)cccc3s2)cc1,train,8,0,1,171567
pos,POS-C018072,COc1ccc(CCNc2ncc3c(=O)n(-c4cccc(F)c4)c(=O)[nH]c3n2)cc1OC,train,5,0,1,331291
pos,POS-C018073,COc1ccc(CCNc2nccc(C(F)(F)F)n2)cc1OC,train,8,0,1,92566
pos,POS-C018075,COc1ccc(CCNc2ncnc3sccc23)cc1OC,train,8,0,1,517443
pos,POS-C018076,COc1ccc(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)cc1OC,train,16,0,1,540998
pos,POS-C018077,COc1ccc(CCS(=O)(=O)NCC(c2ccsc2)n2nc(C)cc2C)cc1,train,8,0,1,295161
pos,POS-C018078,COc1ccc(CCS(=O)(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)cc1,train,8,0,1,343204
pos,POS-C018080,COc1ccc(CCS(=O)(=O)NCCc2ccc(-c3ccnn3C)cc2)cc1,train,5,0,1,320018
pos,POS-C018081,COc1ccc(CCS(=O)(=O)Nc2ccc3c(c2)N(C(=O)c2ccccc2)CCC3)cc1,train,8,0,1,377256
pos,POS-C018082,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,8,0,1,420670
pos,POS-C018083,COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC,train,8,0,1,500024
pos,POS-C018084,COc1ccc(CCc2cc(=O)c3ccccc3n2C)cc1OC,train,8,0,1,285714
pos,POS-C018085,COc1ccc(CCc2cc(OC)c(O)c(OC)c2)cc1OC,train,8,0,1,226613
pos,POS-C018086,COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O,train,8,0,1,226597
pos,POS-C018088,COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2C[C@H](C)N2CCOCC2)cc1Cl,train,8,0,1,553083
pos,POS-C018089,COc1ccc(CCn2c(-c3cccs3)nc3c(c(=O)c4ccccc4n3C)c2=O)cc1,train,8,0,1,374124
pos,POS-C018090,COc1ccc(CCn2c(=O)[nH]c3cccnc3c2=O)cc1OC,train,5,0,1,168205
pos,POS-C018091,COc1ccc(CCn2c(=O)c3ncccc3n(CC(=O)Nc3ccc(F)cc3)c2=O)cc1OC,train,8,0,1,494824
pos,POS-C018092,COc1ccc(CCn2c(=O)c3ncccc3n(Cc3cccc(C(F)(F)F)c3)c2=O)cc1OC,train,8,0,1,374291
pos,POS-C018093,COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)cc1,train,5,0,1,349388
pos,POS-C018094,COc1ccc(CCn2c(C)nc(=O)c(-c3ccccc3)c2C)cc1OC,train,6,0,1,337628
pos,POS-C018095,COc1ccc(CCn2cc(-c3nc(C)no3)ccc2=O)cc1,train,5,0,1,167778
pos,POS-C018096,COc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c2ccccc2O)cc1,train,5,0,1,363869
pos,POS-C018098,COc1ccc(CN(C(=O)c2cc(S(=O)(=O)Nc3ccccc3F)c[nH]2)C2CC2)cc1,train,5,0,1,333794
pos,POS-C018099,COc1ccc(CN(C(=O)c2ccc(OCC(C)C)cc2)c2ccccn2)cc1OC,train,8,0,1,378749
pos,POS-C018100,COc1ccc(CN(C)C(=O)c2ccc(C(=O)O)s2)c(OC)c1,train,5,0,1,132980
pos,POS-C018101,COc1ccc(CN(C)C2CCN(C)CC2)cc1Br,train,8,0,1,111972
pos,POS-C018102,COc1ccc(CN(C)C2CN(c3nccnc3C#N)C2)cc1,train,5,0,1,177079
pos,POS-C018104,COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,train,16,0,1,470185
pos,POS-C018105,COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2cc3cn[nH]c3cc2F)c(OC)c1,train,5,0,1,305024
pos,POS-C018106,COc1ccc(CN(c2nccs2)S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(OC)c1,train,5,0,1,243836
pos,POS-C018107,COc1ccc(CN2C(=O)C(N)c3ccccc3-c3ccccc32)cc1,train,8,0,1,331511
pos,POS-C018109,COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1,train,14,0,1,402698
pos,POS-C018111,COc1ccc(CN2CC(Oc3ccncc3)C2)cc1OC,train,5,0,1,179996
pos,POS-C018113,COc1ccc(CN2CCC(NC(=O)c3c(C)cc(C)[nH]c3=O)CC2)cc1OC,train,8,0,1,344392
pos,POS-C018114,COc1ccc(CN2CCC(NC(=O)c3cnccn3)C2)cn1,train,5,0,1,140076
pos,POS-C018115,COc1ccc(CN2CCC(NS(=O)(=O)c3ccccc3)C2)cn1,train,8,0,1,183828
pos,POS-C018116,COc1ccc(CN2CCC(Oc3ncc(-c4cnn(C)c4)cn3)CC2)cc1F,train,8,0,1,317306
pos,POS-C018118,COc1ccc(CN2CCC(c3ccc4nc(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)[nH]c4c3)CC2)cn1,train,5,0,1,410556
pos,POS-C018120,COc1ccc(CN2CCN(C(=O)CCc3ccccc3)CC2)cn1,train,8,0,1,295008
pos,POS-C018121,COc1ccc(CN2CCN(C(=O)Cn3c(C)ccc3C)CC2)c(OC)c1OC,train,5,0,1,345776
pos,POS-C018122,COc1ccc(CN2CCN(C(=O)NC(C)(C)C)CC2)cn1,train,5,0,1,465192
pos,POS-C018126,COc1ccc(CN2CCN(Cc3ccco3)CC2)cc1OC,train,8,0,1,230857
pos,POS-C018128,COc1ccc(CN2CCN(S(=O)(=O)C3CC3)CC2)cn1,train,8,0,1,76959
pos,POS-C018129,COc1ccc(CN2CCN(c3ccccc3C)CC2)cc1C,train,8,0,1,484539
pos,POS-C018130,COc1ccc(CN2CCN(c3ncccn3)CC2)cc1F,train,8,0,1,137493
pos,POS-C018131,COc1ccc(CN2CCNC(=O)C2CC(=O)O)c(C)c1C,train,5,0,1,148680
pos,POS-C018133,COc1ccc(CN2CCOC(C(=O)N3CCCC3)C2)cc1F,train,8,0,1,189661
pos,POS-C018134,COc1ccc(CN2C[C@@H]3c4ccc(OC)cc4OC[C@]3(C(=O)O)C2)cc1,train,8,0,1,316668
pos,POS-C018135,COc1ccc(CNC(=O)C(C)Sc2ccc(C)cc2)cc1,train,5,0,1,222653
pos,POS-C018136,COc1ccc(CNC(=O)C(C)n2nc(C)ccc2=O)cc1,train,5,0,1,138680
pos,POS-C018138,COc1ccc(CNC(=O)C2CCN(S(C)(=O)=O)CC2)cc1,train,5,0,1,110741
pos,POS-C018139,COc1ccc(CNC(=O)CN2CCC(N3C(=O)O[C@H]4CNC[C@H]43)CC2)cc1,train,8,0,1,299408
pos,POS-C018140,COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1,train,5,0,1,489747
pos,POS-C018144,COc1ccc(CNC(=O)Cn2nc(C(F)(F)F)cc2C)cc1,train,5,0,1,92561
pos,POS-C018146,COc1ccc(CNC(=O)N2CC3(C2)C(C(N)=O)CCS3(=O)=O)cc1,train,5,0,1,146057
pos,POS-C018147,COc1ccc(CNC(=O)N2CC3CC2C(=O)O3)cc1OC,train,5,0,1,99741
pos,POS-C018149,COc1ccc(CNC(=O)N2CCC(O)CC(C)(C)C2)nc1,train,8,0,1,464914
pos,POS-C018150,COc1ccc(CNC(=O)N2CCC(Oc3nccnc3OC)C2)cc1OC,train,5,0,1,265753
pos,POS-C018152,COc1ccc(CNC(=O)N2CCCC(Oc3cnccn3)C2)cc1,train,5,0,1,225852
pos,POS-C018153,COc1ccc(CNC(=O)N2CCCC(c3nc(C4CC4)no3)C2)cc1,train,5,0,1,535790
pos,POS-C018156,COc1ccc(CNC(=O)N2CCN(C(=O)c3cc4n(n3)CCCC4)CC2)cc1,train,8,0,1,543677
pos,POS-C018157,COc1ccc(CNC(=O)N2CCN(CC(O)c3ccco3)CC2)cc1,train,5,0,1,267292
pos,POS-C018159,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4cccs4)cs3)CC2)cc1,train,8,0,1,318293
pos,POS-C018160,COc1ccc(CNC(=O)N2C[C@@H]3CN(S(=O)(=O)c4cccc(F)c4)C[C@H](C2)O3)cc1,train,5,0,1,317293
pos,POS-C018161,COc1ccc(CNC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O,train,8,0,1,268401
pos,POS-C018163,COc1ccc(CNC(=O)NC2CCC23CCOCC3)cc1,train,5,0,1,192615
pos,POS-C018166,COc1ccc(CNC(=O)NCC2(O)CCCC2)cc1OC,train,8,0,1,152614
pos,POS-C018168,COc1ccc(CNC(=O)NCc2nnc3ccccn23)cc1,train,16,0,1,131740
pos,POS-C018169,COc1ccc(CNC(=O)Nc2ccccc2-c2cn3ccccc3n2)cc1,train,8,0,1,331912
pos,POS-C018171,COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1,train,8,0,1,395851
pos,POS-C018172,COc1ccc(CNC(=O)[C@H](NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,train,5,0,1,339522
pos,POS-C018173,COc1ccc(CNC(=O)[C@H]2CC2(C)C)cc1Cl,train,5,0,1,70983
pos,POS-C018174,COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC,train,7,0,1,350217
pos,POS-C018175,COc1ccc(CNC(=O)c2cc(-c3cncc(Cl)c3)cnc2-c2ccccn2)nc1OC,train,5,0,1,362210
pos,POS-C018177,COc1ccc(CNC(=O)c2cc(C3CC3)ncn2)c(OC)c1,train,5,0,1,175776
pos,POS-C018178,COc1ccc(CNC(=O)c2cc3sccc3n2C)cc1,train,5,0,1,127050
pos,POS-C018179,COc1ccc(CNC(=O)c2ccc3c(c2)CC(=O)N3C)cc1,train,5,0,1,210377
pos,POS-C018180,COc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)C2CCCCN32)c(OC)c1,train,5,0,1,356877
pos,POS-C018181,COc1ccc(CNC(=O)c2ccc3c(c2)OCO3)c(OC)c1,train,5,0,1,523440
pos,POS-C018182,COc1ccc(CNC(=O)c2ccc3c(c2)nnn3C)cc1,train,5,0,1,127924
pos,POS-C018183,COc1ccc(CNC(=O)c2ccc3nc(C)cn3n2)c(OC)c1,train,8,0,1,172540
pos,POS-C018185,COc1ccc(CNC(=O)c2ccnc3c(C(N)=O)cnn23)cc1,train,5,0,1,124779
pos,POS-C018186,COc1ccc(CNC(=O)c2cn3c(n2)CCCC3)cc1OC,train,8,0,1,183552
pos,POS-C018187,COc1ccc(CNC(=O)c2cnc(OC)nc2)c(OC)c1,train,5,0,1,96966
pos,POS-C018188,COc1ccc(CNC(=O)c2cnc3ccc(C)cn3c2=O)cc1,train,5,0,1,207447
pos,POS-C018189,COc1ccc(CNC(=O)c2cnn(C(C)C)c2C)cc1,train,9,0,1,145338
pos,POS-C018190,COc1ccc(CNC(=O)c2nn(-c3ccccc3)c3ccccc3c2=O)c(OC)c1,train,8,0,1,363093
pos,POS-C018193,COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1,train,10,0,1,536911
pos,POS-C018194,COc1ccc(CNCCC(c2ccc(C)cc2)c2ccco2)cc1,train,8,0,1,340292
pos,POS-C018195,COc1ccc(CNCCCN2CCOCC2)c(OC)c1OC,train,8,0,1,526884
pos,POS-C018198,COc1ccc(CNC[C@H]2C[C@@H](O)CN2c2cc(N(C)C)ncn2)cc1C#N,train,8,0,1,540388
pos,POS-C018201,COc1ccc(CNCc2csc(-c3ccc4c(c3)OCO4)n2)cc1OC,train,8,0,1,538477
pos,POS-C018202,COc1ccc(CNCc2nnc3n2CCOCC3)c(Cl)c1,train,5,0,1,102090
pos,POS-C018203,COc1ccc(CN[S+]([O-])c2ccc(OC(F)(F)F)cc2)c(OC)c1,train,5,0,1,126372
pos,POS-C018205,COc1ccc(CNc2cc(-n3cncn3)ncn2)c(OC)c1,train,5,0,1,457984
pos,POS-C018206,COc1ccc(CNc2nc(Cl)nc3c2ncn3C(C)C)cc1,train,13,0,2,133481
pos,POS-C018210,COc1ccc(CNc2nc(SC)ncc2C)c(OC)c1,train,7,0,1,102975
pos,POS-C018211,COc1ccc(CNc2ncnc(C3CC3)c2F)c(OC)c1,train,8,0,1,134212
pos,POS-C018212,COc1ccc(CNc2ncnc3c(C(=O)O)csc23)c(OC)c1,train,7,0,1,124480
pos,POS-C018213,COc1ccc(COCC(=O)N2CCCC2C(=O)N(C)C)cc1,train,5,0,1,192914
pos,POS-C018215,COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1,train,8,0,1,287722
pos,POS-C018218,COc1ccc(CSc2ccc(-n3nc(C)cc3C)nn2)cc1,train,8,0,1,172917
pos,POS-C018219,COc1ccc(CSc2nc3ccccc3n2C)cc1F,train,8,0,1,123589
pos,POS-C018220,COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1,train,5,0,1,555643
pos,POS-C018221,COc1ccc(C[C@@H]2c3cc(Oc4cc(C[C@@H]5c6cc(OC)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1,train,4,0,1,417911
pos,POS-C018222,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,train,13,0,1,344838
pos,POS-C018224,COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1,train,8,0,1,74676
pos,POS-C018227,COc1ccc(Cc2cnc(N)nc2N)cc1OC,train,8,0,1,45929
pos,POS-C018228,COc1ccc(Cc2n[nH]c(N3CCOCC3)nc2=O)cc1,train,17,0,1,100633
pos,POS-C018229,COc1ccc(Cc2n[nH]c(Nc3cc(C)cc(C)c3)nc2=O)cc1OC,train,8,0,1,287756
pos,POS-C018230,COc1ccc(Cc2n[nH]c(SCC(C)=O)nc2=O)cc1,train,7,0,1,64140
pos,POS-C018232,COc1ccc(Cc2nc(=O)c3c(C)nc([C@@H](CCCc4ccccc4)[C@@H](C)O)n3[nH]2)cc1OC,train,8,0,1,394625
pos,POS-C018234,COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC,train,13,0,2,457526
pos,POS-C018235,COc1ccc(Cc2nc3c4c(C)c(C)n(CCCN(C)C)c4ncn3n2)cc1OC,train,8,0,1,359331
pos,POS-C018236,COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,train,16,0,1,285823
pos,POS-C018237,COc1ccc(Cc2nn3c(-c4cccnc4)nnc3s2)cc1,train,8,0,1,119510
pos,POS-C018239,COc1ccc(Cc2nn3c(C(C)C)nnc3s2)cc1OC,train,8,0,1,100455
pos,POS-C018242,COc1ccc(Cc2nnc3sc(-c4ccccn4)nn23)cc1,train,8,0,1,119531
pos,POS-C018243,COc1ccc(Cc2noc(C3CCc4ncnn4C3)n2)cc1,train,8,0,1,131684
pos,POS-C018244,COc1ccc(Cl)c(-c2ccc(NC(=O)c3ccnn3C)nc2N)c1,train,8,0,1,163562
pos,POS-C018245,COc1ccc(Cl)c(C(=O)O)n1,train,5,0,1,432806
pos,POS-C018247,COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)C3=COCCO3)nc12,train,8,0,1,223423
pos,POS-C018248,COc1ccc(Cl)c2sc(N(CCN(C)C)C(=O)c3ccno3)nc12,train,5,0,1,129908
pos,POS-C018250,COc1ccc(Cl)c2sc(N3CCCC(CO)C3)nc12,train,6,0,1,68075
pos,POS-C018251,COc1ccc(Cl)c2sc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc12,train,5,0,1,486176
pos,POS-C018253,COc1ccc(Cl)c2sc(NC(=O)c3ccnn3C)nc12,train,8,0,1,36591
pos,POS-C018254,COc1ccc(Cl)c2sc(NCc3ncccn3)nc12,train,16,0,2,36599
pos,POS-C018255,COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O,train,5,0,1,507064
pos,POS-C018256,COc1ccc(Cl)cc1-c1cc(NC(=O)CC2CCOC2)n[nH]1,train,5,0,1,462447
pos,POS-C018257,COc1ccc(Cl)cc1-c1n[nH]c(=S)n1-c1ccccc1,train,5,0,1,83325
pos,POS-C018259,COc1ccc(Cl)cc1C(=O)N(CC1CCCO1)c1nc2c(OC)cccc2s1,train,8,0,1,310193
pos,POS-C018260,COc1ccc(Cl)cc1C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C,train,5,0,1,281414
pos,POS-C018262,COc1ccc(Cl)cc1C(=O)N1C2CCC1CC(n1cc(Br)cn1)C2,train,5,0,1,212214
pos,POS-C018263,COc1ccc(Cl)cc1C(=O)N1CC(C)N(C(=O)c2cc(Cl)ccc2OC)CC1C,train,5,0,1,337033
pos,POS-C018264,COc1ccc(Cl)cc1C(=O)N1CCC(COc2ccc(C)nn2)C1,train,8,0,1,216215
pos,POS-C018265,COc1ccc(Cl)cc1C(=O)N1CCC(Cn2ccnc2-c2ccccc2)CC1,train,5,0,1,353114
pos,POS-C018266,COc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2ccc(F)cc2F)CC1,train,5,0,1,242627
pos,POS-C018267,COc1ccc(Cl)cc1C(=O)N1CCN(Cc2nc(C3CC3)cs2)CC1,train,8,0,1,258067
pos,POS-C018268,COc1ccc(Cl)cc1C(=O)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1,train,8,0,1,281362
pos,POS-C018269,COc1ccc(Cl)cc1C(=O)N1CCN(c2nc(C)cc(N3CCOCC3)n2)CC1,train,5,0,1,487947
pos,POS-C018270,COc1ccc(Cl)cc1C(=O)N1CCc2nc3ccc(F)cn3c(=O)c2C1,train,8,0,1,239813
pos,POS-C018274,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,train,13,0,1,357426
pos,POS-C018275,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NO)cc1,train,5,0,1,129645
pos,POS-C018276,COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,train,5,0,1,129607
pos,POS-C018278,COc1ccc(Cl)cc1C(=O)Nc1ccc(C)c(N2CCCCC2=O)c1,train,8,0,1,538709
pos,POS-C018279,COc1ccc(Cl)cc1C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1,train,5,0,1,473493
pos,POS-C018280,COc1ccc(Cl)cc1C(=O)Nc1ccc2c(c1)CCCN2C(=O)c1ccco1,train,8,0,1,329918
pos,POS-C018281,COc1ccc(Cl)cc1C(=O)Nc1ccc2ccccc2c1,train,5,0,1,199874
pos,POS-C018282,COc1ccc(Cl)cc1C(=O)Nc1cccc2ccc(C)nc12,train,5,0,1,527481
pos,POS-C018284,COc1ccc(Cl)cc1C(=O)Nc1nnc(-c2ccnn2C(C)C)o1,train,5,0,1,125880
pos,POS-C018285,COc1ccc(Cl)cc1CC(=O)NC1CCCCC1CO,train,8,0,1,147843
pos,POS-C018286,COc1ccc(Cl)cc1CC(=O)Nc1cncc2ccccc12,train,8,0,1,527396
pos,POS-C018287,COc1ccc(Cl)cc1CN(C)C(=O)NC1CCCOCC1,train,8,0,1,150116
pos,POS-C018289,COc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O,train,8,0,1,23553
pos,POS-C018290,COc1ccc(Cl)cc1N1CC(c2nc(-c3ccc4c(c3)OCO4)no2)CC1=O,train,5,0,1,275151
pos,POS-C018291,COc1ccc(Cl)cc1N1CCC(NC(=O)N2CCC(CC(N)=O)CC2)C1,train,8,0,1,269919
pos,POS-C018292,COc1ccc(Cl)cc1NC(=O)C(C)Cn1nc(C)nc1C,train,8,0,1,102108
pos,POS-C018293,COc1ccc(Cl)cc1NC(=O)C1CCCN(C(=O)c2cc(-c3ccccn3)n[nH]2)C1,train,5,0,1,333510
pos,POS-C018294,COc1ccc(Cl)cc1NC(=O)C1CCCN(c2cc(-n3cncn3)ncn2)C1,train,8,0,1,251401
pos,POS-C018295,COc1ccc(Cl)cc1NC(=O)C1CCN(c2ccc(C)nn2)CC1,train,8,0,1,220215
pos,POS-C018296,COc1ccc(Cl)cc1NC(=O)CC1SC(=NC(C)C)N(C(C)C)C1=O,train,8,0,1,230162
pos,POS-C018297,COc1ccc(Cl)cc1NC(=O)CCn1nc(C)c(C)c1C,train,8,0,1,141340
pos,POS-C018298,COc1ccc(Cl)cc1NC(=O)CN1CCC2(CC1)NC(=O)N(C)C2=O,train,8,0,1,182274
pos,POS-C018301,COc1ccc(Cl)cc1NC(=O)CSc1cn(CC(=O)N2CCCC2)c2ccccc12,train,5,0,1,353142
pos,POS-C018302,COc1ccc(Cl)cc1NC(=O)CSc1nccc(N2CCc3ccccc3C2)n1,train,4,0,1,489437
pos,POS-C018303,COc1ccc(Cl)cc1NC(=O)Cn1nc(-c2ccccc2)c2sc(C)nc2c1=O,train,4,0,1,304011
pos,POS-C018304,COc1ccc(Cl)cc1NC(=O)N(C)c1ccc(Oc2ccc(C)nn2)cc1,train,8,0,1,279220
pos,POS-C018307,COc1ccc(Cl)cc1NC(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1,train,5,0,1,538751
pos,POS-C018308,COc1ccc(Cl)cc1NC(=O)N1CCc2nc[nH]c2C1,train,8,0,1,63143
pos,POS-C018309,COc1ccc(Cl)cc1NC(=O)NC1CC2CCCC(C1)N2C,train,8,0,1,192125
pos,POS-C018312,COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN1,train,5,0,1,450147
pos,POS-C018313,COc1ccc(Cl)cc1NC(=O)c1cc(=O)c(OCc2ccccc2)co1,train,5,0,1,275250
pos,POS-C018315,COc1ccc(Cl)cc1NC(=O)c1cc2c(nn1)CCCC2,train,5,0,1,125603
pos,POS-C018316,COc1ccc(Cl)cc1NC(=O)c1ccc2c(c1)OCCO2,train,5,0,1,515898
pos,POS-C018318,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,train,5,0,1,212711
pos,POS-C018319,COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2c(C)noc2NC(C)=O)ccc1OC,train,8,0,1,281479
pos,POS-C018320,COc1ccc(Cl)cc1Nc1nc(N)nc(-c2oc3ccccc3c2C)n1,train,2,0,1,240986
pos,POS-C018323,COc1ccc(Cl)cc1S(=O)(=O)N1CC(n2nc(-c3ccncc3)ccc2=O)C1,train,5,0,1,243020
pos,POS-C018324,COc1ccc(Cl)cc1S(=O)(=O)N1CC2CN(c3ccc4nncn4n3)CC2C1,train,5,0,1,212744
pos,POS-C018325,COc1ccc(Cl)cc1S(=O)(=O)N1CC2CN(c3ncnc4c3ncn4C)CC2C1,train,6,0,1,255043
pos,POS-C018326,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1,train,8,0,1,319422
pos,POS-C018327,COc1ccc(Cl)cc1S(=O)(=O)N1CCC(COc2ccncc2C)CC1,train,8,0,1,261276
pos,POS-C018328,COc1ccc(Cl)cc1S(=O)(=O)N1CCN(c2ccc(-c3ccccc3)nn2)CC1,train,8,0,1,310324
pos,POS-C018330,COc1ccc(Cl)cc1S(=O)(=O)Nc1ccnc(C)c1,train,8,0,1,39585
pos,POS-C018332,COc1ccc(Cl)cc1S(=O)(=O)n1nnc2cc(C)ccc21,train,5,0,1,57388
pos,POS-C018334,COc1ccc(Cn2c(=O)c3ncccc3n(CC(=O)NCc3ccccc3Cl)c2=O)cc1,train,4,0,1,362727
pos,POS-C018336,COc1ccc(Cn2c(=O)n(C)c(=O)c3c(Nc4ccccc4)[nH]nc32)cc1,train,8,0,1,280644
pos,POS-C018338,COc1ccc(Cn2c(SCC(=O)N3CCCc4ccccc43)nc3ccsc3c2=O)cc1,train,8,0,1,375088
pos,POS-C018339,COc1ccc(Cn2cc(C(=O)N3CCC(N4CCCC4)C3)cn2)cc1,train,8,0,1,296780
pos,POS-C018340,COc1ccc(Cn2cc(C(=O)N=Nc3c(O)[nH]c4c(C)cccc34)nn2)cc1,train,5,0,1,278612
pos,POS-C018341,COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1,train,5,0,1,527605
pos,POS-C018344,COc1ccc(Cn2ccc(NC(=O)C3(C)CCC(=O)NC3)n2)cc1,train,5,0,1,225726
pos,POS-C018346,COc1ccc(Cn2ccc(NC(=O)c3cnn(CCF)c3)n2)cc1,train,5,0,1,171205
pos,POS-C018348,COc1ccc(Cn2cccc(S(=O)(=O)N3CCCC3)c2=O)cc1F,train,8,0,1,174821
pos,POS-C018349,COc1ccc(Cn2cnc3c(=O)oc4ccccc4c32)cc1,train,5,0,1,200333
pos,POS-C018350,COc1ccc(Cn2nc3[nH]c(=O)n(C)c(=O)c3c2-c2ccnc(NC3CC3)c2Cl)cc1,train,8,0,1,332511
pos,POS-C018353,COc1ccc(F)c(C(=O)NC[C@H]2CC[C@@H](c3n[nH]c(C)n3)O2)c1F,train,8,0,1,133916
pos,POS-C018355,COc1ccc(F)c2[nH]c(C(=O)NC3CCN(C(=O)c4cc(Cl)c[nH]4)CC3)cc12,train,5,0,1,281341
pos,POS-C018356,COc1ccc(F)cc1-c1cc(NC(=O)[C@@H]2CCCNC2)ncc1Cl,train,8,0,1,212375
pos,POS-C018357,COc1ccc(F)cc1C(=O)N1CCN(C(C(N)=O)c2ccc(Cl)cc2)CC1,train,8,0,1,284080
pos,POS-C018362,COc1ccc(F)cc1CCNC(=O)C1CC12CCC(N)CC2,train,8,0,1,531525
pos,POS-C018363,COc1ccc(F)cc1CNC(=O)C1CC1(C)C,train,8,0,1,71347
pos,POS-C018365,COc1ccc(F)cc1S(=O)(=O)N1CCC(COc2ccc3nc(C)c(C)n3n2)CC1,train,16,0,2,319697
pos,POS-C018366,COc1ccc(F)cc1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)C1,train,5,0,1,209469
pos,POS-C018367,COc1ccc(F)cc1S(=O)(=O)N1CCC(COc2ncccc2C)CC1,train,8,0,1,261562
pos,POS-C018368,COc1ccc(F)cc1S(=O)(=O)N1CCN(c2ccc(-c3ccccc3C)nn2)CC1,train,5,0,1,335756
pos,POS-C018369,COc1ccc(F)cc1S(=O)(=O)N1CCc2cc(-c3ccncc3)ccc21,train,5,0,1,537408
pos,POS-C018370,COc1ccc(F)cc1S(=O)(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2,train,8,0,1,284502
pos,POS-C018371,COc1ccc(F)cc1S(=O)(=O)N1C[C@H]2C[C@@H]1CC2NC(=O)c1cccs1,train,5,0,1,213223
pos,POS-C018373,COc1ccc(F)cc1S(=O)(=O)NCCn1nc(C)cc1C,train,7,0,1,71299
pos,POS-C018375,COc1ccc(F)cc1S(=O)(=O)NCc1cccnc1-c1ccsc1,train,5,0,1,161963
pos,POS-C018376,COc1ccc(F)cc1S(=O)(=O)Nc1ccc(N2CCCCC2=O)cc1,train,5,0,1,529558
pos,POS-C018377,COc1ccc(F)cc1S(=O)(=O)Nc1cnn(C2CCOCC2)c1,train,5,0,1,98880
pos,POS-C018378,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2cccc3cccnc23)cc1,train,8,0,1,353582
pos,POS-C018379,COc1ccc(N(C(=O)C2CCCCC2)S(=O)(=O)c2ccccc2)cc1,train,8,0,1,539691
pos,POS-C018380,COc1ccc(N(C(=O)Nc2c(C)cccc2C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c(OC)c1,train,5,0,1,410745
pos,POS-C018381,COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1,train,4,0,1,410697
pos,POS-C018382,COc1ccc(N(C(=O)c2ccccc2C)S(=O)(=O)c2cccs2)cc1,train,8,0,1,244467
pos,POS-C018383,COc1ccc(N(C(C)C(=O)N/N=C/c2ccc(OC3CSC3)cc2)S(C)(=O)=O)cc1,train,8,0,1,320337
pos,POS-C018384,COc1ccc(N(C)C(=O)C2CCCN2C(=O)Cc2ccccc2)cn1,train,5,0,1,289713
pos,POS-C018385,COc1ccc(N(C)C(=O)c2cc(C(C)(C)C)nn2C)cn1,train,8,0,1,148902
pos,POS-C018387,COc1ccc(N(C)c2nnc(-c3ccc(NC(=O)C4CC4)cc3)s2)cc1,train,6,0,1,283267
pos,POS-C018388,COc1ccc(N(CC(O)CN2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,train,8,0,1,360031
pos,POS-C018390,COc1ccc(N2C(=O)C(C)CS2(=O)=O)cc1S(=O)(=O)N(C)CCc1ccncc1,train,8,0,1,262518
pos,POS-C018391,COc1ccc(N2C(=O)C(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,487554
pos,POS-C018392,COc1ccc(N2C(=O)C(CC(=O)Nc3cccc(C)c3)N(Cc3ccncc3)C2=S)cc1,train,5,0,1,375990
pos,POS-C018394,COc1ccc(N2C(=O)C(OCc3ccccc3)C2C2=C(C)CC3C2C3(C)C)cc1,train,8,0,1,386995
pos,POS-C018396,COc1ccc(N2C(=O)C3CCCCC3C2=O)cc1NC(=O)c1ccc(Cl)cc1Cl,train,5,0,1,331042
pos,POS-C018397,COc1ccc(N2C(=O)CC(N3CCC(C)CC3)C2=O)cc1,train,8,0,1,186859
pos,POS-C018398,COc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1Cl,train,8,0,1,95164
pos,POS-C018399,COc1ccc(N2C(=O)CC(Sc3nccc(C)n3)C2=O)cc1,train,5,0,1,516478
pos,POS-C018400,COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)NCCN1CCOCC1,train,5,0,1,190665
pos,POS-C018403,COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1,train,5,0,1,481491
pos,POS-C018404,COc1ccc(N2C(C)=Nc3ccc(C)c4nc(C)cc2c34)cc1,train,5,0,1,538065
pos,POS-C018405,COc1ccc(N2C=C3C(=O)c4ccccc4OC3SCC2=O)cc1,train,5,0,1,240718
pos,POS-C018406,COc1ccc(N2CC(C(=O)N3CC(Cn4cc(Br)cn4)C3)CC2=O)cc1,train,5,0,1,254714
pos,POS-C018409,COc1ccc(N2CC(CNC(=O)C3CCCCC3)CC2=O)cc1,train,5,0,1,268475
pos,POS-C018410,COc1ccc(N2CC(CNC(=O)CCc3ccccc3)CC2=O)cc1,train,5,0,1,487813
pos,POS-C018411,COc1ccc(N2CC(CNC(=O)Cc3cccs3)CC2=O)cc1,train,8,0,1,217825
pos,POS-C018412,COc1ccc(N2CC(CNC(=O)NC3CCCCC3)OC2=O)cc1,train,5,0,1,476829
pos,POS-C018413,COc1ccc(N2CC(CNC(=O)c3ccc(C)c(C)c3)CC2=O)cc1,train,8,0,1,487789
pos,POS-C018414,COc1ccc(N2CC(CNC(=O)c3cccc(C(F)(F)F)c3)OC2=O)cc1,train,5,0,1,478123
pos,POS-C018416,COc1ccc(N2CC(NC(=O)N(Cc3ccccc3)c3ccccc3)CC2=O)cc1,train,8,0,1,376663
pos,POS-C018417,COc1ccc(N2CC(NC(=O)NC(c3ccccc3)c3ccccc3)CC2=O)cc1OC,train,8,0,1,495777
pos,POS-C018418,COc1ccc(N2CC(NC(=O)NCCn3c(C)cc4ccccc43)CC2=O)cc1OC,train,5,0,1,369011
pos,POS-C018419,COc1ccc(N2CC(c3nnc(NC(=O)COc4ccc(C)cc4)o3)CC2=O)cc1,train,5,0,1,334690
pos,POS-C018421,COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,320319
pos,POS-C018422,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)C1CCCC1,train,8,0,1,464081
pos,POS-C018425,COc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(C)cc1C,train,5,0,1,475389
pos,POS-C018426,COc1ccc(N2CCN(C(=O)C3CCCC3)CC2)nc1,train,8,0,1,150420
pos,POS-C018427,COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)(=O)C4)CC2)cc1,train,8,0,1,351121
pos,POS-C018430,COc1ccc(N2C[C@H](CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1,train,5,0,1,355959
pos,POS-C018431,COc1ccc(N2Cc3cc(Cl)cc(OC)c3OC(C)C2=O)cc1F,train,5,0,1,205631
pos,POS-C018432,COc1ccc(N=C2SC(C(=O)Nc3ccc(OC)cc3)CC(=O)N2CCN2CCOCC2)cc1,train,8,0,1,380121
pos,POS-C018435,COc1ccc(NC(=O)C(C)N2C(=O)NC3(CCCC3)C2=O)cc1OC,train,8,0,1,475854
pos,POS-C018437,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1,train,5,0,1,365356
pos,POS-C018439,COc1ccc(NC(=O)C(c2ccccc2)C2CC2)cn1,train,8,0,1,171356
pos,POS-C018440,COc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,train,8,0,1,481889
pos,POS-C018441,COc1ccc(NC(=O)C(c2ccccc2)n2cccc2)cn1,train,8,0,1,207043
pos,POS-C018442,COc1ccc(NC(=O)C2(C)c3ccccc3-c3ccccc32)cc1,train,8,0,1,330859
pos,POS-C018443,COc1ccc(NC(=O)C2=C(C)Nc3nc(-c4cccs4)nn3C2c2ccccc2OC)cc1,train,8,0,1,375226
pos,POS-C018444,COc1ccc(NC(=O)C2=Cc3ccccc3OC=C2)c(OC)c1,train,8,0,1,244399
pos,POS-C018445,COc1ccc(NC(=O)C2CC(=O)OC23CCCCC3)cc1,train,5,0,1,185722
pos,POS-C018446,COc1ccc(NC(=O)C2CC(=O)OC23CCOC(C)(C)C3)cc1,train,5,0,1,229981
pos,POS-C018447,COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)s3)C2)cc1C,train,8,0,1,264453
pos,POS-C018449,COc1ccc(NC(=O)C2CCCN2C(=O)OC(C)(C)C)cc1,train,5,0,1,192959
pos,POS-C018450,COc1ccc(NC(=O)C2CCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)CC2)cc1,train,5,0,1,350871
pos,POS-C018451,COc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)c(OC)c1,train,5,0,1,355056
pos,POS-C018454,COc1ccc(NC(=O)CC(c2ccsc2)n2cccc2)cn1,train,5,0,1,167376
pos,POS-C018455,COc1ccc(NC(=O)CCC(=O)N/N=C/c2ccc(C)o2)cc1,train,5,0,1,176481
pos,POS-C018456,COc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1-n1cnnn1,train,5,0,1,283644
pos,POS-C018457,COc1ccc(NC(=O)CCNc2cnc3cnccn23)c(C)c1,train,8,0,1,177446
pos,POS-C018458,COc1ccc(NC(=O)CCSc2nc(C(C)(C)C)cs2)cc1,train,8,0,1,186662
pos,POS-C018459,COc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1-n1cnnn1,train,5,0,1,247558
pos,POS-C018461,COc1ccc(NC(=O)CN(CCc2ccccc2)S(C)(=O)=O)cc1Cl,train,5,0,1,220137
pos,POS-C018463,COc1ccc(NC(=O)CN2C(=O)CSCC2=O)c(OC)c1,train,5,0,1,66874
pos,POS-C018464,COc1ccc(NC(=O)CN2CCC(c3ccccn3)CC2)cc1OC,train,8,0,1,484338
pos,POS-C018465,COc1ccc(NC(=O)CN2CCCC2(C)C(=O)O)cc1Cl,train,8,0,1,514116
pos,POS-C018466,COc1ccc(NC(=O)COC(=O)c2ccc(C)cc2)cc1OC,train,5,0,1,215850
pos,POS-C018467,COc1ccc(NC(=O)COc2ccc(C(=O)N3CCCC3)cc2OC)cc1,train,8,0,1,317937
pos,POS-C018468,COc1ccc(NC(=O)COc2ccc(C(C)(C)C)cc2)cn1,train,8,0,1,224606
pos,POS-C018469,COc1ccc(NC(=O)COc2ccc(Cl)cc2C)cn1,train,5,0,1,512905
pos,POS-C018470,COc1ccc(NC(=O)COc2cccc3c2CCNC3=O)c(OC)c1,train,5,0,1,253328
pos,POS-C018471,COc1ccc(NC(=O)COc2ccccc2F)cc1N1CCCC1=O,train,8,0,1,479029
pos,POS-C018472,COc1ccc(NC(=O)CSC2=NC(C)(C)N=C2c2cccc(F)c2)cc1OC,train,8,0,1,312734
pos,POS-C018473,COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)cc1Cl,train,15,0,2,354420
pos,POS-C018474,COc1ccc(NC(=O)CSC2=NCCN2)cc1,train,8,0,1,27710
pos,POS-C018475,COc1ccc(NC(=O)CSc2cc(-c3ccccn3)nc(C)n2)cc1OC,train,4,0,1,283398
pos,POS-C018477,COc1ccc(NC(=O)CSc2nc(=O)cc(CSc3ccc(Cl)cc3)[nH]2)cc1,train,5,0,1,277185
pos,POS-C018478,COc1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1OC,train,8,0,1,99658
pos,POS-C018479,COc1ccc(NC(=O)CSc2nc3nccnc3c(=O)n2Cc2ccc(C)cc2)cc1Cl,train,5,0,1,348939
pos,POS-C018481,COc1ccc(NC(=O)CSc2nccnc2Sc2ccc(C)cc2)cc1OC,train,5,0,1,541863
pos,POS-C018482,COc1ccc(NC(=O)CSc2nnc(C)o2)cc1Cl,train,5,0,1,505340
pos,POS-C018483,COc1ccc(NC(=O)CSc2nnc(SC)s2)cc1,train,5,0,1,25548
pos,POS-C018484,COc1ccc(NC(=O)Cc2ccc(Cl)cc2)cc1N1CCCC1=O,train,8,0,1,248280
pos,POS-C018485,COc1ccc(NC(=O)Cc2noc3ccc(C)cc23)c(OC)c1,train,8,0,1,211026
pos,POS-C018486,COc1ccc(NC(=O)Cn2c(-n3nc(C)cc3C)nc(C)c(C)c2=O)c(OC)c1,train,8,0,1,320705
pos,POS-C018489,COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2C)cn1,train,5,0,1,97007
pos,POS-C018495,COc1ccc(NC(=O)N2CC(CN3C(=O)CCC3=O)C2)cc1,train,5,0,1,139187
pos,POS-C018496,COc1ccc(NC(=O)N2CC(OCC3CCOC3)C2)c(OC)c1,train,5,0,1,193027
pos,POS-C018497,COc1ccc(NC(=O)N2CC3(CCC3)C2c2ccccc2)c(C)n1,train,6,0,1,289426
pos,POS-C018498,COc1ccc(NC(=O)N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)c(OC)c1,train,8,0,1,354657
pos,POS-C018499,COc1ccc(NC(=O)N2CCC(Nc3cc(C(F)(F)F)ncn3)CC2)cc1OC,train,8,0,1,258291
pos,POS-C018500,COc1ccc(NC(=O)N2CCC(c3nc(C(=O)N4CCOCC4)c(C)o3)CC2)c(C)c1,train,8,0,1,359323
pos,POS-C018501,COc1ccc(NC(=O)N2CCC3(C2)Nc2cccnc2N=C3NCc2ccccc2)cc1,train,8,0,1,377553
pos,POS-C018502,COc1ccc(NC(=O)N2CCCC2c2nc(-c3ccc(F)cc3F)no2)cc1F,train,8,0,1,276437
pos,POS-C018506,COc1ccc(NC(=O)N2CCN(c3nc(N)nc4c3cnn4C)[C@@H](C)C2)c(C)c1,train,8,0,1,297200
pos,POS-C018508,COc1ccc(NC(=O)N2CCc3nc[nH]c3C2)cc1OC,train,8,0,1,100782
pos,POS-C018511,COc1ccc(NC(=O)NCC(=O)N2CCOCC2)cn1,train,5,0,1,49476
pos,POS-C018512,COc1ccc(NC(=O)NCC(O)C2CCCCC2)c(OC)c1,train,5,0,1,195703
pos,POS-C018514,COc1ccc(NC(=O)NCC2CC(=O)N(c3ccc(C)cc3)C2)cc1OC,train,8,0,1,320172
pos,POS-C018516,COc1ccc(NC(=O)NCC2CCN(C)CC2)cn1,train,5,0,1,78082
pos,POS-C018519,COc1ccc(NC(=O)NCc2cccc(C(N)=O)c2)cc1-n1nnnc1C,train,5,0,1,215339
pos,POS-C018520,COc1ccc(NC(=O)NCc2nccc(N(C)C)n2)c(C)c1,train,8,0,1,146631
pos,POS-C018521,COc1ccc(NC(=O)Nc2c(C)nc(OC)nc2C)c(C)c1,train,5,0,1,143765
pos,POS-C018522,COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C,train,5,0,1,527309
pos,POS-C018523,COc1ccc(NC(=O)Nc2ccc(OC)cc2OC)c(OC)c1,train,8,0,1,180578
pos,POS-C018524,COc1ccc(NC(=O)Nc2ccc3[nH]nnc(=O)c3c2)cc1,train,5,0,1,86238
pos,POS-C018525,COc1ccc(NC(=O)Nc2ccc3c(c2)CCN3C(C)=O)cc1,train,5,0,1,213816
pos,POS-C018526,COc1ccc(NC(=O)Nc2cccc(-c3ccc(N4CCCCC4)nn3)c2)c(OC)c1,train,8,0,1,368342
pos,POS-C018528,COc1ccc(NC(=O)[C@@H]2CCCO2)c(C(=O)O)c1,train,5,0,1,44674
pos,POS-C018529,COc1ccc(NC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1,train,8,0,1,236404
pos,POS-C018530,COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)cc1,train,8,0,1,332760
pos,POS-C018533,COc1ccc(NC(=O)c2c(C)cc(C)n(CC3CC3)c2=O)cn1,train,8,0,1,221355
pos,POS-C018534,COc1ccc(NC(=O)c2c(F)cccc2F)cc1N1CCCC1=O,train,8,0,1,203393
pos,POS-C018535,COc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)c(OC)c1,train,8,0,1,204484
pos,POS-C018536,COc1ccc(NC(=O)c2cc(=O)c(OC)co2)cc1Cl,train,5,0,1,57556
pos,POS-C018537,COc1ccc(NC(=O)c2cc(C)nc(C3CC3)n2)cc1Cl,train,8,0,1,125587
pos,POS-C018538,COc1ccc(NC(=O)c2cc(C)nc3cc(C)nn23)cc1OCc1ccc2ccccc2n1,train,8,0,1,495620
pos,POS-C018539,COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cn1,train,8,0,1,517976
pos,POS-C018540,COc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)c(Cl)cc2Cl)cc1,train,5,0,1,208673
pos,POS-C018542,COc1ccc(NC(=O)c2ccc(-n3cccn3)cc2)c(OC)c1,train,7,0,1,207382
pos,POS-C018543,COc1ccc(NC(=O)c2ccc(C#N)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,train,5,0,1,541171
pos,POS-C018544,COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,train,16,0,1,350527
pos,POS-C018545,COc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)cc1N1CCCC1=O,train,8,0,1,340867
pos,POS-C018547,COc1ccc(NC(=O)c2ccc(NC3=C(C)C(=O)CC3)c(Cl)c2)cc1,train,5,0,1,279180
pos,POS-C018548,COc1ccc(NC(=O)c2ccc(SC)cc2OC)cn1,train,16,0,2,93401
pos,POS-C018550,COc1ccc(NC(=O)c2ccc3nnc(C4CC4)n3n2)c(C)c1,train,8,0,1,168991
pos,POS-C018551,COc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(OC)cc3OC)c2)c(OC)c1,train,8,0,1,365603
pos,POS-C018552,COc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1CCCCC1=O,train,8,0,1,279587
pos,POS-C018553,COc1ccc(NC(=O)c2ccccc2Oc2ccccc2)cn1,train,8,0,1,241685
pos,POS-C018556,COc1ccc(NC(=O)c2cccnc2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1,train,5,0,1,239777
pos,POS-C018558,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1cc(C)ccc1C(C)C,train,8,0,1,367260
pos,POS-C018559,COc1ccc(NC(=O)c2ccco2)cc1NC(=O)CSc1ccc(Cl)cc1,train,8,0,1,537392
pos,POS-C018562,COc1ccc(NC(=O)c2cn3c(n2)CCCC3)c(OC)c1,train,5,0,1,138567
pos,POS-C018563,COc1ccc(NC(=O)c2cn3c(n2)COCC3)cc1Cl,train,13,0,2,60440
pos,POS-C018565,COc1ccc(NC(=O)c2cnc3c(C)cccn3c2=O)cc1,train,5,0,1,466085
pos,POS-C018566,COc1ccc(NC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3-c2ccc(C)cc2)c(OC)c1,train,5,0,1,364076
pos,POS-C018567,COc1ccc(NC(=O)c2cnc3n2CCCC3)cc1OC(C)C,train,8,0,1,228181
pos,POS-C018568,COc1ccc(NC(=O)c2cnn(C(C)(C)C)c2C)cc1-n1nnnc1C,train,7,0,1,229630
pos,POS-C018569,COc1ccc(NC(=O)c2csc3c2CCCC3)cc1NS(C)(=O)=O,train,5,0,1,180486
pos,POS-C018570,COc1ccc(NC(=O)c2nc(C(C)C)oc2C)cc1C(F)(F)F,train,5,0,1,130270
pos,POS-C018572,COc1ccc(NC(=S)N2CCN(c3ccccc3)CC2)cc1,train,5,0,1,221830
pos,POS-C018573,COc1ccc(NC(=S)NC(=O)c2cccc3c(Br)cccc23)c(OC)c1,train,5,0,1,276022
pos,POS-C018575,COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC,train,5,0,1,106353
pos,POS-C018576,COc1ccc(NC(=S)NCCc2c[nH]c3ccccc23)cc1,train,10,0,1,214328
pos,POS-C018577,COc1ccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)sc2N)cc1,train,5,0,1,247144
pos,POS-C018578,COc1ccc(NC(=S)NNC(=O)c2cccs2)cc1,train,5,0,1,40340
pos,POS-C018579,COc1ccc(NC(C)=O)c(NC(=O)[C@@H]2C[C@H]2C(=O)O)c1,train,5,0,1,66846
pos,POS-C018580,COc1ccc(NC(C)=O)cc1NC(=O)CCn1cccc1,train,5,0,1,138542
pos,POS-C018581,COc1ccc(NC(C)=O)cc1NC(=O)CCn1cnnn1,train,5,0,1,46234
pos,POS-C018583,COc1ccc(NC(C)=O)cc1NC(=O)c1cn(Cc2ccccc2)nc1OCc1ccccc1,train,5,0,1,552077
pos,POS-C018584,COc1ccc(NC(C)=O)cc1Nc1nc(SC)ncc1C,train,16,0,2,100256
pos,POS-C018585,COc1ccc(NC2=CC(c3cccc(OC)c3)N(c3ccc(OC)cc3)C2=O)cc1,train,8,0,1,375689
pos,POS-C018586,COc1ccc(NS(=O)(=O)CCc2ccccc2)cc1N1CCCC1=O,train,8,0,1,479940
pos,POS-C018587,COc1ccc(NS(=O)(=O)c2c(C)cc(C)cc2C)cc1N1CCCC1=O,train,8,0,1,292645
pos,POS-C018589,COc1ccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)n(C)c2)c(OC)c1,train,8,0,1,341277
pos,POS-C018590,COc1ccc(NS(=O)(=O)c2cc(N)ccc2OC)cc1,train,8,0,1,66776
pos,POS-C018593,COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,train,8,0,1,13709
pos,POS-C018595,COc1ccc(NS(=O)(=O)c2ccccc2)cn1,train,16,0,1,24512
pos,POS-C018596,COc1ccc(NS(=O)(=O)c2ccccc2F)cc1N1CCCC1=O,train,8,0,1,166949
pos,POS-C018597,COc1ccc(NS(=O)(=O)c2cn(C(C)C)cn2)cc1Cl,train,8,0,1,507645
pos,POS-C018598,COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1,train,5,0,1,286148
pos,POS-C018599,COc1ccc(Nc2c(-c3ccccc3O)nc3cnc(Br)cn23)cc1OC,train,4,0,1,276044
pos,POS-C018601,COc1ccc(Nc2cc(C(=O)N3CCCC(C)C3)nc3cc(OC)c(OC)cc23)cc1,train,8,0,1,550683
pos,POS-C018603,COc1ccc(Nc2cc(NC3CCCCC3)ncn2)cc1,train,8,0,1,187575
pos,POS-C018608,COc1ccc(Nc2nc(Cc3cccc(OC)c3)cs2)cc1,train,13,0,2,209928
pos,POS-C018609,COc1ccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc3c2cnn3C)cc1,train,6,0,1,379134
pos,POS-C018611,COc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1,train,8,0,1,549232
pos,POS-C018612,COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1,train,8,0,1,492508
pos,POS-C018613,COc1ccc(Nc2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)cc1,train,6,0,1,334761
pos,POS-C018614,COc1ccc(Nc2nc(NCc3ccccc3)c3nccnc3n2)cc1,train,6,0,1,278506
pos,POS-C018615,COc1ccc(Nc2nc(Nc3cc(Cl)ccc3C)nc(N3CCOCC3)n2)cc1,train,5,0,1,315184
pos,POS-C018616,COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(Sc3nncn3C)n2)cc1,train,8,0,1,283733
pos,POS-C018618,COc1ccc(Nc2nccc(NCCO)n2)cc1,train,6,0,1,45923
pos,POS-C018619,COc1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1,train,6,0,1,204808
pos,POS-C018620,COc1ccc(Nc2ncnc3c2cnn3C)cc1NC(=O)C1CCCCC1,train,8,0,1,293608
pos,POS-C018622,COc1ccc(Nc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(F)cc2)cc1,train,8,0,1,274674
pos,POS-C018623,COc1ccc(O)c(C(=O)N2CCn3cnnc3C2)c1,train,5,0,1,507448
pos,POS-C018624,COc1ccc(O)c(C(=O)NC2CNC(=O)C2)c1,train,5,0,1,26799
pos,POS-C018625,COc1ccc(O)c(C(=O)NCC2CNCCO2)c1,train,5,0,1,48971
pos,POS-C018626,COc1ccc(O)c(C(=O)NCc2ccc(-n3ccnc3)nc2)c1,train,8,0,1,165094
pos,POS-C018627,COc1ccc(OC(=O)CN2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1,train,8,0,1,359240
pos,POS-C018628,COc1ccc(OC(=O)c2cnn(-c3ccccc3)c2C)cc1,train,8,0,1,204199
pos,POS-C018629,COc1ccc(OC(C)C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc1,train,8,0,1,365486
pos,POS-C018630,COc1ccc(OC)c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c1,train,5,0,1,64323
pos,POS-C018631,COc1ccc(OC)c(-c2cc(C(=O)N(Cc3ccsc3)Cc3ccco3)n(C)n2)c1,train,8,0,1,352492
pos,POS-C018632,COc1ccc(OC)c(-c2cc(C(=O)N/N=C/c3ccc(F)cc3)c3ccccc3n2)c1,train,8,0,1,373545
pos,POS-C018633,COc1ccc(OC)c(-c2cc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)n(C)n2)c1,train,5,0,1,550346
pos,POS-C018635,COc1ccc(OC)c(-c2cc(C(=O)NCc3ccc(-c4ccoc4)cc3)n(C)n2)c1,train,8,0,1,364768
pos,POS-C018636,COc1ccc(OC)c(-c2cc(C(=O)NCc3cncc(-c4cccs4)c3)n(C)n2)c1,train,8,0,1,351261
pos,POS-C018637,COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(n2)sc2c(=O)cc(O)[nH]c23)c1,train,8,0,1,238910
pos,POS-C018638,COc1ccc(OC)c(-c2ccc(=O)n(CCN3CCCCC3)n2)c1,train,8,0,1,267132
pos,POS-C018639,COc1ccc(OC)c(-c2ccc(NC(=O)c3ccncc3F)cc2)c1,train,8,0,1,276484
pos,POS-C018640,COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC)c2)CS3)c1,train,8,0,1,283455
pos,POS-C018641,COc1ccc(OC)c(-c2noc(CN(Cc3c(F)cccc3Cl)S(C)(=O)=O)n2)c1,train,5,0,1,248113
pos,POS-C018643,COc1ccc(OC)c(/C=N/NC(=O)CCn2c3ccccc3c3ccccc32)c1,train,5,0,1,364640
pos,POS-C018644,COc1ccc(OC)c(C(=O)CSc2nccn(-c3cccc(F)c3)c2=O)c1,train,8,0,1,276522
pos,POS-C018645,COc1ccc(OC)c(C(=O)Cn2cccc(-c3nc(C)no3)c2=O)c1,train,8,0,1,528720
pos,POS-C018646,COc1ccc(OC)c(C(=O)N2CCc3c(cccc3C(=O)O)C2)c1,train,8,0,1,251015
pos,POS-C018648,COc1ccc(OC)c(C(=O)Nc2cc(C)nn2C(C)C)c1,train,8,0,1,145552
pos,POS-C018649,COc1ccc(OC)c(C(=O)c2oc3cc(NC(=O)c4ccccn4)ccc3c2C)c1,train,8,0,1,362405
pos,POS-C018650,COc1ccc(OC)c(C(C)NC(=O)CCc2ccc(C(=O)O)cc2)c1,train,5,0,1,291455
pos,POS-C018651,COc1ccc(OC)c(C2C(=C(O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c1,train,5,0,1,394665
pos,POS-C018652,COc1ccc(OC)c(C2C(C#N)=C(N)Oc3n[nH]c(-c4ccc5ccccc5c4)c32)c1,train,5,0,1,373768
pos,POS-C018653,COc1ccc(OC)c(C2C(C(=O)c3ccco3)=C(O)C(=O)N2c2nc3ccc(C)cc3s2)c1,train,5,0,1,373664
pos,POS-C018655,COc1ccc(OC)c(C2CCCN2C(=O)c2ccnc(OC)n2)c1,train,8,0,1,221574
pos,POS-C018656,COc1ccc(OC)c(C2CCCN2Cc2nc(C(=O)O)co2)c1,train,8,0,1,180529
pos,POS-C018657,COc1ccc(OC)c(C2NC(=S)NC(C)=C2C(=O)OC2CCC(C)C(C)C2)c1,train,13,0,2,345039
pos,POS-C018659,COc1ccc(OC)c(C2SCC(=O)N2Cc2ccco2)c1,train,5,0,1,132834
pos,POS-C018660,COc1ccc(OC)c(CC(=O)N2CCN(CC3CCCCN3C)CC2)c1,train,8,0,1,327047
pos,POS-C018661,COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1,train,5,0,1,350895
pos,POS-C018662,COc1ccc(OC)c(CN(CCO)C(=O)CC2CCCCCC2)c1,train,5,0,1,540993
pos,POS-C018666,COc1ccc(OC)c(CNC(=O)c2ccnc(N3CCCC3)n2)c1,train,8,0,1,225781
pos,POS-C018667,COc1ccc(OC)c(CNC2CCCc3c2cnn3CCO)c1,train,5,0,1,233245
pos,POS-C018668,COc1ccc(OC)c(COCC(O)CN2C(C)(C)CC(O)CC2(C)C)c1,train,8,0,1,327416
pos,POS-C018670,COc1ccc(OC)c(N2C(SCC(=O)N(C)C)=NC3CS(=O)(=O)CC32)c1,train,5,0,1,190637
pos,POS-C018671,COc1ccc(OC)c(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c1,train,8,0,1,478634
pos,POS-C018673,COc1ccc(OC)c(NC(=O)CCc2c(-c3ccc(F)cc3)nc3ccccn23)c1,train,8,0,1,363578
pos,POS-C018674,COc1ccc(OC)c(NC(=O)CN(C)c2nc3c(C(F)(F)F)cccc3s2)c1,train,5,0,1,245243
pos,POS-C018675,COc1ccc(OC)c(NC(=O)CSC2=NC3(CCCC3)N=C2c2ccc(C)cc2)c1,train,8,0,1,368089
pos,POS-C018677,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(-c3ccc(C)cc3)c3ncccc32)c1,train,8,0,1,491914
pos,POS-C018679,COc1ccc(OC)c(NC(=O)Cn2cccc2-c2nnc(-c3ccccc3)o2)c1,train,5,0,1,331971
pos,POS-C018681,COc1ccc(OC)c(NC(=O)NCc2cccnc2-n2ccnc2)c1,train,8,0,1,529738
pos,POS-C018682,COc1ccc(OC)c(NC(=O)c2c3c(nc4c2c(C)nn4C)CCC3)c1,train,5,0,1,287751
pos,POS-C018683,COc1ccc(OC)c(NC(=O)c2cc(S(=O)(=O)N3CCCC(C)C3)cn2C)c1,train,5,0,1,484634
pos,POS-C018685,COc1ccc(OC)c(NC(=O)c2ccc(CSc3nnc(N)n3-c3ccccc3)cc2)c1,train,8,0,1,364903
pos,POS-C018686,COc1ccc(OC)c(NC(=O)c2nn(-c3ccc(F)cc3)cc2OCc2ccccc2)c1,train,5,0,1,550179
pos,POS-C018687,COc1ccc(OC)c(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)c1,train,5,0,1,276771
pos,POS-C018688,COc1ccc(OC)c(NC(=S)N2CCc3ccccc3C2)c1,train,8,0,1,217203
pos,POS-C018689,COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CCc3ccccc3)cc2)c1,train,5,0,1,492291
pos,POS-C018690,COc1ccc(OC)c(NS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)c1,train,5,0,1,307405
pos,POS-C018692,COc1ccc(OC)c(Nc2nc(CC(=O)N3CCN(c4ncccn4)CC3)cs2)c1,train,5,0,1,318930
pos,POS-C018693,COc1ccc(OC)c(Nc2nc(CC(=O)Nc3cccc(C)c3C)cs2)c1,train,8,0,1,315796
pos,POS-C018694,COc1ccc(OC)c(S(=O)(=O)N2CCCC(c3nnc(CC(C)(C)C)o3)C2)c1,train,8,0,1,300259
pos,POS-C018695,COc1ccc(OC)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,train,5,0,1,534093
pos,POS-C018696,COc1ccc(OC)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1,train,5,0,1,178225
pos,POS-C018697,COc1ccc(OC)c(S(=O)(=O)NC2(CC(=O)O)CCCC2)c1,train,5,0,1,109819
pos,POS-C018698,COc1ccc(OC)c(S(=O)(=O)NCC(c2ccco2)N2CCc3ccccc32)c1,train,8,0,1,490382
pos,POS-C018699,COc1ccc(OC)c(S(=O)(=O)NCC2CC(=O)N(c3ccccc3)C2)c1,train,5,0,1,259403
pos,POS-C018701,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(CCc3ccccn3)c2)c1,train,8,0,1,313253
pos,POS-C018703,COc1ccc(OC)c(S(=O)(=O)Nc2nc3ccccc3s2)c1,train,5,0,1,88123
pos,POS-C018705,COc1ccc(OC)c2[nH]c(C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)cc12,train,5,0,1,188868
pos,POS-C018706,COc1ccc(OC)c2[nH]c(C(=O)N[C@H](C(=O)O)c3ccccc3)cc12,train,5,0,1,246720
pos,POS-C018708,COc1ccc(OC)c2c(=O)c(CN3CCCC3)c(C)[nH]c12,train,17,0,2,186770
pos,POS-C018709,COc1ccc(OC)c2c1CCC(N)(C(=O)O)C2,train,5,0,1,47911
pos,POS-C018711,COc1ccc(OC)c2c1cc(C(=O)NCCn1ccnc1)n2C,train,8,0,1,469521
pos,POS-C018712,COc1ccc(OC)c2c1cc(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)n2C,train,8,0,1,378992
pos,POS-C018713,COc1ccc(OC)c2sc(N(CC3CCCO3)C(=O)c3cc4ccccc4o3)nc12,train,8,0,1,351129
pos,POS-C018714,COc1ccc(OC)c2sc(N(CCCN3CCOCC3)C(=O)c3ccn(C)n3)nc12,train,8,0,1,323483
pos,POS-C018716,COc1ccc(OC)c2sc(NCc3ccccn3)nc12,train,8,0,1,90656
pos,POS-C018718,COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1,train,16,0,2,509819
pos,POS-C018719,COc1ccc(OC2CCN(c3ncc(C)c(C)n3)CC2)cc1,train,8,0,1,227311
pos,POS-C018720,COc1ccc(OCC(=O)N(C)C2(C)CCS(=O)(=O)C2)cc1,train,5,0,1,109755
pos,POS-C018721,COc1ccc(OCC(=O)N/N=C(\C)c2ccc(C)o2)cc1,train,8,0,1,517835
pos,POS-C018725,COc1ccc(OCC(=O)N2CCc3cc(S(=O)(=O)NC4CCCC4)ccc32)cc1,train,5,0,1,340966
pos,POS-C018726,COc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,5,0,1,282688
pos,POS-C018727,COc1ccc(OCC(=O)NCC(C)(C)c2ccsc2)cc1,train,8,0,1,469835
pos,POS-C018728,COc1ccc(OCC(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,385188
pos,POS-C018729,COc1ccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,train,8,0,1,375611
pos,POS-C018730,COc1ccc(OCC(=O)NCCCN2CCOCC2)cc1,train,8,0,1,152622
pos,POS-C018731,COc1ccc(OCC(=O)Nc2c(C#N)c(C)c(C)n2-c2ccc(OC)cc2)cc1,train,8,0,1,352418
pos,POS-C018732,COc1ccc(OCC(=O)Nc2cc(=O)oc3ccccc23)cc1,train,8,0,1,202756
pos,POS-C018733,COc1ccc(OCC(=O)Nc2ccc(N3CCCC3=O)cc2)cc1,train,8,0,1,253089
pos,POS-C018734,COc1ccc(OCC(=O)Nc2ccc(SCc3cccnc3)cc2)cc1,train,8,0,1,308690
pos,POS-C018736,COc1ccc(OCC(=O)Nc2nc3c(s2)CC(C)CC3)cc1,train,8,0,1,180118
pos,POS-C018737,COc1ccc(OCC(=O)Nc2onc3c2CC(C)CC3)cc1,train,8,0,1,524855
pos,POS-C018738,COc1ccc(OCC(O)CN(C(=O)c2ccc(OC(C)C)cc2)c2ccc(OC)cc2)cc1,train,8,0,1,394411
pos,POS-C018739,COc1ccc(OCC(O)CN(C(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,train,8,0,1,378608
pos,POS-C018740,COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1,train,8,0,1,478687
pos,POS-C018741,COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1,train,8,0,1,384836
pos,POS-C018742,COc1ccc(OCCCn2nc(C3CC3)cc(C(F)(F)F)c2=O)cc1,train,8,0,1,473532
pos,POS-C018744,COc1ccc(OCCNC(=O)C2CCC(Cn3cnnn3)CC2)cc1,train,5,0,1,234096
pos,POS-C018745,COc1ccc(OCCNC(=O)N2CCOC(C(=O)O)C2)cc1,train,5,0,1,514398
pos,POS-C018746,COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,train,16,0,1,524434
pos,POS-C018747,COc1ccc(OCCSc2nc3ccccc3s2)cc1,train,8,0,1,125038
pos,POS-C018748,COc1ccc(OCCSc2ncnc3nc[nH]c23)cc1,train,8,0,1,61990
pos,POS-C018749,COc1ccc(OCc2nn3c(=O)c(C)nnc3s2)cc1,train,8,0,1,38871
pos,POS-C018750,COc1ccc(OCc2noc(CNC(=O)c3cc(C)oc3C)n2)cc1,train,10,0,1,214063
pos,POS-C018751,COc1ccc(OP(C)(=O)Nc2cccc(Br)c2)cc1,train,5,0,1,62784
pos,POS-C018752,COc1ccc(Oc2c(C)nc(N)nc2-c2ccc(OCc3ccccc3)cc2O)cc1,train,8,0,1,375122
pos,POS-C018753,COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F,train,4,0,1,551984
pos,POS-C018756,COc1ccc(S(=O)(=O)/N=C2\C=CC=C\C2=C/C=C2C=CN(O)C=C2)cc1,train,5,0,1,537698
pos,POS-C018757,COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccc(Cl)cc2)c2ccco2)cc1,train,5,0,1,307962
pos,POS-C018758,COc1ccc(S(=O)(=O)C(CNC(=O)COc2ccccc2F)c2cccs2)cc1,train,5,0,1,308411
pos,POS-C018759,COc1ccc(S(=O)(=O)C(CNC(=O)Cc2cccc3ccccc23)c2cccs2)cc1,train,8,0,1,375314
pos,POS-C018760,COc1ccc(S(=O)(=O)C(CNC(=O)c2cccc(OC)c2OC)c2cccs2)cc1,train,8,0,1,336967
pos,POS-C018761,COc1ccc(S(=O)(=O)C2CCN(C(=O)C3CC=CCC3)CC2)cc1,train,8,0,1,267981
pos,POS-C018763,COc1ccc(S(=O)(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1,train,5,0,1,48232
pos,POS-C018764,COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1,train,8,0,1,482950
pos,POS-C018766,COc1ccc(S(=O)(=O)N(C)C2CCOC2)c(CC(=O)O)c1,train,5,0,1,74951
pos,POS-C018767,COc1ccc(S(=O)(=O)N(C)C2CN(c3ccc(C4CC4)nn3)C2)cc1Cl,train,8,0,1,220253
pos,POS-C018768,COc1ccc(S(=O)(=O)N(C)CC(=O)NC2CCCC2)cc1,train,5,0,1,110707
pos,POS-C018769,COc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nnc2c3ccccc3c(C)nn12,train,8,0,1,482968
pos,POS-C018770,COc1ccc(S(=O)(=O)N(C)Cc2ccco2)c(CC(=O)O)c1,train,5,0,1,97974
pos,POS-C018771,COc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2)c2ccccc12,train,8,0,1,176025
pos,POS-C018773,COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,train,24,0,1,386694
pos,POS-C018774,COc1ccc(S(=O)(=O)N2CC(N3CCCC3)C2)cc1F,train,8,0,1,454959
pos,POS-C018775,COc1ccc(S(=O)(=O)N2CC(NC(=O)N3CCC(C)CC3)C2)cc1,train,8,0,1,194770
pos,POS-C018776,COc1ccc(S(=O)(=O)N2CC3CN(c4ccc(C(F)(F)F)cn4)CC3C2)cc1C,train,8,0,1,286365
pos,POS-C018778,COc1ccc(S(=O)(=O)N2CCCC(C)C2)c2ccccc12,train,8,0,1,469803
pos,POS-C018781,COc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1,train,16,0,1,356283
pos,POS-C018783,COc1ccc(S(=O)(=O)N2CCCC2Cn2nccn2)cc1F,train,5,0,1,68577
pos,POS-C018784,COc1ccc(S(=O)(=O)N2CCCC3(CCS(=O)(=O)C3)C2)c(C)c1,train,5,0,1,152170
pos,POS-C018786,COc1ccc(S(=O)(=O)N2CCCN(CC(=O)O)CC2)cc1C,train,8,0,1,514809
pos,POS-C018787,COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC,train,5,0,1,543743
pos,POS-C018788,COc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)c4ccccc4Cl)ccc32)cc1,train,5,0,1,349608
pos,POS-C018789,COc1ccc(S(=O)(=O)N2CCN(c3cc(-n4cccn4)nc(C)n3)CC2)cc1Cl,train,5,0,1,255049
pos,POS-C018791,COc1ccc(S(=O)(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)cc1Cl,train,5,0,1,512636
pos,POS-C018793,COc1ccc(S(=O)(=O)N2CCN=C2SCc2c(F)cccc2Cl)cc1,train,5,0,1,163254
pos,POS-C018794,COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCN1CCOCC1,train,5,0,1,236248
pos,POS-C018795,COc1ccc(S(=O)(=O)N2Cc3cncnc3C2)cc1C,train,5,0,1,64160
pos,POS-C018797,COc1ccc(S(=O)(=O)NC(=O)C2CCC(F)(F)CC2)cn1,train,5,0,1,507755
pos,POS-C018798,COc1ccc(S(=O)(=O)NC(=O)C2CCCOCC2)c(C)c1C,train,5,0,1,152155
pos,POS-C018799,COc1ccc(S(=O)(=O)NC(C)(C)CC(=O)O)cc1C(N)=O,train,5,0,1,508266
pos,POS-C018801,COc1ccc(S(=O)(=O)NC2(c3noc(C)n3)CCCCC2)cc1Br,train,5,0,1,463116
pos,POS-C018802,COc1ccc(S(=O)(=O)NC2CC(=O)N(C)C2)cc1C(=O)O,train,5,0,1,45781
pos,POS-C018804,COc1ccc(S(=O)(=O)NCC2(c3cccs3)CCCC2)c(OC)c1,train,5,0,1,229950
pos,POS-C018805,COc1ccc(S(=O)(=O)NCC2CCN(Cc3ccccc3)CC2)c(OC)c1,train,5,0,1,543736
pos,POS-C018807,COc1ccc(S(=O)(=O)NCCCC(=O)Nc2ccc(Sc3ccc(N)cc3)cc2)cc1,train,8,0,1,355001
pos,POS-C018808,COc1ccc(S(=O)(=O)NCCCc2ccccc2)cc1,train,5,0,1,140784
pos,POS-C018809,COc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1NC(C)=O,train,5,0,1,256534
pos,POS-C018810,COc1ccc(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)c(C)c1,train,5,0,1,530694
pos,POS-C018811,COc1ccc(S(=O)(=O)NCCc2sc(-c3ccccc3)nc2C)cc1C,train,8,0,1,287173
pos,POS-C018812,COc1ccc(S(=O)(=O)NCCn2cncn2)cc1OC,train,8,0,1,29822
pos,POS-C018813,COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ccc(Cl)cn3)cc2)cc1,train,5,0,1,333408
pos,POS-C018814,COc1ccc(S(=O)(=O)NCc2ccccn2)c2ccccc12,train,8,0,1,466641
pos,POS-C018815,COc1ccc(S(=O)(=O)NCc2ccnc(N3CCCC3)n2)cc1,train,8,0,1,143989
pos,POS-C018818,COc1ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)c2ccccc12,train,5,0,1,141038
pos,POS-C018822,COc1ccc(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1F,train,8,0,1,329227
pos,POS-C018823,COc1ccc(S(=O)(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c(OC)c1,train,8,0,1,292788
pos,POS-C018824,COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(c4ccccn4)CC3)cc2)cc1,train,8,0,1,492649
pos,POS-C018825,COc1ccc(S(=O)(=O)Nc2ccc(N3CCCC3=O)c(C)c2)cc1OC,train,8,0,1,259408
pos,POS-C018828,COc1ccc(S(=O)(=O)Nc2ccccc2/C=C/c2ccncc2)cc1,train,8,0,1,277987
pos,POS-C018829,COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)C/C=C/c2ccc(Cl)cc2)cc1,train,16,0,1,493803
pos,POS-C018830,COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1,train,10,0,1,207715
pos,POS-C018832,COc1ccc(S(=O)(=O)Nc2nnc(C(C)C)s2)cc1,train,8,0,1,27822
pos,POS-C018833,COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,train,8,0,1,318053
pos,POS-C018834,COc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1C,train,5,0,1,341062
pos,POS-C018836,COc1ccc(S(=O)(=O)c2csc3c2NC(=O)CC3c2ccsc2)cc1,train,5,0,1,202732
pos,POS-C018840,COc1ccc(S(N)(=O)=O)cc1C(=O)NC1CCN(C)CC1,train,5,0,1,455395
pos,POS-C018843,COc1ccc(SCC2CN(C)CCC2c2ccc(F)cc2)cc1,train,8,0,1,292139
pos,POS-C018844,COc1ccc(Sc2nccnc2-n2nc(C)cc2C)cc1,train,8,0,1,128714
pos,POS-C018845,COc1ccc([C@@H](O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1,train,5,0,1,362695
pos,POS-C018847,COc1ccc([C@@H]2CC(=O)c3c(O)cc(OC)cc3O2)cc1,train,5,0,1,467236
pos,POS-C018848,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,train,3,0,1,338674
pos,POS-C018849,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)cc1,train,8,0,1,399851
pos,POS-C018850,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,13,0,1,399887
pos,POS-C018851,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,5,0,1,399864
pos,POS-C018852,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,13,0,1,399882
pos,POS-C018854,COc1ccc([C@@H]2CN(Cc3ccccc3)C[C@H]2N)cc1,train,8,0,1,224251
pos,POS-C018856,COc1ccc([C@@H]2C[C@H]2C(=O)N2CC[C@H](C)O[C@H](C)C2)cc1,train,8,0,1,476908
pos,POS-C018857,COc1ccc([C@@H]2C[C@H]2C(=O)NC2CC(C(=O)O)C2)cc1,train,5,0,1,140931
pos,POS-C018860,COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1,train,13,0,1,340931
pos,POS-C018861,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(=O)O)[C@H]3c2ccccc2)cc1,train,5,0,1,496819
pos,POS-C018863,COc1ccc([C@H](C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cc2C)cc1,train,5,0,1,367535
pos,POS-C018864,COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1,train,8,0,1,358986
pos,POS-C018865,COc1ccc([C@H]2N[C@H](C(=O)O)Cc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccccc2F)CC1,train,5,0,1,405893
pos,POS-C018867,COc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC,train,5,0,1,343819
pos,POS-C018869,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,5,0,1,554355
pos,POS-C018872,COc1ccc2[nH]c(=O)c(C(=O)NC3CC3)cc2c1,train,5,0,1,61597
pos,POS-C018874,COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3,train,8,0,1,91583
pos,POS-C018875,COc1ccc2[nH]c(=O)c3sccc3c2c1Br,train,10,0,2,34503
pos,POS-C018876,COc1ccc2[nH]c(=S)[nH]c2c1,train,5,0,1,438402
pos,POS-C018877,COc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)cc2c1,train,5,0,1,268427
pos,POS-C018878,COc1ccc2[nH]c(C(=O)c3ccccc3)cc2c1,train,4,0,1,119668
pos,POS-C018879,COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1,train,5,0,1,482908
pos,POS-C018880,COc1ccc2[nH]c(C)c(C(=O)O)c2c1,train,5,0,1,12098
pos,POS-C018881,COc1ccc2[nH]c(CN3CCC(c4ncc[nH]4)CC3)nc2n1,train,8,0,1,463243
pos,POS-C018882,COc1ccc2[nH]c(O)c(-c3[nH]c4ccccc4c3N=O)c2c1,train,5,0,1,521757
pos,POS-C018884,COc1ccc2[nH]cc(/C=C3\C(=O)Nc4ccc(NC(=O)CCN5CCCCC5)cc43)c2c1,train,8,0,1,386338
pos,POS-C018886,COc1ccc2[nH]cc(CC(=O)N3CCC(CS(C)(=O)=O)C3)c2c1,train,5,0,1,187297
pos,POS-C018887,COc1ccc2[nH]cc(CC(=O)N3CCCCC3c3ccnn3C)c2c1,train,8,0,1,293126
pos,POS-C018888,COc1ccc2[nH]cc(CC(=O)N3CCN(C(=O)c4cccn4C)CC3)c2c1,train,5,0,1,318388
pos,POS-C018889,COc1ccc2[nH]cc(CC(=O)N3CC[C@H]4[C@@H](C3)NC(=O)N4C)c2c1,train,5,0,1,225789
pos,POS-C018892,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,train,5,0,1,450088
pos,POS-C018893,COc1ccc2[nH]cc(CCN3C(=O)N[C@@H](CCC(=O)O)C3=O)c2c1,train,5,0,1,176541
pos,POS-C018895,COc1ccc2[nH]cc(CCNC(=O)C3(c4ccccc4)CCOCC3)c2c1,train,8,0,1,355821
pos,POS-C018896,COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1,train,5,0,1,490087
pos,POS-C018898,COc1ccc2[nH]cc(CCNC(=O)CC3CCN(C(=O)C4CCCCC4)CC3)c2c1,train,5,0,1,382172
pos,POS-C018899,COc1ccc2[nH]cc(CCNC(=O)CCc3c(C)c(C#N)c4[nH]c5ccccc5n4c3=O)c2c1,train,5,0,1,391520
pos,POS-C018900,COc1ccc2[nH]cc(CCNC(=O)Cc3ccc(F)cc3)c2c1,train,8,0,1,478967
pos,POS-C018901,COc1ccc2[nH]cc(CCNC(=O)[C@H](C(C)C)N3Cc4ccccc4C3=O)c2c1,train,5,0,1,368074
pos,POS-C018902,COc1ccc2[nH]cc(CCNC(=O)[C@H](CC(C)C)N3Cc4ccccc4C3=O)c2c1,train,7,0,1,379517
pos,POS-C018903,COc1ccc2[nH]cc(CCNC(=O)c3cc(-c4ccccn4)nc4ccccc34)c2c1,train,8,0,1,383680
pos,POS-C018905,COc1ccc2[nH]cc(CCNC(=O)c3cc4n(n3)CCCN(Cc3ccc(F)cc3)C4=O)c2c1,train,8,0,1,385005
pos,POS-C018906,COc1ccc2[nH]cc(CCNC(=O)c3ccc(NC(=O)C4=CSCCO4)cc3)c2c1,train,5,0,1,352510
pos,POS-C018907,COc1ccc2[nH]cc(CCNC(=O)c3cccc(NC(=O)c4nnc(CC(C)C)s4)c3)c2c1,train,8,0,1,378400
pos,POS-C018908,COc1ccc2[nH]cc(CCNC(=O)c3cn(CC(C)C)c(=O)c4ccccc34)c2c1,train,8,0,1,378147
pos,POS-C018909,COc1ccc2[nH]cc(CCNC(=O)c3nnn(Cc4ccccc4)c3-n3cccc3)c2c1,train,8,0,1,376091
pos,POS-C018910,COc1ccc2[nH]cc(CCNC(=O)c3sc(NC(=O)CCC(=O)O)nc3C)c2c1,train,8,0,1,287958
pos,POS-C018913,COc1ccc2c(-c3ccc(CNS(N)(=O)=O)cc3)ccnc2c1,train,8,0,1,167926
pos,POS-C018914,COc1ccc2c(-c3ccc(O)c(C)c3)ccnc2c1,train,6,0,1,162970
pos,POS-C018915,COc1ccc2c(=O)c(-c3c(C)cc(C)cc3C)c(O)[nH]c2c1,train,6,0,1,250705
pos,POS-C018916,COc1ccc2c(=O)c(-c3ccccc3)coc2c1,train,7,0,1,460909
pos,POS-C018919,COc1ccc2c(=O)c(Oc3ccc(C(=O)NCC4CCCO4)cc3)c(C)oc2c1,train,8,0,1,353043
pos,POS-C018921,COc1ccc2c(=O)cc(-c3cc(Br)cc4c3OCOC4)oc2c1,train,5,0,1,198645
pos,POS-C018923,COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,train,6,0,1,460953
pos,POS-C018924,COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,train,11,0,1,523617
pos,POS-C018926,COc1ccc2c(=O)n(CC3(O)CCC3)cnc2c1,train,8,0,1,66546
pos,POS-C018927,COc1ccc2c(=O)n(CC3CCN(C(=O)c4nc5ccccc5s4)CC3)cnc2c1,train,8,0,1,351298
pos,POS-C018928,COc1ccc2c(=O)n(CC3CCN(CCn4cc(C)cn4)CC3)cnc2c1,train,5,0,1,543598
pos,POS-C018930,COc1ccc2c(=O)n(CC3CCN(c4c(C)c(C)nc5ncnn45)CC3)cnc2c1,train,5,0,1,340253
pos,POS-C018931,COc1ccc2c(=O)n(CC3CCN(c4cc(=O)n5ccccc5n4)CC3)cnc2c1,train,8,0,1,352768
pos,POS-C018934,COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)CC(C)(C)C#N)CC5)c5ccc(F)cc45)cc3Cl)cnn2c1,train,4,0,1,413676
pos,POS-C018935,COc1ccc2c(C(=O)O)cnn2c1,train,8,0,1,445727
pos,POS-C018936,COc1ccc2c(C(=O)O)nsc2c1,train,5,0,1,444993
pos,POS-C018937,COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,train,10,0,1,120643
pos,POS-C018940,COc1ccc2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,train,5,0,1,363846
pos,POS-C018941,COc1ccc2c(C)c(CCC(=O)N3CCCC3)c(=O)oc2c1C,train,5,0,1,263480
pos,POS-C018943,COc1ccc2c(C)c(CCC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2c1C,train,8,0,1,323818
pos,POS-C018946,COc1ccc2c(C)cc(=O)oc2c1,train,8,0,1,10958
pos,POS-C018950,COc1ccc2c(C)nc(Nc3nc(=O)c(C)c(C)[nH]3)nc2c1,train,5,0,1,131710
pos,POS-C018951,COc1ccc2c(CCNC(=O)C(C)Sc3nnnn3-c3cccc(C)c3)c[nH]c2c1,train,8,0,1,338494
pos,POS-C018952,COc1ccc2c(Cc3ccccc3F)c3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2,train,8,0,1,390826
pos,POS-C018953,COc1ccc2c(Cl)c(C(=O)NNC(=O)C3CC3)sc2c1,train,10,0,2,58886
pos,POS-C018954,COc1ccc2c(N3CCCN(Cc4cnn(C)c4)CC3)ncnc2c1F,train,8,0,1,261646
pos,POS-C018955,COc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1,train,8,0,1,157831
pos,POS-C018956,COc1ccc2c(NC3CCCN(c4cc(C)nn4C)C3)ncnc2c1F,train,8,0,1,261654
pos,POS-C018957,COc1ccc2c(NC3CCOC4(CCCC4)C3)ncnc2c1F,train,8,0,1,223871
pos,POS-C018958,COc1ccc2c(Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)ncnc2c1,train,4,0,1,391512
pos,POS-C018959,COc1ccc2c(OC)c3ccoc3nc2c1,train,7,0,1,37554
pos,POS-C018960,COc1ccc2c(OC)c3ccoc3nc2c1OC,train,8,0,1,59958
pos,POS-C018961,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,13,0,1,418013
pos,POS-C018962,COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1,train,8,0,1,408527
pos,POS-C018963,COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)N2,train,5,0,1,257382
pos,POS-C018966,COc1ccc2c(c1)C(=O)N(Cc1ccccc1)C1CCCCC21,train,8,0,1,316431
pos,POS-C018967,COc1ccc2c(c1)C(C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1)CCC2,train,24,0,1,406470
pos,POS-C018969,COc1ccc2c(c1)C(C(=O)NC(C)c1cn(C)nc1C)CC2,train,8,0,1,227356
pos,POS-C018970,COc1ccc2c(c1)C(C1CCN(C)CC1)Oc1ccccc1S2,train,8,0,1,291021
pos,POS-C018971,COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2,train,5,0,1,481435
pos,POS-C018972,COc1ccc2c(c1)C(c1ccc(F)cc1)=C(CN1CCCC1)CO2,train,10,0,1,312909
pos,POS-C018974,COc1ccc2c(c1)C1(CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)C1)C(=O)N2C,train,8,0,1,316027
pos,POS-C018975,COc1ccc2c(c1)C1=NN(C(C)=O)C(c3ccccc3)C1CC2,train,5,0,1,282464
pos,POS-C018978,COc1ccc2c(c1)CC(C(=O)NCc1ccnc(-n3ccnc3)c1)CO2,train,8,0,1,283295
pos,POS-C018979,COc1ccc2c(c1)CC(C(=O)Nc1cc(C)[nH]n1)CO2,train,5,0,1,96598
pos,POS-C018982,COc1ccc2c(c1)CCCCN2C(=O)c1cn(C)nn1,train,8,0,1,100127
pos,POS-C018984,COc1ccc2c(c1)CCCN2C(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C,train,8,0,1,262000
pos,POS-C018985,COc1ccc2c(c1)CCN(C(=O)C1CCc3nc(C)[nH]c3C1)C2,train,5,0,1,480333
pos,POS-C018988,COc1ccc2c(c1)CCN2C(=O)c1ccnc(NC(=O)C(C)C)c1,train,8,0,1,256340
pos,POS-C018990,COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](NCCCCCCN3C(=O)CCC3=O)CC[C@@H]12,train,8,0,1,404238
pos,POS-C018992,COc1ccc2c(c1)CN(C)CCS2,train,8,0,1,17017
pos,POS-C018994,COc1ccc2c(c1)N(C(=O)c1cnnn1C)CC(C)O2,train,8,0,1,67229
pos,POS-C018995,COc1ccc2c(c1)N(C(=O)c1ncn(C(C)(C)C)n1)CC(C)O2,train,8,0,1,188432
pos,POS-C018997,COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2,train,8,0,1,264580
pos,POS-C018999,COc1ccc2c(c1)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145,train,8,0,1,483182
pos,POS-C019000,COc1ccc2c(c1)N=C1C(CC(=O)N1CCN(C)C)S2,train,16,0,2,102859
pos,POS-C019002,COc1ccc2c(c1)OC(c1ccc(OC)c(OC)c1)CC2=O,train,5,0,1,473384
pos,POS-C019003,COc1ccc2c(c1)OCCN(C(=O)C1CC(=O)N(C3CCCCC3)C1)C2,train,5,0,1,488609
pos,POS-C019004,COc1ccc2c(c1)OCCN(C(=O)c1csc(NC(C)=O)n1)C2,train,5,0,1,131375
pos,POS-C019006,COc1ccc2c(c1)OCc1c-2oc2cc(OC)ccc12,train,5,0,1,160512
pos,POS-C019010,COc1ccc2c(c1)[C@H](n1cc(CN3CCNC(=O)C3)nn1)CCO2,train,5,0,1,525702
pos,POS-C019011,COc1ccc2c(c1)[nH]c1c(C)nccc12,train,11,0,1,38437
pos,POS-C019012,COc1ccc2c(c1)c(C(=O)CSc1ccccc1)c(C)n2C,train,8,0,1,250572
pos,POS-C019013,COc1ccc2c(c1)c(C(=O)NCC(O)C1CC1)c(C)n2C1CC1,train,5,0,1,264009
pos,POS-C019014,COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)OC(C)(C)C)ccc1F)cn2C(C)=O,train,4,0,1,352102
pos,POS-C019017,COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1,train,5,0,1,351891
pos,POS-C019018,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,train,5,0,1,241137
pos,POS-C019019,COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,train,13,0,1,304985
pos,POS-C019020,COc1ccc2c(c1)c(CN1CCC(C(=O)NCc3ccccc3Cl)CC1)cn2C,train,6,0,1,368495
pos,POS-C019022,COc1ccc2c(c1)cc(C(=O)N[C@H](C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C,train,5,0,1,496006
pos,POS-C019024,COc1ccc2c(c1)nc(SCc1ccc(Cl)cc1)n2C,train,5,0,1,122613
pos,POS-C019028,COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3,train,16,0,1,291282
pos,POS-C019029,COc1ccc2c(c1OC)C(=O)N(c1ccc(C)c(C)c1)C2=O,train,5,0,1,208306
pos,POS-C019030,COc1ccc2c(c1OC)C(=O)N1N=C(c3ccc(C)cc3)CC21,train,8,0,1,246357
pos,POS-C019034,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2cc3c(cc2CCN1C)OCO3,train,8,0,1,312028
pos,POS-C019035,COc1ccc2c(c1OC)C(C)=NC(Cc1ccccc1)C(=O)N2,train,8,0,1,252515
pos,POS-C019036,COc1ccc2c(c1OC)CC1c3c(cc4c(c3-2)OCO4)CCN1C,train,8,0,1,285924
pos,POS-C019038,COc1ccc2c(c1OC)OC1c3ccc(O)cc3OCC21,train,5,0,1,467231
pos,POS-C019040,COc1ccc2c(ccn2CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1,train,8,0,1,332880
pos,POS-C019041,COc1ccc2c(ccn2CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)c1,train,5,0,1,282647
pos,POS-C019043,COc1ccc2c(ccn2CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c1,train,5,0,1,352382
pos,POS-C019044,COc1ccc2c(ccn2CCCNC(=O)Cn2c(C)ccc2C)c1,train,5,0,1,294905
pos,POS-C019045,COc1ccc2c(n1)c(CCNC(=O)c1ccco1)c1n2Cc2cccnc2-1,train,5,0,1,305726
pos,POS-C019046,COc1ccc2c3c([nH]c2c1)C(C)=NCC3,train,11,0,1,41973
pos,POS-C019048,COc1ccc2c3c([nH]c2c1)C(C=C(C)C)N1C(=O)C2CCCN2C(=O)C1C3,train,5,0,1,339504
pos,POS-C019049,COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H]1C3,train,5,0,1,389175
pos,POS-C019052,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(C)C2,train,37,0,1,185412
pos,POS-C019055,COc1ccc2c3c1O[C@H]1C[C@@H](OC(C)=O)C=C[C@@]31CCN(C)C2,train,8,0,1,263485
pos,POS-C019056,COc1ccc2c3c1O[C@H]1C[C@H](O)C=C[C@@]31CCN(C)C2,train,8,0,1,185517
pos,POS-C019057,COc1ccc2c3c4n(c2c1)[C@@H](C=C(C)C)OOC(C)(C)C[C@@H]4N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3OCC=C(C)C,train,5,0,1,411164
pos,POS-C019058,COc1ccc2c3ccnc4ccc(=O)n(c2c1)c43,train,13,0,1,81224
pos,POS-C019059,COc1ccc2c3n(c(=NC(=O)c4cccnc4)nc2c1OC)CCN3,train,5,0,1,207984
pos,POS-C019060,COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc(S(C)(=O)=O)cc4C)n3C)ccc2c1,train,4,0,1,397990
pos,POS-C019061,COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3[C@@H](C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1,train,5,0,1,410171
pos,POS-C019062,COc1ccc2cc(-c3nc(-c4ccc([S+](C)[O-])cc4)[nH]c3-c3ccncc3)ccc2c1,train,6,0,1,383472
pos,POS-C019063,COc1ccc2cc(/C=N/NC(=O)CN(c3cccc(C)c3)S(C)(=O)=O)c(Cl)nc2c1,train,8,0,1,310371
pos,POS-C019064,COc1ccc2cc(C#N)c(SCC(=O)Nc3nc4cc(C)ccc4s3)nc2c1,train,8,0,1,303774
pos,POS-C019065,COc1ccc2cc(C(=O)/C=C/c3cccnc3)ccc2c1,train,8,0,1,240689
pos,POS-C019066,COc1ccc2cc(C(=O)N(Cc3ccsc3)C3CC3)[nH]c2c1,train,5,0,1,210065
pos,POS-C019069,COc1ccc2cc(C(=O)N3CCOCC3C(=O)O)cnc2c1,train,8,0,1,127703
pos,POS-C019071,COc1ccc2cc(C(=O)NC3CN(c4ccccn4)C3)[nH]c2c1,train,8,0,1,473241
pos,POS-C019075,COc1ccc2cc(C(=O)OC(C)C)sc(=O)c2c1OC,train,16,0,2,94759
pos,POS-C019076,COc1ccc2cc(C(C)C(=O)NC3CCCCC3)ccc2c1,train,8,0,1,295855
pos,POS-C019078,COc1ccc2cc(C(C)C(=O)NCc3ccccn3)ccc2c1,train,8,0,1,282490
pos,POS-C019079,COc1ccc2cc(C(C)C(=O)Nc3cc(C)on3)ccc2c1,train,5,0,1,210287
pos,POS-C019080,COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1,train,8,0,1,541579
pos,POS-C019083,COc1ccc2cc(NC(=O)N3CCCC3)ccc2n1,train,8,0,1,96216
pos,POS-C019086,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,8,0,1,420654
pos,POS-C019087,COc1ccc2cc(S(=O)(=O)Nc3ccccn3)ccc2c1,train,8,0,1,121171
pos,POS-C019088,COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)N(C)CC3,train,7,0,1,417827
pos,POS-C019089,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@@H](C2)N(C)CC3,train,7,0,1,499295
pos,POS-C019090,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1[C@H](C2)N(C)CC3,train,4,0,1,499281
pos,POS-C019091,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3,train,7,0,1,418811
pos,POS-C019092,COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3,train,12,0,1,417811
pos,POS-C019093,COc1ccc2cc3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2,train,8,0,1,481705
pos,POS-C019094,COc1ccc2ccc(=O)oc2c1,train,5,0,1,8606
pos,POS-C019095,COc1ccc2ccc(=O)oc2c1C(C=O)=C(C)C,train,5,0,1,88764
pos,POS-C019096,COc1ccc2ccc(=O)oc2c1C(OC(C)=O)C(=O)C(C)C,train,5,0,1,173649
pos,POS-C019097,COc1ccc2ccc(=O)oc2c1CC(=O)C(C)C,train,8,0,1,94746
pos,POS-C019100,COc1ccc2ccc(=O)oc2c1OC,train,8,0,1,504039
pos,POS-C019101,COc1ccc2ccc(NCC3(C(N)=O)CCOCC3)nc2c1,train,8,0,1,183251
pos,POS-C019103,COc1ccc2cccc(CCNC(C)=O)c2c1,train,52,0,1,97680
pos,POS-C019104,COc1ccc2cccc(NS(=O)(=O)N3CCOCC3)c2n1,train,8,0,1,69424
pos,POS-C019105,COc1ccc2ccccc2c1-c1nnc2ccc3ccccc3n12,train,8,0,1,302922
pos,POS-C019106,COc1ccc2ccccc2c1/C=N/NC(=O)CCC(=O)Nc1cc(C)ccc1C,train,5,0,1,366532
pos,POS-C019109,COc1ccc2ccccc2c1C=Nc1cccc(C(C)=O)c1,train,5,0,1,276947
pos,POS-C019110,COc1ccc2ccccc2c1CCNC(=O)C1CC(O)C1,train,5,0,1,222752
pos,POS-C019111,COc1ccc2ccccc2c1CNC(=O)N1CCOCC1,train,5,0,1,179800
pos,POS-C019112,COc1ccc2ccccc2c1CNCCN1CCOCC1,train,8,0,1,230732
pos,POS-C019113,COc1ccc2ccccc2c1CNCCc1ccccc1F,train,8,0,1,282002
pos,POS-C019114,COc1ccc2ccccc2c1CNCc1ccc(C(=O)O)cc1,train,5,0,1,280952
pos,POS-C019115,COc1ccc2ccccc2c1CNCc1ccc2c(c1)OCO2,train,8,0,1,280889
pos,POS-C019116,COc1ccc2cccnc2c1CNC(=O)C1CC1,train,8,0,1,93298
pos,POS-C019119,COc1ccc2nc(-c3ccc(C)c(NC(=O)C(C)Oc4ccc5c(c4)OCO5)c3)cn2n1,train,8,0,1,364068
pos,POS-C019121,COc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4cccs4)c3)cn2n1,train,8,0,1,198871
pos,POS-C019123,COc1ccc2nc(-c3ccc(OC)c(NS(=O)(=O)c4ccccc4Cl)c3)cn2n1,train,8,0,1,276237
pos,POS-C019124,COc1ccc2nc(-n3ncc(Cl)c(Cl)c3=O)sc2c1,train,5,0,1,34391
pos,POS-C019125,COc1ccc2nc(/C=C/c3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1,train,5,0,1,361686
pos,POS-C019126,COc1ccc2nc(C(=O)N3CCCCC3)ccc2c1,train,8,0,1,134473
pos,POS-C019127,COc1ccc2nc(C(=O)N3CCN(c4ccccn4)CC3)cc(OC)c2c1,train,8,0,1,313828
pos,POS-C019128,COc1ccc2nc(C(=O)NC(C)c3ccc(F)cc3)cn2n1,train,5,0,1,123672
pos,POS-C019130,COc1ccc2nc(C(=O)O)ccc2c1,train,8,0,1,21247
pos,POS-C019131,COc1ccc2nc(C)c(C(=O)N3CCCCC3)n2n1,train,8,0,1,72051
pos,POS-C019132,COc1ccc2nc(C)c(C(=O)N3CCOCC4(CCC4)C3)cc2c1,train,8,0,1,483794
pos,POS-C019133,COc1ccc2nc(C)cc(C(=O)O)c2c1,train,8,0,1,23169
pos,POS-C019134,COc1ccc2nc(C)cc(SCC(=O)Nc3csc4nc(=O)c(C)nn34)c2c1,train,5,0,1,244151
pos,POS-C019135,COc1ccc2nc(C3CC3)cc(C(=O)N3CC[S+]([O-])CC3)c2c1,train,8,0,1,217556
pos,POS-C019136,COc1ccc2nc(CN3CCNCC3)sc2c1,train,8,0,1,47270
pos,POS-C019138,COc1ccc2nc(N(CCn3cccn3)C(=O)COc3ccccc3OC)sc2c1,train,8,0,1,334653
pos,POS-C019139,COc1ccc2nc(N(CCn3cccn3)C(=O)c3cc4ccccc4o3)sc2c1,train,5,0,1,489144
pos,POS-C019140,COc1ccc2nc(N(Cc3ccncc3)C(=O)CCc3ccccc3)sc2c1,train,8,0,1,349919
pos,POS-C019141,COc1ccc2nc(N3CCN(C)CC3)c(C)nc2c1,train,8,0,1,514453
pos,POS-C019143,COc1ccc2nc(NC(=O)Nc3cccc(C)c3)sc2c1,train,8,0,1,124232
pos,POS-C019144,COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,train,8,0,1,86057
pos,POS-C019145,COc1ccc2nc(NC(=O)c3cccnc3Cl)sc2c1,train,5,0,1,55259
pos,POS-C019146,COc1ccc2nc(NCC3CCCO3)c(C)nc2c1,train,8,0,1,102661
pos,POS-C019148,COc1ccc2nc(Nc3ncccc3C(=O)O)sc2c1,train,5,0,1,56760
pos,POS-C019149,COc1ccc2nc(OC3CCNCC3)sc2c1,train,10,0,2,45462
pos,POS-C019152,COc1ccc2nc(Sc3ncccc3C(=O)O)[nH]c2c1,train,8,0,1,56744
pos,POS-C019153,COc1ccc2nc([S+]([O-])Cc3ncc(C)c(OC)c3C)[nH]c2c1,train,26,0,1,175976
pos,POS-C019154,COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1,train,5,0,1,402757
pos,POS-C019155,COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1,train,4,0,1,385617
pos,POS-C019157,COc1ccc2nc3occc3c(OC)c2c1,train,8,0,1,37546
pos,POS-C019158,COc1ccc2ncc(Cl)c(N(C)CC(=O)NC3CC3)c2c1,train,8,0,1,133287
pos,POS-C019159,COc1ccc2ncc(Cl)c(NCC(C)(C)C(N)=O)c2c1,train,8,0,1,98238
pos,POS-C019160,COc1ccc2nccc(C(=O)CC[C@@H]3CCN(CC#Cc4cc(F)cc(F)c4F)C[C@@H]3C(=O)O)c2c1,train,5,0,1,397909
pos,POS-C019161,COc1ccc2nccc(C(=O)N3CCN(C(=O)C4CCCO4)CC3)c2c1,train,6,0,1,289951
pos,POS-C019162,COc1ccc2nccc(C(=O)N3CCN(Cc4cccnc4)CC3)c2c1,train,8,0,1,313731
pos,POS-C019163,COc1ccc2nccc(C(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2c1,train,7,0,1,485990
pos,POS-C019165,COc1ccc2nccc(C(=O)NC3CCS(=O)(=O)C3)c2c1,train,6,0,1,93838
pos,POS-C019166,COc1ccc2nccc(C(=O)NCC3CCOCC3)c2c1,train,7,0,1,179989
pos,POS-C019168,COc1ccc2nccc(C(=O)NCCn3nc(C)cc3C)c2c1,train,8,0,1,218818
pos,POS-C019169,COc1ccc2nccc(C(=O)Nc3cc(C(C)(C)C)no3)c2c1,train,8,0,1,213780
pos,POS-C019171,COc1ccc2nccc(C(=O)O)c2c1,train,5,0,1,21337
pos,POS-C019173,COc1ccc2nnc(CCC(=O)N3CCCC3)n2n1,train,8,0,1,47422
pos,POS-C019175,COc1ccc2nnc(CNC(=O)c3ccc4ncccc4c3)n2n1,train,9,0,1,160384
pos,POS-C019176,COc1ccc2oc(-c3ccc(CNC(=O)C4CCCCC4)cc3)nc2c1,train,5,0,1,337597
pos,POS-C019177,COc1ccc2oc(-c3cccc(NC(=O)COc4ccccc4)c3C)nc2c1,train,8,0,1,349239
pos,POS-C019179,COc1ccc2oc(-c3ccccc3)cc(=O)c2c1,train,6,0,1,460921
pos,POS-C019181,COc1ccc2oc(-c3csc(NC(=O)Cc4ccc(F)cc4)n3)cc2c1,train,8,0,1,274653
pos,POS-C019182,COc1ccc2oc(=NCc3ccccc3)c(C(N)=O)cc2c1,train,5,0,1,204184
pos,POS-C019184,COc1ccc2oc(=O)c(-c3nnc(NC4CCCCC4)s3)cc2c1,train,8,0,1,529666
pos,POS-C019185,COc1ccc2oc(=O)cc(C)c2c1,train,5,0,1,10978
pos,POS-C019186,COc1ccc2oc(N3CCC(OC)CC3)nc2c1,train,5,0,1,71600
pos,POS-C019187,COc1ccc2oc3c(OC)c4c(c(O)c3c(=O)c2c1OC)C1CCCC(C)(O4)O1,train,8,0,1,335165
pos,POS-C019188,COc1ccc2occ(C(=O)N3CCN(C)CC3C(C)C)c2c1,train,8,0,1,230792
pos,POS-C019189,COc1ccc2occ(C(=O)c3ccc(N=C(C)N(C)C)cc3)c2c1,train,8,0,1,538370
pos,POS-C019190,COc1ccc2sc(N(CC3CCCO3)C(=O)C3CCCC3)nc2c1,train,5,0,1,264287
pos,POS-C019191,COc1ccc2sc(N(CC3CCCO3)C(=O)c3cc(C)on3)nc2c1,train,5,0,1,214048
pos,POS-C019192,COc1ccc2sc(N(CCCN(C)C)C(=O)C3CCCCC3)nc2c1,train,8,0,1,300185
pos,POS-C019193,COc1ccc2sc(N(CCN3CCOCC3)C(=O)c3ccc(SC)cc3)nc2c1,train,5,0,1,339598
pos,POS-C019194,COc1ccc2sc(N(Cc3ccco3)C(C)=O)nc2c1,train,8,0,1,87979
pos,POS-C019195,COc1ccc2sc(N3CCC(N4CC(=O)N(C5CC5)C4=O)CC3)nc2c1,train,8,0,1,260341
pos,POS-C019197,COc1ccc2sc(N3CCN(c4ccccn4)CC3)nc2c1,train,8,0,1,172880
pos,POS-C019198,COc1ccc2sc(NC(=O)c3cc(C)c(F)cn3)nc2c1,train,5,0,1,83731
pos,POS-C019200,COc1cccc(-c2[nH]c3ccccc3c2C2CCC(=O)N2C)c1,train,13,0,2,282210
pos,POS-C019202,COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F,train,15,0,1,410256
pos,POS-C019205,COc1cccc(-c2cc(-c3ccccc3)nc3ncnc(N)c23)c1,train,5,0,1,275668
pos,POS-C019206,COc1cccc(-c2cc(-c3cccs3)c(C#N)c(=O)[nH]2)c1,train,5,0,1,156891
pos,POS-C019208,COc1cccc(-c2cc(=O)n3[nH]c(-c4ccccc4)nc3n2)c1,train,8,0,1,200659
pos,POS-C019209,COc1cccc(-c2cc(C(=O)N(C)C3CN(c4ccc(C)nn4)C3)n(C)n2)c1,train,8,0,1,318864
pos,POS-C019212,COc1cccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c1,train,8,0,1,481950
pos,POS-C019213,COc1cccc(-c2cc(C(=O)Nc3cc(CO)ccc3C)[nH]n2)c1,train,5,0,1,533479
pos,POS-C019214,COc1cccc(-c2cc(C(=O)Nc3cnn(CC(N)=O)c3)[nH]n2)c1,train,5,0,1,128955
pos,POS-C019217,COc1cccc(-c2cc(CNC(=O)c3cc(Cl)ccc3OC)no2)c1,train,8,0,1,242956
pos,POS-C019218,COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1,train,8,0,1,477658
pos,POS-C019219,COc1cccc(-c2cc(F)ccc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1,train,8,0,1,277627
pos,POS-C019220,COc1cccc(-c2cc(NC(=O)C3CCOCC3)n(C)n2)c1,train,8,0,1,183204
pos,POS-C019221,COc1cccc(-c2cc(NC(=O)c3cccc(-n4cccn4)n3)n(C)n2)c1,train,8,0,1,278540
pos,POS-C019227,COc1cccc(-c2cc3nc(SCCN4CCCC4)n(C4CC4)c(=O)c3s2)c1,train,8,0,1,339401
pos,POS-C019228,COc1cccc(-c2ccc(=O)n(Cc3cc(C)ccc3C)n2)c1,train,8,0,1,282352
pos,POS-C019229,COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1,train,5,0,1,277778
pos,POS-C019230,COc1cccc(-c2ccc(SCc3ccncc3)nn2)c1,train,8,0,1,162554
pos,POS-C019231,COc1cccc(-c2ccc([C@@H](Oc3cc(-c4ccc(C[C@H](N)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1,train,8,0,1,397923
pos,POS-C019232,COc1cccc(-c2cn(CC(=O)NCc3ccc(C)c(C)c3)nc2N2CCOCC2)c1,train,8,0,1,379962
pos,POS-C019235,COc1cccc(-c2cn3c(n2)N(C(=O)c2ccco2)CCC3)c1,train,6,0,1,207465
pos,POS-C019237,COc1cccc(-c2cn3nc(C4CCCCC4)sc3n2)c1,train,12,0,1,176588
pos,POS-C019239,COc1cccc(-c2nc(-c3ccncc3)no2)c1F,train,8,0,1,55525
pos,POS-C019240,COc1cccc(-c2nc(=O)c3ccccc3[nH]2)c1,train,6,0,1,83987
pos,POS-C019241,COc1cccc(-c2nc(C(=O)N3CCOCC3(C)C)c(C)[nH]2)c1,train,8,0,1,228221
pos,POS-C019242,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](CCSC)C(=O)O)s2)c1,train,8,0,1,180516
pos,POS-C019243,COc1cccc(-c2nc(C)c(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)s2)c1,train,7,0,1,541687
pos,POS-C019246,COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cs2)c1,train,8,0,1,350069
pos,POS-C019248,COc1cccc(-c2nc(COC(=O)c3nnn(-c4ccc(C)c(F)c4)c3C)c(C)o2)c1OC,train,8,0,1,364581
pos,POS-C019250,COc1cccc(-c2nc3c(c(S(C)(=O)=O)nn3-c3ccccc3)c(=O)[nH]2)c1OC,train,8,0,1,278439
pos,POS-C019251,COc1cccc(-c2nn3c(-c4cccs4)nnc3s2)c1,train,4,0,1,55751
pos,POS-C019252,COc1cccc(-c2nnc(-c3ccc(Br)o3)o2)c1,train,8,0,1,54477
pos,POS-C019253,COc1cccc(-c2nnc(NC(=O)c3ccnn3C(C)C)o2)c1,train,8,0,1,132021
pos,POS-C019254,COc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1,train,5,0,1,485839
pos,POS-C019255,COc1cccc(-c2nnc3sc(-c4cccnc4)nn23)c1,train,8,0,1,82942
pos,POS-C019256,COc1cccc(-c2noc(-c3cccc4c3oc(=O)n4C)n2)c1,train,5,0,1,158068
pos,POS-C019257,COc1cccc(-c2noc(C3CCCN3C(=O)Nc3cc(C)cc(C)c3)n2)c1,train,8,0,1,338192
pos,POS-C019258,COc1cccc(-c2noc(C3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)n2)c1OC,train,5,0,1,339799
pos,POS-C019259,COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,train,16,0,1,457531
pos,POS-C019260,COc1cccc(-c2noc(N3CCC[C@H]3C(=O)O)n2)c1,train,5,0,1,64259
pos,POS-C019264,COc1cccc(-n2ccc(C(=O)O)n2)c1,train,6,0,1,10827
pos,POS-C019265,COc1cccc(-n2nc3c(=O)n(CC(=O)c4ccc(Br)cc4)nc(C)c3c2C)c1,train,5,0,1,329821
pos,POS-C019267,COc1cccc(/C=N/N2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)c1,train,6,0,1,344691
pos,POS-C019268,COc1cccc(/C=N/NC(=O)C(C)n2nnc3ccccc32)c1,train,5,0,1,168986
pos,POS-C019271,COc1cccc(/C=N/NC(=O)c2nc3nc(C)cc(C)n3n2)c1,train,5,0,1,516955
pos,POS-C019273,COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OCc1cccc(Cl)c1,train,5,0,1,306364
pos,POS-C019274,COc1cccc(/C=N/Nc2ccccc2C(=O)O)c1OCc1ccccc1,train,8,0,1,331649
pos,POS-C019276,COc1cccc(C(=O)CSc2nnc(-c3ccc(F)cc3)n2CC2CCCO2)c1,train,8,0,1,333778
pos,POS-C019278,COc1cccc(C(=O)Cn2cnc3sc(C)c(C)c3c2=O)c1,train,8,0,1,466572
pos,POS-C019279,COc1cccc(C(=O)N(C(=O)c2cccc(OC)c2)c2c(C)n(C)n(-c3ccccc3)c2=O)c1,train,8,0,1,391446
pos,POS-C019280,COc1cccc(C(=O)N(C)Cc2ccn(-c3ccccc3)n2)c1F,train,8,0,1,245624
pos,POS-C019281,COc1cccc(C(=O)N(CCn2cccn2)c2nc3c(Cl)cccc3s2)c1OC,train,8,0,1,306395
pos,POS-C019282,COc1cccc(C(=O)N(Cc2ccccc2)c2ccccn2)c1,train,8,0,1,481958
pos,POS-C019284,COc1cccc(C(=O)N2CC(C)C(=O)Nc3ccccc32)c1,train,5,0,1,210292
pos,POS-C019285,COc1cccc(C(=O)N2CC(Cn3cc(Br)cn3)C2)c1OC,train,7,0,1,133117
pos,POS-C019287,COc1cccc(C(=O)N2CCC3(CC2)CNC(=O)C3)c1OC,train,5,0,1,187092
pos,POS-C019288,COc1cccc(C(=O)N2CCCC(Oc3cccnn3)C2)c1OC,train,5,0,1,221644
pos,POS-C019289,COc1cccc(C(=O)N2CCCC(c3cncn3C)C2)c1,train,5,0,1,183151
pos,POS-C019293,COc1cccc(C(=O)N2CCN(c3ccc(C(F)(F)F)nn3)CC2)c1OC,train,7,0,1,212992
pos,POS-C019295,COc1cccc(C(=O)N2c3ccccc3NC(=O)CC2C)c1,train,13,0,1,210179
pos,POS-C019296,COc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1,train,5,0,1,74699
pos,POS-C019298,COc1cccc(C(=O)NC(c2ccccc2)C2CCCC2)c1,train,8,0,1,290958
pos,POS-C019299,COc1cccc(C(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1OC,train,8,0,1,545901
pos,POS-C019300,COc1cccc(C(=O)NC2CCc3nc[nH]c3C2)c1,train,8,0,1,96187
pos,POS-C019301,COc1cccc(C(=O)NCC(=O)N2CCC(c3c[nH]c4ncccc34)CC2)c1,train,8,0,1,338171
pos,POS-C019302,COc1cccc(C(=O)NCC(=O)N2CCCCC2c2nnc(C3CCC3)o2)c1,train,8,0,1,322126
pos,POS-C019304,COc1cccc(C(=O)NCC(=O)NC2CCc3cn[nH]c3C2)c1,train,8,0,1,469275
pos,POS-C019305,COc1cccc(C(=O)NCC(=O)NCC2CCN(c3ccncc3)CC2)c1,train,8,0,1,321994
pos,POS-C019306,COc1cccc(C(=O)NCC(OC)c2cc3ccccc3o2)c1,train,5,0,1,250958
pos,POS-C019309,COc1cccc(C(=O)NCC2CCCN2c2nccs2)c1,train,8,0,1,138105
pos,POS-C019311,COc1cccc(C(=O)NCCC(CCO)c2cccs2)c1OC,train,8,0,1,475981
pos,POS-C019313,COc1cccc(C(=O)NCCCNC(=O)c2ccncc2)c1,train,5,0,1,175724
pos,POS-C019314,COc1cccc(C(=O)NCCNC(=O)c2cnccn2)c1,train,5,0,1,457565
pos,POS-C019315,COc1cccc(C(=O)NCCS(=O)(=O)NCc2ccc(F)cc2)c1,train,5,0,1,174816
pos,POS-C019317,COc1cccc(C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)c1OC,train,8,0,1,306387
pos,POS-C019319,COc1cccc(C(=O)NCc2cc(-c3ccoc3)cs2)c1OC,train,8,0,1,208349
pos,POS-C019321,COc1cccc(C(=O)NCc2nc(C)cc(N3CCCC3)n2)c1,train,8,0,1,225586
pos,POS-C019322,COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C,train,5,0,1,343045
pos,POS-C019323,COc1cccc(C(=O)N[C@@H]2CC(Cn3ccnc3)C[C@H]2O)n1,train,8,0,1,143647
pos,POS-C019326,COc1cccc(C(=O)Nc2c3c(nn2-c2cc(C)cc(C)c2)CSC3)c1OC,train,8,0,1,336221
pos,POS-C019327,COc1cccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)c1OC,train,5,0,1,228769
pos,POS-C019328,COc1cccc(C(=O)Nc2ccc(-c3nnc(C)o3)cc2)c1OC,train,8,0,1,207663
pos,POS-C019332,COc1cccc(C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)c1OC,train,5,0,1,330885
pos,POS-C019334,COc1cccc(C(=O)Nc2ccc3ncsc3c2)c1OC,train,8,0,1,121195
pos,POS-C019335,COc1cccc(C(=O)Nc2cccc(-c3ccccc3)c2)c1,train,8,0,1,276934
pos,POS-C019336,COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1,train,8,0,1,496705
pos,POS-C019337,COc1cccc(C(=O)Nc2ccccc2NC(=O)c2cccc(OC)c2)c1,train,8,0,1,331688
pos,POS-C019338,COc1cccc(C(=O)Nc2nnc(C3CC3)s2)c1OC,train,8,0,1,64178
pos,POS-C019339,COc1cccc(C(=O)Nc2oc3ccccc3c(=O)c2-c2ccccc2)c1,train,5,0,1,546708
pos,POS-C019340,COc1cccc(C(=O)OCc2cc(-c3ccc4c(c3)OCCO4)on2)c1OC,train,5,0,1,307713
pos,POS-C019341,COc1cccc(C(=O)Oc2cccc(N3C(=O)C4C5CCC(C5)C4C3=O)c2)c1,train,5,0,1,350389
pos,POS-C019343,COc1cccc(C(=O)c2c(N)sc3c2CCC(C)C3)c1OC,train,6,0,1,222798
pos,POS-C019344,COc1cccc(C(C)C(=O)N2CCc3[nH]ncc3C2)c1,train,5,0,1,137806
pos,POS-C019345,COc1cccc(C(C)N2CCN(C(=O)c3cnnn3C)CC2)c1,train,8,0,1,191198
pos,POS-C019346,COc1cccc(C(C2C(=O)N(c3ccccc3)N=C2C)C2C(=O)N(c3ccccc3)N=C2C)c1OC,train,8,0,1,402267
pos,POS-C019348,COc1cccc(C(CNC(=O)N2CCC(C)(C(=O)O)CC2)OC)c1,train,5,0,1,235009
pos,POS-C019349,COc1cccc(C(CNC(=O)Nc2cccs2)OC)c1,train,5,0,1,99337
pos,POS-C019350,COc1cccc(C(CNC(=O)c2cc3ccccc3[nH]2)OC)c1,train,5,0,1,252780
pos,POS-C019351,COc1cccc(C(CNC(=O)c2cccc3ccccc23)OC)c1,train,8,0,1,311934
pos,POS-C019354,COc1cccc(C(O)C(=O)N2CCc3cn[nH]c3C2)c1,train,5,0,1,96588
pos,POS-C019356,COc1cccc(C(O)CN(Cc2ccccc2)C(=O)Cn2cnc3c(cnn3C)c2=O)c1,train,5,0,1,366737
pos,POS-C019357,COc1cccc(C(O)CNC(=O)NC(C)c2cccc(OC)c2)c1,train,5,0,1,264336
pos,POS-C019358,COc1cccc(C2(NC(=O)C3CCCc4c(O)cccc43)CC2)c1,train,5,0,1,316518
pos,POS-C019359,COc1cccc(C2(NC(=O)CCn3c(=O)[nH]c(=O)c4ccccc43)CC2)c1,train,5,0,1,311286
pos,POS-C019360,COc1cccc(C2(c3noc(C(F)(F)c4ccccc4OCC(=O)N(C)C)n3)CC2)c1,train,8,0,1,351983
pos,POS-C019362,COc1cccc(C2=NN(C(N)=S)C(c3ccccc3)C2)c1,train,8,0,1,168517
pos,POS-C019363,COc1cccc(C2C(C(=O)O)CC(=O)N2C)c1,train,8,0,1,44615
pos,POS-C019365,COc1cccc(C2C3=C(COC3=O)Nc3c2c(=O)n(C)c(=O)n3C)c1OC,train,5,0,1,249796
pos,POS-C019366,COc1cccc(C2CC(c3cccs3)=NN2C(=O)CSc2ncccn2)c1OC,train,8,0,1,309137
pos,POS-C019368,COc1cccc(C2CCCN2C(=O)NCc2cnn(C)c2)c1,train,5,0,1,187783
pos,POS-C019369,COc1cccc(C2CCCN2Cc2cc(C(=O)O)co2)c1,train,8,0,1,468844
pos,POS-C019370,COc1cccc(C2CCCN2S(=O)(=O)c2cnn(CC(=O)O)c2)c1,train,5,0,1,139557
pos,POS-C019371,COc1cccc(C2CCCN2c2nc(C)nc3c2cnn3C)c1,train,8,0,1,221910
pos,POS-C019372,COc1cccc(C2CCN(C(=O)NC3CCC(O)CC3)CC2)c1,train,8,0,1,271223
pos,POS-C019373,COc1cccc(C2CCN(C(=O)NCc3nc(N(C)C)no3)CC2)c1,train,8,0,1,234018
pos,POS-C019374,COc1cccc(C2CCN(c3ncnc4ccccc34)C2)c1OC,train,8,0,1,284845
pos,POS-C019376,COc1cccc(C2N=C(Nc3ccc(C)cc3C)Nc3nc(C)cc(=O)n32)c1,train,7,0,1,336556
pos,POS-C019377,COc1cccc(C=NNC(=O)COc2ccc(Cl)cc2)c1OCc1ccccc1,train,8,0,1,546885
pos,POS-C019378,COc1cccc(C=NNC(=O)c2c(C)nc3sccn23)c1,train,8,0,1,88335
pos,POS-C019380,COc1cccc(CC(=O)N(C)C2CN(c3ccc(C)nn3)C2)c1,train,8,0,1,225562
pos,POS-C019381,COc1cccc(CC(=O)N2CCC(N3CCC(Oc4ccccc4F)CC3)CC2)c1,train,8,0,1,380577
pos,POS-C019382,COc1cccc(CC(=O)N2CCC(Oc3cc(C)oc(=O)c3)C2)c1,train,5,0,1,257793
pos,POS-C019384,COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1,train,8,0,1,492470
pos,POS-C019385,COc1cccc(CC(=O)NC2CCC(C(=O)O)CC2)c1,train,5,0,1,147337
pos,POS-C019386,COc1cccc(CC(=O)NCC(C)(O)CCc2ccccc2)c1,train,5,0,1,295974
pos,POS-C019387,COc1cccc(CC(=O)NCC(c2ccco2)c2cccs2)c1,train,5,0,1,250711
pos,POS-C019389,COc1cccc(CC(=O)N[C@@H]2c3ccccc3C[C@@H]2O)c1,train,5,0,1,215439
pos,POS-C019390,COc1cccc(CC(=O)Nc2cc(C)c(C)nn2)c1,train,8,0,1,96239
pos,POS-C019391,COc1cccc(CC(=O)Nc2ccc(-c3ccn[nH]3)cc2)c1,train,8,0,1,207051
pos,POS-C019392,COc1cccc(CC(=O)Nc2cnn(C)c(=O)c2N2CCOCC2)c1,train,5,0,1,226062
pos,POS-C019393,COc1cccc(CC(=O)Nc2cnn(C3CCCC3)c2C)c1,train,8,0,1,227406
pos,POS-C019397,COc1cccc(CC2CCCN2C(=O)c2cncc(C(=O)O)c2)c1,train,8,0,1,252952
pos,POS-C019399,COc1cccc(CC2NC(=O)N(C3CCOC3C)C2=O)c1,train,5,0,1,142817
pos,POS-C019401,COc1cccc(CCC(=O)N(C)Cc2cccnc2OC)c1,train,8,0,1,224508
pos,POS-C019402,COc1cccc(CCC(=O)N2CCC(c3n[nH]c(C)n3)CC2)c1,train,5,0,1,476613
pos,POS-C019403,COc1cccc(CCC(=O)N2CCC(n3cc(C(=O)O)cn3)CC2)c1OC,train,5,0,1,295200
pos,POS-C019405,COc1cccc(CCC(=O)NC2CCC(=O)NC2=O)c1,train,5,0,1,99531
pos,POS-C019406,COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,train,5,0,1,483410
pos,POS-C019409,COc1cccc(CCCNC(=O)N2CCN(C(=O)C(C)(C)C)CC2)c1,train,8,0,1,301646
pos,POS-C019413,COc1cccc(CCNC(=O)N2CCN(C3CC4CCC(C3)N4C)CC2)c1,train,8,0,1,346724
pos,POS-C019415,COc1cccc(CCNC(=O)Nc2c[nH]c3ccccc23)c1,train,5,0,1,473840
pos,POS-C019417,COc1cccc(CCNC(=O)c2nccc(C(F)(F)F)n2)c1,train,8,0,1,87504
pos,POS-C019419,COc1cccc(CCNc2cc(-n3ccnc3C)ncn2)c1,train,6,0,1,177097
pos,POS-C019420,COc1cccc(CCNc2ncc(Br)cn2)c1,train,8,0,1,40891
pos,POS-C019422,COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,train,16,0,1,371211
pos,POS-C019424,COc1cccc(CN(C)C(=O)c2[nH]ncc2C)c1,train,5,0,1,68655
pos,POS-C019425,COc1cccc(CN(C)C(=O)c2cc(C3CC3)nc3onc(C)c23)c1,train,8,0,1,482724
pos,POS-C019427,COc1cccc(CN2C(=O)C3CCCC3=Nc3cc(C)c(C)cc32)c1,train,8,0,1,337466
pos,POS-C019428,COc1cccc(CN2CC(Oc3ccnc(C)c3)C2)c1OC,train,5,0,1,224551
pos,POS-C019429,COc1cccc(CN2CCC(c3nnc(-c4ccsc4)o3)CC2)c1,train,16,0,2,256191
pos,POS-C019430,COc1cccc(CN2CCC3CN(c4ccccn4)CC32)c1Cl,train,8,0,1,534655
pos,POS-C019431,COc1cccc(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1,train,8,0,1,464437
pos,POS-C019432,COc1cccc(CN2CCN(Cc3ccccc3)C(=O)C2)c1,train,8,0,1,259031
pos,POS-C019433,COc1cccc(CN2CCN(Cc3cccnc3)CC2)c1OC,train,8,0,1,266911
pos,POS-C019434,COc1cccc(CN2CCNC(=O)C2CC(=O)O)c1OC,train,8,0,1,106185
pos,POS-C019436,COc1cccc(CNC(=O)C2(C)CCCN(C(=O)Nc3ccc4c(c3)OCCO4)C2)c1,train,8,0,1,369437
pos,POS-C019438,COc1cccc(CNC(=O)C2CCC(=O)NC2)c1,train,5,0,1,71595
pos,POS-C019440,COc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)c1,train,5,0,1,232003
pos,POS-C019441,COc1cccc(CNC(=O)CCNc2cnc3cnccn23)c1,train,8,0,1,177528
pos,POS-C019442,COc1cccc(CNC(=O)CN2CCC3(CC2)N=C(c2ccc(C)c(C)c2)C(=O)N3)c1,train,8,0,1,379987
pos,POS-C019443,COc1cccc(CNC(=O)COc2cccc3c2OC(C)(C)C3)c1,train,8,0,1,291424
pos,POS-C019444,COc1cccc(CNC(=O)CSc2ncc(-c3ccc(F)cc3)o2)c1,train,8,0,1,243489
pos,POS-C019445,COc1cccc(CNC(=O)CSc2nccn(-c3ccc(C)c(F)c3)c2=O)c1,train,5,0,1,541664
pos,POS-C019446,COc1cccc(CNC(=O)Cc2cccc(O)c2)c1,train,5,0,1,132525
pos,POS-C019447,COc1cccc(CNC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)c1OC,train,5,0,1,398112
pos,POS-C019448,COc1cccc(CNC(=O)Cn2nc(-c3cc(OC)c(OC)c(OC)c3)ccc2=O)c1,train,8,0,1,355035
pos,POS-C019450,COc1cccc(CNC(=O)N2CCC(C(=O)NCc3ccc(F)cc3)CC2)c1,train,8,0,1,340652
pos,POS-C019451,COc1cccc(CNC(=O)N2CCN(C(=O)N(C)Cc3ccccc3)CC2)c1,train,8,0,1,343389
pos,POS-C019456,COc1cccc(CNC(=O)c2nc3scc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1,train,5,0,1,363143
pos,POS-C019460,COc1cccc(CNCCN2CCOCC2)c1OCC(N)=O,train,8,0,1,153601
pos,POS-C019461,COc1cccc(CNCc2ccc(C(=O)O)cc2)c1OCc1ccccc1F,train,8,0,1,350900
pos,POS-C019462,COc1cccc(CNCc2cccnc2)c1OCC(N)=O,train,8,0,1,138580
pos,POS-C019464,COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,train,5,0,1,486027
pos,POS-C019465,COc1cccc(CNc2ccc3c(c2)C(=O)NCC3)c1F,train,5,0,1,166807
pos,POS-C019466,COc1cccc(CNc2ccc3c4c(cccc24)CC3)c1OC,train,8,0,1,542042
pos,POS-C019470,COc1cccc(CSc2nc3nccnc3c(=O)n2CCc2c[nH]c3ccccc23)c1,train,5,0,1,363206
pos,POS-C019474,COc1cccc(Cn2cnc3c2CCNC32CCOCC2)c1Cl,train,5,0,1,223350
pos,POS-C019475,COc1cccc(Cn2nc(C)c3cnn(C(C)(C)C)c3c2=O)c1,train,8,0,1,225594
pos,POS-C019476,COc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCC(C)CC4)cn3c2=O)c1,train,8,0,1,539984
pos,POS-C019479,COc1cccc(N2C(=O)CC(N3CCN(C)CC3)C2=O)c1,train,8,0,1,145658
pos,POS-C019480,COc1cccc(N2C(=O)CN(C3CCCCCC3)C3CS(=O)(=O)CC32)c1,train,5,0,1,298987
pos,POS-C019482,COc1cccc(N2CC(C(=O)N3CCC(c4ccc5cccnc5n4)CC3)CC2=O)c1,train,8,0,1,377406
pos,POS-C019485,COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1,train,5,0,1,364275
pos,POS-C019486,COc1cccc(N2CC(NC(=O)NCc3ccco3)CC2=O)c1,train,5,0,1,176429
pos,POS-C019488,COc1cccc(N2CC3CC2CN3C(=O)OC(C)(C)C)c1,train,13,0,1,192511
pos,POS-C019490,COc1cccc(N2CCN(C(=O)CCC3CCNCC3)CC2)c1,train,5,0,1,271824
pos,POS-C019491,COc1cccc(N2CCN(C(=O)CCn3ccn4nc(-c5ccc(C)c(C)c5)cc4c3=O)CC2)c1,train,4,0,1,399107
pos,POS-C019492,COc1cccc(N2CCN(C(=O)c3[nH]ncc3C)CC2)c1,train,8,0,1,519204
pos,POS-C019493,COc1cccc(N2CCN(C(=O)c3c[nH]c(=O)cc3OC)CC2)c1,train,8,0,1,221566
pos,POS-C019494,COc1cccc(N2CCN(C(=O)c3cccc(=O)[nH]3)CC2)c1,train,5,0,1,175489
pos,POS-C019496,COc1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1,train,13,0,1,194811
pos,POS-C019501,COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)[nH]n4)sc3C)CC2)c1,train,8,0,1,284297
pos,POS-C019503,COc1cccc(N2CCN(c3cc(C4CCC4)ncn3)CC2)c1,train,8,0,1,264847
pos,POS-C019505,COc1cccc(N2CCN(c3nc(C(C)C)ns3)CC2)c1,train,8,0,1,149691
pos,POS-C019506,COc1cccc(N2CCN(c3nc4ccccc4n3C)CC2)c1,train,8,0,1,259724
pos,POS-C019507,COc1cccc(N2CCN(c3nc4cnccc4s3)CC2)c1,train,6,0,1,172933
pos,POS-C019510,COc1cccc(N2CCNCC2)c1,train,8,0,1,17334
pos,POS-C019511,COc1cccc(N2CCc3c(C)nc4c(F)cccc4c32)c1,train,5,0,1,243408
pos,POS-C019513,COc1cccc(NC(=O)/C=C/c2ccc(Cl)cc2)c1,train,5,0,1,120295
pos,POS-C019519,COc1cccc(NC(=O)CNC(=O)c2cc3c(s2)CCCC3)c1,train,5,0,1,217572
pos,POS-C019520,COc1cccc(NC(=O)CSc2nc(=O)cc(N)[nH]2)c1,train,5,0,1,451543
pos,POS-C019521,COc1cccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2ccc(OC)c(OC)c2)c1,train,8,0,1,369711
pos,POS-C019522,COc1cccc(NC(=O)N2C3CCC2CC2(C3)CN(C)C(=O)CO2)c1OC,train,8,0,1,298042
pos,POS-C019523,COc1cccc(NC(=O)N2CC3CCCC3(COc3ncc(F)cn3)C2)c1,train,8,0,1,289148
pos,POS-C019525,COc1cccc(NC(=O)N2CCC(S(=O)(=O)c3ccc(F)cc3)CC2)c1OC,train,5,0,1,289067
pos,POS-C019526,COc1cccc(NC(=O)N2CCC(c3cccs3)C2)c1,train,8,0,1,134738
pos,POS-C019527,COc1cccc(NC(=O)N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)c1OC,train,8,0,1,315285
pos,POS-C019528,COc1cccc(NC(=O)N2CCCC(N(C)c3ncnc(C(C)C)c3F)C2)c1,train,8,0,1,543713
pos,POS-C019529,COc1cccc(NC(=O)N2CCCC2Cn2cncn2)c1,train,5,0,1,103807
pos,POS-C019532,COc1cccc(NC(=O)NC2CC3CCC(C2)N3C2CCOCC2)c1OC,train,7,0,1,326448
pos,POS-C019533,COc1cccc(NC(=O)NC2CCCc3nn(C)cc32)c1,train,5,0,1,519244
pos,POS-C019534,COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,train,8,0,1,542865
pos,POS-C019535,COc1cccc(NC(=O)NCC(C)(O)c2ccco2)c1OC,train,5,0,1,143110
pos,POS-C019536,COc1cccc(NC(=O)NCC(c2ccco2)c2ccco2)c1,train,8,0,1,210980
pos,POS-C019537,COc1cccc(NC(=O)NCC2(c3cccs3)CC2)c1,train,8,0,1,134730
pos,POS-C019538,COc1cccc(NC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)c1OC,train,5,0,1,286543
pos,POS-C019540,COc1cccc(NC(=O)NCCn2nc(-c3ccsc3)cc2C2CC2)c1OC,train,8,0,1,318512
pos,POS-C019541,COc1cccc(NC(=O)Nc2cc(-c3cn4ccccc4n3)ccc2C)c1,train,8,0,1,331853
pos,POS-C019542,COc1cccc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)C(C)(C)CO3)c1OC,train,8,0,1,320242
pos,POS-C019543,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2COc3ccccc3O2)c1,train,5,0,1,375742
pos,POS-C019544,COc1cccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,train,5,0,1,550205
pos,POS-C019545,COc1cccc(NC(=O)c2cn(CC(C)C)nc2OCC(C)C)c1,train,8,0,1,536474
pos,POS-C019547,COc1cccc(NC(=O)c2nn(C)cc2I)c1,train,8,0,1,505408
pos,POS-C019550,COc1cccc(NCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1,train,15,0,1,329778
pos,POS-C019554,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1,train,5,0,1,391748
pos,POS-C019556,COc1cccc(Nc2cc(C)c(C#N)c3nc4ccccc4n23)c1,train,6,0,1,275649
pos,POS-C019557,COc1cccc(Nc2nc(N3CCN(c4ccccc4OC)CC3)nc3c2cnn3C)c1,train,8,0,1,368409
pos,POS-C019558,COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1,train,6,0,1,287639
pos,POS-C019559,COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1,train,6,0,1,541782
pos,POS-C019561,COc1cccc(Nc2ncc3c(n2)CCN(Cc2cc(Br)cs2)C3)c1,train,5,0,1,533282
pos,POS-C019563,COc1cccc(O)c1-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1,train,8,0,1,247957
pos,POS-C019564,COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12,train,5,0,1,498556
pos,POS-C019566,COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1,train,5,0,1,362690
pos,POS-C019567,COc1cccc(OC)c1C(=O)CCc1ccc(O)cc1,train,8,0,1,173581
pos,POS-C019568,COc1cccc(OC)c1C(=O)N1CCC(c2cccc(F)c2)C1,train,8,0,1,479459
pos,POS-C019569,COc1cccc(OC)c1C(=O)NC(=S)NCc1ccco1,train,5,0,1,93805
pos,POS-C019570,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(-c2nc3ccccc3o2)c(O)c1,train,5,0,1,348692
pos,POS-C019573,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccnc1,train,8,0,1,90780
pos,POS-C019574,COc1cccc(OC)c1C(=O)NCCC(c1ccccc1)c1ccccc1,train,6,0,1,366840
pos,POS-C019577,COc1cccc(OC)c1C(=O)NCc1ccc2c(c1)OCO2,train,8,0,1,523445
pos,POS-C019579,COc1cccc(OC)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,train,13,0,1,180617
pos,POS-C019581,COc1cccc(OC)c1C(=O)Nc1ccccc1-n1cccc1,train,5,0,1,246441
pos,POS-C019582,COc1cccc(OC)c1C(=O)Nc1cnn(-c2ccccc2)c1C,train,8,0,1,533461
pos,POS-C019584,COc1cccc(OC)c1C(=O)O,train,5,0,1,439805
pos,POS-C019585,COc1cccc(OC)c1C(=O)Oc1cccc2ccc(C)nc12,train,16,0,1,244342
pos,POS-C019586,COc1cccc(OC)c1CCC(=O)c1ccc(O)cc1,train,8,0,1,173589
pos,POS-C019587,COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1,train,8,0,1,481147
pos,POS-C019588,COc1cccc(OCC(=O)N2CCN(C)c3ccccc3C2)c1,train,8,0,1,259049
pos,POS-C019589,COc1cccc(OCC(=O)NCC(O)C2CCCCC2)c1,train,13,0,2,195234
pos,POS-C019590,COc1cccc(OCC(=O)NCC(c2cccs2)N2CCOCC2)c1,train,8,0,1,535658
pos,POS-C019591,COc1cccc(OCC(=O)Nc2ccc3c(c2)N(CCC(C)C)C(=O)C(C)(C)CO3)c1,train,8,0,1,495449
pos,POS-C019594,COc1cccc(OCC(O)CNC(C)c2ccccc2)c1,train,8,0,1,531283
pos,POS-C019595,COc1cccc(OCC2CCCN(C(=O)c3ccccc3)C2)n1,train,8,0,1,259158
pos,POS-C019597,COc1cccc(OCCOc2ccc3c(C)cc(=O)oc3c2)c1,train,5,0,1,247786
pos,POS-C019598,COc1cccc(OCc2nc(CC(=O)NC3CCCCC3)no2)c1,train,5,0,1,531054
pos,POS-C019599,COc1cccc(OCc2nn3c(-c4ccco4)nnc3s2)c1,train,8,0,1,84388
pos,POS-C019600,COc1cccc(Oc2c(C)nc(N)nc2-c2ccc(OC)cc2O)c1,train,8,0,1,533802
pos,POS-C019601,COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)c1,train,8,0,1,357014
pos,POS-C019602,COc1cccc(Oc2ccc(C(=O)NC3(CCO)CCOCC3)nc2)c1,train,8,0,1,292698
pos,POS-C019603,COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(O)c(OC)c2)c1,train,5,0,1,329087
pos,POS-C019604,COc1cccc(Oc2nccnc2N2CCC(C(=O)NCCC3=CCCCC3)CC2)c1,train,7,0,1,381169
pos,POS-C019605,COc1cccc(Oc2ncnc3sc4c(c23)CCCCC4)c1,train,6,0,1,210015
pos,POS-C019606,COc1cccc(S(=O)(=O)N2CCC(CCC(=O)O)CC2)c1,train,5,0,1,109740
pos,POS-C019607,COc1cccc(S(=O)(=O)N2CCC(c3cccs3)C2)c1,train,5,0,1,97857
pos,POS-C019608,COc1cccc(S(=O)(=O)N2CCCC(n3cnc4ccccc4c3=O)C2)c1,train,5,0,1,482894
pos,POS-C019609,COc1cccc(S(=O)(=O)N2C[C@H](c3cn(C)cn3)[C@@H](N)C2)c1,train,8,0,1,106705
pos,POS-C019610,COc1cccc(S(=O)(=O)NCC(=O)N2CCCCC2C)c1,train,5,0,1,110759
pos,POS-C019611,COc1cccc(S(=O)(=O)NCC(=O)N2CCCCCC2)c1,train,8,0,1,110725
pos,POS-C019612,COc1cccc(SCC(=O)Nc2nccs2)c1OC,train,8,0,1,42244
pos,POS-C019614,COc1cccc([C@@H](C)NCCCc2ccccc2Cl)c1,train,8,0,1,223502
pos,POS-C019615,COc1cccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C(F)(F)F)c1,train,5,0,1,373938
pos,POS-C019617,COc1cccc2[nH]cc(CC(=O)N3CCOCC3(C)C)c12,train,8,0,1,186736
pos,POS-C019618,COc1cccc2[nH]cc(CC(=O)O)c12,train,5,0,1,12070
pos,POS-C019620,COc1cccc2c(=O)cc(C)n(CC(=O)Nc3ccccc3)c12,train,5,0,1,246397
pos,POS-C019621,COc1cccc2c(C(=O)N3CC(F)(CO)C3)cnn12,train,5,0,1,41737
pos,POS-C019622,COc1cccc2c(C(=O)N3CCCCC3)n[nH]c12,train,8,0,1,68668
pos,POS-C019623,COc1cccc2c(C(=O)O)cnn12,train,8,0,1,445758
pos,POS-C019624,COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,train,7,0,1,472486
pos,POS-C019625,COc1cccc2c(N3CCC[C@H](O)C3)nccc12,train,8,0,1,99042
pos,POS-C019626,COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12,train,6,0,1,349439
pos,POS-C019627,COc1cccc2c(N[C@@H]3CC(Cn4ccnc4)C[C@H]3O)ncnc12,train,8,0,1,474880
pos,POS-C019628,COc1cccc2c(Nc3ccc(S(N)(=O)=O)cc3)cc(C(=O)N3CCSCC3)nc12,train,6,0,1,314039
pos,POS-C019629,COc1cccc2c(SCC(=O)N3CC(C)OC(C)C3)nccc12,train,8,0,1,224645
pos,POS-C019630,COc1cccc2c(SCC(=O)Nc3ccc4c(c3)OCCO4)nccc12,train,8,0,1,537703
pos,POS-C019631,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,13,0,1,392953
pos,POS-C019632,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,13,0,1,392948
pos,POS-C019633,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]2CCCCO2)[C@H](C)O1,train,10,0,1,554401
pos,POS-C019634,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H]2[C@H](O[C@@H]3[C@@H](OC)OCCN32)[C@H](C)O1,train,5,0,1,498574
pos,POS-C019635,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O,train,5,0,1,306136
pos,POS-C019636,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,13,0,1,392912
pos,POS-C019637,COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)CC(C)(O)C3,train,8,0,1,275944
pos,POS-C019638,COc1cccc2c1C(C(=O)N1CCN(C(=O)Cc3ccccc3C)CC1)CC2,train,8,0,1,368606
pos,POS-C019639,COc1cccc2c1C(C(=O)NCc1cnn(CC3CCC3)c1)CC2,train,8,0,1,294778
pos,POS-C019640,COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(Cl)c2)CC1,train,4,0,1,547727
pos,POS-C019641,COc1cccc2c1CCC(NCCc1cccs1)C2,train,16,0,1,185784
pos,POS-C019642,COc1cccc2c1CCC2(N)C(=O)NCc1ccn(C(C)C)n1,train,10,0,1,476363
pos,POS-C019643,COc1cccc2c1CCC2(N)C(=O)Nc1ccn(C)n1,train,5,0,1,100080
pos,POS-C019644,COc1cccc2c1CCC2NC(=O)N1CCC[C@H]1CN1CCOCC1,train,8,0,1,300193
pos,POS-C019645,COc1cccc2c1CCCC(NC(=O)NCCc1cnn(C)c1)C2,train,8,0,1,268987
pos,POS-C019646,COc1cccc2c1CCN(C(=O)C1CC13CCS(=O)(=O)CC3)C2,train,5,0,1,475953
pos,POS-C019647,COc1cccc2c1CCN(C(=O)Nc1c(C)ccn(C)c1=O)C2,train,5,0,1,221030
pos,POS-C019648,COc1cccc2c1CCN(CC(=O)NCC(C)(C)N1CCOCC1)C2,train,8,0,1,301614
pos,POS-C019649,COc1cccc2c1CCN[C@@H]2C(=O)O,train,8,0,1,14906
pos,POS-C019652,COc1cccc2c1N(C(=O)COCc1cc(C)on1)CCC2,train,8,0,1,524647
pos,POS-C019653,COc1cccc2c1N(C(=O)c1csc(NC(C)=O)n1)CCC2,train,5,0,1,131029
pos,POS-C019654,COc1cccc2c1N(S(=O)(=O)c1ccc(Cl)cc1)C(C)(C)C=C2C,train,5,0,1,251445
pos,POS-C019655,COc1cccc2c1OC(C)C(=O)N(c1ccccc1F)C2,train,8,0,1,164453
pos,POS-C019656,COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,train,8,0,1,497385
pos,POS-C019657,COc1cccc2c1OCC(NC(=O)c1cc(=O)[nH]c3ccc(F)cc13)C2,train,8,0,1,276505
pos,POS-C019658,COc1cccc2c1OCC(NC(=O)c1cc(C)c(C(=O)O)o1)C2,train,5,0,1,169749
pos,POS-C019660,COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1,train,6,0,1,465503
pos,POS-C019661,COc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12,train,6,0,1,314271
pos,POS-C019662,COc1cccc2cc(-c3nnc(SCC(=O)Nc4ccccc4C(C)C)n3N)oc12,train,8,0,1,336671
pos,POS-C019663,COc1cccc2cc(C(=O)CC3(O)C(=O)N(C)c4ccc(Br)cc43)c(=O)oc12,train,5,0,1,303107
pos,POS-C019664,COc1cccc2cc(C(=O)N3CC(Cn4ccnc4C)C3)oc12,train,8,0,1,213897
pos,POS-C019666,COc1cccc2cc(C(=O)N3CC(n4nc(-c5ccncc5)ccc4=O)C3)oc12,train,5,0,1,329513
pos,POS-C019667,COc1cccc2cc(C(=O)N3CCC(c4ccsc4)CC3)oc12,train,5,0,1,250716
pos,POS-C019669,COc1cccc2cc(C(=O)N3CCN(CC(C)O)CC3)oc12,train,8,0,1,187237
pos,POS-C019670,COc1cccc2cc(C(=O)N3CCN(CC4CCCCN4C)CC3)oc12,train,8,0,1,325216
pos,POS-C019671,COc1cccc2cc(C(=O)NC(C)Cc3cccs3)oc12,train,8,0,1,169576
pos,POS-C019672,COc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12,train,5,0,1,468926
pos,POS-C019673,COc1cccc2cc(C(=O)NC3CN(c4cnccn4)C3)oc12,train,8,0,1,165172
pos,POS-C019674,COc1cccc2cc(C(=O)NCC(C)(O)CCSC)oc12,train,5,0,1,147490
pos,POS-C019676,COc1cccc2cc(C(=O)NCC(OC)c3cccc(F)c3)oc12,train,8,0,1,245913
pos,POS-C019679,COc1cccc2cc(C(=O)NCC3(O)CCOCC3)oc12,train,5,0,1,141018
pos,POS-C019680,COc1cccc2cc(C(=O)NCC3(c4ccsc4)CC3)oc12,train,8,0,1,208188
pos,POS-C019681,COc1cccc2cc(C(=O)NCCC(O)c3ccccc3)oc12,train,5,0,1,250997
pos,POS-C019682,COc1cccc2cc(C(=O)NCCc3ccsc3)oc12,train,8,0,1,125195
pos,POS-C019683,COc1cccc2cc(C(=O)NCCn3nc(-n4nc(C)cc4C)ccc3=O)oc12,train,8,0,1,311710
pos,POS-C019684,COc1cccc2cc(C(=O)NCCn3nc(C)c(-c4ccsc4)c3C)oc12,train,8,0,1,486802
pos,POS-C019687,COc1cccc2cc(C(=O)Nc3ccccc3SC)oc12,train,5,0,1,466260
pos,POS-C019688,COc1cccc2cc(C(N)=O)c(=NCc3ccccc3)oc12,train,8,0,1,204255
pos,POS-C019690,COc1cccc2cc3c(c(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)c12)C(C)OC3=O,train,8,0,1,496343
pos,POS-C019692,COc1cccc2ccn(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c12,train,8,0,1,231233
pos,POS-C019693,COc1cccc2ccn(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)c12,train,5,0,1,542184
pos,POS-C019694,COc1cccc2ccn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c12,train,5,0,1,531489
pos,POS-C019695,COc1cccc2ncnc(N3CCN(CC4CN(C(C)C)CCO4)CC3)c12,train,8,0,1,326506
pos,POS-C019696,COc1cccc2oc(-c3ccccc3)cc(=O)c12,train,8,0,1,460901
pos,POS-C019697,COc1cccc2oc(C(=O)O)cc(=O)c12,train,8,0,1,20315
pos,POS-C019698,COc1cccc2oc3cc4c(c(O)c3c(=O)c12)C1CCCC(C)(O4)O1,train,8,0,1,537845
pos,POS-C019699,COc1cccc2sc(N(C)CC(=O)Nc3ccc4c(c3)OCO4)nc12,train,8,0,1,207725
pos,POS-C019700,COc1cccc2sc(N(Cc3cccnc3)C(C)=O)nc12,train,8,0,1,124169
pos,POS-C019701,COc1cccc2sc(N(Cc3ccco3)C(=O)C3CC3)nc12,train,8,0,1,466588
pos,POS-C019702,COc1cccc2sc(N3CC(OC(=O)COc4ccc(F)cc4)C3)nc12,train,8,0,1,243538
pos,POS-C019703,COc1cccc2sc(N3CC(OC(=O)c4c(F)cccc4F)C3)nc12,train,8,0,1,199985
pos,POS-C019704,COc1cccc2sc(N3CCN(c4ccccc4)CC3)nc12,train,8,0,1,214258
pos,POS-C019705,COc1cccc2sc(N3CCN(c4nc(C)nc5c4cnn5C)CC3)nc12,train,5,0,1,534496
pos,POS-C019706,COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12,train,13,0,2,450106
pos,POS-C019708,COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12,train,16,0,2,475461
pos,POS-C019709,COc1ccccc1-c1c(C)nn2c(NCCCn3ccnc3)cc(C)nc12,train,8,0,1,487892
pos,POS-C019710,COc1ccccc1-c1c(C)oc2cc(OCC(=O)OCc3ccccc3)ccc2c1=O,train,6,0,1,495560
pos,POS-C019711,COc1ccccc1-c1c(NC(=O)c2ccco2)n(C)c2ccccc2c1=O,train,5,0,1,329392
pos,POS-C019712,COc1ccccc1-c1c[nH]cc1C(=O)O,train,8,0,1,23236
pos,POS-C019713,COc1ccccc1-c1cc(=O)c2c(OC)c(OC)ccc2o1,train,8,0,1,528179
pos,POS-C019714,COc1ccccc1-c1cc(=O)c2cc(NC(=O)c3ccccn3)ccc2o1,train,8,0,1,488946
pos,POS-C019715,COc1ccccc1-c1cc(=O)c2ccccc2o1,train,8,0,1,460934
pos,POS-C019716,COc1ccccc1-c1cc(C(=O)N2CC(C)C2)[nH]n1,train,8,0,1,96105
pos,POS-C019717,COc1ccccc1-c1cc(C(=O)N2CC(n3nccn3)C2)[nH]n1,train,5,0,1,516960
pos,POS-C019718,COc1ccccc1-c1cc(C(=O)N2CCCC(N(C)c3ncc(C)cn3)C2)[nH]n1,train,8,0,1,341359
pos,POS-C019719,COc1ccccc1-c1cc(C(=O)N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)[nH]n1,train,5,0,1,318940
pos,POS-C019720,COc1ccccc1-c1cc(C(=O)N2CCOCCC2C)no1,train,8,0,1,524639
pos,POS-C019721,COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccccc2F)n1,train,8,0,1,330245
pos,POS-C019724,COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1,train,8,0,1,211649
pos,POS-C019725,COc1ccccc1-c1cc2n(n1)Cc1ccc(NC(C)=O)cc1OC2,train,8,0,1,280234
pos,POS-C019726,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)C3OCCc4ccccc43)C2)n1,train,8,0,1,364737
pos,POS-C019728,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3scnc3C)C2)n1,train,8,0,1,478621
pos,POS-C019729,COc1ccccc1-c1ccc(=O)n(CC(=O)Nc2ccccc2-c2ccc(=O)n(C)n2)n1,train,8,0,1,363284
pos,POS-C019730,COc1ccccc1-c1ccc(C#N)c(SCc2ccncc2)n1,train,8,0,1,240401
pos,POS-C019732,COc1ccccc1-c1ccc(C(=O)O)c(=O)[nH]1,train,7,0,1,506849
pos,POS-C019734,COc1ccccc1-c1ccc(N2CC(N(C)S(=O)(=O)c3c(C)n[nH]c3C)C2)nn1,train,8,0,1,540033
pos,POS-C019735,COc1ccccc1-c1ccc(N2CCC(NC(=O)Cc3ccsc3)CC2)nn1,train,6,0,1,338085
pos,POS-C019736,COc1ccccc1-c1ccc(N2CCC(n3ccnn3)CC2)nn1,train,8,0,1,474394
pos,POS-C019737,COc1ccccc1-c1ccc(N2CCN(S(=O)(=O)c3cccnc3)CC2)nn1,train,5,0,1,285468
pos,POS-C019739,COc1ccccc1-c1cccc2cc(C(=O)NC3CCNCC3)oc12,train,8,0,1,313117
pos,POS-C019740,COc1ccccc1-c1ccnc2c(-c3ccccc3)c(C)nn12,train,5,0,1,276623
pos,POS-C019742,COc1ccccc1-c1coc2cc(O)ccc2c1=O,train,13,0,1,117850
pos,POS-C019746,COc1ccccc1-c1nc(=Nc2ccccc2)sn1-c1ccccc1OC,train,7,0,1,330470
pos,POS-C019748,COc1ccccc1-c1nc(C(=O)O)cs1,train,8,0,1,21376
pos,POS-C019750,COc1ccccc1-c1nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs1,train,8,0,1,224892
pos,POS-C019751,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cs1,train,8,0,1,350085
pos,POS-C019752,COc1ccccc1-c1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,train,8,0,1,541679
pos,POS-C019753,COc1ccccc1-c1nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs1,train,8,0,1,226080
pos,POS-C019754,COc1ccccc1-c1nc(Cn2nnc(-c3nc(-c4ccccn4)no3)c2C)c(C)o1,train,5,0,1,330803
pos,POS-C019757,COc1ccccc1-c1ncc(C(=O)O)cn1,train,8,0,1,21989
pos,POS-C019758,COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1,train,5,0,1,423111
pos,POS-C019759,COc1ccccc1-c1nn(C)cc1C(=O)NC1CCC(C(=O)O)CC1,train,8,0,1,262436
pos,POS-C019761,COc1ccccc1-c1nnc(-c2ccc(OC)c(S(=O)(=O)N3CCCCCC3)c2)o1,train,8,0,1,339804
pos,POS-C019762,COc1ccccc1-c1nnc(C2CCN(C(=O)C3CCCC3)CC2)s1,train,8,0,1,295098
pos,POS-C019763,COc1ccccc1-c1nnc(SCC(=O)C(C)(C)C)n1C,train,5,0,1,520110
pos,POS-C019764,COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2,train,13,0,2,518018
pos,POS-C019765,COc1ccccc1-c1nnc2sc(-c3cnccn3)nn12,train,5,0,1,55796
pos,POS-C019766,COc1ccccc1-c1nnc2sc(Cc3ccccc3)nn12,train,8,0,1,160212
pos,POS-C019767,COc1ccccc1-c1noc(-c2cc(-c3ccccc3)n[nH]2)n1,train,8,0,1,200651
pos,POS-C019768,COc1ccccc1-c1noc(-c2ccncc2)n1,train,8,0,1,56598
pos,POS-C019769,COc1ccccc1-c1noc(-c2cn(-c3cccc(F)c3)c(=O)c3ccccc23)n1,train,3,0,1,548420
pos,POS-C019770,COc1ccccc1-c1noc(-c2cnc(C)nc2C)n1,train,8,0,1,456611
pos,POS-C019771,COc1ccccc1-c1noc(C2CCCN2C(=O)CSc2ccncc2)n1,train,8,0,1,283408
pos,POS-C019772,COc1ccccc1-c1noc(C2CCCN2C(=O)NCC(C)C)n1,train,5,0,1,231755
pos,POS-C019773,COc1ccccc1-c1noc(CCCC(=O)Nc2ccc(C(=O)N3CCCCC3)cc2)n1,train,8,0,1,379031
pos,POS-C019776,COc1ccccc1-n1c(-c2ccc(Cl)cc2)c[nH]c1=S,train,5,0,1,118641
pos,POS-C019777,COc1ccccc1-n1c(/C=C/c2ccc(O)c(O)c2)nc2ccccc2c1=O,train,7,0,1,348187
pos,POS-C019778,COc1ccccc1-n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1,train,6,0,1,374007
pos,POS-C019779,COc1ccccc1-n1cc(C(=O)O)ccc1=O,train,8,0,1,506874
pos,POS-C019780,COc1ccccc1-n1cc(S(=O)(=O)N2CC3(CCCCC3)C2)cn1,train,8,0,1,228586
pos,POS-C019781,COc1ccccc1-n1ccnc(SCC(=O)NC2CCCCC2)c1=O,train,8,0,1,262392
pos,POS-C019782,COc1ccccc1-n1ccnc(SCC(=O)Nc2cc(C)ccc2C)c1=O,train,8,0,1,486827
pos,POS-C019783,COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(Cl)cc1,train,8,0,1,379366
pos,POS-C019784,COc1ccccc1-n1ncc(C(=O)N2CCN(CC(N)=O)CC2)c1C,train,8,0,1,229508
pos,POS-C019786,COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)N3CCCCC3)c21,train,7,0,1,290606
pos,POS-C019789,COc1ccccc1-n1nnc(C(=O)NCC2COCCO2)c1-c1ccccn1,train,13,0,1,285488
pos,POS-C019790,COc1ccccc1-n1nnc(C(=O)NCCc2c[nH]c3ccccc23)c1-c1ccccn1,train,5,0,1,374653
pos,POS-C019792,COc1ccccc1/C=N/NC(=O)Cn1nc2ccccc2n1,train,5,0,1,461907
pos,POS-C019793,COc1ccccc1/C=N/NC(=O)c1[nH]ncc1Br,train,10,0,2,505207
pos,POS-C019795,COc1ccccc1C(=O)C(CCC(=O)O)c1ccccc1OC,train,10,0,1,254580
pos,POS-C019796,COc1ccccc1C(=O)N1CC(N2CC3CCCC3C2)C1,train,8,0,1,230691
pos,POS-C019798,COc1ccccc1C(=O)N1CCC(COc2ccccc2C(=O)NC2CC2)CC1,train,8,0,1,368780
pos,POS-C019799,COc1ccccc1C(=O)N1CCC(Cc2ccccc2)CC1,train,8,0,1,290950
pos,POS-C019800,COc1ccccc1C(=O)N1CCC(Oc2cccc3cccnc23)C1,train,8,0,1,308603
pos,POS-C019802,COc1ccccc1C(=O)N1CCCC(COc2ncc(C)cn2)C1,train,5,0,1,262250
pos,POS-C019803,COc1ccccc1C(=O)N1CCCC2(C1)Nc1cccnc1N=C2NCc1ccccc1,train,8,0,1,386004
pos,POS-C019804,COc1ccccc1C(=O)N1CCN(Cc2c(C)noc2C)CC1,train,7,0,1,228368
pos,POS-C019805,COc1ccccc1C(=O)N1CCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)CC1,train,5,0,1,332451
pos,POS-C019809,COc1ccccc1C(=O)NC(C(=O)N1CCC(c2nccn2C)C1)C(C)C,train,8,0,1,324283
pos,POS-C019810,COc1ccccc1C(=O)NC(C)c1cc(F)ccc1N1CCN(C)CC1,train,8,0,1,321413
pos,POS-C019812,COc1ccccc1C(=O)NC1CCN(C(=O)c2cc(-c3ccc(C)cc3C)n[nH]2)CC1,train,8,0,1,378948
pos,POS-C019813,COc1ccccc1C(=O)NC1CCN(c2ccc(C)cc2)C1=O,train,8,0,1,252785
pos,POS-C019814,COc1ccccc1C(=O)NC1CCN(c2ccccn2)C1,train,8,0,1,175323
pos,POS-C019815,COc1ccccc1C(=O)NCC(=O)N1CCn2c(nnc2C2CC2)C1,train,8,0,1,222305
pos,POS-C019816,COc1ccccc1C(=O)NCC(=O)NC1CN(C)Cc2ccccc21,train,8,0,1,289734
pos,POS-C019818,COc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,5,0,1,363703
pos,POS-C019820,COc1ccccc1C(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,train,8,0,1,482609
pos,POS-C019821,COc1ccccc1C(=O)NCCCNC(=O)c1ccccn1,train,8,0,1,175789
pos,POS-C019822,COc1ccccc1C(=O)NCCn1ccc(-c2cccs2)n1,train,8,0,1,167412
pos,POS-C019823,COc1ccccc1C(=O)NCCn1nc(-c2cccnc2)cc1C,train,8,0,1,254052
pos,POS-C019824,COc1ccccc1C(=O)NCCn1nnc2ccc(F)cc2c1=O,train,5,0,1,162057
pos,POS-C019825,COc1ccccc1C(=O)NCc1cc(-c2cccs2)nn1C,train,8,0,1,167470
pos,POS-C019826,COc1ccccc1C(=O)NCc1ccc2c(c1)ncn2C(C)C,train,8,0,1,256033
pos,POS-C019827,COc1ccccc1C(=O)NCc1cccnc1-c1cccs1,train,8,0,1,204015
pos,POS-C019828,COc1ccccc1C(=O)NCc1nccc(N2CCCC2)n1,train,8,0,1,181114
pos,POS-C019830,COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C,train,5,0,1,318414
pos,POS-C019831,COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C,train,8,0,1,341197
pos,POS-C019832,COc1ccccc1C(=O)Nc1cc2c(cc1N1CCNC[C@H]1C)n(C)c(=O)n2C,train,8,0,1,342431
pos,POS-C019834,COc1ccccc1C(=O)Nc1ccc(Br)c(C)n1,train,5,0,1,58580
pos,POS-C019835,COc1ccccc1C(=O)Nc1ccc2c(c1)COc1ccccc1O2,train,5,0,1,304686
pos,POS-C019836,COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1,train,8,0,1,331605
pos,POS-C019837,COc1ccccc1C(=O)Nc1cccn2nc(C3CCC3)nc12,train,5,0,1,473181
pos,POS-C019838,COc1ccccc1C(=O)Nc1cn[nH]c1-c1ccccn1,train,8,0,1,121456
pos,POS-C019839,COc1ccccc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1,train,5,0,1,199831
pos,POS-C019840,COc1ccccc1C(=O)Nc1n[nH]c(C2CC2)c1C,train,8,0,1,96171
pos,POS-C019842,COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,train,8,0,1,512489
pos,POS-C019843,COc1ccccc1C(=O)Oc1ccc(-c2ccc(C)cc2)cc1,train,5,0,1,306065
pos,POS-C019844,COc1ccccc1C(=O)Oc1ccc2c(c1)C(C)=CC(C)(C)N2,train,8,0,1,285693
pos,POS-C019845,COc1ccccc1C(C#N)N1CCC(c2ccc(Cl)cc2)=N1,train,5,0,1,203109
pos,POS-C019846,COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1,train,13,0,1,479098
pos,POS-C019847,COc1ccccc1C(CNC(=O)N1CCC(F)(CO)C1)N1CCCC1,train,8,0,1,271069
pos,POS-C019848,COc1ccccc1C(CNC(=O)NC1CC1)N1CCOCC1,train,8,0,1,194580
pos,POS-C019849,COc1ccccc1C(CNC(=O)Nc1cccc(C)c1)OC,train,5,0,1,224533
pos,POS-C019853,COc1ccccc1C(CNc1ncnc2cnccc12)OC,train,8,0,1,172264
pos,POS-C019857,COc1ccccc1C(O)Cn1cnc(C(=O)OC(C)C)n1,train,5,0,1,103316
pos,POS-C019858,COc1ccccc1C1(C(=O)N2CC(Oc3ccncc3)C2)CC1,train,5,0,1,252809
pos,POS-C019859,COc1ccccc1C1(C(=O)N2CCN3C(=O)NCC3C2)CCCCC1,train,5,0,1,297952
pos,POS-C019861,COc1ccccc1C1(C(=O)NC2CCCN(c3ccn(C)n3)C2=O)CCCCC1,train,8,0,1,359268
pos,POS-C019862,COc1ccccc1C1(C(=O)NCCC(O)c2ccc3c(c2)OCO3)CCOCC1,train,5,0,1,357361
pos,POS-C019863,COc1ccccc1C1(C(=O)NCc2cc(-c3ccoc3)cs2)CC1,train,5,0,1,280980
pos,POS-C019864,COc1ccccc1C1(C(=O)NCc2ccco2)CCOCC1,train,8,0,1,223016
pos,POS-C019866,COc1ccccc1C1(C(=O)NCc2nnc3n2CCCCC3)CCCCC1,train,8,0,1,345076
pos,POS-C019867,COc1ccccc1C1(CNC(=O)C2CCCC2)CCOCC1,train,8,0,1,270894
pos,POS-C019870,COc1ccccc1C1(CNC(=O)N2CCOCC2)CC1,train,8,0,1,148283
pos,POS-C019872,COc1ccccc1C1C(C(=O)NC(C)C)SCC(=O)N1C1CCCCC1,train,5,0,1,543915
pos,POS-C019873,COc1ccccc1C1C(C(=O)Nc2ccccc2)=C(C)Nc2nc3ccccc3n21,train,8,0,1,374491
pos,POS-C019874,COc1ccccc1C1C(C(C)=O)=C(O)C(=O)N1CCN(C)C,train,8,0,1,187198
pos,POS-C019875,COc1ccccc1C1C2=C(CC(C)(C)CC2=O)OC2(O)CC(C)(C)CC(=O)C12,train,5,0,1,370795
pos,POS-C019876,COc1ccccc1C1CCCN1C(=O)CC1(O)CCCCC1,train,8,0,1,270796
pos,POS-C019877,COc1ccccc1C1CCCN1C(=O)c1cccc(C(N)=O)c1,train,8,0,1,252541
pos,POS-C019878,COc1ccccc1C1CCCN1CC(=O)NCC1CC1,train,8,0,1,470935
pos,POS-C019879,COc1ccccc1C1CCN(C(=O)NC2CCC(O)CC2)C1,train,8,0,1,477074
pos,POS-C019880,COc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N(C)CCO)cc23)CC1,train,4,0,1,387831
pos,POS-C019881,COc1ccccc1C1SC(C)C(=O)N1c1ncc(C)s1,train,8,0,1,457254
pos,POS-C019882,COc1ccccc1C=NNC(=O)c1c(C)nc2ccc(C)cn12,train,8,0,1,473304
pos,POS-C019883,COc1ccccc1CC(=O)N1CC(Cn2cc(Cl)cn2)C1,train,8,0,1,133339
pos,POS-C019885,COc1ccccc1CC(=O)N1CCC(CC(=O)O)CC1,train,8,0,1,147378
pos,POS-C019886,COc1ccccc1CC(=O)N1CCC(Cn2nc3c(cc2=O)CCCC3)CC1,train,8,0,1,358794
pos,POS-C019887,COc1ccccc1CC(=O)N1CCC(Oc2nccs2)C1,train,8,0,1,135004
pos,POS-C019890,COc1ccccc1CC(=O)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,255287
pos,POS-C019891,COc1ccccc1CC(=O)N1CCSC(c2ccc3c(c2)OCO3)CC1,train,8,0,1,316645
pos,POS-C019893,COc1ccccc1CC(=O)NCCn1nc(C2CC2)ccc1=O,train,8,0,1,221306
pos,POS-C019894,COc1ccccc1CC(=O)NCc1ccc(-c2ccco2)nc1,train,8,0,1,246329
pos,POS-C019895,COc1ccccc1CC(=O)NCc1cn(-c2ccsc2)nn1,train,13,0,2,127997
pos,POS-C019896,COc1ccccc1CC(=O)Nc1ccc2c(c1)CCC(=O)N2,train,5,0,1,210329
pos,POS-C019898,COc1ccccc1CC(=O)Nc1cnn(CC2CCOCC2)c1,train,8,0,1,228486
pos,POS-C019899,COc1ccccc1CC(=O)Nc1nnc(CC(C)(C)C)s1,train,8,0,1,520049
pos,POS-C019900,COc1ccccc1CC(C(=O)O)N(C)C(=O)c1ccccc1,train,5,0,1,215618
pos,POS-C019901,COc1ccccc1CC(C)CC(=O)N1CCN(c2nnc(C)c(C)c2C(N)=O)CC1,train,8,0,1,359773
pos,POS-C019903,COc1ccccc1CC1CCCN1C(=O)NCCc1cccnc1,train,8,0,1,294747
pos,POS-C019904,COc1ccccc1CC1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)CC1,train,8,0,1,295616
pos,POS-C019905,COc1ccccc1CCC(=O)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,train,5,0,1,545116
pos,POS-C019906,COc1ccccc1CCC(=O)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,train,8,0,1,388495
pos,POS-C019909,COc1ccccc1CCC(=O)Nc1cc(-c2cccnc2)no1,train,8,0,1,207439
pos,POS-C019910,COc1ccccc1CCC(=O)Nc1cnc(-c2cccc(O)c2)nc1,train,5,0,1,280219
pos,POS-C019911,COc1ccccc1CCNC(=O)C(C)n1nc(C)ccc1=O,train,5,0,1,183454
pos,POS-C019913,COc1ccccc1CCNC(=O)CSc1nnc2ccc(-c3ccc(F)cc3)nn12,train,8,0,1,331275
pos,POS-C019915,COc1ccccc1CCNC(=O)Cn1nc(-c2ccc3c(c2)OCO3)ccc1=O,train,5,0,1,332976
pos,POS-C019916,COc1ccccc1CCNC(=O)c1ccc(-n2cccn2)nn1,train,5,0,1,168955
pos,POS-C019917,COc1ccccc1CCNC(=O)c1ccnc(OCC2CC2)c1,train,8,0,1,259125
pos,POS-C019918,COc1ccccc1CCNC(=O)c1cn(C)c2c(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]c12,train,10,0,2,349697
pos,POS-C019920,COc1ccccc1CCNC(=O)c1nn(-c2ccccc2C)c(=O)cc1OC,train,8,0,1,336400
pos,POS-C019921,COc1ccccc1CCNS(=O)(=O)c1cc2c3c(c1)CCC(=O)N3CCC2,train,5,0,1,317894
pos,POS-C019923,COc1ccccc1CN(C(=O)c1cncc(C(=O)O)c1)C1CC1,train,8,0,1,210728
pos,POS-C019926,COc1ccccc1CN(CC1CCCO1)C(=O)c1cccc2[nH]c(=O)oc12,train,5,0,1,313320
pos,POS-C019927,COc1ccccc1CN(CCO)C(=O)c1ccc2c(c1)NC(=O)C(C)N2C,train,8,0,1,320084
pos,POS-C019928,COc1ccccc1CN1C(=O)N[C@@H](CCC(=O)NCCc2c[nH]c3ccc(F)cc23)C1=O,train,8,0,1,366389
pos,POS-C019929,COc1ccccc1CN1CCC(COc2ccc(F)cn2)C1,train,8,0,1,220591
pos,POS-C019930,COc1ccccc1CN1CCCC(COc2ccncc2)C1,train,8,0,1,263970
pos,POS-C019931,COc1ccccc1CN1CCc2nc(N3CCN(c4ccccc4F)CC3)ncc2C1,train,8,0,1,495123
pos,POS-C019932,COc1ccccc1CNC(=O)C1CCCN(C(=O)c2ccc3[nH]ncc3c2)C1,train,5,0,1,338158
pos,POS-C019937,COc1ccccc1CNC(=O)CSc1nc2c(-c3ccccc3)c[nH]c2c(=O)n1C,train,8,0,1,351324
pos,POS-C019938,COc1ccccc1CNC(=O)Cc1cc(-c2cccs2)on1,train,5,0,1,466667
pos,POS-C019941,COc1ccccc1CNC(=O)NC1CC(=O)N(c2cccc(F)c2)C1,train,8,0,1,251964
pos,POS-C019942,COc1ccccc1CNC(=O)c1c(O)nc2ccccn2c1=O,train,5,0,1,522441
pos,POS-C019944,COc1ccccc1CNC(=O)c1cc(C)nn1-c1ccccc1,train,8,0,1,249359
pos,POS-C019945,COc1ccccc1CNC(=O)c1ccc(Br)o1,train,5,0,1,506949
pos,POS-C019946,COc1ccccc1CNC(=O)c1nccc(C(F)(F)F)n1,train,8,0,1,57630
pos,POS-C019947,COc1ccccc1CNC(=S)NCCc1ccccc1,train,8,0,1,469133
pos,POS-C019948,COc1ccccc1CNC(c1ccccc1)c1ccccc1,train,13,0,1,541912
pos,POS-C019949,COc1ccccc1CNS(=O)(=O)c1cc(-c2[nH]ncc2C(=O)N(C)C)oc1C,train,8,0,1,260578
pos,POS-C019950,COc1ccccc1CNc1cc(-n2nc(C)cc2C)ncn1,train,8,0,1,176979
pos,POS-C019952,COc1ccccc1CNc1nccc(-n2nc(C)cc2C)n1,train,16,0,1,176866
pos,POS-C019955,COc1ccccc1Cn1cc(CNC(=O)N(C)C)nn1,train,8,0,1,510838
pos,POS-C019956,COc1ccccc1Cn1cnc2c(c(S(C)(=O)=O)nn2C)c1=O,train,5,0,1,94361
pos,POS-C019957,COc1ccccc1Cn1cnc2cc(C(=O)N3CCNC(=O)C3)ccc21,train,8,0,1,283303
pos,POS-C019959,COc1ccccc1N(C)S(=O)(=O)c1ccc2c(c1)N(C(=O)C1CC1)CC2,train,5,0,1,287211
pos,POS-C019960,COc1ccccc1N(CC(O)CN(c1ccccc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1,train,5,0,1,355964
pos,POS-C019961,COc1ccccc1N1C(=O)CC(Nc2ccc(C)cc2)C1=O,train,8,0,1,210334
pos,POS-C019962,COc1ccccc1N1C(=O)CSC1c1cccc(C(=O)NCCCCc2ccccc2)c1,train,5,0,1,392245
pos,POS-C019963,COc1ccccc1N1CC(C(=O)N2CCC(=O)Nc3ccncc32)CC1=O,train,8,0,1,283421
pos,POS-C019964,COc1ccccc1N1CC(C(=O)NC2CCCN(c3ncccn3)C2)CC1=O,train,8,0,1,320604
pos,POS-C019965,COc1ccccc1N1CC(C(=O)NCC2CN(C)CCO2)CC1=O,train,8,0,1,476789
pos,POS-C019966,COc1ccccc1N1CC(C(=O)Nc2nccs2)CC1=O,train,5,0,1,90788
pos,POS-C019967,COc1ccccc1N1CC(C(=O)O)CC1=O,train,8,0,1,449706
pos,POS-C019968,COc1ccccc1N1CC(C(=O)O)CCC1=O,train,8,0,1,44623
pos,POS-C019969,COc1ccccc1N1CC2CC1CN2C(=O)OC(C)(C)C,train,8,0,1,192565
pos,POS-C019970,COc1ccccc1N1CCC(CNC(=O)c2cc3c([nH]2)CCCC3)C1,train,8,0,1,322810
pos,POS-C019971,COc1ccccc1N1CCC(NC(=O)C(C)OC)CC1,train,8,0,1,152439
pos,POS-C019973,COc1ccccc1N1CCC(NC(=O)CN2C(=O)NC(C)(C)C2=O)CC1,train,7,0,1,269363
pos,POS-C019975,COc1ccccc1N1CCC(NC(=O)Cn2nc(C)c(Cl)c2C)CC1,train,7,0,1,266481
pos,POS-C019976,COc1ccccc1N1CCC(NC(=O)N2CCCC2CC(C)O)CC1,train,8,0,1,301606
pos,POS-C019977,COc1ccccc1N1CCC(NC(=O)NCCN2CCOC(C)(C)C2)CC1,train,8,0,1,327168
pos,POS-C019978,COc1ccccc1N1CCC(NC(=O)Nc2cccc(F)c2)C1,train,8,0,1,216688
pos,POS-C019979,COc1ccccc1N1CCC(NC(=O)c2ccc(=O)n(C)n2)CC1,train,8,0,1,225757
pos,POS-C019980,COc1ccccc1N1CCC(NC(=O)c2cn(C)c(=O)[nH]c2=O)CC1,train,8,0,1,226028
pos,POS-C019981,COc1ccccc1N1CCC(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)CC1,train,8,0,1,543951
pos,POS-C019982,COc1ccccc1N1CCN(/N=C(\C)c2cccs2)CC1,train,5,0,1,184143
pos,POS-C019983,COc1ccccc1N1CCN(/N=C\c2cccc(Oc3ccccc3)c2)CC1,train,8,0,1,548968
pos,POS-C019984,COc1ccccc1N1CCN(C(=O)CCc2sc(C)nc2-c2cccs2)CC1,train,5,0,1,339409
pos,POS-C019985,COc1ccccc1N1CCN(C(=O)Cc2cccc(F)c2)CC1,train,8,0,1,255279
pos,POS-C019988,COc1ccccc1N1CCN(C(=O)NC2CCCCNC2=O)CC1,train,8,0,1,235313
pos,POS-C019989,COc1ccccc1N1CCN(C(=O)Oc2ccccc2)CC1,train,8,0,1,217530
pos,POS-C019990,COc1ccccc1N1CCN(C(=O)c2c(I)cnn2C)CC1,train,8,0,1,137610
pos,POS-C019992,COc1ccccc1N1CCN(C(=O)c2cc(-c3ccc(C)cc3)on2)CC1,train,8,0,1,336169
pos,POS-C019993,COc1ccccc1N1CCN(C(=O)c2cc(C)nc(C3CC3)n2)CC1,train,8,0,1,293179
pos,POS-C019994,COc1ccccc1N1CCN(C(=O)c2ccc(F)c(C)n2)CC1,train,8,0,1,216717
pos,POS-C019995,COc1ccccc1N1CCN(C(=O)c2cccn(C)c2=O)CC1,train,8,0,1,221096
pos,POS-C019997,COc1ccccc1N1CCN(C(=O)c2nnn(-c3ccc(Br)cc3)n2)CC1,train,5,0,1,478700
pos,POS-C019998,COc1ccccc1N1CCN(C(=O)c2sc3nc(-c4ccc(F)cc4)cn3c2C)CC1,train,8,0,1,364529
pos,POS-C020000,COc1ccccc1N1CCN(C2CCN(C3CC3)C2=O)CC1,train,8,0,1,233003
pos,POS-C020001,COc1ccccc1N1CCN(CC(=O)Nc2cccnc2)C1=O,train,8,0,1,172569
pos,POS-C020002,COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,train,16,0,1,368659
pos,POS-C020003,COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1,train,6,0,1,547522
pos,POS-C020005,COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1,train,5,0,1,381731
pos,POS-C020007,COc1ccccc1N1CCN(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)CC1,train,5,0,1,548100
pos,POS-C020008,COc1ccccc1N1CCN(CCn2cc(C)cn2)CC1,train,8,0,1,193269
pos,POS-C020010,COc1ccccc1N1CCN(Cc2ccsc2C(=O)O)CC1,train,5,0,1,180090
pos,POS-C020011,COc1ccccc1N1CCN(Cc2nc(C(C)C)no2)CC1,train,8,0,1,471048
pos,POS-C020012,COc1ccccc1N1CCN(Cc2nc3c(s2)CCC3)CC1,train,8,0,1,228885
pos,POS-C020014,COc1ccccc1N1CCN(S(=O)(=O)CCNC(=O)CCCc2ccccc2)CC1,train,8,0,1,359657
pos,POS-C020015,COc1ccccc1N1CCN(S(=O)(=O)N2CCC(C)C2)CC1,train,8,0,1,464967
pos,POS-C020016,COc1ccccc1N1CCN(S(=O)(=O)c2cccs2)CC1,train,5,0,1,99501
pos,POS-C020018,COc1ccccc1N1CCN(c2cc(SCC(=O)NC3CCCCC3)ncn2)CC1,train,8,0,1,493313
pos,POS-C020019,COc1ccccc1N1CCN(c2ccnc(C3CC3)n2)CC1,train,7,0,1,475639
pos,POS-C020020,COc1ccccc1N1CCN(c2ccncc2Cl)CC1,train,8,0,1,133266
pos,POS-C020022,COc1ccccc1N1CCN(c2nc(C)cc(C)c2C#N)CC1,train,8,0,1,259684
pos,POS-C020023,COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,train,8,0,1,492516
pos,POS-C020024,COc1ccccc1N1CCN(c2nc3c(c(Nc4ccccc4)n2)C(=O)CCC3)CC1,train,5,0,1,378360
pos,POS-C020025,COc1ccccc1N1CCN(c2nc3ccccc3o2)CC1,train,8,0,1,473861
pos,POS-C020026,COc1ccccc1N1CCN(c2ncc(C#N)c(N)n2)CC1,train,5,0,1,518354
pos,POS-C020027,COc1ccccc1N1CCN(c2ncc(C#N)cc2Cl)CC1,train,5,0,1,467461
pos,POS-C020029,COc1ccccc1N1CCN(c2nnc(C3CC3)s2)CC1,train,8,0,1,519836
pos,POS-C020030,COc1ccccc1N=c1scc(-c2ccc(Br)cc2)n1CCCO,train,8,0,1,478675
pos,POS-C020033,COc1ccccc1NC(=O)C1CCCN(S(C)(=O)=O)C1,train,8,0,1,75559
pos,POS-C020034,COc1ccccc1NC(=O)C1CCN(c2cnc(N3CCCCCC3)nc2)CC1,train,8,0,1,359752
pos,POS-C020037,COc1ccccc1NC(=O)CCSc1nc(C)cc(C)n1,train,8,0,1,138203
pos,POS-C020038,COc1ccccc1NC(=O)CN1CCC(C(F)(F)F)CC1,train,8,0,1,102245
pos,POS-C020042,COc1ccccc1NC(=O)Cc1noc([C@@H]2Cc3ccccc3N2C(C)=O)n1,train,8,0,1,309162
pos,POS-C020045,COc1ccccc1NC(=O)Cn1nc(C(C)C)c2cnn(C(C)(C)C)c2c1=O,train,8,0,1,543667
pos,POS-C020047,COc1ccccc1NC(=O)N1CCC(COc2ccc3nnc(C(F)(F)F)n3n2)C1,train,8,0,1,248690
pos,POS-C020048,COc1ccccc1NC(=O)N1CCC(n2nc(-n3nc(C)cc3C)ccc2=O)CC1,train,8,0,1,341420
pos,POS-C020050,COc1ccccc1NC(=O)NCC(c1cccs1)n1cccn1,train,5,0,1,172337
pos,POS-C020051,COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,473901
pos,POS-C020054,COc1ccccc1NC(=O)Nc1cccc(-c2ccc(N3CCN(C)CC3)nn2)c1,train,8,0,1,356413
pos,POS-C020055,COc1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2OC)cc1,train,5,0,1,331644
pos,POS-C020057,COc1ccccc1NC(=O)c1ccc(S(=O)(=O)N(C)C2CCCCC2)cc1,train,8,0,1,488220
pos,POS-C020058,COc1ccccc1NC(=O)c1ccccc1N=C1CCCCC1,train,8,0,1,287032
pos,POS-C020062,COc1ccccc1NC(C)C(=O)N/N=C/c1ccc(F)cc1,train,8,0,1,170990
pos,POS-C020065,COc1ccccc1NS(=O)(=O)c1c[nH]c2ncccc12,train,8,0,1,453698
pos,POS-C020066,COc1ccccc1Nc1c2c(nc3ccccc13)CCCC2,train,6,0,1,282146
pos,POS-C020067,COc1ccccc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1,train,8,0,1,462178
pos,POS-C020068,COc1ccccc1Nc1nc(Cc2ccsc2)cs1,train,8,0,1,88150
pos,POS-C020069,COc1ccccc1OC(C)C(=O)Nc1cccc(C(=O)N2CCC(C)CC2)c1,train,8,0,1,493058
pos,POS-C020070,COc1ccccc1OCC#CCNC(=O)Cc1cccs1,train,5,0,1,169507
pos,POS-C020071,COc1ccccc1OCC#CCNC(=O)Nc1ccccc1,train,5,0,1,210342
pos,POS-C020073,COc1ccccc1OCC(=O)N1CC(C)(O)C1,train,5,0,1,47767
pos,POS-C020074,COc1ccccc1OCC(=O)N1CC(Cn2ccnn2)C1,train,8,0,1,100714
pos,POS-C020076,COc1ccccc1OCC(=O)N1CCC(Oc2nc3c(C)cccc3s2)CC1,train,5,0,1,545427
pos,POS-C020078,COc1ccccc1OCC(=O)N1CCCN(C2CCOC2)CC1,train,8,0,1,234963
pos,POS-C020079,COc1ccccc1OCC(=O)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1,train,8,0,1,353318
pos,POS-C020085,COc1ccccc1OCC(=O)NNC(=O)Nc1ccccc1,train,5,0,1,131332
pos,POS-C020086,COc1ccccc1OCC(=O)NNC(=O)c1cccs1,train,5,0,1,61765
pos,POS-C020087,COc1ccccc1OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1,train,5,0,1,311343
pos,POS-C020088,COc1ccccc1OCC(=O)Nc1ccc2c(c1)CC(=O)N2C,train,8,0,1,210962
pos,POS-C020089,COc1ccccc1OCC(=O)Nc1ccc2c(c1)Sc1ncccc1C(=O)N2C(C)C,train,8,0,1,364799
pos,POS-C020090,COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,train,32,0,1,371818
pos,POS-C020091,COc1ccccc1OCCCC(=O)Nc1ccc(C)c(C)c1,train,9,0,1,535384
pos,POS-C020094,COc1ccccc1OCCN1CCN(C(=O)CC2(n3cccc3)CCOCC2)CC1,train,8,0,1,371858
pos,POS-C020095,COc1ccccc1OCCNC(=O)Cn1cc(OC)c(=O)cc1C,train,8,0,1,475371
pos,POS-C020096,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,train,16,0,1,367197
pos,POS-C020097,COc1ccccc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c12,train,8,0,1,367189
pos,POS-C020098,COc1ccccc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c12,train,8,0,1,367181
pos,POS-C020100,COc1ccccc1OCCSc1nc2ccccc2o1,train,8,0,1,125203
pos,POS-C020101,COc1ccccc1OCCSc1nc2ncnc(N)c2[nH]1,train,8,0,1,64514
pos,POS-C020102,COc1ccccc1OCc1ccc(C(=O)N2CCOCC2)o1,train,5,0,1,524293
pos,POS-C020107,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,train,32,0,1,392864
pos,POS-C020108,COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC,train,5,0,1,491757
pos,POS-C020109,COc1ccccc1Oc1ccc(CN[C@@H]2CC(Cn3ccnc3)C[C@H]2O)cc1,train,8,0,1,547484
pos,POS-C020110,COc1ccccc1Oc1ccc(N2CC(C(=O)O)CC2=O)cc1,train,10,0,1,208440
pos,POS-C020111,COc1ccccc1Oc1ccc(NC(=O)c2ccccc2)cc1,train,5,0,1,276996
pos,POS-C020112,COc1ccccc1Oc1ccc(S(=O)(=O)NC2(C(=O)O)CCCCC2)cc1,train,5,0,1,291476
pos,POS-C020113,COc1ccccc1Oc1cccc(CN2CCC3(CC2)C(=O)NCN3CCc2ccccc2)c1,train,8,0,1,403046
pos,POS-C020115,COc1ccccc1S(=O)(=O)N1CCC(OCC(=O)O)CC1,train,5,0,1,74936
pos,POS-C020117,COc1ccccc1S(=O)(=O)N1CCCN(c2ccc3nnc(C4CCC4)n3n2)CC1,train,6,0,1,543337
pos,POS-C020118,COc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H](N2CCOCC2)C1,train,8,0,1,514796
pos,POS-C020120,COc1ccccc1S(=O)(=O)NCC#CCN1CCc2ccccc2C1,train,5,0,1,287159
pos,POS-C020121,COc1ccccc1S(=O)(=O)NCC1(C(=O)O)CCOCC1,train,5,0,1,74946
pos,POS-C020124,COc1ccccc1SC(CCN(C)C)c1ccccc1,train,8,0,1,230022
pos,POS-C020126,COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1,train,8,0,1,399094
pos,POS-C020127,COc1cccn2ncc(C(=O)N3CCN(C4CC4)C(=O)C3)c12,train,5,0,1,135697
pos,POS-C020128,COc1cccnc1C(=O)Nc1cccc(CN=S2(=O)CCCC2)c1,train,8,0,1,221429
pos,POS-C020132,COc1ccn2c(C(=O)O)cnc2c1,train,8,0,1,445779
pos,POS-C020133,COc1ccn2ccnc2c1C(=O)O,train,8,0,1,445709
pos,POS-C020134,COc1ccn2ncc(C(=O)NC(Cc3ccccc3)C(N)=O)c2c1,train,5,0,1,529279
pos,POS-C020136,COc1ccnc(C(=O)O)c1F,train,8,0,1,558189
pos,POS-C020137,COc1ccnc(C[S+]([O-])c2nc3ccc(-n4cccc4)cc3[nH]2)c1C,train,5,0,1,247118
pos,POS-C020138,COc1ccnc(C[S+]([O-])c2nc3ccc(OC(F)F)cc3[nH]2)c1OC,train,29,0,1,122916
pos,POS-C020142,COc1ccnc(N2CC3CN(Cc4nc(C)no4)CC3C2)n1,train,16,0,2,107293
pos,POS-C020144,COc1ccnc(N2CCC(N(C)S(=O)(=O)C3CC3)C2)n1,train,7,0,1,51705
pos,POS-C020146,COc1ccnc(N2CCN(C(=O)C3CC(=O)N(CC(C)C)C3)CC2)c1,train,8,0,1,271437
pos,POS-C020148,COc1ccnc(N2CCN(C(=O)c3cc[nH]c3C(C)C)CC2)c1,train,8,0,1,476332
pos,POS-C020149,COc1ccnc(N2CCN(C(=O)c3ncoc3C)CC2)c1,train,8,0,1,100575
pos,POS-C020150,COc1ccnc(N2CCN(C(C)C(=O)O)CC2)n1,train,5,0,1,31656
pos,POS-C020152,COc1ccnc(N2CCN(Cc3ccc(C#N)cc3)CC2)n1,train,8,0,1,176993
pos,POS-C020153,COc1ccnc(N2CCN(S(=O)(=O)C3CCOC3)CC2)c1,train,5,0,1,455312
pos,POS-C020154,COc1ccnc(N2CCN(S(=O)(=O)c3cn[nH]c3C)CC2)c1,train,5,0,1,74258
pos,POS-C020155,COc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)n1,train,8,0,1,463407
pos,POS-C020156,COc1ccnc(N2CCN(c3ncc(Cl)cn3)CC2)n1,train,5,0,1,451631
pos,POS-C020157,COc1ccnc(N2CCN(c3nccn(C)c3=O)CC2)n1,train,5,0,1,72626
pos,POS-C020160,COc1ccnc(N2CCN(c3ncnc4ccsc34)CC2)n1,train,5,0,1,94590
pos,POS-C020161,COc1ccnc(NCC23CC(NC(=O)[C@H]4C[C@@H]4C)(C2)C(C)(C)O3)n1,train,8,0,1,235329
pos,POS-C020162,COc1ccnc(Nc2ccc(CN(C(C)=O)C(C)C)cc2)n1,train,8,0,1,187740
pos,POS-C020163,COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12,train,5,0,1,489795
pos,POS-C020164,COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1,train,18,0,1,303420
pos,POS-C020167,COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O,train,5,0,1,546695
pos,POS-C020168,COc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCN(c2ccccc2)CC1,train,8,0,1,310698
pos,POS-C020170,COc1cn(CC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c(C)cc1=O,train,8,0,1,336135
pos,POS-C020171,COc1cn(CC(=O)N2CCN(c3ccccc3)CC2)c(C)cc1=O,train,5,0,1,262208
pos,POS-C020172,COc1cn(CC(=O)N2CCOC(c3ccccc3)C2)c(C)cc1=O,train,8,0,1,259311
pos,POS-C020174,COc1cn(CC(=O)NCC2CC3C=CC2C3)c(C)cc1=O,train,13,0,1,186757
pos,POS-C020176,COc1cn(CC(=O)NCCc2nc3ccccc3[nH]2)c(C)cc1=O,train,8,0,1,219142
pos,POS-C020177,COc1cn(CC(=O)NCCc2nnc3ccccn23)c(C)cc1=O,train,8,0,1,468728
pos,POS-C020178,COc1cn(CC(=O)NCc2ccc(F)cc2)c(CO)cc1=O,train,8,0,1,517243
pos,POS-C020181,COc1cn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c(CN2CCCCC2)cc1=O,train,8,0,1,487631
pos,POS-C020182,COc1cn(CC(=O)Nc2cccc(-c3ncn[nH]3)c2)c(C)cc1=O,train,5,0,1,169141
pos,POS-C020185,COc1cn(CC(=O)Nc2n[nH]c(CC(C)C)n2)c(C)cc1=O,train,7,0,1,460131
pos,POS-C020187,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2,train,16,0,2,459962
pos,POS-C020188,COc1cn2c(cc1=O)C(=O)N(CCNC(=O)CC(c1ccccc1)c1ccccc1)CC2,train,8,0,1,495798
pos,POS-C020190,COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,train,5,0,1,365062
pos,POS-C020191,COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O,train,48,0,1,377585
pos,POS-C020192,COc1cnc(C(=O)N2CCC(c3ccccc3)C2)c(F)c1,train,8,0,1,166794
pos,POS-C020194,COc1cnc(N2CC(Cn3cc(Br)cn3)C2)nc1,train,5,0,1,26133
pos,POS-C020195,COc1cnc(N2CCC(COc3cc(C#N)ccn3)CC2)nc1,train,5,0,1,177420
pos,POS-C020197,COc1cnc(N2CCOC(C(=O)N3CCOCC3)C2)nc1,train,8,0,1,75987
pos,POS-C020198,COc1cnc(NC(=O)NCC2CC=CCC2)s1,train,8,0,1,506021
pos,POS-C020199,COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,train,10,0,1,13704
pos,POS-C020201,COc1cnc(OC2CCN(C(=O)C3Oc4ccccc4OC3C)CC2)nc1,train,8,0,1,539667
pos,POS-C020202,COc1cnc(OC2CCN(C(=O)CC3CSc4nc5c(c(=O)n43)CCC5)CC2)nc1,train,5,0,1,320767
pos,POS-C020203,COc1cnc(OC2CCN(C(=O)c3cc(OC)ccc3Br)CC2)nc1,train,8,0,1,215902
pos,POS-C020204,COc1cnc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)CC2)nc1,train,8,0,1,184869
pos,POS-C020206,COc1cnc(OC2CCN(C(=O)c3cccc4c3OCCO4)CC2)nc1,train,5,0,1,256570
pos,POS-C020207,COc1cnc(OC2CCN(C(=O)c3cccnc3SC)CC2)nc1,train,8,0,1,181190
pos,POS-C020209,COc1cnc(OC2CCN(CC(=O)N3CCCc4ccccc43)CC2)nc1,train,8,0,1,322049
pos,POS-C020212,COc1cnc(OC2CCN(Cc3cn(C)nc3C)CC2)nc1,train,8,0,1,151559
pos,POS-C020213,COc1cnc(OC2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)CC2)nc1,train,5,0,1,293440
pos,POS-C020214,COc1cnc(OC2CCN(c3ccc4nccn4n3)CC2)nc1,train,13,0,1,136166
pos,POS-C020215,COc1cnc(OC2CCN(c3nc(C)ns3)CC2)nc1,train,5,0,1,47502
pos,POS-C020216,COc1cnc(OC2CCN(c3ncc(Cl)cn3)CC2)nc1,train,5,0,1,454322
pos,POS-C020218,COc1cnc2c(c1)CCCN2C(=O)C1CC1c1ccnn1C,train,13,0,2,181028
pos,POS-C020219,COc1cnc2ccccc2c1C(=O)O,train,8,0,1,21255
pos,POS-C020220,COc1cncc(C#Cc2ccccn2)c1,train,7,0,1,36156
pos,POS-C020221,COc1cncc(C(=O)NC2CN(C3CCCN(C)C3=O)C2)c1C,train,8,0,1,193335
pos,POS-C020222,COc1cncc(C(=O)N[C@H]2CCC[C@H]2Oc2cn[nH]c2)c1C,train,8,0,1,143655
pos,POS-C020223,COc1cncc(N2CCN(C(=O)C3(SC)CCC3)CC2)c1,train,8,0,1,150436
pos,POS-C020224,COc1cncc(N2CCN(CC(=O)N3CCOCC3)CC2)c1,train,8,0,1,464683
pos,POS-C020226,COc1cncc(OC2CCCN(C(=O)N3CCOCC3)C2)n1,train,8,0,1,111236
pos,POS-C020228,COc1cncc(OC2CCCN(C(=O)c3cc(=O)c4ccccc4o3)C2)n1,train,5,0,1,280447
pos,POS-C020230,COc1cncc(OC2CCN(S(=O)(=O)c3cc(F)ccc3OC)C2)n1,train,5,0,1,134278
pos,POS-C020232,COc1cncc(S(=O)(=O)Nc2ccc(C(=O)O)cc2O)c1,train,5,0,1,38778
pos,POS-C020233,COc1cncc(S(=O)(=O)Nc2ccn(-c3ncccc3Cl)n2)c1,train,5,0,1,57513
pos,POS-C020234,COc1cnccc1N1CCN(C(=O)[C@@H](C)Cc2ccccc2)CC1,train,8,0,1,294786
pos,POS-C020235,COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC,train,5,0,1,391109
pos,POS-C020237,COc1cnn(-c2cc(Oc3ccc(C)cc3)ncn2)c(=O)c1Cl,train,8,0,1,118827
pos,POS-C020238,COc1cnnc(C(=O)O)c1,train,8,0,1,429884
pos,POS-C020239,COc1cnnc(Cl)c1,train,8,0,1,427433
pos,POS-C020240,COc1coc(C(=O)NCCCc2nnc3ccccn23)cc1=O,train,8,0,1,128520
pos,POS-C020241,COc1coc(C(=O)Nc2nnc(C3CCC3)s2)cc1=O,train,5,0,1,40585
pos,POS-C020242,COc1coc(C(=O)Nc2nnc(C3CCCO3)s2)cc1=O,train,5,0,1,451275
pos,POS-C020243,COc1nc(-c2cc(C)c(N[C@@H](C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1,train,4,0,1,352275
pos,POS-C020244,COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1,train,8,0,1,548571
pos,POS-C020247,COc1nc(C(=O)N2CCN(c3cnccc3C)CC2)cc2ccccc12,train,8,0,1,313637
pos,POS-C020249,COc1nc(C)cc(C)c1CNC(=O)C1CCC(F)(F)CC1,train,8,0,1,147869
pos,POS-C020250,COc1nc(C)cc(N(C)CC2(O)CCCC2)n1,train,8,0,1,51950
pos,POS-C020251,COc1nc(C)cc(N(C)Cc2nc3c(s2)CCCC3)n1,train,8,0,1,106946
pos,POS-C020254,COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1,train,5,0,1,242246
pos,POS-C020255,COc1nc(C)nc(Cl)c1NC1=NCCN1,train,16,0,1,440855
pos,POS-C020257,COc1nc(CNC(=O)Cn2cnc(C)c(C)c2=O)nc(N(C)C)n1,train,8,0,1,109309
pos,POS-C020258,COc1nc(CNC(=O)c2ccc(C(C)=O)cc2)nc(OC)n1,train,8,0,1,457751
pos,POS-C020259,COc1nc(CNC(=O)c2ccccc2Cl)nc(N(C)C)n1,train,8,0,1,454309
pos,POS-C020261,COc1nc(N(C)Cc2cnn(C)c2)nc2c1cnn2C(C)(C)C,train,8,0,1,151837
pos,POS-C020263,COc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,train,8,0,1,16775
pos,POS-C020266,COc1nc(NC2CCN(C3CCOCC3)C2)nc(OC)n1,train,8,0,1,78870
pos,POS-C020267,COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1,train,6,0,1,351813
pos,POS-C020268,COc1nc(Nc2cc(S(C)(=O)=O)ccc2N[C@@H](c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(N2CCNCC2)n1,train,8,0,1,398161
pos,POS-C020269,COc1nc(Nc2ccc(I)cc2)nc(OC)n1,train,8,0,1,11591
pos,POS-C020270,COc1nc(OC)c2c(COCc3ccccc3)[nH]nc2n1,train,8,0,1,457610
pos,POS-C020272,COc1nc(OC)nc(N2CC(COc3cccnc3)C2)n1,train,8,0,1,510390
pos,POS-C020275,COc1nc(OC)nc(N2CCC(C(=O)NC(C)(C)C)C2)n1,train,7,0,1,78858
pos,POS-C020277,COc1nc(OC)nc(N2CCN(S(=O)(=O)C3CC3)CC2)n1,train,8,0,1,32269
pos,POS-C020278,COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCN,train,8,0,1,492851
pos,POS-C020279,COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O,train,8,0,1,379489
pos,POS-C020280,COc1nc2c(c(-c3ccco3)c1C#N)CCc1ccccc1-2,train,10,0,2,239404
pos,POS-C020282,COc1nc2cc(Br)ccc2cc1Cc1ccccc1,train,5,0,1,158502
pos,POS-C020284,COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1,train,4,0,1,408285
pos,POS-C020285,COc1ncc(-c2ccc3ncc(Cl)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,train,4,0,1,273669
pos,POS-C020286,COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,train,5,0,1,494504
pos,POS-C020288,COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cc1NS(C)(=O)=O,train,6,0,1,400509
pos,POS-C020289,COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1,train,8,0,1,383968
pos,POS-C020292,COc1ncc(C(=O)NC2CCCCNC2=O)cc1Cl,train,5,0,1,44906
pos,POS-C020293,COc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)cn1,train,5,0,1,57617
pos,POS-C020294,COc1ncc(C(=O)NCc2cccc(Br)c2)cn1,train,5,0,1,37633
pos,POS-C020295,COc1ncc(C(=O)NCc2ccccc2C(F)(F)F)cn1,train,8,0,1,57622
pos,POS-C020296,COc1ncc(C)cc1NC(=O)N1CCC(O)(C(F)(F)F)CC1,train,8,0,1,71139
pos,POS-C020297,COc1ncc(C)cc1NC(=O)N1C[C@@H](OC)C[C@@H]1c1nnc(C)o1,train,8,0,1,146846
pos,POS-C020302,COc1ncc(Cn2cnc3sc(C)c(C)c3c2=O)c(C)n1,train,8,0,1,94060
pos,POS-C020304,COc1ncc(NC(=O)NC2CC(C)(C)OC2(C)C)cc1C(N)=O,train,5,0,1,152960
pos,POS-C020305,COc1ncc(NC(=O)Nc2cccc(C)c2)c(N(C)C)n1,train,5,0,1,103895
pos,POS-C020306,COc1ncc(NC(=O)[C@H]2CC2(C)C)cc1C(N)=O,train,5,0,1,46978
pos,POS-C020309,COc1ncc(NS(=O)(=O)Cc2cccc(Cl)c2)c(OC)n1,train,5,0,1,41255
pos,POS-C020311,COc1ncc(NS(=O)(=O)c2c(C)cc(C)cc2C)cn1,train,8,0,1,69308
pos,POS-C020312,COc1ncc(Nc2ncc([C@@H](C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F,train,5,0,1,343001
pos,POS-C020313,COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1,train,9,0,1,347794
pos,POS-C020314,COc1ncc2cc3ccccc3nc2c1C#N,train,5,0,1,80786
pos,POS-C020315,COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1,train,8,0,1,284593
pos,POS-C020317,COc1nccc(C(=O)N(Cc2cccs2)C(C)C)n1,train,8,0,1,68841
pos,POS-C020319,COc1nccc(C(=O)N2CCCC2Cc2cccc(F)c2)n1,train,8,0,1,170946
pos,POS-C020320,COc1nccc(C(=O)NCC(C)(C)N2CCN(C)CC2)n1,train,8,0,1,114467
pos,POS-C020322,COc1nccc(C(=O)O)c1Cl,train,5,0,1,432811
pos,POS-C020323,COc1nccc(N)n1,train,5,0,1,557251
pos,POS-C020324,COc1nccc(N2CCC(CC(=O)NCCCN3CCC(C)CC3)CC2)n1,train,5,0,1,327373
pos,POS-C020328,COc1ncccc1C(=O)N1C2CCC1CC(n1cc(C)cn1)C2,train,8,0,1,225549
pos,POS-C020329,COc1ncccc1C(=O)N1CCC(C(=O)O)C1,train,5,0,1,26814
pos,POS-C020330,COc1ncccc1C(=O)N1CCCC(COc2ccncc2)C1,train,8,0,1,221363
pos,POS-C020332,COc1ncccc1C(=O)N1CCN(c2nccs2)C(=O)C1,train,5,0,1,62106
pos,POS-C020335,COc1ncccc1C(=O)NCc1cn(-c2ccsc2)nn1,train,8,0,1,59764
pos,POS-C020337,COc1ncccc1CN(C)C(=O)CCc1c(C)noc1C,train,8,0,1,145534
pos,POS-C020338,COc1ncccc1CN(C)C(=O)CCc1nc2ccccc2[nH]1,train,8,0,1,218810
pos,POS-C020339,COc1ncccc1CN(C)C(=O)COc1ccc(F)cc1,train,8,0,1,130542
pos,POS-C020340,COc1ncccc1CN(C)C(=O)Cc1c(F)cccc1Cl,train,8,0,1,516608
pos,POS-C020342,COc1ncccc1CN(C)C(=O)c1n[nH]c2c1CCCC2,train,8,0,1,519569
pos,POS-C020343,COc1ncccc1CN(C)C(=O)c1nccc2ccccc12,train,8,0,1,207004
pos,POS-C020344,COc1ncccc1CN(C)S(=O)(=O)Cc1ccccc1,train,8,0,1,99350
pos,POS-C020345,COc1ncccc1CN(C)S(=O)(=O)c1ccccc1F,train,5,0,1,63781
pos,POS-C020346,COc1ncccc1CNC(=O)CC1CCN(C(C)=O)CC1,train,5,0,1,150715
pos,POS-C020347,COc1ncccc1CNC(=O)CCc1c(C)nn(C)c1C,train,8,0,1,149118
pos,POS-C020348,COc1ncccc1CNC(=O)COc1ccc(F)c(F)c1,train,8,0,1,87259
pos,POS-C020351,COc1ncccc1N(C)C(=O)c1cc2n(n1)CCCO2,train,8,0,1,67208
pos,POS-C020352,COc1ncccc1N1C(=O)N2CCC[C@@]2(C)C1=O,train,8,0,1,43533
pos,POS-C020353,COc1ncccc1NC(=O)C(Cc1ccccc1)n1cnnn1,train,5,0,1,516950
pos,POS-C020355,COc1ncccc1NC(=O)CC1(n2cccc2)CCOCC1,train,24,0,1,183491
pos,POS-C020357,COc1ncccc1NC(=O)N1CCN(c2ccccn2)CC1,train,5,0,1,139925
pos,POS-C020358,COc1ncccc1NS(=O)(=O)c1cc(F)ccc1OC(C)C,train,8,0,1,95765
pos,POS-C020359,COc1nccnc1N(C)CC1CCN(C2CCN(CC(F)(F)F)C2=O)CC1,train,3,0,1,234621
pos,POS-C020360,COc1nccnc1N(C)CC1CCN(Cc2nc3c(s2)CCC3)CC1,train,8,0,1,270735
pos,POS-C020361,COc1nccnc1N(C)CC1CCN(Cc2ncon2)CC1,train,8,0,1,460273
pos,POS-C020362,COc1nccnc1N(C)CC1CCN(S(=O)(=O)C2CC2)CC1,train,8,0,1,113946
pos,POS-C020364,COc1nccnc1N1CCC(N(C)C(=O)Cc2cccnc2)C1,train,8,0,1,184662
pos,POS-C020366,COc1nccnc1N1CCCC(NS(=O)(=O)C2CC2)C1,train,8,0,1,51651
pos,POS-C020367,COc1nccnc1N1CCN(c2nsc3ccccc23)CC1,train,8,0,1,132185
pos,POS-C020369,COc1nccnc1NC1CCN(C(=O)NC2CCCC2)CC1,train,8,0,1,153835
pos,POS-C020371,COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,train,13,0,1,13699
pos,POS-C020374,COc1nccnc1OC1CCCN(C(=O)Cc2cccnc2)C1,train,8,0,1,469547
pos,POS-C020375,COc1nccnc1OC1CCCN(C(=O)c2cccn(C)c2=O)C1,train,8,0,1,181300
pos,POS-C020376,COc1nccnc1OC1CCN(C(=O)C2CC(=O)N(C)C2)C1,train,7,0,1,106846
pos,POS-C020377,COc1nccnc1OC1CCN(C(=O)CCC2CCCC2)C1,train,8,0,1,194551
pos,POS-C020378,COc1nccnc1OC1CCN(C(=O)Cc2ccsc2)C1,train,8,0,1,96830
pos,POS-C020379,COc1nccnc1OC1CCN(C(=O)Nc2cccs2)C1,train,5,0,1,67346
pos,POS-C020381,COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C,train,8,0,1,222337
pos,POS-C020384,COc1ncnc(OC)c1C(=O)N1CCC(Cc2ccccc2)CC1,train,8,0,1,262034
pos,POS-C020385,COc1ncnc2c(Br)cn(COCc3ccccc3)c12,train,16,0,2,86570
pos,POS-C020386,COc1nn(C)cc1-c1nnc(SCc2ccccn2)n1C,train,8,0,1,67588
pos,POS-C020387,COc1nn(C)cc1C(=O)N(CCN1CCOCC1)c1nc2c(C)cc(Cl)cc2s1,train,8,0,1,291752
pos,POS-C020388,COc1nn(C)cc1C(=O)N(Cc1ccco1)Cc1nn(C)c2c1CCC2,train,8,0,1,263040
pos,POS-C020389,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC(C)C2)CC1,train,8,0,1,236974
pos,POS-C020390,COc1nn(C)cc1C(=O)N1CCC(C(=O)N2CCCC2)CC1,train,8,0,1,464787
pos,POS-C020391,COc1nn(C)cc1C(=O)N1CCC(Oc2cccnn2)C1,train,8,0,1,510416
pos,POS-C020392,COc1nn(C)cc1C(=O)N1CCC(c2ccc3cc(-c4cncnc4)cnc3n2)CC1,train,5,0,1,352907
pos,POS-C020393,COc1nn(C)cc1C(=O)N1CCCC(Oc2ccncn2)C1,train,5,0,1,104055
pos,POS-C020395,COc1nn(C)cc1C(=O)N1CCN(CC(C)O)CC1,train,8,0,1,53077
pos,POS-C020396,COc1nn(C)cc1C(=O)N1CCN(Cc2ccccc2)CC1,train,8,0,1,188069
pos,POS-C020397,COc1nn(C)cc1C(=O)N1CCN(c2ccccc2Cl)CC1,train,8,0,1,137065
pos,POS-C020399,COc1nn(C)cc1C(=O)NCC(=O)NCCc1cccs1,train,5,0,1,72480
pos,POS-C020401,COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1,train,5,0,1,510385
pos,POS-C020402,COc1nn(C)cc1C(=O)NCC(=O)Nc1cccc(C)c1C,train,5,0,1,143796
pos,POS-C020405,COc1nn(C)cc1C(=O)NCC1(c2ccccc2)CCOCC1,train,8,0,1,228499
pos,POS-C020407,COc1nn(C)cc1C(=O)NCCn1cc(-c2ccco2)cn1,train,8,0,1,97432
pos,POS-C020408,COc1nn(C)cc1C(=O)NCCn1nc(C)c(-c2cccs2)c1C,train,8,0,1,184856
pos,POS-C020409,COc1nn(C)cc1C(=O)NCc1ccc(-c2ccco2)o1,train,5,0,1,90910
pos,POS-C020412,COc1nn(C)cc1NC(=O)N1CCC(Cc2ccccc2)C1,train,8,0,1,187775
pos,POS-C020416,COc1nsc(CNCC(CO)CC2CC2)c1Br,train,8,0,1,31903
pos,POS-C020417,COc1nsc(OC)c1C(=O)O,train,5,0,1,430300
pos,POS-C020419,COc1nscc1CN(C)c1nccc(CO)n1,train,8,0,1,15991
pos,POS-C020420,COc1nscc1CN(C)c1ncncc1Cl,train,8,0,1,1192
pos,POS-C020423,CP(C)(=O)c1ccc(C(=O)O)s1,train,16,0,1,434711
pos,POS-C020424,CP(C)(=O)c1csc(C(=O)O)c1,train,8,0,1,434698
pos,POS-C020425,CS(=O)(=O)C1CCCN(C(=O)Cc2ccc(O)cc2)CC1,train,5,0,1,109599
pos,POS-C020426,CS(=O)(=O)C1CCCN(C(=O)NCCC2CCOCC2)CC1,train,5,0,1,115209
pos,POS-C020427,CS(=O)(=O)C1CCCN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC1,train,8,0,1,103429
pos,POS-C020428,CS(=O)(=O)C1CCCN(C(=O)c2ccc3cc[nH]c3c2)C1,train,5,0,1,99215
pos,POS-C020429,CS(=O)(=O)C1CCCN(C(=O)c2cccc3cccnc23)CC1,train,5,0,1,180095
pos,POS-C020430,CS(=O)(=O)C1CCCN(C(=O)c2cnn(-c3ccccc3)c2)CC1,train,5,0,1,183643
pos,POS-C020434,CS(=O)(=O)C1CCN(C(=O)Cc2ccccc2Cl)C1,train,5,0,1,507727
pos,POS-C020435,CS(=O)(=O)C1CCN(C(=O)Cc2coc3cc4c(cc23)CCC4)C1,train,5,0,1,223046
pos,POS-C020436,CS(=O)(=O)C1CCN(C(=O)Cc2noc3ccccc23)C1,train,5,0,1,66737
pos,POS-C020437,CS(=O)(=O)C1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)C1,train,5,0,1,69414
pos,POS-C020438,CS(=O)(=O)C1CCN(C(=O)Cn2cc(-c3ccccc3)nn2)C1,train,5,0,1,100861
pos,POS-C020440,CS(=O)(=O)C1CCN(C(=O)c2ccc3sccc3c2)C1,train,5,0,1,64904
pos,POS-C020441,CS(=O)(=O)C1CCN(C(=O)c2ccccc2-n2cnnn2)C1,train,5,0,1,43871
pos,POS-C020442,CS(=O)(=O)C1CCN(C(=O)c2cccnc2N2CCCC2)C1,train,8,0,1,108677
pos,POS-C020445,CS(=O)(=O)C1CCN(C(=O)c2ncsc2-c2ccccc2)C1,train,5,0,1,93603
pos,POS-C020446,CS(=O)(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCO3)C1,train,5,0,1,74883
pos,POS-C020448,CS(=O)(=O)CC(=O)N1CCCC1CN1CCCCC1,train,5,0,1,53590
pos,POS-C020449,CS(=O)(=O)CC(=O)NCc1ccc(-n2cnc3ccccc32)cc1,train,8,0,1,167882
pos,POS-C020450,CS(=O)(=O)CC1(C(=O)NC2CCCC2)COC1,train,5,0,1,18927
pos,POS-C020451,CS(=O)(=O)CC1CCCN(C(=O)C2CC(=O)N(c3cccc(F)c3)C2)C1,train,5,0,1,227086
pos,POS-C020452,CS(=O)(=O)CC1CCCN(C(=O)NC2CC2)C1,train,5,0,1,19059
pos,POS-C020453,CS(=O)(=O)CC1CCN(C(=O)c2cn(-c3cccc(Cl)c3)cn2)CC1,train,5,0,1,468997
pos,POS-C020454,CS(=O)(=O)CCC(=O)N1CCC(CCc2ccccc2)CC1,train,8,0,1,471331
pos,POS-C020455,CS(=O)(=O)CCC(=O)Nc1ccc(-n2cnc3ccccc32)cc1,train,5,0,1,167903
pos,POS-C020456,CS(=O)(=O)CCC(N)c1nc(-c2ccc(Cl)cc2)no1,train,8,0,1,449729
pos,POS-C020457,CS(=O)(=O)CCC(N)c1nc(-c2ccccc2F)no1,train,5,0,1,26582
pos,POS-C020458,CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1,train,5,0,1,502863
pos,POS-C020460,CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2cc(Cl)ccc21,train,8,0,1,307767
pos,POS-C020461,CS(=O)(=O)CCNC(=O)Nc1cc(-c2ccccc2)ns1,train,5,0,1,507557
pos,POS-C020462,CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,train,32,0,1,401761
pos,POS-C020464,CS(=O)(=O)CCc1ccc(NC(=O)C2(C(=O)O)CCCC2)cc1,train,5,0,1,520440
pos,POS-C020468,CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(Cl)c(C(F)(F)F)c1,train,8,0,1,141162
pos,POS-C020469,CS(=O)(=O)N(CC(=O)NC1CCCCC1)c1ccc2c3c(cccc13)CC2,train,5,0,1,321731
pos,POS-C020470,CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1,train,5,0,1,529932
pos,POS-C020471,CS(=O)(=O)N(CC(=O)Nc1ccc(Oc2ccccc2)cc1)c1ccccc1F,train,8,0,1,541486
pos,POS-C020473,CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1cccc(F)c1,train,8,0,1,61312
pos,POS-C020475,CS(=O)(=O)N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C(=O)N1CCOCC1,train,5,0,1,385840
pos,POS-C020476,CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)NC2CC3CCC2C3)cc1,train,8,0,1,490544
pos,POS-C020477,CS(=O)(=O)N1C2CCC1CC(NC(=O)Cn1ccc3ccccc31)C2,train,5,0,1,228604
pos,POS-C020478,CS(=O)(=O)N1CCC(C(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)CC1,train,8,0,1,230397
pos,POS-C020479,CS(=O)(=O)N1CCC(C(=O)N2CCC(COc3ccncc3Cl)CC2)CC1,train,8,0,1,234578
pos,POS-C020480,CS(=O)(=O)N1CCC(C(=O)N2CCCC(Oc3cnccn3)C2)CC1,train,5,0,1,153000
pos,POS-C020481,CS(=O)(=O)N1CCC(C(=O)N2CCN(CC(O)c3cccs3)CC2)CC1,train,8,0,1,196640
pos,POS-C020482,CS(=O)(=O)N1CCC(C(=O)NC2(c3ccccc3)CC2)CC1,train,5,0,1,148402
pos,POS-C020483,CS(=O)(=O)N1CCC(C(=O)NCC(c2ccco2)c2ccco2)CC1,train,5,0,1,187313
pos,POS-C020484,CS(=O)(=O)N1CCC(CNC(=O)CCC2CCCC2)CC1,train,8,0,1,515435
pos,POS-C020486,CS(=O)(=O)N1CCC(CNc2nc3ccccc3o2)CC1,train,13,0,1,73737
pos,POS-C020489,CS(=O)(=O)N1CCC(CNc2ncnc3cnccc23)CC1,train,8,0,1,74097
pos,POS-C020490,CS(=O)(=O)N1CCC(Cc2nc(-c3nccc4c3CCCC4)no2)CC1,train,5,0,1,231904
pos,POS-C020491,CS(=O)(=O)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1,train,5,0,1,173854
pos,POS-C020493,CS(=O)(=O)N1CCC(c2nnc3sc(-c4ccc(-c5ccc(Cl)cc5Cl)o4)nn23)CC1,train,2,0,1,242610
pos,POS-C020494,CS(=O)(=O)N1CCCC(NC(=O)c2cc3ccccc3[nH]2)C1,train,8,0,1,459222
pos,POS-C020495,CS(=O)(=O)N1CCCC(NC(=O)c2cccc(Cl)c2)C1,train,5,0,1,46548
pos,POS-C020496,CS(=O)(=O)N1CCCC(NC2CCC23CCCC3)C1,train,8,0,1,79850
pos,POS-C020497,CS(=O)(=O)N1CCCC(c2nnc3sc(CSc4ccc(Cl)cc4)nn23)C1,train,5,0,1,133590
pos,POS-C020498,CS(=O)(=O)N1CCCC1C(=O)Nc1nc2c(s1)CCCC2,train,8,0,1,50359
pos,POS-C020499,CS(=O)(=O)N1CCCC1C(=O)Nc1nc2cc3c(cc2s1)OCO3,train,8,0,1,64444
pos,POS-C020501,CS(=O)(=O)N1CCCCC1C(=O)N1CCC(C2CCOCC2)C1,train,8,0,1,154911
pos,POS-C020503,CS(=O)(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1,train,8,0,1,46765
pos,POS-C020506,CS(=O)(=O)N1CCC[C@@H]1CNC(=O)C1CCC(c2ccccc2)CC1,train,8,0,1,271292
pos,POS-C020507,CS(=O)(=O)N1CCC[C@@H]1CNC(=O)NCC1(N)C2CC3CC(C2)CC1C3,train,5,0,1,238104
pos,POS-C020508,CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc21,train,7,0,1,352350
pos,POS-C020510,CS(=O)(=O)N1CCN(C(=O)C2(c3cccc(Br)c3)CC2)Cc2ccccc21,train,5,0,1,482515
pos,POS-C020511,CS(=O)(=O)N1CCN(C(=O)Cn2c(=O)cnc3ccccc32)CC1,train,5,0,1,101085
pos,POS-C020512,CS(=O)(=O)N1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)CC1,train,8,0,1,539976
pos,POS-C020513,CS(=O)(=O)N1CCN(C(=O)c2cccc3cc[nH]c23)CC1,train,5,0,1,69081
pos,POS-C020514,CS(=O)(=O)N1CCN(CCOc2cccc(C(=O)O)c2)CC1,train,8,0,1,75601
pos,POS-C020515,CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1,train,12,0,1,357261
pos,POS-C020516,CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1,train,5,0,1,298386
pos,POS-C020517,CS(=O)(=O)N1CCN(c2ccc3cc(Cl)ccc3n2)CC1,train,5,0,1,509879
pos,POS-C020518,CS(=O)(=O)N1CCN(c2ccccc2NC(=O)CSc2nc(-c3ccccc3)cs2)CC1,train,8,0,1,338259
pos,POS-C020519,CS(=O)(=O)N1CCN(c2nc(-c3ccc(Cl)cc3Cl)cs2)CC1,train,5,0,1,62831
pos,POS-C020520,CS(=O)(=O)N1CCN(c2nc(C3CCCCC3)ns2)CC1,train,8,0,1,53064
pos,POS-C020521,CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21,train,18,0,1,104487
pos,POS-C020522,CS(=O)(=O)N1CCc2cc(C(=O)N3CCCC(C(=O)O)C3)ccc21,train,5,0,1,143141
pos,POS-C020524,CS(=O)(=O)N1N=C(c2ccco2)CC1c1cn(-c2ccccc2)nc1-c1cccs1,train,8,0,1,305752
pos,POS-C020525,CS(=O)(=O)NC(=O)CCNC(=O)CCc1nc(-c2ccsc2)no1,train,5,0,1,46185
pos,POS-C020526,CS(=O)(=O)NC(=O)CSc1ccncc1-c1cccnc1,train,10,0,2,40471
pos,POS-C020527,CS(=O)(=O)NC1CC(Nc2nc(-c3cccnc3)nc3c2CCC3)C1,train,8,0,1,184840
pos,POS-C020528,CS(=O)(=O)NC1CC(Nc2ncnc3[nH]ccc23)C1,train,5,0,1,16633
pos,POS-C020530,CS(=O)(=O)NCC1CCCCN1C(=O)N1CCc2ccccc21,train,8,0,1,150856
pos,POS-C020531,CS(=O)(=O)NCC1CCCCN1C(=O)NCC1(N2CCSCC2)CCCC1,train,8,0,1,238376
pos,POS-C020532,CS(=O)(=O)NCC1CCCCN1C(=O)NCCc1ccc(Cl)cc1,train,5,0,1,464342
pos,POS-C020534,CS(=O)(=O)NCCn1cc(C(O)c2ccccc2)nn1,train,5,0,1,29791
pos,POS-C020535,CS(=O)(=O)NCCn1nc(-c2cnccn2)cc1C1CC1,train,10,0,2,47462
pos,POS-C020536,CS(=O)(=O)NCCn1nc(C2CC2)n(-c2ccccc2)c1=O,train,5,0,1,72451
pos,POS-C020538,CS(=O)(=O)NCc1cn(-c2ccccc2Br)nn1,train,5,0,1,1083
pos,POS-C020539,CS(=O)(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,train,8,0,1,145728
pos,POS-C020540,CS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1Cl,train,5,0,1,273919
pos,POS-C020541,CS(=O)(=O)Nc1cc(C(=O)N2CCOCC23CC3)ccc1F,train,5,0,1,454537
pos,POS-C020542,CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1,train,5,0,1,159857
pos,POS-C020543,CS(=O)(=O)Nc1ccc(-c2coc3cc(OCc4cccc(C(=O)O)c4)ccc3c2=O)cc1,train,5,0,1,362128
pos,POS-C020544,CS(=O)(=O)Nc1ccc(-c2csc(Cc3ccc(F)cc3)n2)cc1,train,5,0,1,161874
pos,POS-C020545,CS(=O)(=O)Nc1ccc(-c2nc(Cc3cccnc3)no2)cc1,train,8,0,1,88470
pos,POS-C020546,CS(=O)(=O)Nc1ccc(C(=O)NCC2(O)CCC2)cc1,train,5,0,1,49048
pos,POS-C020547,CS(=O)(=O)Nc1ccc(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,5,0,1,285106
pos,POS-C020549,CS(=O)(=O)Nc1ccc2ncn(Cc3ccccc3)c(=O)c2c1,train,8,0,1,516465
pos,POS-C020550,CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1,train,8,0,1,273653
pos,POS-C020551,CS(=O)(=O)Nc1cccc2c1CCN(C(=O)NCC1CCC1)C2,train,5,0,1,150872
pos,POS-C020552,CS(=O)(=O)Nc1nnc(NC(=O)C2CCCC(F)(F)C2)s1,train,8,0,1,502876
pos,POS-C020553,CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1,train,5,0,1,521521
pos,POS-C020554,CS(=O)(=O)c1cc(C(=O)NC2CC2)ccc1Cl,train,5,0,1,12670
pos,POS-C020555,CS(=O)(=O)c1cc(C(=O)NCC(=O)N2CCCC2)cs1,train,5,0,1,29576
pos,POS-C020556,CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1,train,8,0,1,329254
pos,POS-C020557,CS(=O)(=O)c1cc(CNC(=O)C2(O)CCCC2)cc(C(F)(F)F)c1,train,5,0,1,98760
pos,POS-C020558,CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1,train,4,0,1,275398
pos,POS-C020559,CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3,train,5,0,1,306300
pos,POS-C020560,CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3,train,10,0,1,306243
pos,POS-C020561,CS(=O)(=O)c1cc(NC(=O)CC2C=CCC2)cc(C(=O)O)c1,train,5,0,1,458540
pos,POS-C020562,CS(=O)(=O)c1cc(NC(=O)c2ccc(Cn3cccn3)cc2)cc(C(=O)O)c1,train,5,0,1,243813
pos,POS-C020563,CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1,train,3,0,1,204859
pos,POS-C020564,CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1,train,6,0,1,494478
pos,POS-C020567,CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)C3CCC(C3)C2=O)c(Cl)c1,train,5,0,1,330080
pos,POS-C020568,CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1,train,5,0,1,509281
pos,POS-C020569,CS(=O)(=O)c1ccc(C(=O)N2CCOCC23CC3)cc1,train,5,0,1,70488
pos,POS-C020570,CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1,train,6,0,1,477618
pos,POS-C020572,CS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccsc2)C2CC2)cc1,train,8,0,1,222819
pos,POS-C020573,CS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccsc2)Cc2ccco2)cc1,train,5,0,1,285948
pos,POS-C020575,CS(=O)(=O)c1ccc(CCC(=O)N2CCCN(C3CCSC3)CC2)cc1,train,5,0,1,271328
pos,POS-C020576,CS(=O)(=O)c1ccc(CCC(=O)NCC2(c3cccs3)CCCC2)cc1,train,8,0,1,296025
pos,POS-C020577,CS(=O)(=O)c1ccc(CNC(=O)C2(C(=O)O)CC=CCC2)s1,train,5,0,1,510445
pos,POS-C020578,CS(=O)(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)CC2)cc1,train,8,0,1,271347
pos,POS-C020581,CS(=O)(=O)c1ccc(N2CCN(C3CC3)C(=O)C2)nc1,train,5,0,1,47087
pos,POS-C020582,CS(=O)(=O)c1ccc(N2CCN(Cc3cccs3)CC2)nc1,train,8,0,1,514183
pos,POS-C020583,CS(=O)(=O)c1ccc(NC(=O)N2CCCC(CC(=O)O)C2)cc1,train,5,0,1,106219
pos,POS-C020586,CS(=O)(=O)c1ccc(NCC2(O)CCCC2)nc1,train,5,0,1,31344
pos,POS-C020587,CS(=O)(=O)c1ccc(NCc2ccc(C(N)=O)cc2)cc1,train,5,0,1,93396
pos,POS-C020588,CS(=O)(=O)c1ccc(Nc2nc(-c3ccoc3)cs2)cc1,train,8,0,1,58112
pos,POS-C020589,CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1,train,8,0,1,530855
pos,POS-C020591,CS(=O)(=O)c1ccc2c(c1)sc1nc(-c3ccc(Cl)cc3)cn12,train,6,0,1,460677
pos,POS-C020594,CS(=O)(=O)c1ccc2ncnc(N3CC4(CCOCC4)C3C3CC3)c2c1,train,8,0,1,262360
pos,POS-C020597,CS(=O)(=O)c1cccc(C(=O)OC2CN(c3nc4ccccc4s3)C2)c1,train,8,0,1,204542
pos,POS-C020600,CS(=O)(=O)c1cccc(C[C@H](NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1,train,10,0,1,401647
pos,POS-C020601,CS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C3CCCCC3)cc2)c1,train,8,0,1,402722
pos,POS-C020602,CS(=O)(=O)c1cccc(NC(=O)N2CCC(c3cccc4ccccc34)CC2)c1,train,5,0,1,353458
pos,POS-C020603,CS(=O)(=O)c1cccc(OCc2cn(C3CCNCC3)nn2)c1,train,5,0,1,106713
pos,POS-C020604,CS(=O)(=O)c1cccc2sc(N3CCCC(O)C3)nc12,train,8,0,1,45555
pos,POS-C020606,CS(=O)(=O)c1ccccc1CC(=O)NC1CC1,train,5,0,1,28422
pos,POS-C020607,CS(=O)(=O)c1ccccc1CCNC(=O)[C@]12CCC[C@H]1NCC2,train,8,0,1,192716
pos,POS-C020608,CS(=O)(=O)c1ccccc1Cn1cc(C2CC2)nn1,train,8,0,1,43465
pos,POS-C020609,CS(=O)(=O)c1ccccc1N1CCCC1c1cccnc1,train,8,0,1,134583
pos,POS-C020611,CS(=O)(=O)c1cnn(CC(=O)NCC2CCCO2)c1,train,5,0,1,18007
pos,POS-C020612,CS(=O)(=O)c1csc(C(=O)N2CCC(NC(=O)c3ccccc3)CC2)c1,train,5,0,1,218029
pos,POS-C020613,CS(=O)(=O)c1nc(-c2cc3c(c(S(C)(=O)=O)n2)CCCCC3)cc2c1CCCCC2,train,4,0,1,343160
pos,POS-C020615,CS(=O)(=O)c1nc2cc(I)c(Cl)cc2[nH]1,train,5,0,1,437272
pos,POS-C020616,CS(=O)(=O)c1sccc1-c1noc(C2(C#N)CCCCC2)n1,train,5,0,1,64194
pos,POS-C020617,CS(=O)(=O)n1cc2c(n1)CN([C@H]1CO[C@H](c3cc(F)ccc3F)[C@@H](N)C1)C2,train,10,0,1,178985
pos,POS-C020618,CS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1,train,5,0,1,120022
pos,POS-C020619,CS/C=C/C(=O)NCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,5,0,1,450804
pos,POS-C020620,CS/C=C/C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C,train,5,0,1,269795
pos,POS-C020623,CSC1(CNC(=O)[C@H]2OCCO[C@H]2c2ccccc2)CCOCC1,train,8,0,1,234350
pos,POS-C020625,CSC1=NC2(CCCCC2)C2=C(CCCC2)N1,train,8,0,1,511492
pos,POS-C020627,CSC1=N[S@@+]([O-])c2ccccc2N1,train,16,0,1,438423
pos,POS-C020629,CSC1CC2CCC(C1)N2C(=O)Nc1ccc2c(c1)OCO2,train,8,0,1,142658
pos,POS-C020630,CSCC(C)(C)C(=O)N1CC(=O)Nc2ccccc2C1,train,5,0,1,105717
pos,POS-C020632,CSCC(C)C(=O)N1CCOCC1CC(=O)O,train,5,0,1,18932
pos,POS-C020636,CSCC1CCCN1C(=O)c1ncnc2sccc12,train,8,0,1,43764
pos,POS-C020637,CSCC1CN(/N=C/c2ccc([N+](=O)[O-])o2)C(=O)O1,train,10,0,1,1563
pos,POS-C020638,CSCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O,train,8,0,1,448106
pos,POS-C020640,CSCCC(C(=O)N1CCCCC1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O,train,5,0,1,215950
pos,POS-C020642,CSCCC(C(=O)Nc1ccc2c(ccn2C)c1)n1cccc1,train,8,0,1,221822
pos,POS-C020645,CSCCC(C(=O)Nc1nnc(C2CCCO2)s1)n1cccc1,train,5,0,1,106567
pos,POS-C020646,CSCCC(CO)NC(=O)c1cc(-c2ccccn2)n[nH]1,train,10,0,1,72144
pos,POS-C020649,CSCCC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)O,train,5,0,1,102013
pos,POS-C020650,CSCCC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O,train,5,0,1,103512
pos,POS-C020653,CSCCC(NC(=O)NCCc1ccccc1)c1nc2ccccc2[nH]1,train,8,0,1,540017
pos,POS-C020654,CSCCC(NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O,train,5,0,1,148774
pos,POS-C020655,CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,train,5,0,1,479333
pos,POS-C020656,CSCCC(NC(=O)c1ccc(C)cc1)C(=O)O,train,5,0,1,47752
pos,POS-C020658,CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2ccc(C)nn2)C1,train,8,0,1,526771
pos,POS-C020659,CSCCC(NC(C)=O)C(=O)O,train,5,0,1,431893
pos,POS-C020660,CSCCC(NCc1ccc(-c2ccccc2)o1)C(=O)O,train,5,0,1,140764
pos,POS-C020661,CSCCC(O)CNC(=O)c1ccc(-c2ccsc2)cc1,train,8,0,1,463098
pos,POS-C020663,CSCCNc1cnn(-c2nc3ccccc3[nH]2)c(=O)c1Cl,train,8,0,1,60553
pos,POS-C020665,CSCC[C@@H](CO)NC(=O)c1c[nH]c2c(C(C)C)cccc2c1=O,train,8,0,1,230922
pos,POS-C020666,CSCC[C@@H](CO)NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,train,5,0,1,531382
pos,POS-C020671,CSCC[C@@H](NC(=O)c1cc2ccccc2o1)C(=O)N1CCN(Cc2ccccc2)CC1,train,8,0,1,379556
pos,POS-C020672,CSCC[C@H](N)C(=O)N[C@@]1(C(=O)O)CS(=O)(=O)[C@H]2[C@H](C(=O)O)[C@H]21,train,5,0,1,31520
pos,POS-C020673,CSCC[C@H](N)C(=O)O,train,13,0,1,426855
pos,POS-C020674,CSCC[C@H](NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O,train,5,0,1,286692
pos,POS-C020675,CSCC[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,5,0,1,525670
pos,POS-C020676,CSCC[C@H](NC(=O)CCn1cc(C(C)=O)c2ccccc21)C(=O)O,train,5,0,1,224887
pos,POS-C020677,CSCC[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,8,0,1,547336
pos,POS-C020678,CSCC[C@H](NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O,train,5,0,1,366890
pos,POS-C020679,CSCC[C@H](NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)O,train,5,0,1,142552
pos,POS-C020680,CSCC[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,train,5,0,1,234371
pos,POS-C020681,CSCC[C@H](NC(=O)Cc1csc(-c2ccc(C(C)C)cc2)n1)C(=O)O,train,5,0,1,264305
pos,POS-C020682,CSCC[C@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,train,5,0,1,313210
pos,POS-C020683,CSCC[C@H](NC(=O)Cn1cc(C(C)=O)c2ccccc21)C(=O)O,train,5,0,1,180442
pos,POS-C020684,CSCC[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,train,5,0,1,545409
pos,POS-C020685,CSCC[C@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,8,0,1,545401
pos,POS-C020686,CSCC[C@H](NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O,train,5,0,1,108836
pos,POS-C020687,CSCC[C@H](NC(=O)N1CC(C)CC(C)C1)C(=O)O,train,5,0,1,53600
pos,POS-C020689,CSCC[C@H](NC(=O)N1c2ccccc2NC(=O)[C@@H]1C(C)C)C(=O)O,train,5,0,1,190570
pos,POS-C020690,CSCC[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,145772
pos,POS-C020692,CSCC[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,5,0,1,139622
pos,POS-C020694,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,train,5,0,1,424468
pos,POS-C020695,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,train,8,0,1,395642
pos,POS-C020696,CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)C(N)=O,train,8,0,1,425212
pos,POS-C020697,CSCC[C@H](NC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)O,train,8,0,1,280371
pos,POS-C020698,CSCC[C@H](NC(=O)c1cc2ccccc2[nH]1)C(=O)O,train,5,0,1,66617
pos,POS-C020700,CSCC[C@H](NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,train,5,0,1,99240
pos,POS-C020701,CSCC[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,train,5,0,1,99235
pos,POS-C020703,CSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O,train,8,0,1,18756
pos,POS-C020706,CSCc1cc(F)ccc1CNC(=O)c1nnn(C2CCNC2)c1C(F)F,train,8,0,1,179079
pos,POS-C020709,CSCc1cn(Cc2noc3c2CCCC3)nn1,train,8,0,1,29848
pos,POS-C020711,CSCc1nnc2sc(-c3cc4ccccc4o3)nn12,train,5,0,1,36240
pos,POS-C020713,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,5,0,1,417181
pos,POS-C020714,CSc1c2c(oc(=O)c1C#N)-c1cn(-c3ccccc3)nc1CC2,train,5,0,1,199221
pos,POS-C020715,CSc1cc(-c2ccc(Cl)cc2Cl)[nH]c(=O)c1C#N,train,5,0,1,54191
pos,POS-C020716,CSc1cc(C)n(Cc2ccccc2)c(=S)c1C(C)=O,train,16,0,2,133001
pos,POS-C020718,CSc1cc2c(cc1NC(=O)N1CCC(C3CCOCC3)C1)OCCO2,train,8,0,1,480777
pos,POS-C020719,CSc1ccc(C(=O)/C=C/c2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1,train,21,0,1,338722
pos,POS-C020720,CSc1ccc(C(=O)N2CC(Cn3cc(Cl)cn3)C2)cc1,train,8,0,1,92218
pos,POS-C020721,CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,train,10,0,1,449390
pos,POS-C020722,CSc1ccc(C(O)CNC(=O)NCc2ccccc2)cc1,train,5,0,1,524513
pos,POS-C020723,CSc1ccc(C(O)CNc2ncnc3ccsc23)cc1,train,5,0,1,91172
pos,POS-C020724,CSc1ccc(C(O)CNc2ncnc3ncccc23)cc1,train,8,0,1,128770
pos,POS-C020726,CSc1ccc(CN2CCC3CN(c4ccccn4)CC32)cc1,train,8,0,1,535111
pos,POS-C020727,CSc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1,train,8,0,1,293450
pos,POS-C020731,CSc1ccc(CNc2cnc3[nH]ncc3c2)cc1,train,5,0,1,453962
pos,POS-C020732,CSc1ccc(Cl)c(C(=O)Nc2cccn3c(C)nnc23)c1,train,5,0,1,85330
pos,POS-C020733,CSc1ccc(Cn2nc(-c3ccc4c(c3)OCCCO4)ccc2=O)cc1,train,5,0,1,308698
pos,POS-C020734,CSc1ccc(NC(=O)CCNc2cnc3cnccn23)cc1,train,8,0,1,132193
pos,POS-C020735,CSc1ccc(NC(=O)N2CCC3(C2)Nc2cccnc2N=C3NC2CCCC2)cc1,train,8,0,1,358047
pos,POS-C020736,CSc1ccc(NS(=O)(=O)c2cccc3c2OCCC3)nc1,train,8,0,1,93608
pos,POS-C020738,CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1,train,13,0,1,25590
pos,POS-C020740,CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2,train,24,0,1,292962
pos,POS-C020741,CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,train,16,0,1,321886
pos,POS-C020742,CSc1ccc2nc(NC(=O)CCOc3ccccc3)sc2c1,train,5,0,1,164710
pos,POS-C020743,CSc1cccc(C(=O)Nc2ccc3scnc3c2)c1,train,8,0,1,84264
pos,POS-C020744,CSc1cccc(C(=O)Nc2nc(-c3ccccn3)cs2)c1,train,8,0,1,119469
pos,POS-C020745,CSc1cccc(NC(=O)C2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)c1,train,8,0,1,336645
pos,POS-C020747,CSc1cccc(NC(=O)N2CCCC(C)(C(=O)NCc3ccc(C)cc3)C2)c1,train,5,0,1,358711
pos,POS-C020749,CSc1cccc(NC(=O)c2sccc2S(=O)(=O)N(C)c2ccc(F)cc2)c1,train,5,0,1,533005
pos,POS-C020750,CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1,train,4,0,1,303118
pos,POS-C020751,CSc1cccc2sc(N3CC(n4nccn4)C3)nc12,train,13,0,2,507269
pos,POS-C020752,CSc1cccc2sc(N3CCC(F)(F)CC3)nc12,train,6,0,1,41430
pos,POS-C020753,CSc1ccccc1-c1nnc(NC(=O)Cc2ccccc2)o1,train,5,0,1,162344
pos,POS-C020754,CSc1ccccc1-c1nnc(NC(=O)c2ccc(F)cc2)o1,train,5,0,1,117389
pos,POS-C020756,CSc1ccccc1C(=O)N1CCCC(Oc2ccncc2)C1,train,8,0,1,217211
pos,POS-C020757,CSc1ccccc1C(=O)N1CCN(c2ccc3nnn(C)c(=O)c3c2)CC1,train,5,0,1,285445
pos,POS-C020758,CSc1ccccc1C(=O)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1,train,5,0,1,246764
pos,POS-C020759,CSc1ccccc1C(=O)Nc1cnn(C2CCOCC2)c1,train,8,0,1,138137
pos,POS-C020760,CSc1ccccc1C(=O)Nc1nc(C(C)(C)C)cs1,train,8,0,1,99875
pos,POS-C020761,CSc1ccccc1C(=O)OCc1cc(-c2ccccc2)on1,train,4,0,1,202670
pos,POS-C020767,CSc1ccccc1NS(=O)(=O)c1cc2c(s1)CCN(C(=O)C1CC1)C2,train,5,0,1,530231
pos,POS-C020768,CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12,train,8,0,1,322385
pos,POS-C020769,CSc1n[nH]c(-c2ccc(Cl)cc2Cl)n1,train,8,0,1,444442
pos,POS-C020770,CSc1n[nH]c(-c2ccco2)n1,train,16,0,1,433224
pos,POS-C020771,CSc1n[nH]c(NCc2cccc(C)c2)n1,train,8,0,1,448147
pos,POS-C020772,CSc1nc(-c2ccc(Cl)cc2Cl)[nH]c(=O)c1C#N,train,5,0,1,34404
pos,POS-C020773,CSc1nc(-c2ccccc2)nc(Nc2ccccc2)c1C#N,train,5,0,1,200944
pos,POS-C020777,CSc1nc(=O)c(Cc2ccccc2)c(C)[nH]1,train,8,0,1,451498
pos,POS-C020778,CSc1nc(=O)c(Cc2ccccc2)n[nH]1,train,8,0,1,11884
pos,POS-C020779,CSc1nc(=O)c2c([nH]1)-c1ccccc1CC21CCCC1,train,7,0,1,171859
pos,POS-C020783,CSc1nc(C(F)F)cc(N2CCN(c3ccnc(C4CC4)n3)CC2)n1,train,4,0,1,179010
pos,POS-C020784,CSc1nc(C)c(C)c(N2CCN(Cc3c4c(nn3C)CCC4)CC2)n1,train,6,0,1,271552
pos,POS-C020785,CSc1nc(C)c(C)c(N2CCN(Cc3sc(C)nc3C)CC2)n1,train,8,0,1,195095
pos,POS-C020786,CSc1nc(C)c(C)c(N2CCN(c3ccccn3)CC2)n1,train,8,0,1,146966
pos,POS-C020787,CSc1nc(C)c(C)c(N2CCN(c3ccnc(C4CC4)n3)CC2)n1,train,8,0,1,232509
pos,POS-C020788,CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1,train,13,0,1,457070
pos,POS-C020791,CSc1nc(C)cc(N2CC(N3CC4CCCC4C3)C2)n1,train,8,0,1,153049
pos,POS-C020792,CSc1nc(C)cc(N2CCC(C(=O)NC(C)(C)C)C2)n1,train,7,0,1,113995
pos,POS-C020794,CSc1nc(C)cc(N2CCN(Cc3ccccc3)C(=O)C2)n1,train,8,0,1,181402
pos,POS-C020795,CSc1nc(C)cc(N2CCN(S(=O)(=O)C3CC3)CC2)n1,train,6,0,1,51565
pos,POS-C020796,CSc1nc(C)cc(N2CCN(c3nc(C)ns3)CC2)n1,train,8,0,1,49620
pos,POS-C020798,CSc1nc(C2CC2)cc(N2CCN(C(=O)C3CCCO3)CC2)n1,train,5,0,1,526420
pos,POS-C020799,CSc1nc(C2CC2)cc(N2CCN(Cc3ccccn3)CC2)n1,train,8,0,1,229582
pos,POS-C020800,CSc1nc(C2CC2)cc(N2CCN(Cc3ncoc3C(C)C)CC2)n1,train,8,0,1,270727
pos,POS-C020801,CSc1nc(C2CCC2)cc(N2CCN(Cc3cc(C)on3)CC2)n1,train,8,0,1,234109
pos,POS-C020802,CSc1nc(N(C)CC(=O)O)c2c3c(sc2n1)CCCC3,train,8,0,1,68925
pos,POS-C020803,CSc1nc(N)nc(SCC(=O)Nc2c(C)cccc2C)c1C#N,train,5,0,1,132248
pos,POS-C020805,CSc1nc(N)nc(SCc2ccccc2Cl)c1C#N,train,5,0,1,36661
pos,POS-C020806,CSc1nc(N2CCCCC2)c2cnn(CCNC(=O)Cc3cccs3)c2n1,train,8,0,1,266092
pos,POS-C020808,CSc1nc(NCCCn2ccnc2)cc(C(C)(C)C)n1,train,16,0,2,113035
pos,POS-C020809,CSc1nc(NNC(=S)NC(=O)c2ccccc2)c2c3c(sc2n1)CCCC3,train,5,0,1,533823
pos,POS-C020810,CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,train,6,0,1,472060
pos,POS-C020813,CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3,train,13,0,2,451922
pos,POS-C020815,CSc1nc2c(c(=O)n1-c1cccc(Cl)c1C)CCCC2,train,16,0,2,129660
pos,POS-C020818,CSc1nc2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2[nH]1,train,13,0,1,80499
pos,POS-C020819,CSc1nc2cc3c(cc2n1C(=O)c1cccc(Cl)c1)OCCO3,train,5,0,1,157409
pos,POS-C020820,CSc1nc2ccc(Br)cc2[nH]1,train,16,0,1,437792
pos,POS-C020822,CSc1nc2ccc(NS(=O)(=O)c3ccc(Br)s3)cc2s1,train,5,0,1,34884
pos,POS-C020825,CSc1nc2ccsc2c(=O)n1CC1CC(=O)N(Cc2ccccc2)C1,train,8,0,1,249480
pos,POS-C020827,CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,train,6,0,1,13542
pos,POS-C020828,CSc1nc2sc3c(c2c(=O)n1Cc1ccco1)CCC3,train,5,0,1,87909
pos,POS-C020829,CSc1nc2sc3c(c2c(=S)[nH]1)CCCC3,train,8,0,1,13588
pos,POS-C020831,CSc1ncc(Br)c(N2CC(C)OC(C)C2)n1,train,8,0,1,17061
pos,POS-C020832,CSc1ncc(Br)c(N2CC(n3nccn3)C2)n1,train,8,0,1,1103
pos,POS-C020834,CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1,train,8,0,1,452431
pos,POS-C020836,CSc1ncc(Br)c(NCCCn2ccnc2)n1,train,8,0,1,15396
pos,POS-C020837,CSc1ncc(Br)c(NCc2nnc(C)o2)n1,train,13,0,1,558945
pos,POS-C020838,CSc1ncc(C#N)c(N(C)C2CN(c3ccccn3)C2)n1,train,8,0,1,458035
pos,POS-C020839,CSc1ncc(C#N)c(N2CC(Cn3ccnc3C)C2)n1,train,8,0,1,67614
pos,POS-C020840,CSc1ncc(C#N)c(N2CCC(C(F)(F)F)CC2)n1,train,6,0,1,505527
pos,POS-C020841,CSc1ncc(C)c(N2CCN(Cc3noc(C)n3)CC2)n1,train,8,0,1,76291
pos,POS-C020845,CSc1ncc(CC(=O)O)c(Sc2ccc(Cl)cc2)n1,train,16,0,1,36515
pos,POS-C020846,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,train,5,0,1,491992
pos,POS-C020847,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)n1,train,5,0,1,304755
pos,POS-C020848,CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(F)cc2)n1,train,5,0,1,304827
pos,POS-C020849,CSc1ncc(Cl)c(C(=O)NCC(c2ccc(C(C)(C)C)cc2)N2CCCC2)n1,train,8,0,1,344004
pos,POS-C020850,CSc1ncc2ccc(=O)n([C@H]3CCC[C@]3(C)O)c2n1,train,8,0,1,68894
pos,POS-C020852,CSc1nccc(N2CCCN(S(=O)(=O)C3CC3)CC2)n1,train,5,0,1,51553
pos,POS-C020853,CSc1nccc(N2CCN(C(=O)OC(C)(C)C)CC2)n1,train,5,0,1,78202
pos,POS-C020855,CSc1nccc(N2CCN(c3ncncc3F)CC2)n1,train,8,0,1,451655
pos,POS-C020857,CSc1nccc(Oc2ccc(N3CCOCC3)cc2)n1,train,8,0,1,96454
pos,POS-C020859,CSc1ncccc1C(=O)N1CC2(CC(c3ccccc3)C2)C1,train,8,0,1,253377
pos,POS-C020860,CSc1ncccc1C(=O)N1CCC(COc2ccc(F)cn2)C1,train,5,0,1,171013
pos,POS-C020861,CSc1ncccc1C(=O)N1CCC(Oc2ncccn2)C1,train,5,0,1,94186
pos,POS-C020863,CSc1ncccc1C(=O)NCC(C)(O)Cc1ccsc1,train,8,0,1,99173
pos,POS-C020864,CSc1ncccc1C(=O)NCC(C)(O)c1cccs1,train,5,0,1,66485
pos,POS-C020865,CSc1ncccc1C(=O)NCC(O)(c1ccoc1)c1cccs1,train,5,0,1,164794
pos,POS-C020866,CSc1ncccc1C(=O)NCC1(N2CCOCC2)CCC1,train,8,0,1,150589
pos,POS-C020868,CSc1ncccc1C(=O)NCC1CCN(c2ccnc(C)c2)CC1,train,4,0,1,265874
pos,POS-C020869,CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1,train,8,0,1,489106
pos,POS-C020870,CSc1ncn(-c2nc(N(C)C)nc(N3CCCCCC3)n2)n1,train,8,0,1,78516
pos,POS-C020871,CSc1ncn(-c2nc(NC(C)C)nc(NC(C)C)n2)n1,train,16,0,2,32819
pos,POS-C020873,CSc1nn2c(C)cc(C)nc2c1-c1cc(-c2ccc(C)cc2)n[nH]1,train,8,0,1,250427
pos,POS-C020875,CSc1nnc(C)c(=O)n1COC(=O)c1cccc(F)c1,train,8,0,1,38300
pos,POS-C020876,CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1,train,8,0,1,478310
pos,POS-C020877,CSc1nnc(CSc2ncccn2)n1CCc1ccccc1,train,8,0,1,517549
pos,POS-C020884,CSc1nsc(SCC(=O)Nc2cc(C)on2)n1,train,8,0,1,439684
pos,POS-C020885,CSc1nsc(SCC(=O)Nc2nncs2)n1,train,10,0,1,433245
pos,POS-C020886,CSc1nsc(SCC2=NNC(=O)c3ccccc3O2)n1,train,5,0,1,22051
pos,POS-C020887,CSc1nsc(SCCC(=O)Nc2ccccc2)n1,train,5,0,1,25637
pos,POS-C020888,C[C@@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)O)n1nnc2ccccc2c1=O,train,5,0,1,144454
pos,POS-C020889,C[C@@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)n1nnc2ccccc2c1=O,train,5,0,1,307522
pos,POS-C020890,C[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,train,5,0,1,478647
pos,POS-C020893,C[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21,train,5,0,1,250853
pos,POS-C020897,C[C@@H](C(=O)O)n1sc2ccccc2c1=O,train,8,0,1,9965
pos,POS-C020898,C[C@@H](C(=O)OCc1ccccc1)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,train,5,0,1,300678
pos,POS-C020899,C[C@@H](C(N)=S)[C@](O)(Cn1cncn1)c1cc(F)ccc1F,train,5,0,1,41482
pos,POS-C020900,C[C@@H](C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21,train,8,0,1,405464
pos,POS-C020901,C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,train,8,0,1,17664
pos,POS-C020903,C[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O,train,5,0,1,276136
pos,POS-C020904,C[C@@H](CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cnn(C)c2)c1=O,train,5,0,1,208993
pos,POS-C020905,C[C@@H](CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cccnc2)n1,train,6,0,1,276415
pos,POS-C020906,C[C@@H](CO)NS(=O)(=O)c1cc(F)ccc1NCc1ccn(C)n1,train,8,0,1,454980
pos,POS-C020908,C[C@@H](COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F,train,8,0,1,288972
pos,POS-C020909,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](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@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,train,8,0,1,557004
pos,POS-C020910,C[C@@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](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@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,train,8,0,1,426069
pos,POS-C020912,C[C@@H](Cn1cc(C2CC2)nn1)NC(=O)C1(C)CCCOC1,train,8,0,1,113808
pos,POS-C020914,C[C@@H](N)C1CCC(C(=O)Nc2ccncc2)CC1,train,5,0,1,76655
pos,POS-C020915,C[C@@H](N)COc1ccc(-c2cnc3ccc(N[C@H](C)c4cccc(F)c4)nn23)cc1,train,5,0,1,353330
pos,POS-C020916,C[C@@H](N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,train,8,0,1,127859
pos,POS-C020917,C[C@@H](N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1,train,13,0,2,21558
pos,POS-C020919,C[C@@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1,train,8,0,1,391305
pos,POS-C020920,C[C@@H](NC(=O)CNC(=O)c1cccc(F)c1)c1ccccc1,train,5,0,1,166802
pos,POS-C020921,C[C@@H](NC(=O)Cn1cc(C2(O)CCOCC2)nn1)c1ccccc1,train,5,0,1,188411
pos,POS-C020925,C[C@@H](NC(=O)[C@@H](CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)[C@@H](N2C(=O)OC[C@@H]2c2ccccc2)[C@H]1/C=C/c1ccccc1)c1ccccc1,train,8,0,1,420621
pos,POS-C020926,C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCO,train,13,0,1,389239
pos,POS-C020927,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,8,0,1,406173
pos,POS-C020928,C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O,train,8,0,1,419635
pos,POS-C020931,C[C@@H](NC(=O)c1ccc2ncsc2c1)c1ncccc1F,train,5,0,1,83757
pos,POS-C020933,C[C@@H](NC(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1,train,8,0,1,390729
pos,POS-C020935,C[C@@H](NC(=O)c1cnn(C)c1-n1cccc1)C(=O)O,train,5,0,1,27042
pos,POS-C020937,C[C@@H](NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1,train,5,0,1,521506
pos,POS-C020940,C[C@@H](NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1,train,5,0,1,325320
pos,POS-C020942,C[C@@H](N[C@H]1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12,train,13,0,1,367112
pos,POS-C020943,C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,train,8,0,1,366298
pos,POS-C020945,C[C@@H](Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1,train,8,0,1,537726
pos,POS-C020946,C[C@@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1,train,5,0,1,544404
pos,POS-C020949,C[C@@H](O)[C@@H](N)C(=O)O,train,5,0,1,424899
pos,POS-C020950,C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O,train,5,0,1,424473
pos,POS-C020951,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,8,0,1,382533
pos,POS-C020952,C[C@@H](O)[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)[C@@H](C)O,train,8,0,1,238027
pos,POS-C020953,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,train,5,0,1,544297
pos,POS-C020954,C[C@@H](O)[C@H](N)c1nnc([C@H](CCC(N)=O)NC(=O)N[C@@H](CO)C(=O)O)o1,train,5,0,1,53241
pos,POS-C020955,C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO,train,5,0,1,368161
pos,POS-C020956,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)[C@H](C)[C@H]12,train,5,0,1,146004
pos,POS-C020959,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,16,0,1,345802
pos,POS-C020960,C[C@@H](O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,train,8,0,1,25198
pos,POS-C020961,C[C@@H](O)c1nnc(C2CC(NC(=O)c3cc(-c4ccccc4)no3)C2)o1,train,5,0,1,211725
pos,POS-C020963,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,16,0,1,491690
pos,POS-C020964,C[C@@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,train,23,0,1,312087
pos,POS-C020965,C[C@@H](Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,train,5,0,1,392194
pos,POS-C020966,C[C@@H](Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl,train,5,0,1,376455
pos,POS-C020968,C[C@@H](Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O,train,5,0,1,348535
pos,POS-C020970,C[C@@H](Oc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)C(=O)O,train,2,0,1,198277
pos,POS-C020973,C[C@@H]([C@H](C)O)[C@H](N)C(=O)O,train,5,0,1,429080
pos,POS-C020974,C[C@@H](c1ccc(-c2ccccc2)c(F)c1)c1cc(/N=C(\N)N2CCOCC2)on1,train,8,0,1,335713
pos,POS-C020975,C[C@@H](c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21,train,8,0,1,361572
pos,POS-C020976,C[C@@H](c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1,train,5,0,1,478598
pos,POS-C020978,C[C@@H](c1ccccc1)N1C[C@@H](C(=O)O)CC1=O,train,8,0,1,44222
pos,POS-C020979,C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@@](Cn1cncn1)(OCOP(=O)(O)O)c1ccc(F)cc1F,train,16,0,1,348976
pos,POS-C020980,C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1cc(F)ccc1F,train,13,0,1,328596
pos,POS-C020981,C[C@@H](c1nc(-c2ccc(C#N)cc2)cs1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,train,5,0,1,328591
pos,POS-C020982,C[C@@H](c1nc(C2(c3ccccc3Br)CC2)no1)N(C)C,train,5,0,1,458558
pos,POS-C020985,C[C@@H]1C(=O)c2c(O)c3c(c(C(CC(=O)O)c4ccccc4)c2O[C@@H]1C)OC(C)(C)C=C3,train,8,0,1,377890
pos,POS-C020986,C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O,train,3,0,1,413412
pos,POS-C020987,C[C@@H]1CC(=O)C2=C(C1)C[C@@H](O)[C@@]1(O)C2C(=O)c2cccc(O)c2[C@@H]1O,train,5,0,1,534202
pos,POS-C020988,C[C@@H]1CC(=O)NN=C1c1ccc(N)cc1,train,8,0,1,14315
pos,POS-C020989,C[C@@H]1CC(=O)NN=C1c1ccc(N2CCOCC2)c(F)c1,train,5,0,1,98795
pos,POS-C020990,C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2N1,train,5,0,1,334748
pos,POS-C020991,C[C@@H]1CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1,train,13,0,2,239679
pos,POS-C020992,C[C@@H]1CC(=O)c2ncnc(N3CCN(C(=O)OC(C)(C)C)CC3)c21,train,8,0,1,193359
pos,POS-C020993,C[C@@H]1CCC2(NC1)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](C)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,7,0,1,419238
pos,POS-C020995,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,train,8,0,1,400654
pos,POS-C020996,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CNC3=O,train,6,0,1,359883
pos,POS-C020998,C[C@@H]1CCC2[C@@H](C)C(=O)OC3O[C@@]4(C)CCC1[C@]32OO4,train,5,0,1,111924
pos,POS-C020999,C[C@@H]1CCCC2=CC(=O)[C@@H]3[C@@H](C3(C)C)[C@]21C,train,8,0,1,111558
pos,POS-C021000,C[C@@H]1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1,train,8,0,1,333921
pos,POS-C021002,C[C@@H]1CCC[C@H](C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,train,8,0,1,75107
pos,POS-C021003,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1nc(Cl)nc2[nH]ccc12,train,12,0,2,137144
pos,POS-C021004,C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12,train,29,0,1,463251
pos,POS-C021005,C[C@@H]1CCN(C)C[C@@H]1N(C)c1ncnc2[nH]ccc12,train,8,0,1,455425
pos,POS-C021006,C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)c1nc(Cl)nc2[nH]ccc12,train,8,0,1,291727
pos,POS-C021007,C[C@@H]1CCN(c2nc3cc(Cl)ccc3o2)CCN1,train,8,0,1,44885
pos,POS-C021008,C[C@@H]1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21,train,8,0,1,387318
pos,POS-C021012,C[C@@H]1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,5,0,1,396992
pos,POS-C021013,C[C@@H]1CC[C@@]2(NC1)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](C)[C@H](O)[C@@H](O)[C@H]7O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,6,0,1,419224
pos,POS-C021014,C[C@@H]1CC[C@@]2(NC1)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](C)[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,train,6,0,1,422709
pos,POS-C021016,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC(=O)[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](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,4,0,1,555895
pos,POS-C021017,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)C[C@@H](O[C@@H]6O[C@H](C)[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](C)[C@H](O)[C@@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,5,0,1,422256
pos,POS-C021018,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](OCCC(CO[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)CO[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)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,8,0,1,426323
pos,POS-C021020,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](O[C@@H]7OC[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]1[C@@H]2C,train,5,0,1,422261
pos,POS-C021024,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]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,8,0,1,422284
pos,POS-C021027,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]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[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,train,8,0,1,425289
pos,POS-C021029,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[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]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@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C,train,5,0,1,425135
pos,POS-C021030,C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[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]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]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,5,0,1,426335
pos,POS-C021032,C[C@@H]1CC[C@H](O)/C=C/C(=O)O[C@H](C)CC[C@H](O)/C=C/C(=O)O1,train,5,0,1,464838
pos,POS-C021033,C[C@@H]1CC[C@H](O)CN1C(=O)Nc1c(-c2ccccc2)[nH]c2ccccc12,train,8,0,1,487328
pos,POS-C021034,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,5,0,1,359899
pos,POS-C021035,C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32O4,train,5,0,1,111854
pos,POS-C021038,C[C@@H]1CC[C@]2(C)C3(C)CC[C@@]2(OC3=O)[C@@]12C[C@H](c1ccoc1)OC2=O,train,5,0,1,484055
pos,POS-C021039,C[C@@H]1CCc2ncc(F)cc2[C@H]2CCCN2c2ccn3ncc(c3n2)C(=O)N1,train,5,0,1,284662
pos,POS-C021040,C[C@@H]1CN(C(=O)N2CCC(n3ccc(C(=O)O)n3)CC2)C[C@H](C)O1,train,8,0,1,152947
pos,POS-C021041,C[C@@H]1CN(C(=O)NC2CCC3CCCCC3C2)C[C@H]1C(N)=O,train,5,0,1,197418
pos,POS-C021045,C[C@@H]1CN(C(=O)c2ccc(NC(=O)c3cc(O[C@H](C)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)C[C@H](C)N1,train,10,0,1,385573
pos,POS-C021046,C[C@@H]1CN(C(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)C[C@H](C)O1,train,8,0,1,313658
pos,POS-C021047,C[C@@H]1CN(C(N)=O)C[C@H](c2nc(C3CC3)no2)O1,train,5,0,1,17588
pos,POS-C021048,C[C@@H]1CN(C)C[C@H](C(=O)O)O1,train,8,0,1,431857
pos,POS-C021049,C[C@@H]1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)C[C@H](C)O1,train,4,0,1,406112
pos,POS-C021051,C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H](C)CN1C(=O)c1cc2c(C(=O)C(=O)N(C)C)cn(C)c2cc1Cl,train,5,0,1,393084
pos,POS-C021052,C[C@@H]1CN(Cc2ccccc2)C[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,train,7,0,1,342344
pos,POS-C021053,C[C@@H]1CN(Cc2cn(-c3ccc4nc[nH]c4c3)nn2)C[C@H](C)O1,train,8,0,1,463219
pos,POS-C021055,C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,train,5,0,1,251747
pos,POS-C021057,C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1,train,6,0,1,320559
pos,POS-C021058,C[C@@H]1CN(c2cccnc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21,train,5,0,1,201316
pos,POS-C021060,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,train,8,0,1,370898
pos,POS-C021064,C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C,train,5,0,1,504770
pos,POS-C021067,C[C@@H]1COCCN1Cc1cn(-c2ccnc(CO)c2)nn1,train,8,0,1,510814
pos,POS-C021069,C[C@@H]1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1,train,4,0,1,285544
pos,POS-C021071,C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)[C@H](C(F)(F)F)CC2,train,6,0,1,254775
pos,POS-C021072,C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1,train,6,0,1,318439
pos,POS-C021073,C[C@@H]1COCCN1c1cc(C2([S@@](C)(=N)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1,train,8,0,1,293656
pos,POS-C021074,C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1,train,8,0,1,293664
pos,POS-C021075,C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2[C@H](C)COC[C@@H]2C)n1,train,4,0,1,297632
pos,POS-C021076,C[C@@H]1COC[C@@](CO)(CNC(=O)c2ccnc(C(F)(F)F)c2)N1C,train,8,0,1,514335
pos,POS-C021077,C[C@@H]1COC[C@@](CO)(CNCc2ccc(C#N)cc2)N1C,train,8,0,1,150359
pos,POS-C021078,C[C@@H]1COC[C@@](CO)(CNCc2cccc3[nH]ncc23)N1C,train,8,0,1,152755
pos,POS-C021079,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,3,0,1,400231
pos,POS-C021080,C[C@@H]1C[C@H](N)C[C@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1,train,8,0,1,364404
pos,POS-C021082,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,train,10,0,1,393063
pos,POS-C021086,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,train,10,0,1,342854
pos,POS-C021087,C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)SCF,train,5,0,1,392593
pos,POS-C021089,C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F,train,5,0,1,376530
pos,POS-C021090,C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO,train,5,0,1,394272
pos,POS-C021091,C[C@@H]1Cc2c(ccc3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F,train,5,0,1,368557
pos,POS-C021092,C[C@@H]1N=C(N)NC(N(C)C)=N1,train,13,0,1,428996
pos,POS-C021093,C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O,train,5,0,1,5848
pos,POS-C021095,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,train,5,0,1,364937
pos,POS-C021096,C[C@@H]1OCC2(CCNCC2)[C@@H]1NC(=O)OC(C)(C)C,train,8,0,1,79874
pos,POS-C021098,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,8,0,1,554731
pos,POS-C021099,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,8,0,1,393654
pos,POS-C021100,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,train,5,0,1,412923
pos,POS-C021103,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3(C)C=Cc4c(cc5occ(-c6ccc(O)cc6)c(=O)c5c4O)O3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,410732
pos,POS-C021104,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,10,0,1,403600
pos,POS-C021105,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,train,5,0,1,403619
pos,POS-C021108,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O[C@@H]4CO[C@@H](O[C@@H]5[C@@H](O)[C@H](C)O[C@@H](O[C@H]6[C@H](O[C@H]7CC[C@]8(C)[C@H]9CC=C%10[C@@H]%11CC(C)(C)CC[C@]%11(C(=O)O[C@@H]%11O[C@H](CO[C@@H]%12O[C@H](CO)[C@@H](O[C@@H]%13O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%13O)[C@H](O)[C@H]%12O)[C@@H](O)[C@H](O)[C@H]%11O)CC[C@@]%10(C)[C@]9(C)CC[C@H]8C7(C)C)OC[C@H](O)[C@@H]6O)[C@@H]5O)[C@H](O)[C@@H]4O)O[C@@H]3CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,3,0,1,434740
pos,POS-C021109,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,34,0,1,393828
pos,POS-C021110,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,5,0,1,393965
pos,POS-C021111,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,train,5,0,1,423198
pos,POS-C021113,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,8,0,1,554744
pos,POS-C021115,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,5,0,1,554726
pos,POS-C021116,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,7,0,1,393444
pos,POS-C021117,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,8,0,1,393765
pos,POS-C021119,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,train,8,0,1,412986
pos,POS-C021120,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,train,8,0,1,554786
pos,POS-C021123,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,train,5,0,1,418975
pos,POS-C021124,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,13,0,1,413174
pos,POS-C021128,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,5,0,1,394806
pos,POS-C021129,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,train,5,0,1,394829
pos,POS-C021130,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,train,8,0,1,394857
pos,POS-C021131,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,5,0,1,394796
pos,POS-C021132,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,5,0,1,394734
pos,POS-C021133,C[C@@H]1O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,407092
pos,POS-C021134,C[C@@H]1O[C@@H](O[C@@H]2CO[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)[C@]3(C)CO)[C@H](O)[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,train,5,0,1,556903
pos,POS-C021135,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,train,5,0,1,392552
pos,POS-C021136,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,5,0,1,420706
pos,POS-C021137,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,5,0,1,552290
pos,POS-C021139,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,5,0,1,403624
pos,POS-C021140,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,5,0,1,555376
pos,POS-C021142,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,train,6,0,1,428438
pos,POS-C021143,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,8,0,1,393622
pos,POS-C021144,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,5,0,1,314479
pos,POS-C021145,C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O,train,13,0,1,404475
pos,POS-C021146,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,train,5,0,1,406803
pos,POS-C021147,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,5,0,1,418845
pos,POS-C021150,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,8,0,1,557056
pos,POS-C021151,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=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,556950
pos,POS-C021154,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,4,0,1,428109
pos,POS-C021155,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=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,556958
pos,POS-C021156,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=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,500558
pos,POS-C021157,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=CC[C@@H]6[C@@]7(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]7[C@H](O)C[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,1,0,1,424147
pos,POS-C021159,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5C=C[C@]67OC[C@@]8(CCC(C)(C)C[C@H]86)[C@@H](O)C[C@@]7(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,556714
pos,POS-C021160,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3CC[C@]4(C)[C@H]5CC=C6[C@@H]7CC(C)(C)CC[C@]7(CO)[C@@H](O)C[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,556729
pos,POS-C021161,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]4CC[C@@]5(C)C(=CC[C@@H]6C5CC[C@]5(C)[C@@H]7[C@H](C[C@@H]65)O[C@]5(CC[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)O5)[C@H]7C)C4)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,556806
pos,POS-C021162,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@@H]5C4CC[C@@]4(C)C5C[C@@H]5O[C@]6(CC[C@@](C)(CO)O6)[C@@H](C)[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,422699
pos,POS-C021163,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]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@@H]5C4CC[C@@]4(C)C5C[C@@H]5OC6(CC[C@@](C)(CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)O6)[C@@H](C)[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,426451
pos,POS-C021164,C[C@@H]1O[C@@H](O[C@H]2[C@H](OC(=O)[C@@]34C=C[C@]5(C)C(=CC[C@@H]6[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@@H]8OC[C@H](OC(=O)C[C@@](C)(O)CC(=O)O)[C@H](O)[C@H]8O)C(C)(C)C7CC[C@]65C)[C@H]3CC(C)(C)CC4)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,500714
pos,POS-C021165,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](CO[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)C(C)(C)C6CC[C@@]5(C)[C@]3(C)C[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@@H]1OC[C@@H](O)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,train,3,0,1,501056
pos,POS-C021167,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,5,0,1,426468
pos,POS-C021168,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@@](C)(CO)[C@@H]6CC[C@@]5(C)[C@]3(C)CC4)O[C@H](CO)[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,8,0,1,556991
pos,POS-C021169,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,8,0,1,426619
pos,POS-C021170,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]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[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,8,0,1,428351
pos,POS-C021171,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]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[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]2OC[C@](O)(CO)[C@H]2O)[C@H]1O,train,2,0,1,500753
pos,POS-C021172,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,5,0,1,555366
pos,POS-C021173,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@H](CO)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,train,5,0,1,477449
pos,POS-C021174,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C=CC4=C6[C@]7(CC[C@](C)(OC7=O)[C@@]6(C)O)CC[C@]45C)C3(C)C)OC[C@H](O)[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,train,3,0,1,423250
pos,POS-C021177,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=C4C6CC(C)(C)CC[C@]6(C(=O)O[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,500518
pos,POS-C021178,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,8,0,1,500039
pos,POS-C021179,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)[C@@H]4CC=C4[C@H]6CC(C)(C)CC[C@]6(C(=O)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)CC[C@]45C)C3(C)CO)OC[C@H](O)[C@@H]2O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,500446
pos,POS-C021180,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]1O,train,5,0,1,420200
pos,POS-C021182,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,8,0,1,556978
pos,POS-C021185,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[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)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,8,0,1,428399
pos,POS-C021187,C[C@@H]1O[C@@H](O[C@H]2[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]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,4,0,1,500482
pos,POS-C021190,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3C[C@]4(C)[C@H](C[C@@H](O)[C@@H]5[C@@H]([C@]6(C)CC[C@H](C(C)(C)O)O6)CC[C@]54C)[C@@]4(C)CC[C@H](O)C(C)(C)[C@H]34)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,556261
pos,POS-C021192,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(=O)O)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,8,0,1,423929
pos,POS-C021195,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,train,8,0,1,423903
pos,POS-C021196,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,train,8,0,1,424017
pos,POS-C021198,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]6CC=C7[C@@H]8CC(C)(C)CC[C@]8(C(=O)O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@@H](C)[C@H](O)[C@@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)CC[C@@]7(C)[C@]6(C)CC[C@H]5C4(C)C)OC[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,8,0,1,428388
pos,POS-C021199,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,2,0,1,425840
pos,POS-C021201,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,5,0,1,420603
pos,POS-C021202,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,5,0,1,423529
pos,POS-C021204,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,8,0,1,393815
pos,POS-C021206,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,8,0,1,412978
pos,POS-C021207,C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,train,5,0,1,393355
pos,POS-C021208,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,8,0,1,412905
pos,POS-C021209,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,5,0,1,411096
pos,POS-C021211,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,train,5,0,1,394819
pos,POS-C021212,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,train,5,0,1,397848
pos,POS-C021213,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,train,5,0,1,393947
pos,POS-C021214,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,8,0,1,397778
pos,POS-C021216,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,8,0,1,394095
pos,POS-C021217,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,8,0,1,415845
pos,POS-C021218,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,train,5,0,1,413012
pos,POS-C021219,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,5,0,1,393970
pos,POS-C021220,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,5,0,1,419501
pos,POS-C021221,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,5,0,1,309442
pos,POS-C021223,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,train,5,0,1,393773
pos,POS-C021225,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,5,0,1,412994
pos,POS-C021226,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,6,0,1,486576
pos,POS-C021227,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,5,0,1,486356
pos,POS-C021229,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,8,0,1,551348
pos,POS-C021230,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,13,0,1,552225
pos,POS-C021231,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,train,5,0,1,410882
pos,POS-C021232,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,train,8,0,1,393601
pos,POS-C021233,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,train,8,0,1,394111
pos,POS-C021234,C[C@@H]1O[C@@H](Oc2ccc(-c3coc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)cc2)[C@H](O)[C@H](O)[C@H]1O,train,8,0,1,393376
pos,POS-C021236,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,5,0,1,412226
pos,POS-C021237,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,8,0,1,552295
pos,POS-C021238,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,8,0,1,552419
pos,POS-C021239,C[C@@H]1O[C@@]2(CS1)CN1CCC2CC1,train,7,0,1,5811
pos,POS-C021240,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,1,0,1,403640
pos,POS-C021241,C[C@@H]1Oc2c(c(O)c3c(c2C(CC(=O)O)c2ccccc2)OC(C)(C)C=C3)C(=O)[C@H]1C,train,8,0,1,377898
pos,POS-C021244,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,5,0,1,380357
pos,POS-C021245,C[C@@](Cc1ccccc1F)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,train,5,0,1,494677
pos,POS-C021247,C[C@@](N)(C(=O)O)c1ccccc1,train,5,0,1,440299
pos,POS-C021248,C[C@@]1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1,train,7,0,1,547076
pos,POS-C021249,C[C@@]1(C(=O)O)CCCN1C(=O)CNC(=O)OCc1ccccc1,train,5,0,1,143087
pos,POS-C021250,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,5,0,1,553518
pos,POS-C021251,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,train,8,0,1,400336
pos,POS-C021252,C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,train,5,0,1,4282
pos,POS-C021253,C[C@@]1(O)CCC[C@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21,train,5,0,1,297627
pos,POS-C021255,C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc2c(N)ncnc21,train,8,0,1,29814
pos,POS-C021258,C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(N)=N1,train,8,0,1,200205
pos,POS-C021259,C[C@@]1(c2ncncc2F)NC(=O)c2cc(-c3cn[nH]c3)ccc21,train,5,0,1,117413
pos,POS-C021262,C[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12,train,8,0,1,123825
pos,POS-C021264,C[C@H](C(=O)OCc1ccccc1)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,train,5,0,1,300683
pos,POS-C021266,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,5,0,1,407421
pos,POS-C021267,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,5,0,1,551951
pos,POS-C021268,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,8,0,1,389944
pos,POS-C021269,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,10,0,1,389993
pos,POS-C021274,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,train,17,0,1,390219
pos,POS-C021276,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,25,0,1,390237
pos,POS-C021277,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,8,0,1,390435
pos,POS-C021280,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,train,5,0,1,556004
pos,POS-C021281,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,5,0,1,553276
pos,POS-C021283,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,5,0,1,553281
pos,POS-C021284,C[C@H](CCOc1cccc(CC(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1,train,8,0,1,413689
pos,POS-C021285,C[C@H](CC[C@@H](O)C(C)(C)O)C1CC[C@@]2(C)C3CC=C4C(CC[C@H](OC5O[C@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,train,13,0,1,556256
pos,POS-C021287,C[C@H](CC[C@@H](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)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,train,8,0,1,556358
pos,POS-C021288,C[C@H](CC[C@@H](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)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,4,0,1,424261
pos,POS-C021290,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(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,train,8,0,1,556345
pos,POS-C021291,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(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,16,0,1,424253
pos,POS-C021292,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(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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,train,8,0,1,426035
pos,POS-C021293,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)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,train,8,0,1,424308
pos,POS-C021294,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,8,0,1,426058
pos,POS-C021295,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,train,8,0,1,428009
pos,POS-C021296,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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)C(=O)C[C@]12C,train,5,0,1,427987
pos,POS-C021297,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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,train,2,0,1,427999
pos,POS-C021298,C[C@H](CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N,train,4,0,1,248435
pos,POS-C021299,C[C@H](CN1CCC(Cc2ccccc2)CC1)[C@H](O)c1ccc(O)cc1,train,6,0,1,491057
pos,POS-C021300,C[C@H](CO)Nc1cc(I)c(Cl)cn1,train,13,0,2,434753
pos,POS-C021301,C[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@@]2(CC[C@]3(C)[C@H](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@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]2O)CO1,train,8,0,1,424349
pos,POS-C021303,C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O,train,8,0,1,340425
pos,POS-C021304,C[C@H](C[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)C3CC[C@]12C)C(C)(C)O,train,8,0,1,401356
pos,POS-C021305,C[C@H](Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F,train,16,0,1,381038
pos,POS-C021306,C[C@H](Cc1cccc2c1cnn2C1CCCCO1)NC(=O)OC(C)(C)C,train,8,0,1,300227
pos,POS-C021307,C[C@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,train,5,0,1,512023
pos,POS-C021308,C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,train,32,0,1,442609
pos,POS-C021309,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,8,0,1,48353
pos,POS-C021310,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,5,0,1,511543
pos,POS-C021311,C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,29354
pos,POS-C021312,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,5,0,1,47559
pos,POS-C021313,C[C@H](N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1,train,8,0,1,478271
pos,POS-C021314,C[C@H](NC(=O)/C(C#N)=C/c1cccc(Br)n1)c1ccccc1,train,15,0,1,521815
pos,POS-C021315,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,8,0,1,385672
pos,POS-C021317,C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCOC3)c2)c1)c1ccc2c(c1)OCCO2,train,8,0,1,410381
pos,POS-C021319,C[C@H](NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,train,5,0,1,331098
pos,POS-C021322,C[C@H](NC(=O)CCC(F)(F)F)C(=O)N[C@@H]1C(=O)N(CCO)c2ncccc2-c2ccccc21,train,8,0,1,335643
pos,POS-C021323,C[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)O,train,5,0,1,436101
pos,POS-C021324,C[C@H](NC(=O)CCc1ccc(F)c(F)c1)c1cncc(N2CCN(c3ccccn3)CC2)n1,train,8,0,1,366998
pos,POS-C021326,C[C@H](NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,5,0,1,542194
pos,POS-C021327,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,train,8,0,1,556056
pos,POS-C021328,C[C@H](NC(=O)CN1C(=O)CCOc2ccccc21)c1ccccc1,train,5,0,1,252528
pos,POS-C021329,C[C@H](NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1,train,5,0,1,166129
pos,POS-C021333,C[C@H](NC(=O)N1CCCS(=O)(=O)CC1)c1ccccn1,train,8,0,1,50328
pos,POS-C021337,C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)O,train,5,0,1,508426
pos,POS-C021340,C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O,train,5,0,1,29362
pos,POS-C021341,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,5,0,1,383773
pos,POS-C021343,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,8,0,1,500343
pos,POS-C021345,C[C@H](NC(=O)[C@H]1NCC[C@@H]1O)c1ccc(-c2noc(CCC3CCCC3)n2)cc1,train,8,0,1,345156
pos,POS-C021346,C[C@H](NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1,train,8,0,1,329097
pos,POS-C021347,C[C@H](NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1,train,4,0,1,405146
pos,POS-C021348,C[C@H](NC(=O)c1c[nH]c(=O)c(C(F)(F)F)c1)C(=O)N1CCCC1,train,5,0,1,65805
pos,POS-C021353,C[C@H](NC(=O)c1cnc2n1CCCC2)c1ccc(Cl)cn1,train,8,0,1,95279
pos,POS-C021355,C[C@H](NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O,train,26,0,2,174679
pos,POS-C021357,C[C@H](NCc1nc2ccc(Oc3cc(F)c(F)c(F)c3)nc2n1C1CCC1)C(N)=O,train,7,0,1,281788
pos,POS-C021358,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,train,5,0,1,402392
pos,POS-C021359,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,8,0,1,378015
pos,POS-C021360,C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NCC1(O)CCCC1,train,5,0,1,107771
pos,POS-C021361,C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,train,16,0,1,231381
pos,POS-C021363,C[C@H](Nc1cc(-c2cnn(C)c2)cc(Nc2cnccn2)n1)c1ccc(F)cc1,train,21,0,1,308372
pos,POS-C021364,C[C@H](Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO,train,5,0,1,226900
pos,POS-C021365,C[C@H](Nc1cc2c(-c3ccc4c(c3)OCO4)noc2cn1)c1ccccc1,train,5,0,1,304299
pos,POS-C021366,C[C@H](Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O,train,5,0,1,201540
pos,POS-C021367,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2ccc(F)cc2nc1-c1ccccn1,train,8,0,1,303584
pos,POS-C021368,C[C@H](Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1,train,16,0,1,544409
pos,POS-C021370,C[C@H](Nc1ncnc2sccc12)C(=O)O,train,8,0,1,446425
pos,POS-C021371,C[C@H](O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,450359
pos,POS-C021373,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(N)C(=O)O)[C@H](C)O,train,8,0,1,235102
pos,POS-C021374,C[C@H](O)CN1CCN(C(=O)Nc2cc(F)cc(Cl)c2)CC1,train,5,0,1,510660
pos,POS-C021375,C[C@H](O)CN1CCN(C(=O)Nc2ccc(-n3cnnn3)cc2)CC1,train,5,0,1,109304
pos,POS-C021376,C[C@H](O)[C@@H](N)C(=O)O,train,5,0,1,424884
pos,POS-C021377,C[C@H](O)[C@H](O)c1cnc2[nH]c(N)nc(=O)c2n1,train,5,0,1,440245
pos,POS-C021378,C[C@H](O)c1nc(=O)c2ccccc2[nH]1,train,8,0,1,433
pos,POS-C021382,C[C@H](Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F,train,5,0,1,486189
pos,POS-C021385,C[C@H](c1ccccc1)N(CC(N)=O)Cc1cn(C)nn1,train,5,0,1,73948
pos,POS-C021386,C[C@H](c1ccccc1)N1C[C@H](C(=O)O)CC1=O,train,8,0,1,44297
pos,POS-C021387,C[C@H](c1ccnc(Nc2nc3ccc(-c4cc(N(C)C)ncn4)cc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1,train,2,0,1,393120
pos,POS-C021388,C[C@H]1C(=O)N2c3ccccc3[C@@]3(O)C[C@@H]4C(=O)N[C@](C)(c5nc6ccccc6c(=O)n54)N1[C@@H]23,train,5,0,1,363224
pos,POS-C021389,C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23,train,16,0,1,152180
pos,POS-C021390,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,8,0,1,534271
pos,POS-C021391,C[C@H]1CC=C[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)OC=C[C@@](C)(O)C1=O,train,5,0,1,553145
pos,POS-C021392,C[C@H]1CCCN1Cc1nc2ccc(NC(=O)c3ccc4c(cnn4C)c3)cc2[nH]1,train,5,0,1,338410
pos,POS-C021394,C[C@H]1CCN1c1nc(N2C[C@@H]3C(CC(=O)O)[C@@H]3C2)cc(C(F)(F)F)n1,train,6,0,1,137390
pos,POS-C021395,C[C@H]1CCN2C[C@]34C[C@@]5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)C3C[C@]12C(=O)N4C,train,6,0,1,400095
pos,POS-C021398,C[C@H]1CC[C@@H](CNc2ccc(Br)cn2)NC1,train,8,0,1,31117
pos,POS-C021399,C[C@H]1CC[C@@H]2N(C1)C[C@@H]1[C@H]([C@@H](O)[C@H](O)[C@]3(O)[C@H]1C[C@@]14OC5(O)[C@@H](C[C@@H](O)[C@@H]31)[C@]4(C)CC[C@@H]5O)[C@]2(C)O,train,6,0,1,552803
pos,POS-C021401,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,train,5,0,1,497186
pos,POS-C021404,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@@H](O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O,train,6,0,1,397286
pos,POS-C021405,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O,train,3,0,1,397283
pos,POS-C021406,C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6CC(O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H]7O[C@@H]7O[C@@H](C)[C@H](O)[C@@H](O)[C@H]7O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1,train,4,0,1,422728
pos,POS-C021407,C[C@H]1CC[C@@H]2[C@@H](C)[C@H]3[C@H](C[C@H]4[C@@H]5CC=C6C[C@@H](O)CC[C@]6(C)[C@H]5CC[C@]34C)N2C1,train,8,0,1,396984
pos,POS-C021409,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@H]5C[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]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@H](O)[C@H]6O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C,train,5,0,1,425073
pos,POS-C021412,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](C)[C@H](O)[C@@H](O)[C@H]6O)C[C@@H](O[C@@H]6O[C@H](C)[C@H](O)[C@H](O)[C@H]6O)[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,8,0,1,419168
pos,POS-C021413,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[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)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,5,0,1,554923
pos,POS-C021414,C[C@H]1CC[C@@]2(OC1)O[C@H]1C[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]1[C@@H]2C,train,5,0,1,499497
pos,POS-C021416,C[C@H]1CC[C@H]2[C@H](C)[C@@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@@]45C)[C@@H]3CN2C1,train,8,0,1,497213
pos,POS-C021418,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,12,0,1,497207
pos,POS-C021419,C[C@H]1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[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]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@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C,train,6,0,1,425169
pos,POS-C021420,C[C@H]1CN(C(=O)CCc2c[nH]c3ccccc23)C[C@@H]1C(=O)O,train,5,0,1,179813
pos,POS-C021421,C[C@H]1CN(C(=O)OCc2ccccc2)[C@]12CCNC2,train,8,0,1,105709
pos,POS-C021422,C[C@H]1CN(C(=O)c2cnc3[nH]c(=O)[nH]c3c2)CCN1S(C)(=O)=O,train,5,0,1,452146
pos,POS-C021423,C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1,train,6,0,1,555666
pos,POS-C021425,C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1,train,13,0,1,495359
pos,POS-C021426,C[C@H]1CN(Cc2c(Cl)cccc2C(F)(F)F)C[C@@]1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1,train,5,0,1,400438
pos,POS-C021427,C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1,train,8,0,1,550799
pos,POS-C021428,C[C@H]1CN(Cc2ccccc2)C[C@@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,train,8,0,1,342407
pos,POS-C021429,C[C@H]1CN(c2cccc(OCc3ccc(Cl)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1,train,8,0,1,553778
pos,POS-C021431,C[C@H]1CNC(=O)c2cnn3ccc(nc23)N[C@H](C)c2cc(F)ccc2O1,train,8,0,1,209778
pos,POS-C021432,C[C@H]1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12,train,8,0,1,98800
pos,POS-C021435,C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(Cl)nc2n1,train,12,0,1,185983
pos,POS-C021437,C[C@H]1CO[C@@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,train,18,0,1,243100
pos,POS-C021438,C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,train,16,0,1,123553
pos,POS-C021439,C[C@H]1COc2c(F)c(F)cc3c(=O)c(C(=O)Nc4ncccn4)cn1c23,train,5,0,1,156697
pos,POS-C021440,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,train,29,0,1,474274
pos,POS-C021442,C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1,train,6,0,1,387146
pos,POS-C021443,C[C@H]1C[C@@H]2[C@H]([C@@H](O)C[C@@]3(C)[C@H]2CC[C@]3(O)C(=O)CO)[C@@]2(C)C=CC(=O)C=C12,train,10,0,1,345572
pos,POS-C021444,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,29,0,1,389012
pos,POS-C021447,C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2nc(NC(=O)c3ccc(OC(F)F)cn3)cs2)CO1,train,8,0,1,212859
pos,POS-C021448,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(O)C(=O)CO,train,13,0,1,344021
pos,POS-C021450,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,8,0,1,491126
pos,POS-C021451,C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@]2(C)[C@@]1(O)C(=O)CO,train,13,0,1,343824
pos,POS-C021452,C[C@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO,train,16,0,1,342859
pos,POS-C021453,C[C@H]1C[C@]2(C(=O)Nc3nn[nH]c3-c3ccnn3C)C[C@H]12,train,8,0,1,451977
pos,POS-C021454,C[C@H]1Cc2c(C(=O)N3CCC(c4c[nH]c5ncccc45)CC3)n[nH]c2[C@@H](C)O1,train,8,0,1,320529
pos,POS-C021457,C[C@H]1Cc2c(C(=O)N3CCn4c(Cc5ccccc5)nnc4C3)n[nH]c2[C@@H](C)O1,train,8,0,1,318819
pos,POS-C021458,C[C@H]1Cc2c(C(=O)N3Cc4ccccc4CO3)n[nH]c2[C@@H](C)O1,train,5,0,1,175435
pos,POS-C021459,C[C@H]1Cc2c(C(=O)NC3CCC(O)(C(F)(F)F)CC3)n[nH]c2[C@@H](C)O1,train,8,0,1,147947
pos,POS-C021461,C[C@H]1Cc2c(C(=O)NCc3cccnc3-n3ccnc3)nn(C)c2[C@@H](C)O1,train,8,0,1,534959
pos,POS-C021462,C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12,train,5,0,1,239119
pos,POS-C021463,C[C@H]1Cc2ccccc2N1C(=O)Cc1nc(=O)cc(N2CCOCC2)[nH]1,train,5,0,1,260284
pos,POS-C021465,C[C@H]1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21,train,16,0,1,348944
pos,POS-C021466,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)NC1CC(C)(C)NC(C)(C)C1,train,8,0,1,491294
pos,POS-C021467,C[C@H]1OCC(=O)N(Cc2ccccc2)[C@@H]1C(=O)O,train,8,0,1,44636
pos,POS-C021469,C[C@H]1OCCO[C@H]1C(=O)N1CCC(c2ccccn2)CC1,train,8,0,1,148231
pos,POS-C021470,C[C@H]1OCC[C@H]1NC(=O)NC1CC(c2ccc(Cl)c(Cl)c2)C1,train,5,0,1,141149
pos,POS-C021471,C[C@H]1OC[C@]2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)N=C(N)SC[C@H]12,train,8,0,1,245339
pos,POS-C021473,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)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,train,8,0,1,421217
pos,POS-C021475,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@H](O)C[C@]34C)[C@]2(C)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,train,5,0,1,421230
pos,POS-C021479,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,5,0,1,393802
pos,POS-C021481,C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,3431
pos,POS-C021483,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(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,train,16,0,1,382949
pos,POS-C021484,C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21,train,16,0,1,306837
pos,POS-C021486,C[C@H]1[C@H](C)CC[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(=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,8,0,1,424115
pos,POS-C021488,C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12,train,4,0,1,407337
pos,POS-C021490,C[C@H]1[C@H](N2CCS(=O)(=O)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3,train,5,0,1,272842
pos,POS-C021491,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,13,0,1,508193
pos,POS-C021492,C[C@H]1[C@H](O)CN1C(c1ccccc1)c1ccccc1,train,8,0,1,524232
pos,POS-C021494,C[C@H]1c2cccc(CCC(C)(C)O)c2C[C@H](CO)N1C(=O)Cc1c(Cl)cccc1Cl,train,5,0,1,549502
pos,POS-C021496,C[C@](N)(C(=O)O)C1CCCCC1,train,5,0,1,443307
pos,POS-C021497,C[C@](N)(C(=O)O)c1ccccc1,train,8,0,1,440333
pos,POS-C021498,C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O,train,16,0,1,3988
pos,POS-C021499,C[C@](N)(Cc1ccc(O)cc1)C(=O)O,train,5,0,1,3906
pos,POS-C021500,C[C@](N)(Cc1ccc(OC(F)(F)F)cc1)C(=O)O,train,8,0,1,12763
pos,POS-C021501,C[C@](N)(c1cc([N+](=O)[O-])ccc1F)C(F)(F)CO,train,8,0,1,1283
pos,POS-C021502,C[C@](N)(c1ccc(Cl)cc1)[C@](C)(N)c1ccc(Cl)cc1,train,10,0,1,517557
pos,POS-C021503,C[C@]1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12,train,5,0,1,376478
pos,POS-C021504,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,train,8,0,1,556088
pos,POS-C021505,C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1,train,13,0,1,376559
pos,POS-C021506,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,train,8,0,1,446956
pos,POS-C021507,C[C@]1(O)CCC[C@@H]1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21,train,5,0,1,297617
pos,POS-C021509,C[C@]1(c2ccccc2)C[C@H]1C(=O)NCc1cncc(O)c1,train,8,0,1,171348
pos,POS-C021510,C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1,train,10,0,1,45819
pos,POS-C021512,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)CO,train,10,0,1,324900
pos,POS-C021513,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,train,16,0,1,381356
pos,POS-C021514,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,13,0,1,325664
pos,POS-C021516,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,13,0,1,488431
pos,POS-C021517,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,train,8,0,1,552168
pos,POS-C021519,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,8,0,1,345520
pos,POS-C021520,C[C@]12CCC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]21CCC(=O)O1,train,5,0,1,343785
pos,POS-C021522,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12,train,8,0,1,369811
pos,POS-C021524,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,10,0,1,382040
pos,POS-C021526,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)C(=O)CC[C@@H]12,train,5,0,1,269790
pos,POS-C021527,C[C@]12CCC(=O)C=C1[C@@H]1C[C@@H]1[C@H]1[C@@H]3[C@@H]4C[C@@H]4[C@@]4(CCC(=O)O4)[C@@]3(C)CC[C@@H]12,train,5,0,1,494288
pos,POS-C021528,C[C@]12CCC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@]2(O)CC#N,train,5,0,1,295826
pos,POS-C021530,C[C@]12CCCN1S(=O)(=O)[C@H](C(=O)O)C2,train,5,0,1,501874
pos,POS-C021531,C[C@]12CCC[C@@]3(COC1=O)[C@@H]1CC[C@@H]4C[C@@]1(CC[C@@H]32)C[C@@]4(C)O,train,5,0,1,301378
pos,POS-C021532,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,11,0,1,411764
pos,POS-C021533,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,5,0,1,359947
pos,POS-C021534,C[C@]12CC[C@H](O)CC1=CC[C@@H]1C2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,train,5,0,1,360359
pos,POS-C021535,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12,train,11,0,1,371161
pos,POS-C021536,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(n3cnc4ccccc43)=CC[C@@H]12,train,8,0,1,388056
pos,POS-C021537,C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,train,5,0,1,360876
pos,POS-C021539,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,train,5,0,1,372252
pos,POS-C021540,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,5,0,1,371568
pos,POS-C021544,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)[C@@H](O)[C@H]3O[C@]132,train,8,0,1,549861
pos,POS-C021545,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,train,5,0,1,548285
pos,POS-C021548,C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43CO)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1,train,6,0,1,372261
pos,POS-C021549,C[C@]12CN(C(=O)COC3CCCC3)C[C@H]1CN(S(=O)(=O)c1cccnc1)C2,train,8,0,1,270270
pos,POS-C021551,C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](COC(=O)c4ccccc4)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2,train,8,0,1,406062
pos,POS-C021554,C[N+](C)(C)NCCC(=O)[O-],train,16,0,1,557488
pos,POS-C021556,C[N+]1([O-])CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,train,16,0,1,212627
pos,POS-C021557,C[S+]([O-])/C=C/CCN=C=S,train,5,0,1,557631
pos,POS-C021558,C[S+]([O-])CCC(N)C(=O)O,train,5,0,1,426910
pos,POS-C021559,C[S+]([O-])CCCCCCN=C=S,train,5,0,1,436339
pos,POS-C021561,C[S+]([O-])CCNC(=O)c1ccc2c(Br)cnn2c1,train,5,0,1,12347
pos,POS-C021562,C[S+]([O-])CCNc1ccc2cc(Cl)cnc2n1,train,8,0,1,12608
pos,POS-C021565,C[S+]([O-])Cc1cccc(C(=O)NS(=O)(=O)c2cccc3ncccc23)c1,train,5,0,1,204537
pos,POS-C021567,C[S+]([O-])Cc1ccccc1NC(=O)NC1CC2CC1C1CCCC21,train,10,0,1,268240
pos,POS-C021568,C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,train,16,0,1,485565
pos,POS-C021569,C[S+]([O-])c1cccc(C(=O)N2CCN(c3ccc(Cl)cn3)CC2)c1,train,8,0,1,170166
pos,POS-C021570,C[S+]([O-])c1cccc(NS(=O)(=O)c2ccc(F)c3ncccc23)c1,train,4,0,1,119178
pos,POS-C021571,C[S+]([O-])c1nncn1Cc1nc(N)c2c3c(sc2n1)CCCC3,train,5,0,1,67601
pos,POS-C021572,C[S@@+]([O-])CCCCN=C=S,train,5,0,1,428762
pos,POS-C021573,C[Se]CCC(N)C(=O)O,train,10,0,1,426874
pos,POS-C021575,C[Si](C)(C)CCOCn1ccc2c(Cl)c(C(=O)O)cnc21,train,5,0,1,72971
pos,POS-C021576,Cc1[nH]c(-c2ccc(Cl)cc2)cc1C(=O)NC1CCCC1,train,5,0,1,173957
pos,POS-C021577,Cc1[nH]c(-c2ccccc2)nc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,train,5,0,1,378850
pos,POS-C021578,Cc1[nH]c(-c2nnc(C3CCC3)o2)c(C)c1S(=O)(=O)NCc1ccccc1F,train,5,0,1,255509
pos,POS-C021579,Cc1[nH]c(-n2nc(C3CC3)cc2NC(=O)COc2ccccc2F)nc(=O)c1C,train,5,0,1,281939
pos,POS-C021580,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCC(O)CN1CCOCC1,train,8,0,1,492777
pos,POS-C021581,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NCCN1CCCC1,train,29,0,1,339160
pos,POS-C021582,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1,train,8,0,1,492769
pos,POS-C021583,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)N[C@H]1CCN(C(=O)N(C)C)C1,train,5,0,1,355619
pos,POS-C021584,Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)Cc4c(Cl)cccc4Cl)cc32)c(C)c1C(=O)N1CCC[C@@H]1CN1CCCC1,train,8,0,1,410497
pos,POS-C021585,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,5,0,1,398679
pos,POS-C021586,Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N1CC(C)CCCC1C,train,8,0,1,112424
pos,POS-C021588,Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NCC(C)N1CCN(C)CC1,train,8,0,1,272095
pos,POS-C021590,Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1,train,10,0,1,55678
pos,POS-C021591,Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,train,11,0,1,35301
pos,POS-C021592,Cc1[nH]c(=O)c(C(=O)NC(C)C[S+](C)[O-])cc1-c1ccccc1,train,5,0,1,180085
pos,POS-C021594,Cc1[nH]c(C(=O)N2CCC(CC(=O)N3CCCC3)CC2)c(C)c1C(=O)OC(C)C,train,5,0,1,346479
pos,POS-C021595,Cc1[nH]c(C(=O)N2CCC(CC(=O)NC3CCCCCC3)CC2)c(C)c1C,train,5,0,1,347003
pos,POS-C021597,Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCN3CCCCCC3)CC2)c(C)c1C,train,5,0,1,361182
pos,POS-C021598,Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCc3c[nH]c4ccccc34)CC2)c(C)c1C,train,5,0,1,381164
pos,POS-C021600,Cc1[nH]c(C(=O)NCc2ccccc2Cl)c(C)c1S(=O)(=O)N1CCCC1,train,5,0,1,223387
pos,POS-C021601,Cc1[nH]c(C2CCN(S(=O)(=O)c3ccccc3)CC2)nc1C(=O)O,train,7,0,1,139289
pos,POS-C021602,Cc1[nH]c(C=C2C(=O)Nc3ccccc32)c(C)c1CCC(=O)O,train,5,0,1,210164
pos,POS-C021603,Cc1[nH]c(N2CCN(c3cccc(Cl)c3)CC2)nc(=O)c1C,train,5,0,1,136972
pos,POS-C021604,Cc1[nH]c(SCc2ccccc2F)nc(=O)c1CC(=O)N1CCc2ccccc2C1,train,5,0,1,350745
pos,POS-C021605,Cc1[nH]c2c(C)cccc2c(=O)c1CN1CC2(C)CC1CC(C)(C)C2,train,16,0,2,344985
pos,POS-C021606,Cc1[nH]c2c(N3CCO[C@H](CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl,train,5,0,1,86842
pos,POS-C021607,Cc1[nH]c2c(ccc3ccccc32)c(=O)c1CN1CC(C)OC(C)C1,train,16,0,2,317443
pos,POS-C021608,Cc1[nH]c2cc(=O)[nH]n2c(=O)c1CCC(=O)N[C@H](CO)C(C)C,train,5,0,1,111231
pos,POS-C021609,Cc1[nH]c2cc(=O)[nH]n2c(=O)c1CCC(=O)N[C@H](CO)Cc1ccccc1,train,5,0,1,260479
pos,POS-C021610,Cc1[nH]c2ccc(-c3nnc(SCC(=O)NCCc4nc5ccccc5[nH]4)o3)cc2c1C,train,8,0,1,351537
pos,POS-C021611,Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3ncccc3c2[nH]1,train,8,0,1,544307
pos,POS-C021612,Cc1[nH]c2ccc(N(C)C)cc2c(=O)c1CN1CC(C)OC(C)C1,train,8,0,1,270197
pos,POS-C021614,Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,train,10,0,2,475335
pos,POS-C021615,Cc1[nH]c2ccc(OCC(C)C)cc2c(=O)c1CN1CCC(C)CC1,train,5,0,1,325732
pos,POS-C021616,Cc1[nH]c2ccccc2c1/C=N/NC(=O)CCC(=O)Nc1ccccc1,train,8,0,1,283218
pos,POS-C021617,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(C(C)C)[nH]n1,train,8,0,1,176943
pos,POS-C021618,Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1csc2ccccc12,train,8,0,1,240452
pos,POS-C021619,Cc1[nH]c2ccccc2c1C(=O)N1CCCC(CCC(=O)O)C1,train,13,0,1,224329
pos,POS-C021620,Cc1[nH]c2ccccc2c1C(Nc1nccs1)c1ccncc1,train,5,0,1,204944
pos,POS-C021621,Cc1[nH]c2ccccc2c1C(c1ccccn1)c1c(C)[nH]c2ccccc12,train,5,0,1,362973
pos,POS-C021622,Cc1[nH]c2ccccc2c1C1=C(NCCc2ccc(F)cc2)C(=O)N(C)C1=O,train,5,0,1,331227
pos,POS-C021623,Cc1[nH]c2ccccc2c1C1CCC(=O)N1Cc1ccccc1,train,5,0,1,282117
pos,POS-C021624,Cc1[nH]c2ccccc2c1C1c2ccccc2C(=O)N1CCC(=O)O,train,5,0,1,277929
pos,POS-C021625,Cc1[nH]c2ccccc2c1CC(=O)NC(CC(C)C)c1nnc2ccccn12,train,8,0,1,339947
pos,POS-C021627,Cc1[nH]c2ccccc2c1CCNC(=O)c1ccccc1F,train,5,0,1,206329
pos,POS-C021629,Cc1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)O,train,8,0,1,322354
pos,POS-C021634,Cc1[nH]ccc1C(=O)N1CCCC(S(C)(=O)=O)CC1,train,5,0,1,508348
pos,POS-C021635,Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12,train,8,0,1,21953
pos,POS-C021636,Cc1[nH]cnc1CN1CCN(C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](Cc2ccccc2)C1=O,train,8,0,1,359823
pos,POS-C021637,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,train,16,0,1,171940
pos,POS-C021640,Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F,train,8,0,1,544499
pos,POS-C021641,Cc1[nH]n(-c2nc3c(Cl)c(Cl)ccc3[nH]2)c(=O)c1C1OC(=O)c2ccccc21,train,5,0,1,238628
pos,POS-C021642,Cc1[nH]n2c(=O)cc(-c3ccccc3)nc2c1-c1ccccc1,train,6,0,1,240190
pos,POS-C021644,Cc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)NCc2ccc(Cl)cc2)c1C,train,8,0,1,216175
pos,POS-C021645,Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,349670
pos,POS-C021647,Cc1[nH]nc(-c2ccc(S(=O)(=O)N3CCOCC3)o2)c1C,train,8,0,1,47198
pos,POS-C021648,Cc1[nH]nc(C(=O)N2CC(C)C2)c1Br,train,8,0,1,440816
pos,POS-C021649,Cc1[nH]nc(C(=O)N2CCC(Oc3ccccc3Cl)CC2)c1C,train,16,0,1,178410
pos,POS-C021650,Cc1[nH]nc(C(C)C)c1C(=O)O,train,8,0,1,558365
pos,POS-C021653,Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)O)c(=O)n(C)c(=O)n2C(C)C,train,10,0,2,166656
pos,POS-C021654,Cc1[nH]nc(C(F)F)c1C(=O)O,train,5,0,1,429792
pos,POS-C021655,Cc1[nH]nc(C(F)F)c1NC(=O)CC1CCOCC1,train,5,0,1,30147
pos,POS-C021657,Cc1[nH]nc(NC(=O)c2ccc(CN3CCCC3=O)cc2)c1C,train,8,0,1,180945
pos,POS-C021658,Cc1[nH]nc(NC(=O)c2cccn(CC(C)C)c2=O)c1Cl,train,5,0,1,454413
pos,POS-C021659,Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2,train,8,0,1,493686
pos,POS-C021660,Cc1[nH]nc2c1NC(=O)C(C#N)C2c1c(F)cccc1Cl,train,5,0,1,55228
pos,POS-C021661,Cc1[nH]nc2c1[C@@](c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)=C(N)O2,train,5,0,1,493694
pos,POS-C021664,Cc1[nH]nc2ccc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)cc12,train,5,0,1,364824
pos,POS-C021665,Cc1[nH]nc2ccc(C(=O)O)cc12,train,8,0,1,445294
pos,POS-C021666,Cc1[nH]nc2ncc(C(=O)N(Cc3ccccn3)C(C)C)cc12,train,8,0,1,176765
pos,POS-C021667,Cc1[nH]nc2ncc(C(=O)N3CCC[C@H]3c3ccc(Cl)cc3)cc12,train,5,0,1,205772
pos,POS-C021669,Cc1[nH]nc2ncc(NC(=O)C3CCn4cncc4C3)cc12,train,8,0,1,94440
pos,POS-C021670,Cc1[nH]nc2ncc(NCc3ccc4occc4c3)cc12,train,8,0,1,461590
pos,POS-C021672,Cc1[nH]ncc1-c1cc2nc([C@H]3CC4CCN3CC4)[nH]c(=O)c2s1,train,4,0,1,177585
pos,POS-C021675,Cc1[nH]ncc1C(=O)N1CCCC1c1cccnc1,train,8,0,1,66953
pos,POS-C021676,Cc1[nH]ncc1C(=O)N1C[C@H]2COC[C@@]2(C(=O)O)C1,train,5,0,1,27845
pos,POS-C021678,Cc1[nH]ncc1C(=O)Nc1cccc(-c2cnco2)c1,train,5,0,1,58197
pos,POS-C021679,Cc1[nH]ncc1C(=O)O,train,8,0,1,557205
pos,POS-C021680,Cc1[nH]ncc1C1CCN(C(=O)Nc2ccc3ccc(=O)n(C)c3c2)CC1,train,8,0,1,290431
pos,POS-C021682,Cc1[nH]ncc1C1CCN(Cc2nc3cc(-c4ccc(F)cc4)sc3c(=O)[nH]2)CC1,train,8,0,1,333884
pos,POS-C021683,Cc1[nH]ncc1C1CCN(c2ncnc3c(F)cccc23)CC1,train,6,0,1,171149
pos,POS-C021684,Cc1[nH]ncc1CCCNC(=O)CCNC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1,train,8,0,1,535026
pos,POS-C021685,Cc1[nH]ncc1CCCNC(=O)N1CCCCC1C,train,8,0,1,79239
pos,POS-C021686,Cc1[nH]ncc1CCCNCc1ccc(-c2nc3ccccc3s2)o1,train,8,0,1,254329
pos,POS-C021687,Cc1[nH]ncc1CN(C)c1nc(C2CC2)nc2c1CCC2,train,8,0,1,146221
pos,POS-C021689,Cc1[nH]ncc1CNC(=O)N1CCCCC1CCC(=O)O,train,5,0,1,78256
pos,POS-C021690,Cc1[nH]ncc1CNC(=O)N1CCCN(S(C)(=O)=O)CC1,train,8,0,1,33173
pos,POS-C021692,Cc1[nH]ncc1CNC(=O)NC1CCC(c2ccccc2)CC1,train,8,0,1,476064
pos,POS-C021695,Cc1[nH]ncc1CNS(=O)(=O)c1cn(C)cn1,train,5,0,1,441873
pos,POS-C021697,Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,train,4,0,1,499455
pos,POS-C021699,Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O,train,8,0,1,347491
pos,POS-C021700,Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1cnc2ccccc2c1=O,train,5,0,1,408340
pos,POS-C021702,Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2,train,4,0,1,417733
pos,POS-C021703,Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,train,22,0,1,406181
pos,POS-C021704,Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1cccnc1F,train,8,0,1,532768
pos,POS-C021706,Cc1c(-c2cccc(NC(=O)CC(C)(C)C)c2)nc2ncccn12,train,5,0,1,259751
pos,POS-C021707,Cc1c(-c2cccc(NC(=O)c3cccs3)c2)nc2ncccn12,train,5,0,1,200906
pos,POS-C021708,Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ncccc2n1C/C(F)=C/CN,train,8,0,1,289122
pos,POS-C021709,Cc1c(-c2ccccc2)n[nH]c1C(=O)O,train,9,0,1,503712
pos,POS-C021711,Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,train,13,0,1,366848
pos,POS-C021712,Cc1c(-c2ccnc3ncnn23)sc2nc3ccccc3n12,train,4,0,1,455867
pos,POS-C021713,Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1,train,5,0,1,374314
pos,POS-C021714,Cc1c(-c2nc(-c3ccccc3)no2)nnn1-c1ccc(Br)cc1F,train,5,0,1,155854
pos,POS-C021717,Cc1c(-c2nn3c(CSC(C)C)nnc3s2)oc2ccccc12,train,5,0,1,128840
pos,POS-C021718,Cc1c(-c2nnc3n2N=C(c2ccccc2)CS3)oc2ccccc12,train,8,0,1,477747
pos,POS-C021722,Cc1c(/C=N/NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cnn1C,train,8,0,1,137044
pos,POS-C021724,Cc1c(Br)c(-c2nnc(NCC(C)C)s2)nn1C,train,13,0,1,17069
pos,POS-C021725,Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2,train,5,0,1,98008
pos,POS-C021727,Cc1c(Br)c(C(=O)N2CCN3CCCC3C2)nn1C,train,10,0,1,49800
pos,POS-C021728,Cc1c(Br)c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)nn1C,train,5,0,1,456367
pos,POS-C021729,Cc1c(Br)c(C(=O)NCc2ccccn2)nn1C,train,8,0,1,24878
pos,POS-C021730,Cc1c(Br)c(C(=O)Nc2cccnc2Cl)nn1C,train,5,0,1,447614
pos,POS-C021732,Cc1c(Br)ccc(F)c1C(=O)N(C)CC(C)(CO)CO,train,8,0,1,454816
pos,POS-C021734,Cc1c(Br)cccc1C(=O)N1CC(n2nccn2)C1,train,5,0,1,39233
pos,POS-C021735,Cc1c(C#N)c(N)c(C(=O)c2ccc(Br)cc2)n1-c1ccc(Cl)cc1,train,5,0,1,477566
pos,POS-C021736,Cc1c(C#N)c(N)c(C(=O)c2ccccc2)n1-c1ccccc1,train,8,0,1,240174
pos,POS-C021737,Cc1c(C#N)c(O)c(Cc2ccccc2)c(=O)n1-c1ccccc1,train,8,0,1,537217
pos,POS-C021738,Cc1c(C#N)c2c3ccccc3ccn2c1C(=O)c1ccccc1,train,5,0,1,302617
pos,POS-C021739,Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)nc(N)n1,train,8,0,1,351619
pos,POS-C021740,Cc1c(C#N)cccc1C(=O)N1CCC(c2ccccc2)C1,train,8,0,1,245934
pos,POS-C021741,Cc1c(C#N)cccc1C(=O)Nc1ccc(-n2ccnc2C)c(F)c1,train,5,0,1,477860
pos,POS-C021742,Cc1c(C#N)cccc1C(=O)Nc1cn[nH]c1-c1ccccc1F,train,5,0,1,199065
pos,POS-C021745,Cc1c(C(=O)N(C)Cc2cn[nH]c2)oc2ccc(F)cc12,train,8,0,1,87632
pos,POS-C021746,Cc1c(C(=O)N(C)Cc2ncn[nH]2)cnn1C(C)C,train,8,0,1,31768
pos,POS-C021747,Cc1c(C(=O)N(C)c2cnn(C)c2)cnn1CC(C)C,train,8,0,1,77114
pos,POS-C021750,Cc1c(C(=O)N2CC=C(c3ccccc3)CC2)nnn1C(C)C,train,5,0,1,475443
pos,POS-C021751,Cc1c(C(=O)N2CCC(C)(CN)C2)nnn1-c1ccc2ncccc2c1,train,8,0,1,260650
pos,POS-C021753,Cc1c(C(=O)N2CCC(F)(F)C(CO)C2)nnn1CC1CCCC1,train,8,0,1,464347
pos,POS-C021754,Cc1c(C(=O)N2CCC(c3ccc4cccnc4n3)CC2)cnn1-c1ccccc1,train,8,0,1,364829
pos,POS-C021755,Cc1c(C(=O)N2CCCC(C)(O)CC2)cnn1C,train,8,0,1,51929
pos,POS-C021756,Cc1c(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)oc2ccc(F)cc12,train,8,0,1,284585
pos,POS-C021757,Cc1c(C(=O)N2CCCC2)c(C(F)(F)F)nn1C1CCN(C)CC1,train,16,0,1,150219
pos,POS-C021758,Cc1c(C(=O)N2CCCC2c2cccn2C)cccc1S(N)(=O)=O,train,5,0,1,183664
pos,POS-C021760,Cc1c(C(=O)N2CCCCC2CO)cnc2ccccc12,train,8,0,1,179673
pos,POS-C021761,Cc1c(C(=O)N2CCC[C@H]2C(=O)O)oc2c(F)cccc12,train,5,0,1,456536
pos,POS-C021762,Cc1c(C(=O)N2CCN(C)CC2)sc2ncn(C)c(=O)c12,train,8,0,1,72205
pos,POS-C021763,Cc1c(C(=O)N2CCN(CC(C)O)CC2)c2ccccc2n(C)c1=O,train,8,0,1,267038
pos,POS-C021764,Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1,train,8,0,1,523593
pos,POS-C021765,Cc1c(C(=O)N2CCN(c3ccccn3)CC2)sc2nc3n(c(=O)c12)CCC3,train,5,0,1,285455
pos,POS-C021766,Cc1c(C(=O)N2CCNCC2)oc2c(Cl)cccc12,train,8,0,1,509666
pos,POS-C021767,Cc1c(C(=O)N2CCOCC2)sc(NC(=O)C2CC2)c1C#N,train,5,0,1,96798
pos,POS-C021769,Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F,train,4,0,1,350804
pos,POS-C021771,Cc1c(C(=O)N2Cc3nn(C(C)(C)C)c(-n4cccc4)c3C2)cnn1-c1ccccc1,train,8,0,1,367527
pos,POS-C021773,Cc1c(C(=O)NC(C)c2ccc(Cl)cc2)cnn1-c1ccccc1,train,5,0,1,244855
pos,POS-C021774,Cc1c(C(=O)NC(C)c2ccc3c(c2)CCCC3)cnn1-c1ccncc1,train,7,0,1,490419
pos,POS-C021775,Cc1c(C(=O)NC(C)c2ccccc2)cnn1-c1ccccn1,train,8,0,1,211525
pos,POS-C021776,Cc1c(C(=O)NC(C)c2ccsc2)nnn1-c1ccc2c(c1)OCCO2,train,5,0,1,211639
pos,POS-C021777,Cc1c(C(=O)NC(CO)c2ccc(F)cc2)nnn1-c1cccc2cnccc12,train,8,0,1,305291
pos,POS-C021779,Cc1c(C(=O)NC2(CCO)CCOC2)n[nH]c1C(F)(F)F,train,5,0,1,29096
pos,POS-C021780,Cc1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nnn1C1CCNCC1,train,5,0,1,272036
pos,POS-C021781,Cc1c(C(=O)NC2CCC(C(F)F)CC2)[nH]c(=O)c2ccccc12,train,8,0,1,216379
pos,POS-C021784,Cc1c(C(=O)NC2CCN(C(=O)C3CC3)CC2C)cnn1-c1ccncc1,train,8,0,1,295448
pos,POS-C021785,Cc1c(C(=O)NCC(C(=O)O)c2ccccc2)cnn1C(C)(C)C,train,8,0,1,228189
pos,POS-C021786,Cc1c(C(=O)NCCN2CCCC2)nnn1-c1cccc(Cl)c1,train,8,0,1,141453
pos,POS-C021787,Cc1c(C(=O)NCCS(N)(=O)=O)ccc2cncn12,train,8,0,1,16047
pos,POS-C021788,Cc1c(C(=O)NCCc2ccccc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1,train,8,0,1,374176
pos,POS-C021789,Cc1c(C(=O)NCCn2cc(-c3ccccc3)nn2)cnn1C(C)C,train,8,0,1,226243
pos,POS-C021791,Cc1c(C(=O)NCc2ccc(-n3ccnc3)nc2)cnn1Cc1ccccc1,train,8,0,1,309217
pos,POS-C021792,Cc1c(C(=O)NCc2cccc(N(C)C)n2)oc2ccccc12,train,8,0,1,473669
pos,POS-C021794,Cc1c(C(=O)NCc2ncccc2N(C)C)cnn1C1CCCC1,train,8,0,1,233556
pos,POS-C021795,Cc1c(C(=O)NCc2nccnc2-c2ccco2)cnn1-c1ccccc1,train,8,0,1,276819
pos,POS-C021798,Cc1c(C(=O)N[C@@H](C)C(=O)O)sc2ccc(F)cc12,train,5,0,1,38375
pos,POS-C021799,Cc1c(C(=O)N[C@@H](C)c2ccc(C(F)(F)F)nc2)cnn1C,train,8,0,1,63452
pos,POS-C021800,Cc1c(C(=O)N[C@@H]2C[C@H]2c2cccc(F)c2)nnn1Cc1ccc(F)cc1,train,5,0,1,277361
pos,POS-C021801,Cc1c(C(=O)Nc2[nH]nc3c2c(-c2ccccc2)nn3C)nnn1C(C)C,train,5,0,1,219824
pos,POS-C021802,Cc1c(C(=O)Nc2cc(F)cc(F)c2)cnn1-c1ccccc1,train,8,0,1,157611
pos,POS-C021803,Cc1c(C(=O)Nc2ccc(-n3cncn3)c(Cl)c2)nnn1-c1cccc2ncccc12,train,5,0,1,302780
pos,POS-C021804,Cc1c(C(=O)Nc2ccc(C(C)(C)C)cc2)cnn1-c1ccccc1,train,8,0,1,315557
pos,POS-C021806,Cc1c(C(=O)Nc2ccc(CO)cc2)nnn1Cc1ccc(Cl)c(Cl)c1,train,5,0,1,202914
pos,POS-C021807,Cc1c(C(=O)Nc2ccc(F)cc2)cnc2nc(-c3cccnc3)nn12,train,6,0,1,199125
pos,POS-C021811,Cc1c(C(=O)Nc2ccc(OC(F)F)nc2)cnn1C1CCOCC1,train,8,0,1,133924
pos,POS-C021812,Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C,train,6,0,1,408153
pos,POS-C021813,Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OCC(C)(C)O)ccc34)c(F)c2)c(=O)n(-c2ccccc2)n1C,train,10,0,1,408522
pos,POS-C021815,Cc1c(C(=O)Nc2ccc3ccccc3c2)cnn1-c1ccccn1,train,8,0,1,275655
pos,POS-C021816,Cc1c(C(=O)Nc2cccc(C(=O)Nc3ccncc3)c2)cnn1-c1ccc(=O)[nH]n1,train,8,0,1,304476
pos,POS-C021817,Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1,train,8,0,1,386138
pos,POS-C021818,Cc1c(C(=O)Nc2cccc3ccccc23)nnn1-c1ccc(OC(F)F)cc1,train,5,0,1,303402
pos,POS-C021821,Cc1c(C(=O)Nc2cccnc2)oc2ccc(Br)cc12,train,8,0,1,81984
pos,POS-C021822,Cc1c(C(=O)Nc2cccnc2Cl)cnn1-c1ccccn1,train,5,0,1,83405
pos,POS-C021825,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,5,0,1,332186
pos,POS-C021826,Cc1c(C(=O)O)cc(Cl)cc1S(=O)(=O)NCC[S+](C)[O-],train,5,0,1,15570
pos,POS-C021827,Cc1c(C(=O)O)ccc2cnc(C3CC3)n12,train,8,0,1,24091
pos,POS-C021828,Cc1c(C(=O)O)ccc2cncn12,train,8,0,1,445373
pos,POS-C021829,Cc1c(C(=O)O)cccc1-c1ccccn1,train,8,0,1,37379
pos,POS-C021831,Cc1c(C(=O)O)ccn1C(C)C,train,5,0,1,441955
pos,POS-C021832,Cc1c(C(=O)O)ccn1C1CC1,train,5,0,1,440312
pos,POS-C021834,Cc1c(C(=O)O)cnc2ccccc12,train,8,0,1,448741
pos,POS-C021835,Cc1c(C(=O)O)cnc2ccnn12,train,8,0,1,438063
pos,POS-C021836,Cc1c(C(=O)O)cnn1-c1ccc(C(=O)N(C)Cc2ccoc2)cc1,train,5,0,1,207568
pos,POS-C021837,Cc1c(C(=O)O)cnn1-c1ccc(Cl)cc1,train,8,0,1,20524
pos,POS-C021838,Cc1c(C(=O)O)cnn1-c1ccc(F)cc1F,train,8,0,1,19865
pos,POS-C021839,Cc1c(C(=O)O)cnn1-c1cccc(Cl)c1,train,8,0,1,20537
pos,POS-C021842,Cc1c(C(=O)O)cnn1-c1ccccn1,train,8,0,1,9326
pos,POS-C021843,Cc1c(C(=O)O)cnn1C,train,8,0,1,430570
pos,POS-C021844,Cc1c(C(=O)O)cnn1C(C)(C)C,train,8,0,1,442413
pos,POS-C021845,Cc1c(C(=O)O)cnn1C(C)C,train,8,0,1,558491
pos,POS-C021846,Cc1c(C(=O)O)cnn1C(C)C(C)C,train,9,0,1,503186
pos,POS-C021847,Cc1c(C(=O)O)cnn1C1CCCC1,train,8,0,1,502916
pos,POS-C021848,Cc1c(C(=O)O)cnn1C1CCCCC1,train,8,0,1,448277
pos,POS-C021852,Cc1c(C(=O)O)cnn1CCO,train,5,0,1,558069
pos,POS-C021853,Cc1c(C(=O)O)nnn1-c1ccc(Cl)cc1F,train,8,0,1,6666
pos,POS-C021856,Cc1c(C(=O)O)nnn1-c1ccc(F)cc1,train,5,0,1,7898
pos,POS-C021857,Cc1c(C(=O)O)nnn1-c1cccc(Cl)c1,train,8,0,1,7624
pos,POS-C021858,Cc1c(C(=O)O)nnn1-c1ccccc1Cl,train,8,0,1,7632
pos,POS-C021859,Cc1c(C(=O)O)nnn1C,train,5,0,1,427737
pos,POS-C021860,Cc1c(C(=O)O)nnn1C(C)C,train,5,0,1,431323
pos,POS-C021861,Cc1c(C(=O)O)nnn1CC1CCCC1,train,8,0,1,4910
pos,POS-C021863,Cc1c(C(=O)O)nnn1Cc1ccncc1,train,5,0,1,691
pos,POS-C021866,Cc1c(C(=O)O)oc2ccccc2c1=O,train,5,0,1,20295
pos,POS-C021867,Cc1c(C(=O)O)sc2cncn12,train,8,0,1,432867
pos,POS-C021868,Cc1c(C(=O)O)sc2nc(SCC(N)=O)n(C3CCCCC3)c(=O)c12,train,5,0,1,139459
pos,POS-C021873,Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1[C@H](CN1CCOCC1)CO3,train,8,0,1,391642
pos,POS-C021874,Cc1c(C(=O)c2ccccc2)oc2cc(NC(=O)C(C)C)ccc12,train,8,0,1,280939
pos,POS-C021875,Cc1c(C(=S)Nc2ccccc2)cnn1-c1ccc(Br)cc1,train,5,0,1,158492
pos,POS-C021876,Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,train,15,0,1,71466
pos,POS-C021879,Cc1c(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cnn1C,train,5,0,1,475940
pos,POS-C021880,Cc1c(C(C)NC(=O)NC2CCN(S(C)(=O)=O)CC2)cnn1C,train,8,0,1,511742
pos,POS-C021881,Cc1c(C(C)NC(=O)c2onc3c2CCCC3)cnn1-c1ccc(F)cc1,train,8,0,1,284572
pos,POS-C021885,Cc1c(C(NC(=O)NC2CCC(O)CC2)C(C)C)oc2ccccc12,train,5,0,1,298834
pos,POS-C021888,Cc1c(C)c(C)c(S(=O)(=O)NCC(c2cccn2C)N2CCCC2)c(C)c1C,train,8,0,1,346436
pos,POS-C021889,Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(C)CCO3)c(C)c1C,train,8,0,1,488262
pos,POS-C021890,Cc1c(C)c(C)n(C(=O)c2ccc(C(C)(C)C)cc2)c(=O)c1C#N,train,5,0,1,287004
pos,POS-C021891,Cc1c(C)c(CSc2nccn2C)c(C)c(C)c1CSc1nccn1C,train,8,0,1,297136
pos,POS-C021892,Cc1c(C)c(NCC(=O)N(C)C2CCN(Cc3ccc(C(N)=O)cc3)CC2)c(C)c(C)c1N,train,5,0,1,389462
pos,POS-C021893,Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCn1cccn1)O2,train,8,0,1,267124
pos,POS-C021894,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](CC(C)C)C(=O)O)c(C)c2oc1=O,train,8,0,1,323826
pos,POS-C021895,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O,train,5,0,1,385291
pos,POS-C021897,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(C)c2oc1=O,train,5,0,1,549073
pos,POS-C021898,Cc1c(C)c2ccc(OCC(=O)NCCN(C)C)c(C)c2oc1=O,train,8,0,1,231326
pos,POS-C021901,Cc1c(C)n(C2CCCC2)c2ncnc(N3CCCN(C)CC3)c12,train,8,0,1,536837
pos,POS-C021902,Cc1c(C)n(CC(O)CN2CCc3ccccc3C2)c2ccccc12,train,8,0,1,490624
pos,POS-C021903,Cc1c(C)n(CCCN2CCN(C)CC2)c2ccc(Oc3cccc(C(=O)N4CCN(CCc5ccc(F)cc5)CC4)c3)cc12,train,4,0,1,417288
pos,POS-C021904,Cc1c(C)n(CCc2ccccc2)c2ncnc(N3CCN(C)CC3)c12,train,8,0,1,323375
pos,POS-C021906,Cc1c(C)n(Cc2ccncc2)c2ncnc(NCCCN3CCOCC3)c12,train,8,0,1,324494
pos,POS-C021907,Cc1c(C)n2c(CCl)c(C)c(=O)n2c1=O,train,5,0,1,1135
pos,POS-C021908,Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCN(C(=O)c2ccco2)CC1,train,5,0,1,342612
pos,POS-C021909,Cc1c(C)n2c3c(=O)n(CC(=O)O)c(=O)n(C)c3nc2n1C(C)C,train,5,0,1,104239
pos,POS-C021911,Cc1c(C)n2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1Cc1ccco1,train,5,0,1,295642
pos,POS-C021913,Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br,train,4,0,1,392159
pos,POS-C021914,Cc1c(C2C(C(=O)O)CC(=O)N2C)cnn1C,train,8,0,1,16441
pos,POS-C021915,Cc1c(C2CCCCC2)noc1NS(=O)(=O)c1ccccc1,train,5,0,1,142518
pos,POS-C021919,Cc1c(CC(=O)N(C)C2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12,train,5,0,1,374395
pos,POS-C021921,Cc1c(CC(=O)N2CCN(CCc3ccccn3)CC2)c(=O)oc2cc(O)c(Cl)cc12,train,8,0,1,353152
pos,POS-C021922,Cc1c(CC(=O)NCCCC[C@H](NC(=O)[C@@H](C)N)C(=O)O)c(=O)oc2cc(N)ccc12,train,8,0,1,324448
pos,POS-C021923,Cc1c(CC(=O)NCCCN2CCOCC2)c(=O)oc2c(C)c(O)ccc12,train,8,0,1,296746
pos,POS-C021925,Cc1c(CC(=O)NS(=O)(=O)c2cc(Br)cc(C#N)c2)cnn1C,train,5,0,1,58643
pos,POS-C021927,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12,train,5,0,1,530709
pos,POS-C021928,Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12,train,5,0,1,348363
pos,POS-C021929,Cc1c(CC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)ccc12,train,8,0,1,349309
pos,POS-C021931,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,train,8,0,1,401631
pos,POS-C021932,Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F,train,8,0,1,243149
pos,POS-C021933,Cc1c(CC(=O)O)cnn1C,train,8,0,1,557699
pos,POS-C021934,Cc1c(CC(=O)O)nnn1-c1cccc(Cl)c1,train,8,0,1,447674
pos,POS-C021936,Cc1c(CC(=S)N2CCOCC2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,525520
pos,POS-C021938,Cc1c(CCC(=O)N2CCN(C(=O)c3ccccc3)CC2)cnn1C,train,8,0,1,265083
pos,POS-C021939,Cc1c(CCC(=O)NC2(c3cccc(OC(F)(F)F)c3)CCOCC2)cnn1C,train,8,0,1,483714
pos,POS-C021940,Cc1c(CCC(=O)NC2CCN(CCc3ccccc3)CC2)cnn1C,train,5,0,1,325818
pos,POS-C021943,Cc1c(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12,train,5,0,1,262544
pos,POS-C021945,Cc1c(CCC(=O)N[C@H](Cc2ccc(O)cc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12,train,5,0,1,353076
pos,POS-C021946,Cc1c(CCC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12,train,5,0,1,333227
pos,POS-C021949,Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12,train,5,0,1,364461
pos,POS-C021950,Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2Cc1cn[nH]c1,train,8,0,1,398219
pos,POS-C021951,Cc1c(CN2CCC(c3nncn3-c3ccccc3)CC2)cnn1C,train,8,0,1,265968
pos,POS-C021953,Cc1c(CN2CCN(C(=O)[C@H](C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,train,6,0,1,359383
pos,POS-C021956,Cc1c(CNC(=O)C2CCN(C)C(=O)C2)oc2ccc(F)cc12,train,5,0,1,174749
pos,POS-C021958,Cc1c(CNC(=O)c2cccc(Br)c2)cnn1C,train,5,0,1,40930
pos,POS-C021961,Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2,train,5,0,1,415792
pos,POS-C021962,Cc1c(CS(=O)(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,210600
pos,POS-C021964,Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O,train,20,0,1,304145
pos,POS-C021965,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(C)C)ccc12,train,8,0,1,314663
pos,POS-C021967,Cc1c(Cc2ccccc2)c(=O)oc2c(CN[C@@H](CC(C)C)C(=O)O)c(O)ccc12,train,5,0,1,368454
pos,POS-C021968,Cc1c(Cc2ccccc2)c(=O)oc2c3c(ccc12)OCN(C1CC1)C3,train,5,0,1,333184
pos,POS-C021969,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,train,5,0,1,378616
pos,POS-C021971,Cc1c(Cc2ccccc2)c(NCCN2CCOCC2)n2c(nc3ccccc32)c1C#N,train,8,0,1,385855
pos,POS-C021972,Cc1c(Cc2ccccc2)sc(NC(=O)C(C)(C)C)c1C(N)=O,train,5,0,1,475239
pos,POS-C021973,Cc1c(Cl)c(C(=O)NC(c2ccccc2)c2ccccc2)nn1C,train,8,0,1,244865
pos,POS-C021974,Cc1c(Cl)c(C(=O)NNC(=S)NCc2ccco2)nn1C,train,10,0,1,26281
pos,POS-C021975,Cc1c(Cl)c(C(=O)NNC(=S)Nc2ccc(F)cc2)nn1C,train,8,0,1,39400
pos,POS-C021977,Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,train,5,0,1,505823
pos,POS-C021978,Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1,train,13,0,1,80973
pos,POS-C021979,Cc1c(Cl)c(CN2CCC(NC(=O)c3ccccc3)CC2)nn1C,train,8,0,1,226818
pos,POS-C021981,Cc1c(Cl)cc(C(=O)O)cc1S(=O)(=O)NCC1(N2CCOCC2)CC1,train,8,0,1,144814
pos,POS-C021982,Cc1c(Cl)ccc2sc(N(CCN3CCOCC3)C(=O)C3CCCCC3)nc12,train,8,0,1,323868
pos,POS-C021983,Cc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)CN3C(=O)CCC3=O)nc12,train,5,0,1,276222
pos,POS-C021984,Cc1c(Cl)cccc1-c1ccc(CNCC2CCCO2)o1,train,8,0,1,178751
pos,POS-C021985,Cc1c(Cl)cccc1-c1ccc(CNCCNCC(C)O)o1,train,8,0,1,526120
pos,POS-C021987,Cc1c(Cl)cccc1-n1ccnc(NCCC(C)C)c1=O,train,13,0,2,141241
pos,POS-C021988,Cc1c(Cl)cccc1N1CC(C(=O)NCc2ccccc2)CC1=O,train,5,0,1,248255
pos,POS-C021991,Cc1c(Cl)cccc1NC(=O)CSc1nc(=O)[nH]c2c1CCCC2,train,5,0,1,170182
pos,POS-C021993,Cc1c(Cl)cccc1NC(=O)NCCn1ncccc1=O,train,5,0,1,63156
pos,POS-C021995,Cc1c(Cl)cccc1NC(CC(=O)c1ccccc1)C(=O)O,train,5,0,1,163677
pos,POS-C021996,Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,train,16,0,1,36489
pos,POS-C021997,Cc1c(Cl)cccc1S(=O)(=O)N(C)C1CN(c2ccccn2)C1,train,8,0,1,133355
pos,POS-C021998,Cc1c(Cl)cccc1S(=O)(=O)N1CC(Cn2ccnc2C)C1,train,8,0,1,98376
pos,POS-C021999,Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1,train,8,0,1,182253
pos,POS-C022000,Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2,train,5,0,1,402428
pos,POS-C022001,Cc1c(Cl)cncc1C(=O)O,train,8,0,1,432794
pos,POS-C022002,Cc1c(Cl)cncc1NC(=O)N1CCC12CCOCC2,train,8,0,1,70793
pos,POS-C022004,Cc1c(Cl)cnn1C(C)C(=O)O,train,8,0,1,434181
pos,POS-C022006,Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,train,6,0,1,489760
pos,POS-C022009,Cc1c(F)cccc1-n1nnc(C(=O)N2CCCCC2)c1C,train,8,0,1,137477
pos,POS-C022010,Cc1c(F)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1,train,3,0,1,415866
pos,POS-C022011,Cc1c(F)cccc1NC(=O)N1CCC(CN2CCCC2)C1,train,8,0,1,192240
pos,POS-C022012,Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)[C@H]2CCCNC2)c1O,train,8,0,1,534288
pos,POS-C022013,Cc1c(F)cccc1NC(=O)c1cn(CC(O)c2ccco2)nn1,train,8,0,1,123750
pos,POS-C022014,Cc1c(F)cccc1NC(=O)c1nnn(-c2ccccc2F)c1-c1ccncc1,train,8,0,1,302848
pos,POS-C022015,Cc1c(F)cccc1OC(=O)c1cnn(-c2ccccc2)c1C,train,5,0,1,201819
pos,POS-C022016,Cc1c(N)c(=O)n(-c2ccccc2)n1C,train,5,0,1,14305
pos,POS-C022017,Cc1c(N2C(=O)CSC2c2ccco2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,207547
pos,POS-C022018,Cc1c(N2C(=O)[C@@H]3C[C@@H](O)CN3C2=O)nnn1-c1ccc(F)cc1,train,5,0,1,87782
pos,POS-C022020,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,8,0,1,553014
pos,POS-C022022,Cc1c(N=C2SCC(=O)N2/N=C\c2ccccc2Cl)c(=O)n(-c2ccccc2)n1C,train,8,0,1,541290
pos,POS-C022023,Cc1c(N=Cc2nc3ccccc3[nH]2)c(=O)n(-c2ccccc2)n1C,train,5,0,1,243973
pos,POS-C022025,Cc1c(NC(=O)C(C)N2CCCC(C(C)O)C2)cccc1[N+](=O)[O-],train,8,0,1,194631
pos,POS-C022027,Cc1c(NC(=O)C2CC23CCS(=O)(=O)CC3)n[nH]c1C1CC1,train,8,0,1,108716
pos,POS-C022028,Cc1c(NC(=O)C2CCCCC2)cccc1-c1nc2ncccc2o1,train,7,0,1,284955
pos,POS-C022029,Cc1c(NC(=O)CC(C)C)cccc1-c1nc2ccccc2o1,train,5,0,1,252412
pos,POS-C022031,Cc1c(NC(=O)CNC(=O)C2CCCCC2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,296980
pos,POS-C022032,Cc1c(NC(=O)COCC(=O)O)c(=O)n(-c2ccccc2)n1C,train,8,0,1,97077
pos,POS-C022033,Cc1c(NC(=O)CSc2nnc(Cc3ccccc3)o2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,489658
pos,POS-C022034,Cc1c(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cccc1-c1nc2cc(Cl)ccc2o1,train,5,0,1,348401
pos,POS-C022036,Cc1c(NC(=O)N2CC(C)OC(CO)C2)nnn1Cc1cccc(F)c1,train,8,0,1,186402
pos,POS-C022037,Cc1c(NC(=O)N2CCC(C)CC2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,476541
pos,POS-C022038,Cc1c(NC(=O)N2CCC(F)(F)C2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,133852
pos,POS-C022039,Cc1c(NC(=O)N2CCC(c3ccc(Cl)cc3)CC2)nnn1C,train,8,0,1,141445
pos,POS-C022041,Cc1c(NC(=O)NC(CCO)c2cccs2)nnn1Cc1ccccc1F,train,5,0,1,216888
pos,POS-C022042,Cc1c(NC(=O)NCC2CCCCC2(F)F)nnn1C,train,8,0,1,31924
pos,POS-C022043,Cc1c(NC(=O)Nc2ccccc2)cccc1NC(=O)C1CC1,train,5,0,1,473964
pos,POS-C022045,Cc1c(NC(=O)[C@]23CNC[C@H]2CCOC3)cnn1C,train,8,0,1,51500
pos,POS-C022046,Cc1c(NC(=O)c2c(C(=O)O)cnn2C)cccc1N(C)C,train,8,0,1,100591
pos,POS-C022047,Cc1c(NC(=O)c2cc(-c3ccccc3)on2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,305744
pos,POS-C022050,Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1,train,5,0,1,361548
pos,POS-C022051,Cc1c(NC(=O)c2cc(F)cc(F)c2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,472005
pos,POS-C022052,Cc1c(NC(=O)c2cc3c(nn2)CCC3)c(=O)n(-c2ccccc2)n1C,train,8,0,1,250274
pos,POS-C022053,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3C(=O)N(C)CCN3C)cc2)n1,train,5,0,1,498758
pos,POS-C022054,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@@H]3C(=O)N(C)CCN3C)cc2)n1,train,8,0,1,498763
pos,POS-C022055,Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc([C@H]3C(=O)N(C)CCN3C)cc2)n1,train,8,0,1,498771
pos,POS-C022057,Cc1c(NC(=O)c2ccc(-n3cnnc3)cc2)cccc1C(=O)N1CCOCC1,train,7,0,1,311663
pos,POS-C022058,Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1,train,5,0,1,498879
pos,POS-C022059,Cc1c(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)n[nH]c1C1CC1,train,7,0,1,475690
pos,POS-C022060,Cc1c(NC(=O)c2ccc3c(c2)CCO3)cccc1C(=O)N1CCOCC1,train,5,0,1,542133
pos,POS-C022062,Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccnc(NC(=O)C3CC3)c2)c1C,train,8,0,1,497700
pos,POS-C022063,Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C,train,13,0,1,466879
pos,POS-C022064,Cc1c(NC(=O)c2cccs2)cccc1NC(=O)C1CC1,train,8,0,1,127055
pos,POS-C022065,Cc1c(NC(=O)c2cnc3c(c2)c(C)nn3C)cccc1C(=O)N1CCOCC1,train,8,0,1,487583
pos,POS-C022066,Cc1c(NC(=O)c2cnn(-c3ccccc3)c2)cccc1C(=O)N1CCOCC1,train,8,0,1,334556
pos,POS-C022068,Cc1c(NC[C@H]2CCCN2S(C)(=O)=O)nn2c(C(F)(F)F)nnc2c1C,train,7,0,1,73226
pos,POS-C022069,Cc1c(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c(=O)n(-c2ccccc2)n1C,train,13,0,1,165371
pos,POS-C022070,Cc1c(NS(=O)(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C,train,8,0,1,90811
pos,POS-C022071,Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F,train,5,0,1,453336
pos,POS-C022072,Cc1c(O)c(=O)ccn1C,train,12,0,1,434458
pos,POS-C022073,Cc1c(O)c(=O)ccn1[C@@H](CO)Cc1ccccc1,train,8,0,1,97802
pos,POS-C022074,Cc1c(O)c(C)c2c(c1O)C(=O)[C@H](Cc1ccc3c(c1)OCO3)CO2,train,5,0,1,247856
pos,POS-C022075,Cc1c(O)c(C)c2occ(Cc3ccc4c(c3)OCO4)c(=O)c2c1O,train,8,0,1,242313
pos,POS-C022076,Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12,train,8,0,1,453259
pos,POS-C022080,Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O,train,5,0,1,118146
pos,POS-C022082,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,24,0,1,411610
pos,POS-C022083,Cc1c(OC(C)C(=O)NCCCn2ccnc2)ccc2c3c(c(=O)oc12)CCCC3,train,5,0,1,356872
pos,POS-C022084,Cc1c(OC(C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3,train,5,0,1,386077
pos,POS-C022087,Cc1c(OCC(=O)NCc2ccco2)c(=O)ccn1CCC(C)C,train,8,0,1,231313
pos,POS-C022088,Cc1c(OCC(=O)N[C@@H](CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3,train,5,0,1,496447
pos,POS-C022090,Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3,train,8,0,1,391682
pos,POS-C022093,Cc1c(OCC(F)(F)F)ccnc1C[S@@+]([O-])c1nc2ccccc2[nH]1,train,13,0,1,120463
pos,POS-C022094,Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O,train,24,0,1,28936
pos,POS-C022099,Cc1c(S(=O)(=O)NC2CCNCC2)cnn1C,train,5,0,1,5866
pos,POS-C022100,Cc1c(S(=O)(=O)NCC(C(=O)O)c2ccccc2)cnn1C,train,5,0,1,69404
pos,POS-C022103,Cc1c([C@@H]2[C@@H](C(=O)O)CC(=O)N2C2CC2)cnn1C,train,8,0,1,47028
pos,POS-C022104,Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O)CC[C@@]21C,train,8,0,1,396466
pos,POS-C022105,Cc1c([C@H](C)[C@@H]2NC[C@@H](C)C[C@H]2O)ccc2c1C[C@H]1[C@H]2CC=C2C[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@@]21C,train,8,0,1,413440
pos,POS-C022108,Cc1c([C@H]2OCC[C@@H]2NC(=O)c2ccnc(N(C)C)c2)cnn1C,train,5,0,1,191128
pos,POS-C022109,Cc1c2c(nn1-c1ccc(SCc3ccc(Cl)cc3)nn1)CCC2,train,8,0,1,205983
pos,POS-C022110,Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13,train,6,0,1,414894
pos,POS-C022111,Cc1c2ccncc2c(C)c2c1[nH]c1ccccc12,train,5,0,1,159559
pos,POS-C022112,Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O,train,5,0,1,428219
pos,POS-C022113,Cc1c[nH]c(/C=C2\C(=O)Nc3ccccc32)c1CCC(=O)O,train,5,0,1,164764
pos,POS-C022115,Cc1c[nH]c(=O)n1-c1ccc(-c2nc(-c3cccnc3)no2)cc1,train,5,0,1,158127
pos,POS-C022117,Cc1c[nH]c(=O)n1-c1ccc(C(=O)O)cc1,train,8,0,1,10689
pos,POS-C022118,Cc1c[nH]c(=O)n1-c1cccc(C(=O)N2CCc3c(ncn3-c3ccc(F)cc3)C2)c1,train,8,0,1,349069
pos,POS-C022119,Cc1c[nH]c(=O)n1-c1cccc(C(=O)O)c1,train,8,0,1,10671
pos,POS-C022120,Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12,train,5,0,1,198699
pos,POS-C022121,Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12,train,8,0,1,359088
pos,POS-C022123,Cc1c[nH]cc1C(=O)N1CCC(c2ccc(S(N)(=O)=O)cc2)CC1,train,5,0,1,183633
pos,POS-C022124,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n[nH]1,train,8,0,1,288829
pos,POS-C022125,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)NCCc2ccc(Cl)cc2)n[nH]1,train,8,0,1,216199
pos,POS-C022126,Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)Nc2ccc(F)c(Cl)c2)n[nH]1,train,8,0,1,122469
pos,POS-C022127,Cc1cc(-c2cc(C(=O)NCc3cccc(C4(C)NC(=O)NC4=O)c3)c3c(C)noc3n2)c(C)o1,train,5,0,1,375254
pos,POS-C022128,Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N,train,10,0,2,142141
pos,POS-C022130,Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12,train,8,0,1,384828
pos,POS-C022132,Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cccnc4)cc3)cc2)ccn1,train,6,0,1,374105
pos,POS-C022133,Cc1cc(-c2ccc(CNc3nnnn3C)o2)ccc1Br,train,5,0,1,60145
pos,POS-C022134,Cc1cc(-c2ccc(OCCC(C)C)cc2)nc2cc(C(=O)O)nn12,train,8,0,1,256455
pos,POS-C022135,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)o2)n[nH]1,train,8,0,1,231984
pos,POS-C022136,Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCCCC4)CC3)o2)n[nH]1,train,8,0,1,544020
pos,POS-C022137,Cc1cc(-c2ccc3c(c2)CCN3C(=O)Cc2ccc(F)cc2)on1,train,5,0,1,276466
pos,POS-C022139,Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O,train,6,0,1,545309
pos,POS-C022140,Cc1cc(-c2ccccc2)nc2c(C(=O)N/N=C/c3cccc(F)c3)cnn12,train,5,0,1,303569
pos,POS-C022141,Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12,train,8,0,1,473216
pos,POS-C022142,Cc1cc(-c2ccccc2)nc2cc(C(=O)NCc3cccnc3)nn12,train,8,0,1,481669
pos,POS-C022143,Cc1cc(-c2ccccc2)nc2oc3c(SCC(N)=O)ncnc3c12,train,8,0,1,200693
pos,POS-C022144,Cc1cc(-c2ccccc2)nnc1C(=O)N1CCN(c2ncccn2)CC1,train,8,0,1,283579
pos,POS-C022145,Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,train,16,0,1,187567
pos,POS-C022147,Cc1cc(-c2cccnc2)nn1CCNC(=O)NCc1cccs1,train,8,0,1,177694
pos,POS-C022148,Cc1cc(-c2cccnc2)nn1CCNC(=O)c1c(F)cccc1Cl,train,8,0,1,202955
pos,POS-C022149,Cc1cc(-c2cccnc2)nn1CCNC(=O)c1ccc(S(=O)(=O)N(C)C)cc1,train,8,0,1,290748
pos,POS-C022150,Cc1cc(-c2cccnc2)nn1CCNC(=O)c1ccsc1,train,8,0,1,128757
pos,POS-C022151,Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)OC(C)(C)C,train,10,0,2,178457
pos,POS-C022155,Cc1cc(-c2ccncc2)nn1CCNC(=O)CN(C)S(C)(=O)=O,train,5,0,1,109200
pos,POS-C022157,Cc1cc(-c2csc(Nc3ccc(S(C)(=O)=O)cc3)n2)c(C)o1,train,5,0,1,127451
pos,POS-C022158,Cc1cc(-c2nc(-c3ccc(F)c(F)c3)no2)nn1C(C)(C)C,train,5,0,1,516729
pos,POS-C022161,Cc1cc(-c2nc(C(=O)NC3CCN(CC(F)F)CC3)co2)ccn1,train,8,0,1,178944
pos,POS-C022163,Cc1cc(-c2nc(C(C)(C)c3cccc(C(F)(F)F)c3)no2)n[nH]1,train,8,0,1,123253
pos,POS-C022164,Cc1cc(-c2nc(C3CCCCC3)no2)nn1C(C)C,train,8,0,1,110907
pos,POS-C022165,Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,train,16,0,1,493621
pos,POS-C022166,Cc1cc(-c2nc3cc(F)ccc3s2)ccc1NC(=O)c1cccn(C)c1=O,train,5,0,1,541221
pos,POS-C022167,Cc1cc(-c2nc3ccccc3[nH]2)ccc1NC(=O)c1ccccc1F,train,6,0,1,303538
pos,POS-C022168,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=O)c1cccnc1,train,5,0,1,477714
pos,POS-C022169,Cc1cc(-c2nc3ncccc3o2)ccc1NC(=S)NC(=O)C(C)C,train,5,0,1,211608
pos,POS-C022171,Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1,train,16,0,1,349461
pos,POS-C022172,Cc1cc(-c2ncc(CNC(=O)c3ccc4c(c3)[nH]c3ccccc34)cc2F)ccn1,train,6,0,1,373434
pos,POS-C022174,Cc1cc(-c2nn3c(-c4cccc(F)c4)nnc3s2)no1,train,8,0,1,54344
pos,POS-C022176,Cc1cc(-c2nn3c(C(C)C)nnc3s2)c2ccccc2n1,train,13,0,2,124866
pos,POS-C022177,Cc1cc(-c2nn3c(C)nnc3s2)ccc1NC(=O)C(C)C,train,8,0,1,97590
pos,POS-C022179,Cc1cc(-c2nn3c(CN4CCOCC4)nnc3s2)no1,train,10,0,1,27156
pos,POS-C022180,Cc1cc(-c2nn3c(Cc4ccc(Cl)cc4)nnc3s2)no1,train,8,0,1,55284
pos,POS-C022181,Cc1cc(-c2nnc(-c3cccc(Cl)c3)o2)c2ccccc2n1,train,5,0,1,198293
pos,POS-C022182,Cc1cc(-c2nnc(C3CCC3)o2)c(C)n1CC(=O)NCc1ccccc1C(F)(F)F,train,5,0,1,490107
pos,POS-C022184,Cc1cc(-c2nnc(NC(=O)Cc3ccc(C)c(C)c3)o2)n(C)n1,train,10,0,2,177271
pos,POS-C022186,Cc1cc(-c2nnc(SCC(=O)c3ccc(F)cc3)o2)no1,train,3,0,1,55533
pos,POS-C022187,Cc1cc(-c2nnc3sc(-c4cccc(F)c4)nn23)n[nH]1,train,8,0,1,54902
pos,POS-C022188,Cc1cc(-c2nnc3sc(COc4ccc(Br)cc4)nn23)n[nH]1,train,5,0,1,55996
pos,POS-C022191,Cc1cc(-c2noc(C(C)Nc3ccc4c(c3)CCC(=O)N4)n2)ccc1F,train,5,0,1,279809
pos,POS-C022193,Cc1cc(-c2noc(CCC(=O)N3CCCC3CC(O)c3ccc(F)cc3)n2)ccc1F,train,5,0,1,548910
pos,POS-C022195,Cc1cc(-n2c(=O)ccc3cnc4[nH]ccc4c32)ccc1F,train,4,0,1,156780
pos,POS-C022196,Cc1cc(-n2c(C)cc(C(=O)N3CCCC3C(=O)O)c2C)no1,train,5,0,1,139082
pos,POS-C022197,Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N,train,5,0,1,67285
pos,POS-C022199,Cc1cc(-n2ccnc2)ccc1C(=O)O,train,8,0,1,503916
pos,POS-C022200,Cc1cc(-n2ccnc2)n2nc(C)c(-c3ccc(Cl)cc3)c2n1,train,5,0,1,158951
pos,POS-C022202,Cc1cc(-n2nc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O,train,6,0,1,241351
pos,POS-C022203,Cc1cc(/C(=C\Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1,train,5,0,1,239767
pos,POS-C022206,Cc1cc(/C=C/C#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,train,11,0,1,329569
pos,POS-C022208,Cc1cc(/C=C2\SC(=O)N(c3ccccc3)C2=O)c(C)n1-c1cccnc1,train,5,0,1,485758
pos,POS-C022210,Cc1cc(/C=c2/sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccc1,train,8,0,1,328822
pos,POS-C022211,Cc1cc(/N=C/N2CCOCC2)n2c(nc3ccccc32)c1C#N,train,5,0,1,528746
pos,POS-C022212,Cc1cc(=O)[nH]c(-c2cccc(NC(=O)c3cn(CCCC#N)nn3)c2)n1,train,5,0,1,528913
pos,POS-C022213,Cc1cc(=O)[nH]c(C)c1C(=O)O,train,8,0,1,439017
pos,POS-C022214,Cc1cc(=O)[nH]c(CNc2cc(CC(C)C)ncn2)n1,train,7,0,1,73961
pos,POS-C022215,Cc1cc(=O)[nH]c(N2CCCC(NC(=O)OCC3CC3)C2)n1,train,8,0,1,111114
pos,POS-C022216,Cc1cc(=O)[nH]c(N2CCCC(Nc3cnccn3)C2)n1,train,5,0,1,72559
pos,POS-C022217,Cc1cc(=O)[nH]c(N[C@@H]2CC(Cn3cccn3)C[C@H]2O)n1,train,5,0,1,510780
pos,POS-C022218,Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)N3CCc4ccccc4C3)cc12,train,5,0,1,282533
pos,POS-C022219,Cc1cc(=O)[nH]c2cc(NC(=O)C(CC(C)C)n3cccc3)ccc12,train,8,0,1,289636
pos,POS-C022220,Cc1cc(=O)[nH]c2cc(NC(=O)CCCn3cnnn3)ccc12,train,8,0,1,458005
pos,POS-C022222,Cc1cc(=O)[nH]cc1C(=O)O,train,8,0,1,433404
pos,POS-C022223,Cc1cc(=O)c(-c2noc(C(c3ccccc3)C(C)C)n2)c2n1CCC2,train,7,0,1,487341
pos,POS-C022224,Cc1cc(=O)c(C(=O)N2CCCC(c3nn[nH]n3)C2)nn1-c1ccccc1C(F)(F)F,train,8,0,1,245371
pos,POS-C022225,Cc1cc(=O)c(C(=O)NC(C)(C)CO)cn1C1CC1,train,8,0,1,511096
pos,POS-C022226,Cc1cc(=O)c(C(=O)O)cn1C,train,7,0,1,439010
pos,POS-C022227,Cc1cc(=O)c(C(=O)O)cn1C1CC1,train,8,0,1,1949
pos,POS-C022228,Cc1cc(=O)c(C(=O)O)n[nH]1,train,5,0,1,429871
pos,POS-C022229,Cc1cc(=O)c(COC(=O)C2CNC(=O)C2)n[nH]1,train,5,0,1,504440
pos,POS-C022230,Cc1cc(=O)c(OCC(=O)N2CCCN(S(=O)(=O)N3CCCC3)CC2)cn1C,train,8,0,1,237010
pos,POS-C022231,Cc1cc(=O)c(OCC(=O)N2CCN(S(C)(=O)=O)CC2)co1,train,5,0,1,508271
pos,POS-C022232,Cc1cc(=O)c(OCC(=O)NCC2CCS(=O)(=O)C2)c[nH]1,train,5,0,1,49141
pos,POS-C022234,Cc1cc(=O)c(OCC(=O)NCc2nnc3ccccn23)co1,train,8,0,1,88546
pos,POS-C022235,Cc1cc(=O)c(OCC(=O)Nc2ccc3nc(C(C)C)[nH]c3c2)co1,train,16,0,2,213941
pos,POS-C022236,Cc1cc(=O)c(OCC(=O)Nc2ccc3nc(CO)[nH]c3c2)cn1C,train,5,0,1,172759
pos,POS-C022237,Cc1cc(=O)c(OCC(=O)Nc2cccc3cccnc23)cn1C,train,8,0,1,207476
pos,POS-C022238,Cc1cc(=O)c(OCC(=O)Nc2ccccc2-c2nnn(C)n2)cn1C,train,8,0,1,173401
pos,POS-C022241,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,8,0,1,387559
pos,POS-C022243,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O)C3,train,8,0,1,513511
pos,POS-C022244,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3,train,5,0,1,322419
pos,POS-C022245,Cc1cc(=O)c2c(O)c3c(cc2o1)O[C@H](C(C)(C)O)C3,train,8,0,1,513503
pos,POS-C022247,Cc1cc(=O)c2c(O)cc(OCC3CS3)cc2o1,train,5,0,1,39064
pos,POS-C022248,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,train,4,0,1,136445
pos,POS-C022251,Cc1cc(=O)n(-c2ccccc2)n1C,train,15,0,1,12954
pos,POS-C022252,Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12,train,13,0,2,474415
pos,POS-C022253,Cc1cc(=O)n(CC(=O)N(C)c2ccccc2)c(N2CCOCC2)n1,train,16,0,1,225794
pos,POS-C022254,Cc1cc(=O)n(CC(=O)N2CC3(CC(c4ccccc4)C3)C2)cn1,train,7,0,1,256132
pos,POS-C022256,Cc1cc(=O)n(CC(=O)N2CCC(Oc3ncc(F)cn3)CC2)cn1,train,8,0,1,134283
pos,POS-C022257,Cc1cc(=O)n(CC(=O)NC2CCCC2)c(N2CCOCC2)n1,train,8,0,1,464748
pos,POS-C022258,Cc1cc(=O)n(CC(=O)NCCC2=CCCCC2)c(N2CCCCC2)n1,train,5,0,1,301120
pos,POS-C022260,Cc1cc(=O)n(CC(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)cn1,train,8,0,1,245826
pos,POS-C022261,Cc1cc(=O)n(CC(=O)NCc2ccc(-c3ccoc3)nc2)cn1,train,8,0,1,165229
pos,POS-C022264,Cc1cc(=O)n(CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12,train,4,0,1,350043
pos,POS-C022265,Cc1cc(=O)n(CC(=O)Nc2ccccc2-c2csc(C)n2)cn1,train,8,0,1,522794
pos,POS-C022270,Cc1cc(=O)n(Cc2cccc(F)c2)c(N2CCSCC2)n1,train,8,0,1,462537
pos,POS-C022271,Cc1cc(=O)n(S(=O)(=O)c2cccs2)c2ccccc12,train,8,0,1,56862
pos,POS-C022272,Cc1cc(=O)n2c(n1)SCC2CC(=O)Nc1ccc(F)c(F)c1,train,5,0,1,85470
pos,POS-C022275,Cc1cc(=O)nc(-c2ccc(NC(=O)CC3COCCN3)cc2)[nH]1,train,5,0,1,469270
pos,POS-C022280,Cc1cc(=O)nc(SCC(=O)N2CCN(c3ccccc3)CC2)[nH]1,train,8,0,1,524956
pos,POS-C022281,Cc1cc(=O)nc(SCC(=O)Nc2ccc3c(c2)OCO3)[nH]1,train,8,0,1,59619
pos,POS-C022282,Cc1cc(=O)nc(SCC(=O)Nc2cccc3nsnc23)[nH]1,train,5,0,1,37320
pos,POS-C022284,Cc1cc(=O)nc(SCC(=O)c2cccc3ccccc23)[nH]1,train,8,0,1,465818
pos,POS-C022287,Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,train,10,0,2,509071
pos,POS-C022288,Cc1cc(=O)oc2c(CN(CC(=O)O)CC(=O)O)c(O)ccc12,train,5,0,1,91790
pos,POS-C022289,Cc1cc(=O)oc2c1c(C)nn2-c1cc(Cl)ccc1Cl,train,10,0,2,55136
pos,POS-C022290,Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCN(C)CC4)c12)OC(C)(C)CC3,train,8,0,1,343167
pos,POS-C022292,Cc1cc(=O)oc2cc(N)ccc12,train,8,0,1,9673
pos,POS-C022293,Cc1cc(=O)oc2cc(NC(=O)C(C)Oc3ccccc3)ccc12,train,8,0,1,244420
pos,POS-C022294,Cc1cc(=O)oc2cc(NC(=O)[C@@H]3CCCN3C(=O)CN)ccc12,train,5,0,1,176345
pos,POS-C022295,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,5,0,1,399126
pos,POS-C022296,Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)OCc3ccccc3)ccc12,train,6,0,1,399703
pos,POS-C022298,Cc1cc(=O)oc2cc(O)c(O)cc12,train,5,0,1,8684
pos,POS-C022299,Cc1cc(=O)oc2cc(OC(=O)c3ccc(OC(C)C)cc3)ccc12,train,8,0,1,278839
pos,POS-C022301,Cc1cc(=O)oc2cc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,5,0,1,363851
pos,POS-C022302,Cc1cc(=O)oc2cc(OC(C)C)c(CCC(=O)NCCc3c[nH]c4ccccc34)cc12,train,8,0,1,386251
pos,POS-C022303,Cc1cc(=O)oc2cc(OCC(=O)NCC(C)C)ccc12,train,5,0,1,140926
pos,POS-C022304,Cc1cc(=O)oc2cc(OCC(O)CN3CCC(C)CC3)ccc12,train,7,0,1,267974
pos,POS-C022305,Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12,train,5,0,1,10018
pos,POS-C022306,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12,train,5,0,1,458048
pos,POS-C022307,Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)ccc12,train,5,0,1,129259
pos,POS-C022308,Cc1cc(=O)oc2ccc(OC(=O)c3ccccc3Br)cc12,train,3,0,1,155888
pos,POS-C022309,Cc1cc(Br)c(O)c2ncccc12,train,5,0,1,503338
pos,POS-C022311,Cc1cc(Br)c2nc(N3CCOCC3)cc(=O)n2c1,train,10,0,2,40951
pos,POS-C022312,Cc1cc(Br)cc(C)c1NC(=O)Cn1nc(-c2ccccc2)oc1=S,train,5,0,1,202815
pos,POS-C022313,Cc1cc(Br)cc(C)c1OCC(=O)N/N=C/c1c(C)n(C)c2ccccc12,train,5,0,1,312061
pos,POS-C022316,Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)c1cc(Cc2ccccc2)[nH]n1,train,5,0,1,309975
pos,POS-C022318,Cc1cc(Br)ccc1OCC(=O)NC1CCCCC1,train,5,0,1,105079
pos,POS-C022320,Cc1cc(Br)oc1C(=O)NCc1nncn1C(C)C,train,8,0,1,27297
pos,POS-C022321,Cc1cc(C#N)c(=O)[nH]c1C(=O)NCCCC(C)C,train,5,0,1,73410
pos,POS-C022322,Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br,train,12,0,1,274294
pos,POS-C022323,Cc1cc(C#N)ccc1C(=O)N1CCC(Cc2nc3ccccc3[nH]2)CC1,train,7,0,1,334451
pos,POS-C022326,Cc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(Cl)cc1,train,8,0,1,261224
pos,POS-C022329,Cc1cc(C(=O)N(C)CC2CCCCC2)cc(=O)[nH]1,train,5,0,1,110132
pos,POS-C022330,Cc1cc(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c(C)o1,train,5,0,1,132730
pos,POS-C022331,Cc1cc(C(=O)N(C)[C@H](CN2CC(O)C2)C(C)C)ccc1F,train,8,0,1,194124
pos,POS-C022332,Cc1cc(C(=O)N(C2CC2)C(C)C(=O)O)oc1C,train,5,0,1,47782
pos,POS-C022333,Cc1cc(C(=O)N(CC(=O)O)CC2CC2)c(C)s1,train,5,0,1,47722
pos,POS-C022334,Cc1cc(C(=O)N(CCC(=O)O)CC2CCCO2)ncn1,train,5,0,1,455005
pos,POS-C022335,Cc1cc(C(=O)N(CCC(=O)O)Cc2ccccc2)ncn1,train,8,0,1,130971
pos,POS-C022337,Cc1cc(C(=O)N/N=C/c2cc(Br)ccc2OC(=O)c2ccco2)n[nH]1,train,5,0,1,157158
pos,POS-C022338,Cc1cc(C(=O)N2CC(=O)NCC2(C)C)c2c(C)nn(C)c2n1,train,5,0,1,146432
pos,POS-C022339,Cc1cc(C(=O)N2CC(C(=O)Nc3ccc(F)c(Cl)c3)C2)no1,train,10,0,2,85161
pos,POS-C022340,Cc1cc(C(=O)N2CC(C)C(c3nc(-c4ccccc4)no3)C2)n[nH]1,train,5,0,1,215126
pos,POS-C022341,Cc1cc(C(=O)N2CC(Cn3cc(Br)cn3)C2)nn1C,train,8,0,1,44773
pos,POS-C022342,Cc1cc(C(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)c(C)o1,train,8,0,1,132926
pos,POS-C022343,Cc1cc(C(=O)N2CC(c3nc(-c4ccsc4)no3)C2)c(C)o1,train,5,0,1,516515
pos,POS-C022344,Cc1cc(C(=O)N2CC(n3c(C)nc4ccccc43)C2)nn1C,train,8,0,1,177058
pos,POS-C022346,Cc1cc(C(=O)N2CCC(CCC(=O)O)CC2)ccn1,train,5,0,1,105822
pos,POS-C022347,Cc1cc(C(=O)N2CCC(CO)(c3ccccc3)C2)c2c(C)[nH]nc2n1,train,7,0,1,287591
pos,POS-C022348,Cc1cc(C(=O)N2CCC(Cc3ccccc3)C2)no1,train,8,0,1,134494
pos,POS-C022349,Cc1cc(C(=O)N2CCC(Cc3ccccc3)CC2)nc(C2CC2)n1,train,7,0,1,319843
pos,POS-C022351,Cc1cc(C(=O)N2CCC(NC(=O)c3ccccc3C)CC2)n[nH]1,train,8,0,1,225287
pos,POS-C022353,Cc1cc(C(=O)N2CCC(Oc3cc(C)oc(=O)c3)CC2)n(C)n1,train,8,0,1,183962
pos,POS-C022354,Cc1cc(C(=O)N2CCC(Oc3cncc(N(C)C)n3)C2)no1,train,8,0,1,104039
pos,POS-C022355,Cc1cc(C(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)no1,train,8,0,1,93810
pos,POS-C022358,Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)nn1C,train,8,0,1,260634
pos,POS-C022359,Cc1cc(C(=O)N2CCC(c3nc(C(=O)N4CCSCC4)c(C)o3)CC2)no1,train,8,0,1,265684
pos,POS-C022360,Cc1cc(C(=O)N2CCC(c3nc(C)no3)CC2)n(C)n1,train,8,0,1,510806
pos,POS-C022361,Cc1cc(C(=O)N2CCC3(CC2)CC3C(=O)O)c(C)[nH]1,train,5,0,1,105842
pos,POS-C022362,Cc1cc(C(=O)N2CCC3(CNC(=O)C3)C2)ns1,train,5,0,1,27671
pos,POS-C022363,Cc1cc(C(=O)N2CCCC(C(=O)NC3CC3)C2)c2[nH]ncc2c1,train,8,0,1,225360
pos,POS-C022364,Cc1cc(C(=O)N2CCCC(C(=O)O)C2)ccc1F,train,8,0,1,66215
pos,POS-C022365,Cc1cc(C(=O)N2CCCC(COc3ccncc3)C2)n(C)n1,train,5,0,1,188087
pos,POS-C022366,Cc1cc(C(=O)N2CCCC(c3nc(-c4cccc(F)c4)no3)C2)c2[nH]ncc2c1,train,5,0,1,489327
pos,POS-C022368,Cc1cc(C(=O)N2CCCC(n3ccnc3)C2)c2c(C(C)C)noc2n1,train,8,0,1,535214
pos,POS-C022369,Cc1cc(C(=O)N2CCCC2Cc2ccccc2)n(C)n1,train,8,0,1,182784
pos,POS-C022370,Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(Cc3nc(-c4cccs4)oc3C)c(=O)n(C)c2n1,train,8,0,1,366762
pos,POS-C022371,Cc1cc(C(=O)N2CCCCC2C(=O)O)n(C)n1,train,8,0,1,30419
pos,POS-C022372,Cc1cc(C(=O)N2CCCC[C@@H]2C(=O)O)n(C)n1,train,8,0,1,30427
pos,POS-C022373,Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=O)N(C)C,train,8,0,1,395319
pos,POS-C022374,Cc1cc(C(=O)N2CCCN(CC(=O)O)CC2)ccc1F,train,8,0,1,102442
pos,POS-C022376,Cc1cc(C(=O)N2CCCc3cnc(N4CCOCC4)nc32)no1,train,5,0,1,140308
pos,POS-C022377,Cc1cc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)nc(C2CC2)n1,train,5,0,1,231841
pos,POS-C022380,Cc1cc(C(=O)N2CCN(C)C(Cc3ccccc3)C2)n[nH]1,train,8,0,1,187522
pos,POS-C022381,Cc1cc(C(=O)N2CCN(C)CC2)nn1CC(=O)NCC(C)C,train,10,0,1,154714
pos,POS-C022382,Cc1cc(C(=O)N2CCN(C3CCOCC3)CC2)ccc1O,train,8,0,1,192490
pos,POS-C022384,Cc1cc(C(=O)N2CCN(Cc3cccnc3)CC2)nc(C2CC2)n1,train,9,0,1,262893
pos,POS-C022385,Cc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)C(=O)NCC4)CC2)c(C)o1,train,8,0,1,290026
pos,POS-C022386,Cc1cc(C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)ncc1F,train,8,0,1,529492
pos,POS-C022387,Cc1cc(C(=O)N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)ncc1F,train,8,0,1,130179
pos,POS-C022389,Cc1cc(C(=O)N2CCN(c3nc4ccc(F)cc4s3)CC2)no1,train,8,0,1,123700
pos,POS-C022390,Cc1cc(C(=O)N2CCN(c3ncccc3C(N)=O)CC2)n(C)n1,train,8,0,1,144345
pos,POS-C022392,Cc1cc(C(=O)N2CCN(c3nccn3C)CC2)c(C)o1,train,8,0,1,459735
pos,POS-C022393,Cc1cc(C(=O)N2CCN(c3ncnc4ccsc34)CC2)c(C)o1,train,8,0,1,172301
pos,POS-C022394,Cc1cc(C(=O)N2CCOC3(CCOCC3)CC2)ccc1-n1cccn1,train,8,0,1,484330
pos,POS-C022396,Cc1cc(C(=O)N2CCOCC2)nn1CC(=O)NC1CCCCC1,train,8,0,1,196003
pos,POS-C022397,Cc1cc(C(=O)N2CCOCC23CCOC3)nc2ccccc12,train,8,0,1,217334
pos,POS-C022398,Cc1cc(C(=O)N2CCO[C@@H](c3ccc(Cl)cc3)C2)n[nH]1,train,5,0,1,92035
pos,POS-C022400,Cc1cc(C(=O)N2CCSC(c3ccco3)CC2)c(C)o1,train,5,0,1,140779
pos,POS-C022401,Cc1cc(C(=O)N2CC[C@@]3(CO)CCC[C@@H]23)c(Br)s1,train,5,0,1,70672
pos,POS-C022402,Cc1cc(C(=O)N2CC[S+]([O-])CC2)cc(C)c1OCC(=O)O,train,5,0,1,105017
pos,POS-C022403,Cc1cc(C(=O)N2CCc3[nH]cnc3C2c2cccnc2)oc1C,train,8,0,1,472851
pos,POS-C022406,Cc1cc(C(=O)N2C[C@H](c3cn(C)cn3)[C@@H](N)C2)nc2ccccc12,train,8,0,1,256877
pos,POS-C022407,Cc1cc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cc(=O)[nH]1,train,5,0,1,167632
pos,POS-C022408,Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCC[C@H]1C(=S)N(C)C,train,5,0,1,399653
pos,POS-C022411,Cc1cc(C(=O)NC(C)(C)C)cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)n1,train,6,0,1,410365
pos,POS-C022412,Cc1cc(C(=O)NC(C)(Cn2cccn2)C(N)=O)ccc1Cl,train,5,0,1,95349
pos,POS-C022413,Cc1cc(C(=O)NC(C)C)ccc1NC(=O)c1nnn(-c2cccc3c2CCN(C)C3)c1C,train,8,0,1,380196
pos,POS-C022414,Cc1cc(C(=O)NC(C)C2(S(C)(=O)=O)CC2)n2nc(C)cc2n1,train,8,0,1,106718
pos,POS-C022416,Cc1cc(C(=O)NC(C)c2ccccc2)n(-c2ccccc2)n1,train,8,0,1,479263
pos,POS-C022417,Cc1cc(C(=O)NC(CCO)C2CCCCC2)c(C)n1CC(F)(F)F,train,8,0,1,235685
pos,POS-C022419,Cc1cc(C(=O)NC2(C(=O)O)CCSC2)c(C)o1,train,8,0,1,28612
pos,POS-C022422,Cc1cc(C(=O)NC2(c3cccs3)CCOCC2)c(C)o1,train,5,0,1,140759
pos,POS-C022423,Cc1cc(C(=O)NC2(c3nccs3)CCCC2)c2cnn(C(C)C)c2n1,train,8,0,1,263090
pos,POS-C022424,Cc1cc(C(=O)NC2C3CCOC3C23CCC3)nc2[nH]c(=O)[nH]c(=O)c12,train,8,0,1,219308
pos,POS-C022426,Cc1cc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c2c(C)[nH]nc2n1,train,8,0,1,492913
pos,POS-C022427,Cc1cc(C(=O)NC2CCC(=O)NC2=O)nn1C1CCCCC1,train,8,0,1,149362
pos,POS-C022428,Cc1cc(C(=O)NC2CCC(C(=O)O)CC2)n[nH]1,train,5,0,1,30356
pos,POS-C022430,Cc1cc(C(=O)NC2CCCC2)nc2cc(-c3cccs3)nn12,train,5,0,1,172956
pos,POS-C022432,Cc1cc(C(=O)NC2CCCOCC2)cc(S(N)(=O)=O)c1C,train,5,0,1,110633
pos,POS-C022433,Cc1cc(C(=O)NC2CN(c3cc(C(F)(F)F)ccn3)C2)c(C)o1,train,8,0,1,126156
pos,POS-C022435,Cc1cc(C(=O)NC2COc3ccccc3C2)n(C)n1,train,8,0,1,96273
pos,POS-C022436,Cc1cc(C(=O)NCC(=O)O)nc2ccccc12,train,8,0,1,507133
pos,POS-C022437,Cc1cc(C(=O)NCC(C)(O)C(=O)O)c2c(C)noc2n1,train,5,0,1,43727
pos,POS-C022438,Cc1cc(C(=O)NCC(C)C)ccc1NC(=O)c1ccc2[nH]ncc2n1,train,8,0,1,257204
pos,POS-C022439,Cc1cc(C(=O)NCC(Cc2ccccc2)C(=O)O)ncn1,train,5,0,1,130991
pos,POS-C022440,Cc1cc(C(=O)NCC(O)CN2CCCC2=O)oc1Br,train,5,0,1,46356
pos,POS-C022441,Cc1cc(C(=O)NCC(O)c2ccc(-c3ccsc3)cc2)c(C)o1,train,5,0,1,250762
pos,POS-C022442,Cc1cc(C(=O)NCC(O)c2ccnn2C)ccc1N1CCOCC1,train,5,0,1,231687
pos,POS-C022446,Cc1cc(C(=O)NCC2(O)CSCCSC2)c(C)o1,train,5,0,1,452751
pos,POS-C022447,Cc1cc(C(=O)NCC2CC2)c2ccc(F)cc2n1,train,8,0,1,456972
pos,POS-C022450,Cc1cc(C(=O)NCC2CCN(Cc3cccs3)CC2)n(C)n1,train,8,0,1,193422
pos,POS-C022451,Cc1cc(C(=O)NCC2CCN(c3ccccn3)CC2)no1,train,8,0,1,519605
pos,POS-C022452,Cc1cc(C(=O)NCC2CN(C)CCO2)ccc1F,train,8,0,1,73244
pos,POS-C022454,Cc1cc(C(=O)NCCCCC(N)=O)ccc1O,train,5,0,1,48827
pos,POS-C022455,Cc1cc(C(=O)NCCCSC2CCCCC2)n(-c2ccccc2)n1,train,5,0,1,298055
pos,POS-C022456,Cc1cc(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)no1,train,13,0,1,32741
pos,POS-C022457,Cc1cc(C(=O)NCCN2c3ccccc3N(C)S2(=O)=O)c(C)o1,train,8,0,1,139395
pos,POS-C022458,Cc1cc(C(=O)NCCOc2ccccc2-c2ccccc2)n[nH]1,train,8,0,1,249038
pos,POS-C022459,Cc1cc(C(=O)NCCc2c[nH]c3ccccc23)c2c(=O)n(C)c(=O)n(C)c2n1,train,8,0,1,311692
pos,POS-C022461,Cc1cc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)no1,train,5,0,1,43714
pos,POS-C022462,Cc1cc(C(=O)NCCc2ccn(-c3ccccc3)n2)n(C)n1,train,8,0,1,176796
pos,POS-C022464,Cc1cc(C(=O)NCCc2nnc(-c3ccccc3)n2C)n(C)n1,train,8,0,1,525117
pos,POS-C022465,Cc1cc(C(=O)NCCn2ccc(-c3cccs3)n2)c(C)o1,train,5,0,1,517502
pos,POS-C022466,Cc1cc(C(=O)NCCn2nc(-c3ccc(F)cc3)ccc2=O)nc(C2CC2)n1,train,8,0,1,308316
pos,POS-C022467,Cc1cc(C(=O)NCCn2nc(-c3cccs3)cc2C2CC2)no1,train,8,0,1,172390
pos,POS-C022468,Cc1cc(C(=O)NCCn2nc(C(F)(F)F)ccc2=O)c(C)o1,train,8,0,1,61006
pos,POS-C022469,Cc1cc(C(=O)NCc2cc(-c3ccc(F)cc3)on2)c(C)o1,train,8,0,1,161933
pos,POS-C022470,Cc1cc(C(=O)NCc2cc(-c3ccc(F)cc3F)on2)no1,train,8,0,1,82493
pos,POS-C022471,Cc1cc(C(=O)NCc2cc(-c3ccncc3)nn2C)c(C)o1,train,6,0,1,172285
pos,POS-C022472,Cc1cc(C(=O)NCc2cc(C3CC3)n(C3CCCC3)n2)no1,train,7,0,1,188061
pos,POS-C022473,Cc1cc(C(=O)NCc2ccc(-n3ccnc3)nc2)sc1C,train,5,0,1,128562
pos,POS-C022474,Cc1cc(C(=O)NCc2ccc(Cl)cc2)n(-c2ccccc2)n1,train,8,0,1,203130
pos,POS-C022475,Cc1cc(C(=O)NCc2cccc(N3CCOCC3)n2)cnn1,train,8,0,1,139948
pos,POS-C022477,Cc1cc(C(=O)NCc2cccnc2-c2ccsc2)n(C)n1,train,8,0,1,128784
pos,POS-C022479,Cc1cc(C(=O)NCc2nc(C)c(C(=O)O)s2)n[nH]1,train,5,0,1,13689
pos,POS-C022481,Cc1cc(C(=O)NCc2nncn2C(C)C)n(C)n1,train,8,0,1,31776
pos,POS-C022483,Cc1cc(C(=O)NNC(=S)NC(C)c2ccccc2)cs1,train,5,0,1,97160
pos,POS-C022484,Cc1cc(C(=O)NNCc2ccccc2)no1,train,13,0,1,25479
pos,POS-C022485,Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O,train,5,0,1,462275
pos,POS-C022486,Cc1cc(C(=O)N[C@@H](C)C(=O)O)c(Cl)cc1F,train,5,0,1,11208
pos,POS-C022487,Cc1cc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)sc1CC[C@@H]1CNc2[nH]c(N)nc(=O)c2C1,train,4,0,1,295707
pos,POS-C022488,Cc1cc(C(=O)N[C@H](C)c2ccc(C(F)(F)F)nc2)n[nH]1,train,8,0,1,39926
pos,POS-C022489,Cc1cc(C(=O)N[C@H]2CCO[C@@H]2c2ccnn2CC2CC2)c(Cl)cc1F,train,8,0,1,254796
pos,POS-C022490,Cc1cc(C(=O)Nc2cc(C(C)(C)C)no2)nc(C2CC2)n1,train,8,0,1,519527
pos,POS-C022492,Cc1cc(C(=O)Nc2cc(C3CCOCC3)[nH]n2)cc(C)c1F,train,8,0,1,179260
pos,POS-C022493,Cc1cc(C(=O)Nc2cc(Nc3ccc4c(/C=C/c5ccccn5)n[nH]c4c3)ccc2F)n(C)n1,train,6,0,1,495541
pos,POS-C022495,Cc1cc(C(=O)Nc2ccc(C(=O)N3CCC(C(=O)O)CC3)cc2)nn1C,train,8,0,1,260394
pos,POS-C022497,Cc1cc(C(=O)Nc2ccc(F)cc2Cl)nc(C2CC2)n1,train,5,0,1,85138
pos,POS-C022498,Cc1cc(C(=O)Nc2ccc(N3CCCS3(=O)=O)cc2)c(C)o1,train,8,0,1,135222
pos,POS-C022500,Cc1cc(C(=O)Nc2ccc(OCC(=O)O)c(Cl)c2)c(C)[nH]1,train,5,0,1,456837
pos,POS-C022501,Cc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1F,train,5,0,1,213158
pos,POS-C022503,Cc1cc(C(=O)Nc2ccc3c(c2)OCCO3)nc(C2CC2)n1,train,8,0,1,167770
pos,POS-C022504,Cc1cc(C(=O)Nc2ccc3sc(C)nc3c2)nc(C2CC2)n1,train,5,0,1,165464
pos,POS-C022505,Cc1cc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)nc(C2CC2)n1,train,16,0,1,528751
pos,POS-C022506,Cc1cc(C(=O)Nc2cccc(-c3nc4ccccc4o3)c2)n(C)n1,train,8,0,1,242049
pos,POS-C022507,Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1,train,8,0,1,532453
pos,POS-C022508,Cc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)nc(C2CC2)n1,train,5,0,1,515699
pos,POS-C022509,Cc1cc(C(=O)Nc2cccc(OCC(=O)O)c2)n(C)n1,train,5,0,1,64249
pos,POS-C022511,Cc1cc(C(=O)Nc2ccccc2OC(F)(F)F)nc(C2CC2)n1,train,8,0,1,120455
pos,POS-C022513,Cc1cc(C(=O)Nc2cnn(CC(=O)O)c2)sc1C,train,5,0,1,25577
pos,POS-C022514,Cc1cc(C(=O)Nc2nc(-c3cccnc3)cs2)nc(C2CC2)n1,train,5,0,1,162841
pos,POS-C022515,Cc1cc(C(=O)Nc2nc(-c3cccnc3)cs2)ncc1F,train,5,0,1,82699
pos,POS-C022516,Cc1cc(C(=O)Nc2nc(C)c(C(=O)N(C)C)s2)nc(C2CC2)n1,train,8,0,1,140223
pos,POS-C022517,Cc1cc(C(=O)Nc2nc(N(C)C)n[nH]2)nn1C(C)(C)C,train,8,0,1,52410
pos,POS-C022518,Cc1cc(C(=O)Nc2nc3c(C)ccc(C)c3s2)n(C(C)C)n1,train,8,0,1,181386
pos,POS-C022519,Cc1cc(C(=O)Nc2nc3c(C)cccc3s2)nc(C2CC2)n1,train,5,0,1,165575
pos,POS-C022520,Cc1cc(C(=O)Nc2nc3c(Cl)c(Cl)ccc3s2)nn1C,train,5,0,1,35811
pos,POS-C022521,Cc1cc(C(=O)Nc2nc3c(s2)CCCC3)nc(C2CC2)n1,train,8,0,1,518198
pos,POS-C022523,Cc1cc(C(=O)Nc2nc3c(s2)CNCC3)no1,train,5,0,1,13669
pos,POS-C022524,Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2[C@@H]2CCCCN(C(=O)/C=C/CN(C)C)C2)ccn1,train,5,0,1,387795
pos,POS-C022525,Cc1cc(C(=O)Nc2nn(C)c3c2CC(C)C(=O)N3)c(C)o1,train,13,0,1,100641
pos,POS-C022526,Cc1cc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)C)C3)no1,train,8,0,1,144066
pos,POS-C022527,Cc1cc(C(=O)O)[nH]c(=O)c1,train,8,0,1,433420
pos,POS-C022528,Cc1cc(C(=O)O)c(C)n1-c1ccccn1,train,8,0,1,24172
pos,POS-C022529,Cc1cc(C(=O)O)c(C)n1-c1cccnc1,train,8,0,1,24253
pos,POS-C022531,Cc1cc(C(=O)O)c(C)n1-c1cnn(C)c1,train,8,0,1,14387
pos,POS-C022532,Cc1cc(C(=O)O)c(C)n1-c1ncccn1,train,5,0,1,11689
pos,POS-C022533,Cc1cc(C(=O)O)c(C)n1-c1nccs1,train,5,0,1,486
pos,POS-C022535,Cc1cc(C(=O)O)c(C)n1C1CC1,train,5,0,1,3735
pos,POS-C022536,Cc1cc(C(=O)O)c(C)n1C1CCCOC1,train,8,0,1,30921
pos,POS-C022537,Cc1cc(C(=O)O)c(C)n1C1CCOCC1,train,8,0,1,30908
pos,POS-C022538,Cc1cc(C(=O)O)c(C)n1C1CN2CCC1CC2,train,8,0,1,455171
pos,POS-C022539,Cc1cc(C(=O)O)c(C)n1CC1CC1,train,8,0,1,16825
pos,POS-C022540,Cc1cc(C(=O)O)c(C)n1Cc1ccccn1,train,8,0,1,42044
pos,POS-C022541,Cc1cc(C(=O)O)c(C)n1Cc1ccco1,train,8,0,1,25909
pos,POS-C022542,Cc1cc(C(=O)O)c(C)n1Cc1cccs1,train,8,0,1,25742
pos,POS-C022543,Cc1cc(C(=O)O)c(C)n1Cc1ccncc1,train,8,0,1,42004
pos,POS-C022544,Cc1cc(C(=O)O)c(C)nn1,train,8,0,1,433778
pos,POS-C022547,Cc1cc(C(=O)O)c2c(C)nn(C(C)(C)C)c2n1,train,8,0,1,46851
pos,POS-C022548,Cc1cc(C(=O)O)c2c(C)nn(C)c2n1,train,7,0,1,1515
pos,POS-C022549,Cc1cc(C(=O)O)c2ccc(F)cc2n1,train,7,0,1,20044
pos,POS-C022550,Cc1cc(C(=O)O)c2ccccc2n1,train,6,0,1,448809
pos,POS-C022551,Cc1cc(C(=O)O)c2cnn(C(C)C)c2n1,train,8,0,1,14405
pos,POS-C022553,Cc1cc(C(=O)O)c2cnn(C3CCCC3)c2n1,train,8,0,1,43394
pos,POS-C022554,Cc1cc(C(=O)O)cc(=O)[nH]1,train,8,0,1,433488
pos,POS-C022555,Cc1cc(C(=O)O)cc(S(=O)(=O)N(C)CC2CCCOC2)c1C,train,5,0,1,152160
pos,POS-C022556,Cc1cc(C(=O)O)ccc1-c1ccc(/C=N/NC(=S)NCc2ccccc2)o1,train,5,0,1,307295
pos,POS-C022557,Cc1cc(C(=O)O)ccc1-n1cccn1,train,8,0,1,503688
pos,POS-C022558,Cc1cc(C(=O)O)ccc1-n1cncn1,train,8,0,1,9412
pos,POS-C022560,Cc1cc(C(=O)O)ccc1NS(=O)(=O)c1ccc2ncccc2c1,train,5,0,1,465903
pos,POS-C022561,Cc1cc(C(=O)O)ccc1S(=O)(=O)NC(C)c1c(C)noc1C,train,5,0,1,99777
pos,POS-C022562,Cc1cc(C(=O)O)ccc1S(=O)(=O)NCCN1CCCOCC1,train,5,0,1,514783
pos,POS-C022563,Cc1cc(C(=O)O)n(C)n1,train,8,0,1,430474
pos,POS-C022564,Cc1cc(C(=O)O)n2nc(C)cc2n1,train,8,0,1,446277
pos,POS-C022565,Cc1cc(C(=O)O)n[nH]1,train,5,0,1,557231
pos,POS-C022566,Cc1cc(C(=O)O)nc(=O)[nH]1,train,5,0,1,429861
pos,POS-C022567,Cc1cc(C(=O)O)nc(N2CCCC(C(=O)c3ccccn3)C2)n1,train,5,0,1,172616
pos,POS-C022568,Cc1cc(C(=O)O)nc2c(C(C)C)cnn12,train,8,0,1,14429
pos,POS-C022570,Cc1cc(C(=O)O)ncc1C(F)F,train,8,0,1,558829
pos,POS-C022571,Cc1cc(C(=O)O)nn1-c1c(F)cccc1F,train,6,0,1,19897
pos,POS-C022572,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1,train,6,0,1,505012
pos,POS-C022573,Cc1cc(C(=O)O)nn1-c1ccc(F)cc1F,train,6,0,1,19912
pos,POS-C022574,Cc1cc(C(=O)O)nn1-c1cccc(C#N)c1,train,6,0,1,35324
pos,POS-C022577,Cc1cc(C(=O)O)nn1-c1ccccn1,train,8,0,1,9441
pos,POS-C022578,Cc1cc(C(=O)O)nn1C(C)C,train,8,0,1,558551
pos,POS-C022579,Cc1cc(C(=O)O)nn1C(C)C1CC1,train,8,0,1,502937
pos,POS-C022580,Cc1cc(C(=O)O)nn1C1CCCCC1,train,9,0,1,448298
pos,POS-C022583,Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,train,12,0,1,152372
pos,POS-C022584,Cc1cc(C(C)(C)C)cc(C)c1CSc1ncnc2nc[nH]c12,train,5,0,1,475737
pos,POS-C022588,Cc1cc(C(C)Nc2ccc(-c3cn4c(n3)CCCC4)cc2)nn1C,train,8,0,1,295311
pos,POS-C022590,Cc1cc(C(C)O)c2nc(N3CCOCC3)cc(=O)n2c1,train,6,0,1,103225
pos,POS-C022592,Cc1cc(C(F)(F)F)ccc1S(=O)(=O)NC1CCN(CC(=O)O)CC1,train,8,0,1,458994
pos,POS-C022593,Cc1cc(C(F)(F)F)n2nc(C(=O)O)cc2n1,train,5,0,1,444080
pos,POS-C022594,Cc1cc(C(F)(F)F)n2ncc(C(=O)O)c2n1,train,5,0,1,444090
pos,POS-C022595,Cc1cc(C(F)(F)F)nc(C(=O)NCC2(C(=O)O)CC2)n1,train,5,0,1,23598
pos,POS-C022596,Cc1cc(C(F)(F)F)nc(CCNC(=O)CCc2ccccc2)n1,train,8,0,1,170754
pos,POS-C022597,Cc1cc(C(F)(F)F)nc(CCNC(=O)c2ccsc2)n1,train,8,0,1,38093
pos,POS-C022599,Cc1cc(C(F)(F)F)nc(N2CCCC23CCOCC3)n1,train,8,0,1,71033
pos,POS-C022600,Cc1cc(C(F)(F)F)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1,train,5,0,1,108010
pos,POS-C022601,Cc1cc(C(F)(F)F)nc(N2CCN(Cc3cocn3)CC2)n1,train,8,0,1,509966
pos,POS-C022602,Cc1cc(C(F)(F)F)nc(N2CCN(c3ncncc3F)CC2)n1,train,5,0,1,61251
pos,POS-C022603,Cc1cc(C(F)(F)F)nc(SCCN2CCCCC2)c1C#N,train,9,0,1,98697
pos,POS-C022604,Cc1cc(C(F)(F)F)nc(SCc2nc3ccccc3[nH]2)n1,train,8,0,1,56454
pos,POS-C022605,Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccc(F)cc3F)c(N)c12,train,5,0,1,465435
pos,POS-C022608,Cc1cc(C(F)(F)F)nn1CC(=O)Nc1ccc2c(c1)OCO2,train,5,0,1,57668
pos,POS-C022609,Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2,train,5,0,1,288938
pos,POS-C022612,Cc1cc(C(F)(F)F)nn1CCC(=O)Nc1nccs1,train,13,0,1,11487
pos,POS-C022613,Cc1cc(C(F)(F)F)nn1CCC(=O)O,train,8,0,1,438777
pos,POS-C022614,Cc1cc(C(F)F)c2c(C)nn(CC(=O)O)c2n1,train,8,0,1,11284
pos,POS-C022615,Cc1cc(C(F)F)n(CC(=O)O)n1,train,8,0,1,433674
pos,POS-C022616,Cc1cc(C(F)F)n2ncc(C(=O)N3CCc4ccccc4C3)c2n1,train,8,0,1,203450
pos,POS-C022617,Cc1cc(C(F)F)n2ncc(C(=O)O)c2n1,train,5,0,1,444533
pos,POS-C022618,Cc1cc(C(F)F)nc2sc(C(=O)Nc3ccc4c(c3)OCO4)c(N)c12,train,5,0,1,157672
pos,POS-C022619,Cc1cc(C(F)F)nn1C(C)C(=O)O,train,8,0,1,501463
pos,POS-C022620,Cc1cc(C(F)F)nn1CC(=O)N1c2ccccc2CC1C,train,8,0,1,130006
pos,POS-C022621,Cc1cc(C(F)F)nn1CC(=O)NC(C)C1CC2CCC1C2,train,8,0,1,150206
pos,POS-C022622,Cc1cc(C(F)F)nn1CC(=O)Nc1cccc2ccccc12,train,5,0,1,161586
pos,POS-C022623,Cc1cc(C(F)F)nn1CC(=O)Nc1ncc(Br)s1,train,5,0,1,8746
pos,POS-C022625,Cc1cc(C(N)=O)c(NC(=S)NC(=O)c2ccccc2)s1,train,5,0,1,59567
pos,POS-C022626,Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1,train,8,0,1,548758
pos,POS-C022627,Cc1cc(C(O)CCNc2ncnc3c2ncn3C)c(C)o1,train,5,0,1,103987
pos,POS-C022628,Cc1cc(C)c(-c2c(O)[nH]c3c(c2=O)C(=O)CC(C)(C)C3)c(C)c1,train,6,0,1,291144
pos,POS-C022629,Cc1cc(C)c(-c2c(O)c3c(n(C)c2=O)CC(C)(C)CC3=O)c(C)c1,train,8,0,2,320958
pos,POS-C022630,Cc1cc(C)c(-c2c(O)c3cccc4c3n(c2=O)CCC4)c(C)c1,train,7,0,1,542027
pos,POS-C022633,Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,train,8,0,1,478463
pos,POS-C022635,Cc1cc(C)c(-c2nnc(NC(=O)C(C)(C)C)s2)c(C)c1,train,16,0,1,146108
pos,POS-C022637,Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2nccs2)c(C)c1,train,8,0,1,94647
pos,POS-C022639,Cc1cc(C)c(/C=N/NC(=O)c2ccc(Br)o2)c(C)c1,train,8,0,1,512861
pos,POS-C022641,Cc1cc(C)c(/C=N/NC(=O)c2csc3ccccc23)c(C)c1,train,8,0,1,478519
pos,POS-C022643,Cc1cc(C)c(C#N)c(N2CC(n3c(C4CC4)nc4ccccc43)C2)n1,train,8,0,1,311564
pos,POS-C022645,Cc1cc(C)c(C#N)c(N2CCC(NS(=O)(=O)C3CC3)CC2)n1,train,5,0,1,149268
pos,POS-C022647,Cc1cc(C)c(C#N)c(SCC(=O)Nc2nccs2)n1,train,5,0,1,38894
pos,POS-C022649,Cc1cc(C)c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)n1,train,8,0,1,164270
pos,POS-C022651,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccco3)o2)c(C)c1,train,8,0,1,466580
pos,POS-C022655,Cc1cc(C)c(C(=O)N2CC3CC2C3c2ocnc2C(N)=O)s1,train,8,0,1,131021
pos,POS-C022656,Cc1cc(C)c(C(=O)N2CCC(C)(C(=O)O)C2)o1,train,8,0,1,47823
pos,POS-C022657,Cc1cc(C)c(C(=O)N2CCC(CC(=O)NC(c3cccs3)C(C)C)CC2)[nH]1,train,5,0,1,345716
pos,POS-C022658,Cc1cc(C)c(C(=O)N2CCC(CC(=O)NCc3ccc4c(c3)OCO4)CC2)[nH]1,train,8,0,1,342227
pos,POS-C022659,Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,train,1,0,1,534347
pos,POS-C022660,Cc1cc(C)c(C(=O)N2CCCCC2C(=O)O)o1,train,8,0,1,47841
pos,POS-C022662,Cc1cc(C)c(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c(C)c1,train,8,0,1,213263
pos,POS-C022663,Cc1cc(C)c(C(=O)NCC2(N3CCCCC3)CCN(C)CC2)o1,train,8,0,1,272602
pos,POS-C022665,Cc1cc(C)c(C(=O)NCCc2c[nH]c3ccc(F)cc23)c(=O)[nH]1,train,5,0,1,209551
pos,POS-C022666,Cc1cc(C)c(C(=O)NCCc2nc(-c3ccccc3)no2)c(=O)[nH]1,train,5,0,1,529404
pos,POS-C022667,Cc1cc(C)c(C(=O)NCCc2nc3ccccc3n2C)c(=O)[nH]1,train,8,0,1,218794
pos,POS-C022668,Cc1cc(C)c(C(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)c(=O)[nH]1,train,5,0,1,211735
pos,POS-C022669,Cc1cc(C)c(C(=O)NC[C@H]2CC[C@@H](c3n[nH]c(C)n3)O2)[nH]1,train,8,0,1,109055
pos,POS-C022671,Cc1cc(C)c(C(=O)Nc2ccc3c(c2)NC(=O)CO3)c(=O)[nH]1,train,8,0,1,124402
pos,POS-C022673,Cc1cc(C)c(C)c(OCC(O)CN2CCCCC2C)c1,train,16,0,1,237542
pos,POS-C022676,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1C,train,8,0,1,535827
pos,POS-C022677,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3nc[nH]c3C2)c1C,train,8,0,1,520041
pos,POS-C022678,Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,train,13,0,1,525487
pos,POS-C022679,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1C,train,5,0,1,317868
pos,POS-C022681,Cc1cc(C)c(C)c(S(=O)(=O)NC2CN(c3cnccn3)C2)c1C,train,8,0,1,188308
pos,POS-C022682,Cc1cc(C)c(C)c(S(=O)(=O)NCC2CCN(Cc3ccco3)CC2)c1C,train,8,0,1,543920
pos,POS-C022683,Cc1cc(C)c(C)c(S(=O)(=O)NCCCN2CCOCC2)c1C,train,7,0,1,197030
pos,POS-C022686,Cc1cc(C)c(C)c(S(=O)(=O)NCCc2ccsc2)c1C,train,5,0,1,147090
pos,POS-C022687,Cc1cc(C)c(C)c(S(=O)(=O)NCc2ccccn2)c1C,train,8,0,1,142384
pos,POS-C022688,Cc1cc(C)c(C)c(S(=O)(=O)NCc2cccs2)c1C,train,5,0,1,104531
pos,POS-C022689,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccn3)cc2)c1C,train,5,0,1,354933
pos,POS-C022690,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(Cl)cn2)c1C,train,8,0,1,95125
pos,POS-C022693,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnc3ccccc3c2)c1C,train,8,0,1,534064
pos,POS-C022695,Cc1cc(C)c(C2=NOC3C4CCC(C4)C23)c(C)c1,train,24,0,1,185168
pos,POS-C022696,Cc1cc(C)c(CC(N)C(=O)O)c(C)c1,train,8,0,1,30739
pos,POS-C022697,Cc1cc(C)c(CN2CCc3c(Cl)cc(-c4c(C)noc4C)c(Cl)c3C2=O)c(=O)[nH]1,train,5,0,1,332227
pos,POS-C022700,Cc1cc(C)c(CNC(=O)c2c(C)cn(Cc3ccc(C(F)(F)F)cc3)c2C)c(=O)[nH]1,train,8,0,1,353266
pos,POS-C022701,Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2cnn3C2CCCC2)c(=O)[nH]1,train,5,0,1,410740
pos,POS-C022704,Cc1cc(C)c(CNC(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c(=O)[nH]1,train,8,0,1,188448
pos,POS-C022705,Cc1cc(C)c(CNc2nc(C(C)(C)C)ns2)c(=O)[nH]1,train,8,0,1,76030
pos,POS-C022707,Cc1cc(C)c(N2CC(C(=O)NCc3ccnc(-n4ccnc4)c3)CC2=O)c(C)c1,train,7,0,1,355123
pos,POS-C022708,Cc1cc(C)c(N2CC(C(=O)O)CC2=O)c(C)c1,train,8,0,1,70139
pos,POS-C022710,Cc1cc(C)c(N2CCN(S(=O)(=O)N(C)C)CC2)c(C)c1,train,16,0,1,114324
pos,POS-C022711,Cc1cc(C)c(NC(=O)C2(c3cccs3)CCOCC2)c(C)c1,train,8,0,1,263295
pos,POS-C022715,Cc1cc(C)c(NC(=O)CC2SC(Nc3ccc(C)c(C)c3)=NC2=O)c(C)c1,train,8,0,1,339393
pos,POS-C022716,Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br,train,13,0,1,101812
pos,POS-C022717,Cc1cc(C)c(NC(=O)CN2C(=O)CSC(C)C2=O)c(C)c1,train,8,0,1,142666
pos,POS-C022720,Cc1cc(C)c(NC(=O)CN2CCNCC2)c(C)c1,train,5,0,1,112160
pos,POS-C022721,Cc1cc(C)c(NC(=O)COc2cccc3cccnc23)c(C)c1,train,8,0,1,282456
pos,POS-C022722,Cc1cc(C)c(NC(=O)CSCc2ccccc2C)c(C)c1,train,8,0,1,263576
pos,POS-C022723,Cc1cc(C)c(NC(=O)CSCc2nc3ccccc3[nH]2)c(C)c1,train,8,0,1,256729
pos,POS-C022724,Cc1cc(C)c(NC(=O)CSc2cn(C)c3ccccc23)c(C)c1,train,6,0,1,287381
pos,POS-C022725,Cc1cc(C)c(NC(=O)CSc2nc(=O)n(Cc3ccncc3)c3c2CCCC3)c(C)c1,train,8,0,1,378899
pos,POS-C022726,Cc1cc(C)c(NC(=O)CSc2nccc3ccccc23)c(C)c1,train,5,0,1,282755
pos,POS-C022727,Cc1cc(C)c(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)c(C)c1,train,8,0,1,339590
pos,POS-C022728,Cc1cc(C)c(NC(=O)Cc2cccc3ccccc23)c(C)c1,train,5,0,1,541943
pos,POS-C022729,Cc1cc(C)c(NC(=O)Cn2ccc(-c3ccccc3)n2)c(C)c1,train,8,0,1,539003
pos,POS-C022730,Cc1cc(C)c(NC(=O)N(Cc2ccc3c(c2)Cc2ccccc2-3)C2CCCCCC2)c(C)c1,train,8,0,1,409075
pos,POS-C022731,Cc1cc(C)c(NC(=O)N2CCCC2c2cc(C)no2)c(C)c1,train,8,0,1,227445
pos,POS-C022732,Cc1cc(C)c(NC(=O)[C@H]2C[C@@H]2c2ccccc2C)c(C)n1,train,8,0,1,258726
pos,POS-C022733,Cc1cc(C)c(NC(=O)c2cc3ccccc3c(=O)o2)c(C)c1,train,5,0,1,244278
pos,POS-C022735,Cc1cc(C)c(NC(=O)c2ccc(-n3cccn3)nc2)c(C)c1,train,10,0,2,211366
pos,POS-C022738,Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1,train,4,0,1,280525
pos,POS-C022739,Cc1cc(C)c(O)c(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c1,train,5,0,1,164822
pos,POS-C022740,Cc1cc(C)c(OCC(=O)NCc2ccc(-c3nn4c(C)nnc4s3)cc2)c(Cl)c1,train,8,0,1,307865
pos,POS-C022742,Cc1cc(C)c(OCC(=O)Nc2cccc(C)n2)c(Cl)c1,train,8,0,1,129534
pos,POS-C022743,Cc1cc(C)c(OCC(O)CN2CCN(CC(O)COc3c(C)cc(C)cc3C)CC2)c(C)c1,train,8,0,1,401105
pos,POS-C022744,Cc1cc(C)c(S(=O)(=O)N(C)C2CCOC2)c(C)c1CC(=O)O,train,5,0,1,152165
pos,POS-C022746,Cc1cc(C)c(S(=O)(=O)N(C)CCc2nccs2)c(C)c1,train,8,0,1,105722
pos,POS-C022747,Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCc3ccc(C)nc3)CC2)c(C)c1,train,5,0,1,344336
pos,POS-C022748,Cc1cc(C)c(S(=O)(=O)N2CCC=C(c3cnn(C)c3)C2)s1,train,5,0,1,514191
pos,POS-C022749,Cc1cc(C)c(S(=O)(=O)N2CCCC(C(=O)Nc3ccccc3F)C2)c(C)c1,train,8,0,1,319635
pos,POS-C022750,Cc1cc(C)c(S(=O)(=O)N2CCN(CCC(=O)O)CC2)s1,train,8,0,1,51200
pos,POS-C022753,Cc1cc(C)c(S(=O)(=O)NCC(C)n2nc(C)nc2C)c(C)c1,train,8,0,1,521170
pos,POS-C022754,Cc1cc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCSCC2)cc1C,train,5,0,1,272336
pos,POS-C022755,Cc1cc(C)c(S(=O)(=O)NCCn2nc(-c3cccs3)ccc2=O)cc1C,train,5,0,1,256519
pos,POS-C022756,Cc1cc(C)c(S(=O)(=O)NCc2cn3ccsc3n2)c(C)c1,train,13,0,1,96483
pos,POS-C022757,Cc1cc(C)c(S(=O)(=O)Nc2c(C(F)F)n[nH]c2C)c(C)c1,train,5,0,1,68128
pos,POS-C022758,Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,train,15,0,1,526425
pos,POS-C022760,Cc1cc(C)c(S(=O)(=O)Nc2nc3c(C)cccc3s2)c(C)c1,train,8,0,1,523827
pos,POS-C022761,Cc1cc(C)c(S(=O)(=O)Nc2ncn[nH]2)c(C)c1,train,5,0,1,15986
pos,POS-C022762,Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2ccccc23)c(C)c1,train,5,0,1,355261
pos,POS-C022763,Cc1cc(C)c(S(=O)(=O)n2c(=O)n(S(=O)(=O)c3cc(C)c(C)cc3C)c3ccccc32)cc1C,train,5,0,1,377282
pos,POS-C022765,Cc1cc(C)c2[nH]c(=O)c(-c3[nH]cnc3-c3ccccc3)cc2c1,train,5,0,1,276604
pos,POS-C022766,Cc1cc(C)c2[nH]c3c(c(=O)c2c1)CN(CC(=O)Nc1ccc2c(c1)OCCO2)CC3,train,8,0,1,493888
pos,POS-C022769,Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,train,8,0,1,549288
pos,POS-C022772,Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4F)CC3=O)sc2n1,train,5,0,1,277691
pos,POS-C022773,Cc1cc(C)c2c(N)c(C(=O)Nc3cccc(O)c3)sc2n1,train,8,0,1,124216
pos,POS-C022774,Cc1cc(C)c2c(N)c(C(=O)Nc3nccs3)sc2n1,train,8,0,1,38904
pos,POS-C022775,Cc1cc(C)c2c(N)c(C(=O)O)sc2n1,train,5,0,1,481
pos,POS-C022777,Cc1cc(C)c2c(N)c(C(=O)c3cccc(Cl)c3)sc2n1,train,7,0,1,118672
pos,POS-C022778,Cc1cc(C)c2c(N3CCCC3)nc(C(=O)N(C)Cc3ccccc3)nc2n1,train,7,0,1,339921
pos,POS-C022779,Cc1cc(C)c2c(N3CCCCC3)nc(C(=O)NCc3cccnc3)nc2n1,train,6,0,1,487886
pos,POS-C022781,Cc1cc(C)c2c(OCC(=O)N3CCC3(C)C)nn(C)c2n1,train,8,0,1,148920
pos,POS-C022782,Cc1cc(C)c2c(OCC(=O)O)nn(C)c2n1,train,8,0,1,14466
pos,POS-C022783,Cc1cc(C)c2c(c1)CCCN2C(=O)c1nnc2ccccc2n1,train,8,0,1,246793
pos,POS-C022784,Cc1cc(C)c2c(c1)CN(C(=O)NCc1ncnn1C(C)(C)C)CC2,train,8,0,1,270517
pos,POS-C022785,Cc1cc(C)c2c(c1)N(C(=O)C1CCS(=O)(=O)C1)CCC2,train,5,0,1,147237
pos,POS-C022786,Cc1cc(C)c2c(c1)N(CC(=O)N1c3ccc(S(N)(=O)=O)cc3CC1C)CCC2,train,16,0,1,342098
pos,POS-C022789,Cc1cc(C)c2c(n1)oc1c(N3CCN(Cc4ccc(Cl)cc4)CC3)ncnc12,train,8,0,1,333426
pos,POS-C022791,Cc1cc(C)c2c(n1)sc1c(=O)n(-c3ccccc3)c(=O)[nH]c12,train,5,0,1,158016
pos,POS-C022792,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3ccc(F)cc3)cnc12,train,6,0,1,527290
pos,POS-C022793,Cc1cc(C)c2c(n1)sc1c(=O)n(Cc3cccnc3)c(C)nc12,train,5,0,1,204918
pos,POS-C022794,Cc1cc(C)c2c(n1)sc1c(N3CCN(C)CC3)ncnc12,train,5,0,1,140485
pos,POS-C022795,Cc1cc(C)c2c3c(oc2n1)C(=O)N(c1cccc(Cl)c1)CC(=O)N3,train,5,0,1,199844
pos,POS-C022796,Cc1cc(C)c2cc(C(=O)N3CCC(n4ncc(C(=O)O)c4C)CC3)[nH]c2c1,train,8,0,1,318393
pos,POS-C022797,Cc1cc(C)c2cc(C(=O)O)sc2n1,train,8,0,1,9731
pos,POS-C022798,Cc1cc(C)c2ccc(N3CCC(C(=O)NC(C)(C)C)C3)nc2n1,train,7,0,1,268853
pos,POS-C022800,Cc1cc(C)c2ccc(N3CCCC(COc4ccncc4)C3)nc2n1,train,8,0,1,318173
pos,POS-C022801,Cc1cc(C)c2ccc(N3CCOC(C(=O)N4CCCC4)C3)nc2n1,train,8,0,1,265330
pos,POS-C022802,Cc1cc(C)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)nc2n1,train,13,0,2,157176
pos,POS-C022804,Cc1cc(C)c2ccnc(N3C[C@H](CC(N)=O)[C@@H](O)C3)c2c1C,train,8,0,1,227458
pos,POS-C022806,Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)C3=COCCO3)sc2c1,train,8,0,1,535905
pos,POS-C022807,Cc1cc(C)c2nc(N(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)sc2c1,train,5,0,1,493727
pos,POS-C022809,Cc1cc(C)c2nc(N(CCn3cccn3)C(=O)c3ccc4c(c3)OCCO4)sc2c1,train,5,0,1,351319
pos,POS-C022810,Cc1cc(C)c2nc(NC(=O)CN3CCCCCC3)sc2c1,train,13,0,1,190694
pos,POS-C022811,Cc1cc(C)c2nc(NC(=O)c3ccc4c(c3)OCO4)sc2c1,train,5,0,1,159725
pos,POS-C022813,Cc1cc(C)c2nc(Nc3nc(=O)c4c([nH]3)CCCC4)nc(C)c2c1,train,5,0,1,256911
pos,POS-C022816,Cc1cc(C)c2oc(C(=O)N(Cc3ccc(C(C)C)cc3)C3CCS(=O)(=O)C3)cc(=O)c2c1,train,5,0,1,387026
pos,POS-C022817,Cc1cc(C)c2sc(N3CCN(C(=O)c4ccc5c(c4)OCCO5)CC3)nc2c1,train,8,0,1,336205
pos,POS-C022818,Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,train,8,0,1,463616
pos,POS-C022819,Cc1cc(C)c2sc(NC(=O)CCC3CCCC3)nc2n1,train,5,0,1,146130
pos,POS-C022821,Cc1cc(C)c2sc(NC(=O)c3ccc4ccccc4c3)nc2n1,train,8,0,1,240431
pos,POS-C022822,Cc1cc(C)cc(-c2cc(NC(=O)c3ccc(NC(N)=O)cc3)n[nH]2)c1,train,8,0,1,250186
pos,POS-C022825,Cc1cc(C)cc(-c2nnc(NC(=O)CCC3CCNC3)s2)c1,train,8,0,1,470048
pos,POS-C022827,Cc1cc(C)cc(-c2nnc3sc(C4CCCCC4)nn23)c1,train,6,0,1,525038
pos,POS-C022829,Cc1cc(C)cc(-c2noc(CC3CNCCS3(=O)=O)n2)c1,train,8,0,1,459238
pos,POS-C022830,Cc1cc(C)cc(-n2ccn3c(CCCC(=O)N4CCN(c5ccccn5)CC4)nnc3c2=O)c1,train,8,0,1,495898
pos,POS-C022831,Cc1cc(C)cc(-n2nc(C(=O)N3CCCCC3c3cn[nH]c3)cc2C)c1,train,8,0,1,320461
pos,POS-C022833,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NC3CC3)C2)c1,train,5,0,1,230712
pos,POS-C022835,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3ccco3)C2)c1,train,8,0,1,483884
pos,POS-C022836,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)O)C2)c1,train,8,0,1,104693
pos,POS-C022837,Cc1cc(C)cc(C(=O)N2CCCCC2C(=O)O)c1,train,9,0,1,104664
pos,POS-C022839,Cc1cc(C)cc(C(=O)NCC(=O)N2CCCC2c2nc(-c3ccccc3)n[nH]2)c1,train,8,0,1,355115
pos,POS-C022844,Cc1cc(C)cc(C(=O)NOCCCCCC(=O)NO)c1,train,5,0,1,110547
pos,POS-C022845,Cc1cc(C)cc(C(=O)Nc2c(C)cc(Br)cc2C)c1,train,5,0,1,169915
pos,POS-C022846,Cc1cc(C)cc(C(=O)Nc2ccc(-c3nc4ncccc4o3)cc2)c1,train,5,0,1,485744
pos,POS-C022847,Cc1cc(C)cc(C(=O)Nc2cccc(N3CCCCC3=O)c2)c1,train,8,0,1,287024
pos,POS-C022849,Cc1cc(C)cc(C(=O)Nc2nc3c(s2)CC(C)CC3)c1,train,5,0,1,469192
pos,POS-C022850,Cc1cc(C)cc(C(C)NC(=O)N2CCN(c3ncnc4c3cnn4C)CC2)c1,train,8,0,1,323527
pos,POS-C022851,Cc1cc(C)cc(C(C)NC(=O)c2ccc(=O)n(-c3ccccc3)n2)c1,train,5,0,1,311001
pos,POS-C022852,Cc1cc(C)cc(C(C)NS(=O)(=O)c2cn(C)cn2)c1,train,8,0,1,73478
pos,POS-C022853,Cc1cc(C)cc(C(N)C(=O)O)c1,train,5,0,1,3680
pos,POS-C022854,Cc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)[C@@H]2CCCN2)c1,train,17,0,1,323614
pos,POS-C022855,Cc1cc(C)cc(C(O)CNC(=O)C2(c3ccc(F)cc3)CCOCC2)c1,train,5,0,1,340745
pos,POS-C022857,Cc1cc(C)cc(C2(C(=O)Nc3nnc(C(F)(F)F)s3)CC2)c1,train,5,0,1,87546
pos,POS-C022858,Cc1cc(C)cc(C2CCN(C(=O)Nc3cnn(CC(F)F)c3)C2)c1,train,8,0,1,223616
pos,POS-C022859,Cc1cc(C)cc(CC(C)NC(=O)N2CCCCC2C2CNC(=O)C2)c1,train,5,0,1,326354
pos,POS-C022860,Cc1cc(C)cc(CSCC(=O)NN=C2CCCCCC2)c1,train,8,0,1,235149
pos,POS-C022861,Cc1cc(C)cc(N2C(=O)CC(N3CCN(C4CC(=O)N(c5cc(C)cc(C)c5)C4=O)CC3)C2=O)c1,train,8,0,1,399243
pos,POS-C022862,Cc1cc(C)cc(N2C(=O)CSC2c2ccccc2Cl)c1,train,8,0,1,163746
pos,POS-C022863,Cc1cc(C)cc(N2CC(C(=O)Nc3nccs3)CC2=O)c1,train,5,0,1,517487
pos,POS-C022864,Cc1cc(C)cc(N2CC(C)Cn3c2nc2c3c(=O)[nH]c(=O)n2C)c1,train,5,0,1,475001
pos,POS-C022865,Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1,train,13,0,1,523631
pos,POS-C022866,Cc1cc(C)cc(NC(=O)C2CCN(S(C)(=O)=O)CC2)c1,train,5,0,1,110471
pos,POS-C022867,Cc1cc(C)cc(NC(=O)CCC(=O)Nc2cc(C)cc(C)c2)c1,train,5,0,1,292510
pos,POS-C022868,Cc1cc(C)cc(NC(=O)CCn2c(=O)oc3ccccc32)c1,train,5,0,1,210372
pos,POS-C022869,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1,train,8,0,1,549533
pos,POS-C022870,Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c1,train,8,0,1,388177
pos,POS-C022873,Cc1cc(C)cc(NC(=O)CSc2ccc(-c3ccco3)nn2)c1,train,8,0,1,207224
pos,POS-C022874,Cc1cc(C)cc(NC(=O)CSc2nc3ccccc3o2)c1,train,5,0,1,164674
pos,POS-C022875,Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1,train,13,0,1,291290
pos,POS-C022876,Cc1cc(C)cc(NC(=O)Cc2nc(-c3ccccn3)n[nH]2)c1,train,8,0,1,523247
pos,POS-C022878,Cc1cc(C)cc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)c1,train,8,0,1,260077
pos,POS-C022880,Cc1cc(C)cc(NC(=O)N(C)C2CN(c3ccc(C)nn3)C2)c1,train,8,0,1,229081
pos,POS-C022883,Cc1cc(C)cc(NC(=O)N2CCCC(Oc3ccnc(C)n3)C2)c1,train,8,0,1,265391
pos,POS-C022884,Cc1cc(C)cc(NC(=O)NC2CCN(c3ccccc3)C2=O)c1,train,8,0,1,256093
pos,POS-C022885,Cc1cc(C)cc(NC(=O)c2cc(C(C)C)n3nccc3n2)c1,train,5,0,1,218455
pos,POS-C022886,Cc1cc(C)cc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1,train,8,0,1,277952
pos,POS-C022888,Cc1cc(C)cc(NC(=O)c2cn(C)nc2S(=O)(=O)N2CCSCC2)c1,train,8,0,1,188778
pos,POS-C022889,Cc1cc(C)cc(NC(=O)c2cnn3c2NC(C(=O)O)=CC3c2ccc(F)cc2F)c1,train,5,0,1,329067
pos,POS-C022890,Cc1cc(C)cc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1,train,8,0,1,488322
pos,POS-C022891,Cc1cc(C)cc(NC(=S)N2CCN(c3ncccn3)CC2)c1,train,5,0,1,469752
pos,POS-C022893,Cc1cc(C)cc(NS(=O)(=O)c2c[nH]c3ncccc23)c1,train,8,0,1,90543
pos,POS-C022894,Cc1cc(C)cc(NS(=O)(=O)c2cc(-c3nc(C)cs3)sc2C)c1,train,8,0,1,171461
pos,POS-C022895,Cc1cc(C)cc(NS(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)c1,train,5,0,1,486122
pos,POS-C022896,Cc1cc(C)cc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3cnccn23)c1,train,6,0,1,366586
pos,POS-C022897,Cc1cc(C)cc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,train,6,0,1,269579
pos,POS-C022898,Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,train,14,0,1,463306
pos,POS-C022899,Cc1cc(C)cc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)c1,train,6,0,1,312236
pos,POS-C022900,Cc1cc(C)cc(Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)c1,train,5,0,1,315178
pos,POS-C022901,Cc1cc(C)cc(Nc2nc3ccncc3n(C(C)C)c2=O)c1,train,8,0,1,218440
pos,POS-C022902,Cc1cc(C)cc(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)c1,train,5,0,1,247036
pos,POS-C022903,Cc1cc(C)cc(OC(C)C(=O)Nc2ccc3c(c2)OCCO3)c1,train,5,0,1,257741
pos,POS-C022904,Cc1cc(C)cc(OCC(=O)N/N=C/c2cnc3ccccc3n2)c1,train,16,0,2,247023
pos,POS-C022906,Cc1cc(C)cc(OCC(=O)N2CCCCC2CCN2CCOCC2)c1,train,6,0,1,326641
pos,POS-C022907,Cc1cc(C)cc(OCC(=O)N2CCN(c3ccnc(C)n3)CC2)c1,train,8,0,1,265194
pos,POS-C022909,Cc1cc(C)cc(OCC(=O)NN2C(=O)c3ccccc3C2=O)c1,train,7,0,1,204443
pos,POS-C022911,Cc1cc(C)cc(OCC(=O)Nc2cccc3cccnc23)c1,train,5,0,1,246097
pos,POS-C022912,Cc1cc(C)cc(OCC(=O)Nc2nonc2NC(=O)COc2cc(C)cc(C)c2)c1,train,5,0,1,338366
pos,POS-C022913,Cc1cc(C)cc(OCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c1,train,5,0,1,217808
pos,POS-C022914,Cc1cc(C)cc(OCCC(=O)N2CC(n3cc(C(C)O)nn3)C2)c1,train,5,0,1,231664
pos,POS-C022915,Cc1cc(C)cc(OCCNC(=O)C(C)Oc2ccccc2F)c1,train,5,0,1,258682
pos,POS-C022916,Cc1cc(C)cc(OCCNC(=O)Cn2nc(C3CC3)ccc2=O)c1,train,8,0,1,262213
pos,POS-C022917,Cc1cc(C)cc(OCCNC(=O)NCc2ccc(F)cc2)c1,train,8,0,1,220583
pos,POS-C022918,Cc1cc(C)cc(OCCNS(=O)(=O)c2ccc(C)c(C)c2)c1,train,5,0,1,229797
pos,POS-C022919,Cc1cc(C)cc(OCc2nc(-c3cccnc3)no2)c1,train,8,0,1,123940
pos,POS-C022920,Cc1cc(C)cc(Oc2cc(N3CCC(C(=O)NCCc4ccccc4)CC3)ncn2)c1,train,5,0,1,387236
pos,POS-C022922,Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1,train,5,0,1,546930
pos,POS-C022923,Cc1cc(C)cc(Oc2coc3cc(OCC(O)Cn4nc(C)c(C)c4C)ccc3c2=O)c1,train,6,0,1,386274
pos,POS-C022924,Cc1cc(C)cc(Oc2nccn3c(=O)n(CC(=O)NC(C)(C)C)nc23)c1,train,5,0,1,263026
pos,POS-C022925,Cc1cc(C)cc([C@@H]2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1,train,8,0,1,385737
pos,POS-C022926,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCN(c5ccc(O)cc5)CC4)C3)ncn2)n1,train,8,0,1,547692
pos,POS-C022927,Cc1cc(C)n(-c2cc(N3CC(C(=O)N4CCOCC4)C3)ncn2)n1,train,7,0,1,189126
pos,POS-C022928,Cc1cc(C)n(-c2cc(N3CC(C(=O)NCCc4ccc(F)cc4)C3)ncn2)n1,train,8,0,1,315393
pos,POS-C022930,Cc1cc(C)n(-c2cc(N3CCN(C(C)c4ccccc4)CC3)ncn2)n1,train,8,0,1,322230
pos,POS-C022932,Cc1cc(C)n(-c2cc(N3CCN(Cc4cn5ccccc5n4)CC3)ncn2)n1,train,8,0,1,318945
pos,POS-C022933,Cc1cc(C)n(-c2cc(N3CCN(c4cc(C#N)c5ccccc5n4)CC3)nc(C)n2)n1,train,5,0,1,548877
pos,POS-C022934,Cc1cc(C)n(-c2cc(N3CCN(c4ncnc(C)c4C)CC3)ncn2)n1,train,8,0,1,266106
pos,POS-C022935,Cc1cc(C)n(-c2cc(NC(=O)COc3ccccc3C)ncn2)n1,train,5,0,1,215090
pos,POS-C022936,Cc1cc(C)n(-c2cc(NCCNC(=O)c3ccco3)nc(C)n2)n1,train,8,0,1,181697
pos,POS-C022937,Cc1cc(C)n(-c2cc(NCCNC(=O)c3sc(-c4ccccc4)nc3C)ncn2)n1,train,8,0,1,336840
pos,POS-C022939,Cc1cc(C)n(-c2cc(OCC3CCN(C(=O)c4cncn4C)CC3)ncn2)n1,train,8,0,1,295784
pos,POS-C022940,Cc1cc(C)n(-c2cc(OCC3CCN(S(=O)(=O)N4CCCC4)CC3)ncn2)n1,train,5,0,1,271547
pos,POS-C022941,Cc1cc(C)n(-c2cc(OCC3CCN(c4ncnc5cnccc45)CC3)ncn2)n1,train,8,0,1,338591
pos,POS-C022942,Cc1cc(C)n(-c2cc(SCC(=O)NC3CCCCC3)ncn2)n1,train,5,0,1,470657
pos,POS-C022943,Cc1cc(C)n(-c2ccc(-c3noc(C4CC45CCNC5)n3)cn2)n1,train,8,0,1,474402
pos,POS-C022944,Cc1cc(C)n(-c2ccc(=O)n(C3CCN(S(=O)(=O)CCc4ccccc4)CC3)n2)n1,train,8,0,1,342474
pos,POS-C022946,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)CCn3cnc4ccccc4c3=O)n2)n1,train,8,0,1,336808
pos,POS-C022947,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccc(C(F)(F)F)c3)n2)n1,train,8,0,1,245326
pos,POS-C022948,Cc1cc(C)n(-c2ccc(=O)n(CCNC(=O)c3cccs3)n2)n1,train,8,0,1,517533
pos,POS-C022951,Cc1cc(C)n(-c2ccc(C(=O)NCc3cc(F)cc(F)c3)cn2)n1,train,5,0,1,203502
pos,POS-C022953,Cc1cc(C)n(-c2ccc(C(=O)NCc3cccs3)nn2)n1,train,8,0,1,513170
pos,POS-C022954,Cc1cc(C)n(-c2ccc(C(=O)Nc3ccc(O)cc3)cn2)n1,train,5,0,1,467059
pos,POS-C022955,Cc1cc(C)n(-c2ccc(C(=O)Nc3cn4cccnc4n3)cc2)n1,train,8,0,1,205006
pos,POS-C022956,Cc1cc(C)n(-c2ccc(C(=O)O)cc2)n1,train,8,0,1,24123
pos,POS-C022958,Cc1cc(C)n(-c2ccc(C(=O)O)cn2)n1,train,7,0,1,11700
pos,POS-C022959,Cc1cc(C)n(-c2ccc(CC(=O)N3CC(CN)CC3C)cc2)n1,train,5,0,1,268814
pos,POS-C022960,Cc1cc(C)n(-c2ccc(CC(=O)O)cc2)n1,train,8,0,1,42077
pos,POS-C022961,Cc1cc(C)n(-c2ccc(CNC3CCCC34CCOCC4)cn2)n1,train,8,0,1,299124
pos,POS-C022962,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)NC3CCN(C)C(=O)C3)n2)n1,train,5,0,1,178741
pos,POS-C022963,Cc1cc(C)n(-c2ccc(Cl)c(C(=O)O)n2)n1,train,8,0,1,447682
pos,POS-C022964,Cc1cc(C)n(-c2ccc(N3CCCC(C(=O)O)C3)nn2)n1,train,5,0,1,103890
pos,POS-C022965,Cc1cc(C)n(-c2ccc(N3CCN(c4ncc(Br)cn4)CC3)nn2)n1,train,5,0,1,173797
pos,POS-C022969,Cc1cc(C)n(-c2ccc(NC(=O)c3[nH]nc4ncccc34)cc2)n1,train,8,0,1,205014
pos,POS-C022970,Cc1cc(C)n(-c2ccc(NC(=O)c3cn(C)cn3)cn2)n1,train,8,0,1,94453
pos,POS-C022971,Cc1cc(C)n(-c2ccc(NC(=O)c3cnn(C(C)(C)C)c3C(F)(F)F)cn2)n1,train,8,0,1,534366
pos,POS-C022972,Cc1cc(C)n(-c2ccc(NC3CCN(C4CC4)CC3)nn2)n1,train,8,0,1,526505
pos,POS-C022974,Cc1cc(C)n(-c2cccc(NC(=O)c3cnn4cccnc34)c2)n1,train,8,0,1,204998
pos,POS-C022976,Cc1cc(C)n(-c2ccccc2NC(=O)CCC2CCNC2)n1,train,8,0,1,476096
pos,POS-C022978,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCN(c5ccccn5)CC4)CC3)n2)n1,train,5,0,1,549667
pos,POS-C022979,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)n2)n1,train,8,0,1,549379
pos,POS-C022980,Cc1cc(C)n(-c2ccnc(NC3CCN(S(C)(=O)=O)CC3C)n2)n1,train,8,0,1,464813
pos,POS-C022982,Cc1cc(C)n(-c2ccnc(NCc3ccc(F)cc3F)n2)n1,train,8,0,1,122981
pos,POS-C022984,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(-c3ccccc3O)n2)n1,train,4,0,1,305651
pos,POS-C022986,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)NCC2CCCO2)n1,train,8,0,1,340024
pos,POS-C022990,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccccc2Cl)n1,train,5,0,1,286174
pos,POS-C022992,Cc1cc(C)n(-c2nc(Nc3ccc(Cl)cc3)c3ncn(C)c3n2)n1,train,8,0,1,163594
pos,POS-C022993,Cc1cc(C)n(-c2nc3c(N)ncnc3n2Cc2ccccc2)n1,train,8,0,1,523414
pos,POS-C022998,Cc1cc(C)n(-c2nccnc2SCc2ccc(Cl)cc2)n1,train,5,0,1,122875
pos,POS-C022999,Cc1cc(C)n(-c2nccnc2Sc2ccccc2F)n1,train,8,0,1,85961
pos,POS-C023000,Cc1cc(C)n(-c2ncnc3sc(-c4ccccc4)cc23)n1,train,5,0,1,465995
pos,POS-C023003,Cc1cc(C)n(-c2nnc(C)n2/N=C/c2ccc(Br)cc2)n1,train,5,0,1,456744
pos,POS-C023004,Cc1cc(C)n(/N=C/c2c(Cl)cccc2Cl)c(=O)c1C#N,train,5,0,1,82080
pos,POS-C023005,Cc1cc(C)n(/N=C/c2ccc(Br)s2)c(=O)c1C#N,train,8,0,1,35702
pos,POS-C023006,Cc1cc(C)n(C(=O)c2cnn(-c3ccccc3)c2-c2ccccc2)n1,train,5,0,1,305614
pos,POS-C023007,Cc1cc(C)n(C(C(=O)O)C(C)C)n1,train,8,0,1,503178
pos,POS-C023008,Cc1cc(C)n(C(C)C(C)C(=O)O)n1,train,8,0,1,503232
pos,POS-C023009,Cc1cc(C)n(C(C)CC(=O)O)n1,train,8,0,1,442389
pos,POS-C023010,Cc1cc(C)n(C(C)CNS(=O)(=O)c2ccc(C)c(C)c2)n1,train,8,0,1,150581
pos,POS-C023011,Cc1cc(C)n(C(C)c2nc(-c3ccc(F)c(C)c3)no2)n1,train,8,0,1,517272
pos,POS-C023012,Cc1cc(C)n(C(CNC(=O)C2(c3ccc(Cl)cc3)CCCC2)c2ccco2)n1,train,8,0,1,355444
pos,POS-C023013,Cc1cc(C)n(C(CNC(=O)C2CC=CCC2)c2cccs2)n1,train,8,0,1,228852
pos,POS-C023014,Cc1cc(C)n(C(CNC(=O)CCc2ccccc2Br)c2cccs2)n1,train,8,0,1,286001
pos,POS-C023016,Cc1cc(C)n(C(CNC(=O)N2CCNC2=O)c2ccco2)n1,train,8,0,1,104047
pos,POS-C023017,Cc1cc(C)n(C(CNC(=O)Nc2cccs2)c2ccco2)n1,train,8,0,1,135627
pos,POS-C023018,Cc1cc(C)n(C(CNC(=O)c2cc(C)oc2C)c2cccs2)n1,train,8,0,1,220897
pos,POS-C023019,Cc1cc(C)n(C(CNC(=O)c2ccc(C(F)(F)F)nc2)c2ccsc2)n1,train,8,0,1,206254
pos,POS-C023021,Cc1cc(C)n(C(CNC(=O)c2cccs2)c2cccs2)n1,train,8,0,1,131587
pos,POS-C023023,Cc1cc(C)n(C(CNS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c2cccs2)n1,train,8,0,1,313909
pos,POS-C023025,Cc1cc(C)n(C)c(=O)c1C(=O)O,train,8,0,1,440607
pos,POS-C023027,Cc1cc(C)n(CC(=O)N2N=C(C(F)F)CC2(O)C(F)F)n1,train,8,0,1,26546
pos,POS-C023028,Cc1cc(C)n(CC(=O)NCC2(N3CCOCC3)CCCCC2)n1,train,8,0,1,237803
pos,POS-C023031,Cc1cc(C)n(CC(=O)Nc2ccccc2C(F)(F)F)c(=O)c1C#N,train,5,0,1,159250
pos,POS-C023032,Cc1cc(C)n(CC(=O)O)n1,train,8,0,1,557858
pos,POS-C023033,Cc1cc(C)n(CC(C)C(=O)Nc2cc(Cl)ccc2C)n1,train,17,0,2,141233
pos,POS-C023034,Cc1cc(C)n(CC(C)C(=O)O)n1,train,8,0,1,442438
pos,POS-C023035,Cc1cc(C)n(CC(C)NC(=O)c2ccc3c(c2)OCO3)n1,train,8,0,1,138609
pos,POS-C023036,Cc1cc(C)n(CC(C)NS(=O)(=O)c2ccc(Cl)cc2)n1,train,8,0,1,70819
pos,POS-C023037,Cc1cc(C)n(CC2CC2)c(=O)c1C(=O)NCCS(=O)(=O)N(C)C,train,5,0,1,153638
pos,POS-C023039,Cc1cc(C)n(CCC(=O)N/N=C/c2c[nH]c3ccccc23)n1,train,8,0,1,177001
pos,POS-C023040,Cc1cc(C)n(CCC(=O)N2CCCC(OCc3nc(C)no3)C2)n1,train,8,0,1,195041
pos,POS-C023041,Cc1cc(C)n(CCC(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)n1,train,8,0,1,531896
pos,POS-C023042,Cc1cc(C)n(CCC(=O)N2CCc3ccccc32)n1,train,8,0,1,137727
pos,POS-C023045,Cc1cc(C)n(CCC(=O)O)n1,train,8,0,1,558577
pos,POS-C023046,Cc1cc(C)n(CCCC(=O)N2CCC3(CCCO3)CC2)n1,train,8,0,1,196387
pos,POS-C023047,Cc1cc(C)n(CCN2CCC3(CC2)OCCc2cc(F)sc23)n1,train,16,0,2,230466
pos,POS-C023048,Cc1cc(C)n(CCN2CCCN(C(=O)COc3ccc(Cl)cc3)CC2)n1,train,5,0,1,297556
pos,POS-C023049,Cc1cc(C)n(CCN2CCCN(C(=O)c3ccccc3C)CC2)n1,train,8,0,1,299156
pos,POS-C023050,Cc1cc(C)n(CCN2CCN(C(=O)Cc3cccs3)CC2)n1,train,5,0,1,193454
pos,POS-C023052,Cc1cc(C)n(CCNC(=O)CN2CCN(c3ccccc3)C2=O)n1,train,8,0,1,229382
pos,POS-C023053,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)n1,train,5,0,1,518393
pos,POS-C023056,Cc1cc(C)n(CCNC(=O)c2ccc(C)c(-n3cnnn3)c2)n1,train,8,0,1,518873
pos,POS-C023057,Cc1cc(C)n(CCNC(=O)c2ccc(N3CCCC3)nn2)n1,train,8,0,1,520739
pos,POS-C023060,Cc1cc(C)n(CCNC(=O)c2nc3ccccc3s2)n1,train,8,0,1,457864
pos,POS-C023061,Cc1cc(C)n(CCNC(=O)c2nnn(-c3ccccc3)n2)n1,train,8,0,1,513765
pos,POS-C023062,Cc1cc(C)n(CCNS(=O)(=O)Cc2cccc(F)c2)n1,train,8,0,1,71235
pos,POS-C023063,Cc1cc(C)n(Cc2ccc(C(=O)N3CCC(CO)C3)cc2)n1,train,8,0,1,227343
pos,POS-C023064,Cc1cc(C)n(Cc2ccc(C(=O)Nc3cccc(Br)c3)o2)n1,train,5,0,1,163169
pos,POS-C023065,Cc1cc(C)n(Cc2ccc(C(=O)O)cc2)n1,train,9,0,1,42068
pos,POS-C023067,Cc1cc(C)n(Cc2ccc(C(=O)O)s2)n1,train,8,0,1,13142
pos,POS-C023068,Cc1cc(C)n(Cc2cccc(C(=O)N/N=C/c3cccnc3)c2)n1,train,8,0,1,250127
pos,POS-C023069,Cc1cc(C)n(Cc2cccc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)c2)n1,train,8,0,1,355969
pos,POS-C023070,Cc1cc(C)n(Cc2cccc(C(=O)Nc3c(C)n[nH]c3C)c2)n1,train,8,0,1,221947
pos,POS-C023071,Cc1cc(C)n(Cc2cccc(C(=O)Nc3cn4cccnc4n3)c2)n1,train,8,0,1,247453
pos,POS-C023073,Cc1cc(C)n(Cc2csc(C(=O)O)c2)n1,train,16,0,1,13126
pos,POS-C023074,Cc1cc(C)n(Cc2nnc(N3CCC(C(C)(C)C)C3)n2CC2CCCO2)n1,train,7,0,1,327197
pos,POS-C023075,Cc1cc(C)n(Cc2nnc(N3CCC(N4CCCCC4=O)CC3)n2C)n1,train,8,0,1,272145
pos,POS-C023076,Cc1cc(C)n(Cc2nnc3sc(-c4ccncc4)nn23)n1,train,8,0,1,59846
pos,POS-C023078,Cc1cc(C)n(NC(=S)NC(=O)CC(C)C)c(=O)c1C#N,train,5,0,1,72234
pos,POS-C023080,Cc1cc(C)n2c(Nc3ccccc3)c(-c3ccccc3)nc2n1,train,8,0,1,278134
pos,POS-C023081,Cc1cc(C)n2c(SCc3ccccc3Cl)nnc2n1,train,13,0,2,59118
pos,POS-C023082,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,train,4,0,1,422848
pos,POS-C023084,Cc1cc(C)n2nc(-c3ccc(I)cc3)cc2n1,train,6,0,1,57995
pos,POS-C023085,Cc1cc(C)n2nc(C(=O)N(C)CC(=O)O)nc2n1,train,5,0,1,14548
pos,POS-C023086,Cc1cc(C)n2nc(C(=O)N3CCC(Oc4ncccn4)C3)nc2n1,train,8,0,1,132323
pos,POS-C023088,Cc1cc(C)n2nc(C(=O)NCc3cccnc3-c3ccco3)nc2n1,train,16,0,2,205048
pos,POS-C023089,Cc1cc(C)n2nc(C(=O)Nc3cccc(Cl)c3C)cc2n1,train,12,0,2,122664
pos,POS-C023090,Cc1cc(C)n2nc(C(=O)Nc3ccccc3C(F)(F)F)cc2n1,train,8,0,1,119043
pos,POS-C023091,Cc1cc(C)n2nc(C(=O)O)cc2n1,train,8,0,1,446269
pos,POS-C023092,Cc1cc(C)n2nc(C)c(C(=O)NC3CCN(c4nccs4)CC3)c2n1,train,5,0,1,226481
pos,POS-C023093,Cc1cc(C)n2nc(C)c(C(=O)O)c2n1,train,7,0,1,1471
pos,POS-C023095,Cc1cc(C)n2nc(S(=O)(=O)Cc3ccc(Cl)cc3)nc2n1,train,5,0,1,59050
pos,POS-C023096,Cc1cc(C)n2nc(SCC#N)nc2n1,train,8,0,1,446448
pos,POS-C023097,Cc1cc(C)n2nc(SCC(=O)N/N=C/c3cccnc3)nc2n1,train,8,0,1,91454
pos,POS-C023098,Cc1cc(C)n2nc(SCC(=O)Nc3ccc(Cl)cc3)nc2n1,train,5,0,1,87188
pos,POS-C023099,Cc1cc(C)n2nc(SCc3ccccc3C(=O)O)nc2n1,train,8,0,1,88343
pos,POS-C023101,Cc1cc(C)n2ncc(-c3noc(CCC4CCNC4)n3)c2n1,train,5,0,1,463214
pos,POS-C023102,Cc1cc(C)n2ncc(C(=O)N3CCOCC34CC4)c2n1,train,8,0,1,100232
pos,POS-C023104,Cc1cc(C)n2ncc(C(=O)NCc3ccc(Cl)cc3)c2n1,train,8,0,1,122756
pos,POS-C023105,Cc1cc(C)n2ncc(C(=O)Nc3ccccc3)c2n1,train,8,0,1,88189
pos,POS-C023106,Cc1cc(C)n2ncc(C(=O)O)c2n1,train,6,0,1,446354
pos,POS-C023109,Cc1cc(C)nc(-n2nc(C)c(CC(=O)N3CCN(CC=Cc4ccccc4)CC3)c2C)n1,train,5,0,1,388287
pos,POS-C023110,Cc1cc(C)nc(-n2nc(C)c(CC(=O)NC3(c4ccc(F)cc4)CCOCC3)c2C)n1,train,6,0,1,368598
pos,POS-C023111,Cc1cc(C)nc(-n2nc(C)cc2NC(=O)CN2CCCC3(CCN(C)CC3)C2)n1,train,8,0,1,346541
pos,POS-C023113,Cc1cc(C)nc(C(=O)NC2CC(CC(=O)O)C2)c1,train,5,0,1,71572
pos,POS-C023116,Cc1cc(C)nc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)n1,train,5,0,1,64155
pos,POS-C023117,Cc1cc(C)nc(C(=O)Nc2nc(-c3ccccn3)cs2)n1,train,8,0,1,86305
pos,POS-C023118,Cc1cc(C)nc(C2CN(c3nc(C)nc(C)c3F)C2)n1,train,8,0,1,98909
pos,POS-C023119,Cc1cc(C)nc(N(C)NC(=S)NC(=O)c2ccccc2)n1,train,16,0,1,97541
pos,POS-C023120,Cc1cc(C)nc(N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)n1,train,8,0,1,536783
pos,POS-C023121,Cc1cc(C)nc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)n1,train,8,0,1,78179
pos,POS-C023123,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1,train,14,0,1,542113
pos,POS-C023124,Cc1cc(C)nc(N2CC3CN(Cc4ccccc4)CC3C2)n1,train,8,0,1,535690
pos,POS-C023125,Cc1cc(C)nc(N2CC3CN(c4ccc5nncn5n4)CC3C2)n1,train,6,0,1,181790
pos,POS-C023127,Cc1cc(C)nc(N2CCC(C(=O)O)CC2)n1,train,5,0,1,450561
pos,POS-C023128,Cc1cc(C)nc(N2CCC(COc3ccc(F)cn3)C2)n1,train,8,0,1,137501
pos,POS-C023129,Cc1cc(C)nc(N2CCC(COc3ncccc3C)CC2)n1,train,9,0,1,476212
pos,POS-C023130,Cc1cc(C)nc(N2CCC(N(C)S(=O)(=O)C3CC3)C2)n1,train,8,0,1,78142
pos,POS-C023131,Cc1cc(C)nc(N2CCC(N3CCc4sccc4C3)CC2)n1,train,8,0,1,232142
pos,POS-C023132,Cc1cc(C)nc(N2CCCC(C(=O)Nc3ccccc3OCCN3CCOCC3)C2)n1,train,8,0,1,371881
pos,POS-C023133,Cc1cc(C)nc(N2CCCC(C(=O)Nc3n[nH]c(CCc4ccccc4)n3)C2)n1,train,5,0,1,342593
pos,POS-C023134,Cc1cc(C)nc(N2CCN(C(=O)C3C(C)(C)C3(C)C)CC2)n1,train,8,0,1,236914
pos,POS-C023135,Cc1cc(C)nc(N2CCN(c3ccc(-n4cccn4)nn3)CC2)n1,train,5,0,1,181804
pos,POS-C023136,Cc1cc(C)nc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,train,5,0,1,458658
pos,POS-C023137,Cc1cc(C)nc(N2CCN(c3nc(C4CC4)nc(C)c3C)CC2)n1,train,5,0,1,536226
pos,POS-C023138,Cc1cc(C)nc(N2CCN(c3ncnc4ncn(C)c34)CC2)n1,train,5,0,1,144484
pos,POS-C023141,Cc1cc(C)nc(NC(=O)C2c3ccccc3Oc3ccccc32)c1,train,8,0,1,305373
pos,POS-C023142,Cc1cc(C)nc(NC(=O)CC(c2ccccc2)c2ccccc2)n1,train,9,0,1,310928
pos,POS-C023143,Cc1cc(C)nc(NC(=O)COc2ccc(Br)cc2)n1,train,5,0,1,60071
pos,POS-C023144,Cc1cc(C)nc(NC(=O)COc2ccc(Cl)cc2Cl)n1,train,5,0,1,453613
pos,POS-C023145,Cc1cc(C)nc(NC(=O)COc2ccc3ccccc3c2)n1,train,8,0,1,206950
pos,POS-C023147,Cc1cc(C)nc(NC(=O)c2ccc(-c3ccccc3)cc2)n1,train,8,0,1,243657
pos,POS-C023148,Cc1cc(C)nc(NC(=O)c2ccc(C(=O)NC(C)C)cc2)c1,train,8,0,1,530436
pos,POS-C023150,Cc1cc(C)nc(NC(=O)c2ccccc2Br)n1,train,8,0,1,37602
pos,POS-C023151,Cc1cc(C)nc(NC(=O)c2cncc(Br)c2)n1,train,5,0,1,22164
pos,POS-C023152,Cc1cc(C)nc(NC(=O)c2nn(C)cc2Br)n1,train,5,0,1,12390
pos,POS-C023153,Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1,train,8,0,1,288943
pos,POS-C023154,Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1,train,5,0,1,216627
pos,POS-C023155,Cc1cc(C)nc(NC(=S)NC(=O)c2ccc(C(C)C)cc2)n1,train,8,0,1,181444
pos,POS-C023156,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCCc2ccncc2)n1,train,8,0,1,339955
pos,POS-C023157,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCCc2nc3ccccc3n2C)n1,train,8,0,1,379126
pos,POS-C023158,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCc2nc3ccccc3[nH]2)n1,train,5,0,1,354026
pos,POS-C023159,Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2cccc3[nH]ccc23)n1,train,8,0,1,492087
pos,POS-C023160,Cc1cc(C)nc(NC2=NCCN2C(=O)Nc2ccc(Cl)c(Cl)c2)n1,train,5,0,1,516582
pos,POS-C023161,Cc1cc(C)nc(NCC(=O)O)n1,train,8,0,1,435320
pos,POS-C023163,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,train,16,0,1,26935
pos,POS-C023164,Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1,train,5,0,1,485911
pos,POS-C023166,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(N)nc4C)cs3)cc2)n1,train,8,0,1,250516
pos,POS-C023168,Cc1cc(C)nc(Nc2ccc(Cl)c(C(=O)N(C)C3CCN(C)C3=O)c2)n1,train,5,0,1,258139
pos,POS-C023170,Cc1cc(C)nc(Nc2ccccc2)n1,train,6,0,1,505549
pos,POS-C023171,Cc1cc(C)nc(Nc2nc(-c3ccccc3)c3ccccc3n2)n1,train,8,0,1,481623
pos,POS-C023174,Cc1cc(C)nc(OC2CCC(NC(=O)c3cccnc3)CC2)n1,train,5,0,1,225557
pos,POS-C023175,Cc1cc(C)nc(OC2CCCN(C(=O)CCc3ccccc3)C2)n1,train,8,0,1,294979
pos,POS-C023176,Cc1cc(C)nc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1,train,8,0,1,525512
pos,POS-C023177,Cc1cc(C)nc(OC2CCCN(C(=O)c3cc(C4CC4)on3)C2)n1,train,8,0,1,225886
pos,POS-C023179,Cc1cc(C)nc(OC2CCCN(C(=O)c3scnc3C)C2)n1,train,8,0,1,143515
pos,POS-C023180,Cc1cc(C)nc(OC2CCN(C(=O)N3CCNC3=O)C2)n1,train,13,0,1,74204
pos,POS-C023182,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3cccs3)C2)n1,train,8,0,1,510277
pos,POS-C023184,Cc1cc(C)nc(SCC(=O)NN=C2CCCCCC2)n1,train,8,0,1,514873
pos,POS-C023185,Cc1cc(C)nc(SCC(=O)Nc2nc(C(C)(C)C)cs2)n1,train,8,0,1,107136
pos,POS-C023186,Cc1cc(C)nc(SCC(=O)Nc2nc3c(s2)CC(C)CC3)n1,train,5,0,1,144193
pos,POS-C023187,Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)s2)n1,train,8,0,1,398299
pos,POS-C023188,Cc1cc(C)nc(SCC(=O)Nc2oc(C)c(C)c2C#N)n1,train,13,0,2,94092
pos,POS-C023189,Cc1cc(C)nc(SCC(=O)c2ccc(Br)cc2)n1,train,8,0,1,453582
pos,POS-C023190,Cc1cc(C)nc(SCC(=O)c2ccc3c(c2)OCCO3)n1,train,8,0,1,127388
pos,POS-C023191,Cc1cc(C)nc(SCCS(=O)(=O)c2nc3ccccc3s2)n1,train,8,0,1,90677
pos,POS-C023192,Cc1cc(C)nc(SCC[S+]([O-])c2ccc(C(C)(C)C)cc2)n1,train,8,0,1,531468
pos,POS-C023194,Cc1cc(C)nc(SCc2c(C(=O)NC3CCCC3)nnn2-c2ccccc2)n1,train,8,0,1,542675
pos,POS-C023195,Cc1cc(C)nc(SCc2ccc(C(=O)NCCc3c[nH]c4ccccc34)o2)n1,train,8,0,1,334491
pos,POS-C023197,Cc1cc(C)nc(Sc2ncnc3sc4c(c23)CCC4)n1,train,6,0,1,88642
pos,POS-C023199,Cc1cc(C2(NC(=O)c3cccc(C(=O)O)c3)CCOCC2)on1,train,5,0,1,468137
pos,POS-C023200,Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F,train,2,0,1,544381
pos,POS-C023201,Cc1cc(C2CC2)nc(Nc2ccccc2)n1,train,6,0,1,63874
pos,POS-C023202,Cc1cc(C2CCCCC2)n(O)c(=O)c1,train,29,0,1,30752
pos,POS-C023203,Cc1cc(C2CCCN(C(=O)C3CCC(=O)N3C)C2)n[nH]1,train,8,0,1,111023
pos,POS-C023204,Cc1cc(C2CCCN(C(=O)CCn3cnc4sc(C)c(C)c4c3=O)C2)n[nH]1,train,8,0,1,295490
pos,POS-C023206,Cc1cc(C2CCCN(C(=O)NCCc3ccco3)C2)n[nH]1,train,8,0,1,148965
pos,POS-C023208,Cc1cc(C2CCCN2C(=O)CCn2cnc3ccccc3c2=O)no1,train,8,0,1,254125
pos,POS-C023209,Cc1cc(C2CCCN2C(=O)CNC(=O)NCc2ccc(Cl)cc2)no1,train,5,0,1,474572
pos,POS-C023211,Cc1cc(C2CCCN2C(=O)c2c(Br)cnn2C)on1,train,5,0,1,42831
pos,POS-C023212,Cc1cc(C2CCCN2C(=O)c2cc(C(F)(F)F)nn2C)no1,train,5,0,1,63580
pos,POS-C023216,Cc1cc(C2CCCN2CC(=O)N2CCCC3CCCCC32)no1,train,8,0,1,271829
pos,POS-C023217,Cc1cc(C2CCCN2S(=O)(=O)c2ccccc2C(=O)O)on1,train,5,0,1,93873
pos,POS-C023218,Cc1cc(C2CCCN2c2cnc3cc(F)c(F)cc3n2)no1,train,8,0,1,461461
pos,POS-C023219,Cc1cc(C2CCN(C(=O)CCc3ccn(C)n3)CC2)n[nH]1,train,5,0,1,151283
pos,POS-C023220,Cc1cc(C2CCN(C(=O)CCc3cncs3)CC2)n[nH]1,train,5,0,1,106941
pos,POS-C023222,Cc1cc(CC(=O)N2CCC(OCCN3CCCC3)CC2)on1,train,8,0,1,196495
pos,POS-C023227,Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,train,13,0,1,456452
pos,POS-C023229,Cc1cc(CC(=O)O)n[nH]1,train,8,0,1,430482
pos,POS-C023231,Cc1cc(CC(C)NC(=O)N2CCC(O)(C(F)(F)F)CC2)n[nH]1,train,8,0,1,76577
pos,POS-C023232,Cc1cc(CCC(=O)N2CC(Cn3ccnn3)C2)ccc1F,train,8,0,1,137509
pos,POS-C023233,Cc1cc(CCC(=O)N2CCC(S(=O)(=O)c3nccn3C)CC2)ccc1F,train,8,0,1,263829
pos,POS-C023234,Cc1cc(CCC(=O)NCc2nccnc2-c2ccoc2)ccc1F,train,8,0,1,245702
pos,POS-C023236,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,8,0,1,414145
pos,POS-C023237,Cc1cc(CCNC(=O)N2CCC3(CCOC3)C2)cc(C)c1O,train,8,0,1,477098
pos,POS-C023239,Cc1cc(CN(C)C(C(=O)O)c2ccccc2F)no1,train,8,0,1,63773
pos,POS-C023240,Cc1cc(CN(C)c2c(C)c(C)nc3ncnn23)no1,train,8,0,1,451969
pos,POS-C023241,Cc1cc(CN(CC(C)C)C(=O)C2CCN(C)C(=O)C2)nc(N2CCCCC2)n1,train,8,0,1,347054
pos,POS-C023242,Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12,train,5,0,1,332657
pos,POS-C023243,Cc1cc(CN2CC(Cn3cc(Br)cn3)C2)on1,train,5,0,1,27292
pos,POS-C023244,Cc1cc(CN2CC3CN(c4ccc5nnc(C)n5n4)CC3C2)on1,train,8,0,1,185118
pos,POS-C023245,Cc1cc(CN2CC3CN(c4nc5ccccc5n4C)CC3C2)no1,train,8,0,1,262910
pos,POS-C023246,Cc1cc(CN2CC3CN(c4ncnc5c4ncn5C)CC3C2)on1,train,8,0,1,185102
pos,POS-C023247,Cc1cc(CN2CCC(CCC(=O)O)C2)n(C)n1,train,8,0,1,51872
pos,POS-C023248,Cc1cc(CN2CCC(COc3ccc(-c4cccc(F)c4)nn3)C2)no1,train,8,0,1,284601
pos,POS-C023250,Cc1cc(CN2CCC(S(=O)(=O)c3nccn3C)CC2)on1,train,8,0,1,75945
pos,POS-C023252,Cc1cc(CN2CCCC(COc3ncccc3C(F)(F)F)C2)on1,train,8,0,1,524373
pos,POS-C023253,Cc1cc(CN2CCN(C(=O)[C@@H](N)C(C)C)CC2)on1,train,5,0,1,79280
pos,POS-C023254,Cc1cc(CN2CCN(C(=O)c3cn[nH]c3)CC2)no1,train,5,0,1,47430
pos,POS-C023255,Cc1cc(CN2CCN(c3cc(C(F)(F)F)nc(C)n3)CC2)on1,train,8,0,1,458679
pos,POS-C023256,Cc1cc(CN2CCN(c3cccc(F)c3F)CC2)n[nH]1,train,8,0,1,98605
pos,POS-C023258,Cc1cc(CNC(=O)C(C)Oc2cccc(Cl)c2)ncn1,train,8,0,1,92114
pos,POS-C023259,Cc1cc(CNC(=O)C2CC2)cc(N2CCCC2)n1,train,7,0,1,108156
pos,POS-C023260,Cc1cc(CNC(=O)COc2ccc(Cl)cc2)nc(N(C)C)n1,train,8,0,1,137057
pos,POS-C023261,Cc1cc(CNC(=O)COc2ccccc2)nc(N2CCCCC2)n1,train,5,0,1,265399
pos,POS-C023263,Cc1cc(CNC(=O)N2CCCC2c2ccccc2)no1,train,8,0,1,137856
pos,POS-C023265,Cc1cc(CNC(=O)N2CCOC(c3ccccc3Br)C2)on1,train,5,0,1,133112
pos,POS-C023266,Cc1cc(CNC(=O)N[C@@H]2C[C@H]2c2ccc(Cl)c(F)c2)no1,train,5,0,1,89186
pos,POS-C023267,Cc1cc(CNC(=O)Nc2ccc(C(N)=O)cc2)n(C)n1,train,8,0,1,69761
pos,POS-C023270,Cc1cc(CNC(=O)c2cc(-c3cccs3)nn2C)ncn1,train,8,0,1,513178
pos,POS-C023271,Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F,train,3,0,1,544810
pos,POS-C023273,Cc1cc(CNC(=O)c2ccc(F)cc2Cl)nc(N2CCCC2)n1,train,8,0,1,170099
pos,POS-C023275,Cc1cc(CNC(=O)c2sc(C)nc2C)nc(N2CCOCC2)n1,train,7,0,1,520290
pos,POS-C023277,Cc1cc(CN[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)no1,train,8,0,1,293142
pos,POS-C023278,Cc1cc(CNc2ccc(C)c(C#N)n2)cc(N2CCCC2)n1,train,8,0,1,474750
pos,POS-C023280,Cc1cc(CNc2nccc(C(F)(F)F)n2)cc(N2CCCC2)n1,train,6,0,1,462493
pos,POS-C023281,Cc1cc(CNc2nnc(C(F)F)o2)cc(N2CCCC2)n1,train,7,0,1,68169
pos,POS-C023282,Cc1cc(COCC(=O)N(C)c2ccc(Br)cn2)no1,train,8,0,1,41006
pos,POS-C023284,Cc1cc(COCC(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)no1,train,8,0,1,536580
pos,POS-C023285,Cc1cc(COCC(=O)N2CC(C)Oc3ccc(Cl)cc32)no1,train,8,0,1,129578
pos,POS-C023286,Cc1cc(COCC(=O)N2c3ccccc3N(C)CCC2C)no1,train,8,0,1,228099
pos,POS-C023287,Cc1cc(CS(=O)(=O)N2CCN(S(C)(=O)=O)[C@@H](C)C2)on1,train,5,0,1,448515
pos,POS-C023288,Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1,train,8,0,1,394387
pos,POS-C023289,Cc1cc(CSc2ccccc2C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])on1,train,8,0,1,306694
pos,POS-C023290,Cc1cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)O)ccn1,train,8,0,1,455246
pos,POS-C023291,Cc1cc(Cl)c(C(=O)NC2CCN(C3CCN(C)C3=O)CC2)cc1C,train,8,0,1,268105
pos,POS-C023292,Cc1cc(Cl)c(Sc2ccncc2S(N)(=O)=O)c(Cl)c1,train,5,0,1,448936
pos,POS-C023293,Cc1cc(Cl)cc2cc(C(=O)N3Cc4cnn(C)c4C3)[nH]c12,train,5,0,1,122654
pos,POS-C023295,Cc1cc(Cl)cc2sc(N3CCC(C(N)=O)CC3)nc12,train,8,0,1,65373
pos,POS-C023296,Cc1cc(Cl)cc2sc(NC(=O)c3cccs3)nc12,train,8,0,1,54761
pos,POS-C023300,Cc1cc(Cl)ccc1C(=O)NC(C)CC(=O)O,train,5,0,1,26344
pos,POS-C023302,Cc1cc(Cl)ccc1CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1,train,5,0,1,277097
pos,POS-C023303,Cc1cc(Cl)ccc1CN[C@@H]1CCC(=O)N[C@H]1c1ccnn1C,train,5,0,1,182212
pos,POS-C023304,Cc1cc(Cl)ccc1N(CC(=O)NN=C1CCCCCC1)S(=O)(=O)c1ccccc1,train,5,0,1,490611
pos,POS-C023307,Cc1cc(Cl)ccc1NC(=S)N1CCN(c2ncccn2)CC1,train,5,0,1,133600
pos,POS-C023309,Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(N)=O)CC1,train,5,0,1,147745
pos,POS-C023310,Cc1cc(Cl)ccc1OC(C)C(=O)NCc1ccccn1,train,5,0,1,129516
pos,POS-C023311,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1nc(C)c(C)s1,train,8,0,1,95112
pos,POS-C023312,Cc1cc(Cl)ccc1OC(C)C(=O)Nc1nnc(-c2cccs2)s1,train,8,0,1,120035
pos,POS-C023314,Cc1cc(Cl)ccc1OCC(=O)Nc1cn[nH]c1C1CCNC1,train,5,0,1,137008
pos,POS-C023317,Cc1cc(Cl)ccc1OCCCC(=O)NCc1cccnc1,train,8,0,1,174007
pos,POS-C023318,Cc1cc(Cl)ccc1OCCCC(=O)NN1CCOCC1,train,8,0,1,107732
pos,POS-C023319,Cc1cc(Cl)ccc1OCCNC(=O)c1cccs1,train,4,0,1,60574
pos,POS-C023320,Cc1cc(Cl)ccc1OCCOCCN1CCC(C)CC1,train,8,0,1,195375
pos,POS-C023321,Cc1cc(Cn2c(=O)n(Cc3cnc(C)s3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1,train,8,0,1,356465
pos,POS-C023323,Cc1cc(F)c(C(=O)N2CCN3C(=O)CCC3C2)cc1F,train,8,0,1,92430
pos,POS-C023324,Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1,train,4,0,1,365283
pos,POS-C023325,Cc1cc(F)c(C(=O)O)cc1-n1cnc(C2CC2)c1,train,6,0,1,59397
pos,POS-C023327,Cc1cc(F)c(S(=O)(=O)NC2CCCCNC2=O)cc1F,train,8,0,1,45035
pos,POS-C023328,Cc1cc(F)c(S(=O)(=O)Nc2nnc(C3CC3)o2)cc1F,train,5,0,1,22447
pos,POS-C023329,Cc1cc(F)c2ncc(C(=O)O)cc2c1,train,7,0,1,20051
pos,POS-C023330,Cc1cc(F)cc(-n2cc(C(=O)O)nn2)c1,train,5,0,1,7874
pos,POS-C023331,Cc1cc(F)cc(C(=O)NC2(C(=O)O)CC2)c1,train,5,0,1,23945
pos,POS-C023332,Cc1cc(F)cc(C(=O)NC2(C(=O)O)CCC2)c1,train,8,0,1,41862
pos,POS-C023333,Cc1cc(F)cc(C(=O)NC2CCCC2CN)c1,train,5,0,1,73239
pos,POS-C023334,Cc1cc(F)cc(NC(=O)NC2CCN(CC(=O)O)CC2)c1,train,8,0,1,105593
pos,POS-C023335,Cc1cc(F)cc(S(=O)(=O)N2CCC(C(=O)N3CCCC3)C2)c1,train,8,0,1,145166
pos,POS-C023338,Cc1cc(F)cc2c1CN(S(=O)(=O)c1ccc3[nH]c(=O)ccc3c1)CC2,train,5,0,1,243480
pos,POS-C023340,Cc1cc(F)ccc1-c1nc(C(C)(C)C(=O)O)cs1,train,8,0,1,61352
pos,POS-C023341,Cc1cc(F)ccc1-n1cc(C(=O)NCC2CCCO2)nn1,train,8,0,1,95823
pos,POS-C023342,Cc1cc(F)ccc1-n1cc(C(=O)O)nn1,train,5,0,1,7893
pos,POS-C023344,Cc1cc(F)ccc1-n1ccc(C(=O)O)n1,train,6,0,1,504986
pos,POS-C023345,Cc1cc(F)ccc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O,train,5,0,1,472352
pos,POS-C023346,Cc1cc(F)ccc1C(=O)NCC(C)(C)C(=O)O,train,5,0,1,507809
pos,POS-C023347,Cc1cc(F)ccc1C(O)Cn1cc(CN2CCCC2=O)nn1,train,8,0,1,462982
pos,POS-C023349,Cc1cc(F)ccc1Cn1cc(C2CCCNC2)nn1,train,8,0,1,102497
pos,POS-C023350,Cc1cc(F)ccc1NC(=O)c1ccc(N2CCCC2)nn1,train,8,0,1,517264
pos,POS-C023351,Cc1cc(F)ccc1NC(=O)c1ccc2nccn2c1,train,7,0,1,83683
pos,POS-C023354,Cc1cc(F)ccc1S(=O)(=O)N1CCC(Oc2ccncn2)C1,train,5,0,1,93003
pos,POS-C023355,Cc1cc(F)ccc1S(=O)(=O)N1CCCC(c2cnn(C)c2)C1,train,8,0,1,141954
pos,POS-C023356,Cc1cc(F)ccc1S(=O)(=O)NC1CCN(C2CCOCC2)C1,train,8,0,1,464205
pos,POS-C023357,Cc1cc(F)ccc1S(=O)(=O)NCCn1nc(-c2cccnc2)cc1C,train,8,0,1,213308
pos,POS-C023358,Cc1cc(F)ccc1S(=O)(=O)NCc1cccnc1-c1ccco1,train,7,0,1,161946
pos,POS-C023359,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C(=O)C(C)(C)C)CC2,train,5,0,1,289054
pos,POS-C023360,Cc1cc(F)ccc1S(=O)(=O)Nc1ccc2c(c1)N(C)C(=O)C(C)(C)CO2,train,8,0,1,255368
pos,POS-C023361,Cc1cc(F)ccc1S(=O)(=O)Nc1ccn2nccc2c1,train,8,0,1,57887
pos,POS-C023362,Cc1cc(F)ccc1[C@@H](C)NC(=O)Nc1ccc(C(=O)N(C)C)cn1,train,8,0,1,220630
pos,POS-C023365,Cc1cc(F)cnc1C(=O)N1CCN(c2ncccn2)CC1,train,8,0,1,93079
pos,POS-C023367,Cc1cc(F)cnc1C(=O)NCc1ccnc(N2CCOCC2)c1,train,8,0,1,174954
pos,POS-C023368,Cc1cc(F)cnc1C(=O)Nc1nc(C)c(C(=O)N(C)C)s1,train,13,0,1,63827
pos,POS-C023371,Cc1cc(I)cnc1NC(=O)CSc1ccc(Cl)cc1,train,8,0,1,57214
pos,POS-C023372,Cc1cc(N(C)C)ccc1-c1nc2ccc(-c3nc4ccc(N5CCN(C)CC5)cc4[nH]3)cc2[nH]1,train,4,0,1,399136
pos,POS-C023373,Cc1cc(N(C)C)n2nc(-c3ccc(Cl)cc3)c(C)c2n1,train,8,0,1,517067
pos,POS-C023374,Cc1cc(N(C)C)nc(CNC(=O)Nc2ccccc2F)n1,train,8,0,1,458713
pos,POS-C023382,Cc1cc(N(C)C)nc(N2CCN(c3nccnc3C)CC2)n1,train,8,0,1,151803
pos,POS-C023383,Cc1cc(N(C)C)nc(N2CCN(c3nnc(C)s3)CC2)n1,train,9,0,1,77477
pos,POS-C023384,Cc1cc(N(C)C)nc(NCCNC(=O)Cc2ccc(Cl)cc2)n1,train,8,0,1,185962
pos,POS-C023385,Cc1cc(N(C)C)nc(NCCNC(=O)Nc2ccc(C)c(C)c2)n1,train,8,0,1,531888
pos,POS-C023386,Cc1cc(N(C)C)nc(NCCNC(=O)c2cnccn2)n1,train,16,0,2,74469
pos,POS-C023387,Cc1cc(N(C)C2CCN(C(=O)CCc3ccccc3)CC2)ncn1,train,8,0,1,540225
pos,POS-C023389,Cc1cc(N(C)C2CCN(CC(=O)N3CCOCC3)CC2)ncn1,train,8,0,1,471709
pos,POS-C023390,Cc1cc(N(C)C2CCN(S(=O)(=O)C(C)C)CC2)ncn1,train,16,0,1,79363
pos,POS-C023391,Cc1cc(N(C)C2CN(c3ccc4nncn4n3)C2)c2ccccc2n1,train,5,0,1,250482
pos,POS-C023392,Cc1cc(N(C)C2CN(c3ccccn3)C2)n2nc(C)cc2n1,train,8,0,1,181550
pos,POS-C023393,Cc1cc(N(C)C2CN(c3nc(C(C)C)c(F)c(=O)[nH]3)C2)n2nccc2n1,train,5,0,1,475122
pos,POS-C023395,Cc1cc(N)c(OC(C)C)cc1C1CCN(C(=O)OC(C)(C)C)CC1,train,5,0,1,301832
pos,POS-C023396,Cc1cc(N)c(OC(C)C)cc1C1CCNCC1,train,5,0,1,113477
pos,POS-C023397,Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21,train,13,0,2,528401
pos,POS-C023398,Cc1cc(N)n(-c2nc(C)nc3sc4c(c23)CCC(C)C4)n1,train,4,0,1,140481
pos,POS-C023399,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(C)c2C)n1,train,7,0,1,523407
pos,POS-C023400,Cc1cc(N)n(-c2ncnc3c2cnn3-c2cccc(Cl)c2)n1,train,1,0,1,456029
pos,POS-C023401,Cc1cc(N)n(-c2ncnc3scc(-c4ccccc4)c23)n1,train,8,0,1,119582
pos,POS-C023402,Cc1cc(N)nc(NCCc2c[nH]c3ccccc23)n1,train,8,0,1,97233
pos,POS-C023403,Cc1cc(N)nc(Nc2ccc(Nc3ccccc3)cc2)n1,train,6,0,1,467580
pos,POS-C023405,Cc1cc(N2C(=O)C3CCC(c4ccccc4)CC3C2=O)no1,train,5,0,1,210174
pos,POS-C023406,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,6,0,1,402804
pos,POS-C023407,Cc1cc(N2C(=O)[C@@H]3CC[C@@H](c4ccccc4)N3C2=O)sn1,train,8,0,1,123995
pos,POS-C023410,Cc1cc(N2C3CCC2CC2(C3)CN(C)C(=O)CO2)n2ncnc2n1,train,10,0,2,189077
pos,POS-C023411,Cc1cc(N2CC(C(=O)O)CC2=O)ccc1F,train,8,0,1,23932
pos,POS-C023412,Cc1cc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)n2ncnc2n1,train,8,0,1,76212
pos,POS-C023413,Cc1cc(N2CC(Cn3cc(Br)cn3)C2)n2ncnc2n1,train,8,0,1,41109
pos,POS-C023415,Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)n2nccc2n1,train,8,0,1,509684
pos,POS-C023416,Cc1cc(N2CC(O)(c3cnnn3C)C2)nc(-c2ccccn2)n1,train,8,0,1,132275
pos,POS-C023418,Cc1cc(N2CC(n3c(C)nc4ccccc43)C2)n2ncnc2n1,train,8,0,1,523422
pos,POS-C023419,Cc1cc(N2CC(n3c(C4CC4)nc4ccccc43)C2)n2nccc2n1,train,8,0,1,283551
pos,POS-C023420,Cc1cc(N2CC(n3cnc4ccccc43)C2)nc(C2CC2)n1,train,8,0,1,214460
pos,POS-C023421,Cc1cc(N2CC3C(=O)N(Cc4ccccc4)C(=O)C3C2)n2nccc2n1,train,5,0,1,280605
pos,POS-C023422,Cc1cc(N2CC3C(=O)N(c4ccccc4)C(=O)C3C2)nc(C2CC2)n1,train,8,0,1,283230
pos,POS-C023423,Cc1cc(N2CC3CN(C(=O)C4CCCC4)CC3C2)ncn1,train,8,0,1,193245
pos,POS-C023425,Cc1cc(N2CC3CN(C(=O)OC(C)(C)C)CC3C2)ncn1,train,8,0,1,152819
pos,POS-C023426,Cc1cc(N2CC3CN(C(=O)c4ccncc4F)CC3C2)ncn1,train,6,0,1,171178
pos,POS-C023427,Cc1cc(N2CC3CN(Cc4ccccc4)CC3C2)n2nc(C)cc2n1,train,8,0,1,320371
pos,POS-C023429,Cc1cc(N2CC3CN(c4nccs4)CC3C2)n2nc(C)cc2n1,train,6,0,1,469660
pos,POS-C023430,Cc1cc(N2CC3CN(c4ncnc5nc[nH]c45)CC3C2)ncn1,train,5,0,1,136194
pos,POS-C023431,Cc1cc(N2CC3COCC(C2)O3)nc(-c2cccnc2)n1,train,8,0,1,462646
pos,POS-C023432,Cc1cc(N2CCC(C(=O)NC(C)(C)C)C2)n2ncnc2n1,train,6,0,1,111468
pos,POS-C023433,Cc1cc(N2CCC(C)(O)CC2)nc(C(C)N2CCC(C)(O)CC2)n1,train,8,0,1,272907
pos,POS-C023434,Cc1cc(N2CCC(C)CC2)n2nc(-c3ccc(Cl)cc3)nc2n1,train,3,0,1,530029
pos,POS-C023435,Cc1cc(N2CCC(C)CC2)n2nc(CN3CCCC(C)C3)nc2n1,train,8,0,1,272420
pos,POS-C023436,Cc1cc(N2CCC(CNC(=O)C(C)(C)Oc3ccc(Cl)cc3)CC2)ccn1,train,8,0,1,546230
pos,POS-C023439,Cc1cc(N2CCC(CNC(=O)CSC3CCCC3)CC2)ccn1,train,7,0,1,272029
pos,POS-C023443,Cc1cc(N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)n2ncnc2n1,train,5,0,1,343702
pos,POS-C023446,Cc1cc(N2CCC(COc3ncnc(C)c3C)CC2)ncn1,train,8,0,1,190980
pos,POS-C023449,Cc1cc(N2CCC(N(C)C(=O)COC(F)F)CC2)nc(C(C)C)n1,train,6,0,1,195383
pos,POS-C023450,Cc1cc(N2CCC(N(C)S(=O)(=O)C3CC3)C2)n2nc(C)cc2n1,train,8,0,1,151624
pos,POS-C023451,Cc1cc(N2CCC(N(C)S(=O)(=O)Cc3ccccc3)C2)n2nc(C)cc2n1,train,8,0,1,295517
pos,POS-C023452,Cc1cc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)ncn1,train,6,0,1,146671
pos,POS-C023453,Cc1cc(N2CCC(N3CC(CO)OC(C)(C)C3)C2=O)n(C)n1,train,8,0,1,154377
pos,POS-C023455,Cc1cc(N2CCC(NC(=O)C(Oc3ccccc3)c3ccccc3)CC2)n[nH]1,train,8,0,1,355994
pos,POS-C023456,Cc1cc(N2CCC(NC(=O)Nc3ccc(F)cc3)C2=O)ccc1F,train,5,0,1,528602
pos,POS-C023457,Cc1cc(N2CCC(NC(=O)c3cc4ccccc4o3)CC2)nc(C)n1,train,8,0,1,287598
pos,POS-C023459,Cc1cc(N2CCC(NC(=O)c3cnc(N(C)C)cn3)C2=O)n(C)n1,train,7,0,1,146995
pos,POS-C023460,Cc1cc(N2CCC(Oc3ccc(C(F)(F)F)cn3)C2)ccn1,train,8,0,1,516748
pos,POS-C023462,Cc1cc(N2CCC(Oc3ncccc3F)CC2)nc(CO)n1,train,8,0,1,462950
pos,POS-C023463,Cc1cc(N2CCC(c3ccc4cccnc4n3)CC2)n2ncnc2n1,train,8,0,1,250453
pos,POS-C023464,Cc1cc(N2CCCC(C(=O)N3CCSCC3)C2)nc(C)n1,train,4,0,1,153026
pos,POS-C023465,Cc1cc(N2CCCC(COc3ncccn3)C2)n2nccc2n1,train,8,0,1,525147
pos,POS-C023466,Cc1cc(N2CCCC(N(C)S(C)(=O)=O)C2)n2nccc2n1,train,8,0,1,77218
pos,POS-C023467,Cc1cc(N2CCCC(N3CCCC3)C2)n2nc(C(F)(F)F)nc2n1,train,7,0,1,145062
pos,POS-C023468,Cc1cc(N2CCCC(NC(=O)N(C)Cc3cnc(N(C)C)nc3)C2)n(C)n1,train,8,0,1,272438
pos,POS-C023469,Cc1cc(N2CCCC(NC(=O)c3cnc4c(cnn4C(C)C)c3)C2=O)n(C)n1,train,8,0,1,295776
pos,POS-C023470,Cc1cc(N2CCCC(NS(=O)(=O)C3CC3)C2)nc(C)n1,train,6,0,1,78165
pos,POS-C023471,Cc1cc(N2CCCC2)n2nc(CN3CCCCC3C)nc2n1,train,8,0,1,196098
pos,POS-C023472,Cc1cc(N2CCCC2)n2ncc(-c3ccccc3Cl)c2n1,train,11,0,2,166345
pos,POS-C023473,Cc1cc(N2CCCC2)nc(CNC(=O)Cc2ccc(F)cc2)n1,train,8,0,1,530343
pos,POS-C023475,Cc1cc(N2CCCC2)nc(CNC(=O)c2sc(C)nc2C)n1,train,8,0,1,146958
pos,POS-C023476,Cc1cc(N2CCCC2)nc(N2CCN(CC(=O)N3CCN(c4ccccc4)CC3)CC2)n1,train,8,0,1,382218
pos,POS-C023477,Cc1cc(N2CCCC2)nc(N2CCN(Cc3cccnc3)CC2)n1,train,8,0,1,536231
pos,POS-C023478,Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1,train,5,0,1,545490
pos,POS-C023481,Cc1cc(N2CCCCC2C)n2nc(-c3ccccc3)nc2n1,train,7,0,1,474799
pos,POS-C023483,Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)n(-c2ccccc2)n1,train,8,0,1,269176
pos,POS-C023484,Cc1cc(N2CCN(C(=O)[C@H]3CC3(C)C)CC2)nc(C(C)C)n1,train,8,0,1,236898
pos,POS-C023486,Cc1cc(N2CCN(C(=O)c3cccnc3N(C)C)CC2)nc(C(C)C)n1,train,8,0,1,299549
pos,POS-C023487,Cc1cc(N2CCN(C(=O)c3ccnn3C)CC2)nc(C(C)C)n1,train,5,0,1,193519
pos,POS-C023488,Cc1cc(N2CCN(C(=O)c3cn[nH]c3C(C)(C)C)CC2)nc(C(C)C)n1,train,6,0,1,301201
pos,POS-C023489,Cc1cc(N2CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)CC2)nc(C(C)C)n1,train,6,0,1,325938
pos,POS-C023492,Cc1cc(N2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)nc(C2CC2)n1,train,6,0,1,476019
pos,POS-C023493,Cc1cc(N2CCN(CCO)CC2)n2nc(C(F)(F)F)c(-c3ccccc3)c2n1,train,8,0,1,286420
pos,POS-C023494,Cc1cc(N2CCN(Cc3ccccc3)C(=O)C2)n2ncnc2n1,train,7,0,1,173291
pos,POS-C023495,Cc1cc(N2CCN(Cc3ccncc3)CC2)nc(N(C)C)n1,train,8,0,1,526513
pos,POS-C023499,Cc1cc(N2CCN([C@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)CC2)n(-c2ccccc2)n1,train,16,0,2,371894
pos,POS-C023501,Cc1cc(N2CCN(c3ccc(F)cc3)CC2)nc2cc(O)ccc12,train,8,0,1,281871
pos,POS-C023502,Cc1cc(N2CCN(c3ccc(N(C)C)nn3)CC2)nc(C)n1,train,8,0,1,151795
pos,POS-C023503,Cc1cc(N2CCN(c3ccc4nncn4n3)CC2)nc(C)n1,train,8,0,1,101473
pos,POS-C023504,Cc1cc(N2CCN(c3cnccc3C#N)CC2)nc(N2CCCC2)n1,train,6,0,1,263111
pos,POS-C023505,Cc1cc(N2CCN(c3nc(C)nc(C)c3C)CC2)n2ncnc2n1,train,8,0,1,189203
pos,POS-C023506,Cc1cc(N2CCN(c3nc4ccccc4nc3C)CC2)nc(N2CCCC2)n1,train,6,0,1,342587
pos,POS-C023507,Cc1cc(N2CCN(c3ncc(F)cn3)CC2)n2nccc2n1,train,8,0,1,93129
pos,POS-C023508,Cc1cc(N2CCN(c3nccc4ccccc34)CC2)nc(C)n1,train,8,0,1,534465
pos,POS-C023510,Cc1cc(N2CCN(c3ncnc4[nH]ncc34)CC2)nc(C2CC2)n1,train,8,0,1,181796
pos,POS-C023511,Cc1cc(N2CCN(c3ncnc4cc[nH]c34)CC2)n2nccc2n1,train,8,0,1,173532
pos,POS-C023513,Cc1cc(N2CCNCC2)n(-c2ccccc2)n1,train,8,0,1,71941
pos,POS-C023514,Cc1cc(N2CCOC(C(=O)N3CCOCC3)C2)n2nc(C)cc2n1,train,5,0,1,191488
pos,POS-C023515,Cc1cc(N2CCOC(C(=O)N3CCSCC3)C2)n2ncnc2n1,train,5,0,1,107349
pos,POS-C023518,Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1,train,18,0,1,344783
pos,POS-C023519,Cc1cc(N2CCOCC2)nc(CNC(=O)Nc2ccccc2F)n1,train,8,0,1,179517
pos,POS-C023520,Cc1cc(N2CCOCC2)nc(CNC(=O)c2cccs2)n1,train,8,0,1,100323
pos,POS-C023522,Cc1cc(N2CCOCC2)nc(N2CCN(c3ccn4nccc4n3)CC2)n1,train,8,0,1,266133
pos,POS-C023523,Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCCCC3)cc12,train,5,0,1,322880
pos,POS-C023525,Cc1cc(N2C[C@H]3OC(=O)N(C4CCN(C(C)C)CC4)[C@H]3C2)ncn1,train,5,0,1,236329
pos,POS-C023527,Cc1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O,train,15,0,1,208019
pos,POS-C023528,Cc1cc(N=Nc2ccc3c(c2)CCC(=O)N3)c(N)cc1O,train,5,0,1,127942
pos,POS-C023529,Cc1cc(NC(=O)C(C)N2CCCC(C(C)O)C2)ccc1Br,train,8,0,1,194040
pos,POS-C023530,Cc1cc(NC(=O)C(C)n2nc(-c3ccc(F)cc3)ccc2=O)on1,train,5,0,1,162062
pos,POS-C023531,Cc1cc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)n[nH]1,train,8,0,1,505392
pos,POS-C023533,Cc1cc(NC(=O)C(c2ccccc2)c2ccccc2)n(C(C)C)n1,train,8,0,1,315581
pos,POS-C023534,Cc1cc(NC(=O)C2(C(=O)O)CC2)ccn1,train,5,0,1,13435
pos,POS-C023535,Cc1cc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)n(-c2nc(=O)cc(C)[nH]2)n1,train,5,0,1,312440
pos,POS-C023536,Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1,train,5,0,1,59658
pos,POS-C023537,Cc1cc(NC(=O)C2CC=CC2)ccc1C(=O)O,train,8,0,1,64857
pos,POS-C023538,Cc1cc(NC(=O)C2CCC(C)(C)O2)n(-c2ccc(Cl)cc2)n1,train,8,0,1,178428
pos,POS-C023540,Cc1cc(NC(=O)C2CCCC2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1,train,5,0,1,283385
pos,POS-C023541,Cc1cc(NC(=O)C2CCN(C(=O)c3ccccc3F)CC2)no1,train,5,0,1,171060
pos,POS-C023543,Cc1cc(NC(=O)C2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)n(C(C)C)n1,train,8,0,1,189489
pos,POS-C023544,Cc1cc(NC(=O)C2OC(C)CC2C)cc2[nH]ncc12,train,8,0,1,102653
pos,POS-C023545,Cc1cc(NC(=O)C2c3ccccc3Oc3ccccc32)n(-c2nc(=O)c3c([nH]2)CCC3)n1,train,5,0,1,374197
pos,POS-C023546,Cc1cc(NC(=O)CC(C)(C)C)ccc1N1CCCCC1=O,train,7,0,1,234775
pos,POS-C023548,Cc1cc(NC(=O)CCCOc2ccc(Cl)cc2C)no1,train,5,0,1,513606
pos,POS-C023552,Cc1cc(NC(=O)CN2C(=O)c3ccccc3C2=O)c2cc(Br)ccc2n1,train,5,0,1,273902
pos,POS-C023553,Cc1cc(NC(=O)CN2CC(C)CC(C)C2)nc2c1c(=O)oc1ccccc12,train,5,0,1,339499
pos,POS-C023555,Cc1cc(NC(=O)CN2CCCC(CN3CCCCCC3)C2)n(C)n1,train,8,0,1,273074
pos,POS-C023556,Cc1cc(NC(=O)CN2CCN(CC(O)C3CC3)CC2)no1,train,8,0,1,460432
pos,POS-C023558,Cc1cc(NC(=O)CN2CCc3[nH]c4c(C)c(C)ccc4c(=O)c3C2)ccc1F,train,8,0,1,353295
pos,POS-C023560,Cc1cc(NC(=O)CNc2ccc(F)c(C(N)=O)c2)no1,train,5,0,1,40212
pos,POS-C023561,Cc1cc(NC(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)no1,train,8,0,1,93944
pos,POS-C023563,Cc1cc(NC(=O)COc2ccc(Cl)cc2Cl)n(C)n1,train,8,0,1,507174
pos,POS-C023564,Cc1cc(NC(=O)COc2ccc3ccccc3c2)ccc1N1CCCCC1=O,train,5,0,1,365362
pos,POS-C023565,Cc1cc(NC(=O)COc2cccc3c(=O)n(C)ccc23)no1,train,5,0,1,124410
pos,POS-C023566,Cc1cc(NC(=O)CSc2ccc(C(C)(C)C)cc2)no1,train,8,0,1,142350
pos,POS-C023567,Cc1cc(NC(=O)CSc2nc3c(cc2C#N)CCCCC3)no1,train,5,0,1,172419
pos,POS-C023568,Cc1cc(NC(=O)CSc2nc3cc(C)c(C)cc3[nH]2)no1,train,16,0,2,94105
pos,POS-C023570,Cc1cc(NC(=O)CSc2ncnn2-c2ccccc2)no1,train,8,0,1,59785
pos,POS-C023571,Cc1cc(NC(=O)CSc2nnc(-c3ccc(O)cc3)n2C)no1,train,8,0,1,91362
pos,POS-C023575,Cc1cc(NC(=O)CSc2nnnn2-c2ccccc2F)no1,train,5,0,1,37100
pos,POS-C023576,Cc1cc(NC(=O)Cc2ccc(F)c(Cl)c2)n(C2CCCCC2)n1,train,8,0,1,220026
pos,POS-C023577,Cc1cc(NC(=O)Cc2ccc(F)cc2)n(-c2nc(=O)c(C)c(C)[nH]2)n1,train,8,0,1,209799
pos,POS-C023578,Cc1cc(NC(=O)Cn2cccnc2=O)ccc1F,train,8,0,1,38268
pos,POS-C023580,Cc1cc(NC(=O)Cn2cnc3sc4c(c3c2=O)CCC4)no1,train,5,0,1,88465
pos,POS-C023584,Cc1cc(NC(=O)Cn2nc3n(c2=O)CCCCC3)n(Cc2ccccc2)n1,train,8,0,1,293630
pos,POS-C023585,Cc1cc(NC(=O)N(Cc2ccccn2)CC(C)C)cc(C)n1,train,8,0,1,476072
pos,POS-C023588,Cc1cc(NC(=O)N2CCC(c3ccccc3C)C2)no1,train,5,0,1,137811
pos,POS-C023590,Cc1cc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n(C)n1,train,8,0,1,452488
pos,POS-C023592,Cc1cc(NC(=O)N2CCCC(c3cn[nH]c3)C2)cn2ccnc12,train,8,0,1,525109
pos,POS-C023593,Cc1cc(NC(=O)N2CCCC2c2cccnc2)n(C)n1,train,8,0,1,103670
pos,POS-C023594,Cc1cc(NC(=O)N2CCOC(c3ccc(Cl)c(Cl)c3)C2)n(C)n1,train,5,0,1,133187
pos,POS-C023595,Cc1cc(NC(=O)N2CCOC3(CCCOC3)C2)n(-c2ccccn2)n1,train,8,0,1,229487
pos,POS-C023597,Cc1cc(NC(=O)N2CCn3nc(C(F)(F)F)cc3C2)cc(C)n1,train,8,0,1,92693
pos,POS-C023598,Cc1cc(NC(=O)NC2(C)CCS(=O)(=O)C2)nn1-c1ccccc1,train,8,0,1,143887
pos,POS-C023599,Cc1cc(NC(=O)NC2C3CCOC3C23CCCC3)cn2ccnc12,train,8,0,1,265128
pos,POS-C023600,Cc1cc(NC(=O)NC2CC(C)(C)OC2(C)C)ccn1,train,7,0,1,112328
pos,POS-C023602,Cc1cc(NC(=O)NC2CC3(CCCC3)Oc3ccccc32)n(C)n1,train,8,0,1,265181
pos,POS-C023606,Cc1cc(NC(=O)NCc2ccc(F)c(F)c2)nn1-c1ccccc1,train,8,0,1,203434
pos,POS-C023608,Cc1cc(NC(=O)Nc2ccc(Cn3ccnc3)cc2)nn1C,train,5,0,1,518287
pos,POS-C023609,Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccc2)n1,train,8,0,1,159157
pos,POS-C023610,Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1,train,10,0,1,245115
pos,POS-C023611,Cc1cc(NC(=O)Nc2ccccc2)ccc1NC(=O)c1ccccc1,train,8,0,1,307087
pos,POS-C023612,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C(C)C)no1,train,5,0,1,183390
pos,POS-C023614,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,train,5,0,1,481775
pos,POS-C023615,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(Br)c2)no1,train,5,0,1,277062
pos,POS-C023616,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccc(F)c2)no1,train,5,0,1,481765
pos,POS-C023618,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Br)no1,train,5,0,1,277067
pos,POS-C023619,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,train,5,0,1,537580
pos,POS-C023620,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2F)no1,train,5,0,1,481770
pos,POS-C023621,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccco2)no1,train,5,0,1,207588
pos,POS-C023622,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2c(C)noc2C)no1,train,5,0,1,219344
pos,POS-C023624,Cc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)no1,train,16,0,2,119432
pos,POS-C023625,Cc1cc(NC(=O)c2cc(-c3ccccc3)on2)n(-c2ccccc2)n1,train,5,0,1,275728
pos,POS-C023626,Cc1cc(NC(=O)c2cc(Br)ccc2Cl)no1,train,5,0,1,19727
pos,POS-C023628,Cc1cc(NC(=O)c2cc3ccccc3o2)n(-c2nc3ccccc3s2)n1,train,5,0,1,274141
pos,POS-C023629,Cc1cc(NC(=O)c2ccc(Br)cc2)cc2c1OCCO2,train,5,0,1,515758
pos,POS-C023631,Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)n(C)n1,train,8,0,1,72472
pos,POS-C023632,Cc1cc(NC(=O)c2ccc3c(c2)OCCO3)n(C(C)C)n1,train,8,0,1,138690
pos,POS-C023633,Cc1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CCCC1=O,train,5,0,1,246630
pos,POS-C023635,Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2)n(-c2nc(=O)cc(C)[nH]2)n1,train,7,0,1,159346
pos,POS-C023636,Cc1cc(NC(=O)c2cccc(F)c2)sc1C(=O)N1CC(C2CCOCC2)C1,train,8,0,1,542427
pos,POS-C023637,Cc1cc(NC(=O)c2cccc(I)c2)no1,train,4,0,1,20812
pos,POS-C023639,Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F,train,5,0,1,529547
pos,POS-C023641,Cc1cc(NC(=O)c2ccccc2Cl)n(-c2nc(=O)c(C)c(C)[nH]2)n1,train,8,0,1,163578
pos,POS-C023642,Cc1cc(NC(=O)c2ccccc2I)no1,train,8,0,1,20816
pos,POS-C023643,Cc1cc(NC(=O)c2cccn(Cc3ccccc3C)c2=O)c2ccccc2n1,train,8,0,1,362988
pos,POS-C023644,Cc1cc(NC(=O)c2cccn(Cc3ccccc3F)c2=O)no1,train,8,0,1,159497
pos,POS-C023646,Cc1cc(NC(=O)c2ccco2)c(C)cc1I,train,5,0,1,38427
pos,POS-C023647,Cc1cc(NC(=O)c2ccco2)c2cc(Br)ccc2n1,train,8,0,1,81998
pos,POS-C023648,Cc1cc(NC(=O)c2ccco2)ccc1-c1cc2ccccc2oc1=O,train,8,0,1,485531
pos,POS-C023649,Cc1cc(NC(=O)c2ccco2)sc1C(=O)NC(C(=O)Nc1cn[nH]c1)c1ccccc1,train,5,0,1,330759
pos,POS-C023650,Cc1cc(NC(=O)c2ccncc2)ccc1NC(=O)c1ccccc1,train,8,0,1,276689
pos,POS-C023651,Cc1cc(NC(=O)c2ccoc2C)ccc1C(=O)O,train,8,0,1,59932
pos,POS-C023652,Cc1cc(NC(=O)c2ccsc2)ccc1N1CCCC1=O,train,13,0,2,126920
pos,POS-C023654,Cc1cc(NC(=O)c2cncc(-c3cnn(C)c3)c2)ccn1,train,8,0,1,124704
pos,POS-C023657,Cc1cc(NC(=O)c2ncnc(C)c2C)ccc1Br,train,5,0,1,60058
pos,POS-C023659,Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnc2n1CCC2,train,8,0,1,351453
pos,POS-C023660,Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnn2c1CCC2,train,5,0,1,351461
pos,POS-C023661,Cc1cc(NC(=O)c2nn(C)c3ccccc23)ccc1NC(=O)c1cnn2cccnc12,train,5,0,1,546800
pos,POS-C023662,Cc1cc(NC(=O)c2nn(C)cc2Cl)nn1Cc1ccc(Cl)cc1,train,13,0,1,122397
pos,POS-C023663,Cc1cc(NC(=O)c2sc3nc(C)c(C)c(C)c3c2N)no1,train,10,0,2,94113
pos,POS-C023665,Cc1cc(NC2CCCC2)n2nc(C)c(-c3ccccc3)c2n1,train,8,0,1,534895
pos,POS-C023666,Cc1cc(NC2CCN(C(=O)Nc3ccc(C)c(C)c3)CC2)ncn1,train,8,0,1,267587
pos,POS-C023667,Cc1cc(NC2CCN(C(=O)c3c(F)cccc3F)CC2)ncn1,train,8,0,1,170612
pos,POS-C023668,Cc1cc(NC2CCN(C3CCOCC3)C2)n2ncnc2n1,train,8,0,1,111421
pos,POS-C023670,Cc1cc(NC2CCN(c3ccccn3)C2)ncn1,train,5,0,1,69606
pos,POS-C023672,Cc1cc(NC2CCNCC2)ncn1,train,8,0,1,5349
pos,POS-C023673,Cc1cc(NC2CN(c3cc(C(F)(F)F)ccn3)C2)ncn1,train,8,0,1,61115
pos,POS-C023675,Cc1cc(NC2CN(c3nnc(C)s3)C2)nc(C2CC2)n1,train,8,0,1,510618
pos,POS-C023676,Cc1cc(NCC(=O)O)ncn1,train,8,0,1,434368
pos,POS-C023677,Cc1cc(NCCCN(C)C)c2ccc3c(ccc4c(NCCCN(C)C)cc(C)nc43)c2n1,train,6,0,1,400746
pos,POS-C023678,Cc1cc(NCCCN2CCOCC2)nc(C)n1,train,8,0,1,52951
pos,POS-C023679,Cc1cc(NCCN2CCOC(C)(C)C2)nc(C)n1,train,8,0,1,79214
pos,POS-C023680,Cc1cc(NCCOCCO)n2nc(-c3ccc(Cl)cc3)c(C)c2n1,train,5,0,1,220210
pos,POS-C023681,Cc1cc(NCCc2ccccc2)cc(=O)n1CCc1ccccc1,train,8,0,1,337363
pos,POS-C023683,Cc1cc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(C#N)cn1,train,8,0,1,525101
pos,POS-C023684,Cc1cc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)nc(C2CC2)n1,train,8,0,1,107170
pos,POS-C023685,Cc1cc(NCc2cc(-c3ccco3)cs2)n2ncnc2n1,train,8,0,1,86321
pos,POS-C023686,Cc1cc(NCc2ccc(-c3ccoc3)cc2)n2ncnc2n1,train,8,0,1,162719
pos,POS-C023687,Cc1cc(NCc2ccc(C(F)(F)F)cc2)n2ncnc2n1,train,7,0,1,57737
pos,POS-C023690,Cc1cc(NCc2cccnc2)n2ncc(-c3ccc(Cl)cc3)c2n1,train,8,0,1,240978
pos,POS-C023691,Cc1cc(NCc2cccs2)ccc1NC(=O)c1ccco1,train,8,0,1,164648
pos,POS-C023693,Cc1cc(NCc2nnc(-c3ccccc3)n2C)nc(C)n1,train,8,0,1,136045
pos,POS-C023694,Cc1cc(NNC(=O)OCc2ccccc2)c2ccccc2n1,train,9,0,1,207018
pos,POS-C023695,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,train,13,0,1,26930
pos,POS-C023697,Cc1cc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)no1,train,5,0,1,64354
pos,POS-C023698,Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C3CC3)cc2)no1,train,5,0,1,64349
pos,POS-C023699,Cc1cc(NS(=O)(=O)c2cccc(C(=O)N3CCOCC(C)C3)c2)no1,train,8,0,1,525639
pos,POS-C023700,Cc1cc(NS(=O)(=O)c2cnn(C)c2)n(-c2ccccc2)n1,train,8,0,1,64478
pos,POS-C023701,Cc1cc(N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)ncc1C#N,train,8,0,1,211318
pos,POS-C023702,Cc1cc(Nc2c(C)nn(C)c2C)nc(-c2cccnc2)n1,train,8,0,1,136053
pos,POS-C023703,Cc1cc(Nc2cc(Cl)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1,train,5,0,1,56350
pos,POS-C023704,Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1,train,8,0,1,181639
pos,POS-C023707,Cc1cc(Nc2ccc(C(N)=O)cc2)nc(-n2nc(C)cc2C)n1,train,7,0,1,173212
pos,POS-C023708,Cc1cc(Nc2ccc(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1,train,5,0,1,366924
pos,POS-C023709,Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1,train,5,0,1,391102
pos,POS-C023710,Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1,train,4,0,1,57842
pos,POS-C023711,Cc1cc(Nc2ccccc2)nc(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)n1,train,8,0,1,335529
pos,POS-C023712,Cc1cc(Nc2ccccc2C(=O)O)nc(N2CCOCC2)n1,train,8,0,1,135765
pos,POS-C023713,Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1,train,5,0,1,242162
pos,POS-C023714,Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2cccc(C(=O)O)c2)n1,train,8,0,1,242167
pos,POS-C023715,Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2cccc(O)c2)n1,train,5,0,1,204814
pos,POS-C023716,Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4Cl)CC3)ccc2F)n[nH]1,train,5,0,1,350417
pos,POS-C023718,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,4,0,1,499996
pos,POS-C023720,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,5,0,1,370119
pos,POS-C023721,Cc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1,train,6,0,1,391352
pos,POS-C023723,Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1,train,18,0,1,384337
pos,POS-C023724,Cc1cc(O)c(-c2ccc([C@@H](C)CN(C)C)cc2)c2c1[nH]c(=O)c1sccc12,train,8,0,1,353413
pos,POS-C023725,Cc1cc(O)c(-c2ccc([C@@H](C)CN)cc2)c2c1[nH]c(=O)c1sccc12,train,7,0,1,308517
pos,POS-C023726,Cc1cc(O)c(C)c(=O)o1,train,8,0,1,434023
pos,POS-C023727,Cc1cc(O)c(Cc2c(O)cc(C)oc2=O)c(=O)o1,train,5,0,1,39084
pos,POS-C023728,Cc1cc(O)c(NC(=S)NC(=O)c2cc3ccccc3o2)cc1C,train,5,0,1,204284
pos,POS-C023729,Cc1cc(O)c2c(=O)c3c(C(=O)O)cc(O)cc3oc2c1,train,8,0,1,81806
pos,POS-C023731,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,train,5,0,1,363836
pos,POS-C023733,Cc1cc(O)c2c(C)c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c1,train,5,0,1,262549
pos,POS-C023734,Cc1cc(O)cc(=O)n1C(C)C(=O)O,train,8,0,1,440700
pos,POS-C023735,Cc1cc(O)cc(=O)n1CC(=O)O,train,8,0,1,439249
pos,POS-C023737,Cc1cc(O)cc(=O)n1CCCC(=O)N1CCCC1c1nc2ccccc2n1C(C)C,train,6,0,1,370338
pos,POS-C023739,Cc1cc(O)cc2c(=O)oc(CC(C)O)cc12,train,5,0,1,42678
pos,POS-C023740,Cc1cc(O)cc2c(=O)oc(CO)cc12,train,8,0,1,504031
pos,POS-C023741,Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12,train,5,0,1,55859
pos,POS-C023742,Cc1cc(OC(=O)C2CCCCC2)ccc1NC(=O)C1CCCCC1,train,5,0,1,325651
pos,POS-C023743,Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O,train,8,0,1,545636
pos,POS-C023744,Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)c(C)cc1CN1CCOCC1,train,7,0,1,482548
pos,POS-C023745,Cc1cc(OC(=O)c2ccccc2Br)cc(=O)n1C,train,5,0,1,453367
pos,POS-C023747,Cc1cc(OC(C)C(=O)NC2CC(C)(C)NC(C)(C)C2)c2c3c(c(=O)oc2c1)CCC3,train,5,0,1,381720
pos,POS-C023748,Cc1cc(OC(C)C(=O)NCc2cccnc2)cc(C)c1Cl,train,8,0,1,173991
pos,POS-C023749,Cc1cc(OC(C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCC3,train,5,0,1,391677
pos,POS-C023750,Cc1cc(OC2CCCN(C(=O)COc3ccccc3)C2)nc(C)n1,train,8,0,1,262237
pos,POS-C023751,Cc1cc(OC2CCCN(C(=O)Nc3ccc(F)cc3)C2)nc(C)n1,train,8,0,1,220646
pos,POS-C023754,Cc1cc(OC2CCCN(C(=O)c3cccs3)C2)nc(C)n1,train,8,0,1,138079
pos,POS-C023755,Cc1cc(OC2CCN(C(=O)C(C)NC(=O)OC(C)(C)C)CC2)nc(C)n1,train,5,0,1,272380
pos,POS-C023756,Cc1cc(OC2CCN(C(=O)CCc3ccc(C(F)(F)F)cc3)CC2)cc(=O)n1C,train,8,0,1,339037
pos,POS-C023757,Cc1cc(OC2CCN(C(=O)CCc3ccccc3F)C2)cc(=O)o1,train,8,0,1,252084
pos,POS-C023758,Cc1cc(OC2CCN(C(=O)Cc3cccs3)C2)cc(=O)o1,train,8,0,1,132813
pos,POS-C023759,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)cc(=O)o1,train,5,0,1,178125
pos,POS-C023762,Cc1cc(OC2CCN(C(=O)NCc3ccccc3)CC2)nc(C)n1,train,5,0,1,265444
pos,POS-C023763,Cc1cc(OC2CCN(C(=O)Nc3ccc(C)c(C)c3)C2)nc(C)n1,train,5,0,1,265449
pos,POS-C023764,Cc1cc(OC2CCN(C(=O)Nc3cccs3)C2)nc(C)n1,train,5,0,1,100365
pos,POS-C023765,Cc1cc(OC2CCN(C(=O)Nc3cccs3)CC2)cc(=O)n1C,train,13,0,1,183687
pos,POS-C023766,Cc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc(=O)n1C,train,8,0,1,195657
pos,POS-C023767,Cc1cc(OC2CCN(C(=O)c3c(F)cccc3F)CC2)cc(=O)o1,train,5,0,1,206093
pos,POS-C023768,Cc1cc(OC2CCN(C(=O)c3cc(C)oc3C)CC2)nc(C)n1,train,8,0,1,228346
pos,POS-C023769,Cc1cc(OC2CCN(C(=O)c3ccc(C)s3)C2)cc(=O)o1,train,5,0,1,132808
pos,POS-C023770,Cc1cc(OC2CCN(C(=O)c3cccnc3)C2)cc(=O)o1,train,5,0,1,127594
pos,POS-C023771,Cc1cc(OC2CCN(C(=O)c3sc(-n4cccc4)nc3C)C2)nc(C)n1,train,8,0,1,257287
pos,POS-C023775,Cc1cc(OC2CN(C(=O)CCc3c(C)noc3C)C2)ccn1,train,8,0,1,183565
pos,POS-C023776,Cc1cc(OC2CN(C(=O)COc3ccc(Cl)cc3)C2)cc(=O)o1,train,5,0,1,466361
pos,POS-C023777,Cc1cc(OC2CN(C(=O)COc3ccc(F)cc3)C2)ccn1,train,8,0,1,166854
pos,POS-C023778,Cc1cc(OC2CN(C(=O)Cc3ccc(Cl)cc3)C2)ccn1,train,8,0,1,166152
pos,POS-C023780,Cc1cc(OC2CN(C(=O)Cn3c(=O)oc4ccccc43)C2)ccn1,train,8,0,1,207676
pos,POS-C023781,Cc1cc(OC2CN(C(=O)Nc3ccccc3F)C2)cc(=O)o1,train,5,0,1,123579
pos,POS-C023783,Cc1cc(OC2CN(C(=O)c3c(F)cccc3F)C2)ccn1,train,8,0,1,120325
pos,POS-C023786,Cc1cc(OC2CN(C(=O)c3ccc(Cl)s3)C2)ccn1,train,5,0,1,58814
pos,POS-C023787,Cc1cc(OC2CN(C(=O)c3ccc4[nH]ccc4c3)C2)cc(=O)o1,train,5,0,1,204471
pos,POS-C023788,Cc1cc(OC2CN(C(=O)c3ccc4c(c3)OCO4)C2)cc(=O)n1C,train,8,0,1,472784
pos,POS-C023789,Cc1cc(OC2CN(C(=O)c3cccc(N(C)C)c3)C2)ccn1,train,8,0,1,530658
pos,POS-C023790,Cc1cc(OC2CN(C(=O)c3cccs3)C2)cc(=O)n1C,train,5,0,1,93554
pos,POS-C023791,Cc1cc(OC2CN(C(=O)c3ccsc3)C2)cc(=O)n1C1CC1,train,5,0,1,468090
pos,POS-C023795,Cc1cc(OC2CN(S(=O)(=O)c3ccc(Cl)s3)C2)ccn1,train,5,0,1,39603
pos,POS-C023797,Cc1cc(OC2CN(S(=O)(=O)c3cn(C(C)C)cn3)C2)ccn1,train,8,0,1,106755
pos,POS-C023799,Cc1cc(OC2CN(c3ncnc4ccc(Cl)cc34)C2)ccn1,train,8,0,1,161427
pos,POS-C023800,Cc1cc(OCC(=O)N2CC3CN(c4ncccn4)CC3C2)ccc1Cl,train,8,0,1,254981
pos,POS-C023801,Cc1cc(OCC(=O)N2CCC(C)CC2)ccc1Br,train,5,0,1,105084
pos,POS-C023802,Cc1cc(OCC(=O)N2CCC(C)CC2)nc(-c2ccc(F)cc2)n1,train,5,0,1,258378
pos,POS-C023803,Cc1cc(OCC(=O)N2c3ccccc3CC2C)cc(C)c1Cl,train,8,0,1,251424
pos,POS-C023804,Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1,train,5,0,1,375898
pos,POS-C023805,Cc1cc(OCC(=O)NC2CCCCC2C)cc(C)c1Cl,train,8,0,1,470832
pos,POS-C023807,Cc1cc(OCC(=O)NCCC2=CCCCC2)cc(C)c1Cl,train,5,0,1,476014
pos,POS-C023808,Cc1cc(OCC(=O)NCCCn2nc(-c3ccncc3)ccc2=O)ccc1Cl,train,8,0,1,310306
pos,POS-C023809,Cc1cc(OCC(=O)NCCNC(=O)c2cnccn2)ccc1Cl,train,8,0,1,517155
pos,POS-C023810,Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1,train,8,0,1,375815
pos,POS-C023811,Cc1cc(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3,train,5,0,1,391690
pos,POS-C023812,Cc1cc(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)c2c3c(c(=O)oc2c1)CCC3,train,5,0,1,392463
pos,POS-C023813,Cc1cc(OCC(=O)Nc2ccc(F)cc2F)nc(N2CCCC2)n1,train,8,0,1,170664
pos,POS-C023815,Cc1cc(OCC(=O)Nc2cccc3ccccc23)ccc1Cl,train,5,0,1,241054
pos,POS-C023816,Cc1cc(OCC(=O)Nc2onc3c2CC(C)CC3)cc(C)c1Cl,train,13,0,2,220091
pos,POS-C023817,Cc1cc(OCC(=O)O)ccc1NC(=O)C1CCCOC1,train,5,0,1,104991
pos,POS-C023819,Cc1cc(OCC2CCCN(C(=O)CN3C(=O)CCC3=O)C2)ccn1,train,8,0,1,531084
pos,POS-C023820,Cc1cc(OCC2CCCN(C(=O)NC3CCOCC3)C2)ccn1,train,7,0,1,236082
pos,POS-C023822,Cc1cc(OCC2CCCN(C(=O)c3ccc(Cl)cc3)C2)ccn1,train,8,0,1,534318
pos,POS-C023823,Cc1cc(OCC2CCCN(CC3CCCCO3)C2)ccn1,train,13,0,2,236684
pos,POS-C023828,Cc1cc(OCC2CCN(C(=O)Cc3cccnc3)CC2)ccn1,train,8,0,1,480526
pos,POS-C023829,Cc1cc(OCC2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)ccn1,train,8,0,1,487523
pos,POS-C023834,Cc1cc(OCC2CCN(Cc3ncnn3C)CC2)ccn1,train,5,0,1,151434
pos,POS-C023835,Cc1cc(OCC2CCN(c3cc(C)nc4ncnn34)CC2)ncn1,train,8,0,1,185075
pos,POS-C023836,Cc1cc(OCC2CCN(c3ncc(C#N)cc3Cl)CC2)ccn1,train,5,0,1,212664
pos,POS-C023837,Cc1cc(OCC2CCN(c3ncnc(C)c3C)CC2)ccn1,train,8,0,1,476263
pos,POS-C023838,Cc1cc(OCC2CCN(c3ncnc4ncccc34)CC2)ccn1,train,8,0,1,257018
pos,POS-C023840,Cc1cc(OCCCNCC(C)(C)C(N)=O)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C,train,5,0,1,401232
pos,POS-C023841,Cc1cc(OCCCNCCC(N)=O)ccc1Cc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)n[nH]c1C(C)C,train,5,0,1,389708
pos,POS-C023843,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OC[C@H]3CC(=O)O)c1,train,7,0,1,402972
pos,POS-C023844,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,5,0,1,555839
pos,POS-C023846,Cc1cc(OCc2ccc(C(=O)N3CCOCC3)o2)ccc1Cl,train,5,0,1,523574
pos,POS-C023847,Cc1cc(OCc2ccc(C(=O)NC3CCCCC3)o2)ccc1Cl,train,5,0,1,258178
pos,POS-C023848,Cc1cc(OCc2nc(-c3ccccc3Cl)cs2)ccc1CCC(=O)O,train,8,0,1,277287
pos,POS-C023849,Cc1cc(OCc2nc(-c3ccccc3Cl)cs2)ccc1OCC(=O)O,train,5,0,1,241150
pos,POS-C023850,Cc1cc(OCc2nc(-c3cccnc3)no2)cc(C)c1Br,train,5,0,1,119769
pos,POS-C023852,Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1,train,24,0,1,392468
pos,POS-C023854,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,5,0,1,410603
pos,POS-C023855,Cc1cc(Oc2c(C3CC3)nn(CS(C)(=O)=O)c2C)cc(C)c1C#N,train,5,0,1,221452
pos,POS-C023856,Cc1cc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)cc(C)c1N,train,8,0,1,391732
pos,POS-C023859,Cc1cc(Oc2coc3cc(O)ccc3c2=O)cc(C)c1Cl,train,5,0,1,157576
pos,POS-C023861,Cc1cc(Oc2nccn(C)c2=O)ccc1Br,train,5,0,1,22123
pos,POS-C023862,Cc1cc(S(=O)(=O)C(CNC(=O)Cc2ccc(Cl)cc2)c2ccco2)ccc1F,train,8,0,1,306305
pos,POS-C023863,Cc1cc(S(=O)(=O)N(C)C(C)c2cccnc2)sc1C,train,8,0,1,71519
pos,POS-C023865,Cc1cc(S(=O)(=O)N(CC(=O)O)Cc2cccnc2)c(C)o1,train,5,0,1,66864
pos,POS-C023866,Cc1cc(S(=O)(=O)N(CCO)CCO)sc1C,train,5,0,1,447299
pos,POS-C023867,Cc1cc(S(=O)(=O)N2C3CCC2c2cncnc2C3)ccc1F,train,5,0,1,126564
pos,POS-C023868,Cc1cc(S(=O)(=O)N2CC(Oc3cc(C)n(C4CC4)c(=O)c3)C2)ccc1F,train,8,0,1,255352
pos,POS-C023869,Cc1cc(S(=O)(=O)N2CCC(OCC(=O)O)CC2)c(C)s1,train,5,0,1,50824
pos,POS-C023870,Cc1cc(S(=O)(=O)N2CCC3OCCN(C)C3C2)cc(C(=O)O)c1C,train,8,0,1,193078
pos,POS-C023871,Cc1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)ccc1F,train,8,0,1,134262
pos,POS-C023872,Cc1cc(S(=O)(=O)NC(=O)CC2OCCCO2)sc1C,train,5,0,1,31073
pos,POS-C023873,Cc1cc(S(=O)(=O)NC(C)CCc2ccccc2)cnc1N,train,8,0,1,519910
pos,POS-C023874,Cc1cc(S(=O)(=O)NC2CCN(c3nccs3)C2)ccc1F,train,8,0,1,66016
pos,POS-C023875,Cc1cc(S(=O)(=O)NCC(c2ccsc2)N(C)C)ccc1F,train,8,0,1,102418
pos,POS-C023876,Cc1cc(S(=O)(=O)NCCC(O)c2cccn2C)ccc1F,train,5,0,1,102474
pos,POS-C023877,Cc1cc(S(=O)(=O)NCCCn2ccnc2)c(C)cc1Cl,train,8,0,1,70837
pos,POS-C023878,Cc1cc(S(=O)(=O)NCCOc2cc(N3CCCCC3)ncn2)ccc1F,train,8,0,1,227222
pos,POS-C023879,Cc1cc(S(=O)(=O)NCCc2ncn[nH]2)sc1C(=O)O,train,5,0,1,2831
pos,POS-C023880,Cc1cc(S(=O)(=O)NCCn2ncccc2=O)ccc1F,train,5,0,1,41755
pos,POS-C023881,Cc1cc(S(=O)(=O)NCc2cc(Cl)ccn2)ccc1C(=O)O,train,5,0,1,58964
pos,POS-C023882,Cc1cc(S(=O)(=O)NCc2cccnc2)c(C)c(C)c1C,train,8,0,1,142279
pos,POS-C023884,Cc1cc(S(=O)(=O)NCc2nncn2C)ccc1C(=O)O,train,5,0,1,505705
pos,POS-C023887,Cc1cc(S(=O)(=O)Nc2cccn3cnnc23)ccc1F,train,5,0,1,37077
pos,POS-C023888,Cc1cc(S(=O)(=O)Nc2cnn(CC(=O)O)c2)c(C)s1,train,5,0,1,14530
pos,POS-C023890,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)sc1C(=O)O,train,5,0,1,13772
pos,POS-C023892,Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2,train,13,0,1,458952
pos,POS-C023893,Cc1cc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)ccc1F,train,8,0,1,315351
pos,POS-C023894,Cc1cc(S(=O)(=O)n2c(C)nc3ccccc32)c(C)cc1Cl,train,5,0,1,461716
pos,POS-C023895,Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N,train,5,0,1,16597
pos,POS-C023896,Cc1cc(S(N)(=O)=O)cc(C(=O)N2CCCC2c2ccncc2)c1C,train,5,0,1,221447
pos,POS-C023897,Cc1cc(S(N)(=O)=O)cc(C(=O)NCC2CCCO2)c1C,train,8,0,1,75491
pos,POS-C023898,Cc1cc(S(N)(=O)=O)cc(NC(=O)c2cccc(-n3ccnn3)c2)c1C,train,8,0,1,169183
pos,POS-C023899,Cc1cc(S(N)(=O)=O)sc1C(=O)N(C)CC1CCCOC1,train,5,0,1,51208
pos,POS-C023900,Cc1cc(S(N)(=O)=O)sc1C(=O)NCCCn1ccnc1C,train,8,0,1,508302
pos,POS-C023901,Cc1cc(SCC(=O)Nc2c(Cl)cccc2Cl)n2cnnc2n1,train,5,0,1,56092
pos,POS-C023903,Cc1cc(SCC(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)ncn1,train,8,0,1,144112
pos,POS-C023904,Cc1cc(SCC(=O)Nc2nccs2)nc2ccccc12,train,5,0,1,456327
pos,POS-C023906,Cc1cc(SCC2CCCO2)nc(-c2ccccn2)n1,train,5,0,1,97085
pos,POS-C023909,Cc1cc(SCc2ccco2)nc(-c2ccccn2)n1,train,8,0,1,86139
pos,POS-C023910,Cc1cc(SCc2cnn(C)n2)nc(-c2ccccn2)n1,train,8,0,1,62296
pos,POS-C023911,Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O,train,8,0,1,304124
pos,POS-C023912,Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O,train,8,0,1,305149
pos,POS-C023913,Cc1cc(Sc2ncn[nH]2)n2c(nc3ccccc32)c1C#N,train,5,0,1,455862
pos,POS-C023914,Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1,train,5,0,1,504011
pos,POS-C023915,Cc1cc(Sc2nnnn2-c2ccccc2)nc2ccc(Cl)cc12,train,5,0,1,156567
pos,POS-C023918,Cc1cc([C@@H]2CCCN2C)on1,train,8,0,1,502493
pos,POS-C023920,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,5,0,1,358938
pos,POS-C023921,Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1,train,8,0,1,350700
pos,POS-C023922,Cc1cc([C@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl,train,5,0,1,361631
pos,POS-C023923,Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)N(C)C2CN3CCC2CC3)c1,train,8,0,1,151098
pos,POS-C023926,Cc1cc2[nH]c(=O)c(C(=O)N3CCC(c4ccccc4)C3)cn2n1,train,8,0,1,472888
pos,POS-C023929,Cc1cc2c(=O)n(C)c(SCC(=O)NC3CCCC3)nc2s1,train,5,0,1,514222
pos,POS-C023930,Cc1cc2c(=O)n(C)c(SCc3nc4ccccc4[nH]3)nc2s1,train,8,0,1,121748
pos,POS-C023931,Cc1cc2c(=O)n(CC(=O)Nc3cc(Cl)ccc3C)ccc2s1,train,5,0,1,161174
pos,POS-C023933,Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2,train,8,0,1,364850
pos,POS-C023934,Cc1cc2c(C)cc(O)cc2c(=O)o1,train,6,0,1,10972
pos,POS-C023936,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H](C)N)c(C)c34)ccc2[nH]1,train,8,0,1,545354
pos,POS-C023937,Cc1cc2c(N3CC(n4cnc5ccccc54)C3)nccn2n1,train,8,0,1,165669
pos,POS-C023939,Cc1cc2c(N3CCC(COc4ccncc4C)CC3)nccn2n1,train,5,0,1,262934
pos,POS-C023941,Cc1cc2c(N3CCCN(c4ccc5nnc(C)n5n4)CC3)nccn2n1,train,8,0,1,530747
pos,POS-C023943,Cc1cc2c(N3CCN(CCc4ccccc4)CC3)nccn2n1,train,8,0,1,262677
pos,POS-C023944,Cc1cc2c(N3CCN(S(=O)(=O)C4CC4)CC3)nccn2n1,train,8,0,1,74043
pos,POS-C023945,Cc1cc2c(N3CCN(c4nc5ccccc5o4)CC3)nccn2n1,train,8,0,1,211993
pos,POS-C023947,Cc1cc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn2n1,train,5,0,1,520277
pos,POS-C023948,Cc1cc2c(NC(C)c3cccc(S(=O)(=O)N(C)C)c3)nccn2n1,train,8,0,1,184832
pos,POS-C023949,Cc1cc2c(NC3CN(c4cc(C(F)(F)F)ccn4)C3)nccn2n1,train,13,0,2,123335
pos,POS-C023950,Cc1cc2c(SCC(=O)Nc3ccc(F)cc3)ncnc2s1,train,13,0,2,83818
pos,POS-C023951,Cc1cc2c(c(=O)[nH]1)OC(C(O)CC(C)C)O2,train,5,0,1,506207
pos,POS-C023952,Cc1cc2c(c(C(=O)O)c1)OCC2,train,5,0,1,825
pos,POS-C023953,Cc1cc2c(c(NC(=O)CC(C)N3CCCCC3=O)nn2C)c(=O)n1C,train,8,0,1,234002
pos,POS-C023954,Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl,train,5,0,1,307753
pos,POS-C023955,Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2,train,5,0,1,330178
pos,POS-C023956,Cc1cc2c(cc1C)C1CC(C)(O2)N(Cc2cccs2)C(=O)N1,train,8,0,1,217066
pos,POS-C023959,Cc1cc2c(cc1C)NC(CC(=O)NC1CCCCC1)C(=O)N2,train,5,0,1,233034
pos,POS-C023960,Cc1cc2c(cc1C)OC(C(=O)N1CCCC(C(=O)O)C1)C2,train,8,0,1,185633
pos,POS-C023961,Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C,train,4,0,1,369832
pos,POS-C023963,Cc1cc2c(cc1CNC(=O)Cn1c(C(F)(F)F)nc3cc4c(cc31)OCCO4)OCCCO2,train,8,0,1,350652
pos,POS-C023965,Cc1cc2c(cc1Cl)Nc1cc(-c3ccccc3)nnc1N2C,train,11,0,1,201480
pos,POS-C023966,Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C,train,4,0,1,375096
pos,POS-C023968,Cc1cc2c(cc1NC(=O)C1CC=CCC1C(=O)O)OCO2,train,5,0,1,132939
pos,POS-C023969,Cc1cc2c(cc1NC(=O)C1CCOC1)N(C)S(=O)(=O)N2C,train,5,0,1,73879
pos,POS-C023970,Cc1cc2c(cc1NC(=O)Cc1ccccc1)N(C)S(=O)(=O)N2C,train,5,0,1,176193
pos,POS-C023971,Cc1cc2c(cc1NC(=O)NC1CCCC1)N(C)S(=O)(=O)N2C,train,8,0,1,111198
pos,POS-C023972,Cc1cc2c(cc1NC(=O)c1cccc(F)c1)N(C)S(=O)(=O)N2C,train,5,0,1,126615
pos,POS-C023973,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCCCCC1)OC(C)C(=O)N2,train,8,0,1,543859
pos,POS-C023975,Cc1cc2c(cc1S(=O)(=O)N1CCCCC1)N(C(=O)C1CC1)CC2,train,8,0,1,231068
pos,POS-C023977,Cc1cc2c(o1)CC(C)(C)CC2NC(=O)NC1CCC(O)CC1,train,8,0,1,236733
pos,POS-C023978,Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,train,24,0,1,524998
pos,POS-C023979,Cc1cc2cc(CNC(=O)CCCc3ccccc3)ccc2[nH]1,train,5,0,1,286761
pos,POS-C023980,Cc1cc2cc(CNC(=O)NC3CC(=O)N(c4ccc(Cl)cc4)C3)ccc2[nH]1,train,5,0,1,310271
pos,POS-C023981,Cc1cc2cc(CNC(=O)Nc3ccc(Cl)cc3)ccc2n1C,train,5,0,1,529005
pos,POS-C023982,Cc1cc2cc(CNC(=O)c3c(F)cccc3Cl)ccc2n1C,train,5,0,1,202944
pos,POS-C023983,Cc1cc2cc(CNC(=O)c3ccc(Br)cc3)ccc2[nH]1,train,5,0,1,160916
pos,POS-C023984,Cc1cc2cc(CNC(=O)c3cnn4c3OCCC4)ccc2[nH]1,train,13,0,2,172067
pos,POS-C023985,Cc1cc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc2n1C,train,5,0,1,523071
pos,POS-C023986,Cc1cc2cc(N)ccc2[nH]1,train,10,0,1,439455
pos,POS-C023987,Cc1cc2cc(NC(=O)C(=O)NCc3ccc(F)cc3)ccc2[nH]1,train,8,0,1,472107
pos,POS-C023990,Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,train,10,0,1,58397
pos,POS-C023992,Cc1cc2cccc(C(=O)O)c2cn1,train,6,0,1,448815
pos,POS-C023994,Cc1cc2ccccc2n1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,538397
pos,POS-C023995,Cc1cc2ccccc2n1CC(=O)O,train,8,0,1,447844
pos,POS-C023999,Cc1cc2n(CCNC(=O)COc3ccc(Cl)cc3)ccn2n1,train,8,0,1,129900
pos,POS-C024000,Cc1cc2n(n1)C(C(F)(F)F)CCN2C(=O)c1cccc(N2CCCC2=O)c1,train,8,0,1,478820
pos,POS-C024001,Cc1cc2n(n1)C(c1ccc(Cl)cc1)Nc1c(C)cccc1-2,train,16,0,2,203030
pos,POS-C024005,Cc1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1,train,4,0,1,34422
pos,POS-C024007,Cc1cc2nc(N)oc2c2ccccc12,train,5,0,1,21943
pos,POS-C024008,Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C,train,7,0,1,400949
pos,POS-C024009,Cc1cc2nc(NS(=O)(=O)c3ccc(Cl)cc3)[nH]c2cc1C,train,5,0,1,86870
pos,POS-C024010,Cc1cc2nc(Nc3nc(=O)cc(C(C)C)[nH]3)nc(C)c2cc1C,train,5,0,1,222138
pos,POS-C024011,Cc1cc2nc(SCC(=O)N3CCCCCC3)[nH]c2cc1C,train,8,0,1,190794
pos,POS-C024012,Cc1cc2nc(SCC(=O)N3CCc4ccccc43)[nH]c2cc1C,train,8,0,1,249873
pos,POS-C024013,Cc1cc2nc(SCC(=O)c3ccc(O)cc3)[nH]c2cc1C,train,8,0,1,164555
pos,POS-C024014,Cc1cc2nc3c(=O)[nH]c(=O)nc-3[nH]c2cc1C,train,5,0,1,22026
pos,POS-C024015,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,train,5,0,1,181329
pos,POS-C024016,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1N(C)C,train,8,0,1,229561
pos,POS-C024017,Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,train,8,0,1,184164
pos,POS-C024019,Cc1cc2nc3c(=O)n(Cc4ccccc4)c(=O)nc-3[nH]c2cc1N,train,13,0,2,202373
pos,POS-C024021,Cc1cc2nc3n(c2cc1C)C(CS(=O)(=O)c1ccc(Br)cc1)CS3,train,5,0,1,205512
pos,POS-C024022,Cc1cc2nc[nH]c2cc1C,train,6,0,1,439465
pos,POS-C024024,Cc1cc2ncc(-c3ccccc3)nc2cc1C,train,7,0,1,120958
pos,POS-C024025,Cc1cc2ncc(C(=O)NC(CC(=O)O)c3cccs3)c(C)n2n1,train,5,0,1,128422
pos,POS-C024027,Cc1cc2ncc(C(=O)NCC(C)(O)C(=O)O)c(C)n2n1,train,5,0,1,46121
pos,POS-C024030,Cc1cc2ncc(NC(=O)c3cccc(Br)c3)cn2n1,train,8,0,1,55962
pos,POS-C024031,Cc1cc2ncc(NS(=O)(=O)Cc3cc(F)ccc3F)cn2n1,train,8,0,1,453478
pos,POS-C024032,Cc1cc2ncc3c(n2n1)CCN(C(=O)NCc1cccs1)C3,train,5,0,1,132201
pos,POS-C024033,Cc1cc2ncc3c(n2n1)CCN(C(=O)c1ccc(C(F)(F)F)nc1)C3,train,5,0,1,159320
pos,POS-C024034,Cc1cc2ncc3c(n2n1)CCN(C(=O)c1ccc2c(c1)OCO2)C3,train,8,0,1,204851
pos,POS-C024035,Cc1cc2ncc3c(n2n1)CCN(C(=O)c1cccc2ccccc12)C3,train,8,0,1,305627
pos,POS-C024036,Cc1cc2nccc(NC(=O)N3CC(C)OC4(CCOCC4)C3)n2n1,train,8,0,1,191371
pos,POS-C024037,Cc1cc2nccc(NC(=O)NC3CCN(CC(F)F)CC3)n2n1,train,5,0,1,105424
pos,POS-C024038,Cc1cc2nccc(NC(=O)NCc3ccc(COCC(F)(F)F)cc3)n2n1,train,8,0,1,472644
pos,POS-C024043,Cc1cc2ncn(S(=O)(=O)c3c(C)c(C)cc(C)c3C)c2cc1C,train,8,0,1,534823
pos,POS-C024046,Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C,train,5,0,1,219829
pos,POS-C024048,Cc1cc2nn(CC(=O)N(C)C3CCCCC3)c(=O)n2c(Nc2ccccc2C)n1,train,5,0,1,343615
pos,POS-C024049,Cc1cc2nn(CC(=O)N3CCOCC3)c(=O)n2c(-c2cccc(Cl)c2)n1,train,5,0,1,208998
pos,POS-C024050,Cc1cc2nnc(SCC(=O)N3CCCCC3)n2c2ccccc12,train,8,0,1,219505
pos,POS-C024051,Cc1cc2nnc(SCC(=O)Nc3ccc4c(c3)OCCO4)n2c2ccccc12,train,5,0,1,485901
pos,POS-C024053,Cc1cc2nnc(SCc3ccccc3F)n2c2ccccc12,train,8,0,1,200171
pos,POS-C024058,Cc1cc2sc(NC(=O)c3cccs3)nc2cc1Cl,train,5,0,1,54756
pos,POS-C024059,Cc1ccc(-c2[nH]nc(NC(=O)c3ccc(NCC4CC4)nc3)c2C)o1,train,8,0,1,257186
pos,POS-C024060,Cc1ccc(-c2[nH]ncc2CNS(=O)(=O)c2cccc3nsnc23)cc1C,train,5,0,1,207953
pos,POS-C024061,Cc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1,train,4,0,1,273797
pos,POS-C024062,Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1,train,8,0,1,212693
pos,POS-C024063,Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1,train,7,0,1,213256
pos,POS-C024064,Cc1ccc(-c2c(C(=O)NCc3ccco3)nc3ccccn23)cc1,train,5,0,1,276721
pos,POS-C024065,Cc1ccc(-c2c(C(F)(F)F)nn3c(N4CCN(c5nc(C)cc(C)n5)CC4)cc(C)nc23)cc1,train,5,0,1,377063
pos,POS-C024066,Cc1ccc(-c2c(C)s/c(=N\C(=O)c3ccco3)n2C)cc1,train,5,0,1,164656
pos,POS-C024067,Cc1ccc(-c2c(NC(=O)c3ccco3)n(-c3ccc(C)c(C)c3)nc(C)c2=O)cc1,train,8,0,1,375075
pos,POS-C024069,Cc1ccc(-c2c[nH]cc2C(=O)NC[C@H](O)C(F)(F)F)s1,train,8,0,1,39819
pos,POS-C024070,Cc1ccc(-c2cc(-c3ccc(C)cc3)on2)cc1,train,5,0,1,162965
pos,POS-C024072,Cc1ccc(-c2cc(-c3ccco3)nc(N)n2)cc1,train,11,0,1,86026
pos,POS-C024073,Cc1ccc(-c2cc(=O)n(CC(=O)NCc3ccncc3)cn2)cc1,train,5,0,1,247063
pos,POS-C024074,Cc1ccc(-c2cc(=O)n(CC(=O)Nc3ccc(C)c(C)c3)[nH]2)cc1,train,8,0,1,284978
pos,POS-C024075,Cc1ccc(-c2cc(C(=O)N(C)C3CCN(C(=O)c4cc(C)oc4C)C3)[nH]n2)o1,train,5,0,1,318581
pos,POS-C024076,Cc1ccc(-c2cc(C(=O)N(C)Cc3ccccc3)c(C)[nH]2)cc1C,train,8,0,1,337355
pos,POS-C024079,Cc1ccc(-c2cc(C(=O)N/N=C/c3sccc3C)[nH]n2)cc1,train,5,0,1,165519
pos,POS-C024080,Cc1ccc(-c2cc(C(=O)N3C(C)CC(C)CC3C)no2)cc1,train,8,0,1,263941
pos,POS-C024081,Cc1ccc(-c2cc(C(=O)N3CCC(C(N)=O)CC3)no2)cc1,train,8,0,1,175716
pos,POS-C024082,Cc1ccc(-c2cc(C(=O)N3CCC(S(C)(=O)=O)C3)n[nH]2)o1,train,5,0,1,69419
pos,POS-C024083,Cc1ccc(-c2cc(C(=O)N3CCCCCC3)c3ccccc3n2)o1,train,5,0,1,313055
pos,POS-C024084,Cc1ccc(-c2cc(C(=O)N3CCCc4ccccc43)no2)cc1,train,8,0,1,481934
pos,POS-C024086,Cc1ccc(-c2cc(C(=O)N3CCN(C4CCN(C)CC4)CC3)n(C)c2)cc1,train,8,0,1,360089
pos,POS-C024087,Cc1ccc(-c2cc(C(=O)N3CCOCC3)c3cccc(C)c3n2)cc1,train,6,0,1,334036
pos,POS-C024088,Cc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)no2)cc1,train,8,0,1,481881
pos,POS-C024089,Cc1ccc(-c2cc(C(=O)NC3(CO)CC3)[nH]n2)cc1,train,5,0,1,96229
pos,POS-C024091,Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,train,8,0,1,484448
pos,POS-C024092,Cc1ccc(-c2cc(C(=O)NCC3CCCC34NC(=O)NC4=O)c3c(C)noc3n2)cc1,train,7,0,1,352806
pos,POS-C024093,Cc1ccc(-c2cc(C(=O)NCCc3c[nH]c4ccccc34)nn2C2CCS(=O)(=O)C2)cc1,train,8,0,1,377454
pos,POS-C024094,Cc1ccc(-c2cc(C(=O)NCCc3c[nH]c4ccccc34)nn2C2CCS(=O)(=O)C2)cc1C,train,8,0,1,386359
pos,POS-C024095,Cc1ccc(-c2cc(C(=O)NCc3ccc4c(c3)OCO4)no2)cc1,train,5,0,1,478027
pos,POS-C024096,Cc1ccc(-c2cc(C(=O)NCc3nncn3-c3ccccc3)c3c(C)noc3n2)cc1,train,8,0,1,362582
pos,POS-C024097,Cc1ccc(-c2cc(C(=O)Nc3ccccc3C(N)=O)c3ccccc3n2)cc1,train,5,0,1,362006
pos,POS-C024098,Cc1ccc(-c2cc(C(=O)Nc3nnc(CC(C)C)s3)[nH]n2)c(O)c1C,train,5,0,1,222216
pos,POS-C024099,Cc1ccc(-c2cc(C(=O)O)c3c(-c4ccc(C)cc4)[nH]nc3n2)cc1,train,5,0,1,485729
pos,POS-C024100,Cc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)NCc4ccco4)cc3n2)cc1,train,5,0,1,274554
pos,POS-C024101,Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,train,5,0,1,521938
pos,POS-C024102,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)OC(C)C)c3n2)cc1,train,5,0,1,528607
pos,POS-C024107,Cc1ccc(-c2cc(CC(=O)NCc3cccnc3)no2)cc1,train,8,0,1,207035
pos,POS-C024109,Cc1ccc(-c2cc(CNC(=O)Cc3ccccc3)no2)cc1,train,5,0,1,246021
pos,POS-C024112,Cc1ccc(-c2cc(N3CCN(C)CC3)c(C#N)c(=O)o2)cc1,train,8,0,1,473906
pos,POS-C024113,Cc1ccc(-c2cc(NC(=O)C(C)Oc3ccccc3Cl)on2)cc1,train,8,0,1,242829
pos,POS-C024114,Cc1ccc(-c2cc3c(=O)[nH]nc(SCc4cc(=O)n5ccccc5n4)n3n2)cc1,train,8,0,1,485586
pos,POS-C024118,Cc1ccc(-c2cc3n(n2)CCCN(C(=O)c2cnccn2)C3)cc1,train,8,0,1,250087
pos,POS-C024119,Cc1ccc(-c2cc3nc(C)cc(C(F)(F)Cl)n3n2)cc1,train,5,0,1,83131
pos,POS-C024121,Cc1ccc(-c2ccc(/C=N/NC3=NC(=O)C(Cc4cccc(C)c4)S3)o2)cc1,train,8,0,1,349911
pos,POS-C024122,Cc1ccc(-c2ccc(=O)n(C(C)C(=O)N3CCCC3)n2)cc1,train,5,0,1,530666
pos,POS-C024123,Cc1ccc(-c2ccc(=O)n(C(C)C(=O)Nc3ncc(C)s3)n2)cc1,train,5,0,1,211603
pos,POS-C024124,Cc1ccc(-c2ccc(=O)n(CC(=O)NCCC(C)C)n2)cc1C,train,8,0,1,266895
pos,POS-C024125,Cc1ccc(-c2ccc(=O)n(CCCNC(=O)Nc3cccc(C(F)(F)F)c3)n2)cc1,train,8,0,1,489550
pos,POS-C024127,Cc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)NCCN4CCC(C)CC4)n3)n2)cc1,train,5,0,1,358008
pos,POS-C024130,Cc1ccc(-c2ccc(C(=O)NCc3cccnc3)o2)cc1Cl,train,8,0,1,527431
pos,POS-C024131,Cc1ccc(-c2ccc(C(=O)N[C@H]3CC[C@@H](C(N)=O)C3)cc2)nn1,train,7,0,1,218560
pos,POS-C024132,Cc1ccc(-c2ccc(C(=O)O)cc2)nn1,train,7,0,1,505142
pos,POS-C024133,Cc1ccc(-c2ccc(C)cn2)nc1,train,6,0,1,24024
pos,POS-C024134,Cc1ccc(-c2ccc(N3CCCC(C(=O)NCCCN4CCOCC4)C3)nn2)cc1,train,8,0,1,371873
pos,POS-C024136,Cc1ccc(-c2ccc(N3CCN(C(=O)C4CC4)CC3)nn2)c(C)c1,train,8,0,1,539868
pos,POS-C024137,Cc1ccc(-c2ccc(OCC(=O)NCC3CCCO3)cc2)cc1,train,8,0,1,291186
pos,POS-C024139,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC3C(=O)O)cc2)cc1,train,5,0,1,474079
pos,POS-C024141,Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1,train,5,0,1,203981
pos,POS-C024143,Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)[C@H](C)O)CC2)c(=O)n4C)cn1,train,5,0,1,367553
pos,POS-C024144,Cc1ccc(-c2ccc3nn(Cc4ccc5c(c4)OCO5)c(=O)n3n2)cc1C,train,5,0,1,305739
pos,POS-C024145,Cc1ccc(-c2cccc(CNC(=O)Nc3cccc(N4C(=O)CNC4=O)c3)c2)cc1,train,5,0,1,548753
pos,POS-C024147,Cc1ccc(-c2cccnc2)cc1NC(=O)N1CCOCC1,train,5,0,1,175339
pos,POS-C024148,Cc1ccc(-c2ccsc2C(=O)N2CCN3C(=O)NC(=O)C3C2)cc1,train,5,0,1,207527
pos,POS-C024149,Cc1ccc(-c2cn(-c3ccccc3)nc2N2CCOCC2)cc1,train,5,0,1,538963
pos,POS-C024150,Cc1ccc(-c2cn(CC3CNC(=O)C3)nn2)cc1,train,5,0,1,67003
pos,POS-C024151,Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1,train,18,0,1,462160
pos,POS-C024152,Cc1ccc(-c2cnc(SCC(=O)Nc3cc(F)ccc3F)o2)cc1C,train,5,0,1,532728
pos,POS-C024155,Cc1ccc(-c2csc(NC(=O)CCC3CCNC3)n2)s1,train,5,0,1,103546
pos,POS-C024156,Cc1ccc(-c2csc(NC(=O)c3ccc4c(c3)OCCO4)n2)c(C)c1,train,8,0,1,278013
pos,POS-C024157,Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,train,8,0,1,527796
pos,POS-C024158,Cc1ccc(-c2csc(NC(=O)c3cccnc3Cl)n2)c(C)c1,train,8,0,1,158917
pos,POS-C024159,Cc1ccc(-c2csc(NC(=O)c3ccncc3)n2)cc1C,train,8,0,1,162525
pos,POS-C024160,Cc1ccc(-c2csc(SCC(=O)Nc3nccs3)n2)cc1,train,8,0,1,86165
pos,POS-C024162,Cc1ccc(-c2csc3nc(C)n(-n4cccc4)c(=O)c23)o1,train,10,0,2,119328
pos,POS-C024164,Cc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1,train,8,0,1,120992
pos,POS-C024165,Cc1ccc(-c2n[nH]c3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,train,8,0,1,550085
pos,POS-C024166,Cc1ccc(-c2nc(-c3ccc(-n4cccn4)nc3)no2)cc1,train,5,0,1,465667
pos,POS-C024167,Cc1ccc(-c2nc(-c3cccc(-c4ccn[nH]4)c3)no2)s1,train,8,0,1,117689
pos,POS-C024171,Cc1ccc(-c2nc(C(=O)O)cs2)cc1,train,15,0,1,20967
pos,POS-C024172,Cc1ccc(-c2nc(C(=O)O)cs2)n1C,train,8,0,1,467
pos,POS-C024174,Cc1ccc(-c2nc(C)c(C(=O)O)s2)o1,train,8,0,1,9917
pos,POS-C024176,Cc1ccc(-c2nc(C)cc(OCC(=O)Nc3c(C)cc(C)cc3C)n2)cc1,train,5,0,1,354748
pos,POS-C024177,Cc1ccc(-c2nc(CC(=O)N3CCOCC3CCO)cs2)o1,train,5,0,1,142924
pos,POS-C024178,Cc1ccc(-c2nc(CC(=O)NCC3CCN(C)CC3)cs2)cc1,train,8,0,1,267367
pos,POS-C024179,Cc1ccc(-c2nc(CC(=O)O)cs2)o1,train,8,0,1,9933
pos,POS-C024180,Cc1ccc(-c2nc(CCNC(=O)c3ccc(=O)n(C)c3)co2)cc1,train,8,0,1,533484
pos,POS-C024181,Cc1ccc(-c2nc(CN3C[C@H]4CNC[C@H]4C3)co2)cc1,train,8,0,1,182797
pos,POS-C024182,Cc1ccc(-c2nc(N)n(C(=O)c3ccc(C(C)(C)C)cc3)n2)cc1C,train,8,0,1,318189
pos,POS-C024183,Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1,train,8,0,1,482976
pos,POS-C024184,Cc1ccc(-c2nc(N)sc2CC(=O)O)cc1C,train,8,0,1,42152
pos,POS-C024185,Cc1ccc(-c2nc(NC(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)sc2C)cc1,train,5,0,1,364690
pos,POS-C024186,Cc1ccc(-c2nc(NC(=O)c3ccc(=O)n(C)c3)sc2C)cc1,train,8,0,1,207114
pos,POS-C024187,Cc1ccc(-c2nc(NC(=O)c3sc(C)nc3C)sc2C)cc1,train,5,0,1,168663
pos,POS-C024188,Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1,train,14,0,2,537758
pos,POS-C024193,Cc1ccc(-c2nc3cnccn3c2NCCC(=O)NCC2CC2)cc1,train,8,0,1,290290
pos,POS-C024195,Cc1ccc(-c2nc3nc(C)cc(N4CCOCC4)n3n2)cc1,train,5,0,1,177074
pos,POS-C024197,Cc1ccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)C2CC2)cc1,train,5,0,1,483646
pos,POS-C024198,Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,train,13,0,1,201321
pos,POS-C024199,Cc1ccc(-c2ncc(NC(=O)c3ccc(Cl)s3)cn2)cc1,train,5,0,1,117193
pos,POS-C024201,Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1,train,5,0,1,522126
pos,POS-C024203,Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1,train,5,0,1,366352
pos,POS-C024204,Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1,train,5,0,1,552898
pos,POS-C024205,Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccco3)=NN2C(=O)CNCCO)cc1,train,5,0,1,392081
pos,POS-C024206,Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1,train,24,0,1,139781
pos,POS-C024207,Cc1ccc(-c2nn(C(C)(C)CNC(=O)c3ccncc3)c3ncnc(N)c23)cc1,train,8,0,1,336784
pos,POS-C024208,Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N2CCCC(C)(CO)C2)cc1,train,8,0,1,379444
pos,POS-C024210,Cc1ccc(-c2nnc(-c3ccc(Br)o3)o2)cc1,train,5,0,1,54467
pos,POS-C024212,Cc1ccc(-c2nnc(-n3cnc4ccccc43)c3ccccc23)cc1,train,6,0,1,328391
pos,POS-C024214,Cc1ccc(-c2nnc(C)c3nn(-c4ccc(C)cc4)cc23)cc1,train,6,0,1,278142
pos,POS-C024215,Cc1ccc(-c2nnc(CN3CCC(OCC4CCCCO4)CC3)o2)cc1,train,8,0,1,325170
pos,POS-C024216,Cc1ccc(-c2nnc(CSc3nccc4ccccc34)o2)cc1,train,5,0,1,240426
pos,POS-C024217,Cc1ccc(-c2nnc(CSc3nnc(-c4cccs4)o3)o2)o1,train,10,0,1,55705
pos,POS-C024218,Cc1ccc(-c2nnc(Cc3nc(-c4ccccn4)no3)o2)cc1F,train,8,0,1,521622
pos,POS-C024219,Cc1ccc(-c2nnc(Cc3nc(-c4ccncc4)no3)o2)cc1C,train,5,0,1,202408
pos,POS-C024222,Cc1ccc(-c2nnc(SCC(=O)Nc3nccs3)n2N)cc1,train,6,0,1,62283
pos,POS-C024223,Cc1ccc(-c2nnc(SCCN3CCCCC3)n2C)cc1,train,8,0,1,193476
pos,POS-C024224,Cc1ccc(-c2nnc(SCCN3CCOCC3)n2N)cc1,train,8,0,1,109234
pos,POS-C024225,Cc1ccc(-c2nnc(SCCN3CCOCC3)o2)cc1,train,8,0,1,103054
pos,POS-C024226,Cc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4nccs4)n3)o2)cc1,train,8,0,1,205150
pos,POS-C024227,Cc1ccc(-c2nnc3sc(-c4cc(C)on4)nn3c2=O)cc1,train,5,0,1,82914
pos,POS-C024228,Cc1ccc(-c2nnc3sc(-c4ccco4)nn23)cc1,train,5,0,1,55741
pos,POS-C024229,Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1,train,10,0,1,455826
pos,POS-C024230,Cc1ccc(-c2nnc3sc(Cc4cccc(Cl)c4)nn23)cc1,train,8,0,1,157518
pos,POS-C024231,Cc1ccc(-c2nnco2)cc1NC(=O)N1CCCC1,train,5,0,1,510119
pos,POS-C024232,Cc1ccc(-c2nnn(CC(=O)N(C)c3ccc(F)cc3)n2)cc1,train,8,0,1,164332
pos,POS-C024234,Cc1ccc(-c2nnn(CC(=O)NC3CCCN(c4cccnn4)C3)n2)cc1,train,8,0,1,260824
pos,POS-C024235,Cc1ccc(-c2noc(-c3cccc(S(=O)(=O)NCc4ccc(C)o4)c3)n2)cc1,train,5,0,1,307392
pos,POS-C024238,Cc1ccc(-c2noc(C(C)n3ccc(C(F)(F)F)n3)n2)c(=O)n1C,train,8,0,1,87575
pos,POS-C024240,Cc1ccc(-c2noc(C3CCCN3C(=O)C3CC(=O)N(c4ccc(C)c(C)c4)C3)n2)cc1,train,8,0,1,386346
pos,POS-C024244,Cc1ccc(-c2noc(CN3CCN(CC(O)C(C)(C)C)CC3)n2)cc1,train,8,0,1,301078
pos,POS-C024246,Cc1ccc(-c2noc(CSc3nc(=O)c(C)c(C)[nH]3)n2)cc1,train,16,0,1,127981
pos,POS-C024248,Cc1ccc(-c2nonc2NC(=O)c2cccc(Cl)c2)cc1C,train,5,0,1,158785
pos,POS-C024249,Cc1ccc(-c2nsc(C(=O)N3CCCC(C)C3)c2N)cc1,train,8,0,1,184103
pos,POS-C024251,Cc1ccc(-c2ocnc2C(=O)O)cc1,train,5,0,1,21302
pos,POS-C024252,Cc1ccc(-c2oncc2-c2nnnn2-c2ccc(C)cc2)cc1,train,8,0,1,202305
pos,POS-C024254,Cc1ccc(-n2[nH]c(C(=O)O)cc2=O)cc1,train,7,0,1,10720
pos,POS-C024259,Cc1ccc(-n2c(-c3ccccc3)cc(-c3ccccc3)nc2=O)cc1,train,5,0,1,348167
pos,POS-C024260,Cc1ccc(-n2c(-c3cccnc3)nc3ccccc3c2=O)cc1,train,6,0,1,274721
pos,POS-C024261,Cc1ccc(-n2c(-c3ccco3)nc3ccccc3c2=O)c(C)c1,train,6,0,1,537255
pos,POS-C024262,Cc1ccc(-n2c(=O)[nH]c3c(C(=O)NCCN4CCOCC4)cn(C)c3c2=O)cc1,train,7,0,1,320689
pos,POS-C024263,Cc1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(C)c1,train,5,0,1,488976
pos,POS-C024264,Cc1ccc(-n2c(C)ccc2C)c(C(=O)O)c1,train,10,0,1,64743
pos,POS-C024265,Cc1ccc(-n2c(C)cn(C(=O)c3ccccc3)c2=S)cc1,train,5,0,1,527926
pos,POS-C024266,Cc1ccc(-n2c(C)nc3cc(Cl)ccc3c2=O)nc1,train,8,0,1,83198
pos,POS-C024267,Cc1ccc(-n2c(C)nc3ncnc(-c4ccccc4)c32)cc1,train,8,0,1,241926
pos,POS-C024268,Cc1ccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)cc1,train,13,0,1,160246
pos,POS-C024269,Cc1ccc(-n2c(N3CCC(C(=O)NCC4CC4)CC3)nc3ccsc3c2=O)cc1,train,8,0,1,356094
pos,POS-C024270,Cc1ccc(-n2cc(C(=O)N3CCC(NC(=O)c4cccc(N(C)C)c4)CC3)nn2)cc1C,train,8,0,1,380237
pos,POS-C024271,Cc1ccc(-n2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2)cc1,train,8,0,1,529892
pos,POS-C024272,Cc1ccc(-n2cc(C(=O)NC(C)CCc3ccccc3)nn2)cc1C,train,5,0,1,318221
pos,POS-C024273,Cc1ccc(-n2cc(C(=O)NCCC3=CCCCC3)nn2)cc1,train,5,0,1,475614
pos,POS-C024274,Cc1ccc(-n2cc(C(=O)NCCCOC(C)C)nn2)cc1C,train,5,0,1,471030
pos,POS-C024276,Cc1ccc(-n2cc(C(=O)O)nn2)cc1,train,8,0,1,9517
pos,POS-C024278,Cc1ccc(-n2cc(NC(=O)NC3(CO)CCOC3)cn2)c(C)c1,train,8,0,1,188488
pos,POS-C024280,Cc1ccc(-n2cc3c(C)nn(CCCC(=O)NCCc4ccc(F)cc4)c(=O)c3n2)cc1,train,5,0,1,377114
pos,POS-C024281,Cc1ccc(-n2cccc2CC(=O)N(C)Cc2ccccc2)cc1,train,5,0,1,312949
pos,POS-C024282,Cc1ccc(-n2cccc2CC(=O)N2CCC(N3CCCCC3)CC2)cc1,train,8,0,1,359555
pos,POS-C024283,Cc1ccc(-n2cccc2CC(=O)NCCCN2CCCCC2)cc1,train,8,0,1,325075
pos,POS-C024284,Cc1ccc(-n2cccc2CC(=O)NCc2ccc3c(c2)OCO3)cc1,train,8,0,1,308659
pos,POS-C024285,Cc1ccc(-n2cccc2CC(=O)NCc2ccncc2)cc1,train,8,0,1,479239
pos,POS-C024286,Cc1ccc(-n2ccnc(NCCC3=CCCCC3)c2=O)cc1F,train,8,0,1,258326
pos,POS-C024287,Cc1ccc(-n2ccnc2)c(C(=O)O)c1,train,7,0,1,503763
pos,POS-C024290,Cc1ccc(-n2cnc(N)c2C(=O)c2ccccc2)cc1,train,8,0,1,466054
pos,POS-C024291,Cc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1,train,12,0,1,204905
pos,POS-C024292,Cc1ccc(-n2cnc3scc(-c4cccs4)c3c2=O)cc1,train,6,0,1,156978
pos,POS-C024294,Cc1ccc(-n2cnnc2SCC(=O)N2CCC(C3CC3)C2)cc1,train,8,0,1,226108
pos,POS-C024295,Cc1ccc(-n2nc(C(=O)N(C)c3ccccc3)nc2C)cc1,train,9,0,1,211434
pos,POS-C024296,Cc1ccc(-n2nc(C(=O)Nc3cccc(C4(C)NC(=O)NC4=O)c3)c3c2CCC3)c(F)c1,train,8,0,1,363620
pos,POS-C024298,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1,train,8,0,1,408839
pos,POS-C024302,Cc1ccc(-n2nc(C)c(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2C)cc1,train,5,0,1,320589
pos,POS-C024303,Cc1ccc(-n2nc(C)c3sc(N(C)CC(=O)N4CCC5(CC4)OCCO5)nc32)cc1,train,8,0,1,342466
pos,POS-C024304,Cc1ccc(-n2nc(N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)ccc2=O)cc1Cl,train,5,0,1,376504
pos,POS-C024305,Cc1ccc(-n2nc(NC(=O)N3CCCC3C(=O)NC3CC3)cc2C)cc1,train,8,0,1,295435
pos,POS-C024306,Cc1ccc(-n2nc3c(=O)n(CC(=O)c4ccc(F)cc4)nc(C)c3c2C)cc1,train,8,0,1,544701
pos,POS-C024307,Cc1ccc(-n2nc3c(N4CCOCC4)nnc(C)c3c2C)cc1,train,6,0,1,222132
pos,POS-C024308,Cc1ccc(-n2nc3c(SCC#N)nnc(C)c3c2C)cc1,train,16,0,1,124871
pos,POS-C024311,Cc1ccc(-n2ncc(C(=O)O)c2C(C)C)cc1,train,8,0,1,66334
pos,POS-C024312,Cc1ccc(-n2ncc(C(=O)O)c2C)cc1,train,8,0,1,24229
pos,POS-C024313,Cc1ccc(-n2ncc(SCc3ccccc3)c(Cl)c2=O)cc1,train,5,0,1,201460
pos,POS-C024315,Cc1ccc(-n2ncc3c(=O)n(Cc4cccc(C(F)(F)F)c4)cnc32)c(C)c1,train,8,0,1,304077
pos,POS-C024316,Cc1ccc(-n2ncc3c(=O)n(Cc4ccccn4)cnc32)c(C)c1,train,8,0,1,243936
pos,POS-C024318,Cc1ccc(-n2ncc3c(NCc4ccccn4)ncnc32)cc1C,train,8,0,1,247443
pos,POS-C024319,Cc1ccc(-n2ncc3c2ncn2nc(-c4cccs4)nc32)c(C)c1,train,5,0,1,201035
pos,POS-C024321,Cc1ccc(-n2nccc2NC(=O)CC(C)(C)C)nn1,train,5,0,1,73935
pos,POS-C024322,Cc1ccc(-n2nnc(C(=O)NCCOc3ccc(F)cc3)n2)cc1,train,5,0,1,466462
pos,POS-C024323,Cc1ccc(-n2nnc(C(=O)NCc3ccccc3)c2C2CC2)cc1,train,8,0,1,282955
pos,POS-C024325,Cc1ccc(-n2nnc(C(=O)Nc3cccc4ncccc34)n2)cc1,train,8,0,1,200978
pos,POS-C024327,Cc1ccc(-n2nnc(C(=O)O)c2C)cc1,train,8,0,1,11768
pos,POS-C024328,Cc1ccc(-n2nnc(C(=O)O)c2C2CC2)cc1,train,8,0,1,40275
pos,POS-C024331,Cc1ccc(-n2nnnc2-c2c[nH]c3ccccc3c2=O)cc1,train,5,0,1,465662
pos,POS-C024333,Cc1ccc(-n2nnnc2-c2cnc(-c3ccc(C(N)=O)cc3)nc2C(F)(F)F)cc1,train,5,0,1,274063
pos,POS-C024334,Cc1ccc(-n2nnnc2-c2cnc(-c3cccs3)nc2-c2ccccc2F)cc1,train,8,0,1,328147
pos,POS-C024335,Cc1ccc(-n2nnnc2-c2cnc3cc4c(cc3c2C)OCO4)cc1,train,5,0,1,240619
pos,POS-C024336,Cc1ccc(-n2nnnc2-c2cnn(-c3ccc(Cl)cc3)c2)cc1,train,8,0,1,157542
pos,POS-C024337,Cc1ccc(-n2nnnc2-c2cnoc2-c2ccc(F)cc2F)cc1,train,5,0,1,156100
pos,POS-C024340,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Cc3cccc4ccccc34)CC2)cc1,train,5,0,1,494993
pos,POS-C024342,Cc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccccc3SC(F)F)CC2)cc1,train,8,0,1,487011
pos,POS-C024343,Cc1ccc(-n2nnnc2CNC(=O)CCC2CCCC2)cc1,train,9,0,1,191004
pos,POS-C024344,Cc1ccc(-n2nnnc2CNC(=O)COc2ccc3ccccc3c2)cc1C,train,8,0,1,333035
pos,POS-C024345,Cc1ccc(-n2nnnc2CNC(=O)Cc2ccccc2)cc1C,train,8,0,1,214834
pos,POS-C024346,Cc1ccc(-n2nnnc2CNC(=O)NC(C)(C)C)cc1C,train,5,0,1,111357
pos,POS-C024348,Cc1ccc(-n2nnnc2NCC(O)c2cc(C)cc(C)c2)cc1,train,8,0,1,221931
pos,POS-C024349,Cc1ccc(-n2nnnc2SCC(=O)N2CCCC2)cc1C,train,8,0,1,104254
pos,POS-C024350,Cc1ccc(-n2nnnc2SCC(=O)Nc2nccs2)cc1,train,5,0,1,39008
pos,POS-C024351,Cc1ccc(-n2nnnc2SCCOc2ccc(C)c(C)c2)cc1,train,8,0,1,219481
pos,POS-C024352,Cc1ccc(-n2nnnc2SCc2cc(=O)oc3cc(C)ccc23)cc1,train,5,0,1,242067
pos,POS-C024353,Cc1ccc(-n2sc3ccccc3c2=O)cc1,train,8,0,1,56944
pos,POS-C024355,Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1,train,8,0,1,258705
pos,POS-C024358,Cc1ccc(/C=C2\SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1,train,8,0,1,365595
pos,POS-C024359,Cc1ccc(/C=N/NC(=O)CSc2nc3ccccc3n2C)o1,train,8,0,1,128067
pos,POS-C024360,Cc1ccc(/C=N/NC(=O)Cc2c[nH]c3ccccc23)c(C)c1,train,8,0,1,479247
pos,POS-C024361,Cc1ccc(/C=N/NC(=O)c2c(Br)cnn2C)o1,train,13,0,1,11099
pos,POS-C024362,Cc1ccc(/C=N/NC(=O)c2ccc(-c3ccccc3)cc2)s1,train,8,0,1,241879
pos,POS-C024363,Cc1ccc(/C=N/NC(=O)c2ccc(C(=O)N/N=C/c3ccc(C)s3)o2)s1,train,5,0,1,204872
pos,POS-C024365,Cc1ccc(/C=N/c2sc3c(c2C(N)=O)CCCC3)s1,train,5,0,1,457448
pos,POS-C024366,Cc1ccc(=O)n(-c2cccc(F)c2)c1,train,5,0,1,21886
pos,POS-C024368,Cc1ccc(=O)n(C(C)C(=O)NC(c2ccccc2)c2ccccc2)n1,train,8,0,1,311066
pos,POS-C024370,Cc1ccc(=O)n(CC(=O)NCCc2c[nH]c3ccccc23)n1,train,5,0,1,172214
pos,POS-C024371,Cc1ccc(=O)n(CC(=O)O)n1,train,5,0,1,433919
pos,POS-C024372,Cc1ccc(=O)n(CC2CCN(CC3CCCOC3)CC2)n1,train,7,0,1,196462
pos,POS-C024373,Cc1ccc(=O)n(CC2CN(C(=O)C(C)Oc3ccccc3F)C2)n1,train,7,0,1,216767
pos,POS-C024374,Cc1ccc(=O)n(CC2CN(C(=O)C3(c4ccc(F)cc4)CC3)C2)n1,train,8,0,1,251893
pos,POS-C024375,Cc1ccc(=O)n(CC2CN(C(=O)COc3cccc(Cl)c3)C2)n1,train,8,0,1,170298
pos,POS-C024377,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4cc[nH]c4c3)C2)n1,train,8,0,1,473186
pos,POS-C024378,Cc1ccc(=O)n(CC2CN(C(=O)c3ccc4ncsc4c3)C2)n1,train,8,0,1,522810
pos,POS-C024379,Cc1ccc(=O)n(CC2CN(C(=O)c3ccccc3Cl)C2)n1,train,8,0,1,125629
pos,POS-C024381,Cc1ccc(=O)n(CC2CN(c3cnc4ccccc4n3)C2)n1,train,8,0,1,523330
pos,POS-C024382,Cc1ccc(=O)n(CC2CN(c3ncnc4cc(C)[nH]c34)C2)n1,train,5,0,1,518388
pos,POS-C024383,Cc1ccc(=O)n(CCNC(=O)c2cc(=O)c3ccccc3o2)n1,train,8,0,1,522407
pos,POS-C024384,Cc1ccc(=O)n(CCNC(=O)c2cncc(Br)c2)n1,train,5,0,1,39275
pos,POS-C024387,Cc1ccc(Br)cc1C(=O)N(C)C[C@H](O)CO,train,5,0,1,28820
pos,POS-C024389,Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1,train,5,0,1,362370
pos,POS-C024390,Cc1ccc(C#N)c(N2CCC(C(=O)N3CCCC3)CC2)n1,train,8,0,1,187551
pos,POS-C024392,Cc1ccc(C#N)c(N2CCCC(NS(=O)(=O)C3CC3)C2)n1,train,8,0,1,106487
pos,POS-C024393,Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1,train,8,0,1,258697
pos,POS-C024394,Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,train,5,0,1,520885
pos,POS-C024396,Cc1ccc(C(=O)C(C)Oc2cccc(NC(=O)c3ccco3)c2)cc1,train,5,0,1,541646
pos,POS-C024397,Cc1ccc(C(=O)C(CC(=O)c2ccsc2)S(=O)(=O)c2ccc(C)cc2)cc1,train,5,0,1,489418
pos,POS-C024399,Cc1ccc(C(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1C,train,5,0,1,305416
pos,POS-C024400,Cc1ccc(C(=O)CC(C(=O)O)c2c[nH]c3ccccc23)c(C)c1,train,5,0,1,280818
pos,POS-C024401,Cc1ccc(C(=O)CC2(O)C(=O)N(CC(N)=O)c3ccccc32)s1,train,5,0,1,164840
pos,POS-C024403,Cc1ccc(C(=O)COC(=O)c2cc(=O)[nH]c3ccc(C)cc23)cc1,train,5,0,1,277006
pos,POS-C024404,Cc1ccc(C(=O)COC(=O)c2cc3ccccc3oc2=O)cc1C,train,5,0,1,275952
pos,POS-C024405,Cc1ccc(C(=O)COC(=O)c2ccc3nc(C)c(C)nc3c2)cc1,train,8,0,1,277921
pos,POS-C024406,Cc1ccc(C(=O)COC(=O)c2n[nH]c(=O)c3ccccc23)cc1,train,5,0,1,200431
pos,POS-C024407,Cc1ccc(C(=O)COc2ccc3c(C)c(C)c(=O)oc3c2I)cc1,train,8,0,1,276574
pos,POS-C024408,Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C,train,5,0,1,541610
pos,POS-C024409,Cc1ccc(C(=O)COc2ccccc2-c2ccccc2)cc1,train,5,0,1,306055
pos,POS-C024410,Cc1ccc(C(=O)CSc2cc(C)c3ccccc3n2)cc1,train,7,0,1,244587
pos,POS-C024411,Cc1ccc(C(=O)CSc2ccc(NC(=O)C(C)C)nn2)c(C)c1,train,8,0,1,220924
pos,POS-C024412,Cc1ccc(C(=O)CSc2nc(C)c(C)c(C)c2C#N)cc1,train,5,0,1,211189
pos,POS-C024413,Cc1ccc(C(=O)CSc2nc3cc(Cl)ccc3o2)cc1,train,5,0,1,515534
pos,POS-C024414,Cc1ccc(C(=O)CSc2nc3ccccc3s2)c(C)c1,train,8,0,1,163075
pos,POS-C024417,Cc1ccc(C(=O)Cc2ccc([S+](C)[O-])cc2)cn1,train,8,0,1,91523
pos,POS-C024419,Cc1ccc(C(=O)N(C)C2CCCCC2)cc1Br,train,5,0,1,105069
pos,POS-C024420,Cc1ccc(C(=O)N(C)c2ccccc2)cc1NC(=O)c1ccc2c(c1)OCO2,train,8,0,1,349231
pos,POS-C024421,Cc1ccc(C(=O)N(CCC(=O)O)CC2CC2)cc1C,train,5,0,1,147174
pos,POS-C024422,Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1,train,5,0,1,498119
pos,POS-C024424,Cc1ccc(C(=O)N(Cc2ccco2)C2CCS(=O)(=O)C2)cc1,train,5,0,1,178107
pos,POS-C024427,Cc1ccc(C(=O)N2CC3CN(c4nccs4)CC3C2)s1,train,8,0,1,97183
pos,POS-C024428,Cc1ccc(C(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)c(C)n1,train,8,0,1,300032
pos,POS-C024429,Cc1ccc(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)o1,train,5,0,1,23653
pos,POS-C024433,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)o1,train,8,0,1,450297
pos,POS-C024434,Cc1ccc(C(=O)N2CCC(C)CC2)cc1I,train,8,0,1,71429
pos,POS-C024435,Cc1ccc(C(=O)N2CCC(F)(c3cccnc3)CC2)cn1,train,8,0,1,170891
pos,POS-C024436,Cc1ccc(C(=O)N2CCC(N3C(=O)CNC3=O)CC2)cc1F,train,5,0,1,517740
pos,POS-C024437,Cc1ccc(C(=O)N2CCC(N=C3NS(=O)(=O)c4ccccc43)CC2)cc1,train,5,0,1,285013
pos,POS-C024438,Cc1ccc(C(=O)N2CCC(NC(=O)C3Cc4ccccc4O3)CC2)cc1,train,8,0,1,337551
pos,POS-C024439,Cc1ccc(C(=O)N2CCC(NC(=O)Cc3ccc4c(c3)NC(=O)C4)CC2)cc1,train,8,0,1,354787
pos,POS-C024440,Cc1ccc(C(=O)N2CCC(NCc3ccco3)CC2)cc1,train,8,0,1,224282
pos,POS-C024441,Cc1ccc(C(=O)N2CCC(Nc3ncnn4cccc34)CC2)cc1,train,8,0,1,256890
pos,POS-C024442,Cc1ccc(C(=O)N2CCC(Oc3ncccc3Cl)CC2)cc1C,train,5,0,1,534334
pos,POS-C024443,Cc1ccc(C(=O)N2CCC(c3cc(O)[nH]n3)C2)cc1,train,8,0,1,96139
pos,POS-C024444,Cc1ccc(C(=O)N2CCC(c3nc(-c4ccncc4)n[nH]3)CC2)s1,train,5,0,1,215224
pos,POS-C024445,Cc1ccc(C(=O)N2CCC(c3noc(-c4ccco4)n3)C2)cn1,train,16,0,2,165110
pos,POS-C024446,Cc1ccc(C(=O)N2CCC(c3ocnc3C(=O)O)CC2)cc1,train,5,0,1,171603
pos,POS-C024448,Cc1ccc(C(=O)N2CCCC(C(=O)Nc3ccncc3)C2)cc1,train,8,0,1,255800
pos,POS-C024449,Cc1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1,train,8,0,1,70049
pos,POS-C024450,Cc1ccc(C(=O)N2CCCC(C)(C(=O)O)C2)nn1,train,8,0,1,46991
pos,POS-C024451,Cc1ccc(C(=O)N2CCCC(Oc3ncc(Cl)cn3)C2)cc1F,train,5,0,1,166079
pos,POS-C024452,Cc1ccc(C(=O)N2CCCC(c3nc4ccccc4[nH]3)C2)cc1C,train,8,0,1,315544
pos,POS-C024453,Cc1ccc(C(=O)N2CCCC2C(=O)NC2CCCC2)cc1,train,5,0,1,230660
pos,POS-C024454,Cc1ccc(C(=O)N2CCCCC2C(=O)O)cc1,train,8,0,1,70151
pos,POS-C024458,Cc1ccc(C(=O)N2CCCN(C(=O)c3ccc(C)cc3)CC2)cc1,train,8,0,1,317556
pos,POS-C024459,Cc1ccc(C(=O)N2CCCn3cc(-c4ccccc4)nc32)cn1,train,8,0,1,246869
pos,POS-C024462,Cc1ccc(C(=O)N2CCN(C(=O)N3CCOCC3)CC2)cc1,train,8,0,1,190266
pos,POS-C024463,Cc1ccc(C(=O)N2CCN(C(=O)NC3CC3)CC2)cc1F,train,8,0,1,141885
pos,POS-C024465,Cc1ccc(C(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1NS(C)(=O)=O,train,8,0,1,326817
pos,POS-C024467,Cc1ccc(C(=O)N2CCN(c3nc(C)c(F)c(=O)[nH]3)CC2)s1,train,5,0,1,95932
pos,POS-C024468,Cc1ccc(C(=O)N2CCN(c3nnc4ccc(C(F)(F)F)cn34)CC2)s1,train,8,0,1,522558
pos,POS-C024469,Cc1ccc(C(=O)N2CCOC(c3nn[nH]n3)C2)cc1,train,5,0,1,43806
pos,POS-C024470,Cc1ccc(C(=O)N2CCOCC2)cc1I,train,8,0,1,26683
pos,POS-C024471,Cc1ccc(C(=O)N2CCSC(c3ccco3)CC2)cc1F,train,8,0,1,467902
pos,POS-C024472,Cc1ccc(C(=O)N2CCc3ccc(S(=O)(=O)N(C)C)cc32)cn1,train,8,0,1,175950
pos,POS-C024473,Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)c(C)n1,train,8,0,1,473677
pos,POS-C024474,Cc1ccc(C(=O)NC(=O)OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,train,8,0,1,312192
pos,POS-C024477,Cc1ccc(C(=O)NC(C(=O)N2CCN3CCCC3C2)C(C)C)cc1,train,8,0,1,300048
pos,POS-C024478,Cc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1,train,8,0,1,476350
pos,POS-C024479,Cc1ccc(C(=O)NC(C)C2CN(C(=O)c3ccc(C)s3)C2)nn1,train,5,0,1,524897
pos,POS-C024480,Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1,train,5,0,1,349543
pos,POS-C024481,Cc1ccc(C(=O)NC2(CC(=O)O)CCOCC2)cc1,train,5,0,1,104811
pos,POS-C024482,Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N,train,5,0,1,489229
pos,POS-C024483,Cc1ccc(C(=O)NC2CCC(C(=O)O)C2)cc1Cl,train,8,0,1,65568
pos,POS-C024484,Cc1ccc(C(=O)NC2CCC(C(=O)O)C2)cn1,train,8,0,1,45520
pos,POS-C024485,Cc1ccc(C(=O)NC2CCN(c3ncnc4c3CCC4)C2)s1,train,5,0,1,181439
pos,POS-C024486,Cc1ccc(C(=O)NC2CCN(c3nnc4ccccn34)CC2)cc1N1CCCC1=O,train,5,0,1,356429
pos,POS-C024487,Cc1ccc(C(=O)NC2CCOC2)cc1S(C)(=O)=O,train,5,0,1,48025
pos,POS-C024488,Cc1ccc(C(=O)NCC(=O)NCc2ccn(C)n2)cc1,train,8,0,1,100174
pos,POS-C024490,Cc1ccc(C(=O)NCC(=O)O)cc1C,train,5,0,1,14922
pos,POS-C024492,Cc1ccc(C(=O)NCC(C)(O)C(=O)O)cc1Cl,train,5,0,1,449745
pos,POS-C024494,Cc1ccc(C(=O)NCC(c2ccc(F)cc2)N2CCN(C)CC2)cc1C,train,8,0,1,342906
pos,POS-C024495,Cc1ccc(C(=O)NCC(c2ccsc2)N(C)C)cc1C,train,8,0,1,469994
pos,POS-C024499,Cc1ccc(C(=O)NCC2CCN(c3ncc(F)cn3)CC2)c(C)c1,train,5,0,1,261586
pos,POS-C024500,Cc1ccc(C(=O)NCC2CN(C)CCO2)cc1Cl,train,8,0,1,510680
pos,POS-C024501,Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1,train,5,0,1,294874
pos,POS-C024503,Cc1ccc(C(=O)NCCCNC(=O)c2cccc3ccccc23)cn1,train,8,0,1,311081
pos,POS-C024504,Cc1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1C,train,8,0,1,180022
pos,POS-C024505,Cc1ccc(C(=O)NCCCNC(=O)c2cnccn2)cc1C,train,8,0,1,181122
pos,POS-C024506,Cc1ccc(C(=O)NCCCNC(=O)c2sc3cc(Cl)ccc3c2Cl)cn1,train,5,0,1,242493
pos,POS-C024508,Cc1ccc(C(=O)NCCNC(=O)Cc2ccc(Cl)cc2)cn1,train,8,0,1,523546
pos,POS-C024509,Cc1ccc(C(=O)NCCNC(=O)c2ccc3c(c2)OCCO3)cn1,train,8,0,1,214021
pos,POS-C024511,Cc1ccc(C(=O)NCCNS(=O)(=O)c2ccccc2)cn1,train,8,0,1,96838
pos,POS-C024512,Cc1ccc(C(=O)NCCc2ccc(O)cc2)c(-n2cnnn2)c1C,train,5,0,1,215077
pos,POS-C024513,Cc1ccc(C(=O)NCCc2ccc3c(c2)CCCN3C)cc1C,train,16,0,2,321520
pos,POS-C024514,Cc1ccc(C(=O)NCCc2nc3cccnc3n2C)s1,train,8,0,1,457795
pos,POS-C024516,Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,train,16,0,2,513740
pos,POS-C024517,Cc1ccc(C(=O)NCc2ccc3c(c2)ncn3C(C)C)s1,train,8,0,1,176638
pos,POS-C024518,Cc1ccc(C(=O)NCc2cccnc2)cc1Br,train,8,0,1,58567
pos,POS-C024519,Cc1ccc(C(=O)NCc2cccnc2-c2ccsc2)s1,train,8,0,1,121395
pos,POS-C024520,Cc1ccc(C(=O)NCc2cncc(-c3cccs3)c2)s1,train,8,0,1,121355
pos,POS-C024521,Cc1ccc(C(=O)NCc2nccnc2-c2ccsc2)s1,train,8,0,1,456319
pos,POS-C024522,Cc1ccc(C(=O)NNC(=S)NC(=O)COc2ccccc2)cc1,train,2,0,1,168015
pos,POS-C024523,Cc1ccc(C(=O)NO)cc1NCc1ccccc1,train,5,0,1,93342
pos,POS-C024525,Cc1ccc(C(=O)Nc2c(C(=O)N(C)C)cnn2-c2ccccc2)cc1,train,5,0,1,283167
pos,POS-C024526,Cc1ccc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc1C,train,5,0,1,289957
pos,POS-C024527,Cc1ccc(C(=O)Nc2ccc(C(=O)NCCNC(=O)c3ccccc3Cl)cc2)cc1,train,5,0,1,363453
pos,POS-C024528,Cc1ccc(C(=O)Nc2ccc(CN3CCCCC3)cc2)cc1C,train,8,0,1,321541
pos,POS-C024529,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1,train,32,0,1,401979
pos,POS-C024531,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1,train,5,0,1,401995
pos,POS-C024533,Cc1ccc(C(=O)Nc2ccc(Oc3ccnc4cc(Cl)ccc34)c(F)c2)c(=O)[nH]1,train,5,0,1,328009
pos,POS-C024535,Cc1ccc(C(=O)Nc2ccc3c(c2)nc(CSc2nccc(C)n2)n3C)cc1,train,8,0,1,333095
pos,POS-C024536,Cc1ccc(C(=O)Nc2cccc(-c3cn4ccsc4n3)c2)cc1C,train,7,0,1,481603
pos,POS-C024538,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(C4CC4)c3)n[nH]c2c1,train,5,0,1,397546
pos,POS-C024541,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12,train,8,0,1,383331
pos,POS-C024542,Cc1ccc(C(=O)Nc2cccc(C(O)c3ccccc3)c2)cc1,train,8,0,1,307589
pos,POS-C024543,Cc1ccc(C(=O)Nc2cccc(CNC(=O)N3CCOC(C(N)=O)C3)c2)cc1,train,8,0,1,318586
pos,POS-C024544,Cc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(C)cc3)c2)cc1,train,8,0,1,331524
pos,POS-C024545,Cc1ccc(C(=O)Nc2ccccc2NC(=O)c2ccc(C)o2)o1,train,7,0,1,204508
pos,POS-C024549,Cc1ccc(C(=O)Nc2nc(COc3ccccc3)cs2)cc1,train,8,0,1,204052
pos,POS-C024552,Cc1ccc(C(=O)Nc2nnc(CC(=O)N/N=C/c3ccc(Cl)cc3)s2)cc1,train,5,0,1,240996
pos,POS-C024554,Cc1ccc(C(=O)Nc2sc(Nc3ccccc3)nc2C(N)=O)cc1,train,5,0,1,204774
pos,POS-C024555,Cc1ccc(C(=O)Nc2sc3c(c2C#N)CCC(C)C3)o1,train,5,0,1,127009
pos,POS-C024556,Cc1ccc(C(=O)Nc2scc(-c3cccs3)c2C(N)=O)o1,train,10,0,2,84120
pos,POS-C024557,Cc1ccc(C(=O)O)c(=O)[nH]1,train,5,0,1,433506
pos,POS-C024558,Cc1ccc(C(=O)O)c(=O)n1C,train,8,0,1,439041
pos,POS-C024561,Cc1ccc(C(=O)O)cc1NC(=O)C1CCC1,train,8,0,1,44360
pos,POS-C024565,Cc1ccc(C(=O)O)cc1NCc1ccc2c(c1)n(C)c(=O)n2C,train,5,0,1,213811
pos,POS-C024566,Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1,train,5,0,1,160028
pos,POS-C024568,Cc1ccc(C(=O)OCC(=O)N2CCc3ccccc32)s1,train,5,0,1,125155
pos,POS-C024570,Cc1ccc(C(=O)OCCn2c(C)nc3ccccc3c2=O)cn1,train,8,0,1,207369
pos,POS-C024571,Cc1ccc(C(=O)Oc2cc(Cl)nnc2-c2ccccc2)cc1,train,8,0,1,198774
pos,POS-C024573,Cc1ccc(C(=O)Oc2ccc(Cl)c3cccnc23)cc1C,train,5,0,1,199869
pos,POS-C024574,Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,train,5,0,1,56916
pos,POS-C024575,Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,train,26,0,1,91557
pos,POS-C024577,Cc1ccc(C(=O)c2cn(CC3CCCCC3)c3cc4c(cc3c2=O)OCCO4)cc1,train,5,0,1,551019
pos,POS-C024578,Cc1ccc(C(=O)c2cn(CC3CCCOC3)c3ccc(F)cc3c2=O)cc1,train,5,0,1,546962
pos,POS-C024580,Cc1ccc(C(=O)c2sc(NCc3ccccc3)nc2N)cc1,train,8,0,1,207790
pos,POS-C024581,Cc1ccc(C(C)(C)C(=O)N2CCC(c3nc(N(C)C)n[nH]3)CC2)cc1,train,8,0,1,300340
pos,POS-C024582,Cc1ccc(C(C)(C)C)c(OCC(=O)NCc2ccco2)c1,train,5,0,1,531309
pos,POS-C024583,Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1,train,8,0,1,492864
pos,POS-C024584,Cc1ccc(C(C)C)c(OCC(=O)N/N=C2\CC(=O)CC(C)(C)C2)c1,train,8,0,1,298885
pos,POS-C024586,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)Nc2ccccc2)c1,train,5,0,1,262255
pos,POS-C024587,Cc1ccc(C(C)C)c(OCC(=O)NNC(=O)c2cc(C)[nH]n2)c1,train,8,0,1,188667
pos,POS-C024588,Cc1ccc(C(C)C)c(OCC(=O)NNC2=C(C(=O)C(F)(F)F)CCC2)c1,train,5,0,1,480159
pos,POS-C024589,Cc1ccc(C(C)C)c(OCC(=O)Nc2cccc3ncccc23)c1,train,9,0,1,313065
pos,POS-C024590,Cc1ccc(C(C)C)c(OCC(O)CN2CCC(C)CC2)c1,train,8,0,1,536916
pos,POS-C024591,Cc1ccc(C(C)C)c(OCC(O)CNC2CCCCC2)c1,train,8,0,1,536929
pos,POS-C024592,Cc1ccc(C(C)C)c(OCC(O)CNCC2CCCO2)c1,train,8,0,1,237627
pos,POS-C024595,Cc1ccc(C(C)C)c(OCCOCCN2CCNCC2)c1,train,8,0,1,477397
pos,POS-C024596,Cc1ccc(C(C)C)c(OCCSc2nc(=O)cc(C)[nH]2)c1,train,8,0,1,186559
pos,POS-C024597,Cc1ccc(C(C)C)c(OCCSc2nc(N)cc(N)n2)c1,train,14,0,2,149643
pos,POS-C024599,Cc1ccc(C(C)C)c(OCCSc2ncnc3nc[nH]c23)c1,train,8,0,1,181394
pos,POS-C024600,Cc1ccc(C(C)C)c(OCc2nnc3n2CCS(=O)(=O)CC3)c1,train,8,0,1,190324
pos,POS-C024603,Cc1ccc(C(C)N(C)C(=O)NCc2cc(C)nn2C)cc1,train,8,0,1,193171
pos,POS-C024604,Cc1ccc(C(C)N(C)C(=O)c2ccc(-n3ccnc3)cc2)cc1,train,8,0,1,538828
pos,POS-C024605,Cc1ccc(C(C)NC(=O)COC(=O)c2cccc(Cl)c2)cc1,train,3,0,1,209110
pos,POS-C024606,Cc1ccc(C(C)NC(=O)COC(=O)c2cccs2)cc1,train,5,0,1,132620
pos,POS-C024607,Cc1ccc(C(C)NC(=O)c2ccc(-c3cccnc3)nc2)c(C)c1,train,8,0,1,310937
pos,POS-C024609,Cc1ccc(C(CC(=O)N2CCOCC2)c2ccccc2)c(O)c1,train,8,0,1,291202
pos,POS-C024610,Cc1ccc(C(CN2CCOCC2)NC(=O)C(=O)NCCc2sc(C)nc2C)cc1,train,5,0,1,345177
pos,POS-C024611,Cc1ccc(C(CNC(=O)C2CCCN(C)C2)N(C)C)cc1,train,8,0,1,532137
pos,POS-C024612,Cc1ccc(C(CNC(=O)Nc2cccs2)OCCO)cc1,train,5,0,1,142695
pos,POS-C024613,Cc1ccc(C(CNC(=O)c2c(F)cccc2Cl)N2CCN(C)CC2)cc1,train,8,0,1,319295
pos,POS-C024614,Cc1ccc(C(CNC(=O)c2ccc(Cl)s2)OCCO)cc1,train,5,0,1,133657
pos,POS-C024618,Cc1ccc(C(CNc2oc(C(C)(C)C)nc2C#N)N2CCOCC2)cc1,train,8,0,1,324191
pos,POS-C024619,Cc1ccc(C(F)(F)F)cc1NC(=O)N1CCC(C(=O)O)C1,train,5,0,1,509726
pos,POS-C024621,Cc1ccc(C(N)=O)cc1NC(=O)c1cnn(C(C)C)c1,train,8,0,1,100140
pos,POS-C024622,Cc1ccc(C(N)=O)cn1,train,5,0,1,433735
pos,POS-C024623,Cc1ccc(C(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)c2ccccc2)c(C)c1,train,5,0,1,402503
pos,POS-C024624,Cc1ccc(C(NC2CCCCC2)c2cccc(S(C)(=O)=O)c2)cc1,train,8,0,1,323727
pos,POS-C024627,Cc1ccc(C(O)=C2C(=O)C(=O)N(Cc3ccco3)C2c2cccs2)cc1,train,5,0,1,304714
pos,POS-C024628,Cc1ccc(C(O)CN2CCN(c3ccccc3)CC2)c(C)c1,train,5,0,1,484529
pos,POS-C024629,Cc1ccc(C(O)CN2CCN(c3ccccc3C)CC2)cc1,train,5,0,1,484519
pos,POS-C024630,Cc1ccc(C(c2sc3ncnn3c2O)N2CCCC2)o1,train,8,0,1,67103
pos,POS-C024631,Cc1ccc(C)c(-c2cc(C(=O)NC3CCN(c4nc(C)nc5c4CCCC5)CC3)[nH]n2)c1,train,5,0,1,388312
pos,POS-C024632,Cc1ccc(C)c(-c2cc3c4nnc(CCC(=O)N5CCC(C(N)=O)CC5)n4ccn3n2)c1,train,5,0,1,368417
pos,POS-C024633,Cc1ccc(C)c(-c2csc(Cc3nc(-c4ccc5c(c4)OCO5)no3)n2)c1,train,8,0,1,304338
pos,POS-C024634,Cc1ccc(C)c(-c2csc(NC(=O)c3cccs3)n2)c1,train,8,0,1,121379
pos,POS-C024635,Cc1ccc(C)c(-c2nc(-c3ccccn3)no2)c1,train,8,0,1,86018
pos,POS-C024636,Cc1ccc(C)c(-c2nnc(NC(=O)Cc3ccc(F)cc3)o2)c1,train,5,0,1,472211
pos,POS-C024637,Cc1ccc(C)c(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccs4)no3)c2=O)c1,train,5,0,1,546782
pos,POS-C024638,Cc1ccc(C)c(-n2ncc(NC(C)c3cc(C)n(C)n3)c2C)c1,train,8,0,1,267468
pos,POS-C024639,Cc1ccc(C)c(-n2ncc(NCc3nnc4n(C)c(=O)c5ccccc5n34)c2C)c1,train,5,0,1,352889
pos,POS-C024640,Cc1ccc(C)c(-n2ncc(NCc3nnc4n3CCCC4)c2C)c1,train,8,0,1,265942
pos,POS-C024641,Cc1ccc(C)c(-n2ncc(NCc3nnnn3C(C)(C)C)c2C)c1,train,8,0,1,234138
pos,POS-C024642,Cc1ccc(C)c(-n2ncc(NCc3noc(C)n3)c2C)c1,train,8,0,1,139845
pos,POS-C024644,Cc1ccc(C)c(-n2ncc3c(N4CCN(c5ccccc5)CC4)ncnc32)c1,train,5,0,1,353993
pos,POS-C024646,Cc1ccc(C)c(-n2sc3cc(F)ccc3c2=O)c1,train,8,0,1,83865
pos,POS-C024647,Cc1ccc(C)c(C(=O)CSc2nnc(-c3ccccc3C)o2)c1,train,8,0,1,246201
pos,POS-C024649,Cc1ccc(C)c(C(=O)N2CC(n3cc(CO)nn3)C2)c1,train,8,0,1,100216
pos,POS-C024651,Cc1ccc(C)c(C(=O)N2CCC3(CC(=O)c4ccccc4O3)C2)c1,train,8,0,1,311947
pos,POS-C024654,Cc1ccc(C)c(C(=O)NCC2(N3CCOCC3)CCSCC2)c1,train,8,0,1,481019
pos,POS-C024655,Cc1ccc(C)c(C(=O)NCC2(c3ccsc3)CCOCC2)c1,train,5,0,1,263376
pos,POS-C024657,Cc1ccc(C)c(C(=O)NCC2CCN(c3ccncc3)CC2)c1,train,8,0,1,294611
pos,POS-C024658,Cc1ccc(C)c(C(=O)NCc2ccc(-n3ccnc3)cc2)c1,train,6,0,1,479233
pos,POS-C024659,Cc1ccc(C)c(C(=O)NCc2nc(C)cc(N3CCOCC3)n2)c1,train,8,0,1,265368
pos,POS-C024660,Cc1ccc(C)c(C(=O)Nc2ccc(-n3ccnc3C)nc2)c1,train,6,0,1,211331
pos,POS-C024661,Cc1ccc(C)c(C(=O)Nc2cnc(-n3nc(C)cc3C)nc2)c1,train,9,0,2,214611
pos,POS-C024662,Cc1ccc(C)c(C(C)N(C)C(=O)c2ccc(S(C)(=O)=O)nc2)c1,train,5,0,1,224614
pos,POS-C024664,Cc1ccc(C)c(C(NC(=O)c2ccc(F)cc2)c2ccccc2)c1,train,5,0,1,331304
pos,POS-C024667,Cc1ccc(C)c(CN2C3CCC2CC2(C3)CN(C)C(=O)C(C)O2)c1,train,5,0,1,325737
pos,POS-C024671,Cc1ccc(C)c(CN2CCN(c3ccc(-n4cccn4)nn3)CC2)c1,train,5,0,1,293519
pos,POS-C024672,Cc1ccc(C)c(CN2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3CCC(C)C)CC2)c1,train,8,0,1,372123
pos,POS-C024673,Cc1ccc(C)c(CN2CCOC(C(=O)N3CCSCC3)C2)c1,train,8,0,1,234824
pos,POS-C024674,Cc1ccc(C)c(CNC(=O)c2c(C)sc3ccn(C)c(=O)c23)c1,train,5,0,1,534032
pos,POS-C024675,Cc1ccc(C)c(CNS(=O)(=O)c2cc(-c3csc(C)n3)sc2C)c1,train,5,0,1,217298
pos,POS-C024676,Cc1ccc(C)c(COc2coc(CSc3nncn3C)cc2=O)c1,train,5,0,1,529674
pos,POS-C024677,Cc1ccc(C)c(CSC2=NCCN2C(=O)c2ccco2)c1,train,8,0,1,523731
pos,POS-C024681,Cc1ccc(C)c(Cn2c(C(O)c3ccncc3)nc3ccc(-c4cnn(C)c4)cc32)c1,train,8,0,1,384636
pos,POS-C024682,Cc1ccc(C)c(Cn2cccc(C(=O)Nc3cccc(C)n3)c2=O)c1,train,9,0,1,311141
pos,POS-C024683,Cc1ccc(C)c(Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(-c3cccs3)c2=O)c1,train,8,0,1,322080
pos,POS-C024685,Cc1ccc(C)c(Cn2nc3ccc(S(=O)(=O)N4CCSCC4)cn3c2=O)c1,train,5,0,1,260352
pos,POS-C024687,Cc1ccc(C)c(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1,train,16,0,2,138866
pos,POS-C024688,Cc1ccc(C)c(N/C=C/C(=O)c2ccccc2)c1,train,8,0,1,467586
pos,POS-C024689,Cc1ccc(C)c(N2C(=O)CS/C2=N\NC(=O)c2ccccc2Cl)c1,train,5,0,1,203286
pos,POS-C024690,Cc1ccc(C)c(N2C(=O)N(Cc3nnc(-c4ccc(F)cc4)o3)c3ccccc3S2(=O)=O)c1,train,5,0,1,361982
pos,POS-C024691,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C)n4nccc4n3)CC2)c1,train,8,0,1,290357
pos,POS-C024693,Cc1ccc(C)c(N2CCN(C(=O)c3cn4ccccc4n3)CC2)c1,train,8,0,1,539493
pos,POS-C024694,Cc1ccc(C)c(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)c1,train,6,0,1,534939
pos,POS-C024695,Cc1ccc(C)c(N2CCN(c3ccc4nncn4n3)CC2)c1,train,8,0,1,181566
pos,POS-C024696,Cc1ccc(C)c(N2CCN(c3nc(=O)c(C)c(C)[nH]3)CC2)c1,train,8,0,1,476191
pos,POS-C024697,Cc1ccc(C)c(NC(=O)C(C)N2C(=O)C3C4C=CC(C4)C3C2=O)c1,train,8,0,1,483341
pos,POS-C024702,Cc1ccc(C)c(NC(=O)COc2ccc3oc4c(c3c2)CCCC4)c1,train,8,0,1,490192
pos,POS-C024703,Cc1ccc(C)c(NC(=O)CSc2nc(=O)cc(C)[nH]2)c1,train,8,0,1,96423
pos,POS-C024705,Cc1ccc(C)c(NC(=O)CSc2ncnc3nc(C)ncc23)c1,train,5,0,1,169281
pos,POS-C024706,Cc1ccc(C)c(NC(=O)Cc2c(Cl)cccc2Cl)c1,train,5,0,1,122410
pos,POS-C024707,Cc1ccc(C)c(NC(=O)Cn2[nH]c(-c3ccc(F)cc3)cc2=O)c1,train,8,0,1,245710
pos,POS-C024708,Cc1ccc(C)c(NC(=O)Cn2cnc(-c3noc(-c4ccncc4)n3)c2)c1,train,8,0,1,278565
pos,POS-C024710,Cc1ccc(C)c(NC(=O)N2CCCC(N3CCCC3)C2)c1,train,8,0,1,531927
pos,POS-C024711,Cc1ccc(C)c(NC(=O)N2CCc3c(c(=O)c4ccc(Cl)c(F)c4n3C)C2)c1,train,5,0,1,332288
pos,POS-C024712,Cc1ccc(C)c(NC(=O)c2cc(C)nn2-c2ccccc2)c1,train,8,0,1,479167
pos,POS-C024713,Cc1ccc(C)c(NC(=S)NCCc2ccc(F)cc2)c1,train,8,0,1,174867
pos,POS-C024714,Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,train,10,0,2,463008
pos,POS-C024716,Cc1ccc(C)c(NS(=O)(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)c1,train,8,0,1,486045
pos,POS-C024718,Cc1ccc(C)c(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,train,6,0,1,269568
pos,POS-C024719,Cc1ccc(C)c(Nc2ncnc(C3CCOCC3)c2F)c1,train,7,0,1,179213
pos,POS-C024721,Cc1ccc(C)c(OCC(=O)N2CC[C@H]3CC[C@]32c2nnc(C(C)C)o2)c1,train,16,0,1,322972
pos,POS-C024723,Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1,train,5,0,1,551601
pos,POS-C024725,Cc1ccc(C)c(OCC(=O)NNC(=S)Nc2ccccc2)c1,train,5,0,1,524086
pos,POS-C024726,Cc1ccc(C)c(OCCCCCN2CCN(C)CC2)c1C,train,8,0,1,272854
pos,POS-C024728,Cc1ccc(C)c(OCc2ccc(C(=O)Nc3ccncc3)o2)c1,train,8,0,1,246370
pos,POS-C024729,Cc1ccc(C)c(OCc2nc(C3(N)CCCC3)no2)c1,train,8,0,1,145347
pos,POS-C024732,Cc1ccc(C)c(S(=O)(=O)N(C)C(C)c2cccnc2)c1,train,8,0,1,142212
pos,POS-C024733,Cc1ccc(C)c(S(=O)(=O)N(C)Cc2c(C)nn(C)c2C)c1,train,16,0,2,150459
pos,POS-C024735,Cc1ccc(C)c(S(=O)(=O)N2CC(Oc3ccncc3)C2)c1,train,8,0,1,135020
pos,POS-C024736,Cc1ccc(C)c(S(=O)(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1,train,5,0,1,113342
pos,POS-C024737,Cc1ccc(C)c(S(=O)(=O)N2CC(c3nc4ccccc4[nH]3)C2)c1,train,5,0,1,213487
pos,POS-C024739,Cc1ccc(C)c(S(=O)(=O)N2CCC(n3cc(C4CC4)nn3)C2)c1,train,8,0,1,188258
pos,POS-C024740,Cc1ccc(C)c(S(=O)(=O)N2CCCC(Oc3cc(C)nc(C)n3)C2)c1,train,8,0,1,535882
pos,POS-C024741,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CCC(=O)O)c1,train,5,0,1,109594
pos,POS-C024742,Cc1ccc(C)c(S(=O)(=O)N2CCCC2CNC(=O)c2c(F)cccc2F)c1,train,8,0,1,286280
pos,POS-C024744,Cc1ccc(C)c(S(=O)(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)c1,train,5,0,1,488228
pos,POS-C024746,Cc1ccc(C)c(S(=O)(=O)NCC(=O)NCCc2ccccc2)c1,train,8,0,1,224723
pos,POS-C024747,Cc1ccc(C)c(S(=O)(=O)NCC(Cc2ccccn2)C(=O)O)c1,train,8,0,1,180382
pos,POS-C024748,Cc1ccc(C)c(S(=O)(=O)NCC2(N3CCOCC3)CCC2)c1,train,7,0,1,471540
pos,POS-C024750,Cc1ccc(C)c(S(=O)(=O)NCCn2ncccc2=O)c1,train,8,0,1,69267
pos,POS-C024751,Cc1ccc(C)c(S(=O)(=O)NCc2ccc(-c3ccco3)nc2)c1,train,7,0,1,210665
pos,POS-C024752,Cc1ccc(C)c(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)c2ccccc2)c1,train,8,0,1,365440
pos,POS-C024753,Cc1ccc(C)c(S(=O)(=O)Nc2cnn(CC3CCOCC3)c2)c1,train,8,0,1,190471
pos,POS-C024754,Cc1ccc(C)c2c(C)c(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)oc12,train,8,0,1,337406
pos,POS-C024756,Cc1ccc(C)c2sc(N(CCCN3CCOCC3)C(=O)c3ccc(F)cc3F)nc12,train,8,0,1,547140
pos,POS-C024757,Cc1ccc(C)c2sc(N(Cc3ccco3)C(=O)c3cccc(S(C)(=O)=O)c3)nc12,train,4,0,1,331711
pos,POS-C024758,Cc1ccc(C)c2sc(N3CC(OC(=O)c4c(F)cccc4F)C3)nc12,train,5,0,1,532738
pos,POS-C024759,Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12,train,16,0,2,517520
pos,POS-C024760,Cc1ccc(C)c2sc(N3CCN(C(=O)C(C)(C)C)CC3)nc12,train,8,0,1,233424
pos,POS-C024762,Cc1ccc(C)c2sc(OC3CCN(C(=O)Cn4c(=O)oc5ccccc54)CC3)nc12,train,5,0,1,352432
pos,POS-C024764,Cc1ccc(C)n1-c1ccsc1C(=O)O,train,13,0,1,11921
pos,POS-C024767,Cc1ccc(C)n1-n1c(C)nc2sc3c(c2c1=O)CCCC3,train,5,0,1,176652
pos,POS-C024768,Cc1ccc(C)n1CC(=O)Nc1ccc(Cn2cncn2)cc1,train,5,0,1,177014
pos,POS-C024770,Cc1ccc(C)n1CCC(=O)Nc1ccc2c(c1)nc(CO)n2C,train,5,0,1,225518
pos,POS-C024773,Cc1ccc(C2(CNc3nc4[nH]ncc4c(=O)[nH]3)CCCC2)c(C)c1,train,5,0,1,262798
pos,POS-C024774,Cc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1,train,5,0,1,476701
pos,POS-C024775,Cc1ccc(C23CC4CC(CC(C(=O)N5CCC6(CC5)NC(=O)N(C)C6=O)(C4)C2)C3)cc1C,train,5,0,1,395595
pos,POS-C024776,Cc1ccc(C2=NN(C(=O)CNCCO)C(c3cccs3)C2)cc1,train,8,0,1,220948
pos,POS-C024777,Cc1ccc(C2=NN(C(=O)c3ccccc3C)C(c3ccco3)C2)cc1,train,8,0,1,331503
pos,POS-C024778,Cc1ccc(C2=N[C@@H](c3ccccc3)CO2)c(O)c1,train,8,0,1,125007
pos,POS-C024779,Cc1ccc(C2=Nc3ccc(Cl)cc3OC2)cc1,train,8,0,1,83457
pos,POS-C024780,Cc1ccc(C2=Nn3c(nnc3C(F)(F)F)SC2)c(C)c1,train,5,0,1,36824
pos,POS-C024785,Cc1ccc(C2CC(=O)N(c3ccc(C(C)C)cc3)C(=O)C2)cc1,train,5,0,1,316492
pos,POS-C024786,Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3N2)cc1,train,8,0,1,547401
pos,POS-C024787,Cc1ccc(C2CC(c3cccc(C)c3)n3nc(N)nc3N2)cc1,train,5,0,1,534483
pos,POS-C024790,Cc1ccc(C2CC2C(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)cc1,train,5,0,1,205626
pos,POS-C024791,Cc1ccc(C2CCCCN2C(=O)Cc2ccn(C)n2)cc1,train,8,0,1,227290
pos,POS-C024792,Cc1ccc(C2CCN(C(=O)Nc3nc(C)n(C)n3)C2)c(C)c1,train,5,0,1,190887
pos,POS-C024793,Cc1ccc(C2CCN(c3nnc(C(C)NS(C)(=O)=O)n3C)C2)cc1,train,5,0,1,471230
pos,POS-C024794,Cc1ccc(C2CN(c3ncnc4cnccc34)CCO2)cc1,train,16,0,2,211358
pos,POS-C024797,Cc1ccc(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1,train,5,0,1,383712
pos,POS-C024798,Cc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)s1,train,8,0,1,241847
pos,POS-C024799,Cc1ccc(C2Nc3ccccc3NC3=C2C(=O)OC(C)C3)cc1,train,8,0,1,282327
pos,POS-C024800,Cc1ccc(CC(=O)N(C)CC2(O)CCCC2)cn1,train,8,0,1,110137
pos,POS-C024801,Cc1ccc(CC(=O)N2CCC(NC(=O)c3ccccc3)CC2)cn1,train,8,0,1,289433
pos,POS-C024802,Cc1ccc(CC(=O)N2CCC3(CC2)CC3C(=O)O)o1,train,5,0,1,104816
pos,POS-C024803,Cc1ccc(CC(=O)N2CCCC(COc3ncc(C)cn3)C2)cc1,train,8,0,1,294992
pos,POS-C024805,Cc1ccc(CC(=O)N2CCN(C(=O)C3CC3C(=O)O)CC2)cc1,train,5,0,1,224801
pos,POS-C024806,Cc1ccc(CC(=O)N2CCN(C(=O)Nc3cc(C)nn3C)CC2)cc1,train,8,0,1,267672
pos,POS-C024807,Cc1ccc(CC(=O)N2CCN(C(=O)c3ccc(F)cc3F)CC2)cc1,train,8,0,1,281609
pos,POS-C024808,Cc1ccc(CC(=O)N2CCN(CC(=O)Nc3nc4c(s3)CCC4)CC2)cc1,train,8,0,1,321920
pos,POS-C024811,Cc1ccc(CC(=O)NC2CCCN(c3nc(C)cc(=O)[nH]3)C2)cc1,train,8,0,1,264998
pos,POS-C024813,Cc1ccc(CC(=O)Nc2cc(-c3ccc(C)s3)no2)cc1,train,8,0,1,164614
pos,POS-C024814,Cc1ccc(CC(=O)Nc2ccc3sc(C)nc3c2)c(C)c1,train,8,0,1,211152
pos,POS-C024815,Cc1ccc(CC(=O)Nc2cccc(-n3ccc(C(=O)O)n3)c2)o1,train,21,0,1,522316
pos,POS-C024816,Cc1ccc(CC(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cn1,train,8,0,1,175963
pos,POS-C024817,Cc1ccc(CC(=O)Nc2nc(-c3cccs3)cs2)c(C)c1,train,8,0,1,165010
pos,POS-C024818,Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,train,16,0,2,534724
pos,POS-C024820,Cc1ccc(CC(=O)OCCNC(=O)c2ccc3ccccc3n2)cc1,train,8,0,1,308672
pos,POS-C024821,Cc1ccc(CC(N)C(=O)O)cc1,train,8,0,1,3685
pos,POS-C024823,Cc1ccc(CC(NC(=O)c2n[nH]c3c2CCC3)c2ccccn2)cc1,train,5,0,1,313446
pos,POS-C024828,Cc1ccc(CCC(=O)NC2CCCCNC2=O)c(C)c1,train,5,0,1,470922
pos,POS-C024829,Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F,train,5,0,1,538023
pos,POS-C024832,Cc1ccc(CCc2nc(-c3cc4c([nH]c3=O)CCOC4)no2)s1,train,5,0,1,167908
pos,POS-C024833,Cc1ccc(CN(C(=O)[C@H]2OCCO[C@H]2C)c2ccc(F)cc2)o1,train,5,0,1,216953
pos,POS-C024834,Cc1ccc(CN(C)C(=O)Nc2cc(C3CCCO3)nn2C)s1,train,8,0,1,149228
pos,POS-C024835,Cc1ccc(CN(C)C(=O)c2c(-c3cccs3)noc2C)o1,train,5,0,1,127198
pos,POS-C024837,Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1,train,8,0,1,488674
pos,POS-C024838,Cc1ccc(CN(Cc2ccc(-c3ccccc3S(=O)(=O)NC#N)cc2)C(=O)c2ccccc2Cl)cc1,train,5,0,1,401670
pos,POS-C024839,Cc1ccc(CN2C(=O)CCC2C(=O)N2CCCC2CC(C)O)cc1,train,8,0,1,298826
pos,POS-C024841,Cc1ccc(CN2CC(C(=O)N3CCNC(=O)C3(C)C)CC2=O)cc1,train,5,0,1,267054
pos,POS-C024842,Cc1ccc(CN2CC(C(=O)NC3CCCCCC3)CC2=O)cc1,train,8,0,1,540576
pos,POS-C024845,Cc1ccc(CN2CCNCC2)cc1NC(=O)CNc1ccc(F)c(F)c1,train,8,0,1,291816
pos,POS-C024846,Cc1ccc(CN2CCc3[nH]c4ccccc4c(=O)c3C2)cc1,train,8,0,1,282138
pos,POS-C024847,Cc1ccc(CN2CCc3ncn(CC(=O)NCc4ccc(F)cc4F)c(=O)c3C2)cc1,train,8,0,1,365205
pos,POS-C024848,Cc1ccc(CNC(=O)C(C)Oc2ccc(Cl)cc2C)cc1,train,5,0,1,216324
pos,POS-C024849,Cc1ccc(CNC(=O)C2(C(C)C)COC2)cc1S(C)(=O)=O,train,5,0,1,152070
pos,POS-C024851,Cc1ccc(CNC(=O)C2(C)CCN(C(=O)Nc3ccc(C)c(F)c3)CC2)cc1,train,5,0,1,357531
pos,POS-C024852,Cc1ccc(CNC(=O)C2CCN(C(=O)N(C)C)CC2)s1,train,5,0,1,514979
pos,POS-C024854,Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cc(-c4noc(C5CC5)n4)sc3C)CC2)o1,train,8,0,1,341293
pos,POS-C024855,Cc1ccc(CNC(=O)C2CCN(c3cnc4nccnc4c3)CC2)o1,train,5,0,1,257269
pos,POS-C024856,Cc1ccc(CNC(=O)CC(c2ccccc2)c2ccccc2)cc1,train,8,0,1,492173
pos,POS-C024857,Cc1ccc(CNC(=O)CCC2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)o1,train,5,0,1,321281
pos,POS-C024859,Cc1ccc(CNC(=O)CCc2conc2-c2ccc(F)cc2)o1,train,5,0,1,206378
pos,POS-C024860,Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,train,12,0,2,493752
pos,POS-C024861,Cc1ccc(CNC(=O)CN(Cc2ccccc2)S(C)(=O)=O)cc1,train,5,0,1,224705
pos,POS-C024862,Cc1ccc(CNC(=O)CN2C(=O)NC3(CCCCC3C)C2=O)cc1,train,8,0,1,267224
pos,POS-C024867,Cc1ccc(CNC(=O)CN2CCOC(C(=O)N3CCOCC3)C2)cc1,train,8,0,1,270262
pos,POS-C024868,Cc1ccc(CNC(=O)COc2cc(=O)n3cccc(C)c3n2)cc1,train,8,0,1,533718
pos,POS-C024869,Cc1ccc(CNC(=O)COc2cccc3ccccc23)cc1,train,5,0,1,482223
pos,POS-C024870,Cc1ccc(CNC(=O)CSc2ccc(-c3ccncc3)nn2)cc1,train,5,0,1,247341
pos,POS-C024874,Cc1ccc(CNC(=O)NCC(C)(C)C)c(-n2cc(Cl)cn2)n1,train,8,0,1,147796
pos,POS-C024875,Cc1ccc(CNC(=O)[C@H]2CCO[C@@H]2c2ccncc2)cc1F,train,8,0,1,213080
pos,POS-C024876,Cc1ccc(CNC(=O)[C@H]2OCC[C@H]2Cn2cccn2)cc1F,train,8,0,1,179292
pos,POS-C024877,Cc1ccc(CNC(=O)c2c(C)sc3ncnc(N4CCCCC4)c23)cc1,train,6,0,1,318764
pos,POS-C024879,Cc1ccc(CNC(=O)c2cc3c(s2)N(C)CCC3)cc1,train,8,0,1,469184
pos,POS-C024880,Cc1ccc(CNC(=O)c2cc3sc(Cl)cc3n2C)cc1,train,5,0,1,122631
pos,POS-C024881,Cc1ccc(CNC(=O)c2ccc(-c3ccccc3)cc2)cc1,train,5,0,1,307561
pos,POS-C024883,Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)NC(C)(C)C)cc2)cc1,train,8,0,1,368921
pos,POS-C024884,Cc1ccc(CNC(=O)c2ccc(COc3ccc(F)cc3)o2)cc1,train,8,0,1,537666
pos,POS-C024886,Cc1ccc(CNC(=O)c2coc3c2C(=O)NCC(C)(C)C3)cc1F,train,8,0,1,255295
pos,POS-C024887,Cc1ccc(CNC(=O)c2nc(N3CCSCC3)c3cnn(C)c3n2)o1,train,7,0,1,469629
pos,POS-C024888,Cc1ccc(CNC(=O)c2nn(C)c3ccc(F)cc23)n1C,train,5,0,1,517259
pos,POS-C024889,Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1,train,5,0,1,286009
pos,POS-C024890,Cc1ccc(CNCc2cccc(Oc3ncccn3)c2)cc1,train,8,0,1,479159
pos,POS-C024891,Cc1ccc(CNS(=O)(=O)c2c(C)nc3sc(C)nn23)o1,train,16,0,1,27073
pos,POS-C024893,Cc1ccc(CNS(=O)(=O)c2ccc(-c3n[nH]c(C)c3C)o2)o1,train,5,0,1,458405
pos,POS-C024894,Cc1ccc(CNS(=O)(=O)c2ccc3c(c2)C(=O)N(C)c2ncccc2O3)cc1C,train,5,0,1,332922
pos,POS-C024895,Cc1ccc(CNc2cccc(NC(=O)CC(C)C)c2)s1,train,5,0,1,470019
pos,POS-C024897,Cc1ccc(CNc2nc3ccc(F)cc3n2C)nc1C,train,8,0,1,130579
pos,POS-C024898,Cc1ccc(CNc2nccc(C(C)(C)C)n2)c(N2CCCC2)n1,train,8,0,1,270458
pos,POS-C024899,Cc1ccc(CNc2ncnc3ccc(-c4ccc(CO)o4)cc23)o1,train,8,0,1,243704
pos,POS-C024900,Cc1ccc(CNc2nnc(N3CCOCC3)c3ccccc23)cc1,train,8,0,1,539501
pos,POS-C024901,Cc1ccc(CNn2cnnc2SCC(=O)NC(C)(C)C)cc1,train,13,0,1,151766
pos,POS-C024904,Cc1ccc(COc2cccc(/C=N/NS(=O)(=O)c3ccc(C)cc3)c2)cc1,train,8,0,1,334127
pos,POS-C024905,Cc1ccc(COc2ccccc2CNCCN2CCOCC2)cc1,train,8,0,1,488564
pos,POS-C024908,Cc1ccc(CSCC(=O)N/N=C/c2sccc2C)cc1,train,13,0,2,135364
pos,POS-C024909,Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1,train,5,0,1,546967
pos,POS-C024911,Cc1ccc(CSc2nc3[nH]c(O)cc(=O)c3s2)cc1,train,8,0,1,58078
pos,POS-C024912,Cc1ccc(CSc2nc3cc(-c4ccc(F)cc4)sc3c(=O)n2N)cc1,train,5,0,1,537171
pos,POS-C024913,Cc1ccc(CSc2nnc(-c3ccc(N)cc3)n2C)cc1,train,8,0,1,468190
pos,POS-C024914,Cc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1,train,8,0,1,376632
pos,POS-C024915,Cc1ccc(Cc2ccccn2)cc1NC(=O)C1(C(=O)O)CC1,train,8,0,1,210133
pos,POS-C024916,Cc1ccc(Cc2ccccn2)cc1NC(=O)N1CCOC2(CCC2)C1,train,8,0,1,319876
pos,POS-C024917,Cc1ccc(Cc2ccccn2)cc1NC(=O)c1cncc(N2CCOCC2)c1,train,6,0,1,353688
pos,POS-C024918,Cc1ccc(Cc2n[nH]c(N(C)c3ccccc3)nc2=O)cc1,train,8,0,1,211488
pos,POS-C024919,Cc1ccc(Cc2n[nH]c(Nc3ccccc3F)nc2=O)cc1,train,5,0,1,162007
pos,POS-C024920,Cc1ccc(Cc2nc(-c3ccnc(N4CCOCC4)c3)no2)cc1,train,5,0,1,254047
pos,POS-C024921,Cc1ccc(Cc2nc(C(=O)NC3CCOC4(CCCC4)C3)cs2)cc1,train,5,0,1,321594
pos,POS-C024922,Cc1ccc(Cc2nn3c(C4CCN(C)CC4)nnc3s2)cc1C,train,5,0,1,229590
pos,POS-C024923,Cc1ccc(Cc2nnn(CC(=O)N3CCCC(C(F)(F)F)C3)n2)cc1,train,7,0,1,179058
pos,POS-C024925,Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,train,3,0,1,56159
pos,POS-C024926,Cc1ccc(Cl)c(OCC(O)CN2CCn3cncc3C2)c1,train,8,0,1,141279
pos,POS-C024928,Cc1ccc(Cl)c(S(=O)(=O)NC(=O)C(C)C)c1Cl,train,5,0,1,14018
pos,POS-C024929,Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1,train,5,0,1,512089
pos,POS-C024933,Cc1ccc(Cl)cc1C(=O)N1CCN(C(=O)c2ccccc2)CC1,train,8,0,1,248176
pos,POS-C024934,Cc1ccc(Cl)cc1N1CC(C(=O)O)CC1=O,train,8,0,1,449308
pos,POS-C024935,Cc1ccc(Cl)cc1N1CCC(CNC(=O)c2c(C)nn3cccnc23)C1,train,5,0,1,286153
pos,POS-C024936,Cc1ccc(Cl)cc1N1CCC(CNC(=O)c2c[nH]c3ncccc23)C1,train,5,0,1,284139
pos,POS-C024937,Cc1ccc(Cl)cc1N1CCC(CNC(=O)c2nc(S(C)(=O)=O)n3ccccc23)C1,train,8,0,1,315127
pos,POS-C024938,Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1,train,5,0,1,371248
pos,POS-C024942,Cc1ccc(Cl)cc1N1CCN(Cc2nc(C(C)C)no2)CC1,train,8,0,1,189432
pos,POS-C024943,Cc1ccc(Cl)cc1N1CCN(Cc2nncn2C)CC1,train,8,0,1,105285
pos,POS-C024944,Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)CCN2C(=O)CCCC2=O)CC1,train,5,0,1,476009
pos,POS-C024945,Cc1ccc(Cl)cc1N1CCN(c2nccn3nccc23)CC1,train,5,0,1,170338
pos,POS-C024946,Cc1ccc(Cl)cc1NC(=O)CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCCC2)c1,train,5,0,1,535093
pos,POS-C024947,Cc1ccc(Cl)cc1NC(=O)Cn1cnc2nc(N3CCCCC3)sc2c1=O,train,5,0,1,533881
pos,POS-C024948,Cc1ccc(Cl)cc1NC(=O)N1CCC(CC(=O)N2CCCC2)CC1,train,5,0,1,268131
pos,POS-C024949,Cc1ccc(Cl)cc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(C)o1,train,5,0,1,468389
pos,POS-C024950,Cc1ccc(Cl)cc1NC(=O)c1cc2ccc(O)cc2oc1=O,train,10,0,2,156620
pos,POS-C024951,Cc1ccc(Cl)cc1NC(=O)c1cc2n(n1)CCN(C)S2(=O)=O,train,4,0,1,63234
pos,POS-C024952,Cc1ccc(Cl)cc1NC(=O)c1ccc(OC(F)F)cc1,train,5,0,1,83149
pos,POS-C024953,Cc1ccc(Cl)cc1NC(=O)c1ccc(OC2CCOCC2)nc1,train,5,0,1,212551
pos,POS-C024956,Cc1ccc(Cl)cc1NC(=O)c1nnn(Cc2cccc(Br)c2)c1N,train,5,0,1,160863
pos,POS-C024957,Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCCC3)c2c1,train,5,0,1,478387
pos,POS-C024959,Cc1ccc(Cl)cc1S(=O)(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,train,8,0,1,205901
pos,POS-C024960,Cc1ccc(Cl)cc1S(=O)(=O)N1CCC(n2ccnn2)C1,train,8,0,1,507491
pos,POS-C024961,Cc1ccc(Cl)cc1S(=O)(=O)N1CCCC(CCC(=O)O)C1,train,5,0,1,105377
pos,POS-C024962,Cc1ccc(Cl)cc1S(=O)(=O)N1Cc2cccnc2C1,train,5,0,1,58837
pos,POS-C024963,Cc1ccc(Cl)cc1S(=O)(=O)NC1CCN(Cc2ccsc2)C1,train,8,0,1,136791
pos,POS-C024964,Cc1ccc(Cl)cc1S(=O)(=O)NCCc1ncn[nH]1,train,5,0,1,14105
pos,POS-C024965,Cc1ccc(Cn2c(=O)n(CCC(C)C)c(=O)c3cccnc32)cc1,train,5,0,1,289649
pos,POS-C024966,Cc1ccc(Cn2c(CO)cnc2SCc2ccccc2F)cc1,train,5,0,1,248818
pos,POS-C024967,Cc1ccc(Cn2cc(-c3ccncc3)cc2C(=O)N2CCN(C3CCCCC3)CC2)cc1,train,5,0,1,399754
pos,POS-C024968,Cc1ccc(Cn2cc(CN3CCN(c4ccccc4)CC3)nn2)o1,train,8,0,1,262764
pos,POS-C024969,Cc1ccc(Cn2cccc(C(=O)Nc3nccs3)c2=O)cc1,train,8,0,1,162290
pos,POS-C024971,Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1,train,8,0,1,516187
pos,POS-C024972,Cc1ccc(Cn2nc(C(=O)NC(C)c3ccccc3)ccc2=O)cc1,train,5,0,1,311128
pos,POS-C024973,Cc1ccc(Cn2nc(C(=O)N[C@@H]3C(C)(C)[C@@H]4CC[C@@]3(C)C4)cc2-c2ccc(Cl)c(C)c2)cc1,train,8,0,1,403152
pos,POS-C024974,Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)[nH]c2=O)cc1,train,5,0,1,356843
pos,POS-C024975,Cc1ccc(F)c(C(=O)NC2(C(=O)O)CC2)c1,train,8,0,1,23836
pos,POS-C024977,Cc1ccc(F)c(CNc2cnc3n[nH]c(C)c3c2)c1,train,8,0,1,457062
pos,POS-C024979,Cc1ccc(F)c(NC(=O)Cn2cc(-c3nnc(C)o3)ccc2=O)c1,train,5,0,1,162067
pos,POS-C024980,Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1,train,8,0,1,541330
pos,POS-C024982,Cc1ccc(F)cc1-n1nnc(C(=O)NCc2ccccc2F)c1C,train,8,0,1,203494
pos,POS-C024984,Cc1ccc(F)cc1C(=O)NC1CCC(C(=O)O)C1,train,8,0,1,66228
pos,POS-C024985,Cc1ccc(F)cc1C(=O)NCc1ccc(-n2ccnc2)c(F)c1,train,6,0,1,471983
pos,POS-C024986,Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1,train,8,0,1,390681
pos,POS-C024987,Cc1ccc(F)cc1C1(c2noc(C3CCc4cnn(C)c4C3)n2)CC1,train,8,0,1,284520
pos,POS-C024989,Cc1ccc(F)cc1NC(=O)C(C)n1nc2c(cc1=O)CCC2,train,5,0,1,171003
pos,POS-C024990,Cc1ccc(F)cc1NC(=O)C1CCCN1C(=O)Cc1ccccc1,train,5,0,1,284419
pos,POS-C024991,Cc1ccc(F)cc1NC(=O)c1ccc2c(c1)ncn2C,train,7,0,1,120713
pos,POS-C024992,Cc1ccc(N(C(=O)Nc2ccccc2)C2=NCCC2)cc1Cl,train,5,0,1,529018
pos,POS-C024993,Cc1ccc(N(C(=O)Nc2ccccc2C)C2=NCCC2)cc1C,train,5,0,1,289344
pos,POS-C024994,Cc1ccc(N(C)C(=O)N2CCN(C(=O)N(C)c3ccc(C)cc3)CC2)cc1,train,5,0,1,343327
pos,POS-C024995,Cc1ccc(N(C)C(=O)N2CCN(c3ccccn3)CC2)cc1,train,8,0,1,475597
pos,POS-C024996,Cc1ccc(N(C)C(=O)c2cc(C)n3nc(-c4ccccn4)cc3n2)cc1,train,5,0,1,307459
pos,POS-C024997,Cc1ccc(N(C)C(=O)c2cnn(-c3ccccc3)c2C)c(C)c1,train,8,0,1,538989
pos,POS-C024998,Cc1ccc(N(C)S(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCCC3)oc2C)cc1,train,8,0,1,546025
pos,POS-C024999,Cc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2ccc(Cl)cc2)cc1C,train,6,0,1,341815
pos,POS-C025000,Cc1ccc(N(CC(=O)NCC2CCCO2)S(C)(=O)=O)cc1C,train,8,0,1,464572
pos,POS-C025001,Cc1ccc(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)cc1,train,8,0,1,138981
pos,POS-C025002,Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,train,16,0,1,175246
pos,POS-C025003,Cc1ccc(N(Cc2ccc(C(=O)NCc3ccco3)cc2)S(C)(=O)=O)cc1C,train,5,0,1,545441
pos,POS-C025004,Cc1ccc(N(Cc2ccccc2)C(=O)c2ccncc2)cc1,train,8,0,1,277801
pos,POS-C025005,Cc1ccc(N(Cc2ccccc2OC(=O)c2cccnc2)C2=NS(=O)(=O)c3ccccc32)cc1,train,8,0,1,390737
pos,POS-C025006,Cc1ccc(N)cc1C(=O)N[C@H](C)c1cccc2ccccc12,train,8,0,1,282086
pos,POS-C025007,Cc1ccc(N2C(=O)C3N=NN(Cc4ccc(Cl)cc4)C3C2=O)cc1C,train,5,0,1,532942
pos,POS-C025008,Cc1ccc(N2C(=O)CC(N3CCc4ccccc4C3)C2=O)cc1C,train,8,0,1,313074
pos,POS-C025009,Cc1ccc(N2C(=O)CC(NCC(C)c3ccccc3)C2=O)cc1,train,8,0,1,287085
pos,POS-C025010,Cc1ccc(N2C(=O)CC(NCCN3CCOCC3)C2=O)cc1,train,8,0,1,190274
pos,POS-C025011,Cc1ccc(N2C(=O)CC(NCCc3ccc(Cl)cc3)C2=O)cc1,train,5,0,1,248250
pos,POS-C025012,Cc1ccc(N2C(=O)CCSC23C(=O)Nc2ccccc23)cc1,train,13,0,1,203920
pos,POS-C025014,Cc1ccc(N2C(=O)N(Cc3ccccc3F)S(=O)(=O)c3cccnc32)cc1,train,5,0,1,275307
pos,POS-C025015,Cc1ccc(N2C(=O)N(c3cccc(C)c3C)C3CS(=O)(=O)CC32)cc1,train,5,0,1,287164
pos,POS-C025017,Cc1ccc(N2CC(C(=O)N3CCC(Oc4nccs4)C3)CC2=O)cc1C,train,5,0,1,289846
pos,POS-C025018,Cc1ccc(N2CC(C(=O)N3CCC(c4nnc(C(F)(F)F)o4)CC3)CC2=O)cc1C,train,8,0,1,315293
pos,POS-C025020,Cc1ccc(N2CC(C(=O)NC(C)c3ccccc3)CC2=O)cc1,train,5,0,1,286986
pos,POS-C025022,Cc1ccc(N2CC(C(=O)NCc3cc(-c4ccc(F)cc4F)on3)CC2=O)cc1,train,5,0,1,330098
pos,POS-C025023,Cc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1Cl,train,10,0,2,166267
pos,POS-C025024,Cc1ccc(N2CC(C(=O)Nc3c4c(nn3C)CCC4)CC2=O)cc1,train,8,0,1,260085
pos,POS-C025025,Cc1ccc(N2CC(C(=O)Nc3nccs3)CC2=O)c(C)c1,train,7,0,1,517459
pos,POS-C025026,Cc1ccc(N2CC(C(=O)Nc3nncs3)CC2=O)cc1,train,5,0,1,61942
pos,POS-C025027,Cc1ccc(N2CC(C(=O)O)CC2=O)c(F)c1,train,8,0,1,23878
pos,POS-C025028,Cc1ccc(N2CC(C(=O)O)CC2=O)cc1C,train,9,0,1,44372
pos,POS-C025030,Cc1ccc(N2CC(C(=O)O)CCC2=O)cc1C,train,8,0,1,70127
pos,POS-C025031,Cc1ccc(N2CC(C(=O)Oc3cc(C)ccc3C)CC2=O)c(C)c1,train,8,0,1,316562
pos,POS-C025033,Cc1ccc(N2CC(CNC(=O)NCc3ccccc3)CC2=O)cc1,train,8,0,1,289654
pos,POS-C025034,Cc1ccc(N2CC(CNC(=O)Nc3c(F)cccc3F)CC2=O)cc1,train,5,0,1,248558
pos,POS-C025035,Cc1ccc(N2CC(CNC(=O)Nc3ccccc3C(F)(F)F)OC2=O)cc1,train,5,0,1,245222
pos,POS-C025036,Cc1ccc(N2CC(CNC(=O)c3c(F)cccc3F)OC2=O)cc1,train,8,0,1,203406
pos,POS-C025037,Cc1ccc(N2CC(CNS(=O)(=O)c3ccc4c(c3)CCCC4)CC2=O)cc1,train,8,0,1,340905
pos,POS-C025038,Cc1ccc(N2CC(CNS(=O)(=O)c3cccc(C(F)(F)F)c3)CC2=O)cc1,train,8,0,1,478807
pos,POS-C025039,Cc1ccc(N2CC(N(C)C(=O)CCc3ccc(F)c(C)c3)C2)nn1,train,8,0,1,261591
pos,POS-C025040,Cc1ccc(N2CC(N(C)C(=O)COc3cccc4c3OC(C)(C)C4)C2)nn1,train,5,0,1,322044
pos,POS-C025042,Cc1ccc(N2CC(N(C)C(=O)Cc3c[nH]c4ccccc34)C2)nn1,train,8,0,1,257034
pos,POS-C025043,Cc1ccc(N2CC(N(C)C(=O)NC(c3ccccc3)c3ccccc3)C2)nn1,train,8,0,1,355068
pos,POS-C025044,Cc1ccc(N2CC(N(C)C(=O)NC3CCCCC3)C2)nn1,train,8,0,1,153731
pos,POS-C025045,Cc1ccc(N2CC(N(C)C(=O)NCc3ccc(Cl)cc3)C2)nn1,train,8,0,1,178718
pos,POS-C025046,Cc1ccc(N2CC(N(C)C(=O)Nc3c(F)cccc3F)C2)nn1,train,8,0,1,130155
pos,POS-C025048,Cc1ccc(N2CC(N(C)C(=O)c3ccc(=O)n(Cc4ccccc4)n3)C2)nn1,train,8,0,1,314234
pos,POS-C025049,Cc1ccc(N2CC(N(C)C(=O)c3ccc(C#N)cc3)C2)nn1,train,8,0,1,523359
pos,POS-C025054,Cc1ccc(N2CC(N(C)C(=O)c3sc(-c4ccccc4)nc3C)C2)nn1,train,8,0,1,285514
pos,POS-C025055,Cc1ccc(N2CC(N(C)S(=O)(=O)CCc3ccccc3)C2)nn1,train,8,0,1,188336
pos,POS-C025057,Cc1ccc(N2CC(N(C)c3nc4ccc(F)cc4o3)C2)nn1,train,8,0,1,126762
pos,POS-C025058,Cc1ccc(N2CC(N(C)c3nc4ccccc4nc3C)C2)nn1,train,4,0,1,219660
pos,POS-C025059,Cc1ccc(N2CC(N(C)c3nccc(C(F)(F)F)n3)C2)nn1,train,8,0,1,454082
pos,POS-C025060,Cc1ccc(N2CC(NC(=O)C3CCCCC3)CC2=O)cc1,train,5,0,1,230686
pos,POS-C025063,Cc1ccc(N2CC(NC(=O)NCc3ccccn3)CC2=O)cc1C,train,8,0,1,260109
pos,POS-C025064,Cc1ccc(N2CC(NC(=O)Nc3cccc(C)n3)CC2=O)cc1,train,8,0,1,218741
pos,POS-C025065,Cc1ccc(N2CC(c3nc(-c4cccs4)no3)CC2=O)cc1F,train,5,0,1,521958
pos,POS-C025066,Cc1ccc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)nn1,train,8,0,1,471040
pos,POS-C025067,Cc1ccc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)nn1,train,8,0,1,531729
pos,POS-C025068,Cc1ccc(N2CC3CN(C(=O)c4cc(C)on4)CC3C2)nn1,train,13,0,1,140050
pos,POS-C025069,Cc1ccc(N2CC3CN(C(=O)c4ccccc4Cl)CC3C2)nn1,train,8,0,1,212677
pos,POS-C025071,Cc1ccc(N2CC3CN(c4nc5ccccc5s4)CC3C2)nn1,train,5,0,1,529795
pos,POS-C025072,Cc1ccc(N2CC3CN(c4ncc(Cl)cn4)CC3C2)nn1,train,6,0,1,95428
pos,POS-C025073,Cc1ccc(N2CCC(C(=O)N3CCN(C4CC4)C(=O)C3)CC2)nc1,train,8,0,1,269019
pos,POS-C025075,Cc1ccc(N2CCC(C(=O)O)CC2)nc1,train,8,0,1,29198
pos,POS-C025077,Cc1ccc(N2CCC(NC(=O)NC3CCCC3)C2=O)cc1C,train,5,0,1,233024
pos,POS-C025079,Cc1ccc(N2CCC(NC(=O)c3cc(F)cc(F)c3)C2=O)cc1C,train,8,0,1,245091
pos,POS-C025080,Cc1ccc(N2CCC(NS(=O)(=O)c3cccc(F)c3)C2=O)cc1,train,13,0,1,166880
pos,POS-C025081,Cc1ccc(N2CCCC(C(=O)Nc3ccc(F)cc3F)C2)nn1,train,8,0,1,170620
pos,POS-C025082,Cc1ccc(N2CCCC(C(=O)O)C2)nc1,train,8,0,1,29211
pos,POS-C025083,Cc1ccc(N2CCCC(NC(=O)NCc3cccc(F)c3)C2)nn1,train,8,0,1,224099
pos,POS-C025085,Cc1ccc(N2CCCC(NC(=O)c3cccnc3N3CCOCC3)C2=O)cc1,train,7,0,1,341164
pos,POS-C025087,Cc1ccc(N2CCCC2)c(C(=O)O)c1,train,8,0,1,28139
pos,POS-C025088,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)NC(c1ccccc1)c1ccccc1,train,8,0,1,493861
pos,POS-C025089,Cc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1ccco1,train,5,0,1,93828
pos,POS-C025090,Cc1ccc(N2CCN(C(=O)CCC(=O)Nc3ccc4[nH]c(=O)[nH]c4n3)CC2=O)cc1,train,8,0,1,314297
pos,POS-C025091,Cc1ccc(N2CCN(C(=O)N(C)c3ccccc3)CC2)cc1Cl,train,8,0,1,534642
pos,POS-C025094,Cc1ccc(N2CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)nn1,train,16,0,2,130124
pos,POS-C025095,Cc1ccc(N2CCN(C(=O)c3ccc(C)nc3)CC2=O)cc1,train,8,0,1,473685
pos,POS-C025096,Cc1ccc(N2CCN(CC(=O)N3CCC(Oc4ccc(C)cn4)C3)C2=O)cc1,train,8,0,1,341213
pos,POS-C025098,Cc1ccc(N2CCN(Cc3ccc(Cl)cc3Cl)CC2)nn1,train,8,0,1,133156
pos,POS-C025099,Cc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C,train,5,0,1,483997
pos,POS-C025100,Cc1ccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C)no4)cs3)CC2)c(C)c1,train,8,0,1,289864
pos,POS-C025101,Cc1ccc(N2CCN(c3nc(C)cc(N4CCCC4)n3)CC2)nn1,train,8,0,1,234154
pos,POS-C025102,Cc1ccc(N2CCOCC2)c(NC(=O)C2CCCCC2)c1,train,8,0,1,234751
pos,POS-C025103,Cc1ccc(N2CCn3c(SCC(=O)N4CCN(c5ccccc5)CC4)nnc32)cc1,train,8,0,1,356479
pos,POS-C025104,Cc1ccc(N2CCn3c(SCc4ccccn4)nnc32)cc1,train,5,0,1,169328
pos,POS-C025105,Cc1ccc(N2CCn3c2nnc(C(=O)NCCCOC(C)C)c3=O)cc1,train,8,0,1,267716
pos,POS-C025106,Cc1ccc(N2CN(CC(=O)NCCC3=CCCCC3)S(=O)(=O)c3cccnc32)cc1,train,8,0,1,357923
pos,POS-C025107,Cc1ccc(N=C(C(=Nc2ccc(C)cc2)N2CCOCC2)N2CCOCC2)cc1,train,5,0,1,370240
pos,POS-C025108,Cc1ccc(N=C2SC(CC(=O)O)C(=O)N2C2CCCCC2)cc1,train,8,0,1,224637
pos,POS-C025110,Cc1ccc(NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,train,8,0,1,235840
pos,POS-C025111,Cc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1,train,7,0,1,402775
pos,POS-C025112,Cc1ccc(NC(=O)C(C)Nc2cnn(CC3CCCO3)c2)cc1C,train,7,0,1,269043
pos,POS-C025113,Cc1ccc(NC(=O)C(C)Sc2nc3nc(C)cc(C)n3n2)cc1,train,8,0,1,177660
pos,POS-C025114,Cc1ccc(NC(=O)C(C)Sc2nnc(C)n2-c2cccc(Cl)c2)cc1,train,5,0,1,248425
pos,POS-C025115,Cc1ccc(NC(=O)C(C)n2nc(C(F)(F)F)ccc2=O)nc1,train,8,0,1,509415
pos,POS-C025118,Cc1ccc(NC(=O)C23CCC(C)(C(=O)C2)C3(C)C)cc1Cl,train,5,0,1,223573
pos,POS-C025122,Cc1ccc(NC(=O)C2CC(=O)N(c3ccc(C)cc3C)C2)c(C)c1,train,8,0,1,317617
pos,POS-C025124,Cc1ccc(NC(=O)C2CC=CC2)cc1C(=O)O,train,8,0,1,64870
pos,POS-C025125,Cc1ccc(NC(=O)C2CCC(C)(C(=O)O)C2(C)C)cc1C,train,5,0,1,477043
pos,POS-C025126,Cc1ccc(NC(=O)C2CCC2)cc1C(=O)O,train,8,0,1,44422
pos,POS-C025127,Cc1ccc(NC(=O)C2CCCN(C(=O)C3(c4ccccc4)CCC3)C2)nc1,train,8,0,1,492827
pos,POS-C025128,Cc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3cnn(-c4ccccc4)c3)C2)nc1,train,8,0,1,316128
pos,POS-C025129,Cc1ccc(NC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)c(Cl)c1,train,5,0,1,251381
pos,POS-C025130,Cc1ccc(NC(=O)C2CCCN(c3ncnc4c3cnn4C)C2)nc1,train,8,0,1,222522
pos,POS-C025133,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2ccco2)c(C)c1,train,5,0,1,175745
pos,POS-C025135,Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2cccs2)cc1C,train,5,0,1,176149
pos,POS-C025136,Cc1ccc(NC(=O)CCCC(=O)Nc2ccc(C)c(C)c2)cc1C,train,8,0,1,488109
pos,POS-C025137,Cc1ccc(NC(=O)CCCC(=O)OCC(=O)c2ccccc2)cc1,train,5,0,1,285878
pos,POS-C025138,Cc1ccc(NC(=O)CCCCCC(=O)Nc2ccccc2N)cc1,train,8,0,1,294889
pos,POS-C025139,Cc1ccc(NC(=O)CCCCCCC(=O)Nc2ccccc2N)cc1,train,8,0,1,322872
pos,POS-C025140,Cc1ccc(NC(=O)CCCOc2ccc(Cl)cc2Cl)nc1,train,8,0,1,516574
pos,POS-C025142,Cc1ccc(NC(=O)CCc2c(C)[nH]c(=O)n(C)c2=O)cc1F,train,8,0,1,517716
pos,POS-C025143,Cc1ccc(NC(=O)CCc2c(C)nc3nc[nH]n3c2=O)cc1,train,5,0,1,131692
pos,POS-C025144,Cc1ccc(NC(=O)CCc2ccc3nc[nH]c3c2)cc1Cl,train,8,0,1,163325
pos,POS-C025146,Cc1ccc(NC(=O)CN2CC(c3ccccc3)CC2=O)cc1C,train,5,0,1,287093
pos,POS-C025147,Cc1ccc(NC(=O)CN2CCC(C(=O)O)CC2)c(C)c1,train,5,0,1,148348
pos,POS-C025151,Cc1ccc(NC(=O)COc2ccc(Cl)cc2)cc1N1CCCCC1=O,train,8,0,1,538701
pos,POS-C025153,Cc1ccc(NC(=O)CS(=O)(=O)c2cn(C)c3ccccc23)cc1,train,5,0,1,210561
pos,POS-C025154,Cc1ccc(NC(=O)CSCC(=O)N2CCOCC2)cc1,train,8,0,1,459607
pos,POS-C025155,Cc1ccc(NC(=O)CSCC(=O)Nc2ccccc2)c(C)c1,train,5,0,1,217255
pos,POS-C025156,Cc1ccc(NC(=O)CSCc2nc3ccccc3[nH]2)cc1,train,8,0,1,168493
pos,POS-C025159,Cc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)COC(C(C)C)C4)cc1,train,8,0,1,318285
pos,POS-C025161,Cc1ccc(NC(=O)CSc2nccn(-c3ccc4c(c3)OCCO4)c2=O)c(C)c1,train,8,0,1,332927
pos,POS-C025163,Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)n2C)cc1,train,8,0,1,211771
pos,POS-C025164,Cc1ccc(NC(=O)Cc2ccc(-c3ccccc3)cc2)nc1,train,8,0,1,277817
pos,POS-C025165,Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1N1CCCC1=O,train,8,0,1,478959
pos,POS-C025167,Cc1ccc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)c(C)c1,train,5,0,1,249274
pos,POS-C025168,Cc1ccc(NC(=O)Cn2c(C(C)C)nc3c(c2=O)CN(Cc2ccccc2)CC3)cc1C,train,8,0,1,394612
pos,POS-C025169,Cc1ccc(NC(=O)Cn2c(C)nc3onc(C)c3c2=O)c(Cl)c1,train,5,0,1,122818
pos,POS-C025170,Cc1ccc(NC(=O)Cn2cnc(C)c(C)c2=O)cc1Cl,train,5,0,1,92109
pos,POS-C025172,Cc1ccc(NC(=O)Cn2nc3ccc(SC4CCCCC4)nn3c2=O)c(Cl)c1,train,5,0,1,286179
pos,POS-C025173,Cc1ccc(NC(=O)N(C)C)c(C(=O)O)c1,train,8,0,1,15775
pos,POS-C025176,Cc1ccc(NC(=O)N/N=C/c2ccc(OCC(=O)O)cc2)cc1,train,5,0,1,168163
pos,POS-C025177,Cc1ccc(NC(=O)N2C3CCC2CC(n2cccn2)C3)cc1C,train,8,0,1,264788
pos,POS-C025178,Cc1ccc(NC(=O)N2CC(c3nc(-c4cccnc4)no3)C2)cc1C,train,8,0,1,250266
pos,POS-C025181,Cc1ccc(NC(=O)N2CCC(Oc3cc(C)nc(C)n3)CC2)cc1,train,5,0,1,265338
pos,POS-C025182,Cc1ccc(NC(=O)N2CCC(Oc3ncc(F)cn3)C2)cc1,train,8,0,1,130608
pos,POS-C025183,Cc1ccc(NC(=O)N2CCCC(COc3ncccn3)C2)cc1,train,5,0,1,225513
pos,POS-C025184,Cc1ccc(NC(=O)N2CCCC2c2nc(-c3ccccc3C)no2)cc1,train,8,0,1,313739
pos,POS-C025185,Cc1ccc(NC(=O)N2CCCN(C3CCOC3)CC2)cc1C,train,8,0,1,235931
pos,POS-C025187,Cc1ccc(NC(=O)N2CCN(C(=O)c3ccoc3C(F)(F)F)CC2)cc1,train,5,0,1,529082
pos,POS-C025188,Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1,train,5,0,1,489830
pos,POS-C025191,Cc1ccc(NC(=O)N2N=C(c3ccco3)CC2c2ccco2)cc1,train,8,0,1,243756
pos,POS-C025192,Cc1ccc(NC(=O)NC(C)[C@@H]2C[C@H](C(=O)O)C2(C)C)c(N(C)C)n1,train,8,0,1,236998
pos,POS-C025193,Cc1ccc(NC(=O)NC2(CO)CCOC2)c(C)n1,train,5,0,1,50188
pos,POS-C025194,Cc1ccc(NC(=O)NC2CCCCC2)cc1NC(=O)C1CC1,train,8,0,1,233044
pos,POS-C025195,Cc1ccc(NC(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1,train,8,0,1,166555
pos,POS-C025197,Cc1ccc(NC(=O)NCC2CCCN2C2CCCCC2)c(C)n1,train,8,0,1,536887
pos,POS-C025198,Cc1ccc(NC(=O)NCC2CCN(C3CCSC3)CC2)cc1C,train,8,0,1,272021
pos,POS-C025199,Cc1ccc(NC(=O)NCCC(CCO)c2cccs2)cc1C,train,8,0,1,531437
pos,POS-C025203,Cc1ccc(NC(=O)NCc2ccnc(N3CCCC3)n2)c(Cl)c1,train,5,0,1,178697
pos,POS-C025205,Cc1ccc(NC(=O)NCc2nccc(N3CCCC3)n2)c(C)c1,train,8,0,1,229057
pos,POS-C025207,Cc1ccc(NC(=O)NNC(=O)c2ccc(Cn3cccn3)o2)cc1,train,5,0,1,169154
pos,POS-C025209,Cc1ccc(NC(=O)Nc2c(C)nc(N3CCCC3)nc2C)cc1F,train,8,0,1,224154
pos,POS-C025210,Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2N(CC(C)C)CC(C)C)cc1,train,8,0,1,403417
pos,POS-C025211,Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\c1ccc[nH]1,train,5,0,1,497253
pos,POS-C025212,Cc1ccc(NC(=O)Nc2cc(C)nn2-c2ccccc2)cc1,train,8,0,1,211443
pos,POS-C025213,Cc1ccc(NC(=O)Nc2cc([C@H]3C[C@H]3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1,train,8,0,1,389167
pos,POS-C025214,Cc1ccc(NC(=O)Nc2ccc(NC(=O)N3CCC(C(=O)NCC4CC4)CC3)cc2)cc1,train,8,0,1,380859
pos,POS-C025216,Cc1ccc(NC(=O)Nc2cccn3nc(C4CC4)nc23)cc1,train,5,0,1,523281
pos,POS-C025217,Cc1ccc(NC(=O)Nc2cncc(Cl)n2)cn1,train,5,0,1,10253
pos,POS-C025218,Cc1ccc(NC(=O)Nc2cnn(C3CCOCC3)c2)cc1C,train,8,0,1,188149
pos,POS-C025219,Cc1ccc(NC(=O)Nc2nc3c(s2)CC(C)CC3)cc1,train,8,0,1,139697
pos,POS-C025220,Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1,train,5,0,1,378445
pos,POS-C025223,Cc1ccc(NC(=O)[C@H]2C[C@@H]2c2cncn2C)cc1C,train,5,0,1,137722
pos,POS-C025224,Cc1ccc(NC(=O)c2[nH]cnc2C(=O)Nc2ccccc2)cc1,train,8,0,1,204727
pos,POS-C025225,Cc1ccc(NC(=O)c2c(O)c3sccc3n(C)c2=O)c(Cl)c1,train,3,0,1,118572
pos,POS-C025226,Cc1ccc(NC(=O)c2cc(C(=O)Nc3ccc(C)cc3)n(C)n2)cc1,train,4,0,1,283226
pos,POS-C025229,Cc1ccc(NC(=O)c2cc(C)n(C)n2)c(C(=O)c2ccccc2)c1,train,8,0,1,280060
pos,POS-C025230,Cc1ccc(NC(=O)c2cc(N3CCCC3)ncn2)cc1F,train,8,0,1,517296
pos,POS-C025231,Cc1ccc(NC(=O)c2cc3c(nn2)CCOC3)c(Cl)c1,train,5,0,1,512713
pos,POS-C025233,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1,train,21,0,1,398889
pos,POS-C025234,Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,train,23,0,1,497765
pos,POS-C025235,Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,train,10,0,1,552984
pos,POS-C025236,Cc1ccc(NC(=O)c2ccc(CN3CC[C@H](N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1,train,22,0,1,405831
pos,POS-C025237,Cc1ccc(NC(=O)c2ccc(CSc3ccccn3)cc2)cc1,train,8,0,1,278107
pos,POS-C025238,Cc1ccc(NC(=O)c2ccc(F)cc2)cc1NC(=O)C1CC1,train,8,0,1,472402
pos,POS-C025239,Cc1ccc(NC(=O)c2ccc(F)cn2)cc1C(=O)N1CCOCC1,train,8,0,1,209593
pos,POS-C025240,Cc1ccc(NC(=O)c2ccc(N3CCOCC3)nn2)cc1Cl,train,8,0,1,129884
pos,POS-C025241,Cc1ccc(NC(=O)c2ccc(S(=O)(=O)C(C)C)cc2)c(C(=O)c2ccccc2)c1,train,5,0,1,548827
pos,POS-C025242,Cc1ccc(NC(=O)c2ccc3[nH]c(=O)n(C)c3c2)cc1-c1ncco1,train,8,0,1,242103
pos,POS-C025245,Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1,train,8,0,1,391504
pos,POS-C025246,Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1,train,8,0,1,492035
pos,POS-C025247,Cc1ccc(NC(=O)c2cccc(NC(=O)Cc3ccccc3)c2)cc1,train,5,0,1,331490
pos,POS-C025248,Cc1ccc(NC(=O)c2cccc(Oc3ccccn3)c2)cc1C,train,8,0,1,481942
pos,POS-C025251,Cc1ccc(NC(=O)c2ccccc2NC(=O)C2CC2)cc1C,train,5,0,1,252299
pos,POS-C025252,Cc1ccc(NC(=O)c2cccnc2OC2CCOC2)cc1C,train,9,0,1,217453
pos,POS-C025254,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)Cc1ccccc1,train,8,0,1,277974
pos,POS-C025255,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccco1,train,8,0,1,159813
pos,POS-C025256,Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1,train,6,0,1,376545
pos,POS-C025257,Cc1ccc(NC(=O)c2ccnc3c2nnn3C)cc1C(=O)N1CCOCC1,train,5,0,1,254457
pos,POS-C025259,Cc1ccc(NC(=O)c2cn(C)cn2)cc1C(=O)N1CCOCC1,train,8,0,1,469288
pos,POS-C025262,Cc1ccc(NC(=O)c2nnn(Cc3ccc(F)cc3)c2N)c(Br)c1,train,5,0,1,466015
pos,POS-C025263,Cc1ccc(NC(=O)c2nnn(Cc3ccccc3)c2N)cc1C,train,8,0,1,214842
pos,POS-C025264,Cc1ccc(NC(=O)c2nnn(Cc3ccccc3Cl)c2N)c(Cl)c1,train,5,0,1,161022
pos,POS-C025265,Cc1ccc(NC(=O)c2sc(-n3cccc3)nc2C(C)C)cc1F,train,5,0,1,209687
pos,POS-C025266,Cc1ccc(NC(=S)N/N=C/c2ccccc2Cl)cc1,train,5,0,1,87057
pos,POS-C025268,Cc1ccc(NC(=S)NN(C)c2nc(C)cnc2C)cc1,train,5,0,1,104425
pos,POS-C025269,Cc1ccc(NC(=S)NNC(=O)Nc2ccc(Cl)cc2)cc1,train,5,0,1,456870
pos,POS-C025271,Cc1ccc(NC(=S)Nc2ccc3nsnc3c2)cc1,train,10,0,2,58277
pos,POS-C025273,Cc1ccc(NCC(=O)O)cc1,train,5,0,1,440356
pos,POS-C025274,Cc1ccc(NCC(O)COc2cc(C)ccc2C(C)C)cc1,train,9,0,1,298461
pos,POS-C025275,Cc1ccc(NCC(O)Cn2c(C)c(C)c3ccccc32)cc1C,train,8,0,1,321533
pos,POS-C025276,Cc1ccc(NCC(O)Cn2c3ccccc3c3ccccc32)cc1,train,8,0,1,333958
pos,POS-C025277,Cc1ccc(NCCCc2ccccc2)c(N)c1,train,5,0,1,142120
pos,POS-C025278,Cc1ccc(NCCN(C)CCNc2ccnc3cc(Cl)ccc23)c2c(=O)c3ccccc3sc12,train,8,0,1,398205
pos,POS-C025279,Cc1ccc(NCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)nn1,train,8,0,1,525338
pos,POS-C025281,Cc1ccc(NCN2C(=O)C3C4C=CC(C4)C3C2=O)cc1Cl,train,5,0,1,166165
pos,POS-C025282,Cc1ccc(NCc2nc(CC(C)C)no2)cc1Br,train,5,0,1,70601
pos,POS-C025283,Cc1ccc(NCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1,train,7,0,1,214354
pos,POS-C025284,Cc1ccc(NCc2nnc(SCC#N)n2-c2ccccc2)c(C)c1,train,8,0,1,250445
pos,POS-C025288,Cc1ccc(NS(=O)(=O)c2cc(OCC(=O)Nc3nncs3)c(C)cc2Cl)cc1,train,5,0,1,205973
pos,POS-C025289,Cc1ccc(NS(=O)(=O)c2cc3c(=O)n(C)ncn3c2)cc1C,train,8,0,1,457687
pos,POS-C025290,Cc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1N1CCCCC1=O,train,5,0,1,213169
pos,POS-C025291,Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)c(C)c1,train,8,0,1,164598
pos,POS-C025292,Cc1ccc(NS(=O)(=O)c2ccn(C)n2)cc1S(=O)(=O)Nc1cccc(C(F)(F)F)c1,train,5,0,1,472334
pos,POS-C025293,Cc1ccc(Nc2c(-c3ccc(N(C)C)cc3)nc3ncccn23)cc1,train,8,0,1,311572
pos,POS-C025295,Cc1ccc(Nc2cc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)ncn2)cc1NS(C)(=O)=O,train,9,0,1,383517
pos,POS-C025296,Cc1ccc(Nc2cc(-c3ccccc3)nc3ncnn23)cc1,train,6,0,1,202261
pos,POS-C025297,Cc1ccc(Nc2cc(N[C@@H]3CCCC[C@@H]3N)nnc2C(N)=O)nc1C,train,8,0,1,234168
pos,POS-C025298,Cc1ccc(Nc2cc(Nc3ccc(C)cc3)nc(C)n2)cc1,train,7,0,1,253482
pos,POS-C025300,Cc1ccc(Nc2cccc(C(=O)NCC3(C)CCNCC3)c2)nn1,train,5,0,1,267496
pos,POS-C025301,Cc1ccc(Nc2n[nH]nc2C(=O)N(C)Cc2ccccc2)cc1C,train,8,0,1,257042
pos,POS-C025302,Cc1ccc(Nc2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cs2)cc1C,train,6,0,1,315829
pos,POS-C025303,Cc1ccc(Nc2nc(-c3sc(C)nc3C)cs2)cc1,train,8,0,1,91186
pos,POS-C025304,Cc1ccc(Nc2nc(C(=O)NCCc3c(C)noc3C)nc3ccccc23)cc1,train,8,0,1,352698
pos,POS-C025305,Cc1ccc(Nc2nc(C)cc(N3CCN(C(=O)Nc4ccc5c(c4)OCO5)CC3)n2)cc1,train,8,0,1,367628
pos,POS-C025306,Cc1ccc(Nc2nc(Cl)nc(N3CCOCC3)n2)cc1Cl,train,6,0,1,62856
pos,POS-C025308,Cc1ccc(Nc2nc(N3CCCCC3)nc3c2cnn3C)c(C)c1,train,11,0,2,265950
pos,POS-C025309,Cc1ccc(Nc2nc(N3CCN(CCO)CC3)nc3c2cnn3C)cc1C,train,5,0,1,298335
pos,POS-C025310,Cc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1,train,8,0,1,368392
pos,POS-C025311,Cc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1C,train,8,0,1,379701
pos,POS-C025314,Cc1ccc(Nc2nc(Nc3ccccc3)nc3c2cnn3C)c(C)c1,train,6,0,1,283530
pos,POS-C025315,Cc1ccc(Nc2nc(Nc3ccccc3C)c3cnn(C)c3n2)cc1,train,6,0,1,283524
pos,POS-C025317,Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1,train,5,0,1,397668
pos,POS-C025318,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)[nH]nc4c3)n2)cc1S(N)(=O)=O,train,6,0,1,285572
pos,POS-C025319,Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,train,35,0,1,316251
pos,POS-C025320,Cc1ccc(O)c(C(=O)CSc2nnc(-c3ccccc3)o2)c1,train,5,0,1,159738
pos,POS-C025322,Cc1ccc(O)c(C(=O)NCC(=O)NC2CCCCC2)c1,train,5,0,1,148270
pos,POS-C025323,Cc1ccc(O)c(C(=O)c2cnc3c(c2)COc2ccc(C)cc2-3)c1,train,14,0,2,304569
pos,POS-C025324,Cc1ccc(O)c(C(CC(=O)NCc2ccco2)c2ccccc2)c1,train,5,0,1,311955
pos,POS-C025325,Cc1ccc(O)c(NC(=O)CCc2ccccc2)c1,train,5,0,1,132456
pos,POS-C025326,Cc1ccc(O)c(NC(=O)CN2CCN(c3ccc(F)cc3)CC2)c1,train,8,0,1,258383
pos,POS-C025328,Cc1ccc(O)cc1C(=O)N1CCCC2c3ncn(C)c3CCC21,train,8,0,1,480255
pos,POS-C025330,Cc1ccc(OC(=O)C2CC(=O)N(c3ccc(C)c(C)c3)C2)cc1C,train,8,0,1,316578
pos,POS-C025331,Cc1ccc(OC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc1,train,5,0,1,250659
pos,POS-C025332,Cc1ccc(OC(=O)CCC(=O)N2CCc3ccccc32)cc1,train,5,0,1,250669
pos,POS-C025333,Cc1ccc(OC(=O)CCC(=O)NC(C)c2ccccc2)cc1,train,8,0,1,534528
pos,POS-C025334,Cc1ccc(OC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1,train,5,0,1,275490
pos,POS-C025336,Cc1ccc(OC(C)C(=O)Nc2cccc3ccccc23)cc1,train,8,0,1,482301
pos,POS-C025337,Cc1ccc(OC(C)C(=O)Nc2cccc3cccnc23)c(C)c1,train,9,0,1,282335
pos,POS-C025339,Cc1ccc(OC2CCCN(C(=O)CCc3c(C)noc3C)C2)nn1,train,8,0,1,231862
pos,POS-C025340,Cc1ccc(OC2CCCN(C(=O)Cn3cccn3)C2)nn1,train,8,0,1,103908
pos,POS-C025341,Cc1ccc(OC2CCCN(C(=O)c3c(C)nc4ccccn34)C2)nn1,train,5,0,1,257274
pos,POS-C025344,Cc1ccc(OC2CCCN(C(=O)c3cnc4ccccc4n3)C2)nn1,train,8,0,1,250290
pos,POS-C025345,Cc1ccc(OC2CCCN(S(=O)(=O)C3CCCCC3)C2)nn1,train,8,0,1,465014
pos,POS-C025347,Cc1ccc(OC2CCN(C(=O)C3CCN(S(C)(=O)=O)CC3)C2)nn1,train,8,0,1,152992
pos,POS-C025348,Cc1ccc(OC2CCN(C(=O)C3Cc4ccccc4CO3)C2)nn1,train,5,0,1,256428
pos,POS-C025350,Cc1ccc(OC2CCN(C(=O)CN(C)S(C)(=O)=O)C2)nn1,train,8,0,1,51718
pos,POS-C025352,Cc1ccc(OC2CCN(C(=O)Cc3cccs3)C2)nn1,train,5,0,1,96441
pos,POS-C025353,Cc1ccc(OC2CCN(C(=O)Cc3noc4ccccc34)C2)nn1,train,5,0,1,529386
pos,POS-C025354,Cc1ccc(OC2CCN(C(=O)N3CCN(C)CC3)C2)nn1,train,8,0,1,112984
pos,POS-C025355,Cc1ccc(OC2CCN(C(=O)NCc3ccc(Cl)cc3)C2)nc1,train,5,0,1,216118
pos,POS-C025357,Cc1ccc(OC2CCN(C(=O)c3c(C)n[nH]c3C)C2)nn1,train,8,0,1,103939
pos,POS-C025358,Cc1ccc(OC2CCN(C(=O)c3cc(C4CC4)on3)CC2)nn1,train,8,0,1,469476
pos,POS-C025359,Cc1ccc(OC2CCN(C(=O)c3cc4ccccc4[nH]3)C2)nn1,train,8,0,1,473249
pos,POS-C025360,Cc1ccc(OC2CCN(C(=O)c3ccc4cc[nH]c4c3)C2)nc1,train,8,0,1,249421
pos,POS-C025361,Cc1ccc(OC2CCN(C(=O)c3cccn(C)c3=O)C2)nn1,train,5,0,1,135902
pos,POS-C025362,Cc1ccc(OC2CCN(C(=O)c3csc(C)n3)C2)nc1,train,8,0,1,96415
pos,POS-C025365,Cc1ccc(OCC(=O)N/N=C/c2cc3c(cc2Cl)OCO3)cc1,train,21,0,1,161256
pos,POS-C025366,Cc1ccc(OCC(=O)N/N=C2\CCOc3c(C)cccc32)cc1,train,16,0,2,252640
pos,POS-C025367,Cc1ccc(OCC(=O)N2CCN(c3nccn3C)CC2)cc1,train,8,0,1,188141
pos,POS-C025368,Cc1ccc(OCC(=O)N2CCOCC2)c(Br)c1,train,5,0,1,451806
pos,POS-C025369,Cc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1C,train,8,0,1,363926
pos,POS-C025370,Cc1ccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,train,5,0,1,375516
pos,POS-C025371,Cc1ccc(OCC(=O)NCC(c2ccco2)N2CCCC2)cc1,train,5,0,1,264282
pos,POS-C025374,Cc1ccc(OCC(=O)NCCNC(=O)c2ccccn2)cc1C,train,8,0,1,221371
pos,POS-C025376,Cc1ccc(OCC(=O)N[C@H](C)c2ccccc2)c(Br)c1,train,8,0,1,169932
pos,POS-C025378,Cc1ccc(OCC(=O)Nc2ccc(Cc3ccncc3)cc2)cc1C,train,8,0,1,334055
pos,POS-C025380,Cc1ccc(OCC(=O)Nc2ccc(NC(=O)c3ccco3)c(C)c2)cc1,train,5,0,1,308792
pos,POS-C025383,Cc1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1,train,5,0,1,296509
pos,POS-C025384,Cc1ccc(OCC(O)Cn2c(COc3ccccc3)nc3ccccc32)cc1,train,8,0,1,365335
pos,POS-C025385,Cc1ccc(OCC2CCN(C(=O)C3CCOC3)CC2)nn1,train,5,0,1,150794
pos,POS-C025389,Cc1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)nn1,train,5,0,1,464946
pos,POS-C025390,Cc1ccc(OCC2CCN(C(=O)c3cc(C(C)(C)C)[nH]n3)C2)nn1,train,5,0,1,233919
pos,POS-C025393,Cc1ccc(OCC2CCN(C(=O)c3ccc(F)cc3F)CC2)nn1,train,8,0,1,212805
pos,POS-C025395,Cc1ccc(OCC2CCN(Cc3ccc(C#N)cc3)CC2)nn1,train,5,0,1,259679
pos,POS-C025397,Cc1ccc(OCC2CCN(S(=O)(=O)N(C)C)CC2)nn1,train,5,0,1,53138
pos,POS-C025398,Cc1ccc(OCC2CCN(c3ccncc3Cl)CC2)nn1,train,5,0,1,136946
pos,POS-C025399,Cc1ccc(OCC2CCN(c3nc(C)ns3)CC2)nn1,train,5,0,1,74389
pos,POS-C025401,Cc1ccc(OCC2CCN(c3nc4ccccc4n3C)C2)nn1,train,8,0,1,222108
pos,POS-C025403,Cc1ccc(OCC2CCN(c3ncnc4sccc34)CC2)nn1,train,8,0,1,177652
pos,POS-C025404,Cc1ccc(OCCC(=O)NC2CCC(=O)NC2=O)cc1,train,5,0,1,99541
pos,POS-C025407,Cc1ccc(OCCCC(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1,train,5,0,1,253164
pos,POS-C025408,Cc1ccc(OCCCC(=O)Nc2nnc(C(C)C)s2)c(C)c1,train,8,0,1,189877
pos,POS-C025409,Cc1ccc(OCCCCCc2c(C)n[nH]c2C)c(Cl)c1,train,8,0,1,189337
pos,POS-C025410,Cc1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1,train,5,0,1,524573
pos,POS-C025411,Cc1ccc(OCCNC(=O)CCc2ccccc2F)cc1,train,8,0,1,530194
pos,POS-C025413,Cc1ccc(OCCNC(=O)c2cncc(Br)c2)cc1C,train,5,0,1,129289
pos,POS-C025414,Cc1ccc(OCCOCCNC2CCCC2)c(I)c1,train,8,0,1,152364
pos,POS-C025415,Cc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1C,train,5,0,1,97614
pos,POS-C025416,Cc1ccc(OCCSc2ncccn2)c(Br)c1,train,5,0,1,39178
pos,POS-C025418,Cc1ccc(OC[C@H](O)[C@@H](C)NC(C)C)c2c1CCC2,train,24,0,1,196773
pos,POS-C025419,Cc1ccc(OCc2ccc(C(=O)NCc3cccnc3)cc2)cc1C,train,8,0,1,334071
pos,POS-C025420,Cc1ccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)o2)cc1C,train,8,0,1,537682
pos,POS-C025424,Cc1ccc(OCc2nnc(NC(=O)Cc3cccs3)s2)cc1,train,8,0,1,124277
pos,POS-C025425,Cc1ccc(OCc2nnc3sc(-c4cc(C)on4)nn23)cc1,train,8,0,1,86204
pos,POS-C025427,Cc1ccc(Oc2ccc(N(C)C(=O)Cc3ccccc3)cc2)nn1,train,8,0,1,280123
pos,POS-C025429,Cc1ccc(Oc2ccc(NC(=O)c3ccccc3C(=O)O)cc2)cc1,train,5,0,1,304665
pos,POS-C025430,Cc1ccc(Oc2ccc(NC(=O)c3ccncc3)cc2)cc1C,train,8,0,1,481865
pos,POS-C025431,Cc1ccc(Oc2ccc(Nc3cc(C(C)C)ncn3)cc2)nn1,train,7,0,1,214511
pos,POS-C025432,Cc1ccc(Oc2ccccc2CNC(=O)C2CCNC(=O)C2)cc1,train,5,0,1,483172
pos,POS-C025434,Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O,train,4,0,1,390572
pos,POS-C025435,Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cc1C(=O)O,train,5,0,1,361737
pos,POS-C025436,Cc1ccc(S(=O)(=O)CC(=O)N2CCc3ccccc32)cc1,train,8,0,1,169548
pos,POS-C025437,Cc1ccc(S(=O)(=O)CC(=O)N2c3ccccc3CC2C)cc1,train,8,0,1,215540
pos,POS-C025438,Cc1ccc(S(=O)(=O)CC(=O)NC2CCCCCC2)cc1C,train,8,0,1,471323
pos,POS-C025442,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ccc(Cl)cc2)cc1,train,5,0,1,516683
pos,POS-C025443,Cc1ccc(S(=O)(=O)CCC(=O)Nc2ncn(Cc3cccc(F)c3)n2)cc1,train,8,0,1,533379
pos,POS-C025445,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2)cc1,train,5,0,1,178076
pos,POS-C025446,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccccc2-c2nc3ccccc3[nH]2)cc1,train,8,0,1,364729
pos,POS-C025447,Cc1ccc(S(=O)(=O)CCCCCC(=O)c2ccccc2)cc1,train,8,0,1,260896
pos,POS-C025448,Cc1ccc(S(=O)(=O)CCCN2C(=O)NC(C)(c3ccc(F)cc3F)C2=O)cc1,train,5,0,1,281655
pos,POS-C025451,Cc1ccc(S(=O)(=O)Cc2nc3cc(C)c(C)cc3[nH]c2=O)cc1,train,5,0,1,210590
pos,POS-C025452,Cc1ccc(S(=O)(=O)Cc2nc3ccccc3[nH]c2=O)cc1,train,8,0,1,121187
pos,POS-C025453,Cc1ccc(S(=O)(=O)Cc2nnc(C)n2C)cc1C,train,8,0,1,46891
pos,POS-C025456,Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C,train,8,0,1,299014
pos,POS-C025457,Cc1ccc(S(=O)(=O)N(C)C2CCNC2=O)c2cccnc12,train,5,0,1,96680
pos,POS-C025458,Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCOCC2)cc1,train,8,0,1,75543
pos,POS-C025459,Cc1ccc(S(=O)(=O)N(C)CC(=O)c2ccccc2)cc1,train,5,0,1,132648
pos,POS-C025461,Cc1ccc(S(=O)(=O)N(C)CCc2c[nH]c3ccccc23)cc1,train,5,0,1,217260
pos,POS-C025463,Cc1ccc(S(=O)(=O)N(C)Cc2ncn[nH]2)c(C)c1,train,16,0,1,29713
pos,POS-C025465,Cc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCc3ccco3)cc2)cc1,train,5,0,1,538501
pos,POS-C025467,Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2cc(C)cc(C)c2)cc1,train,8,0,1,368102
pos,POS-C025468,Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc3c(c2)OCCO3)Cc2ccc(Cl)cc2)cc1,train,8,0,1,364301
pos,POS-C025469,Cc1ccc(S(=O)(=O)N(CC(O)COc2ccccc2)c2ccc(F)cc2)cc1,train,5,0,1,545200
pos,POS-C025470,Cc1ccc(S(=O)(=O)N(CCO)CCO)c(C)c1,train,5,0,1,32423
pos,POS-C025471,Cc1ccc(S(=O)(=O)N(Cc2ccco2)c2ccccn2)cc1,train,8,0,1,466620
pos,POS-C025474,Cc1ccc(S(=O)(=O)N/N=C/c2ccc(OCc3ccccc3F)cc2)cc1,train,8,0,1,486011
pos,POS-C025475,Cc1ccc(S(=O)(=O)N/N=C2/C/C(=N\NS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1,train,5,0,1,351371
pos,POS-C025476,Cc1ccc(S(=O)(=O)N/N=C2\C(C)CCC3(O)C(C)CCC(C(C)C)C23)cc1,train,8,0,1,346687
pos,POS-C025478,Cc1ccc(S(=O)(=O)N2C(=O)OCc3ccccc32)cc1,train,5,0,1,86486
pos,POS-C025479,Cc1ccc(S(=O)(=O)N2C3CCC2CC(n2ccnc2)C3)c(C)c1,train,16,0,2,227809
pos,POS-C025480,Cc1ccc(S(=O)(=O)N2CC(Oc3cccnc3)C2)cc1C,train,8,0,1,135033
pos,POS-C025481,Cc1ccc(S(=O)(=O)N2CC3CCC2C3)cc1C(=O)O,train,1,0,1,70482
pos,POS-C025482,Cc1ccc(S(=O)(=O)N2CC3CCN(C)CC3C2)c(C)c1,train,7,0,1,521073
pos,POS-C025483,Cc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCCO4)CC2)cc1,train,8,0,1,318040
pos,POS-C025484,Cc1ccc(S(=O)(=O)N2CCC(N3CCNCC3)C2)cc1C(N)=O,train,8,0,1,152886
pos,POS-C025485,Cc1ccc(S(=O)(=O)N2CCC(Oc3cc(C)nc(C)n3)C2)cc1,train,8,0,1,183820
pos,POS-C025486,Cc1ccc(S(=O)(=O)N2CCC(Oc3ncccc3Br)C2)cc1C,train,5,0,1,173782
pos,POS-C025487,Cc1ccc(S(=O)(=O)N2CCC(c3cncn3C)CC2)cc1C,train,6,0,1,189858
pos,POS-C025488,Cc1ccc(S(=O)(=O)N2CCC(c3nccn3C)C2)cc1N(C)C,train,5,0,1,526415
pos,POS-C025493,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ccncc3)C2)c(C)c1,train,8,0,1,224739
pos,POS-C025494,Cc1ccc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)s1,train,8,0,1,510293
pos,POS-C025496,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2nc3c(s2)CCC3)cc1,train,8,0,1,474742
pos,POS-C025499,Cc1ccc(S(=O)(=O)N2CCCC2c2nc(-c3n[nH]c4ccccc34)no2)cc1,train,5,0,1,280668
pos,POS-C025500,Cc1ccc(S(=O)(=O)N2CCCC2c2nncn2C)cc1C(N)=O,train,8,0,1,104151
pos,POS-C025501,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)NCC1CCC(F)(F)CC1,train,5,0,1,298605
pos,POS-C025502,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1C(=O)O,train,5,0,1,48098
pos,POS-C025504,Cc1ccc(S(=O)(=O)N2CCCN(C3CCC3)CC2)cc1C,train,7,0,1,195581
pos,POS-C025505,Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)O)cc1,train,8,0,1,28586
pos,POS-C025506,Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2ccc(F)cc2)cc1,train,8,0,1,467871
pos,POS-C025510,Cc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCC3)CC2)cc1,train,8,0,1,150924
pos,POS-C025511,Cc1ccc(S(=O)(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)cc1C,train,5,0,1,267693
pos,POS-C025513,Cc1ccc(S(=O)(=O)N2CCN(Cc3nnnn3-c3ccc(F)c(F)c3)CC2)c(C)c1,train,8,0,1,483048
pos,POS-C025514,Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCCC5)CC2)cc1,train,6,0,1,545955
pos,POS-C025515,Cc1ccc(S(=O)(=O)N2CCN(c3ncnc4c3nnn4C)CC2)c(C)c1,train,8,0,1,185142
pos,POS-C025517,Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)NC1CC1,train,5,0,1,106026
pos,POS-C025519,Cc1ccc(S(=O)(=O)N2CCc3ccc(N)cc3C2)cc1,train,8,0,1,134746
pos,POS-C025520,Cc1ccc(S(=O)(=O)N2CCc3ccccc32)c(C)c1NS(C)(=O)=O,train,5,0,1,180506
pos,POS-C025521,Cc1ccc(S(=O)(=O)N2CCc3ccccc3C2)c(C)c1C,train,5,0,1,222695
pos,POS-C025523,Cc1ccc(S(=O)(=O)N2c3ccccc3NCC2C(N)=O)cc1,train,5,0,1,131111
pos,POS-C025525,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,train,16,0,1,76885
pos,POS-C025526,Cc1ccc(S(=O)(=O)NC(=O)Nc2nc3ccccc3s2)cc1,train,5,0,1,86121
pos,POS-C025527,Cc1ccc(S(=O)(=O)NC(=O)c2cc(C)n(-c3ccccc3)n2)cc1,train,5,0,1,207517
pos,POS-C025528,Cc1ccc(S(=O)(=O)NC(=O)c2ccco2)cc1C,train,5,0,1,40826
pos,POS-C025529,Cc1ccc(S(=O)(=O)NC(=O)c2ccn(Cc3ccccc3)n2)cc1,train,5,0,1,207522
pos,POS-C025531,Cc1ccc(S(=O)(=O)NC(=O)c2csc(-c3ccccn3)n2)cc1,train,8,0,1,119424
pos,POS-C025532,Cc1ccc(S(=O)(=O)NC(C(=O)NCC2(C)CCN(C)CC2)C(C)O)cc1,train,7,0,1,272699
pos,POS-C025535,Cc1ccc(S(=O)(=O)NC(CCN2CCC(O)CC2)c2ccccc2)cc1,train,5,0,1,324062
pos,POS-C025536,Cc1ccc(S(=O)(=O)NC2C=CC(C(=O)O)C2)cc1C,train,5,0,1,70483
pos,POS-C025537,Cc1ccc(S(=O)(=O)NC2CC(=O)N(c3ccccc3)C2)cc1,train,5,0,1,468085
pos,POS-C025539,Cc1ccc(S(=O)(=O)NC2CC2)cc1C(N)=O,train,5,0,1,15868
pos,POS-C025540,Cc1ccc(S(=O)(=O)NC2CN(c3cnccn3)C2)cc1Cl,train,8,0,1,63192
pos,POS-C025541,Cc1ccc(S(=O)(=O)NCC(c2cccc3ccccc23)N2CCOCC2)cc1C,train,8,0,1,549301
pos,POS-C025542,Cc1ccc(S(=O)(=O)NCC(c2ccco2)N2CCN(c3ccccc3F)CC2)cc1,train,8,0,1,355588
pos,POS-C025544,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(c3ccc(Cl)cc3)C2)c(C)c1,train,8,0,1,254862
pos,POS-C025545,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1C,train,8,0,1,255344
pos,POS-C025546,Cc1ccc(S(=O)(=O)NCCC(=O)Nc2c(C)cccc2C)cc1,train,8,0,1,224731
pos,POS-C025549,Cc1ccc(S(=O)(=O)NCCNC(=O)c2ccccn2)cc1,train,5,0,1,96813
pos,POS-C025550,Cc1ccc(S(=O)(=O)NCCc2cn3cccc(C)c3n2)c(C)c1,train,8,0,1,220932
pos,POS-C025551,Cc1ccc(S(=O)(=O)NCCn2cc(-c3ccco3)cn2)cc1C,train,8,0,1,176185
pos,POS-C025552,Cc1ccc(S(=O)(=O)NC[C@H](O)C(=O)O)c2cccnc12,train,8,0,1,42293
pos,POS-C025555,Cc1ccc(S(=O)(=O)NCc2cncc(-c3ccco3)c2)cc1C,train,7,0,1,210608
pos,POS-C025556,Cc1ccc(S(=O)(=O)NCc2csc(-c3ccccc3)n2)cc1,train,8,0,1,164720
pos,POS-C025558,Cc1ccc(S(=O)(=O)NCc2nnn(C)n2)cc1F,train,5,0,1,2504
pos,POS-C025559,Cc1ccc(S(=O)(=O)NNC(=O)CC2CCS(=O)(=O)C2)cc1,train,5,0,1,49166
pos,POS-C025560,Cc1ccc(S(=O)(=O)NNC(=O)CCCOc2ccc(Cl)cc2Cl)cc1,train,5,0,1,169974
pos,POS-C025564,Cc1ccc(S(=O)(=O)Nc2c3c(nn2C)CCC3)c(F)c1,train,8,0,1,65980
pos,POS-C025565,Cc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)[nH]n2)cc1C(=O)O,train,8,0,1,103447
pos,POS-C025566,Cc1ccc(S(=O)(=O)Nc2cc(C(C)C)on2)c(C)c1,train,5,0,1,510598
pos,POS-C025567,Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1,train,8,0,1,361794
pos,POS-C025568,Cc1ccc(S(=O)(=O)Nc2cc(F)c(F)cc2NS(=O)(=O)c2ccc(C)cc2)cc1,train,3,0,1,277352
pos,POS-C025569,Cc1ccc(S(=O)(=O)Nc2ccc(CC(=O)N(C)C)cc2)s1,train,8,0,1,99467
pos,POS-C025570,Cc1ccc(S(=O)(=O)Nc2ccc(N3CCCCC3)nc2)cn1,train,8,0,1,143358
pos,POS-C025571,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1C,train,8,0,1,317691
pos,POS-C025573,Cc1ccc(S(=O)(=O)Nc2ccc3onc(CN(C)C)c3c2)cc1,train,8,0,1,176154
pos,POS-C025574,Cc1ccc(S(=O)(=O)Nc2cccc(-n3cn[nH]c3=O)c2C)cc1,train,5,0,1,128404
pos,POS-C025575,Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCCCn2ccnc2)cc1,train,8,0,1,287853
pos,POS-C025576,Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2)s1,train,8,0,1,142416
pos,POS-C025577,Cc1ccc(S(=O)(=O)Nc2cnc3ccccc3c2)cc1C,train,8,0,1,164568
pos,POS-C025578,Cc1ccc(S(=O)(=O)Nc2nc3nc(C)cc(=O)n3[nH]2)cc1,train,8,0,1,40698
pos,POS-C025579,Cc1ccc(S(=O)(=O)Nc2nocc2C2CC2)cc1C,train,8,0,1,66599
pos,POS-C025580,Cc1ccc(S(=O)(=O)Nn2nnc(-c3ccccc3)c2C)cc1,train,8,0,1,128099
pos,POS-C025583,Cc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1,train,5,0,1,136238
pos,POS-C025584,Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3)[nH]n3c(=O)cc(C)nc23)cc1,train,5,0,1,278347
pos,POS-C025585,Cc1ccc(S(=O)(=O)c2cnc(N3CCN(C4CCCCC4)CC3)nc2N)cc1C,train,5,0,1,345893
pos,POS-C025587,Cc1ccc(S(=O)(=O)c2nc(-c3ccco3)oc2NC2CC2)cc1,train,8,0,1,164827
pos,POS-C025588,Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2N2CCOCC2)cc1,train,5,0,1,472746
pos,POS-C025589,Cc1ccc(S(=O)(=O)c2nc(C)oc2NCc2ccco2)cc1,train,5,0,1,127666
pos,POS-C025591,Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1,train,15,0,1,59523
pos,POS-C025592,Cc1ccc(S(=O)(=O)n2ccc(C(=O)N3CCC(CO)C3)c2)cc1,train,8,0,1,180390
pos,POS-C025593,Cc1ccc(S(=O)(=O)n2ccc3c(N(C)[C@H]4CN(Cc5ccccc5)CC[C@H]4C)ncnc32)cc1,train,5,0,1,394333
pos,POS-C025596,Cc1ccc(S(=O)(=O)n2nc(-c3ccco3)nc2N)cc1,train,5,0,1,38879
pos,POS-C025597,Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCCCC1Cc1ccccc1,train,8,0,1,543037
pos,POS-C025600,Cc1ccc(S(N)(=O)=O)c(C(=O)NCC2CC2)c1,train,5,0,1,29407
pos,POS-C025601,Cc1ccc(S(N)(=O)=O)cc1C(=O)N1CCN(c2ncnc3sccc23)CC1,train,8,0,1,215172
pos,POS-C025602,Cc1ccc(SC(C)C(=O)Nc2ccc3c(c2)OCCO3)cc1,train,8,0,1,215527
pos,POS-C025603,Cc1ccc(SCC(=O)NC(=O)Nc2ccccc2)nn1,train,5,0,1,61956
pos,POS-C025604,Cc1ccc(SCC(=O)NCc2ccc(Cl)cc2)cc1,train,5,0,1,126037
pos,POS-C025605,Cc1ccc(SCC(=O)Nc2ccc3nc(C)sc3c2)cc1,train,8,0,1,164947
pos,POS-C025606,Cc1ccc(SCCC(=O)N2CCC(C(N)=O)CC2)cc1,train,8,0,1,520580
pos,POS-C025607,Cc1ccc(SCCC(=O)N2CCN(c3ccccc3)CC2)cc1,train,8,0,1,292954
pos,POS-C025609,Cc1ccc(SCCC(=O)NCCSC2CCCCC2)cc1,train,8,0,1,236606
pos,POS-C025610,Cc1ccc(SCCC(=O)NCc2ccccc2Cl)cc1,train,8,0,1,170461
pos,POS-C025611,Cc1ccc(SCCCn2cnc3ccccc3c2=O)cc1,train,8,0,1,211128
pos,POS-C025612,Cc1ccc(SCCOCCN2CC(C)OC(C)C2)cc1,train,16,0,1,196828
pos,POS-C025613,Cc1ccc(SCc2cc(=O)nc(Nc3nc(C)c4cc(C)c(C)cc4n3)[nH]2)cc1,train,8,0,1,352881
pos,POS-C025614,Cc1ccc(SCc2nc3ccccc3cc2C(=O)O)cc1,train,8,0,1,202615
pos,POS-C025615,Cc1ccc(SCc2nnc(NC(=O)c3ccccc3)s2)cc1,train,5,0,1,162625
pos,POS-C025616,Cc1ccc(Sc2c(-c3ccccc3)nc3ncccn23)cc1,train,6,0,1,240460
pos,POS-C025617,Cc1ccc(Sc2ccccc2C(=O)N2CCN(C)CC2)cc1,train,9,0,1,259519
pos,POS-C025618,Cc1ccc(Sc2ccccc2C2CCNCC2)cc1,train,8,0,1,223174
pos,POS-C025619,Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1,train,32,0,1,224993
pos,POS-C025620,Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1,train,10,0,1,84225
pos,POS-C025621,Cc1ccc(Sc2cnn(-c3ccccc3)c(=O)c2Cl)cc1,train,5,0,1,157460
pos,POS-C025622,Cc1ccc(Sc2ncccc2I)nc1,train,16,0,2,20824
pos,POS-C025624,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1,train,5,0,1,498438
pos,POS-C025625,Cc1ccc([C@@H](NC(=O)Cc2ccc3oc([C@H](O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1,train,5,0,1,498433
pos,POS-C025627,Cc1ccc([C@H]2N[C@@H](Cc3ccccc3)C(=O)N2C)o1,train,5,0,1,134517
pos,POS-C025629,Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnc2ccc(Br)cn12,train,5,0,1,515722
pos,POS-C025632,Cc1ccc2[nH]c(C(=O)NC3CCCc4c3cnn4CCO)cc2c1,train,8,0,1,259921
pos,POS-C025633,Cc1ccc2[nH]c(C(=O)NCc3cc(C)on3)cc2c1,train,5,0,1,90460
pos,POS-C025634,Cc1ccc2[nH]c(C(=O)O)cc(=O)c2c1,train,5,0,1,21289
pos,POS-C025635,Cc1ccc2[nH]c(C)c(CC(=O)O)c2c1,train,5,0,1,449566
pos,POS-C025636,Cc1ccc2[nH]c(CNCCCOc3ccccc3)cc(=O)c2c1,train,8,0,1,286844
pos,POS-C025637,Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1,train,8,0,1,509221
pos,POS-C025638,Cc1ccc2[nH]c(SCC(=O)N3CCOCC3)nc2c1C,train,8,0,1,103086
pos,POS-C025639,Cc1ccc2[nH]c3c(=O)n(/N=C/c4ccccc4)c(=O)[nH]c3c2c1,train,5,0,1,200567
pos,POS-C025640,Cc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)c(Cl)c3)c2c1,train,5,0,1,116264
pos,POS-C025641,Cc1ccc2[nH]cc(C(=O)O)c(=O)c2c1,train,6,0,1,21190
pos,POS-C025644,Cc1ccc2[nH]cc(CCNC(=O)CCC(=O)N3CCSc4c3c(C)nn4-c3ccccc3)c2c1,train,8,0,1,392791
pos,POS-C025645,Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1,train,5,0,1,492132
pos,POS-C025646,Cc1ccc2[nH]cc(CCNC(=O)CSc3ccccc3)c2c1,train,5,0,1,253414
pos,POS-C025647,Cc1ccc2[nH]cc(CCNC(=O)c3ccc(N4CCCC4)c(S(=O)(=O)N4CCCC4)c3)c2c1,train,8,0,1,388229
pos,POS-C025649,Cc1ccc2c(=O)c(C(=O)N3CCC(N4CCCC4)C3)c[nH]c2n1,train,8,0,1,225234
pos,POS-C025650,Cc1ccc2c(=O)c(C(=O)Nc3ccc(C)c(C)c3)c[nH]c2n1,train,10,0,2,206843
pos,POS-C025651,Cc1ccc2c(=O)c(C(=O)O)c[nH]c2c1,train,7,0,1,21282
pos,POS-C025652,Cc1ccc2c(=O)c(C(=O)O)cn(C)c2n1,train,5,0,1,10735
pos,POS-C025654,Cc1ccc2c(=O)nc(Nc3nc(C)cc(-c4ccccc4)n3)[nH]c2c1,train,13,0,2,481631
pos,POS-C025655,Cc1ccc2c(Br)cc(Br)c(OC(=O)c3ccccc3)c2n1,train,5,0,1,155799
pos,POS-C025656,Cc1ccc2c(C(=O)N3CCCCCC3)cc(NC(=O)C3CCC3)cc2n1,train,6,0,1,546144
pos,POS-C025659,Cc1ccc2c(C)c(C(=O)O)sc2n1,train,8,0,1,9723
pos,POS-C025660,Cc1ccc2c(CC(=O)N3CCCC(C(=O)O)C3)coc2c1C,train,5,0,1,222832
pos,POS-C025661,Cc1ccc2c(CCC(=O)O)c[nH]c2c1,train,5,0,1,449591
pos,POS-C025662,Cc1ccc2c(CN3CCC(C(N)=O)CC3)cc(=O)oc2c1C,train,16,0,2,224398
pos,POS-C025664,Cc1ccc2c(Cl)c(C(=O)Nc3cc(C)on3)sc2c1,train,8,0,1,56206
pos,POS-C025665,Cc1ccc2c(Cl)c(C(=O)Nc3ccc(C(N)=O)cc3)sc2c1,train,5,0,1,157394
pos,POS-C025668,Cc1ccc2c(Cl)c(C(=O)n3nc(C)cc3C)sc2c1,train,5,0,1,85278
pos,POS-C025670,Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,train,11,0,1,6647
pos,POS-C025671,Cc1ccc2c(Cn3nnnc3CCc3ccccc3)cc(=O)oc2c1,train,5,0,1,278194
pos,POS-C025672,Cc1ccc2c(N)c(C(=O)Nc3ccc(C(C)(C)C)cc3)sc2n1,train,5,0,1,256737
pos,POS-C025673,Cc1ccc2c(N)c(C(=O)c3ccc4c(c3)OCO4)sc2n1,train,5,0,1,117559
pos,POS-C025674,Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1,train,8,0,1,379580
pos,POS-C025679,Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N[C@H]2CCCNC2)n1,train,8,0,1,408459
pos,POS-C025680,Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12,train,5,0,1,383157
pos,POS-C025681,Cc1ccc2c(Nc3ccc(O)cc3)c(C(=O)OC(C)C)cnc2n1,train,8,0,1,533689
pos,POS-C025682,Cc1ccc2c(Nc3cccc(C)c3C)c(-c3nc(C)no3)cnc2n1,train,14,0,2,280547
pos,POS-C025684,Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2nc[nH]c12,train,4,0,1,390583
pos,POS-C025685,Cc1ccc2c(c1)-c1cc(C)nn1C(c1c(F)cccc1Cl)N2,train,8,0,1,527353
pos,POS-C025686,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1ccc(F)c(NS(C)(=O)=O)c1)C2=O,train,8,0,1,245768
pos,POS-C025688,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1ccnc(C)n1)C2=O,train,8,0,1,165102
pos,POS-C025689,Cc1ccc2c(c1)C(=O)N(C)c1cnc(Cl)nc1N2C,train,5,0,1,59017
pos,POS-C025690,Cc1ccc2c(c1)C(=O)N(CC(=O)N(CCC1CCCCC1)CC(N)=O)C2=O,train,5,0,1,323114
pos,POS-C025692,Cc1ccc2c(c1)C(=O)NC1(CCN(C(=O)c3ccc4c(c3)OCO4)CC1)N2C,train,8,0,1,336374
pos,POS-C025696,Cc1ccc2c(c1)C1(CCN(CCc3nc(-c4ccccc4)oc3C)CC1)OC(=O)N2,train,24,0,1,378093
pos,POS-C025697,Cc1ccc2c(c1)C1(CCNCC1)C(=O)N2,train,7,0,1,451869
pos,POS-C025700,Cc1ccc2c(c1)CCC2NC(=O)Cc1c(C)n[nH]c1C,train,8,0,1,182837
pos,POS-C025701,Cc1ccc2c(c1)CCC2NS(=O)(=O)c1c(C)cnn1C,train,5,0,1,102812
pos,POS-C025702,Cc1ccc2c(c1)CCCN2C(=O)c1ccc(=O)n(Cc2ccc(F)cc2)n1,train,5,0,1,331232
pos,POS-C025704,Cc1ccc2c(c1)N(C(=O)COC(=O)c1ccc(C)s1)CCO2,train,10,0,2,169632
pos,POS-C025705,Cc1ccc2c(c1)N(C)C(=O)c1cc(NS(=O)(=O)Cc3ccccc3Cl)ccc1O2,train,8,0,1,489185
pos,POS-C025706,Cc1ccc2c(c1)N(Cc1ccc(C#N)cc1)C(=O)c1cccnc1O2,train,10,0,2,302938
pos,POS-C025707,Cc1ccc2c(c1)N(Cc1nnc3n1CCOCC3)CC2,train,8,0,1,143234
pos,POS-C025708,Cc1ccc2c(c1)N=C1C(CC(=O)N1Cc1ccccc1)S2,train,8,0,1,527887
pos,POS-C025709,Cc1ccc2c(c1)NC(=O)C(CC(=O)NCCCN(C)C)S2,train,8,0,1,150549
pos,POS-C025711,Cc1ccc2c(c1)NC(=O)c1cc(NC(=O)C3CC3)ccc1O2,train,10,0,2,204092
pos,POS-C025712,Cc1ccc2c(c1)NC(SCc1ccccc1Cl)=NS2(=O)=O,train,5,0,1,85247
pos,POS-C025716,Cc1ccc2c(c1)c(=O)c(C(=O)c1ccccc1)cn2Cc1ccccc1F,train,8,0,1,548459
pos,POS-C025717,Cc1ccc2c(c1)c(=O)c1c(n2C)CCN(CC(=O)Nc2ccccc2Cl)C1,train,8,0,1,333357
pos,POS-C025718,Cc1ccc2c(c1)c(C)c(C)n2CC(O)CN1CCOCC1,train,13,0,2,234722
pos,POS-C025719,Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1,train,8,0,1,319798
pos,POS-C025722,Cc1ccc2c(c1)ncn2CC(=O)O,train,8,0,1,339
pos,POS-C025723,Cc1ccc2c(c1)sc1nc(=O)n(-c3ccc(Cl)cc3)c(=O)n12,train,5,0,1,115862
pos,POS-C025725,Cc1ccc2c(ccn2CCC(=O)O)c1,train,5,0,1,449576
pos,POS-C025726,Cc1ccc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1,train,5,0,1,413645
pos,POS-C025728,Cc1ccc2cc(C(=O)N3CC(C)OC4(CCOCC4)C3)ccc2n1,train,6,0,1,483826
pos,POS-C025729,Cc1ccc2cc(C(=O)O)c(C)nc2c1,train,7,0,1,23038
pos,POS-C025732,Cc1ccc2cc(CCC(=O)N3CCCN(c4ncccn4)CC3)c(=O)[nH]c2c1,train,5,0,1,339979
pos,POS-C025734,Cc1ccc2cc(CN(C)C(=O)c3cccc(Cl)c3)c(=O)[nH]c2c1,train,5,0,1,242753
pos,POS-C025735,Cc1ccc2cc(S(=O)(=O)N3CCC(C)CC3)ccc2c1,train,8,0,1,185320
pos,POS-C025737,Cc1ccc2cc(S(=O)(=O)NCCCN3CCOCC3)ccc2c1,train,7,0,1,231001
pos,POS-C025738,Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1,train,8,0,1,529990
pos,POS-C025739,Cc1ccc2cc(S(=O)(=O)n3nc(C)cc3C)ccc2c1,train,5,0,1,127004
pos,POS-C025740,Cc1ccc2cccc(C(=O)O)c2n1,train,8,0,1,448757
pos,POS-C025741,Cc1ccc2cccc(NC(=O)C(C)Oc3ccc(C)c(C)c3)c2n1,train,5,0,1,313060
pos,POS-C025742,Cc1ccc2cccc(NC(=O)COc3ccccc3Cl)c2n1,train,5,0,1,527426
pos,POS-C025744,Cc1ccc2cccc(NC(=O)c3ccc(OC(C)C)cc3)c2n1,train,8,0,1,282186
pos,POS-C025745,Cc1ccc2cccc(NC(=O)c3ccc4c(c3)OCCO4)c2n1,train,8,0,1,241709
pos,POS-C025746,Cc1ccc2cccc(OCC(=O)c3ccc(C)c(C)c3)c2n1,train,8,0,1,482233
pos,POS-C025747,Cc1ccc2cccc(S(=O)(=O)NC(C)C3CCC3)c2n1,train,8,0,1,142220
pos,POS-C025748,Cc1ccc2nc(-c3ccc(-c4ccccc4)cc3)oc(=O)c2c1,train,5,0,1,303076
pos,POS-C025749,Cc1ccc2nc(-c3ccc(NC(=O)Cc4cccs4)cc3)[nH]c2c1,train,15,0,2,481520
pos,POS-C025750,Cc1ccc2nc(-c3ccc(NC(=O)c4cccnc4)cc3)sc2c1,train,6,0,1,274877
pos,POS-C025752,Cc1ccc2nc(-c3ccccc3)cc(C(=O)N3CCCCC3)c2c1,train,6,0,1,333946
pos,POS-C025753,Cc1ccc2nc(-c3ccccc3)nc(-c3ccc(N)cc3)c2c1,train,6,0,1,304247
pos,POS-C025754,Cc1ccc2nc(-c3cccnc3)cc(C(=O)N3CCCC3CC3(C)NC(=O)NC3=O)c2c1,train,8,0,1,376806
pos,POS-C025755,Cc1ccc2nc(C(=O)N3CCCC3)cc(Nc3ccccc3)c2c1,train,8,0,1,310945
pos,POS-C025756,Cc1ccc2nc(C(=O)N3CCN(c4ccccc4C)CC3)cn2c1,train,5,0,1,539566
pos,POS-C025758,Cc1ccc2nc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1,train,5,0,1,466127
pos,POS-C025760,Cc1ccc2nc(C)c(C(=O)N(C)Cc3ccc(F)cc3)n2c1,train,6,0,1,529116
pos,POS-C025761,Cc1ccc2nc(C)c(C(=O)N/N=C/c3c[nH]c4ccccc34)cc2c1,train,8,0,1,305655
pos,POS-C025763,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccnc3)cc2c1,train,16,0,2,528014
pos,POS-C025764,Cc1ccc2nc(C)c(C(=O)NCC3CC3)cc2c1,train,5,0,1,134421
pos,POS-C025766,Cc1ccc2nc(C)c(NC(=O)c3ccc(S(=O)(=O)N(C)C)cc3)c(=O)n2c1,train,5,0,1,254280
pos,POS-C025768,Cc1ccc2nc(C)cc(C(=O)OC(C)C(=O)c3ccccc3)c2c1,train,6,0,1,307660
pos,POS-C025770,Cc1ccc2nc(C)ccc2c1,train,7,0,1,447817
pos,POS-C025772,Cc1ccc2nc(CNC(=O)NC3CCC4(CCOCC4)CC3)cn2c1,train,8,0,1,299232
pos,POS-C025773,Cc1ccc2nc(CNc3cc(-c4ccccn4)nc(C)n3)cn2c1,train,8,0,1,247366
pos,POS-C025774,Cc1ccc2nc(COc3ccccc3C(=O)NCCCN3CCCC(C(N)=O)C3)cn2c1,train,8,0,1,380833
pos,POS-C025775,Cc1ccc2nc(CSc3nc4c(cc3C#N)CCCC4)[nH]c2c1,train,7,0,1,247351
pos,POS-C025776,Cc1ccc2nc(N3CCC(COc4cnccn4)CC3)sc2c1,train,5,0,1,219476
pos,POS-C025777,Cc1ccc2nc(N3CCN(C)CC3)c(-c3noc(-c4ccccc4)n3)cc2c1,train,8,0,1,492103
pos,POS-C025778,Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC3(N)COC3)c2c1,train,5,0,1,340052
pos,POS-C025779,Cc1ccc2nc(NC(=O)C3C4CC5OC(=O)C3C5C4)sc2c1,train,8,0,1,466659
pos,POS-C025780,Cc1ccc2nc(NC(=O)C3CC3c3ccccc3)sc2c1,train,8,0,1,527963
pos,POS-C025782,Cc1ccc2nc(NC(=O)CN3CCC(C(N)=O)CC3)sc2c1,train,5,0,1,143458
pos,POS-C025783,Cc1ccc2nc(NC(=O)COc3cccc4ccccc34)sc2c1,train,8,0,1,275482
pos,POS-C025786,Cc1ccc2nc(NC(=O)Nc3ccc(F)cc3)sc2c1,train,8,0,1,83783
pos,POS-C025787,Cc1ccc2nc(NC(=O)c3cc4nc(C)ccc4o3)sc2c1,train,5,0,1,158021
pos,POS-C025788,Cc1ccc2nc(NC(C)(C)CO)nc(-c3ccccc3)c2c1,train,9,0,1,255685
pos,POS-C025789,Cc1ccc2nc(NCC(=O)OC(C)C)nc(-c3ccccc3)c2c1,train,8,0,1,284947
pos,POS-C025791,Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1,train,16,0,1,69611
pos,POS-C025794,Cc1ccc2nc(SCC(=O)N(C(C)C)C(C)C)[nH]c2c1,train,8,0,1,151227
pos,POS-C025795,Cc1ccc2nc(SCC(=O)Nc3ccc(C)c(C)c3)[nH]c2c1,train,8,0,1,214346
pos,POS-C025796,Cc1ccc2nc(SCc3ccc(Br)cc3)[nH]c2c1,train,8,0,1,456081
pos,POS-C025797,Cc1ccc2nc3c(cc(C(=O)N4CCc5ccccc5C4)n3C)c(=O)n2c1,train,5,0,1,331889
pos,POS-C025801,Cc1ccc2ncc(C(=O)NC(C)c3ccc4c(c3)CC(=O)N4)n2c1,train,8,0,1,246949
pos,POS-C025803,Cc1ccc2ncc(C(=O)O)c(=O)n2c1,train,5,0,1,8451
pos,POS-C025804,Cc1ccc2ncc(C(=O)O)n2c1,train,7,0,1,445247
pos,POS-C025805,Cc1ccc2ncc3c(=O)n(CC(=O)Nc4ccccc4)[nH]c3c2c1,train,8,0,1,242041
pos,POS-C025807,Cc1ccc2ncn(CC(=O)O)c2c1,train,8,0,1,317
pos,POS-C025808,Cc1ccc2ncnc(N3CCN(CC(C)(C)O)CC3C)c2c1,train,8,0,1,531648
pos,POS-C025809,Cc1ccc2ncnc(N3Cc4nc(C)[nH]c(=O)c4C3)c2c1,train,5,0,1,124667
pos,POS-C025810,Cc1ccc2ncnc(NC3CC(=O)N(C)C3)c2c1,train,8,0,1,66995
pos,POS-C025811,Cc1ccc2ncnc(NC3CCN(C4CCOC4)CC3)c2c1,train,8,0,1,476120
pos,POS-C025812,Cc1ccc2ncnc(NCC3(S(C)(=O)=O)CC3)c2c1,train,8,0,1,68849
pos,POS-C025813,Cc1ccc2ncnc(Oc3ccc(-n4cncn4)cc3)c2c1,train,8,0,1,465626
pos,POS-C025815,Cc1ccc2nsnc2c1NC(=O)c1cccc2ccccc12,train,5,0,1,199316
pos,POS-C025816,Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1,train,6,0,1,117828
pos,POS-C025817,Cc1ccc2oc(=O)ccc2c1,train,5,0,1,447568
pos,POS-C025820,Cc1ccc2oc(C(=O)NCc3ccc(Cl)cc3)cc2n1,train,7,0,1,118480
pos,POS-C025821,Cc1ccc2oc(C(=O)Nc3ccc(C(F)(F)F)cc3)cc2n1,train,8,0,1,116492
pos,POS-C025822,Cc1ccc2oc(C(=O)Nc3cccc(Br)c3)cc2n1,train,6,0,1,81992
pos,POS-C025823,Cc1ccc2oc(C(=O)Nc3cccc(Cl)c3C)cc2n1,train,6,0,1,118500
pos,POS-C025824,Cc1ccc2oc(C(=O)O)cc(=O)c2c1,train,5,0,1,20300
pos,POS-C025825,Cc1ccc2oc(N3CCC(C(=O)N4CCOCC4)CC3)nc2c1,train,8,0,1,228141
pos,POS-C025826,Cc1ccc2oc(N3CCC(c4nc5ccccc5[nH]4)CC3)nc2c1,train,8,0,1,282896
pos,POS-C025827,Cc1ccc2oc(N3CCN(C(=O)Cc4ccccc4)CC3)nc2n1,train,8,0,1,253993
pos,POS-C025828,Cc1ccc2oc(N3CCN(CCS(=O)(=O)CC(=O)O)CC3)nc2c1,train,8,0,1,146049
pos,POS-C025830,Cc1ccc2oc(Nc3ncc(C(=O)Nc4ccccc4C)c(C)n3)nc2c1,train,5,0,1,307509
pos,POS-C025831,Cc1ccc2occ(/C=N/NC(=O)COc3ccccc3-c3ccnn3-c3ccccc3)c(=O)c2c1,train,5,0,1,397575
pos,POS-C025832,Cc1ccc2onc(CC(=O)Nc3ccc4ccccc4c3)c2c1,train,8,0,1,537247
pos,POS-C025833,Cc1ccc2sc(-c3ccc(NC(=O)C4CC4)cc3)nc2c1,train,8,0,1,527947
pos,POS-C025835,Cc1ccc2sc(NCCCN3CCOCC3)nc2c1C,train,8,0,1,151235
pos,POS-C025836,Cc1ccc2scc(N3CCN(Cc4ccccc4)CC3)c(=O)c2c1,train,8,0,1,313377
pos,POS-C025838,Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1,train,4,0,1,311518
pos,POS-C025839,Cc1cccc(-c2[nH]c(C34CCC(C(N)=O)(CC3)CC4)nc2-c2ccc3c(c2)OCO3)n1,train,6,0,1,377333
pos,POS-C025840,Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1,train,8,0,1,329274
pos,POS-C025843,Cc1cccc(-c2[nH]ncc2-c2ccnc3ccccc23)n1,train,6,0,1,200468
pos,POS-C025844,Cc1cccc(-c2cc(C(=O)N3CCN(C)CC3)c3ccccc3n2)c1,train,8,0,1,335862
pos,POS-C025845,Cc1cccc(-c2cc(C(F)(F)F)nc(NNC(N)=S)n2)c1,train,5,0,1,38183
pos,POS-C025846,Cc1cccc(-c2cc3ccc(N(C)C)cc3c(NC(=O)CCC(=O)O)n2)c1,train,8,0,2,336143
pos,POS-C025847,Cc1cccc(-c2cc3n(n2)CCCN(C(=O)c2ccoc2)C3)c1,train,8,0,1,249346
pos,POS-C025849,Cc1cccc(-c2ccc(C(=O)O)c(=O)[nH]2)c1,train,6,0,1,37478
pos,POS-C025850,Cc1cccc(-c2cccc(C(=O)N3C[C@H](CO)[C@@H](CO)C3)c2)c1,train,8,0,1,291083
pos,POS-C025852,Cc1cccc(-c2cncc(C(=O)NC3CCOC3)c2)c1,train,8,0,1,171377
pos,POS-C025853,Cc1cccc(-c2cncc(C(=O)N[C@H](C)c3ncccc3F)c2)c1,train,8,0,1,277567
pos,POS-C025854,Cc1cccc(-c2nc(C#N)c(NCc3ccccc3Cl)o2)c1,train,8,0,1,199805
pos,POS-C025856,Cc1cccc(-c2nc(C(=O)O)c(C)[nH]2)c1,train,6,0,1,24136
pos,POS-C025857,Cc1cccc(-c2nc(C)c(CCNC(=O)c3ccco3)s2)c1,train,6,0,1,209920
pos,POS-C025859,Cc1cccc(-c2nc(CC(=O)O)cs2)c1,train,8,0,1,23095
pos,POS-C025861,Cc1cccc(-c2nc(Cn3nnc(C(=O)NCc4cccc(Cl)c4)c3C)c(C)o2)c1,train,5,0,1,350491
pos,POS-C025863,Cc1cccc(-c2nc3c(c(SCC(=O)N(C)C)n2)CCCC3)c1,train,16,0,2,262566
pos,POS-C025864,Cc1cccc(-c2nc3cc(NC(=O)c4ccccn4)ccc3o2)c1,train,5,0,1,274777
pos,POS-C025865,Cc1cccc(-c2nc3ccccc3c(=O)n2NC(=S)N(C)C)c1,train,8,0,1,211898
pos,POS-C025867,Cc1cccc(-c2nc3nc(C)cc(N(CCO)CCO)n3n2)c1,train,6,0,1,184709
pos,POS-C025869,Cc1cccc(-c2nc3nc(CN4CCCC4)cc(=O)n3[nH]2)c1,train,13,0,2,176853
pos,POS-C025871,Cc1cccc(-c2ncccc2CNC(=O)c2ccc3c(c2)OCO3)c1,train,8,0,1,305441
pos,POS-C025872,Cc1cccc(-c2ncccc2CNS(=O)(=O)c2cccs2)c1,train,8,0,1,164728
pos,POS-C025873,Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1,train,5,0,1,330723
pos,POS-C025874,Cc1cccc(-c2nnc(-c3ccccc3)n2-c2ccccc2)c1,train,5,0,1,304253
pos,POS-C025875,Cc1cccc(-c2nnc(-c3nc(NCCc4cnc[nH]4)c4ccccc4n3)o2)c1,train,8,0,1,330790
pos,POS-C025878,Cc1cccc(-c2nnc(C)c(N3CCN(c4ccccn4)CC3)n2)c1,train,8,0,1,288043
pos,POS-C025879,Cc1cccc(-c2nnc(SCC(=O)N3CCCC3)o2)c1,train,8,0,1,96431
pos,POS-C025880,Cc1cccc(-c2nnc(SCC(=O)c3cccs3)o2)c1,train,8,0,1,456040
pos,POS-C025881,Cc1cccc(-c2nnc3n2CC(C(=O)Nc2cc(C)ccn2)CC3)c1,train,8,0,1,285207
pos,POS-C025883,Cc1cccc(-c2nnc3sc(Cc4noc5ccccc45)nn23)c1,train,8,0,1,199408
pos,POS-C025884,Cc1cccc(-c2noc(-c3ccc(N4CCN(C)CC4)nc3)n2)c1,train,5,0,1,257050
pos,POS-C025885,Cc1cccc(-c2noc(C3CCCN3C(=O)C(C)c3ccccc3)n2)c1,train,8,0,1,336012
pos,POS-C025887,Cc1cccc(-c2noc(C3CCCN3C(=O)COc3ccc(Cl)cc3C)n2)c1,train,8,0,1,545108
pos,POS-C025888,Cc1cccc(-c2noc(C3CCCN3C(=O)NCC3CCCO3)n2)c1,train,5,0,1,535777
pos,POS-C025889,Cc1cccc(-c2noc(C3CCCN3S(=O)(=O)c3cc(C)c(C)cc3C)n2)c1,train,5,0,1,339564
pos,POS-C025890,Cc1cccc(-c2noc(CC3CCN(C(=O)OCCF)CC3)n2)n1,train,8,0,1,525428
pos,POS-C025893,Cc1cccc(-n2c(-c3ccccc3C)nc3ccccc3c2=O)c1,train,6,0,1,329348
pos,POS-C025895,Cc1cccc(-n2c(C)nnc2SCCOc2ccccc2)c1,train,8,0,1,214295
pos,POS-C025896,Cc1cccc(-n2cc(C(=O)N3CCC(C(=O)O)C3)nn2)c1,train,5,0,1,457521
pos,POS-C025897,Cc1cccc(-n2cc(C(=O)O)nn2)c1,train,8,0,1,9381
pos,POS-C025899,Cc1cccc(-n2nc3c(c2NC(=O)Cc2cccs2)CSC3)c1C,train,5,0,1,249966
pos,POS-C025900,Cc1cccc(-n2ncc(C(=O)O)c2C)c1,train,8,0,1,24266
pos,POS-C025902,Cc1cccc(-n2ncc3c(NCc4cccnc4)ncnc32)c1,train,8,0,1,528156
pos,POS-C025904,Cc1cccc(-n2nnc(C(=O)O)c2C)c1,train,8,0,1,11676
pos,POS-C025905,Cc1cccc(/C=N/Nc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1,train,8,0,1,352899
pos,POS-C025906,Cc1cccc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1,train,13,0,1,356382
pos,POS-C025907,Cc1cccc(/C=N/Nc2nnc3c4ccccc4n(C)c3n2)n1,train,8,0,1,162915
pos,POS-C025908,Cc1cccc(=O)n1CC(C)(O)C(=O)O,train,8,0,1,3975
pos,POS-C025909,Cc1cccc(C#C[C@]2(O)CCC[C@H]3NCC[C@H]32)c1,train,5,0,1,185271
pos,POS-C025911,Cc1cccc(C(=O)N(C(=O)c2cccc(C)c2)c2ncccn2)c1,train,5,0,1,276651
pos,POS-C025913,Cc1cccc(C(=O)N2C(C(=O)N(C)C)C[C@@H]3OCC[C@@H]32)n1,train,7,0,1,145382
pos,POS-C025916,Cc1cccc(C(=O)N2CCCCC2C(=O)O)c1,train,8,0,1,70176
pos,POS-C025917,Cc1cccc(C(=O)N2CCCCC2C(=O)O)c1C,train,8,0,1,104626
pos,POS-C025918,Cc1cccc(C(=O)N2CCCCC2C(=O)O)n1,train,8,0,1,45504
pos,POS-C025919,Cc1cccc(C(=O)N2CCCN(C(=O)c3cccc(C)c3)CC2)c1,train,8,0,1,317633
pos,POS-C025920,Cc1cccc(C(=O)N2CCC[C@@H]2C(=O)O)c1,train,7,0,1,44286
pos,POS-C025921,Cc1cccc(C(=O)N2CCN(C(=O)CN3CCCC3)CC2)n1,train,8,0,1,470988
pos,POS-C025923,Cc1cccc(C(=O)N2CCn3cnnc3C2)c1Cl,train,5,0,1,39623
pos,POS-C025925,Cc1cccc(C(=O)N2N=C(c3ccncc3)CC2(O)C(F)(F)F)c1,train,8,0,1,159255
pos,POS-C025926,Cc1cccc(C(=O)NC(=S)NNC(=O)Cc2ccccc2)c1,train,5,0,1,167381
pos,POS-C025927,Cc1cccc(C(=O)NC(C)(C)c2nc(C)cs2)n1,train,8,0,1,69553
pos,POS-C025928,Cc1cccc(C(=O)NC(C)(C)c2noc(C)n2)n1,train,8,0,1,45915
pos,POS-C025929,Cc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1,train,5,0,1,74598
pos,POS-C025930,Cc1cccc(C(=O)NC(c2nnc(SCC(=O)Nc3nccs3)n2C)C(C)C)c1,train,6,0,1,293695
pos,POS-C025931,Cc1cccc(C(=O)NC2(C(=O)O)CCC2)c1,train,8,0,1,44381
pos,POS-C025932,Cc1cccc(C(=O)NC2(C)CCN(C(=O)c3cccc(C)c3C)C2)c1C,train,8,0,1,357621
pos,POS-C025933,Cc1cccc(C(=O)NC2CCC(C(=O)O)C2)c1,train,8,0,1,70189
pos,POS-C025935,Cc1cccc(C(=O)NCC(=O)NCC2(C(=O)O)CCC2)c1,train,5,0,1,142792
pos,POS-C025936,Cc1cccc(C(=O)NCC(=O)O)c1,train,8,0,1,2056
pos,POS-C025937,Cc1cccc(C(=O)NCC(C)NC(=O)c2cccc(C)c2)c1,train,8,0,1,259023
pos,POS-C025938,Cc1cccc(C(=O)NCCc2ccc(C(=O)O)cc2)n1,train,8,0,1,127115
pos,POS-C025939,Cc1cccc(C(=O)NCCc2cnn(-c3ccccc3)n2)c1F,train,8,0,1,206473
pos,POS-C025940,Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1,train,6,0,1,495276
pos,POS-C025941,Cc1cccc(C(=O)NCCn2cc(-c3ccccc3)nn2)c1F,train,8,0,1,206481
pos,POS-C025942,Cc1cccc(C(=O)NCc2cccc(N3CCOCC3)n2)n1,train,8,0,1,180921
pos,POS-C025943,Cc1cccc(C(=O)NCc2nnc3n2CCC(C(F)(F)F)C3)c1,train,8,0,1,130368
pos,POS-C025944,Cc1cccc(C(=O)NCc2noc(C3CC3)n2)c1C,train,5,0,1,96268
pos,POS-C025945,Cc1cccc(C(=O)NNC(=S)NC(=O)c2cccs2)c1,train,4,0,1,59578
pos,POS-C025946,Cc1cccc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)n1,train,5,0,1,517338
pos,POS-C025947,Cc1cccc(C(=O)Nc2c(-c3ccccc3)nc3cc(C)ccn23)c1,train,8,0,1,330431
pos,POS-C025948,Cc1cccc(C(=O)Nc2c(C(=O)N3CCC(C)CC3)[nH]c3ccc(C)cc23)c1,train,7,0,1,368019
pos,POS-C025949,Cc1cccc(C(=O)Nc2c(C(=O)N3CCN(c4ccccn4)CC3)[nH]c3ccccc23)c1,train,5,0,1,384739
pos,POS-C025951,Cc1cccc(C(=O)Nc2ccc(C(=O)N/N=C/c3cccnc3)cc2)c1,train,8,0,1,305718
pos,POS-C025952,Cc1cccc(C(=O)Nc2ccc(C(=O)c3ccncc3)cc2)c1,train,6,0,1,537225
pos,POS-C025953,Cc1cccc(C(=O)Nc2ccc(C(=O)n3nc(C)cc3C)cc2)c1,train,5,0,1,280081
pos,POS-C025955,Cc1cccc(C(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1,train,5,0,1,217841
pos,POS-C025956,Cc1cccc(C(=O)Nc2cccc(OC(=O)c3cccc(C)c3)c2)c1,train,8,0,1,330898
pos,POS-C025958,Cc1cccc(C(=O)Nc2nnc(-c3c(C)cc(C)cc3C)s2)c1,train,5,0,1,249881
pos,POS-C025961,Cc1cccc(C(=O)O)c1NC(=O)c1ccoc1C,train,5,0,1,59953
pos,POS-C025963,Cc1cccc(C(C)C)c1NC(=O)c1cnc(N)cn1,train,8,0,1,99925
pos,POS-C025964,Cc1cccc(C(C)c2cnc[nH]2)c1C,train,32,0,1,45353
pos,POS-C025966,Cc1cccc(C(CNC(=O)N2CCOCC2)N2CCOCC2)c1,train,8,0,1,236054
pos,POS-C025969,Cc1cccc(C(NS(=O)(=O)CC2CCCCO2)C(=O)O)c1,train,5,0,1,109745
pos,POS-C025970,Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,train,13,0,2,487981
pos,POS-C025971,Cc1cccc(C(c2sc3nc(C)nn3c2O)N2CC(C)OC(C)C2)c1,train,5,0,1,265531
pos,POS-C025972,Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12,train,4,0,1,408637
pos,POS-C025973,Cc1cccc(C)c1-n1nnc(C(=O)NCC2CCCO2)c1C,train,7,0,1,188157
pos,POS-C025975,Cc1cccc(C)c1-n1nnnc1SCSc1nnnn1-c1c(C)cccc1C,train,8,0,1,254490
pos,POS-C025976,Cc1cccc(C)c1C(=O)N1CCCC(C(=O)O)C1,train,8,0,1,104651
pos,POS-C025977,Cc1cccc(C)c1CCNC(=O)C1CCNC(=O)C1,train,5,0,1,463865
pos,POS-C025981,Cc1cccc(C)c1Cn1nnc(C2(C(F)(F)F)CCCN2)n1,train,8,0,1,98706
pos,POS-C025982,Cc1cccc(C)c1N(CC(=O)Nc1ccc(-c2ncon2)cc1)C(=O)C1CCS(=O)(=O)CC1,train,13,0,1,367496
pos,POS-C025983,Cc1cccc(C)c1N1CCN(C(=O)CN2CCCC2=O)CC1,train,10,0,2,232972
pos,POS-C025986,Cc1cccc(C)c1NC(=O)C(C)N,train,13,0,1,17321
pos,POS-C025987,Cc1cccc(C)c1NC(=O)C1=Cc2cc(Cl)ccc2OC=C1,train,8,0,1,241046
pos,POS-C025989,Cc1cccc(C)c1NC(=O)C1CCCCN1C,train,29,0,1,110023
pos,POS-C025990,Cc1cccc(C)c1NC(=O)CC1CSc2nccc(=O)n21,train,5,0,1,517466
pos,POS-C025991,Cc1cccc(C)c1NC(=O)CN1CCCC1=O,train,5,0,1,71504
pos,POS-C025992,Cc1cccc(C)c1NC(=O)CN1CCCCCC1,train,8,0,1,152397
pos,POS-C025994,Cc1cccc(C)c1NC(=O)CNC(=O)c1ccc2[nH]ncc2c1,train,5,0,1,472867
pos,POS-C025996,Cc1cccc(C)c1NC(=O)CSc1cccc2cccnc12,train,8,0,1,478551
pos,POS-C025998,Cc1cccc(C)c1NC(=O)CSc1ncnc2nc[nH]c12,train,5,0,1,513191
pos,POS-C025999,Cc1cccc(C)c1NC(=O)c1ccc(OCC2CCCO2)cc1,train,8,0,1,291136
pos,POS-C026000,Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,train,5,0,1,125087
pos,POS-C026001,Cc1cccc(C)c1NC(=O)c1ccccc1NC(=O)c1ccccc1,train,5,0,1,331519
pos,POS-C026002,Cc1cccc(C)c1NC(=O)c1cnn(CCN2CCCCC2)c1,train,8,0,1,268771
pos,POS-C026004,Cc1cccc(C)c1NCC(=O)O,train,8,0,1,3714
pos,POS-C026005,Cc1cccc(C)c1NS(=O)(=O)c1ccc(NC(=O)C2CC2)cc1,train,4,0,1,217773
pos,POS-C026007,Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCCNC1=O,train,13,0,1,417347
pos,POS-C026009,Cc1cccc(C)c1OCC(=O)Nc1nnc(C2CCCO2)s1,train,8,0,1,139005
pos,POS-C026010,Cc1cccc(C)c1OCC(C)N,train,13,0,1,18175
pos,POS-C026011,Cc1cccc(C)c1OCC(O)CN1CCc2ccccc2C1,train,8,0,1,295847
pos,POS-C026012,Cc1cccc(C)c1OCC(O)CNC1CCCC12CCOCC2,train,8,0,1,301756
pos,POS-C026014,Cc1cccc(C)c1OCCNC(=O)CCC(=O)c1ccccc1,train,5,0,1,291150
pos,POS-C026015,Cc1cccc(C)c1OCc1cc(C(=O)N2CCC(c3ccncc3)CC2)no1,train,5,0,1,354829
pos,POS-C026016,Cc1cccc(C)c1OCc1nn2c(-c3ccccn3)nnc2s1,train,8,0,1,162828
pos,POS-C026017,Cc1cccc(C2(C(=O)N3CCC(S(N)(=O)=O)C3)CC2)c1,train,5,0,1,459519
pos,POS-C026018,Cc1cccc(C2(C(=O)N3CCCC(S(C)(=O)=O)C3)CCCC2)c1,train,8,0,1,270931
pos,POS-C026019,Cc1cccc(C2(C(=O)O)CCNCC2)c1,train,8,0,1,452198
pos,POS-C026021,Cc1cccc(C2(NC(=O)C3CCS(=O)(=O)c4ccccc43)CCCC2)c1,train,5,0,1,340376
pos,POS-C026022,Cc1cccc(C2=NC3(CCN(C(=O)Nc4ccccc4C(F)(F)F)CC3)NC2=O)c1,train,8,0,1,489542
pos,POS-C026023,Cc1cccc(C2=N[C@H](C(C)C)CO2)c1NS(C)(=O)=O,train,8,0,1,75386
pos,POS-C026024,Cc1cccc(C2CC(=O)c3c(C)nc(N4CCN(CCO)CC4)nc3C2)c1,train,8,0,1,343319
pos,POS-C026025,Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)N1CCOCC1,train,8,0,1,251332
pos,POS-C026027,Cc1cccc(C2CCCN2C(=O)c2csc(=O)[nH]2)c1C,train,5,0,1,134568
pos,POS-C026028,Cc1cccc(C2CCCN2CC(=O)O)c1C,train,8,0,1,74559
pos,POS-C026029,Cc1cccc(C2CCCN2S(=O)(=O)c2cnn3c2OCCC3)c1,train,8,0,1,183648
pos,POS-C026030,Cc1cccc(CC(=O)N2C3CCC2CC(S(C)(=O)=O)C3)c1,train,4,0,1,191859
pos,POS-C026031,Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1,train,13,0,2,464244
pos,POS-C026032,Cc1cccc(CC(=O)N2CC(n3c(C4CC4)nc4ccccc43)C2)c1,train,8,0,1,335846
pos,POS-C026035,Cc1cccc(CC(=O)N2CCC(Oc3ncccc3Br)C2)c1,train,8,0,1,529462
pos,POS-C026037,Cc1cccc(CC(=O)N2CCC(S(=O)(=O)c3ccccc3)C2)c1,train,5,0,1,257598
pos,POS-C026039,Cc1cccc(CC(=O)N2CCCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2)c1,train,5,0,1,379794
pos,POS-C026040,Cc1cccc(CC(=O)N2CCCN(C3CCOC3)CC2)c1,train,8,0,1,234767
pos,POS-C026041,Cc1cccc(CC(=O)N2CCN(CC(O)c3cccs3)CC2)c1,train,8,0,1,535619
pos,POS-C026042,Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1,train,5,0,1,349847
pos,POS-C026043,Cc1cccc(CC(=O)NC2(C(=O)O)CCCC2)c1,train,5,0,1,104576
pos,POS-C026044,Cc1cccc(CC(=O)NC2CCN(Cc3ccsc3)C2)c1,train,8,0,1,224980
pos,POS-C026045,Cc1cccc(CC(=O)NCC2(N3CCOCC3)CCSCC2)c1,train,8,0,1,481040
pos,POS-C026046,Cc1cccc(CC(=O)NCC2(O)CCc3ccccc3C2)c1,train,8,0,1,290971
pos,POS-C026048,Cc1cccc(CC(=O)NCC2CCCN2c2nccs2)c1,train,8,0,1,184127
pos,POS-C026049,Cc1cccc(CC(=O)NCCCc2cnc3ncnn3c2)c1,train,14,0,2,176861
pos,POS-C026050,Cc1cccc(CC(=O)NCCn2c(C)cc3ccccc32)c1,train,8,0,1,286740
pos,POS-C026051,Cc1cccc(CC(=O)NCCn2ccc(-c3ccccn3)n2)c1,train,8,0,1,253802
pos,POS-C026053,Cc1cccc(CC(=O)Nc2cc(-c3cccs3)nn2-c2nc(=O)c3c([nH]2)CCCC3)c1,train,5,0,1,364880
pos,POS-C026054,Cc1cccc(CC(=O)Nc2ccc(C)c(N3CCCCC3=O)c2)c1,train,8,0,1,317569
pos,POS-C026055,Cc1cccc(CC(=O)Nc2ccc3c(c2)N(C(=O)C(C)(C)C)CC3)c1,train,8,0,1,340771
pos,POS-C026056,Cc1cccc(CC(N)C(=O)O)c1,train,8,0,1,3672
pos,POS-C026057,Cc1cccc(CCC(=O)N2CCC(Oc3cc(C)nc(C)n3)C2)c1,train,9,0,1,295029
pos,POS-C026058,Cc1cccc(CCC(=O)N2CCC(Oc3ncccn3)C2)c1,train,8,0,1,530614
pos,POS-C026059,Cc1cccc(CCC(=O)N[C@H](C)c2cccc3ccccc23)c1,train,8,0,1,336877
pos,POS-C026060,Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1,train,7,0,1,323048
pos,POS-C026061,Cc1cccc(CCN2CCN(C(=O)CN3CCOCC3)CC2)n1,train,8,0,1,532060
pos,POS-C026062,Cc1cccc(CCNC(=O)N(C)Cc2nc3ccccc3c(=O)[nH]2)c1,train,8,0,1,287606
pos,POS-C026063,Cc1cccc(CCNC(=O)N2CCc3ccc(O)cc3C2)c1,train,5,0,1,258797
pos,POS-C026065,Cc1cccc(CCc2nc(CC(=O)NC3CCCCC3)no2)c1,train,8,0,1,266839
pos,POS-C026066,Cc1cccc(CN(C)C(=O)c2cnn3ccc(C)cc23)c1,train,8,0,1,213410
pos,POS-C026067,Cc1cccc(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,train,8,0,1,516784
pos,POS-C026068,Cc1cccc(CN2CCC(COc3ccc(F)cn3)C2)n1,train,8,0,1,179228
pos,POS-C026069,Cc1cccc(CN2N=C(C(=O)N3CCOCC3)S(=O)(=O)c3ccc(C)cc32)c1,train,8,0,1,315957
pos,POS-C026070,Cc1cccc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(-c4cc(C)[nH]n4)o3)CC2)c1,train,8,0,1,546033
pos,POS-C026071,Cc1cccc(CNC(=O)COC(=O)c2ccc(C)s2)c1,train,5,0,1,132666
pos,POS-C026072,Cc1cccc(CNC(=O)c2cc(N(C)C)n3nccc3n2)c1,train,8,0,1,177027
pos,POS-C026075,Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1,train,10,0,2,541710
pos,POS-C026076,Cc1cccc(COc2ccc(C(=S)N3CCN(C)CC3)cc2)c1,train,16,0,2,292917
pos,POS-C026079,Cc1cccc(CS(=O)(=O)N2CC(Cn3ccnn3)C2)c1,train,5,0,1,72244
pos,POS-C026082,Cc1cccc(CS(=O)(=O)NCC(c2cccn2C)N(C)C)c1,train,5,0,1,471164
pos,POS-C026084,Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccco3)nc2)c1,train,8,0,1,210633
pos,POS-C026086,Cc1cccc(CS(=O)(=O)NCc2cncc(-c3ccoc3)c2)c1,train,8,0,1,210582
pos,POS-C026088,Cc1cccc(CS(=O)(=O)Nc2ccc3c(c2)CCC(=O)N3C)c1,train,5,0,1,217744
pos,POS-C026090,Cc1cccc(CS(=O)(=O)Nc2cnc3cc(C)nn3c2)c1,train,5,0,1,94273
pos,POS-C026092,Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1,train,8,0,1,552069
pos,POS-C026093,Cc1cccc(CSc2nnc3sc4ccccc4n23)c1,train,5,0,1,515704
pos,POS-C026094,Cc1cccc(Cc2cnc[nH]2)c1C,train,8,0,1,26691
pos,POS-C026095,Cc1cccc(Cl)c1N1Cc2cc(Br)ccc2OCC1=O,train,5,0,1,118213
pos,POS-C026096,Cc1cccc(Cn2c(=O)n(CCNC(=O)C(C)C)c3ncccc32)c1,train,8,0,1,293171
pos,POS-C026099,Cc1cccc(Cn2cccc(C(=O)O)c2=O)c1,train,8,0,1,453756
pos,POS-C026100,Cc1cccc(Cn2cnc3c(cnn3CCNC(=O)c3c(F)cccc3Cl)c2=O)c1,train,8,0,1,329897
pos,POS-C026102,Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)n1,train,5,0,1,410709
pos,POS-C026103,Cc1cccc(Cn2nccc2NC(=O)C2CCOCC2)c1,train,8,0,1,183098
pos,POS-C026105,Cc1cccc(F)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1,train,5,0,1,532257
pos,POS-C026107,Cc1cccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1,train,5,0,1,152602
pos,POS-C026108,Cc1cccc(N(C)C(=O)COC(=O)c2cncc(Br)c2)c1,train,5,0,1,122347
pos,POS-C026109,Cc1cccc(N(C)C(=O)Cn2c(N3CCCCC3)nc(C)cc2=O)c1,train,8,0,1,296840
pos,POS-C026110,Cc1cccc(N(C)C(=O)Cn2nc(C(F)(F)F)c3c2CCC3)n1,train,7,0,1,130344
pos,POS-C026111,Cc1cccc(N(C)C(=O)c2cc(C)nc3n[nH]c(C)c23)c1,train,8,0,1,171911
pos,POS-C026112,Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,train,13,0,1,244569
pos,POS-C026113,Cc1cccc(N(C)S(=O)(=O)c2ccsc2-c2nc(C)no2)c1,train,8,0,1,90819
pos,POS-C026114,Cc1cccc(N(C)S(=O)(=O)c2cnn3c2OCCC3)c1C,train,8,0,1,459163
pos,POS-C026115,Cc1cccc(N(CC(=O)N/N=C/c2ccc(C)c(C)c2C)S(C)(=O)=O)c1C,train,8,0,1,323073
pos,POS-C026116,Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C,train,8,0,1,471516
pos,POS-C026118,Cc1cccc(N2C(=O)CC(N3CCN(c4ncccn4)CC3)C2=O)c1,train,5,0,1,257256
pos,POS-C026122,Cc1cccc(N2CC(C(=O)O)CC2=O)c1,train,8,0,1,25917
pos,POS-C026123,Cc1cccc(N2CC(C(=O)O)CC2=O)c1C,train,9,0,1,44313
pos,POS-C026124,Cc1cccc(N2CC(CO)OC2=O)c1,train,5,0,1,15002
pos,POS-C026125,Cc1cccc(N2CC(c3nc4ccccc4[nH]3)CC2=O)c1C,train,8,0,1,479271
pos,POS-C026126,Cc1cccc(N2CC(c3noc(-c4ccncc4)n3)CC2=O)c1,train,8,0,1,204673
pos,POS-C026127,Cc1cccc(N2CCC(NC(=O)NC3CC3)CC2)n1,train,8,0,1,110915
pos,POS-C026128,Cc1cccc(N2CCN(C(=O)C3CC(=O)N(c4cccc(NC(=O)C(C)C)c4)C3)CC2)c1,train,8,0,1,551530
pos,POS-C026129,Cc1cccc(N2CCN(C(=O)C3CC4CCC3C4)CC2)c1C,train,5,0,1,298731
pos,POS-C026131,Cc1cccc(N2CCN(C(=O)C3CCc4cncn4C3)CC2)c1C,train,7,0,1,540135
pos,POS-C026132,Cc1cccc(N2CCN(C(=O)C3CCc4sc(C(=O)N(C)C)cc4C3)CC2)c1,train,8,0,1,358703
pos,POS-C026133,Cc1cccc(N2CCN(C(=O)Cc3c(C)n[nH]c3C)CC2)c1C,train,8,0,1,268785
pos,POS-C026134,Cc1cccc(N2CCN(C(=O)N3CCC(C)CC3)CC2)c1C,train,5,0,1,271774
pos,POS-C026135,Cc1cccc(N2CCN(C(=O)NC3CCCCC3)CC2)c1,train,5,0,1,531971
pos,POS-C026136,Cc1cccc(N2CCN(C(=O)Nc3cnn(C)c3)CC2)c1C,train,5,0,1,190921
pos,POS-C026137,Cc1cccc(N2CCN(C(=O)c3[nH]nc4c(=O)[nH]cnc34)CC2)c1C,train,8,0,1,219706
pos,POS-C026139,Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)nnn4C)CC2)c1C,train,8,0,1,290150
pos,POS-C026140,Cc1cccc(N2CCN(C(=O)c3ccc4oc(=O)[nH]c4n3)CC2)c1C,train,8,0,1,254133
pos,POS-C026144,Cc1cccc(N2CCN(CC3CC(=O)N(C)C3)CC2)c1C,train,7,0,1,531948
pos,POS-C026145,Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1,train,8,0,1,545602
pos,POS-C026146,Cc1cccc(N2CCN(Cc3nnc4n3CCC4)CC2)c1C,train,8,0,1,233512
pos,POS-C026149,Cc1cccc(N2CCN(c3nccn4c(C)nnc34)CC2)c1C,train,8,0,1,530952
pos,POS-C026150,Cc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1C,train,6,0,1,535698
pos,POS-C026151,Cc1cccc(N2CCN(c3ncnc4ccsc34)CC2)c1,train,13,0,1,468177
pos,POS-C026152,Cc1cccc(N2CN(CCc3ccccc3)CNC2=S)c1C,train,5,0,1,535125
pos,POS-C026153,Cc1cccc(NC(=O)C23CCC(C)(C2Br)C3(C)C)c1,train,5,0,1,185832
pos,POS-C026154,Cc1cccc(NC(=O)C2CCCN(Cc3cscn3)C2)n1,train,8,0,1,519689
pos,POS-C026156,Cc1cccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)n1,train,8,0,1,255784
pos,POS-C026157,Cc1cccc(NC(=O)C2CCN(c3ccc(C4CC4)nn3)CC2)c1,train,8,0,1,539886
pos,POS-C026159,Cc1cccc(NC(=O)CCCC(=O)Nc2cccc(C)c2C)c1C,train,5,0,1,488083
pos,POS-C026160,Cc1cccc(NC(=O)CCCCC(=O)Nc2cccc(C)c2)c1,train,5,0,1,292497
pos,POS-C026161,Cc1cccc(NC(=O)CCSc2nc(C)cc(C)n2)c1,train,8,0,1,139757
pos,POS-C026162,Cc1cccc(NC(=O)CCSc2nnnn2-c2ccccc2)c1,train,5,0,1,169276
pos,POS-C026165,Cc1cccc(NC(=O)COC(=O)C2C3CCC(C3)C2C(=O)c2ccccc2)c1C,train,5,0,1,378543
pos,POS-C026166,Cc1cccc(NC(=O)COc2cc(-n3cccn3)nc(C)n2)c1,train,5,0,1,168981
pos,POS-C026167,Cc1cccc(NC(=O)COc2cc(C(C)(C)C)nn2-c2nc(C)cc(C)n2)c1,train,5,0,1,342382
pos,POS-C026169,Cc1cccc(NC(=O)CS(=O)(=O)c2ccc3ccccc3c2)c1,train,5,0,1,244322
pos,POS-C026170,Cc1cccc(NC(=O)CSc2nc(=O)n(CCN(C)C)c3c2CCC3)c1C,train,8,0,1,324233
pos,POS-C026171,Cc1cccc(NC(=O)Cc2ccc(Br)cc2)n1,train,8,0,1,58559
pos,POS-C026172,Cc1cccc(NC(=O)Cc2csc(Nc3ccccc3)n2)c1C,train,8,0,1,249857
pos,POS-C026175,Cc1cccc(NC(=O)Cn2nc(-c3ccccn3)n(C)c2=O)c1C,train,5,0,1,215108
pos,POS-C026176,Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1,train,16,0,2,529108
pos,POS-C026178,Cc1cccc(NC(=O)N2CCC(CN3CCCC(C)C3)CC2)c1C,train,8,0,1,327001
pos,POS-C026179,Cc1cccc(NC(=O)N2CCC(Oc3ccc(Cl)cn3)CC2)c1,train,5,0,1,216152
pos,POS-C026180,Cc1cccc(NC(=O)N2CCC(Oc3ncccc3C#N)CC2)c1,train,5,0,1,253964
pos,POS-C026181,Cc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1,train,8,0,1,71643
pos,POS-C026182,Cc1cccc(NC(=O)N2CCCC(CC(=O)O)C2)c1,train,5,0,1,105847
pos,POS-C026185,Cc1cccc(NC(=O)N2CCN(Cc3ccccc3)CC2)c1,train,5,0,1,261794
pos,POS-C026187,Cc1cccc(NC(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)c1C,train,5,0,1,332672
pos,POS-C026188,Cc1cccc(NC(=O)NC(C)c2nc(C(F)(F)F)n[nH]2)c1F,train,5,0,1,40104
pos,POS-C026190,Cc1cccc(NC(=O)NC2CCN(CC3CCOC3)CC2)c1,train,5,0,1,235819
pos,POS-C026191,Cc1cccc(NC(=O)NCC(=O)O)c1,train,5,0,1,446864
pos,POS-C026192,Cc1cccc(NC(=O)NCCn2nc(-c3ccco3)ccc2=O)c1,train,5,0,1,529409
pos,POS-C026193,Cc1cccc(NC(=O)NCc2cncc(-c3ccsc3)c2)c1,train,5,0,1,207811
pos,POS-C026194,Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1,train,5,0,1,410194
pos,POS-C026196,Cc1cccc(NC(=O)Nc2cc(N3CCCCC3)ncn2)c1,train,8,0,1,184485
pos,POS-C026197,Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1,train,8,0,1,276876
pos,POS-C026198,Cc1cccc(NC(=O)Nc2nccn(-c3cc(C)cc(C)c3)c2=O)c1,train,5,0,1,283177
pos,POS-C026200,Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,train,16,0,2,482899
pos,POS-C026201,Cc1cccc(NC(=O)c2cc(-c3ccncc3)nc3ccccc23)c1,train,6,0,1,328761
pos,POS-C026202,Cc1cccc(NC(=O)c2ccc(=O)n(Cc3cccc(F)c3)n2)n1,train,5,0,1,472044
pos,POS-C026203,Cc1cccc(NC(=O)c2ccc(C(=O)c3ccccc3)o2)c1,train,8,0,1,532669
pos,POS-C026205,Cc1cccc(NC(=O)c2ccc(OCC3CCOCC3)nc2)n1,train,8,0,1,221280
pos,POS-C026208,Cc1cccc(NC(=O)c2nnn(-c3cc(C)ccc3Cl)c2C)c1,train,5,0,1,205816
pos,POS-C026209,Cc1cccc(NC(=O)c2nnn(-c3ccc(C(F)(F)F)cc3)n2)n1,train,5,0,1,82534
pos,POS-C026210,Cc1cccc(NC(=O)c2nnn(-c3ccc(Cl)cc3)n2)c1C,train,5,0,1,120202
pos,POS-C026211,Cc1cccc(NC(=S)N/N=C/c2ccc3c(c2)OCO3)c1,train,8,0,1,124208
pos,POS-C026214,Cc1cccc(NC(=S)NNC(=O)Cn2nc(C)cc2C)c1,train,8,0,1,104341
pos,POS-C026216,Cc1cccc(NC(S)=NC(=O)CCc2ccccc2)c1C,train,8,0,1,218213
pos,POS-C026217,Cc1cccc(NC2=NC(=S)N(CC#N)C23CCCCC3)c1,train,8,0,1,525052
pos,POS-C026218,Cc1cccc(NC2=NC(=S)N(c3cccc(C(=O)O)c3)C23CCCCC3)c1,train,8,0,1,336036
pos,POS-C026220,Cc1cccc(NCC2CCCN2C(=O)c2csc(-c3ncccc3F)n2)n1,train,5,0,1,281968
pos,POS-C026221,Cc1cccc(NCc2nc3scc(-c4ccccc4)c3c(=O)[nH]2)c1,train,8,0,1,481595
pos,POS-C026222,Cc1cccc(NS(=O)(=O)c2c(C)sc(C)c2-c2n[nH]c(C)c2C)c1,train,7,0,1,220987
pos,POS-C026223,Cc1cccc(NS(=O)(=O)c2ccc(Br)c3ccccc23)n1,train,5,0,1,118299
pos,POS-C026224,Cc1cccc(NS(=O)(=O)c2cccs2)c1NS(=O)(=O)c1cccs1,train,5,0,1,512832
pos,POS-C026227,Cc1cccc(Nc2ccccc2C(=O)O)c1C,train,10,0,1,91495
pos,POS-C026228,Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,train,16,0,1,143926
pos,POS-C026229,Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1,train,6,0,1,456350
pos,POS-C026230,Cc1cccc(Nc2nc(=O)c(Cc3ccc(F)cc3)n[nH]2)c1C,train,5,0,1,206573
pos,POS-C026231,Cc1cccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)c1,train,8,0,1,368384
pos,POS-C026232,Cc1cccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1C,train,5,0,1,269574
pos,POS-C026233,Cc1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1,train,5,0,1,232285
pos,POS-C026235,Cc1cccc(Nc2ncnc3c2sc2c(C)cc(C)nc23)c1,train,10,0,2,204938
pos,POS-C026238,Cc1cccc(OC(=O)c2sc3nc(-c4ccco4)ccc3c2N)c1,train,5,0,1,477695
pos,POS-C026239,Cc1cccc(OC(C)C(=O)N2CCC(Cn3nc4c(cc3=O)CCCC4)CC2)c1C,train,8,0,1,381491
pos,POS-C026241,Cc1cccc(OC(C)C(=O)Nc2cc(N3CCCC3)ncn2)c1,train,8,0,1,225467
pos,POS-C026242,Cc1cccc(OC(C)c2nnc3n2CCCC3)c1C,train,8,0,1,145278
pos,POS-C026243,Cc1cccc(OC2CCN(C(=O)Cc3cccs3)CC2)n1,train,8,0,1,524544
pos,POS-C026244,Cc1cccc(OC2CCN(C(=O)Nc3c(F)cccc3F)CC2)n1,train,8,0,1,212813
pos,POS-C026245,Cc1cccc(OC2CCN(C(=O)c3cc4n(n3)CCCO4)C2)n1,train,8,0,1,469468
pos,POS-C026246,Cc1cccc(OC2CCN(C(=O)c3ccc(C#N)cc3)C2)n1,train,5,0,1,206838
pos,POS-C026248,Cc1cccc(OCC(=O)N(C)C2CCCc3nc(C)sc32)c1,train,8,0,1,475148
pos,POS-C026250,Cc1cccc(OCC(=O)N2CC(Cn3cc(Cl)cn3)C2)c1,train,5,0,1,133305
pos,POS-C026251,Cc1cccc(OCC(=O)N2CCC(Oc3cnccn3)CC2)c1,train,8,0,1,221347
pos,POS-C026252,Cc1cccc(OCC(=O)N2CCCC(C)(C(=O)NCc3cccc(F)c3)C2)c1,train,8,0,1,356723
pos,POS-C026253,Cc1cccc(OCC(=O)N2CCCC(OCc3nc(C)no3)C2)c1,train,8,0,1,531116
pos,POS-C026254,Cc1cccc(OCC(=O)N2CCN(c3cc(C)n4c(C)nnc4n3)CC2)c1,train,5,0,1,293651
pos,POS-C026255,Cc1cccc(OCC(=O)NC(=S)NNC(=O)c2ccncc2)c1,train,5,0,1,128492
pos,POS-C026256,Cc1cccc(OCC(=O)NC2CCCC(OC(=O)Nc3ccc(F)cc3)C2)c1,train,5,0,1,339116
pos,POS-C026257,Cc1cccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,train,5,0,1,375511
pos,POS-C026258,Cc1cccc(OCC(=O)NCC2CCN(C3CCCC3)CC2)c1,train,8,0,1,300871
pos,POS-C026259,Cc1cccc(OCC(=O)NCCCNC(=O)c2ccc(C)nc2)c1,train,5,0,1,262245
pos,POS-C026260,Cc1cccc(OCC(=O)NCCN2c3cc(F)ccc3N(C)S2(=O)=O)c1,train,8,0,1,216790
pos,POS-C026261,Cc1cccc(OCC(=O)NNC(=O)Nc2cccc(Cl)c2)c1C,train,5,0,1,170288
pos,POS-C026262,Cc1cccc(OCC(=O)NNC(=S)NCc2ccccc2)c1,train,5,0,1,524127
pos,POS-C026263,Cc1cccc(OCC(=O)Nc2ccc(Cl)c(N3CCCS3(=O)=O)c2)c1,train,5,0,1,473498
pos,POS-C026264,Cc1cccc(OCC(=O)Nc2ccc3c(c2)C(=O)NCCO3)c1,train,8,0,1,211013
pos,POS-C026266,Cc1cccc(OCC(=O)Nc2cccc(NC(=O)C3CC3)c2C)c1,train,8,0,1,483285
pos,POS-C026267,Cc1cccc(OCC(=O)Nc2cccc3nc(C)ccc23)c1,train,8,0,1,246039
pos,POS-C026268,Cc1cccc(OCC(=O)Nc2ccccc2N2CCCC2)c1C,train,8,0,1,292413
pos,POS-C026269,Cc1cccc(OCC(=O)Nc2nc3c(s2)CCC(C)C3)c1,train,5,0,1,524560
pos,POS-C026270,Cc1cccc(OCC(O)CN2CCN(C)CC2)c1C,train,8,0,1,154046
pos,POS-C026271,Cc1cccc(OCC2CCCN(C(=O)Cn3ncccc3=O)C2)n1,train,8,0,1,225943
pos,POS-C026272,Cc1cccc(OCC2CCCN(C(=O)NCc3ccccc3)C2)n1,train,8,0,1,295061
pos,POS-C026273,Cc1cccc(OCC2CCCN(C(=O)c3cccc(C#N)c3)C2)n1,train,8,0,1,284970
pos,POS-C026274,Cc1cccc(OCC2CCCN(C(=O)c3ccncc3F)C2)n1,train,8,0,1,216704
pos,POS-C026275,Cc1cccc(OCC2CCCN(C3CCN(C4CC4)C3=O)C2)n1,train,10,0,2,270103
pos,POS-C026276,Cc1cccc(OCC2CCCN(CCn3cccn3)C2)n1,train,8,0,1,193253
pos,POS-C026277,Cc1cccc(OCC2CCCN(Cc3csc(C4CC4)n3)C2)n1,train,8,0,1,267407
pos,POS-C026278,Cc1cccc(OCC2CCCN(Cc3noc(C)n3)C2)n1,train,8,0,1,149049
pos,POS-C026279,Cc1cccc(OCC2CCCN(S(=O)(=O)C3CC3)C2)n1,train,8,0,1,110476
pos,POS-C026280,Cc1cccc(OCC2CCCN(c3cc(C4CC4)ncn3)C2)n1,train,8,0,1,264796
pos,POS-C026281,Cc1cccc(OCC2CCCN(c3nc(C)cc(C)n3)C2)n1,train,5,0,1,476245
pos,POS-C026282,Cc1cccc(OCC2CCCN(c3nc4cccnc4n3C)C2)n1,train,6,0,1,262902
pos,POS-C026283,Cc1cccc(OCC2CCCN(c3ncc(Cl)cn3)C2)n1,train,5,0,1,136967
pos,POS-C026285,Cc1cccc(OCC2CCCN(c3ncnc4ccsc34)C2)n1,train,8,0,1,219542
pos,POS-C026286,Cc1cccc(OCCC(=O)Nc2cn[nH]c2C2CCNC2)c1,train,8,0,1,187767
pos,POS-C026288,Cc1cccc(OCc2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)o2)c1,train,5,0,1,223169
pos,POS-C026291,Cc1cccc(OCc2nc(C#N)c(NCc3ccc(F)cc3)o2)c1,train,5,0,1,241390
pos,POS-C026292,Cc1cccc(OCc2nn3c(C(F)(F)F)nnc3s2)c1,train,8,0,1,35141
pos,POS-C026294,Cc1cccc(Oc2ccc(NC(=O)NC3(C)CCOCC3)cn2)c1C,train,8,0,1,484314
pos,POS-C026296,Cc1cccc(S(=O)(=O)N(C)[C@H](C)CCN2CCC(C)CC2)c1,train,8,0,1,237643
pos,POS-C026297,Cc1cccc(S(=O)(=O)N2CC3C4C=CC(O4)C3C2)c1C#N,train,5,0,1,127188
pos,POS-C026298,Cc1cccc(S(=O)(=O)N2CCCC2CS(=O)(=O)c2ccccc2)c1,train,5,0,1,223126
pos,POS-C026299,Cc1cccc(S(=O)(=O)N2CCCC2c2nc(-c3cccc(C(F)(F)F)c3)no2)c1,train,4,0,1,277430
pos,POS-C026301,Cc1cccc(S(=O)(=O)NCC2CCN(c3ccccn3)CC2)c1,train,8,0,1,227887
pos,POS-C026302,Cc1cccc(S(=O)(=O)NCCCc2cnc3cc(C)nn3c2)c1,train,8,0,1,524969
pos,POS-C026304,Cc1cccc([C@H](C)c2cnc[nH]2)c1C,train,24,0,1,45361
pos,POS-C026306,Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC(c2ccccn2)C1,train,8,0,1,131367
pos,POS-C026307,Cc1cccc2[nH]c(SCC(=O)N(c3ccccc3)C(C)C)nc12,train,16,0,2,256656
pos,POS-C026309,Cc1cccc2[nH]cc(CCNC(=O)NC3CCOCC3)c12,train,5,0,1,470268
pos,POS-C026310,Cc1cccc2c(=O)c(C(=O)O)c[nH]c12,train,5,0,1,21268
pos,POS-C026313,Cc1cccc2c(C=O)cn(C)c12,train,5,0,1,11916
pos,POS-C026314,Cc1cccc2c(CC(=O)N3CCCCC3c3ncon3)c[nH]c12,train,5,0,1,218527
pos,POS-C026315,Cc1cccc2c(CCC(=O)O)c[nH]c12,train,5,0,1,449606
pos,POS-C026317,Cc1cccc2c1CCN(C(=O)C1CCC3(CC1)NC(=O)NC3=O)C2,train,5,0,1,262021
pos,POS-C026318,Cc1cccc2c1CCN(CC(=O)O)C2,train,8,0,1,28190
pos,POS-C026319,Cc1cccc2c1CCN(Cc1nccs1)C2C(=O)O,train,5,0,1,93347
pos,POS-C026321,Cc1cccc2c1NC(=O)C2(c1ccc(O)cc1)c1ccc(O)cc1,train,5,0,1,304554
pos,POS-C026322,Cc1cccc2c1Sc1ccccc1CC2N1CCNCC1,train,5,0,1,259573
pos,POS-C026323,Cc1cccc2c1ccn2CC(=O)N[C@H](CCCNC(N)=O)C(=O)O,train,5,0,1,525991
pos,POS-C026324,Cc1cccc2c1ncn1c(=O)n(CC(=O)NCc3ccccc3)nc21,train,5,0,1,244062
pos,POS-C026325,Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)[C@@H](C)CO1,train,5,0,1,471927
pos,POS-C026326,Cc1cccc2cc(C(=O)N3CCc4ncccc4C3)[nH]c12,train,8,0,1,206744
pos,POS-C026328,Cc1cccc2cc(C(=O)NCc3cccnc3)oc12,train,8,0,1,461509
pos,POS-C026331,Cc1cccc2nc(C(=O)N3CCCC(C(C)(C)C(=O)O)C3)cn12,train,8,0,1,228213
pos,POS-C026333,Cc1cccc2nc(N3CCC(S(C)(=O)=O)C3)sc12,train,8,0,1,45472
pos,POS-C026334,Cc1cccc2nc(N3CCOCC4(CC4)C3)oc12,train,8,0,1,99091
pos,POS-C026335,Cc1cccc2nc([C@@H](C)N)n(-c3ccccc3)c12,train,8,0,1,130758
pos,POS-C026336,Cc1cccc2nc([C@H](C)N)n(-c3ccccc3)c12,train,8,0,1,130766
pos,POS-C026337,Cc1cccc2ncc(C(=O)O)n12,train,8,0,1,445254
pos,POS-C026339,Cc1cccc2nnc(N3CCN(C(=O)c4ccc(C(F)(F)F)s4)CC3)n12,train,5,0,1,522553
pos,POS-C026340,Cc1cccc2nnc(N3CCN(C(=O)c4cccnc4)CC3)n12,train,8,0,1,173219
pos,POS-C026342,Cc1cccc2oc(C(=O)N3CC(C)(C)O[C@H]4COC[C@@H]43)cc12,train,8,0,1,222852
pos,POS-C026344,Cc1cccc2sc(N(CC3CCCO3)C(=O)C3CCN(S(C)(=O)=O)CC3)nc12,train,5,0,1,298037
pos,POS-C026345,Cc1cccc2sc(N(Cc3ccccc3)C(=O)c3ccno3)nc12,train,5,0,1,477910
pos,POS-C026346,Cc1cccc2sc(N(Cc3cccnc3)C(=O)C3CCC3)nc12,train,8,0,1,249865
pos,POS-C026347,Cc1cccc2sc(N3CC(OC(=O)C(C)Oc4ccccc4)C3)nc12,train,5,0,1,282554
pos,POS-C026348,Cc1cccc2sc(N3CC(OC(=O)c4ccsc4)C3)nc12,train,8,0,1,121000
pos,POS-C026350,Cc1cccc2sc(N3CCN(c4cc(=O)n5ccccc5n4)CC3)nc12,train,8,0,1,280729
pos,POS-C026353,Cc1cccc2sc(NC(=O)C3CCCCC3C(=O)O)nc12,train,5,0,1,135046
pos,POS-C026355,Cc1cccc2sc(NC(=O)Nc3ccc(Cl)cc3)nc12,train,5,0,1,83335
pos,POS-C026356,Cc1cccc2sc(NC(=O)c3cc4c(nn3)CCC4)nc12,train,5,0,1,121670
pos,POS-C026358,Cc1cccc2sc(NS(=O)(=O)c3ccc(I)cc3)nc12,train,8,0,1,56560
pos,POS-C026361,Cc1ccccc1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-],train,8,0,1,302580
pos,POS-C026362,Cc1ccccc1-c1cc(=O)oc2cc(OC(C)C(=O)N(C)C)ccc12,train,8,0,1,311976
pos,POS-C026363,Cc1ccccc1-c1cc(C(=O)Nc2nncs2)c2ccccc2n1,train,8,0,1,477768
pos,POS-C026364,Cc1ccccc1-c1cc(C(=O)O)[nH]n1,train,6,0,1,503666
pos,POS-C026365,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O,train,8,0,1,475631
pos,POS-C026366,Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,14,0,1,405973
pos,POS-C026367,Cc1ccccc1-c1cc2oc(=O)cc(O)c2c(=O)n1-c1ccccc1,train,5,0,1,485526
pos,POS-C026370,Cc1ccccc1-c1ccc(N2CCC(C(=O)NC3CC3)CC2)nn1,train,8,0,1,539860
pos,POS-C026372,Cc1ccccc1-c1ccc(N2CCN(Cc3nnco3)CC2)nn1,train,8,0,1,474500
pos,POS-C026373,Cc1ccccc1-c1ccc(N2CCN(S(=O)(=O)CCc3ccccc3)CC2)nn1,train,9,0,1,356085
pos,POS-C026374,Cc1ccccc1-c1ccc(N2CCN(c3cnsn3)CC2)nn1,train,7,0,1,173488
pos,POS-C026375,Cc1ccccc1-c1nc(C(=O)N2CCOCC(C)C2)cs1,train,8,0,1,524389
pos,POS-C026376,Cc1ccccc1-c1nc(C)c(CNC(=O)Cn2cccn2)s1,train,8,0,1,172939
pos,POS-C026379,Cc1ccccc1-c1nc2nc(C)c(CC(=O)N3CCCC3)c(C)n2n1,train,10,0,2,290223
pos,POS-C026381,Cc1ccccc1-c1nnc(COc2ccc(NC(=O)Cc3cccs3)cc2)o1,train,8,0,1,330558
pos,POS-C026383,Cc1ccccc1-c1nnc(NC(=O)CCc2ccccc2)s1,train,5,0,1,207798
pos,POS-C026384,Cc1ccccc1-c1nnc(NC(=O)Cc2ccc(F)cc2)s1,train,5,0,1,522000
pos,POS-C026385,Cc1ccccc1-c1noc(-c2cc(-c3ccc(F)cc3)n[nH]2)n1,train,5,0,1,199078
pos,POS-C026387,Cc1ccccc1-c1noc(C(C)N2CCOCC3(CCOCC3)C2)n1,train,8,0,1,297957
pos,POS-C026388,Cc1ccccc1-c1noc(CC2CCCN(C(=O)C(C)NC(=O)OC(C)(C)C)C2)n1,train,5,0,1,360186
pos,POS-C026390,Cc1ccccc1-c1noc(CC2CCCN(C(=O)c3cc(-c4cccs4)nn3C)C2)n1,train,8,0,1,366607
pos,POS-C026391,Cc1ccccc1-c1noc(CCC(=O)N2CCOCC2)n1,train,5,0,1,138341
pos,POS-C026393,Cc1ccccc1-c1noc(N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)n1,train,8,0,1,353888
pos,POS-C026395,Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O,train,13,0,1,120720
pos,POS-C026396,Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O,train,6,0,1,397641
pos,POS-C026398,Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3,train,8,0,1,550896
pos,POS-C026399,Cc1ccccc1-n1c([C@H](C)Nc2nc(N)nc3nc[nH]c23)nc2cccc(C)c2c1=O,train,24,0,1,351627
pos,POS-C026400,Cc1ccccc1-n1cc(C(=O)NCC2CCCOC2)cn1,train,8,0,1,183143
pos,POS-C026401,Cc1ccccc1-n1cc(C(=O)O)cn1,train,8,0,1,503653
pos,POS-C026402,Cc1ccccc1-n1ccnc1SCC(=O)NCc1ccc2c(c1)OCO2,train,8,0,1,280387
pos,POS-C026403,Cc1ccccc1-n1nc2c(c1-n1cccc1)CN(C(=O)c1ccco1)C2,train,8,0,1,305710
pos,POS-C026405,Cc1ccccc1-n1nc2c(c1NC(=O)c1nc3ccccc3s1)CSC2,train,8,0,1,275782
pos,POS-C026407,Cc1ccccc1-n1ncc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c1C,train,8,0,1,387218
pos,POS-C026409,Cc1ccccc1-n1ncc(C(=O)O)c1C(C)C,train,8,0,1,66350
pos,POS-C026410,Cc1ccccc1-n1ncc(C(=O)O)c1C(F)F,train,8,0,1,21712
pos,POS-C026411,Cc1ccccc1-n1ncc2c(=O)n(CC(=O)OCc3ccccc3)cnc21,train,8,0,1,305731
pos,POS-C026412,Cc1ccccc1-n1ncc2c(N3CCC(C(N)=O)CC3)ncnc21,train,6,0,1,474516
pos,POS-C026414,Cc1ccccc1-n1nnc(C(=O)Nc2ccc(F)cc2)c1N,train,5,0,1,120795
pos,POS-C026417,Cc1ccccc1C(=O)N1CC(S(=O)(=O)C2CCCCC2)C1,train,8,0,1,191851
pos,POS-C026418,Cc1ccccc1C(=O)N1CCC(N)CC1,train,5,0,1,48713
pos,POS-C026419,Cc1ccccc1C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C,train,10,0,1,183354
pos,POS-C026420,Cc1ccccc1C(=O)N1CCCC(Oc2ccncc2Cl)C1,train,5,0,1,212426
pos,POS-C026423,Cc1ccccc1C(=O)N1CCN(c2cc(-n3cccn3)ncn2)CC1,train,8,0,1,254409
pos,POS-C026425,Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc5c(c4)OCO5)sc3C)ccc21,train,8,0,1,401738
pos,POS-C026427,Cc1ccccc1C(=O)NC(=S)Nc1sc(C)c(C)c1C(N)=O,train,4,0,1,130897
pos,POS-C026428,Cc1ccccc1C(=O)NC(C)C(c1cccs1)N1CCOCC1,train,8,0,1,535586
pos,POS-C026430,Cc1ccccc1C(=O)NC1(C(=O)O)CCCCC1,train,8,0,1,104638
pos,POS-C026434,Cc1ccccc1C(=O)NC1CCN(c2ccnc(C(C)C)n2)CC1,train,7,0,1,540166
pos,POS-C026436,Cc1ccccc1C(=O)NCC(=O)N1CCC(C2CCOCC2)C1,train,5,0,1,268396
pos,POS-C026437,Cc1ccccc1C(=O)NCC(=O)N1CCCC(n2cncn2)C1,train,8,0,1,184601
pos,POS-C026438,Cc1ccccc1C(=O)NCC(=O)O,train,5,0,1,1916
pos,POS-C026439,Cc1ccccc1C(=O)NCC(C)NC(=O)c1ccccc1C,train,8,0,1,258967
pos,POS-C026440,Cc1ccccc1C(=O)NCCc1ccc(-c2ccoc2)s1,train,8,0,1,472499
pos,POS-C026442,Cc1ccccc1C(=O)NCCn1nc(C(F)(F)F)cc1C1CC1,train,8,0,1,170765
pos,POS-C026444,Cc1ccccc1C(=O)NCc1cc(-c2ccsc2)cs1,train,5,0,1,163052
pos,POS-C026445,Cc1ccccc1C(=O)NCc1ccc(C(=O)c2ccco2)s1,train,8,0,1,202675
pos,POS-C026446,Cc1ccccc1C(=O)NCc1nnc2ccc(-c3ccsc3)nn12,train,8,0,1,202559
pos,POS-C026447,Cc1ccccc1C(=O)NNC(=O)Nc1ccc(Cl)cc1,train,5,0,1,512718
pos,POS-C026448,Cc1ccccc1C(=O)NNc1ncnc2sc3c(c12)CCCC3,train,8,0,1,211821
pos,POS-C026449,Cc1ccccc1C(=O)Nc1ccc(-c2ccc3nnc(-c4ccccn4)n3n2)cc1,train,8,0,1,361884
pos,POS-C026450,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1,train,31,0,2,392642
pos,POS-C026451,Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,train,15,0,1,384469
pos,POS-C026452,Cc1ccccc1C(=O)Nc1ccc(C(=O)NNC(=O)C2CC2)cc1,train,5,0,1,533758
pos,POS-C026453,Cc1ccccc1C(=O)Nc1ccc(OC(=O)c2ccccc2C)cc1,train,5,0,1,330916
pos,POS-C026454,Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CCN(C(=O)[C@H](C)N)C[C@H]2C)c2ccccc12,train,5,0,1,394656
pos,POS-C026455,Cc1ccccc1C(=O)Nc1cccc(NC(=O)Cc2ccccc2)c1,train,8,0,1,331549
pos,POS-C026457,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,train,5,0,1,478220
pos,POS-C026458,Cc1ccccc1C(=O)Nc1ccccc1NC(=O)c1ccccc1C,train,9,0,1,331532
pos,POS-C026459,Cc1ccccc1C(=O)Nc1ncc(C(C)C)s1,train,8,0,1,66879
pos,POS-C026460,Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCC2,train,5,0,1,308721
pos,POS-C026461,Cc1ccccc1C(=O)OCC(=O)NCCc1ccc(Cl)cc1,train,5,0,1,209123
pos,POS-C026462,Cc1ccccc1C(=O)Oc1ccc(Br)cc1C(=S)N1CCCC1,train,5,0,1,244633
pos,POS-C026463,Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1,train,8,0,1,394301
pos,POS-C026464,Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1,train,6,0,1,405885
pos,POS-C026465,Cc1ccccc1C(C(=O)O)N(C)Cc1cnn(C)c1,train,5,0,1,102697
pos,POS-C026467,Cc1ccccc1C(C)(C)CNC(=O)NC1CCCOCC1,train,8,0,1,236666
pos,POS-C026468,Cc1ccccc1C(O)Cn1cc(CCN2CCNCC2)nn1,train,5,0,1,194947
pos,POS-C026471,Cc1ccccc1C1(C(=O)NC2CCCN(c3ccccc3F)C2=O)CCOCC1,train,5,0,1,367940
pos,POS-C026472,Cc1ccccc1C1(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)CC1,train,8,0,1,339337
pos,POS-C026473,Cc1ccccc1C1(C(=O)NCc2ccc(-n3ccnc3)nc2)CC1,train,5,0,1,282891
pos,POS-C026474,Cc1ccccc1C1(C(=O)Nc2ccn(CCc3ccncc3)n2)CCC1,train,8,0,1,490411
pos,POS-C026475,Cc1ccccc1C1=NCC(=S)Nc2ccc(Cl)cc21,train,8,0,1,118697
pos,POS-C026477,Cc1ccccc1C1CC(C)N(S(=O)(=O)CC(C)(C)CC#N)C1,train,5,0,1,234798
pos,POS-C026478,Cc1ccccc1C1CC(N(C(=O)c2cnc3n(c2=O)CCS3)C2CC2)C1,train,5,0,1,315614
pos,POS-C026479,Cc1ccccc1C1CC(N(C(=O)c2cnc3nccn3c2)C2CC2)C1,train,8,0,1,313472
pos,POS-C026480,Cc1ccccc1C1CC(N(C(=O)c2cncc(O)c2)C2CC2)C1,train,8,0,1,286800
pos,POS-C026482,Cc1ccccc1C1CC(c2cccs2)=NN1S(C)(=O)=O,train,5,0,1,457262
pos,POS-C026483,Cc1ccccc1C1CCCN1C(=O)c1c(Cl)cnn1C,train,8,0,1,133251
pos,POS-C026484,Cc1ccccc1C1CCN(C(=O)Nc2ccn(CC(F)F)n2)CC1,train,8,0,1,223624
pos,POS-C026488,Cc1ccccc1C1CCN(C(=O)c2nccnc2N)C1,train,8,0,1,135437
pos,POS-C026489,Cc1ccccc1C1NC(=O)NC2=C1C(=O)N(CCc1ccccc1)C2,train,8,0,1,311097
pos,POS-C026490,Cc1ccccc1CC(=O)N1CC(Cn2nc(C3CC3)ccc2=O)C1,train,8,0,1,289589
pos,POS-C026491,Cc1ccccc1CC(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1,train,8,0,1,544965
pos,POS-C026492,Cc1ccccc1CC(=O)N1CC2CN(c3ncccn3)CC2C1,train,8,0,1,259756
pos,POS-C026493,Cc1ccccc1CC(=O)N1CCC(CC(=O)O)CC1,train,5,0,1,147169
pos,POS-C026495,Cc1ccccc1CC(=O)N1CCC(c2noc(-c3ccco3)n2)C1,train,8,0,1,533734
pos,POS-C026496,Cc1ccccc1CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1,train,5,0,1,477235
pos,POS-C026498,Cc1ccccc1CC(=O)N1CCn2ncc(Br)c21,train,5,0,1,60048
pos,POS-C026499,Cc1ccccc1CC(=O)NC1CCN(c2ccccc2)C1=O,train,5,0,1,252407
pos,POS-C026501,Cc1ccccc1CC(=O)Nc1ccc(I)c(C)n1,train,8,0,1,90332
pos,POS-C026502,Cc1ccccc1CC(C)(C)NC(=O)C1CCC(=O)N1,train,5,0,1,463860
pos,POS-C026503,Cc1ccccc1CC(C)(C)NCC(O)c1ccc(O)c2c1OCC(=O)N2,train,8,0,1,321775
pos,POS-C026504,Cc1ccccc1CC(C)NC(=O)N1CCN(c2cnccn2)CC1,train,7,0,1,267513
pos,POS-C026505,Cc1ccccc1CC(N)C(=O)O,train,8,0,1,3659
pos,POS-C026506,Cc1ccccc1CC1CCCN1C(=O)Cc1c(C)n[nH]c1C,train,8,0,1,266639
pos,POS-C026508,Cc1ccccc1CCC(=O)N1C2CCC1CC(S(C)(=O)=O)C2,train,8,0,1,234242
pos,POS-C026509,Cc1ccccc1CCC(=O)N1CCC(S(=O)(=O)c2ccc(Cl)cc2)C1,train,8,0,1,286248
pos,POS-C026510,Cc1ccccc1CCC(=O)NC(c1cccnc1)C1CCOCC1,train,8,0,1,488088
pos,POS-C026511,Cc1ccccc1CCC(=O)NC1CCN(c2nccs2)CC1,train,8,0,1,228877
pos,POS-C026514,Cc1ccccc1CCC(=O)NCc1cncc(-c2ccnn2C)c1,train,5,0,1,539537
pos,POS-C026515,Cc1ccccc1CN(C(=O)c1[nH]ccc1C1CC1)C1CC1,train,8,0,1,258718
pos,POS-C026516,Cc1ccccc1CN(C)C(=O)CN1CCCS1(=O)=O,train,5,0,1,75355
pos,POS-C026517,Cc1ccccc1CN(C)C(=O)c1ccnc(N2CCOCC2)n1,train,8,0,1,225319
pos,POS-C026519,Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2,train,13,0,1,493963
pos,POS-C026522,Cc1ccccc1CNC(=O)C1(C)CCCN(C(=O)c2ccccc2Br)C1,train,8,0,1,545500
pos,POS-C026526,Cc1ccccc1CN[C@@H]1CC(Cn2cc(C(=O)O)cn2)C[C@H]1O,train,8,0,1,228197
pos,POS-C026528,Cc1ccccc1CNc1ccc(-c2nn3c(C)nnc3s2)cc1,train,5,0,1,208077
pos,POS-C026529,Cc1ccccc1CS(=O)(=O)NC(=O)CN1CCc2ccccc2C1=O,train,5,0,1,253248
pos,POS-C026530,Cc1ccccc1CSC1=NCCN1C(=O)C1CCCCC1,train,8,0,1,231479
pos,POS-C026532,Cc1ccccc1CSc1ccc(-c2ccccn2)nn1,train,8,0,1,162643
pos,POS-C026534,Cc1ccccc1CSc1nc2c(c(=O)n(C)c(=O)n2C)n1C,train,5,0,1,135604
pos,POS-C026536,Cc1ccccc1CSc1nnc(CCNC(=O)OC(C)(C)C)o1,train,5,0,1,190408
pos,POS-C026539,Cc1ccccc1Cc1nnc2sc(-c3cc(F)c(Cl)nc3Cl)nn12,train,5,0,1,460572
pos,POS-C026540,Cc1ccccc1Cc1noc(C2CCN(C(=O)N(C)C)CC2)n1,train,8,0,1,476400
pos,POS-C026541,Cc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)N1CCN(CC(C)C)CC1,train,5,0,1,388144
pos,POS-C026542,Cc1ccccc1Cn1cc(-c2ccncc2)cc1C(=O)NCC1CC1,train,8,0,1,335838
pos,POS-C026543,Cc1ccccc1Cn1cc(NC(=O)c2nn(C)cc2Cl)cn1,train,5,0,1,125847
pos,POS-C026544,Cc1ccccc1Cn1cc(SCC(N)=O)c2ccccc21,train,8,0,1,211165
pos,POS-C026545,Cc1ccccc1Cn1ccc(NC(=O)CCCC(=O)O)n1,train,8,0,1,138572
pos,POS-C026546,Cc1ccccc1Cn1ccc(NC(=O)c2cc(-c3ccccc3)on2)n1,train,8,0,1,305702
pos,POS-C026547,Cc1ccccc1Cn1ccc(NC(=O)c2ccc3c(c2)OCO3)n1,train,8,0,1,243727
pos,POS-C026548,Cc1ccccc1Cn1nc(C)c(NC(=O)C2CCCO2)c1C,train,8,0,1,227697
pos,POS-C026549,Cc1ccccc1Cn1nc(C)c(NC(=O)c2ccn(C)n2)c1C,train,8,0,1,222116
pos,POS-C026551,Cc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1cccnc1,train,5,0,1,362996
pos,POS-C026553,Cc1ccccc1N1CC(C(=O)N2CCCCCC2)CC1=O,train,8,0,1,230704
pos,POS-C026555,Cc1ccccc1N1CC(C(=O)O)CC1=O,train,8,0,1,25944
pos,POS-C026556,Cc1ccccc1N1CC(C(=O)O)CCC1=O,train,8,0,1,44473
pos,POS-C026558,Cc1ccccc1N1CCN(C(=O)Nc2ccc(F)c(Cl)c2)CC1,train,5,0,1,529500
pos,POS-C026559,Cc1ccccc1N1CCN(C(=O)c2ccc(-n3cnc4ccccc43)nc2)CC1,train,7,0,1,364812
pos,POS-C026560,Cc1ccccc1N1CCN(CC(=O)N2CCC(C(=O)N3CCCC3)CC2)CC1,train,7,0,1,360777
pos,POS-C026561,Cc1ccccc1N1CCN(CC2=NS(=O)(=O)c3ccccc3N2)CC1,train,15,0,1,260170
pos,POS-C026563,Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1,train,16,0,1,270466
pos,POS-C026565,Cc1ccccc1N1CCN(S(=O)(=O)c2cc3n(c2)CCCN(C)C3=O)CC1,train,8,0,1,540340
pos,POS-C026566,Cc1ccccc1N1CCN(c2nccn3nc(-c4ccccc4)cc23)CC1,train,8,0,1,352602
pos,POS-C026569,Cc1ccccc1NC(=O)CCC(=O)OCC(=O)c1ccccc1,train,5,0,1,250978
pos,POS-C026570,Cc1ccccc1NC(=O)CCC(=O)c1ccc(C(C)(C)C)cc1,train,8,0,1,542988
pos,POS-C026571,Cc1ccccc1NC(=O)CCS(=O)(=O)c1ccccc1,train,5,0,1,132653
pos,POS-C026572,Cc1ccccc1NC(=O)CCSc1nnc(-c2ccccc2)o1,train,5,0,1,207232
pos,POS-C026574,Cc1ccccc1NC(=O)CN1CCCC1CC(C)O,train,8,0,1,520982
pos,POS-C026575,Cc1ccccc1NC(=O)CN1c2cc(F)ccc2N(C)S1(=O)=O,train,5,0,1,126620
pos,POS-C026576,Cc1ccccc1NC(=O)CSc1n[nH]c(-c2ccc(Cl)cc2)n1,train,5,0,1,522202
pos,POS-C026578,Cc1ccccc1NC(=O)CSc1nnc(-c2ccco2)o1,train,5,0,1,512515
pos,POS-C026580,Cc1ccccc1NC(=O)Cn1ccnc1C1CC1,train,8,0,1,458302
pos,POS-C026581,Cc1ccccc1NC(=O)Cn1nc(-c2cccnc2)n(C2CC2)c1=O,train,8,0,1,250319
pos,POS-C026582,Cc1ccccc1NC(=O)N(CCc1cccs1)Cc1ccco1,train,8,0,1,534072
pos,POS-C026583,Cc1ccccc1NC(=O)N1CC(c2nc(-c3ccccc3)no2)C1,train,5,0,1,247100
pos,POS-C026584,Cc1ccccc1NC(=O)N1CCC(N(C)c2ccncn2)CC1,train,8,0,1,229049
pos,POS-C026585,Cc1ccccc1NC(=O)N1CCN(c2nccs2)C(=O)C1,train,5,0,1,94207
pos,POS-C026587,Cc1ccccc1NC(=O)NCC#CCN1CCc2ccccc2C1,train,5,0,1,315609
pos,POS-C026588,Cc1ccccc1NC(=O)NCC#CCOc1ccc2c(c1)OCO2,train,5,0,1,246612
pos,POS-C026589,Cc1ccccc1NC(=O)NCC(OCCO)c1cccs1,train,5,0,1,142708
pos,POS-C026590,Cc1ccccc1NC(=O)NCC1(c2cccs2)CCOCC1,train,8,0,1,475231
pos,POS-C026592,Cc1ccccc1NC(=O)NCc1cc(-c2ccncc2)nn1C,train,8,0,1,214768
pos,POS-C026593,Cc1ccccc1NC(=O)NCc1cc(-c2ccoc2)cs1,train,8,0,1,164590
pos,POS-C026595,Cc1ccccc1NC(=O)c1cc(C#N)c2c3ccccc3ccn12,train,5,0,1,302917
pos,POS-C026597,Cc1ccccc1NC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1,train,8,0,1,481564
pos,POS-C026598,Cc1ccccc1NC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1ccccc1,train,5,0,1,362463
pos,POS-C026599,Cc1ccccc1NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)C2c1ccc(C(=O)O)cc1,train,5,0,1,374561
pos,POS-C026601,Cc1ccccc1NC(=O)c1sc(NC(=O)c2ccncc2)c(C(=O)OC(C)C)c1C,train,8,0,1,352437
pos,POS-C026603,Cc1ccccc1NC(S)=NCCOc1ccccc1Cc1ccccc1,train,5,0,1,492311
pos,POS-C026605,Cc1ccccc1NS(=O)(=O)c1cccc2ncccc12,train,8,0,1,120979
pos,POS-C026606,Cc1ccccc1Nc1nc(N2CCN(CCO)CC2)nc2c1cnn2C,train,8,0,1,267870
pos,POS-C026607,Cc1ccccc1Nc1nc(NCc2ccccc2)nc2c1cnn2C,train,8,0,1,283516
pos,POS-C026609,Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCNCC2)n1,train,8,0,1,320828
pos,POS-C026610,Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCOCC2)n1,train,6,0,1,487869
pos,POS-C026611,Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1,train,8,0,1,543148
pos,POS-C026612,Cc1ccccc1OC(C)C(=O)Nc1nc2ccccc2s1,train,8,0,1,164606
pos,POS-C026613,Cc1ccccc1OCC(=O)N1CC(S(=O)(=O)c2nccn2C)C1,train,5,0,1,139412
pos,POS-C026614,Cc1ccccc1OCC(=O)N1CCC(CN2CCN(C)CC2C)CC1,train,8,0,1,327021
pos,POS-C026615,Cc1ccccc1OCC(=O)N1CCC(CSCc2ccco2)CC1,train,5,0,1,296013
pos,POS-C026617,Cc1ccccc1OCC(=O)N1CCC(Oc2ncc(Cl)cn2)C1,train,7,0,1,170265
pos,POS-C026619,Cc1ccccc1OCC(=O)N1CCCC(COCc2ccccc2)C1,train,5,0,1,546199
pos,POS-C026622,Cc1ccccc1OCC(=O)N1CCN(C(=O)c2ccco2)CC1,train,5,0,1,217937
pos,POS-C026623,Cc1ccccc1OCC(=O)N1CCN(CC(O)c2ccco2)CC1,train,8,0,1,264396
pos,POS-C026624,Cc1ccccc1OCC(=O)N1CCN(c2ncc(F)cn2)C(=O)C1,train,5,0,1,166998
pos,POS-C026625,Cc1ccccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,282652
pos,POS-C026627,Cc1ccccc1OCC(=O)NCC(OCCO)c1ccsc1,train,5,0,1,185761
pos,POS-C026628,Cc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,5,0,1,375521
pos,POS-C026629,Cc1ccccc1OCC(=O)NCC(c1cccs1)N(C)C,train,8,0,1,186625
pos,POS-C026631,Cc1ccccc1OCC(=O)NCC1CC(=O)N(c2ccccc2)C1,train,5,0,1,483361
pos,POS-C026633,Cc1ccccc1OCC(=O)NCC1CN(c2cccc(Cl)c2)C(=O)O1,train,5,0,1,248313
pos,POS-C026634,Cc1ccccc1OCC(=O)NCCCNC(=O)c1ccco1,train,8,0,1,524813
pos,POS-C026635,Cc1ccccc1OCC(=O)NCCn1cc(-c2ccco2)cn1,train,8,0,1,213829
pos,POS-C026636,Cc1ccccc1OCC(=O)NCCn1ccc(-c2ccccn2)n1,train,8,0,1,253969
pos,POS-C026637,Cc1ccccc1OCC(=O)NCc1cc(-c2ccco2)on1,train,8,0,1,466853
pos,POS-C026641,Cc1ccccc1OCC(=O)NCc1nn(C)c2c1COCC2,train,8,0,1,183475
pos,POS-C026642,Cc1ccccc1OCC(=O)NN=C1CC(=O)CC(C)(C)C1,train,9,0,1,186845
pos,POS-C026644,Cc1ccccc1OCC(=O)Nc1nc(-c2ccncc2)cs1,train,4,0,1,162324
pos,POS-C026645,Cc1ccccc1OCC(O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,train,8,0,1,340185
pos,POS-C026647,Cc1ccccc1OCCNC(=O)Nc1cccc(S(=O)(=O)N2CCCN(C)CC2)c1,train,8,0,1,345259
pos,POS-C026648,Cc1ccccc1OCCSc1nnc(C)n1-c1ccccc1,train,9,0,1,214266
pos,POS-C026649,Cc1ccccc1OCCn1c(C2CCCO2)nc2ccccc21,train,7,0,1,286971
pos,POS-C026651,Cc1ccccc1OCc1nc(-c2ccc3nnn(C)c3c2)no1,train,5,0,1,162774
pos,POS-C026654,Cc1ccccc1OCc1nnc(SCc2ccc(F)cc2)n1C,train,8,0,1,209692
pos,POS-C026655,Cc1ccccc1Oc1cc(-n2ncc3c2CCCC3=O)ncn1,train,10,0,2,204606
pos,POS-C026657,Cc1ccccc1S(=O)(=O)NC1CCN(C(=O)C2CC2)CC1,train,8,0,1,148407
pos,POS-C026660,Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12,train,10,0,1,8567
pos,POS-C026661,Cc1cccn2c(=O)c(C(=O)NCc3ccc(F)cc3)c(O)nc12,train,5,0,1,159492
pos,POS-C026663,Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCOCC4)c(=N)n(CCc4ccccc4)c3nc12,train,4,0,1,399251
pos,POS-C026664,Cc1cccn2c(=O)nc(SCC(=O)N(C)c3ccccc3)nc12,train,5,0,1,522849
pos,POS-C026666,Cc1cccn2c(=O)nc(SCc3c(F)cccc3Cl)nc12,train,5,0,1,82189
pos,POS-C026668,Cc1cccn2c(NC(=O)C(C)C3CCC3)cnc12,train,8,0,1,459031
pos,POS-C026669,Cc1cccn2cc(-c3ccc(NC(=O)C4CC45CCNCC5)cc3)nc12,train,5,0,1,490390
pos,POS-C026670,Cc1cccn2cc(-c3ccc(NC(C)c4cc(C)n(C)n4)cc3)nc12,train,8,0,1,316076
pos,POS-C026673,Cc1cccn2cc(CC(=O)N3CC(C)OC4(CCOCC4)C3)nc12,train,8,0,1,267059
pos,POS-C026674,Cc1cccn2cc(CC(=O)N3C[C@@H]4CS(=O)(=O)C[C@@H]4C3)nc12,train,16,0,1,138793
pos,POS-C026675,Cc1cccn2cc(CCNC(=O)CCCc3ccccc3)nc12,train,8,0,1,289349
pos,POS-C026678,Cc1cccnc1C(=O)N[C@@H](CC(C)C)C(=O)O,train,5,0,1,48832
pos,POS-C026679,Cc1cccnc1CNC(=O)NC1CC(C)(C)NC(C)(C)C1,train,5,0,1,197069
pos,POS-C026680,Cc1cccnc1CNS(=O)(=O)c1ccc2c(c1)CC(C)O2,train,8,0,1,134919
pos,POS-C026681,Cc1cccnc1NC(=O)CC1CSc2nc(C(C)C)cc(=O)n21,train,8,0,1,524982
pos,POS-C026682,Cc1cccnc1NC(=O)Cc1cc(-c2ccccc2F)on1,train,8,0,1,159427
pos,POS-C026685,Cc1cccnc1NC(=O)c1c[nH]c2c(Cl)cccc2c1=O,train,5,0,1,117044
pos,POS-C026686,Cc1cccnc1NC(=O)c1ccccc1I,train,8,0,1,37105
pos,POS-C026687,Cc1cccnc1Nc1nc(-c2cccc(-n3cnnn3)c2)cs1,train,13,0,2,119650
pos,POS-C026688,Cc1cccnc1OC1CCN(Cc2cn(C)nn2)CC1,train,8,0,1,108981
pos,POS-C026689,Cc1cccnc1OC1CCN(Cc2nnc(C(C)C)n2C)CC1,train,5,0,1,236281
pos,POS-C026691,Cc1cccnc1OCC1CCN(C(=O)CCC(F)(F)F)CC1,train,8,0,1,463528
pos,POS-C026692,Cc1cccnc1OCC1CCN(C(=O)CN2C(=O)CCC2=O)CC1,train,5,0,1,531079
pos,POS-C026693,Cc1cccnc1OCC1CCN(C(=O)Cc2ccc(F)cc2)CC1,train,8,0,1,289005
pos,POS-C026694,Cc1cccnc1OCC1CCN(C(=O)NCc2ccccc2)CC1,train,5,0,1,295024
pos,POS-C026695,Cc1cccnc1OCC1CCN(C(=O)c2c(F)cccc2F)CC1,train,8,0,1,251555
pos,POS-C026696,Cc1cccnc1OCC1CCN(C(=O)c2ccccc2Cl)CC1,train,8,0,1,534326
pos,POS-C026697,Cc1cccnc1OCC1CCN(C2CCCCNC2=O)CC1,train,8,0,1,235939
pos,POS-C026698,Cc1cccnc1OCC1CCN(Cc2c(C)noc2C)CC1,train,5,0,1,233019
pos,POS-C026699,Cc1cccnc1OCC1CCN(Cc2nc3c(s2)CCC3)CC1,train,8,0,1,267394
pos,POS-C026700,Cc1cccnc1OCC1CCN(Cc2nncn2C)CC1,train,5,0,1,151421
pos,POS-C026702,Cc1cccnc1OCC1CCN(c2cc(=O)n(C)cn2)CC1,train,5,0,1,188105
pos,POS-C026703,Cc1cccnc1OCC1CCN(c2cccc(C#N)n2)CC1,train,5,0,1,218403
pos,POS-C026704,Cc1cccnc1OCC1CCN(c2nc3c(S(C)(=O)=O)cccc3s2)CC1,train,5,0,1,289851
pos,POS-C026705,Cc1cccnc1OCC1CCN(c2ncnc3c2CCC3)CC1,train,8,0,1,264839
pos,POS-C026706,Cc1cccnc1OCC1CCN(c2ncnc3c2cnn3C)CC1,train,8,0,1,226351
pos,POS-C026707,Cc1cccnc1OCC1CCN(c2ncnc3ccccc23)CC1,train,8,0,1,539478
pos,POS-C026708,Cc1cccnc1Oc1ccc(C(=O)O)cc1,train,8,0,1,37504
pos,POS-C026709,Cc1ccn(-c2c(C(=O)O)c(C)nn2C)n1,train,8,0,1,2785
pos,POS-C026711,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,8,0,1,374263
pos,POS-C026712,Cc1ccn(-c2ccc(C(=O)N3CCC(COc4ccccc4)CC3)cc2)n1,train,6,0,1,354724
pos,POS-C026713,Cc1ccn(-c2ccc(C(=O)O)cc2)n1,train,5,0,1,503808
pos,POS-C026714,Cc1ccn(-c2ccc(N3CCN(c4ccc(C(C)(C)C)nn4)CC3)nn2)n1,train,5,0,1,297195
pos,POS-C026715,Cc1ccn(-c2ccc(N3CCN(c4cccnc4C#N)CC3)nn2)n1,train,5,0,1,473329
pos,POS-C026718,Cc1ccn(-c2cccc(NC(=O)c3cc(-c4ccoc4)n[nH]3)c2)n1,train,8,0,1,202349
pos,POS-C026722,Cc1ccn(C(C)CC(=O)O)n1,train,9,0,1,558528
pos,POS-C026723,Cc1ccn(C)c(=O)c1NC(=O)C(C)Oc1ccc(F)cc1,train,8,0,1,130526
pos,POS-C026724,Cc1ccn(CC(=O)N2CCNC(=O)C2CC(C)C)c(=O)c1,train,5,0,1,150684
pos,POS-C026725,Cc1ccn(CC(=O)NNC(=S)NCc2ccccc2)n1,train,5,0,1,454667
pos,POS-C026726,Cc1ccn(CC(=O)O)c(=O)c1,train,8,0,1,439105
pos,POS-C026727,Cc1ccn(CC(C)(O)C(=O)N2CCC(c3ccc(Br)cc3)CC2)c(=O)c1,train,5,0,1,542683
pos,POS-C026728,Cc1ccn(CC(C)(O)C(=O)O)c(=O)c1,train,8,0,1,3956
pos,POS-C026730,Cc1ccn(CC(C)NC(=O)c2cc3c(=O)n(CC(C)C)c4ccccc4n3n2)n1,train,7,0,1,341346
pos,POS-C026731,Cc1ccn(CC(O)Cn2c3ccccc3c3ccccc32)n1,train,8,0,1,479175
pos,POS-C026733,Cc1ccn(S(=O)(=O)c2ccc(Cl)c3ccccc23)n1,train,8,0,1,56214
pos,POS-C026735,Cc1ccn2c(=O)c(C(=O)NCc3ccccc3Cl)c(O)nc2c1,train,5,0,1,158842
pos,POS-C026736,Cc1ccn2c(=O)c(C(=O)O)cnc2c1,train,8,0,1,8518
pos,POS-C026737,Cc1ccn2c(=O)c(NC(=O)C(C)Oc3ccc(C)c(C)c3)c(C)nc2c1,train,8,0,1,315733
pos,POS-C026738,Cc1ccn2c(=O)c(NC(=O)Nc3ccc(C)c(F)c3)c(C)nc2c1,train,8,0,1,206685
pos,POS-C026739,Cc1ccn2c(=O)nc(SCC(=O)OCc3ccccc3)nc2c1,train,8,0,1,162392
pos,POS-C026740,Cc1ccn2c(=O)nc(SCC(=O)c3ccc(Cl)cc3)nc2c1,train,5,0,1,117110
pos,POS-C026741,Cc1ccn2c(=O)nc(SCc3ccccc3F)nc2c1,train,5,0,1,83762
pos,POS-C026742,Cc1ccn2c(C(=O)C(=O)c3ccccc3)c(-c3ccccc3)nc2c1,train,8,0,1,328327
pos,POS-C026744,Cc1ccn2c(C(=O)N/N=C/c3ccc4c(c3)OCO4)c(C)nc2c1,train,8,0,1,204843
pos,POS-C026745,Cc1ccn2c(C(=O)N/N=C/c3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1,train,8,0,1,548584
pos,POS-C026746,Cc1ccn2c(C(=O)NN=Cc3ccc(Cl)cc3)c(C)nc2c1,train,5,0,1,161383
pos,POS-C026747,Cc1ccn2c(C(=O)O)cnc2c1,train,8,0,1,445357
pos,POS-C026748,Cc1ccn2c(NC(=O)C3CC3)c(-c3ccc(F)cc3)nc2c1,train,15,0,2,203696
pos,POS-C026752,Cc1ccn2cc(C(=O)N3CCC(N4CCCCC4)CC3)nc2c1,train,8,0,1,268879
pos,POS-C026755,Cc1ccn2cc(C(=O)NCCCN3CCOCC3)nc2c1,train,8,0,1,149147
pos,POS-C026756,Cc1ccn2cc(C(=O)NCCN(C)C3CCCCC3)nc2c1,train,8,0,1,531679
pos,POS-C026757,Cc1ccn2cc(C(=O)NCCN3CCc4ccccc4C3)nc2c1,train,8,0,1,539518
pos,POS-C026758,Cc1ccn2cc(C(=O)NCc3ccc(OC(C)C)cc3)nc2c1,train,8,0,1,256119
pos,POS-C026759,Cc1ccn2cc(C(=O)O)nc2c1,train,7,0,1,445502
pos,POS-C026760,Cc1ccn2cc(CCNS(=O)(=O)c3ccc(F)cc3)nc2c1,train,8,0,1,126556
pos,POS-C026761,Cc1ccn2cnc(C(=O)O)c2c1,train,8,0,1,445440
pos,POS-C026762,Cc1ccn2nc(C(=O)O)nc2n1,train,6,0,1,432928
pos,POS-C026763,Cc1ccn2ncc(C(=O)N3CCCC(C(=O)NCC4CC4)C3)c2n1,train,8,0,1,229214
pos,POS-C026764,Cc1ccn2ncc(C(=O)NCc3cnn(C)c3C)c2n1,train,5,0,1,454375
pos,POS-C026765,Cc1ccn2ncc(C(=O)O)c2c1,train,8,0,1,445453
pos,POS-C026766,Cc1ccnc(-c2nc3scc(-c4ccccc4Cl)c3c(=O)[nH]2)c1,train,6,0,1,471805
pos,POS-C026767,Cc1ccnc(-n2cc(S(=O)(=O)NC3(C)CC3)cn2)c1,train,8,0,1,45991
pos,POS-C026770,Cc1ccnc(C(C)C)c1NC(=O)c1cc(Cl)c(Cl)nc1Cl,train,8,0,1,86814
pos,POS-C026771,Cc1ccnc(C(NC(=O)c2ccc(CC(=O)O)cc2)C2CC2)n1,train,8,0,1,213564
pos,POS-C026773,Cc1ccnc(C2CCN(C(=O)C3(C)CCC(=O)NC3)CC2)n1,train,8,0,1,470980
pos,POS-C026774,Cc1ccnc(CN2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)n1,train,8,0,1,534925
pos,POS-C026775,Cc1ccnc(N2CC3CN(C(=O)C4CC(=O)N(C5CCOCC5)C4)CC3C2)n1,train,8,0,1,325410
pos,POS-C026776,Cc1ccnc(N2CC3CN(C(=O)NC4CCOCC4)CC3C2)n1,train,5,0,1,195004
pos,POS-C026778,Cc1ccnc(N2CC3CN(C(=O)c4cc(C)oc4C)CC3C2)n1,train,8,0,1,225638
pos,POS-C026779,Cc1ccnc(N2CC3CN(C(=O)c4cn(C)nn4)CC3C2)n1,train,5,0,1,104453
pos,POS-C026780,Cc1ccnc(N2CC3CN(C(=O)c4cnn(-c5ccccc5)n4)CC3C2)n1,train,5,0,1,285548
pos,POS-C026782,Cc1ccnc(N2CC3CN(c4ccc(C(F)(F)F)nc4)CC3C2)n1,train,8,0,1,170835
pos,POS-C026783,Cc1ccnc(N2CC3CN(c4nc(C5CC5)ns4)CC3C2)n1,train,7,0,1,144464
pos,POS-C026785,Cc1ccnc(N2CC3CN(c4ncc(C#N)cc4Cl)CC3C2)n1,train,8,0,1,166366
pos,POS-C026786,Cc1ccnc(N2CC3CN(c4ncncc4F)CC3C2)n1,train,8,0,1,95952
pos,POS-C026787,Cc1ccnc(N2CCC(C(=O)N3CCCC3)CC2)n1,train,8,0,1,110899
pos,POS-C026788,Cc1ccnc(N2CCC(n3nc4c(cc3=O)CCCC4)CC2)n1,train,8,0,1,229105
pos,POS-C026789,Cc1ccnc(N2CCCN(c3ccc4nnc(C)n4n3)CC2)n1,train,5,0,1,144479
pos,POS-C026790,Cc1ccnc(N2CCN(C(=O)c3cccc(OC(C)C)n3)CC2)c1,train,8,0,1,265014
pos,POS-C026791,Cc1ccnc(N2CCN(S(=O)(=O)c3c(C)cnn3C)CC2)c1,train,8,0,1,460057
pos,POS-C026792,Cc1ccnc(N2CCN(c3ccc(-c4ccccc4)nn3)CC2)n1,train,8,0,1,254353
pos,POS-C026795,Cc1ccnc(N2CCN(c3ncnc4cc(F)ccc34)CC2)n1,train,8,0,1,167011
pos,POS-C026796,Cc1ccnc(N2CCN(c3nnc(C4CC4)s3)CC2)n1,train,8,0,1,510626
pos,POS-C026799,Cc1ccnc(NC(=O)CCn2nc(C(F)(F)F)cc2C2CC2)c1,train,8,0,1,130392
pos,POS-C026801,Cc1ccnc(NC(=O)CN2CCN(c3ccc(F)c(F)c3)C2=O)c1,train,16,0,2,163845
pos,POS-C026802,Cc1ccnc(NC(=O)CS(=O)(=O)Cc2ccccc2)c1,train,9,0,1,93484
pos,POS-C026803,Cc1ccnc(NC(=O)c2c[nH]c3c(C(F)(F)F)cccc3c2=O)c1,train,8,0,1,156723
pos,POS-C026804,Cc1ccnc(NC(=O)c2cccc(NC(=O)C3CCCC3)c2)c1,train,8,0,1,256017
pos,POS-C026805,Cc1ccnc(NC(=O)c2cccc(NC(=O)c3cccnc3)c2C)c1,train,5,0,1,278244
pos,POS-C026810,Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,train,13,0,1,13656
pos,POS-C026811,Cc1ccnc(Nc2ccc(N3CCN(C(=O)COc4ccccc4)CC3)nn2)c1,train,8,0,1,338431
pos,POS-C026812,Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(C)s2)n1,train,5,0,1,505454
pos,POS-C026813,Cc1ccnc(Nc2nc(C)c(C(=O)N3CCC(C)CC3)s2)c1,train,8,0,1,470093
pos,POS-C026814,Cc1ccnc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)c1,train,8,0,1,522168
pos,POS-C026816,Cc1ccnc(OCC23CCCC2CN(c2nccc(C#N)n2)C3)n1,train,8,0,1,474508
pos,POS-C026817,Cc1ccnc(Oc2ccc(NC(=O)C3CC3c3ccc(F)cc3)cc2)n1,train,8,0,1,305200
pos,POS-C026819,Cc1ccnc2c(C(=O)O)cnn12,train,7,0,1,438149
pos,POS-C026820,Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,train,10,0,1,88218
pos,POS-C026821,Cc1ccnc2ccc(-c3nc(C4CCCO4)no3)cc12,train,8,0,1,123948
pos,POS-C026822,Cc1ccnc2ccc(C(=O)N3CC(N4CC5CCCC5C4)C3)cc12,train,5,0,1,319830
pos,POS-C026823,Cc1ccnc2ccc(C(=O)N3Cc4ccccc4C[C@H]3C(N)=O)cc12,train,8,0,1,306945
pos,POS-C026825,Cc1ccnc2ccc(C(=O)O)cc12,train,6,0,1,448790
pos,POS-C026826,Cc1ccnc2sc(C(=O)O)c(C)c12,train,8,0,1,9752
pos,POS-C026829,Cc1ccncc1CCNC(=O)C1CCC(N)CC1,train,5,0,1,112165
pos,POS-C026831,Cc1ccncc1N1CCN(C(=O)c2cc(N3CCCC3=O)ccc2F)CC1,train,8,0,1,315359
pos,POS-C026832,Cc1ccncc1N1CCN(C(=O)c2cn(C3CC3)c3cc(Cl)c(F)cc3c2=O)CC1,train,8,0,1,350422
pos,POS-C026833,Cc1ccncc1NC(=O)C(C(C)C)N1CCCC1=O,train,8,0,1,108293
pos,POS-C026835,Cc1ccncc1NC(=O)CC(C)(C)c1ccccc1,train,8,0,1,179626
pos,POS-C026836,Cc1ccncc1NC(=O)CN1C(=O)COc2ccc(Cl)cc21,train,5,0,1,120049
pos,POS-C026838,Cc1ccncc1NC(=O)N1CCC2(CCCC2)C1,train,8,0,1,108176
pos,POS-C026839,Cc1ccncc1Nc1nc(-c2ccc3nsnc3c2)cs1,train,6,0,1,82958
pos,POS-C026840,Cc1ccncc1Nc1nc(CN2C(=O)CCC2=O)cs1,train,13,0,2,61862
pos,POS-C026841,Cc1ccncc1[C@@H]1C[C@H]1C(=O)O,train,8,0,1,1792
pos,POS-C026842,Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1,train,5,0,1,489311
pos,POS-C026846,Cc1ccoc1C(=O)NC1(C(=O)O)CC1,train,5,0,1,2220
pos,POS-C026847,Cc1ccoc1C(=O)NC1(C(=O)O)CCSC1,train,8,0,1,15300
pos,POS-C026849,Cc1ccoc1C(=O)NCC1Cc2ccccc2CN1,train,8,0,1,134454
pos,POS-C026852,Cc1ccoc1CN1CCc2c(cccc2C(=O)O)C1,train,5,0,1,132520
pos,POS-C026853,Cc1ccsc1-c1noc(C2CCC(=O)NC2)n1,train,5,0,1,25492
pos,POS-C026854,Cc1ccsc1/C=N/NC(=O)c1cc(C(C)C)cc(C(C)C)c1O,train,5,0,1,535602
pos,POS-C026855,Cc1ccsc1/C=N/NC(=O)c1cc2c(ccc3ccccc32)o1,train,8,0,1,239441
pos,POS-C026856,Cc1ccsc1/C=N/NC(=O)c1ccc(-n2cccc2)cc1,train,8,0,1,162490
pos,POS-C026857,Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C,train,16,0,1,295901
pos,POS-C026859,Cc1ccsc1C(=O)N1CCC(c2nc(-c3ccccc3)no2)C1,train,8,0,1,207266
pos,POS-C026862,Cc1ccsc1C(=O)Nc1ccc2c(c1)CCC(=O)N2C,train,8,0,1,127042
pos,POS-C026863,Cc1ccsc1C(=O)Nc1cccn2nc(C(C)C)nc12,train,8,0,1,457834
pos,POS-C026866,Cc1ccsc1C(=O)OCC(=O)NCc1cccc(Cl)c1,train,5,0,1,87219
pos,POS-C026867,Cc1ccsc1C(O)CNc1ncc(Br)cn1,train,5,0,1,12370
pos,POS-C026869,Cc1ccsc1C1NC(=O)c2c(sc3c2CCN(C)C3)N1,train,5,0,1,97165
pos,POS-C026870,Cc1ccsc1CCC(=O)N1CC2(CC(c3ccccc3)C2)C1,train,8,0,1,291504
pos,POS-C026871,Cc1ccsc1CCC(=O)N1CC2CN(c3ccc4nncn4n3)CC2C1,train,5,0,1,260794
pos,POS-C026873,Cc1ccsc1CCC(=O)NCc1ccnc(-c2ccsc2)c1,train,7,0,1,211218
pos,POS-C026874,Cc1ccsc1CCC(=O)NCc1cncc(-c2ccoc2)c1,train,8,0,1,210070
pos,POS-C026878,Cc1ccsc1CNn1cnnc1SCc1ccccc1F,train,8,0,1,90207
pos,POS-C026879,Cc1ccsc1S(=O)(=O)N1CCC(OCC(=O)O)CC1,train,5,0,1,31068
pos,POS-C026880,Cc1ccsc1S(=O)(=O)N1CCC(n2cccn2)C1,train,8,0,1,27726
pos,POS-C026882,Cc1cn(-c2c(F)cccc2F)nc1C(=O)O,train,4,0,1,19886
pos,POS-C026883,Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,train,18,0,2,497294
pos,POS-C026884,Cc1cn(-c2ccc(Cl)cc2)nc1NC(=O)C1CCNC(=O)C1,train,8,0,1,129836
pos,POS-C026885,Cc1cn(-c2ccc(F)cc2)nc1C(=O)O,train,8,0,1,505061
pos,POS-C026887,Cc1cn(-c2ccccc2)nc1/C=N/NC(=O)c1ccncc1,train,8,0,1,162711
pos,POS-C026888,Cc1cn(-c2ccccc2)nc1C(=O)O,train,7,0,1,503751
pos,POS-C026890,Cc1cn(-c2ccccc2)nc1NC(=O)N(C)C(C1CC1)C1CC1,train,8,0,1,264663
pos,POS-C026891,Cc1cn(-c2ccccc2Cl)nc1C(=O)O,train,5,0,1,20566
pos,POS-C026894,Cc1cn(C)nc1C(=O)O,train,5,0,1,430494
pos,POS-C026895,Cc1cn(C)nc1CN1CCOc2c(cccc2C(=O)O)C1,train,8,0,1,138359
pos,POS-C026896,Cc1cn(C)nc1NC(=O)NCCc1cccc(C(N)=O)c1,train,5,0,1,103822
pos,POS-C026897,Cc1cn(C2CCCCC2)nc1NC(=O)NC(C)C1CCC(F)(F)CC1,train,5,0,1,272245
pos,POS-C026899,Cc1cn([C@@H]2O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H]2O)c(=O)nc1N,train,5,0,1,503086
pos,POS-C026901,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)nc1N,train,5,0,1,5006
pos,POS-C026904,Cc1cn2c(=O)c(C(=O)NCc3ccc(F)cc3)cnc2s1,train,8,0,1,83723
pos,POS-C026905,Cc1cn2c(=O)cc(CNC(CO)c3ccccc3C)nc2s1,train,8,0,1,523951
pos,POS-C026906,Cc1cn2c(CN(C)C(=O)c3cn[nH]c3)c(C)nc2s1,train,8,0,1,43932
pos,POS-C026907,Cc1cn2c(S(=O)(=O)N3CCCCC3)c(C(C)C)nc2s1,train,6,0,1,511361
pos,POS-C026908,Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,train,8,0,1,515022
pos,POS-C026909,Cc1cn2c(n1)C(C)CC(C(=O)O)C2,train,8,0,1,502977
pos,POS-C026911,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CC1CCCO1,train,5,0,1,510398
pos,POS-C026912,Cc1cn2c3c(=O)[nH]c(=O)n(C)c3nc2n1CCN1CCC(Cc2ccccc2)CC1,train,5,0,1,547832
pos,POS-C026914,Cc1cn2c3c(=O)n(CC(=O)C(C)(C)C)c(=O)n(C)c3nc2n1C1CCCC1,train,8,0,1,298272
pos,POS-C026916,Cc1cn2c3c(=O)n(CCC(C)C)c(=O)n(C)c3nc2n1CCO,train,8,0,1,151725
pos,POS-C026917,Cc1cn2ccnc(C(=O)O)c2n1,train,8,0,1,438118
pos,POS-C026918,Cc1cn2nc(C(=O)N3CCN(c4ccccc4F)CC3)ccc2n1,train,5,0,1,209750
pos,POS-C026919,Cc1cn2nc(C(=O)NCCN3CCN(c4cccc(C)c4C)CC3)cc2c(=O)[nH]1,train,8,0,1,343607
pos,POS-C026920,Cc1cn2nc(C(=O)NCc3ccc(Br)cc3)ccc2n1,train,5,0,1,85005
pos,POS-C026921,Cc1cn2nc(C(=O)NCc3ccccc3Cl)ccc2n1,train,8,0,1,512371
pos,POS-C026922,Cc1cn2nc(C(=O)Nc3ccc4c(c3)OCCO4)cc2c(N2CCSCC2)n1,train,5,0,1,285473
pos,POS-C026923,Cc1cn2nc(C(=O)Nc3ccc4c(c3)OCCO4)ccc2n1,train,8,0,1,121522
pos,POS-C026925,Cc1cn2nc(C(=O)Nc3nc4c(C)cccc4s3)ccc2n1,train,8,0,1,119523
pos,POS-C026926,Cc1cn2nc(NCC3(N4CCSCC4)CCCC3)sc2n1,train,8,0,1,113080
pos,POS-C026927,Cc1cn2nc(OCC3CCN(C(=O)C4(c5ccccc5)CC4)CC3)ccc2n1,train,8,0,1,356045
pos,POS-C026929,Cc1cn2nc(OCC3CCN(C(=O)Cn4nnc5ccccc54)CC3)ccc2n1,train,8,0,1,316243
pos,POS-C026930,Cc1cn2nc(OCC3CCN(C(=O)NCC4CCCO4)CC3)ccc2n1,train,5,0,1,536543
pos,POS-C026931,Cc1cn2nc(OCC3CCN(C(=O)c4ccc(-n5nc(C)cc5C)nn4)CC3)ccc2n1,train,5,0,1,356487
pos,POS-C026932,Cc1cn2nc(OCC3CCN(C(=O)c4noc5c4CCCC5)CC3)ccc2n1,train,8,0,1,320628
pos,POS-C026933,Cc1cn2nc(OCC3CCN(Cc4nc(C(C)C)no4)CC3)ccc2n1,train,8,0,1,269593
pos,POS-C026934,Cc1cn2nc(OCC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)ccc2n1,train,5,0,1,145057
pos,POS-C026936,Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@H](N)C1,train,8,0,1,549648
pos,POS-C026937,Cc1cn2nnc(C(=O)N3CCCC3C3CCCC3)c2c(=O)[nH]1,train,5,0,1,146411
pos,POS-C026941,Cc1cn[nH]c1CNC1CCc2nc(-c3ccc(F)cc3F)cn2C1,train,8,0,1,212841
pos,POS-C026942,Cc1cn[nH]c1NC(=O)Nc1ccc(Cn2ccccc2=O)cc1,train,5,0,1,168755
pos,POS-C026943,Cc1cnc(-c2cc(N3CCN(C(=O)CCS(C)(=O)=O)CC3)ncc2Cl)c(C)c1,train,5,0,1,294406
pos,POS-C026945,Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,train,8,0,1,550443
pos,POS-C026946,Cc1cnc(-c2cccc(C(=O)O)c2)s1,train,8,0,1,20974
pos,POS-C026949,Cc1cnc(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)[nH]1,train,18,0,1,489006
pos,POS-C026950,Cc1cnc(-c2nc(-c3cccc(-n4c(C)c[nH]c4=O)c3)no2)c(C)c1,train,5,0,1,243993
pos,POS-C026952,Cc1cnc(=O)[nH]c1N,train,5,0,1,557256
pos,POS-C026954,Cc1cnc(C(=O)N2CCC(COc3ccc(C)nn3)CC2)cn1,train,5,0,1,184721
pos,POS-C026956,Cc1cnc(C(=O)N2CCCCC2c2nnc(C3CCC3)o2)c(C)c1,train,8,0,1,265030
pos,POS-C026957,Cc1cnc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)c(F)c1,train,8,0,1,518995
pos,POS-C026958,Cc1cnc(C(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c(F)c1,train,8,0,1,164018
pos,POS-C026959,Cc1cnc(C(=O)N2CCN(c3ncncc3C)CC2)c(F)c1,train,8,0,1,462562
pos,POS-C026960,Cc1cnc(C(=O)N2CCn3c(C(F)(F)F)nc(C4CCN(C)CC4)c3C2)o1,train,7,0,1,223742
pos,POS-C026961,Cc1cnc(C(=O)NC(CO)c2ccccc2C(F)(F)F)cn1,train,8,0,1,87459
pos,POS-C026962,Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,train,16,0,1,323459
pos,POS-C026966,Cc1cnc(C(=O)Nc2nc(-c3ccccn3)cs2)c(F)c1,train,8,0,1,82691
pos,POS-C026968,Cc1cnc(C)c(N2CC(c3nc(-c4ccccc4)no3)C2)n1,train,8,0,1,523117
pos,POS-C026969,Cc1cnc(C)c(N2CCC(c3ncc[nH]3)CC2)n1,train,9,0,1,73913
pos,POS-C026972,Cc1cnc(C2CCN(C(=O)c3cn(CC(F)(F)F)nc3C)CC2)s1,train,8,0,1,518709
pos,POS-C026973,Cc1cnc(CN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc1,train,8,0,1,218980
pos,POS-C026974,Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1,train,9,0,1,496834
pos,POS-C026975,Cc1cnc(COCC(=O)N2CCC3(CCCN3C)CC2)o1,train,7,0,1,464906
pos,POS-C026977,Cc1cnc(Cn2cnc3c(N(C)C)ncnc32)cn1,train,5,0,1,43953
pos,POS-C026978,Cc1cnc(Cn2cnc3c(nnn3-c3ccccc3)c2=O)o1,train,5,0,1,84429
pos,POS-C026979,Cc1cnc(N(C(=O)N2CCOCC2)C(=O)N2CCOCC2)s1,train,8,0,1,75995
pos,POS-C026980,Cc1cnc(N(C)C2CCCN(C(=O)CCC(F)(F)F)C2)nc1,train,8,0,1,107962
pos,POS-C026981,Cc1cnc(N(C)C2CCCN(C(=O)CCc3ccccc3Br)C2)nc1,train,5,0,1,540046
pos,POS-C026982,Cc1cnc(N(C)C2CCCN(C(=O)COc3ccccc3C)C2)nc1,train,8,0,1,296848
pos,POS-C026983,Cc1cnc(N(C)C2CCCN(C(=O)NC3CCCC3)C2)nc1,train,8,0,1,196661
pos,POS-C026984,Cc1cnc(N(C)C2CCCN(C(=O)c3c(F)cccc3F)C2)nc1,train,8,0,1,216475
pos,POS-C026985,Cc1cnc(N(C)C2CCCN(C(=O)c3cscn3)C2)nc1,train,8,0,1,104312
pos,POS-C026986,Cc1cnc(N(C)C2CCCN(C(=O)c3sc(C)nc3C)C2)nc1,train,8,0,1,470662
pos,POS-C026987,Cc1cnc(N(C)C2CCCN(CC3COCCO3)C2)nc1,train,8,0,1,465184
pos,POS-C026989,Cc1cnc(N(C)C2CCCN(Cc3ccccc3F)C2)nc1,train,8,0,1,227130
pos,POS-C026990,Cc1cnc(N(C)C2CCCN(Cc3cncs3)C2)nc1,train,8,0,1,109266
pos,POS-C026991,Cc1cnc(N(C)C2CCCN(c3cc(C4CCC4)ncn3)C2)nc1,train,8,0,1,536239
pos,POS-C026993,Cc1cnc(N(C)C2CCCN(c3ncc(Cl)cn3)C2)nc1,train,8,0,1,102137
pos,POS-C026996,Cc1cnc(N(C)CC2CCN(C(=O)OC(C)(C)C)CC2)nc1,train,8,0,1,197232
pos,POS-C026997,Cc1cnc(N2C(=O)C(C)SC2c2ccc(Cl)cc2)s1,train,5,0,1,59007
pos,POS-C026998,Cc1cnc(N2CC3CC(C)N(c4nccc(C(F)(F)F)n4)C3C2)nc1,train,8,0,1,174585
pos,POS-C026999,Cc1cnc(N2CCC(COc3ccc4nccn4n3)CC2)nc1,train,5,0,1,525142
pos,POS-C027000,Cc1cnc(N2CCC(COc3ncccc3C)CC2)s1,train,6,0,1,146145
pos,POS-C027001,Cc1cnc(N2CCCC(NS(=O)(=O)C3CC3)C2)s1,train,8,0,1,32086
pos,POS-C027002,Cc1cnc(N2CCN(c3cc(C)nc(C(C)C)n3)CC2)nc1,train,8,0,1,526497
pos,POS-C027003,Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1,train,16,0,1,509508
pos,POS-C027004,Cc1cnc(NC(=O)CC2(Cn3cnnn3)CCCCC2)s1,train,5,0,1,76286
pos,POS-C027005,Cc1cnc(NC(=O)COc2cccc3c2ccn3C)s1,train,8,0,1,90622
pos,POS-C027006,Cc1cnc(NC(=O)CSc2n[nH]c(C(NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)s1,train,5,0,1,251298
pos,POS-C027007,Cc1cnc(NC(=O)NC2CCN(CCc3ccccc3)CC2)s1,train,5,0,1,232073
pos,POS-C027008,Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OC[C@@H]2CNCCO2)cn1,train,8,0,1,530799
pos,POS-C027009,Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,train,10,0,2,453217
pos,POS-C027012,Cc1cnc(NC(=O)c2ccc(COc3ccccc3Cl)o2)s1,train,8,0,1,118602
pos,POS-C027015,Cc1cnc(NCC2(S(N)(=O)=O)CCC2)nc1,train,8,0,1,5372
pos,POS-C027016,Cc1cnc(NCCN2Cc3ccccc3OCC2=O)nc1,train,8,0,1,462675
pos,POS-C027017,Cc1cnc(NC[C@H]2CC(=O)N(C(C)(C)C)[C@@H]2c2cnn(C)c2)nc1,train,8,0,1,531763
pos,POS-C027018,Cc1cnc(NCc2ccnc(N3CCOC(C)C3)c2)nc1C,train,8,0,1,190913
pos,POS-C027019,Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1,train,5,0,1,362142
pos,POS-C027020,Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,train,5,0,1,496522
pos,POS-C027021,Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,train,24,0,1,395898
pos,POS-C027023,Cc1cnc(OC2CCN(C(=O)NCC3CCCO3)CC2)nc1,train,8,0,1,464756
pos,POS-C027024,Cc1cnc(OC2CCN(CC3CC(=O)N(C)C3)CC2)nc1,train,5,0,1,152858
pos,POS-C027025,Cc1cnc(OC2CCN(Cc3scnc3C)CC2)nc1,train,8,0,1,107104
pos,POS-C027026,Cc1cnc(OC2CCN(S(=O)(=O)N(C)C)CC2)nc1,train,8,0,1,32718
pos,POS-C027027,Cc1cnc(OC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc1,train,5,0,1,535890
pos,POS-C027028,Cc1cnc(OC2CCN(c3ccnc(C(C)C)n3)CC2)nc1,train,5,0,1,191029
pos,POS-C027029,Cc1cnc(OC2CCN(c3nccc(C(F)(F)F)n3)CC2)nc1,train,5,0,1,92706
pos,POS-C027030,Cc1cnc(OCC23CCCC2CN(C(=O)C(C)C)C3)nc1,train,8,0,1,194329
pos,POS-C027032,Cc1cnc(OCC23CCCC2CN(C(=O)Cc2c(C)noc2C)C3)nc1,train,8,0,1,296964
pos,POS-C027033,Cc1cnc(OCC23CCCC2CN(C(=O)Cc2noc4ccccc24)C3)nc1,train,8,0,1,338179
pos,POS-C027035,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(-n4nc(C)cc4C)nn2)C3)nc1,train,5,0,1,547700
pos,POS-C027037,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccncc2F)C3)nc1,train,8,0,1,534431
pos,POS-C027039,Cc1cnc(OCC23CCCC2CN(c2ncccn2)C3)nc1,train,8,0,1,184431
pos,POS-C027040,Cc1cnc(OCC2CCCN(C(=O)CCC(F)(F)F)C2)nc1,train,8,0,1,105542
pos,POS-C027041,Cc1cnc(OCC2CCCN(C(=O)N3CCOCC3)C2)nc1,train,5,0,1,464777
pos,POS-C027042,Cc1cnc(OCC2CCCN(C(=O)Nc3c(F)cccc3F)C2)nc1,train,8,0,1,216491
pos,POS-C027043,Cc1cnc(OCC2CCCN(C(=O)c3cscn3)C2)nc1,train,8,0,1,100406
pos,POS-C027044,Cc1cnc(OCC2CCCN(CC3CCOCC3)C2)nc1,train,5,0,1,196444
pos,POS-C027045,Cc1cnc(OCC2CCCN(Cc3cc(F)cc(F)c3)C2)nc1,train,8,0,1,220287
pos,POS-C027046,Cc1cnc(OCC2CCCN(Cc3nc(C(C)C)no3)C2)nc1,train,8,0,1,195009
pos,POS-C027047,Cc1cnc(OCC2CCCN(Cc3nnc4n3CCC4)C2)nc1,train,8,0,1,193556
pos,POS-C027048,Cc1cnc(OCC2CCCN(Cc3nncn3C)C2)nc1,train,8,0,1,111452
pos,POS-C027049,Cc1cnc(OCC2CCCN(c3ccc(C#N)cn3)C2)nc1,train,7,0,1,177119
pos,POS-C027050,Cc1cnc(OCC2CCCN(c3ccc4nnc(C)n4n3)C2)nc1,train,8,0,1,185110
pos,POS-C027052,Cc1cnc(OCC2CCCN(c3ccncc3Cl)C2)nc1,train,8,0,1,136959
pos,POS-C027055,Cc1cnc(OCC2CCCN(c3ncc(F)cn3)C2)nc1,train,8,0,1,458721
pos,POS-C027056,Cc1cnc(OCC2CCCN(c3ncnc4c3cnn4C)C2)nc1,train,16,0,2,185059
pos,POS-C027057,Cc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1,train,8,0,1,266038
pos,POS-C027058,Cc1cnc2c(C(=O)O)cnn2c1,train,5,0,1,438025
pos,POS-C027059,Cc1cnc2c(c1)N(C(=O)CC(C)NC(=O)C1CCCCC1)CCO2,train,8,0,1,536364
pos,POS-C027060,Cc1cnc2c(c1)c(C)nn2CC(=O)O,train,9,0,1,1538
pos,POS-C027061,Cc1cnc2c(c1)c(C1CC1)nn2CC(=O)O,train,8,0,1,25448
pos,POS-C027063,Cc1cnc2c(c1N1CCc3ccccc3C1)c(=O)n(C)c(=O)n2C,train,5,0,1,254067
pos,POS-C027064,Cc1cnc2c(c1NCCN1CCOCC1)c(=O)n(C)c(=O)n2C,train,7,0,1,151704
pos,POS-C027065,Cc1cnc2c(c1NCc1ccco1)c(=O)n(C)c(=O)n2C,train,8,0,1,457586
pos,POS-C027066,Cc1cnc2c(c1SCC(=O)NC1CCCC1)c(=O)n(C)c(=O)n2C,train,5,0,1,188753
pos,POS-C027068,Cc1cnc2c(cnn2CC(=O)NCCN2CCc3ccccc3C2)c1,train,8,0,1,290166
pos,POS-C027069,Cc1cnc2c(cnn2CC(=O)O)c1,train,8,0,1,446306
pos,POS-C027070,Cc1cnc2c(cnn2Cc2nc(C3CCCCC3)no2)c1,train,8,0,1,139837
pos,POS-C027071,Cc1cnc2cc(C(=O)NC3CCCN(c4ncccn4)C3)ccn12,train,8,0,1,474370
pos,POS-C027072,Cc1cnc2cc(C(=O)O)ccn12,train,5,0,1,445397
pos,POS-C027073,Cc1cnc2n(c1=O)C(CC(=O)N1CC(Cn3cc(Cl)cn3)C1)CS2,train,8,0,1,462467
pos,POS-C027074,Cc1cnc2n(c1=O)C(CC(=O)N1CCC(C)CC1)CS2,train,10,0,1,108457
pos,POS-C027076,Cc1cnc2n(c1=O)C(CC(=O)NCCC(c1ccccc1)c1ccccc1)CS2,train,5,0,1,493835
pos,POS-C027077,Cc1cnc2nn(CC(=O)O)cc2c1,train,8,0,1,446322
pos,POS-C027078,Cc1cnc2nn(CCC(=O)O)cc2c1,train,8,0,1,1491
pos,POS-C027080,Cc1cncc(-c2noc(C3(C(F)F)CCCC3)n2)c1,train,6,0,1,63291
pos,POS-C027081,Cc1cncc(C(=O)N2CCN(C(=O)C3CCCO3)CC2)n1,train,5,0,1,106682
pos,POS-C027082,Cc1cncc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)n1,train,8,0,1,166613
pos,POS-C027083,Cc1cncc(C(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1,train,5,0,1,517343
pos,POS-C027085,Cc1cncc(C(=O)Nc2cccc(-c3cn4cccc(C)c4n3)c2)n1,train,7,0,1,481662
pos,POS-C027086,Cc1cncc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)n1,train,5,0,1,511953
pos,POS-C027087,Cc1cncc(CCC(=O)Nc2ccc(Nc3ncccn3)cc2)c1,train,5,0,1,250032
pos,POS-C027089,Cc1cncc(CNC(=O)N2CCCC3(CCOCC3)C2)c1,train,8,0,1,194259
pos,POS-C027093,Cc1cnccc1CCNC(=O)Nc1cccc(-c2n[nH]c3c2COCC3)c1,train,5,0,1,542476
pos,POS-C027094,Cc1cnccc1NC(=O)NC(C)(CO)C1CCCCC1,train,8,0,1,153513
pos,POS-C027095,Cc1cnccc1NC(=O)N[C@@H]1c2ccccc2C[C@@H]1O,train,8,0,1,130810
pos,POS-C027096,Cc1cnccc1OCC1CCN(C(=O)C2CC(F)(F)C2)CC1,train,16,0,2,186060
pos,POS-C027097,Cc1cnccc1OCC1CCN(C(=O)C2CCCCO2)CC1,train,8,0,1,477166
pos,POS-C027098,Cc1cnccc1OCC1CCN(C(=O)N2CCOCC2)CC1,train,8,0,1,194543
pos,POS-C027099,Cc1cnccc1OCC1CCN(C(=O)NC2CCCCC2)CC1,train,5,0,1,271888
pos,POS-C027102,Cc1cnccc1OCC1CCN(C2CCCNC2=O)CC1,train,5,0,1,194381
pos,POS-C027104,Cc1cnccc1OCC1CCN(Cc2ccc(C#N)cc2F)CC1,train,5,0,1,286483
pos,POS-C027105,Cc1cnccc1OCC1CCN(S(=O)(=O)C2CC2)CC1,train,8,0,1,110458
pos,POS-C027108,Cc1cnccc1OCC1CCN(c2nc3cnccc3s2)CC1,train,8,0,1,219600
pos,POS-C027109,Cc1cnccc1OCC1CCN(c2ncnc3c2ncn3C)CC1,train,5,0,1,226382
pos,POS-C027110,Cc1cnccc1OCC1CCN(c2ncnc3cnccc23)CC1,train,5,0,1,256982
pos,POS-C027116,Cc1cncnc1N1CCN(C(=O)c2cc3c(nn2)CCCC3)CC1,train,5,0,1,226264
pos,POS-C027117,Cc1cncnc1N1CCN(C(=O)c2ccc3nccn3n2)CC1,train,8,0,1,132302
pos,POS-C027118,Cc1cncnc1N1CCN(c2ccc(C(F)(F)F)cn2)CC1,train,8,0,1,92667
pos,POS-C027119,Cc1cncnc1N1CCN(c2cccc3[nH]c(=O)[nH]c23)CC1,train,8,0,1,518279
pos,POS-C027120,Cc1cnn(-c2c(C(=O)O)c(C)nn2C)c1,train,8,0,1,2738
pos,POS-C027121,Cc1cnn(-c2cc(N3CCC(Cc4ccccc4)CC3)ncn2)c1,train,6,0,1,290111
pos,POS-C027123,Cc1cnn(-c2cc(N3CCN(S(=O)(=O)C4CC4)CC3)ncn2)c1,train,8,0,1,107341
pos,POS-C027124,Cc1cnn(-c2cc(N3CCN(c4cccc(C)c4C)CC3)ncn2)c1,train,5,0,1,293498
pos,POS-C027125,Cc1cnn(-c2cc(N3CCN(c4ccccn4)CC3)ncn2)c1,train,8,0,1,177778
pos,POS-C027127,Cc1cnn(-c2cc(NCc3ccc(Br)cc3)ncn2)c1,train,8,0,1,512620
pos,POS-C027128,Cc1cnn(-c2cc(NCc3ccccc3OC(F)(F)F)ncn2)c1,train,8,0,1,120588
pos,POS-C027129,Cc1cnn(-c2cc(NCc3ccnc(N4CCOCC4)c3)ncn2)c1,train,8,0,1,222530
pos,POS-C027130,Cc1cnn(-c2ccc(C(=O)N3CCC(NC(=O)C4CC4)CC3)cc2)c1,train,5,0,1,293098
pos,POS-C027132,Cc1cnn(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,308907
pos,POS-C027133,Cc1cnn(C(C(=O)O)C(C)C)c1,train,8,0,1,442405
pos,POS-C027134,Cc1cnn(C(C)C(=O)O)c1,train,8,0,1,557728
pos,POS-C027135,Cc1cnn(C)c1-c1nc(C2(c3ccccc3)CCC2)no1,train,8,0,1,171924
pos,POS-C027137,Cc1cnn(C)c1S(=O)(=O)N(C)C(C(=O)O)c1ccccc1Cl,train,5,0,1,65331
pos,POS-C027138,Cc1cnn(C)c1S(=O)(=O)N(C)C(C)c1cccc(-c2ccncc2)c1,train,16,0,1,260162
pos,POS-C027139,Cc1cnn(C)c1S(=O)(=O)N1CCc2ccc(C(=O)O)cc2C1,train,5,0,1,458384
pos,POS-C027144,Cc1cnn(C)c1S(=O)(=O)NCC(Oc1ccc(F)cc1)C(=O)O,train,5,0,1,66133
pos,POS-C027145,Cc1cnn(C)c1S(=O)(=O)NCc1cccc(OCC(=O)O)c1,train,5,0,1,69535
pos,POS-C027146,Cc1cnn(C)c1S(=O)(=O)NCc1ccccc1CC(=O)O,train,5,0,1,69389
pos,POS-C027147,Cc1cnn(C)c1S(=O)(=O)NCc1nc(C(F)(F)F)cs1,train,8,0,1,1396
pos,POS-C027148,Cc1cnn(C)c1S(=O)(=O)Nc1ccc(CCCC(=O)O)cc1,train,5,0,1,103442
pos,POS-C027150,Cc1cnn(C2CC3CCC(C2)N3C(=O)CCc2c(C)noc2C)c1,train,8,0,1,269152
pos,POS-C027151,Cc1cnn(C2CC3CCC(C2)N3C(=O)CSC2CCCC2)c1,train,5,0,1,236253
pos,POS-C027152,Cc1cnn(C2CC3CCC(C2)N3C(=O)Cc2ccc(F)cc2F)c1,train,8,0,1,255062
pos,POS-C027153,Cc1cnn(C2CC3CCC(C2)N3C(=O)Cn2cnc(C)cc2=O)c1,train,8,0,1,229427
pos,POS-C027155,Cc1cnn(C2CC3CCC(C2)N3C(=O)c2cc(C)n(C)n2)c1,train,5,0,1,191047
pos,POS-C027156,Cc1cnn(C2CC3CCC(C2)N3C(=O)c2ccc(Cl)s2)c1,train,8,0,1,133452
pos,POS-C027158,Cc1cnn(C2CC3CCC(C2)N3Cc2c(F)cccc2Cl)c1,train,8,0,1,220007
pos,POS-C027161,Cc1cnn(C2CC3CCC(C2)N3c2cc(=O)n(C)c(=O)[nH]2)c1,train,8,0,1,146663
pos,POS-C027163,Cc1cnn(C2CCCN(c3ncnc4[nH]ccc34)C2)c1,train,8,0,1,101311
pos,POS-C027164,Cc1cnn(C2CCN(C(=O)N3CCOCC3)C2)c1,train,8,0,1,51389
pos,POS-C027165,Cc1cnn(C2CCN(C(=O)NCC3(c4cccc(Br)c4)CC3)C2)c1,train,8,0,1,535054
pos,POS-C027166,Cc1cnn(C2CCN(C(=O)c3ccnc4[nH]c(=O)[nH]c34)CC2)c1,train,8,0,1,136114
pos,POS-C027167,Cc1cnn(C2CCN(C(=O)c3cncc(-c4ccccc4)c3)C2)c1,train,8,0,1,282904
pos,POS-C027168,Cc1cnn(C2CCN(S(=O)(=O)c3cc(F)c(C)cc3F)C2)c1,train,8,0,1,95455
pos,POS-C027170,Cc1cnn(CC(=O)Nc2cnn(C(C)(C)C)c2)c1,train,5,0,1,452625
pos,POS-C027171,Cc1cnn(CC(=O)O)c1,train,8,0,1,430422
pos,POS-C027172,Cc1cnn(CC2CN(C(=O)C(C)(C)Oc3ccc(Cl)cc3)C2)c1,train,8,0,1,223355
pos,POS-C027173,Cc1cnn(CC2CN(C(=O)Cc3ccc(F)cc3F)C2)c1,train,8,0,1,130014
pos,POS-C027174,Cc1cnn(CC2CN(C(=O)Cn3cnc(C)c(C)c3=O)C2)c1,train,8,0,1,146693
pos,POS-C027178,Cc1cnn(CC2CN(C(=O)c3ccc(OC4CCCC4)nc3)C2)c1,train,8,0,1,265420
pos,POS-C027179,Cc1cnn(CC2CN(C(=O)c3cccc4c3OCCO4)C2)c1,train,8,0,1,175729
pos,POS-C027180,Cc1cnn(CC2CN(C(=O)c3ccccc3C(F)(F)F)C2)c1,train,8,0,1,516800
pos,POS-C027181,Cc1cnn(CC2CN(C(=O)c3csc(-c4ccccc4)n3)C2)c1,train,8,0,1,211859
pos,POS-C027182,Cc1cnn(CC2CN(C(c3ccccc3)c3ccccc3)C2)c1,train,8,0,1,315482
pos,POS-C027183,Cc1cnn(CC2CN(Cc3ccc(C(F)(F)F)cc3)C2)c1,train,8,0,1,133962
pos,POS-C027187,Cc1cnn(CC2CN(S(=O)(=O)c3cccc4ccccc34)C2)c1,train,7,0,1,213480
pos,POS-C027188,Cc1cnn(CC2CN(c3ccc4cc(Cl)ccc4n3)C2)c1,train,5,0,1,166356
pos,POS-C027189,Cc1cnn(CC2CN(c3nc(C)nc4sc5c(c34)CCCC5)C2)c1,train,8,0,1,263103
pos,POS-C027190,Cc1cnn(CC2CN(c3nc4c(Cl)cccc4s3)C2)c1,train,8,0,1,89556
pos,POS-C027191,Cc1cnn(CC2CN(c3ncc(Br)cn3)C2)c1,train,5,0,1,26128
pos,POS-C027192,Cc1cnn(CCC(=O)N2CCC(CC(=O)O)CC2)c1,train,5,0,1,76833
pos,POS-C027193,Cc1cnn(CCC(=O)NNC(=S)Nc2ccccc2)c1,train,5,0,1,454646
pos,POS-C027194,Cc1cnn(CCN2CCCN(S(=O)(=O)C3CC3)CC2)c1,train,8,0,1,79418
pos,POS-C027195,Cc1cnn(CCN2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1,train,8,0,1,289180
pos,POS-C027197,Cc1coc(-c2cc(NC(=O)c3ccc(Cl)s3)ccc2C)n1,train,8,0,1,118518
pos,POS-C027198,Cc1coc(-c2ccc(C)c(NC(=O)N3CCCC(c4ccnc(N)n4)C3)c2)n1,train,8,0,1,318835
pos,POS-C027199,Cc1coc(C(=O)NC2CCOC3(C2)CC(C(=O)O)C3)c1,train,5,0,1,104986
pos,POS-C027200,Cc1coc(C)c1C(=O)CC1(O)C(=O)N(C(C)C)c2ccccc21,train,5,0,1,257712
pos,POS-C027202,Cc1coc(C)c1C(=O)Nc1ncc(Cc2ccc(Cl)cc2)s1,train,8,0,1,161161
pos,POS-C027204,Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12,train,5,0,1,198574
pos,POS-C027206,Cc1coc2cc3oc(=O)c(CC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc12,train,5,0,1,383662
pos,POS-C027207,Cc1coc2cc3oc(=O)c(Cc4ccccc4)c(C)c3cc12,train,5,0,1,275899
pos,POS-C027208,Cc1conc1C(=O)N1CCC2CCC(O)C1C2,train,5,0,1,48822
pos,POS-C027210,Cc1cs/c(=N\N=C\c2ccccc2Cl)n1-c1ccccc1,train,8,0,1,158925
pos,POS-C027213,Cc1csc(-c2cc(S(=O)(=O)N3c4ccccc4CC3C)c(C)s2)n1,train,8,0,1,210091
pos,POS-C027214,Cc1csc(-c2cc(S(=O)(=O)NC3CCCC3)cn2CC(=O)N2CCCC2)n1,train,8,0,1,269335
pos,POS-C027215,Cc1csc(-c2cc(S(=O)(=O)NCCC3=CCCCC3)cn2CC(=O)N2CCCCC2)n1,train,8,0,1,360178
pos,POS-C027216,Cc1csc(-c2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)c(C)s2)n1,train,8,0,1,166214
pos,POS-C027219,Cc1csc(-c2ccc(CNC(=O)Cc3cccc(F)c3)cc2)n1,train,8,0,1,243551
pos,POS-C027221,Cc1csc(-c2ccc(CNC(=O)c3cccnc3)cc2)n1,train,8,0,1,162509
pos,POS-C027222,Cc1csc(-c2ccc(N3CCN(C(=O)c4ccc5ccccc5n4)CC3)nc2)n1,train,8,0,1,350281
pos,POS-C027224,Cc1csc(-c2ccc(NC(=O)N3CCC(F)(F)C3)cc2)n1,train,8,0,1,89690
pos,POS-C027226,Cc1csc(-c2cccc(C(=O)NC3CCC(=O)NC3=O)c2)n1,train,5,0,1,516355
pos,POS-C027227,Cc1csc(-c2cccc(C(=O)O)c2)n1,train,8,0,1,20878
pos,POS-C027228,Cc1csc(-c2csc(Nc3cccnc3)n2)c1,train,5,0,1,37250
pos,POS-C027229,Cc1csc(-c2csc(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c2)n1,train,8,0,1,287121
pos,POS-C027230,Cc1csc(-c2csc(S(=O)(=O)N3CCCCCC3)c2)n1,train,6,0,1,454730
pos,POS-C027231,Cc1csc(-c2csc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c2)n1,train,8,0,1,289685
pos,POS-C027232,Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1,train,5,0,1,397415
pos,POS-C027233,Cc1csc(=O)n1CCC(=O)N1CCC(CCN2CCOCC2)CC1,train,8,0,1,237391
pos,POS-C027238,Cc1csc(C(=O)N2CCN(c3ncc(F)cn3)C(=O)C2)c1,train,8,0,1,509479
pos,POS-C027239,Cc1csc(C(=O)NC(C)(Cn2cccn2)C(N)=O)c1,train,5,0,1,46017
pos,POS-C027240,Cc1csc(C(=O)NC(c2cccs2)C2CCOCC2)c1,train,5,0,1,463111
pos,POS-C027242,Cc1csc(C(=O)NCC(c2ccco2)N2CCSCC2)c1,train,5,0,1,142424
pos,POS-C027243,Cc1csc(C(=O)NCC(c2ccco2)n2nc(C)cc2C)c1,train,8,0,1,524145
pos,POS-C027244,Cc1csc(C(=O)NCC(c2ccsc2)n2cccn2)c1,train,8,0,1,91147
pos,POS-C027245,Cc1csc(C(=O)NCC2(N3CCSCC3)CCOCC2)c1,train,8,0,1,152426
pos,POS-C027246,Cc1csc(C(=O)NCC2(O)CCC(F)(F)CC2)c1,train,5,0,1,508087
pos,POS-C027247,Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,train,13,0,1,514992
pos,POS-C027248,Cc1csc(C(=O)NCC2CCN(C(=O)c3ccoc3)CC2)c1,train,5,0,1,180287
pos,POS-C027249,Cc1csc(C(=O)NCC2CCN(Cc3ccsc3)CC2)c1,train,8,0,1,187347
pos,POS-C027250,Cc1csc(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)c1,train,8,0,1,52091
pos,POS-C027251,Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,train,5,0,1,522735
pos,POS-C027252,Cc1csc(C(=O)NCCn2nc(-c3cccs3)cc2C)c1,train,8,0,1,131579
pos,POS-C027253,Cc1csc(C(=O)NCCn2nc(C)c(-c3ccco3)c2C)c1,train,8,0,1,524096
pos,POS-C027254,Cc1csc(C(=O)NCc2cc(-c3cccs3)nn2C)c1,train,8,0,1,91155
pos,POS-C027255,Cc1csc(C(=O)NCc2ccc(-c3c(C)noc3C)o2)c1,train,5,0,1,127355
pos,POS-C027256,Cc1csc(C(=O)NCc2cccnc2-c2cccs2)c1,train,8,0,1,121415
pos,POS-C027257,Cc1csc(C(=O)NCc2nn(C3CCCC3)c3c2COCC3)c1,train,7,0,1,227915
pos,POS-C027258,Cc1csc(C(=O)O)c1S(=O)(=O)NCc1nncn1C,train,8,0,1,2823
pos,POS-C027259,Cc1csc(C(C)(C)NC(=O)c2cc(C)n(C(C)(C)C)n2)n1,train,8,0,1,153005
pos,POS-C027260,Cc1csc(C(C)NC(=O)Cc2c(C)nn(C)c2C)n1,train,8,0,1,76046
pos,POS-C027261,Cc1csc(C(C)NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)n1,train,8,0,1,525194
pos,POS-C027262,Cc1csc(C(C)NC(=O)c2occc2C(C)C)n1,train,8,0,1,510543
pos,POS-C027263,Cc1csc(C(C)NS(=O)(=O)N2CCCC(C(=O)O)C2)n1,train,8,0,1,32172
pos,POS-C027264,Cc1csc(C(F)(F)C(=O)O)n1,train,5,0,1,429564
pos,POS-C027265,Cc1csc(C2(NS(=O)(=O)c3c(F)cccc3F)CCCC2)n1,train,8,0,1,92438
pos,POS-C027266,Cc1csc(C2CCCN2C(=O)c2ccc3cc[nH]c3n2)n1,train,8,0,1,128567
pos,POS-C027267,Cc1csc(CCC(=O)O)n1,train,8,0,1,434566
pos,POS-C027269,Cc1csc(CCNC(=O)CC2(Cn3cnnn3)CCCCC2)n1,train,8,0,1,153110
pos,POS-C027271,Cc1csc(CN2CCN(C(=O)COc3ccccc3F)CC2)n1,train,8,0,1,179332
pos,POS-C027273,Cc1csc(CN2CCN(C(=O)c3cccc(Cl)c3)CC2)n1,train,8,0,1,133444
pos,POS-C027274,Cc1csc(CNC(=O)C2CC(C(=O)O)=NN2c2ccccc2)n1,train,5,0,1,128409
pos,POS-C027275,Cc1csc(N2CCC(C(=O)O)CC2)n1,train,8,0,1,4410
pos,POS-C027277,Cc1csc(N2CCN(C(=O)Nc3cnn(C(C)(C)C)c3)CC2)n1,train,5,0,1,153084
pos,POS-C027278,Cc1csc(N2CCN(C(=O)c3ccc(C(=O)NC4CC4)cc3)CC2C)n1,train,8,0,1,293199
pos,POS-C027280,Cc1csc(NC(=O)C2CCCN(c3cc4c(nn3)CCC4)C2)n1,train,6,0,1,184936
pos,POS-C027281,Cc1csc(NC(=O)C2CCN(C(=O)N(C)Cc3ccccc3)CC2)n1,train,5,0,1,265513
pos,POS-C027282,Cc1csc(NC(=O)CN(C)c2nc3ccccc3s2)n1,train,5,0,1,62134
pos,POS-C027284,Cc1csc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)n1,train,8,0,1,22344
pos,POS-C027285,Cc1csc(NC(=O)CSc2ccc(-c3ccccc3)nn2)n1,train,5,0,1,121730
pos,POS-C027286,Cc1csc(NC(=O)CSc2nc(-c3ccccc3)cs2)n1,train,8,0,1,86157
pos,POS-C027287,Cc1csc(NC(=O)CSc2nnc(-c3ccco3)o2)n1,train,8,0,1,505178
pos,POS-C027291,Cc1csc(NCC(=O)O)n1,train,5,0,1,430651
pos,POS-C027295,Cc1csc(SCC(=O)Nc2nc(C(C)(C)C)cs2)n1,train,5,0,1,47291
pos,POS-C027296,Cc1csc(SCC(=O)Nc2nc3ccccc3s2)n1,train,5,0,1,451133
pos,POS-C027297,Cc1csc2c(=O)n(Cc3csnn3)cnc12,train,5,0,1,8562
pos,POS-C027298,Cc1csc2c(C(=O)O)ncnc12,train,8,0,1,558796
pos,POS-C027299,Cc1csc2c(N3CC(N4CC5CCCC5C4)C3)ncnc12,train,8,0,1,188886
pos,POS-C027300,Cc1csc2c(N3CC(N4CCNC(=O)C4)C3)ncnc12,train,8,0,1,454651
pos,POS-C027301,Cc1csc2c(N3CCC(C(F)(F)F)CC3)ncnc12,train,15,0,2,41537
pos,POS-C027302,Cc1csc2c(N3CCN(C(=O)C4CC4)CC3)ncnc12,train,8,0,1,101235
pos,POS-C027304,Cc1csc2c(N3CCOC(C(=O)NC4CC4)C3)ncnc12,train,7,0,1,100443
pos,POS-C027306,Cc1csc2ncc(C(=O)N3CCCc4ccccc43)c(=O)n12,train,5,0,1,162154
pos,POS-C027307,Cc1csc2ncc(C(=O)NC(C)c3ccccc3)c(=O)n12,train,5,0,1,124109
pos,POS-C027312,Cc1cscc1NC(=O)N1CCCC(c2ccn(C)n2)C1,train,8,0,1,106959
pos,POS-C027313,Cc1n[nH]c(=O)c(C(=O)N(C)Cc2ccc(C(=O)O)cc2)c1C,train,5,0,1,131231
pos,POS-C027314,Cc1n[nH]c(=O)c(C(=O)NCC2CCCC2O)c1C,train,5,0,1,50247
pos,POS-C027317,Cc1n[nH]c(=O)n1-c1cc(OC(C)C)c(Cl)cc1Cl,train,10,0,1,24916
pos,POS-C027319,Cc1n[nH]c(C)c1C(=O)O,train,8,0,1,430394
pos,POS-C027320,Cc1n[nH]c(C)c1C(C)C(=O)O,train,8,0,1,558373
pos,POS-C027321,Cc1n[nH]c(C)c1C(C)CC(=O)N1CC(C)C1c1ccccc1,train,8,0,1,266663
pos,POS-C027322,Cc1n[nH]c(C)c1C(C)CC(=O)N1CCN(c2ccccc2)CC1,train,8,0,1,268819
pos,POS-C027324,Cc1n[nH]c(C)c1C(C)CC(=O)O,train,8,0,1,442481
pos,POS-C027325,Cc1n[nH]c(C)c1C1CCCN1C(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,295344
pos,POS-C027326,Cc1n[nH]c(C)c1C1CCCN1C(=O)c1ccc(C#N)cn1,train,8,0,1,131632
pos,POS-C027327,Cc1n[nH]c(C)c1C1CCCN1C(=O)c1ccccc1Cl,train,5,0,1,133225
pos,POS-C027328,Cc1n[nH]c(C)c1C1CCCN1c1ncnc2c1ncn2C(CO)CO,train,8,0,1,526271
pos,POS-C027329,Cc1n[nH]c(C)c1C1COCCN1C(=O)C1CCCC1,train,8,0,1,112275
pos,POS-C027330,Cc1n[nH]c(C)c1CC(=O)N1CCC(C(=O)NCC(C)C)CC1,train,8,0,1,197200
pos,POS-C027333,Cc1n[nH]c(C)c1CC(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1,train,8,0,1,261599
pos,POS-C027335,Cc1n[nH]c(C)c1CC(=O)N1CCOC(c2ccccc2)C1,train,8,0,1,183090
pos,POS-C027336,Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2C(C(=O)O)C1,train,5,0,1,175510
pos,POS-C027338,Cc1n[nH]c(C)c1CC(=O)NC(Cc1ccccc1)C(=O)O,train,5,0,1,138354
pos,POS-C027339,Cc1n[nH]c(C)c1CC(=O)NC1CC(C)(C)Oc2ccccc21,train,8,0,1,227390
pos,POS-C027340,Cc1n[nH]c(C)c1CC(=O)NC1CC(c2cccc(Cl)c2)C1,train,8,0,1,468956
pos,POS-C027341,Cc1n[nH]c(C)c1CC(=O)NC1CCCc2cnn(C(C)C)c21,train,8,0,1,194915
pos,POS-C027342,Cc1n[nH]c(C)c1CC(=O)O,train,8,0,1,557820
pos,POS-C027343,Cc1n[nH]c(C)c1CC(C)C(=O)NC1CCCC12CCOCC2,train,6,0,1,237243
pos,POS-C027344,Cc1n[nH]c(C)c1CC(C)C(=O)O,train,8,0,1,442397
pos,POS-C027346,Cc1n[nH]c(C)c1CCC(=O)N1CCC(CO)(Cc2ccc(F)cc2)C1,train,8,0,1,296275
pos,POS-C027348,Cc1n[nH]c(C)c1CCC(=O)N1CCC(Oc2cccnn2)C1,train,16,0,2,146540
pos,POS-C027349,Cc1n[nH]c(C)c1CCC(=O)NC(Cc1ccccc1)c1nc2ccccc2n1C,train,5,0,1,368225
pos,POS-C027350,Cc1n[nH]c(C)c1CCC(=O)O,train,8,0,1,558402
pos,POS-C027351,Cc1n[nH]c(C)c1CCCCOc1ccc(Br)cc1,train,8,0,1,101758
pos,POS-C027352,Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F,train,8,0,1,95711
pos,POS-C027353,Cc1n[nH]c(C)c1CNC(=O)C(Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C,train,8,0,1,359794
pos,POS-C027355,Cc1n[nH]c(C)c1CNC(=O)COc1cccc2c1ccn2C(C)C,train,5,0,1,265381
pos,POS-C027358,Cc1n[nH]c(C)c1NC(=O)C1COc2ccccc2C1,train,8,0,1,96255
pos,POS-C027359,Cc1n[nH]c(C)c1NC(=O)CC(c1ccsc1)n1cccc1,train,8,0,1,518206
pos,POS-C027360,Cc1n[nH]c(C)c1NC(=O)CCc1nc(=O)c2ccccc2[nH]1,train,8,0,1,131917
pos,POS-C027361,Cc1n[nH]c(C)c1NC(=O)CN1CCCC1c1cccc(Br)c1,train,5,0,1,525210
pos,POS-C027362,Cc1n[nH]c(C)c1NC(=O)c1ccc2c(c1)CCC2,train,8,0,1,458260
pos,POS-C027363,Cc1n[nH]c(C)c1NS(=O)(=O)c1ccc2c(c1)CC(C)(C)O2,train,8,0,1,459214
pos,POS-C027364,Cc1n[nH]c(C)c1S(=O)(=O)N(C)c1ccccc1,train,8,0,1,27676
pos,POS-C027365,Cc1n[nH]c(C)c1S(=O)(=O)N1CCCNCC1,train,10,0,1,5881
pos,POS-C027367,Cc1n[nH]c(C)c1S(=O)(=O)NCC1CCCC1,train,8,0,1,18699
pos,POS-C027368,Cc1n[nH]c(C)c1S(=O)(=O)NCCc1nc(C(=O)O)cs1,train,5,0,1,16063
pos,POS-C027370,Cc1n[nH]c(SCC(=O)Nc2c(Cl)cccc2Cl)nc1=O,train,5,0,1,21545
pos,POS-C027372,Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,train,10,0,2,515999
pos,POS-C027374,Cc1n[nH]c(SCc2ccc(Cl)cc2Cl)nc1=O,train,5,0,1,20455
pos,POS-C027375,Cc1n[nH]c(SCc2cccc(C(F)(F)F)c2)nc1=O,train,8,0,1,21798
pos,POS-C027376,Cc1nc(-c2c(C(F)(F)F)oc3cc(O)cc(C)c3c2=O)cs1,train,5,0,1,81140
pos,POS-C027377,Cc1nc(-c2c(C)c(C)nn(C)c2=O)sc1C(=O)NCC(O)C1CCCCC1,train,8,0,1,299337
pos,POS-C027378,Cc1nc(-c2c[nH]c(C(=O)NC(C)(C)C(C)(C)O)c2)cs1,train,13,0,1,108376
pos,POS-C027379,Cc1nc(-c2c[nH]c(C(=O)O)c2)cs1,train,8,0,1,445626
pos,POS-C027380,Cc1nc(-c2c[nH]cc2C(=O)O)cs1,train,8,0,1,445597
pos,POS-C027382,Cc1nc(-c2cc(C(=O)O)co2)cs1,train,8,0,1,444977
pos,POS-C027383,Cc1nc(-c2cc(C(=O)O)n(C)c2)cs1,train,8,0,1,515
pos,POS-C027384,Cc1nc(-c2cc(C(=O)O)oc2C)cs1,train,8,0,1,9957
pos,POS-C027386,Cc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)NCCc4cccs4)CC3)c(C)s2)no1,train,8,0,1,293424
pos,POS-C027387,Cc1nc(-c2cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c(C)s2)cs1,train,8,0,1,487923
pos,POS-C027390,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3Cl)c(C)s2)no1,train,8,0,1,522993
pos,POS-C027392,Cc1nc(-c2cc3c(s2)CCN(C(=O)C2CCc4cnn(C)c4C2)C3)cs1,train,8,0,1,287976
pos,POS-C027394,Cc1nc(-c2cc3ccccc3nc2N2CCN(C(=O)C3CC3)CC2)no1,train,8,0,1,285381
pos,POS-C027395,Cc1nc(-c2ccc(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)c(C)c2)no1,train,6,0,1,410430
pos,POS-C027396,Cc1nc(-c2ccc(-c3noc(C(C)NC(=O)c4ccco4)n3)cc2)cs1,train,5,0,1,532812
pos,POS-C027397,Cc1nc(-c2ccc(-c3noc(CN4C(=O)COc5ccc(Cl)cc54)n3)cc2)cs1,train,4,0,1,302770
pos,POS-C027398,Cc1nc(-c2ccc(C(=O)N3[C@@H]4CC[C@H]3CC(c3ccccc3)C4)cc2)n[nH]1,train,7,0,1,353645
pos,POS-C027400,Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1,train,8,0,1,521725
pos,POS-C027401,Cc1nc(-c2ccc(C(=O)O)cc2)cs1,train,8,0,1,20982
pos,POS-C027403,Cc1nc(-c2ccc(Cl)cc2)sc1CCNS(=O)(=O)c1ccccc1,train,4,0,1,205685
pos,POS-C027405,Cc1nc(-c2ccc(F)cc2)sc1C(C)NC(=O)C1CCCN1,train,5,0,1,179442
pos,POS-C027406,Cc1nc(-c2ccc(NC(=O)C(C)Oc3ccccc3)cc2)cs1,train,8,0,1,246188
pos,POS-C027409,Cc1nc(-c2ccc(NC(=O)c3ccc(C)c(C)c3)cc2)cs1,train,5,0,1,478559
pos,POS-C027410,Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O,train,8,0,1,473548
pos,POS-C027411,Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,train,16,0,1,127213
pos,POS-C027413,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)s2)cs1,train,8,0,1,454722
pos,POS-C027414,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(CO)C3)cc2)co1,train,5,0,1,99581
pos,POS-C027415,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(COc4ccc(F)cn4)C3)cc2)co1,train,8,0,1,538327
pos,POS-C027416,Cc1nc(-c2ccc(S(=O)(=O)N3CCC(c4ccc5cccnc5n4)CC3)cc2)co1,train,5,0,1,351306
pos,POS-C027417,Cc1nc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cs1,train,5,0,1,66635
pos,POS-C027421,Cc1nc(-c2cccc(NC(=O)C3CCCCC3)c2)cs1,train,8,0,1,469168
pos,POS-C027422,Cc1nc(-c2cccc(NC(=O)Cc3ccc(Cl)cc3)c2)cs1,train,5,0,1,201465
pos,POS-C027423,Cc1nc(-c2cccc(NC(=O)NC(C)CN3CCCC3=O)c2)n[nH]1,train,8,0,1,189048
pos,POS-C027425,Cc1nc(-c2cccc(NC(=O)c3cc(-c4ccco4)[nH]n3)c2)oc1C,train,8,0,1,242116
pos,POS-C027426,Cc1nc(-c2cccc(NC(=O)c3cc(C)c(F)cn3)c2)cs1,train,5,0,1,522013
pos,POS-C027427,Cc1nc(-c2cccc(NC(=O)c3ccc(-c4ncon4)cc3)c2)no1,train,5,0,1,199387
pos,POS-C027429,Cc1nc(-c2cccc(NC(=O)c3ccc(=O)[nH]n3)c2)n[nH]1,train,8,0,1,58313
pos,POS-C027431,Cc1nc(-c2cccc(NC(=O)c3cccc4cccnc34)c2)oc1C,train,8,0,1,485657
pos,POS-C027432,Cc1nc(-c2cccc(NC(=O)c3cn(C4CCNCC4)nn3)c2)oc1C,train,5,0,1,534954
pos,POS-C027433,Cc1nc(-c2cccc(NC(=O)c3cnn(C)c3)c2)n[nH]1,train,5,0,1,453998
pos,POS-C027434,Cc1nc(-c2cccc(NC(=O)c3sc(C)nc3C)c2)n[nH]1,train,8,0,1,513096
pos,POS-C027435,Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C,train,8,0,1,529581
pos,POS-C027436,Cc1nc(-c2ccccc2)c(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)s1,train,8,0,1,161715
pos,POS-C027437,Cc1nc(-c2ccccc2)c(C(=O)NCCn2cccc2)s1,train,8,0,1,168555
pos,POS-C027438,Cc1nc(-c2ccccc2)c(C(=O)O)s1,train,8,0,1,20899
pos,POS-C027439,Cc1nc(-c2ccccc2)cc2nn(CC(=O)N3CCCc4ccccc43)c(=O)n12,train,5,0,1,350125
pos,POS-C027440,Cc1nc(-c2ccccc2)nc2c1CCC(=O)N2Cc1cccs1,train,5,0,1,243856
pos,POS-C027442,Cc1nc(-c2ccccc2)oc1C(=O)N1CCCCC1C(=O)N1CCOCC1,train,5,0,1,320079
pos,POS-C027444,Cc1nc(-c2ccccc2)oc1CN1CCN(CC2CCCO2)CC1,train,8,0,1,297808
pos,POS-C027445,Cc1nc(-c2ccccc2)sc1C(=O)N1CCN(c2ccc(-c3ccncc3)nn2)CC1,train,8,0,1,364146
pos,POS-C027446,Cc1nc(-c2ccccc2)sc1C(=O)NCCn1nc(-c2ccco2)ccc1=O,train,8,0,1,485893
pos,POS-C027448,Cc1nc(-c2ccccc2)sc1C(=O)Nc1c(C)nc2ccc(Cl)cn2c1=O,train,5,0,1,274454
pos,POS-C027449,Cc1nc(-c2ccccc2)sc1C(=O)O,train,8,0,1,20990
pos,POS-C027450,Cc1nc(-c2ccccc2)sc1C(=O)OCC(=O)c1cccs1,train,6,0,1,465690
pos,POS-C027451,Cc1nc(-c2ccccc2)sc1CNC(=O)Cc1cccs1,train,8,0,1,165002
pos,POS-C027453,Cc1nc(-c2ccccc2Cl)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,328917
pos,POS-C027456,Cc1nc(-c2ccccc2NC(=O)CC2CSc3nc(C)c(C)c(=O)n32)cs1,train,5,0,1,283280
pos,POS-C027457,Cc1nc(-c2ccccc2NC(=O)N2CCCCCC2)no1,train,8,0,1,519338
pos,POS-C027460,Cc1nc(-c2ccccc2NC(=O)c2cccc(C#N)c2)cs1,train,5,0,1,199335
pos,POS-C027461,Cc1nc(-c2ccccn2)sc1C(=O)O,train,7,0,1,8306
pos,POS-C027463,Cc1nc(-c2cccnc2)nc2c1CCC(=O)N2CCN1CCCC1,train,8,0,1,262918
pos,POS-C027464,Cc1nc(-c2cccnc2)nc2c1CCC(=O)N2Cc1ccncc1,train,11,0,2,243892
pos,POS-C027465,Cc1nc(-c2cccnc2)sc1C(=O)O,train,8,0,1,8298
pos,POS-C027466,Cc1nc(-c2ccco2)[nH]c(=O)c1C(=O)N1CC[C@H]2C[C@@]2(O)C1,train,5,0,1,131236
pos,POS-C027467,Cc1nc(-c2ccco2)ccc1C(=O)N1CCC(S(C)(=O)=O)C1,train,5,0,1,135127
pos,POS-C027468,Cc1nc(-c2ccco2)ccc1C(=O)O,train,8,0,1,21120
pos,POS-C027470,Cc1nc(-c2cccs2)c(CCC(=O)N(C)c2ccccc2)s1,train,16,0,1,211194
pos,POS-C027471,Cc1nc(-c2cccs2)c(CCC(=O)N2CCOCC2)s1,train,8,0,1,99181
pos,POS-C027473,Cc1nc(-c2cccs2)c(CCC(=O)Nc2ccccn2)s1,train,8,0,1,124576
pos,POS-C027474,Cc1nc(-c2cccs2)ccc1C(=O)NC1CCC(=O)NC1=O,train,8,0,1,516339
pos,POS-C027475,Cc1nc(-c2cccs2)sc1CNC(=O)Cc1ccccc1F,train,8,0,1,161979
pos,POS-C027476,Cc1nc(-c2ccn(C)n2)sc1CC(=O)N1CCC(N2CCOCC2)CC1,train,8,0,1,270652
pos,POS-C027477,Cc1nc(-c2ccnc(NC(=O)CC3CSC3)c2)n[nH]1,train,8,0,1,43919
pos,POS-C027478,Cc1nc(-c2cn(CCO)c(-c3ccc(Br)cc3F)n2)n(C(C)C)n1,train,5,0,1,173729
pos,POS-C027479,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(=O)O)c4)cc2OCC3)n(C(C)C)n1,train,8,0,1,368430
pos,POS-C027480,Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1,train,4,0,1,494130
pos,POS-C027481,Cc1nc(-c2cn3c(n2)-c2ccc(Br)cc2OCC3)n(C(C)C)n1,train,16,0,2,169873
pos,POS-C027483,Cc1nc(-c2cnc(NC(C)C)n(C)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1,train,6,0,1,355320
pos,POS-C027484,Cc1nc(-c2cnccn2)nc2c1CCC(=O)N2Cc1ccccc1F,train,8,0,1,532776
pos,POS-C027486,Cc1nc(-c2cnn(C)c2)sc1C(=O)N1CCNCC1c1cccnc1,train,8,0,1,219769
pos,POS-C027490,Cc1nc(-c2ncccn2)[nH]c(=O)c1CC(=O)N1CCC(C)C1,train,8,0,1,139974
pos,POS-C027491,Cc1nc(-c2ncccn2)sc1C(=O)NCC1CCCN(C(C)C)C1,train,8,0,1,234101
pos,POS-C027494,Cc1nc(-c2nnn(-c3ccc(Cl)cc3)c2C)sc1C(=O)NC1CCCCC1,train,8,0,1,286184
pos,POS-C027495,Cc1nc(-c2nnn(C)c2CO)ccc1O[C@H]1CCC[C@H](C(=O)OC(C)C)C1,train,16,0,2,299452
pos,POS-C027496,Cc1nc(-c2noc(-c3ccc(F)cc3)n2)cn1CC(=O)Nc1ccc2c(c1)CCC2,train,5,0,1,349082
pos,POS-C027497,Cc1nc(-c2noc(C3CC(=O)N(c4ccc5c(c4)CCC5)C3)n2)co1,train,8,0,1,247229
pos,POS-C027498,Cc1nc(-c2noc(C3CCC(NC(=O)C4CCCC4)CC3)n2)co1,train,8,0,1,231710
pos,POS-C027499,Cc1nc(-n2c(C)ccc2C)nc(NC2CCC(O)CC2)c1Br,train,8,0,1,526051
pos,POS-C027500,Cc1nc(-n2cccc2)sc1C(=O)N1CC(Nc2ncccn2)C1,train,8,0,1,517016
pos,POS-C027502,Cc1nc(-n2cccc2)sc1C(=O)N1CCC(c2noc(C(F)(F)F)n2)C1,train,5,0,1,120606
pos,POS-C027503,Cc1nc(-n2cccc2)sc1C(=O)N1CCN(CCn2ccnc2-c2ccccc2)CC1,train,8,0,1,367653
pos,POS-C027504,Cc1nc(-n2cccc2)sc1C(=O)NC1CCn2nccc2C1,train,8,0,1,132206
pos,POS-C027505,Cc1nc(-n2cccc2)sc1C(=O)NCCc1ccsc1,train,8,0,1,91131
pos,POS-C027506,Cc1nc(-n2cccc2)sc1C(=O)NCCn1cccn1,train,8,0,1,64643
pos,POS-C027507,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CC(C)C)C(=O)O,train,5,0,1,459278
pos,POS-C027510,Cc1nc(-n2cnc3cc(C)c(C)cc32)c2c3c(sc2n1)CCCC3,train,6,0,1,283507
pos,POS-C027512,Cc1nc(-n2nc(C3CC3)cc2NC(=O)NC(C)(C)C)[nH]c(=O)c1C,train,8,0,1,193630
pos,POS-C027513,Cc1nc(=O)[nH]c(C)c1CC(=O)O,train,8,0,1,501530
pos,POS-C027514,Cc1nc(=O)c(-c2ccccc2)c(C)n1-c1cccc(C(=O)O)c1,train,8,0,1,241701
pos,POS-C027515,Cc1nc(=O)c(-c2ccccc2)c(C)n1CCCCCC(=O)O,train,10,0,1,224393
pos,POS-C027516,Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)ccc2[nH]1,train,13,0,1,314077
pos,POS-C027518,Cc1nc(C#Cc2cccnc2)cs1,train,6,0,1,20245
pos,POS-C027521,Cc1nc(C#N)c(N2CCC(c3nc(-c4ccc(Cl)cc4F)no3)CC2)o1,train,5,0,1,201311
pos,POS-C027522,Cc1nc(C#N)c(NCC(c2cccs2)N2CCOCC2)o1,train,8,0,1,100495
pos,POS-C027524,Cc1nc(C(=O)N(C)C)nc(N2CC[C@@H](Nc3ncc(C#N)cc3F)C2)c1C,train,7,0,1,258602
pos,POS-C027527,Cc1nc(C(=O)N2CC3(CCN(C(=O)c4ccn(C)c(=O)c4)C3)C2)c(C)o1,train,8,0,1,260386
pos,POS-C027528,Cc1nc(C(=O)N2CC3CN(Cc4ccccc4)CC3C2)cc(C(F)(F)F)n1,train,8,0,1,284254
pos,POS-C027529,Cc1nc(C(=O)N2CC3CN(c4ncnc(C)c4C)CC3C2)cs1,train,6,0,1,184984
pos,POS-C027530,Cc1nc(C(=O)N2CC3OCCN(C)C3C2)ccc1C#N,train,8,0,1,100054
pos,POS-C027531,Cc1nc(C(=O)N2CC=CCC23CCOCC3)nc(N2CC[C@@H](N)C2)c1C,train,8,0,1,485009
pos,POS-C027532,Cc1nc(C(=O)N2CCC(CC(=O)O)CC2)co1,train,5,0,1,29490
pos,POS-C027534,Cc1nc(C(=O)N2CCCC(Oc3cnccn3)C2)cs1,train,5,0,1,67111
pos,POS-C027535,Cc1nc(C(=O)N2CCC[C@H]2Cc2nnc(-c3ccccc3)o2)c(-c2ccccc2F)s1,train,8,0,1,362925
pos,POS-C027538,Cc1nc(C(=O)N2CCN(Cc3cccnc3)CC2)ccc1F,train,8,0,1,174900
pos,POS-C027539,Cc1nc(C(=O)N2CCN(c3ccccn3)CC2)ccc1F,train,8,0,1,517280
pos,POS-C027540,Cc1nc(C(=O)N2CCS(=O)(=O)C3(CCCCC3)C2)c2ccccn12,train,8,0,1,228570
pos,POS-C027541,Cc1nc(C(=O)N2CC[C@@H](NC(=O)C3CCCSC3)C2)cc(=O)[nH]1,train,8,0,1,149504
pos,POS-C027542,Cc1nc(C(=O)N2CCn3nc(C4CC4)cc3C2)nc(N2CC[C@@H](N)C2)c1C,train,8,0,1,298327
pos,POS-C027545,Cc1nc(C(=O)NC(C)(C)c2nc(C)c(C)s2)c(=O)[nH]c1C,train,8,0,1,106315
pos,POS-C027546,Cc1nc(C(=O)NC(CO)Cc2ccccc2)nn1-c1n[nH]c(C(F)(F)F)n1,train,5,0,1,126304
pos,POS-C027548,Cc1nc(C(=O)NC2CC(c3ccccc3)C2)co1,train,5,0,1,93306
pos,POS-C027549,Cc1nc(C(=O)NC2CC3(CCN(C)CC3)Oc3ccccc32)c(-c2ccccc2)o1,train,8,0,1,378080
pos,POS-C027550,Cc1nc(C(=O)NC2CCCCC2)nn1-c1cccc(Cl)c1,train,5,0,1,136977
pos,POS-C027551,Cc1nc(C(=O)NC2CCN(c3nccs3)CC2)nn1-c1ccccc1C(C)C,train,8,0,1,322367
pos,POS-C027554,Cc1nc(C(=O)NCC2(N3CCCCC3)CCCCC2)no1,train,8,0,1,465150
pos,POS-C027555,Cc1nc(C(=O)NCCn2cccc2)c(-c2ccc(F)cc2)s1,train,8,0,1,164246
pos,POS-C027556,Cc1nc(C(=O)NCCn2ccnc2C)cc(C(F)(F)F)n1,train,8,0,1,41591
pos,POS-C027557,Cc1nc(C(=O)NCc2c(C)noc2C)ccc1C(=O)O,train,5,0,1,64254
pos,POS-C027558,Cc1nc(C(=O)Nc2cc(F)cc(F)c2)nn1-c1cccc(Cl)c1,train,8,0,1,116288
pos,POS-C027559,Cc1nc(C(=O)Nc2cc3n(n2)CCCC3)ccc1C#N,train,8,0,1,91242
pos,POS-C027560,Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,train,15,0,2,522722
pos,POS-C027561,Cc1nc(C(=O)Nc2cccc(-c3ccn[nH]3)c2)cc(C(F)(F)F)n1,train,8,0,1,460804
pos,POS-C027562,Cc1nc(C(=O)Nc2cccc3ncccc23)cc(C(F)(F)F)n1,train,8,0,1,116514
pos,POS-C027563,Cc1nc(C(=O)Nc2cccnc2)nn1-c1cccc(Cl)c1,train,5,0,1,83444
pos,POS-C027564,Cc1nc(C(=O)Nc2ncc(C)s2)cc(C(F)(F)F)n1,train,5,0,1,20709
pos,POS-C027566,Cc1nc(C(=O)O)c(-c2ccccc2)o1,train,8,0,1,21239
pos,POS-C027570,Cc1nc(C(=O)O)c2n1CCCC2,train,7,0,1,441113
pos,POS-C027571,Cc1nc(C(=O)O)nn1-c1ccc(Cl)cc1,train,7,0,1,7640
pos,POS-C027572,Cc1nc(C(=O)O)nn1-c1ccc(F)cc1,train,6,0,1,7879
pos,POS-C027573,Cc1nc(C(=O)O)nn1-c1ccccc1,train,7,0,1,9525
pos,POS-C027574,Cc1nc(C(=O)O)nn1-c1ccccc1Cl,train,7,0,1,7647
pos,POS-C027575,Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)NC(C)c1ncn[nH]1,train,8,0,1,76141
pos,POS-C027576,Cc1nc(C(C)(C)C)oc1CC(=O)O,train,5,0,1,447203
pos,POS-C027577,Cc1nc(C(C)(C)C)sc1C(=O)N(C)Cc1cnc(C(C)C)nc1,train,8,0,1,531687
pos,POS-C027578,Cc1nc(C(C)(C)C)sc1C(=O)O,train,8,0,1,442097
pos,POS-C027579,Cc1nc(C(C)(C)NC(=O)NCC2CCCC2)no1,train,7,0,1,53000
pos,POS-C027580,Cc1nc(C(C)(C)NC(=O)Nc2cnn(C(C)(C)C)c2)no1,train,5,0,1,455487
pos,POS-C027582,Cc1nc(C(C)(C)NC(=O)c2cc(C3CCCCC3)[nH]n2)no1,train,8,0,1,151518
pos,POS-C027583,Cc1nc(C(C)(C)NC(=O)c2scnc2C)no1,train,8,0,1,16008
pos,POS-C027584,Cc1nc(C(C)(C)NS(=O)(=O)c2ccc(C(C)(C)C)cc2)no1,train,8,0,1,150864
pos,POS-C027585,Cc1nc(C(C)C)[nH]c(=O)c1C(=O)NC1C2CCCC1CC(N)C2,train,5,0,1,532092
pos,POS-C027589,Cc1nc(C(C)C)oc1C(=O)N1CCC(C(N)=O)C1,train,8,0,1,50149
pos,POS-C027590,Cc1nc(C(C)C)oc1C(=O)NC1CCOC1C1CC1,train,5,0,1,110253
pos,POS-C027591,Cc1nc(C(C)C)oc1C(=O)O,train,8,0,1,435550
pos,POS-C027592,Cc1nc(C(F)(F)F)ccc1C(=O)N1CCC(O)C12CCCC2,train,8,0,1,137250
pos,POS-C027594,Cc1nc(C(F)F)cc(N2CCN(c3cccc(C)c3C)CC2)n1,train,5,0,1,223603
pos,POS-C027595,Cc1nc(C(F)F)cc(N2CCN(c3ncccc3C#N)CC2)n1,train,8,0,1,126072
pos,POS-C027598,Cc1nc(C)c(-c2cc(C(=O)NCCCc3ccccc3)n[nH]2)s1,train,8,0,1,219584
pos,POS-C027600,Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,train,8,0,1,542825
pos,POS-C027601,Cc1nc(C)c(-c2ccc(N3CCN(Cc4c(C)noc4C)CC3)nn2)s1,train,5,0,1,266087
pos,POS-C027602,Cc1nc(C)c(-c2ccc(SCc3ccccc3C)nn2)s1,train,8,0,1,168676
pos,POS-C027603,Cc1nc(C)c(Br)c(N(C)CC(O)c2cccnc2)n1,train,8,0,1,67864
pos,POS-C027604,Cc1nc(C)c(Br)c(NCCc2ccn[nH]2)n1,train,8,0,1,504510
pos,POS-C027606,Cc1nc(C)c(C(=O)N(CCO)C2CCC2)s1,train,8,0,1,31284
pos,POS-C027608,Cc1nc(C)c(C(=O)N2CC3(CC(c4ccccc4)C3)C2)s1,train,8,0,1,218237
pos,POS-C027611,Cc1nc(C)c(C(=O)N2CCC(S(=O)(=O)CC(C)C)CC2)s1,train,8,0,1,113603
pos,POS-C027612,Cc1nc(C)c(C(=O)N2CCC(S(=O)(=O)c3ccc(Cl)cc3)C2)s1,train,5,0,1,129568
pos,POS-C027613,Cc1nc(C)c(C(=O)N2CCCC(COc3ncc(Br)cn3)C2)s1,train,8,0,1,518581
pos,POS-C027614,Cc1nc(C)c(C(=O)N2CCCC(Oc3cccnn3)C2)s1,train,5,0,1,100414
pos,POS-C027615,Cc1nc(C)c(C(=O)N2CCCC3(C2)OC(=O)c2ccccc23)s1,train,8,0,1,210641
pos,POS-C027618,Cc1nc(C)c(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)s1,train,8,0,1,522833
pos,POS-C027621,Cc1nc(C)c(C(=O)NCCNc2cc(-n3cccc3)ncn2)s1,train,8,0,1,518496
pos,POS-C027623,Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1,train,16,0,2,457787
pos,POS-C027624,Cc1nc(C)c(C(=O)NCc2cccnc2-c2cccs2)s1,train,8,0,1,124563
pos,POS-C027625,Cc1nc(C)c(C(=O)N[C@H](CCCNC(N)=O)C(=O)O)s1,train,5,0,1,31706
pos,POS-C027626,Cc1nc(C)c(C(=O)Nc2c(C)nc(N3CCCC3)nc2C)s1,train,11,0,1,146910
pos,POS-C027628,Cc1nc(C)c(C(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)s1,train,8,0,1,168647
pos,POS-C027629,Cc1nc(C)c(C(=O)O)nc1C,train,8,0,1,435087
pos,POS-C027630,Cc1nc(C)c(C(=O)O)s1,train,7,0,1,430214
pos,POS-C027632,Cc1nc(C)c(C(C)N(C)S(=O)(=O)N2CCCCC2)s1,train,8,0,1,508476
pos,POS-C027633,Cc1nc(C)c(C)c(N2CCN(CCc3ccccc3)CC2)n1,train,7,0,1,268663
pos,POS-C027634,Cc1nc(C)c(C)c(N2CCN(Cc3cc(C)on3)CC2)n1,train,8,0,1,151405
pos,POS-C027635,Cc1nc(C)c(C)c(N2CCN(c3ccnc4ccccc34)CC2)n1,train,8,0,1,290089
pos,POS-C027636,Cc1nc(C)c(C)c(N2CCN(c3cnccc3C#N)CC2)n1,train,5,0,1,181531
pos,POS-C027638,Cc1nc(C)c(C)c(OCC2CCN(C(=O)OC(C)(C)C)CC2)n1,train,5,0,1,237378
pos,POS-C027639,Cc1nc(C)c(C)c(OCC2CCN(Cc3csc(C)n3)CC2)n1,train,8,0,1,531721
pos,POS-C027640,Cc1nc(C)c(C)c(OCC2CCN(c3nccc(C#N)n3)CC2)n1,train,8,0,1,226343
pos,POS-C027641,Cc1nc(C)c(C)nc1C,train,18,0,1,435746
pos,POS-C027644,Cc1nc(C)c(CCNCc2cn3ccc(Br)cc3n2)s1,train,8,0,1,513565
pos,POS-C027645,Cc1nc(C)c(CCNS(=O)(=O)c2cc(C)c(C)cc2C)s1,train,8,0,1,520588
pos,POS-C027647,Cc1nc(C)c(CN(C)C2CN(S(=O)(=O)Cc3ccccc3)C2)s1,train,5,0,1,189935
pos,POS-C027649,Cc1nc(C)c(CN2C3CCC2CC(n2cc(Cl)cn2)C3)s1,train,8,0,1,519868
pos,POS-C027650,Cc1nc(C)c(CN2CC(Cn3cc(Br)cn3)C2)s1,train,5,0,1,46385
pos,POS-C027651,Cc1nc(C)c(CN2CC3CC(C2)c2cccc(=O)n2C3)s1,train,9,0,1,184094
pos,POS-C027652,Cc1nc(C)c(CN2CCC(COc3cnccn3)CC2)s1,train,8,0,1,149659
pos,POS-C027653,Cc1nc(C)c(CN2CCC(Oc3ccncc3Br)C2)s1,train,5,0,1,458589
pos,POS-C027656,Cc1nc(C)c(CN2CCN(Cc3ccccc3)C(=O)C2)s1,train,8,0,1,184135
pos,POS-C027657,Cc1nc(C)c(CN2CCN(Cc3ccccc3)CC2)s1,train,8,0,1,190833
pos,POS-C027658,Cc1nc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)s1,train,5,0,1,51998
pos,POS-C027659,Cc1nc(C)c(CN2CCN(c3ccc(C(C)(C)C)nn3)CC2)s1,train,8,0,1,236354
pos,POS-C027660,Cc1nc(C)c(CN2CCN(c3nc4ccccc4o3)CC2)s1,train,8,0,1,181460
pos,POS-C027661,Cc1nc(C)c(CN2CCN(c3ncnc4c3CCCC4)CC2)s1,train,8,0,1,234117
pos,POS-C027662,Cc1nc(C)c(CN2CCN(c3ncncc3C)CC2)s1,train,8,0,1,109258
pos,POS-C027664,Cc1nc(C)c(F)c(N2CCN(c3ccc(C#N)nc3)CC2)n1,train,6,0,1,130689
pos,POS-C027667,Cc1nc(C)c(F)c(NCC2(N3CCCCC3)CCOCC2)n1,train,8,0,1,196323
pos,POS-C027671,Cc1nc(C)c(S(=O)(=O)Nc2ccc3c(c2)COC3)s1,train,5,0,1,42239
pos,POS-C027672,Cc1nc(C)c2c(C)c(C(=O)O)sc2n1,train,6,0,1,475
pos,POS-C027673,Cc1nc(C)c2c(C)c(CNCC3CCCCO3)sc2n1,train,8,0,1,151151
pos,POS-C027676,Cc1nc(C)n(-c2ccc(C(=O)O)cc2)n1,train,6,0,1,11646
pos,POS-C027677,Cc1nc(C)n(C(C)CC(=O)Nc2cc(Cl)ccc2C)n1,train,8,0,1,102069
pos,POS-C027680,Cc1nc(C)n(C(C)CNS(=O)(=O)c2ccc(Cl)cc2)n1,train,8,0,1,46610
pos,POS-C027681,Cc1nc(C)n(C(Oc2ccc(Cl)cc2Cl)C(=O)C(C)(C)C)n1,train,8,0,1,136562
pos,POS-C027682,Cc1nc(C)n(C2CN(C(=O)Cc3ccccc3C(F)(F)F)C2)n1,train,8,0,1,130376
pos,POS-C027683,Cc1nc(C)n(CC(C)C(=O)Nc2ccc(Br)cc2)n1,train,5,0,1,67925
pos,POS-C027684,Cc1nc(C)n(CC2CCCN(C(=O)NC(C)c3cn[nH]c3)C2)n1,train,5,0,1,153909
pos,POS-C027687,Cc1nc(C2(NC(=O)c3ccc(C(F)(F)F)nc3)CCCC2)no1,train,5,0,1,89986
pos,POS-C027688,Cc1nc(C2(NC(=O)c3cccn3C(C)C)CCCC2)no1,train,8,0,1,148889
pos,POS-C027689,Cc1nc(C2(NCCSC3CCCCC3)CCCC2)no1,train,8,0,1,465261
pos,POS-C027690,Cc1nc(C2CC2)cc(N2CCN(c3nccn4nccc34)CC2)n1,train,8,0,1,222506
pos,POS-C027692,Cc1nc(C2CC2)nc(C)c1C(=O)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,train,8,0,1,267664
pos,POS-C027693,Cc1nc(C2CC2)nc(N2CCN(C(=O)C3CCCO3)CC2)c1C,train,6,0,1,235201
pos,POS-C027694,Cc1nc(C2CC2)nc(N2CCN(CCn3ccnn3)CC2)c1C,train,8,0,1,195111
pos,POS-C027696,Cc1nc(C2CC2)nc(N2CCN(Cc3cocn3)CC2)c1C,train,8,0,1,190996
pos,POS-C027697,Cc1nc(C2CC2)nc(N2CCN(Cc3nnc(C4CCOCC4)o3)CC2)c1C,train,8,0,1,325966
pos,POS-C027698,Cc1nc(C2CC2)nc(N2CCN(S(C)(=O)=O)CC2)c1C,train,14,0,2,78111
pos,POS-C027700,Cc1nc(C2CC2)nc(N2CCN(c3ncnc4[nH]ccc34)CC2)c1C,train,8,0,1,263125
pos,POS-C027705,Cc1nc(C2CC2)sc1CC(=O)O,train,7,0,1,440483
pos,POS-C027706,Cc1nc(C2CCC2)cc(N2CCN(C(=O)C3CC3)CC2)n1,train,8,0,1,193261
pos,POS-C027707,Cc1nc(C2CCC2)sc1CC(=O)N1CC2CC1C2c1ocnc1C(N)=O,train,8,0,1,260303
pos,POS-C027708,Cc1nc(C2CCCC2)sc1C(=O)O,train,6,0,1,3803
pos,POS-C027712,Cc1nc(C2CCCN(c3cc(C(C)C)ncn3)C2)n[nH]1,train,6,0,1,111284
pos,POS-C027714,Cc1nc(C2CCCN2CC(=O)NC2C3CC4CC(C3)CC2C4)no1,train,8,0,1,536679
pos,POS-C027716,Cc1nc(C2CCCNC2)sc1C(=O)O,train,8,0,1,4365
pos,POS-C027717,Cc1nc(C2CCCO2)sc1C(=O)O,train,9,0,1,440666
pos,POS-C027718,Cc1nc(C2CCCOC2)sc1C(=O)NCc1cccc(O)c1,train,8,0,1,180077
pos,POS-C027719,Cc1nc(C2CCCOC2)sc1C(=O)O,train,8,0,1,3924
pos,POS-C027721,Cc1nc(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)n[nH]1,train,5,0,1,133210
pos,POS-C027723,Cc1nc(C2CCN(C(=O)Nc3cnn(CCN(C)C)c3)C2)no1,train,8,0,1,515120
pos,POS-C027725,Cc1nc(C2CCN(C(=O)c3ccc4ncccc4c3)CC2)n[nH]1,train,8,0,1,214818
pos,POS-C027727,Cc1nc(C2CCN(C(=O)c3ccccc3C)C2)n[nH]1,train,8,0,1,99917
pos,POS-C027729,Cc1nc(C2CCN(CC(=O)NCc3ccc(C)c(F)c3)C2)n[nH]1,train,8,0,1,186333
pos,POS-C027731,Cc1nc(C2CCOC2)sc1C(=O)O,train,8,0,1,440653
pos,POS-C027732,Cc1nc(C2CCOCC2)cc(N2CCN(c3ncnc4nc[nH]c34)CC2)n1,train,7,0,1,266126
pos,POS-C027734,Cc1nc(C2CN(C)CC23CN(c2ccc(C#N)c(C)n2)C3)n[nH]1,train,8,0,1,184998
pos,POS-C027735,Cc1nc(C2CN(c3nc4cccc(F)c4s3)C2)n[nH]1,train,8,0,1,38341
pos,POS-C027736,Cc1nc(C2CN(c3ncnc4c3CCCC4)C2)n[nH]1,train,8,0,1,72511
pos,POS-C027738,Cc1nc(CC(=O)N2Cc3ccccc3CC2C)n[nH]1,train,8,0,1,99933
pos,POS-C027739,Cc1nc(CC(=O)N[C@@H](Cc2ccccc2)C(=O)O)cs1,train,5,0,1,93414
pos,POS-C027741,Cc1nc(CC(=O)Nc2nc(-c3ccccc3)c(C)s2)cs1,train,8,0,1,124555
pos,POS-C027742,Cc1nc(CC(=O)O)c(C)s1,train,8,0,1,434574
pos,POS-C027743,Cc1nc(CC(=O)O)cs1,train,4,0,1,430250
pos,POS-C027744,Cc1nc(CC(C)C)c(C(=O)O)s1,train,8,0,1,442089
pos,POS-C027745,Cc1nc(CC(C)C)oc1C(=O)O,train,5,0,1,442208
pos,POS-C027746,Cc1nc(CC(C)C)sc1C(=O)O,train,8,0,1,442057
pos,POS-C027747,Cc1nc(CC2(C(F)(F)F)CC2)cn1C(c1ccccc1)(c1ccccc1)c1ccccc1,train,3,0,1,397901
pos,POS-C027748,Cc1nc(CC2CC2)oc1C(=O)O,train,8,0,1,440536
pos,POS-C027749,Cc1nc(CC2CC2)sc1C(=O)N1CCC(S(C)(=O)=O)C1,train,8,0,1,75394
pos,POS-C027750,Cc1nc(CC2CC2)sc1C(=O)O,train,8,0,1,440475
pos,POS-C027751,Cc1nc(CC2CCN(C(=O)NC3CC3)CC2)no1,train,5,0,1,51405
pos,POS-C027752,Cc1nc(CC2CCN(CC(OC(C)C)c3ccccc3)CC2)no1,train,8,0,1,300104
pos,POS-C027753,Cc1nc(CCNC(=O)C2CCCN2S(=O)(=O)c2cnn(C(F)F)c2C)cs1,train,8,0,1,144948
pos,POS-C027755,Cc1nc(CCNC(=O)c2ccc(C(F)(F)F)cc2)cs1,train,8,0,1,59276
pos,POS-C027756,Cc1nc(CCNS(=O)(=O)c2ccoc2)sc1C(=O)O,train,5,0,1,13532
pos,POS-C027758,Cc1nc(CN2CC(=O)N(C)C(C)C2)oc1-c1ccc(Cl)cc1,train,5,0,1,178418
pos,POS-C027759,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)cs1,train,5,0,1,505785
pos,POS-C027760,Cc1nc(CN2CC(Cn3cc(Br)cn3)C2)no1,train,8,0,1,504528
pos,POS-C027763,Cc1nc(CN2CCC(COc3ccc(C(C)(C)C)nn3)CC2)no1,train,5,0,1,236334
pos,POS-C027766,Cc1nc(CN2CCC(Oc3ccncc3Br)C2)co1,train,8,0,1,65070
pos,POS-C027767,Cc1nc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)no1,train,8,0,1,65898
pos,POS-C027768,Cc1nc(CN2CCC(c3ccc(O)cc3)CC2)no1,train,8,0,1,102616
pos,POS-C027769,Cc1nc(CN2CCC(c3nnc(-c4ccsc4)o3)CC2)cs1,train,8,0,1,136020
pos,POS-C027770,Cc1nc(CN2CCCC(COc3ccncc3)C2)cs1,train,8,0,1,146153
pos,POS-C027772,Cc1nc(CN2CCCN(C(C)C(=O)Nc3cccc(Cl)c3Cl)CC2)oc1C,train,8,0,1,540106
pos,POS-C027773,Cc1nc(CN2CCCN(S(=O)(=O)C3CC3)CC2)no1,train,5,0,1,32731
pos,POS-C027774,Cc1nc(CN2CCN(C(=O)NC3CCN(C)CC3)CC2)cs1,train,5,0,1,465304
pos,POS-C027775,Cc1nc(CN2CCN(C(=O)c3cccnc3)CC2)no1,train,8,0,1,69753
pos,POS-C027776,Cc1nc(CN2CCN(C(=O)c3ccnn3C)CC2)no1,train,8,0,1,49557
pos,POS-C027777,Cc1nc(CN2CCN(c3ccc(-c4cccs4)nn3)CC2)no1,train,8,0,1,518459
pos,POS-C027779,Cc1nc(CN2CCN(c3ccc(C4CC4)nn3)CC2)no1,train,8,0,1,107238
pos,POS-C027780,Cc1nc(CN2CCN(c3nc(C(C)(C)C)nc(C)c3F)CC2)no1,train,8,0,1,471088
pos,POS-C027781,Cc1nc(CN2CCN(c3nccc(N4CCCC4)n3)CC2)cs1,train,8,0,1,193695
pos,POS-C027782,Cc1nc(CN2CCN(c3ncnc(C)c3F)CC2)cs1,train,8,0,1,71326
pos,POS-C027784,Cc1nc(CN2CCOc3ccccc3C2C(=O)O)no1,train,5,0,1,64231
pos,POS-C027785,Cc1nc(CN2CCOc3ccccc3C2C(=O)O)oc1C,train,8,0,1,517784
pos,POS-C027787,Cc1nc(CNC(=O)N2CCCC(C)(O)C2)no1,train,10,0,1,18541
pos,POS-C027788,Cc1nc(CNC(=O)N2CCCC2c2ccccc2)no1,train,8,0,1,100203
pos,POS-C027789,Cc1nc(CNC(=O)NC(C)c2ccc(Br)cc2)n[nH]1,train,5,0,1,44768
pos,POS-C027790,Cc1nc(CNC(=O)[C@H]2CCN(C)[C@@H](C)C2)c2n1CCCC2,train,5,0,1,197074
pos,POS-C027791,Cc1nc(CNC(=O)c2cncc(-c3ccccc3)c2)cs1,train,8,0,1,162429
pos,POS-C027792,Cc1nc(CNC(=O)c2cnco2)oc1-c1ccc(Cl)cc1,train,5,0,1,83227
pos,POS-C027793,Cc1nc(CNC(C)(C(=O)O)c2ccccc2)cs1,train,5,0,1,66415
pos,POS-C027794,Cc1nc(COc2ccc(C(=O)Nc3ccc(S(=O)(=O)N(C)C4CC4)cc3)cc2)no1,train,5,0,1,314062
pos,POS-C027796,Cc1nc(COc2cccc(C(=O)NC3CCNC3)c2)cs1,train,8,0,1,137902
pos,POS-C027797,Cc1nc(COc2ccccc2)sc1C(=O)NC1CCCC1,train,8,0,1,524552
pos,POS-C027798,Cc1nc(COc2ccccc2C(=O)NCC2CN(C)CCO2)no1,train,8,0,1,525978
pos,POS-C027799,Cc1nc(CS(=O)(=O)c2nccn2-c2cccc(Cl)c2)cs1,train,8,0,1,57347
pos,POS-C027800,Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1,train,10,0,2,451309
pos,POS-C027801,Cc1nc(CSc2ncnc3sc4c(c23)CCC4)cs1,train,8,0,1,59706
pos,POS-C027803,Cc1nc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cs1,train,8,0,1,160233
pos,POS-C027805,Cc1nc(Cc2ccccc2)sc1C(=O)O,train,8,0,1,23117
pos,POS-C027806,Cc1nc(Cc2ccccn2)sc1C(=O)O,train,5,0,1,10562
pos,POS-C027808,Cc1nc(Cn2cc(C(=O)NCC3CCC(F)(F)CC3)nn2)no1,train,5,0,1,71028
pos,POS-C027809,Cc1nc(Cn2cc(CN(C)c3ccccc3)nn2)co1,train,8,0,1,97262
pos,POS-C027810,Cc1nc(Cn2cccc2C(=O)N2c3ccccc3CC2C)no1,train,8,0,1,473208
pos,POS-C027811,Cc1nc(Cn2cccc2C(=O)NC2CCCCCC2)no1,train,8,0,1,149110
pos,POS-C027812,Cc1nc(Cn2nc(C)c(C3COCCN3C)c2C)cs1,train,8,0,1,514857
pos,POS-C027814,Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1,train,6,0,1,374238
pos,POS-C027816,Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O,train,8,0,1,211693
pos,POS-C027817,Cc1nc(N(C)C)nc(C)c1NS(=O)(=O)Cc1ccccc1,train,8,0,1,106471
pos,POS-C027818,Cc1nc(N(C)C)sc1C(=O)O,train,8,0,1,501091
pos,POS-C027819,Cc1nc(N(C)C2CN(c3ccc(-c4ccc(F)cc4)nn3)C2)c2cnn(C)c2n1,train,5,0,1,310812
pos,POS-C027821,Cc1nc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)[nH]c(=O)c1F,train,5,0,1,112144
pos,POS-C027822,Cc1nc(N(C)CC2CN(c3cc(C(F)(F)F)ncn3)C2)[nH]c(=O)c1F,train,5,0,1,92762
pos,POS-C027824,Cc1nc(N)c2c(C)c(C(=O)N3CCCC4CC43)sc2n1,train,8,0,1,101130
pos,POS-C027825,Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,train,5,0,1,16705
pos,POS-C027827,Cc1nc(N)nc(C)c1C(=O)NCc1ccccc1,train,8,0,1,66974
pos,POS-C027829,Cc1nc(N)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,train,11,0,2,41532
pos,POS-C027830,Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1,train,5,0,1,219777
pos,POS-C027831,Cc1nc(N2C(=O)NC(C)(c3ccccc3)C2=O)sc1C,train,5,0,1,90514
pos,POS-C027832,Cc1nc(N2CC(CN(C)S(C)(=O)=O)C2)c2ccncc2n1,train,16,0,1,74001
pos,POS-C027833,Cc1nc(N2CC(COc3cccnc3)C2)c(C#N)c(C)c1Cl,train,5,0,1,467484
pos,POS-C027834,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c(C#N)c(C)c1Cl,train,10,0,2,89118
pos,POS-C027835,Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c2cnn(C)c2n1,train,8,0,1,454327
pos,POS-C027836,Cc1nc(N2CC(Cn3ccnc3C)C2)cc(C(F)(F)F)n1,train,8,0,1,65848
pos,POS-C027837,Cc1nc(N2CC(N(C)C(=O)OC(C)(C)C)C2)[nH]c(=O)c1F,train,10,0,2,76626
pos,POS-C027838,Cc1nc(N2CC(N3CC4CCCC4C3)C2)c(C#N)c(C)c1Cl,train,5,0,1,226800
pos,POS-C027840,Cc1nc(N2CC(N3CCNC(=O)C3)C2)cc(C(F)(F)F)n1,train,8,0,1,45167
pos,POS-C027841,Cc1nc(N2CC(S(C)(=O)=O)C2)c2c(C)csc2n1,train,8,0,1,27734
pos,POS-C027842,Cc1nc(N2CC3CC(C)N(c4nccc(C(F)(F)F)n4)C3C2)c2ccncc2n1,train,5,0,1,281828
pos,POS-C027843,Cc1nc(N2CC3CCN(C)CC3C2)ccc1[N+](=O)[O-],train,8,0,1,75715
pos,POS-C027844,Cc1nc(N2CC3CN(C(=O)COc4ccccc4F)CC3C2)[nH]c(=O)c1F,train,8,0,1,251629
pos,POS-C027846,Cc1nc(N2CC3CNCC3C2)[nH]c(=O)c1F,train,5,0,1,16282
pos,POS-C027847,Cc1nc(N2CCC(C(F)(F)F)CC2)c(C#N)c(C)c1Cl,train,7,0,1,454060
pos,POS-C027848,Cc1nc(N2CCC(COc3cc(C4CCC4)ncn3)CC2)c2cnn(C)c2n1,train,8,0,1,323546
pos,POS-C027850,Cc1nc(N2CCC(Cn3cnccc3=O)CC2)c2cnn(C)c2n1,train,8,0,1,185067
pos,POS-C027851,Cc1nc(N2CCC(N(C)S(C)(=O)=O)CC2)c2ccncc2n1,train,5,0,1,460081
pos,POS-C027852,Cc1nc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)c2ccncc2n1,train,6,0,1,535007
pos,POS-C027853,Cc1nc(N2CCC(N3CCOC3=O)C2)c2cnn(C)c2n1,train,6,0,1,72631
pos,POS-C027855,Cc1nc(N2CCC(n3ccnc3)CC2)c(Cl)cc1C#N,train,5,0,1,92249
pos,POS-C027858,Cc1nc(N2CCCC(C(=O)NC3CCCC3)C2)c2c(C)c(C)oc2n1,train,6,0,1,299270
pos,POS-C027860,Cc1nc(N2CCCC2)cc(N2CCN(CC(=O)N3CCCCCC3)CC2)n1,train,8,0,1,327204
pos,POS-C027862,Cc1nc(N2CCCC2)nc(C)c1NC(=O)CCCc1ccccc1,train,7,0,1,540273
pos,POS-C027863,Cc1nc(N2CCCC2)nc(C)c1NC(=O)Nc1ccccc1Cl,train,5,0,1,178726
pos,POS-C027866,Cc1nc(N2CCCC2)nc(C)c1NS(=O)(=O)c1cccs1,train,8,0,1,72297
pos,POS-C027867,Cc1nc(N2CCCC2c2ccc3c(c2)OCCO3)sc1S(N)(=O)=O,train,8,0,1,139441
pos,POS-C027868,Cc1nc(N2CCCC3(CCS(=O)(=O)C3)C2)c2cc[nH]c2n1,train,7,0,1,106341
pos,POS-C027869,Cc1nc(N2CCCCC2)c2c3c(sc2n1)CC(C)CC3,train,7,0,1,190851
pos,POS-C027870,Cc1nc(N2CCC[C@@H](C(=O)O)C2)cc(C(F)(F)F)n1,train,6,0,1,505671
pos,POS-C027872,Cc1nc(N2CCN(C(=O)C(C)Oc3ccccc3)CC2)cc(-n2cccn2)n1,train,5,0,1,318859
pos,POS-C027873,Cc1nc(N2CCN(C(=O)C3CCCN3C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)n1,train,7,0,1,298621
pos,POS-C027874,Cc1nc(N2CCN(C(=O)CCC(F)(F)F)CC2)[nH]c(=O)c1F,train,8,0,1,45259
pos,POS-C027875,Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)sc1C(=O)O,train,5,0,1,455374
pos,POS-C027878,Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1,train,6,0,1,341841
pos,POS-C027879,Cc1nc(N2CCN(C)CC2)c2oc3ccc(Cl)cc3c2n1,train,6,0,1,129738
pos,POS-C027883,Cc1nc(N2CCN(CC(=O)N3CCC(C)CC3)CC2)cc(-n2cccn2)n1,train,8,0,1,300577
pos,POS-C027885,Cc1nc(N2CCN(CCc3ccccc3)CC2)cc(-n2cccn2)n1,train,8,0,1,293503
pos,POS-C027886,Cc1nc(N2CCN(CCn3nccn3)CC2)cc(C(C)(C)C)n1,train,5,0,1,196721
pos,POS-C027890,Cc1nc(N2CCN(S(C)(=O)=O)CC2)cc(C(C)(C)C)n1,train,7,0,1,79387
pos,POS-C027891,Cc1nc(N2CCN(c3cc(C4CCC4)ncn3)CC2)[nH]c(=O)c1F,train,8,0,1,182764
pos,POS-C027892,Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3F)sc2n1,train,8,0,1,363557
pos,POS-C027893,Cc1nc(N2CCN(c3ccccn3)CC2)nc2oc(-c3ccccc3)nc12,train,5,0,1,309235
pos,POS-C027899,Cc1nc(N2CCN(c3ncnc(C4CC4)c3F)CC2)[nH]c(=O)c1F,train,8,0,1,133954
pos,POS-C027900,Cc1nc(N2CCN(c3ncnc4ncn(C)c34)CC2)cc(C(C)(C)C)n1,train,7,0,1,269627
pos,POS-C027901,Cc1nc(N2CCN(c3ncncc3C)CC2)cc(C(C)(C)C)n1,train,5,0,1,235500
pos,POS-C027902,Cc1nc(N2CCOC(C(=O)NC3CC3)C2)cc(C(F)(F)F)n1,train,7,0,1,454522
pos,POS-C027903,Cc1nc(N2CCOCC2)cc(N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)n1,train,6,0,1,321399
pos,POS-C027904,Cc1nc(N2CCOCC2)cc(N2CCN(Cc3cnoc3C)CC2)n1,train,8,0,1,235534
pos,POS-C027905,Cc1nc(N2CCOCC2)ccc1NC(=O)N1CC(CO)C1,train,8,0,1,111106
pos,POS-C027908,Cc1nc(N2CC[C@@H](O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12,train,5,0,1,163989
pos,POS-C027909,Cc1nc(NC(=O)C(C)(C)C#N)nn1-c1ccccc1,train,8,0,1,509790
pos,POS-C027910,Cc1nc(NC(=O)C(C)(C)c2cccc(C(F)(F)F)c2)nn1C,train,8,0,1,95587
pos,POS-C027911,Cc1nc(NC(=O)C2CCCCC2)ccc1I,train,8,0,1,46815
pos,POS-C027912,Cc1nc(NC(=O)C2CCCN(CC(F)(F)F)C2)cc(C2CC2)n1,train,8,0,1,144997
pos,POS-C027914,Cc1nc(NC(=O)CCSc2ccc3nncn3n2)sc1C,train,13,0,2,42587
pos,POS-C027915,Cc1nc(NC(=O)CN(C)c2nc3c(C)ccc(C)c3s2)sc1C,train,8,0,1,181481
pos,POS-C027916,Cc1nc(NC(=O)CN2CCc3ccccc3C2)nc2c1C(=O)CC(C)(C)C2,train,8,0,1,341092
pos,POS-C027918,Cc1nc(NC(=O)CSc2ncnc3nc[nH]c23)sc1C,train,5,0,1,24715
pos,POS-C027919,Cc1nc(NC(=O)Cc2ccccc2)ccc1Br,train,8,0,1,58551
pos,POS-C027920,Cc1nc(NC(=O)N(C)Cc2cnc(C(C)C)nc2)oc1C,train,8,0,1,109068
pos,POS-C027923,Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,train,5,0,1,258261
pos,POS-C027924,Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C(C)(C)C)n1,train,5,0,1,191333
pos,POS-C027925,Cc1nc(NC(=O)NCC2CCCO2)ccc1Br,train,8,0,1,28760
pos,POS-C027926,Cc1nc(NC(=O)NCCc2nnn(CCF)n2)sc1-c1ccc(S(C)(=O)=O)c(F)c1,train,8,0,1,174365
pos,POS-C027927,Cc1nc(NC(=O)[C@@H]2CCC[C@H](C(=O)O)C2)n[nH]1,train,5,0,1,17613
pos,POS-C027929,Cc1nc(NC(=O)c2ccc(C#N)cc2F)nn1-c1ccccc1,train,7,0,1,156800
pos,POS-C027930,Cc1nc(NC(=O)c2ccc3c(c2)OCO3)ccc1I,train,8,0,1,56568
pos,POS-C027931,Cc1nc(NC(=O)c2ccccc2)nc2cc3c(cc12)OCO3,train,8,0,1,521802
pos,POS-C027932,Cc1nc(NC(=O)c2ccccc2)sc1CN1CCCC1,train,10,0,2,139645
pos,POS-C027933,Cc1nc(NC(=S)NC(=O)c2ccco2)sc1C(=O)N(C)C,train,5,0,1,42430
pos,POS-C027934,Cc1nc(NC(C)C(=O)O)c2c(C)c(C)sc2n1,train,8,0,1,27689
pos,POS-C027935,Cc1nc(NC(C)CN2CCCC2=O)cc(-c2ccccn2)n1,train,8,0,1,184301
pos,POS-C027937,Cc1nc(NC(CC(N)=O)C(=O)O)c2cc(-c3ccccc3)sc2n1,train,8,0,1,165290
pos,POS-C027938,Cc1nc(NC(CO)CC(F)(F)F)c2cnn(C)c2n1,train,8,0,1,15632
pos,POS-C027940,Cc1nc(NC(N)=NS(=O)(=O)c2ccccc2)nc2ccccc12,train,8,0,1,124761
pos,POS-C027942,Cc1nc(NC2CC2)sc1C(=O)O,train,8,0,1,435121
pos,POS-C027943,Cc1nc(NC2CCCC2CNS(C)(=O)=O)cc(-c2ccccn2)n1,train,4,0,1,470534
pos,POS-C027944,Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F,train,8,0,1,468540
pos,POS-C027945,Cc1nc(NC2CCN(C3CCOCC3)C2)c2c3c(sc2n1)CCCC3,train,5,0,1,299544
pos,POS-C027946,Cc1nc(NC2CCN(C3CCOCC3)C2)cc(C(F)(F)F)n1,train,8,0,1,107970
pos,POS-C027949,Cc1nc(NCC2(O)CCOC2)c2cnn(-c3ccccc3)c2n1,train,8,0,1,177186
pos,POS-C027952,Cc1nc(NCCNC(=O)C(C)Oc2ccccc2)cc(N(C)C)n1,train,8,0,1,233911
pos,POS-C027954,Cc1nc(NCCNC(=O)Cc2ccccc2)cc(-n2cccn2)n1,train,8,0,1,474471
pos,POS-C027955,Cc1nc(NCCNC(=O)Nc2cccc(C)c2C)cc(N2CCOCC2)n1,train,8,0,1,299639
pos,POS-C027957,Cc1nc(NCCNC(=O)c2ccccn2)cc(-n2cccc2)n1,train,8,0,1,173243
pos,POS-C027958,Cc1nc(NCCNC(=O)c2cccs2)cc(N2CCCC2)n1,train,7,0,1,146936
pos,POS-C027959,Cc1nc(NCCNS(=O)(=O)c2cc(F)ccc2C)cc(N(C)C)n1,train,6,0,1,148117
pos,POS-C027961,Cc1nc(NCc2c(F)cccc2F)cc(C(F)(F)F)n1,train,8,0,1,36091
pos,POS-C027962,Cc1nc(NCc2ccc(-c3cc(Cl)cc(Cl)c3)o2)n[nH]1,train,5,0,1,57153
pos,POS-C027965,Cc1nc(NCc2cccc(N3CCCCC3=O)c2)cc(-c2ccccn2)n1,train,8,0,1,336469
pos,POS-C027966,Cc1nc(NCc2ccccc2Cn2ccnc2)c2c(C)csc2n1,train,5,0,1,250405
pos,POS-C027967,Cc1nc(NCc2cnccn2)c2c3c(sc2n1)CC(C)CC3,train,6,0,1,177751
pos,POS-C027969,Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NCCc1c[nH]c2ccccc12,train,5,0,1,309122
pos,POS-C027972,Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C,train,12,0,1,335696
pos,POS-C027974,Cc1nc(Nc2ccc(F)cn2)sc1C(=O)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,279542
pos,POS-C027979,Cc1nc(Nc2ccccn2)sc1C(=O)N1CCSCC1,train,8,0,1,67404
pos,POS-C027982,Cc1nc(Nc2nc(=O)cc(CCC(C)C)[nH]2)nc2c(C)cccc12,train,7,0,1,262867
pos,POS-C027983,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,train,4,0,1,424932
pos,POS-C027985,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,train,34,0,1,545662
pos,POS-C027986,Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCNCC2)n1,train,4,0,1,286194
pos,POS-C027988,Cc1nc(OCC(=O)NCc2ccccc2)c2ccccc2n1,train,8,0,1,206942
pos,POS-C027989,Cc1nc(S(=O)(=O)N2CCCC(Oc3ncccn3)C2)cn1C,train,8,0,1,74263
pos,POS-C027990,Cc1nc(S(=O)(=O)N2CCCC2CCO)cn1C,train,8,0,1,18712
pos,POS-C027991,Cc1nc(S(=O)(=O)N2CCCC3CC32)c(-c2ccccc2)o1,train,8,0,1,134927
pos,POS-C027992,Cc1nc(S(=O)(=O)N2CCCN(C(=O)Cc3cccs3)CC2)cn1C,train,8,0,1,149562
pos,POS-C027993,Cc1nc(S(=O)(=O)N2CCCN(S(C)(=O)=O)CC2)cn1C,train,8,0,1,504762
pos,POS-C027994,Cc1nc(S(=O)(=O)N2CCSC(c3cc(F)ccc3F)CC2)cn1C,train,8,0,1,137207
pos,POS-C027996,Cc1nc(S(=O)(=O)N2CCc3c(c(-c4nnc(-c5ccccc5F)o4)nn3C)C2)cn1C,train,8,0,1,281986
pos,POS-C027997,Cc1nc(S(=O)(=O)NC(=O)CCC2CCOCC2)sc1C,train,5,0,1,51195
pos,POS-C027998,Cc1nc(S(=O)(=O)NCCN)cn1C,train,5,0,1,431987
pos,POS-C028000,Cc1nc(SCC(=O)Nc2ccc(Cl)cc2Cl)oc1C,train,8,0,1,506982
pos,POS-C028003,Cc1nc(SCC(=O)Nc2cccc3ccccc23)oc1C,train,8,0,1,164582
pos,POS-C028004,Cc1nc(SCC(=O)Nc2cccc3nsnc23)oc1C,train,8,0,1,38853
pos,POS-C028005,Cc1nc(SCC(=O)Nc2ccccc2)nc2c1CCCC2,train,7,0,1,176670
pos,POS-C028006,Cc1nc(SCC(=O)Nc2ccccc2Br)oc1C,train,8,0,1,39140
pos,POS-C028008,Cc1nc(SCC(=O)c2ccccc2)c(C#N)c2c1CCCC2,train,8,0,1,478527
pos,POS-C028009,Cc1nc(SCC2=NNC(=O)c3ccccc3O2)oc1C,train,5,0,1,453706
pos,POS-C028011,Cc1nc(SCc2ccc(Cl)cc2)nc2ccccc12,train,5,0,1,118705
pos,POS-C028013,Cc1nc(SCc2nc3ccccc3[nH]2)c2ccccc2n1,train,8,0,1,465987
pos,POS-C028014,Cc1nc([C@@H]2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1,train,8,0,1,68465
pos,POS-C028015,Cc1nc([C@@H]2CC[C@H](CNC(=O)Cc3ccccc3Cl)O2)n[nH]1,train,8,0,1,137029
pos,POS-C028018,Cc1nc([C@H]2COC[C@H]2NC(=O)Cc2ccc(C)c(C)c2)n[nH]1,train,5,0,1,187804
pos,POS-C028019,Cc1nc([C@H]2COC[C@H]2NCc2ccc(Oc3cccnc3)c(C)c2)n[nH]1,train,8,0,1,290439
pos,POS-C028020,Cc1nc2c(-c3ccccc3)cnn2c(NCC2CCCO2)c1C,train,8,0,1,259772
pos,POS-C028021,Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C,train,8,0,1,189227
pos,POS-C028023,Cc1nc2c(=O)n(CC(=O)N3CCc4ccccc43)nc(-c3ccc(F)cc3)c2s1,train,5,0,1,328706
pos,POS-C028024,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2[nH]1,train,5,0,1,479071
pos,POS-C028026,Cc1nc2c(C(=O)NC3CCCN(c4cc(N5CCOCC5)ncn4)C3)cccc2[nH]1,train,7,0,1,490789
pos,POS-C028027,Cc1nc2c(C(=O)O)cccc2[nH]1,train,7,0,1,445465
pos,POS-C028028,Cc1nc2c(C)cccn2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1,train,4,0,1,366357
pos,POS-C028029,Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C,train,13,0,2,85125
pos,POS-C028030,Cc1nc2c(N3CCCCC3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc(O)cc1,train,5,0,1,493699
pos,POS-C028032,Cc1nc2c(NC(=O)c3cccc(C(F)(F)F)c3)cccn2n1,train,8,0,1,511981
pos,POS-C028034,Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,train,16,0,2,509460
pos,POS-C028035,Cc1nc2c(O)cc(C(=O)N(C)C)cc2n1Cc1ccccc1,train,8,0,1,473827
pos,POS-C028036,Cc1nc2c(OCc3ccccc3)cccn2c(=O)c1CCO,train,10,0,2,210184
pos,POS-C028037,Cc1nc2c(O[C@H]3CCOc4cc(F)cc(F)c43)cc(C(=O)N(C)C)cc2[nH]1,train,8,0,1,279387
pos,POS-C028038,Cc1nc2c([nH]1)CC(C(=O)N1CCC(C#N)(c3ccccc3)CC1)CC2,train,8,0,1,318181
pos,POS-C028042,Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2,train,16,0,1,410119
pos,POS-C028043,Cc1nc2c(c(=O)[nH]1)CN(c1ncnc3sc(C)c(C)c13)C2,train,8,0,1,513088
pos,POS-C028044,Cc1nc2c(c(C)c1CC(=O)NC(C)(C)c1ccc(F)cc1)c(=O)[nH]n2C,train,8,0,1,289088
pos,POS-C028045,Cc1nc2c(c(C)nn2C)c(C)c1CC(=O)N1CCCC(Cn2ccnn2)C1,train,8,0,1,298319
pos,POS-C028046,Cc1nc2c(c(C)nn2C)c(C)c1CC(=O)O,train,8,0,1,27626
pos,POS-C028047,Cc1nc2c(c(C)nn2C)c(C)c1CCC(=O)O,train,8,0,1,46867
pos,POS-C028048,Cc1nc2c(c(N(C)C3CN(c4ccc5nncn5n4)C3)n1)CCC2,train,16,0,2,181757
pos,POS-C028049,Cc1nc2c(c(N(C)C[C@@H]3C[C@H](F)CN3Cc3nccn3C)n1)CCCC2,train,8,0,1,484958
pos,POS-C028051,Cc1nc2c(c(N3CC4CN(C(=O)c5cn(C)nc5C(F)F)CC4C3)n1)CCC2,train,7,0,1,483691
pos,POS-C028053,Cc1nc2c(c(N3CCCC(COc4ccncc4)C3)n1)CCC2,train,8,0,1,264873
pos,POS-C028054,Cc1nc2c(c(N3CCN(Cc4ccc(C#N)cc4)CC3)n1)CCC2,train,6,0,1,290105
pos,POS-C028055,Cc1nc2c(c(N3CCN(Cc4nc(C(C)C)no4)CC3)n1)CCC2,train,8,0,1,531880
pos,POS-C028057,Cc1nc2c(c(NC(C)C3CCN(C)CC3)n1)CCCC2,train,8,0,1,197045
pos,POS-C028058,Cc1nc2c(c(NCc3cnn(C)c3)n1)CCCC2,train,8,0,1,73905
pos,POS-C028059,Cc1nc2c(cc1C(=O)NC(C)c1ccc3c(c1)CCC(=O)N3)c(C)nn2C,train,8,0,1,542468
pos,POS-C028060,Cc1nc2c(cc1C(=O)O)c(C)nn2C,train,8,0,1,1499
pos,POS-C028061,Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)n1-c1ccc(N2CCC(C)CC2)cc1,train,5,0,1,365190
pos,POS-C028062,Cc1nc2c(n1CCO)CCC(NC(=O)Cc1cccc(OC(C)C)c1)C2,train,7,0,1,325201
pos,POS-C028063,Cc1nc2c(o1)CCCC2CC(=O)O,train,8,0,1,3822
pos,POS-C028069,Cc1nc2c3ccccc3nn2c(C)c1CCC(=O)N1CCCC1C(=O)O,train,5,0,1,287701
pos,POS-C028070,Cc1nc2cc(-c3noc(-c4c(F)cccc4Cl)n3)ccc2o1,train,8,0,1,155508
pos,POS-C028072,Cc1nc2cc(=O)[nH]n2c(C)c1CC(=O)N1CCN(CCc2ccccc2)CC1,train,5,0,1,342334
pos,POS-C028074,Cc1nc2cc(C(=O)N3CCCC(C4CCCNC4)C3)ccc2n1-c1ccccc1,train,5,0,1,379909
pos,POS-C028075,Cc1nc2cc(C(=O)NC(C)C3CCCCO3)ccc2n1Cc1ccsc1,train,8,0,1,319900
pos,POS-C028076,Cc1nc2cc(C(=O)NC3CCNC34CCC4)ccc2c(=O)[nH]1,train,8,0,1,180929
pos,POS-C028078,Cc1nc2cc(C(=O)O)ccc2n1C1CC1,train,8,0,1,24197
pos,POS-C028079,Cc1nc2cc(C(=O)O)ccc2n1CCO,train,8,0,1,13352
pos,POS-C028080,Cc1nc2cc(C(=O)O)ccc2o1,train,8,0,1,444915
pos,POS-C028081,Cc1nc2cc(F)c(F)cc2n1CC(=O)O,train,7,0,1,7785
pos,POS-C028082,Cc1nc2cc(F)cc(C(=O)NC(C)CN3CCOCC3)c2nc1C,train,8,0,1,227164
pos,POS-C028083,Cc1nc2cc(F)cc(C(=O)O)c2nc1C,train,5,0,1,505027
pos,POS-C028084,Cc1nc2cc(F)ccc2c(=O)n1CC1CCN(C2CCCNC2=O)CC1,train,5,0,1,294546
pos,POS-C028085,Cc1nc2cc(F)ccc2c(=O)n1CC1CCN(Cc2cc(C3CC3)on2)CC1,train,8,0,1,339212
pos,POS-C028086,Cc1nc2cc(F)ccc2cc1C(=O)O,train,7,0,1,20037
pos,POS-C028088,Cc1nc2cc(NC(=O)CCc3c[nH]c4ccccc34)ccc2n1CCCN(C)C,train,8,0,1,369503
pos,POS-C028090,Cc1nc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2n1CCCN(C)C,train,5,0,1,357086
pos,POS-C028091,Cc1nc2cc(NC(=O)N3CCOC(Cc4ccccc4)C3)ccc2o1,train,8,0,1,482756
pos,POS-C028095,Cc1nc2cc(NC(=O)c3ccccc3S(C)(=O)=O)ccc2s1,train,8,0,1,461553
pos,POS-C028096,Cc1nc2cc(NC(=O)c3ncc(F)cc3C)ccc2s1,train,8,0,1,83796
pos,POS-C028097,Cc1nc2cc(NC(=O)c3nccc(C(F)(F)F)n3)ccc2s1,train,8,0,1,80681
pos,POS-C028098,Cc1nc2cc(NC(=O)c3ncnc4c3CCCC4)ccc2s1,train,5,0,1,165540
pos,POS-C028099,Cc1nc2cc[nH]n2c(=O)c1CC(=O)N(Cc1ccccc1)C(C)c1ccccn1,train,8,0,1,352631
pos,POS-C028100,Cc1nc2cc[nH]n2c(=O)c1CC(=O)N1CCCC(C(=O)O)C1,train,5,0,1,101011
pos,POS-C028102,Cc1nc2ccc(-n3c(-c4nonc4N)nc4cnccc43)cc2[nH]1,train,12,0,1,117810
pos,POS-C028103,Cc1nc2ccc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)cc2[nH]1,train,7,0,1,275795
pos,POS-C028104,Cc1nc2ccc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)cc2[nH]1,train,8,0,1,492943
pos,POS-C028107,Cc1nc2ccc(C(=O)O)cc2[nH]1,train,8,0,1,445286
pos,POS-C028108,Cc1nc2ccc(C(=O)O)cc2n1C,train,6,0,1,325
pos,POS-C028109,Cc1nc2ccc(C(=O)O)cc2nc1C,train,8,0,1,503964
pos,POS-C028111,Cc1nc2ccc(C(=O)O)cc2s1,train,8,0,1,444879
pos,POS-C028113,Cc1nc2ccc(NC(=O)C(C)Oc3ccc4c(c3)OCO4)cc2c(=O)n1-c1ccccc1,train,8,0,1,374152
pos,POS-C028114,Cc1nc2ccc(NC(=O)C3CC3)cc2c(=O)n1-c1ccc(F)cc1,train,6,0,1,241405
pos,POS-C028115,Cc1nc2ccc(NC(=O)C3CC4CC4C3)cc2[nH]1,train,6,0,1,458288
pos,POS-C028117,Cc1nc2ccc(NC(=O)CC3CC4CCC3C4)cc2nc1C,train,13,0,2,261729
pos,POS-C028118,Cc1nc2ccc(NC(=O)Cc3ccc(F)cc3)cc2s1,train,6,0,1,119214
pos,POS-C028119,Cc1nc2ccc(NC(=O)Cc3cccc4ccccc34)cc2nc1C,train,8,0,1,330415
pos,POS-C028120,Cc1nc2ccc(NC(=O)N3C[C@@H](O)C[C@H]3CO)cn2n1,train,8,0,1,508137
pos,POS-C028122,Cc1nc2ccc(NC(=O)c3cc(N4CCOCC4)ncn3)cc2[nH]1,train,8,0,1,173341
pos,POS-C028123,Cc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2nc1C,train,8,0,1,465771
pos,POS-C028127,Cc1nc2cccc(C)n2c(=O)c1NC(=O)Cc1ccc(-c2ccccc2)cc1,train,8,0,1,363039
pos,POS-C028130,Cc1nc2ccccc2c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O,train,8,0,1,378530
pos,POS-C028131,Cc1nc2ccccc2c(-c2ccccc2)c1CC(=O)N(C)C1CCN(C)CC1,train,8,0,1,379431
pos,POS-C028132,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)CC(C)(C)C)c1,train,5,0,1,487471
pos,POS-C028134,Cc1nc2ccccc2c(=O)n1-n1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O,train,5,0,1,327914
pos,POS-C028135,Cc1nc2ccccc2c(=O)n1C(C)C(=O)O,train,8,0,1,24407
pos,POS-C028136,Cc1nc2ccccc2c(=O)n1CC(=O)O,train,8,0,1,10771
pos,POS-C028137,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)Cc2cccc(C(F)(F)F)c2)CC1,train,8,0,1,365247
pos,POS-C028138,Cc1nc2ccccc2c(=O)n1CC1CCN(C(=O)c2ccc(N3CCOCC3)cc2)CC1,train,7,0,1,496019
pos,POS-C028140,Cc1nc2ccccc2c(=O)n1CC1CCN(c2cc(C3CCC3)ncn2)CC1,train,8,0,1,357091
pos,POS-C028141,Cc1nc2ccccc2c(=O)n1CCC(=O)O,train,8,0,1,24461
pos,POS-C028142,Cc1nc2ccccc2c(=O)n1CCOC(=O)c1cc2ccccc2o1,train,5,0,1,275532
pos,POS-C028143,Cc1nc2ccccc2c(C(=O)O)c1C,train,6,0,1,23066
pos,POS-C028144,Cc1nc2ccccc2c(C)c1C(=O)O,train,8,0,1,23077
pos,POS-C028145,Cc1nc2ccccc2c2nc(NC(=O)c3cnsn3)nn12,train,1,0,1,55000
pos,POS-C028147,Cc1nc2ccccc2cc1C(=O)Nc1ccc(C(F)(F)F)cc1,train,8,0,1,198928
pos,POS-C028148,Cc1nc2ccccc2cc1C(=O)O,train,8,0,1,448765
pos,POS-C028149,Cc1nc2ccccc2n(CC(=O)c2ccc(Cl)cc2)c1=O,train,5,0,1,157334
pos,POS-C028150,Cc1nc2ccccc2n(Cc2c(Cl)cccc2Cl)c1=O,train,8,0,1,460761
pos,POS-C028151,Cc1nc2ccccc2n1C(C(=O)O)C(C)C,train,8,0,1,45429
pos,POS-C028152,Cc1nc2ccccc2n1C1CCN(C(=O)CCCc2ccccc2)C1,train,8,0,1,339307
pos,POS-C028156,Cc1nc2ccccc2n1C1CN(C(=O)Cc2cccnc2)C1,train,8,0,1,211456
pos,POS-C028157,Cc1nc2ccccc2n1C1CN(C(=O)NCC2CCCO2)C1,train,7,0,1,187998
pos,POS-C028158,Cc1nc2ccccc2n1C1CN(C2CCN(CC(F)(F)F)C2=O)C1,train,8,0,1,174491
pos,POS-C028159,Cc1nc2ccccc2n1C1CN(C2Cc3ccccc3C2)C1,train,8,0,1,284767
pos,POS-C028160,Cc1nc2ccccc2n1C1CN(Cc2ccc(OC(F)F)cc2)C1,train,8,0,1,478739
pos,POS-C028161,Cc1nc2ccccc2n1C1CN(Cc2ccc3c(c2)CCO3)C1,train,8,0,1,538939
pos,POS-C028162,Cc1nc2ccccc2n1C1CN(c2cc(=O)n(C)c(=O)[nH]2)C1,train,8,0,1,131877
pos,POS-C028165,Cc1nc2ccccc2n1C1CN(c2ccc3nncn3n2)C1,train,8,0,1,124911
pos,POS-C028167,Cc1nc2ccccc2n1C1CN(c2nc3c(cc2C#N)CCCC3)C1,train,8,0,1,311580
pos,POS-C028168,Cc1nc2ccccc2n1C1CN(c2nc3cccnc3n2C)C1,train,8,0,1,211930
pos,POS-C028169,Cc1nc2ccccc2n1C1CN(c2nc3cnccc3s2)C1,train,8,0,1,162907
pos,POS-C028170,Cc1nc2ccccc2n1C1CN(c2ncc(Cl)cc2Cl)C1,train,8,0,1,119791
pos,POS-C028173,Cc1nc2ccccc2n1CC(=O)NCCCN1CCOCC1,train,8,0,1,471056
pos,POS-C028174,Cc1nc2ccccc2n1CC(O)COc1ccc2c(c1)CCC2,train,8,0,1,287061
pos,POS-C028175,Cc1nc2ccccc2n1CCNC(=O)N1CCC(N2CCNC2=O)CC1,train,8,0,1,269539
pos,POS-C028178,Cc1nc2ccccc2n1Cc1noc(C2(C)CC2)n1,train,7,0,1,93988
pos,POS-C028182,Cc1nc2ccccc2nc1N1CC2CN(c3ccccc3)CC2C1,train,10,0,1,313395
pos,POS-C028184,Cc1nc2ccccc2nc1N1CCCC(NS(=O)(=O)C2CC2)C1,train,16,0,1,188208
pos,POS-C028185,Cc1nc2ccccc2nc1N1CCN(c2ccc(C3CC3)nn2)CC1,train,8,0,1,288013
pos,POS-C028186,Cc1nc2ccccc2nc1N1CCN(c2ncnc3c2CCC3)CC1,train,8,0,1,288005
pos,POS-C028187,Cc1nc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1,train,8,0,1,181164
pos,POS-C028188,Cc1nc2ccccc2nc1N=Nc1ccccc1,train,5,0,1,84280
pos,POS-C028189,Cc1nc2ccccc2nc1OCC(=O)c1ccc(Cl)c(Cl)c1,train,5,0,1,156357
pos,POS-C028190,Cc1nc2ccccc2nc1SCC(=O)NCc1ccccc1,train,5,0,1,207816
pos,POS-C028191,Cc1nc2ccccn2c(=O)c1Cc1nnc(SCc2cc(=O)c3cccc(C)c3[nH]2)n1C,train,5,0,1,364132
pos,POS-C028192,Cc1nc2ccccn2c(=O)c1NC(=O)C(C)Oc1ccccc1F,train,8,0,1,472229
pos,POS-C028194,Cc1nc2ccccn2c1-c1n[nH]c(=S)n1-c1ccccc1,train,6,0,1,119576
pos,POS-C028196,Cc1nc2ccccn2c1-c1nnc2sc(C(C)(C)C)nn12,train,6,0,1,458029
pos,POS-C028198,Cc1nc2ccccn2c1C(=O)N1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1,train,8,0,1,316174
pos,POS-C028200,Cc1nc2ccccn2c1C(=O)NCc1cncc(-c2cccs2)c1,train,6,0,1,532861
pos,POS-C028204,Cc1nc2ccnn2c(C)c1C(=O)O,train,8,0,1,446256
pos,POS-C028206,Cc1nc2ccnn2c(C)c1CCC(=O)O,train,8,0,1,14413
pos,POS-C028208,Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCC(COc3ccncc3Cl)CC1)CS2,train,5,0,1,542704
pos,POS-C028209,Cc1nc2n(c(=O)c1C)C(CC(=O)N1CCN(C)CC1)CS2,train,5,0,1,111063
pos,POS-C028210,Cc1nc2n(c(=O)c1C)C(CC(=O)NCc1ccccn1)CS2,train,8,0,1,135581
pos,POS-C028211,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,train,16,0,1,356767
pos,POS-C028212,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O,train,15,0,1,492708
pos,POS-C028213,Cc1nc2n(n1)CC(C(=O)Nc1ccccc1N(C)C)CC2,train,8,0,1,146275
pos,POS-C028214,Cc1nc2n(n1)CC(C(=O)O)CC2,train,8,0,1,435367
pos,POS-C028216,Cc1nc2n(n1)CC(NC(=O)Cc1ccc(F)cc1)CC2,train,8,0,1,95789
pos,POS-C028219,Cc1nc2n(n1)CC(NC(=O)Nc1cccc(OCC(C)C)c1)CC2,train,8,0,1,233741
pos,POS-C028220,Cc1nc2n(n1)CCCC2NC(=O)C(C)N1CCc2ccccc2C1,train,8,0,1,267547
pos,POS-C028221,Cc1nc2n(n1)CCN(C(=O)NC1CCCOc3cc(F)ccc31)C2,train,8,0,1,179509
pos,POS-C028222,Cc1nc2n(n1)CCN(C(=O)NCc1ccc(C(C)(C)O)cc1)C2,train,5,0,1,191156
pos,POS-C028224,Cc1nc2nc(N3CCC(O)CC3)ccc2c(C)c1Br,train,5,0,1,458563
pos,POS-C028225,Cc1nc2nc(NC(=O)c3ccccc3F)[nH]n2c(=O)c1C,train,13,0,2,57906
pos,POS-C028226,Cc1nc2nc(NC3CN(c4cnccn4)C3)ccc2c(C)c1Br,train,5,0,1,165982
pos,POS-C028228,Cc1nc2nccc(C(=O)N3CCc4ccccc4[C@@H]3c3ccccc3)c2[nH]1,train,8,0,1,349327
pos,POS-C028232,Cc1nc2ncnn2c(C)c1CCC(=O)N1CC(C)(C)C1c1ccccc1,train,8,0,1,320447
pos,POS-C028233,Cc1nc2ncnn2c(N2CC(n3nc(-c4ccncc4)ccc3=O)C2)c1C,train,5,0,1,247602
pos,POS-C028235,Cc1nc2ncnn2c(N2CCC(COc3ccc(F)cn3)C2)c1C,train,8,0,1,175101
pos,POS-C028236,Cc1nc2ncnn2c(N2CCC(N3CCC(O)C3)CC2)c1C,train,8,0,1,521273
pos,POS-C028237,Cc1nc2ncnn2c(N2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1C,train,5,0,1,166493
pos,POS-C028239,Cc1nc2ncnn2cc1C(=O)O,train,5,0,1,432915
pos,POS-C028240,Cc1nc2oc(-c3ccccc3)nc2cc1NC(=O)c1ccoc1,train,12,0,2,199231
pos,POS-C028242,Cc1nc2sc(-c3ccccc3)cc2c(=O)n1/N=C/N(C)C,train,8,0,1,128832
pos,POS-C028243,Cc1nc2sc(C(=O)c3ccc4c(c3)OCO4)c(N)c2c(C)c1C,train,5,0,1,204294
pos,POS-C028244,Cc1nc2sc(C(c3ccccc3Cl)N3CCCC3)c(O)n2n1,train,5,0,1,462262
pos,POS-C028245,Cc1nc2sc(C(c3cccs3)N3CCN(C)CC3)c(O)n2n1,train,13,0,2,104387
pos,POS-C028246,Cc1nc2sc(C)c(C)n2c(=O)c1NC(=O)C1CCCO1,train,16,0,2,69153
pos,POS-C028247,Cc1nc2sc(C)c(C)n2c(=O)c1NC(=O)c1c(F)cccc1Cl,train,8,0,1,118440
pos,POS-C028248,Cc1nc2sc(C)c(C)n2c(=O)c1NC(=O)c1ccccn1,train,4,0,1,88377
pos,POS-C028250,Cc1nc2scc(-c3cccc(NC(=O)COc4ccc(F)cc4F)c3)n2c(=O)c1C,train,6,0,1,328562
pos,POS-C028252,Cc1nc2scc(C)n2c(=O)c1NC(=O)Cc1ccc(F)cc1,train,8,0,1,120749
pos,POS-C028253,Cc1nc2scc(C)n2c(=O)c1NC(=O)c1ccc(Cl)cc1,train,5,0,1,456019
pos,POS-C028256,Cc1nc2sccn2c1C(=O)N/N=C/c1ccc(C(C)C)cc1,train,8,0,1,172816
pos,POS-C028257,Cc1nc2sccn2c1C(=O)O,train,7,0,1,432883
pos,POS-C028258,Cc1nc2sccn2c1CNC1CCOCC1,train,8,0,1,30556
pos,POS-C028260,Cc1ncc(-c2ccc(NS(=O)(=O)c3ccccc3C)cc2)o1,train,8,0,1,466498
pos,POS-C028262,Cc1ncc(-c2csc(N=C(N)N)n2)[nH]1,train,8,0,1,435209
pos,POS-C028263,Cc1ncc(C(=O)N2CCC(Cc3ccccc3)C2)c(C)n1,train,8,0,1,220735
pos,POS-C028264,Cc1ncc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]1,train,8,0,1,130360
pos,POS-C028265,Cc1ncc(C(=O)N2CCc3occc3C2C(=O)O)[nH]1,train,5,0,1,40526
pos,POS-C028266,Cc1ncc(C(=O)NC2(CC(N)=O)CCC2)c(C)n1,train,8,0,1,49230
pos,POS-C028267,Cc1ncc(C(=O)NC2(c3cccc(F)c3)CCOCC2)[nH]1,train,10,0,1,134176
pos,POS-C028268,Cc1ncc(C(=O)NC2CCCN(CC(F)(F)F)C2)c(C)n1,train,8,0,1,73115
pos,POS-C028272,Cc1ncc(C(=O)Nc2ccc(Cn3cncn3)cc2)c(C2CC2)n1,train,5,0,1,211980
pos,POS-C028275,Cc1ncc(C(=O)O)n1C,train,8,0,1,430527
pos,POS-C028276,Cc1ncc(C(=O)Oc2ccc(-c3ncn(C)n3)cc2)c(C(C)C)n1,train,8,0,1,214956
pos,POS-C028279,Cc1ncc(CC(=O)O)s1,train,7,0,1,430207
pos,POS-C028281,Cc1ncc(CN(C)C(C(=O)O)c2ccccc2F)s1,train,5,0,1,63768
pos,POS-C028282,Cc1ncc(CN2CC=C(c3ccccc3)CC2)c(N)n1,train,8,0,1,180661
pos,POS-C028283,Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,train,10,0,1,441588
pos,POS-C028284,Cc1ncc(CNC(=O)NC(C)c2cnn(C)c2C)s1,train,5,0,1,50634
pos,POS-C028286,Cc1ncc(CNc2ccc(Cl)cc2C(=O)N2CCCC2)s1,train,8,0,1,133428
pos,POS-C028287,Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O,train,8,0,1,62077
pos,POS-C028288,Cc1ncc(CO)c(C(=O)O)c1O,train,5,0,1,439276
pos,POS-C028290,Cc1ncc(CO)c(CN)c1O,train,5,0,1,558655
pos,POS-C028291,Cc1ncc(CO)c(CO)c1O,train,18,0,1,435638
pos,POS-C028293,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,train,5,0,1,435217
pos,POS-C028294,Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O,train,5,0,1,546505
pos,POS-C028296,Cc1ncc(Cl)cc1NCc1ccc(C(=O)NC(CC2CCCC2)C(=O)NC2CC2)s1,train,16,0,2,358525
pos,POS-C028298,Cc1ncc(NC(=O)C(=O)N[C@H]2C[C@H]3CC(CO)C[C@H]32)s1,train,8,0,1,73699
pos,POS-C028301,Cc1ncc(NC(=O)NC2c3ccccc3-c3ccccc32)c(-c2ccccc2)n1,train,5,0,1,373684
pos,POS-C028302,Cc1ncc(NC(=O)N[C@H]2CCC[C@H]2Oc2cnn(C)c2)cn1,train,8,0,1,107261
pos,POS-C028304,Cc1ncc(NC(=O)c2ccc3nc(C(C)(C)C)cn3n2)s1,train,5,0,1,97536
pos,POS-C028305,Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(N2CCOCC2)c1,train,6,0,1,398581
pos,POS-C028306,Cc1ncc(NS(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)c(C2CC2)n1,train,8,0,1,219266
pos,POS-C028308,Cc1ncc(S(=O)(=O)N(C)CC(=O)O)s1,train,5,0,1,431217
pos,POS-C028309,Cc1ncc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)s1,train,5,0,1,51304
pos,POS-C028310,Cc1ncc(S(=O)(=O)NCc2nncn2C)cc1C(=O)O,train,5,0,1,14568
pos,POS-C028312,Cc1ncc([N+](=O)[O-])n1C,train,16,0,1,427750
pos,POS-C028313,Cc1ncc([N+](=O)[O-])n1CC(C)O,train,10,0,1,431372
pos,POS-C028314,Cc1ncc([N+](=O)[O-])n1CC(O)CCl,train,8,0,1,431186
pos,POS-C028315,Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCOCC1,train,13,0,1,18574
pos,POS-C028316,Cc1ncc([N+](=O)[O-])n1CCO,train,10,0,1,431046
pos,POS-C028317,Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl,train,5,0,1,41192
pos,POS-C028318,Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1,train,13,0,1,40531
pos,POS-C028320,Cc1ncc([N+](=O)[O-])n1C[C@@H](CN1CCOCC1)OP(=O)(O)O,train,12,0,1,18769
pos,POS-C028321,Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl,train,13,0,1,431169
pos,POS-C028322,Cc1ncc([N+](=O)[O-])n1C[C@H](O)CN1CCOCC1,train,13,0,1,18579
pos,POS-C028323,Cc1ncc2c(n1)CCC(NS(=O)(=O)c1cccc(C(=O)O)c1)C2,train,5,0,1,131354
pos,POS-C028324,Cc1ncc2c(n1)CCCC2NC(=O)Cc1ccco1,train,7,0,1,96281
pos,POS-C028326,Cc1ncc2ccc(C(=O)O)cn12,train,8,0,1,445278
pos,POS-C028328,Cc1nccc(C(=O)N2CCN3CCCCC3C2)n1,train,5,0,1,75656
pos,POS-C028332,Cc1nccc(CNC(=O)N2CCCCCC2c2ccncc2)n1,train,8,0,1,228980
pos,POS-C028335,Cc1nccc(N2CCN(C(=O)NC3CCCN(c4ccccc4)C3)CC2)n1,train,8,0,1,324461
pos,POS-C028336,Cc1nccc(N2CCN(C(=O)[C@H]3CCCC(=O)N3)CC2)n1,train,8,0,1,109083
pos,POS-C028337,Cc1nccc(N2CCN(C(=O)c3cncn3C)CC2)n1,train,8,0,1,72551
pos,POS-C028339,Cc1nccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)n1,train,8,0,1,181499
pos,POS-C028340,Cc1nccc(N2CCN(c3cc(-c4ccccc4)ncn3)CC2)n1,train,8,0,1,254366
pos,POS-C028341,Cc1nccc(N2CCNCC2)n1,train,8,0,1,442543
pos,POS-C028342,Cc1nccc(NC(=O)N2CCC(c3cnn(C)c3)CC2)n1,train,8,0,1,107186
pos,POS-C028344,Cc1nccc(NC(=O)N2CCCC(O)(C(F)(F)F)CC2)n1,train,8,0,1,46704
pos,POS-C028345,Cc1nccc(NC(=O)N2CCCN(CC(F)(F)F)CC2)n1,train,8,0,1,48629
pos,POS-C028347,Cc1nccc(NC2CCN(C(=O)C(C)C)CC2)n1,train,8,0,1,78005
pos,POS-C028348,Cc1nccc(NC2CCN(c3ccc(Cl)cc3)C2)n1,train,8,0,1,95229
pos,POS-C028349,Cc1nccc(NCc2nnc3ccc(N4CCCC4)nn23)n1,train,16,0,1,101449
pos,POS-C028351,Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)c2cc(C)on2)n1,train,7,0,1,104013
pos,POS-C028352,Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)c2ccc(Cl)cc2)n1,train,5,0,1,174217
pos,POS-C028353,Cc1nccc(OC2CCCN(C(=O)Cc3ccsc3)C2)n1,train,5,0,1,138087
pos,POS-C028355,Cc1nccc(OC2CCN(C(=O)CCC(=O)c3ccccc3)C2)n1,train,8,0,1,256415
pos,POS-C028358,Cc1nccc(OC2CCN(C(=O)Nc3ccc4c(c3)OCO4)C2)n1,train,8,0,1,172751
pos,POS-C028359,Cc1nccc(OC2CCN(C(=O)c3c(F)cccc3Cl)C2)n1,train,8,0,1,122453
pos,POS-C028365,Cc1ncccc1C(=O)NCC(=O)NC1CCCCC1,train,8,0,1,108238
pos,POS-C028366,Cc1ncccc1C(=O)NCC1CCN(S(C)(=O)=O)CC1,train,8,0,1,76869
pos,POS-C028367,Cc1ncccc1CC(=O)O,train,8,0,1,438853
pos,POS-C028368,Cc1ncccc1CNC(=O)N1CCC(N2CCCNC2=O)CC1,train,8,0,1,194973
pos,POS-C028370,Cc1nccn1-c1cc(C(=O)O)c2ccccc2n1,train,7,0,1,56630
pos,POS-C028372,Cc1nccn1-c1cc(N2CCN(CCc3ccccc3)CC2)ncn1,train,6,0,1,293485
pos,POS-C028373,Cc1nccn1-c1cc(NC(c2ccccc2)c2ccccc2)ncn1,train,6,0,1,486103
pos,POS-C028374,Cc1nccn1-c1cc(NCCNC(=O)c2ccco2)ncn1,train,8,0,1,457976
pos,POS-C028376,Cc1nccn1-c1cc(NCc2ccnc(N3CCCC3)c2)ncn1,train,6,0,1,222484
pos,POS-C028377,Cc1nccn1-c1cc(Nc2ccc(OC(F)F)cc2)ncn1,train,15,0,2,85528
pos,POS-C028379,Cc1nccn1-c1ccc(CNC(=O)c2cccnc2)cn1,train,7,0,1,124660
pos,POS-C028380,Cc1nccn1-c1ccc(F)cc1CNC(=O)N1CCCC1,train,8,0,1,137466
pos,POS-C028381,Cc1nccn1-c1ccc(N2CCN(S(C)(=O)=O)CC2)nn1,train,6,0,1,452415
pos,POS-C028386,Cc1nccn1CC1CCCN1C(=O)CC1(CN)CCCCC1,train,5,0,1,237790
pos,POS-C028387,Cc1nccn1CC1CCCN1C(=O)c1ccc2c(c1)ncn2C,train,8,0,1,221923
pos,POS-C028388,Cc1nccn1CC1CCN(C(=O)Nc2cccs2)CC1,train,8,0,1,107120
pos,POS-C028391,Cc1nccn1CC1CN(C(=O)CCc2ccccc2F)C1,train,8,0,1,179220
pos,POS-C028392,Cc1nccn1CC1CN(C(=O)Cc2cccc(C(F)(F)F)c2)C1,train,8,0,1,170786
pos,POS-C028393,Cc1nccn1CC1CN(C(=O)c2cccc(Oc3ccc(F)cc3)c2)C1,train,8,0,1,308164
pos,POS-C028394,Cc1nccn1CC1CN(C(=O)c2cncc(Br)c2)C1,train,5,0,1,62748
pos,POS-C028395,Cc1nccn1CC1CN(Cc2ccc(Cl)cc2Cl)C1,train,8,0,1,94922
pos,POS-C028396,Cc1nccn1CC1CN(Cc2ccc(OC(F)(F)F)cc2)C1,train,8,0,1,133994
pos,POS-C028397,Cc1nccn1CC1CN(Cc2ccccc2Br)C1,train,8,0,1,98018
pos,POS-C028398,Cc1nccn1CC1CN(S(=O)(=O)c2cc(F)cc(F)c2)C1,train,8,0,1,63305
pos,POS-C028401,Cc1nccn1CC1CN(c2ncc(C(F)(F)F)cc2Cl)C1,train,8,0,1,60362
pos,POS-C028403,Cc1nccn1CC1CN(c2ncnc3ccc(Cl)cc23)C1,train,5,0,1,125820
pos,POS-C028404,Cc1nccn1CC1CN(c2ncnc3sc4c(c23)CCC4)C1,train,8,0,1,177735
pos,POS-C028406,Cc1nccn1CCCC(=O)N1CCC(CN2CCCC2)CC1,train,5,0,1,237769
pos,POS-C028408,Cc1ncn(-c2ccc(NC(=O)c3cc(-c4ccccn4)n[nH]3)cc2)c1C,train,8,0,1,278483
pos,POS-C028409,Cc1ncn(C)c1C(=O)O,train,8,0,1,430435
pos,POS-C028410,Cc1ncn(CC(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(=O)c1C,train,5,0,1,293741
pos,POS-C028412,Cc1ncn(CC(=O)NCC2COc3ccccc32)c(=O)c1C,train,8,0,1,175822
pos,POS-C028413,Cc1ncn(CC(=O)NCCn2nc(C3CC3)ccc2=O)c(=O)c1C,train,8,0,1,525850
pos,POS-C028414,Cc1ncn(CC(=O)NCc2ccc(-c3cccnc3)nc2)c(=O)c1C,train,8,0,1,250258
pos,POS-C028417,Cc1ncn(CC2CCN(C(=O)CC3CCCC3)CC2)c(=O)c1C,train,8,0,1,271893
pos,POS-C028419,Cc1ncnc(C(=O)N2CCC(Cc3ccccc3)CC2)c1C,train,8,0,1,261847
pos,POS-C028421,Cc1ncnc(C(=O)NCc2ccc(Cl)cc2Cl)c1C,train,5,0,1,58684
pos,POS-C028422,Cc1ncnc(C(=O)NCc2ccc(N3CCOCC3)nc2)c1C,train,8,0,1,184771
pos,POS-C028424,Cc1ncnc(C(=O)Nc2ccc(OCc3ccccc3)cc2)c1C,train,8,0,1,280068
pos,POS-C028425,Cc1ncnc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)c1C,train,13,0,2,117292
pos,POS-C028426,Cc1ncnc(C(=O)Nc2nc(-c3ccccn3)cs2)c1C,train,5,0,1,86292
pos,POS-C028428,Cc1ncnc(N2C3CCC2CC(n2cc(Cl)cn2)C3)c1C,train,7,0,1,141437
pos,POS-C028430,Cc1ncnc(N2CC3CN(C(=O)C4CCOCC4)CC3C2)c1C,train,5,0,1,235196
pos,POS-C028432,Cc1ncnc(N2CC3CN(c4cc(=O)n(C)c(=O)[nH]4)CC3C2)c1C,train,8,0,1,189146
pos,POS-C028435,Cc1ncnc(N2CCC(Oc3ccncc3Br)C2)c1C,train,9,0,1,458138
pos,POS-C028437,Cc1ncnc(N2CCN(C(=O)C3(c4ccc(F)cc4)CC3)CC2)c1F,train,8,0,1,251600
pos,POS-C028438,Cc1ncnc(N2CCN(C(=O)CC3CSc4ncc(C)c(=O)n43)CC2)c1F,train,5,0,1,220717
pos,POS-C028439,Cc1ncnc(N2CCN(C(=O)COCc3ccccc3)CC2)c1F,train,8,0,1,220654
pos,POS-C028441,Cc1ncnc(N2CCN(C(=O)COc3cccc4c3OC(C)(C)C4)CC2)c1F,train,8,0,1,319665
pos,POS-C028443,Cc1ncnc(N2CCN(C(=O)Cn3ccc4ccccc43)CC2)c1F,train,8,0,1,252020
pos,POS-C028444,Cc1ncnc(N2CCN(C(=O)NC3CCCCC3)CC2)c1F,train,8,0,1,520903
pos,POS-C028447,Cc1ncnc(N2CCN(C(=O)c3c(F)cccc3F)CC2)c1F,train,8,0,1,123261
pos,POS-C028448,Cc1ncnc(N2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)c1F,train,8,0,1,137582
pos,POS-C028450,Cc1ncnc(N2CCN(C(=O)c3ccc(=O)n(C)n3)CC2)c1F,train,5,0,1,513711
pos,POS-C028451,Cc1ncnc(N2CCN(C(=O)c3cnccn3)CC2)c1F,train,8,0,1,63866
pos,POS-C028453,Cc1ncnc(N2CCN(C(=O)c3onc4c3CCCC4)CC2)c1F,train,5,0,1,179525
pos,POS-C028454,Cc1ncnc(N2CCN(Cc3c4c(nn3C)CCC4)CC2)c1F,train,8,0,1,189744
pos,POS-C028455,Cc1ncnc(N2CCN(Cc3nc(C(C)C)no3)CC2)c1F,train,8,0,1,108098
pos,POS-C028456,Cc1ncnc(N2CCN(S(=O)(=O)c3cnn(C)c3)CC2)c1F,train,5,0,1,46810
pos,POS-C028459,Cc1ncnc(N2CCN(c3nc4ccccc4[nH]3)CC2)c1F,train,8,0,1,130695
pos,POS-C028460,Cc1ncnc(N2CCN(c3nc4ccccc4o3)CC2)c1C,train,8,0,1,177019
pos,POS-C028461,Cc1ncnc(N2CCN(c3ncnc4[nH]ncc34)CC2)c1C,train,5,0,1,101444
pos,POS-C028462,Cc1ncnc(N2CCN(c3ncnc4c3cnn4C)CC2)c1F,train,5,0,1,95983
pos,POS-C028463,Cc1ncnc(OCC2CCN(C(=O)C3CCC(=O)NC3)CC2)c1C,train,8,0,1,235402
pos,POS-C028464,Cc1ncnc(OCC2CCN(C(=O)Cn3cncn3)CC2)c1C,train,13,0,2,149755
pos,POS-C028466,Cc1ncncc1C(=O)N1CCN(c2ncccc2C(N)=O)CC1,train,5,0,1,136127
pos,POS-C028467,Cc1ncoc1-c1nnc(SCCCN2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3F)C2)n1C,train,8,0,1,335656
pos,POS-C028468,Cc1ncsc1-c1c[nH]cc1C(=O)O,train,8,0,1,445634
pos,POS-C028469,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2)cc1,train,13,0,2,137941
pos,POS-C028470,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,5,0,1,497041
pos,POS-C028471,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,8,0,1,388487
pos,POS-C028472,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOc2ccc(-c3cc(Nc4ccc(OC(F)(F)F)cc4)ncn3)cc2)C(C)(C)C)cc1,train,8,0,1,421561
pos,POS-C028474,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)N2Cc3ccccc3C2=O)cc1,train,8,0,1,402827
pos,POS-C028475,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1,train,5,0,1,345182
pos,POS-C028476,Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](N)C(C)(C)C)cc1,train,5,0,1,360155
pos,POS-C028477,Cc1ncsc1-c1nc2ccccc2n1CC(=O)O,train,6,0,1,506756
pos,POS-C028480,Cc1ncsc1C(=O)N1CCCC(COc2ncccn2)C1,train,5,0,1,100401
pos,POS-C028481,Cc1ncsc1C(=O)N1CCCC(Oc2nccnc2N(C)C)C1,train,5,0,1,520264
pos,POS-C028482,Cc1ncsc1C(=O)N1CCCCC1C(=O)O,train,8,0,1,15881
pos,POS-C028487,Cc1ncsc1CCC(=O)O,train,8,0,1,434553
pos,POS-C028488,Cc1ncsc1CCCl,train,10,0,1,501006
pos,POS-C028489,Cc1ncsc1CCS(=O)(=O)NC(=O)C(C)C(C)(F)F,train,8,0,1,17171
pos,POS-C028490,Cc1ncsc1CN1CC(Oc2ccnc(C(F)(F)F)c2)C1,train,8,0,1,61056
pos,POS-C028491,Cc1ncsc1CN1CCC(COc2ccc(F)cn2)C1,train,8,0,1,98901
pos,POS-C028492,Cc1ncsc1CN1CCCCC1c1nncn1-c1ccccc1,train,13,0,2,222427
pos,POS-C028493,Cc1ncsc1CNC(=O)C1CCNC(=O)C1,train,8,0,1,16323
pos,POS-C028494,Cc1nn(-c2cc(C)c3ccccc3n2)c2c1C1C(C2)C1(C)C,train,16,0,2,284745
pos,POS-C028495,Cc1nn(-c2ccc(Br)cc2)c2c(=O)ccccc12,train,5,0,1,81942
pos,POS-C028498,Cc1nn(-c2ccc(Cl)cc2)c(NC(=O)C(C)Cc2c(C)nn(C)c2C)c1C,train,8,0,1,321310
pos,POS-C028499,Cc1nn(-c2ccc(Cl)cc2)cc1C(=O)O,train,8,0,1,20553
pos,POS-C028501,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)N1CC(=O)N(C)C(C)C1,train,8,0,1,220622
pos,POS-C028502,Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)O,train,8,0,1,449106
pos,POS-C028503,Cc1nn(-c2ccc(F)cc2)c(C)c1CC(=O)O,train,8,0,1,40122
pos,POS-C028504,Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCN(C)CC2)CC1,train,8,0,1,344956
pos,POS-C028505,Cc1nn(-c2ccc(F)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)Nc2ccccc2F)CC1,train,8,0,1,353253
pos,POS-C028507,Cc1nn(-c2ccc(F)cc2)cc1CNC(=O)NC1CCN2CCCCC12,train,8,0,1,296338
pos,POS-C028508,Cc1nn(-c2ccc(F)cc2F)c(C)c1C(=O)O,train,8,0,1,21728
pos,POS-C028509,Cc1nn(-c2ccc(F)cc2F)c(C)c1CC(=O)O,train,7,0,1,37956
pos,POS-C028510,Cc1nn(-c2ccc(N3CCN(C(=O)c4ccc(Br)o4)CC3)nn2)c(C)c1C,train,8,0,1,254719
pos,POS-C028511,Cc1nn(-c2ccc(NS(C)(=O)=O)cc2)c(=O)c2ccccc12,train,8,0,1,516412
pos,POS-C028513,Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1,train,4,0,1,496063
pos,POS-C028514,Cc1nn(-c2cccc(C(F)(F)F)c2)c2sc(C(=O)NCC3CNC(=O)O3)cc12,train,5,0,1,201734
pos,POS-C028516,Cc1nn(-c2cccc(F)c2)c(C(F)F)c1C(=O)O,train,8,0,1,35049
pos,POS-C028517,Cc1nn(-c2cccc(F)c2)cc1C(=O)O,train,8,0,1,505032
pos,POS-C028519,Cc1nn(-c2ccccc2)c(C(F)F)c1C(=O)O,train,8,0,1,21720
pos,POS-C028521,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)C1CCCCC1,train,8,0,1,264881
pos,POS-C028523,Cc1nn(-c2ccccc2)c(C)c1C(=O)O,train,8,0,1,24075
pos,POS-C028524,Cc1nn(-c2ccccc2)c(C)c1CC(=O)NC(C)C,train,8,0,1,145286
pos,POS-C028525,Cc1nn(-c2ccccc2)c(C)c1CC(=O)O,train,8,0,1,42012
pos,POS-C028526,Cc1nn(-c2ccccc2)c(C)c1CN1CCN(c2ccccn2)CC1,train,5,0,1,320379
pos,POS-C028527,Cc1nn(-c2ccccc2)c(C)c1NC(=O)NCC1CCCO1,train,8,0,1,187669
pos,POS-C028530,Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2ccccc2)CC1,train,8,0,1,380042
pos,POS-C028531,Cc1nn(-c2ccccc2)c2[nH]c(=O)c(C#N)c(-c3cccs3)c12,train,5,0,1,471834
pos,POS-C028532,Cc1nn(-c2ccccc2)c2[nH]cc(C(=O)NCc3ccco3)c(=O)c12,train,5,0,1,242150
pos,POS-C028533,Cc1nn(-c2ccccc2)c2c1-c1sc(C(=O)N3CCN(c4ccccn4)CC3)cc1CC2,train,6,0,1,384781
pos,POS-C028534,Cc1nn(-c2ccccc2)c2nc(C(=O)N3CCC(C4C(=O)Nc5ccccc54)CC3)ccc12,train,8,0,1,391467
pos,POS-C028536,Cc1nn(-c2ccccc2)c2ncc(C(=O)N3CCOCC34CC4)cc12,train,5,0,1,283034
pos,POS-C028537,Cc1nn(-c2ccccc2)c2ncc(C(=O)O)cc12,train,8,0,1,56650
pos,POS-C028540,Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc12,train,5,0,1,363196
pos,POS-C028541,Cc1nn(-c2ccccc2)cc1C(=O)Nc1cnn(C(F)F)c1,train,5,0,1,85509
pos,POS-C028542,Cc1nn(-c2ccccc2)cc1C(=O)O,train,8,0,1,503846
pos,POS-C028546,Cc1nn(-c2ccccc2Cl)c(C(F)F)c1C(=O)O,train,8,0,1,506526
pos,POS-C028547,Cc1nn(-c2ccccc2F)c(C)c1CC(=O)O,train,7,0,1,40138
pos,POS-C028548,Cc1nn(-c2ccccn2)c(C)c1CC(=O)O,train,8,0,1,25424
pos,POS-C028549,Cc1nn(-c2ccccn2)c(C)c1CCNC(=O)CCc1ccccc1,train,8,0,1,318164
pos,POS-C028550,Cc1nn(-c2ccccn2)c(C)c1CCNC(=O)c1ccncc1,train,8,0,1,214620
pos,POS-C028551,Cc1nn(-c2ccccn2)c(C)c1CNCC1CCCO1,train,5,0,1,148798
pos,POS-C028553,Cc1nn(-c2nc(=O)c(C)c(C)[nH]2)c(C)c1CCC(=O)NCc1c(F)cccc1F,train,8,0,1,315204
pos,POS-C028554,Cc1nn(-c2nc(CC(=O)Nc3nc(-c4ccccc4)cs3)cs2)c(C)c1Cl,train,5,0,1,241016
pos,POS-C028556,Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12,train,8,0,1,490046
pos,POS-C028558,Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(c1ccc(F)cc1Cl)CC(=O)N2,train,6,0,1,198750
pos,POS-C028559,Cc1nn(-c2ncnc3sc4c(c23)CCCCC4)c(N)c1C#N,train,5,0,1,128968
pos,POS-C028560,Cc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccc(Br)cc1,train,5,0,1,158477
pos,POS-C028561,Cc1nn(C(=O)c2nn(C)cc2Cl)c(C)c1Br,train,5,0,1,446667
pos,POS-C028562,Cc1nn(C(C)(C)C)c(C)c1C(=O)O,train,8,0,1,503195
pos,POS-C028563,Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3ccc4c(c3)OCC(=O)N4C)c12,train,7,0,1,369578
pos,POS-C028564,Cc1nn(C(C)(C)C)cc1C(=O)O,train,9,0,1,442366
pos,POS-C028565,Cc1nn(C(C)C(=O)O)c(C)c1Cl,train,8,0,1,435237
pos,POS-C028566,Cc1nn(C(C)C(=O)O)cc1Cl,train,8,0,1,434140
pos,POS-C028567,Cc1nn(C(C)C)c(C)c1CC(=O)O,train,8,0,1,503161
pos,POS-C028569,Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CC2(CCOCC2)C1C1CC1,train,8,0,1,237383
pos,POS-C028571,Cc1nn(C(C)C)c(C)c1S(=O)(=O)NCC(OCCO)c1cccs1,train,5,0,1,153658
pos,POS-C028572,Cc1nn(C(C)C)cc1C(=O)O,train,8,0,1,558467
pos,POS-C028574,Cc1nn(C(C)CC(=O)O)c(C)c1C,train,8,0,1,503208
pos,POS-C028575,Cc1nn(C(C)c2ccccc2)c2c1C(c1ccccc1)SCC(=O)N2,train,5,0,1,311490
pos,POS-C028578,Cc1nn(C(F)F)c(C)c1CC(=O)O,train,8,0,1,501471
pos,POS-C028579,Cc1nn(C)c(-n2cccn2)c1C(=O)N[C@@H]1CCC[C@H]1N(C)C,train,8,0,1,521213
pos,POS-C028580,Cc1nn(C)c(-n2cccn2)c1C(=O)O,train,8,0,1,439614
pos,POS-C028582,Cc1nn(C)c(-n2cncn2)c1C(=O)O,train,8,0,1,438826
pos,POS-C028583,Cc1nn(C)c(=O)c(C(=O)N2CC(C)SC(C)C2)c1C,train,8,0,1,511304
pos,POS-C028585,Cc1nn(C)c(=O)c(C(=O)N2CCc3cccc(F)c32)c1C,train,8,0,1,126436
pos,POS-C028588,Cc1nn(C)c(C(=O)N/N=C/c2cccc3ccccc23)c1Cl,train,5,0,1,161388
pos,POS-C028589,Cc1nn(C)c(C(=O)N/N=C/c2cccnc2)c1Br,train,5,0,1,449197
pos,POS-C028590,Cc1nn(C)c(C(=O)NCc2cnn(C)c2)c1Br,train,5,0,1,504518
pos,POS-C028593,Cc1nn(C)c(C(=O)NNC(=S)NCc2ccccc2)c1Cl,train,5,0,1,65477
pos,POS-C028595,Cc1nn(C)c(C)c1-c1cc(C(=O)N2CCOC(c3ccccc3)C2)[nH]n1,train,8,0,1,290447
pos,POS-C028596,Cc1nn(C)c(C)c1-c1cc(C(=O)NCC(F)(F)F)[nH]n1,train,8,0,1,26468
pos,POS-C028597,Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,train,10,0,2,463293
pos,POS-C028598,Cc1nn(C)c(C)c1/C=N/NC(=O)c1nc2nc(-c3ccc(Cl)cc3)cc(C)n2n1,train,5,0,1,279341
pos,POS-C028599,Cc1nn(C)c(C)c1C(=O)N(CCC(=O)O)Cc1ccc(F)c(F)c1,train,8,0,1,174315
pos,POS-C028600,Cc1nn(C)c(C)c1C(=O)N1CC(n2cnc3ccccc32)C1,train,5,0,1,177035
pos,POS-C028602,Cc1nn(C)c(C)c1C(=O)N1CCOc2ccccc2C1C(=O)O,train,5,0,1,176277
pos,POS-C028603,Cc1nn(C)c(C)c1C(=O)N1CCSC(c2cccs2)CC1,train,8,0,1,146208
pos,POS-C028604,Cc1nn(C)c(C)c1C(=O)NC(C(=O)O)c1ccccc1F,train,8,0,1,92884
pos,POS-C028605,Cc1nn(C)c(C)c1C(=O)NC(CC(=O)O)c1cccc(Cl)c1,train,5,0,1,462437
pos,POS-C028609,Cc1nn(C)c(C)c1C(=O)NCC1(N2CCOCC2)CCC1,train,8,0,1,465202
pos,POS-C028610,Cc1nn(C)c(C)c1C(=O)NCC1(c2ccsc2)CCOCC1,train,5,0,1,189901
pos,POS-C028612,Cc1nn(C)c(C)c1C(=O)NCCc1nc(C(=O)O)cs1,train,5,0,1,46059
pos,POS-C028613,Cc1nn(C)c(C)c1C(=O)NCc1ccc(-c2ccoc2)nc1,train,16,0,2,172059
pos,POS-C028614,Cc1nn(C)c(C)c1C(=O)NCc1cccc(N(C)C)n1,train,13,0,1,109005
pos,POS-C028615,Cc1nn(C)c(C)c1C(=O)NCc1cncc(-c2cccs2)c1,train,8,0,1,172909
pos,POS-C028617,Cc1nn(C)c(C)c1C(=O)Nc1ccc(C(=O)NCC(=O)O)cc1,train,5,0,1,135997
pos,POS-C028620,Cc1nn(C)c(C)c1C(=O)O,train,5,0,1,557980
pos,POS-C028621,Cc1nn(C)c(C)c1C(C)C(=O)N1CCS(=O)(=O)CC1,train,8,0,1,52062
pos,POS-C028622,Cc1nn(C)c(C)c1C(C)C(=O)NCc1cccnc1,train,8,0,1,514491
pos,POS-C028623,Cc1nn(C)c(C)c1C(C)C(=O)O,train,8,0,1,442351
pos,POS-C028627,Cc1nn(C)c(C)c1CC(C)c1nc(-c2cnccn2)no1,train,8,0,1,101327
pos,POS-C028628,Cc1nn(C)c(C)c1CCC(=O)N1CCCC1C(=O)O,train,8,0,1,76801
pos,POS-C028629,Cc1nn(C)c(C)c1CCC(=O)NCc1ccc(-n2ccnc2)nc1,train,8,0,1,226190
pos,POS-C028630,Cc1nn(C)c(C)c1CCCN(C)C(=O)COc1ccc(NC(=O)C2CC2)cn1,train,8,0,1,325402
pos,POS-C028631,Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1,train,8,0,1,549541
pos,POS-C028632,Cc1nn(C)c(C)c1CN(C)S(=O)(=O)c1cccc2cccnc12,train,5,0,1,524943
pos,POS-C028635,Cc1nn(C)c(C)c1CNS(=O)(=O)c1ccnn1C,train,8,0,1,18144
pos,POS-C028637,Cc1nn(C)c(C)c1NC(=O)NCc1cccnc1,train,8,0,1,47360
pos,POS-C028638,Cc1nn(C)c(C)c1NS(=O)(=O)c1cn(C)c(C)n1,train,8,0,1,18128
pos,POS-C028641,Cc1nn(C)c(C)c1S(=O)(=O)N(C)CC(=O)O,train,5,0,1,442730
pos,POS-C028645,Cc1nn(C)c(C)c1S(=O)(=O)N1CC(Cn2ccnc2)C1,train,13,0,1,50571
pos,POS-C028646,Cc1nn(C)c(C)c1S(=O)(=O)N1CC(n2nc(-c3ccccc3)ccc2=O)C1,train,8,0,1,257400
pos,POS-C028647,Cc1nn(C)c(C)c1S(=O)(=O)N1CC2(CC(c3ccccc3)C2)C1,train,8,0,1,227861
pos,POS-C028649,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2ccc3nnc(C4CC4)n3n2)C1,train,8,0,1,267912
pos,POS-C028651,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(Oc2ccccn2)C1,train,8,0,1,106776
pos,POS-C028652,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2ccc(O)cc2)CC1,train,5,0,1,190340
pos,POS-C028653,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(c2ccsc2)CC1,train,8,0,1,108527
pos,POS-C028655,Cc1nn(C)c(C)c1S(=O)(=O)N1CCCc2cc(F)c(F)cc21,train,8,0,1,95470
pos,POS-C028658,Cc1nn(C)c(C)c1S(=O)(=O)NCC(C)(O)c1cccs1,train,5,0,1,50367
pos,POS-C028662,Cc1nn(C)c(NC(=O)NCc2cc(F)c(F)c(F)c2)c1-c1ccccc1,train,8,0,1,532968
pos,POS-C028663,Cc1nn(C)c2[nH]c(=O)c(CCC(=O)NCC(=O)N3CCCCC3)c(C)c12,train,8,0,1,536530
pos,POS-C028665,Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCOC4(CCc5ccccc54)C3)c12,train,6,0,1,496713
pos,POS-C028666,Cc1nn(C)c2nc(-c3ccccc3)cc(C(=O)N3CCn4c(nnc4C(F)F)C3)c12,train,8,0,1,306615
pos,POS-C028667,Cc1nn(C)c2nc(-c3cccs3)cc(C(=O)NCc3ccccc3Cn3cncn3)c12,train,8,0,1,350340
pos,POS-C028668,Cc1nn(C)c2nc(C(=O)O)ccc12,train,8,0,1,446377
pos,POS-C028670,Cc1nn(C)c2nc(N3CCC(O)CC3)cc(Cl)c12,train,6,0,1,508043
pos,POS-C028671,Cc1nn(C)c2nc(NCC3CCC3)c(C#N)cc12,train,8,0,1,69598
pos,POS-C028672,Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12,train,5,0,1,173872
pos,POS-C028673,Cc1nn(C)c2ncc(C(=O)N3CCCC(CC(=O)O)C3)cc12,train,8,0,1,143663
pos,POS-C028674,Cc1nn(C)c2ncc(C(=O)Nc3cc(C(C)C)[nH]n3)cc12,train,8,0,1,101335
pos,POS-C028675,Cc1nn(C)c2ncc(C(=O)O)cc12,train,8,0,1,446338
pos,POS-C028676,Cc1nn(C)c2ncc(NC(=O)N3CCOC4(CCOC4)C3)cc12,train,8,0,1,146757
pos,POS-C028678,Cc1nn(C)c2ncc(NC(=O)[C@H]3CC3(C)C)cc12,train,8,0,1,71989
pos,POS-C028684,Cc1nn(C)cc1/C=N/NC(=O)c1cc(Cl)ccc1Cl,train,5,0,1,451172
pos,POS-C028686,Cc1nn(C)cc1/C=N/NC(=O)c1csc2c1CCCC2,train,7,0,1,101273
pos,POS-C028687,Cc1nn(C)cc1C(=O)NCCc1nc(-c2ccc(Cl)cc2)n[nH]1,train,5,0,1,129952
pos,POS-C028689,Cc1nn(C)cc1C(=O)O,train,8,0,1,430458
pos,POS-C028690,Cc1nn(C)cc1C(C)NS(=O)(=O)N1CCOCC1,train,8,0,1,504754
pos,POS-C028691,Cc1nn(C)cc1CC(=O)Nc1cn(C)nc1-c1ccco1,train,8,0,1,97349
pos,POS-C028692,Cc1nn(C)cc1CC(=O)O,train,9,0,1,557955
pos,POS-C028693,Cc1nn(C)cc1CCC(=O)N1CCc2occc2C1C(=O)O,train,8,0,1,139095
pos,POS-C028694,Cc1nn(C)cc1CCC(=O)O,train,8,0,1,558626
pos,POS-C028696,Cc1nn(C)cc1CN1CC(n2c(C3CC3)nc3ccccc32)C1,train,8,0,1,262652
pos,POS-C028699,Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1,train,8,0,1,510003
pos,POS-C028700,Cc1nn(C)cc1Cc1nc(C2(c3ccncc3)CCC2)no1,train,8,0,1,176804
pos,POS-C028701,Cc1nn(C)cc1S(=O)(=O)N1CCN(c2ccccc2F)CC1,train,8,0,1,102529
pos,POS-C028703,Cc1nn(C)cc1S(=O)(=O)NCC1Cc2ccccc2CN1,train,5,0,1,106336
pos,POS-C028704,Cc1nn(C)cc1S(=O)(=O)NCc1ocnc1C,train,8,0,1,4637
pos,POS-C028705,Cc1nn(C2CCOC2)cc1C(=O)O,train,8,0,1,441293
pos,POS-C028706,Cc1nn(C2CCOCC2)c(C)c1C(=O)O,train,8,0,1,17350
pos,POS-C028708,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CCC(=O)O,train,5,0,1,31477
pos,POS-C028709,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1cc(=O)c2ccc(F)cc2o1,train,5,0,1,245763
pos,POS-C028712,Cc1nn(CC(=O)N(C)C2CCCC2)c(C)c1Br,train,8,0,1,50850
pos,POS-C028713,Cc1nn(CC(=O)N2CCC3(CC2)OCCO3)c(=O)c2nc(-c3ccccc3)sc12,train,4,0,1,314011
pos,POS-C028714,Cc1nn(CC(=O)N2CCCc3ccccc32)c(=O)c2c1cnn2-c1cccc(Cl)c1,train,5,0,1,348882
pos,POS-C028715,Cc1nn(CC(=O)N2CCN(c3ccccn3)CC2)c(=O)c2nc(-c3ccccc3)sc12,train,5,0,1,351555
pos,POS-C028716,Cc1nn(CC(=O)NC(CC(C)C)C(=O)N(C)C)c(C)c1Cl,train,16,0,1,114229
pos,POS-C028717,Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12,train,10,0,2,522740
pos,POS-C028718,Cc1nn(CC(=O)NC2CCOc3ccc(F)cc32)cc1-c1ccccc1,train,8,0,1,308125
pos,POS-C028719,Cc1nn(CC(=O)NCC2CCCO2)c(=O)c2c1cnn2C(C)(C)C,train,5,0,1,195075
pos,POS-C028720,Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12,train,5,0,1,533250
pos,POS-C028722,Cc1nn(CC(=O)Nc2cccnc2)c(C)c1Br,train,5,0,1,24891
pos,POS-C028723,Cc1nn(CC(=O)O)c(=O)c2ccccc12,train,5,0,1,10784
pos,POS-C028724,Cc1nn(CC(=O)O)c(=O)n1C,train,5,0,1,431041
pos,POS-C028727,Cc1nn(CC(=O)O)c2nc(C(F)F)ccc12,train,5,0,1,503406
pos,POS-C028730,Cc1nn(CC(=O)O)cc1Cl,train,5,0,1,430061
pos,POS-C028731,Cc1nn(CC(=O)n2nc(C)c(Br)c2C)c(C)c1Cl,train,5,0,1,26084
pos,POS-C028732,Cc1nn(CC(C)C(=O)O)c(C)c1Cl,train,8,0,1,441575
pos,POS-C028733,Cc1nn(CC(C)C)c(C)c1CC(=O)N1CC(C)(O)C1,train,15,0,1,114255
pos,POS-C028735,Cc1nn(CC(F)(F)F)cc1C(=O)N1CCCC(CS(N)(=O)=O)C1,train,8,0,1,50005
pos,POS-C028737,Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1,train,5,0,1,165903
pos,POS-C028738,Cc1nn(CC(F)F)c(C)c1C(=O)N(C)C1CCCOC1,train,8,0,1,76475
pos,POS-C028740,Cc1nn(CC(O)COc2ccc(-c3ccccc3)cc2)c(C)c1C,train,8,0,1,317548
pos,POS-C028741,Cc1nn(CC(O)COc2ccc3c(c2)CCC3)c(C)c1Cl,train,5,0,1,182104
pos,POS-C028743,Cc1nn(CCC(=O)Nc2ccc(F)cc2)c(C)c1Br,train,8,0,1,62546
pos,POS-C028744,Cc1nn(CCC(=O)O)c(C)c1C,train,7,0,1,442426
pos,POS-C028745,Cc1nn(CCC(=O)O)c(C)c1Cl,train,8,0,1,435250
pos,POS-C028746,Cc1nn(CCNC(=O)C2CCN(S(C)(=O)=O)CC2)c(C)c1-c1ccco1,train,8,0,1,235463
pos,POS-C028747,Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,train,16,0,1,519954
pos,POS-C028748,Cc1nn(CCNC(=O)Cc2cccs2)c(C)c1-c1ccccc1,train,5,0,1,256755
pos,POS-C028749,Cc1nn(CCNC(=O)Cc2ccsc2)c(C)c1-c1cccs1,train,8,0,1,176704
pos,POS-C028750,Cc1nn(CCNC(=O)Cn2c(=O)oc3ccccc32)c(C)c1-c1ccccc1,train,8,0,1,334613
pos,POS-C028751,Cc1nn(CCNC(=O)N2CCNC2=O)c(C)c1-c1ccco1,train,8,0,1,104060
pos,POS-C028752,Cc1nn(CCNC(=O)N2CCOCC2)c(C)c1-c1ccsc1,train,8,0,1,149314
pos,POS-C028753,Cc1nn(CCNC(=O)NCc2ccc(Cl)cc2)c(C)c1-c1ccccc1,train,8,0,1,315101
pos,POS-C028755,Cc1nn(CCNC(=O)c2c(F)cccc2F)c(C)c1-c1ccco1,train,8,0,1,528581
pos,POS-C028756,Cc1nn(CCNC(=O)c2cc3ccccc3o2)c(C)c1-c1ccco1,train,8,0,1,280346
pos,POS-C028757,Cc1nn(CCNC(=O)c2ccc(C(F)(F)F)nc2)c(C)c1-c1ccsc1,train,8,0,1,206262
pos,POS-C028761,Cc1nn(CCNC(=O)c2ccccc2S(=O)(=O)C(F)F)c(C)c1-c1ccsc1,train,5,0,1,248592
pos,POS-C028763,Cc1nn(CCNC(=O)c2ccco2)c(C)c1-c1cccs1,train,8,0,1,517507
pos,POS-C028764,Cc1nn(CCNC(=O)c2cccs2)c(C)c1-c1ccsc1,train,8,0,1,131571
pos,POS-C028765,Cc1nn(CCNC(=O)c2cn(C)nn2)c(C)c1-c1ccco1,train,8,0,1,513988
pos,POS-C028768,Cc1nn(CCNS(=O)(=O)Cc2ccccc2F)c(C)c1-c1ccsc1,train,8,0,1,216759
pos,POS-C028769,Cc1nn(CCNS(=O)(=O)c2c(C)nn(C)c2C)c(C)c1-c1ccsc1,train,8,0,1,191343
pos,POS-C028770,Cc1nn(CCNS(=O)(=O)c2ccc(Cl)cc2)c(C)c1C,train,8,0,1,70827
pos,POS-C028771,Cc1nn(CCNS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c(C)c1-c1ccco1,train,8,0,1,209430
pos,POS-C028772,Cc1nn(CCNS(=O)(=O)c2ccc3c(c2)CCCC3)c(C)c1-c1ccco1,train,8,0,1,320032
pos,POS-C028774,Cc1nn(CCNS(=O)(=O)c2cccc(Cl)c2C)c(C)c1-c1ccsc1,train,8,0,1,216207
pos,POS-C028775,Cc1nn(CCNS(=O)(=O)c2ccccc2F)c(C)c1-c1cccs1,train,5,0,1,171031
pos,POS-C028776,Cc1nn(CCO)c(C(F)(F)F)c1C(=O)O,train,5,0,1,502409
pos,POS-C028778,Cc1nn(CCO)c(C)c1CN[C@@H]1CCN(c2cc(=O)n(C)c(=O)n2C)C1,train,5,0,1,477334
pos,POS-C028779,Cc1nn(CCO)cc1C(=O)O,train,8,0,1,558061
pos,POS-C028780,Cc1nn(Cc2ccc(C(=O)N3CCOCC3)o2)c(C)c1Cl,train,5,0,1,98410
pos,POS-C028781,Cc1nn(Cc2ccc(C(=O)NC(C)C)cc2)c(C)c1S(=O)(=O)N1CCC(C)CC1,train,8,0,1,346159
pos,POS-C028782,Cc1nn(Cc2ccc(C(=O)NCC3CC3)cc2)c(C)c1S(=O)(=O)N1CCCCC1,train,8,0,1,345238
pos,POS-C028783,Cc1nn(Cc2ccc(C(=O)NCc3ccccc3)o2)c(C)c1Cl,train,5,0,1,208932
pos,POS-C028784,Cc1nn(Cc2ccc(C(=O)Nc3ccccc3F)cc2)c(C)c1Cl,train,8,0,1,242640
pos,POS-C028785,Cc1nn(Cc2ccc(Cl)cc2)c(C)c1C(=O)O,train,8,0,1,451203
pos,POS-C028787,Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)NCCc3ccc(=O)[nH]c3)cc12,train,5,0,1,306781
pos,POS-C028789,Cc1nn(Cc2cccc(Cl)c2)cc1C(=O)O,train,5,0,1,22300
pos,POS-C028790,Cc1nn(Cc2ccccc2)c(=O)c2nn(-c3ccc(Cl)cc3)c(C)c12,train,8,0,1,276209
pos,POS-C028792,Cc1nn(Cc2ccccc2)c(C)c1NC(=O)c1ccnn1C,train,8,0,1,177066
pos,POS-C028793,Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)O,train,5,0,1,89227
pos,POS-C028794,Cc1nn(Cc2ccccc2Cl)c(C)c1C(=O)O,train,8,0,1,451195
pos,POS-C028797,Cc1nn(S(=O)(=O)N2CCC(C)CC2)c(C)c1Br,train,8,0,1,18382
pos,POS-C028798,Cc1nn2c(C(F)(F)F)c3c(nc2c1-c1ccccc1)CCC3,train,5,0,1,159170
pos,POS-C028799,Cc1nn2c(C)cccc2c1C(=O)O,train,8,0,1,374
pos,POS-C028800,Cc1nn2c(CNC(=O)c3cccnc3)c(-c3ccccc3)nc2s1,train,8,0,1,202543
pos,POS-C028802,Cc1nn2c(CNS(=O)(=O)c3cc(F)cc(F)c3)c(-c3ccccc3)nc2s1,train,5,0,1,200012
pos,POS-C028803,Cc1nn2c(CNS(=O)(=O)c3ccc4c(c3)OCCO4)c(-c3ccccc3)nc2s1,train,8,0,1,481991
pos,POS-C028805,Cc1nn2c(S(=O)(=O)N3CCCCC3)c(C)nc2s1,train,5,0,1,448328
pos,POS-C028806,Cc1nn2c(S(=O)(=O)N3CCSCC3)c(C(C)C)nc2s1,train,15,0,1,31626
pos,POS-C028807,Cc1nn2c(S(=O)(=O)NC3CCCCCC3)c(C)nc2s1,train,8,0,1,51538
pos,POS-C028809,Cc1nn2c(c1-c1ccc(Cl)c(S(=O)(=O)NCCC(C)C)c1)NC(=O)CCC2=O,train,8,0,1,535098
pos,POS-C028810,Cc1nn2c(c1C(=O)NCCN1CCCC(C)C1)NCCC2,train,8,0,1,154645
pos,POS-C028811,Cc1nn2c(nc(N3CCCC3)c3ccccc32)c1C=O,train,6,0,1,127867
pos,POS-C028814,Cc1nn2cc[nH]c(=O)c2c1C(=O)N(CC(C)C)CC(C)C,train,8,0,1,152718
pos,POS-C028818,Cc1nnc(-c2c(S(=O)(=O)N3CCC(Cc4ccccc4)CC3)c(C)n(C)c2C)o1,train,5,0,1,343474
pos,POS-C028819,Cc1nnc(-c2c(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)c(C)n(C)c2C)o1,train,8,0,1,344697
pos,POS-C028820,Cc1nnc(-c2cc(C)n(CC(=O)Nc3ccc(Br)cc3C)c2C)o1,train,5,0,1,212274
pos,POS-C028821,Cc1nnc(-c2cc3ccccc3n2CC(=O)NCc2ccco2)o1,train,8,0,1,204827
pos,POS-C028822,Cc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc(F)cc2F)o1,train,8,0,1,239266
pos,POS-C028823,Cc1nnc(-c2cc3ccccc3n2Cc2ccccc2Cl)o1,train,5,0,1,199800
pos,POS-C028824,Cc1nnc(-c2ccc(C(=O)N3CCC(C4CC4)C3)cc2)o1,train,8,0,1,175352
pos,POS-C028825,Cc1nnc(-c2ccc(C(=O)O)cc2)n1C,train,6,0,1,11736
pos,POS-C028826,Cc1nnc(-c2ccc(Cl)cc2)c2cn(-c3ccccc3)nc12,train,5,0,1,198851
pos,POS-C028827,Cc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1,train,8,0,1,245347
pos,POS-C028828,Cc1nnc(-c2ccc(NC(=O)N3CCCC3)cc2)o1,train,5,0,1,510134
pos,POS-C028830,Cc1nnc(-c2ccc3ccn(CC(=O)N4CCN(c5ncccn5)CC4)c3c2)o1,train,8,0,1,486956
pos,POS-C028831,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1,train,8,0,1,548985
pos,POS-C028833,Cc1nnc(-c2cccc(C(=O)N3CC(O)C3)c2)o1,train,5,0,1,40367
pos,POS-C028835,Cc1nnc(-c2ccccc2C(=O)N2CCCC2)o1,train,8,0,1,63996
pos,POS-C028836,Cc1nnc(-c2cccs2)c2cn(-c3cccc(Cl)c3)nc12,train,6,0,1,116407
pos,POS-C028837,Cc1nnc(-c2nnc(NCC3CCCCC3)c3ccccc23)o1,train,8,0,1,222124
pos,POS-C028839,Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,train,26,0,1,284682
pos,POS-C028840,Cc1nnc(C(C)C)n1C1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1,train,13,0,1,404197
pos,POS-C028841,Cc1nnc(C2CC(NC(=O)N3CCCCCC3)C2)o1,train,8,0,1,78074
pos,POS-C028842,Cc1nnc(C2CCCN(C(=O)c3ccc(Cl)cc3)C2)s1,train,8,0,1,92210
pos,POS-C028843,Cc1nnc(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)s1,train,8,0,1,66024
pos,POS-C028844,Cc1nnc(C2CCCN(c3nc4ccc(F)cc4o3)C2)o1,train,8,0,1,90148
pos,POS-C028847,Cc1nnc(C2CCCN(c3ncnc4ccsc34)C2)o1,train,8,0,1,64627
pos,POS-C028848,Cc1nnc(C2CCCN2C(=O)c2ccccc2)o1,train,8,0,1,63955
pos,POS-C028849,Cc1nnc(C2CCN(CC(=O)Nc3ccc(C)c(C)c3)CC2)s1,train,8,0,1,232134
pos,POS-C028851,Cc1nnc(C2Cc3ccccc3CN2C(=O)C2CC2)o1,train,5,0,1,130797
pos,POS-C028852,Cc1nnc(CC(=O)O)s1,train,5,0,1,427589
pos,POS-C028854,Cc1nnc(CN(C)C(C(=O)O)c2ccccc2)s1,train,5,0,1,43460
pos,POS-C028856,Cc1nnc(CN2CCC(COc3ncccn3)CC2)n1C,train,5,0,1,111434
pos,POS-C028859,Cc1nnc(CN2CCCC(NS(=O)(=O)C3CC3)C2)o1,train,5,0,1,32726
pos,POS-C028861,Cc1nnc(CN2CCN(c3cccc(C(F)(F)F)c3)CC2)n1C,train,7,0,1,141776
pos,POS-C028862,Cc1nnc(CN2CCN(c3nc(C4CC4)nc(C)c3F)CC2)o1,train,8,0,1,145211
pos,POS-C028863,Cc1nnc(CN2CCN(c3nc4c(C)cccc4s3)CC2)o1,train,8,0,1,140434
pos,POS-C028865,Cc1nnc(CN2CCOC(C(=O)N3CCSCC3)C2)o1,train,8,0,1,51684
pos,POS-C028866,Cc1nnc(CNC(=O)C2(c3ccc(Cl)cc3)CC2)n1C,train,8,0,1,95253
pos,POS-C028867,Cc1nnc(CNC(=O)C2CCCN2C(=O)c2cc(Cl)ccc2Cl)n1C,train,8,0,1,468340
pos,POS-C028869,Cc1nnc(CNCCN2C(=O)c3cccc4cccc(c34)C2=O)s1,train,5,0,1,204779
pos,POS-C028872,Cc1nnc(Cn2nnc(C(=O)N3CCC(Cc4ccccc4)CC3)c2C)o1,train,8,0,1,293622
pos,POS-C028873,Cc1nnc(N2C3CCC2CC(O)C3)c(C#N)c1C,train,8,0,1,71981
pos,POS-C028874,Cc1nnc(N2CC(Cn3cc(Br)cn3)C2)s1,train,5,0,1,446789
pos,POS-C028875,Cc1nnc(N2CC(N3CC4CCCC4C3)C2)c2ccccc12,train,8,0,1,535682
pos,POS-C028878,Cc1nnc(N2CC(NC(=O)C3CCC(F)(F)CC3)C2)s1,train,8,0,1,48535
pos,POS-C028879,Cc1nnc(N2CC(NC(=O)C3CCCc4ccccc43)C2)s1,train,8,0,1,181452
pos,POS-C028880,Cc1nnc(N2CC(NC(=O)C3CCc4ccccc4O3)C2)s1,train,8,0,1,135609
pos,POS-C028881,Cc1nnc(N2CC(NC(=O)CCc3cccc(Cl)c3)C2)s1,train,8,0,1,95415
pos,POS-C028882,Cc1nnc(N2CC(NC(=O)Cc3c(F)cccc3Cl)C2)s1,train,8,0,1,60432
pos,POS-C028884,Cc1nnc(N2CC(NC(=O)NCc3ccc(Cl)cc3)C2)s1,train,7,0,1,65482
pos,POS-C028886,Cc1nnc(N2CC(NC(=O)c3c(C)nn(C)c3C)C2)s1,train,8,0,1,49599
pos,POS-C028889,Cc1nnc(N2CC(NC(=O)c3ccc(Br)o3)C2)s1,train,8,0,1,447725
pos,POS-C028890,Cc1nnc(N2CC(NC(=O)c3ccc(C(F)(F)F)nc3)C2)s1,train,8,0,1,38167
pos,POS-C028891,Cc1nnc(N2CC(NC(=O)c3ccc(OC(C)C)cc3)C2)s1,train,8,0,1,143497
pos,POS-C028893,Cc1nnc(N2CC(NC(=O)c3cccc(-n4cccn4)c3)C2)s1,train,8,0,1,517008
pos,POS-C028894,Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1,train,13,0,2,457642
pos,POS-C028895,Cc1nnc(N2CC(NC(=O)c3ccccc3C(F)(F)F)C2)s1,train,8,0,1,59301
pos,POS-C028896,Cc1nnc(N2CC(NCc3cccc(C(F)(F)F)c3)C2)s1,train,8,0,1,63673
pos,POS-C028899,Cc1nnc(N2CC(Nc3nccc(C(F)(F)F)n3)C2)s1,train,5,0,1,447812
pos,POS-C028900,Cc1nnc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)c2nn(-c3ccccc3)c(C)c12,train,5,0,1,497814
pos,POS-C028901,Cc1nnc(N2CCC(C)CC2)c2nn(-c3ccccc3)c(C)c12,train,5,0,1,262685
pos,POS-C028902,Cc1nnc(N2CCC(COc3cnccn3)CC2)c2ccccc12,train,8,0,1,257076
pos,POS-C028903,Cc1nnc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)c2ccccc12,train,8,0,1,382210
pos,POS-C028904,Cc1nnc(N2CCC(OCC#CCN3CCN(C(C)C)CC3)CC2)s1,train,13,0,1,272808
pos,POS-C028908,Cc1nnc(N2CCN(C(=O)c3cccc4ccccc34)CC2)n1C,train,8,0,1,256840
pos,POS-C028909,Cc1nnc(N2CCN(c3cc(C(F)(F)F)ncn3)CC2)s1,train,8,0,1,25314
pos,POS-C028911,Cc1nnc(N2CCN(c3ccc(C(C)(C)C)nn3)CC2)s1,train,8,0,1,111550
pos,POS-C028912,Cc1nnc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)s1,train,8,0,1,63657
pos,POS-C028913,Cc1nnc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)s1,train,8,0,1,25322
pos,POS-C028915,Cc1nnc(N2CCN(c3nsc4ccccc34)CC2)s1,train,8,0,1,454278
pos,POS-C028917,Cc1nnc(NC(=O)C(C)(C)c2ccc(Cl)cc2F)n1C1CC1,train,5,0,1,133200
pos,POS-C028918,Cc1nnc(NC(=O)C2CC(=O)N(C(C)c3ccccc3)C2)s1,train,5,0,1,135646
pos,POS-C028919,Cc1nnc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)s1,train,5,0,1,94278
pos,POS-C028920,Cc1nnc(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)s1,train,5,0,1,59087
pos,POS-C028921,Cc1nnc(NC(=O)C2CCCCC2C(=O)O)s1,train,5,0,1,16464
pos,POS-C028922,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(C)C3=O)s1,train,13,0,1,49570
pos,POS-C028923,Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccc(F)cc2)C3=O)s1,train,8,0,1,479640
pos,POS-C028926,Cc1nnc(NC(=O)Cn2nc3n(c2=O)CCCCC3)s1,train,5,0,1,29891
pos,POS-C028927,Cc1nnc(NC(=O)N(C)Cc2cnn(C)c2)s1,train,5,0,1,503096
pos,POS-C028928,Cc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)s1,train,5,0,1,7614
pos,POS-C028929,Cc1nnc(NC(=O)c2ccc(C(=O)O)nc2)n1C1CC1,train,8,0,1,40669
pos,POS-C028930,Cc1nnc(NC(=O)c2cccc(N(C)C)c2)n1C1CC1,train,8,0,1,103652
pos,POS-C028931,Cc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1,train,5,0,1,82207
pos,POS-C028932,Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1,train,5,0,1,453181
pos,POS-C028934,Cc1nnc(NCCc2ccccc2)c2nn(-c3ccccc3)c(C)c12,train,6,0,1,311550
pos,POS-C028935,Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,train,13,0,1,439658
pos,POS-C028936,Cc1nnc(OC(C)C)c2nn(-c3ccccc3F)c(C)c12,train,8,0,1,517310
pos,POS-C028937,Cc1nnc(SC(C(=O)NC(C)C)c2ccccc2)s1,train,8,0,1,69569
pos,POS-C028940,Cc1nnc(SCC#CCSc2nnc(C)s2)s1,train,5,0,1,502709
pos,POS-C028942,Cc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)n1N,train,6,0,1,107382
pos,POS-C028944,Cc1nnc(SCC(=O)NCc2ccc3c(c2)CCC(=O)N3)s1,train,5,0,1,94322
pos,POS-C028945,Cc1nnc(SCC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)n1C,train,8,0,1,193664
pos,POS-C028946,Cc1nnc(SCC(=O)Nc2nc3ccc(Br)cc3s2)s1,train,5,0,1,34922
pos,POS-C028947,Cc1nnc(SCC(=O)Nc2nc3ccccc3s2)o1,train,5,0,1,22041
pos,POS-C028948,Cc1nnc(SCC(=O)Nc2oc(C)c(C)c2C#N)s1,train,5,0,1,24642
pos,POS-C028949,Cc1nnc(SCC(=O)c2ccc(Cl)c(Cl)c2)s1,train,5,0,1,19795
pos,POS-C028950,Cc1nnc(SCC(=O)n2c3ccccc3c3ccccc32)s1,train,5,0,1,158104
pos,POS-C028952,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1,train,21,0,1,62309
pos,POS-C028953,Cc1nnc(SCCCCSc2nnc(C)n2N)n1N,train,3,0,1,5924
pos,POS-C028954,Cc1nnc(SCCCc2ccccc2)n1-c1ccc(F)cc1,train,7,0,1,472681
pos,POS-C028955,Cc1nnc(SCCCn2c(=O)[nH]c3ccccc32)s1,train,5,0,1,42523
pos,POS-C028957,Cc1nnc(SCc2nc(N)nc(Nc3ccccc3)n2)s1,train,8,0,1,40716
pos,POS-C028958,Cc1nnc(SCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)n1N,train,8,0,1,201573
pos,POS-C028959,Cc1nnc(Sc2ccnc3cc(C(F)(F)F)ccc23)s1,train,16,0,2,54302
pos,POS-C028960,Cc1nnc([C@]23COC[C@H]2CN(CCOc2ccc(Cl)cc2)C3)o1,train,8,0,1,178587
pos,POS-C028962,Cc1nnc2c(N3CC4(CC(c5ccccc5)C4)C3)nccn12,train,13,0,1,214384
pos,POS-C028963,Cc1nnc2c(N3CC4CC(C3)c3cccc(=O)n3C4)nccn12,train,5,0,1,173298
pos,POS-C028964,Cc1nnc2c(N3CCC(C(=O)NC(C)(C)C)C3)nccn12,train,8,0,1,111490
pos,POS-C028966,Cc1nnc2c(N3CCC(NC(=O)OC(C)(C)C)CC3)nccn12,train,8,0,1,153057
pos,POS-C028967,Cc1nnc2c(N3CCC(c4ccc5cccnc5n4)CC3)nccn12,train,8,0,1,250461
pos,POS-C028968,Cc1nnc2c(N3CCC4CN(c5ccc(C#N)cn5)CC43)nccn12,train,8,0,1,473339
pos,POS-C028969,Cc1nnc2c(N3CCCC(COc4ncccn4)C3)nccn12,train,8,0,1,518913
pos,POS-C028970,Cc1nnc2c(N3CCCC(c4nc5ccccc5o4)C3)nccn12,train,8,0,1,211985
pos,POS-C028974,Cc1nnc2c(NCc3cccc(Br)c3)nccn12,train,4,0,1,37773
pos,POS-C028975,Cc1nnc2cc(N3CCN(C(=O)Nc4ccc5c(c4)OCCO5)CC3)cnn12,train,8,0,1,257532
pos,POS-C028976,Cc1nnc2cc(N3CCN(S(=O)(=O)c4cccs4)CC3)cnn12,train,5,0,1,67540
pos,POS-C028977,Cc1nnc2ccc(-c3noc(Cc4ccc(F)cc4)n3)cn12,train,5,0,1,117438
pos,POS-C028978,Cc1nnc2ccc(C(=O)NC3CCOC(C)(C)C3)cn12,train,5,0,1,459712
pos,POS-C028979,Cc1nnc2ccc(C(=O)Nc3ccc(Cl)c(F)c3)nn12,train,8,0,1,54705
pos,POS-C028980,Cc1nnc2ccc(C(=O)Nc3cccc(Cl)c3Cl)nn12,train,5,0,1,54612
pos,POS-C028981,Cc1nnc2ccc(C(=O)Nc3cccc4ncccc34)nn12,train,8,0,1,117766
pos,POS-C028982,Cc1nnc2ccc(C(=O)O)cc2c1C,train,7,0,1,503813
pos,POS-C028984,Cc1nnc2ccc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)nn12,train,8,0,1,76225
pos,POS-C028987,Cc1nnc2ccc(N3CC(N(C)c4nccn(C)c4=O)C3)nn12,train,21,0,1,101542
pos,POS-C028989,Cc1nnc2ccc(N3CC4CN(C(=O)c5ccc(OC(C)C)nc5)CC4C3)nn12,train,5,0,1,320847
pos,POS-C028991,Cc1nnc2ccc(N3CCC(OCC#CCN4CCN(c5ccccc5)CC4)CC3)nn12,train,5,0,1,380947
pos,POS-C028992,Cc1nnc2ccc(N3CCCN(C(=O)C4CCOC4)CC3)nn12,train,5,0,1,149815
pos,POS-C028993,Cc1nnc2ccc(N3CCCN(C(=O)CC(c4ccccc4)c4ccccc4)CC3)nn12,train,6,0,1,386441
pos,POS-C028994,Cc1nnc2ccc(N3CCCN(C(=O)Cn4nc(-c5ccccc5)ccc4=O)CC3)nn12,train,8,0,1,354116
pos,POS-C028995,Cc1nnc2ccc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)nn12,train,8,0,1,529454
pos,POS-C028996,Cc1nnc2ccc(N3CCN(c4cc(N(C)C)ncn4)CC3)nn12,train,8,0,1,147053
pos,POS-C028997,Cc1nnc2ccc(N3CCN(c4ncnc5c4ncn5C)CC3)nn12,train,8,0,1,462575
pos,POS-C028998,Cc1nnc2ccc(N3CCOC(C(=O)N4CCCC4)C3)nn12,train,6,0,1,107306
pos,POS-C029000,Cc1nnc2ccc(NCCn3nc(-c4ccc(F)cc4)ccc3=O)nn12,train,5,0,1,203789
pos,POS-C029001,Cc1nnc2ccc(NCc3ccc(Br)cc3)nn12,train,7,0,1,37758
pos,POS-C029002,Cc1nnc2ccc(S(=O)(=O)N(Cc3ccccc3)c3cc(F)cc(F)c3)cn12,train,5,0,1,481377
pos,POS-C029003,Cc1nnc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cn12,train,8,0,1,37061
pos,POS-C029004,Cc1nnc2n1-c1ccccc1C(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)=CC2,train,8,0,1,460636
pos,POS-C029005,Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=CC2,train,14,0,2,199756
pos,POS-C029006,Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2,train,8,0,1,333497
pos,POS-C029007,Cc1nnc2n1-c1sc(Cl)cc1C(c1ccccc1Cl)=NC2,train,8,0,1,80994
pos,POS-C029008,Cc1nnc2n1CC(C(=O)N(C)C)N(C(=O)Cc1cccc(O)c1)C2,train,5,0,1,525741
pos,POS-C029009,Cc1nnc2n1CC(C(=O)NCC1(c3ccc(F)cc3Cl)CC1)CC2,train,7,0,1,474203
pos,POS-C029010,Cc1nnc2n1CC(C(=O)O)C2,train,8,0,1,434286
pos,POS-C029012,Cc1nnc2n1CC(C(=O)O)N(C(=O)CC(C)Cc1ccc(Cl)cc1)C2,train,5,0,1,474577
pos,POS-C029014,Cc1nnc2n1CCN(C(=O)C1Cc3ccccc3CN1C(=O)CC(C)C)C2,train,8,0,1,543559
pos,POS-C029015,Cc1nnc2n1CCN(C(=O)c1ccc(OC(F)(F)F)cc1)C2,train,8,0,1,509407
pos,POS-C029017,Cc1nnc2sc(-c3ccc(-c4ccccc4)cc3)nn2c1=O,train,5,0,1,157063
pos,POS-C029018,Cc1nnc2sc(-c3ccc(Cl)c(Cl)c3)nn2c1=O,train,5,0,1,19428
pos,POS-C029019,Cc1nnc2sc(-c3ccc(Cl)cc3Cl)nn2c1=O,train,5,0,1,19423
pos,POS-C029020,Cc1nnc2sc(-c3ccc(NC(=O)c4ccco4)cc3)nn12,train,8,0,1,82906
pos,POS-C029025,Cc1nnc2sc(COc3ccc(Cl)cc3Cl)nn12,train,5,0,1,448591
pos,POS-C029026,Cc1nnc2sc(COc3ccc4ccccc4c3)nn2c1=O,train,5,0,1,117648
pos,POS-C029027,Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O,train,10,0,1,506534
pos,POS-C029028,Cc1nnccc1C(=O)N1CCN(CCc2ccccc2)CC1,train,8,0,1,475419
pos,POS-C029029,Cc1nnccc1C(=O)NC1(CO)CCCCCCC1,train,8,0,1,112320
pos,POS-C029030,Cc1nnccc1C(=O)NCC1(c2cnn(C)c2)CCCO1,train,8,0,1,103773
pos,POS-C029033,Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1,train,5,0,1,553818
pos,POS-C029034,Cc1nnn(C)c1C(=O)O,train,8,0,1,427716
pos,POS-C029037,Cc1nnnn1-c1cccc(NC(=O)C(CC(C)C)n2cccc2)c1,train,8,0,1,226374
pos,POS-C029038,Cc1nnnn1-c1cccc(NC(=O)NC2CCc3nnnn3CC2)c1,train,5,0,1,98996
pos,POS-C029039,Cc1nnnn1-c1cccc(NC(=O)NCCN2CCC(C)CC2)c1,train,8,0,1,195134
pos,POS-C029040,Cc1nnnn1-c1cccc(NC(=O)c2ccc(=O)[nH]c2)c1,train,5,0,1,58308
pos,POS-C029042,Cc1nnsc1-c1nn2c(-c3cccc(C(F)(F)F)c3)nnc2s1,train,5,0,1,54068
pos,POS-C029043,Cc1nnsc1-c1nn2c(Cc3ccccc3)nnc2s1,train,5,0,1,36271
pos,POS-C029044,Cc1nnsc1C(=O)N1CCN(C2=NN=C(c3ccccc3)CS2)CC1,train,5,0,1,173456
pos,POS-C029045,Cc1nnsc1C(=O)N1CCN(CC(C)O)CC1,train,5,0,1,504721
pos,POS-C029048,Cc1nnsc1C(=O)NC1CN(c2cc(C(F)(F)F)ccn2)C1,train,8,0,1,38159
pos,POS-C029049,Cc1nnsc1C(=O)NCc1cccc(Oc2ccccn2)c1,train,5,0,1,516080
pos,POS-C029050,Cc1nnsc1CNc1ncnc2sc3c(c12)CCC(C)C3,train,5,0,1,458516
pos,POS-C029051,Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,train,15,0,1,401909
pos,POS-C029053,Cc1noc(-c2ccc(C(=O)N3CCCCC3)cc2)n1,train,8,0,1,96195
pos,POS-C029054,Cc1noc(-c2ccc(C)c(NC(=O)N3CCCC3)c2)n1,train,8,0,1,100106
pos,POS-C029056,Cc1noc(-c2ccc(N3CCCC(C(=O)NC(C)CCc4ccco4)C3)nc2)n1,train,8,0,1,342450
pos,POS-C029057,Cc1noc(-c2ccc(N3CCCC(C(=O)NCc4ccc(F)cc4)C3)nc2)n1,train,5,0,1,312849
pos,POS-C029058,Cc1noc(-c2ccc(N3CCN(C4CC4)C(=O)C3)nc2)n1,train,8,0,1,97341
pos,POS-C029059,Cc1noc(-c2ccc(NC(=O)N3CCCC3)cn2)n1,train,5,0,1,43811
pos,POS-C029060,Cc1noc(-c2ccccc2)c1NC(=O)C1CCNC(=O)C1,train,5,0,1,130996
pos,POS-C029061,Cc1noc(-c2ccccc2)c1NC(=O)NC(C)(C)C(C)(C)O,train,8,0,1,190157
pos,POS-C029064,Cc1noc(-c2cccnc2NC2CCC(F)(F)C2)n1,train,8,0,1,41436
pos,POS-C029066,Cc1noc(C(C)NC(=O)c2c3c(nn2C)CCCC3)n1,train,8,0,1,510854
pos,POS-C029068,Cc1noc(C(C)Nc2ccc3c(c2)CCCC(=O)N3)n1,train,5,0,1,100153
pos,POS-C029069,Cc1noc(C(F)(F)F)c1C(=O)NCC(C)(C)N1CCOCC1,train,8,0,1,511016
pos,POS-C029070,Cc1noc(C(NC(=O)C(C)c2c(F)cccc2F)C(C)C)n1,train,8,0,1,137199
pos,POS-C029071,Cc1noc(C(NC(=O)c2ccccc2)c2ccccc2)n1,train,5,0,1,162136
pos,POS-C029072,Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2nc(C3CC3)[nH]c2c1,train,5,0,1,383917
pos,POS-C029074,Cc1noc(C)c1-c1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c(O[C@H]2CCNC2)c1,train,5,0,1,316210
pos,POS-C029075,Cc1noc(C)c1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1,train,5,0,1,489172
pos,POS-C029076,Cc1noc(C)c1-c1ccc(CNC(=O)C(C)Oc2ccccc2)o1,train,5,0,1,253186
pos,POS-C029077,Cc1noc(C)c1-c1ccc(CNC(=O)CCc2ccccc2F)o1,train,5,0,1,248808
pos,POS-C029078,Cc1noc(C)c1-c1ccc(CNC(=O)NCc2ccc(F)cc2)o1,train,5,0,1,209622
pos,POS-C029079,Cc1noc(C)c1-c1ccc(CNC(=O)Nc2c(F)cccc2F)o1,train,5,0,1,161659
pos,POS-C029080,Cc1noc(C)c1-c1ccc(CNC(=O)c2c(F)cccc2Cl)o1,train,5,0,1,158674
pos,POS-C029084,Cc1noc(C)c1C(=O)N1CC(Oc2cc(C)n(C3CC3)c(=O)c2)C1,train,8,0,1,221674
pos,POS-C029085,Cc1noc(C)c1C(=O)N1CCC2(CC1)OC(=O)c1ccccc12,train,5,0,1,210975
pos,POS-C029087,Cc1noc(C)c1C(=O)NC(C)(C)c1ccccc1Br,train,5,0,1,94845
pos,POS-C029089,Cc1noc(C)c1C(=O)NCC(c1ccco1)c1cccs1,train,5,0,1,127383
pos,POS-C029090,Cc1noc(C)c1C(=O)NCC(c1ccoc1)N1CCSCC1,train,8,0,1,145867
pos,POS-C029091,Cc1noc(C)c1C(=O)NCC1(CO)CCCC1,train,5,0,1,51119
pos,POS-C029092,Cc1noc(C)c1C(=O)NCC1(N2CCSCC2)CCOCC1,train,8,0,1,465022
pos,POS-C029095,Cc1noc(C)c1C(=O)Nc1ccc(C(=O)NCCC(=O)O)cc1,train,5,0,1,131446
pos,POS-C029096,Cc1noc(C)c1C(=O)Nc1cccc(-n2ncc(C(=O)O)c2C)c1,train,8,0,1,165309
pos,POS-C029097,Cc1noc(C)c1C(=O)Nc1cnn(CC2CCCCO2)c1,train,8,0,1,106687
pos,POS-C029098,Cc1noc(C)c1C(C)(C)C(=O)O,train,8,0,1,442213
pos,POS-C029101,Cc1noc(C)c1C(C)C(=O)NC(C(=O)O)c1ccc(Cl)c(F)c1,train,5,0,1,125421
pos,POS-C029102,Cc1noc(C)c1C(C)C(=O)O,train,8,0,1,435587
pos,POS-C029103,Cc1noc(C)c1C(C)CC(=O)O,train,8,0,1,442163
pos,POS-C029104,Cc1noc(C)c1C(C)CNC(=O)N(C)C1CCC(C)(C)CC1,train,8,0,1,237962
pos,POS-C029106,Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C,train,13,0,1,454423
pos,POS-C029107,Cc1noc(C)c1CC(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,train,8,0,1,229366
pos,POS-C029109,Cc1noc(C)c1CC(=O)N(CCc1cccs1)Cc1ccoc1,train,8,0,1,217749
pos,POS-C029111,Cc1noc(C)c1CC(=O)N1CC2CN(c3cnccn3)CC2C1,train,8,0,1,184763
pos,POS-C029112,Cc1noc(C)c1CC(=O)N1CCC(O)(Cc2ccncc2)CC1,train,8,0,1,228125
pos,POS-C029113,Cc1noc(C)c1CC(=O)N1CCC(c2nc(-c3ccccn3)no2)CC1,train,8,0,1,257366
pos,POS-C029114,Cc1noc(C)c1CC(=O)N1CCCC2(C1)Nc1cccnc1N=C2NCc1ccccc1,train,6,0,1,379163
pos,POS-C029115,Cc1noc(C)c1CC(=O)N1CCCn2cc(-c3ccccc3F)nc21,train,8,0,1,248873
pos,POS-C029117,Cc1noc(C)c1CC(=O)NCC(O)c1ccc(-n2cccn2)cc1,train,5,0,1,219196
pos,POS-C029118,Cc1noc(C)c1CC(=O)NCC(c1cccs1)n1cccn1,train,5,0,1,135617
pos,POS-C029119,Cc1noc(C)c1CC(=O)NCC(c1csc2ccccc12)N(C)C,train,5,0,1,261911
pos,POS-C029120,Cc1noc(C)c1CC(=O)NCC1(c2ccccc2)CCOCC1,train,8,0,1,264266
pos,POS-C029122,Cc1noc(C)c1CC(=O)NCCn1cc(-c2ccoc2)cn1,train,5,0,1,135897
pos,POS-C029123,Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,train,13,0,2,523494
pos,POS-C029128,Cc1noc(C)c1CC(=O)NCc1cccnc1Oc1ccccc1,train,8,0,1,533616
pos,POS-C029129,Cc1noc(C)c1CC(=O)Nc1ccc(F)c(C(=O)O)c1,train,5,0,1,59413
pos,POS-C029130,Cc1noc(C)c1CC(=O)Nc1cccc(C(=O)Nc2ccccn2)c1,train,8,0,1,247208
pos,POS-C029132,Cc1noc(C)c1CC(C)C(=O)O,train,8,0,1,442192
pos,POS-C029133,Cc1noc(C)c1CCC(=O)N(C)C(C)C(=O)O,train,5,0,1,31428
pos,POS-C029136,Cc1noc(C)c1CCC(=O)N1CCC(c2ccsc2)CC1,train,5,0,1,186615
pos,POS-C029137,Cc1noc(C)c1CCC(=O)N1CCC(c2nc(C3CC3)n[nH]2)CC1,train,8,0,1,233903
pos,POS-C029139,Cc1noc(C)c1CCC(=O)NCC(c1ccsc1)c1ccco1,train,16,0,2,217587
pos,POS-C029142,Cc1noc(C)c1CCC(=O)NCc1cc(-c2ccc(F)cc2F)on1,train,5,0,1,206017
pos,POS-C029144,Cc1noc(C)c1CCC(=O)NCc1cccnc1-c1cccs1,train,8,0,1,213505
pos,POS-C029145,Cc1noc(C)c1CCC(=O)O,train,8,0,1,435579
pos,POS-C029146,Cc1noc(C)c1CN(C)C(=O)C1(c2cccc(F)c2)CCC1,train,8,0,1,220546
pos,POS-C029147,Cc1noc(C)c1CN(C)c1cc(C(F)(F)F)nc2ncnn12,train,8,0,1,40059
pos,POS-C029148,Cc1noc(C)c1CN1CC(Cn2cc(Br)cn2)C1,train,8,0,1,46369
pos,POS-C029150,Cc1noc(C)c1CN1CCC(COc2cc(C#N)ccn2)CC1,train,8,0,1,225523
pos,POS-C029151,Cc1noc(C)c1CN1CCC(COc2ccncc2Cl)CC1,train,5,0,1,185915
pos,POS-C029152,Cc1noc(C)c1CN1CCC(OCC#CCN2CCN(C)CC2)CC1,train,8,0,1,301877
pos,POS-C029154,Cc1noc(C)c1CN1CCCC(c2nc(-c3ccncc3)no2)C1,train,8,0,1,475041
pos,POS-C029155,Cc1noc(C)c1CN1CCCC(c2nc(C3CC3)no2)C1,train,8,0,1,149139
pos,POS-C029156,Cc1noc(C)c1CN1CCCCC1c1nc(-c2cccnc2)no1,train,5,0,1,475006
pos,POS-C029157,Cc1noc(C)c1CN1CCN(C(=O)C2CCCCC2)CC1,train,8,0,1,196449
pos,POS-C029158,Cc1noc(C)c1CN1CCN(C(=O)CCCc2ccccc2)CC1,train,8,0,1,297922
pos,POS-C029159,Cc1noc(C)c1CN1CCN(C(=O)CN2C(=O)CCC2=O)CC1,train,5,0,1,149594
pos,POS-C029160,Cc1noc(C)c1CN1CCN(c2cccc(Cl)c2Cl)CC1,train,8,0,1,136549
pos,POS-C029161,Cc1noc(C)c1CN1CCN(c2nccc(N(C)C)n2)CC1,train,5,0,1,521268
pos,POS-C029164,Cc1noc(C)c1CNC(=O)CC1CCCc2ccccc21,train,10,0,1,224272
pos,POS-C029166,Cc1noc(C)c1CNC(=O)c1ccc(C(=O)O)s1,train,5,0,1,24552
pos,POS-C029167,Cc1noc(C)c1CNC(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C,train,5,0,1,106635
pos,POS-C029168,Cc1noc(C)c1CNC(c1cccc(S(C)(=O)=O)c1)c1cc(F)ccc1F,train,8,0,1,281633
pos,POS-C029169,Cc1noc(C)c1CS(=O)(=O)c1ccc(C(C)C)cc1,train,5,0,1,514287
pos,POS-C029170,Cc1noc(C)c1CSc1ncnc2sc3c(c12)CCCCC3,train,5,0,1,176683
pos,POS-C029171,Cc1noc(C)c1NC(=O)Cn1nc2n(c1=O)CCCC2,train,5,0,1,508155
pos,POS-C029172,Cc1noc(C)c1NC(=O)N1CCCC(CNC(=O)C(C)C)C1,train,8,0,1,154361
pos,POS-C029173,Cc1noc(C)c1S(=O)(=O)N(Cc1ccco1)Cc1nn(C)c2c1CCC2,train,8,0,1,226067
pos,POS-C029174,Cc1noc(C)c1S(=O)(=O)N1C2CCC1CC1(C2)CN(C)C(=O)C(C)O1,train,5,0,1,526591
pos,POS-C029176,Cc1noc(C)c1S(=O)(=O)N1CC2CN(c3cnccn3)CC2C1,train,13,0,2,104179
pos,POS-C029177,Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2csc(-c3cccs3)n2)CC1,train,8,0,1,293408
pos,POS-C029178,Cc1noc(C)c1S(=O)(=O)N1CCC(COc2ccc3nc(C(C)(C)C)cn3n2)CC1,train,5,0,1,325426
pos,POS-C029181,Cc1noc(C)c1S(=O)(=O)NC1CN(c2ccccn2)C1,train,8,0,1,46095
pos,POS-C029182,Cc1noc(C2(C)CCN(C(=O)c3n[nH]c4c3C[C@H](C)O[C@@H]4C)CC2)n1,train,8,0,1,234010
pos,POS-C029183,Cc1noc(C2(NC(=O)Cc3ccc(F)cc3)CCCCC2)n1,train,8,0,1,179324
pos,POS-C029184,Cc1noc(C2(NC(=O)Cc3ccccc3C)CCCCC2)n1,train,8,0,1,227705
pos,POS-C029185,Cc1noc(C2(NC(=O)Nc3ccc4c(c3)OCO4)CCCCC2)n1,train,8,0,1,181284
pos,POS-C029186,Cc1noc(C2(NC(=O)c3ccc4ccccc4n3)CCCCC2)n1,train,8,0,1,254019
pos,POS-C029187,Cc1noc(C2CC(F)CN2C(=O)Cn2nnc3ccccc32)n1,train,10,0,1,90284
pos,POS-C029188,Cc1noc(C2CCCCN2C(=O)CCN2C(=O)C3C4CCC(O4)C3C2=O)n1,train,8,0,1,265707
pos,POS-C029189,Cc1noc(C2CCCCN2C(=O)NC2CC3CC2C2CCCC32)n1,train,8,0,1,536727
pos,POS-C029190,Cc1noc(C2CCCCN2CC(=O)Nc2nccs2)n1,train,8,0,1,47528
pos,POS-C029192,Cc1noc(C2CCCN(C(=O)CCN3C(=O)COc4ccccc43)C2)n1,train,8,0,1,260402
pos,POS-C029193,Cc1noc(C2CCCN(C(=O)CNC(=O)c3ccc(F)c(F)c3)C2)n1,train,8,0,1,170682
pos,POS-C029194,Cc1noc(C2CCCN(C(=O)NCC3CCN(c4ccccc4)C3)C2)n1,train,16,0,1,298190
pos,POS-C029196,Cc1noc(C2CCCN(C(=O)c3cn[nH]c3)C2)n1,train,5,0,1,27982
pos,POS-C029199,Cc1noc(C2CCCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1,train,5,0,1,513292
pos,POS-C029201,Cc1noc(C2CCN(C(=O)C(Cc3ccccc3)NC(N)=O)CC2)n1,train,8,0,1,229495
pos,POS-C029202,Cc1noc(C2CCN(C(=O)C3CCN(C(=O)N4CCCC4)CC3)CC2)n1,train,8,0,1,272113
pos,POS-C029204,Cc1noc(C2CCN(C(=O)CN(C)C(=O)c3cccs3)CC2)n1,train,5,0,1,143861
pos,POS-C029205,Cc1noc(C2CCN(C(=O)CNC(=O)c3ccccc3OC(F)F)CC2)n1,train,8,0,1,530050
pos,POS-C029206,Cc1noc(C2CCN(C(=O)Nc3ccc4c(c3)NC(=O)C(C)O4)CC2)n1,train,5,0,1,475079
pos,POS-C029207,Cc1noc(C2CCN(C(=O)c3ccc(CNC(N)=O)cc3)CC2)n1,train,10,0,1,525707
pos,POS-C029208,Cc1noc(C2CCN(C(C(=O)O)c3ccccc3F)CC2)n1,train,8,0,1,517630
pos,POS-C029209,Cc1noc(C2CCN(CC(=O)N3CCN(c4ccccc4F)CC3)CC2)n1,train,16,0,1,296359
pos,POS-C029215,Cc1noc(C2CN(C(=O)c3cccs3)CC2c2ccccc2)n1,train,21,0,1,207274
pos,POS-C029216,Cc1noc(C2CN(C(=O)c3cnn(-c4ccccc4)n3)C2)n1,train,5,0,1,88655
pos,POS-C029218,Cc1noc(CC2(O)CCCN(C(=O)C3CC3)C2)n1,train,8,0,1,50167
pos,POS-C029219,Cc1noc(CC2CCCN(C(=O)N[C@@H](C(C)C)C(F)(F)F)C2)n1,train,8,0,1,514930
pos,POS-C029221,Cc1noc(CCNC(=O)CCCc2nc(=O)c3ccccc3[nH]2)n1,train,8,0,1,468749
pos,POS-C029222,Cc1noc(CCNC(=O)NC2CCCc3ccccc32)n1,train,5,0,1,519275
pos,POS-C029223,Cc1noc(CCNC(=O)NCC2(N3CCOCC3)CCCCC2)n1,train,8,0,1,197614
pos,POS-C029224,Cc1noc(CCNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,train,5,0,1,451758
pos,POS-C029226,Cc1noc(CN2CCC(O)(c3ccc(-c4ccccc4)cc3)CC2)n1,train,8,0,1,487362
pos,POS-C029227,Cc1noc(CN2CCN(c3cc(C(C)(C)C)ncn3)CC2)n1,train,7,0,1,521255
pos,POS-C029228,Cc1noc(CN2CCN(c3ccc(-c4ccccn4)nn3)CC2)n1,train,8,0,1,177841
pos,POS-C029229,Cc1noc(CNC(=O)C2CC(=O)N(c3ccc(F)cc3)C2)n1,train,5,0,1,90192
pos,POS-C029230,Cc1noc(CNC(=O)CN(C)c2nc3ccccc3s2)n1,train,8,0,1,64522
pos,POS-C029231,Cc1noc(CNC(=O)COc2cccc3c2ccn3C(C)C)n1,train,5,0,1,469529
pos,POS-C029235,Cc1noc(CNC(=O)c2c(-n3cnnn3)sc(C)c2C)n1,train,5,0,1,25728
pos,POS-C029236,Cc1noc(CNC(=O)c2c(-n3cnnn3)sc3c2CCC3)n1,train,5,0,1,40711
pos,POS-C029237,Cc1noc(COC2CCCN(C(=O)Cc3ccsc3)C2)n1,train,10,0,1,459364
pos,POS-C029238,Cc1noc(COC2CCCN(C(=O)c3ccc(C#N)cc3)C2)n1,train,5,0,1,172611
pos,POS-C029239,Cc1noc(COc2ccc(NC(=O)CCC3CCNC3)cc2)n1,train,5,0,1,188548
pos,POS-C029240,Cc1noc(COc2ccccc2OCc2onc(C)c2Cl)c1Cl,train,5,0,1,119786
pos,POS-C029242,Cc1noc(NC(=O)c2c(O)c3cccc4c3n(c2=O)CCC4)c1C,train,5,0,1,207671
pos,POS-C029244,Cc1noc([C@@H]2[C@H](C(=O)N3CCCCCC3)C2(C)C)n1,train,8,0,1,112307
pos,POS-C029245,Cc1noc([C@@H]2[C@H](C(=O)O)C2(C)C)n1,train,8,0,1,441280
pos,POS-C029246,Cc1noc([C@H]2CCCO[C@@H]2C2CCN(C[C@@H](O)CO)CC2)n1,train,8,0,1,154593
pos,POS-C029247,Cc1noc([C@H]2C[C@H](CNC(=O)Cc3ccc(F)cc3)[C@H](O)C2)n1,train,5,0,1,179380
pos,POS-C029249,Cc1noc([C@H]2C[C@H](O)CN2CC2CCN(C(=O)CC(C)C)CC2)n1,train,8,0,1,237835
pos,POS-C029250,Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=N[C@H]2CC(N)=O,train,5,0,1,362205
pos,POS-C029251,Cc1noc2c1N=C(c1ccc(F)cc1)CC(c1ccccc1)C2,train,8,0,1,276458
pos,POS-C029252,Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)N3CCOC(c4cccc(F)c4)C3)c12,train,5,0,1,493467
pos,POS-C029253,Cc1noc2nc(-c3ccco3)cc(C(=O)NCc3ccccc3Cn3cncn3)c12,train,8,0,1,329598
pos,POS-C029255,Cc1noc2ncc(NC(=O)c3cccc(NS(C)(=O)=O)c3)cc12,train,5,0,1,88567
pos,POS-C029256,Cc1noc2ncn(CC(=O)NCCCN3CCN(C4CCCCC4)CC3)c(=O)c12,train,8,0,1,326847
pos,POS-C029257,Cc1noc2ncnc(N3CCC4(CNC(=O)C4)C3)c12,train,5,0,1,43816
pos,POS-C029258,Cc1noc2ncnc(N3CCN(C(=O)Cc4ccccn4)CC3)c12,train,5,0,1,173349
pos,POS-C029259,Cc1noc2ncnc(NC(CO)c3ccccc3OC(F)(F)F)c12,train,8,0,1,85865
pos,POS-C029261,Cc1nocc1CNc1ccc(-c2cn3c(n2)CCCC3)cc1,train,8,0,1,218300
pos,POS-C029264,Cc1nonc1CC(=O)N1CCN(C)CC1CC(C)C,train,8,0,1,79311
pos,POS-C029265,Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1,train,10,0,1,527728
pos,POS-C029266,Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1,train,8,0,1,123800
pos,POS-C029268,Cc1nsc(C)c1C(=O)N(C1CC1)C1COC1,train,5,0,1,29267
pos,POS-C029269,Cc1nsc(C)c1C(=O)O,train,6,0,1,430201
pos,POS-C029271,Cc1nsc(N2C3CCC2CC(n2cc(Cl)cn2)C3)n1,train,8,0,1,451811
pos,POS-C029272,Cc1nsc(N2CC3C(=O)N(Cc4ccccc4)C(=O)C3C2)n1,train,8,0,1,128091
pos,POS-C029273,Cc1nsc(N2CC3CN(Cc4ccccc4)CC3C2)n1,train,8,0,1,144250
pos,POS-C029274,Cc1nsc(N2CCC(C(F)(F)F)C3(CCC3)C2)c1C#N,train,5,0,1,65823
pos,POS-C029276,Cc1nsc(N2CCC(COc3ccncc3Cl)CC2)n1,train,5,0,1,454462
pos,POS-C029277,Cc1nsc(N2CCC(N(C)S(=O)(=O)C3CC3)C2)n1,train,8,0,1,18528
pos,POS-C029278,Cc1nsc(N2CCC(Oc3nccc(C(F)(F)F)n3)CC2)n1,train,8,0,1,41658
pos,POS-C029279,Cc1nsc(N2CCC(S(=O)(=O)c3ccccc3)CC2)n1,train,8,0,1,68933
pos,POS-C029280,Cc1nsc(N2CCCCC2CNS(C)(=O)=O)n1,train,8,0,1,5896
pos,POS-C029281,Cc1nsc(N2CCN(C(=O)C3(NC(N)=O)CC3)CC2)n1,train,5,0,1,31821
pos,POS-C029283,Cc1nsc(N2CCN(c3ccc(-c4cccnc4)nn3)CC2)n1,train,8,0,1,132405
pos,POS-C029284,Cc1nsc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)n1,train,8,0,1,41666
pos,POS-C029286,Cc1nsc(N2CCN(c3nc(C(F)F)cc(=O)[nH]3)CC2)n1,train,8,0,1,449763
pos,POS-C029288,Cc1nsc(NC(=O)N2CC3CCCC32)c1Cl,train,8,0,1,15473
pos,POS-C029289,Cc1nsc(NC(=O)N2CCC(c3cnn(C)c3)CC2)c1C#N,train,8,0,1,101388
pos,POS-C029290,Cc1nsc(NC2CC2)c1C(=O)N1CCC(N2CCCC2)C1,train,8,0,1,153018
pos,POS-C029291,Cc1nsc(NC2CC2)c1C(=O)O,train,8,0,1,435105
pos,POS-C029292,Cc1nsc2ncc(C(=O)N3CCC(C(=O)O)C3)cc12,train,5,0,1,40456
pos,POS-C029294,Cc1nsc2ncn(Cc3ccc(CO)cc3)c(=O)c12,train,3,0,1,59520
pos,POS-C029296,Cc1nscc1C(=O)N1CCC(n2cc(C(=O)O)nn2)C1,train,5,0,1,25664
pos,POS-C029297,Cc1oc(-c2[nH]ncc2C(=O)N(C)C)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,train,8,0,1,320772
pos,POS-C029298,Cc1oc(-c2[nH]ncc2C(=O)N(C)C)cc1S(=O)(=O)NCCCN(C)C,train,8,0,1,153873
pos,POS-C029300,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCc1cc(F)ccc1F,train,5,0,1,281694
pos,POS-C029301,Cc1oc(-c2[nH]ncc2C(=O)N2CCOCC2)cc1S(=O)(=O)Nc1cccc(F)c1,train,13,0,2,248927
pos,POS-C029302,Cc1oc(-c2ccc(Cl)cc2)nc1C(=O)O,train,8,0,1,448627
pos,POS-C029303,Cc1oc(-c2ccc(Cl)cc2Cl)cc1C(=O)N1CCOCC1,train,5,0,1,122415
pos,POS-C029304,Cc1oc(-c2ccc(NC(=O)CC(C)(C)C)cc2)nc1Cn1cccn1,train,6,0,1,293163
pos,POS-C029306,Cc1oc(-c2cccc(C(F)(F)F)c2)nc1C(=O)NC1CCCc2nn(C)cc21,train,8,0,1,279616
pos,POS-C029307,Cc1oc(-c2ccccc2)nc1C(=O)N1CCOC2(CCCOC2)C1,train,8,0,1,259253
pos,POS-C029309,Cc1oc(-c2ccccc2)nc1CC(=O)Nc1ncc(C2CCNCC2)s1,train,8,0,1,287680
pos,POS-C029310,Cc1oc(-c2ccccc2)nc1CC(=O)O,train,8,0,1,23161
pos,POS-C029312,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cn(C)nc1C(F)(F)F,train,8,0,1,528648
pos,POS-C029313,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cnn2ccncc12,train,8,0,1,243998
pos,POS-C029314,Cc1oc(-c2ccccc2)nc1CSc1nc(=O)c2c([nH]1)CCCC2,train,5,0,1,249475
pos,POS-C029315,Cc1oc(-c2ccccc2)nc1Cc1noc(-c2cccc(F)c2)n1,train,8,0,1,239362
pos,POS-C029317,Cc1oc(-c2ccccc2F)nc1C(=O)NC1C(=O)NCCC1C,train,8,0,1,171047
pos,POS-C029319,Cc1oc(-c2ccco2)nc1CC(=O)N1CCN(C(=O)Cn2cnnn2)CC1,train,5,0,1,524199
pos,POS-C029322,Cc1oc(-c2cccs2)nc1CSc1ncnc2nc[nH]c12,train,5,0,1,56811
pos,POS-C029323,Cc1oc(-c2ccn[nH]2)cc1S(=O)(=O)Nc1ccc(F)c(Cl)c1,train,5,0,1,56195
pos,POS-C029324,Cc1oc(-c2ccsc2)nc1CN1CCC(N2CCCC2=O)CC1,train,8,0,1,227780
pos,POS-C029325,Cc1oc(-c2cnn(C)c2)nc1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1,train,8,0,1,290479
pos,POS-C029326,Cc1oc(-c2cnn(C)c2)nc1C(=O)NC1COc2cc(F)c(Br)cc21,train,5,0,1,158417
pos,POS-C029328,Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,train,5,0,1,308295
pos,POS-C029331,Cc1oc(C(=O)N2CCC[C@H](C(=O)O)C2)cc1S(=O)(=O)N1CCCC1,train,8,0,1,464131
pos,POS-C029332,Cc1oc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N(C)c1ccccc1,train,8,0,1,249645
pos,POS-C029334,Cc1oc(C(=O)O)cc1S(=O)(=O)Nc1ccccc1-n1ccnn1,train,5,0,1,509211
pos,POS-C029335,Cc1oc(C(C)C)cc1C(=O)N(C)Cc1ncn[nH]1,train,5,0,1,49225
pos,POS-C029338,Cc1oc(C)c(C(=O)Nc2cnn(CC(=O)O)c2)c1C,train,5,0,1,43638
pos,POS-C029342,Cc1oc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)nc1C(=O)N1CCCC1,train,8,0,1,339791
pos,POS-C029345,Cc1oc2cc3oc(=O)c(CC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C,train,5,0,1,391169
pos,POS-C029346,Cc1oc2cc3oc(=O)c(CC(=O)N[C@H](CC(C)C)C(=O)O)c(C)c3cc2c1-c1ccccc1,train,8,0,1,392133
pos,POS-C029347,Cc1oc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccn5)CC4)c(C)c3cc2c1C,train,5,0,1,495793
pos,POS-C029349,Cc1oc2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2c1C(=O)OC(C)C,train,8,0,1,331755
pos,POS-C029351,Cc1oc2nc3c(c(=O)n(CCN4CCOCC4)c(=O)n3C)n2c1C,train,6,0,1,146859
pos,POS-C029352,Cc1oc2nc3c(c(NC(=O)CN4CCCC4=O)c2c1C)CCCC3,train,8,0,1,262068
pos,POS-C029353,Cc1oc2nc[nH]c(=O)c2c1C(=O)NC(C)C(=O)O,train,5,0,1,11871
pos,POS-C029355,Cc1oc2ncn(C)c(=O)c2c1C(=O)O,train,8,0,1,445837
pos,POS-C029356,Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)N1CCN(c2ccccn2)CC1,train,8,0,1,318914
pos,POS-C029357,Cc1occ(C(F)(F)F)c1C(=O)NCC1(C(=O)O)CC1,train,5,0,1,23663
pos,POS-C029358,Cc1occc(=O)c1O,train,5,0,1,429967
pos,POS-C029359,Cc1occc(=O)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,train,8,0,1,505970
pos,POS-C029364,Cc1occc1-c1nn2c(CSCc3ccccc3)nnc2s1,train,8,0,1,121740
pos,POS-C029365,Cc1occc1-c1nnc(SC2=CS(=O)(=O)c3ccccc32)o1,train,5,0,1,81255
pos,POS-C029367,Cc1occc1-c1nnc(SCC2CCCN(C)C2=O)o1,train,8,0,1,69073
pos,POS-C029368,Cc1occc1-c1nnc2sc(-c3cc(CC(C)C)[nH]n3)nn12,train,8,0,1,94574
pos,POS-C029370,Cc1occc1-c1nnc2sc(C3COc4ccccc4O3)nn12,train,5,0,1,117663
pos,POS-C029371,Cc1occc1-c1nnc2sc(CCc3ccccc3)nn12,train,13,0,2,121610
pos,POS-C029372,Cc1occc1C(=O)N1CCC(CC(=O)N2CCCC2)CC1,train,8,0,1,192474
pos,POS-C029373,Cc1occc1C(=O)NC1(C(=O)O)CCC1,train,5,0,1,15095
pos,POS-C029374,Cc1occc1C(=O)NC1(C(=O)O)CCCC1,train,8,0,1,450315
pos,POS-C029376,Cc1occc1C(=O)NC1CCN(C(=O)C(c2ccccc2)N(C)C)CC1,train,8,0,1,322998
pos,POS-C029377,Cc1occc1C(=O)NCCCCNC(=O)c1ccoc1C,train,8,0,1,142881
pos,POS-C029378,Cc1occc1C(=O)NCCN1CCOC(C)(C)C1,train,8,0,1,511385
pos,POS-C029379,Cc1occc1C(=O)NNC(=O)COc1ccc2ccccc2c1,train,5,0,1,204420
pos,POS-C029382,Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12,train,8,0,1,541197
pos,POS-C029386,Cc1ocnc1C(=O)Nc1ccc(Cc2ccncc2)cc1,train,8,0,1,162120
pos,POS-C029388,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCOCC1,train,5,0,1,86788
pos,POS-C029389,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC(C)(C)C,train,5,0,1,91875
pos,POS-C029394,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NCc1ccccc1,train,5,0,1,199712
pos,POS-C029395,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,train,3,0,1,478079
pos,POS-C029396,Cc1onc(-c2ccccc2)c1-c1nnc(CN2CCN(C3CCCC3)CC2)o1,train,8,0,1,342326
pos,POS-C029397,Cc1onc(-c2ccccc2)c1C(=O)N/N=C/c1ccncc1,train,8,0,1,160041
pos,POS-C029398,Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,train,1,0,1,306411
pos,POS-C029399,Cc1onc(-c2ccccc2)c1C(=O)N1c2ccc(F)cc2CCC1C,train,8,0,1,541457
pos,POS-C029400,Cc1onc(-c2ccccc2)c1C(=O)NC(C)C1CC2CCC1C2,train,5,0,1,292426
pos,POS-C029401,Cc1onc(-c2ccccc2)c1C(=O)NC(C)CCc1ccccc1,train,8,0,1,313047
pos,POS-C029402,Cc1onc(-c2ccccc2)c1C(=O)NCCCn1ccnc1,train,8,0,1,172201
pos,POS-C029403,Cc1onc(-c2ccccc2)c1C(=O)NNC(=O)NC1CCCCC1,train,8,0,1,225844
pos,POS-C029407,Cc1onc(-c2ccccc2)c1C(=O)Nc1nnc(C(C)C)s1,train,8,0,1,128083
pos,POS-C029408,Cc1onc(-c2ccccc2)c1C(=O)Nc1nncn1C1CC1,train,8,0,1,461813
pos,POS-C029409,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1,train,5,0,1,527238
pos,POS-C029410,Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccccc1,train,8,0,1,527447
pos,POS-C029411,Cc1onc(-c2ccccc2Cl)c1C(=O)N1C(C)CCCC1C,train,8,0,1,220068
pos,POS-C029412,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CC(C)CC(C)C1,train,8,0,1,220060
pos,POS-C029413,Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(Cc2nc(C3CC3)cs2)CC1,train,5,0,1,335405
pos,POS-C029414,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1=NCCS1,train,5,0,1,57326
pos,POS-C029416,Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccsc1,train,5,0,1,118562
pos,POS-C029417,Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C,train,7,0,1,350446
pos,POS-C029419,Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-],train,8,0,1,489298
pos,POS-C029420,Cc1onc(C2CCCCC2)c1C(=O)O,train,5,0,1,16920
pos,POS-C029421,Cc1onc(N)c1S(=O)(=O)N(C)c1ccc(C(C)(C)C)cc1,train,5,0,1,108685
pos,POS-C029423,Cc1onc(N)c1S(=O)(=O)N1Cc2ccccc2C(c2ccccc2)C1,train,5,0,1,249530
pos,POS-C029424,Cc1oncc1-c1nn2c(Cc3ccccc3F)nnc2s1,train,5,0,1,508787
pos,POS-C029425,Cc1oncc1C(=O)N(CCc1cccs1)Cc1ccoc1,train,5,0,1,127378
pos,POS-C029428,Cc1oncc1C(=O)NCc1nc(N(C)C)nc(N2CCCCC2)n1,train,8,0,1,151871
pos,POS-C029429,Cc1oncc1C(=O)Nc1ccc(NC(=O)C2CC23CCNCC3)cc1,train,8,0,1,260256
pos,POS-C029430,Cc1oncc1C(=O)Nc1ccc2c(c1)N(C(=O)C1CCCC1)CC2,train,5,0,1,256423
pos,POS-C029431,Cc1oncc1CN1CC2C(=O)N(c3ccccc3)C(=O)C2C1,train,8,0,1,167796
pos,POS-C029433,Cc1oncc1CN1CCCC(c2nnc(-c3ccccc3F)s2)C1,train,5,0,1,213337
pos,POS-C029434,Cc1oncc1CN1CCN(c2cc(-n3cccn3)ncn2)CC1,train,8,0,1,518897
pos,POS-C029435,Cc1oncc1CN1CCN(c2ccc(N(C)C)nn2)CC1,train,8,0,1,111460
pos,POS-C029436,Cc1oncc1CN1CCN(c2nccc(C(F)(F)F)n2)CC1,train,8,0,1,509974
pos,POS-C029437,Cc1oncc1CNC(=O)c1ccc(Oc2ccccc2)cc1,train,5,0,1,204240
pos,POS-C029439,Cc1sc(-c2cc(C(F)(F)F)[nH]n2)cc1S(=O)(=O)N1CC=C(c2ccccc2)CC1,train,5,0,1,277389
pos,POS-C029440,Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1C(=O)N1CC[C@H](N)C1,train,8,0,1,126268
pos,POS-C029441,Cc1sc(-c2ccco2)nc1C(=O)N(C)C(C)C(=O)O,train,8,0,1,507435
pos,POS-C029443,Cc1sc(-c2ccn[nH]2)cc1NC(=O)CCc1ccccc1,train,13,0,2,168320
pos,POS-C029444,Cc1sc(-c2ccn[nH]2)cc1NC(=O)c1cccc(N(C)C)c1,train,8,0,1,172968
pos,POS-C029445,Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)N1CCN(C)CC1,train,5,0,1,191586
pos,POS-C029446,Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)NCc1cccnc1,train,5,0,1,215198
pos,POS-C029447,Cc1sc(-c2nnc(C3CC3)o2)cc1NC(=O)C1CCC1,train,5,0,1,96374
pos,POS-C029448,Cc1sc(-c2noc(C(C)C)n2)cc1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccco2)CC1,train,5,0,1,343512
pos,POS-C029451,Cc1sc(-c2noc(C3CCC3)n2)cc1S(=O)(=O)N1CCC(C(=O)N2CCCCC2)CC1,train,5,0,1,345276
pos,POS-C029452,Cc1sc(-n2cnnn2)c(C(=O)NCCN2CCOCC2)c1C,train,5,0,1,76220
pos,POS-C029453,Cc1sc(-n2cnnn2)c(C(=O)NCCNc2ncccn2)c1C,train,5,0,1,67663
pos,POS-C029455,Cc1sc(-n2cnnn2)c(C(=O)NCc2cc(F)cc3c2OCOC3)c1C,train,5,0,1,466485
pos,POS-C029456,Cc1sc(-n2cnnn2)c(C(=O)NCc2ccccn2)c1C,train,5,0,1,62224
pos,POS-C029457,Cc1sc(/N=C/c2ccc(Br)s2)c(C(N)=O)c1C,train,5,0,1,22159
pos,POS-C029459,Cc1sc(C(=O)O)cc1CN(C)C(C)c1ccc(S(N)(=O)=O)cc1,train,5,0,1,519013
pos,POS-C029460,Cc1sc(C(=O)O)cc1CN(C)CC1COc2ccccc2O1,train,16,0,1,178081
pos,POS-C029462,Cc1sc(C(=O)O)cc1CN1CCCC(n2cncn2)C1,train,5,0,1,72113
pos,POS-C029463,Cc1sc(C(C)NC(=O)C2CCCCN2)nc1-c1ccc(Cl)cc1,train,8,0,1,223459
pos,POS-C029464,Cc1sc(C)c(-c2ccncn2)c1I,train,16,0,2,9181
pos,POS-C029465,Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1,train,8,0,1,550166
pos,POS-C029467,Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1,train,16,0,2,532163
pos,POS-C029468,Cc1sc(C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1-c1cc(C(F)(F)F)on1,train,5,0,1,174446
pos,POS-C029470,Cc1sc(CC(=O)O)nc1-c1ccco1,train,8,0,1,9941
pos,POS-C029471,Cc1sc(CCNC(=O)c2ccc(C(F)(F)F)nc2)nc1-c1ccccc1,train,6,0,1,241322
pos,POS-C029474,Cc1sc(NC(=O)C2CC2)nc1-c1ccc2c(c1)N(C)C(=O)CO2,train,8,0,1,167994
pos,POS-C029475,Cc1sc(NC(=O)C2CC3CCC2C3)nc1-c1ccccc1,train,8,0,1,218205
pos,POS-C029478,Cc1sc(NC(=O)COc2ccc(Cl)cc2)nc1-c1ccc2c(c1)NC(=O)C(C)O2,train,5,0,1,304912
pos,POS-C029479,Cc1sc(NC(=O)CSc2nnc3sc4ccccc4n23)c(C#N)c1C,train,5,0,1,158235
pos,POS-C029480,Cc1sc(NC(=O)Cn2nc(C(F)(F)F)cc2C)c(C(=O)OC(C)C)c1C,train,5,0,1,179032
pos,POS-C029482,Cc1sc(NC(=O)c2ccccc2)c(C(=O)N2CCOCC2)c1C,train,8,0,1,217813
pos,POS-C029483,Cc1sc(NC(=O)c2ccccc2F)c(CN2CCCC2)c1C,train,5,0,1,474707
pos,POS-C029484,Cc1sc(NC(=O)c2cccnc2Cl)nc1-c1ccccc1,train,8,0,1,117169
pos,POS-C029486,Cc1sc(NC(=O)c2nccn3ccnc23)nc1-c1ccc2c(c1)CCC(=O)N2,train,8,0,1,537313
pos,POS-C029487,Cc1sc(NC(=S)NC(=O)C2CCCCC2)c(C(N)=O)c1C,train,5,0,1,108522
pos,POS-C029488,Cc1sc(NC(=S)NC(=O)CC(C)C)c(C(N)=O)c1C,train,5,0,1,50076
pos,POS-C029489,Cc1sc(NC(=S)NC(=O)c2ccccc2)c(C#N)c1C,train,5,0,1,456332
pos,POS-C029490,Cc1sc(NC(=S)NC(=O)c2ccco2)c(C(N)=O)c1C,train,5,0,1,40503
pos,POS-C029491,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,4,0,1,418791
pos,POS-C029492,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCCCCCCCNC(=O)C[C@@H]1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2,train,4,0,1,556613
pos,POS-C029493,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,train,5,0,1,420582
pos,POS-C029494,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,train,8,0,1,499349
pos,POS-C029495,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCN1CCN(C)CC1)c1nnc(C)n1-2,train,6,0,1,395228
pos,POS-C029496,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2,train,6,0,1,374281
pos,POS-C029498,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)O)c1nnc(C)n1-2,train,8,0,1,242995
pos,POS-C029499,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)C(=O)N2,train,8,0,1,315069
pos,POS-C029501,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(N)=O)c1nnc(C)n1-2,train,8,0,1,245011
pos,POS-C029502,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC=O)c1nnc(C)n1-2,train,5,0,1,243033
pos,POS-C029505,Cc1sc2ccn(C)c(=O)c2c1C(=O)NC(C)c1ccccc1,train,8,0,1,210039
pos,POS-C029507,Cc1sc2ccn(CC(C)C)c(=O)c2c1C(=O)N1CCCCCC1,train,5,0,1,268286
pos,POS-C029510,Cc1sc2nc(-c3nccs3)[nH]c(=O)c2c1-c1ccc(F)cc1,train,5,0,1,116001
pos,POS-C029511,Cc1sc2nc(C(C)N3C[C@@H](N)[C@H](c4ccccc4)C3)[nH]c(=O)c2c1C,train,8,0,1,539996
pos,POS-C029512,Cc1sc2nc(C)n(NC(=O)c3ccc(COCC(F)(F)F)cc3)c(=O)c2c1C,train,6,0,1,245235
pos,POS-C029513,Cc1sc2nc(CN3CCN4C(=O)NC(=O)C4C3)[nH]c(=O)c2c1C,train,5,0,1,97463
pos,POS-C029515,Cc1sc2nc(CNc3ccccc3Cl)[nH]c(=O)c2c1C,train,5,0,1,87034
pos,POS-C029516,Cc1sc2nc(CS(=O)(=O)c3ccccc3)[nH]c(=O)c2c1C,train,5,0,1,456580
pos,POS-C029519,Cc1sc2nc(SCC(=O)N3CCCC3)[nH]c(=O)c2c1C,train,5,0,1,68941
pos,POS-C029520,Cc1sc2nc(SCC(=O)N3CCCCCC3)n(C)c(=O)c2c1C,train,8,0,1,189927
pos,POS-C029524,Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3,train,13,0,2,508909
pos,POS-C029525,Cc1sc2ncc(C(=O)O)c(=O)n2c1C,train,8,0,1,445816
pos,POS-C029526,Cc1sc2ncn(/N=C/c3c(F)cccc3F)c(=O)c2c1C,train,8,0,1,82506
pos,POS-C029528,Cc1sc2ncn(C)c(=O)c2c1-c1ccc(Br)cc1,train,5,0,1,453285
pos,POS-C029529,Cc1sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c2c1-c1ccc(Br)cc1,train,5,0,1,312066
pos,POS-C029534,Cc1sc2ncnc(N3CCN(c4ccccn4)CC3)c2c1-c1ccc(F)cc1,train,8,0,1,489363
pos,POS-C029537,Cc1sc2ncnc(NCCCN3CCOCC3)c2c1C,train,8,0,1,514865
pos,POS-C029538,Cc1sc2ncnc(NCc3ccc4c(c3)OCO4)c2c1C,train,8,0,1,124182
pos,POS-C029539,Cc1sc2ncnc(NCc3nccn3C(F)F)c2c1C,train,8,0,1,39745
pos,POS-C029540,Cc1sc2ncnc(SCC(=O)c3ccccc3F)c2c1C,train,8,0,1,461320
pos,POS-C029541,Cc1scc(C(=O)N/N=C/c2ccc(OCC(C)C)cc2)c1C,train,8,0,1,475302
pos,POS-C029542,Cc1scc(C(=O)NS(=O)(=O)c2cnc3n2CCC3)c1C,train,5,0,1,507547
pos,POS-C029544,Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl,train,5,0,1,6287
pos,POS-C029545,ClC1(CNc2ccccc2)CCN(Cc2ccccc2)CC1,train,5,0,1,261219
pos,POS-C029546,ClC1(Cl)CC1CNc1ncnc2c1nnn2Cc1ccccc1,train,5,0,1,86801
pos,POS-C029547,ClC1CSc2nc(-c3ccccc3)c(-c3ccccc3)n2C1,train,5,0,1,201470
pos,POS-C029549,Clc1cc(Br)ccc1-c1ccc(CNc2ncn[nH]2)o1,train,5,0,1,35625
pos,POS-C029550,Clc1cc(Br)ccc1OCCCCN1CCCC1,train,8,0,1,72860
pos,POS-C029552,Clc1cc(CNCc2cccnc2)ccc1OCc1ccccc1,train,8,0,1,279154
pos,POS-C029553,Clc1cc(Cl)cc(-c2ccc(CNCc3ccccn3)o2)c1,train,5,0,1,158560
pos,POS-C029554,Clc1cc(N2CCOCC2)nc(N2CCOCC2)n1,train,5,0,1,30104
pos,POS-C029556,Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl,train,6,0,1,202896
pos,POS-C029557,Clc1cc2c(nn1)OCCO2,train,16,0,1,429543
pos,POS-C029558,Clc1ccc(-c2cc3c(N4CCN(C5CCCCC5)CC4)nccn3n2)cc1,train,5,0,1,340503
pos,POS-C029559,Clc1ccc(-c2ccc(CNCCOc3ccccn3)o2)cc1,train,5,0,1,528476
pos,POS-C029562,Clc1ccc(-c2csc3ncnc(N4CCOCC4)c23)cc1,train,7,0,1,120104
pos,POS-C029563,Clc1ccc(-c2nc(CN3CCOC4CCCCC43)co2)cc1,train,8,0,1,220052
pos,POS-C029565,Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1,train,5,0,1,281370
pos,POS-C029566,Clc1ccc(-c2nn3c(-c4ccncc4)nnc3s2)c(Cl)c1,train,5,0,1,80108
pos,POS-C029567,Clc1ccc(-c2nnc(-c3cccnc3N3CCN(c4ccccn4)CC3)o2)cc1,train,5,0,1,330057
pos,POS-C029568,Clc1ccc(-c2nnc(CCc3ccccc3)o2)c(Cl)c1,train,5,0,1,460769
pos,POS-C029569,Clc1ccc(-c2noc(C3CCNCC3)n2)cc1,train,8,0,1,451389
pos,POS-C029570,Clc1ccc(-n2ncc3c(NCc4ccccc4)ncnc32)cc1,train,8,0,1,471896
pos,POS-C029572,Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1,train,13,0,1,199652
pos,POS-C029573,Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1,train,16,0,1,362147
pos,POS-C029575,Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1,train,13,0,1,274327
pos,POS-C029576,Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,train,16,0,1,291760
pos,POS-C029577,Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1,train,10,0,1,281375
pos,POS-C029578,Clc1ccc(C23CNCC2C3)cc1Cl,train,5,0,1,11139
pos,POS-C029579,Clc1ccc(C2=CSc3nnc(Cc4ccccc4)n3N2)cc1,train,8,0,1,157534
pos,POS-C029580,Clc1ccc(C2C=C(c3cccs3)Nc3nnnn32)cc1,train,5,0,1,55310
pos,POS-C029581,Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl,train,10,0,2,455970
pos,POS-C029582,Clc1ccc(C2CCCN2c2ncnc3[nH]ccc23)cc1,train,5,0,1,516239
pos,POS-C029587,Clc1ccc(CNc2ncnc3ccc(Cl)cc23)cc1,train,8,0,1,82072
pos,POS-C029588,Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,train,13,0,1,198681
pos,POS-C029589,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,train,21,0,1,199647
pos,POS-C029590,Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,train,23,0,1,201233
pos,POS-C029592,Clc1ccc(COc2cccc(CNCc3ccccn3)c2)cc1,train,8,0,1,279162
pos,POS-C029593,Clc1ccc(COc2cccc(CNc3ncn[nH]3)c2)c(Cl)c1,train,8,0,1,119846
pos,POS-C029594,Clc1ccc(COc2ccccc2CNCC2CCCO2)cc1,train,8,0,1,258157
pos,POS-C029596,Clc1ccc(CSc2ccc(-c3ccccn3)nn2)cc1,train,5,0,1,460774
pos,POS-C029597,Clc1ccc(CSc2nnc(-c3cnccn3)n2Cc2ccco2)c(Cl)c1,train,7,0,1,198658
pos,POS-C029600,Clc1ccc(Cc2nnc3sc(-c4cccs4)nn23)cc1,train,5,0,1,80642
pos,POS-C029601,Clc1ccc(Cc2noc(CC3CC4CCC(C3)N4)n2)cc1,train,8,0,1,468964
pos,POS-C029603,Clc1ccc(Cl)c(-c2ccc(CNn3cnnc3)o2)c1,train,8,0,1,35774
pos,POS-C029605,Clc1ccc(Cn2ncc3c(N4CCCCC4)ncnc32)cc1,train,5,0,1,170327
pos,POS-C029606,Clc1ccc(N/N=C(/c2ccccc2)c2ccccn2)nc1,train,8,0,1,157475
pos,POS-C029608,Clc1ccc(N2CCC(Nc3cnccn3)C2)cc1Cl,train,5,0,1,60266
pos,POS-C029609,Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1,train,5,0,1,212582
pos,POS-C029612,Clc1ccc(N2CCN(c3cnccn3)CC2)cc1Cl,train,5,0,1,60271
pos,POS-C029613,Clc1ccc(N2CCN(c3nc4ccccc4nc3Cl)CC2)cc1,train,5,0,1,202904
pos,POS-C029616,Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,train,6,0,1,274422
pos,POS-C029617,Clc1ccc(OCCCCn2cnc3ccccc32)cc1,train,8,0,1,467383
pos,POS-C029618,Clc1ccc(OCCCN2CCCCC2)c2ccccc12,train,13,0,1,223520
pos,POS-C029619,Clc1ccc(OCCN2CCN(c3nc4ccccc4c4nc(-c5ccncc5)nn34)CC2)cc1,train,5,0,1,383992
pos,POS-C029620,Clc1ccc(OCCSCc2nc3ccccc3[nH]2)cc1,train,8,0,1,122605
pos,POS-C029621,Clc1ccc(OCCSc2ncnc3ccccc23)cc1,train,8,0,1,118646
pos,POS-C029622,Clc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1,train,8,0,1,14036
pos,POS-C029623,Clc1ccc(OC[C@H]2CCN2)cn1,train,5,0,1,502429
pos,POS-C029625,Clc1ccc(OCc2ccccc2Cl)c(CNc2ncn[nH]2)c1,train,8,0,1,119854
pos,POS-C029626,Clc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)c(Cl)c1,train,5,0,1,115551
pos,POS-C029627,Clc1ccc(SCC#CCSc2ccc(Cl)cn2)nc1,train,13,0,2,55154
pos,POS-C029628,Clc1ccc(SCCN2CCc3ccccc3C2)cc1,train,8,0,1,523579
pos,POS-C029631,Clc1ccc([C@]23CNC[C@H]2C3)cc1Cl,train,5,0,1,11134
pos,POS-C029633,Clc1ccc2c(c1)C(C1=NCCN1)c1ccccc1CS2,train,13,0,2,161295
pos,POS-C029634,Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,train,16,0,1,163286
pos,POS-C029636,Clc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2,train,5,0,1,512384
pos,POS-C029639,Clc1ccc2c(c1Cl)OCCCC2NCc1nnnn1C1CC1,train,5,0,1,94965
pos,POS-C029642,Clc1ccc2nc(Cl)c(NCc3ccccn3)nc2c1,train,13,0,2,55167
pos,POS-C029643,Clc1ccc2nc(N3CC(N4CC5CCCC5C4)C3)cnc2c1,train,8,0,1,474554
pos,POS-C029645,Clc1ccc2nc(N3CCc4sccc4C3)cnc2c1,train,5,0,1,83368
pos,POS-C029646,Clc1ccc2nc(NC3CCN(C4CCOCC4)C3)oc2c1,train,8,0,1,141348
pos,POS-C029647,Clc1ccc2nc(Sc3ncccn3)c(Sc3ncccn3)nc2c1,train,5,0,1,155547
pos,POS-C029649,Clc1ccc2ncnc(N3CCN(c4cnsn4)CC3)c2c1,train,5,0,1,59163
pos,POS-C029650,Clc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1,train,5,0,1,116966
pos,POS-C029651,Clc1ccc2nsnc2c1NC1=NCCN1,train,27,0,1,445052
pos,POS-C029652,Clc1ccc2oc(Cc3nc4cc(Cl)ccc4o3)nc2c1,train,1,0,1,515461
pos,POS-C029653,Clc1ccc2oc(N3CC(COc4cccnc4)C3)nc2c1,train,5,0,1,515869
pos,POS-C029656,Clc1cccc(-c2cc3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nccn3n2)c1,train,5,0,1,363479
pos,POS-C029657,Clc1cccc(-c2ccc(CNCC3CCNCC3)o2)c1,train,8,0,1,182074
pos,POS-C029658,Clc1cccc(-c2ccc(CNCCCn3ccnc3)o2)c1,train,13,0,1,170135
pos,POS-C029661,Clc1cccc(-c2nnc(NC3CCN(C4CC4)CC3)o2)c1,train,5,0,1,136900
pos,POS-C029662,Clc1cccc(-c2nnc3sc(-c4cnccn4)nn23)c1,train,5,0,1,54055
pos,POS-C029665,Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1,train,5,0,1,157500
pos,POS-C029667,Clc1cccc(CN2CCN(Cc3cccnc3)CC2)c1,train,7,0,1,178365
pos,POS-C029668,Clc1cccc(CN=C2Nc3ccccc3NC23CCNCC3)c1,train,21,0,1,254914
pos,POS-C029670,Clc1cccc(CNCc2ccc3c(c2)OCO3)c1Cl,train,8,0,1,85097
pos,POS-C029671,Clc1cccc(COc2ccccc2CNc2ncn[nH]2)c1,train,8,0,1,122748
pos,POS-C029672,Clc1cccc(COc2cncc(N3CCNCC3)n2)c1,train,5,0,1,95287
pos,POS-C029673,Clc1cccc(CSc2ccc(-c3ccco3)nn2)c1,train,8,0,1,82397
pos,POS-C029674,Clc1cccc(CSc2ncn(-c3ccccc3)n2)c1,train,5,0,1,83387
pos,POS-C029676,Clc1cccc(Cl)c1CNCCCN1CCOCC1,train,8,0,1,455082
pos,POS-C029678,Clc1cccc(Cl)c1COc1cccc(CNc2ncn[nH]2)c1,train,5,0,1,119862
pos,POS-C029679,Clc1cccc(Cl)c1CSc1nnc(-c2ccc[nH]2)o1,train,5,0,1,54589
pos,POS-C029681,Clc1cccc(Cl)c1CSc1nnc(CN2CCOCC2)n1-c1ccccc1,train,8,0,1,281250
pos,POS-C029683,Clc1cccc(N2C=Nn3c(nnc3SCc3ccccc3)C2)c1,train,8,0,1,465784
pos,POS-C029684,Clc1cccc(N2CCN(Cc3ccncc3)CC2)c1Cl,train,8,0,1,517049
pos,POS-C029686,Clc1cccc(N2CCN(c3nnc(C4CC4)s3)CC2)c1,train,5,0,1,95423
pos,POS-C029687,Clc1cccc(Nc2nc3nonc3nc2N2CCCCC2)c1,train,4,0,1,89601
pos,POS-C029692,Clc1cccc2sc(N3CCN(c4ccccn4)CC3)nc12,train,8,0,1,122885
pos,POS-C029693,Clc1ccccc1-c1[nH]ncc1-c1nnnn1-c1ccccc1,train,8,0,1,460696
pos,POS-C029695,Clc1ccccc1-c1nnc2n1N=C(c1cccs1)CS2,train,8,0,1,80647
pos,POS-C029696,Clc1ccccc1-c1noc(Cc2nc(-c3ccc4c(c3)OCO4)cs2)n1,train,8,0,1,238638
pos,POS-C029697,Clc1ccccc1-n1ncc2c(NC3CCCC3)ncnc21,train,8,0,1,125812
pos,POS-C029698,Clc1ccccc1-n1ncc2c(NCc3ccco3)ncnc21,train,8,0,1,117217
pos,POS-C029699,Clc1ccccc1-n1ncc2c1ncn1nc(-c3ccco3)nc21,train,16,0,1,155531
pos,POS-C029700,Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,train,5,0,1,328495
pos,POS-C029703,Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,train,10,0,1,461205
pos,POS-C029704,Clc1ccccc1CN1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1,train,8,0,1,545292
pos,POS-C029705,Clc1ccccc1CN1CCc2sccc2C1,train,32,0,1,60654
pos,POS-C029707,Clc1ccccc1COc1ccc(CNCc2ccccn2)cc1,train,8,0,1,279146
pos,POS-C029708,Clc1ccccc1COc1cccc(CNCc2cccnc2)c1,train,8,0,1,279130
pos,POS-C029709,Clc1ccccc1COc1ccccc1CNCc1ccncc1,train,8,0,1,279122
pos,POS-C029710,Clc1ccccc1CSc1nncn1NCc1ccccc1,train,5,0,1,122880
pos,POS-C029711,Clc1ccccc1Cn1cc(I)cn1,train,13,0,1,447518
pos,POS-C029712,Clc1ccccc1Cn1nnc2c(N3CCCCC3)ncnc21,train,8,0,1,129931
pos,POS-C029713,Clc1ccccc1N1CCN(c2cc(C3CC3)ncn2)CC1,train,6,0,1,523861
pos,POS-C029715,Clc1ccccc1Nc1ncnc2sc3c(c12)CCC3,train,13,0,2,83361
pos,POS-C029717,Clc1ccccc1Oc1ncccc1CN1CCCCC1,train,8,0,1,173962
pos,POS-C029718,Clc1cccnc1N1CC2CN(Cc3ccccc3)CC2C1,train,8,0,1,216035
pos,POS-C029719,Clc1cnc(N2CCC(N3CCc4sccc4C3)CC2)nc1,train,8,0,1,518655
pos,POS-C029720,Clc1cnc(N2CCC3CN(c4ccccn4)CC32)nc1,train,8,0,1,92259
pos,POS-C029721,Clc1cnc(N2CCCC(c3nc4ccccc4o3)C2)nc1,train,5,0,1,122735
pos,POS-C029724,Clc1cnc(NCC(c2ccsc2)c2ccco2)nc1,train,8,0,1,57403
pos,POS-C029725,Clc1cnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)c(Cl)c1,train,8,0,1,24931
pos,POS-C029726,Clc1cnc(OC2CCN(CCCc3ccccc3)CC2)nc1,train,8,0,1,223330
pos,POS-C029727,Clc1cnc(OC2CCN(c3ccnc(C4CC4)n3)CC2)nc1,train,8,0,1,133511
pos,POS-C029728,Clc1cnc(OC2CCN(c3nc4cnccc4s3)CC2)nc1,train,8,0,1,87180
pos,POS-C029730,Clc1cnc2nc(NC3CCN(CC4CCOC4)CC3)ccc2c1,train,8,0,1,226810
pos,POS-C029731,Clc1cnccc1N1CC(Cn2cc(Br)cn2)C1,train,8,0,1,449135
pos,POS-C029733,Clc1cnccc1N1CCC2CN(c3ccccn3)CC21,train,8,0,1,517075
pos,POS-C029734,Clc1cnccc1N1CCN(c2cc(N3CCCC3)ncn2)CC1,train,8,0,1,182305
pos,POS-C029735,Clc1cnccc1OCC1CCN(CC2COCCO2)CC1,train,8,0,1,150148
pos,POS-C029736,Clc1cnccc1OCC1CCN(CCn2cccn2)CC1,train,8,0,1,144867
pos,POS-C029737,Clc1cnccc1OCC1CCN(Cc2ccccn2)CC1,train,5,0,1,468977
pos,POS-C029738,Clc1cnccc1OCC1CCN(c2ccncc2Cl)CC1,train,5,0,1,129325
pos,POS-C029739,Clc1cnccc1OCC1CCN(c2nccn3nccc23)CC1,train,16,0,2,170354
pos,POS-C029740,Clc1cnn(C2CC3CCC(C2)N3CC2CCOCC2)c1,train,8,0,1,152257
pos,POS-C029742,Clc1cnn(C2CC3CCC(C2)N3Cc2cccnc2)c1,train,8,0,1,136872
pos,POS-C029743,Clc1cnn(CC2CN(Cc3nc4c(s3)CCC4)C2)c1,train,8,0,1,68094
pos,POS-C029744,Clc1cnn(CC2CN(c3ncc4cc(Br)ccc4n3)C2)c1,train,8,0,1,84848
pos,POS-C029745,Clc1cnn(CC2CN(c3ncnc4ccsc34)C2)c1,train,8,0,1,37886
pos,POS-C029747,Clc1nc(NCc2ccccc2)nc(NCc2ccccc2)n1,train,5,0,1,522498
pos,POS-C029748,Cn1/c(=N/N)sc2ccccc21,train,10,0,1,438798
pos,POS-C029749,Cn1/c(=N/N=C/c2ccc(Br)cc2)sc2ccccc21,train,8,0,1,511997
pos,POS-C029751,Cn1[nH]c(=O)c2c1CN(C(=O)COc1cc(F)cc(F)c1)CC2,train,8,0,1,89656
pos,POS-C029752,Cn1[nH]c(CN2CCC(COc3ccccc3)CC2)nc1=O,train,8,0,1,148957
pos,POS-C029753,Cn1[nH]cc(C(=O)O)c1=O,train,5,0,1,427625
pos,POS-C029754,Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21,train,7,0,1,158288
pos,POS-C029756,Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C4CC(F)(F)C4)n3)(CC1)CC2,train,7,0,1,365255
pos,POS-C029757,Cn1c(-c2ccccn2)nn(CCNC(=O)Cc2cccs2)c1=O,train,5,0,1,517528
pos,POS-C029758,Cn1c(-c2ccn[nH]2)nnc1N1CCC(N2CCCS2(=O)=O)CC1,train,8,0,1,77464
pos,POS-C029759,Cn1c(-c2n[nH]c(=O)c3ccccc23)nnc1N1CCC(c2ccc(C(F)(F)F)cc2)C1,train,6,0,1,330226
pos,POS-C029762,Cn1c(=O)[nH]c(=O)c2[nH]c(CCC(=O)N3CCC(C(=O)Nc4cccc(F)c4)CC3)nc21,train,8,0,1,315421
pos,POS-C029763,Cn1c(=O)[nH]c(=O)c2[nH]cnc21,train,5,0,1,429943
pos,POS-C029764,Cn1c(=O)[nH]c(=O)c2c(C3C(=O)Nc4ccccc43)c(-c3ccc4ccccc4c3)[nH]c21,train,5,0,1,373356
pos,POS-C029765,Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(Br)cc3)nnc1n2Cc1ccc(F)cc1,train,5,0,1,273884
pos,POS-C029766,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCC(Cc3ccccc3)CC1)n2Cc1ccccc1F,train,8,0,1,377119
pos,POS-C029767,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCN1CCCCC1,train,8,0,1,237136
pos,POS-C029770,Cn1c(=O)[nH]c(=O)c2cc(C(=O)NCCOc3ncccc3Cl)cnc21,train,5,0,1,120264
pos,POS-C029771,Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O,train,1,0,1,510211
pos,POS-C029772,Cn1c(=O)[nH]c2cc(C(=O)N3CCC(Oc4ccccc4Cl)C3)ccc21,train,5,0,1,244899
pos,POS-C029774,Cn1c(=O)[nH]c2ccc(C(=O)N3CCOC(c4ccco4)C3)cc21,train,5,0,1,168081
pos,POS-C029776,Cn1c(=O)[nH]c2ccc(C(=O)NCC3(c4ccccc4Cl)CCOCC3)cc21,train,5,0,1,486993
pos,POS-C029777,Cn1c(=O)[nH]c2ccc(C(=O)NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)cc21,train,8,0,1,364167
pos,POS-C029778,Cn1c(=O)[nH]c2ccc(C(=O)O)cc21,train,5,0,1,445717
pos,POS-C029779,Cn1c(=O)[nH]c2nc[nH]c2c1=O,train,5,0,1,429938
pos,POS-C029780,Cn1c(=O)[nH]c2ncc(-c3cccc(C(=O)NC4(C(F)F)CC4)c3)cc21,train,8,0,1,203519
pos,POS-C029781,Cn1c(=O)[nH]c2ncn(C)c2c1=O,train,5,0,1,433939
pos,POS-C029783,Cn1c(=O)[nH]cc(C(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)c1=O,train,5,0,1,135692
pos,POS-C029784,Cn1c(=O)c(-c2ccc(Cl)cc2)c(Cl)c2ccccc21,train,5,0,1,116269
pos,POS-C029787,Cn1c(=O)c(C(=O)N/N=C/c2cccc(F)c2)c(O)c2ccccc21,train,5,0,1,200166
pos,POS-C029788,Cn1c(=O)c(C(=O)N2CCN(c3ccccn3)CC2)nn(-c2ccc(Cl)cc2)c1=O,train,8,0,1,279333
pos,POS-C029789,Cn1c(=O)c(CNC(=O)c2ccc(F)c(F)c2F)cc2ccccc21,train,8,0,1,198936
pos,POS-C029790,Cn1c(=O)c(CNC(=O)c2cccnc2C(N)=O)cc2ccccc21,train,5,0,1,204797
pos,POS-C029791,Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(C[C@@H](O)CO)cnc21,train,4,0,1,161564
pos,POS-C029793,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21,train,8,0,1,533255
pos,POS-C029794,Cn1c(=O)c(Sc2ccc(Cl)cc2)c(O)c2ccccc21,train,8,0,1,515539
pos,POS-C029795,Cn1c(=O)c(Sc2ccccc2)c(Cl)c2ccccc21,train,8,0,1,117256
pos,POS-C029796,Cn1c(=O)c(Sc2ccccc2C(=O)O)c(O)c2ccccc21,train,8,0,1,158339
pos,POS-C029797,Cn1c(=O)c([S+]([O-])C2CCCCC2)c(O)c2ccccc21,train,10,0,1,140703
pos,POS-C029798,Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O,train,5,0,1,433980
pos,POS-C029799,Cn1c(=O)c2[nH]c(CN3CCC(O)(C(F)(F)F)C3)nc2n(C)c1=O,train,8,0,1,507768
pos,POS-C029800,Cn1c(=O)c2[nH]c(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)nc2n(C)c1=O,train,5,0,1,379171
pos,POS-C029801,Cn1c(=O)c2[nH]c(CN3CCc4ccccc4C3)nc2n(C)c1=O,train,5,0,1,177433
pos,POS-C029802,Cn1c(=O)c2[nH]cnc2n(C)c1=O,train,20,0,1,433934
pos,POS-C029803,Cn1c(=O)c2c(-c3ccccc3)n(C(C)(C)C)cc2n(C)c1=O,train,8,0,1,530557
pos,POS-C029804,Cn1c(=O)c2c(=O)c(Cc3ccccc3)c(O)[nH]c2n(C)c1=O,train,5,0,1,124397
pos,POS-C029805,Cn1c(=O)c2c(NCCc3c[nH]c4ccccc34)ccnc2n(C)c1=O,train,5,0,1,250306
pos,POS-C029806,Cn1c(=O)c2c(NCc3cccs3)ccnc2n(C)c1=O,train,8,0,1,61969
pos,POS-C029808,Cn1c(=O)c2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)ccnc2n(C)c1=O,train,8,0,1,492665
pos,POS-C029809,Cn1c(=O)c2c(SCC(=O)N3CCN(c4ccccc4)CC3)nc(C3CC3)nc2n(C)c1=O,train,5,0,1,356434
pos,POS-C029810,Cn1c(=O)c2c(SCC(=O)NCc3ccco3)nc(CC(C)(C)C)nc2n(C)c1=O,train,8,0,1,295691
pos,POS-C029813,Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1,train,7,0,1,489024
pos,POS-C029814,Cn1c(=O)c2c(nc(-c3ccccc3)n2C)n(Cc2ccccc2)c1=O,train,5,0,1,278249
pos,POS-C029815,Cn1c(=O)c2c(nc(N)n2CCCOc2ccccc2)n(C)c1=O,train,8,0,1,140271
pos,POS-C029818,Cn1c(=O)c2c(nc3n2CC(C(C)(C)C)=NN3CC(=O)OCc2ccccc2)n(C)c1=O,train,5,0,1,341436
pos,POS-C029819,Cn1c(=O)c2c(ncn2C)n(C)c1=O,train,5,0,1,435199
pos,POS-C029820,Cn1c(=O)c2c(ncn2CC(=O)NCc2ccsc2)n(C)c1=O,train,5,0,1,64568
pos,POS-C029822,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccccc2-c2cn3c(n2)CCCC3)n(C)c1=O,train,8,0,1,336816
pos,POS-C029823,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccncc2)n(C)c1=O,train,8,0,1,62153
pos,POS-C029825,Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,train,5,0,1,439702
pos,POS-C029826,Cn1c(=O)c2c(ncn2CC(O)CN2CCN(c3ncccn3)CC2)n(C)c1=O,train,8,0,1,531498
pos,POS-C029828,Cn1c(=O)c2c(ncn2CC2CCCOC2)n(C)c1=O,train,8,0,1,49387
pos,POS-C029829,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,train,13,0,1,448072
pos,POS-C029830,Cn1c(=O)c2c(ncn2CCC(=O)Nc2ccncc2F)n(C)c1=O,train,5,0,1,512948
pos,POS-C029831,Cn1c(=O)c2c(ncn2CCCOC2c3ccccc3CCc3ccccc32)n(C)c1=O,train,5,0,1,377363
pos,POS-C029832,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,train,16,0,1,502454
pos,POS-C029833,Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O,train,5,0,1,255022
pos,POS-C029836,Cn1c(=O)c2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,train,4,0,1,273856
pos,POS-C029839,Cn1c(=O)c2cc(C(=O)NC3CCN(c4ccc(F)cc4F)C3)cnc2n(C)c1=O,train,8,0,1,279529
pos,POS-C029841,Cn1c(=O)c2cc(C(=O)NCc3ccccc3)n(CC3CCCO3)c2n(C)c1=O,train,5,0,1,318653
pos,POS-C029842,Cn1c(=O)c2cc(C(=O)NCc3cccnc3)sc2n(C)c1=O,train,8,0,1,88514
pos,POS-C029843,Cn1c(=O)c2cc(C(=O)Nc3ccc(CCN4CCOCC4)cc3)n(C)c2n(C)c1=O,train,8,0,1,342519
pos,POS-C029845,Cn1c(=O)c2cc(NC(=O)CCC3CCNC3)cnc2n(C)c1=O,train,8,0,1,146749
pos,POS-C029846,Cn1c(=O)c2ccc(C(=O)N3CCC(c4ccc5cccnc5n4)CC3)cc2n1C,train,8,0,1,352724
pos,POS-C029847,Cn1c(=O)c2ccccc2n2c(CN3CCC(C(=O)N4CCCCC4)CC3)nnc12,train,8,0,1,343579
pos,POS-C029848,Cn1c(=O)c2nc(-c3ccccn3)c(-c3ccccn3)nc2n(C)c1=O,train,6,0,1,201015
pos,POS-C029849,Cn1c(=O)c2nc(CCC(=O)NC3CCCCC3)c(=O)[nH]c2n(C)c1=O,train,5,0,1,191568
pos,POS-C029850,Cn1c(=O)c2nc(Cl)c(-c3ccccc3)nc2n(C)c1=O,train,5,0,1,56289
pos,POS-C029851,Cn1c(=O)c2nc(SCC(=O)N3CCCc4ccccc43)n(C)c2n(C)c1=O,train,5,0,1,257395
pos,POS-C029853,Cn1c(=O)c2sccc2n2c(CN3CCC(Cc4ccc(F)cc4)C3)nnc12,train,8,0,1,281973
pos,POS-C029855,Cn1c(=O)cc(C(=O)NC2CCOC(C)(C)C2)c2ccccc21,train,5,0,1,224342
pos,POS-C029857,Cn1c(=O)cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,train,5,0,1,478017
pos,POS-C029858,Cn1c(=O)cc(N2CC3CN(c4ccncn4)CC3C2)[nH]c1=O,train,8,0,1,514014
pos,POS-C029859,Cn1c(=O)cc(N2CCC(N)CC2)[nH]c1=O,train,5,0,1,5357
pos,POS-C029861,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2cc(F)ccc2C#N)c1=O,train,29,0,1,216838
pos,POS-C029862,Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O,train,21,0,1,474904
pos,POS-C029864,Cn1c(=O)ccc2ccc(NC(=O)NC3(C)CCCc4ccccc43)cc21,train,8,0,1,335925
pos,POS-C029865,Cn1c(=O)ccc2ccc(NC(=O)NC3CC3)cc21,train,5,0,1,63968
pos,POS-C029866,Cn1c(=O)ccc2ccc(NC(=O)NCCN3CCc4ccccc43)cc21,train,5,0,1,313645
pos,POS-C029867,Cn1c(=O)ccn(CC(=O)N2CCCC2c2cccc3ccccc23)c1=O,train,5,0,1,311189
pos,POS-C029869,Cn1c(=O)n(C)c2cc(CNc3ccc(Cl)c(C(=O)O)c3)ccc21,train,5,0,1,163438
pos,POS-C029870,Cn1c(=O)n(C)c2cc(S(=O)(=O)N3CCCC3C(=O)O)ccc21,train,5,0,1,69520
pos,POS-C029873,Cn1c(=O)n(CC(=O)N2CCCC2c2ccsc2)c2ccccc21,train,5,0,1,213431
pos,POS-C029875,Cn1c(=O)n(CC2CCCO2)c(=O)c2c3cccnc3sc21,train,10,0,2,90745
pos,POS-C029876,Cn1c(=O)n(CCC(=O)N2CCCC(C(N)=O)C2)c2ccccc21,train,8,0,1,188496
pos,POS-C029877,Cn1c(=O)n(CCC(=O)O)c2ccccc21,train,8,0,1,13287
pos,POS-C029880,Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1,train,5,0,1,348838
pos,POS-C029881,Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2c1nc(CN1CCOCC1)n2CC(N)=O,train,8,0,1,288860
pos,POS-C029882,Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c(N3CCN(C(=O)C4CC4)CC3)ccnc21,train,8,0,1,353335
pos,POS-C029883,Cn1c(=O)n(Cc2ccccc2F)c(=O)c2c1nc1n2CCN1Cc1ccco1,train,8,0,1,277678
pos,POS-C029885,Cn1c(=O)oc2cc(NC(=O)NCC3CCN(c4ccc(F)cc4)C3)ccc21,train,5,0,1,284642
pos,POS-C029886,Cn1c(=O)oc2cc(S(=O)(=O)N3CCC(N4CCNCC4)C3)ccc21,train,5,0,1,149604
pos,POS-C029887,Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4CNCCCO4)cc3)cc21,train,8,0,1,353825
pos,POS-C029888,Cn1c(=O)oc2ccc(CNC(=O)NC[C@H]3C[C@@H]3c3ccccc3)cc21,train,5,0,1,482719
pos,POS-C029890,Cn1c(C(=O)N2CCCC(C(=O)N3CCOCC3)C2)c(Cl)c2ccccc21,train,8,0,1,291614
pos,POS-C029891,Cn1c(C(=O)N2CCCC(C(=O)O)C2)cc(=O)c2ccccc21,train,5,0,1,171598
pos,POS-C029892,Cn1c(C(=O)N2CCCC2)nnc1N1CCC(C)(c2cccc(Cl)c2)CC1,train,5,0,1,296180
pos,POS-C029893,Cn1c(C(=O)N2CCN(S(=O)(=O)N3CCCC3)CC2)c(Br)c2ccccc21,train,5,0,1,226681
pos,POS-C029897,Cn1c(C(=O)NC2CCN(c3ccccn3)C2)cc2ccccc21,train,8,0,1,253568
pos,POS-C029898,Cn1c(C(=O)NC2CCOC(C)(C)C2)cc2ccccc21,train,5,0,1,186499
pos,POS-C029899,Cn1c(C(=O)NCC2CCCO2)cc2c(=O)oc3ccccc3c21,train,7,0,1,210945
pos,POS-C029900,Cn1c(C(=O)NCCNC(=O)c2c(-n3cnnn3)sc3c2CCC3)cc2ccccc21,train,5,0,1,311836
pos,POS-C029901,Cn1c(C(=O)NCc2ccccc2)cc2c(=O)n3ccccc3nc21,train,6,0,1,242030
pos,POS-C029902,Cn1c(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc2ccccc21,train,5,0,1,246263
pos,POS-C029903,Cn1c(C(=O)Nc2ccc(C(=O)NC3CC3)cc2)cccc1=O,train,5,0,1,167614
pos,POS-C029904,Cn1c(C(=O)Nc2ccccc2F)cc2c(=O)oc3ccccc3c21,train,5,0,1,238936
pos,POS-C029905,Cn1c(C(=O)Nc2cccnc2)cc2c(=O)n3ccccc3nc21,train,5,0,1,158173
pos,POS-C029907,Cn1c(C(=O)O)c[nH]c1=O,train,5,0,1,427630
pos,POS-C029909,Cn1c(C(=O)O)cc2c(=O)n3ccccc3nc21,train,8,0,1,35368
pos,POS-C029913,Cn1c(C(C)(C)N)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O,train,5,0,1,137525
pos,POS-C029914,Cn1c(C(F)(F)C(=O)O)nc2ccccc21,train,8,0,1,7777
pos,POS-C029915,Cn1c(C(F)(F)F)nc2cc(C(=O)O)ccc21,train,6,0,1,6848
pos,POS-C029916,Cn1c(C(F)(F)F)nc2cncc(C(=O)N(CC3CC3)c3cccnc3)c21,train,8,0,1,203617
pos,POS-C029917,Cn1c(C(F)(F)F)nc2cncc(C(=O)O)c21,train,6,0,1,444095
pos,POS-C029919,Cn1c(C(F)(F)F)nn(C2CCN(CC(=O)NC3CC3)CC2)c1=O,train,8,0,1,75170
pos,POS-C029920,Cn1c(C(F)(F)F)nn(C2CCN(Cc3ccccc3)CC2)c1=O,train,7,0,1,137365
pos,POS-C029921,Cn1c(C(F)(F)F)nn(CC(=O)NCCc2ccccc2)c1=O,train,5,0,1,63595
pos,POS-C029924,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccco2)c1=O,train,13,0,1,11464
pos,POS-C029926,Cn1c(C(F)F)nc2cc(C(=O)O)ccc21,train,8,0,1,7769
pos,POS-C029928,Cn1c(C2C(C3CC3)CCN2C(=O)COCCc2cccc(F)c2)n[nH]c1=O,train,8,0,1,294551
pos,POS-C029930,Cn1c(C2C(C3CC3)CCN2C(=O)c2cnc3c(c2)CCOC3)n[nH]c1=O,train,8,0,1,262962
pos,POS-C029931,Cn1c(C2C(C3CC3)CCN2c2ncnn3cccc23)n[nH]c1=O,train,8,0,1,518789
pos,POS-C029932,Cn1c(C2CC(=O)N(CCc3ccccc3)C2)nc2ccccc21,train,8,0,1,538955
pos,POS-C029934,Cn1c(C2CCC(CNC(=O)C3CC3)CC2)nc2ccccc21,train,13,0,1,266684
pos,POS-C029935,Cn1c(C2CCCCN2C(=O)NCc2ccccc2)nc2ccccc21,train,8,0,1,318143
pos,POS-C029936,Cn1c(C2CCCCN2C(=O)c2ccccn2)nc2ccccc21,train,8,0,1,253781
pos,POS-C029937,Cn1c(C2CCCCN2C(=O)c2ccco2)nc2ccccc21,train,8,0,1,473853
pos,POS-C029939,Cn1c(C2CCN(C(=O)OC(C)(C)C)C2)nc2ccccc21,train,8,0,1,470409
pos,POS-C029940,Cn1c(C2CCN(S(C)(=O)=O)CC2)nn(Cc2cccc(C(F)(F)F)c2)c1=O,train,5,0,1,182497
pos,POS-C029942,Cn1c(CCC(=O)O)nc2ccccc2c1=O,train,8,0,1,24357
pos,POS-C029943,Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,train,21,0,1,144705
pos,POS-C029944,Cn1c(CCCCCCC(=O)NO)nc2cc(N(CCCl)CCCl)ccc21,train,5,0,1,271029
pos,POS-C029946,Cn1c(CCNC(=O)c2cc(-c3ccccn3)n[nH]2)nc2ccccc21,train,8,0,1,247525
pos,POS-C029947,Cn1c(CCNC(=O)c2ccc(C(F)(F)F)cc2)nc2cccnc21,train,7,0,1,161802
pos,POS-C029949,Cn1c(CCNC(=O)c2cccc(C#N)c2)nnc1-c1ccccc1,train,8,0,1,243879
pos,POS-C029950,Cn1c(CCNC(=O)c2cn3ccccc3n2)nc2ccccc21,train,8,0,1,528809
pos,POS-C029951,Cn1c(CCc2ccccc2)nnc1SCC(=O)N1CCOCC1,train,8,0,1,188300
pos,POS-C029952,Cn1c(CCc2ccccc2)nnc1SCC(=O)c1ccccc1,train,6,0,1,249886
pos,POS-C029953,Cn1c(CN2CCC(C3(C)NC(=O)NC3=O)CC2)nnc1-c1ccc(Cl)cc1,train,8,0,1,261412
pos,POS-C029955,Cn1c(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc21,train,8,0,1,337229
pos,POS-C029956,Cn1c(CN2CCN(Cc3cccc(F)c3)CC2)nc2ccccc21,train,8,0,1,289072
pos,POS-C029957,Cn1c(CN2CCN(c3cccc(Cl)c3)CC2)nc2ccccc21,train,8,0,1,254935
pos,POS-C029958,Cn1c(CN2CCOCC2)nnc1SCc1ccccc1,train,8,0,1,107096
pos,POS-C029959,Cn1c(CNC(=O)C2(c3ccccc3)CCOCC2)nc2cc(F)ccc21,train,8,0,1,487032
pos,POS-C029962,Cn1c(CNC(=O)CN2CCOCC2)nc2ccccc21,train,8,0,1,459667
pos,POS-C029963,Cn1c(CNC(=O)Cc2noc3ccccc23)nc2ccccc21,train,8,0,1,204585
pos,POS-C029965,Cn1c(CNC(=O)c2ccccc2)nnc1SCc1ccc(Cl)c(Cl)c1,train,8,0,1,472099
pos,POS-C029966,Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br,train,13,0,1,158383
pos,POS-C029967,Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1,train,8,0,1,362841
pos,POS-C029968,Cn1c(CO)nnc1C1CCCNC1,train,8,0,1,443200
pos,POS-C029969,Cn1c(COC(=O)c2sc3ccccc3c2Cl)nc2ccccc21,train,8,0,1,198817
pos,POS-C029970,Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccccc2c1=O,train,7,0,1,276794
pos,POS-C029971,Cn1c(CSc2nc(=O)c3ccccc3[nH]2)nc2ccccc21,train,8,0,1,160196
pos,POS-C029972,Cn1c(CSc2nc3ccccc3n2C)nc2ccccc21,train,8,0,1,165622
pos,POS-C029976,Cn1c(Cc2ccccc2)nnc1SCC(=O)Nc1nncs1,train,5,0,1,62278
pos,POS-C029979,Cn1c(N)nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,train,5,0,1,16741
pos,POS-C029980,Cn1c(N)nc2ncc(-c3ccccc3)cc21,train,4,0,1,38788
pos,POS-C029982,Cn1c(N2CC3CN(C(=O)c4cnccn4)CC3C2)nc2ccccc21,train,5,0,1,254417
pos,POS-C029984,Cn1c(N2CC3CN(S(=O)(=O)N4CCCCCC4)CC3C2)nc2ccccc21,train,5,0,1,485061
pos,POS-C029985,Cn1c(N2CC3CN(c4ccc5nnc(C(F)(F)F)n5n4)CC3C2)cc(=O)n(C)c1=O,train,2,0,1,473570
pos,POS-C029986,Cn1c(N2CC3CN(c4nccc(C#N)n4)CC3C2)nc2ccccc21,train,5,0,1,250477
pos,POS-C029987,Cn1c(N2CCC(C(=O)NC(C)(C)C)C2)nc2cccnc21,train,8,0,1,151426
pos,POS-C029988,Cn1c(N2CCC(Cc3ccccc3)CC2)nc2cccnc21,train,6,0,1,534911
pos,POS-C029990,Cn1c(N2CCC(c3cccc(F)c3)CC2)cc(=O)n(C)c1=O,train,6,0,1,179268
pos,POS-C029991,Cn1c(N2CCC3CN(c4ccc(C#N)cn4)CC32)nc2cccnc21,train,8,0,1,250469
pos,POS-C029992,Cn1c(N2CCC3CN(c4ccccn4)CC32)nc2ccccc21,train,5,0,1,534473
pos,POS-C029993,Cn1c(N2CCCC(C(=O)N3CCSCC3)C2)nc2cccnc21,train,8,0,1,470632
pos,POS-C029994,Cn1c(N2CCCC(NS(=O)(=O)C3CC3)C2)nc2cccnc21,train,6,0,1,460110
pos,POS-C029995,Cn1c(N2CCCC(c3nc4ccccc4o3)C2)nc2cccnc21,train,8,0,1,250111
pos,POS-C029997,Cn1c(N2CCN(C(=O)c3ccco3)CC2)nc2sc3c(c2c1=O)CCC3,train,8,0,1,254219
pos,POS-C029998,Cn1c(N2CCN(Cc3ccccc3)C(=O)C2)nc2cccnc21,train,13,0,2,214601
pos,POS-C029999,Cn1c(N2CCN(c3ccccc3F)CC2)cc(=O)n(C)c1=O,train,8,0,1,462974
pos,POS-C030000,Cn1c(N2CCN(c3nc(C(C)(C)C)nc4c3CCC4)CC2)nc2ccccc2c1=O,train,6,0,1,370403
pos,POS-C030001,Cn1c(N2CCN(c3nc4ccccc4o3)CC2)nc2cccnc21,train,5,0,1,212001
pos,POS-C030003,Cn1c(N2CCOC(C(=O)NC3CC3)C2)nc2cccnc21,train,8,0,1,103963
pos,POS-C030004,Cn1c(N2CCO[C@@H](c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O,train,5,0,1,245804
pos,POS-C030005,Cn1c(N2CC[C@@H](NC(=O)Cc3cn4ccccc4n3)C2)cc(=O)n(C)c1=O,train,8,0,1,260731
pos,POS-C030006,Cn1c(N2CC[C@@H](NC(=O)Cn3cnc4ccccc43)C2)cc(=O)n(C)c1=O,train,8,0,1,260739
pos,POS-C030007,Cn1c(N2CC[C@@H](NCc3cc4c(cn3)OCCO4)C2)cc(=O)n(C)c1=O,train,5,0,1,229548
pos,POS-C030008,Cn1c(N2CC[C@@H](NS(=O)(=O)N3CCCC3)C2)cc(=O)n(C)c1=O,train,5,0,1,511598
pos,POS-C030009,Cn1c(N2CC[C@@H](Nc3nccc(-c4ccccc4F)n3)C2)cc(=O)n(C)c1=O,train,5,0,1,284667
pos,POS-C030010,Cn1c(N2CC[C@@H](Nc3ncnn4cccc34)C2)cc(=O)n(C)c1=O,train,5,0,1,140652
pos,POS-C030011,Cn1c(NC(=O)CCC2CCOCC2)nc2c(Cl)cccc21,train,8,0,1,141297
pos,POS-C030015,Cn1c(NCc2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O,train,8,0,1,60929
pos,POS-C030016,Cn1c(NCc2ccccc2)nc2sc3c(c2c1=O)CCCC3,train,8,0,1,214311
pos,POS-C030017,Cn1c(NCc2cscn2)nc2c(F)cccc21,train,8,0,1,22567
pos,POS-C030018,Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4ncc(C(F)(F)F)[nH]4)c3)ccc21,train,4,0,1,361561
pos,POS-C030019,Cn1c(Nc2ccc(Cl)c(C(F)(F)F)c2)cc(=O)n(C)c1=O,train,6,0,1,506724
pos,POS-C030020,Cn1c(O)c(C2=c3ccccc3=NC2=O)c2ccccc21,train,10,0,1,156860
pos,POS-C030021,Cn1c(OCC2CCC(C(F)(F)F)CC2)nn2c(C3CCOCC3)ncc2c1=O,train,8,0,1,266536
pos,POS-C030022,Cn1c(Oc2cc(Cl)cc(Cl)c2)cc(=O)n(C)c1=O,train,5,0,1,21514
pos,POS-C030023,Cn1c(Oc2ccc(Cl)c(Cl)c2)cc(=O)n(C)c1=O,train,10,0,2,21504
pos,POS-C030024,Cn1c(Oc2cccc(Cl)c2Cl)cc(=O)n(C)c1=O,train,5,0,1,21509
pos,POS-C030026,Cn1c(SCC(=O)N2CCC[C@H]2C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc21,train,8,0,1,391711
pos,POS-C030027,Cn1c(SCC(=O)N2N=C(c3ccc(F)cc3)CC2c2ccc(F)cc2)nnc1-c1ccncc1,train,8,0,1,373500
pos,POS-C030028,Cn1c(SCC(=O)NCc2cccs2)nnc1C1CCCCC1,train,8,0,1,149709
pos,POS-C030030,Cn1c(SCC(=O)Nc2ccccc2)nnc1-c1ccco1,train,8,0,1,88364
pos,POS-C030031,Cn1c(SCC(=O)Nc2ncn[nH]2)nc2ccsc2c1=O,train,5,0,1,10899
pos,POS-C030032,Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1,train,8,0,1,527256
pos,POS-C030034,Cn1c(SCC(=O)c2ccc(Cl)cc2)nc2ccccc21,train,8,0,1,118664
pos,POS-C030035,Cn1c(SCC(=O)c2ccc(Cl)cc2)nnc1-c1cccnc1,train,8,0,1,118850
pos,POS-C030038,Cn1c(SCc2c(Cl)cccc2Cl)nnc1C(O)c1ccccc1,train,5,0,1,161017
pos,POS-C030040,Cn1c(SCc2cc(=O)[nH]c3ccccc23)nc2ccccc2c1=O,train,5,0,1,477897
pos,POS-C030044,Cn1c(SCc2ccccc2Cl)nnc1-c1cccs1,train,8,0,1,57456
pos,POS-C030045,Cn1c(SCc2ccccc2F)nc2ccccc2c1=O,train,5,0,1,119209
pos,POS-C030046,Cn1c(SCc2n[nH]c(=S)o2)nnc1-c1ccccc1,train,13,0,1,22875
pos,POS-C030048,Cn1c(SCc2nnnn2-c2ccc(C(F)(F)F)cc2)nnc1-c1ccccc1Cl,train,8,0,1,198715
pos,POS-C030049,Cn1c(Sc2ccc3ccccc3n2)nc2c1c(=O)[nH]c(=O)n2C,train,5,0,1,119482
pos,POS-C030051,Cn1c(Sc2nnnn2-c2ccccc2)cc(=O)n(C)c1=O,train,5,0,1,38964
pos,POS-C030052,Cn1c(Sc2nnnn2-c2ccccc2)nc2ccccc21,train,5,0,1,84486
pos,POS-C030053,Cn1c([N+](=O)[O-])cnc1COC(N)=O,train,10,0,1,430813
pos,POS-C030054,Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(C(F)(F)F)cc1)C1=C(CC(C)(C)CC1=O)N2,train,8,0,1,489772
pos,POS-C030055,Cn1c2c(c3cc(O)ccc31)C(=O)C(Nc1ccc(Cl)cc1)=CC2=O,train,7,0,1,238881
pos,POS-C030058,Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O,train,5,0,1,361867
pos,POS-C030060,Cn1c2ccccc2c2nnc(SCc3ccccc3)nc21,train,5,0,1,465982
pos,POS-C030061,Cn1c2ccccc2n2c(SCc3cnc4ccccc4c3)nnc12,train,8,0,1,477933
pos,POS-C030063,Cn1cc(-c2c[nH]cc2C(=O)O)cn1,train,5,0,1,446372
pos,POS-C030065,Cn1cc(-c2cc(CNC(=O)Cc3cccs3)ccn2)cn1,train,6,0,1,128746
pos,POS-C030070,Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1,train,11,0,1,385725
pos,POS-C030071,Cn1cc(-c2cc3cncc(Br)c3cc2C(F)F)cn1,train,11,0,2,55031
pos,POS-C030072,Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1,train,5,0,1,353209
pos,POS-C030073,Cn1cc(-c2ccc(C(=O)N3CCC(c4ccnn4C)CC3)o2)cn1,train,7,0,1,474840
pos,POS-C030074,Cn1cc(-c2ccc(C(=O)O)nc2)cn1,train,8,0,1,9389
pos,POS-C030075,Cn1cc(-c2ccc(C(=O)O)o2)cn1,train,8,0,1,445766
pos,POS-C030076,Cn1cc(-c2ccc(CCNC(=O)C3CC=CCC3)s2)cn1,train,8,0,1,184111
pos,POS-C030078,Cn1cc(-c2ccc(CCNC(=O)CN3C(=O)CCC3=O)cc2)cn1,train,8,0,1,219027
pos,POS-C030081,Cn1cc(-c2ccc(CCNC(=O)NCc3ccccc3)s2)cn1,train,8,0,1,219576
pos,POS-C030084,Cn1cc(-c2ccc(CCNC(=O)c3cccn(C)c3=O)s2)cn1,train,8,0,1,172398
pos,POS-C030085,Cn1cc(-c2ccc(CCNC(=O)c3ccoc3)s2)cn1,train,8,0,1,90630
pos,POS-C030087,Cn1cc(-c2ccc(CNC(=O)Cn3cnc4ccccc43)cn2)cn1,train,13,0,2,247481
pos,POS-C030088,Cn1cc(-c2ccc(CNC(=O)c3cc4ccccc4s3)cn2)cn1,train,7,0,1,532853
pos,POS-C030089,Cn1cc(-c2ccc(CNC(=O)c3ccc4c(c3)OCO4)cn2)cn1,train,8,0,1,204835
pos,POS-C030090,Cn1cc(-c2ccc(F)c(C(=O)NCC3(C)CCCCC3O)c2)cn1,train,8,0,1,263796
pos,POS-C030091,Cn1cc(-c2ccc(F)c(C(=O)O)c2)cn1,train,8,0,1,505040
pos,POS-C030092,Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1,train,5,0,1,486002
pos,POS-C030093,Cn1cc(-c2ccc(F)cc2)cc1C(=O)NCCN1CCCCC1,train,8,0,1,535516
pos,POS-C030094,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,5,0,1,374944
pos,POS-C030095,Cn1cc(-c2ccc(S(=O)(=O)n3ccc(/C=C/C(=O)Nc4ccccc4N)c3)cc2)cn1,train,5,0,1,350204
pos,POS-C030096,Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1,train,8,0,1,373609
pos,POS-C030097,Cn1cc(-c2ccc3c(c2)CCN3)c2c(N)ncnc21,train,11,0,2,91210
pos,POS-C030098,Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21,train,7,0,1,548539
pos,POS-C030100,Cn1cc(-c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2)cn1,train,6,0,1,537274
pos,POS-C030102,Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1,train,5,0,1,471858
pos,POS-C030104,Cn1cc(-c2cccc(C(=O)O)c2)cn1,train,8,0,1,503602
pos,POS-C030106,Cn1cc(-c2ccccc2)nc1C(=O)O,train,8,0,1,503696
pos,POS-C030107,Cn1cc(-c2ccco2)nc1CCNC(=O)C1c2ccccc2Oc2ccccc21,train,8,0,1,548631
pos,POS-C030109,Cn1cc(-c2ccco2)nc1CCNC(=O)c1ccc(Cl)s1,train,8,0,1,86875
pos,POS-C030110,Cn1cc(-c2cccs2)nc1CCNC(=O)C1(c2ccc(Cl)cc2)CCCC1,train,8,0,1,337115
pos,POS-C030111,Cn1cc(-c2cccs2)nc1CCNC(=O)CCc1ccccc1,train,8,0,1,256776
pos,POS-C030112,Cn1cc(-c2cccs2)nc1CCNC(=O)Cc1ccc(F)cc1,train,8,0,1,209679
pos,POS-C030117,Cn1cc(-c2ccoc2C(=O)N2CC3CCCC3(N)C2)cn1,train,8,0,1,519288
pos,POS-C030118,Cn1cc(-c2ccoc2C(=O)O)cn1,train,8,0,1,445787
pos,POS-C030119,Cn1cc(-c2cn(C(C(=O)NC3CC3)c3ccc(F)cc3)nn2)cn1,train,8,0,1,167040
pos,POS-C030120,Cn1cc(-c2cn3ccc(C(=O)O)cc3n2)cn1,train,8,0,1,22018
pos,POS-C030122,Cn1cc(-c2cnc(N)c3c(-c4ccc5c(c4)CCN5C(=O)Cc4ccccc4)csc23)cn1,train,4,0,1,391094
pos,POS-C030123,Cn1cc(-c2cnc(OC3CCN(C(=O)C4(c5ccccc5)CCOCC4)CC3)nc2)cn1,train,4,0,1,379639
pos,POS-C030124,Cn1cc(-c2cnc(OC3CCN(C(=O)NCc4ccc(F)cc4)CC3)nc2)cn1,train,8,0,1,315405
pos,POS-C030125,Cn1cc(-c2cnc(OC3CCN(C(=O)c4ccc5c(=O)n(C)n(C)c5c4)CC3)nc2)cn1,train,8,0,1,355346
pos,POS-C030127,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cnn5c4OCCC5)CC3)nc2)cn1,train,8,0,1,539675
pos,POS-C030128,Cn1cc(-c2cnc(OC3CCN(C(=O)c4nc(-c5ccccc5)cs4)CC3)nc2)cn1,train,8,0,1,351565
pos,POS-C030130,Cn1cc(-c2cnc(OC3CCN(C4COCC4O)CC3)nc2)cn1,train,8,0,1,191475
pos,POS-C030131,Cn1cc(-c2cnc(OC3CCN(CC(=O)N4CCc5ccccc54)CC3)nc2)cn1,train,8,0,1,356421
pos,POS-C030133,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)nc2)cn1,train,8,0,1,141792
pos,POS-C030134,Cn1cc(-c2cnc(OC3CCN(S(=O)(=O)c4nccn4C)CC3)nc2)cn1,train,8,0,1,469773
pos,POS-C030135,Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1,train,5,0,1,374211
pos,POS-C030140,Cn1cc(-c2cncc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)cn1,train,8,0,1,193614
pos,POS-C030142,Cn1cc(-c2cnn3c(N)c(Br)c([C@H]4CCCNC4)nc23)cn1,train,5,0,1,98122
pos,POS-C030143,Cn1cc(-c2csc(NC(=O)C3CCOCC3)n2)cn1,train,5,0,1,46007
pos,POS-C030145,Cn1cc(-c2nc(C(=O)NC3CCN(c4nccn4C)CC3)cs2)cn1,train,5,0,1,185155
pos,POS-C030147,Cn1cc(-c2nc(C3CCCCCN3C(=O)C3CC3)no2)cn1,train,8,0,1,146437
pos,POS-C030148,Cn1cc(-c2nc(N[C@@H]3CCCC[C@@H]3N)c(F)c3c2C(=O)NC3)cn1,train,7,0,1,182749
pos,POS-C030149,Cn1cc(-c2ncc(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)s2)cn1,train,8,0,1,257483
pos,POS-C030150,Cn1cc(-c2ncc(C(=O)O)s2)cn1,train,8,0,1,438185
pos,POS-C030152,Cn1cc(-c2ncccc2C(=O)O)cn1,train,8,0,1,9425
pos,POS-C030153,Cn1cc(-c2ncccc2CNC(=O)CCC(=O)c2ccccc2)cn1,train,8,0,1,283198
pos,POS-C030154,Cn1cc(-c2ncccc2CNC(=O)OCC2CCCCO2)cn1,train,16,0,2,188564
pos,POS-C030155,Cn1cc(-c2ncccc2CNC(=O)OCc2ccccn2)cn1,train,5,0,1,168923
pos,POS-C030156,Cn1cc(-c2ncccc2CNC(=O)c2cncc(F)c2)cn1,train,8,0,1,120800
pos,POS-C030157,Cn1cc(-c2nccnc2CNC(=O)c2ccc3c(c2)OCO3)cn1,train,8,0,1,162815
pos,POS-C030158,Cn1cc(-c2nccnc2CNC(=O)c2ccccc2Cl)cn1,train,5,0,1,120181
pos,POS-C030159,Cn1cc(-c2nn(C)cc2C(=O)NCc2cccc(Cn3cccn3)c2)cn1,train,8,0,1,285536
pos,POS-C030162,Cn1cc(-c2nnnn2-c2ccccc2)c(=O)c2ccccc21,train,5,0,1,465685
pos,POS-C030163,Cn1cc(-c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)cn1,train,1,0,1,54540
pos,POS-C030165,Cn1cc(-c2nsc(NC(=O)c3ccn(CC(F)F)n3)n2)cn1,train,8,0,1,22457
pos,POS-C030166,Cn1cc(-n2cc(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)ccc2=O)cn1,train,8,0,1,308048
pos,POS-C030167,Cn1cc(-n2cc(C(=O)O)ccc2=O)cn1,train,8,0,1,9548
pos,POS-C030171,Cn1cc(/C=N/NC(=O)COc2ccccc2C#N)c2ccccc21,train,5,0,1,242036
pos,POS-C030174,Cn1cc(Br)c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)n1,train,5,0,1,91795
pos,POS-C030175,Cn1cc(Br)c(C(=O)N2CCOC3(CCOC3)C2)n1,train,8,0,1,450401
pos,POS-C030176,Cn1cc(Br)c(C(=O)NCc2ccc(F)cc2)n1,train,5,0,1,22110
pos,POS-C030177,Cn1cc(Br)c(C(=O)Nc2nc3ccccc3s2)n1,train,8,0,1,506494
pos,POS-C030179,Cn1cc(Br)cc(NC(=O)N2CC3(CCC3)C2c2ccccc2)c1=O,train,5,0,1,251219
pos,POS-C030180,Cn1cc(Br)cc(NC(=O)NC2(C(N)=O)CC2)c1=O,train,5,0,1,13931
pos,POS-C030181,Cn1cc(C#N)c(NC(=O)C2CCc3ccccc3C2)n1,train,5,0,1,127833
pos,POS-C030182,Cn1cc(C(=O)N(Cc2ccoc2)Cc2cccs2)nn1,train,5,0,1,61977
pos,POS-C030183,Cn1cc(C(=O)N2CC(CO)c3ccccc32)c(C(C)(C)C)n1,train,7,0,1,227327
pos,POS-C030186,Cn1cc(C(=O)N2CC3(CC(c4ccccc4)C3)C2)c(C(F)F)n1,train,8,0,1,212774
pos,POS-C030187,Cn1cc(C(=O)N2CC3CN(c4ccc(C(F)(F)F)cn4)CC3C2)c2ccccc21,train,8,0,1,332571
pos,POS-C030188,Cn1cc(C(=O)N2CC3CN(c4ncnc5c4ncn5C)CC3C2)c(C(F)F)n1,train,8,0,1,530058
pos,POS-C030189,Cn1cc(C(=O)N2CCC(COc3ccncc3Cl)CC2)nn1,train,5,0,1,98566
pos,POS-C030190,Cn1cc(C(=O)N2CCC(Cc3ccc(F)c(F)c3)CC2)nn1,train,8,0,1,133747
pos,POS-C030191,Cn1cc(C(=O)N2CCC(S(C)(=O)=O)C2)c(-c2cccs2)n1,train,5,0,1,510254
pos,POS-C030192,Cn1cc(C(=O)N2CCCC2)cc(NC(=O)c2cccs2)c1=O,train,13,0,1,131044
pos,POS-C030193,Cn1cc(C(=O)N2CCCC2c2cccc(F)c2)cn1,train,8,0,1,92791
pos,POS-C030194,Cn1cc(C(=O)N2CCCC2c2nc3ccccc3[nH]2)c2ccccc21,train,8,0,1,308959
pos,POS-C030195,Cn1cc(C(=O)N2CCCCC2Cc2ccccc2Br)ccc1=O,train,5,0,1,479524
pos,POS-C030196,Cn1cc(C(=O)N2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)c(C(F)F)n1,train,5,0,1,212370
pos,POS-C030197,Cn1cc(C(=O)N2CCN(c3ccc(C(F)(F)F)nn3)CC2)nn1,train,8,0,1,41679
pos,POS-C030198,Cn1cc(C(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c(C(F)F)n1,train,8,0,1,279661
pos,POS-C030199,Cn1cc(C(=O)NC2(C(=O)O)CC2)c2ccccc21,train,5,0,1,61609
pos,POS-C030200,Cn1cc(C(=O)NC2CCC(C(=O)O)CC2)c(-c2ccco2)n1,train,8,0,1,139087
pos,POS-C030201,Cn1cc(C(=O)NC2CCCC2)c2[nH]c(=O)n(-c3ccc(Cl)cc3)c(=O)c21,train,5,0,1,478716
pos,POS-C030202,Cn1cc(C(=O)NC2CCN(CC(F)(F)F)CC2)ccc1=O,train,8,0,1,71075
pos,POS-C030203,Cn1cc(C(=O)NC2CCN(c3nc4c(F)cccc4o3)CC2)cn1,train,8,0,1,171197
pos,POS-C030204,Cn1cc(C(=O)NC2CCNC23CCC3)ncc1=O,train,8,0,1,49276
pos,POS-C030205,Cn1cc(C(=O)NCC2(C(O)c3ccccc3)CC2)c(-c2cccnc2)n1,train,8,0,1,313650
pos,POS-C030206,Cn1cc(C(=O)NCC2(N3CCSCC3)CCOCC2)nn1,train,8,0,1,78808
pos,POS-C030207,Cn1cc(C(=O)NCC2(O)CCCCCC2)cn1,train,5,0,1,51885
pos,POS-C030208,Cn1cc(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)nn1,train,8,0,1,140109
pos,POS-C030209,Cn1cc(C(=O)NCC2CCN(C(=O)c3ncoc3-c3ccon3)CC2)cn1,train,8,0,1,530253
pos,POS-C030210,Cn1cc(C(=O)NCC2CCN(c3ccncc3)CC2)c(=O)c2cnn(C)c21,train,6,0,1,293616
pos,POS-C030211,Cn1cc(C(=O)NCCC2C(=O)Nc3ccccc32)c(C2CCCCC2)n1,train,8,0,1,543236
pos,POS-C030212,Cn1cc(C(=O)NCCc2ccccc2)c(S(=O)(=O)N2CCSCC2)n1,train,5,0,1,188786
pos,POS-C030214,Cn1cc(C(=O)NCCc2nc(-c3ccc(Cl)cc3)no2)c(C(F)F)n1,train,5,0,1,461432
pos,POS-C030215,Cn1cc(C(=O)NCCc2nc3ccccc3n2C)c2ccccc21,train,8,0,1,282979
pos,POS-C030216,Cn1cc(C(=O)NCCn2cc(-c3ccc(C(=O)O)cn3)nn2)cn1,train,5,0,1,91436
pos,POS-C030217,Cn1cc(C(=O)NCc2ccc(C(N)=O)cc2)c(-c2ccoc2)n1,train,5,0,1,165089
pos,POS-C030220,Cn1cc(C(=O)N[C@H](CC(N)=O)c2ccccc2)c2cc(F)ccc21,train,8,0,1,245648
pos,POS-C030222,Cn1cc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)cn1,train,5,0,1,475456
pos,POS-C030224,Cn1cc(C(=O)Nc2cccc(-c3cn[nH]c3)c2)c(C(C)(C)C)n1,train,7,0,1,221939
pos,POS-C030228,Cn1cc(C(=O)Nc2cnn(Cc3ccccc3)c2)c(C2CCCCC2)n1,train,8,0,1,320431
pos,POS-C030229,Cn1cc(C(=O)Nc2n[nH]c(-c3ccccc3F)n2)cn1,train,5,0,1,37082
pos,POS-C030230,Cn1cc(C(=O)O)[nH]c1=O,train,5,0,1,427620
pos,POS-C030231,Cn1cc(C(=O)O)c(-c2ccc(F)cc2F)n1,train,8,0,1,19873
pos,POS-C030232,Cn1cc(C(=O)O)c(-c2ccccc2Cl)n1,train,8,0,1,20575
pos,POS-C030233,Cn1cc(C(=O)O)c(-c2cccnc2)n1,train,8,0,1,9334
pos,POS-C030235,Cn1cc(C(=O)O)c(-c2coc3ccccc23)n1,train,8,0,1,451042
pos,POS-C030236,Cn1cc(C(=O)O)c(=O)c2cc(Cl)ccc21,train,5,0,1,448643
pos,POS-C030237,Cn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21,train,5,0,1,512925
pos,POS-C030238,Cn1cc(C(=O)O)c(C(C)(C)C)n1,train,9,0,1,442497
pos,POS-C030239,Cn1cc(C(=O)O)c(C2CC2)n1,train,8,0,1,434881
pos,POS-C030240,Cn1cc(C(=O)O)c(C2CC3CCC2C3)n1,train,8,0,1,29227
pos,POS-C030242,Cn1cc(C(=O)O)c(C2CCCCC2)n1,train,8,0,1,448285
pos,POS-C030246,Cn1cc(C(=O)O)c2c(c1=O)CCCC2,train,6,0,1,14966
pos,POS-C030247,Cn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21,train,5,0,1,398145
pos,POS-C030249,Cn1cc(C(=O)O)ccc1=O,train,10,0,1,433465
pos,POS-C030250,Cn1cc(C(=O)O)nn1,train,5,0,1,424683
pos,POS-C030251,Cn1cc(C(=O)[C@@H]2CCc3nc[nH]c3C2)c2ccccc21,train,16,0,1,167127
pos,POS-C030252,Cn1cc(C(C)(C)C(=O)O)cn1,train,8,0,1,558593
pos,POS-C030253,Cn1cc(C(CO)Nc2nc(-c3cnccn3)nc3sc4c(c23)CCCC4)cn1,train,8,0,1,285585
pos,POS-C030254,Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,train,6,0,1,456003
pos,POS-C030256,Cn1cc(C(N)=O)cc1C(=O)NC[C@@H]1C[C@H]1c1ccccc1,train,8,0,1,175344
pos,POS-C030257,Cn1cc(C(N)=O)ccc1=O,train,5,0,1,433849
pos,POS-C030258,Cn1cc(C(O)C(=O)O)cn1,train,5,0,1,430753
pos,POS-C030259,Cn1cc(C2=C(c3c4n(c5ccccc35)CCC(CN)C4)C(=O)NC2=O)c2ccccc21,train,8,0,1,384206
pos,POS-C030261,Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,train,13,0,1,410199
pos,POS-C030264,Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,train,8,0,1,550128
pos,POS-C030265,Cn1cc(C2C(C(=O)O)CC(=O)N2C(C)(C)C)cn1,train,8,0,1,50265
pos,POS-C030266,Cn1cc(C2CC(C(=O)O)CN(C(=O)c3ccncc3)C2)cn1,train,8,0,1,135702
pos,POS-C030269,Cn1cc(C2CCCCN2c2cc(C(F)(F)F)ncn2)cn1,train,8,0,1,65856
pos,POS-C030270,Cn1cc(C2CCCN(C(=O)c3ccc4ncsc4c3)C2)cn1,train,8,0,1,172984
pos,POS-C030272,Cn1cc(C2CCCN2C(=O)NC2C3CCOC3C23CCC3)cn1,train,8,0,1,235170
pos,POS-C030273,Cn1cc(C2CCN(C(=O)COc3ccccc3Cl)CC2)cn1,train,8,0,1,178392
pos,POS-C030274,Cn1cc(C2CN(C(=O)Cc3cccs3)Cc3ccccc32)cn1,train,5,0,1,249898
pos,POS-C030277,Cn1cc(C2CN(C(=O)c3ccccc3F)Cc3ccccc32)cn1,train,12,0,1,277588
pos,POS-C030279,Cn1cc(C2c3ccccc3C(=O)N2CCO)c2ccccc21,train,8,0,1,246068
pos,POS-C030281,Cn1cc(CC(=O)N2CC(Nc3ncccn3)C2)c2ccccc21,train,5,0,1,214789
pos,POS-C030282,Cn1cc(CC(=O)N2CC3CN(c4nccc(C(F)(F)F)n4)CC3C2)c2ccccc21,train,8,0,1,545121
pos,POS-C030283,Cn1cc(CC(=O)N2CCC(COc3ccc(F)cn3)C2)c2ccccc21,train,5,0,1,487040
pos,POS-C030285,Cn1cc(CC(=O)N2CCCC(CCC(=O)O)C2)c(C(F)(F)F)n1,train,8,0,1,514343
pos,POS-C030286,Cn1cc(CC(=O)NC2(C(N)=O)CCCCC2)cn1,train,5,0,1,51450
pos,POS-C030288,Cn1cc(CC(=O)NCCn2ncccc2=O)c2ccccc21,train,8,0,1,172219
pos,POS-C030289,Cn1cc(CC(=O)NCc2nc(-c3ccccc3)no2)c2ccccc21,train,8,0,1,278262
pos,POS-C030295,Cn1cc(CCC(=O)N2CCCC2Cc2cccc(F)c2)cn1,train,8,0,1,223768
pos,POS-C030296,Cn1cc(CCC(=O)O)c2ccccc21,train,5,0,1,449571
pos,POS-C030297,Cn1cc(CCC(=O)O)cn1,train,8,0,1,557905
pos,POS-C030298,Cn1cc(CCC(=O)O)nn1,train,5,0,1,430993
pos,POS-C030301,Cn1cc(CCNC(=O)N2CCCC2c2ccc(F)cc2)cn1,train,8,0,1,182699
pos,POS-C030303,Cn1cc(CCNC(=O)c2cc(=O)[nH]c3ccccc23)c2ccccc21,train,8,0,1,307044
pos,POS-C030304,Cn1cc(CCNC(=O)c2cc(Br)cnc2C2CC2)cn1,train,5,0,1,458113
pos,POS-C030305,Cn1cc(CCNc2nccn3nc(C(F)(F)F)cc23)cn1,train,8,0,1,40051
pos,POS-C030306,Cn1cc(CCn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2)cn1,train,5,0,1,280737
pos,POS-C030308,Cn1cc(CN2CCC(N)C2)c(C(N)=O)n1,train,5,0,1,5650
pos,POS-C030309,Cn1cc(CN2CCC3CN(c4ccc(C#N)cn4)CC32)cn1,train,8,0,1,181558
pos,POS-C030310,Cn1cc(CN2CCCNC(=O)C2Cc2ccccc2)cn1,train,5,0,1,187488
pos,POS-C030312,Cn1cc(CN2CCS(=O)(=O)CC2)c(C2CCCC2)n1,train,5,0,1,455542
pos,POS-C030313,Cn1cc(CN2Cc3ccccc3CC2C(=O)O)nn1,train,5,0,1,510096
pos,POS-C030314,Cn1cc(CNC(=O)Nc2cnc(C(C)(C)C)nc2)cn1,train,8,0,1,76080
pos,POS-C030315,Cn1cc(CNC(=O)c2cccc(I)c2)cn1,train,8,0,1,24008
pos,POS-C030316,Cn1cc(CNCC2(O)CCCc3ccccc32)c(-c2ccncc2)n1,train,8,0,1,318078
pos,POS-C030317,Cn1cc(CNCC2CCCc3ccc(C(=O)O)cc32)cn1,train,5,0,1,183019
pos,POS-C030319,Cn1cc(CN[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)c(C2CC2)n1,train,5,0,1,192164
pos,POS-C030321,Cn1cc(C[C@H](N)C(=O)O)c2ccccc21,train,5,0,1,449865
pos,POS-C030322,Cn1cc(Cl)c(C(=O)N(Cc2ccccc2)c2ccccn2)n1,train,5,0,1,161366
pos,POS-C030323,Cn1cc(Cl)c(C(=O)N/N=C/c2ccc3c4c(cccc24)CC3)n1,train,8,0,1,201527
pos,POS-C030324,Cn1cc(Cl)c(C(=O)N2CCN(C3CCC3)CC2)n1,train,8,0,1,49897
pos,POS-C030325,Cn1cc(Cl)c(C(=O)NNC(=S)Nc2cccc(Cl)c2)n1,train,5,0,1,22205
pos,POS-C030327,Cn1cc(Cl)cc1C(=O)N1CCCC(C(C)(C)C(=O)O)C1,train,5,0,1,107701
pos,POS-C030328,Cn1cc(Cl)cc1C(=O)NC1(C(=O)O)CCSC1,train,5,0,1,14072
pos,POS-C030330,Cn1cc(Cn2cc(CC(C)(O)c3cccs3)nn2)cn1,train,5,0,1,454586
pos,POS-C030332,Cn1cc(I)c(C(=O)NC2CCCCC2)n1,train,8,0,1,17276
pos,POS-C030333,Cn1cc(I)c(C(=O)NCC2CCCO2)n1,train,5,0,1,4302
pos,POS-C030334,Cn1cc(I)c(C(=O)Nc2ccon2)n1,train,8,0,1,437923
pos,POS-C030335,Cn1cc(I)c(C(=O)Nc2nccs2)n1,train,8,0,1,437939
pos,POS-C030336,Cn1cc(N2CC(C(=O)N3CCOCC3(C)C)CCC2=O)cn1,train,8,0,1,464691
pos,POS-C030338,Cn1cc(N2CC(C(=O)O)CCC2=O)cn1,train,8,0,1,3305
pos,POS-C030339,Cn1cc(N2CCC(N3C(=O)C4CCCCN4C3=O)C2=O)cn1,train,5,0,1,104000
pos,POS-C030341,Cn1cc(N2CCC(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)CC2)c(=O)n(C)c1=O,train,8,0,1,358570
pos,POS-C030342,Cn1cc(N2CCC(NC(=O)c3cc(F)cc(Cl)c3)CC2)c(=O)n(C)c1=O,train,5,0,1,216004
pos,POS-C030343,Cn1cc(N2CCC(NS(=O)(=O)C3CC3)CC2)c(=O)n(C)c1=O,train,8,0,1,78432
pos,POS-C030344,Cn1cc(N2CCC(Nc3ncc(Br)cn3)CC2)c(=O)n(C)c1=O,train,5,0,1,101838
pos,POS-C030345,Cn1cc(N2CCN(C(=O)C3CC4CCCC(C3)C4N)CC2)cn1,train,8,0,1,237447
pos,POS-C030346,Cn1cc(N2CCN(c3ncnc4c(F)cccc34)CC2)cn1,train,5,0,1,130655
pos,POS-C030348,Cn1cc(NC(=O)C2(c3ccc(F)cc3F)CCOCC2)cn1,train,8,0,1,130041
pos,POS-C030349,Cn1cc(NC(=O)CCCc2nc(=O)c3ccccc3[nH]2)cn1,train,8,0,1,131836
pos,POS-C030352,Cn1cc(NC(=O)N2CCOC3(CCCC3)C2)c(-c2ccccc2)n1,train,8,0,1,265022
pos,POS-C030353,Cn1cc(NC(=O)NC(C)(C)C)c(-c2ccccc2)n1,train,8,0,1,514461
pos,POS-C030355,Cn1cc(NC(=O)NCc2c(F)cccc2F)c2ccccc21,train,5,0,1,161568
pos,POS-C030356,Cn1cc(NC(=O)Nc2ccc(F)c(F)c2)c2ccccc21,train,5,0,1,461275
pos,POS-C030358,Cn1cc(NC(=O)c2ccc3nncn3c2)c(C(F)(F)F)n1,train,8,0,1,35157
pos,POS-C030359,Cn1cc(NC(=O)c2cccc(C3CCOC3)c2)cn1,train,8,0,1,96208
pos,POS-C030361,Cn1cc(NS(=O)(=O)c2ccc(CC(=O)O)cc2)c(C2CC2)n1,train,8,0,1,458376
pos,POS-C030362,Cn1cc(Nc2cccc(C(=O)O)c2)cn1,train,8,0,1,11638
pos,POS-C030363,Cn1cc(Nc2ccccc2)c(C(=O)O)n1,train,5,0,1,11763
pos,POS-C030365,Cn1cc(OC2(C(=O)O)CC2)cn1,train,8,0,1,501506
pos,POS-C030366,Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)NCc1ccco1,train,6,0,1,243505
pos,POS-C030368,Cn1cc(Oc2ccccc2C(=O)Nc2ccc3c(c2)CC(=O)N3)cn1,train,5,0,1,242111
pos,POS-C030369,Cn1cc(Oc2ccccc2C(=O)O)cn1,train,8,0,1,10753
pos,POS-C030370,Cn1cc(S(=O)(=O)N(CCO)c2ccccc2)c(C2CCCC2)n1,train,8,0,1,190332
pos,POS-C030371,Cn1cc(S(=O)(=O)N2CC(N)C2)cn1,train,5,0,1,431756
pos,POS-C030372,Cn1cc(S(=O)(=O)N2CC3CN(c4cnccn4)CC3C2)cn1,train,7,0,1,72676
pos,POS-C030373,Cn1cc(S(=O)(=O)N2CCC(COc3ncccn3)CC2)cn1,train,5,0,1,74271
pos,POS-C030374,Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)O,train,8,0,1,4505
pos,POS-C030377,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)O,train,8,0,1,17485
pos,POS-C030378,Cn1cc(S(=O)(=O)N2CCCCC2C(=O)O)c(C2CCCC2)n1,train,5,0,1,112631
pos,POS-C030381,Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,294575
pos,POS-C030382,Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NS(=O)(=O)N1CCc2ccccc21,train,5,0,1,226095
pos,POS-C030383,Cn1cc(S(=O)(=O)N2Cc3ccccc3C(c3ccccc3)C2)c(C(F)(F)F)n1,train,5,0,1,277379
pos,POS-C030385,Cn1cc(S(=O)(=O)NCC(Cc2cccc(Cl)c2)C(=O)O)cn1,train,5,0,1,65326
pos,POS-C030389,Cn1cc(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C2CC2)CC3)cn1,train,5,0,1,135958
pos,POS-C030390,Cn1cc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc(F)c(Cl)c2)cn1,train,5,0,1,199751
pos,POS-C030392,Cn1cc(SCC(=O)N2CCc3ccccc32)c2ccccc21,train,8,0,1,478511
pos,POS-C030393,Cn1cc(SCC(=O)NC2CCCCC2)c2ccccc21,train,9,0,1,470010
pos,POS-C030394,Cn1cc(SCC(=O)NCc2ccccc2)c2ccccc21,train,8,0,1,211173
pos,POS-C030395,Cn1cc([C@@H]2CCO[C@@H]2C(=O)O)cn1,train,8,0,1,441267
pos,POS-C030397,Cn1cc([C@@H]2C[C@H]2C(=O)NCCc2ccc(Cl)cc2)cn1,train,5,0,1,133230
pos,POS-C030398,Cn1cc([C@@H]2OCCC[C@H]2C(=O)O)cn1,train,8,0,1,4434
pos,POS-C030402,Cn1cc([C@H]2[C@H](CNC(=O)c3cccc(C(=O)O)c3)CC(=O)N2C(C)(C)C)cn1,train,8,0,1,322150
pos,POS-C030403,Cn1cc2c(N3CCSCC3)nc(C(=O)N3CCN(C4CCCC4)CC3)nc2n1,train,5,0,1,300593
pos,POS-C030404,Cn1cc2c(n1)C(O)CC1(CCN(C(=O)c3ccc(-c4cnco4)cc3)CC1)O2,train,5,0,1,313925
pos,POS-C030405,Cn1cc2c(n1)CCCC2C(=O)O,train,9,0,1,441048
pos,POS-C030406,Cn1cc2c(n1)CCCC2NC(=O)C1(c2cccc(F)c2)CCOCC1,train,8,0,1,291989
pos,POS-C030407,Cn1cc2c3c(cccc31)CN(C(=O)c1cc(F)ccc1Cl)CC2,train,8,0,1,240889
pos,POS-C030408,Cn1cc2cc(C(F)(F)c3nnc4ccc(-c5cnn(C6CC6)c5)nn34)c(F)cc2n1,train,5,0,1,274621
pos,POS-C030410,Cn1ccc(-c2cc(C(=O)N3CCN(Cc4ccco4)CC3)no2)n1,train,5,0,1,468670
pos,POS-C030411,Cn1ccc(-c2cc(C(=O)NC3CCCN(c4cccc(F)c4)C3)[nH]n2)c1,train,8,0,1,286584
pos,POS-C030412,Cn1ccc(-c2cc(C(=O)O)[nH]n2)c1,train,9,0,1,446390
pos,POS-C030413,Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1,train,5,0,1,548509
pos,POS-C030414,Cn1ccc(-c2nc(CN3CCC(c4ncn[nH]4)CC3)cs2)n1,train,8,0,1,459376
pos,POS-C030417,Cn1ccc(-c2noc(C3CCN3C3CCCC3)n2)n1,train,8,0,1,73968
pos,POS-C030418,Cn1ccc(-n2cnc(C(=O)O)c2)n1,train,6,0,1,438460
pos,POS-C030419,Cn1ccc(=O)c(C(=O)NC2CCCC3(CC3)C2)c1,train,5,0,1,105670
pos,POS-C030420,Cn1ccc(C(=O)N2CC3CN(c4ccc(C5CC5)nn4)CC3C2)n1,train,7,0,1,226359
pos,POS-C030421,Cn1ccc(C(=O)N2CCC(C(=O)O)CC2)cc1=O,train,8,0,1,45681
pos,POS-C030422,Cn1ccc(C(=O)N2CCC(N3CCOCC3)C2)n1,train,8,0,1,51434
pos,POS-C030423,Cn1ccc(C(=O)N2CCCC(C(=O)O)C2)cc1=O,train,8,0,1,45673
pos,POS-C030424,Cn1ccc(C(=O)N2CCCC2c2cccc(F)c2)n1,train,8,0,1,92799
pos,POS-C030425,Cn1ccc(C(=O)N2CCCCC2C(=O)Nc2nc3cc4c(cc3s2)OCCO4)cc1=O,train,8,0,1,334711
pos,POS-C030427,Cn1ccc(C(=O)N2CCN(c3nccs3)CC2)n1,train,8,0,1,28028
pos,POS-C030429,Cn1ccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)n1,train,8,0,1,165058
pos,POS-C030430,Cn1ccc(C(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)cs2)n1,train,5,0,1,275769
pos,POS-C030433,Cn1ccc(C(=O)O)cc1=O,train,8,0,1,433412
pos,POS-C030434,Cn1ccc(C(C)(C)C(=O)O)n1,train,9,0,1,558426
pos,POS-C030435,Cn1ccc(C2CCCN(S(=O)(=O)Cc3ccccc3F)C2)n1,train,8,0,1,141946
pos,POS-C030436,Cn1ccc(CC(=O)O)n1,train,5,0,1,430453
pos,POS-C030437,Cn1ccc(CCC(=O)O)n1,train,8,0,1,557765
pos,POS-C030438,Cn1ccc(CN2CCC(C(=O)O)c3ccccc32)n1,train,5,0,1,96129
pos,POS-C030441,Cn1ccc(CN2CCN(Cc3cccc(F)c3)CC2)cc1=O,train,8,0,1,223800
pos,POS-C030442,Cn1ccc(CNC(=O)N2C3CCC2c2ccccc23)n1,train,8,0,1,135458
pos,POS-C030443,Cn1ccc(CNC(=O)N2CCCC3(CCCCC3)C2)n1,train,8,0,1,154240
pos,POS-C030445,Cn1ccc(CNC(=O)c2ccc(F)cc2Cl)n1,train,8,0,1,22235
pos,POS-C030446,Cn1ccc(CNS(=O)(=O)c2ccc3c(c2)C(C)(C)CC(=O)N3)n1,train,5,0,1,143874
pos,POS-C030447,Cn1ccc(Cn2cnc3c(oc4ccccc43)c2=O)cc1=O,train,5,0,1,521752
pos,POS-C030448,Cn1ccc(Cn2cnc3cc(-c4ccccc4)sc3c2=O)cc1=O,train,5,0,1,477874
pos,POS-C030449,Cn1ccc(N2CC(C(=O)O)CC2=O)n1,train,8,0,1,440202
pos,POS-C030450,Cn1ccc(N2CCCC(NC(=O)NC(CO)Cc3ccc(F)cc3)C2=O)n1,train,5,0,1,263864
pos,POS-C030451,Cn1ccc(NC(=O)NC2CCN(CCc3ccccc3)CC2)n1,train,8,0,1,233572
pos,POS-C030452,Cn1ccc(NC(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1,train,8,0,1,35125
pos,POS-C030454,Cn1ccc(NS(=O)(=O)c2cccc(Cl)c2F)n1,train,5,0,1,8799
pos,POS-C030455,Cn1ccc(Nc2ccc(C(=O)N3CCC(c4ncc[nH]4)CC3)cc2)n1,train,5,0,1,260666
pos,POS-C030456,Cn1ccc(Nc2ccc(C(=O)O)cc2)n1,train,8,0,1,11668
pos,POS-C030459,Cn1ccc2c(C(=O)N3CCC(c4ncon4)CC3)cccc21,train,8,0,1,172012
pos,POS-C030460,Cn1ccc2c(C(=O)N3CCCC(c4cn[nH]c4)C3)cccc21,train,8,0,1,218332
pos,POS-C030461,Cn1ccc2c(C(=O)Nc3cn[nH]c3-c3nccs3)cccc21,train,8,0,1,119497
pos,POS-C030463,Cn1ccc2c(N3CCC(COc4cnccn4)CC3)ncnc21,train,7,0,1,525155
pos,POS-C030466,Cn1ccc2c(N3CCN(c4cnsn4)CC3)ncnc21,train,8,0,1,43958
pos,POS-C030467,Cn1ccc2c(OCC(=O)NCCNc3ncccn3)cccc21,train,13,0,2,177263
pos,POS-C030468,Cn1ccc2c(OCC(=O)NCCc3ccncc3)cccc21,train,8,0,1,473927
pos,POS-C030469,Cn1ccc2c(OCC(=O)Nc3ccc(C(F)(F)F)cn3)cccc21,train,8,0,1,159263
pos,POS-C030471,Cn1ccc2c(cc(C(=O)NCc3cc(F)cc(F)c3)n2C)c1=O,train,5,0,1,161631
pos,POS-C030472,Cn1ccc2c(cc(C(=O)NCc3cccc(Cl)c3)n2C)c1=O,train,5,0,1,163411
pos,POS-C030474,Cn1ccc2cc(CCC(=O)N3CCN(c4ccccc4)CC3)ccc21,train,8,0,1,339299
pos,POS-C030475,Cn1ccc2cc(NC(=O)CC(c3ccsc3)n3cccc3)ccc21,train,5,0,1,280483
pos,POS-C030476,Cn1ccc2ccc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc21,train,5,0,1,246273
pos,POS-C030477,Cn1ccc2ccc(NC(=O)N3CC4CCCCCCC43)cc21,train,8,0,1,266676
pos,POS-C030478,Cn1ccc2ccc(NC(=O)N3CCC(C(C)(C)C)C3)cc2c1=O,train,8,0,1,266826
pos,POS-C030479,Cn1ccc2cccc(S(=O)(=O)Nc3cnc(C4CC4)nc3)c21,train,5,0,1,127971
pos,POS-C030481,Cn1cccc(C(=O)N2CCC(COc3ncccn3)CC2)c1=O,train,8,0,1,469405
pos,POS-C030482,Cn1cccc(C(=O)N2CCC3(CC2)OC(=O)c2ccccc23)c1=O,train,5,0,1,246617
pos,POS-C030483,Cn1cccc(C(=O)N2CCCN(C3CCSCC3)CC2)c1=O,train,13,0,1,471151
pos,POS-C030485,Cn1cccc(C(=O)NC2(c3cccs3)CCCC2)c1=O,train,5,0,1,134819
pos,POS-C030486,Cn1cccc(C(=O)NCC(OCCO)c2cccs2)c1=O,train,5,0,1,99666
pos,POS-C030487,Cn1cccc(C(=O)NCC(c2ccco2)n2cccn2)c1=O,train,5,0,1,128319
pos,POS-C030491,Cn1cccc(C(=O)NCC2CCN(CC(F)(F)F)CC2)c1=O,train,8,0,1,105526
pos,POS-C030492,Cn1cccc(C(=O)NCCn2cc(-c3ccco3)cn2)c1=O,train,8,0,1,128311
pos,POS-C030493,Cn1cccc(C(=O)NCc2cc(-c3ccccc3)on2)c1=O,train,8,0,1,466166
pos,POS-C030495,Cn1cccc(C(=O)O)c1=O,train,6,0,1,433433
pos,POS-C030497,Cn1cccc1-c1cc(C(F)(F)F)nc(NC(N)=S)n1,train,16,0,1,10409
pos,POS-C030498,Cn1cccc1-c1noc(CNC(=O)CNC(=O)c2ccccc2)n1,train,5,0,1,169159
pos,POS-C030500,Cn1cccc1-c1noc(CNC(=O)c2ccc3[nH]ccc3c2)n1,train,5,0,1,162795
pos,POS-C030501,Cn1cccc1-c1noc(CNC(=O)c2cnn(-c3ccccc3)n2)n1,train,5,0,1,162933
pos,POS-C030502,Cn1cccc1/C=C1\C(=O)NC(=O)c2ccccc21,train,5,0,1,83956
pos,POS-C030504,Cn1cccc1C(=O)N1CCC(n2c(=O)[nH]c3ccc(F)cc3c2=O)CC1,train,8,0,1,248911
pos,POS-C030505,Cn1cccc1C(=O)N1CCN(c2cc3c(nn2)CCCC3)CC1,train,8,0,1,229065
pos,POS-C030506,Cn1cccc1C(CNC(=O)COc1ccc(Cl)cc1)N1CCc2ccccc2C1,train,5,0,1,366954
pos,POS-C030507,Cn1cccc1C(CNC(=O)NCc1cccs1)N1CCOCC1,train,8,0,1,526489
pos,POS-C030508,Cn1cccc1C(CNC(=O)c1c(F)cccc1F)N1CCOCC1,train,5,0,1,474630
pos,POS-C030510,Cn1cccc1C(CNC(=O)c1ccc2ccccc2c1)N1CCCC1,train,5,0,1,339281
pos,POS-C030511,Cn1cccc1C1CCCCCN1C(=O)CNC(=O)CC(C)(C)C,train,8,0,1,272594
pos,POS-C030512,Cn1cccc1CN(C(=O)c1ccccc1Br)C1CC1,train,5,0,1,129284
pos,POS-C030513,Cn1cccc1CN(Cc1cccs1)C(=O)CCc1ccccc1F,train,5,0,1,538812
pos,POS-C030515,Cn1cccc1CNC(=O)CCc1nc(=O)c2ccccc2[nH]1,train,8,0,1,172272
pos,POS-C030516,Cn1ccnc(N2C3CCC2CC(n2cc(Cl)cn2)C3)c1=O,train,5,0,1,98522
pos,POS-C030517,Cn1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)c1=O,train,8,0,1,509447
pos,POS-C030518,Cn1ccnc(N2CCC(COc3cccc(C(F)(F)F)n3)C2)c1=O,train,5,0,1,130436
pos,POS-C030519,Cn1ccnc(N2CCC(Oc3ncc(F)cn3)CC2)c1=O,train,5,0,1,509990
pos,POS-C030520,Cn1ccnc(N2CCCC(COc3ccncc3)C2)c1=O,train,5,0,1,519543
pos,POS-C030521,Cn1ccnc(N2CCCC(NS(=O)(=O)C3CC3)C2)c1=O,train,8,0,1,51659
pos,POS-C030522,Cn1ccnc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1=O,train,5,0,1,92701
pos,POS-C030523,Cn1ccnc(N2CCN(c3cccc(Cl)c3Cl)CC2)c1=O,train,12,0,2,91895
pos,POS-C030525,Cn1ccnc1-c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1,train,7,0,1,207532
pos,POS-C030526,Cn1ccnc1-c1cccc(NC(=O)c2cccc3c2OCO3)c1,train,5,0,1,202070
pos,POS-C030527,Cn1ccnc1C(=O)c1ccc(NC(=O)CCn2cnnn2)cc1,train,13,0,1,91394
pos,POS-C030528,Cn1ccnc1C(=O)c1ccc(NC(=O)c2ccccn2)cc1,train,8,0,1,160010
pos,POS-C030529,Cn1ccnc1C(=O)c1cccc(NC(=O)CCCn2cnnn2)c1,train,8,0,1,132331
pos,POS-C030530,Cn1ccnc1C(NC(=O)C1CC1c1ccc(C#N)cc1)c1ccccc1F,train,8,0,1,330308
pos,POS-C030532,Cn1ccnc1C1(CNC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)NC(=O)NC1=O,train,5,0,1,208988
pos,POS-C030533,Cn1ccnc1C1(CNC(=O)c2cc3cc[nH]c(=O)c3s2)NC(=O)NC1=O,train,5,0,1,121772
pos,POS-C030534,Cn1ccnc1C1(CNC(=O)c2ccc(-c3nn[nH]n3)cn2)NC(=O)NC1=O,train,5,0,1,87862
pos,POS-C030535,Cn1ccnc1C1(CNC(=O)c2ccc(-n3cc[nH]c3=O)cc2)NC(=O)NC1=O,train,5,0,1,208149
pos,POS-C030537,Cn1ccnc1C1CCN(C(=O)Cc2n[nH]c(=O)c3ccccc23)C1,train,5,0,1,214974
pos,POS-C030538,Cn1ccnc1C1CCN(C(=O)NCCc2ccccc2)C1,train,8,0,1,187472
pos,POS-C030540,Cn1ccnc1C1N(C(=O)NCC(C)(C)C2=CCCC2)CC1(C)C,train,8,0,1,536895
pos,POS-C030541,Cn1ccnc1CC(O)(c1ccccc1)c1ccc2c(c1)OCO2,train,8,0,1,246433
pos,POS-C030542,Cn1ccnc1CNCc1ccc(-n2ccnc2)cc1,train,5,0,1,97212
pos,POS-C030544,Cn1ccnc1N1CCN(C(=O)c2c(F)cccc2Cl)CC1,train,8,0,1,91973
pos,POS-C030545,Cn1ccnc1N1CCN(C(=O)c2ccc(F)cc2)CC1,train,8,0,1,95802
pos,POS-C030548,Cn1ccnc1N1CCN(c2nc3cnccc3s2)CC1,train,8,0,1,67606
pos,POS-C030554,Cn1ccnc1SCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1,train,8,0,1,306466
pos,POS-C030555,Cn1ccnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1,train,5,0,1,449054
pos,POS-C030556,Cn1ccnc1SCC(=O)Nc1cc(Cl)ccc1Cl,train,8,0,1,449059
pos,POS-C030557,Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1,train,13,0,2,504097
pos,POS-C030558,Cn1ccnc1SCC(=O)Nc1ccc2c(c1)OCCO2,train,8,0,1,64186
pos,POS-C030561,Cn1ccnc1SCC(=O)Nc1nc(C(C)(C)C)cs1,train,8,0,1,49513
pos,POS-C030562,Cn1ccnc1Sc1nc2ccccc2nc1Sc1nccn1C,train,5,0,1,121819
pos,POS-C030563,Cn1ccnc1Sc1ncnc2sc3c(c12)CCCCC3,train,6,0,1,457911
pos,POS-C030564,Cn1ccnc1[C@@H]1CN(CCCc2c(F)cccc2F)C[C@H]1NC(=O)C1CC1,train,8,0,1,321370
pos,POS-C030568,Cn1cnc(-c2ccc(C(=O)O)cc2)n1,train,9,0,1,9342
pos,POS-C030570,Cn1cnc(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1,train,8,0,1,119230
pos,POS-C030571,Cn1cnc(=N)c2[nH]cnc21,train,6,0,1,430175
pos,POS-C030573,Cn1cnc(C(=O)N2CCCC(C)(C(=O)O)C2)c1,train,8,0,1,30348
pos,POS-C030575,Cn1cnc(C(=O)NC2c3ccccc3CC2O)c1,train,5,0,1,63983
pos,POS-C030576,Cn1cnc(C(=O)NCC2(c3cnn(C)c3)CCCO2)c1,train,8,0,1,510822
pos,POS-C030577,Cn1cnc(C(=O)O)c1,train,5,0,1,557226
pos,POS-C030578,Cn1cnc(C(=O)O)cc1=O,train,8,0,1,429912
pos,POS-C030579,Cn1cnc(C(=O)O)n1,train,5,0,1,424678
pos,POS-C030580,Cn1cnc(CCN)c1,train,8,0,1,557416
pos,POS-C030583,Cn1cnc(CNC(=O)N2CCC[C@H]2COc2ccc(F)cc2)n1,train,8,0,1,142041
pos,POS-C030584,Cn1cnc(CNC(=O)NCC2C3CC4CC(C3)CC2C4)n1,train,8,0,1,153723
pos,POS-C030585,Cn1cnc(CNC(=O)[C@H]2CCCC[C@H]2N2CCCC2=O)c1,train,8,0,1,152734
pos,POS-C030586,Cn1cnc(C[C@H](N)C(=O)O)c1,train,8,0,1,431359
pos,POS-C030587,Cn1cnc(N2CCC(COc3cc(C4CC4)ncn3)CC2)cc1=O,train,5,0,1,229456
pos,POS-C030589,Cn1cnc(N2CCCC(COc3ncccn3)C2)cc1=O,train,8,0,1,103931
pos,POS-C030590,Cn1cnc(N2CCN(c3ncnc(C4CC4)c3F)CC2)cc1=O,train,8,0,1,137590
pos,POS-C030591,Cn1cnc(S(=O)(=O)N(CCc2cccs2)Cc2ccco2)c1,train,5,0,1,458337
pos,POS-C030594,Cn1cnc(S(=O)(=O)N2CCC(C(=O)NCCc3ccccc3)CC2)c1,train,8,0,1,231924
pos,POS-C030595,Cn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1,train,8,0,1,468794
pos,POS-C030598,Cn1cnc(S(=O)(=O)N2CCCN(C(=O)CCCc3ccccc3)CC2)c1,train,5,0,1,269323
pos,POS-C030599,Cn1cnc(S(=O)(=O)N2CCCN(C(=O)OCC(F)(F)F)CC2)c1,train,5,0,1,30230
pos,POS-C030600,Cn1cnc(S(=O)(=O)N2CCCN(C(=O)c3cccc4ccccc34)CC2)c1,train,8,0,1,287845
pos,POS-C030601,Cn1cnc(S(=O)(=O)N2CCSC(c3ccccc3)CC2)c1,train,5,0,1,514232
pos,POS-C030603,Cn1cnc(S(=O)(=O)NCC(Cc2ccccc2Cl)C(=O)O)c1,train,8,0,1,65341
pos,POS-C030604,Cn1cnc(S(=O)(=O)NCC2(c3cccs3)CCCC2)c1,train,8,0,1,73503
pos,POS-C030607,Cn1cnc(S(=O)(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1,train,5,0,1,45981
pos,POS-C030608,Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,train,10,0,1,444780
pos,POS-C030609,Cn1cnc2c(C(=O)N3CC(Oc4ccccc4)C3)[nH]nc2c1=O,train,5,0,1,124774
pos,POS-C030611,Cn1cnc2c(C(=O)NC3(c4ccccc4)CCC3)ccnc21,train,5,0,1,211326
pos,POS-C030612,Cn1cnc2c(C(=O)O)cccc21,train,6,0,1,445351
pos,POS-C030613,Cn1cnc2c(C(=O)O)ccnc21,train,8,0,1,438001
pos,POS-C030614,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21,train,26,0,1,160821
pos,POS-C030615,Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)O)cc21,train,10,0,2,80827
pos,POS-C030616,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21,train,13,0,1,160878
pos,POS-C030617,Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)O)cc21,train,8,0,1,80850
pos,POS-C030618,Cn1cnc2c(N3CC4CN(c5ncccc5C#N)CC4C3)ncnc21,train,6,0,1,473347
pos,POS-C030619,Cn1cnc2c(N3CCC(Cc4ccc(F)cc4)CC3)ncnc21,train,7,0,1,216811
pos,POS-C030620,Cn1cnc2c(N3CCCC3C(=O)NCC3CCCCC3)ncnc21,train,8,0,1,531755
pos,POS-C030621,Cn1cnc2c(N3CCCN(C4CCSCC4)CC3)ncnc21,train,13,0,2,153118
pos,POS-C030622,Cn1cnc2c(N3CCN(C(=O)c4ccc(Cl)cc4F)CC3)ncnc21,train,5,0,1,163281
pos,POS-C030623,Cn1cnc2c(N3CCN(CCc4ccccc4)CC3)ncnc21,train,8,0,1,530960
pos,POS-C030625,Cn1cnc2c(N3CCN(c4ccc(F)c(Cl)c4)CC3)ncnc21,train,8,0,1,125426
pos,POS-C030626,Cn1cnc2c(N3CCN(c4ccn5nccc5n4)CC3)ncnc21,train,8,0,1,132426
pos,POS-C030627,Cn1cnc2c(N3CCN(c4cnccc4C#N)CC3)ncnc21,train,8,0,1,128978
pos,POS-C030630,Cn1cnc2c(N3CCOC(C(=O)N4CCOCC4)C3)ncnc21,train,8,0,1,459743
pos,POS-C030631,Cn1cnc2c(NCC(O)c3ccc(-c4cccs4)o3)ncnc21,train,5,0,1,124746
pos,POS-C030632,Cn1cnc2c(NCC(O)c3ccc4c(c3)CCO4)ncnc21,train,10,0,2,131735
pos,POS-C030636,Cn1cnc2c(NCc3cccnc3N3CCCC3)ncnc21,train,8,0,1,140622
pos,POS-C030637,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=N,train,5,0,1,16687
pos,POS-C030640,Cn1cnc2c1CN(C(=O)c1ccc(Br)o1)CC2,train,5,0,1,23355
pos,POS-C030642,Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C,train,5,0,1,509617
pos,POS-C030643,Cn1cnc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C,train,5,0,1,59037
pos,POS-C030644,Cn1cnc2cc(-c3noc(CNC(=O)c4ccccc4)n3)ccc21,train,8,0,1,202400
pos,POS-C030646,Cn1cnc2cc(C(=O)NC3CCN(CC(F)(F)F)CC3)ccc21,train,8,0,1,137344
pos,POS-C030647,Cn1cnc2cc(C(=O)NS(=O)(=O)CC3CCCCC3)ccc21,train,5,0,1,145736
pos,POS-C030648,Cn1cnc2cc(C(=O)O)ccc21,train,8,0,1,445270
pos,POS-C030650,Cn1cnc2cc(CCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21,train,8,0,1,482779
pos,POS-C030652,Cn1cnc2ccc(-c3noc(-c4ccc(Br)cc4)n3)cc21,train,5,0,1,116198
pos,POS-C030653,Cn1cnc2ccc(C(=O)O)nc21,train,8,0,1,438097
pos,POS-C030655,Cn1cnc2cncc(C(=O)O)c21,train,7,0,1,438134
pos,POS-C030656,Cn1cnc2nc[nH]c2c1=N,train,5,0,1,430170
pos,POS-C030657,Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21,train,8,0,1,161483
pos,POS-C030658,Cn1cnc2ncnc(N3CC4CN(c5nccs5)CC4C3)c21,train,6,0,1,97666
pos,POS-C030659,Cn1cnc2ncnc(N3CCC(N4CC(=O)N(c5ccccc5)C4=O)CC3)c21,train,6,0,1,285561
pos,POS-C030660,Cn1cnc2ncnc(N3CCN(Cc4ccc(C#N)cc4)CC3)c21,train,5,0,1,215229
pos,POS-C030665,Cn1cncc1C1CCCN(C(=O)Cc2ccccc2Cl)C1,train,7,0,1,468982
pos,POS-C030666,Cn1cncc1C1CCN(C(=O)NCC2COCCO2)CC1,train,5,0,1,460409
pos,POS-C030668,Cn1cncc1C1CCN(Cc2ccnc3nccnc23)CC1,train,5,0,1,181537
pos,POS-C030669,Cn1cncc1CC(=O)O,train,32,0,1,430414
pos,POS-C030670,Cn1cncc1CCC(=O)NCC(=O)N1CCCCC1,train,5,0,1,78064
pos,POS-C030673,Cn1cncc1CN1CC(Oc2ccnc(C(F)(F)F)c2)C1,train,13,0,1,63486
pos,POS-C030674,Cn1cncc1CN1CCCC(COc2cc(C#N)ccn2)C1,train,8,0,1,184317
pos,POS-C030675,Cn1cncc1CNC(=O)N1CCC(c2ccccc2)C1,train,5,0,1,143311
pos,POS-C030676,Cn1cncc1C[C@H](N)C(=O)O,train,8,0,1,431351
pos,POS-C030677,Cn1cncc1C[C@H](NC(=O)CCN)C(=O)O,train,8,0,1,5385
pos,POS-C030679,Cn1cncc1[C@@H]1CN(C(=O)[C@H]2C[C@H]3C=C[C@@H]2CC3)C[C@H]1C(=O)O,train,8,0,1,228057
pos,POS-C030683,Cn1cncc1[C@H]1[C@H](C(=O)N2CCCC(CC(N)=O)C2)CCC(=O)N1C1CC1,train,8,0,1,300419
pos,POS-C030684,Cn1cncc1[C@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C,train,8,0,1,390801
pos,POS-C030685,Cn1cnn(CC(=O)N2CCCC2c2cccnc2)c1=O,train,7,0,1,69733
pos,POS-C030686,Cn1cnn(CC(=O)NCC2(O)CCCCC2)c1=O,train,5,0,1,32643
pos,POS-C030687,Cn1cnn(CC(=O)O)c1=O,train,5,0,1,427766
pos,POS-C030689,Cn1cnn(CCC(=O)O)c1=O,train,5,0,1,431036
pos,POS-C030693,Cn1cnnc1-c1cncc(NS(=O)(=O)c2ccc3c(c2)CCC(=O)N3)c1,train,5,0,1,165683
pos,POS-C030694,Cn1cnnc1C1CCCCN1S(=O)(=O)c1cccs1,train,8,0,1,29758
pos,POS-C030695,Cn1cnnc1C1CCN(C(=O)C2(c3cccc(Br)c3)CCCC2)CC1,train,5,0,1,540041
pos,POS-C030696,Cn1cnnc1C1CCN(C(=O)c2ccc3c(c2)CCC=C3)CC1,train,8,0,1,259578
pos,POS-C030697,Cn1cnnc1C1CCN(c2nccc(C(C)(C)C)n2)CC1,train,6,0,1,521191
pos,POS-C030698,Cn1cnnc1CNC(=O)c1ccc(-n2cnnn2)cc1Cl,train,5,0,1,22413
pos,POS-C030699,Cn1cnnc1N1CCN(C(C(=O)O)c2ccc(F)cc2)CC1,train,8,0,1,458739
pos,POS-C030700,Cn1cnnc1NC(=O)CSc1cccc(Cl)c1N1CCCCC1,train,5,0,1,463137
pos,POS-C030702,Cn1cnnc1SCC(=O)N(c1ccccc1)c1ccccc1,train,8,0,1,165504
pos,POS-C030704,Cn1cnnc1SCc1ccc(C(=O)c2ccccc2)cc1,train,8,0,1,162538
pos,POS-C030705,Cn1nc(-c2ccc(Br)cc2)c2ccccc2c1=O,train,4,0,1,81937
pos,POS-C030706,Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2,train,5,0,1,55417
pos,POS-C030707,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC#CCN1CCCC1,train,8,0,1,255436
pos,POS-C030709,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCC(CCO)c1cccs1,train,8,0,1,286504
pos,POS-C030711,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCn1ccc(-c2ccsc2)n1,train,5,0,1,277717
pos,POS-C030712,Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,train,13,0,2,537421
pos,POS-C030713,Cn1nc(-c2ccc(F)cc2F)cc1NC(=O)N1CCCC2(CCOCC2)C1,train,7,0,1,291830
pos,POS-C030715,Cn1nc(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)ccc1=O,train,5,0,1,240365
pos,POS-C030716,Cn1nc(-c2cccc(NC(=O)Nc3ccccc3)c2)ccc1=O,train,5,0,1,204743
pos,POS-C030717,Cn1nc(-c2ccccc2)c2c(=S)n(Cc3ccccc3)ncc21,train,8,0,1,478032
pos,POS-C030718,Cn1nc(-c2ccccc2)c2c(NC(=O)[C@H]3C[C@@H]3C(F)F)[nH]nc21,train,5,0,1,123001
pos,POS-C030720,Cn1nc(-c2ccccc2)cc1C(=O)N1CC(S(=O)(=O)Cc2ccco2)C1,train,5,0,1,249715
pos,POS-C030721,Cn1nc(-c2ccccc2)cc1C(=O)N1CCC(Oc2ccncn2)C1,train,8,0,1,250311
pos,POS-C030724,Cn1nc(-c2ccccc2)cc1C(=O)NCCn1ncccc1=O,train,8,0,1,168907
pos,POS-C030726,Cn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2,train,5,0,1,37276
pos,POS-C030727,Cn1nc(-c2ccccc2Cl)nc1NC(=O)C1CCOCC1,train,7,0,1,95341
pos,POS-C030728,Cn1nc(-c2ccccc2NC(=O)c2ccc(-n3cccc3)cc2)ccc1=O,train,5,0,1,329479
pos,POS-C030729,Cn1nc(-c2ccccc2NS(=O)(=O)c2ccccc2)ccc1=O,train,8,0,1,162400
pos,POS-C030730,Cn1nc(-c2ccccn2)cc1CNC(=O)COc1ccccc1F,train,8,0,1,206677
pos,POS-C030731,Cn1nc(-c2ccccn2)cc1CNC(=O)Cc1ccc(F)cc1,train,8,0,1,206565
pos,POS-C030732,Cn1nc(-c2ccccn2)cc1CNC(=O)Nc1ccccc1Cl,train,8,0,1,163546
pos,POS-C030733,Cn1nc(-c2ccccn2)cc1CNC(=O)c1cccc(Cl)c1,train,5,0,1,161378
pos,POS-C030734,Cn1nc(-c2cccnc2)cc1C(=O)NC1(C(F)(F)F)CCCCC1,train,6,0,1,174477
pos,POS-C030736,Cn1nc(-c2cccnc2)cc1CNC(=O)Cn1c(=O)oc2ccccc21,train,5,0,1,244141
pos,POS-C030737,Cn1nc(-c2cccnc2)cc1CNC(=O)NCCCc1ccccc1,train,7,0,1,290328
pos,POS-C030738,Cn1nc(-c2cccnc2)cc1CNC(=O)Nc1ccc(C(F)(F)F)cc1,train,8,0,1,203649
pos,POS-C030740,Cn1nc(-c2cccs2)cc1C(=O)N1CCCC(Oc2ccncc2Cl)C1,train,8,0,1,248367
pos,POS-C030741,Cn1nc(-c2cccs2)cc1C(=O)NCCn1nc(C(F)(F)F)ccc1=O,train,8,0,1,120611
pos,POS-C030742,Cn1nc(-c2cccs2)cc1C(=O)NCc1ccc(F)cc1F,train,5,0,1,118879
pos,POS-C030744,Cn1nc(-c2cccs2)cc1CNC(=O)Cc1ccccc1Cl,train,8,0,1,163477
pos,POS-C030745,Cn1nc(-c2cccs2)cc1CNC(=O)c1cc(C2CC2)on1,train,8,0,1,128075
pos,POS-C030746,Cn1nc(-c2cccs2)cc1CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,train,5,0,1,461481
pos,POS-C030747,Cn1nc(-c2ccncc2)cc1C(=O)N1CCCCC1CC(=O)O,train,6,0,1,469296
pos,POS-C030749,Cn1nc(-c2ccncc2)cc1CNC(=O)Cc1cccs1,train,6,0,1,128778
pos,POS-C030750,Cn1nc(-c2ccncc2)cc1CNC(=O)c1cc(-c2ccco2)on1,train,8,0,1,202456
pos,POS-C030751,Cn1nc(-c2ccncc2)cc1CNC(=O)c1ccc(Cl)s1,train,5,0,1,85416
pos,POS-C030752,Cn1nc(-c2cnccn2)cc1CNC(=O)NCc1cccs1,train,5,0,1,94624
pos,POS-C030753,Cn1nc(-c2nc(C3CCCc4ccccc43)no2)cc1OC(F)F,train,8,0,1,163806
pos,POS-C030755,Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccccc2)ccc1=O,train,5,0,1,280076
pos,POS-C030756,Cn1nc(C(=O)N(Cc2ccccc2F)C2CCCCC2)ccc1=O,train,5,0,1,258360
pos,POS-C030757,Cn1nc(C(=O)N2C3CCC2CC(n2cc(Cl)cn2)C3)ccc1=O,train,5,0,1,133577
pos,POS-C030758,Cn1nc(C(=O)N2CC(Cn3cc(Cl)cn3)C2)ccc1=O,train,5,0,1,451397
pos,POS-C030760,Cn1nc(C(=O)N2CCC(Nc3cccnc3)C2)c2ccccc21,train,8,0,1,214802
pos,POS-C030761,Cn1nc(C(=O)N2CCC(Oc3ccccc3Cl)C2)cc1C1CC1,train,8,0,1,216079
pos,POS-C030762,Cn1nc(C(=O)N2CCC(c3ccccn3)CC2)cc1C1CC1,train,8,0,1,475427
pos,POS-C030763,Cn1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)c2ccccc21,train,8,0,1,285310
pos,POS-C030765,Cn1nc(C(=O)N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c2ccccc21,train,8,0,1,279674
pos,POS-C030767,Cn1nc(C(=O)N2CCN(CC(O)c3cccs3)CC2)ccc1=O,train,16,0,1,143976
pos,POS-C030769,Cn1nc(C(=O)N2CCOCC2)cc1C(=O)O,train,5,0,1,3352
pos,POS-C030770,Cn1nc(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)c2ccccc21,train,8,0,1,205110
pos,POS-C030771,Cn1nc(C(=O)NC(c2cccnc2)C2CC2)cc1C(F)F,train,8,0,1,92446
pos,POS-C030772,Cn1nc(C(=O)NC2(C)CCCc3ccccc32)cc1OC(F)F,train,5,0,1,174269
pos,POS-C030773,Cn1nc(C(=O)NC2CC3CCCC(C2)N3)c2ccccc21,train,8,0,1,187596
pos,POS-C030775,Cn1nc(C(=O)NCc2cc(-c3ccc(Cl)cc3)on2)ccc1=O,train,10,0,2,118812
pos,POS-C030776,Cn1nc(C(=O)NCc2cccnc2-c2cccs2)ccc1=O,train,8,0,1,516098
pos,POS-C030778,Cn1nc(C(=O)O)c2c(-c3ccccc3)ccnc21,train,8,0,1,56663
pos,POS-C030779,Cn1nc(C(=O)O)c2c1CCCC2,train,7,0,1,440958
pos,POS-C030781,Cn1nc(C(=O)O)cc1-c1cccnc1,train,8,0,1,9318
pos,POS-C030782,Cn1nc(C(=O)O)cc1C(=O)N1CCC(Cc2ccccc2)C1,train,5,0,1,175440
pos,POS-C030783,Cn1nc(C(=O)O)cc1C1CC1,train,8,0,1,434948
pos,POS-C030785,Cn1nc(C(=O)O)cc1OC(F)F,train,5,0,1,429797
pos,POS-C030786,Cn1nc(C(C)(C)C)c2cc(C(=O)O)cnc21,train,5,0,1,27621
pos,POS-C030787,Cn1nc(C(C)(C)C)cc1C(=O)N1CC(CO)c2ccccc21,train,7,0,1,227422
pos,POS-C030788,Cn1nc(C(C)(C)C)cc1C(=O)O,train,9,0,1,442375
pos,POS-C030789,Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccncc2)cc1,train,5,0,1,290516
pos,POS-C030790,Cn1nc(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1,train,8,0,1,73470
pos,POS-C030791,Cn1nc(C(F)(F)F)c2cc(C(=O)NCCn3cccn3)cnc21,train,8,0,1,59363
pos,POS-C030792,Cn1nc(C(F)(F)F)cc1CC(=O)N1CCCC(CCC(=O)O)C1,train,8,0,1,514351
pos,POS-C030795,Cn1nc(C(F)(F)F)cc1S(=O)(=O)NCCCc1ccccn1,train,8,0,1,43237
pos,POS-C030796,Cn1nc(C2CC2)c2c(C(=O)O)cc(C3CC3)nc21,train,8,0,1,64039
pos,POS-C030797,Cn1nc(C2CC2)cc1CNC(=O)[C@@H]1CCCO[C@H]1c1ccccc1,train,8,0,1,294731
pos,POS-C030798,Cn1nc(C2CC2)cc1CNC(=O)[C@H]1CCCC[C@H]1N1CCCC1=O,train,7,0,1,536703
pos,POS-C030799,Cn1nc(C2CC2)cc1S(=O)(=O)N1CCC[C@@]1(C)C(=O)O,train,5,0,1,50390
pos,POS-C030801,Cn1nc(C2CC2)nc1CC(=O)O,train,8,0,1,435312
pos,POS-C030802,Cn1nc(C2CC2)nc1CNC1(CO)C2CC3CC(C2)CC1C3,train,8,0,1,236906
pos,POS-C030803,Cn1nc(C2CCCN(C(=O)NCc3cccs3)C2)n(-c2ccccc2)c1=O,train,5,0,1,290614
pos,POS-C030804,Cn1nc(C2CCCOC2)cc1NC(=O)N1CCCCO1,train,8,0,1,78248
pos,POS-C030805,Cn1nc(C2CCCOC2)cc1NC(=O)c1cnc2n1CCCC2,train,5,0,1,191123
pos,POS-C030806,Cn1nc(C2CCCOC2)cc1NC(=O)c1nccn2ccnc12,train,8,0,1,136106
pos,POS-C030807,Cn1nc(C2CCN(C(=O)c3cccs3)CC2)n(C2CC2)c1=O,train,5,0,1,143453
pos,POS-C030809,Cn1nc(C2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)n(C2CC2)c1=O,train,6,0,1,483738
pos,POS-C030811,Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O,train,13,0,1,518813
pos,POS-C030812,Cn1nc(CC(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)c2ccccc2c1=O,train,5,0,1,348391
pos,POS-C030813,Cn1nc(CC(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2c1=O,train,5,0,1,395143
pos,POS-C030815,Cn1nc(CC(=O)O)c2ccccc21,train,8,0,1,382
pos,POS-C030816,Cn1nc(CC(=O)O)c2ccccc2c1=O,train,8,0,1,10806
pos,POS-C030818,Cn1nc(CN(C(=O)Cc2cccs2)C2CCCC2)cc1C1CC1,train,8,0,1,267452
pos,POS-C030819,Cn1nc(CN(C(=O)c2ccc(OC(F)(F)F)cc2)C2CCCC2)cc1C1CC1,train,8,0,1,317062
pos,POS-C030820,Cn1nc(CN(C(=O)c2cccc(C#N)c2)C2CCCC2)c2c1CCC2,train,13,0,1,318118
pos,POS-C030821,Cn1nc(CN(C2CCCC2)S(=O)(=O)c2cccs2)cc1C1CC1,train,8,0,1,189948
pos,POS-C030823,Cn1nc(CN(Cc2ccco2)C(=O)c2nc3ccccc3s2)c2c1CCC2,train,8,0,1,309029
pos,POS-C030825,Cn1nc(CNC(=O)C2(c3cccs3)CCCC2)c2c1CCCC2,train,8,0,1,267444
pos,POS-C030828,Cn1nc(CNC(=O)Cc2cccc3ccccc23)cc1-c1ccco1,train,8,0,1,307117
pos,POS-C030830,Cn1nc(CNC(=O)Cn2c(=O)oc3ccccc32)c2c1CCCC2,train,8,0,1,219235
pos,POS-C030831,Cn1nc(CNC(=O)NCc2cccs2)c2c1CCOC2,train,8,0,1,72257
pos,POS-C030832,Cn1nc(CNC(=O)Nc2ccc3c(c2)OCO3)c2c1CCCC2,train,8,0,1,469513
pos,POS-C030834,Cn1nc(CNC(=O)[C@]23CCCC[C@H]2NCC3)cc1C(F)(F)F,train,8,0,1,107889
pos,POS-C030835,Cn1nc(CNC(=O)c2c(F)cccc2Cl)cc1C1CC1,train,8,0,1,89164
pos,POS-C030836,Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)c2c1CCCC2,train,5,0,1,533647
pos,POS-C030837,Cn1nc(CNC(=O)c2cc(=O)c3ccccc3o2)cc1C1CC1,train,8,0,1,207431
pos,POS-C030838,Cn1nc(CNC(=O)c2ccc(F)cc2Cl)cc1-c1ccco1,train,8,0,1,515628
pos,POS-C030839,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)c2ccccc21,train,5,0,1,466132
pos,POS-C030840,Cn1nc(CNC(=O)c2ccc3c(c2)OCO3)cc1-c1ccco1,train,8,0,1,522423
pos,POS-C030841,Cn1nc(CNC(=O)c2cccc(Br)c2)cc1C1CC1,train,8,0,1,91800
pos,POS-C030842,Cn1nc(CNC(=O)c2ccccc2C(=O)c2ccccc2)c2ccccc2c1=O,train,5,0,1,362038
pos,POS-C030843,Cn1nc(CNC(=O)c2nc3ccccc3s2)cc1-c1ccco1,train,8,0,1,160089
pos,POS-C030845,Cn1nc(Cn2cc(CN3CCNC(=O)C3)nn2)cc1C(F)(F)F,train,8,0,1,45222
pos,POS-C030846,Cn1nc(N)c2c1CN(c1ncnc3c1CCCC3)C2,train,8,0,1,72503
pos,POS-C030848,Cn1nc(NC(=O)N2CCCC2CO)cc1-c1ccc(F)cc1,train,8,0,1,462966
pos,POS-C030851,Cn1nc2c(c1C(=O)N(Cc1ccco1)c1ccccn1)CCC2,train,8,0,1,472880
pos,POS-C030852,Cn1nc2c(c1C(=O)N1CCCC(Cn3ccnn3)C1)CCCC2,train,8,0,1,193511
pos,POS-C030853,Cn1nc2c(c1C(=O)Nc1ccc3ncnn3c1)CCCC2,train,8,0,1,94461
pos,POS-C030854,Cn1nc2c(c1C(=O)O)CCC2,train,8,0,1,434956
pos,POS-C030855,Cn1nc2c(c1C(=O)O)CCCC2,train,8,0,1,441021
pos,POS-C030856,Cn1nc2c(c1CN1CCC(COc3cnccn3)CC1)CCCC2,train,8,0,1,270554
pos,POS-C030857,Cn1nc2c(c1CN1CCCN(S(=O)(=O)C3CC3)CC1)CCC2,train,8,0,1,154306
pos,POS-C030858,Cn1nc2c(c1CN1CCN(C(=O)C3CC3)CC1)CCCC2,train,8,0,1,195791
pos,POS-C030860,Cn1nc2c(c1CN1CCN(c3nc4ccccc4o3)CC1)CCCC2,train,8,0,1,295349
pos,POS-C030861,Cn1nc2c(c1CN1CCOC(C(=O)N3CCCC3)C1)CCC2,train,8,0,1,195871
pos,POS-C030862,Cn1nc2c(c1CNC(=O)c1cccc(C(=O)NC3CC3)c1)CCCC2,train,8,0,1,293058
pos,POS-C030864,Cn1nc2c(c1NC(=O)C(=O)N1CCc3c(cnn3-c3ccccc3)C1)CCCC2,train,6,0,1,338423
pos,POS-C030865,Cn1nc2c(c1NC(=O)C1CCCN(C(=O)Cc3ccccc3)C1)CCC2,train,8,0,1,543244
pos,POS-C030866,Cn1nc2c(c1NC(=O)CCCC(=O)N1CCN(c3cccc(Cl)c3)CC1)CSC2,train,8,0,1,321338
pos,POS-C030867,Cn1nc2c(c1NC(=O)CSc1ccc(F)cc1)CCC2,train,8,0,1,93021
pos,POS-C030868,Cn1nc2c(c1NC(=O)c1ccc(Cc3ccccc3)cc1)CCC2,train,8,0,1,310966
pos,POS-C030869,Cn1nc2c(c1NC(=O)c1cncc(Br)c1)CCC2,train,5,0,1,39210
pos,POS-C030870,Cn1nc2c(c1S(=O)(=O)NCCc1nn(C)c3ccccc13)CCCC2,train,8,0,1,229461
pos,POS-C030872,Cn1nc2c(cc1=O)CC(NC(=O)c1cnc3ccccc3n1)CC2,train,5,0,1,207918
pos,POS-C030873,Cn1nc2c3ccccc3n(Cc3ccccc3Cl)c2nc1=S,train,7,0,1,157526
pos,POS-C030874,Cn1nc2ccccc2c1-c1noc(-c2ccn(C)c(=O)c2)n1,train,5,0,1,461341
pos,POS-C030875,Cn1nc2ccccc2c1C(=O)O,train,8,0,1,445402
pos,POS-C030876,Cn1ncc(-c2nc3cc(Cl)ccc3n2C)c1N,train,8,0,1,449236
pos,POS-C030878,Cn1ncc(-c2noc(C(C)(C)Cc3ccccc3)n2)c1N,train,8,0,1,139805
pos,POS-C030879,Cn1ncc(Br)c1C(=O)Oc1cccc(/C=N/NC(=O)CSc2ccccn2)c1,train,5,0,1,240821
pos,POS-C030880,Cn1ncc(Br)c1CC(=O)NC12CCCC1NCC2,train,8,0,1,49792
pos,POS-C030881,Cn1ncc(Br)c1CNCC(O)c1ccccc1F,train,8,0,1,42699
pos,POS-C030882,Cn1ncc(C(=O)N2CC3(C)CC2CC(C)(C)C3)c1C(F)(F)F,train,8,0,1,147921
pos,POS-C030884,Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)c1C1CC1,train,5,0,1,474198
pos,POS-C030885,Cn1ncc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1-n1cccc1,train,5,0,1,244993
pos,POS-C030886,Cn1ncc(C(=O)NCCc2c[nH]c3ccccc23)c1-n1cccc1,train,5,0,1,250070
pos,POS-C030887,Cn1ncc(C(=O)NCCc2nc(-c3ccccn3)cs2)c1C(F)F,train,8,0,1,123019
pos,POS-C030889,Cn1ncc(C(=O)O)c1C1CC1,train,8,0,1,435020
pos,POS-C030890,Cn1ncc(C(=O)O)c1C1CCC1,train,8,0,1,440943
pos,POS-C030891,Cn1ncc(C(=O)O)c1Cc1ccccc1,train,8,0,1,24205
pos,POS-C030893,Cn1ncc(C2CC2)c1CNC(=O)C1NCC12CCCC2,train,8,0,1,464605
pos,POS-C030894,Cn1ncc(C2CCC2)c1C(=O)Nc1ccncc1,train,8,0,1,66987
pos,POS-C030895,Cn1ncc(C2CCC2)c1C(=O)O,train,8,0,1,441190
pos,POS-C030896,Cn1ncc(CNC(=O)C2(C(=O)O)CC3(CCC3)C2)n1,train,5,0,1,49426
pos,POS-C030897,Cn1ncc(CNC(=O)c2ccc(N3CCCC3)nc2)n1,train,9,0,1,72537
pos,POS-C030898,Cn1ncc(CNc2nccn3nc(C(C)(C)C)cc23)n1,train,8,0,1,74461
pos,POS-C030899,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)oc1Cl,train,8,0,1,202845
pos,POS-C030900,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2ccc(F)c(F)c2)sc1Cl,train,5,0,1,472081
pos,POS-C030901,Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H](CN)Cc2cccc(F)c2)sc1Cl,train,13,0,1,528337
pos,POS-C030902,Cn1ncc(Cl)c1C(=O)N1CCN(Cc2ccccc2)CC1,train,8,0,1,136938
pos,POS-C030903,Cn1ncc(Cl)c1C(=O)N[C@@H]1Cc2ccccc2[C@H]1N,train,5,0,1,63069
pos,POS-C030904,Cn1ncc(Cl)c1C(=O)Nc1ccc(Br)cn1,train,5,0,1,503333
pos,POS-C030905,Cn1ncc(I)c1C(=O)N/N=C/c1ccc(OCC(=O)N2CCCC2)cc1,train,5,0,1,216979
pos,POS-C030906,Cn1ncc(I)c1C(=O)NC1CCCC1,train,5,0,1,447058
pos,POS-C030907,Cn1ncc(I)c1C(=O)NCc1cc(C(C)(C)C)n[nH]1,train,7,0,1,48705
pos,POS-C030908,Cn1ncc(I)c1C(=O)Nc1ccn(Cc2ccccc2)n1,train,13,0,2,87841
pos,POS-C030910,Cn1ncc(NC(=O)C(c2ccccc2)n2cnc3ccccc32)c1C(F)F,train,8,0,1,276321
pos,POS-C030912,Cn1ncc(NC(=O)N2CC(C)(C)C2c2ccccc2)c1C(F)F,train,8,0,1,178936
pos,POS-C030913,Cn1ncc(NC(=O)N2CC(c3ccc(Cl)cc3)C2)c1C(F)F,train,5,0,1,456791
pos,POS-C030914,Cn1ncc(NC(=O)N2CCOC(C3CCCO3)C2)c1C(F)F,train,8,0,1,455140
pos,POS-C030918,Cn1ncc2c(=O)[nH]c(COC(=O)CCC3CCCCO3)nc21,train,5,0,1,106812
pos,POS-C030919,Cn1ncc2c(=O)[nH]c(NCC(c3ccc(F)cc3)N3CCOCC3)nc21,train,8,0,1,474724
pos,POS-C030921,Cn1ncc2c(=O)n(CC(=O)N3CCC(c4c(F)cccc4F)C3)cnc21,train,5,0,1,206030
pos,POS-C030922,Cn1ncc2c(=O)n(CC(=O)N3CCN(c4cncc(F)c4)CC3)cnc21,train,5,0,1,467866
pos,POS-C030923,Cn1ncc2c(=O)n(CC(=O)N3CCOCC3C3CC3)nnc21,train,5,0,1,454798
pos,POS-C030925,Cn1ncc2c(C(=O)O)ncnc21,train,5,0,1,432942
pos,POS-C030927,Cn1ncc2c(N3CC(Cn4cc(Br)cn4)C3)ncnc21,train,8,0,1,41117
pos,POS-C030928,Cn1ncc2c(N3CC4CN(c5ccccc5)CC4C3)ncnc21,train,8,0,1,219664
pos,POS-C030930,Cn1ncc2c(N3CCC(C(=O)NC(C)(C)C)C3)ncnc21,train,8,0,1,111482
pos,POS-C030934,Cn1ncc2c(N3CCCCC3)nc(C(=O)NCc3cccs3)nc21,train,8,0,1,525202
pos,POS-C030938,Cn1ncc2c(N3CCN(c4ccccc4)CC3)nc(Nc3cccc(F)c3)nc21,train,8,0,1,333892
pos,POS-C030939,Cn1ncc2c(N3CCOC(C(=O)NC4CC4)C3)ncnc21,train,5,0,1,72637
pos,POS-C030940,Cn1ncc2c(N3CCOCC3)nc(N3CCOCC3)nc21,train,5,0,1,76165
pos,POS-C030941,Cn1ncc2c(NCCO)nc(Nc3ccc(F)c(F)c3)nc21,train,24,0,2,60781
pos,POS-C030942,Cn1ncc2c(NCCc3ccc(F)c(F)c3F)ncnc21,train,8,0,1,57750
pos,POS-C030944,Cn1ncc2c(NCc3cccc(Br)c3)ncnc21,train,8,0,1,37765
pos,POS-C030946,Cn1ncc2c(NCc3ccccc3)nc(N3CCN(c4ccc(F)cc4)CC3)nc21,train,8,0,1,353347
pos,POS-C030947,Cn1ncc2c(Nc3cccc(CC(F)(F)F)c3)ncnc21,train,6,0,1,57744
pos,POS-C030948,Cn1ncc2c(Nc3cccc(Cl)c3)nc(N3CCCC3)nc21,train,5,0,1,129918
pos,POS-C030950,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(Cc4ccccc4)CC3)nc21,train,8,0,1,355302
pos,POS-C030954,Cn1ncc2c1CC(C(=O)O)CC2,train,8,0,1,441102
pos,POS-C030955,Cn1ncc2c1CCCC2NC(=O)C1CCCC(C)(C)C1,train,8,0,1,196339
pos,POS-C030958,Cn1ncc2c1CCCN(C(=O)c1ncccc1C(F)(F)F)C2,train,8,0,1,89835
pos,POS-C030959,Cn1ncc2c1CCN(C(=O)c1ccc(Cn3cc(Cl)cn3)cc1)C2C(N)=O,train,5,0,1,248462
pos,POS-C030960,Cn1ncc2c1CCNC2C(=O)NCc1ccc(Cl)cc1,train,5,0,1,95274
pos,POS-C030962,Cn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21,train,5,0,1,315171
pos,POS-C030963,Cn1ncc2cc(C(=O)O)cc(O)c21,train,8,0,1,445795
pos,POS-C030964,Cn1ncc2cc(C(=O)O)cnc21,train,8,0,1,438105
pos,POS-C030967,Cn1nccc1-c1ccc(C(N)=O)c(Oc2ccccc2F)c1,train,8,0,1,159395
pos,POS-C030968,Cn1nccc1-c1ccc(CCNC(=O)C2CC=CCC2)cc1,train,8,0,1,261823
pos,POS-C030969,Cn1nccc1-c1ccc(CCNC(=O)CCC(F)(F)F)cc1,train,7,0,1,133986
pos,POS-C030972,Cn1nccc1-c1ccc(CCNC(=O)NCc2cccs2)cc1,train,8,0,1,219534
pos,POS-C030974,Cn1nccc1-c1ccc(CCNC(=O)c2cc3ccccc3[nH]2)cc1,train,8,0,1,308972
pos,POS-C030975,Cn1nccc1-c1ccc(CCNC(=O)c2ccc3c(c2)OCO3)cc1,train,8,0,1,280288
pos,POS-C030976,Cn1nccc1-c1ccc(CCNC(=O)c2ccsc2)cc1,train,5,0,1,168438
pos,POS-C030977,Cn1nccc1-c1ccc(CNC(=O)C2(c3ccc(F)cc3)CC2)o1,train,5,0,1,245697
pos,POS-C030979,Cn1nccc1-c1ccc(CNC(=O)CSc2ccc(F)cc2)o1,train,5,0,1,522694
pos,POS-C030985,Cn1nccc1-c1ccc(CNC(=O)c2ccc3ncsc3c2)o1,train,8,0,1,160097
pos,POS-C030988,Cn1nccc1-c1ccc(CNS(=O)(=O)c2ccccc2Br)o1,train,5,0,1,86644
pos,POS-C030989,Cn1nccc1-c1ccc(F)cc1OCc1ccon1,train,8,0,1,508999
pos,POS-C030990,Cn1nccc1-c1ccc(N2CCC(C(=O)NCC(F)(F)F)CC2)nn1,train,8,0,1,518734
pos,POS-C030991,Cn1nccc1-c1cccc(-c2noc(Cc3ccccc3F)n2)c1,train,8,0,1,477866
pos,POS-C030992,Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N,train,5,0,1,274966
pos,POS-C030994,Cn1nccc1-c1ccnc2nc(C3COc4ccccc4O3)nn12,train,8,0,1,160393
pos,POS-C030995,Cn1nccc1-c1cncc(CNC(=O)Cc2ccc(F)cc2)c1,train,7,0,1,206553
pos,POS-C030996,Cn1nccc1-c1cncc(CNC(=O)Cn2ncccc2=O)c1,train,8,0,1,516942
pos,POS-C030997,Cn1nccc1-c1cncc(CNC(=O)OCCN2CCOCC2)c1,train,5,0,1,191392
pos,POS-C030998,Cn1nccc1-c1csc(S(=O)(=O)NC2CCCCC2)c1,train,8,0,1,73511
pos,POS-C031000,Cn1nccc1C(=O)N1CCC(COc2ccc(F)cn2)C1,train,8,0,1,95883
pos,POS-C031001,Cn1nccc1C(=O)N1CCCCC1c1nc(-c2ccncc2)no1,train,8,0,1,173372
pos,POS-C031002,Cn1nccc1C(=O)N1CCC[C@H]1C(=O)O,train,8,0,1,3329
pos,POS-C031003,Cn1nccc1C(=O)N1CCN(c2ccc(Cl)cc2)CC1,train,5,0,1,95292
pos,POS-C031004,Cn1nccc1C(=O)NCC(C(=O)O)c1ccccc1,train,5,0,1,454163
pos,POS-C031005,Cn1nccc1C(=O)NCCc1cnn(-c2ccccc2)c1,train,8,0,1,131640
pos,POS-C031006,Cn1nccc1C(=O)NCCc1nc(-c2cccc(Cl)c2)no1,train,5,0,1,87113
pos,POS-C031007,Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,train,5,0,1,461376
pos,POS-C031008,Cn1nccc1C(=O)NCc1cccnc1Oc1ccccc1,train,8,0,1,467081
pos,POS-C031010,Cn1nccc1C(=O)Nc1ccc(C(=O)NCCC(N)=O)cc1,train,5,0,1,97422
pos,POS-C031011,Cn1nccc1C(=O)Nc1nnc(-c2ccccc2Cl)o1,train,8,0,1,35917
pos,POS-C031013,Cn1nccc1C(NS(=O)(=O)N1CCOCC1)C(=O)O,train,5,0,1,5416
pos,POS-C031014,Cn1nccc1C1(O)CCN(c2ncncc2Cl)CC1,train,8,0,1,507653
pos,POS-C031015,Cn1nccc1C1(O)CN(C(=O)CCCC2CCCCC2)C1,train,5,0,1,196410
pos,POS-C031016,Cn1nccc1C12CCC(C1)C2C(=O)NCCc1cnc(=O)[nH]c1,train,8,0,1,184641
pos,POS-C031017,Cn1nccc1C1=CC2CCC(C1)N2C(=O)CC1(N2CCOCC2)CCCC1,train,8,0,1,346114
pos,POS-C031019,Cn1nccc1C1CCCCN1C(=O)CCc1cccc(Cl)c1,train,13,0,2,223317
pos,POS-C031020,Cn1nccc1C1CCCCN1C(=O)c1ccc[nH]c1=O,train,8,0,1,100182
pos,POS-C031021,Cn1nccc1C1CCCN(C(=O)Nc2ccn(Cc3ccncc3)n2)C1,train,8,0,1,263170
pos,POS-C031022,Cn1nccc1C1CCCN(C(=O)c2cc3c(cc2F)NC(=O)CC3)C1,train,8,0,1,534423
pos,POS-C031023,Cn1nccc1C1CCCN(CC(=O)Nc2cccc(C(F)(F)F)c2)C1,train,8,0,1,220437
pos,POS-C031024,Cn1nccc1C1CCN(C(=O)Nc2ccc3c(n2)CCC3)CC1,train,8,0,1,228993
pos,POS-C031025,Cn1nccc1CC(=O)O,train,8,0,1,430554
pos,POS-C031027,Cn1nccc1CN(C(=O)c1cc2scc(C(=O)O)c2[nH]1)C1CC1,train,5,0,1,128445
pos,POS-C031030,Cn1nccc1CNC(=O)N1CCC(Cc2ccccc2)C1,train,8,0,1,187514
pos,POS-C031031,Cn1nccc1CNC(=O)c1cnc(NC2CC2)s1,train,5,0,1,28041
pos,POS-C031033,Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1,train,8,0,1,342598
pos,POS-C031035,Cn1nccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N,train,5,0,1,45986
pos,POS-C031036,Cn1nccc1S(=O)(=O)Nc1cnn(C(C)(C)C)c1,train,5,0,1,18170
pos,POS-C031037,Cn1nccc1[C@@H]1CN(C(=O)CCN2CCN(c3ccccc3)CC2)C[C@H]1N,train,8,0,1,325897
pos,POS-C031038,Cn1nccc1[C@@H]1OCC[C@H]1CN1CC2CC3CC2C1C3O,train,5,0,1,194254
pos,POS-C031039,Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl,train,8,0,1,538639
pos,POS-C031040,Cn1ncnc1-c1ccc(C(=O)O)cc1,train,8,0,1,9455
pos,POS-C031042,Cn1ncnc1C1(O)CCN(c2nc(C3CCCCC3)ns2)CC1,train,8,0,1,153089
pos,POS-C031043,Cn1ncnc1C1COCCN1C(=O)c1ccc(=O)[nH]c1,train,5,0,1,43852
pos,POS-C031044,Cn1ncnc1CC(=O)O,train,5,0,1,427724
pos,POS-C031045,Cn1ncnc1CN1CC(Cn2cc(Br)cn2)C1,train,8,0,1,16177
pos,POS-C031047,Cn1ncnc1CN1CCC(Cc2nc(-c3ccncc3)no2)C1,train,5,0,1,518818
pos,POS-C031048,Cn1ncnc1CN1CCCC(C(=O)N2CCSCC2)C1,train,5,0,1,78891
pos,POS-C031049,Cn1ncnc1CN1CCN(Cc2ccccc2)C(=O)C1,train,5,0,1,103686
pos,POS-C031050,Cn1ncnc1CN1CCN(c2nsc3ccccc23)CC1,train,8,0,1,101436
pos,POS-C031052,Cn1nnc(-c2ccc(-c3ccc(N4C[C@@H](CO)OC4=O)cc3F)cn2)n1,train,5,0,1,162081
pos,POS-C031055,Cn1nnc(-c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,train,5,0,1,486299
pos,POS-C031056,Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1,train,13,0,1,504523
pos,POS-C031058,Cn1nnc(NC(=O)NCC2CC(c3ccccc3)C2)n1,train,5,0,1,72546
pos,POS-C031059,Cn1nnc(NC(=S)NC(=O)c2ccc3ccccc3c2)n1,train,5,0,1,58364
pos,POS-C031062,Cn1nnc2c(=O)n(Cc3ccc(C(F)(F)F)cc3)cnc21,train,5,0,1,36073
pos,POS-C031063,Cn1nnc2c(C(=O)N3CCC4(CCOC4)C3)ccnc21,train,8,0,1,69745
pos,POS-C031064,Cn1nnc2c(C(=O)O)ccnc21,train,8,0,1,432920
pos,POS-C031065,Cn1nnc2c(C(N)=O)ncn2c1=O,train,5,0,1,429962
pos,POS-C031066,Cn1nnc2c(N3CC(C(=O)Nc4cccc(Br)c4)C3)ncnc21,train,5,0,1,86677
pos,POS-C031067,Cn1nnc2c(N3CCN(C(=O)c4ccc(C(C)(C)C)cc4)CC3)ncnc21,train,8,0,1,295758
pos,POS-C031069,Cn1nnc2c(SCC(=O)N3CCCc4ccccc43)ncnc21,train,5,0,1,517029
pos,POS-C031070,Cn1nnc2c(SCC(=O)c3ccc(Cl)cc3)ncnc21,train,5,0,1,35938
pos,POS-C031071,Cn1nnc2c(SCc3c(F)cccc3Cl)ncnc21,train,13,0,2,34976
pos,POS-C031073,Cn1nnc2c1CC(C(=O)Nc1ccc(C(N)=O)cc1)CC2,train,8,0,1,97333
pos,POS-C031075,Cn1nnc2c1CCC(NC(=O)[C@H]1C[C@@H]1c1ccc(Cl)cc1)C2,train,5,0,1,468414
pos,POS-C031076,Cn1nnc2cc(C(=O)NC3CC(=O)N(C4CCCCC4)C3)ccc21,train,10,0,1,229209
pos,POS-C031078,Cn1nnc2cc(C(=O)O)ccc21,train,8,0,1,438009
pos,POS-C031079,Cn1nnc2cc(CNC(=O)c3cccc(Cl)c3)ccc21,train,5,0,1,512379
pos,POS-C031080,Cn1nnc2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21,train,5,0,1,453457
pos,POS-C031082,Cn1nnc2ccc(-c3noc(Cc4cccc(F)c4)n3)cc21,train,5,0,1,117433
pos,POS-C031084,Cn1nnc2cccc(C(=O)O)c21,train,7,0,1,438056
pos,POS-C031085,Cn1nncc1C(=O)N1CCCC(C)(c2ccccc2)C1,train,5,0,1,143298
pos,POS-C031089,Cn1nncc1C(=O)Nc1ccc(OCc2ccncc2)cc1,train,5,0,1,461808
pos,POS-C031090,Cn1nncc1C(=O)O,train,5,0,1,424673
pos,POS-C031091,Cn1nncc1CC(=O)O,train,8,0,1,427708
pos,POS-C031092,Cn1nncc1CNC(=O)NC1CCC(F)(F)CC1,train,8,0,1,17793
pos,POS-C031093,Cn1nncc1CNC(=O)c1ccc2c(c1)C(C)(C)CCC2(C)C,train,6,0,1,268749
pos,POS-C031094,Cn1nncc1NC(=O)N1C[C@H](Cc2ccccc2)[C@@H](O)C1,train,5,0,1,103817
pos,POS-C031095,Cn1nncc1NS(=O)(=O)c1ccc2c(c1)CCCO2,train,5,0,1,450129
pos,POS-C031096,Cn1nncc1S(=O)(=O)N1CCC(C)(C)C1C(=O)O,train,10,0,1,5401
pos,POS-C031097,Cn1nncc1S(=O)(=O)N1CCCC(CNC(=O)C(C)(C)C)C1,train,8,0,1,511718
pos,POS-C031098,Cn1nnnc1-c1cccc(NC(=O)CCC(=O)N2CCc3sccc3C2)c1,train,5,0,1,254444
pos,POS-C031100,Cn1nnnc1-c1cccc(NC(=O)c2cn(CC3(C)COC3)nn2)c1,train,5,0,1,518519
pos,POS-C031102,Cn1nnnc1-c1cccc(S(=O)(=O)NC(=O)Cc2ccc(C(F)(F)F)cc2)c1,train,5,0,1,159369
pos,POS-C031103,Cn1nnnc1N1CCCC(c2nc3c(s2)CCC3)C1,train,5,0,1,49607
pos,POS-C031104,Cn1nnnc1SC(C(=O)c1ccccc1)c1ccccc1,train,5,0,1,121657
pos,POS-C031105,Cn1nnnc1SCC(=O)Nc1cc(Cl)ccc1N1CCOCC1,train,5,0,1,68115
pos,POS-C031107,Cn1nnnc1SCC(=O)c1ccc(Oc2ccccc2)cc1,train,8,0,1,516106
pos,POS-C031108,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1,train,5,0,1,212044
pos,POS-C031109,Cn1nnnc1SCCCNCc1c(F)cccc1Cl,train,8,0,1,505828
pos,POS-C031110,Cn1nnnc1SCCCNCc1cccc2ccccc12,train,9,0,1,140503
pos,POS-C031111,Cn1nnnc1SCCCNCc1ccccc1OCc1ccccc1Cl,train,7,0,1,258144
pos,POS-C031112,Cn1nnnc1SCCNC(=O)Nc1ccc(Cl)cc1,train,10,0,1,14154
pos,POS-C031113,Cn1nnnc1SCCNCc1c(Cl)cccc1Cl,train,8,0,1,13995
pos,POS-C031114,Cn1nnnc1SCCNCc1ccc(-c2ccccc2)cc1,train,5,0,1,177757
pos,POS-C031116,Cn1nnnc1SCCNCc1ccc(Br)cc1,train,8,0,1,15388
pos,POS-C031117,Cn1nnnc1SCCNCc1ccc2c(c1)OCCO2,train,5,0,1,47544
pos,POS-C031118,Cn1nnnc1SCCNCc1ccccc1C(F)(F)F,train,8,0,1,26499
pos,POS-C031119,Cn1nnnc1SCCn1c(=O)[nH]c2ccccc2c1=O,train,5,0,1,24702
pos,POS-C031120,Cn1nnnc1SCc1cccc(CSc2nnnn2C)n1,train,8,0,1,14573
pos,POS-C031121,Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,train,10,0,2,502350
pos,POS-C031122,Cn1nnnc1Sc1ccnc2cc(C(F)(F)F)ccc12,train,5,0,1,34617
pos,POS-C031123,Cn1nnnc1Sc1ncccc1C(=O)Oc1ccc(F)cc1,train,16,0,2,55552
pos,POS-C031124,FC(F)(F)C1(C(F)(F)F)N=C(c2ccccc2)NC(c2ccccc2)=N1,train,8,0,1,156137
pos,POS-C031126,FC(F)(F)C1CCN(c2cnc3cc(Cl)ccc3n2)CC1,train,6,0,1,58742
pos,POS-C031130,FC(F)(F)CN1CCC(c2nc(-c3cocn3)no2)C1,train,8,0,1,11400
pos,POS-C031131,FC(F)(F)CN1CCN(c2nsc3ccccc23)CC1,train,8,0,1,41558
pos,POS-C031133,FC(F)(F)COc1nc(OCC(F)(F)F)nc(N2CCOCC2)n1,train,6,0,1,447887
pos,POS-C031134,FC(F)(F)Cc1noc(-c2cccc(CNC3CCOC3)c2)n1,train,8,0,1,92525
pos,POS-C031135,FC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1,train,5,0,1,383162
pos,POS-C031139,FC(F)(F)Oc1ccc(CN2CCNCC2)cc1,train,8,0,1,27491
pos,POS-C031143,FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2Cl)c(Cl)c1,train,8,0,1,348806
pos,POS-C031144,FC(F)(F)Oc1ccc2nc(-c3ccc(OCCOCCOc4ccc(-c5nc6ccc(OC(F)(F)F)cc6[nH]5)nc4)cn3)[nH]c2c1,train,4,0,1,404948
pos,POS-C031145,FC(F)(F)Sc1ccc(C2CCCNC2)cc1,train,8,0,1,26525
pos,POS-C031146,FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,train,8,0,1,547148
pos,POS-C031148,FC(F)(F)c1cc(-c2ccc3ccccc3c2)nc2ccnn12,train,5,0,1,155631
pos,POS-C031149,FC(F)(F)c1cc(-c2cncc(-c3nn[nH]n3)c2)ccc1Cl,train,5,0,1,54034
pos,POS-C031150,FC(F)(F)c1cc(N2CC(Cn3cc(Cl)cn3)C2)ncn1,train,8,0,1,22221
pos,POS-C031151,FC(F)(F)c1cc(N2CC(N3CC4CCCC4C3)C2)ccn1,train,8,0,1,141606
pos,POS-C031152,FC(F)(F)c1cc(N2CCC(COc3cnccn3)CC2)ccn1,train,8,0,1,130384
pos,POS-C031153,FC(F)(F)c1cc(N2CCC3(CCO3)CC2)nc(-c2ccncc2)n1,train,5,0,1,166608
pos,POS-C031154,FC(F)(F)c1cc(N2CCN(C3COC3)CC2)nc(-c2cccnc2)n1,train,8,0,1,467802
pos,POS-C031157,FC(F)(F)c1cc(NC(=S)NC[C@@H]2CCCN2)cc(C(F)(F)F)c1,train,8,0,1,63750
pos,POS-C031158,FC(F)(F)c1cc(NCC2Cc3ccccc32)n2ncnc2n1,train,8,0,1,83611
pos,POS-C031159,FC(F)(F)c1cc(OC2CN(C3CCSCC3)C2)ccn1,train,8,0,1,68357
pos,POS-C031161,FC(F)(F)c1cc(OC2CN(c3nccs3)C2)ccn1,train,8,0,1,21806
pos,POS-C031162,FC(F)(F)c1cc(Oc2ccc(-n3ncc4ccccc43)cc2)n2ncnc2n1,train,5,0,1,238574
pos,POS-C031163,FC(F)(F)c1cc([C@@H]2CCCCN2)cc(C(F)(F)F)c1,train,8,0,1,40109
pos,POS-C031164,FC(F)(F)c1cc2n(n1)CCN(Cc1nncn1-c1ccccc1)C2,train,8,0,1,123309
pos,POS-C031165,FC(F)(F)c1ccc(-n2nnnc2CN2CCOC3(CCC3)C2)cc1,train,8,0,1,134075
pos,POS-C031166,FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1,train,8,0,1,374915
pos,POS-C031168,FC(F)(F)c1ccc(C2=N[C@@H]3c4ccccc4C[C@@H]3O2)nc1,train,8,0,1,116464
pos,POS-C031169,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1,train,8,0,1,303127
pos,POS-C031171,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1,train,8,0,1,541282
pos,POS-C031172,FC(F)(F)c1ccc(CSC2=NCCN2)cc1,train,8,0,1,11384
pos,POS-C031173,FC(F)(F)c1ccc(N2CC(Cn3cc(Cl)cn3)C2)nc1,train,8,0,1,37825
pos,POS-C031174,FC(F)(F)c1ccc(N2CCN(CCn3ccnn3)CC2)nc1,train,9,0,1,68365
pos,POS-C031176,FC(F)(F)c1ccc(N2CCNCC2)nc1Cl,train,8,0,1,446697
pos,POS-C031177,FC(F)(F)c1ccc(Nc2nc(-c3c(C(F)(F)F)nc4ccccn34)cs2)cc1,train,14,0,1,198095
pos,POS-C031178,FC(F)(F)c1ccc(Nc2nccc(-c3cccc(Cl)c3)n2)cc1,train,4,0,1,155954
pos,POS-C031179,FC(F)(F)c1ccc(OC2CCN(C3CCN(CCOc4ccccc4)CC3)CC2)nc1,train,8,0,1,370106
pos,POS-C031182,FC(F)(F)c1cccc(-n2cccc2/C=N/n2cnnc2)c1,train,8,0,1,453186
pos,POS-C031183,FC(F)(F)c1cccc(C2CNCCO2)c1,train,8,0,1,12747
pos,POS-C031184,FC(F)(F)c1cccc(CN2CCN(c3nccc(N4CCOCC4)n3)CC2)c1,train,8,0,1,291867
pos,POS-C031185,FC(F)(F)c1cccc(CNc2cc(-n3cncn3)ncn2)c1,train,8,0,1,508869
pos,POS-C031186,FC(F)(F)c1cccc(CNc2ncnc3[nH]ncc23)c1,train,8,0,1,36061
pos,POS-C031187,FC(F)(F)c1cccc(N2CC(n3cnc4ccccc43)C2)n1,train,8,0,1,119026
pos,POS-C031188,FC(F)(F)c1cccc(N2CCN(C3CCN(Cc4cccs4)CC3)CC2)c1,train,8,0,1,321391
pos,POS-C031189,FC(F)(F)c1cccc(N2CCN(Cc3ccncc3)CC2)c1,train,8,0,1,170711
pos,POS-C031190,FC(F)(F)c1cccc(N2CCN(c3cnccn3)CC2)c1,train,8,0,1,89817
pos,POS-C031191,FC(F)(F)c1cccc(NC(=S)NCc2ccccc2)c1,train,8,0,1,85757
pos,POS-C031192,FC(F)(F)c1cccc(Nc2c3c(nc4ncnn24)CCC3)c1,train,9,0,2,83624
pos,POS-C031193,FC(F)(F)c1cccc(Nc2ccc(-c3ccccc3)nn2)c1,train,6,0,1,156709
pos,POS-C031195,FC(F)(F)c1cccc(OCC2CCN(Cc3ccccn3)CC2)n1,train,6,0,1,216523
pos,POS-C031196,FC(F)(F)c1cccc(OCC2CCN(c3nc4cnccc4s3)C2)n1,train,5,0,1,161836
pos,POS-C031198,FC(F)(F)c1ccccc1CN1CC(Oc2ccncc2)C1,train,8,0,1,123051
pos,POS-C031200,FC(F)(F)c1ccccc1CNCCCN1CCOCC1,train,8,0,1,514612
pos,POS-C031201,FC(F)(F)c1ccccc1CNCCCSc1nnnn1-c1ccccc1,train,8,0,1,209438
pos,POS-C031202,FC(F)(F)c1ccccc1CNCc1ccc2c(c1)OCO2,train,10,0,1,461486
pos,POS-C031203,FC(F)(F)c1cccnc1N1CC(COc2cccnc2)C1,train,8,0,1,87422
pos,POS-C031206,FC(F)(F)c1ccn(-c2ccc(CNC3CCOCC3)cc2)n1,train,8,0,1,133970
pos,POS-C031207,FC(F)(F)c1ccnc(N2C3CCC2CC(n2cccn2)C3)c1,train,5,0,1,130293
pos,POS-C031209,FC(F)(F)c1ccnc(N2CCC(COc3ccccn3)C2)n1,train,8,0,1,89883
pos,POS-C031210,FC(F)(F)c1ccnc(N2CCC(N3CCCCC3)CC2)n1,train,8,0,1,107872
pos,POS-C031211,FC(F)(F)c1ccnc(N2CCN(c3ncnc4c3ncn4C3CC3)CC2)n1,train,7,0,1,166679
pos,POS-C031212,FC(F)(F)c1ccnc(NC2CCN(C3CCOCC3)C2)c1,train,7,0,1,105511
pos,POS-C031213,FC(F)(F)c1ccnc(NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1,train,8,0,1,505541
pos,POS-C031216,FC(F)(F)c1ccnc(OC2CCN(C3CCSCC3)CC2)n1,train,8,0,1,105553
pos,POS-C031218,FC(F)(F)c1cnc(Oc2ccc(N3CCOCC3)cc2)c(Cl)c1,train,7,0,1,119877
pos,POS-C031222,FC(F)(F)c1nc(N2CCOC3(CCCOC3)C2)c2[nH]cnc2n1,train,8,0,1,65874
pos,POS-C031224,FC(F)(F)c1nc(N2Cc3cnn(-c4ccccc4)c3C2)c2[nH]cnc2n1,train,5,0,1,156739
pos,POS-C031226,FC(F)(F)c1nc(SCc2nc3ccccc3nc2CSc2n[nH]c(C(F)(F)F)n2)n[nH]1,train,8,0,1,115943
pos,POS-C031227,FC(F)(F)c1nc2cc3c(cc2n1Cc1ccc(Br)cc1)OCCO3,train,5,0,1,156312
pos,POS-C031228,FC(F)(F)c1nc2ccc(-c3nc4ccccc4[nH]3)cc2[nH]1,train,6,0,1,115645
pos,POS-C031230,FC(F)(F)c1nc2ccccc2n1CCNc1ccc2nnnn2n1,train,5,0,1,56480
pos,POS-C031231,FC(F)(F)c1nnc(CN2CCCC(COc3ncccn3)C2)o1,train,8,0,1,65890
pos,POS-C031232,FC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccc(Cl)cc3n12,train,4,0,1,465418
pos,POS-C031234,FC(F)(F)c1nnc2ccc(N3CC(n4nccn4)C3)nn12,train,8,0,1,20714
pos,POS-C031235,FC(F)(F)c1nnc2ccc(N3CCCN(c4cnc5ccccc5n4)CC3)nn12,train,5,0,1,243304
pos,POS-C031236,FC(F)(F)c1nnc2ccc(NCC3(c4cccc(Br)c4)CCOCC3)nn12,train,5,0,1,205497
pos,POS-C031237,FC(F)(F)c1nnc2sc(-c3c[nH]c4ccccc34)nn12,train,8,0,1,34352
pos,POS-C031238,FC(F)(F)c1nnc2sc(-c3ccc4ccccc4n3)nn12,train,4,0,1,53990
pos,POS-C031241,FC(F)CN1CCC(c2nc(-c3ccn4cncc4c3)no2)CC1,train,7,0,1,130103
pos,POS-C031245,FC(F)Oc1cccc(C2CN(c3ncnc4[nH]ccc34)CCO2)c1,train,8,0,1,163814
pos,POS-C031246,FC(F)Oc1ccccc1NC(=S)NCCc1ccccc1,train,8,0,1,126059
pos,POS-C031247,FC(F)Sc1nnc(-c2cccs2)n1-c1ccccc1,train,8,0,1,54815
pos,POS-C031248,FC(F)[C@@H]1Oc2ccccc2C[C@H]1c1nc(-c2ncn[nH]2)no1,train,5,0,1,508842
pos,POS-C031249,FC(F)c1cc(N2CCN(Cc3nnc(C(F)(F)F)o3)CC2)nc(C2CC2)n1,train,8,0,1,130464
pos,POS-C031250,FC(F)c1nc(N2CCOC(C(F)F)C2)c2ccccc2n1,train,6,0,1,453638
pos,POS-C031252,FC(F)c1nnc2ccc(N3CC4(CCOCC4)C3C3CC3)nn12,train,8,0,1,518693
pos,POS-C031253,FC(F)c1nnc2ccc(Sc3nnc(C4CCCCC4)o3)nn12,train,5,0,1,60818
pos,POS-C031254,FC1(F)CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,train,6,0,1,10461
pos,POS-C031256,FC1(F)CNCCC1N1CCCCC1,train,8,0,1,5825
pos,POS-C031257,FC1(c2nc(-c3ccccc3)no2)CCN(Cc2ccccc2)C1,train,8,0,1,245548
pos,POS-C031259,FCCOc1cnnc(Cl)c1,train,9,0,1,429732
pos,POS-C031260,Fc1c(-c2ccccc2)ncnc1N1CCN(Cc2ccncc2)CC1,train,8,0,1,281918
pos,POS-C031261,Fc1c(-c2ccccc2)ncnc1N1CCN(Cc2csc(C3CC3)n2)CC1,train,8,0,1,312893
pos,POS-C031262,Fc1c(Br)cccc1Nc1ncnc2cc3c(cc12)OCCO3,train,5,0,1,116126
pos,POS-C031263,Fc1c(C2CC2)ncnc1N1CCN(c2ncnc3cnccc23)CC1,train,8,0,1,209807
pos,POS-C031264,Fc1c(Nc2ccc(Br)cc2)ncnc1C1CCOCC1,train,8,0,1,89015
pos,POS-C031266,Fc1cc(CNc2ncnc3[nH]ncc23)ccc1Oc1cccnc1,train,8,0,1,465618
pos,POS-C031267,Fc1cc(Cl)cnc1N1CCC(COc2ncccn2)CC1,train,5,0,1,91981
pos,POS-C031268,Fc1cc(F)c2c(c1)C[C@@H](n1c(CCNCc3ccccc3)c[nH]c1=S)CO2,train,5,0,1,310413
pos,POS-C031269,Fc1cc(F)c2c(c1)[C@H]1C=CC[C@H]1C(c1cccnc1)N2,train,8,0,1,159051
pos,POS-C031270,Fc1cc(F)c2nc(NC3CN(c4ccccn4)C3)sc2c1,train,8,0,1,83556
pos,POS-C031271,Fc1cc(F)cc(-c2[nH]ncc2-c2nnnn2-c2ccccc2)c1,train,8,0,1,460601
pos,POS-C031272,Fc1cc(F)cc(Cc2nc3nccc(-c4ccccn4)n3n2)c1,train,6,0,1,521489
pos,POS-C031273,Fc1cc(F)cc(NC(=S)NCCN2CCOCC2)c1,train,8,0,1,46632
pos,POS-C031274,Fc1cc(F)cc(NC(=S)NCc2ccc3c(c2)OCO3)c1,train,5,0,1,512139
pos,POS-C031275,Fc1cc(F)cc(Nc2ccnc(Nc3cc(F)cc(F)c3)n2)c1,train,6,0,1,115929
pos,POS-C031279,Fc1ccc(-c2cn3cc(C(F)(F)F)cc(Cl)c3n2)cc1,train,8,0,1,80127
pos,POS-C031281,Fc1ccc(-c2cn3nc(NCCn4ccnc4)sc3n2)cc1,train,8,0,1,85979
pos,POS-C031282,Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1,train,8,0,1,365262
pos,POS-C031283,Fc1ccc(-c2cncc(N3CCNCC3)n2)cc1,train,8,0,1,63786
pos,POS-C031285,Fc1ccc(-c2csc3ncnc(NCCCn4ccnc4)c23)cc1,train,8,0,1,203768
pos,POS-C031287,Fc1ccc(-c2nc(-c3ccc4ccccc4c3F)[nH]c2-c2ccncc2)cc1,train,7,0,1,361480
pos,POS-C031288,Fc1ccc(-c2nc(-c3ccccc3F)[nH]c2-c2ccncc2)cc1,train,6,0,1,273702
pos,POS-C031289,Fc1ccc(-c2nc(-c3cn(-c4ccc(F)cc4)nn3)no2)cc1,train,5,0,1,465430
pos,POS-C031290,Fc1ccc(-c2nc3cnc(Br)cn3c2Nc2ccc3c(c2)OCCO3)cc1,train,8,0,1,273871
pos,POS-C031291,Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1,train,6,0,1,117407
pos,POS-C031292,Fc1ccc(-c2nnc3n2N=C(c2cccs2)CS3)cc1,train,8,0,1,80748
pos,POS-C031294,Fc1ccc(-c2noc(CNC3(Cc4ccc(Cl)cc4)CCOC3)n2)cc1,train,8,0,1,537896
pos,POS-C031295,Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1,train,8,0,1,553786
pos,POS-C031296,Fc1ccc(-n2ncc3c(SCc4ccccn4)ncnc32)cc1,train,8,0,1,156808
pos,POS-C031297,Fc1ccc(-n2nnnc2CN2CCNCC2)cc1F,train,5,0,1,26405
pos,POS-C031298,Fc1ccc(-n2nnnc2CSc2nc3ccccc3[nH]2)cc1,train,8,0,1,82717
pos,POS-C031299,Fc1ccc(Br)cc1-c1noc(CCc2nc(-c3ccccn3)no2)n1,train,8,0,1,155859
pos,POS-C031300,Fc1ccc(C(CCCNCC2CCc3[nH]c4ccc(F)cc4c3C2)c2ccc(F)cc2)cc1,train,8,0,1,402317
pos,POS-C031301,Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1,train,8,0,1,399187
pos,POS-C031302,Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1,train,14,0,1,384854
pos,POS-C031303,Fc1ccc(C2(c3noc(CCc4cnccn4)n3)CCCC2)c(F)c1,train,8,0,1,245099
pos,POS-C031304,Fc1ccc(C2CCCN(CCN3CCCC3)c3cc(F)ccc32)cc1,train,8,0,1,340516
pos,POS-C031305,Fc1ccc(C2NC(=S)NC3=C2CCc2ccccc23)cc1,train,13,0,2,201873
pos,POS-C031306,Fc1ccc(CCNCc2cn[nH]c2-c2cccs2)cc1,train,5,0,1,126701
pos,POS-C031307,Fc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1F,train,8,0,1,60000
pos,POS-C031308,Fc1ccc(CN2CCC(Nc3ccc(C(F)(F)F)nn3)CC2)cc1F,train,8,0,1,166708
pos,POS-C031309,Fc1ccc(CN2CCCC(c3nc(C4CC4)no3)C2)cc1,train,8,0,1,179236
pos,POS-C031310,Fc1ccc(CNc2ncccc2-c2nc(-c3cccc(F)c3)no2)cc1,train,8,0,1,274010
pos,POS-C031314,Fc1ccc(COc2cccc(-c3[nH]ncc3-c3ccncc3)c2)cc1,train,8,0,1,303522
pos,POS-C031315,Fc1ccc(COc2cccc3ccc(N4CCOCC4)nc23)cc1,train,8,0,1,279770
pos,POS-C031316,Fc1ccc(COc2ccccc2C(=S)N2CCCC2)cc1,train,8,0,1,472733
pos,POS-C031318,Fc1ccc(CSc2nnc3c(n2)[nH]c2ccccc23)cc1,train,8,0,1,116586
pos,POS-C031321,Fc1ccc(Cc2nnc3sc(C4CCCCC4)nn23)cc1,train,8,0,1,130647
pos,POS-C031322,Fc1ccc(Cl)c(COc2cccc3onc(Nc4cccnc4)c23)c1,train,8,0,1,238842
pos,POS-C031325,Fc1ccc(F)c(-c2nc(-c3cccc(-c4ccn[nH]4)c3)no2)c1,train,8,0,1,155623
pos,POS-C031326,Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1,train,16,0,2,468505
pos,POS-C031327,Fc1ccc(N2CCN(C(=S)NC3CCCC3)CC2)cc1,train,8,0,1,148104
pos,POS-C031328,Fc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1,train,8,0,1,512804
pos,POS-C031330,Fc1ccc(N2CCN(c3nc4c(c(C(F)(F)F)n3)CCCCC4)CC2)cc1,train,5,0,1,286436
pos,POS-C031331,Fc1ccc(N2CCN(c3nccc(C(F)(F)F)n3)CC2)cc1,train,8,0,1,512812
pos,POS-C031332,Fc1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)cc1,train,8,0,1,123374
pos,POS-C031333,Fc1ccc(N2CN(CCc3ccccc3)CNC2=S)cc1,train,5,0,1,171135
pos,POS-C031336,Fc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1F,train,5,0,1,238689
pos,POS-C031337,Fc1ccc(Nc2nc(N/N=C/c3ccco3)nc(N3CCCCC3)n2)cc1,train,8,0,1,252055
pos,POS-C031338,Fc1ccc(Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1,train,6,0,1,182743
pos,POS-C031339,Fc1ccc(Nc2nc(N3CCOCC3)c3[nH]cnc3n2)cc1,train,6,0,1,90255
pos,POS-C031340,Fc1ccc(Nc2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc(N3CCOCC3)n2)cc1,train,4,0,1,383889
pos,POS-C031341,Fc1ccc(Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1Cl,train,6,0,1,242460
pos,POS-C031343,Fc1ccc(Nc2ncnc3c2ncn3C2CC2)cc1Cl,train,6,0,1,56200
pos,POS-C031344,Fc1ccc(OCC2CCN(Cc3ccc4c(c3)OCCO4)C2)nc1,train,8,0,1,255303
pos,POS-C031346,Fc1ccc(OCC2CCN(c3ccc4nncn4n3)C2)nc1,train,5,0,1,90269
pos,POS-C031347,Fc1ccc(OCC2CCN(c3nc(C4CC4)ns3)C2)nc1,train,8,0,1,458193
pos,POS-C031348,Fc1ccc(OCC2CCN(c3nc4ccccc4s3)C2)nc1,train,8,0,1,164262
pos,POS-C031351,Fc1ccc(OCCNc2cc(C(F)(F)F)ncn2)cc1,train,8,0,1,36940
pos,POS-C031353,Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,train,16,0,1,467517
pos,POS-C031357,Fc1ccc(OCc2noc(C3CC34CCNC4)n2)cc1,train,5,0,1,92831
pos,POS-C031358,Fc1ccc(Oc2cc(-c3nc(-c4cnc5cnccn45)no3)ccn2)c(F)c1,train,5,0,1,477495
pos,POS-C031359,Fc1ccc(Sc2ccccc2CNC2=NCCN2)cc1,train,16,0,1,126706
pos,POS-C031360,Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1,train,13,0,1,479467
pos,POS-C031362,Fc1ccc2c(C3CCNCC3)noc2c1,train,8,0,1,25330
pos,POS-C031363,Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1,train,8,0,1,279719
pos,POS-C031367,Fc1ccc2ncnc(N[C@@H]3C[C@H]3C(F)(F)F)c2c1,train,8,0,1,35199
pos,POS-C031368,Fc1cccc(-c2nn3c(-c4cc5ccccc5[nH]4)nnc3s2)c1,train,5,0,1,155748
pos,POS-C031369,Fc1cccc(-c2nnc(C(c3cccc(Cl)c3)N3CCN(c4ccccn4)CC3)o2)c1,train,5,0,1,493518
pos,POS-C031370,Fc1cccc(-c2noc(-c3ccc(N4CCN(CCOc5ccc(Cl)cc5)CC4)nc3)n2)c1,train,5,0,1,374791
pos,POS-C031371,Fc1cccc(-c2noc(-c3cccnc3NC3CCCC3)n2)c1,train,5,0,1,206560
pos,POS-C031373,Fc1cccc(Cl)c1CCc1noc(CC2CCCO2)n1,train,5,0,1,91947
pos,POS-C031374,Fc1cccc(Cl)c1CN1CCN(c2cnsn2)CC1,train,8,0,1,41197
pos,POS-C031377,Fc1cccc(Cn2cc(-c3noc(C4CCCC4)n3)nn2)c1,train,8,0,1,126746
pos,POS-C031378,Fc1cccc(F)c1-c1ccc(N2CCC(c3ncc[nH]3)CC2)nn1,train,5,0,1,528617
pos,POS-C031380,Fc1cccc(F)c1CNc1ncnc2c1ncn2C1CC1,train,16,0,2,85480
pos,POS-C031381,Fc1cccc(F)c1Nc1nc(-c2ccoc2)cs1,train,16,0,2,54254
pos,POS-C031382,Fc1cccc(Nc2nc(Nc3ccccc3F)nc(N3CCOCC3)n2)c1,train,4,0,1,478429
pos,POS-C031384,Fc1cccc2c1CN(c1ncnc3[nH]ncc13)CC2,train,6,0,1,57895
pos,POS-C031385,Fc1cccc2oc(N3CCCCC3c3nc4ccccc4[nH]3)nc12,train,5,0,1,478133
pos,POS-C031387,Fc1ccccc1-c1nc(-c2cccnc2)ncc1-c1nnnn1-c1ccccc1,train,8,0,1,544315
pos,POS-C031388,Fc1ccccc1-c1nc(-c2ccnc(N3CCCC3)c2)no1,train,6,0,1,162012
pos,POS-C031389,Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1,train,6,0,1,550057
pos,POS-C031391,Fc1ccccc1-c1nnc(CCc2nc(-c3ccccn3)no2)o1,train,8,0,1,521586
pos,POS-C031392,Fc1ccccc1-c1noc(-c2cncnc2N2CCCCC2)n1,train,8,0,1,164384
pos,POS-C031393,Fc1ccccc1-c1noc(-c2cncnc2NCc2ccccc2Br)n1,train,5,0,1,477571
pos,POS-C031394,Fc1ccccc1-c1oncc1-c1nnnn1-c1ccccc1,train,8,0,1,116011
pos,POS-C031396,Fc1ccccc1CCNCc1cccc(Oc2ncccn2)c1,train,16,0,2,245535
pos,POS-C031397,Fc1ccccc1CN1CCCC(c2nc3ccccc3o2)C1,train,8,0,1,248712
pos,POS-C031399,Fc1ccccc1COc1ccc(Cl)cc1CNC1CC1,train,8,0,1,166094
pos,POS-C031402,Fc1ccccc1COc1ccccc1CNCC1CCNCC1,train,8,0,1,294491
pos,POS-C031405,Fc1ccccc1Cc1nnc2sc(-c3cccnc3)nn12,train,5,0,1,81189
pos,POS-C031406,Fc1ccccc1N1CCN(Cc2csc(C3CC3)n2)CC1,train,8,0,1,179455
pos,POS-C031407,Fc1ccccc1N1CCN(c2cc(C(F)(F)F)ccn2)CC1,train,8,0,1,123366
pos,POS-C031408,Fc1ccccc1N1CCN(c2ncc3c(n2)CCN(Cc2ccc4c(c2)OCCO4)C3)CC1,train,8,0,1,386195
pos,POS-C031409,Fc1ccccc1NC(=S)NCCc1c[nH]c2ccccc12,train,8,0,1,164296
pos,POS-C031410,Fc1ccccc1Nc1nc2nonc2nc1Nc1ccccc1F,train,4,0,1,115908
pos,POS-C031412,Fc1ccccc1OCCSc1nnnn1-c1ccccc1,train,8,0,1,512440
pos,POS-C031415,Fc1cnc(N2CCC(COc3cccc(C(F)(F)F)n3)C2)nc1,train,4,0,1,512820
pos,POS-C031416,Fc1cnc(N2CCN(Cc3csc(C4CC4)n3)CC2)nc1,train,5,0,1,98933
pos,POS-C031417,Fc1cnc(N2CCN(c3cnc4ccccc4n3)CC2)nc1,train,8,0,1,123766
pos,POS-C031418,Fc1cnc(N2CCN(c3nc4cnccc4s3)CC2)nc1,train,6,0,1,59483
pos,POS-C031419,Fc1cnc(N2CCN(c3ncnc4ccc(F)cc34)CC2)nc1,train,8,0,1,120381
pos,POS-C031420,Fc1cnc(N2CCN(c3ncnc4nc[nH]c34)CC2)nc1,train,5,0,1,40229
pos,POS-C031423,Fc1cnc(OC2CCN(Cc3ccc(Cl)s3)CC2)nc1,train,8,0,1,62906
pos,POS-C031424,Fc1cnc(OC2CCN(c3ccc4ccccc4n3)CC2)nc1,train,8,0,1,206578
pos,POS-C031425,Fc1cnc(OC2CCN(c3nccn4nccc34)CC2)nc1,train,8,0,1,90239
pos,POS-C031426,Fc1cnc(OC2CCN(c3ncnc4ncccc34)CC2)nc1,train,5,0,1,123774
pos,POS-C031428,Fc1cncnc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,train,8,0,1,36078
pos,POS-C031429,Fc1cncnc1N1CCC(COc2cc(C3CCC3)ncn2)CC1,train,8,0,1,224116
pos,POS-C031430,Fc1cncnc1N1CCN(c2cc(C3CC3)ncn2)CC1,train,8,0,1,95944
pos,POS-C031431,Fc1cncnc1N1CCN(c2ccc(C(F)(F)F)nn2)CC1,train,8,0,1,38255
pos,POS-C031432,Fc1cncnc1NC1CN(c2cc(C(F)(F)F)ccn2)C1,train,8,0,1,36964
pos,POS-C031433,Ic1cc(-c2ccccc2)ncn1,train,5,0,1,7109
pos,POS-C031434,Ic1ccc(-c2nc3ncccc3o2)cc1,train,6,0,1,34448
pos,POS-C031436,Ic1ccc(OCc2cccnc2)cc1,train,8,0,1,21920
pos,POS-C031437,Ic1ccc2nc(-c3ccccc3)cn2c1,train,5,0,1,54910
pos,POS-C031440,Ic1nn(C2CCCCO2)c2cccnc12,train,10,0,2,12932
pos,POS-C031441,Ic1nn(Cc2ccccc2)c2ccccc12,train,5,0,1,56547
pos,POS-C031443,N#C/C(=C/c1cc(Cl)cc(Cl)c1)c1cccnc1,train,6,0,1,80172
pos,POS-C031444,N#C/C(=C1/SCC(c2ccccc2Cl)S1)n1ccnc1,train,5,0,1,55279
pos,POS-C031445,N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1,train,16,0,1,80454
pos,POS-C031446,N#C/C(=C1\SCC(c2ccccc2Cl)S1)n1ccnc1,train,5,0,1,55274
pos,POS-C031448,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1,train,5,0,1,246238
pos,POS-C031449,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCc1ccccc1,train,5,0,1,159595
pos,POS-C031450,N#C/C(=C\c1cccnc1)c1c[nH]c2ccccc12,train,5,0,1,116620
pos,POS-C031451,N#CC(CCCN1CCN(/N=C/c2cccnc2)CC1)(c1ccccc1)c1ccccc1,train,5,0,1,392773
pos,POS-C031452,N#CC(c1ccccc1)(c1ccccc1)[C@@H]1CCNC1,train,8,0,1,209853
pos,POS-C031453,N#CC(c1ccnc(NCCc2cccnc2)n1)c1nc2ccccc2s1,train,24,0,1,275826
pos,POS-C031454,N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1,train,5,0,1,375183
pos,POS-C031455,N#CC1(CC(=O)N2CCC(Nc3ccccc3)C2)CC1,train,8,0,1,137652
pos,POS-C031456,N#CC1(CC(=O)Nc2ccn(-c3ccccc3Cl)n2)CC1,train,5,0,1,512321
pos,POS-C031457,N#CC1(CCCN2C(=O)NC3(CCOc4ccccc43)C2=O)CCOCC1,train,5,0,1,289907
pos,POS-C031458,N#CC1C(=O)NC(N2CCN(c3ccccc3F)CC2)=NC12CCCC2,train,5,0,1,258551
pos,POS-C031459,N#CC1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2,train,5,0,1,277042
pos,POS-C031460,N#CC1CCC(N2CCN(C(=O)COc3ccc(F)cc3)CC2)C1,train,8,0,1,223855
pos,POS-C031462,N#CC1CCN(c2nc3ccc(C(F)(F)F)cc3s2)CC1,train,6,0,1,57703
pos,POS-C031464,N#CCC(=O)N(C(=O)Nc1ccc(I)cc1F)C1CC1,train,13,0,2,36990
pos,POS-C031466,N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1,train,12,0,1,383801
pos,POS-C031467,N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1,train,6,0,1,494137
pos,POS-C031468,N#CCCCNC(=O)[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F,train,5,0,1,89732
pos,POS-C031469,N#CCCCSC(=N)N,train,5,0,1,427864
pos,POS-C031470,N#CCCN(CC1COc2ccccc2O1)C(=O)c1ccccc1,train,8,0,1,246341
pos,POS-C031471,N#CCCN(Cc1ccccc1)C(=O)C1CCCCC1C(=O)O,train,10,0,1,224411
pos,POS-C031475,N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,train,10,0,1,351485
pos,POS-C031476,N#CCNC(=O)c1nn2c(c1Br)NC(c1ccccc1)CC2C(F)(F)F,train,8,0,1,118246
pos,POS-C031477,N#CCOc1coc(CN2CCN(c3ccccc3)CC2)cc1=O,train,8,0,1,213760
pos,POS-C031479,N#CCSc1nc2ccccc2c(=O)n1CC1CCCCC1,train,5,0,1,176665
pos,POS-C031480,N#CCSc1nc2ccccc2c2nc(-c3ccccc3)nn12,train,5,0,1,156261
pos,POS-C031482,N#CC[C@@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,train,16,0,1,173008
pos,POS-C031483,N#CC[C@@H]1CN(C(=O)OCc2ccccc2)CCN1,train,5,0,1,68768
pos,POS-C031485,N#CC[C@H](C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,train,27,0,1,173016
pos,POS-C031487,N#CC[C@H]1CNCCN1C(=O)OCc1ccccc1,train,5,0,1,68773
pos,POS-C031488,N#CCc1ccc(OCc2cccc(NC(=O)C3CCCC3)c2)cc1,train,5,0,1,313023
pos,POS-C031489,N#CCn1c(C(=O)N2CCCC2)cc2ccccc21,train,8,0,1,90348
pos,POS-C031490,N#CCn1nc(-c2ccccc2Cl)c2c1-c1ccccc1C2,train,13,0,1,198280
pos,POS-C031491,N#CN1CC[C@H](C(=O)Nc2ncc(N3CCOCC3)s2)C1,train,8,0,1,47449
pos,POS-C031492,N#CNC(=NCCCCCCOc1ccc(Cl)cc1)Nc1ccncc1,train,8,0,1,258115
pos,POS-C031496,N#C[C@@]1(c2ccc3c(N)ncnn23)O[C@H](CO)[C@@H](O)[C@H]1O,train,5,0,1,25699
pos,POS-C031498,N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)N1CCCC1C(=O)O,train,8,0,1,373561
pos,POS-C031500,N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)N/N=C/c2ccco2)c1=O,train,5,0,1,361699
pos,POS-C031501,N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)[nH]c1=O,train,8,0,1,198125
pos,POS-C031502,N#Cc1c(-c2ccccc2)nc2n[nH]c(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1,train,4,0,1,546633
pos,POS-C031503,N#Cc1c(-c2ccccc2Cl)c2c([nH]c1=O)-c1ccccc1OC2,train,5,0,1,238564
pos,POS-C031505,N#Cc1c(-c2cccs2)c2c([nH]c1=O)-c1ccccc1CC2,train,5,0,1,198479
pos,POS-C031506,N#Cc1c(-c2cccs2)nc(SCc2cccc(-c3nn[nH]n3)c2)[nH]c1=O,train,5,0,1,156276
pos,POS-C031507,N#Cc1c(/N=C/c2c[nH]c3ccccc23)sc2c1CCCC2,train,8,0,1,202249
pos,POS-C031508,N#Cc1c(/N=C/c2ccc(O)cc2O)sc2c1C1CCN2CC1,train,5,0,1,162172
pos,POS-C031512,N#Cc1c(N)nc(N2CCOCC2)nc1-c1ccc(Cl)cc1,train,8,0,1,87095
pos,POS-C031513,N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1,train,5,0,1,244108
pos,POS-C031514,N#Cc1c(N)nc2c(C(N)=O)c(Nc3ccccc3)sc2c1-c1ccccc1,train,5,0,1,303066
pos,POS-C031517,N#Cc1c(N2CCCC2)cc(-c2cccnc2)c2c1CCCS2,train,6,0,1,249971
pos,POS-C031518,N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12,train,5,0,1,185006
pos,POS-C031519,N#Cc1c(N2CCCCC2)cc(-c2ccc3c(c2)OCO3)oc1=O,train,5,0,1,204438
pos,POS-C031523,N#Cc1c(NC(=O)C2COc3ccccc3O2)sc2c1CCN(Cc1ccccc1)C2,train,8,0,1,363059
pos,POS-C031524,N#Cc1c(NC(=O)CN2CCC(NC(N)=O)C2)sc2c1CCCC2,train,8,0,1,520224
pos,POS-C031525,N#Cc1c(NC(=O)CN2CCCCC2)sc2c1CCCCC2,train,5,0,1,190765
pos,POS-C031526,N#Cc1c(NC(=O)Nc2cccc(Cl)c2)sc2c1CCCC2,train,5,0,1,120111
pos,POS-C031527,N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2,train,3,0,1,275612
pos,POS-C031528,N#Cc1c(NC(=O)c2ccccc2I)sc2c1CCCCC2,train,4,0,1,162107
pos,POS-C031530,N#Cc1c(OCc2ccccc2)cccc1OCc1ccccc1,train,5,0,1,304511
pos,POS-C031531,N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12,train,5,0,1,390562
pos,POS-C031532,N#Cc1c(SCC(N)=O)nc2c(c1-c1cccnc1)CCC2,train,5,0,1,121644
pos,POS-C031533,N#Cc1c2c(c3c(c1NC(=O)CSc1ncccn1)CCCC3)CCCC2,train,5,0,1,487076
pos,POS-C031534,N#Cc1c2n(c3c(=O)n(Cc4ccccc4Cl)cnc13)CCCC2,train,8,0,1,201511
pos,POS-C031535,N#Cc1c2nc3ccccc3nc2n2ccc(NC(=O)c3cccs3)cc12,train,2,0,1,273503
pos,POS-C031536,N#Cc1c[nH]c2[nH]c(N)nc(=O)c12,train,5,0,1,432641
pos,POS-C031537,N#Cc1c[nH]c2cc(OCc3ccccc3)c(OCc3ccccc3)cc2c1=O,train,13,0,1,361842
pos,POS-C031538,N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CCOCC1,train,8,0,1,386012
pos,POS-C031539,N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1,train,13,0,1,54403
pos,POS-C031540,N#Cc1cc(Br)cnc1N1CC(COc2cccnc2)C1,train,8,0,1,84989
pos,POS-C031541,N#Cc1cc(Br)cnc1N1CC(N2CCNC(=O)C2)C1,train,5,0,1,41088
pos,POS-C031544,N#Cc1cc(Cl)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1,train,5,0,1,155441
pos,POS-C031545,N#Cc1cc(Cl)ccc1N1CCC(C(=O)NCCc2ccccc2F)CC1,train,8,0,1,310068
pos,POS-C031546,N#Cc1cc(F)c(N2CCC([C@@H]3CC[C@H](C(=O)O)O3)CC2)c(F)c1,train,5,0,1,170527
pos,POS-C031547,N#Cc1cc(N2CC(Cn3cc(Br)cn3)C2)ccn1,train,8,0,1,37750
pos,POS-C031548,N#Cc1cc(N2CC(Cn3cc(Cl)cn3)C2)nc2ccccc12,train,8,0,1,158938
pos,POS-C031549,N#Cc1cc(N2CC(N3CC4CCCC4C3)C2)nc2ccccc12,train,8,0,1,287483
pos,POS-C031552,N#Cc1cc(N2CCC(Oc3ccncc3Br)C2)ccn1,train,8,0,1,84997
pos,POS-C031554,N#Cc1cc2c(nc1N1CC(N3CC4CCCC4C3)C1)CCC2,train,8,0,1,535674
pos,POS-C031555,N#Cc1cc2c(nc1N1CC(Oc3ccnc(C(F)(F)F)c3)C1)CCCC2,train,8,0,1,532981
pos,POS-C031556,N#Cc1cc2c(nc1N1CC3CN(S(=O)(=O)Cc4ccccc4)CC3C1)CCOC2,train,5,0,1,338237
pos,POS-C031557,N#Cc1cc2c(nc1SCC(=O)NCC(=O)O)CCCCC2,train,13,0,2,96733
pos,POS-C031558,N#Cc1cc2c(nc1SCC(=O)Nc1cc(Cl)ccc1Cl)C1CCN2CC1,train,5,0,1,240876
pos,POS-C031560,N#Cc1cc2c(nc1SCc1ccc(Cl)nc1)CCCCC2,train,5,0,1,163485
pos,POS-C031563,N#Cc1cc2ccccc2nc1N1CCC(O)CC1,train,8,0,1,90361
pos,POS-C031566,N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)cc1,train,5,0,1,200688
pos,POS-C031567,N#Cc1ccc(-c2cccs2)nc1SCc1ccccn1,train,8,0,1,116674
pos,POS-C031568,N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1,train,8,0,1,273809
pos,POS-C031569,N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1,train,8,0,1,550112
pos,POS-C031570,N#Cc1ccc(-c2csc(NN=C3CCCC3)n2)cc1,train,5,0,1,88629
pos,POS-C031571,N#Cc1ccc(-c2nc(-c3ccc4c(c3)ncn4CCN3CCCCC3)no2)cc1,train,8,0,1,351445
pos,POS-C031572,N#Cc1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)c(F)c1,train,5,0,1,478148
pos,POS-C031573,N#Cc1ccc(C(=O)NC2CCN(CC(F)F)CC2)[nH]1,train,8,0,1,45059
pos,POS-C031579,N#Cc1ccc(C2CCCc3cncn32)cc1,train,23,0,1,59497
pos,POS-C031581,N#Cc1ccc(C=Nc2ccccc2C(=O)Nc2ccccc2)cc1,train,7,0,1,302930
pos,POS-C031582,N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,train,8,0,1,539429
pos,POS-C031583,N#Cc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)c(F)c1,train,8,0,1,245572
pos,POS-C031584,N#Cc1ccc(CN2CCC(N3CCN(c4cccc(C(F)(F)F)n4)CC3)CC2)s1,train,7,0,1,542562
pos,POS-C031585,N#Cc1ccc(CN2CCC(NC(=O)CC3NC(=O)c4ccccc4NC3=O)CC2)cc1,train,8,0,1,366649
pos,POS-C031586,N#Cc1ccc(CN2CCCC(COc3ccncc3)C2)cc1,train,8,0,1,255669
pos,POS-C031587,N#Cc1ccc(CN2CCCC2c2nc(-c3ccccc3)n[nH]2)cc1,train,8,0,1,280539
pos,POS-C031589,N#Cc1ccc(CN2CCN(c3ccccc3F)CC2)c(F)c1,train,8,0,1,205991
pos,POS-C031590,N#Cc1ccc(CN2CCN(c3nc4ccccc4s3)CC2)cc1,train,8,0,1,247358
pos,POS-C031593,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,4,0,1,374786
pos,POS-C031594,N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1,train,8,0,1,408588
pos,POS-C031595,N#Cc1ccc(CSc2nc(=O)cc(-c3ccccc3)[nH]2)cc1,train,10,0,1,199292
pos,POS-C031596,N#Cc1ccc(Cl)c(C(=O)Nc2cnn(-c3ncccn3)c2)c1,train,5,0,1,115594
pos,POS-C031597,N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1,train,5,0,1,489093
pos,POS-C031598,N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1,train,18,0,1,331116
pos,POS-C031599,N#Cc1ccc(F)c(CSc2nc(O)cc(=O)n2C2CCCC2)c1,train,5,0,1,522607
pos,POS-C031600,N#Cc1ccc(N2CC(Cn3cc(Br)cn3)C2)nc1,train,5,0,1,37778
pos,POS-C031601,N#Cc1ccc(N2CC3CCN(S(=O)(=O)N4CCOCC4)C3C2)nc1,train,5,0,1,146836
pos,POS-C031602,N#Cc1ccc(N2CC3CCN(S(=O)(=O)c4ccccc4Cl)C3C2)nc1,train,8,0,1,205928
pos,POS-C031603,N#Cc1ccc(N2CC3CN(C(=O)c4ccccn4)CC3C2)nc1,train,8,0,1,528841
pos,POS-C031604,N#Cc1ccc(N2CC3CN(Cc4ccccc4)CC3C2)nc1,train,8,0,1,253466
pos,POS-C031605,N#Cc1ccc(N2CC3CN(S(=O)(=O)c4ccccc4Br)CC3C2)nc1,train,5,0,1,205532
pos,POS-C031606,N#Cc1ccc(N2CCC(C(=O)N(C3CC3)C3CCS(=O)(=O)C3)CC2)nc1,train,8,0,1,265564
pos,POS-C031608,N#Cc1ccc(N2CCC(NC(=O)NC3CC3)CC2)nc1,train,5,0,1,103665
pos,POS-C031610,N#Cc1ccc(N2CCCN(C(=O)c3ccn(-c4cccc(C(F)(F)F)c4)n3)CC2)cc1,train,5,0,1,348996
pos,POS-C031611,N#Cc1ccc(N2CCN(C(=O)C3CC3)CC2)nc1,train,5,0,1,66969
pos,POS-C031612,N#Cc1ccc(N2CCN(C(=O)Nc3nc(C4CC4)cs3)CC2)nc1,train,5,0,1,173446
pos,POS-C031613,N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN([C@H]4CCC(=O)NC4=O)C5=O)cc3)CC2)c(F)c1,train,8,0,1,410337
pos,POS-C031617,N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2n[nH]nc12,train,5,0,1,80405
pos,POS-C031619,N#Cc1ccc(NCc2cccc(Br)c2)cn1,train,5,0,1,35651
pos,POS-C031620,N#Cc1ccc(OC2CCN(C(=O)NC(c3ccccc3)C3CCC3)C2)nc1,train,5,0,1,338027
pos,POS-C031621,N#Cc1ccc(OCCNC2CC3(CCC3)Oc3ccccc32)cc1,train,5,0,1,313008
pos,POS-C031622,N#Cc1ccc(O[C@@H]2c3ccccc3C[C@H]2N2CCC[C@@H](N)C2)c(Cl)c1,train,10,0,1,312242
pos,POS-C031623,N#Cc1ccc(S(=O)(=O)N2CCn3nccc3C2)cc1,train,5,0,1,38840
pos,POS-C031624,N#Cc1ccc(S(=O)(=O)NC2CCc3nnnn3CC2)cc1,train,5,0,1,42567
pos,POS-C031625,N#Cc1ccc([C@H]2CCc3cncn32)c(F)c1,train,13,0,1,36104
pos,POS-C031627,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)O)cc5c4)CC3)c2c1,train,18,0,1,385404
pos,POS-C031629,N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3ccnc4ccccc34)CC1)C2,train,4,0,1,398818
pos,POS-C031631,N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,train,16,0,1,316048
pos,POS-C031632,N#Cc1ccc2ncnc(NC3CCC(N4CCOCC4)CC3)c2c1,train,5,0,1,262811
pos,POS-C031633,N#Cc1ccc2ncnc(NCCc3ccccc3)c2c1,train,8,0,1,159883
pos,POS-C031634,N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1,train,6,0,1,162679
pos,POS-C031635,N#Cc1cccc(-c2cn3c(n2)N(C(=O)c2ccoc2)CCC3)c1,train,5,0,1,200619
pos,POS-C031636,N#Cc1cccc(-n2ccc(-c3nc(-c4n[nH]c5ccccc45)no3)n2)c1,train,8,0,1,238584
pos,POS-C031637,N#Cc1cccc(C#N)c1-c1nc2c3ccccc3c3cc(Cl)ccc3c2[nH]1,train,6,0,1,347447
pos,POS-C031638,N#Cc1cccc(C(=O)N(CCc2cccs2)Cc2ccco2)c1,train,5,0,1,241598
pos,POS-C031639,N#Cc1cccc(C(=O)N2C3CCC2CC(n2cccn2)C3)c1,train,8,0,1,211517
pos,POS-C031641,N#Cc1cccc(C(=O)N2CC(n3cnc4ccccc43)C2)c1,train,8,0,1,200518
pos,POS-C031644,N#Cc1cccc(C(=O)NCCn2ccc(-c3cccs3)n2)c1,train,8,0,1,160180
pos,POS-C031646,N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1,train,5,0,1,491478
pos,POS-C031647,N#Cc1cccc(C(=O)Nc2cccc(-c3nn[nH]n3)c2)c1,train,5,0,1,81283
pos,POS-C031650,N#Cc1cccc(CN2CCC(COc3ncccn3)CC2)c1,train,5,0,1,218367
pos,POS-C031651,N#Cc1cccc(CN2CCC(Oc3ncc(Cl)cn3)CC2)c1,train,8,0,1,467489
pos,POS-C031653,N#Cc1cccc(CN2CCN(c3nc4ccccc4o3)CC2)c1,train,7,0,1,246920
pos,POS-C031656,N#Cc1cccc(N2CCC(Oc3ncc(-c4ccncc4)cn3)CC2)n1,train,5,0,1,278501
pos,POS-C031657,N#Cc1cccc(N2CCC(S(=O)(=O)c3ccccc3)CC2)n1,train,8,0,1,167420
pos,POS-C031658,N#Cc1cccc(N2CCC=C(c3ccncc3)C2)n1,train,5,0,1,121446
pos,POS-C031659,N#Cc1cccc(N2CCN(C(=O)C3CCCC3)CC2)n1,train,5,0,1,143250
pos,POS-C031660,N#Cc1cccc(N2CCN(c3cc(C4CCC4)ncn3)CC2)n1,train,8,0,1,219652
pos,POS-C031662,N#Cc1cccc(N2CCN(c3nsc4ccccc34)CC2)n1,train,5,0,1,162880
pos,POS-C031663,N#Cc1cccc(N2CCOC(C(=O)N3CCSCC3)C2)n1,train,8,0,1,100487
pos,POS-C031665,N#Cc1ccccc1-c1ccc(CN[C@@H]2CC(Cn3cccn3)C[C@H]2O)cc1,train,8,0,1,353637
pos,POS-C031668,N#Cc1ccccc1COc1ccc(/C=N/NC(=O)c2cc3ccccc3o2)cc1,train,5,0,1,361661
pos,POS-C031671,N#Cc1ccccc1Cn1nc(-c2cccs2)n(C2CC2)c1=O,train,5,0,1,160220
pos,POS-C031672,N#Cc1ccccc1Cn1nc(C2CC2)n(-c2ccccc2)c1=O,train,8,0,1,241963
pos,POS-C031673,N#Cc1ccccc1N1CCN(c2ncnc3[nH]ccc23)CC1,train,8,0,1,165661
pos,POS-C031674,N#Cc1ccccc1NC(=O)c1ccc(OCC2CCCO2)cc1,train,8,0,1,246410
pos,POS-C031675,N#Cc1ccccc1OCC(=O)N/N=C/c1ccc(I)o1,train,5,0,1,55576
pos,POS-C031676,N#Cc1ccccc1S(=O)(=O)NCCc1cccc(C(=O)O)c1,train,5,0,1,515934
pos,POS-C031678,N#Cc1cccnc1N1CCCC1C1CCCOC1,train,8,0,1,459023
pos,POS-C031679,N#Cc1cccnc1N1CCN(C(=O)NCC2CCC2)CC1,train,5,0,1,146357
pos,POS-C031681,N#Cc1cccnc1N1CCN(c2ccc(-c3ccco3)nn2)CC1,train,8,0,1,205035
pos,POS-C031683,N#Cc1cccnc1NCCc1ccc(Br)cc1,train,13,0,2,56957
pos,POS-C031684,N#Cc1cccnc1OC1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1,train,5,0,1,354852
pos,POS-C031685,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,train,5,0,1,397472
pos,POS-C031686,N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,train,13,0,1,397477
pos,POS-C031687,N#Cc1ccnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)c1,train,5,0,1,478287
pos,POS-C031689,N#Cc1ccnc(N2CCC(n3nc(-c4ccccc4)ccc3=O)CC2)c1,train,8,0,1,307485
pos,POS-C031691,N#Cc1ccnc(N2CCN(S(=O)(=O)CC3CCCC3)CC2)c1,train,8,0,1,149204
pos,POS-C031694,N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1,train,5,0,1,355556
pos,POS-C031696,N#Cc1ccnc(OCC2CCCN(C(=O)c3cccc(-n4cccn4)c3)C2)c1,train,8,0,1,333022
pos,POS-C031698,N#Cc1ccnc(OCC2CCCN(Cc3nnc4n3CCC4)C2)c1,train,8,0,1,226327
pos,POS-C031699,N#Cc1ccnc(OCC2CCCN(c3ncc(F)cn3)C2)c1,train,5,0,1,126778
pos,POS-C031702,N#Cc1ccnc(OCC2CCN(Cc3cccnc3)CC2)c1,train,8,0,1,218382
pos,POS-C031703,N#Cc1ccnc(OCC2CCN(c3nc4ccccc4o3)CC2)c1,train,8,0,1,247105
pos,POS-C031704,N#Cc1ccncc1N1CCC(COc2ccc(C3CC3)nn2)C1,train,8,0,1,214747
pos,POS-C031706,N#Cc1ccsc1C(=O)Nc1ccc2nc(-c3ccco3)[nH]c2c1,train,8,0,1,155773
pos,POS-C031707,N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc[nH]c(=O)c12,train,5,0,1,24688
pos,POS-C031708,N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12,train,5,0,1,25704
pos,POS-C031710,N#Cc1cnc(N2CC(N3CC4CCCC4C3)C2)c(Cl)c1,train,5,0,1,136867
pos,POS-C031711,N#Cc1cnc(N2CC(n3nc(-c4ccccc4)ccc3=O)C2)c(Cl)c1,train,8,0,1,477642
pos,POS-C031712,N#Cc1cnc(N2CCC(C3(NC(=O)CCC4CCCO4)CC3)CC2)c(F)c1,train,8,0,1,543482
pos,POS-C031716,N#Cc1cnc(N2CCN(Cc3ccccc3)C(=O)C2)c(Cl)c1,train,5,0,1,161414
pos,POS-C031717,N#Cc1cnc(N2CCN(c3nc4ccccc4s3)CC2)c(Cl)c1,train,2,0,1,465779
pos,POS-C031720,N#Cc1cnc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)c(F)c1,train,8,0,1,130711
pos,POS-C031721,N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1,train,8,0,1,126288
pos,POS-C031723,N#Cc1cnc2c(F)cc(F)cc2c1N1CCCC1,train,8,0,1,56355
pos,POS-C031724,N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(F)cc2)CC1,train,8,0,1,489053
pos,POS-C031727,N#Cc1cncc(N2CCCC(c3ccncc3)C2)n1,train,8,0,1,91194
pos,POS-C031728,N#Cc1cncnc1N1CCC([C@@H]2CC[C@H](C(=O)O)O2)CC1,train,8,0,1,100554
pos,POS-C031730,N#Cc1cnn(-c2nc(N3CCc4ccccc4C3)nc(N3CCc4ccccc4C3)n2)c1N,train,6,0,1,375272
pos,POS-C031731,N#Cc1nc(-c2cccc3ccccc23)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,train,5,0,1,383717
pos,POS-C031732,N#Cc1nc(-c2cccc3ccccc23)oc1NCCc1ccccc1,train,5,0,1,328724
pos,POS-C031733,N#Cc1nc(-c2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2,train,4,0,1,328156
pos,POS-C031734,N#Cc1nc(-c2ccccc2Cl)oc1NC1CCCCC1,train,5,0,1,125482
pos,POS-C031735,N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1,train,5,0,1,239961
pos,POS-C031736,N#Cc1nc(C2CC2c2ccccc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,train,5,0,1,494900
pos,POS-C031737,N#Cc1nc(C2CC2c2ccccc2)oc1NCCc1ccccc1,train,5,0,1,306879
pos,POS-C031739,N#Cc1nc(COc2ccccc2)oc1NCCCn1ccnc1,train,8,0,1,168934
pos,POS-C031741,N#Cc1nc(Cc2cccc3ccccc23)oc1NCC(c1ccccc1)N1CCOCC1,train,5,0,1,496744
pos,POS-C031742,N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2,train,8,0,1,347950
pos,POS-C031746,N#Cc1ncccc1N1C2CCC1CC(n1cc(Cl)cn1)C2,train,10,0,2,125807
pos,POS-C031747,N#Cc1ncccc1N1CC(Oc2ccnc(C(F)(F)F)c2)C1,train,8,0,1,511989
pos,POS-C031748,N#Cc1ncccc1N1CCC(N2CCc3sccc3C2)CC1,train,5,0,1,219634
pos,POS-C031750,N#Cc1nccnc1N1CCC(COc2ccncc2Cl)CC1,train,5,0,1,125860
pos,POS-C031752,N#Cc1nccnc1N1CCCC(c2nc3ccccc3o2)C1,train,8,0,1,162727
pos,POS-C031753,N#Cc1nccnc1N1CCCN(S(=O)(=O)C2CC2)CC1,train,5,0,1,47492
pos,POS-C031755,N#Cc1nccnc1OC1CCCN(C(=O)Cn2cccc2)C1,train,8,0,1,131893
pos,POS-C031756,N#Cc1nccnc1OC1CCCN(C(=O)NCCCc2ccccc2)C1,train,8,0,1,290562
pos,POS-C031757,N#Cc1nccnc1OC1CCCN(C(=O)c2ccc(C(F)(F)F)nc2)C1,train,8,0,1,159353
pos,POS-C031758,N#Cc1nccnc1OC1CCN(C(=O)Cc2ccc(Cl)cc2)C1,train,5,0,1,161457
pos,POS-C031759,N#Cc1nccnc1OC1CCN(C(=O)NC2CCCC2)C1,train,13,0,1,103840
pos,POS-C031760,N#Cc1nccnc1OC1CCN(C(=O)c2nccc3ccccc23)C1,train,8,0,1,240624
pos,POS-C031761,N#Cc1sc2nc(N3CCOCC3)c3c(c2c1N)CCCC3,train,5,0,1,518185
pos,POS-C031762,N#Cc1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N,train,6,0,1,238783
pos,POS-C031763,N/C(=N\N=C\c1ccc(Cl)cc1)N/N=C/c1ccc(Cl)cc1,train,8,0,1,85089
pos,POS-C031764,N/C(=N\OCC(O)CN1CCCCC1)c1cccnc1,train,8,0,1,78087
pos,POS-C031765,N/C=C1\Cc2ccccc2C1=O,train,5,0,1,9588
pos,POS-C031766,N=C(N)SCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1,train,8,0,1,131036
pos,POS-C031767,N=C(N)c1cc2ccc(OC(=O)c3cccs3)cc2s1,train,8,0,1,55612
pos,POS-C031768,N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc1,train,5,0,1,124593
pos,POS-C031770,N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1,train,10,0,1,265210
pos,POS-C031772,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,train,3,0,1,384323
pos,POS-C031773,N=C(N)c1cccc2c1CC/C2=N\N=C(N)N,train,5,0,1,16088
pos,POS-C031774,N=C(N)c1ccccc1,train,5,0,1,433717
pos,POS-C031776,N=C1/C(=C\c2coc3ccccc3c2=O)C(=O)N=C2SC(c3ccncc3)=NN12,train,8,0,1,273490
pos,POS-C031777,N=C1CCCN1Cc1nc(O)nc(O)c1Cl,train,18,0,1,439924
pos,POS-C031778,N=S1(=O)CCC2(CC1)CN(C(=O)c1ccc3ccncc3c1)CCO2,train,5,0,1,221442
pos,POS-C031779,N=S1(=O)CCC2(CC1)CNCCO2,train,8,0,1,558681
pos,POS-C031780,N=S1(=O)CCCC2(CCCN2C(=O)c2cccc(C3CCC3)c2)C1,train,16,0,1,268250
pos,POS-C031781,N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1C1CCC(O)CC1,train,8,0,1,408614
pos,POS-C031782,N=c1cc2oc3cc(N)ccc3nc-2c2ccccc12,train,8,0,1,116625
pos,POS-C031783,N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1,train,8,0,1,481243
pos,POS-C031784,N=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12,train,16,0,1,440219
pos,POS-C031786,NC(=NC(=O)c1nc(Cl)c(N)nc1N)Nc1ccccc1,train,8,0,1,23532
pos,POS-C031787,NC(=NCCCCCCN=C(N)/N=C(\N)Nc1ccc(Cl)cc1)/N=C(\N)Nc1ccc(Cl)cc1,train,10,0,1,546369
pos,POS-C031788,NC(=NCC[C@H](N)C(=O)O)NO,train,5,0,1,500627
pos,POS-C031789,NC(=NCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N,train,13,0,1,41294
pos,POS-C031792,NC(=O)C(Cc1ccccc1)NC(=O)CCC1CCNC1,train,8,0,1,150367
pos,POS-C031793,NC(=O)C(O)C(Cc1ccccc1)NC(=O)OC1CCCC1,train,5,0,1,148577
pos,POS-C031794,NC(=O)C(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,train,5,0,1,300598
pos,POS-C031796,NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,train,7,0,1,398792
pos,POS-C031797,NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1,train,22,0,1,398776
pos,POS-C031798,NC(=O)C1(CNC(=O)C(F)(F)c2c(F)cccc2F)CCCC1,train,5,0,1,92742
pos,POS-C031799,NC(=O)C1(CNC(=O)c2cccc(NC(=O)c3ccc(F)cc3)c2)CCOCC1,train,8,0,1,312794
pos,POS-C031801,NC(=O)C1(F)CCN(c2ncnc(-c3ccccc3)c2F)C1,train,6,0,1,512784
pos,POS-C031802,NC(=O)C1(F)CCN(c2ncnc3c2ncn3CC2CCCO2)C1,train,7,0,1,102583
pos,POS-C031804,NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4cccnc4c3[nH]2)CC1,train,5,0,1,492968
pos,POS-C031805,NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,train,16,0,1,325701
pos,POS-C031806,NC(=O)C1(N2CCCCC2)CCN(Cc2ccccc2)CC1,train,8,0,1,531955
pos,POS-C031808,NC(=O)C1(NC(=O)Cn2ccc3ccc(Cl)cc32)CCCCC1,train,5,0,1,178405
pos,POS-C031810,NC(=O)C1(NC(=O)c2cc(C3CC3)no2)CCCCC1,train,5,0,1,73634
pos,POS-C031811,NC(=O)C1(NC(=O)c2ccc(Cl)c3ncccc23)CCCCC1,train,8,0,1,523463
pos,POS-C031813,NC(=O)C1(NC(=O)c2cnn(-c3ccc(Cl)cc3)n2)CCCCC1,train,5,0,1,133562
pos,POS-C031815,NC(=O)C1(O)CCCN(CC[S+]([O-])c2cc(Cl)ccc2Cl)C1,train,8,0,1,70775
pos,POS-C031817,NC(=O)C1(O)CCN(C(=O)C2(c3ccc(F)cc3F)CCC2)CC1,train,5,0,1,178900
pos,POS-C031819,NC(=O)C1(O)CCN(C(=O)COc2ccccc2F)CC1,train,5,0,1,68433
pos,POS-C031820,NC(=O)C1(O)CCN(C(=O)c2cc(-c3cccs3)on2)CC1,train,5,0,1,64314
pos,POS-C031821,NC(=O)C1(O)CCN(C(=O)c2cc3c(F)cccc3[nH]2)CC1,train,5,0,1,92879
pos,POS-C031824,NC(=O)C1(O)CCN(C(=O)c2scnc2C2CCCC2)CC1,train,8,0,1,108695
pos,POS-C031825,NC(=O)C1(O)CCN(c2ccnc(-c3ccccc3)n2)CC1,train,8,0,1,462659
pos,POS-C031827,NC(=O)C1(c2ccccc2)CCN(C(=O)COCC2CC2)CC1,train,8,0,1,230818
pos,POS-C031828,NC(=O)C1(c2ccccc2)CCN(C(=O)NC2CCN(c3ccc(Cl)c(F)c3)C2)CC1,train,8,0,1,355424
pos,POS-C031829,NC(=O)C1CC(C(=O)N2CCC(N3CCCC3)C2)=NN1c1ccc(F)cc1,train,8,0,1,263845
pos,POS-C031831,NC(=O)C1CCCCC1NC(=O)Cc1nsc2ccccc12,train,5,0,1,137897
pos,POS-C031832,NC(=O)C1CCCCN1C(=O)CCc1ccc2[nH]ccc2c1,train,5,0,1,183114
pos,POS-C031833,NC(=O)C1CCCCN1C(=O)Cn1cnc2c(c1=O)CCC2,train,8,0,1,106650
pos,POS-C031834,NC(=O)C1CCCN(C(=O)CCn2ccc3cc(Cl)ccc32)C1,train,5,0,1,178400
pos,POS-C031835,NC(=O)C1CCCN(C(=O)Cc2cc3c(ccc4ccccc43)o2)C1,train,5,0,1,538355
pos,POS-C031836,NC(=O)C1CCCN(C(=O)c2cc(C(F)(F)F)[nH]n2)C1,train,5,0,1,504422
pos,POS-C031837,NC(=O)C1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2Cl)C1,train,5,0,1,42932
pos,POS-C031838,NC(=O)C1CCCN(c2ccc(C(=O)N3CCC(c4cc5ccccc5[nH]4)CC3)cc2)C1,train,5,0,1,387226
pos,POS-C031839,NC(=O)C1CCCN(c2ccc(C(=O)NC3CCN(CCc4ccccc4)CC3)cc2)C1,train,7,0,1,388733
pos,POS-C031841,NC(=O)C1CCCN(c2ccc(C(=O)Nc3ccc(N4CCN(C(=O)C5CC5)CC4)nc3)cc2)C1,train,8,0,1,388330
pos,POS-C031842,NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,train,8,0,1,464172
pos,POS-C031843,NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c(Br)cccc3[nH]2)CC1,train,5,0,1,261140
pos,POS-C031846,NC(=O)C1CCCN1c1nc2c(C(F)(F)F)cccc2s1,train,8,0,1,38085
pos,POS-C031850,NC(=O)C1CCN(C(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1,train,8,0,1,255151
pos,POS-C031851,NC(=O)C1CCN(C(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)CC1,train,5,0,1,493139
pos,POS-C031852,NC(=O)C1CCN(C(=O)CCn2cnc3cc(S(=O)(=O)N4CCCC4)ccc32)CC1,train,5,0,1,298296
pos,POS-C031853,NC(=O)C1CCN(C(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)CC1,train,5,0,1,281145
pos,POS-C031854,NC(=O)C1CCN(C(=O)CSc2nnc(N)s2)CC1,train,5,0,1,503151
pos,POS-C031858,NC(=O)C1CCN(C(=O)c2ccc3[nH]ccc3c2)C1,train,5,0,1,63978
pos,POS-C031859,NC(=O)C1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)O)CC1,train,5,0,1,282590
pos,POS-C031861,NC(=O)C1CCN(C(c2cccc(Cl)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1,train,8,0,1,307899
pos,POS-C031862,NC(=O)C1CCN(C2CC(=O)N(Cc3ccccc3)C2=O)CC1,train,16,0,1,183346
pos,POS-C031863,NC(=O)C1CCN(C2CC(=O)N(c3cccc(F)c3)C2=O)CC1,train,8,0,1,517724
pos,POS-C031864,NC(=O)C1CCN(C2CC(=O)N(c3ccccc3Sc3ccccc3)C2=O)CC1,train,8,0,1,336197
pos,POS-C031865,NC(=O)C1CCN(CC(=O)N2N=CCC2c2ccccc2)CC1,train,5,0,1,188131
pos,POS-C031866,NC(=O)C1CCN(CC(=O)Nc2ccc(Br)cc2)CC1,train,5,0,1,70628
pos,POS-C031867,NC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,train,5,0,1,71928
pos,POS-C031869,NC(=O)C1CCN(c2ccccc2NC(=O)C2Cc3cc(F)ccc3O2)CC1,train,8,0,1,312716
pos,POS-C031870,NC(=O)C1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,train,7,0,1,516769
pos,POS-C031871,NC(=O)C1CCN(c2csc3ccc(Cl)cc3c2=O)CC1,train,4,0,1,89237
pos,POS-C031872,NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1,train,8,0,1,487680
pos,POS-C031873,NC(=O)C1CCN(c2nnc(-c3cccc(Br)c3)n2Cc2ccccc2)CC1,train,8,0,1,312079
pos,POS-C031875,NC(=O)C1CCS(=O)(=O)C12CN(C(=O)c1ccc(Cl)c(O)c1)C2,train,5,0,1,63026
pos,POS-C031876,NC(=O)C1CN(C(=O)NCC2(c3ccc(Cl)cc3)CCC2)CCO1,train,5,0,1,469891
pos,POS-C031877,NC(=O)C1CN(C(=O)NCCC(=O)N2CCCCCC2)CCO1,train,8,0,1,114930
pos,POS-C031878,NC(=O)C1CN(C(=O)Nc2ccc(N3CCOCC3)nc2)CCO1,train,8,0,1,460159
pos,POS-C031882,NC(=O)CC(Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O,train,8,0,1,36780
pos,POS-C031883,NC(=O)CC1CCN(C(=O)NC2CCN(C3CC3)CC2)CC1,train,8,0,1,465332
pos,POS-C031884,NC(=O)CC1CN(C(=O)C2(OCc3ccccc3)CCOCC2)C1,train,5,0,1,231170
pos,POS-C031886,NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,train,8,0,1,507458
pos,POS-C031887,NC(=O)CCN(Cc1ccccc1)C(=O)NC1CCCCC1,train,5,0,1,194376
pos,POS-C031888,NC(=O)CCN(Cc1ccccc1)C(=O)c1cn(C2CCNCC2)nn1,train,8,0,1,232451
pos,POS-C031889,NC(=O)CCN1CCN(CCOC2Cc3cc(Cl)ccc3Sc3ccccc32)CC1,train,8,0,1,357395
pos,POS-C031890,NC(=O)CCNC(=O)NC1CCC(c2ccccc2)CC1,train,5,0,1,150391
pos,POS-C031891,NC(=O)CCNC(=O)c1ccc(NC(=O)c2csc(Nc3ccccn3)n2)cc1,train,10,0,1,478665
pos,POS-C031892,NC(=O)CCNC(=O)c1ccc2nc(N)sc2c1,train,5,0,1,13643
pos,POS-C031894,NC(=O)CC[C@@H](N)C(=O)O,train,5,0,1,426794
pos,POS-C031895,NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O,train,4,0,1,422978
pos,POS-C031896,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,5,0,1,460309
pos,POS-C031897,NC(=O)CC[C@H](N)C(=O)O,train,5,0,1,426799
pos,POS-C031898,NC(=O)CN1C(=O)C(=O)C(=C(O)c2ccccc2)C1c1ccccc1F,train,5,0,1,240094
pos,POS-C031899,NC(=O)CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21,train,5,0,1,522431
pos,POS-C031901,NC(=O)CN1CC(O)CC1=O,train,10,0,1,557367
pos,POS-C031903,NC(=O)CN1CCC(COc2ncc(Br)cn2)CC1,train,5,0,1,30052
pos,POS-C031904,NC(=O)CN1CCC(Oc2nccc(C(F)(F)F)n2)CC1,train,8,0,1,27528
pos,POS-C031905,NC(=O)CN1CCCC(COc2ncccc2C(F)(F)F)C1,train,8,0,1,71093
pos,POS-C031907,NC(=O)CN1CCCN(C(=O)C2CCC(=O)N(Cc3ccccc3)C2c2ccccc2)CC1,train,8,0,1,551491
pos,POS-C031908,NC(=O)CN1CCN(C(=O)C2(c3ccccc3)CCCO2)CC1,train,8,0,1,190084
pos,POS-C031909,NC(=O)CN1CCN(C(=O)[C@@H]2C[C@H]2c2ccc(OC(F)(F)F)cc2)CC1,train,8,0,1,179019
pos,POS-C031910,NC(=O)CNCCS(=O)(=O)O,train,5,0,1,424557
pos,POS-C031912,NC(=O)COc1ccc(C(=O)NCc2ccnc(-n3ccnc3)c2)cc1,train,8,0,1,207976
pos,POS-C031914,NC(=O)COc1ccc(NC(=O)c2cc(C3CC3)[nH]c(=O)c2)cc1,train,8,0,1,168086
pos,POS-C031915,NC(=O)COc1cccc(CNC(=O)N2CCCC2C(=O)NC2CC2)c1,train,5,0,1,231955
pos,POS-C031919,NC(=O)CSc1nnc(-c2ccco2)n1C1CCCCC1,train,8,0,1,72192
pos,POS-C031921,NC(=O)C[C@@H]1CN(C(=O)NCC2(c3cccc(Br)c3)CC2)C[C@H]1O,train,5,0,1,185820
pos,POS-C031922,NC(=O)C[C@H](N)C(=O)O,train,5,0,1,424857
pos,POS-C031926,NC(=O)C[C@H](Nc1nc2c(cnn2-c2ccccc2)c(=O)[nH]1)c1ccccc1,train,5,0,1,278535
pos,POS-C031927,NC(=O)Cc1c[nH]c2ccccc12,train,5,0,1,502673
pos,POS-C031928,NC(=O)Cc1ccc(NC(=O)C2CCCC(C(=O)O)C2)cc1,train,5,0,1,142807
pos,POS-C031929,NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N,train,8,0,1,87886
pos,POS-C031930,NC(=O)Cn1c(CNC(=O)c2ccccc2)nc2ccccc21,train,8,0,1,467097
pos,POS-C031935,NC(=O)N1CCCN(C(=O)c2ccn(-c3ccc(Cl)cc3)n2)CC1,train,5,0,1,133567
pos,POS-C031937,NC(=O)N1CCc2cc(NC(=O)c3cc(N4CCNC4=O)ccc3Cl)ccc21,train,5,0,1,533237
pos,POS-C031940,NC(=O)N1c2ccccc2C=Cc2ccccc21,train,13,0,1,83902
pos,POS-C031942,NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21,train,7,0,1,87872
pos,POS-C031943,NC(=O)NC(=O)CCN1CCN(C(=O)c2ccsc2)CC1,train,5,0,1,452338
pos,POS-C031945,NC(=O)NC(=O)c1cccc(NC(=O)CN2CCCNC2=O)c1,train,5,0,1,454555
pos,POS-C031946,NC(=O)NC(CC(=O)N1CCC(N2CCCC2)C1)c1cccs1,train,8,0,1,521146
pos,POS-C031948,NC(=O)NC1(C(=O)N2CCC(c3ccc(O)cc3)CC2)CC1,train,5,0,1,145434
pos,POS-C031949,NC(=O)NC1CCN(C(=O)c2ccccc2[S+]([O-])C(F)(F)F)C1,train,5,0,1,41519
pos,POS-C031950,NC(=O)NC1CCN(Cc2nc(-c3ccc4c(c3)OCO4)no2)C1,train,5,0,1,97468
pos,POS-C031952,NC(=O)NCC1CCCN(C(=O)NCCc2ccccc2C(F)(F)F)C1,train,8,0,1,189575
pos,POS-C031953,NC(=O)NCC1CCCN(C(=O)NCc2ccccc2Oc2ccccc2)C1,train,8,0,1,321986
pos,POS-C031954,NC(=O)NCCC(=O)N1CCN(C2CCCC2)CC1,train,5,0,1,53699
pos,POS-C031955,NC(=O)NCCC(=O)O,train,5,0,1,424842
pos,POS-C031956,NC(=O)NCCCC(N)C(=O)O,train,5,0,1,428991
pos,POS-C031957,NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,train,5,0,1,455018
pos,POS-C031959,NC(=O)NCCC[C@@H](NC(=O)CCn1ccc2c(Br)cccc21)C(=O)O,train,5,0,1,182024
pos,POS-C031960,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)O,train,5,0,1,173792
pos,POS-C031961,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,train,8,0,1,469587
pos,POS-C031964,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,train,5,0,1,356314
pos,POS-C031965,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,8,0,1,356319
pos,POS-C031966,NC(=O)NCCC[C@@H](NC(=O)Cn1ccc2ccccc21)C(=O)O,train,5,0,1,144175
pos,POS-C031967,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(=O)O,train,8,0,1,332487
pos,POS-C031968,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)C(=O)O,train,8,0,1,332698
pos,POS-C031969,NC(=O)NCCC[C@@H](NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O,train,8,0,1,489800
pos,POS-C031970,NC(=O)NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,train,5,0,1,144459
pos,POS-C031971,NC(=O)NCCC[C@H](NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,5,0,1,140377
pos,POS-C031972,NC(=O)NCc1ccc(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)cc1,train,5,0,1,318375
pos,POS-C031973,NC(=O)NCc1ccccc1,train,5,0,1,434832
pos,POS-C031974,NC(=O)N[C@@H](CCC(=O)O)C(=O)O,train,10,0,1,428524
pos,POS-C031975,NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)N[C@H]1CCCNC1,train,5,0,1,174977
pos,POS-C031976,NC(=O)Nc1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccc(F)cc3)o2)cc1,train,5,0,1,361977
pos,POS-C031977,NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O,train,5,0,1,21865
pos,POS-C031979,NC(=O)[C@@H](CC1CC1)[C@@H](CCC(F)(F)F)C(=O)N[C@H]1N=C(c2ccccc2)c2cccc(F)c2NC1=O,train,5,0,1,384991
pos,POS-C031980,NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12,train,5,0,1,14300
pos,POS-C031982,NC(=O)[C@@H]1CCCN1C(=O)Cc1coc2c(Cl)c(Cl)ccc12,train,5,0,1,86763
pos,POS-C031983,NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1,train,5,0,1,464149
pos,POS-C031985,NC(=O)[C@@H]1CC[C@H](c2ccc(OCc3ccccc3F)cc2)N1,train,8,0,1,213088
pos,POS-C031986,NC(=O)[C@@H]1CC[C@H]2CN1C(=O)N2OCc1ccccc1,train,5,0,1,69009
pos,POS-C031988,NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1cccc(-n2nnnc2N)c1,train,5,0,1,528918
pos,POS-C031989,NC(=O)[C@H](CCCN=C(N)CCl)NC(=O)c1ccccc1,train,5,0,1,72988
pos,POS-C031990,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,train,4,0,1,554822
pos,POS-C031991,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C12CC3CC(CC(C3)C1)C2,train,16,0,1,389609
pos,POS-C031994,NC(=O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1,train,5,0,1,455064
pos,POS-C031997,NC(=O)[C@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1,train,5,0,1,68999
pos,POS-C031998,NC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc3c(c2)OCO3)N1,train,8,0,1,243735
pos,POS-C031999,NC(=O)[C@](O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F,train,6,0,1,303506
pos,POS-C032000,NC(=O)c1c(F)cccc1N1CCC(Cc2ccccc2)CC1,train,8,0,1,255192
pos,POS-C032001,NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2,train,5,0,1,45457
pos,POS-C032002,NC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCN(Cc1ccccc1)C2,train,8,0,1,342038
pos,POS-C032003,NC(=O)c1c(NC(=O)C2CCCN(C(=O)c3cc(F)cc(F)c3)C2)sc2c1CCCC2,train,5,0,1,335551
pos,POS-C032004,NC(=O)c1c(NC(=O)CCC2CCCC2)sc2c1CCCC2,train,5,0,1,192396
pos,POS-C032006,NC(=O)c1c(NC(=O)Cc2ccc(F)cc2)sc2c1CCCC2,train,5,0,1,523066
pos,POS-C032008,NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1N,train,10,0,2,19760
pos,POS-C032011,NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3C(=O)CCC3=O)cc2n1,train,5,0,1,303544
pos,POS-C032013,NC(=O)c1cc(C(=O)N2CCOC3(CCc4ccccc43)C2)nn1-c1ccccc1,train,8,0,1,351195
pos,POS-C032014,NC(=O)c1cc(C(=O)NCC(N)C2CC2)nn1-c1ccccc1,train,5,0,1,139943
pos,POS-C032015,NC(=O)c1cc(C2CCCN(C(=O)c3ccc(N4CCCCCC4)nc3)C2)[nH]n1,train,8,0,1,324550
pos,POS-C032016,NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2,train,5,0,1,291862
pos,POS-C032017,NC(=O)c1cc(N2CCC(C3CCCN3)CC2)ccn1,train,8,0,1,110891
pos,POS-C032019,NC(=O)c1cc(NC(=O)N2CCCCCC2c2noc(-c3ccccc3)n2)ccc1F,train,8,0,1,333826
pos,POS-C032020,NC(=O)c1cc(NC(=O)N2CCOCC2C2CCCCC2O)ccc1F,train,8,0,1,230458
pos,POS-C032021,NC(=O)c1cc(NC(=O)NC2(Cc3ccccc3)CC2)ccc1F,train,5,0,1,209517
pos,POS-C032022,NC(=O)c1cc(NC(=O)c2ccccc2OC(F)(F)F)ccc1F,train,5,0,1,81158
pos,POS-C032023,NC(=O)c1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccncc2)ccc1F,train,6,0,1,328310
pos,POS-C032025,NC(=O)c1cc(OC2CN(c3ccc4ccccc4n3)C2)ccn1,train,5,0,1,204748
pos,POS-C032026,NC(=O)c1cc(OC2CN(c3ccnc4ccccc34)C2)ccn1,train,8,0,1,204689
pos,POS-C032027,NC(=O)c1cc(Oc2ccc(Br)cc2)nc2ccccc12,train,5,0,1,116188
pos,POS-C032028,NC(=O)c1cc2n(n1)CC1(CCNCC1)OC2,train,5,0,1,17554
pos,POS-C032030,NC(=O)c1ccc(-c2cnn3ccc(NCc4cccnc4)nc23)cc1,train,6,0,1,242222
pos,POS-C032032,NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1,train,6,0,1,328428
pos,POS-C032033,NC(=O)c1ccc(=O)n(Cc2cc(=O)n3ccsc3n2)n1,train,5,0,1,35394
pos,POS-C032034,NC(=O)c1ccc(C(=O)N2CCC(CCC(=O)O)CC2)nc1,train,5,0,1,103261
pos,POS-C032035,NC(=O)c1ccc(C(=O)N2CCC(c3ncc[nH]3)CC2)s1,train,5,0,1,67039
pos,POS-C032036,NC(=O)c1ccc(C(=O)N2CCCC(Cn3ccnn3)C2)nc1,train,10,0,1,513948
pos,POS-C032037,NC(=O)c1ccc(C(=O)N2CCCC(c3ncc[nH]3)C2)cn1,train,8,0,1,97383
pos,POS-C032038,NC(=O)c1ccc(C(=O)NCC2CCC(C(F)(F)F)CC2)s1,train,5,0,1,68268
pos,POS-C032041,NC(=O)c1ccc(CNC2CCCCC23CCCC3)cc1,train,8,0,1,234691
pos,POS-C032042,NC(=O)c1ccc(F)c(NC(=O)NCC2(N3CCOCC3)CCCCC2)c1,train,8,0,1,270016
pos,POS-C032043,NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F,train,5,0,1,238719
pos,POS-C032044,NC(=O)c1ccc(N)nc1,train,8,0,1,430110
pos,POS-C032045,NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccnnc2)c1,train,5,0,1,177173
pos,POS-C032046,NC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2)cc1,train,8,0,1,167174
pos,POS-C032047,NC(=O)c1ccc(NC(=O)COc2ccc(-c3ccccc3)cc2Br)cc1,train,5,0,1,303870
pos,POS-C032048,NC(=O)c1ccc(NC(=O)N2CCCC2Cc2ccc(F)cc2)cc1,train,8,0,1,251853
pos,POS-C032049,NC(=O)c1ccc(NC(=O)N2CCc3ccccc3C2)cc1,train,5,0,1,167182
pos,POS-C032050,NC(=O)c1ccc(NC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)cn1,train,8,0,1,120251
pos,POS-C032051,NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1,train,8,0,1,470951
pos,POS-C032053,NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccnc3)cc2)c(Cl)c1,train,5,0,1,350430
pos,POS-C032054,NC(=O)c1ccc2nc(-c3ccc(Oc4ccc(Cl)cc4)cc3)[nH]c2c1,train,5,0,1,273980
pos,POS-C032055,NC(=O)c1ccc[n+]([O-])c1,train,5,0,1,429817
pos,POS-C032058,NC(=O)c1cccc(-c2nc(-c3cn(CCCCF)nn3)cs2)c1,train,5,0,1,126788
pos,POS-C032059,NC(=O)c1cccc(C(=O)N2Cc3cc4c(cc3C3(CCCC3)C2)OCCO4)c1,train,5,0,1,547086
pos,POS-C032060,NC(=O)c1cccc(C(=O)NC(C(N)=O)c2ccccc2)n1,train,5,0,1,456683
pos,POS-C032061,NC(=O)c1cccc(C(=O)NC2CCN(C3CCCCC3O)CC2)c1,train,5,0,1,536354
pos,POS-C032062,NC(=O)c1cccc(C(=O)NCCCC(=O)O)c1,train,5,0,1,26786
pos,POS-C032063,NC(=O)c1cccc(CCNC(=O)c2ccc3nccnc3c2)c1,train,5,0,1,204601
pos,POS-C032064,NC(=O)c1cccc(CCNC(=O)c2nc(-c3cccs3)n(-c3cccc(F)c3)n2)c1,train,8,0,1,329240
pos,POS-C032065,NC(=O)c1cccc(N)c1,train,5,0,1,433722
pos,POS-C032067,NC(=O)c1cccc(NC(=O)NCCOc2ccc(F)cc2)c1,train,8,0,1,126581
pos,POS-C032069,NC(=O)c1cccc(Oc2ccc(NC(=O)C34CC5CC(CC(O)(C5)C3)C4)cc2)c1,train,5,0,1,367171
pos,POS-C032070,NC(=O)c1cccc(Oc2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cn2)c1,train,8,0,1,329154
pos,POS-C032072,NC(=O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(C(F)(F)F)c3)ncnc12,train,5,0,1,306196
pos,POS-C032073,NC(=O)c1cccc2c1CCCN2C(=O)C1CCC(F)(F)CC1,train,5,0,1,178844
pos,POS-C032074,NC(=O)c1cccc2c1CCCN2C(=O)c1cccc2cccnc12,train,8,0,1,276633
pos,POS-C032075,NC(=O)c1cccc2cn(-c3ccc(Br)cc3)nc12,train,5,0,1,55050
pos,POS-C032076,NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12,train,5,0,1,253633
pos,POS-C032077,NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12,train,40,0,1,253576
pos,POS-C032078,NC(=O)c1cccc2cn(-c3ccc([C@H]4CCCNC4)cc3)nc12,train,7,0,1,253584
pos,POS-C032079,NC(=O)c1cccc2nc3ccccc3nc12,train,5,0,1,54923
pos,POS-C032083,NC(=O)c1ccccc1NC(=O)c1ccccc1CCc1ccccc1,train,5,0,1,331387
pos,POS-C032085,NC(=O)c1ccccc1Oc1ccc(NC(=O)NC(CCO)C2CCOCC2)cc1,train,5,0,1,546176
pos,POS-C032086,NC(=O)c1cccnc1,train,10,0,1,557573
pos,POS-C032087,NC(=O)c1cccnc1N1CCN(C(=O)C2CCNC(=O)C2)CC1,train,5,0,1,146773
pos,POS-C032088,NC(=O)c1ccn(-c2ccc(NC(=O)C3CC4CCC3O4)cc2)n1,train,5,0,1,172456
pos,POS-C032089,NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1,train,16,0,1,478413
pos,POS-C032090,NC(=O)c1cn(CC(=O)N2CCCC2c2ccc(F)cc2)c2ccccc12,train,5,0,1,308146
pos,POS-C032091,NC(=O)c1cn(Cc2c(F)cccc2F)nn1,train,5,0,1,7823
pos,POS-C032092,NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12,train,8,0,1,28015
pos,POS-C032096,NC(=O)c1cnc(NCCc2ccc(O)c(Cl)c2)nc1NCc1ccccc1,train,5,0,1,281505
pos,POS-C032097,NC(=O)c1cnc(N[C@@H]2CCCC[C@@H]2N)nc1Nc1cccc(-n2nccn2)c1,train,5,0,1,263218
pos,POS-C032098,NC(=O)c1cnc2[nH]ccc2c1NC1[C@@H]2CC3C[C@H]1CC(O)(C3)C2,train,11,0,1,225389
pos,POS-C032099,NC(=O)c1cnccc1N1CCC(c2ccccc2)CC1,train,5,0,1,175199
pos,POS-C032100,NC(=O)c1cnccc1N1CCC(c2nc3cc(C(F)(F)F)ccc3s2)CC1,train,6,0,1,243290
pos,POS-C032102,NC(=O)c1cnccc1N1CCC(c2nnc3n2CCC3)CC1,train,8,0,1,463235
pos,POS-C032103,NC(=O)c1cnn2c(C(=O)N3C4C=C(c5ccccc5)CC3CC4)ccnc12,train,8,0,1,307501
pos,POS-C032104,NC(=O)c1csc(C(=O)N2CCCC2CCc2ccccc2)c1,train,8,0,1,217074
pos,POS-C032105,NC(=O)c1n[nH]c([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1O,train,5,0,1,441863
pos,POS-C032107,NC(=O)c1nc(-c2ccccc2)oc1Oc1ccccc1,train,5,0,1,460859
pos,POS-C032108,NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1,train,5,0,1,524907
pos,POS-C032109,NC(=O)c1nccnc1C(=O)Nc1cccc(-c2ncco2)c1,train,5,0,1,82924
pos,POS-C032110,NC(=O)c1nccnc1N1CCC(CC(=O)N2CCCC2)CC1,train,8,0,1,151510
pos,POS-C032111,NC(=O)c1ncn(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)c1N,train,5,0,1,535238
pos,POS-C032112,NC(=O)c1ncn([C@@H]2O[C@H](CNCc3ccccc3)[C@@H](O)[C@H]2O)c1N,train,5,0,1,146854
pos,POS-C032113,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N,train,10,0,1,442575
pos,POS-C032114,NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1,train,5,0,1,435868
pos,POS-C032117,NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1,train,5,0,1,460458
pos,POS-C032119,NC(=O)c1sc(-c2ccsc2)cc1N,train,5,0,1,445845
pos,POS-C032121,NC(=O)c1sc2nsc(SCc3ccc(Cl)cc3)c2c1N,train,3,0,1,35898
pos,POS-C032122,NC(=S)N/N=C(/c1ccc(C(F)(F)F)cc1)c1ccccn1,train,10,0,1,56431
pos,POS-C032123,NC(=S)Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1,train,5,0,1,60105
pos,POS-C032124,NC(=S)c1ccncc1,train,5,0,1,429920
pos,POS-C032125,NC(=S)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,train,5,0,1,118710
pos,POS-C032126,NC(C(=O)N1CCCc2ccccc2C1)c1ccccc1,train,5,0,1,216992
pos,POS-C032129,NC(C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,train,8,0,1,353025
pos,POS-C032130,NC(C(=O)O)C12CC3CC(CC(C3)C1)C2,train,8,0,1,32289
pos,POS-C032131,NC(C(=O)O)C1CCCC1,train,8,0,1,501198
pos,POS-C032132,NC(C(=O)O)c1cc(O)cc(O)c1,train,5,0,1,439257
pos,POS-C032133,NC(C(=O)O)c1ccc(C(F)(F)F)cc1,train,8,0,1,559920
pos,POS-C032135,NC(C(=O)O)c1ccc(Cl)cc1,train,5,0,1,438253
pos,POS-C032137,NC(CC(=O)O)c1cccc(F)c1,train,8,0,1,439432
pos,POS-C032138,NC(CC(F)F)C(=O)Nc1ccc(C2CC(=O)NC(=O)N2)cc1,train,5,0,1,65677
pos,POS-C032140,NC(CCC(=O)O)C(=O)O,train,5,0,1,427940
pos,POS-C032142,NC(CCl)=NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1,train,5,0,1,384813
pos,POS-C032143,NC(CNC(=O)CC(c1ccccc1)C(F)(F)F)c1ccccc1,train,8,0,1,529521
pos,POS-C032144,NC(CNC(=O)COc1ccc(Cl)c2ccccc12)C1CC1,train,8,0,1,173970
pos,POS-C032146,NC(CNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)O,train,8,0,1,38762
pos,POS-C032147,NC(CNC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1)C1CC1,train,8,0,1,217564
pos,POS-C032148,NC(CNC(=O)c1cccn2cc(C(F)(F)F)nc12)C1CC1,train,8,0,1,63470
pos,POS-C032149,NC(CNC(=O)c1cccnc1Oc1ccc(Br)cc1)C1CC1,train,5,0,1,169804
pos,POS-C032150,NC(CNc1ccnc2cc(Cl)ccc12)C1CC1,train,8,0,1,65220
pos,POS-C032151,NC(CO)(CO)CO,train,20,0,1,424595
pos,POS-C032152,NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,train,10,0,1,5001
pos,POS-C032153,NC(COP(=O)(O)O)C(=O)O,train,5,0,1,419413
pos,POS-C032154,NC(Cc1[nH]nc2ccccc12)C(=O)NCc1cccc2c1CCCN2,train,8,0,1,290158
pos,POS-C032155,NC(Cc1c(F)cccc1Cl)C(=O)O,train,5,0,1,446014
pos,POS-C032156,NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O,train,5,0,1,11526
pos,POS-C032158,NC(Cc1ccc(Cl)cc1)C(=O)O,train,13,0,1,439339
pos,POS-C032160,NC(Cc1ccc(O)c(O)c1)C(=O)O,train,5,0,1,440731
pos,POS-C032164,NC(N)=N/N=C/c1cccc(Cl)c1Cl,train,5,0,1,558878
pos,POS-C032165,NC(N)=NC(=O)Cc1c(Cl)cccc1Cl,train,13,0,1,445991
pos,POS-C032166,NC(N)=NC(=O)c1nc(Cl)c(N)nc1N,train,29,0,1,430310
pos,POS-C032167,NC(N)=NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N,train,21,0,1,31159
pos,POS-C032169,NC(N)=NC(N)=Nc1ccccc1,train,5,0,1,435417
pos,POS-C032170,NC(N)=NCC(=O)O,train,5,0,1,419392
pos,POS-C032171,NC(N)=NCCCC(=O)O,train,8,0,1,426847
pos,POS-C032172,NC(N)=NCCCC(N)C(=O)O,train,5,0,1,557519
pos,POS-C032173,NC(N)=NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1,train,7,0,1,388784
pos,POS-C032175,NC(N)=NCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)O,train,4,0,1,407252
pos,POS-C032179,NC(N)=NCCC[C@H](NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,train,8,0,1,535500
pos,POS-C032181,NC(N)=NCCC[C@H](NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O,train,8,0,1,343487
pos,POS-C032182,NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O,train,8,0,1,75966
pos,POS-C032183,NC(N)=NCCC[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1,train,5,0,1,380222
pos,POS-C032184,NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,train,5,0,1,395969
pos,POS-C032186,NC(N)=NCCC[C@H](NC(=O)c1ccccc1)C(=O)O,train,5,0,1,49456
pos,POS-C032190,NC(N)=NOCC[C@H](N)C(=O)O,train,5,0,1,500632
pos,POS-C032192,NC(N)=N[C@@H](CC(=O)O)C(=O)O,train,5,0,1,557284
pos,POS-C032196,NC/C(=C/F)CCc1ccc(F)cc1,train,15,0,1,14185
pos,POS-C032197,NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,train,5,0,1,542719
pos,POS-C032200,NC1(C(=O)O)CC(c2ccccc2)C1,train,8,0,1,14650
pos,POS-C032203,NC1(C(=O)O)CCCC1,train,8,0,1,500853
pos,POS-C032204,NC1(C(=O)O)CCCCC1,train,5,0,1,501222
pos,POS-C032205,NC1(C(=O)O)CCCCCC1,train,5,0,1,501941
pos,POS-C032206,NC1(C(=O)O)CCCCc2ccccc21,train,5,0,1,28216
pos,POS-C032208,NC1(C(=O)O)CCc2ccccc2C1,train,5,0,1,14584
pos,POS-C032209,NC1(C(=O)O)CN2CCC1CC2,train,8,0,1,436078
pos,POS-C032210,NC1(C(=O)O)Cc2ccccc2C1,train,5,0,1,1687
pos,POS-C032211,NC1(CNC(=O)c2ccc(OCc3ccccc3)cc2)CCC1,train,8,0,1,258789
pos,POS-C032213,NC1(c2noc(-c3csc(-c4ccc5c(c4)OCO5)n3)n2)CCCC1,train,8,0,1,165274
pos,POS-C032215,NC12CCCC(NC(=O)OCc3ccccc3)(CC1)C2,train,8,0,1,463906
pos,POS-C032216,NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1CCS(=O)(=O)N1CCSCC1,train,6,0,1,255013
pos,POS-C032217,NC1=C(c2nc(=O)c3ccccc3[nH]2)C(=O)CN1c1ccc(Cl)cc1,train,5,0,1,198862
pos,POS-C032218,NC1=NC(=O)/C(=C/c2ccc(O)cc2)S1,train,5,0,1,8345
pos,POS-C032219,NC1=NC(=O)C2C(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN=C2N1,train,10,0,1,539095
pos,POS-C032221,NC1=NC(=O)[C@@H](Cc2c[nH]c3ccccc23)O1,train,5,0,1,22678
pos,POS-C032222,NC1=NC(c2cn[nH]c2-c2ccccc2)n2c(nc3ccccc32)N1,train,16,0,2,202572
pos,POS-C032223,NC1=NCC2c3ccccc3Cc3ccccc3N12,train,24,0,1,123847
pos,POS-C032224,NC1=N[C@@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21,train,4,0,1,548415
pos,POS-C032225,NC1=N[C@@]2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COC[C@H]2CS1,train,8,0,1,203532
pos,POS-C032226,NC1=N[C@H]2[C@H](CS[C@H]2CCCCC(=O)O)N1,train,5,0,1,5529
pos,POS-C032227,NC1C2CCCC2C1OCc1ccccc1,train,5,0,1,74533
pos,POS-C032228,NC1CC2CC(C(=O)NCc3[nH]ncc3Br)CC12,train,5,0,1,30024
pos,POS-C032229,NC1CC2CCC(C1)N2Cc1ccccc1,train,8,0,1,75259
pos,POS-C032230,NC1CCC(C(=O)N2CCC(Oc3ccccc3)CC2)CC1,train,5,0,1,234699
pos,POS-C032231,NC1CCC(NC(=O)c2cnn3ccccc23)CC1,train,5,0,1,72002
pos,POS-C032232,NC1CCC(N[C@@H]2C[C@H]2c2ccccc2)CC1,train,5,0,1,109989
pos,POS-C032233,NC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1,train,5,0,1,354326
pos,POS-C032237,NC1CCCC(C(=O)Nc2ccc3nc(N4CCOCC4)sc3c2)C1,train,5,0,1,231505
pos,POS-C032238,NC1CCCC1CNC(=O)NCC(CO)c1ccc(Cl)cc1,train,8,0,1,152287
pos,POS-C032239,NC1CCCCC1CCC(=O)O,train,8,0,1,443322
pos,POS-C032240,NC1CCCN(C(=O)C2CCC2)C1,train,5,0,1,503279
pos,POS-C032243,NC1CCN(c2ccc(C(=O)O)cc2)CC1,train,9,0,1,29152
pos,POS-C032244,NC1CCN(c2cccc(Cl)n2)CC1,train,5,0,1,4236
pos,POS-C032246,NC1CCN(c2cnc(-c3ccccc3)c(-c3ccccc3)n2)CC1,train,8,0,1,313421
pos,POS-C032248,NC1CCSC1=O,train,5,0,1,424825
pos,POS-C032249,NC1CCc2nnc(-c3ccccc3F)n2C1,train,8,0,1,25351
pos,POS-C032250,NC1CN(c2nc3ccccc3[nH]2)C1,train,8,0,1,502768
pos,POS-C032251,NC1N=C(c2ccccc2)c2cccc(F)c2NC1=O,train,10,0,1,83695
pos,POS-C032253,NC1[C@H]2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)C[C@@H]12,train,8,0,1,274564
pos,POS-C032254,NCC(=O)CCC(=O)O,train,5,0,1,427890
pos,POS-C032256,NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1,train,5,0,1,46131
pos,POS-C032257,NCC(=O)N1CCC[C@H]1C(=O)O,train,5,0,1,431731
pos,POS-C032258,NCC(=O)N1C[C@H](NC(=O)c2ccccc2)C[C@H]1C(=O)O,train,8,0,1,510324
pos,POS-C032259,NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)O,train,4,0,1,502550
pos,POS-C032262,NCC(=O)N[C@@H](CCC(N)=O)C(=O)O,train,5,0,1,558112
pos,POS-C032263,NCC(=O)Nc1ccc(C(N)=O)cc1,train,5,0,1,440144
pos,POS-C032266,NCC(O)c1ccccc1,train,5,0,1,435442
pos,POS-C032267,NCC(c1ccc(O)cc1)C1(O)CCCCC1,train,8,0,1,77499
pos,POS-C032271,NCC1CC(=O)N(Cc2ccccc2)C1,train,5,0,1,450479
pos,POS-C032272,NCC1CCC(C(=O)O)CC1,train,5,0,1,502051
pos,POS-C032273,NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1,train,8,0,1,484238
pos,POS-C032274,NCC1CCCC1NC(=O)c1cc2ccccc2o1,train,5,0,1,99078
pos,POS-C032275,NCC1CCCN1C(=O)c1ccc(Br)cc1F,train,5,0,1,505653
pos,POS-C032276,NCC1CCCn2ncc(C(=O)N(Cc3ccccc3C(F)(F)F)C3CC3)c21,train,5,0,1,483586
pos,POS-C032277,NCC1CCN(C(=O)c2ccc(Br)cc2)C1,train,5,0,1,27223
pos,POS-C032278,NCC1CCN(CC(=O)Nc2cc(Cl)ccc2Cl)C1,train,5,0,1,507964
pos,POS-C032279,NCC1CCN(c2cnc(-c3ccccc3)c(-c3ccccc3)n2)CC1,train,7,0,1,337959
pos,POS-C032280,NCC1CCN(c2nccc(-c3ccc4ccccc4c3)n2)CC1,train,8,0,1,287445
pos,POS-C032282,NCC1CN(S(=O)(=O)c2cccc3c(Cl)ccnc23)C2(CCC2)C1,train,8,0,1,178491
pos,POS-C032283,NCCC(NC(=O)c1n[nH]c2c1CNCC2)C(F)(F)F,train,5,0,1,17224
pos,POS-C032285,NCCC1CCN(C(=O)Nc2cccc(F)c2)CC1,train,8,0,1,511036
pos,POS-C032286,NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21,train,8,0,1,94393
pos,POS-C032288,NCCCCC(N)C(=O)O,train,5,0,1,557470
pos,POS-C032289,NCCCCCC(=O)O,train,5,0,1,429053
pos,POS-C032291,NCCCCCCCC(=O)O,train,5,0,1,436487
pos,POS-C032292,NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12,train,5,0,1,144771
pos,POS-C032293,NCCCCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,8,0,1,228258
pos,POS-C032294,NCCCCN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21,train,8,0,1,323367
pos,POS-C032295,NCCCCNCCCN,train,5,0,1,501348
pos,POS-C032296,NCCCC[C@@H](N)C(=O)O,train,8,0,1,557480
pos,POS-C032297,NCCCC[C@@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](c2ccccc2)NC(=O)[C@@H]2C[C@@H](OC(=O)NCCN)CN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(OCc3ccccc3)cc2)NC1=O,train,4,0,1,426488
pos,POS-C032298,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,train,4,0,1,396612
pos,POS-C032299,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,8,0,1,396599
pos,POS-C032300,NCCCC[C@H](N)C(=O)O,train,20,0,1,557460
pos,POS-C032301,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,train,5,0,1,419616
pos,POS-C032303,NCCCC[C@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)O,train,5,0,1,34194
pos,POS-C032306,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,train,4,0,1,422964
pos,POS-C032307,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,train,3,0,1,425447
pos,POS-C032308,NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(=O)O,train,5,0,1,361022
pos,POS-C032309,NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O,train,13,0,1,326477
pos,POS-C032311,NCCCNCCCCNCCCN,train,5,0,1,6169
pos,POS-C032313,NCCCNCCS,train,5,0,1,427034
pos,POS-C032314,NCCCNCCSP(=O)(O)O,train,8,0,1,427043
pos,POS-C032315,NCCCOc1cc2ccccc2cc1C(=O)NCCOc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1O,train,8,0,1,412318
pos,POS-C032317,NCCC[C@@H](N)C(=O)O,train,5,0,1,426951
pos,POS-C032318,NCCC[C@H](N)C(=O)O,train,10,0,1,426956
pos,POS-C032320,NCCN(Cc1ccccc1)C(=O)C1Cc2ccccc21,train,8,0,1,216984
pos,POS-C032324,NCCNC(=O)NCC1(N)C2CC3CC(C2)CC1C3,train,5,0,1,511892
pos,POS-C032325,NCCNC(=O)c1ccc(Cl)cn1,train,5,0,1,434781
pos,POS-C032326,NCCNC(=O)c1ncsc1-c1cccc(F)c1,train,5,0,1,505403
pos,POS-C032328,NCCNS(=O)(=O)c1cccc2c(Cl)cccc12,train,8,0,1,25034
pos,POS-C032329,NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O,train,13,0,1,177223
pos,POS-C032333,NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,train,8,0,1,477468
pos,POS-C032334,NCCOc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl,train,5,0,1,85079
pos,POS-C032335,NCCOc1ccc(NC(=O)C2CCC(=O)NC2)cc1,train,5,0,1,73652
pos,POS-C032339,NCCSSc1ccccn1,train,5,0,1,501158
pos,POS-C032340,NCC[C@@H](O)c1cccc(OCC2CCCCC2)c1,train,10,0,1,153940
pos,POS-C032341,NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,train,5,0,1,347419
pos,POS-C032344,NCCc1c[nH]c2ccccc12,train,5,0,1,2572
pos,POS-C032345,NCCc1cc(O)c(O)c(O)c1,train,5,0,1,435718
pos,POS-C032346,NCCc1ccc(C(=O)NC[C@]23CNC[C@@]2(C(F)(F)F)C3)cc1,train,8,0,1,518941
pos,POS-C032347,NCCc1ccc(O)cc1,train,10,0,1,435427
pos,POS-C032348,NCCc1ccc(S(=O)(=O)F)cc1,train,5,0,1,434819
pos,POS-C032349,NCCc1cccc(O)c1,train,5,0,1,435422
pos,POS-C032350,NCCc1ccccc1,train,10,0,1,435276
pos,POS-C032352,NCCc1nc(C(=O)N2CCNC(=O)C2)cs1,train,5,0,1,4617
pos,POS-C032355,NC[C@@H](C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1,train,8,0,1,249128
pos,POS-C032356,NC[C@@H](O)CNc1ccc(N2CCOCC2=O)cc1,train,13,0,1,50299
pos,POS-C032357,NC[C@@H]1CN(Cc2csc(-c3ccc(C(N)=O)cc3)n2)C[C@H]1c1ccccc1,train,8,0,1,545477
pos,POS-C032359,NC[C@H](O)CNc1ccc(N2CCOCC2=O)cc1,train,8,0,1,50307
pos,POS-C032360,NC[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,train,16,0,1,71265
pos,POS-C032362,NC[C@H]1OB(O)c2c(OCCCO)cccc21,train,5,0,1,17035
pos,POS-C032363,NC[C@H]1OB(O)c2c(OCCO)ccc(Cl)c21,train,5,0,1,3068
pos,POS-C032364,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,train,5,0,1,477490
pos,POS-C032365,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,5,0,1,197964
pos,POS-C032368,NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1,train,5,0,1,206322
pos,POS-C032369,NCc1ccc(-c2cc3c(c(S(=O)(=O)Nc4ccsc4C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)c2)OCC3)cc1,train,3,0,1,551436
pos,POS-C032370,NCc1ccc(-c2cccc(C(=O)O)c2)cc1,train,5,0,1,59867
pos,POS-C032371,NCc1ccc(-c2noc(C3CC4CCC3O4)n2)cc1,train,5,0,1,96203
pos,POS-C032372,NCc1ccc(-c2noc(C3CCCN3S(=O)(=O)c3cccs3)n2)cc1,train,5,0,1,172666
pos,POS-C032373,NCc1ccc(C(=O)O)cc1,train,10,0,1,438877
pos,POS-C032375,NCc1ccc(OCCCc2sc(-c3ccc4c(c3)/C(=N/Nc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1,train,4,0,1,408545
pos,POS-C032376,NCc1ccc(S(N)(=O)=O)cc1,train,20,0,1,501128
pos,POS-C032377,NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F,train,5,0,1,546957
pos,POS-C032378,NCc1ccc2nc(C(=O)N3CCCC3c3ccc(F)cc3)cn2c1,train,8,0,1,248828
pos,POS-C032380,NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,train,8,0,1,59603
pos,POS-C032381,NCc1ccccc1CC(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CS[C@H]12,train,13,0,1,482989
pos,POS-C032382,NCc1ccccc1CC(=O)O,train,5,0,1,440346
pos,POS-C032383,NCc1ccccc1O,train,5,0,1,434453
pos,POS-C032385,NCc1cn(CC(=O)NCC2CCCCC2)nn1,train,5,0,1,33113
pos,POS-C032386,NCc1nnc(N2CCCCC2)o1,train,5,0,1,436132
pos,POS-C032388,NNC(=O)COc1ccc(Br)cc1-c1ccnn1-c1ccccc1,train,8,0,1,160988
pos,POS-C032389,NNC(=O)CSc1ccccc1[N+](=O)[O-],train,5,0,1,558935
pos,POS-C032390,NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1,train,8,0,1,537266
pos,POS-C032391,NNC(=O)c1ccc(COc2ccccc2Br)o1,train,8,0,1,448997
pos,POS-C032392,NNC(=O)c1ccncc1,train,10,0,1,430105
pos,POS-C032393,NNC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,train,5,0,1,455965
pos,POS-C032395,NS(=O)(=O)C1CCCN(C(=O)OCc2ccccc2)C1,train,5,0,1,49058
pos,POS-C032396,NS(=O)(=O)C1CCN(C(=O)c2ccc(C(=O)NC3CC3)cc2)C1,train,5,0,1,103437
pos,POS-C032397,NS(=O)(=O)CC1CCCN(C(=O)c2cc3ccccc3[nH]2)C1,train,5,0,1,459196
pos,POS-C032398,NS(=O)(=O)CC1CCCN(C(=O)c2cc3nc[nH]c3cc2F)C1,train,8,0,1,68561
pos,POS-C032399,NS(=O)(=O)CC1CCCN(c2nc(C3CC3)ns2)C1,train,5,0,1,18515
pos,POS-C032400,NS(=O)(=O)CC1CCCN1C(=O)NC1C2Cc3ccccc3C21,train,5,0,1,145705
pos,POS-C032401,NS(=O)(=O)CCc1cn(-c2cccc3c2CCCC3)nn1,train,8,0,1,72118
pos,POS-C032402,NS(=O)(=O)CCc1cn(-c2ccccc2C(F)(F)F)nn1,train,8,0,1,11438
pos,POS-C032404,NS(=O)(=O)Cc1ccc(C(=O)Nc2cc(-c3cc(F)cc(F)c3)[nH]n2)cc1,train,8,0,1,521904
pos,POS-C032406,NS(=O)(=O)N1CCC(C(=O)NC2CCC(CO)CC2)CC1,train,5,0,1,53837
pos,POS-C032407,NS(=O)(=O)N1CCC(C(=O)NCc2cccc3ccccc23)CC1,train,5,0,1,183638
pos,POS-C032408,NS(=O)(=O)N1CCCN(C(=O)c2ccc(Cl)cc2)CC1,train,5,0,1,28923
pos,POS-C032409,NS(=O)(=O)NCC1CCCN(c2nc3ccccc3s2)C1,train,5,0,1,49354
pos,POS-C032413,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)C[C@@H]1O,train,5,0,1,487223
pos,POS-C032415,NS(=O)(=O)c1cc(C(=O)N2CCCCC2Cc2ccc(F)cc2)ccc1F,train,8,0,1,479432
pos,POS-C032416,NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl,train,5,0,1,461410
pos,POS-C032417,NS(=O)(=O)c1cc2c(cc1Cl)NC(CSCc1ccccc1)=NS2(=O)=O,train,8,0,1,86933
pos,POS-C032418,NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,train,5,0,1,495662
pos,POS-C032420,NS(=O)(=O)c1ccc(CCNC(=O)c2ccnc(C(=O)O)c2)cc1,train,8,0,1,90964
pos,POS-C032421,NS(=O)(=O)c1ccc(CCNCC#Cc2ccccc2)cc1,train,8,0,1,523690
pos,POS-C032422,NS(=O)(=O)c1ccc(CCNCc2ccc(F)cc2)cc1,train,5,0,1,95698
pos,POS-C032423,NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2-c2ncc(-c3ccccc3)o2)s1,train,7,0,1,304364
pos,POS-C032425,NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1,train,4,0,1,405303
pos,POS-C032426,NS(=O)(=O)c1ccc(N2CCC(CO)CC2)cc1,train,5,0,1,31359
pos,POS-C032427,NS(=O)(=O)c1ccc(N2CCCC(OCC(F)(F)F)C2)c(C(=O)O)c1,train,5,0,1,510222
pos,POS-C032428,NS(=O)(=O)c1ccc(NC(=O)CSc2nnc3ccc4ccccc4n23)cc1,train,5,0,1,202492
pos,POS-C032429,NS(=O)(=O)c1ccc(NC(=S)N2CCN(C/C=C/c3ccccc3)CC2)cc1,train,5,0,1,293228
pos,POS-C032433,NS(=O)(=O)c1ccc(Nc2cc(=O)oc3ccccc23)cc1,train,8,0,1,84166
pos,POS-C032434,NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3[nH]cnc3n2)cc1,train,8,0,1,348293
pos,POS-C032435,NS(=O)(=O)c1cccc(CNC(=O)NCc2cn(Cc3ccccc3)nc2-c2ccccc2)c1,train,5,0,1,376868
pos,POS-C032436,NS(=O)(=O)c1cccc(NC(=O)C2C3Cc4c(Br)cccc4C32)c1,train,5,0,1,160939
pos,POS-C032437,NS(=O)(=O)c1ccccc1CNC(=O)C(O)C1CCCCC1,train,5,0,1,110607
pos,POS-C032439,NS(=O)(=O)c1cccnc1Nc1cccc(Cl)c1Cl,train,5,0,1,20419
pos,POS-C032441,NS(=O)(=O)c1cnccc1Nc1ccc(Cl)c(Cl)c1,train,8,0,1,20429
pos,POS-C032442,NS(=O)(=O)c1cnccc1Nc1cccc(Br)c1,train,8,0,1,10054
pos,POS-C032443,N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,train,5,0,1,86920
pos,POS-C032445,N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO,train,20,0,1,429187
pos,POS-C032446,N[C@@H](CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1,train,5,0,1,402436
pos,POS-C032447,N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1CC(F)(F)CCC1=O,train,5,0,1,213037
pos,POS-C032448,N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,train,34,0,1,123393
pos,POS-C032449,N[C@@H](CC(=O)NCC(=O)NC1CC1)Cc1cc(F)c(F)cc1F,train,8,0,1,98651
pos,POS-C032450,N[C@@H](CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O,train,5,0,1,118226
pos,POS-C032451,N[C@@H](CC(=O)O)C(=O)O,train,20,0,1,424796
pos,POS-C032452,N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1,train,5,0,1,119926
pos,POS-C032454,N[C@@H](CC(=O)OCc1ccccc1)C(=O)O,train,5,0,1,15155
pos,POS-C032455,N[C@@H](CCC(=O)NCC(=O)O)C(=O)O,train,5,0,1,431746
pos,POS-C032456,N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(Br)cc1)C(=O)NCC(=O)OC1CCCC1)C(=O)OC1CCCC1,train,5,0,1,396245
pos,POS-C032457,N[C@@H](CCC(=O)N[C@@H](CSCc1ccc(O)cc1)C(=O)NCC(=O)O)C(=O)O,train,8,0,1,190678
pos,POS-C032458,N[C@@H](CCC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O,train,8,0,1,357022
pos,POS-C032460,N[C@@H](CCC(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(=O)O,train,5,0,1,71854
pos,POS-C032461,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)C(=O)O,train,5,0,1,25612
pos,POS-C032462,N[C@@H](CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,train,8,0,1,504482
pos,POS-C032463,N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,139507
pos,POS-C032464,N[C@@H](CCC(=O)O)C(=O)O,train,19,0,1,427916
pos,POS-C032466,N[C@@H](CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1,train,8,0,1,235471
pos,POS-C032467,N[C@@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O,train,5,0,1,33969
pos,POS-C032468,N[C@@H](CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1,train,8,0,1,152249
pos,POS-C032472,N[C@@H](CNC(=O)C(=O)O)C(=O)O,train,15,0,1,427808
pos,POS-C032473,N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O,train,5,0,1,442564
pos,POS-C032474,N[C@@H](CS)C(=O)O,train,10,0,1,555927
pos,POS-C032476,N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,train,10,0,1,13468
pos,POS-C032478,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1,train,8,0,1,209894
pos,POS-C032481,N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,train,7,0,1,82775
pos,POS-C032482,N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,train,24,0,1,512189
pos,POS-C032487,N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,train,5,0,1,439589
pos,POS-C032488,N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,5,0,1,440633
pos,POS-C032489,N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,train,8,0,1,456226
pos,POS-C032490,N[C@@H](Cc1ccc2ccccc2c1)C(=O)O,train,5,0,1,40737
pos,POS-C032493,N[C@@H](Cc1ccccc1)C(=O)N1C/C(=C/c2ccc(Cl)c(Cl)c2)C(=O)/C(=C\c2ccc(Cl)c(Cl)c2)C1,train,8,0,1,397426
pos,POS-C032494,N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,217381
pos,POS-C032495,N[C@@H](Cc1ccccc1)C(=O)O,train,10,0,1,440412
pos,POS-C032496,N[C@@H](Cc1ccccc1)C(O)(c1ccccc1)c1ccccc1,train,5,0,1,541933
pos,POS-C032497,N[C@@H](Cc1ccccc1)c1nccs1,train,5,0,1,13548
pos,POS-C032499,N[C@@H](Cc1cnc[nH]1)C(=O)O,train,18,0,1,431005
pos,POS-C032500,N[C@@H](Cn1cc(F)c(=O)[nH]c1=O)C(=O)O,train,5,0,1,433697
pos,POS-C032501,N[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O,train,5,0,1,429217
pos,POS-C032502,N[C@@H](c1ccc2ccccc2c1)[C@@H](N)c1ccc2ccccc2c1,train,8,0,1,331350
pos,POS-C032503,N[C@@H]1CCCC[C@H]1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,13,0,1,95649
pos,POS-C032505,N[C@@H]1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23)C1,train,10,0,1,141098
pos,POS-C032507,N[C@@H]1CCN(C(=O)c2ccc(-c3cn[nH]c3)cc2)C1,train,5,0,1,66939
pos,POS-C032508,N[C@@H]1CCN(S(=O)(=O)CC2CCCCC2)C1,train,8,0,1,19335
pos,POS-C032509,N[C@@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21,train,10,0,1,122372
pos,POS-C032510,N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O,train,13,0,2,63706
pos,POS-C032511,N[C@@H]1CN(C(=O)C2CCOCC2)C[C@H]1c1ccccc1,train,8,0,1,463885
pos,POS-C032512,N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(F)cc1,train,5,0,1,174669
pos,POS-C032513,N[C@@H]1CN(c2c(F)cc3c(=O)c(C(=O)O)cn([C@@H]4C[C@@H]4F)c3c2Cl)CC12CC2,train,16,0,1,244700
pos,POS-C032514,N[C@@H]1C[C@H]1c1ccc(F)c(F)c1,train,10,0,2,446052
pos,POS-C032515,N[C@@H]1C[C@H]1c1ccccc1,train,5,0,1,440134
pos,POS-C032516,N[C@@H]1[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]3N)[C@H](O)[C@H]2N)[C@@H](CO)O[C@H]1O,train,8,0,1,238410
pos,POS-C032518,N[C@@H]1c2ccccc2C[C@H]1NC(=O)C1(c2cccnc2)CCCC1,train,5,0,1,289217
pos,POS-C032519,N[C@@H]1c2ccccc2C[C@H]1NC(=O)Cn1cccn1,train,5,0,1,66948
pos,POS-C032520,N[C@@H]1c2ccccc2C[C@H]1NC(=O)N1CCOCC1,train,5,0,1,73415
pos,POS-C032521,N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)C1CC1,train,5,0,1,29262
pos,POS-C032525,N[C@H](C(=O)O)[C@H](O)c1ccc(O)c(O)c1,train,5,0,1,440783
pos,POS-C032526,N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O,train,5,0,1,15313
pos,POS-C032527,N[C@H](C(=O)O)c1ccc(O)cc1,train,5,0,1,439190
pos,POS-C032528,N[C@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO,train,10,0,1,429177
pos,POS-C032530,N[C@H](CC(=O)O)c1c(F)cccc1F,train,8,0,1,446062
pos,POS-C032531,N[C@H](CC(=O)O)c1ccc(F)cc1F,train,8,0,1,446075
pos,POS-C032532,N[C@H](CC(=O)O)c1ccccc1,train,5,0,1,440374
pos,POS-C032533,N[C@H](CC1CCCCC1)C(=O)O,train,5,0,1,443260
pos,POS-C032535,N[C@H](CCC(=O)O)C(=O)O,train,5,0,1,427964
pos,POS-C032536,N[C@H](CO)Cc1cnc[nH]1,train,8,0,1,428649
pos,POS-C032537,N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1,train,5,0,1,278496
pos,POS-C032538,N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCCC(O)C1,train,10,0,1,145306
pos,POS-C032540,N[C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,train,6,0,1,82795
pos,POS-C032541,N[C@H](Cc1ccc(O)cc1)C(=O)O,train,5,0,1,440628
pos,POS-C032542,N[C@H](Cc1ccccc1)C(=O)O,train,5,0,1,440422
pos,POS-C032543,N[C@H](c1cccc2ccccc12)[C@H](N)c1cccc2ccccc12,train,10,0,1,331345
pos,POS-C032544,N[C@H](c1ccccc1)[C@H](NS(=O)(=O)C(F)(F)F)c1ccccc1,train,8,0,1,89769
pos,POS-C032545,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,train,5,0,1,429164
pos,POS-C032546,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,train,5,0,1,429237
pos,POS-C032547,N[C@H]1CCCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCCCNC1=O,train,5,0,1,371984
pos,POS-C032549,N[C@H]1CCO[C@@H]1c1cncc(-c2cc(F)cc(F)c2)c1,train,8,0,1,87238
pos,POS-C032551,N[C@H]1C[C@@H]1c1ccc(-c2cccc(O)c2)cc1,train,5,0,1,91472
pos,POS-C032552,N[C@H]1C[C@H]2CC(C(=O)Nc3cnn(Cc4cccnc4)c3)C[C@H]21,train,8,0,1,184254
pos,POS-C032554,N[C@]1(C(=O)O)CC[C@H](C(=O)O)C1,train,5,0,1,431659
pos,POS-C032555,N[C@]12CC[C@H]1CN(C(=O)NCCC(F)(F)F)C2,train,5,0,1,447221
pos,POS-C032556,Nc1[nH]c(=O)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,8,0,1,3623
pos,POS-C032558,Nc1[nH]c(=O)ncc1F,train,13,0,1,500187
pos,POS-C032563,Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,train,5,0,1,198234
pos,POS-C032564,Nc1c(-c2ccc(Br)cc2)nnn1-c1ccccc1,train,5,0,1,55941
pos,POS-C032566,Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccc(C(=O)O)cc1,train,13,0,1,116976
pos,POS-C032567,Nc1c(-c2ccc(Cl)cc2Cl)nnn1-c1ccccc1,train,5,0,1,55172
pos,POS-C032568,Nc1c(-c2ccc(F)cc2)nnn1-c1ccccc1F,train,8,0,1,55325
pos,POS-C032569,Nc1c(-c2ccccc2)cc(-c2ccccc2)cc1-c1ccccc1,train,4,0,1,361987
pos,POS-C032570,Nc1c(-c2ccccc2)nsc1C(=O)O,train,5,0,1,8317
pos,POS-C032571,Nc1c(-c2nnnn2-c2ccc(F)cc2)cnc2ccccc12,train,8,0,1,116599
pos,POS-C032572,Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,train,17,0,1,48247
pos,POS-C032574,Nc1c(C(=O)N2CCCC2)sc2nc(-c3ccccc3)ccc12,train,8,0,1,207821
pos,POS-C032575,Nc1c(C(=O)N2CCCCC2)nnn1-c1cccc(Cl)c1,train,5,0,1,65424
pos,POS-C032578,Nc1c(C(=O)NCCc2ccc(Cl)cc2)sc2nc(-c3ccncc3)ccc12,train,8,0,1,485636
pos,POS-C032579,Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1,train,5,0,1,395112
pos,POS-C032580,Nc1c(C(=O)NCc2ccccc2)nnn1Cc1ccccc1,train,5,0,1,523286
pos,POS-C032581,Nc1c(C(=O)NCc2ccco2)c2nc3ccccc3nc2n1CCN1CCOCC1,train,8,0,1,338557
pos,POS-C032582,Nc1c(C(=O)Nc2ccc(F)c(F)c2)sc2nc(-c3ccncc3)ccc12,train,5,0,1,238698
pos,POS-C032583,Nc1c(C(=O)Nc2cccc(NC(=O)c3cccs3)c2)cnn1-c1ccccn1,train,8,0,1,537303
pos,POS-C032584,Nc1c(C(=O)Nc2ccccc2Nc2ccccc2)[nH]c(=O)[nH]c1=O,train,5,0,1,162805
pos,POS-C032586,Nc1c(C(=O)O)cnc2ccccc12,train,8,0,1,8047
pos,POS-C032587,Nc1c(C(=O)O)ncc2ccccc12,train,8,0,1,8139
pos,POS-C032588,Nc1c(C(=O)c2ccccc2)sc2[nH]c(=O)c(C(=O)O)cc12,train,5,0,1,81250
pos,POS-C032589,Nc1c(C(=O)c2ccccc2)sc2nc3c(c(-c4ccccc4)c12)COCC3,train,5,0,1,348177
pos,POS-C032590,Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1,train,17,0,1,83053
pos,POS-C032592,Nc1c(Cc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)[nH]c(=O)n1Cc1ccccc1,train,5,0,1,351591
pos,POS-C032594,Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O,train,15,0,1,274839
pos,POS-C032595,Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1Cc1ccco1,train,8,0,1,302762
pos,POS-C032596,Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1-c1ccc(F)cc1,train,6,0,1,328128
pos,POS-C032597,Nc1c2c(nc3ccccc13)CCCC2,train,26,0,1,41937
pos,POS-C032599,Nc1cc(-c2ccncc2)c[nH]c1=O,train,5,0,1,9234
pos,POS-C032601,Nc1cc(=O)[nH]c(N)n1,train,5,0,1,500212
pos,POS-C032604,Nc1cc(C(=O)O)ccc1O,train,5,0,1,433563
pos,POS-C032606,Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,train,14,0,1,220508
pos,POS-C032607,Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,train,8,0,1,179087
pos,POS-C032608,Nc1cc(C(F)(F)F)ccc1Sc1ccccc1C(=O)O,train,5,0,1,55463
pos,POS-C032609,Nc1cc(C(F)F)c(-c2nc(N3[C@@H]4CC[C@H]3COC4)nc(N3[C@@H]4CC[C@H]3COC4)n2)cn1,train,8,0,1,319549
pos,POS-C032611,Nc1cc(C2CCN(C(=O)Cc3cccc(F)c3)CC2)no1,train,5,0,1,134228
pos,POS-C032613,Nc1cc(C2CCN(C(=O)c3nccc4ccccc34)CC2)no1,train,8,0,1,473296
pos,POS-C032614,Nc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1,train,4,0,1,389511
pos,POS-C032615,Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,train,8,0,1,439296
pos,POS-C032616,Nc1cc(F)ccc1NC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1,train,5,0,1,306766
pos,POS-C032617,Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)/C=C/c2cccnc2)cc1,train,13,0,1,544665
pos,POS-C032618,Nc1cc(N)nc(SC(C(=O)c2ccccc2)c2ccccc2)n1,train,8,0,1,204897
pos,POS-C032619,Nc1cc(N)nc(SCc2ccc(Cl)c(Cl)c2)n1,train,8,0,1,10196
pos,POS-C032620,Nc1cc(N2CCN(CCP(=O)(O)O)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1,train,4,0,1,397384
pos,POS-C032622,Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1,train,8,0,1,76972
pos,POS-C032628,Nc1cc2ccccc2cc1N,train,5,0,1,269
pos,POS-C032629,Nc1cc2nc3ccccc3oc-2cc1=O,train,8,0,1,34827
pos,POS-C032630,Nc1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)cn1,train,4,0,1,202919
pos,POS-C032631,Nc1ccc(-c2ccc(-c3ccc(N)cc3)c3nsnc23)cc1,train,16,0,1,200926
pos,POS-C032634,Nc1ccc(-c2cccc(C(=O)Nc3cnc4nc(N5CCOCC5)oc4c3)n2)cn1,train,5,0,1,541567
pos,POS-C032636,Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nc(N3CCNCC3)ccc2c1,train,5,0,1,365013
pos,POS-C032638,Nc1ccc(-c2nc(-c3ccc(N)cc3)nc(-c3ccc(N)cc3)n2)cc1,train,8,0,1,305790
pos,POS-C032639,Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1,train,12,0,1,380249
pos,POS-C032640,Nc1ccc(-c2nc3ccc(Br)cc3s2)cc1,train,5,0,1,54490
pos,POS-C032644,Nc1ccc(C(=O)NCC(=O)O)cc1,train,15,0,1,439532
pos,POS-C032645,Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1,train,5,0,1,494615
pos,POS-C032646,Nc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1,train,8,0,1,249005
pos,POS-C032647,Nc1ccc(C2CCN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)CC2)nn1,train,8,0,1,349754
pos,POS-C032648,Nc1ccc(CCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,train,21,0,1,226448
pos,POS-C032649,Nc1ccc(CCc2ccc(Cl)c(Cl)c2)cc1,train,5,0,1,58658
pos,POS-C032653,Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F,train,5,0,1,80148
pos,POS-C032655,Nc1ccc(N=C(S)Nc2ccc(N)cc2)cc1,train,8,0,1,42528
pos,POS-C032656,Nc1ccc(N=Nc2ccccc2)c(N)n1,train,13,0,1,11897
pos,POS-C032657,Nc1ccc(NC(=O)Nc2ccc(N)cc2)cc1,train,5,0,1,42301
pos,POS-C032658,Nc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)nc1,train,8,0,1,36036
pos,POS-C032660,Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1,train,5,0,1,276840
pos,POS-C032661,Nc1ccc(O)c(C(=O)O)c1,train,5,0,1,433548
pos,POS-C032662,Nc1ccc(O)c(Cc2cc(N)ccc2O)c1,train,10,0,2,42090
pos,POS-C032663,Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1,train,5,0,1,390607
pos,POS-C032664,Nc1ccc(S(=O)(=O)N2CCCCC2c2cccnc2)cc1,train,8,0,1,138171
pos,POS-C032666,Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,train,5,0,1,66420
pos,POS-C032667,Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,train,10,0,1,8907
pos,POS-C032668,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,train,13,0,1,504180
pos,POS-C032669,Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,train,8,0,1,88260
pos,POS-C032670,Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1,train,5,0,1,56310
pos,POS-C032671,Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,train,8,0,1,509109
pos,POS-C032672,Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,train,29,0,1,717
pos,POS-C032673,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,train,21,0,1,560053
pos,POS-C032674,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,train,13,0,1,449395
pos,POS-C032675,Nc1ccc(S(=O)(=O)c2ccc(Nc3ncnc4ccccc34)cc2)cc1,train,5,0,1,275764
pos,POS-C032676,Nc1ccc(SCC(=O)Nc2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)sc3c2)cc1,train,8,0,1,347823
pos,POS-C032677,Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1,train,5,0,1,54774
pos,POS-C032678,Nc1ccc(Sc2nnnn2-c2ccccc2)c(Cl)c1,train,8,0,1,35953
pos,POS-C032680,Nc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2,train,8,0,1,40443
pos,POS-C032681,Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21,train,6,0,1,273832
pos,POS-C032682,Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21,train,10,0,1,273838
pos,POS-C032683,Nc1ccc2cc3ccc(N)cc3nc2c1,train,16,0,1,37143
pos,POS-C032684,Nc1ccc2nc(SCc3ccc(C(=O)Nc4nccs4)cc3)sc2c1,train,5,0,1,200916
pos,POS-C032686,Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1,train,7,0,1,200560
pos,POS-C032687,Nc1cccc(-c2ccco2)c1,train,16,0,1,9572
pos,POS-C032688,Nc1cccc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1,train,6,0,1,495806
pos,POS-C032689,Nc1cccc(Nc2ncc(-c3ccc(Cl)cc3)o2)c1,train,5,0,1,83193
pos,POS-C032690,Nc1cccc(S(=O)(=O)N2CCCCCC2)c1,train,8,0,1,31297
pos,POS-C032691,Nc1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1,train,5,0,1,262513
pos,POS-C032692,Nc1cccc2c(=O)[nH][nH]c(=O)c12,train,5,0,1,438168
pos,POS-C032693,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,20,0,2,40395
pos,POS-C032694,Nc1cccc2c1c1c(n2S(=O)(=O)c2ccccc2)CCC1,train,8,0,1,164666
pos,POS-C032695,Nc1cccc2nnn(C3CCC(=O)NC3=O)c(=O)c12,train,5,0,1,22865
pos,POS-C032696,Nc1ccccc1-c1nc2ccccc2[nH]1,train,12,0,1,37131
pos,POS-C032697,Nc1ccccc1C(=O)CC(N)C(=O)O,train,5,0,1,446892
pos,POS-C032698,Nc1ccccc1C(=O)C[C@@H](N)C(=O)O,train,5,0,1,446882
pos,POS-C032699,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,train,5,0,1,446877
pos,POS-C032700,Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1,train,8,0,1,243675
pos,POS-C032701,Nc1ccccc1CCCCCCC(=O)O,train,8,0,1,50703
pos,POS-C032702,Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,train,5,0,1,480323
pos,POS-C032703,Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1,train,8,0,1,294897
pos,POS-C032705,Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1,train,8,0,1,309072
pos,POS-C032706,Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1,train,16,0,1,349453
pos,POS-C032707,Nc1ccccc1NC(=O)c1cnccn1,train,5,0,1,10879
pos,POS-C032710,Nc1cccnc1S(=O)(=O)c1cccc(C(F)(F)F)c1,train,8,0,1,506573
pos,POS-C032711,Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1,train,13,0,1,436111
pos,POS-C032712,Nc1ccn([C@@H]2C(F)=C(CO)[C@@H](O)[C@H]2O)c(=O)n1,train,5,0,1,2499
pos,POS-C032713,Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1,train,10,0,1,435407
pos,POS-C032715,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1,train,28,0,1,559082
pos,POS-C032716,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1,train,20,0,1,559212
pos,POS-C032717,Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,train,10,0,1,559207
pos,POS-C032718,Nc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1,train,5,0,1,442697
pos,POS-C032720,Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,train,10,0,1,441848
pos,POS-C032722,Nc1ccn2ncc(C(=O)N3CCOC(C(F)(F)F)C3)c2c1,train,5,0,1,39939
pos,POS-C032723,Nc1ccnc2c1CN(CC(=O)NCC1CCC1)CC2,train,8,0,1,110931
pos,POS-C032724,Nc1cn(Cc2ccc(C(=O)NC3CC3)cc2)nc1C(F)(F)F,train,8,0,1,89851
pos,POS-C032725,Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1,train,5,0,1,355371
pos,POS-C032729,Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)ccc12,train,5,0,1,239937
pos,POS-C032730,Nc1nc(-c2ccc(-c3ccccc3)cc2)cs1,train,8,0,1,84272
pos,POS-C032731,Nc1nc(-c2ccc(C(=O)O)cc2)cs1,train,8,0,1,8322
pos,POS-C032732,Nc1nc(-c2ccc(Cl)cc2)nn1C(=O)c1cccs1,train,8,0,1,54797
pos,POS-C032735,Nc1nc(-c2ccccc2)c(CC(=O)O)s1,train,8,0,1,10575
pos,POS-C032737,Nc1nc(-c2ccccc2)nn1S(=O)(=O)c1ccccc1,train,8,0,1,509198
pos,POS-C032738,Nc1nc(-c2ccco2)c2cnn(Cc3ccccc3F)c2n1,train,7,0,1,117418
pos,POS-C032739,Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1C1CC1,train,8,0,1,276535
pos,POS-C032740,Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,train,8,0,1,471797
pos,POS-C032741,Nc1nc(-n2cccn2)nc(-n2cccn2)c1Br,train,5,0,1,7563
pos,POS-C032742,Nc1nc(/C(=C/CC(=O)O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=CCS[C@H]23)cs1,train,13,0,1,88589
pos,POS-C032743,Nc1nc(=O)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(N)[nH]1,train,8,0,1,447241
pos,POS-C032745,Nc1nc(=O)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1,train,21,0,1,539085
pos,POS-C032747,Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)C(=O)N21,train,8,0,1,483015
pos,POS-C032748,Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,train,13,0,1,290888
pos,POS-C032750,Nc1nc(=O)c2nc(C(=O)O)cnc2[nH]1,train,8,0,1,432651
pos,POS-C032752,Nc1nc(=O)c2nc(CNc3ccc(C(=O)O)cc3)cnc2[nH]1,train,5,0,1,58344
pos,POS-C032753,Nc1nc(=O)c2nc([C@H](O)[C@H](O)CO)cnc2[nH]1,train,5,0,1,440255
pos,POS-C032755,Nc1nc(=O)c2ncn(COC(CO)CO)c2[nH]1,train,18,0,1,441883
pos,POS-C032756,Nc1nc(=O)c2ncn(COCCO)c2[nH]1,train,10,0,1,558244
pos,POS-C032757,Nc1nc(=O)c2ncn(C[C@H](CO)CCO)c2[nH]1,train,4,0,1,5089
pos,POS-C032758,Nc1nc(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,train,3,0,1,4790
pos,POS-C032759,Nc1nc(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1,train,5,0,1,3543
pos,POS-C032760,Nc1nc(=O)n(-c2cccc(-c3ccccc3)c2)cc1Cl,train,5,0,1,116957
pos,POS-C032761,Nc1nc(=O)n([C@@H]2CS[C@H](CO)O2)cc1F,train,10,0,1,434809
pos,POS-C032762,Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1I,train,5,0,1,440014
pos,POS-C032763,Nc1nc(=O)n2ccnc2[nH]1,train,5,0,1,427528
pos,POS-C032765,Nc1nc(C(=O)O)c(C(F)(F)F)s1,train,8,0,1,427193
pos,POS-C032766,Nc1nc(C2CC2)c(C(=O)O)s1,train,5,0,1,558202
pos,POS-C032768,Nc1nc(C2CC2)ncc1C(=O)Nc1ccccc1,train,8,0,1,61841
pos,POS-C032769,Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,train,5,0,1,542639
pos,POS-C032772,Nc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1,train,24,0,1,160401
pos,POS-C032774,Nc1nc(CSCc2ccco2)nc(N2CCCCC2)n1,train,16,0,2,74373
pos,POS-C032775,Nc1nc(Cl)cc(N(Cc2cccs2)C2CC2)n1,train,8,0,1,25115
pos,POS-C032777,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,5,0,1,2369
pos,POS-C032779,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,train,5,0,1,2541
pos,POS-C032781,Nc1nc(N)c2nc(-c3cccc(O)c3)cnc2n1,train,5,0,1,448969
pos,POS-C032782,Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,train,12,0,1,22904
pos,POS-C032784,Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,train,13,0,1,444450
pos,POS-C032785,Nc1nc(N)nc(-c2ccc(I)cc2)n1,train,8,0,1,445171
pos,POS-C032786,Nc1nc(N)nc(N)n1,train,5,0,1,419384
pos,POS-C032787,Nc1nc(N)nc(NC2CC2)n1,train,5,0,1,428542
pos,POS-C032788,Nc1nc(N2CCOCC2)nc(N)c1Cc1ccc2c(c1)OCO2,train,15,0,2,140239
pos,POS-C032790,Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](CO)C3)c2n1,train,32,0,1,72564
pos,POS-C032792,Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12,train,6,0,1,386914
pos,POS-C032793,Nc1nc(NCCN2CCOCC2)cc(-c2cccs2)n1,train,17,0,2,74381
pos,POS-C032795,Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12,train,7,0,1,124940
pos,POS-C032797,Nc1nc(N[C@H]2C[C@@H]3CC[C@H]2C3)sc1C(=O)c1ccccc1[N+](=O)[O-],train,8,0,1,172626
pos,POS-C032798,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F,train,8,0,1,83569
pos,POS-C032799,Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,train,4,0,1,456160
pos,POS-C032800,Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2,train,5,0,1,406329
pos,POS-C032802,Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1,train,5,0,1,30602
pos,POS-C032803,Nc1nc(OCc2cc(Br)cs2)c2[nH]cnc2n1,train,5,0,1,7558
pos,POS-C032804,Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCCCO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2n1,train,5,0,1,371954
pos,POS-C032806,Nc1nc(OCc2ccccc2)c2[nH]cnc2n1,train,24,0,1,22820
pos,POS-C032807,Nc1nc(Oc2ccc(I)cc2)cc(=O)[nH]1,train,7,0,1,7970
pos,POS-C032808,Nc1nc(S)c2[nH]cnc2n1,train,13,0,1,500650
pos,POS-C032809,Nc1nc(S)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2n1,train,5,0,1,3469
pos,POS-C032810,Nc1nc(SCC(=O)N2CCCCC2)nc2sc3c(c12)CCCC3,train,6,0,1,470128
pos,POS-C032811,Nc1nc(SCC(=O)Nc2ccc(F)c(Cl)c2)n[nH]1,train,16,0,2,8809
pos,POS-C032812,Nc1nc(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c12)CCC3,train,5,0,1,158482
pos,POS-C032816,Nc1nc2[nH][nH]nc-2c(=O)n1,train,5,0,1,424646
pos,POS-C032817,Nc1nc2c(cc1C(=O)O)CCCC2,train,5,0,1,2644
pos,POS-C032819,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,8,0,1,292164
pos,POS-C032820,Nc1nc2c(s1)CCCC2C(=O)O,train,8,0,1,435113
pos,POS-C032821,Nc1nc2c(s1)C[C@@H](NC(=O)c1ccncc1)CC2,train,8,0,1,42487
pos,POS-C032823,Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)cc1,train,8,0,1,82145
pos,POS-C032826,Nc1nc2cc(Cl)ccc2o1,train,10,0,1,432376
pos,POS-C032827,Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3,train,8,0,1,521770
pos,POS-C032831,Nc1nc2ccc(Oc3ccc4nc(N)sc4c3)cc2s1,train,11,0,2,55746
pos,POS-C032832,Nc1nc2sc3c(c2cc1C(=O)N1CCOCC1)CCCC3,train,8,0,1,138250
pos,POS-C032833,Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)nc1-c1ccc(C(F)(F)F)cc1,train,3,0,1,331186
pos,POS-C032836,Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12,train,18,0,1,374074
pos,POS-C032837,Nc1ncc(Br)cc1-c1ccc2c(c1)CCNC2=O,train,11,0,2,56970
pos,POS-C032838,Nc1ncc(Br)cc1S(=O)(=O)N1CCCCC1,train,8,0,1,4205
pos,POS-C032842,Nc1ncc(CCC(=O)O)s1,train,8,0,1,430706
pos,POS-C032845,Nc1ncc(Cc2cccc(C(=O)O)c2)s1,train,8,0,1,10567
pos,POS-C032846,Nc1ncc(Cl)cc1S(=O)(=O)N1CCCC(O)CC1,train,5,0,1,17087
pos,POS-C032847,Nc1ncc(S(=O)(=O)Nc2cccc3cccnc23)cn1,train,21,0,1,37281
pos,POS-C032848,Nc1ncc2c(c1C(=O)O)CCC2,train,8,0,1,559031
pos,POS-C032849,Nc1ncc2c(n1)CC(c1ccco1)CC2=O,train,5,0,1,22668
pos,POS-C032851,Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1,train,13,0,1,4665
pos,POS-C032853,Nc1nccc(-c2c[nH]c3ccc(Br)cc23)n1,train,8,0,1,506486
pos,POS-C032854,Nc1nccc(-c2ccc(Br)cc2)n1,train,5,0,1,7536
pos,POS-C032855,Nc1nccc(/C=C/c2ccccc2)n1,train,7,0,1,22619
pos,POS-C032856,Nc1nccc(C(F)(F)F)c1C(=O)O,train,8,0,1,432446
pos,POS-C032857,Nc1nccc(C2CCCN(C(=O)c3ccc(Oc4cccnc4)cc3)C2)n1,train,8,0,1,311598
pos,POS-C032858,Nc1nccc(C2CCCN(C(=O)c3cccc(NS(=O)(=O)c4ccc(F)c(F)c4)c3)C2)n1,train,8,0,1,332561
pos,POS-C032859,Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl,train,7,0,1,546659
pos,POS-C032860,Nc1nccc(Oc2ccc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl,train,8,0,1,361709
pos,POS-C032862,Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,8,0,1,448064
pos,POS-C032863,Nc1nccc2cc(C(=O)O)ccc12,train,7,0,1,8124
pos,POS-C032864,Nc1ncccc1-c1cc(Cc2ccc(COc3ccccn3)cc2)no1,train,5,0,1,305663
pos,POS-C032865,Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1,train,5,0,1,391205
pos,POS-C032866,Nc1nccn2c([C@@H]3CC[C@H]4CCC(=O)N4C3)nc(Br)c12,train,10,0,1,65109
pos,POS-C032868,Nc1nccnc1C(=O)Nc1cccc(N2C(=O)CNC2=O)c1,train,8,0,1,58326
pos,POS-C032869,Nc1nccnc1C(=O)Nc1ccccc1-c1ncn[nH]1,train,7,0,1,37346
pos,POS-C032870,Nc1ncn(Cc2ccccc2)c2nc(SCCO)nc1-2,train,16,0,2,64577
pos,POS-C032873,Nc1ncnc(N)c1NC=O,train,5,0,1,427771
pos,POS-C032875,Nc1ncnc(Nc2ccc(Cl)cc2)n1,train,5,0,1,445047
pos,POS-C032878,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCC1,train,8,0,1,544980
pos,POS-C032879,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCNC1,train,8,0,1,334732
pos,POS-C032882,Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCCC2)C1,train,5,0,1,399102
pos,POS-C032883,Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1,train,8,0,1,523394
pos,POS-C032884,Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1,train,5,0,1,170400
pos,POS-C032885,Nc1ncnc2c1c(I)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,8,0,1,14287
pos,POS-C032886,Nc1ncnc2c1c(I)cn2[C@H]1C[C@H](O)[C@@H](CO)O1,train,8,0,1,447953
pos,POS-C032888,Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccccc2)[C@@H](O)[C@H]1O,train,8,0,1,172715
pos,POS-C032889,Nc1ncnc2c1ccn2[C@H]1C[C@H](O)[C@@H](CO)O1,train,5,0,1,16034
pos,POS-C032894,Nc1ncnc2c1ncn2CCC(=O)NC1COc2ccccc2C1,train,8,0,1,173333
pos,POS-C032895,Nc1ncnc2c1ncn2CCOCP(=O)(O)O,train,10,0,1,435888
pos,POS-C032896,Nc1ncnc2c1ncn2C[C@H]1CC[C@@H](C(=O)N2CCCC3(CCCCC3)C2)O1,train,8,0,1,325945
pos,POS-C032897,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,train,8,0,1,2934
pos,POS-C032898,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)[C@@H](O)[C@H]1O,train,8,0,1,494066
pos,POS-C032899,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@H]1O,train,13,0,1,3426
pos,POS-C032900,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,train,8,0,1,2514
pos,POS-C032901,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,train,26,0,1,3528
pos,POS-C032902,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,13,0,1,3533
pos,POS-C032906,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,train,16,0,2,76249
pos,POS-C032907,Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO)O1,train,8,0,1,3396
pos,POS-C032908,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,train,10,0,1,3436
pos,POS-C032909,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,train,8,0,1,4694
pos,POS-C032910,Nc1ncnc2n[nH]c(-c3ccc(Oc4ccccc4)cc3)c12,train,5,0,1,465634
pos,POS-C032911,Nc1ncnc2n[nH]c(Nc3ccc(F)cc3)c12,train,7,0,1,20754
pos,POS-C032912,Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12,train,6,0,1,489158
pos,POS-C032913,Nc1ncnc2nc(SCc3ccc(Cl)cc3Cl)[nH]c12,train,8,0,1,34958
pos,POS-C032914,Nc1ncnc2nc[nH]c12,train,31,0,1,427472
pos,POS-C032915,Nc1nn(CC(=O)NC2CCCCC2)cc1Br,train,8,0,1,448338
pos,POS-C032916,Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1,train,7,0,1,550605
pos,POS-C032917,Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,train,14,0,1,444455
pos,POS-C032918,Nc1nnc(-c2ccccc2O)cc1N1CCNCC1,train,5,0,1,69643
pos,POS-C032919,Nc1nnc(CC(=O)N/N=C/c2ccccc2OCc2ccccc2F)s1,train,8,0,1,203750
pos,POS-C032920,Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1,train,13,0,1,248639
pos,POS-C032921,Nc1nnc(CN[C@@H]2C[C@H]2c2ccc(OCc3ccccc3)cc2)o1,train,8,0,1,253896
pos,POS-C032924,Nc1nnc(SCC(=O)Nc2nnc(C(F)(F)F)s2)s1,train,5,0,1,432472
pos,POS-C032925,Nc1nnc(SCc2ccccc2CSc2nnc(N)s2)s1,train,5,0,1,24730
pos,POS-C032926,Nc1nnc(Sc2ncc(C(F)(F)F)cc2Cl)s1,train,8,0,1,436649
pos,POS-C032927,Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1,train,5,0,1,427223
pos,POS-C032928,Nc1nnnn1/N=C/c1ccc(-c2ccc(F)c(Cl)c2)o1,train,5,0,1,34531
pos,POS-C032929,Nc1nnnn1/N=C/c1cccc(I)c1,train,10,0,2,437955
pos,POS-C032931,Nc1noc2cc(CNC(=O)C3CC34CCCC4)ccc12,train,8,0,1,137785
pos,POS-C032932,Nc1nonc1C(=O)N/N=C/c1c2ccccc2cc2ccccc12,train,4,0,1,199365
pos,POS-C032933,Nc1nonc1C(=O)N/N=C/c1ccc(N2CCOCC2)cc1,train,5,0,1,67549
pos,POS-C032934,Nc1nonc1C(=O)NCCNCc1c(F)cccc1Cl,train,5,0,1,24966
pos,POS-C032936,Nc1sc(-c2ccccc2)cc1C(=O)Nc1ccc(F)cc1,train,5,0,1,521720
pos,POS-C032937,Nn1c(COc2ccccc2)nnc1SCC(=O)c1ccc2c(c1)CCCC2,train,8,0,1,313757
pos,POS-C032939,Nn1c(Cc2ccccc2)nc2scc(-c3ccc(Cl)cc3)c2c1=O,train,5,0,1,239182
pos,POS-C032941,Nn1c(SCC(=O)NC(=O)NCc2ccccc2)nc2sc3c(c2c1=O)CCCC3,train,4,0,1,285478
pos,POS-C032942,Nn1c(SCC(=O)Nc2ccc3ccccc3c2)nnc1-c1ccc(Cl)c(Cl)c1,train,5,0,1,274322
pos,POS-C032943,Nn1cc(-c2ccccc2)nc1SCc1ccccc1Cl,train,8,0,1,120121
pos,POS-C032945,Nn1nnc2ccccc21,train,5,0,1,500980
pos,POS-C032947,O/N=c1\cc(-c2cc3sccc3cn2)oc2ccc(CCCN3CCOCC3)cc12,train,5,0,1,352323
pos,POS-C032949,O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,train,24,0,2,177966
pos,POS-C032950,O=C(/C=C/CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,train,8,0,1,323753
pos,POS-C032951,O=C(/C=C/CCc1ccc2c(c1)OCO2)N1CCCCC1,train,5,0,1,185487
pos,POS-C032954,O=C(/C=C/c1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO,train,5,0,1,339486
pos,POS-C032955,O=C(/C=C/c1ccc(Cl)cc1)N1CCC2(CC1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2,train,5,0,1,349571
pos,POS-C032956,O=C(/C=C/c1ccc(O)c(O)c1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,278083
pos,POS-C032958,O=C(/C=C/c1ccc(O)c(O)c1)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,train,5,0,1,472522
pos,POS-C032959,O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,train,5,0,1,488363
pos,POS-C032960,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,8,0,1,376323
pos,POS-C032961,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,8,0,1,324769
pos,POS-C032964,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,train,18,0,2,376253
pos,POS-C032965,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,8,0,1,376180
pos,POS-C032967,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,5,0,1,403758
pos,POS-C032968,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,8,0,1,376261
pos,POS-C032971,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,8,0,1,314445
pos,POS-C032973,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,train,5,0,1,415760
pos,POS-C032974,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,5,0,1,383366
pos,POS-C032976,O=C(/C=C/c1ccc(O)cc1)CCCCc1ccc(O)cc1,train,5,0,1,534113
pos,POS-C032978,O=C(/C=C/c1ccc(O)cc1)NCCc1c[nH]c2ccc(O)cc12,train,8,0,1,246472
pos,POS-C032979,O=C(/C=C/c1ccc(O)cc1)NCCc1ccc(O)cc1,train,5,0,1,169429
pos,POS-C032980,O=C(/C=C/c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,5,0,1,208463
pos,POS-C032981,O=C(/C=C/c1ccc(O)cc1)OCC1OC(Oc2ccc3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2O)C(O)C(O)C1O,train,8,0,1,405402
pos,POS-C032982,O=C(/C=C/c1ccc(O)cc1)OC[C@@H](O)COC1OC(CO)C(O)C(O)C1O,train,5,0,1,232542
pos,POS-C032983,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,16,0,1,405410
pos,POS-C032984,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,8,0,1,497970
pos,POS-C032985,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,8,0,1,369192
pos,POS-C032986,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,8,0,1,405441
pos,POS-C032987,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,8,0,1,405375
pos,POS-C032990,O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O,train,5,0,1,84610
pos,POS-C032991,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,6,0,1,314921
pos,POS-C032992,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,train,5,0,1,387488
pos,POS-C032993,O=C(/C=C/c1ccc(O)cc1)c1ccccc1,train,5,0,1,84510
pos,POS-C032994,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,5,0,1,314916
pos,POS-C032995,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,5,0,1,387483
pos,POS-C032996,O=C(/C=C/c1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1,train,7,0,1,527046
pos,POS-C032998,O=C(/C=C/c1ccc2ccccc2n1)c1ccncc1,train,8,0,1,156852
pos,POS-C033002,O=C(/C=C/c1ccccc1)NCCc1ccccc1,train,8,0,1,467594
pos,POS-C033004,O=C(/C=C/c1ccccc1)c1c(O)cc(O)cc1O,train,8,0,1,84653
pos,POS-C033005,O=C(/C=C/c1ccccc1)c1ccc(O)cc1,train,5,0,1,84505
pos,POS-C033006,O=C(/C=C/c1ccccc1O)c1ccccc1,train,5,0,1,84532
pos,POS-C033007,O=C(/C=C/c1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,train,8,0,1,549520
pos,POS-C033008,O=C(/C=C/c1cccnc1)c1ccncc1,train,6,0,1,36163
pos,POS-C033009,O=C(/C=C/c1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,train,8,0,1,546645
pos,POS-C033012,O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1,train,5,0,1,548670
pos,POS-C033013,O=C(C(CO)c1ccccc1)N(Cc1ccccc1F)C1CC1,train,8,0,1,252063
pos,POS-C033014,O=C(C(NC(=O)N1CCCC2CC21)c1ccccc1)N1CCOCC1,train,5,0,1,267095
pos,POS-C033015,O=C(C(O)C(O)c1nc2ccccc2[nH]1)N1CCN(c2ncccn2)CC1,train,8,0,1,219732
pos,POS-C033018,O=C(C(O)c1cc(Cl)cc(Cl)c1)N1CCc2[nH]ncc2C1,train,5,0,1,453608
pos,POS-C033020,O=C(C(O)c1cccc(C(F)(F)F)c1)N1CCn2ccnc2C1,train,8,0,1,87467
pos,POS-C033023,O=C(C(c1ccccc1)c1ccccc1)N1CCCc2ccccc21,train,8,0,1,350348
pos,POS-C033024,O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3ncccc23)CC1,train,8,0,1,405924
pos,POS-C033026,O=C(C(c1ccccc1)c1ccccc1)N1CCN(c2ccc(-c3ccco3)nn2)CC1,train,5,0,1,384237
pos,POS-C033027,O=C(C(c1ccccc1)c1ccccc1)N1CCc2[nH]c3ccccc3c2C1,train,5,0,1,374400
pos,POS-C033028,O=C(C(c1ccccc1)n1cccn1)N1CCC(N2CCNCC2)C1,train,8,0,1,267521
pos,POS-C033029,O=C(C(c1ccccc1)n1sc2ccccc2c1=O)N1C[C@H](CO)[C@@H](CO)C1,train,8,0,1,313241
pos,POS-C033030,O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccccc1Cl,train,5,0,1,307907
pos,POS-C033031,O=C(C1=C(O)C(=O)N(CCOCCO)C1c1ccccn1)c1cccs1,train,16,0,1,211042
pos,POS-C033032,O=C(C1=C(c2ccccc2)SCCO1)N(Cc1cccc2ccccc12)c1ccccn1,train,8,0,1,390841
pos,POS-C033033,O=C(C1=C2c3ccccc3S(=O)(=O)N2CC1)N1CCOCC1,train,10,0,1,93752
pos,POS-C033034,O=C(C1=NN(c2ccccc2)C2(SCC(=O)N2c2ccccc2)S1)c1cccs1,train,4,0,1,302953
pos,POS-C033036,O=C(C1CC(=O)N(C2CCOCC2)C1)N1CCC(c2ccc3cccnc3n2)CC1,train,8,0,1,357915
pos,POS-C033038,O=C(C1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1)N1CC(C2CCOCC2)C1,train,5,0,1,257936
pos,POS-C033039,O=C(C1CC(=O)N(c2ccc(Cl)cc2)C1)N1CCC(CSc2ccccn2)CC1,train,8,0,1,337107
pos,POS-C033043,O=C(C1CC(F)(F)C1)N1CCC(COc2ccc3nc(C4CC4)cn3n2)CC1,train,8,0,1,291838
pos,POS-C033044,O=C(C1CC(c2ccccc2)=NO1)N1CCCC1c1cccnc1,train,8,0,1,249046
pos,POS-C033045,O=C(C1CC1(c1ccccc1)c1ccccc1)N1CCCCC1,train,9,0,1,316386
pos,POS-C033046,O=C(C1CC1)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21,train,8,0,1,134002
pos,POS-C033047,O=C(C1CC1)N1CCCC(c2nc(Cc3ccc4[nH]ncc4c3)no2)C1,train,8,0,1,257173
pos,POS-C033050,O=C(C1CC1)N1CCCc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc21,train,5,0,1,533277
pos,POS-C033053,O=C(C1CC1)N1CCN(Cc2csc(-c3ccccc3)n2)CC1,train,5,0,1,221817
pos,POS-C033054,O=C(C1CC1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1,train,5,0,1,138166
pos,POS-C033055,O=C(C1CC1)N1CCN(c2nccc(C(F)(F)F)n2)CC1,train,8,0,1,43189
pos,POS-C033056,O=C(C1CC1)N1CCN(c2ncnc3ccc(F)cc23)CC1,train,8,0,1,517288
pos,POS-C033058,O=C(C1CC1)N1CC[C@@H](Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1,train,8,0,1,494892
pos,POS-C033059,O=C(C1CC1)N1CCc2ccc(S(=O)(=O)NCc3ccn[nH]3)cc21,train,5,0,1,135923
pos,POS-C033062,O=C(C1CC12CCCc1ccccc12)N1CCCC(N2CCNCC2=O)C1,train,5,0,1,344241
pos,POS-C033065,O=C(C1CC1c1c(F)cccc1F)N1CCC(N2CCS(=O)(=O)CC2)CC1,train,5,0,1,480587
pos,POS-C033066,O=C(C1CC1c1ccc(Cl)cc1Cl)N1CCCC(N2CCNCC2=O)C1,train,5,0,1,261167
pos,POS-C033067,O=C(C1CC1c1ccc2ccccc2c1)N1CCn2c(nnc2C2CCCC2)C1,train,7,0,1,493955
pos,POS-C033068,O=C(C1CC2CCC1C2)N1CCN(C(=O)C2CC3CCC2C3)CC1,train,5,0,1,300830
pos,POS-C033069,O=C(C1CC2CCC1C2)N1CCN(c2cccc(Cl)c2)CC1,train,8,0,1,226720
pos,POS-C033070,O=C(C1CC=CCC1)N(CCc1cccs1)Cc1ccoc1,train,8,0,1,222666
pos,POS-C033071,O=C(C1CC=CCC1)N(Cc1ccccc1)Cc1ccccc1,train,8,0,1,316352
pos,POS-C033072,O=C(C1CC=CCC1)N(Cc1cccs1)C1CCOCC1,train,8,0,1,191681
pos,POS-C033073,O=C(C1CC=CCC1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1,train,8,0,1,134357
pos,POS-C033074,O=C(C1CC=CCC1)N1CCC(COc2ccncc2Cl)CC1,train,8,0,1,226782
pos,POS-C033075,O=C(C1CC=CCC1)N1CCC(S(=O)(=O)Cc2ccco2)C1,train,8,0,1,147503
pos,POS-C033076,O=C(C1CCC(C(=O)N2CCCCC2)CC1)N1CCCCC1,train,8,0,1,477405
pos,POS-C033077,O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,train,13,0,1,468500
pos,POS-C033078,O=C(C1CCC(F)(F)CC1)N1CCC(C(=O)O)(c2ccccc2)C1,train,8,0,1,220336
pos,POS-C033081,O=C(C1CCC(OCC2CCCO2)CC1)N1CCC(c2ccccc2)CC1,train,8,0,1,548205
pos,POS-C033082,O=C(C1CCC1)N1CCC(Oc2ccc(Br)cn2)C1,train,5,0,1,454403
pos,POS-C033083,O=C(C1CCC1)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1,train,5,0,1,463142
pos,POS-C033084,O=C(C1CCC1)N1CCC(c2cnn(-c3ccccc3)c2)CC1,train,16,0,2,261721
pos,POS-C033085,O=C(C1CCC1)N1CCCC1Cn1cnc2ccccc21,train,8,0,1,182805
pos,POS-C033086,O=C(C1CCCC1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1,train,5,0,1,478440
pos,POS-C033088,O=C(C1CCCC1)N1CCC(S(=O)(=O)Cc2ccco2)CC1,train,8,0,1,152080
pos,POS-C033089,O=C(C1CCCC1)N1CCC(c2noc(-c3ccccc3)n2)CC1,train,8,0,1,480502
pos,POS-C033090,O=C(C1CCCC1)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,train,8,0,1,216123
pos,POS-C033095,O=C(C1CCCC2CC21)N1CCC2(C1)CN(c1ncc3c(n1)COC3)C2,train,8,0,1,296793
pos,POS-C033098,O=C(C1CCCCC1)N1CCCC(c2nc3ccccc3[nH]2)C1,train,8,0,1,266720
pos,POS-C033101,O=C(C1CCCCN1C(=O)c1ccc(N2CCCC2)nn1)N1CCOCC1,train,5,0,1,536538
pos,POS-C033102,O=C(C1CCCCN1Cc1cc(-c2ccccc2)no1)N1CCOCC1,train,8,0,1,484346
pos,POS-C033104,O=C(C1CCCCO1)N1CC2CN(c3ncccn3)CC2C1,train,7,0,1,149057
pos,POS-C033105,O=C(C1CCCCO1)N1CCC(COc2ccc3nnc(C4CC4)n3n2)C1,train,8,0,1,267729
pos,POS-C033107,O=C(C1CCCCO1)N1CCC(Cc2cccnc2)CC1,train,8,0,1,470908
pos,POS-C033109,O=C(C1CCCN(Cc2ccccc2Cl)C1)N1CCSCC1,train,8,0,1,189408
pos,POS-C033113,O=C(C1CCCN(Cc2nnc(C3CCOC3)o2)C1)N1CCSCC1,train,8,0,1,526797
pos,POS-C033114,O=C(C1CCCN(c2ccc(-c3ccccc3)nn2)C1)N1CCN(C2CCCCC2)CC1,train,5,0,1,389180
pos,POS-C033115,O=C(C1CCCN(c2ccc(-c3ccccc3)nn2)C1)N1CCN(c2ccccc2)CC1,train,8,0,1,386885
pos,POS-C033116,O=C(C1CCCN(c2ccnc3ccccc23)C1)N1CCSCC1,train,6,0,1,262554
pos,POS-C033117,O=C(C1CCCN(c2ccncc2Cl)C1)N1CCSCC1,train,6,0,1,105279
pos,POS-C033118,O=C(C1CCCN(c2cnc3nccnc3c2)C1)N1CCC(Cc2ccccc2)CC1,train,8,0,1,379588
pos,POS-C033119,O=C(C1CCCN(c2nc(C3CC3)ns2)C1)N1CCSCC1,train,8,0,1,111272
pos,POS-C033123,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCC(n2ccnc2)CC1,train,8,0,1,543260
pos,POS-C033124,O=C(C1CCCN1C(=O)Cc1ccccc1)N1CCCN(c2ncccc2F)CC1,train,8,0,1,356756
pos,POS-C033125,O=C(C1CCCN1C(=O)OCc1ccccc1)N1CCOCC1,train,5,0,1,187224
pos,POS-C033126,O=C(C1CCCN1C(=O)c1ccccc1)N1CCOCC1,train,5,0,1,142450
pos,POS-C033127,O=C(C1CCCN1C(=O)c1ccccc1OC(F)F)N1CC(C2CCOCC2)C1,train,5,0,1,543047
pos,POS-C033128,O=C(C1CCCN1S(=O)(=O)C1CC1)N1CCNCC1,train,5,0,1,33024
pos,POS-C033129,O=C(C1CCCN1S(=O)(=O)c1ccccc1F)N1CCNCC1,train,5,0,1,459459
pos,POS-C033130,O=C(C1CCCN1S(=O)(=O)c1cccs1)N1CCNCC1,train,8,0,1,50341
pos,POS-C033131,O=C(C1CCCN1c1nnc(N2CCCC2=O)s1)N1CCN(c2ccccn2)CC1,train,8,0,1,295792
pos,POS-C033132,O=C(C1CCCO1)N1CC(Cn2cc(Br)cn2)C1,train,5,0,1,28768
pos,POS-C033133,O=C(C1CCCO1)N1CCC(N2CCC(Oc3ccc(C(F)(F)F)cn3)CC2)CC1,train,8,0,1,488540
pos,POS-C033135,O=C(C1CCCO1)N1CCC(c2n[nH]c(=O)o2)CC1,train,5,0,1,30502
pos,POS-C033136,O=C(C1CCCO1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1,train,5,0,1,528260
pos,POS-C033137,O=C(C1CCCOC1)N1CCC(OCc2ccccc2)CC1,train,8,0,1,476900
pos,POS-C033140,O=C(C1CCCc2ccccc21)N1CCC(c2c[nH]c3ncccc23)CC1,train,8,0,1,354679
pos,POS-C033141,O=C(C1CCN(C(=O)N2CCCC2)CC1)N1CCC(c2n[nH]c(=O)o2)CC1,train,5,0,1,236344
pos,POS-C033143,O=C(C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1)N1CCN(c2ccccc2)CC1,train,8,0,1,406321
pos,POS-C033144,O=C(C1CCN(S(=O)(=O)c2ccc(-c3ccn[nH]3)o2)CC1)N1CCN(c2ccccn2)CC1,train,8,0,1,341449
pos,POS-C033146,O=C(C1CCN(c2cc(N3CCCCC3)ncn2)CC1)N1CCCC1,train,7,0,1,272049
pos,POS-C033147,O=C(C1CCN(c2ccc(-c3ccccc3)nn2)CC1)N1CCN(c2ccccc2F)CC1,train,8,0,1,386187
pos,POS-C033148,O=C(C1CCN(c2ccc(F)cc2)C1=O)N1CCC(N2CCNC2=O)CC1,train,5,0,1,261615
pos,POS-C033150,O=C(C1CCN(c2cnc(N3CCSCC3)nc2)CC1)N1CCC2(CC1)OCCO2,train,5,0,1,326540
pos,POS-C033151,O=C(C1CCN(c2cnccn2)CC1)N1CCC[C@@H]1CO,train,5,0,1,111018
pos,POS-C033153,O=C(C1CCN(c2nc3ccc(-c4cccnc4)nc3s2)CC1)N1CCCCC1,train,8,0,1,340193
pos,POS-C033154,O=C(C1CCN(c2ncccc2-c2nc(-c3cccc(F)c3)no2)CC1)N1CCC2(CC1)OCCO2,train,5,0,1,386203
pos,POS-C033155,O=C(C1CCN(c2ncccc2C(F)(F)F)CC1)N1CCOCC1,train,8,0,1,141640
pos,POS-C033156,O=C(C1CCOCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1,train,7,0,1,480485
pos,POS-C033158,O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1,train,12,0,1,531355
pos,POS-C033159,O=C(C1CCc2[nH]ncc2C1)N1CCCC1c1ccccc1,train,8,0,1,220727
pos,POS-C033160,O=C(C1CCc2[nH]ncc2C1)N1CCN(CCOc2ccccc2)CC1,train,5,0,1,296817
pos,POS-C033161,O=C(C1CCc2ccccc2O1)N1CC(N2CC3CCCC3C2)C1,train,8,0,1,296543
pos,POS-C033162,O=C(C1CCc2ccccc2O1)N1CCC(COc2ccc(C3CC3)nn2)CC1,train,8,0,1,547528
pos,POS-C033163,O=C(C1CCc2cn[nH]c2C1)N1CCCC(Cn2ccnn2)C1,train,8,0,1,520669
pos,POS-C033164,O=C(C1CCc2n[nH]nc2C1)N1CCn2c(cnc2C(F)(F)F)C1,train,5,0,1,63691
pos,POS-C033165,O=C(C1CCc2nc[nH]c2C1)N1CCC(Cc2ccccc2)C1,train,8,0,1,261759
pos,POS-C033166,O=C(C1CCc2nncn2C1)N1CCC(C(F)(F)F)CC1,train,8,0,1,46670
pos,POS-C033168,O=C(C1CN(CCn2nccn2)CCO1)N1CCSCC1,train,8,0,1,52299
pos,POS-C033171,O=C(C1CN(Cc2ccccc2C(F)(F)F)CCO1)N1CCSCC1,train,8,0,1,182480
pos,POS-C033172,O=C(C1CN(Cc2ccncc2)CCO1)N1CCSCC1,train,8,0,1,108496
pos,POS-C033173,O=C(C1CN(Cc2nc3c(s2)CCC3)CCO1)N1CCCC1,train,9,0,1,150533
pos,POS-C033174,O=C(C1CN(c2cccc(C(F)(F)F)n2)CCO1)N1CCCC1,train,8,0,1,98667
pos,POS-C033175,O=C(C1CN(c2ccnc3ccccc23)CCO1)N1CCCC1,train,5,0,1,530573
pos,POS-C033177,O=C(C1CN(c2nc3cc(Cl)ccc3o2)CCO1)N1CCCC1,train,5,0,1,462457
pos,POS-C033180,O=C(C1CN(c2ncc(F)cn2)CCO1)N1CCSCC1,train,8,0,1,46802
pos,POS-C033181,O=C(C1CN(c2nccn3nc(C4CC4)cc23)CCO1)N1CCCC1,train,8,0,1,229419
pos,POS-C033182,O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1,train,8,0,1,455259
pos,POS-C033183,O=C(C1COc2ccccc21)N1CCC(C(=O)O)(C(F)(F)F)C1,train,5,0,1,87588
pos,POS-C033184,O=C(C1COc2ccccc2C1)N1CCC(C(=O)O)(C(F)(F)F)C1,train,5,0,1,126367
pos,POS-C033185,O=C(C1COc2ccccc2O1)N1CC(OCC2CCOC2)C1,train,8,0,1,525876
pos,POS-C033189,O=C(C1CSCN1C(=O)CC1CCc2ccccc2C1)N1CCCC1,train,8,0,1,296565
pos,POS-C033191,O=C(C1Cc2ccccc2CN1C(=O)Cc1ccc(C(F)F)cc1)N1CCCC1,train,5,0,1,353214
pos,POS-C033193,O=C(C1OC1/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,train,5,0,1,468862
pos,POS-C033194,O=C(C1OCCc2ccccc21)N1CCC(Oc2cnccn2)C1,train,5,0,1,213768
pos,POS-C033195,O=C(C1OCCc2ccccc21)N1CCC(c2ccc3cccnc3n2)CC1,train,5,0,1,547017
pos,POS-C033198,O=C(CC(F)(F)F)Nc1cccc(-c2cn3c(n2)CCCC3)c1,train,7,0,1,516741
pos,POS-C033199,O=C(CC(NC1CCCC1)C(=O)O)Nc1cccc(Cl)c1,train,5,0,1,101967
pos,POS-C033200,O=C(CC(NCCc1ccccc1)C(=O)O)Nc1ccc(OC(F)F)cc1,train,7,0,1,251579
pos,POS-C033202,O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,train,8,0,1,410417
pos,POS-C033206,O=C(CC(c1ccccc1)c1ccccc1)Nc1cc(N2CCOCC2)ncn1,train,7,0,1,353718
pos,POS-C033207,O=C(CC(c1ccccc1)c1ccccc1)Nc1cccnc1Cl,train,5,0,1,276141
pos,POS-C033209,O=C(CC(c1ccccc1)n1cccc1)Nc1ccc(Cl)cn1,train,8,0,1,203164
pos,POS-C033210,O=C(CC(c1ccccc1)n1cccc1)Nc1ccc(Cl)nc1,train,8,0,1,203151
pos,POS-C033212,O=C(CC(c1ccsc1)n1cccc1)NCCc1cnc[nH]1,train,8,0,1,518214
pos,POS-C033213,O=C(CC(c1ccsc1)n1cccc1)NCCc1nc(-c2ccccn2)no1,train,5,0,1,482161
pos,POS-C033214,O=C(CC(c1ccsc1)n1cccc1)NCCn1cccn1,train,8,0,1,518103
pos,POS-C033215,O=C(CC(c1ccsc1)n1cccc1)NCCn1ccnc1,train,8,0,1,518132
pos,POS-C033216,O=C(CC(c1ccsc1)n1cccc1)NCc1ccccn1,train,8,0,1,168485
pos,POS-C033220,O=C(CC1(Cn2cnnn2)CCCCC1)NCCc1c[nH]c2ccc(Cl)cc12,train,5,0,1,294451
pos,POS-C033221,O=C(CC1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21)c1ccccn1,train,8,0,1,348234
pos,POS-C033223,O=C(CC1(O)C(=O)Nc2ccccc21)CC1(O)C(=O)Nc2ccccc21,train,5,0,1,241808
pos,POS-C033224,O=C(CC1(O)C(=O)Nc2ccccc21)c1ccc2ccccc2c1,train,5,0,1,275009
pos,POS-C033225,O=C(CC1(O)CCCCC1)NCCc1nc(=O)o[nH]1,train,5,0,1,450697
pos,POS-C033226,O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1,train,5,0,1,323735
pos,POS-C033227,O=C(CC1(n2cccc2)CCCCC1)N1CCN(Cc2cccnc2)CC1,train,8,0,1,345068
pos,POS-C033230,O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,train,8,0,1,485053
pos,POS-C033231,O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,train,7,0,1,550422
pos,POS-C033232,O=C(CC1=CCCCC1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,259044
pos,POS-C033235,O=C(CC1CC(F)(F)C1)N1CCC(n2cnc3ccccc3c2=O)CC1,train,8,0,1,255070
pos,POS-C033237,O=C(CC1CC1)N1CCC(COc2ccncc2Cl)CC1,train,5,0,1,144766
pos,POS-C033238,O=C(CC1CC1)N1CCC(n2nnc3ccsc3c2=O)CC1,train,10,0,2,100264
pos,POS-C033239,O=C(CC1CC1)NCC(O)c1ccc(-c2cccs2)cc1,train,5,0,1,177925
pos,POS-C033240,O=C(CC1CC1)NS(=O)(=O)N1CCc2sccc2C1,train,5,0,1,505943
pos,POS-C033241,O=C(CC1CC2CCC(C1)N2)N1CCN(C(=O)C2CCCO2)CC1,train,8,0,1,237370
pos,POS-C033243,O=C(CC1CC2CCC(C1)N2)Nc1ccc2nc(-c3ccco3)[nH]c2c1,train,5,0,1,287586
pos,POS-C033246,O=C(CC1CCCC(=O)N1)NCc1nnc(C2CC2)n1C1CC1,train,8,0,1,151494
pos,POS-C033247,O=C(CC1CCCC(=O)N1)Nc1ccc(Oc2ccccc2F)nc1,train,8,0,1,209580
pos,POS-C033248,O=C(CC1CCCC(=O)N1)Nc1cn(-c2ccccc2)nn1,train,5,0,1,97396
pos,POS-C033249,O=C(CC1CCCC(=O)N1)Nc1nn(CC(F)(F)F)cc1Cl,train,8,0,1,26236
pos,POS-C033251,O=C(CC1CCCC1)N(CCc1cccs1)Cc1ccoc1,train,13,0,2,229671
pos,POS-C033252,O=C(CC1CCCC1)N1CC(c2nc(-c3ncccn3)no2)C1,train,13,0,1,139987
pos,POS-C033254,O=C(CC1CCCC1)N1CCC(N2CCNCC2)C1,train,8,0,1,115013
pos,POS-C033256,O=C(CC1CCCC1)N1CCCCC1c1nncn1CC1CC1,train,5,0,1,236930
pos,POS-C033257,O=C(CC1CCCC1)N1CCN(CC(O)c2cccs2)CC1,train,8,0,1,195597
pos,POS-C033260,O=C(CC1CCCC1)NC1CCC(c2nc(CC3CC3)no2)CC1,train,8,0,1,271792
pos,POS-C033261,O=C(CC1CCCC1)NCC1CCN(C2CCOCC2)CC1,train,5,0,1,477434
pos,POS-C033262,O=C(CC1CCCC1)NCCn1nc(-c2ccc(Cl)cc2)ccc1=O,train,5,0,1,258054
pos,POS-C033263,O=C(CC1CCCC1)NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21,train,8,0,1,316927
pos,POS-C033264,O=C(CC1CCCC1)NCc1cc(-c2ccc3c(c2)OCO3)on1,train,8,0,1,217955
pos,POS-C033265,O=C(CC1CCCC1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12,train,5,0,1,491822
pos,POS-C033267,O=C(CC1CCCCC1)N1CCCSCC1CN1CCOCC1,train,8,0,1,238051
pos,POS-C033268,O=C(CC1CCCCC1)NC(Cc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1,train,8,0,1,388745
pos,POS-C033269,O=C(CC1CCCCC1)NC1CCC(C(=O)NCc2ccccn2)CC1,train,8,0,1,326341
pos,POS-C033271,O=C(CC1CCCCC1)NCC1CC(=O)N(c2ccccc2)C1,train,8,0,1,536172
pos,POS-C033272,O=C(CC1CCCCC1)Nc1cccc(-n2cnnn2)c1,train,5,0,1,103660
pos,POS-C033273,O=C(CC1CCCCC1)Nc1cccc2[nH]ccc12,train,8,0,1,142155
pos,POS-C033276,O=C(CC1CCCNCC1)NCc1ccc[nH]c1=O,train,8,0,1,76748
pos,POS-C033277,O=C(CC1CCCO1)NCCc1c[nH]c2ncccc12,train,8,0,1,102702
pos,POS-C033278,O=C(CC1CCCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1,train,8,0,1,270923
pos,POS-C033279,O=C(CC1CCCS(=O)(=O)C1)N1CCCC1CN1CCCCC1,train,8,0,1,197704
pos,POS-C033280,O=C(CC1CCN(C(=O)NCc2ccccc2)CC1)N1CCCC1,train,8,0,1,270064
pos,POS-C033282,O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1,train,8,0,1,525900
pos,POS-C033283,O=C(CC1CCN(c2nnc(-c3ccon3)s2)CC1)NC1CCCC1,train,5,0,1,470529
pos,POS-C033286,O=C(CC1CCS(=O)(=O)C1)NNC(=O)C1CCCCC1,train,5,0,1,52870
pos,POS-C033287,O=C(CC1CCS(=O)(=O)C1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,469081
pos,POS-C033288,O=C(CC1CCS(=O)(=O)C1)Nc1ccc(Br)cn1,train,5,0,1,504358
pos,POS-C033289,O=C(CC1CCc2ccccc2C1)N1CCC(c2nnc3n2CCNC3)CC1,train,8,0,1,344579
pos,POS-C033290,O=C(CC1CNC2CCCCC12)Nc1cncc(-c2ccn[nH]2)c1,train,5,0,1,228988
pos,POS-C033293,O=C(CC1CSc2nc3c(c(=O)n21)CCCC3)N1CCOCC1,train,5,0,1,145754
pos,POS-C033294,O=C(CC1CSc2nccc(=O)n21)NC1CCCCCC1,train,5,0,1,108491
pos,POS-C033296,O=C(CC1CSc2nccc(=O)n21)NCc1cccnc1,train,8,0,1,61982
pos,POS-C033297,O=C(CC1NC(=O)N(CCc2ccccc2)C1=O)N[C@H](CO)Cc1ccccc1,train,5,0,1,339761
pos,POS-C033299,O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1ccc(OC(F)F)cc1,train,5,0,1,304049
pos,POS-C033300,O=C(CC1Nc2ccccc2NC1=O)NCCc1ccccc1,train,5,0,1,473943
pos,POS-C033301,O=C(CC1OCCc2ccccc21)NCc1ccccc1,train,8,0,1,215344
pos,POS-C033302,O=C(CC1OCCc2ccccc21)NS(=O)(=O)c1ccccc1,train,5,0,1,169627
pos,POS-C033304,O=C(CC1Sc2ccccc2NC1=O)NCc1cccnc1,train,5,0,1,124190
pos,POS-C033305,O=C(CC1Sc2ccccc2NC1=O)Nc1nncs1,train,5,0,1,22046
pos,POS-C033307,O=C(CC=Cc1ccccc1F)N[C@H]1CCN(c2cc(=O)[nH]c(=O)[nH]2)C1,train,8,0,1,213324
pos,POS-C033309,O=C(CCC(=O)N/N=C/c1ccc[nH]1)N/N=C/c1ccc[nH]1,train,10,0,1,67468
pos,POS-C033310,O=C(CCC(=O)N1CC(c2nc(-c3cnccn3)no2)C1)c1ccccc1,train,5,0,1,244136
pos,POS-C033311,O=C(CCC(=O)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1)c1ccccc1,train,8,0,1,387823
pos,POS-C033313,O=C(CCC(=O)N1CCC(c2ccccc2)=N1)N1CCCC(Cn2ccnn2)C1,train,8,0,1,322272
pos,POS-C033314,O=C(CCC(=O)N1CCCC1c1nc2ccccc2s1)NCCc1c[nH]c2ccccc12,train,8,0,1,377307
pos,POS-C033315,O=C(CCC(=O)N1CCc2sccc2C1)NC(C(=O)O)c1ccccc1F,train,5,0,1,533318
pos,POS-C033317,O=C(CCC(=O)Nc1ccccc1)NNC(=O)c1ccco1,train,5,0,1,90905
pos,POS-C033319,O=C(CCC(=O)Nc1noc2ccccc12)Nc1ccc(F)cc1,train,5,0,1,159479
pos,POS-C033320,O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1,train,5,0,1,205243
pos,POS-C033321,O=C(CCC(=O)c1ccccc1)NCCc1c[nH]c2ccccc12,train,8,0,1,282432
pos,POS-C033325,O=C(CCC(F)(F)F)N1CCN(S(=O)(=O)Cc2ccccc2)CC1,train,4,0,1,102303
pos,POS-C033326,O=C(CCC(F)(F)F)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,train,5,0,1,98692
pos,POS-C033327,O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OCCCCO[N+](=O)[O-],train,13,0,1,396692
pos,POS-C033328,O=C(CCC1CCC1)NCc1ccc(C(=O)O)cc1,train,5,0,1,104566
pos,POS-C033330,O=C(CCC1CCCC1)N1CCCN(c2nnc3ccccn23)CC1,train,8,0,1,270578
pos,POS-C033331,O=C(CCC1CCCC1)N1CCN(C(=O)c2ccco2)CC1,train,5,0,1,192602
pos,POS-C033332,O=C(CCC1CCCC1)NCC(=O)N1CCCC2(C1)OCc1ccccc12,train,8,0,1,345031
pos,POS-C033333,O=C(CCC1CCCC1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,train,8,0,1,297645
pos,POS-C033334,O=C(CCC1CCCC1)NCCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,326589
pos,POS-C033335,O=C(CCC1CCCC1)Nc1ccc(C(=O)c2ccccc2)cc1,train,8,0,1,316497
pos,POS-C033337,O=C(CCC1CCCC1)Nc1nc(-c2ccc(F)cc2)cs1,train,8,0,1,174834
pos,POS-C033338,O=C(CCC1CCCC1)Nc1nc2ccc(Cl)cc2s1,train,5,0,1,95198
pos,POS-C033340,O=C(CCC1CCCCC1)N1CCN(C(=O)C2CCS(=O)(=O)C2)CC1,train,5,0,1,237730
pos,POS-C033341,O=C(CCC1CCCCC1)NCc1ccc(Cl)c(Cl)c1,train,8,0,1,144743
pos,POS-C033342,O=C(CCC1CCCCC1)Nc1cccc(Br)c1,train,5,0,1,105074
pos,POS-C033343,O=C(CCC1CCCCC1)Nc1cccc(N2CCCC2)c1,train,5,0,1,271121
pos,POS-C033344,O=C(CCC1CCCCCC1)N1CCC(c2cnco2)CC1,train,5,0,1,236679
pos,POS-C033345,O=C(CCC1CCCCO1)N1CCN(c2cc(C3CC3)[nH]n2)CC1,train,8,0,1,532044
pos,POS-C033346,O=C(CCC1CCCNC1)NCc1ccccc1C(=O)O,train,5,0,1,148226
pos,POS-C033347,O=C(CCC1CCCO1)Nc1nc2ccc(Cl)cc2s1,train,8,0,1,62942
pos,POS-C033349,O=C(CCC1CCNC1)N1CCC(COCc2ccccc2)C1,train,8,0,1,271160
pos,POS-C033350,O=C(CCC1CCNC1)NC1CC(=O)N(c2cccc(C(F)(F)F)c2)C1,train,5,0,1,223674
pos,POS-C033351,O=C(CCC1CCNC1)NC1CCN(c2cccc(Cl)c2)C1=O,train,8,0,1,185889
pos,POS-C033352,O=C(CCC1CCNC1)NCCc1ccc2c(c1)OCCO2,train,5,0,1,192469
pos,POS-C033353,O=C(CCC1CCNC1)NCCn1c(=O)[nH]c2ccccc21,train,5,0,1,148897
pos,POS-C033354,O=C(CCC1CCNC1)Nc1cc(-c2cc(F)cc(F)c2)[nH]n1,train,5,0,1,133755
pos,POS-C033355,O=C(CCC1CCNC1)Nc1ccc(-c2nccs2)cc1,train,5,0,1,139632
pos,POS-C033356,O=C(CCC1CCNC1)Nc1ccc(-n2cccn2)cc1,train,5,0,1,143269
pos,POS-C033359,O=C(CCC1CCNC1)Nc1ccc2nc(C3CC3)sc2c1,train,8,0,1,184059
pos,POS-C033363,O=C(CCC1CCOC1)N1CCOCC1c1noc(-c2ccccc2)n1,train,8,0,1,262444
pos,POS-C033366,O=C(CCC1NC(=O)c2ccccc2NC1=O)NCC(c1ccc(F)cc1)c1c[nH]c2ccccc12,train,8,0,1,397941
pos,POS-C033367,O=C(CCC1NC(=O)c2ccccc2NC1=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,5,0,1,398107
pos,POS-C033368,O=C(CCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,train,8,0,1,536012
pos,POS-C033369,O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,train,5,0,1,481226
pos,POS-C033370,O=C(CCCCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,train,8,0,1,325643
pos,POS-C033371,O=C(CCCCCCC(=O)N/N=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)NO,train,8,0,1,496965
pos,POS-C033372,O=C(CCCCCCC(=O)Nc1ccc(CNC(=O)OCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)cc1)NO,train,6,0,1,413574
pos,POS-C033373,O=C(CCCCCCC(=O)Nc1ccc(CN[C@H](C(=O)OC2CCCC2)c2ccccc2)cc1)NO,train,8,0,1,400600
pos,POS-C033374,O=C(CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@@H](c3ccc(CO)cc3)O2)cc1)NO,train,8,0,1,420012
pos,POS-C033375,O=C(CCCCCCC(=O)Nc1ccccc1)NO,train,16,0,1,511154
pos,POS-C033376,O=C(CCCCCCC(=O)Nc1cccnc1)NO,train,8,0,1,50291
pos,POS-C033377,O=C(CCCCCCCC(=O)NCCO)NCCO,train,8,0,1,53924
pos,POS-C033378,O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,train,5,0,1,543357
pos,POS-C033380,O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1)NO,train,5,0,1,366973
pos,POS-C033381,O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)NO,train,30,0,1,210765
pos,POS-C033382,O=C(CCCCCN1C(=O)c2ccccc2C1=O)NC1CCCC1,train,8,0,1,264208
pos,POS-C033383,O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,train,8,0,1,551133
pos,POS-C033384,O=C(CCCCCn1c(=O)[nH]c2ccccc2c1=O)N1CCc2ccccc2C1,train,8,0,1,354885
pos,POS-C033385,O=C(CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1)NO,train,8,0,1,254732
pos,POS-C033386,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)ON1C(=O)CC(S(=O)(=O)O)C1=O,train,5,0,1,485153
pos,POS-C033387,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21,train,8,0,1,418993
pos,POS-C033388,O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCc1ccc(O)cc1,train,5,0,1,233335
pos,POS-C033390,O=C(CCCN1C(=O)CSc2ncccc21)N1CCN(c2ccccn2)CC1,train,8,0,1,290598
pos,POS-C033393,O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,train,13,0,1,545162
pos,POS-C033395,O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,train,16,0,1,315005
pos,POS-C033397,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,train,8,0,1,355569
pos,POS-C033398,O=C(CCCN1CCC2(CC1)CC(=O)c1ccsc12)c1ccc(F)cc1,train,5,0,1,312919
pos,POS-C033400,O=C(CCCN1CCOC(c2ccccc2)C1)c1ccc(F)cc1,train,8,0,1,286671
pos,POS-C033401,O=C(CCCN1CCc2ccccc2CC1)c1ccc(F)cc1,train,8,0,1,286658
pos,POS-C033402,O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2,train,8,0,1,542232
pos,POS-C033403,O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,train,8,0,1,493765
pos,POS-C033404,O=C(CCCOc1ccc(Cl)cc1Cl)N1CCCC1,train,5,0,1,68026
pos,POS-C033405,O=C(CCCOc1ccc(Cl)cc1Cl)NC1CCCCCC1,train,5,0,1,526083
pos,POS-C033406,O=C(CCCOc1ccc(Cl)cc1Cl)NCC1CCCO1,train,5,0,1,101927
pos,POS-C033408,O=C(CCCOc1ccc(Cl)cc1Cl)Nc1nccs1,train,8,0,1,506990
pos,POS-C033409,O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1cccc(Cl)c1Cl,train,5,0,1,515781
pos,POS-C033410,O=C(CCCS(=O)(=O)c1ccccc1)NCc1ccccc1,train,5,0,1,178050
pos,POS-C033411,O=C(CCCSc1ccc(NC(=O)C2CC2)nn1)NCc1ccccc1Cl,train,8,0,1,254997
pos,POS-C033412,O=C(CCCSc1nc2sc3c(c2c(=O)[nH]1)CCCC3)NCCO,train,8,0,1,463632
pos,POS-C033413,O=C(CCCc1c[nH]c2ccccc12)NCC(=O)NCc1ccco1,train,5,0,1,256335
pos,POS-C033414,O=C(CCCc1c[nH]c2ccccc12)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,train,8,0,1,543268
pos,POS-C033417,O=C(CCCc1ccccc1)N(CCc1cccs1)C1CC1,train,8,0,1,263592
pos,POS-C033418,O=C(CCCc1ccccc1)NC1CCN(c2nnc3ccc(Cl)cn23)CC1,train,5,0,1,316905
pos,POS-C033421,O=C(CCCc1ccccc1)NCc1ccc(-c2ccsc2)o1,train,5,0,1,250559
pos,POS-C033422,O=C(CCCc1ccccc1)Nc1ccc2c(c1)C(=O)NCC2,train,5,0,1,252425
pos,POS-C033425,O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1nncs1,train,10,0,1,57490
pos,POS-C033426,O=C(CCCc1nc(-c2ccccc2)no1)Nc1nccs1,train,5,0,1,88359
pos,POS-C033428,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccncc1,train,8,0,1,467043
pos,POS-C033432,O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCc1cccc(Cl)c1,train,5,0,1,242344
pos,POS-C033433,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NCCC1=CCCCC1,train,8,0,1,484405
pos,POS-C033434,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,5,0,1,311467
pos,POS-C033437,O=C(CCCn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,491871
pos,POS-C033438,O=C(CCCn1cncn1)N1CCn2nc(C3CC3)cc2C1,train,8,0,1,107178
pos,POS-C033439,O=C(CCCn1cnnn1)N1CCCC1c1nc2ccccc2[nH]1,train,8,0,1,518905
pos,POS-C033441,O=C(CCCn1cnnn1)Nc1ccc(Cn2cncn2)cc1,train,5,0,1,67648
pos,POS-C033442,O=C(CCCn1cnnn1)Nc1nc2ccc(OC(F)(F)F)cc2s1,train,8,0,1,36881
pos,POS-C033445,O=C(CCCn1nnc2ccccc2c1=O)Nc1ccc(C(F)(F)F)cc1,train,5,0,1,201695
pos,POS-C033446,O=C(CCN1C(=O)NC2(CCCC2)C1=O)NCCc1ccc2c(c1)OCCO2,train,8,0,1,295205
pos,POS-C033448,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)Nc1cc(Cl)ccc1Cl,train,5,0,1,116863
pos,POS-C033449,O=C(CCN1CCCC1=O)Nc1ccc2cc(Cl)cnc2n1,train,8,0,1,89486
pos,POS-C033451,O=C(CCN1CCCCC1)Nc1c2c(cc3c1CCC3)CCC2,train,9,0,1,298701
pos,POS-C033452,O=C(CCN1CCCCC1)Nc1ccc(C2CCCC2)cc1,train,8,0,1,271100
pos,POS-C033453,O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1,train,10,0,1,332237
pos,POS-C033455,O=C(CCN1Cc2ccccc2C1)c1ccc2c(c1)OCCO2,train,5,0,1,250664
pos,POS-C033456,O=C(CCNC(=O)C1CC(=O)N(Cc2ccccc2)C1)NCc1cccnc1,train,5,0,1,318401
pos,POS-C033457,O=C(CCNC(=O)C1CCCN1C(=O)Cc1ccccc1)NCc1cccnc1,train,8,0,1,341172
pos,POS-C033458,O=C(CCNC(=O)N1CCC(N2CCCC2)C1)N1CCN(c2ccccc2)CC1,train,5,0,1,346520
pos,POS-C033460,O=C(CCNC(=O)N1CCc2sccc2C1)N1CCc2sccc2C1,train,8,0,1,220974
pos,POS-C033462,O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,train,8,0,1,462748
pos,POS-C033466,O=C(CCNc1cnc2cnccn12)Nc1ccc2c(c1)OCO2,train,8,0,1,124812
pos,POS-C033467,O=C(CCNc1ncccn1)NCC(c1ccc(F)cc1)c1c[nH]c2ccccc12,train,8,0,1,350833
pos,POS-C033468,O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,8,0,1,492095
pos,POS-C033469,O=C(CCNc1ncnc2nc[nH]c12)N[C@@H](CO)Cc1ccccc1,train,8,0,1,181657
pos,POS-C033470,O=C(CCOCCCc1ccc(Cl)cc1)N1CCCCC1,train,8,0,1,470824
pos,POS-C033471,O=C(CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,train,5,0,1,459883
pos,POS-C033472,O=C(CCOc1ccccc1)N(Cc1ccccn1)c1nc2c(F)cccc2s1,train,5,0,1,544582
pos,POS-C033473,O=C(CCOc1ccccc1F)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,train,8,0,1,223983
pos,POS-C033475,O=C(CCSCCC(=O)NC1CCCC1)NC1CCCC1,train,16,0,1,154816
pos,POS-C033476,O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1,train,5,0,1,472626
pos,POS-C033477,O=C(CCSCc1nc(=O)c2ccccc2[nH]1)N1C2CCC1CC(O)C2,train,8,0,1,262336
pos,POS-C033478,O=C(CCSc1ccc(Cl)cc1)NN=C1CCCCCC1,train,5,0,1,144822
pos,POS-C033479,O=C(CCSc1ccc2ccccc2n1)Nc1ccc(F)cc1,train,8,0,1,201865
pos,POS-C033480,O=C(CCSc1ccccn1)Nc1ccc(Br)cc1,train,5,0,1,453590
pos,POS-C033481,O=C(CCSc1nc(-c2ccccc2)cs1)N1CCCC1,train,8,0,1,135402
pos,POS-C033482,O=C(CCSc1nc(=O)c2ccccc2[nH]1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,331994
pos,POS-C033483,O=C(CCSc1nc2cc(Cl)ccc2o1)N1CCCCC1,train,10,0,2,95063
pos,POS-C033484,O=C(CCSc1nc2ccccc2o1)Nc1ccccc1Cl,train,8,0,1,118549
pos,POS-C033485,O=C(CCSc1nnnn1-c1ccccc1)N1CCOCC1,train,5,0,1,69810
pos,POS-C033487,O=C(CC[C@H](NC(=O)OCc1ccccc1)C(=O)O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1,train,8,0,1,412687
pos,POS-C033489,O=C(CCc1c(-c2ccc(Cl)cc2)nc2ccccn12)NCc1ccc2c(c1)OCO2,train,8,0,1,362177
pos,POS-C033490,O=C(CCc1c(-c2ccc(F)cc2)nc2ccccn12)NC1CC1,train,8,0,1,245596
pos,POS-C033497,O=C(CCc1ccc(=O)[nH]c1)N1CCn2nc(C(F)(F)F)cc2C1,train,8,0,1,89973
pos,POS-C033498,O=C(CCc1ccc(C(F)(F)F)cc1)N1CC(Cn2ccnc2)C1,train,8,0,1,170778
pos,POS-C033499,O=C(CCc1ccc(CN[C@H](C(=O)OC2CCCC2)C2CCCCC2)cn1)NO,train,8,0,1,346457
pos,POS-C033500,O=C(CCc1ccc(Cl)c(Cl)c1)N1CCC(n2ccnn2)C1,train,5,0,1,91918
pos,POS-C033501,O=C(CCc1ccc(Cl)cc1Cl)N1C2C=CCC1CC2,train,8,0,1,129398
pos,POS-C033502,O=C(CCc1ccc(F)c(Cl)c1)N1CC(Oc2ccncc2)C1,train,5,0,1,163249
pos,POS-C033503,O=C(CCc1ccc(F)c(Cl)c1)N1CCC(c2cccs2)S(=O)(=O)CC1,train,5,0,1,212397
pos,POS-C033505,O=C(CCc1ccc(O)c(O)c1)NCCCNCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1,train,5,0,1,401156
pos,POS-C033506,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,5,0,1,319039
pos,POS-C033507,O=C(CCc1ccc2[nH]ccc2c1)NCc1ccc(F)c(Cl)c1,train,8,0,1,202936
pos,POS-C033509,O=C(CCc1ccc2c(c1)CCO2)Nc1cc(F)ccc1F,train,5,0,1,161677
pos,POS-C033510,O=C(CCc1ccc2c(c1)CCO2)Nc1ccccc1Cl,train,5,0,1,163660
pos,POS-C033512,O=C(CCc1ccc2cc[nH]c2c1)NCc1cccc(Cl)c1,train,5,0,1,205667
pos,POS-C033515,O=C(CCc1cccc(Br)c1)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,train,5,0,1,223236
pos,POS-C033517,O=C(CCc1cccc(Cl)c1)N1CC(Cn2cc(Cl)cn2)C1,train,7,0,1,129330
pos,POS-C033519,O=C(CCc1cccc(Cl)c1)N1CCC(c2ccsc2)C1,train,5,0,1,170456
pos,POS-C033521,O=C(CCc1cccc(Cl)c1)NC1(c2ncccn2)CCOCC1,train,8,0,1,216071
pos,POS-C033523,O=C(CCc1cccc(Cl)c1)NCC1COc2ccccc21,train,10,0,2,209021
pos,POS-C033525,O=C(CCc1cccc(Cl)c1)NCc1nccnc1-c1ccco1,train,5,0,1,203242
pos,POS-C033526,O=C(CCc1cccc(F)c1F)N1CCCC(c2n[nH]c(=O)o2)C1,train,5,0,1,130057
pos,POS-C033528,O=C(CCc1ccccc1)N(CC(F)(F)F)C1CCOCC1,train,8,0,1,463165
pos,POS-C033529,O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1,train,8,0,1,547425
pos,POS-C033530,O=C(CCc1ccccc1)N(Cc1cccs1)C1CCOCC1,train,5,0,1,263316
pos,POS-C033533,O=C(CCc1ccccc1)N/N=C/c1cccc2ccccc12,train,8,0,1,277809
pos,POS-C033535,O=C(CCc1ccccc1)N1CCC(Nc2ccncn2)CC1,train,9,0,1,475605
pos,POS-C033536,O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1,train,5,0,1,353132
pos,POS-C033537,O=C(CCc1ccccc1)N1CCC(Oc2ccncc2Cl)CC1,train,8,0,1,534310
pos,POS-C033538,O=C(CCc1ccccc1)N1CCC(c2nncn2C2CC2)CC1,train,5,0,1,264687
pos,POS-C033541,O=C(CCc1ccccc1)NC1CC(=O)N(c2ccc(F)cc2)C1,train,8,0,1,478988
pos,POS-C033542,O=C(CCc1ccccc1)NCC(c1ccco1)c1cccs1,train,8,0,1,250564
pos,POS-C033544,O=C(CCc1ccccc1)NCCn1ccc(-c2ccsc2)n1,train,8,0,1,214287
pos,POS-C033545,O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,train,5,0,1,474625
pos,POS-C033546,O=C(CCc1ccccc1)NCc1nccc(N2CCOCC2)n1,train,8,0,1,225489
pos,POS-C033547,O=C(CCc1ccccc1)NNC(=O)C(c1ccccc1)c1ccccc1,train,5,0,1,350913
pos,POS-C033548,O=C(CCc1ccccc1)NNC(=O)c1ccccc1Br,train,5,0,1,122317
pos,POS-C033549,O=C(CCc1ccccc1)Nc1c(-c2ccc(F)cc2)nc2ccccn12,train,8,0,1,329128
pos,POS-C033550,O=C(CCc1ccccc1)Nc1ccc(CC(=O)NC2CC2)cc1,train,5,0,1,287056
pos,POS-C033552,O=C(CCc1ccccc1)Nc1ccc2c(c1)Cc1ccccc1-2,train,8,0,1,330817
pos,POS-C033554,O=C(CCc1ccccc1)Nc1ccccc1N1CCOCC1,train,9,0,1,258993
pos,POS-C033555,O=C(CCc1ccccc1)Nc1cnc(-c2cccnc2)nc1,train,6,0,1,528086
pos,POS-C033556,O=C(CCc1ccccc1)Nc1nc2ccc(Cl)cc2s1,train,5,0,1,118659
pos,POS-C033557,O=C(CCc1ccccc1)Nc1nnc(COc2ccccc2)o1,train,5,0,1,207471
pos,POS-C033558,O=C(CCc1ccccc1)Nc1sc2c(c1C(=O)O)CCCC2,train,5,0,1,215535
pos,POS-C033560,O=C(CCc1ccccc1Br)N1CC(Cn2ccnc2)C1,train,8,0,1,133078
pos,POS-C033561,O=C(CCc1ccccc1Br)N1CC(N2CC3CCCC3C2)C1,train,8,0,1,480681
pos,POS-C033562,O=C(CCc1ccccc1Br)N1CCC(Oc2ncc(F)cn2)CC1,train,8,0,1,212219
pos,POS-C033563,O=C(CCc1ccccc1Br)N1CCCN(C2CCOC2)CC1,train,8,0,1,476715
pos,POS-C033564,O=C(CCc1ccccc1Br)NCc1ccsc1,train,5,0,1,60225
pos,POS-C033568,O=C(CCc1ccccc1F)NC1CCN(c2nccs2)C1,train,8,0,1,462529
pos,POS-C033569,O=C(CCc1ccccc1F)NCC(c1ccco1)c1ccco1,train,5,0,1,245908
pos,POS-C033571,O=C(CCc1ccco1)Nc1cc(Br)cc(C(=O)O)c1,train,5,0,1,453390
pos,POS-C033572,O=C(CCc1ccncc1)NC1CC2CCC(C1)N2,train,5,0,1,108146
pos,POS-C033574,O=C(CCc1cnc[nH]1)N1CCC(O)(Cc2ccccc2F)CC1,train,8,0,1,223831
pos,POS-C033575,O=C(CCc1cnccn1)NC1CCN(CC2CC2)CC1,train,8,0,1,464639
pos,POS-C033576,O=C(CCc1cnccn1)NC1CCc2ccccc2C1,train,8,0,1,175217
pos,POS-C033577,O=C(CCc1cncnc1)N1CCCCC1c1ncc(-c2cccc(F)c2)[nH]1,train,8,0,1,312836
pos,POS-C033578,O=C(CCc1conc1-c1ccccc1)NCC1CCCCC1,train,8,0,1,263949
pos,POS-C033579,O=C(CCc1csc(NC(=O)c2ccc(F)cc2)n1)NC1CCCC1,train,8,0,1,216741
pos,POS-C033581,O=C(CCc1n[nH]c2c1CCCC2)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,train,8,0,1,270610
pos,POS-C033582,O=C(CCc1nc(-c2ccc(Cl)cc2)no1)N1CCCC1,train,8,0,1,92122
pos,POS-C033583,O=C(CCc1nc(-c2ccc3cc[nH]c3c2)no1)N[C@H](C(=O)O)c1ccccc1,train,5,0,1,305785
pos,POS-C033584,O=C(CCc1nc(-c2cccc3[nH]ccc23)no1)N[C@H](C(=O)O)c1ccccc1,train,5,0,1,305780
pos,POS-C033585,O=C(CCc1nc(-c2ccccn2)no1)N1CCC(CN2CCOCC2)CC1,train,8,0,1,298263
pos,POS-C033586,O=C(CCc1nc(-c2ccco2)no1)N1CCC(CCN2CCOCC2)CC1,train,5,0,1,299429
pos,POS-C033587,O=C(CCc1nc(-c2ccco2)no1)NCc1ccnc(-n2ccnc2)c1,train,8,0,1,205133
pos,POS-C033588,O=C(CCc1nc(-c2ccco2)no1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,278426
pos,POS-C033589,O=C(CCc1nc(-c2cccs2)no1)N1CCC(Cn2ccnn2)CC1,train,5,0,1,469608
pos,POS-C033591,O=C(CCc1nc(-c2ncccn2)no1)N1CCCC1c1cccc(F)c1,train,5,0,1,245799
pos,POS-C033592,O=C(CCc1nc(-c2ncccn2)no1)N1CCN(C(=O)C2CCCCC2)CC1,train,8,0,1,297179
pos,POS-C033594,O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1cccc(Cl)c1,train,5,0,1,158710
pos,POS-C033595,O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1n[nH]c(C2CCC2)n1,train,5,0,1,173359
pos,POS-C033596,O=C(CCc1nc(C2CCCC2)no1)N1CCC(n2cccn2)CC1,train,8,0,1,233772
pos,POS-C033597,O=C(CCc1nc(C2CCCC2)no1)N1CCOCC1CCO,train,8,0,1,153572
pos,POS-C033598,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCC(COc2ccccc2)CC1,train,8,0,1,354795
pos,POS-C033600,O=C(CCc1nc2ncccc2[nH]1)N(Cc1ccccc1)CC(O)c1ccccc1,train,8,0,1,493655
pos,POS-C033601,O=C(CCc1ncc(-c2ccccc2F)o1)N1CCOCC1CCO,train,8,0,1,220599
pos,POS-C033602,O=C(CCc1ncc[nH]1)N1C2CCC1CC(Cc1ccccc1)C2,train,8,0,1,294603
pos,POS-C033607,O=C(CCc1nnc2ccc(NCc3ccco3)nn12)N1CCN(c2ccccn2)CC1,train,8,0,1,338612
pos,POS-C033608,O=C(CCl)N=c1sccn1Cc1ccc(Cl)cc1Cl,train,5,0,1,34966
pos,POS-C033609,O=C(CCl)NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,train,5,0,1,120067
pos,POS-C033611,O=C(CCn1[nH]c(=O)c2ccccc2c1=O)OC1CCCCC1,train,5,0,1,524763
pos,POS-C033613,O=C(CCn1c(=O)c2ccccc2n(CC(=O)NC2CCCC2)c1=O)NCc1ccco1,train,5,0,1,356364
pos,POS-C033615,O=C(CCn1c(=O)oc2ccccc21)N1CCc2ccccc2C1,train,8,0,1,246446
pos,POS-C033616,O=C(CCn1c(=O)sc2ccccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,307365
pos,POS-C033618,O=C(CCn1ccc2c(Br)cccc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,330979
pos,POS-C033619,O=C(CCn1ccc2c(Br)cccc21)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,278979
pos,POS-C033620,O=C(CCn1ccc2cc(Br)ccc21)N[C@@H](Cc1ccccc1)C(=O)O,train,4,0,1,278989
pos,POS-C033621,O=C(CCn1ccc2ccc(Br)cc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,330984
pos,POS-C033622,O=C(CCn1ccc2ccccc21)N1CCCCC1c1nc2ccccc2[nH]1,train,8,0,1,353671
pos,POS-C033625,O=C(CCn1cccc1)Nc1nc(-c2cccs2)cs1,train,5,0,1,59693
pos,POS-C033626,O=C(CCn1ccn2nccc2c1=O)NCc1ccc(F)cc1,train,5,0,1,123685
pos,POS-C033629,O=C(CCn1ccnn1)N1CCCc2cc(C(F)(F)F)ccc21,train,8,0,1,89843
pos,POS-C033630,O=C(CCn1ccnn1)NC1(c2cccc(OC(F)(F)F)c2)CCOCC1,train,8,0,1,174552
pos,POS-C033631,O=C(CCn1ccnn1)Nc1ccc(Oc2ccc(F)cc2)c2ccncc12,train,8,0,1,275369
pos,POS-C033632,O=C(CCn1cnc2cc(F)c(F)cc21)NC1CC1,train,8,0,1,39690
pos,POS-C033634,O=C(CCn1cncn1)N1CCN(C(=O)N2CCOCC2)CC1,train,8,0,1,78479
pos,POS-C033635,O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,train,5,0,1,452871
pos,POS-C033636,O=C(CCn1cnnn1)Nc1cc(-n2cccc2)ccc1Cl,train,5,0,1,59158
pos,POS-C033637,O=C(CCn1cnnn1)Nc1cc(Cl)ccc1-n1cncn1,train,5,0,1,22426
pos,POS-C033639,O=C(CCn1nnc2cc(-c3noc(COc4ccc(F)cc4)n3)ccc21)N1CCCCCC1,train,5,0,1,493819
pos,POS-C033640,O=C(CCn1nnc2ccccc2c1=O)NCCc1cccs1,train,4,0,1,128143
pos,POS-C033642,O=C(CN(C1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1)NN=Cc1cccc2ccccc12,train,3,0,1,376964
pos,POS-C033643,O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccc(F)cc1,train,5,0,1,328853
pos,POS-C033644,O=C(CN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccccc1)N1CCCCCC1,train,8,0,1,341034
pos,POS-C033645,O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21,train,10,0,1,408495
pos,POS-C033646,O=C(CN1C(=O)C2C3CCC(C3)C2C1=O)Nc1cccc(Cl)c1,train,5,0,1,166291
pos,POS-C033647,O=C(CN1C(=O)C2CCCC2=Nc2ccccc21)NC1CCc2ccccc21,train,5,0,1,546989
pos,POS-C033648,O=C(CN1C(=O)C2CCCCN2c2ccc(S(=O)(=O)N3CCCC3)cc21)NCC1COCCO1,train,5,0,1,360216
pos,POS-C033649,O=C(CN1C(=O)CCC1=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,train,8,0,1,474242
pos,POS-C033651,O=C(CN1C(=O)CCC1=O)N1CCN(c2ncnc3[nH]ccc23)CC1,train,5,0,1,136184
pos,POS-C033652,O=C(CN1C(=O)CCC1=O)NCC(c1ccco1)n1cccn1,train,5,0,1,457767
pos,POS-C033653,O=C(CN1C(=O)CCCc2ccccc21)NCCOc1ccccc1,train,5,0,1,483119
pos,POS-C033654,O=C(CN1C(=O)CSc2ccccc21)Nc1ccccc1C(=O)N1CCOCC1,train,5,0,1,311390
pos,POS-C033657,O=C(CN1C(=O)NC2(CCSC2)C1=O)NCc1ccccc1,train,16,0,1,96701
pos,POS-C033659,O=C(CN1C(=O)c2ccccc2C(F)(F)C1=O)Nc1ccccc1,train,5,0,1,156669
pos,POS-C033662,O=C(CN1C(=O)c2ccccc2C1=O)NCc1cccnc1-n1ccnc1,train,8,0,1,240642
pos,POS-C033664,O=C(CN1C(=O)c2cccnc2Oc2ccccc21)NCCc1c[nH]c2ccccc12,train,5,0,1,362529
pos,POS-C033665,O=C(CN1CC(c2ccccc2)CC1=O)Nc1ccccc1I,train,5,0,1,206705
pos,POS-C033666,O=C(CN1CCC(C(F)(F)F)CC1)NCc1ccccc1,train,13,0,1,458973
pos,POS-C033667,O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1,train,5,0,1,335664
pos,POS-C033668,O=C(CN1CCC(Cc2cccnc2)CC1)Nc1nccs1,train,8,0,1,519717
pos,POS-C033669,O=C(CN1CCC(Cn2ccnn2)CC1)NC(c1ccccc1)c1nccs1,train,8,0,1,293728
pos,POS-C033671,O=C(CN1CCC(N(c2ccncn2)C2CC2)CC1)N1CCCCCC1,train,8,0,1,485163
pos,POS-C033673,O=C(CN1CCC(Nc2ccncn2)CC1)N1CCOCC1,train,8,0,1,112971
pos,POS-C033675,O=C(CN1CCC(OCCO)CC1)Nc1ccc(N2CCCCC2)nc1,train,8,0,1,536903
pos,POS-C033676,O=C(CN1CCC(OCc2ccccc2)C1)Nc1cccc(-c2nn[nH]n2)c1,train,8,0,1,288135
pos,POS-C033677,O=C(CN1CCC(c2cccs2)CC1)NCc1ccccc1,train,8,0,1,224972
pos,POS-C033679,O=C(CN1CCC(c2nc(C(F)(F)F)n3c2CNCC3)CC1)Nc1ccon1,train,8,0,1,182526
pos,POS-C033680,O=C(CN1CCC(c2nc3ccccc3[nH]2)CC1)Nc1ccccc1C(F)(F)F,train,5,0,1,310588
pos,POS-C033682,O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1,train,8,0,1,516600
pos,POS-C033684,O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,train,5,0,1,545103
pos,POS-C033685,O=C(CN1CCC2(CC1)N=C(c1cccc(F)c1)C(=O)N2)Nc1ccc(F)c(Cl)c1,train,5,0,1,541371
pos,POS-C033686,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(Cl)cc1)C2=O)Nc1ccccc1F,train,8,0,1,333330
pos,POS-C033687,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCC1CCCO1,train,8,0,1,488408
pos,POS-C033689,O=C(CN1CCCC(c2nc(-c3ccc(F)cc3)no2)C1)N1CCNC1=O,train,8,0,1,216893
pos,POS-C033690,O=C(CN1CCCC1)N1N=C(c2cccs2)CC1c1ccc(O)cc1,train,8,0,1,256207
pos,POS-C033691,O=C(CN1CCCC1)N1c2ccccc2Sc2ccc(Cl)cc21,train,12,0,2,205744
pos,POS-C033695,O=C(CN1CCCCC1)N1N=C2c3ccccc3CCC2C1c1cccs1,train,6,0,1,339872
pos,POS-C033696,O=C(CN1CCCCC1)Nc1cccc2c1C(=O)c1ccccc1-2,train,16,0,2,282215
pos,POS-C033697,O=C(CN1CCCCC1CCO)NCCc1nc2ccccc2s1,train,5,0,1,233052
pos,POS-C033698,O=C(CN1CCCCC1c1nc(-c2ccc(F)cc2)no1)NCc1ccc(F)cc1,train,6,0,1,333594
pos,POS-C033699,O=C(CN1CCCCC1c1nc(-c2cccc(F)c2)no1)Nc1ccccc1F,train,8,0,1,307993
pos,POS-C033700,O=C(CN1CCCCC1c1nc(-c2ccccc2)no1)NCC(F)(F)F,train,8,0,1,174512
pos,POS-C033701,O=C(CN1CCCCCC1)N/N=C/c1cccc(C(F)(F)F)c1,train,8,0,1,518949
pos,POS-C033702,O=C(CN1CCCCCC1)Nc1cc(Cl)cc(Cl)c1,train,8,0,1,70722
pos,POS-C033703,O=C(CN1CCCCCC1)Nc1cc(Cl)ccc1Cl,train,8,0,1,70730
pos,POS-C033706,O=C(CN1CCCCCC1)Nc1cccc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)c1,train,5,0,1,552479
pos,POS-C033708,O=C(CN1CCCCCC1=O)Nc1ccc(F)c(C(=O)O)c1,train,5,0,1,95734
pos,POS-C033709,O=C(CN1CCCCCCC1=O)NC(c1ccccc1)c1ccccn1,train,8,0,1,319884
pos,POS-C033712,O=C(CN1CCC[C@@H]1CO)Nc1ccc2[nH]c(=O)[nH]c2c1,train,8,0,1,72336
pos,POS-C033713,O=C(CN1CCN(C(=O)C2CCCC(F)(F)C2)CC1)NC1CC1,train,8,0,1,153390
pos,POS-C033715,O=C(CN1CCN(C(=O)Nc2ccc(F)cn2)CC1)N1CCCCC1,train,5,0,1,192328
pos,POS-C033716,O=C(CN1CCN(C(=O)[C@@H](O)Cc2ccccc2)CC1)N1CCCCCC1,train,5,0,1,326380
pos,POS-C033718,O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl,train,5,0,1,528350
pos,POS-C033720,O=C(CN1CCN(CC(O)C2CC2)CC1)Nc1nccs1,train,8,0,1,78118
pos,POS-C033721,O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1,train,5,0,1,526185
pos,POS-C033723,O=C(CN1CCN(Cc2nc(-c3ccccn3)no2)CC1)N1CCCCC1,train,8,0,1,269521
pos,POS-C033725,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC(F)(F)F,train,5,0,1,507241
pos,POS-C033726,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCC1Cc2ccccc2CO1,train,5,0,1,312729
pos,POS-C033728,O=C(CN1CCN(c2ccc3cc(Cl)cnc3n2)CC1)NC1CC1,train,8,0,1,178684
pos,POS-C033730,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NCc1cccnc1,train,8,0,1,522957
pos,POS-C033731,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)Nc1nccs1,train,8,0,1,59074
pos,POS-C033734,O=C(CN1CCN(c2ccccn2)CC1)N1CC(Cc2ccccc2)C1,train,8,0,1,543135
pos,POS-C033736,O=C(CN1CCN(c2ccccn2)CC1)Nc1nccs1,train,8,0,1,454617
pos,POS-C033737,O=C(CN1CCN(c2ccnc(-c3nccs3)n2)CC1)Nc1ccccc1,train,5,0,1,254485
pos,POS-C033738,O=C(CN1CCN(c2cnc3cc(Cl)c(Cl)cc3n2)CC1)NC1CC1,train,8,0,1,468315
pos,POS-C033739,O=C(CN1CCN(c2cnccn2)CC1)Nc1nc(-c2ccco2)cs1,train,5,0,1,468221
pos,POS-C033740,O=C(CN1CCN(c2nc3ccccc3s2)CC1)Nc1ccccc1,train,5,0,1,254324
pos,POS-C033741,O=C(CN1CCNCC12CCCCC2)NCc1ccc(F)cc1,train,8,0,1,234626
pos,POS-C033743,O=C(CN1CCOC2(CCCCCC2)C1)Nc1nccs1,train,8,0,1,514963
pos,POS-C033744,O=C(CN1CCOCC1)N1CCC(n2ccc(C(F)(F)F)n2)CC1,train,8,0,1,107986
pos,POS-C033745,O=C(CN1CCOCC1)N1CCN(c2nc3ccccc3n3nnnc23)CC1,train,8,0,1,226499
pos,POS-C033748,O=C(CN1CCOCC1)Nc1nnc(-c2cccs2)s1,train,8,0,1,26992
pos,POS-C033750,O=C(CN1CCc2[nH]cnc2C12CCOCC2)NCc1cccs1,train,8,0,1,188195
pos,POS-C033751,O=C(CN1CCc2ccccc2C1=O)NCc1ccccc1,train,5,0,1,209871
pos,POS-C033752,O=C(CN1CCc2ccccc2C1C(=O)N1CCCCC1)NCc1ccc(F)cc1Cl,train,8,0,1,494029
pos,POS-C033753,O=C(CN1CCn2nc(C3CC3)cc2C1)NCc1cc(F)cc(F)c1,train,8,0,1,216451
pos,POS-C033754,O=C(CN1C[C@H]2CCC[C@@]2(c2nnc(C3CC3)o2)C1)NCC1CC1,train,7,0,1,235162
pos,POS-C033755,O=C(CN1Cc2ccccc2C1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,307326
pos,POS-C033756,O=C(CN1Cc2ccccc2C1=O)Nc1ccccc1,train,5,0,1,461517
pos,POS-C033758,O=C(CN1N=C2Sc3ccccc3N2CC1=O)c1ccc(F)cc1,train,5,0,1,521568
pos,POS-C033760,O=C(CN1c2ccccc2N(C2CC2)S1(=O)=O)NCc1ccc(F)cc1,train,5,0,1,209642
pos,POS-C033762,O=C(CNC(=O)C1(N2CCOCC2)CCC1)Nc1ccccc1,train,8,0,1,190076
pos,POS-C033764,O=C(CNC(=O)C1CC1)Nc1ccc(Cl)c(C(=O)O)c1,train,5,0,1,39618
pos,POS-C033766,O=C(CNC(=O)C1CCCCC1)Nc1nc2ccccc2[nH]1,train,5,0,1,519664
pos,POS-C033767,O=C(CNC(=O)C1CCCN(C(=O)c2ccncc2)C1)NCCc1ccccc1,train,8,0,1,341156
pos,POS-C033768,O=C(CNC(=O)C1CCCN1)Nc1ccc2cn[nH]c2c1,train,5,0,1,69779
pos,POS-C033769,O=C(CNC(=O)N1CCOCC1)N1CCOCC1,train,5,0,1,18720
pos,POS-C033770,O=C(CNC(=O)OCc1ccccc1)NCCN1Cc2cc(Cl)ccc2OCC1=O,train,5,0,1,312401
pos,POS-C033771,O=C(CNC(=O)[C@H](COP(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1,train,5,0,1,496421
pos,POS-C033772,O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21,train,5,0,1,375433
pos,POS-C033773,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,4,0,1,383137
pos,POS-C033774,O=C(CNC(=O)c1ccc(Cl)cc1)N/N=C/c1ccoc1,train,5,0,1,57378
pos,POS-C033775,O=C(CNC(=O)c1ccc(F)c(F)c1)NC1CCCCNC1=O,train,5,0,1,95491
pos,POS-C033776,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccc(Cl)cc2)C1,train,8,0,1,310055
pos,POS-C033777,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCN(Cc2ccccc2)C1,train,8,0,1,312571
pos,POS-C033780,O=C(CNC(=O)c1ccccc1)NC1CCN(c2nc3cccnc3s2)CC1,train,5,0,1,285450
pos,POS-C033781,O=C(CNC(=O)c1ccccc1)NCCSc1ccc(C(=O)Nc2ccccc2)cn1,train,8,0,1,351332
pos,POS-C033782,O=C(CNC(=O)c1ccccc1)Nc1cnn(C2CCOC2)c1,train,8,0,1,135851
pos,POS-C033784,O=C(CNC(=O)c1cccnc1OC1CCSC1)OCc1ccccc1,train,5,0,1,253258
pos,POS-C033785,O=C(CNC(=O)c1ccco1)N/N=C/c1c[nH]c2ccccc12,train,8,0,1,121535
pos,POS-C033786,O=C(CNC(=O)c1cccs1)N/N=C/c1cccc(Cl)c1,train,5,0,1,57308
pos,POS-C033787,O=C(CNC(=O)c1cccs1)NCCc1c[nH]c2ccccc12,train,5,0,1,167210
pos,POS-C033788,O=C(CNC(=O)c1cncc(-c2ccc(Cl)cc2)c1)NCC1CC1,train,8,0,1,208772
pos,POS-C033789,O=C(CNC1CCCCC1)Nc1nc(-c2ccccc2)cs1,train,8,0,1,184086
pos,POS-C033790,O=C(CNS(=O)(=O)c1ccc(C(=O)O)cc1)NC1CC1,train,5,0,1,26879
pos,POS-C033791,O=C(CNS(=O)(=O)c1ccccc1)N1CCCC1,train,8,0,1,29412
pos,POS-C033792,O=C(CNc1ccc(C(F)(F)F)cn1)NCc1ccccc1,train,8,0,1,87385
pos,POS-C033793,O=C(CNc1ccc2ccccc2c1)N/N=C/c1cc(Br)c(O)c(Br)c1O,train,5,0,1,239734
pos,POS-C033794,O=C(CNc1cccc(Cl)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1,train,5,0,1,534348
pos,POS-C033795,O=C(CNc1cccc2ccccc12)N/N=C/c1ccc(Cl)s1,train,8,0,1,158893
pos,POS-C033797,O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,train,5,0,1,281510
pos,POS-C033798,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,5,0,1,18805
pos,POS-C033800,O=C(COC(=O)c1ccc2ccccc2n1)Nc1ccccc1,train,5,0,1,200348
pos,POS-C033802,O=C(COC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1,train,16,0,2,80470
pos,POS-C033803,O=C(COC1CCCCC1)N1CCc2[nH]cnc2C1c1cccnc1,train,8,0,1,265136
pos,POS-C033804,O=C(COC1CCNCC1)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,470868
pos,POS-C033805,O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O,train,8,0,1,552933
pos,POS-C033807,O=C(COCc1ccccc1)N1CC(n2cnc3ccccc32)C1,train,8,0,1,249258
pos,POS-C033808,O=C(COCc1ccccc1)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21,train,8,0,1,312563
pos,POS-C033810,O=C(COCc1ccccc1)NCC1(O)CSCCSC1,train,5,0,1,109453
pos,POS-C033811,O=C(COCc1ccccc1)NCc1cc(-c2ccoc2)cs1,train,5,0,1,208260
pos,POS-C033812,O=C(COCc1ccccc1)N[C@@H]1CC(Cn2ccnc2)C[C@H]1O,train,8,0,1,228091
pos,POS-C033815,O=C(COc1ccc(-c2ccccc2)cc1)N1CC(n2nccn2)C1,train,8,0,1,247076
pos,POS-C033816,O=C(COc1ccc(-c2ccccc2)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1,train,8,0,1,375681
pos,POS-C033817,O=C(COc1ccc(Br)cc1)N/N=C/c1ccc[nH]1,train,5,0,1,37628
pos,POS-C033818,O=C(COc1ccc(Br)cc1)N1CCCc2ccccc21,train,5,0,1,522472
pos,POS-C033819,O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC1CCN(Cc2ccccc2)CC1,train,8,0,1,392232
pos,POS-C033820,O=C(COc1ccc(C2CCCCC2)cc1)NCc1ccco1,train,8,0,1,535414
pos,POS-C033821,O=C(COc1ccc(Cl)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1,train,5,0,1,279231
pos,POS-C033824,O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,train,16,0,1,538717
pos,POS-C033825,O=C(COc1ccc(Cl)cc1)N1CCN(c2cc(-n3cccn3)ncn2)CC1,train,5,0,1,248508
pos,POS-C033827,O=C(COc1ccc(Cl)cc1)N1CCOC(c2ccccc2)C1,train,5,0,1,209092
pos,POS-C033828,O=C(COc1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,242946
pos,POS-C033829,O=C(COc1ccc(Cl)cc1)NCC(c1ccco1)N1CCN(c2ccccc2)CC1,train,8,0,1,366959
pos,POS-C033831,O=C(COc1ccc(Cl)cc1)NCCCc1ccccc1,train,5,0,1,467744
pos,POS-C033832,O=C(COc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCN(c2ccccc2)CC1,train,8,0,1,291719
pos,POS-C033833,O=C(COc1ccc(Cl)cc1)NCCc1csc2nc(-c3ccc(F)cc3)nn12,train,5,0,1,275138
pos,POS-C033835,O=C(COc1ccc(Cl)cc1)NCc1cccnc1-c1ccco1,train,8,0,1,201401
pos,POS-C033836,O=C(COc1ccc(Cl)cc1)NCc1cncc(-c2ccco2)c1,train,8,0,1,201393
pos,POS-C033837,O=C(COc1ccc(Cl)cc1)NCc1cnn2c1CCCC2,train,8,0,1,133310
pos,POS-C033838,O=C(COc1ccc(Cl)cc1)NCc1nccnc1-c1ccoc1,train,5,0,1,158832
pos,POS-C033839,O=C(COc1ccc(Cl)cc1)NCc1nnnn1-c1ccccc1,train,5,0,1,120225
pos,POS-C033840,O=C(COc1ccc(Cl)cc1)Nc1cc(N2CCCCC2)ncn1,train,8,0,1,174222
pos,POS-C033841,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)CCC(=O)N2,train,5,0,1,161238
pos,POS-C033842,O=C(COc1ccc(Cl)cc1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,train,8,0,1,493546
pos,POS-C033843,O=C(COc1ccc(Cl)cc1)Nc1ccc2ncsc2c1,train,5,0,1,82307
pos,POS-C033844,O=C(COc1ccc(Cl)cc1)Nc1cccc2cccnc12,train,5,0,1,157339
pos,POS-C033845,O=C(COc1ccc(Cl)cc1)Nc1cnn(CC2CCOCC2)c1,train,8,0,1,178632
pos,POS-C033848,O=C(COc1ccc(Cl)cc1Cl)NCCN1CCCC1,train,8,0,1,70767
pos,POS-C033849,O=C(COc1ccc(Cl)cc1Cl)Nc1ccc(C(=O)N2CCCCC2)cc1,train,8,0,1,281216
pos,POS-C033850,O=C(COc1ccc(Cl)cc1S(=O)(=O)NCC1CCCO1)N1CCOCC1,train,5,0,1,189395
pos,POS-C033853,O=C(COc1ccc(F)cc1)N1CCC(c2ccsc2)C1,train,8,0,1,126822
pos,POS-C033854,O=C(COc1ccc(F)cc1)N1CCCC1CO,train,8,0,1,507822
pos,POS-C033856,O=C(COc1ccc(F)cc1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1,train,8,0,1,484246
pos,POS-C033857,O=C(COc1ccc(F)cc1)NC1CCN(C2CCOCC2)C1,train,8,0,1,189653
pos,POS-C033858,O=C(COc1ccc(F)cc1)NC1CCN(Cc2ccsc2)C1,train,9,0,1,468616
pos,POS-C033859,O=C(COc1ccc(F)cc1)NC1CN(c2cnccn2)C1,train,8,0,1,90156
pos,POS-C033861,O=C(COc1ccc(F)cc1)NCC(=O)N1CCOC(c2ccccc2)C1,train,8,0,1,482674
pos,POS-C033862,O=C(COc1ccc(F)cc1)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,5,0,1,362902
pos,POS-C033864,O=C(COc1ccc(F)cc1)NCCn1cc(-c2ccncc2)cn1,train,8,0,1,206669
pos,POS-C033866,O=C(COc1ccc(F)cc1)NCc1nccnc1-c1ccco1,train,5,0,1,159474
pos,POS-C033867,O=C(COc1ccc(F)cc1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,train,5,0,1,248756
pos,POS-C033870,O=C(COc1ccc(OCc2ccccc2)cc1)N1CCCNCC1,train,5,0,1,483789
pos,POS-C033871,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)N1CCCCCC1,train,5,0,1,319430
pos,POS-C033872,O=C(COc1ccc(S(=O)(=O)NCc2ccccc2)cc1Cl)NCC1CCCO1,train,5,0,1,288787
pos,POS-C033873,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,train,8,0,1,397559
pos,POS-C033874,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,552837
pos,POS-C033875,O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1ccccc1)C(=O)O,train,5,0,1,383549
pos,POS-C033876,O=C(COc1ccc2c(c1)NC(=O)CC2)NCCn1cccc1,train,5,0,1,175884
pos,POS-C033878,O=C(COc1ccc2c(c1)OCO2)Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1,train,8,0,1,491961
pos,POS-C033879,O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,374443
pos,POS-C033881,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,384183
pos,POS-C033882,O=C(COc1ccc2ccccc2c1)N/N=C/C1CC=CCC1,train,5,0,1,252304
pos,POS-C033883,O=C(COc1ccc2ccccc2c1)NC1CCCCC1NC(=O)COc1ccc2ccccc2c1,train,8,0,1,405735
pos,POS-C033884,O=C(COc1ccc2ccccc2c1)NCCC1=CCCCC1,train,8,0,1,290979
pos,POS-C033885,O=C(COc1ccc2ccccc2c1)NCCc1cccc(O)c1,train,5,0,1,280792
pos,POS-C033887,O=C(COc1ccc2ccccc2c1)Nc1ccccc1C(=O)NCc1ccco1,train,5,0,1,362357
pos,POS-C033888,O=C(COc1ccc2ccccc2c1Br)NC(=S)Nc1cccc(CO)c1,train,5,0,1,276017
pos,POS-C033894,O=C(COc1cccc(F)c1)N1CC(C2CCOCC2)C1,train,8,0,1,142078
pos,POS-C033895,O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1,train,5,0,1,158283
pos,POS-C033896,O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCC1,train,5,0,1,545233
pos,POS-C033897,O=C(COc1cccc2c1CCN(Cc1ccc(F)cc1)C2=O)Nc1ccc2c(c1)OCO2,train,8,0,1,373961
pos,POS-C033898,O=C(COc1cccc2c1CCNC2=O)Nc1ccc(F)cc1,train,5,0,1,161928
pos,POS-C033902,O=C(COc1ccccc1)N1CCC(CNS(=O)(=O)Cc2cccc(F)c2)CC1,train,8,0,1,542740
pos,POS-C033903,O=C(COc1ccccc1)N1CCC(Cc2nnc(-c3ccccc3)o2)CC1,train,8,0,1,336161
pos,POS-C033904,O=C(COc1ccccc1)N1CCCC(COc2ccc(C(=O)N3CCCC3)cc2)C1,train,5,0,1,379836
pos,POS-C033906,O=C(COc1ccccc1)NC1CC(=O)N(c2ccccc2)C1,train,8,0,1,210305
pos,POS-C033910,O=C(COc1ccccc1)NCCCNC(=O)c1ccccn1,train,8,0,1,175695
pos,POS-C033911,O=C(COc1ccccc1)NCCCn1nc(-c2cccs2)ccc1=O,train,8,0,1,249564
pos,POS-C033913,O=C(COc1ccccc1)NNC(=S)Nc1ccc(F)cc1,train,5,0,1,87668
pos,POS-C033914,O=C(COc1ccccc1)Nc1ccc(Oc2ccccc2)cc1,train,5,0,1,277001
pos,POS-C033915,O=C(COc1ccccc1)Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2,train,8,0,1,313182
pos,POS-C033916,O=C(COc1ccccc1)Nc1cccc(C(=O)NCc2ccco2)c1,train,8,0,1,278054
pos,POS-C033917,O=C(COc1ccccc1)Nc1cccc(OCC2CCCO2)c1,train,8,0,1,257717
pos,POS-C033919,O=C(COc1ccccc1)Nc1nc2c(F)cc(F)cc2s1,train,5,0,1,81088
pos,POS-C033920,O=C(COc1ccccc1)Nc1nnc(-c2cc(Cl)ccc2Cl)o1,train,5,0,1,116244
pos,POS-C033921,O=C(COc1ccccc1)Nc1nnc(Cc2ccc(F)cc2)o1,train,5,0,1,159469
pos,POS-C033922,O=C(COc1ccccc1Cl)N1CCCc2ccccc21,train,8,0,1,163652
pos,POS-C033923,O=C(COc1ccccc1Cl)NC(=S)N1CCc2ccccc21,train,5,0,1,161156
pos,POS-C033924,O=C(COc1ccccc1Cl)NCCNC(=O)c1cccnc1,train,5,0,1,125730
pos,POS-C033926,O=C(COc1ccccc1F)N1C2CCC1CC(n1cccn1)C2,train,8,0,1,216725
pos,POS-C033927,O=C(COc1ccccc1F)N1CCCCCC1c1ncon1,train,8,0,1,517609
pos,POS-C033931,O=C(COc1ccccc1F)NCCc1ccc(-c2ccoc2)s1,train,5,0,1,527786
pos,POS-C033932,O=C(COc1ccccc1F)NCCn1cc(-c2ccoc2)cn1,train,8,0,1,164185
pos,POS-C033935,O=C(COc1ccccc1OCC(F)(F)F)N1CCOCC12CCOC2,train,8,0,1,179119
pos,POS-C033936,O=C(COc1ccnc2c1CCCC2)NCc1ccccc1F,train,6,0,1,213123
pos,POS-C033938,O=C(COc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O)N1CCCC1,train,8,0,1,340478
pos,POS-C033939,O=C(COc1coc(CN2CCN(c3ccccc3F)CC2)cc1=O)NC1CCCC1,train,8,0,1,492999
pos,POS-C033940,O=C(COc1coc(CN2CCc3ccccc3C2)cc1=O)N1CCc2ccccc21,train,5,0,1,375697
pos,POS-C033941,O=C(COc1ncccn1)NCc1nccc(N2CCCC2)n1,train,10,0,1,513996
pos,POS-C033942,O=C(CS(=O)(=O)C1CCCC1)N1CCCN(C(=O)c2ccccc2)CC1,train,5,0,1,480772
pos,POS-C033943,O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc(Cl)cn1,train,5,0,1,35736
pos,POS-C033944,O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1ncn[nH]1,train,13,0,1,8927
pos,POS-C033945,O=C(CS(=O)(=O)c1ccc(F)cc1)N1CCCC1,train,8,0,1,26620
pos,POS-C033946,O=C(CS(=O)(=O)c1ccc(F)cc1)NCc1ccccc1,train,5,0,1,87805
pos,POS-C033947,O=C(CS(=O)(=O)c1ccccc1)c1cc2ccccc2oc1=O,train,5,0,1,157091
pos,POS-C033949,O=C(CS(=O)(=O)c1cn(CC(=O)N2CCCC2)c2ccccc12)Nc1cccc(Cl)c1,train,5,0,1,333421
pos,POS-C033950,O=C(CS(=O)(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12)N1CCOCC1,train,5,0,1,310201
pos,POS-C033952,O=C(CSC1=NCCS1)Nc1nc(-c2ccc(Cl)cc2)cs1,train,5,0,1,57451
pos,POS-C033953,O=C(CSC1=NNC2=NCCCN21)c1ccc(Cl)cc1,train,13,0,1,39654
pos,POS-C033954,O=C(CSC1CCCC1)N1CC(Cn2cc(Br)cn2)C1,train,5,0,1,75050
pos,POS-C033955,O=C(CSC1CCCC1)N1CC2(CC(c3ccccc3)C2)C1,train,9,0,1,268068
pos,POS-C033957,O=C(CSC1CCCC1)N1CCc2sc(Cl)cc2C1,train,5,0,1,510522
pos,POS-C033958,O=C(CSC1CCCC1)NC1CCN(C2CCOCC2)C1,train,8,0,1,154829
pos,POS-C033959,O=C(CSC1CCCC1)NCC(c1ccco1)c1ccco1,train,8,0,1,469866
pos,POS-C033961,O=C(CSC1CCCC1)NCc1ccnc(-c2ccco2)c1,train,5,0,1,524534
pos,POS-C033962,O=C(CSCC(=O)NC1CCCCC1)Nc1ccc(F)cc1,train,8,0,1,145112
pos,POS-C033963,O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccco1,train,5,0,1,517057
pos,POS-C033964,O=C(CSCc1c(Cl)cccc1Cl)Nc1ccccc1,train,5,0,1,85120
pos,POS-C033965,O=C(CSCc1c(F)cccc1Cl)N1CCCCC1,train,8,0,1,68044
pos,POS-C033967,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)c1ccc(Cl)cc1Cl,train,4,0,1,35731
pos,POS-C033970,O=C(CSCc1ccc2nsnc2c1)Nc1ccccc1,train,5,0,1,456314
pos,POS-C033971,O=C(CSCc1ccccc1)N1CC2CN(c3nccs3)CC2C1,train,8,0,1,221835
pos,POS-C033975,O=C(CSCc1ccccc1Cl)NC1CC2CCC1C2,train,13,0,1,141522
pos,POS-C033976,O=C(CSCc1ccccc1Cl)NN=C1CCCCCC1,train,8,0,1,144832
pos,POS-C033977,O=C(CSCc1nc2ccccc2[nH]1)NCc1ccccc1,train,8,0,1,168418
pos,POS-C033981,O=C(CSc1ccc(-c2ccc(Cl)cc2)nn1)NCc1ccccc1,train,5,0,1,240960
pos,POS-C033982,O=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)c1ccc(F)cc1,train,8,0,1,238941
pos,POS-C033983,O=C(CSc1ccc(-c2ccccc2)nn1)c1ccccc1,train,5,0,1,200463
pos,POS-C033984,O=C(CSc1ccc(-c2ccccn2)nn1)N1CCCCC1,train,5,0,1,518148
pos,POS-C033985,O=C(CSc1ccc(-c2ccccn2)nn1)Nc1cc(C(F)(F)F)ccc1Cl,train,5,0,1,198267
pos,POS-C033986,O=C(CSc1ccc(-c2cccnc2)nn1)Nc1cc(Cl)ccc1Cl,train,8,0,1,156419
pos,POS-C033988,O=C(CSc1ccc(-c2ccco2)nn1)NCC1CCCO1,train,5,0,1,96886
pos,POS-C033990,O=C(CSc1ccc(-c2ccncc2)nn1)N1CCCCC1,train,13,0,1,517984
pos,POS-C033991,O=C(CSc1ccc(-c2ccncc2)nn1)NC1CCCCC1,train,8,0,1,181431
pos,POS-C033992,O=C(CSc1ccc(-n2cccn2)nn1)N1CCOCC1,train,5,0,1,43834
pos,POS-C033993,O=C(CSc1ccc(-n2cccn2)nn1)NC1CCCCC1,train,8,0,1,104295
pos,POS-C033994,O=C(CSc1ccc(Br)cc1)Nc1cn(CCc2ccccc2)nc1C(=O)O,train,5,0,1,277077
pos,POS-C033995,O=C(CSc1ccc(Cl)cc1)Nc1ccc(-c2nn3cnnc3s2)cc1,train,5,0,1,156562
pos,POS-C033996,O=C(CSc1ccc(Cl)cc1)Nc1ccc2c(c1)OCO2,train,5,0,1,512077
pos,POS-C033997,O=C(CSc1ccc(Cl)cc1)Nc1cccc2ncccc12,train,8,0,1,157452
pos,POS-C033998,O=C(CSc1ccc(Cl)cc1)Nc1nc2c(s1)CCC2,train,13,0,2,58979
pos,POS-C034000,O=C(CSc1ccc(F)cc1)N1CC(Oc2ccncc2)C1,train,8,0,1,123492
pos,POS-C034001,O=C(CSc1ccc(F)cc1)N1CCCN(C2CCSC2)CC1,train,5,0,1,189695
pos,POS-C034002,O=C(CSc1ccc(F)cc1)NC1CCN(c2cc3c(nn2)CCCC3)CC1,train,11,0,2,319718
pos,POS-C034003,O=C(CSc1ccc(F)cc1)NCC(O)c1ccsc1,train,5,0,1,61396
pos,POS-C034005,O=C(CSc1ccc(N2CCCC(C(=O)NC3CC3)C2)nn1)NCc1cccs1,train,8,0,1,295553
pos,POS-C034007,O=C(CSc1ccc2ccccc2c1)Nc1ccc(Cl)cn1,train,8,0,1,157444
pos,POS-C034009,O=C(CSc1ccccc1)N1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)CC1,train,8,0,1,335410
pos,POS-C034010,O=C(CSc1ccccc1)N1CCc2nc3cc(-c4ccccc4)[nH]n3c(=O)c2C1,train,8,0,1,491651
pos,POS-C034011,O=C(CSc1ccccc1)Nc1ccc2scnc2c1,train,8,0,1,84256
pos,POS-C034012,O=C(CSc1ccccn1)N(c1ccccc1)c1ccccc1,train,8,0,1,241871
pos,POS-C034013,O=C(CSc1ccccn1)N/N=C/c1ccc(Cl)c(Cl)c1,train,8,0,1,508813
pos,POS-C034014,O=C(CSc1ccccn1)N/N=C/c1cccc(Oc2ccccc2)c1,train,8,0,1,276739
pos,POS-C034015,O=C(CSc1ccccn1)NCc1ccc2c(c1)CCC(=O)N2,train,8,0,1,167494
pos,POS-C034019,O=C(CSc1ccncc1)N1CCc2cc(-c3csc(C4CC4)n3)ccc21,train,8,0,1,307418
pos,POS-C034020,O=C(CSc1ccncc1)Nc1ccc(OCc2nnc(-c3ccccc3)o2)cc1,train,8,0,1,489136
pos,POS-C034021,O=C(CSc1cn(CC(=O)N2CCOCC2)c2ccccc12)N1CCCCCC1,train,8,0,1,344343
pos,POS-C034022,O=C(CSc1n[nH]c(-c2ccccc2Cl)n1)c1ccc(Br)cc1,train,5,0,1,116121
pos,POS-C034025,O=C(CSc1nc(-c2ccccc2)[nH]c1S(=O)(=O)c1ccccc1)N1CCCCC1,train,8,0,1,336245
pos,POS-C034026,O=C(CSc1nc(-c2ccccc2)cs1)N1CCOCC1,train,8,0,1,457285
pos,POS-C034027,O=C(CSc1nc(=O)[nH]c2c1CCC2)c1ccc(Cl)cc1,train,5,0,1,85234
pos,POS-C034028,O=C(CSc1nc(=O)c(Cc2cccnc2)n[nH]1)c1cccs1,train,5,0,1,84334
pos,POS-C034029,O=C(CSc1nc(=O)c2ccccc2[nH]1)c1ccc(Cl)cc1,train,8,0,1,116329
pos,POS-C034031,O=C(CSc1nc(=O)n(CC2CCCO2)c2c1CCCC2)NC1CCCC1,train,7,0,1,300235
pos,POS-C034032,O=C(CSc1nc(=O)n(CCN2CCOCC2)c2c1CCCC2)Nc1ccc(F)c(F)c1,train,8,0,1,340561
pos,POS-C034033,O=C(CSc1nc(=O)n(Cc2ccncc2)c2c1CCCC2)NCC1CCCO1,train,4,0,1,322075
pos,POS-C034034,O=C(CSc1nc(=O)n2cc(Cl)ccc2n1)c1ccccc1,train,5,0,1,81024
pos,POS-C034035,O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)Nc1cccc(C(F)(F)F)c1,train,8,0,1,274050
pos,POS-C034037,O=C(CSc1nc2c(c(=O)n1Cc1ccccc1)SCC2)c1ccc(Cl)cc1,train,8,0,1,303934
pos,POS-C034038,O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)N1CCN(Cc2ccccc2)CC1,train,5,0,1,384519
pos,POS-C034039,O=C(CSc1nc2c(oc3ccccc32)c(=O)n1CC1CCCO1)NCc1ccc(F)cc1,train,8,0,1,363607
pos,POS-C034040,O=C(CSc1nc2cc(Cl)ccc2s1)Nc1ccccc1,train,5,0,1,82431
pos,POS-C034042,O=C(CSc1nc2ccccc2[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,train,8,0,1,279650
pos,POS-C034043,O=C(CSc1nc2ccccc2[nH]1)c1ccc(Br)cc1,train,8,0,1,82027
pos,POS-C034045,O=C(CSc1nc2ccccc2o1)OCC(=O)c1ccc(Cl)cc1,train,16,0,1,156635
pos,POS-C034046,O=C(CSc1nc2ccccc2o1)c1ccc2c(c1)OCCO2,train,5,0,1,158329
pos,POS-C034049,O=C(CSc1nc2ccccc2s1)Nc1nncs1,train,5,0,1,20256
pos,POS-C034050,O=C(CSc1nc2ccccc2s1)OCC(=O)c1ccc(F)cc1,train,8,0,1,156821
pos,POS-C034054,O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)N1CCCC1,train,8,0,1,544714
pos,POS-C034056,O=C(CSc1ncc(CO)n1Cc1c(F)cccc1F)N1CCCc2ccccc21,train,8,0,1,332526
pos,POS-C034059,O=C(CSc1nccn(-c2ccc(Br)cc2)c1=O)NC1CCCC1,train,5,0,1,169827
pos,POS-C034060,O=C(CSc1nccn(-c2ccc(Br)cc2)c1=O)NCc1ccccc1,train,4,0,1,240797
pos,POS-C034061,O=C(CSc1nccn(-c2ccc3c(c2)OCCO3)c1=O)c1ccccc1,train,8,0,1,275555
pos,POS-C034062,O=C(CSc1nccn(-c2cccc3ccccc23)c1=O)NC1CCCC1,train,5,0,1,311184
pos,POS-C034063,O=C(CSc1nccn2nc(-c3ccc(F)cc3)cc12)Nc1ccc(F)cc1F,train,5,0,1,537021
pos,POS-C034064,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nc(-c2ccc(Br)cc2)cs1,train,8,0,1,532393
pos,POS-C034065,O=C(CSc1ncn(-c2ccccc2)n1)Nc1nccs1,train,8,0,1,37325
pos,POS-C034066,O=C(CSc1ncnc2c1[nH]c1ccc(Br)cc12)NC1CCCCC1,train,5,0,1,212284
pos,POS-C034067,O=C(CSc1ncnc2c1nnn2Cc1ccc(F)cc1)c1ccc(Cl)cc1,train,5,0,1,238855
pos,POS-C034068,O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)NCC1CCCO1,train,8,0,1,213374
pos,POS-C034069,O=C(CSc1ncnc2ccccc12)N1CCCCCC1,train,8,0,1,139689
pos,POS-C034071,O=C(CSc1ncnc2nc[nH]c12)Nc1ccccc1Cl,train,5,0,1,35943
pos,POS-C034073,O=C(CSc1nnc(-c2cccc(Br)c2)o1)N1CCOCC1,train,5,0,1,60115
pos,POS-C034074,O=C(CSc1nnc(-c2cccc(F)c2)n1C1CCCCC1)Nc1ncn[nH]1,train,8,0,1,216935
pos,POS-C034076,O=C(CSc1nnc(-c2ccccc2Cl)o1)Nc1ccc(Br)cc1,train,5,0,1,116108
pos,POS-C034081,O=C(CSc1nnc(-c2ccncc2)n1-c1cccc(C(F)(F)F)c1)NC(=O)Nc1ccccc1,train,8,0,1,347889
pos,POS-C034082,O=C(CSc1nnc(-c2ccncc2)o1)N1CCCCCC1,train,8,0,1,100388
pos,POS-C034083,O=C(CSc1nnc(Cc2ccccc2)n1Cc1ccccc1)Nc1ccc(F)cc1,train,8,0,1,362965
pos,POS-C034084,O=C(CSc1nnc(Cc2cccs2)n1-c1ccccc1)N1CCc2ccccc21,train,8,0,1,349416
pos,POS-C034085,O=C(CSc1nnc2c3cc(-c4ccccc4)nn3ccn12)NCc1ccccc1,train,5,0,1,329616
pos,POS-C034086,O=C(CSc1nnc2ccc(-c3ccc(F)cc3)nn12)NCC1CCCO1,train,8,0,1,472725
pos,POS-C034087,O=C(CSc1nnc2ccc(-c3cccnc3)nn12)N1CCCc2ccccc21,train,5,0,1,305819
pos,POS-C034092,O=C(CSc1nnc2n1CCN2c1ccccc1)N1CCCc2ccccc21,train,8,0,1,311788
pos,POS-C034093,O=C(CSc1nnnn1-c1ccccc1)Nc1ncn[nH]1,train,5,0,1,10938
pos,POS-C034096,O=C(C[C@@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1,train,8,0,1,364489
pos,POS-C034097,O=C(C[C@@H]1CNC[C@H]1O)NCc1cncc2c1CCC2,train,5,0,1,108317
pos,POS-C034098,O=C(C[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCc2c[nH]c3ccccc23)n1,train,5,0,1,350317
pos,POS-C034099,O=C(C[C@@H]1NCCC[C@H]1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,train,10,0,1,129274
pos,POS-C034102,O=C(C[C@H](NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1,train,3,0,1,251110
pos,POS-C034103,O=C(C[C@H]1NCCC[C@@H]1O)Cn1cnc2ccccc2c1=O,train,8,0,1,138717
pos,POS-C034104,O=C(C[S+]([O-])Cc1ccco1)NC/C=C\COc1cc(CN2CCCCC2)ccn1,train,16,0,1,490976
pos,POS-C034105,O=C(Cc1[nH]nc2ccccc12)N1CCOCC1c1ccco1,train,5,0,1,167646
pos,POS-C034106,O=C(Cc1[nH]nc2ccccc12)N1Cc2ncccc2N2CCC[C@H]2C1,train,5,0,1,285240
pos,POS-C034108,O=C(Cc1c(Cl)cccc1C(=O)N1CCCCC1)N1CCCCC1,train,8,0,1,266465
pos,POS-C034109,O=C(Cc1c(F)cccc1Cl)N(Cc1ccsc1)C1CC1,train,8,0,1,122536
pos,POS-C034110,O=C(Cc1c(F)cccc1Cl)N1C2CCC1CC(n1cc(Br)cn1)C2,train,5,0,1,208587
pos,POS-C034111,O=C(Cc1c(F)cccc1Cl)N1CC(CO)C1,train,8,0,1,505493
pos,POS-C034113,O=C(Cc1c(F)cccc1Cl)N1CCC(c2ccsc2)C1,train,5,0,1,122544
pos,POS-C034114,O=C(Cc1c(F)cccc1Cl)N1CCC(c2noc(-c3ccsc3)n2)C1,train,8,0,1,201303
pos,POS-C034115,O=C(Cc1c(F)cccc1Cl)N1CCC(n2nccn2)C1,train,8,0,1,60384
pos,POS-C034117,O=C(Cc1c(F)cccc1Cl)NC1CN(c2ccccn2)C1,train,8,0,1,516208
pos,POS-C034119,O=C(Cc1c(F)cccc1F)Nc1cc(OCc2ccc(Cl)cc2)ccn1,train,24,0,1,274340
pos,POS-C034120,O=C(Cc1c(Sc2cccc(F)c2)[nH]c2ccccc12)N1CCN(c2ncccn2)CC1,train,8,0,1,363654
pos,POS-C034121,O=C(Cc1c[nH]c2cc(Cl)ccc12)NCC1CCOC1,train,5,0,1,458170
pos,POS-C034122,O=C(Cc1c[nH]c2ccc(F)cc12)NC1CCCN(Cc2ccc(F)cc2F)C1=O,train,5,0,1,331181
pos,POS-C034123,O=C(Cc1c[nH]c2ccccc12)N1CC(N2CC3CCCC3C2)C1,train,8,0,1,294677
pos,POS-C034124,O=C(Cc1c[nH]c2ccccc12)N1CCC(Oc2cnccn2)C1,train,5,0,1,473283
pos,POS-C034125,O=C(Cc1c[nH]c2ccccc12)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,train,8,0,1,351511
pos,POS-C034126,O=C(Cc1c[nH]c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1,train,7,0,1,392011
pos,POS-C034127,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc23)CC1,train,5,0,1,277259
pos,POS-C034128,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,train,5,0,1,280711
pos,POS-C034131,O=C(Cc1c[nH]c2ccccc12)NC1CN(c2ccccn2)C1,train,8,0,1,211509
pos,POS-C034133,O=C(Cc1c[nH]c2ccccc12)NCC(c1cccnc1)S(=O)(=O)c1ccccc1,train,5,0,1,349955
pos,POS-C034134,O=C(Cc1c[nH]c2ccccc12)N[C@@H]1c2ccccc2C[C@@H]1O,train,5,0,1,245967
pos,POS-C034136,O=C(Cc1c[nH]c2ncccc12)N1CC(C(F)(F)F)C1,train,8,0,1,38054
pos,POS-C034137,O=C(Cc1c[nH]c2ncccc12)N1CCc2c1cccc2C(F)(F)F,train,8,0,1,200021
pos,POS-C034138,O=C(Cc1c[nH]c2ncccc12)NC1(c2ccc(Cl)cc2)CCC1,train,8,0,1,244807
pos,POS-C034139,O=C(Cc1c[nH]c2ncccc12)NCc1cc(Cl)ccn1,train,8,0,1,512326
pos,POS-C034140,O=C(Cc1c[nH]c2ncccc12)NCc1ccc(C(F)(F)F)cc1,train,8,0,1,159183
pos,POS-C034141,O=C(Cc1c[nH]c2ncccc12)NCc1cccc(Br)c1,train,5,0,1,119726
pos,POS-C034142,O=C(Cc1cc(-c2ccc(Cl)cc2)on1)NCc1ccccn1,train,5,0,1,158790
pos,POS-C034143,O=C(Cc1cc(-c2ccc(F)cc2)on1)NCc1ccco1,train,5,0,1,119163
pos,POS-C034144,O=C(Cc1cc(-c2ccc3c(c2)OCO3)on1)N1CCOCC1,train,8,0,1,127729
pos,POS-C034145,O=C(Cc1cc(-c2ccccc2)on1)N1CCOCC1CCO,train,8,0,1,524630
pos,POS-C034147,O=C(Cc1cc(-c2ccccc2F)on1)NCc1ccccn1,train,8,0,1,159435
pos,POS-C034149,O=C(Cc1cc(=O)nc(SCc2ccc(F)cc2)[nH]1)NCC1CCCCC1,train,8,0,1,292018
pos,POS-C034150,O=C(Cc1cc(=O)oc2cc(O)ccc12)N[C@H](CSCc1ccccc1)C(=O)O,train,5,0,1,307690
pos,POS-C034151,O=C(Cc1cc(C(F)(F)F)ccn1)N1CC(C2CCOCC2)C1,train,8,0,1,137242
pos,POS-C034152,O=C(Cc1cc(Cl)cc2c1OCC2)N1CCCC(c2ccn[nH]2)C1,train,8,0,1,216063
pos,POS-C034153,O=C(Cc1cc(Cl)ccc1Sc1ccccc1)N1CCOCC1,train,8,0,1,209070
pos,POS-C034154,O=C(Cc1cc2ccccc2[nH]c1=O)N1CCN(CCc2ccccc2)CC1,train,8,0,1,354716
pos,POS-C034156,O=C(Cc1ccc(-c2ccccc2)cc1)N1C2CCC1CC(F)C2,train,8,0,1,312901
pos,POS-C034157,O=C(Cc1ccc(-c2ccccc2)cc1)NCCc1cccs1,train,18,0,1,281059
pos,POS-C034158,O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCC(N2CCCCC2)CC1,train,5,0,1,368952
pos,POS-C034160,O=C(Cc1ccc(-n2cnnn2)cc1)Nc1cnn(CC2CCCO2)c1,train,5,0,1,468821
pos,POS-C034161,O=C(Cc1ccc(Br)cc1)NC1CCC12CCOCC2,train,5,0,1,141123
pos,POS-C034164,O=C(Cc1ccc(Br)cc1)NS(=O)(=O)c1ccc(F)c2ncccc12,train,5,0,1,156322
pos,POS-C034165,O=C(Cc1ccc(C(F)(F)F)cc1)N1CC2CN(c3nccs3)CC2C1,train,8,0,1,529087
pos,POS-C034167,O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2[nH]cnc2C12CCOCC2,train,8,0,1,251710
pos,POS-C034168,O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC(c2nc(-c3ccccn3)no2)CC1,train,5,0,1,277127
pos,POS-C034169,O=C(Cc1ccc(Cl)cc1)N1C2CCC1CC(n1ccnn1)C2,train,5,0,1,468470
pos,POS-C034170,O=C(Cc1ccc(Cl)cc1)N1CCC(Oc2ccccn2)C1,train,5,0,1,166160
pos,POS-C034171,O=C(Cc1ccc(Cl)cc1)N1CCC(Oc2ccncc2)CC1,train,8,0,1,212431
pos,POS-C034173,O=C(Cc1ccc(Cl)cc1)NC(c1ccccc1)c1ccccc1,train,5,0,1,304962
pos,POS-C034174,O=C(Cc1ccc(Cl)cc1)NC1CC(=O)N(c2ccccc2)C1,train,8,0,1,528481
pos,POS-C034175,O=C(Cc1ccc(Cl)cc1)NCC1(c2cccs2)CC1,train,8,0,1,126016
pos,POS-C034176,O=C(Cc1ccc(Cl)cc1)NCC1CCN(Cc2ccco2)CC1,train,8,0,1,261263
pos,POS-C034177,O=C(Cc1ccc(Cl)cc1)NCCCNC(=O)c1ccco1,train,8,0,1,462233
pos,POS-C034178,O=C(Cc1ccc(Cl)cc1)NCCNC(=O)c1cccs1,train,5,0,1,89313
pos,POS-C034181,O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,train,13,0,2,467333
pos,POS-C034182,O=C(Cc1ccc(Cl)cc1)NCc1nccnc1-c1cccnc1,train,8,0,1,201519
pos,POS-C034188,O=C(Cc1ccc(F)cc1)N/N=C/c1ccc(Cl)cc1Cl,train,5,0,1,82058
pos,POS-C034190,O=C(Cc1ccc(F)cc1)N1C2CCC1CC(n1cncn1)C2,train,7,0,1,174908
pos,POS-C034191,O=C(Cc1ccc(F)cc1)N1CC(Cn2cc(Cl)cn2)C1,train,5,0,1,89159
pos,POS-C034194,O=C(Cc1ccc(F)cc1)N1CCC(c2ccsc2)CC1,train,8,0,1,171286
pos,POS-C034195,O=C(Cc1ccc(F)cc1)N1CCCC(Oc2cnccn2)C1,train,5,0,1,170998
pos,POS-C034196,O=C(Cc1ccc(F)cc1)N1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1,train,8,0,1,547068
pos,POS-C034199,O=C(Cc1ccc(F)cc1)N1CCSC(c2ccccc2)CC1,train,5,0,1,252100
pos,POS-C034200,O=C(Cc1ccc(F)cc1)NC1(c2cccs2)CCCC1,train,5,0,1,171281
pos,POS-C034201,O=C(Cc1ccc(F)cc1)NCC(c1ccsc1)c1ccco1,train,5,0,1,203806
pos,POS-C034203,O=C(Cc1ccc(F)cc1)NCc1ccc(-c2cccs2)o1,train,5,0,1,159541
pos,POS-C034204,O=C(Cc1ccc(F)cc1)NCc1ccc(-c2ccoc2)nc1,train,8,0,1,201811
pos,POS-C034205,O=C(Cc1ccc(F)cc1)NCc1ccc(C(=O)O)c(C2CC2)n1,train,5,0,1,206339
pos,POS-C034206,O=C(Cc1ccc(F)cc1)NCc1nnnn1C1CCCCC1,train,5,0,1,142028
pos,POS-C034209,O=C(Cc1ccc(F)cc1)Nc1ccc(N2CCCCC2=O)cc1,train,6,0,1,478996
pos,POS-C034210,O=C(Cc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2,train,8,0,1,306748
pos,POS-C034211,O=C(Cc1ccc(F)cc1)Nc1cccc(C2OCCCO2)c1,train,8,0,1,209825
pos,POS-C034212,O=C(Cc1ccc(F)cc1)Nc1nc2c(Cl)cccc2s1,train,8,0,1,455810
pos,POS-C034213,O=C(Cc1ccc(F)cc1F)N1CC(N2CC3CCCC3C2)C1,train,8,0,1,223578
pos,POS-C034215,O=C(Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1)NCc1cccs1,train,5,0,1,377182
pos,POS-C034217,O=C(Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCOCC1,train,8,0,1,311382
pos,POS-C034219,O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,8,0,1,201708
pos,POS-C034220,O=C(Cc1ccc(OC(F)(F)F)cc1)NC1CCC(O)(c2ccccc2)CC1,train,5,0,1,312645
pos,POS-C034223,O=C(Cc1ccc2c(c1)CCC2)N1CCC(c2nnc3n2CCC3)CC1,train,8,0,1,543119
pos,POS-C034224,O=C(Cc1ccc2c(c1)CCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,308741
pos,POS-C034225,O=C(Cc1ccc2c(c1)CCO2)Nc1ccc(Br)cn1,train,8,0,1,84932
pos,POS-C034229,O=C(Cc1ccc2c(c1)OCO2)N1CCC(Oc2cccc3cccnc23)CC1,train,8,0,1,351082
pos,POS-C034230,O=C(Cc1ccc2c(c1)OCO2)NCCn1nc2c(cc1=O)CCC2,train,8,0,1,214029
pos,POS-C034231,O=C(Cc1ccc2c(c1)OCO2)Nc1cnn(C2CCOC2)c1,train,8,0,1,131298
pos,POS-C034232,O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1,train,8,0,1,479090
pos,POS-C034233,O=C(Cc1ccc2ccccc2c1)Nc1ccc2c(c1)OCO2,train,5,0,1,532664
pos,POS-C034236,O=C(Cc1cccc(C(=O)O)c1)NC1CCN(C(=O)c2ccccc2F)CC1,train,5,0,1,310659
pos,POS-C034237,O=C(Cc1cccc(C(F)(F)F)c1)N/N=C/c1cccn1-c1ccc(I)cc1,train,8,0,1,274501
pos,POS-C034239,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC2CN(c3ccccn3)CC21,train,8,0,1,482394
pos,POS-C034240,O=C(Cc1cccc(C(F)(F)F)c1)N1CCc2nc[nH]c2C1,train,8,0,1,87414
pos,POS-C034241,O=C(Cc1cccc(Cl)c1)N1CCCC(c2nn[nH]n2)C1,train,5,0,1,65399
pos,POS-C034242,O=C(Cc1cccc(Cl)c1)Nc1c[nH]ccc1=O,train,5,0,1,36479
pos,POS-C034244,O=C(Cc1cccc(F)c1)NC1CCc2n[nH]c(=O)cc2C1,train,5,0,1,126538
pos,POS-C034246,O=C(Cc1cccc(F)c1)N[C@H]1CCC(=O)N[C@@H]1c1ccccc1,train,5,0,1,478875
pos,POS-C034247,O=C(Cc1cccc(F)c1)Nc1cc(-c2cccs2)no1,train,10,0,2,82578
pos,POS-C034248,O=C(Cc1cccc(F)c1)Nc1ccccc1Oc1ccccc1,train,5,0,1,275402
pos,POS-C034249,O=C(Cc1cccc(F)c1)Nc1cn[nH]c1C1CCNC1,train,5,0,1,95797
pos,POS-C034251,O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)[se]2)nn1,train,5,0,1,384026
pos,POS-C034252,O=C(Cc1cccc2ccccc12)N1CC(Cn2ccnc2)C1,train,8,0,1,479213
pos,POS-C034254,O=C(Cc1cccc2ccccc12)NCC1(c2ccsc2)CC1,train,5,0,1,281064
pos,POS-C034256,O=C(Cc1cccc2ccccc12)NCc1ccc(C2CC2)nc1,train,8,0,1,308451
pos,POS-C034257,O=C(Cc1cccc2ccccc12)NCc1cncc(-c2ccsc2)c1,train,8,0,1,544611
pos,POS-C034258,O=C(Cc1cccc2ccccc12)NCc1cnn2c1CCCC2,train,5,0,1,538879
pos,POS-C034259,O=C(Cc1cccc2ccccc12)Nc1cc(-c2ccccn2)no1,train,8,0,1,274790
pos,POS-C034260,O=C(Cc1cccc2ccccc12)Nc1ccc2scnc2c1,train,8,0,1,532522
pos,POS-C034262,O=C(Cc1cccc2ccccc12)Nc1onc2c1CCCC2,train,5,0,1,246063
pos,POS-C034263,O=C(Cc1cccc2cccnc12)N1CCC(O)(C(F)(F)F)CC1,train,8,0,1,166526
pos,POS-C034264,O=C(Cc1ccccc1)N/N=C(\c1ccccc1)c1cccnc1,train,8,0,1,276615
pos,POS-C034265,O=C(Cc1ccccc1)N/N=C/c1ccc(Br)cc1,train,5,0,1,84914
pos,POS-C034266,O=C(Cc1ccccc1)N1CCC(c2nc3ccccc3[nH]2)CC1,train,8,0,1,538981
pos,POS-C034267,O=C(Cc1ccccc1)N1CCCC(C(=O)N2CCN(CC(F)(F)F)CC2)C1,train,8,0,1,296193
pos,POS-C034268,O=C(Cc1ccccc1)N1CCCC(Oc2ccncc2Cl)C1,train,5,0,1,212416
pos,POS-C034269,O=C(Cc1ccccc1)N1CCCC(c2nc(-c3cnccn3)no2)C1,train,5,0,1,250207
pos,POS-C034270,O=C(Cc1ccccc1)N1CCN(C(=O)Cc2ccccc2)CC1,train,8,0,1,287069
pos,POS-C034271,O=C(Cc1ccccc1)NC(=S)Nc1ccc(Cl)cn1,train,5,0,1,57411
pos,POS-C034273,O=C(Cc1ccccc1)NCC(=O)OCC(=O)c1ccc(F)cc1,train,5,0,1,203855
pos,POS-C034274,O=C(Cc1ccccc1)NCCC(=O)N1CCOC2CCCCC21,train,5,0,1,268391
pos,POS-C034275,O=C(Cc1ccccc1)NCCCNC(=O)Cc1ccccc1,train,8,0,1,258909
pos,POS-C034276,O=C(Cc1ccccc1)NCCCNC(=O)c1cccs1,train,8,0,1,134759
pos,POS-C034277,O=C(Cc1ccccc1)NCCOc1cccc(C(F)(F)F)c1,train,8,0,1,466420
pos,POS-C034280,O=C(Cc1ccccc1)Nc1cc(OCc2ccccc2)ncn1,train,8,0,1,533024
pos,POS-C034281,O=C(Cc1ccccc1)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1,train,5,0,1,479917
pos,POS-C034282,O=C(Cc1ccccc1)Nc1ccc2c(c1)oc1ccccc12,train,8,0,1,537137
pos,POS-C034283,O=C(Cc1ccccc1)Nc1ncc(Cc2ccccc2)s1,train,8,0,1,527955
pos,POS-C034284,O=C(Cc1ccccc1)Nc1nnc(-c2ccccc2Cl)s1,train,5,0,1,117206
pos,POS-C034285,O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1,train,5,0,1,365891
pos,POS-C034286,O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1,train,5,0,1,377669
pos,POS-C034288,O=C(Cc1ccccc1Br)NC1(c2nc(-c3ccncc3)no2)CCCCC1,train,5,0,1,309980
pos,POS-C034289,O=C(Cc1ccccc1Br)NCc1ccccc1,train,5,0,1,86682
pos,POS-C034290,O=C(Cc1ccccc1Cl)N(Cc1cccs1)C1CCOCC1,train,8,0,1,216339
pos,POS-C034291,O=C(Cc1ccccc1Cl)N1CCC(COc2ccncc2Cl)CC1,train,8,0,1,251249
pos,POS-C034292,O=C(Cc1ccccc1Cl)N1CCCN(C2CCSC2)CC1,train,8,0,1,189400
pos,POS-C034293,O=C(Cc1ccccc1Cl)N1CCSC(c2ccco2)CC1,train,8,0,1,170423
pos,POS-C034294,O=C(Cc1ccccc1Cl)NC1(c2cccs2)CCCC1,train,5,0,1,170451
pos,POS-C034295,O=C(Cc1ccccc1Cl)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1,train,8,0,1,261383
pos,POS-C034297,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccoc2)cs1,train,5,0,1,159005
pos,POS-C034299,O=C(Cc1ccccc1Cl)NCc1cncc(-c2ccco2)c1,train,5,0,1,527455
pos,POS-C034300,O=C(Cc1ccccc1Cl)NNC(=O)Nc1ccccc1,train,5,0,1,512698
pos,POS-C034301,O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1,train,5,0,1,477637
pos,POS-C034302,O=C(Cc1ccccc1Cl)Nc1nc2ccccc2s1,train,8,0,1,82389
pos,POS-C034303,O=C(Cc1ccccc1F)N1CCc2[nH]cnc2C1c1ccccc1,train,8,0,1,277580
pos,POS-C034304,O=C(Cc1ccccc1F)NCC(=O)Nc1nc2ccccc2[nH]1,train,8,0,1,522279
pos,POS-C034305,O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1,train,5,0,1,347517
pos,POS-C034306,O=C(Cc1cccn1-c1ccc(Cl)cc1)NC1CCCC1,train,8,0,1,173941
pos,POS-C034307,O=C(Cc1cccn1-c1ccc(F)cc1)NCc1ccc(F)cc1,train,8,0,1,241171
pos,POS-C034308,O=C(Cc1cccn1-c1cccc(Cl)c1)NCc1ccccn1,train,8,0,1,203138
pos,POS-C034310,O=C(Cc1cccn1-c1ccccc1)NCc1cc(F)ccc1F,train,8,0,1,241163
pos,POS-C034311,O=C(Cc1cccnc1)N1CCC(Oc2ccncc2Br)C1,train,5,0,1,516525
pos,POS-C034312,O=C(Cc1cccnc1)N1CCCC(COc2ncccc2C(F)(F)F)C1,train,8,0,1,251718
pos,POS-C034314,O=C(Cc1cccnc1)N1CCSC(c2ccco2)CC1,train,8,0,1,134714
pos,POS-C034315,O=C(Cc1cccnc1)NC(CO)c1ccccc1,train,5,0,1,93274
pos,POS-C034317,O=C(Cc1cccnc1)NCCn1nc(C(F)(F)F)ccc1=O,train,8,0,1,509439
pos,POS-C034318,O=C(Cc1cccnc1)NCc1cn(-c2ccccc2)nc1-c1ccc(F)cc1,train,8,0,1,491559
pos,POS-C034319,O=C(Cc1cccnc1)NCc1nccnc1-c1ccsc1,train,8,0,1,121636
pos,POS-C034320,O=C(Cc1cccs1)N(CCn1ccc(-c2ccncc2)n1)C1CCCC1,train,8,0,1,318770
pos,POS-C034322,O=C(Cc1cccs1)N(Cc1ccoc1)Cc1cccs1,train,5,0,1,125046
pos,POS-C034324,O=C(Cc1cccs1)N1CCC(n2cnc3ncccc3c2=O)CC1,train,5,0,1,211575
pos,POS-C034325,O=C(Cc1cccs1)N1CCCC(Oc2ncc(Cl)cn2)C1,train,5,0,1,457156
pos,POS-C034328,O=C(Cc1cccs1)N1CCN(c2cccc(Cl)c2)CC1,train,8,0,1,129710
pos,POS-C034329,O=C(Cc1cccs1)N1CCN(c2cnn3cnnc3c2)CC1,train,5,0,1,94619
pos,POS-C034331,O=C(Cc1cccs1)N1CCSC(c2cccs2)CC1,train,8,0,1,97979
pos,POS-C034332,O=C(Cc1cccs1)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,5,0,1,88382
pos,POS-C034333,O=C(Cc1cccs1)NC1CCC(Oc2ccccn2)CC1,train,5,0,1,524529
pos,POS-C034335,O=C(Cc1cccs1)NCCCn1ccnc1-c1ccccc1,train,8,0,1,214200
pos,POS-C034336,O=C(Cc1cccs1)NCCn1ccc(-c2ccsc2)n1,train,8,0,1,91102
pos,POS-C034338,O=C(Cc1cccs1)NCCn1nc2c(cc1=O)CCC2,train,8,0,1,96462
pos,POS-C034339,O=C(Cc1cccs1)NCCn1ncc2c(N3CCN(c4ncccn4)CC3)ncnc21,train,8,0,1,316328
pos,POS-C034340,O=C(Cc1cccs1)NCc1cccc(-n2ccc(C(=O)O)n2)c1,train,5,0,1,162358
pos,POS-C034341,O=C(Cc1cccs1)NCc1cccnc1-c1ccsc1,train,8,0,1,121423
pos,POS-C034342,O=C(Cc1cccs1)NCc1nccnc1-c1cccs1,train,5,0,1,456345
pos,POS-C034343,O=C(Cc1cccs1)Nc1cnn(CC2CCOCC2)c1,train,8,0,1,103038
pos,POS-C034344,O=C(Cc1cccs1)Nc1nnc(Cc2ccccc2)s1,train,8,0,1,456337
pos,POS-C034345,O=C(Cc1cccs1)OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1,train,8,0,1,157758
pos,POS-C034346,O=C(Cc1ccn(-c2ccc(F)cc2)n1)Nc1cc2n(n1)CCCC2,train,8,0,1,209718
pos,POS-C034349,O=C(Cc1ccsc1)N1CC(c2ccccc2)C(c2ncon2)C1,train,6,0,1,207132
pos,POS-C034350,O=C(Cc1ccsc1)N1CCCCC1c1nc(-c2ccncc2)no1,train,8,0,1,211595
pos,POS-C034351,O=C(Cc1ccsc1)N1CCCN(C2CCSC2)CC1,train,8,0,1,514817
pos,POS-C034353,O=C(Cc1ccsc1)NCC(c1ccco1)c1ccco1,train,5,0,1,125180
pos,POS-C034355,O=C(Cc1ccsc1)NCCn1ccc(-c2cnccn2)n1,train,8,0,1,513149
pos,POS-C034356,O=C(Cc1ccsc1)NCc1cccnc1Oc1ccccc1,train,8,0,1,204002
pos,POS-C034357,O=C(Cc1ccsc1)NCc1ccnc(-c2cccs2)c1,train,8,0,1,121387
pos,POS-C034358,O=C(Cc1ccsc1)NCc1nnc2cc(C(F)(F)F)ccn12,train,8,0,1,56423
pos,POS-C034360,O=C(Cc1ccsc1)Nc1cccn2c(C3CCC3)nnc12,train,16,0,2,128601
pos,POS-C034361,O=C(Cc1ccsc1)Nc1cnn(CC2CCCCO2)c1,train,8,0,1,103070
pos,POS-C034362,O=C(Cc1cn(-c2ccccc2)nc1-c1ccc(F)cc1)NCC(=O)Nc1cccnc1,train,8,0,1,362302
pos,POS-C034363,O=C(Cc1cn2c(n1)CCCC2)NCc1ccc(C(=O)O)cc1,train,8,0,1,175502
pos,POS-C034364,O=C(Cc1cnn(-c2ccccc2)n1)N1CCOCC1CCO,train,5,0,1,143637
pos,POS-C034366,O=C(Cc1coc2cc(F)ccc12)N1CCOC2(CCCOC2)C1,train,8,0,1,216961
pos,POS-C034367,O=C(Cc1coc2ccc3ccccc3c12)NC1CCCCC1,train,16,0,2,285598
pos,POS-C034369,O=C(Cc1coc2ccc3ccccc3c12)Nc1ccccc1F,train,8,0,1,274094
pos,POS-C034370,O=C(Cc1coc2ccccc12)NC1(c2ncon2)CCOCC1,train,5,0,1,168094
pos,POS-C034371,O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,328480
pos,POS-C034372,O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,275128
pos,POS-C034373,O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,328912
pos,POS-C034376,O=C(Cc1csc(-c2ccc3c(c2)OCO3)n1)N1CCC(N2CCCC2)C1,train,8,0,1,289805
pos,POS-C034380,O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,278000
pos,POS-C034381,O=C(Cc1csc(-c2ccccc2Cl)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,8,0,1,328925
pos,POS-C034382,O=C(Cc1csc(-c2ccccn2)n1)NCC1CN2CCCC2CO1,train,8,0,1,475654
pos,POS-C034383,O=C(Cc1csc(-c2ccccn2)n1)NCCn1cccc1,train,8,0,1,128730
pos,POS-C034384,O=C(Cc1csc(-c2ccccn2)n1)N[C@H](CO)Cc1ccccc1,train,5,0,1,249462
pos,POS-C034387,O=C(Cc1csc(-n2cccc2)n1)NC(c1ccccc1)c1nc2ccccc2[nH]1,train,8,0,1,348773
pos,POS-C034389,O=C(Cc1csc(C2CC2)n1)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)O,train,8,0,1,142510
pos,POS-C034390,O=C(Cc1csc(Cc2ccc(F)cc2)n1)NCCCCN1CCN(c2ccccc2)CC1,train,4,0,1,551464
pos,POS-C034391,O=C(Cc1csc(NC(=O)C2CC2)n1)NCc1ccc(Cl)cc1,train,5,0,1,125680
pos,POS-C034392,O=C(Cc1csc(NC(=O)C2CC2)n1)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,85070
pos,POS-C034393,O=C(Cc1csc(NC(=O)c2ccccc2)n1)Nc1cccc(Br)c1,train,5,0,1,199586
pos,POS-C034394,O=C(Cc1csc(Nc2ccc(F)cc2)n1)N1CCCC1,train,8,0,1,93029
pos,POS-C034395,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)N1CCN(c2ccccn2)CC1,train,8,0,1,281562
pos,POS-C034396,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCCc1ccccc1,train,8,0,1,533219
pos,POS-C034397,O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCc1ccco1,train,16,0,2,119969
pos,POS-C034398,O=C(Cc1csc(Nc2ccccc2)n1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,train,8,0,1,353799
pos,POS-C034399,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCCC1Cc1ccc(F)cc1,train,5,0,1,308133
pos,POS-C034400,O=C(Cc1n[nH]c(=O)c2ccccc12)N1CCOC(C(F)(F)F)C1,train,5,0,1,456523
pos,POS-C034401,O=C(Cc1n[nH]c(=O)c2ccccc12)NC1CCN(c2ccccn2)C1,train,5,0,1,250202
pos,POS-C034402,O=C(Cc1n[nH]c(=O)c2ccccc12)N[C@H](CO)Cc1ccccc1,train,5,0,1,533526
pos,POS-C034403,O=C(Cc1n[nH]c(=O)c2ccccc12)Nc1ccc[nH]c1=O,train,5,0,1,84362
pos,POS-C034404,O=C(Cc1n[nH]c2c1CCCC2)NC1CCCN(C(=O)N2CCCC2)C1,train,8,0,1,272087
pos,POS-C034407,O=C(Cc1nc(C2CCOCC2)n[nH]1)NCCCC1CCCC1,train,8,0,1,197176
pos,POS-C034410,O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,273721
pos,POS-C034411,O=C(Cc1nnc(-c2ccsc2)o1)N1CCc2ccccc2C1,train,8,0,1,162258
pos,POS-C034412,O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2n[nH]nc2C1,train,5,0,1,545029
pos,POS-C034413,O=C(Cc1noc(C2CC23CCNC3)n1)Nc1ccccc1,train,8,0,1,462667
pos,POS-C034415,O=C(Cn1c(-c2ccccn2)nc2ccccc21)N1CCCC1,train,8,0,1,211501
pos,POS-C034416,O=C(Cn1c(-c2ccccn2)nc2ccccc21)Nc1ccc(OC(F)(F)F)cc1,train,5,0,1,485502
pos,POS-C034417,O=C(Cn1c(-c2nnco2)cc2ccccc21)NCC1CCCO1,train,5,0,1,172621
pos,POS-C034419,O=C(Cn1c(=O)[nH]c(=O)c2ccccc21)N1CCCCC1,train,5,0,1,96593
pos,POS-C034420,O=C(Cn1c(=O)[nH]c2ccccc21)N1CCCN(C(=O)c2ccccc2)CC1,train,8,0,1,313786
pos,POS-C034422,O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1,train,5,0,1,481458
pos,POS-C034423,O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2oc3ccccc3c21)NCC1CCCO1,train,5,0,1,349063
pos,POS-C034424,O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NC1CCN(Cc2ccccc2)CC1,train,8,0,1,385996
pos,POS-C034425,O=C(Cn1c(=O)n(-c2ccccc2)c2ncccc21)NCCCN1CCOCC1,train,8,0,1,320660
pos,POS-C034426,O=C(Cn1c(=O)n(C2CCCC2)c2ncccc21)Nc1ccc(Br)cc1,train,8,0,1,248029
pos,POS-C034427,O=C(Cn1c(=O)n(CC2CS2)c2ccccc21)c1ccccc1,train,5,0,1,204060
pos,POS-C034428,O=C(Cn1c(=O)n(CCc2ccccc2)c(=O)c2ncccc21)NCc1ccco1,train,8,0,1,331963
pos,POS-C034429,O=C(Cn1c(=O)n(Cc2ccc(Cl)cc2)c(=O)c2ncccc21)Nc1ccc2c(c1)OCCO2,train,8,0,1,361949
pos,POS-C034430,O=C(Cn1c(=O)n(Cc2ccc3c(c2)OCO3)c(=O)c2oc3ccccc3c21)NCc1ccccc1,train,5,0,1,496612
pos,POS-C034431,O=C(Cn1c(=O)n(Cc2ccccc2)c(=O)c2ncccc21)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,347868
pos,POS-C034432,O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)OCc1ccccc1,train,8,0,1,329505
pos,POS-C034433,O=C(Cn1c(=O)n2nc(-c3cccc(F)c3)nc2c2ccccc21)c1cccc(Cl)c1,train,5,0,1,347465
pos,POS-C034434,O=C(Cn1c(=O)nc(NC2CCCC2)c2ccccc21)Nc1cc(F)cc(F)c1,train,8,0,1,307985
pos,POS-C034435,O=C(Cn1c(=O)oc2cc(Cl)ccc21)N1CCC2(CC1)OCCO2,train,5,0,1,129620
pos,POS-C034436,O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCc2ccccc2C1,train,5,0,1,201380
pos,POS-C034437,O=C(Cn1c(=O)oc2ccccc21)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1,train,5,0,1,485997
pos,POS-C034438,O=C(Cn1c(=O)oc2ccccc21)N1CCC(COc2cccc(C(F)(F)F)n2)C1,train,8,0,1,277452
pos,POS-C034440,O=C(Cn1c(=O)oc2ccccc21)NCC1(c2ccsc2)CC1,train,5,0,1,466690
pos,POS-C034441,O=C(Cn1c(=O)oc2ccccc21)NCCn1nc(-c2cccs2)cc1C1CC1,train,8,0,1,486233
pos,POS-C034445,O=C(Cn1c(C2CCCCC2)nc2ccccc21)N1CCOC2(CCOCC2)C1,train,4,0,1,359588
pos,POS-C034446,O=C(Cn1c(C2CCCO2)nc2ccccc21)NCc1ccco1,train,8,0,1,213837
pos,POS-C034447,O=C(Cn1c(CN2CCOCC2)nc2ccccc21)N1CCCC1,train,8,0,1,476533
pos,POS-C034448,O=C(Cn1c(Cl)nc2ccccc21)c1ccc2c(c1)OCCO2,train,5,0,1,157404
pos,POS-C034449,O=C(Cn1c(NCCCO)nc2ccccc21)c1cccs1,train,5,0,1,517497
pos,POS-C034450,O=C(Cn1c2c(c(=O)n(C3CCCCC3)c1=O)CCC2)Nc1ccc2c(c1)OCCO2,train,5,0,1,356957
pos,POS-C034451,O=C(Cn1c2c(c(=O)n3ncnc13)CCCC2)c1ccc(Br)cc1,train,5,0,1,160978
pos,POS-C034452,O=C(Cn1c2ccccc2c(=O)c2ccccc21)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,362344
pos,POS-C034453,O=C(Cn1c2ccccc2n2ncnc12)c1ccc(Cl)cc1,train,5,0,1,116382
pos,POS-C034455,O=C(Cn1cc(-c2ccccc2)c(N2CCOCC2)n1)N1CCN(c2ccccc2)CC1,train,8,0,1,379612
pos,POS-C034456,O=C(Cn1cc(-c2ccccc2)c(N2CCOCC2)n1)Nc1ccc2c(c1)OCCO2,train,8,0,1,353880
pos,POS-C034459,O=C(Cn1cc(-c2cnc3ccccc3c2)nn1)N1CCCC1,train,8,0,1,523099
pos,POS-C034460,O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)NC1CCCC1,train,5,0,1,279040
pos,POS-C034461,O=C(Cn1cc(-c2nc(C3CC3)no2)ccc1=O)NCc1ccc(F)cc1F,train,5,0,1,241207
pos,POS-C034464,O=C(Cn1cc(NC(=O)N2CCC(F)(F)C2)cn1)N1CCOCC1,train,8,0,1,73094
pos,POS-C034468,O=C(Cn1ccc(C(F)(F)F)n1)N1CC(CO)C1,train,8,0,1,2486
pos,POS-C034469,O=C(Cn1ccc(C(F)(F)F)n1)N1CCC(Nc2ccccc2)C1,train,8,0,1,130352
pos,POS-C034470,O=C(Cn1ccc2ccc(F)cc21)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,305254
pos,POS-C034471,O=C(Cn1ccc2ccccc21)N1CCSC(c2cccs2)CC1,train,8,0,1,253424
pos,POS-C034474,O=C(Cn1ccc2ccccc21)NC1CCN(c2ccccn2)C1,train,8,0,1,253712
pos,POS-C034475,O=C(Cn1ccc2ccccc21)NC1CCn2ccnc2C1,train,8,0,1,171932
pos,POS-C034476,O=C(Cn1ccc2ccccc21)Nc1cc(-n2cncn2)ncn1,train,5,0,1,119640
pos,POS-C034477,O=C(Cn1ccc2ccccc21)Nc1ccc(-c2ccn[nH]2)cc1,train,8,0,1,241955
pos,POS-C034478,O=C(Cn1ccc2ccccc21)Nc1cnn(C2CCOCC2)c1,train,8,0,1,218762
pos,POS-C034479,O=C(Cn1cccc(-c2nc(-c3ccc(Cl)cc3)no2)c1=O)N1CCCc2ccccc21,train,8,0,1,361931
pos,POS-C034480,O=C(Cn1cccc(-c2nc(-c3ccccc3Cl)no2)c1=O)c1ccc(F)cc1,train,5,0,1,302530
pos,POS-C034483,O=C(Cn1cccc1)N1CC(n2cc(COc3ccccc3)nn2)C1,train,5,0,1,215005
pos,POS-C034485,O=C(Cn1cccc1)N1CCC(Oc2ccncc2Cl)C1,train,5,0,1,92130
pos,POS-C034487,O=C(Cn1cccc1)N1CCc2nc3ccc(F)cn3c(=O)c2C1,train,8,0,1,522292
pos,POS-C034489,O=C(Cn1cccc1)NCC1CCCN1c1nc2ccccc2o1,train,8,0,1,218802
pos,POS-C034490,O=C(Cn1cccc1-c1nnc(-c2ccccc2)o1)N1CCN(C2CCCCC2)CC1,train,5,0,1,369529
pos,POS-C034491,O=C(Cn1ccccc1=O)N1Cc2ncccc2N2CCC[C@H]2C1,train,5,0,1,218522
pos,POS-C034492,O=C(Cn1cccn1)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1,train,8,0,1,120230
pos,POS-C034493,O=C(Cn1ccnc1)NCc1nnc2cc(C(F)(F)F)ccn12,train,13,0,1,36842
pos,POS-C034494,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)N1CCN(c2ccccc2)CC1,train,7,0,1,494119
pos,POS-C034495,O=C(Cn1ccnc1-c1ccnc(N2CCSCC2)c1)NC1CCCC1,train,6,0,1,535944
pos,POS-C034496,O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,train,13,0,1,24662
pos,POS-C034497,O=C(Cn1ccs/c1=N\C(=O)C(F)(F)F)c1ccccc1,train,8,0,1,54836
pos,POS-C034498,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)NC1CCCC1,train,5,0,1,523541
pos,POS-C034499,O=C(Cn1cnc(-c2ccc(Cl)cc2)cc1=O)Nc1ccncc1,train,5,0,1,157513
pos,POS-C034501,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)Nc1ccccn1,train,5,0,1,157911
pos,POS-C034502,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCCCCC1,train,8,0,1,530565
pos,POS-C034503,O=C(Cn1cnc(-c2ccccc2)cc1=O)N1CCN(c2ccc(F)c(Cl)c2)CC1,train,8,0,1,331067
pos,POS-C034504,O=C(Cn1cnc(-c2ccccc2)cc1=O)NCCC(c1ccccc1)c1ccccc1,train,7,0,1,391419
pos,POS-C034505,O=C(Cn1cnc(-c2cccs2)cc1=O)Nc1ccccc1Cl,train,5,0,1,117115
pos,POS-C034507,O=C(Cn1cnc2c(c1=O)CCCC2)NCCCc1ccccc1,train,8,0,1,480445
pos,POS-C034508,O=C(Cn1cnc2c(c1=O)CCCC2)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,461691
pos,POS-C034509,O=C(Cn1cnc2c(nnn2-c2ccccc2)c1=O)NCc1ccccc1CN1CCCC1=O,train,8,0,1,365049
pos,POS-C034510,O=C(Cn1cnc2c(oc3ccccc32)c1=O)NC1CCOCC1,train,5,0,1,168076
pos,POS-C034516,O=C(Cn1cnc2ccccc2c1=O)N1CC(Oc2ccnc(C(F)(F)F)c2)C1,train,8,0,1,240057
pos,POS-C034517,O=C(Cn1cnc2ccccc2c1=O)NCc1ccc(Cl)cc1,train,8,0,1,158769
pos,POS-C034518,O=C(Cn1cnc2ccccc2c1=O)NNC(=O)c1ccccc1,train,8,0,1,522073
pos,POS-C034519,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,305775
pos,POS-C034520,O=C(Cn1cnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,533090
pos,POS-C034521,O=C(Cn1cnc2ccccc2c1=O)c1ccc(Cl)c(Cl)c1,train,5,0,1,115748
pos,POS-C034522,O=C(Cn1cnc2ccccc2c1=O)c1ccc2ccccc2c1,train,5,0,1,537100
pos,POS-C034523,O=C(Cn1cnc2nc3n(c2c1=O)CCC3)NCc1ccccc1,train,10,0,2,168771
pos,POS-C034525,O=C(Cn1cnc2scc(-c3ccc(Br)cc3)c2c1=O)N1CCCC1,train,5,0,1,202805
pos,POS-C034527,O=C(Cn1cnc2sccc2c1=O)NCC1(O)CCCCC1,train,8,0,1,459188
pos,POS-C034528,O=C(Cn1cncn1)N/N=C/c1cccc(Br)c1,train,5,0,1,10116
pos,POS-C034529,O=C(Cn1cncn1)N1CCC(c2ccc3cccnc3n2)CC1,train,8,0,1,173251
pos,POS-C034530,O=C(Cn1cncn1)N1CCN(c2ccccc2F)CC1,train,5,0,1,66148
pos,POS-C034531,O=C(Cn1cnnn1)N1CCN(C(=O)NC2CCc3c(Cl)cccc32)CC1,train,5,0,1,524355
pos,POS-C034532,O=C(Cn1cnnn1)N1CCc2ccccc2C1Cc1ccccc1,train,5,0,1,250027
pos,POS-C034533,O=C(Cn1cnnn1)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CS[C@H]12,train,5,0,1,507141
pos,POS-C034534,O=C(Cn1nc(-c2ccc(Cl)cc2)ccc1=O)N1CCCCCC1,train,5,0,1,216157
pos,POS-C034535,O=C(Cn1nc(-c2ccc(F)cc2)c2sc(N3CCCC3)nc2c1=O)NCCc1ccccc1,train,5,0,1,375397
pos,POS-C034536,O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,8,0,1,494584
pos,POS-C034537,O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,494592
pos,POS-C034538,O=C(Cn1nc(-c2ccccc2)c2sc(N3CCCCC3)nc2c1=O)NCc1ccco1,train,5,0,1,352789
pos,POS-C034539,O=C(Cn1nc(-c2ccccc2)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,307331
pos,POS-C034541,O=C(Cn1nc(-c2ccccc2F)ccc1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,305275
pos,POS-C034542,O=C(Cn1nc(-c2cccnc2)n(C2CC2)c1=O)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,532760
pos,POS-C034543,O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1ccccc1-c1cn2c(n1)CCCC2,train,7,0,1,350159
pos,POS-C034546,O=C(Cn1nc(C(=O)N2CCOCC2)cc1-c1cccs1)NCCc1ccc(F)cc1,train,5,0,1,335733
pos,POS-C034547,O=C(Cn1nc(C(=O)N2CCOCC2)cc1C1CC1)Nc1cccc(C(F)(F)F)c1,train,8,0,1,284278
pos,POS-C034549,O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)NCCc1ccccc1,train,5,0,1,216518
pos,POS-C034550,O=C(Cn1nc(C(F)(F)F)c2c1CCOC2)NCc1nccs1,train,8,0,1,39991
pos,POS-C034551,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NCC1CCCO1,train,8,0,1,71101
pos,POS-C034552,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NCc1ccco1,train,5,0,1,60924
pos,POS-C034554,O=C(Cn1nc(C(F)F)cc1C(F)F)N/N=C/c1cccc(I)c1,train,5,0,1,56495
pos,POS-C034555,O=C(Cn1nc(C2CC2)ccc1=O)NCCCc1ccccc1,train,7,0,1,530594
pos,POS-C034559,O=C(Cn1nc(N2CCCCCC2)c2ccccc2c1=O)NC1CCc2ccccc21,train,5,0,1,378860
pos,POS-C034562,O=C(Cn1nc2c(N3CCSCC3)nccn2c1=O)Nc1ccc2c(c1)OCCO2,train,5,0,1,254470
pos,POS-C034563,O=C(Cn1nc2c(c1NC(=O)CC1CCCCC1)CSC2)NCC1CCCO1,train,5,0,1,301164
pos,POS-C034564,O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1,train,5,0,1,544771
pos,POS-C034568,O=C(Cn1nc2ccccn2c1=O)N1CCCC1c1ccccc1Cl,train,8,0,1,205861
pos,POS-C034572,O=C(Cn1ncc2c(=O)[nH]cnc21)NC(CCCc1ccccc1)c1ccccc1,train,5,0,1,352626
pos,POS-C034574,O=C(Cn1ncc2ccccc21)N1CCC(c2nc(-c3ccccn3)no2)CC1,train,8,0,1,486265
pos,POS-C034575,O=C(Cn1ncc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,533085
pos,POS-C034576,O=C(Cn1ncc2ccccc2c1=O)Nc1nncs1,train,5,0,1,35389
pos,POS-C034577,O=C(Cn1ncc2cccnc21)N1CCCCCCC1,train,5,0,1,514486
pos,POS-C034578,O=C(Cn1ncc2ncccc21)N1CCC2(CC1)CC2(F)F,train,8,0,1,92454
pos,POS-C034579,O=C(Cn1ncccc1=O)N1CC2(CC(c3ccccc3)C2)C1,train,8,0,1,473885
pos,POS-C034580,O=C(Cn1ncccc1=O)N1CCC(Cc2ccccc2)CC1,train,5,0,1,530671
pos,POS-C034581,O=C(Cn1ncccc1=O)N1CCC(Oc2cnccn2)C1,train,5,0,1,509843
pos,POS-C034582,O=C(Cn1ncccc1=O)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,130595
pos,POS-C034583,O=C(Cn1ncccc1=O)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,train,8,0,1,482069
pos,POS-C034584,O=C(Cn1ncccc1=O)NCc1cccnc1-c1cccnc1,train,8,0,1,162779
pos,POS-C034585,O=C(Cn1ncn2nc(-c3ccc(F)cc3)cc2c1=O)Nc1ccc2c(c1)OCCO2,train,5,0,1,303574
pos,POS-C034586,O=C(Cn1ncn2nc(-c3cccc4ccccc34)cc2c1=O)N1CCCc2ccccc21,train,5,0,1,383503
pos,POS-C034588,O=C(Cn1ncn2nccc2c1=O)NC1CC(=O)N(C2CCCCC2)C1,train,8,0,1,189176
pos,POS-C034589,O=C(Cn1nnc(-c2ccc(Br)cc2)n1)N1CCCC1,train,5,0,1,41101
pos,POS-C034590,O=C(Cn1nnc(-c2ccccc2)n1)N/N=C/c1ccccc1C(F)(F)F,train,8,0,1,521686
pos,POS-C034592,O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ccc(-c2ccccc2)cn1,train,5,0,1,383356
pos,POS-C034594,O=C(Cn1nnc2ccccc21)N1CCCCCC1c1ccccc1,train,8,0,1,539366
pos,POS-C034596,O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1,train,5,0,1,516978
pos,POS-C034597,O=C(Cn1nnc2ccccc21)c1ccc(-c2ccccc2)cc1,train,8,0,1,274713
pos,POS-C034599,O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,train,5,0,1,276850
pos,POS-C034600,O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,train,5,0,1,204892
pos,POS-C034601,O=C(Cn1nnc2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,train,5,0,1,204882
pos,POS-C034602,O=C(Cn1nnc2ccccc2c1=O)Nc1nc2ccccc2[nH]1,train,8,0,1,117779
pos,POS-C034607,O=C(N(CCc1ccccc1)C1CCCCC1)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1,train,5,0,1,366332
pos,POS-C034608,O=C(N(c1ccccc1)c1ccccc1)n1nnc2ccccc21,train,5,0,1,239595
pos,POS-C034609,O=C(N/N=C(/c1ccccc1)c1cccnc1)c1ccc(Cl)cc1Cl,train,8,0,1,238818
pos,POS-C034610,O=C(N/N=C(\N=Cc1ccco1)c1ccccc1)c1ccccc1,train,5,0,1,240313
pos,POS-C034611,O=C(N/N=C(\c1ccccc1)c1ccccn1)c1ccccn1,train,8,0,1,200526
pos,POS-C034614,O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1O,train,5,0,1,200293
pos,POS-C034615,O=C(N/N=C/c1c[nH]c2ccccc12)c1cccc2ccccc12,train,8,0,1,274732
pos,POS-C034616,O=C(N/N=C/c1c[nH]c2ccccc12)c1csc2c1CCCC2,train,8,0,1,207829
pos,POS-C034617,O=C(N/N=C/c1cc(O)c(O)cc1O)c1cc2ccccc2cc1O,train,5,0,1,200446
pos,POS-C034618,O=C(N/N=C/c1ccc(-c2ccc(Cl)cc2)o1)c1cccnc1,train,8,0,1,156499
pos,POS-C034621,O=C(N/N=C/c1ccc(Br)s1)Nc1ccccc1,train,5,0,1,21446
pos,POS-C034622,O=C(N/N=C/c1ccc(COc2ccc(Br)cc2)o1)c1ccc2c(c1)OCO2,train,5,0,1,274260
pos,POS-C034625,O=C(N/N=C/c1ccc(O)c(O)c1)c1cc2ccccc2cc1O,train,5,0,1,200408
pos,POS-C034627,O=C(N/N=C/c1ccc(Oc2nc(Cl)ncc2F)cc1)c1cccc(Br)c1,train,5,0,1,198114
pos,POS-C034629,O=C(N/N=C/c1ccc(Sc2nc3ccccc3c(=O)n2-c2ccccc2)o1)c1ccncc1,train,8,0,1,373343
pos,POS-C034630,O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,train,10,0,1,450946
pos,POS-C034633,O=C(N/N=C/c1cccc(Cl)c1Cl)Nc1ccccc1,train,5,0,1,56019
pos,POS-C034635,O=C(N/N=C/c1cccc(O)c1)c1cc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,train,8,0,1,532304
pos,POS-C034636,O=C(N/N=C/c1cccc(OC2CSC2)c1)c1ccccc1O,train,8,0,1,466718
pos,POS-C034637,O=C(N/N=C/c1cccc2ccccc12)c1cc2ccccc2o1,train,8,0,1,537116
pos,POS-C034638,O=C(N/N=C/c1ccccn1)c1ccc(OC2CCCC2)cc1,train,16,0,1,473715
pos,POS-C034640,O=C(N/N=C/c1cccs1)c1ccc(C(=O)N/N=C/c2cccs2)nc1,train,5,0,1,158191
pos,POS-C034642,O=C(N/N=C/c1ccncc1)c1ccccc1Br,train,8,0,1,35674
pos,POS-C034643,O=C(N/N=C/c1ccoc1)c1cc(C2CC2)nc2ccccc12,train,8,0,1,527573
pos,POS-C034644,O=C(N/N=C/c1ccoc1)c1sc2cccc(Cl)c2c1Cl,train,10,0,2,80183
pos,POS-C034646,O=C(N/N=C/c1cn[nH]c1-c1ccc(F)cc1)c1ccncc1,train,8,0,1,117443
pos,POS-C034647,O=C(N/N=C/c1cn[nH]c1-c1ccccc1)c1ccc(Cl)cc1Cl,train,5,0,1,156393
pos,POS-C034648,O=C(N/N=C/c1coc2ccccc2c1=O)c1cccnc1,train,5,0,1,116648
pos,POS-C034650,O=C(N/N=C1\CCCc2ccccc21)c1c[nH]c2ccccc12,train,5,0,1,243665
pos,POS-C034651,O=C(N1CC(Cn2cncn2)C1)C1(c2cccs2)CCCC1,train,8,0,1,519780
pos,POS-C034653,O=C(N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1)C1(c2cccs2)CCCC1,train,5,0,1,251450
pos,POS-C034656,O=C(N1CC(n2nccn2)C1)C1(c2ccccc2)CCOCC1,train,5,0,1,181077
pos,POS-C034657,O=C(N1CC2CN(c3nccs3)CC2C1)C1(c2ccc(F)cc2)CC1,train,8,0,1,251980
pos,POS-C034659,O=C(N1CCC(N2CCS(=O)(=O)CC2)CC1)C1(c2cccc(F)c2)CCC1,train,8,0,1,297678
pos,POS-C034660,O=C(N1CCC(Oc2ccncc2Cl)CC1)C1(c2cccs2)CCCC1,train,8,0,1,288743
pos,POS-C034661,O=C(N1CCC(c2cccs2)S(=O)(=O)CC1)C1(c2cccs2)CCCC1,train,5,0,1,263381
pos,POS-C034662,O=C(N1CCC(c2nn[nH]n2)C1)C1(c2ccccc2)CCCC1,train,8,0,1,184309
pos,POS-C034663,O=C(N1CCC(n2nc(C3CC3)[nH]c2=O)CC1)C12CSC(C1)C2,train,5,0,1,149199
pos,POS-C034664,O=C(N1CCCC1)N1CCN(c2nc3ccccc3o2)CC1,train,8,0,1,519236
pos,POS-C034665,O=C(N1CCCCCC1)N1CCN(C(=O)N2CCOCC2)CC1,train,13,0,1,154997
pos,POS-C034666,O=C(N1CCN(Cc2cscn2)CC1)C1(O)CCCC1,train,5,0,1,511291
pos,POS-C034667,O=C(N1CCOCC1)N1CC(Cn2cc(Br)cn2)C1,train,5,0,1,30047
pos,POS-C034670,O=C(N1CCOCC1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,train,5,0,1,101871
pos,POS-C034671,O=C(N1CCc2ccccc2C1)[C@]12CNC[C@H]1CCOC2,train,8,0,1,186491
pos,POS-C034674,O=C(N1CCn2ncnc2C1)C1(c2cccc(Cl)c2)CC1,train,8,0,1,89408
pos,POS-C034676,O=C(N=C(NC(=O)OCc1ccccc1)n1cccn1)OCc1ccccc1,train,5,0,1,278405
pos,POS-C034677,O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Cl)cc1)c1ccc(Br)cc1,train,5,0,1,199554
pos,POS-C034679,O=C(N=c1scc(-c2ccc(C3CCCCC3)cc2)n1CCO)c1ccccc1,train,5,0,1,493914
pos,POS-C034680,O=C(NC(=Nc1cc(C(F)(F)F)[nH]n1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1,train,8,0,1,471762
pos,POS-C034682,O=C(NC(=S)N1CCCC1)c1ccc(-c2ccccc2)cc1,train,5,0,1,211147
pos,POS-C034683,O=C(NC(=S)N1CCCCCC1)c1ccc(Cl)cc1Cl,train,5,0,1,65169
pos,POS-C034684,O=C(NC(=S)N1CCCc2ccccc21)c1cccs1,train,5,0,1,88171
pos,POS-C034687,O=C(NC(=S)NC1=NN(c2ccccc2)CC1)c1ccccc1,train,5,0,1,165588
pos,POS-C034688,O=C(NC(=S)NC1CCCCC1)c1ccccc1Br,train,5,0,1,67851
pos,POS-C034689,O=C(NC(=S)NCCOCc1ccc(Cl)cc1)c1cncc(Br)c1,train,5,0,1,122299
pos,POS-C034690,O=C(NC(=S)NCc1cccnc1)c1ccc2c(c1)OCCO2,train,8,0,1,516438
pos,POS-C034692,O=C(NC(=S)Nc1ccc(Cl)cn1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,train,5,0,1,472606
pos,POS-C034693,O=C(NC(=S)Nc1ccc(Cl)cn1)c1ccc2c(c1)OCCO2,train,5,0,1,83290
pos,POS-C034694,O=C(NC(=S)Nc1ccc(I)cn1)c1cccs1,train,8,0,1,20153
pos,POS-C034695,O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)cc1,train,8,0,1,199596
pos,POS-C034696,O=C(NC(=S)Nc1cccc2c(NC(=S)NC(=O)c3ccco3)cccc12)c1ccco1,train,5,0,1,328434
pos,POS-C034697,O=C(NC(=S)Nc1cccc2ncccc12)c1cccs1,train,5,0,1,82878
pos,POS-C034699,O=C(NC(=S)Nc1ccccc1NC(=S)NC(=O)c1ccccc1)c1ccccc1,train,5,0,1,329499
pos,POS-C034701,O=C(NC(=S)Nc1ccccn1)c1ccccc1Br,train,5,0,1,35697
pos,POS-C034702,O=C(NC(=S)Nc1cccnc1)c1ccc2c(c1)OCO2,train,8,0,1,56765
pos,POS-C034704,O=C(NC(=S)Nc1nc2ccccc2s1)c1ccccc1,train,5,0,1,82863
pos,POS-C034705,O=C(NC(=S)Nc1ncccc1OC(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2,train,8,0,1,362053
pos,POS-C034709,O=C(NC(C(=O)O)n1nnc2ccccc21)OCc1ccccc1,train,5,0,1,516153
pos,POS-C034710,O=C(NC(CC(F)(F)F)c1ccccc1)C1CC(C2CC2)=NO1,train,5,0,1,130231
pos,POS-C034711,O=C(NC(CCO)C1CCOCC1)c1cc(F)c(F)cc1Cl,train,5,0,1,98188
pos,POS-C034712,O=C(NC(CN1CCCC1)c1ccccc1)c1cnn2ccncc12,train,8,0,1,256856
pos,POS-C034713,O=C(NC(CN1CCCC1=O)c1ccccc1)C1CCCN(C(=O)Cc2ccc(F)cc2)C1,train,8,0,1,551428
pos,POS-C034714,O=C(NC(CN1CCCC1=O)c1ccccc1)c1cccc2cn[nH]c12,train,5,0,1,283039
pos,POS-C034715,O=C(NC(CN1CCOCC1)c1ccccc1)c1cc(C(F)(F)F)c[nH]c1=O,train,8,0,1,251739
pos,POS-C034717,O=C(NC(CO)C1CC1)c1ccc2c(=O)n(-c3ccccc3)c(=O)[nH]c2c1,train,5,0,1,482130
pos,POS-C034718,O=C(NC(CO)CN1CCCCC1)c1cc(F)cc(Cl)c1,train,8,0,1,105162
pos,POS-C034722,O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)n[nH]1,train,8,0,1,473200
pos,POS-C034723,O=C(NC(CO)Cc1ccccc1)c1ccccc1,train,8,0,1,132473
pos,POS-C034724,O=C(NC(CO)c1ccccc1)C1CC(=O)N(c2n[nH]c3cc(Br)ccc23)C1,train,5,0,1,279045
pos,POS-C034727,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1,train,5,0,1,121268
pos,POS-C034728,O=C(NC(Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1)c1ccccc1,train,8,0,1,362434
pos,POS-C034729,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,train,13,0,1,239874
pos,POS-C034731,O=C(NC(Cc1ccccc1)C(=O)N1CCCC1)C(O)C(O)c1nc2ccccc2s1,train,8,0,1,547166
pos,POS-C034732,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(F)cc1,train,5,0,1,120898
pos,POS-C034734,O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1,train,8,0,1,456556
pos,POS-C034735,O=C(NC(Cc1ccccc1)c1n[nH]c(=O)[nH]1)C1CC1,train,5,0,1,510144
pos,POS-C034736,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccccn2)n[nH]1,train,8,0,1,362557
pos,POS-C034737,O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccco2)[nH]n1,train,5,0,1,348710
pos,POS-C034738,O=C(NC(Cc1ccccc1)c1nnc(N2CCCCCC2)o1)C1CC1,train,8,0,1,296832
pos,POS-C034739,O=C(NC(Cc1ccccn1)C(=O)O)C1CCCCC1,train,5,0,1,105862
pos,POS-C034742,O=C(NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1,train,15,0,1,347996
pos,POS-C034743,O=C(NC(c1cccc(F)c1)c1ccccn1)c1cc(=O)[nH]c2ccc(F)cc12,train,8,0,1,328052
pos,POS-C034748,O=C(NC(c1ccccc1)c1nc2ccccc2[nH]1)c1ccco1,train,6,0,1,240298
pos,POS-C034749,O=C(NC(c1ccccc1)c1nn[nH]n1)c1ccn(-c2ccc(Cl)cc2Cl)n1,train,5,0,1,198673
pos,POS-C034750,O=C(NC(c1cccnc1)C1CCOCC1)c1ccc2c(c1)OCO2,train,5,0,1,252977
pos,POS-C034751,O=C(NC(c1cccnc1)C1CCOCC1)c1ccsc1,train,8,0,1,134722
pos,POS-C034754,O=C(NC1(C(=O)O)CC1)c1cc2ccccc2o1,train,8,0,1,506829
pos,POS-C034755,O=C(NC1(C(=O)O)CC1)c1ccccc1Cl,train,8,0,1,10317
pos,POS-C034756,O=C(NC1(C(=O)O)CCC1)c1cc2ccccc2[nH]1,train,5,0,1,61592
pos,POS-C034757,O=C(NC1(C(=O)O)CCC1)c1ccc2ccccc2c1,train,5,0,1,125072
pos,POS-C034758,O=C(NC1(C(=O)O)CCCC1)C1CC12CCCC2,train,8,0,1,77561
pos,POS-C034759,O=C(NC1(C(=O)O)CCCC1)C1CC=CC1,train,8,0,1,30887
pos,POS-C034760,O=C(NC1(C(=O)O)CCCC1)c1cc(Cl)ccc1F,train,5,0,1,39481
pos,POS-C034761,O=C(NC1(C(=O)O)CCCC1)c1cc(F)ccc1F,train,8,0,1,39801
pos,POS-C034762,O=C(NC1(C(=O)O)CCCC1)c1cccc(F)c1Cl,train,8,0,1,39491
pos,POS-C034763,O=C(NC1(C(=O)O)CCCCC1)N1CCc2ccccc21,train,8,0,1,142455
pos,POS-C034764,O=C(NC1(C(=O)O)CCCCC1)c1ccccc1Cl,train,8,0,1,65557
pos,POS-C034765,O=C(NC1(C(=O)O)CCOC1)C1CC(=O)N(c2ccccc2Cl)C1,train,5,0,1,129625
pos,POS-C034766,O=C(NC1(C(=O)O)CCOC1)c1ccn(-c2ccccc2)n1,train,5,0,1,90850
pos,POS-C034767,O=C(NC1(C(=O)O)CCOCC1)c1ccc(C2CCC2)cc1,train,10,0,1,185603
pos,POS-C034768,O=C(NC1(C(=O)O)CCOCC1)c1cn2ccccc2n1,train,8,0,1,64241
pos,POS-C034769,O=C(NC1(C(=O)O)CCSC1)c1ccc(Cl)o1,train,5,0,1,62
pos,POS-C034770,O=C(NC1(C(=O)O)CCc2ccccc21)C1CCCCO1,train,5,0,1,140921
pos,POS-C034771,O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1F)c1cccs1,train,5,0,1,198083
pos,POS-C034772,O=C(NC1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCC2)C1=O)c1ccco1,train,8,0,1,277394
pos,POS-C034774,O=C(NC1(C(F)F)CC1)c1nc(C2CC2)n(-c2ccccc2)n1,train,8,0,1,516716
pos,POS-C034775,O=C(NC1(CCO)CCOCC1)c1cccc2[nH]c(C(F)F)nc12,train,8,0,1,518669
pos,POS-C034776,O=C(NC1(CCO)CCOCC1)c1noc2c1CCc1ccccc1-2,train,5,0,1,259269
pos,POS-C034778,O=C(NC1(CO)CCOCC1)c1cccc(N2CCCC2=O)c1,train,5,0,1,187064
pos,POS-C034779,O=C(NC1(c2ccc(F)cc2)CCOCC1)c1ccn(-c2ccccc2F)n1,train,5,0,1,306550
pos,POS-C034782,O=C(NC1(c2cccs2)CCCC1)c1cncc(Br)c1,train,5,0,1,89060
pos,POS-C034783,O=C(NC1(c2nc(-c3ccncc3)no2)CCCCC1)c1ccc(C(F)(F)F)cc1,train,5,0,1,485985
pos,POS-C034784,O=C(NC1(c2ncccn2)CCOCC1)c1ccncc1,train,8,0,1,94016
pos,POS-C034785,O=C(NC1(c2nccs2)CCCC1)c1ncccc1Cl,train,8,0,1,60501
pos,POS-C034786,O=C(NC12CCCC1N(c1cc(F)ncn1)CCC2)C1CC2CCCC21,train,8,0,1,297691
pos,POS-C034787,O=C(NC12CCCC1NCC2)c1cc(C(F)(F)F)ccn1,train,8,0,1,65699
pos,POS-C034788,O=C(NC12CCCC1NCC2)c1coc(-c2ccccn2)n1,train,8,0,1,462706
pos,POS-C034790,O=C(NC12CCCC1NCC2)c1nn2c(c1Br)CCC2,train,8,0,1,72897
pos,POS-C034791,O=C(NC1=NCCS1)c1cccc2c(Br)cccc12,train,5,0,1,453280
pos,POS-C034793,O=C(NC1CC(=O)N(C2CCCCC2)C1)c1cnc2ccsc2c1,train,8,0,1,220820
pos,POS-C034795,O=C(NC1CC(=O)N(c2ccc(Cl)cc2)C1)N(CCO)Cc1ccccc1,train,5,0,1,286135
pos,POS-C034796,O=C(NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,354649
pos,POS-C034797,O=C(NC1CC(=O)N(c2cccc(F)c2)C1)N1CCC(O)CC1,train,5,0,1,518990
pos,POS-C034801,O=C(NC1CC(c2ccccc2F)C1)N1CC(CO)C1,train,5,0,1,514164
pos,POS-C034802,O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1,train,8,0,1,378210
pos,POS-C034803,O=C(NC1CC1)C(=O)N1CCN(S(=O)(=O)CC2CCCCO2)CC1,train,5,0,1,114449
pos,POS-C034805,O=C(NC1CC1)C(c1ccccc1)n1cc(C2(O)CCCCC2)nn1,train,8,0,1,265112
pos,POS-C034806,O=C(NC1CC1)C1CCCN(C(=O)c2cccc(OCC(F)F)n2)C1,train,8,0,1,182439
pos,POS-C034807,O=C(NC1CC1)C1CCCN(C(=O)c2cccnc2OCC(F)F)C1,train,8,0,1,182431
pos,POS-C034808,O=C(NC1CC1)C1CCCN(c2nc3ncn(CC(=O)N4CCc5ccccc5C4)c(=O)c3s2)C1,train,5,0,1,379178
pos,POS-C034809,O=C(NC1CC1)C1CCCN1C(=O)Cn1c(=O)cnc2ccccc21,train,5,0,1,218975
pos,POS-C034811,O=C(NC1CC1)C1CCCN1C(=O)NCc1ccc(N2CCCC2=O)cc1,train,5,0,1,296917
pos,POS-C034813,O=C(NC1CC1)C1CCCN1C(=O)c1cccc(C(F)(F)F)c1,train,5,0,1,130218
pos,POS-C034815,O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1,train,8,0,1,550487
pos,POS-C034816,O=C(NC1CC1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1,train,8,0,1,145174
pos,POS-C034817,O=C(NC1CC1)C1CN(Cc2c(F)cccc2Cl)CCO1,train,8,0,1,513815
pos,POS-C034819,O=C(NC1CC1)C1CN(Cc2cccc3ccccc23)CCO1,train,8,0,1,258959
pos,POS-C034820,O=C(NC1CC1)C1CN(Cc2nnc(C(F)(F)F)o2)CCO1,train,8,0,1,505872
pos,POS-C034821,O=C(NC1CC1)C1CN(c2cc(C3CCC3)ncn2)CCO1,train,8,0,1,149020
pos,POS-C034822,O=C(NC1CC1)C1CN(c2cnc3cc(Cl)ccc3n2)CCO1,train,8,0,1,129868
pos,POS-C034824,O=C(NC1CC1)C1CN(c2nc3cnccc3s2)CCO1,train,6,0,1,67137
pos,POS-C034826,O=C(NC1CC1)C1CN(c2nccc(C(F)(F)F)n2)CCO1,train,8,0,1,43202
pos,POS-C034827,O=C(NC1CC1)C1CN(c2ncccc2C(F)(F)F)CCO1,train,13,0,2,65707
pos,POS-C034828,O=C(NC1CC1)C1CN(c2ncnc3c2CCCC3)CCO1,train,6,0,1,149014
pos,POS-C034829,O=C(NC1CC1)C1CN(c2ncnc3ccc(F)cc23)CCO1,train,8,0,1,130616
pos,POS-C034830,O=C(NC1CC1)C1CN(c2ncnc3sccc23)CCO1,train,8,0,1,67090
pos,POS-C034832,O=C(NC1CC1)N1CCOC(c2noc(-c3ccccc3)n2)C1,train,8,0,1,135718
pos,POS-C034833,O=C(NC1CC1)c1ccc(C(=O)N2CCCN(c3cccnn3)CC2)cc1,train,8,0,1,290455
pos,POS-C034834,O=C(NC1CC1)c1ccc(N2CCC(NCc3ccc(F)c(F)c3)C2)nc1,train,8,0,1,286288
pos,POS-C034835,O=C(NC1CC1)c1ccc(N2CCc3cccc(C(F)(F)F)c3C2)nc1,train,5,0,1,245153
pos,POS-C034837,O=C(NC1CC1)c1nc(Nc2ccc(F)cc2)c2ccccc2n1,train,7,0,1,201912
pos,POS-C034838,O=C(NC1CC1c1cccc(F)c1)N1C2CCC1C(CO)C2,train,5,0,1,182620
pos,POS-C034841,O=C(NC1CCC(C(=O)NS(=O)(=O)CC2CCC2)CC1)C1CCCC1,train,8,0,1,237735
pos,POS-C034842,O=C(NC1CCC(C(=O)O)CC1)c1cnnn1-c1ccccc1Cl,train,5,0,1,517114
pos,POS-C034843,O=C(NC1CCC(CO)CC1)C1CC(=O)N(c2cn[nH]c2)C1,train,5,0,1,111101
pos,POS-C034844,O=C(NC1CCC(CO)CC1)c1ccc(-c2cn[nH]c2)cn1,train,8,0,1,519320
pos,POS-C034845,O=C(NC1CCC(CO)CC1)c1coc(-c2ccccc2)n1,train,8,0,1,179779
pos,POS-C034846,O=C(NC1CCC(F)(F)CC1)NC1CC12CCOCC2,train,5,0,1,455456
pos,POS-C034847,O=C(NC1CCC(F)(F)CC1)NC1CCOc2c(Cl)cccc21,train,5,0,1,136611
pos,POS-C034848,O=C(NC1CCC(F)(F)CC1)c1cccnc1-n1cncn1,train,5,0,1,63362
pos,POS-C034849,O=C(NC1CCC(O)CC1)N1CC=C(c2ccc(O)cc2)CC1,train,5,0,1,230774
pos,POS-C034850,O=C(NC1CCC(O)CC1)N1CCC(n2ccnc2)CC1,train,5,0,1,113803
pos,POS-C034852,O=C(NC1CCC(O)CC1)N1CCN(c2cnccn2)CC1,train,5,0,1,112908
pos,POS-C034853,O=C(NC1CCC(O)CC1)N1CCOC(c2cc(F)c(Cl)cc2Cl)C1,train,5,0,1,182039
pos,POS-C034854,O=C(NC1CCC(O)CC1)N1CCn2c(nnc2-c2ccccc2)C1,train,10,0,1,229248
pos,POS-C034857,O=C(NC1CCC(O)CC1)c1ccc2c(c1)CCC=C2,train,8,0,1,185276
pos,POS-C034858,O=C(NC1CCC(O)CC1)c1nn(-c2ccccc2F)cc1O,train,8,0,1,517617
pos,POS-C034859,O=C(NC1CCC(Oc2cnccn2)CC1)c1cccs1,train,5,0,1,96353
pos,POS-C034860,O=C(NC1CCC1)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1,train,5,0,1,148073
pos,POS-C034861,O=C(NC1CCC12CCOCC2)c1cccc(OC(F)(F)F)c1,train,8,0,1,134138
pos,POS-C034862,O=C(NC1CCC12CCOCC2)c1cccc(Oc2ccc(F)cc2)c1,train,5,0,1,312929
pos,POS-C034864,O=C(NC1CCC2CCCCC2C1)c1coc(C2CCOCC2)n1,train,5,0,1,271218
pos,POS-C034865,O=C(NC1CCC2OCCOC2C1)c1ccc(-c2ccccc2)cc1,train,8,0,1,316554
pos,POS-C034867,O=C(NC1CCCC1)C1CCCN(c2ccccn2)C1,train,8,0,1,150312
pos,POS-C034870,O=C(NC1CCCC1)N1CCC(Oc2ncc(F)cn2)CC1,train,5,0,1,108093
pos,POS-C034873,O=C(NC1CCCC1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1,train,8,0,1,368890
pos,POS-C034876,O=C(NC1CCCC1)c1cn(Cc2ccccc2)nc1OCc1ccccc1,train,8,0,1,354753
pos,POS-C034878,O=C(NC1CCCC1)c1cnn(-c2ncccc2Cl)c1C(F)(F)F,train,8,0,1,86822
pos,POS-C034880,O=C(NC1CCCC1)c1sc2cc(Cl)ccc2c1Cl,train,5,0,1,58737
pos,POS-C034881,O=C(NC1CCCC12CC2)N1CC(Cn2cnnc2)C2(CCC2)C1,train,8,0,1,236273
pos,POS-C034884,O=C(NC1CCCCC1)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,train,8,0,1,543490
pos,POS-C034888,O=C(NC1CCCCC1)N1CC(Cn2cc(Br)cn2)C1,train,8,0,1,76402
pos,POS-C034889,O=C(NC1CCCCC1)N1CC2CN(c3nccs3)CC2C1,train,9,0,1,153031
pos,POS-C034890,O=C(NC1CCCCC1)N1CCCN(C2CCSCC2)CC1,train,8,0,1,197818
pos,POS-C034892,O=C(NC1CCCCC1)N1CCN(c2ncnc3sccc23)CC1,train,8,0,1,470567
pos,POS-C034893,O=C(NC1CCCCC1)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1,train,8,0,1,326359
pos,POS-C034896,O=C(NC1CCCCC1)c1cc(NC(=O)C2CC2)ccc1Cl,train,5,0,1,182099
pos,POS-C034900,O=C(NC1CCCCC1)c1ncn(-c2ccc(Cl)cc2)n1,train,5,0,1,95302
pos,POS-C034901,O=C(NC1CCCCC1NC(=O)C1CCCCC1)C1CCCCC1,train,5,0,1,302153
pos,POS-C034903,O=C(NC1CCCCCC1)C1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1,train,8,0,1,342932
pos,POS-C034904,O=C(NC1CCCCCC1)C1CCCN(C(=O)Cc2cccc3ccccc23)C1,train,5,0,1,550759
pos,POS-C034905,O=C(NC1CCCCCC1)C1CCCN(c2ncnc3c2oc2ccccc23)C1,train,5,0,1,357880
pos,POS-C034906,O=C(NC1CCCCCC1)c1ccc(-c2ccsc2)nc1,train,6,0,1,469149
pos,POS-C034908,O=C(NC1CCCCCC1)c1cccc(COCC(F)(F)F)c1,train,8,0,1,186202
pos,POS-C034909,O=C(NC1CCCCCC1CO)C(c1ccccc1)n1cnc2ccccc21,train,8,0,1,492835
pos,POS-C034911,O=C(NC1CCCCNC1=O)c1ccc2c(c1)CCC2,train,5,0,1,142176
pos,POS-C034912,O=C(NC1CCCCNC1=O)c1ccccc1-c1ccc(C(F)(F)F)cc1,train,8,0,1,537962
pos,POS-C034913,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1ccccn1,train,8,0,1,473693
pos,POS-C034914,O=C(NC1CCCN(C(=O)c2ccccc2)C1)c1n[nH]c2c1CCCC2,train,8,0,1,293066
pos,POS-C034915,O=C(NC1CCCN(c2cc(N3CCCC3)ncn2)C1)c1ccsc1,train,5,0,1,475890
pos,POS-C034916,O=C(NC1CCCN(c2ccccc2F)C1)C1CCOCC1,train,8,0,1,189616
pos,POS-C034917,O=C(NC1CCCN(c2ccccc2F)C1)c1cnn2cccnc12,train,8,0,1,209726
pos,POS-C034918,O=C(NC1CCCN(c2ccccc2F)C1=O)N1CCCOCC1,train,8,0,1,186270
pos,POS-C034920,O=C(NC1CCCN(c2cccnn2)C1)[C@H]1CCO[C@@H]1c1cccnc1,train,8,0,1,535230
pos,POS-C034922,O=C(NC1CCCNCC1)c1cccc(Cl)c1,train,8,0,1,46486
pos,POS-C034923,O=C(NC1CCCS(=O)(=O)C1)N1CCOCC1,train,5,0,1,447332
pos,POS-C034924,O=C(NC1CCCS(=O)(=O)C1)c1ccc(C(=O)O)nc1,train,8,0,1,26871
pos,POS-C034929,O=C(NC1CCCc2ccccc21)c1ccc(-n2nc(N3CCCC3)ccc2=O)cc1,train,5,0,1,377287
pos,POS-C034930,O=C(NC1CCCc2ccccc21)c1csc2c1CCCC2,train,8,0,1,257847
pos,POS-C034931,O=C(NC1CCCn2ncnc21)c1ccccc1OC(F)(F)F,train,8,0,1,509336
pos,POS-C034932,O=C(NC1CCN(C(=O)C2CC2)CC1)NC1CCC(F)(F)CC1,train,8,0,1,153398
pos,POS-C034933,O=C(NC1CCN(C(=O)C2NCCOc3ccccc32)CC1)c1ccc(F)cc1,train,8,0,1,545328
pos,POS-C034934,O=C(NC1CCN(C(=O)CC(F)(F)F)CC1)c1csc(C2CCCO2)n1,train,5,0,1,141727
pos,POS-C034935,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)C1CCc2nnnn2CC1,train,8,0,1,324571
pos,POS-C034936,O=C(NC1CCN(C(=O)CCc2ccccc2)CC1)c1cc(C2CC2)[nH]c(=O)c1,train,8,0,1,547476
pos,POS-C034937,O=C(NC1CCN(C(=O)c2ccccc2)CC1)c1cc2cccn2cn1,train,8,0,1,283026
pos,POS-C034940,O=C(NC1CCN(C(=O)c2ccco2)CC1)C1CCCN(CC(F)(F)F)C1,train,8,0,1,230348
pos,POS-C034942,O=C(NC1CCN(C(=O)c2ccoc2)CC1)C1CCCN(CC(F)(F)F)C1,train,8,0,1,230356
pos,POS-C034945,O=C(NC1CCN(C2CCCCC2)CC1)NC1C2CCOC2C12CCCC2,train,8,0,1,347260
pos,POS-C034946,O=C(NC1CCN(C2CCOCC2)C1)c1ccc(F)cc1Cl,train,8,0,1,141204
pos,POS-C034947,O=C(NC1CCN(C2CCOCC2)C1)c1ccc2nccnc2c1,train,8,0,1,225610
pos,POS-C034948,O=C(NC1CCN(CC(F)(F)F)C1=O)c1[nH]c2ccccc2c1Br,train,5,0,1,84861
pos,POS-C034949,O=C(NC1CCN(CC(F)(F)F)CC1)c1cnn2ccncc12,train,8,0,1,509953
pos,POS-C034951,O=C(NC1CCN(CC(F)F)CC1)c1nnn(-c2ccc(F)cc2)c1C1CC1,train,8,0,1,258248
pos,POS-C034952,O=C(NC1CCN(CC2CC2)CC1)N1CCOC(c2cccc(F)c2)C1,train,8,0,1,298629
pos,POS-C034954,O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1,train,12,0,1,418749
pos,POS-C034955,O=C(NC1CCN(CCc2ccccc2)CC1)N1CCN(c2ccccn2)CC1,train,8,0,1,359712
pos,POS-C034958,O=C(NC1CCN(Cc2ccccc2)C1=O)N1CCN(C2CC2)C(=O)C1,train,5,0,1,535722
pos,POS-C034960,O=C(NC1CCN(Cc2ccccc2)CC1)C1CCN(c2cncnc2N2CCCC2)CC1,train,5,0,1,389309
pos,POS-C034961,O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1,train,8,0,1,479653
pos,POS-C034962,O=C(NC1CCN(Cc2ccccc2)CC1)c1csc(-c2ccc(N3CCCC3)nc2)n1,train,5,0,1,379696
pos,POS-C034963,O=C(NC1CCN(Cc2ccccc2)CC1)c1nnn(-c2ccc(Br)cc2)n1,train,8,0,1,538623
pos,POS-C034964,O=C(NC1CCN(Cc2ccsc2)C1)c1ccc(Cl)s1,train,8,0,1,63061
pos,POS-C034966,O=C(NC1CCN(c2cc3c(nn2)CCCC3)CC1)c1cccc(C(F)(F)F)c1,train,6,0,1,315264
pos,POS-C034968,O=C(NC1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1)c1ccccn1,train,8,0,1,307852
pos,POS-C034969,O=C(NC1CCN(c2cccc(Cl)c2)C1=O)c1ccc2[nH]c(=O)[nH]c2n1,train,5,0,1,159000
pos,POS-C034970,O=C(NC1CCN(c2cccc(OC(F)(F)F)c2)C1=O)N1CCCCO1,train,8,0,1,134038
pos,POS-C034971,O=C(NC1CCN(c2ccccc2Cl)C1=O)c1onc2c1CCCC2,train,8,0,1,208942
pos,POS-C034972,O=C(NC1CCN(c2ccccc2F)C1=O)N1CCc2cc(F)ccc2C1,train,5,0,1,279351
pos,POS-C034973,O=C(NC1CCN(c2ccccn2)CC1)C1CCCCN1S(=O)(=O)c1cccs1,train,8,0,1,297001
pos,POS-C034974,O=C(NC1CCN(c2nc3ccccc3[nH]2)CC1)C1CCC1,train,8,0,1,187501
pos,POS-C034975,O=C(NC1CCN(c2nccs2)CC1)c1ccc2[nH]cnc2n1,train,8,0,1,94506
pos,POS-C034976,O=C(NC1CCN(c2nccs2)CC1)c1ccc2cc[nH]c2c1,train,7,0,1,172961
pos,POS-C034978,O=C(NC1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccc(N2CCCC2=O)cc1,train,4,0,1,490071
pos,POS-C034979,O=C(NC1CCN(c2nnc3ccccn23)CC1)c1cc2c(s1)CCCC2,train,8,0,1,483633
pos,POS-C034980,O=C(NC1CCNCC1)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O,train,13,0,1,32770
pos,POS-C034981,O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl,train,10,0,1,129388
pos,POS-C034982,O=C(NC1CCNCC1)c1ccc2ccccc2c1,train,5,0,1,134431
pos,POS-C034983,O=C(NC1CCNCC1)c1cccc2cccnc12,train,5,0,1,458250
pos,POS-C034984,O=C(NC1CCOC1)NC1CCC2CCCCC2C1,train,8,0,1,515249
pos,POS-C034985,O=C(NC1CCOC1)c1cc(-c2ccco2)nc2ccccc12,train,7,0,1,204073
pos,POS-C034988,O=C(NC1CCOC2(CCCCC2)C1)N1CCCC(Cn2ccnn2)C1,train,8,0,1,272753
pos,POS-C034989,O=C(NC1CCOC2(CCCCC2)C1)c1cccnc1-n1cccn1,train,8,0,1,265144
pos,POS-C034990,O=C(NC1CCOC2(CCOCC2)C1)c1cncc(O)c1,train,8,0,1,105958
pos,POS-C034993,O=C(NC1CCOCC1)N(Cc1ccsc1)CC(F)(F)F,train,5,0,1,46648
pos,POS-C034994,O=C(NC1CCOCC1)N1C2CCC1CC(n1cc(Cl)cn1)C2,train,5,0,1,150190
pos,POS-C034995,O=C(NC1CCOCC1)N1CC(n2cnc3ccccc32)C1,train,8,0,1,519503
pos,POS-C034996,O=C(NC1CCOCC1)N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1,train,8,0,1,255469
pos,POS-C034997,O=C(NC1CCOCC1)N1CCC(c2nnc3ccc(C4CC4)nn23)CC1,train,8,0,1,269552
pos,POS-C034998,O=C(NC1CCOCC1)N1CCN(c2ncc(F)cn2)C(=O)C1,train,5,0,1,71321
pos,POS-C034999,O=C(NC1CCOCC1)N1CCN(c2nccs2)C(=O)C1,train,5,0,1,452370
pos,POS-C035000,O=C(NC1CCOCC1)c1ccc(-c2cc(-c3cn[nH]c3-c3ccccn3)ccn2)cc1,train,4,0,1,375153
pos,POS-C035002,O=C(NC1CCS(=O)(=O)CC1)C1CCC2CCCCC2C1,train,5,0,1,154786
pos,POS-C035003,O=C(NC1CCc2c(Cl)cccc21)N1CCCS(=O)(=O)CC1,train,5,0,1,101993
pos,POS-C035005,O=C(NC1CCc2c(F)cccc21)NC1CCCC12CCOCC2,train,5,0,1,266555
pos,POS-C035006,O=C(NC1CCc2ccc(F)cc21)c1cn[nH]c1-c1ccccc1,train,5,0,1,241362
pos,POS-C035007,O=C(NC1CCc2ccccc21)c1nnn(Cc2ccccc2)c1-n1cccc1,train,5,0,1,350101
pos,POS-C035008,O=C(NC1CCc2ccccc2OC1)c1ccncc1F,train,8,0,1,123479
pos,POS-C035009,O=C(NC1CCc2nc[nH]c2C1)NC1C2CCC1Cc1ccccc1C2,train,8,0,1,543127
pos,POS-C035010,O=C(NC1CCc2nc[nH]c2C1)c1cc(C2CC2)nc2ccccc12,train,5,0,1,282873
pos,POS-C035011,O=C(NC1CCc2ncccc2C1)c1cc(F)c(Cl)cc1F,train,5,0,1,118423
pos,POS-C035013,O=C(NC1CCn2nccc2C1)C1(c2cccs2)CCCC1,train,8,0,1,184119
pos,POS-C035014,O=C(NC1CN(C2CCOCC2)C1)c1cccc(Br)c1,train,5,0,1,101786
pos,POS-C035015,O=C(NC1CN(Cc2cccc(F)c2)CCC1CO)C1CC1,train,8,0,1,189632
pos,POS-C035017,O=C(NC1CN(c2ccccn2)C1)C1CCCc2ccccc21,train,8,0,1,255653
pos,POS-C035019,O=C(NC1CN(c2ccccn2)C1)c1ccc(F)cc1Cl,train,8,0,1,85148
pos,POS-C035020,O=C(NC1CN(c2ccccn2)C1)c1ccc2nsnc2c1,train,8,0,1,86284
pos,POS-C035021,O=C(NC1CN(c2ccccn2)C1)c1cncc(Br)c1,train,8,0,1,58630
pos,POS-C035022,O=C(NC1CN(c2ccccn2)C1)c1cnn(-c2ccccc2)n1,train,5,0,1,467135
pos,POS-C035024,O=C(NC1CN(c2cnccn2)C1)c1cc(-c2ccccc2)on1,train,8,0,1,162787
pos,POS-C035025,O=C(NC1CN(c2cnccn2)C1)c1cc(Br)cs1,train,5,0,1,22179
pos,POS-C035026,O=C(NC1CN(c2cnccn2)C1)c1cc(F)cc(Cl)c1,train,8,0,1,508983
pos,POS-C035027,O=C(NC1CN(c2cnccn2)C1)c1ccc(Br)o1,train,5,0,1,505228
pos,POS-C035028,O=C(NC1CN(c2ncnc3ccsc23)C1)C1CC(F)(F)C1,train,8,0,1,453907
pos,POS-C035029,O=C(NC1CN(c2ncnc3ccsc23)C1)c1cccc(-n2cccn2)c1,train,8,0,1,242256
pos,POS-C035030,O=C(NC1CN(c2ncnc3ccsc23)C1)c1cnccn1,train,8,0,1,58369
pos,POS-C035033,O=C(NC1COCc2ccccc21)N1CCOCC1,train,5,0,1,71590
pos,POS-C035034,O=C(NC1COc2cc(F)cc(F)c21)c1occc1COc1ccccc1,train,5,0,1,274493
pos,POS-C035035,O=C(NC1COc2ccccc2C1)c1n[nH]c(=O)c2ccccc12,train,5,0,1,202060
pos,POS-C035038,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)OCCO2)c1cccs1,train,8,0,1,253343
pos,POS-C035039,O=C(NC1C[C@H]2C[C@@H]1N(C(=O)Nc1ccc3c(c1)OCO3)C2)c1cccs1,train,8,0,1,249707
pos,POS-C035040,O=C(NC1Cc2ccccc2C1)c1ccc2c(c1)OC(F)(F)O2,train,5,0,1,157690
pos,POS-C035041,O=C(NC1[C@H]2CN(C(=O)c3coc(=O)[nH]3)C[C@@H]12)C1CC2CCC1O2,train,5,0,1,139482
pos,POS-C035042,O=C(NC1c2ccccc2CC1O)c1ccsc1,train,5,0,1,59882
pos,POS-C035045,O=C(NCC#CCN1CCCCC1)Nc1ccc2c(c1)OCO2,train,16,0,2,183359
pos,POS-C035047,O=C(NCC#CCN1CCc2ccccc2C1)c1cccc(F)c1,train,8,0,1,279762
pos,POS-C035048,O=C(NCC(=O)N1CC(N2CC3CCCC3C2)C1)OCc1ccccc1,train,8,0,1,297978
pos,POS-C035049,O=C(NCC(=O)N1CC(n2cc(COc3ccccc3)nn2)C1)OCc1ccccc1,train,8,0,1,336705
pos,POS-C035050,O=C(NCC(=O)N1CCC(CCN2CCOCC2)CC1)c1cccc(Cl)c1,train,8,0,1,484730
pos,POS-C035051,O=C(NCC(=O)N1CCC(Cn2ccnn2)CC1)c1ccc2c(c1)OCO2,train,5,0,1,475074
pos,POS-C035052,O=C(NCC(=O)N1CCC(c2noc3cc(F)ccc23)CC1)c1cccnc1,train,5,0,1,279840
pos,POS-C035054,O=C(NCC(=O)N1CCC2(CC1)OC(=O)c1ccccc12)OCc1ccccc1,train,5,0,1,334317
pos,POS-C035055,O=C(NCC(=O)N1CCCC1)Nc1ccc2ccccc2c1,train,5,0,1,175386
pos,POS-C035056,O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1,train,5,0,1,462761
pos,POS-C035057,O=C(NCC(=O)N1CCCC1)[C@@H](O)c1ccccc1,train,5,0,1,71610
pos,POS-C035058,O=C(NCC(=O)N1CCCC1)c1cc(F)cc2n[nH]nc12,train,5,0,1,41776
pos,POS-C035059,O=C(NCC(=O)N1CCCC1c1nn[nH]n1)c1ccc(C(F)(F)F)cc1,train,5,0,1,90043
pos,POS-C035060,O=C(NCC(=O)N1CCCc2ccccc21)C1CC12CCS(=O)(=O)CC2,train,5,0,1,535653
pos,POS-C035061,O=C(NCC(=O)N1CCN(C2CCS(=O)(=O)CC2)CC1)c1ccccc1,train,8,0,1,233403
pos,POS-C035062,O=C(NCC(=O)N1CCN(c2ccccn2)CC1)c1ccc(OC(F)(F)F)cc1,train,8,0,1,248610
pos,POS-C035064,O=C(NCC(=O)N1CC[C@H](NC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1,train,8,0,1,402664
pos,POS-C035066,O=C(NCC(=O)N1CCc2ccccc2C1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1,train,5,0,1,368146
pos,POS-C035067,O=C(NCC(=O)N1CCc2ccccc2C1)c1ccc2c(=O)n3c(nc2c1)CCCCC3,train,8,0,1,377320
pos,POS-C035069,O=C(NCC(C(=O)O)c1ccccc1)c1cnn2ccccc12,train,5,0,1,466080
pos,POS-C035072,O=C(NCC(CO)c1ccc(F)cc1)c1nsc2ccccc12,train,5,0,1,522225
pos,POS-C035076,O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1coc(C2CCOCC2)n1,train,5,0,1,212914
pos,POS-C035078,O=C(NCC(O)(c1ccccc1)C1CCOCC1)NC(c1ccccc1)c1ccccc1,train,8,0,1,393187
pos,POS-C035079,O=C(NCC(O)C1CCCC1)c1cc2cccnc2[nH]1,train,8,0,1,102689
pos,POS-C035080,O=C(NCC(O)C1CCCCC1)c1ccc(-c2ccsc2)cc1,train,5,0,1,263363
pos,POS-C035081,O=C(NCC(O)C1CCCCC1)c1nc2ccccc2s1,train,5,0,1,142358
pos,POS-C035083,O=C(NCC(O)Cc1ccccc1)c1cccc(C(F)(F)F)c1,train,8,0,1,466412
pos,POS-C035084,O=C(NCC(O)c1ccc(-c2cccs2)cc1)c1cccc2c1OCCO2,train,5,0,1,307675
pos,POS-C035085,O=C(NCC(O)c1ccc(-n2cccn2)cc1)C1CCOC1,train,5,0,1,138703
pos,POS-C035086,O=C(NCC(O)c1ccc(-n2cccn2)cc1)c1noc2c1CCCC2,train,5,0,1,254196
pos,POS-C035087,O=C(NCC(O)c1ccccn1)c1ccnc(OCC2CC2)c1,train,8,0,1,175755
pos,POS-C035089,O=C(NCC(c1ccc(Br)cc1)c1c[nH]c2ccccc12)c1ccco1,train,5,0,1,303852
pos,POS-C035092,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccccc1F,train,8,0,1,348519
pos,POS-C035095,O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1,train,5,0,1,541257
pos,POS-C035096,O=C(NCC(c1ccccc1F)N1CCOCC1)N1CCC(C2CC2)C1,train,8,0,1,298645
pos,POS-C035097,O=C(NCC(c1ccco1)N1CCN(c2ccc(F)cc2)CC1)OCc1ccccc1,train,8,0,1,367032
pos,POS-C035099,O=C(NCC(c1ccco1)N1CCOCC1)c1ccsc1,train,8,0,1,99391
pos,POS-C035100,O=C(NCC(c1ccco1)N1CCc2ccccc21)c1cccc(F)c1,train,7,0,1,541465
pos,POS-C035101,O=C(NCC(c1ccco1)c1cccs1)c1cc(C2CC2)on1,train,5,0,1,466672
pos,POS-C035102,O=C(NCC(c1ccco1)n1cccn1)c1cc2ccccc2o1,train,5,0,1,202093
pos,POS-C035103,O=C(NCC(c1ccco1)n1cccn1)c1ccc2ncsc2c1,train,5,0,1,160105
pos,POS-C035104,O=C(NCC(c1cccs1)N1CCOCC1)Nc1cccc(Cl)c1,train,5,0,1,178532
pos,POS-C035105,O=C(NCC(c1cccs1)N1CCOCC1)c1cccs1,train,8,0,1,99145
pos,POS-C035106,O=C(NCC(c1cccs1)n1cccn1)c1cc(C2CC2)on1,train,5,0,1,128107
pos,POS-C035107,O=C(NCC(c1cccs1)n1cccn1)c1ccc(Cl)s1,train,5,0,1,57441
pos,POS-C035109,O=C(NCC(c1ccsc1)N1CCC1)c1cc(-c2ccccc2)on1,train,8,0,1,249454
pos,POS-C035110,O=C(NCC(c1ccsc1)N1CCCC1)c1cccs1,train,8,0,1,99883
pos,POS-C035111,O=C(NCC(c1ccsc1)N1CCc2ccccc2C1)C1CC1,train,8,0,1,259549
pos,POS-C035112,O=C(NCC(c1ccsc1)c1ccco1)c1cccs1,train,5,0,1,86360
pos,POS-C035113,O=C(NCC(c1ccsc1)c1ccco1)c1cncc(Br)c1,train,8,0,1,118319
pos,POS-C035114,O=C(NCC(c1ccsc1)n1cccn1)C1CC=CCC1,train,8,0,1,139728
pos,POS-C035116,O=C(NCC1(C(=O)O)CC1)c1ccc(-c2ccccn2)nc1,train,5,0,1,124315
pos,POS-C035117,O=C(NCC1(C(=O)O)CC1)c1cscc1C(F)(F)F,train,5,0,1,10443
pos,POS-C035118,O=C(NCC1(C(=O)O)CCC1)c1cc[nH]c(=O)c1,train,5,0,1,26781
pos,POS-C035119,O=C(NCC1(C(=O)O)CCC1)c1ccc(CO)cc1,train,5,0,1,70278
pos,POS-C035120,O=C(NCC1(C(=O)O)CCOCC1)c1cscn1,train,5,0,1,15922
pos,POS-C035123,O=C(NCC1(C2CC2)CC1)C1CCCN1C(=O)Cc1ccccc1,train,7,0,1,296418
pos,POS-C035124,O=C(NCC1(CO)CCCC1)c1ccnc2ccccc12,train,5,0,1,179691
pos,POS-C035125,O=C(NCC1(Cc2ccc(F)cc2)CC1)N1CCn2ncnc2C1,train,8,0,1,179481
pos,POS-C035126,O=C(NCC1(Cc2ccccc2)CCC1)c1nccn2ccnc12,train,8,0,1,253513
pos,POS-C035127,O=C(NCC1(Cc2ccccc2)CCCCC1)[C@H]1C[C@@H]1c1c[nH]cn1,train,8,0,1,488476
pos,POS-C035129,O=C(NCC1(N2CCCCC2)CCCCC1)c1ccon1,train,8,0,1,153481
pos,POS-C035130,O=C(NCC1(N2CCCCC2)CCOCC1)c1ccc2[nH]cnc2n1,train,8,0,1,233809
pos,POS-C035131,O=C(NCC1(N2CCOCC2)CCC1)Nc1ccccc1Cl,train,8,0,1,147719
pos,POS-C035132,O=C(NCC1(N2CCOCC2)CCC1)c1c(F)cccc1Cl,train,8,0,1,141196
pos,POS-C035133,O=C(NCC1(N2CCOCC2)CCC1)c1cc(C2CC2)on1,train,8,0,1,150786
pos,POS-C035135,O=C(NCC1(N2CCOCC2)CCC1)c1ccc(Br)o1,train,8,0,1,72881
pos,POS-C035136,O=C(NCC1(N2CCOCC2)CCC1)c1cccc2ccccc12,train,8,0,1,292460
pos,POS-C035138,O=C(NCC1(N2CCOCC2)CCCCC1)C1CCCOC1,train,8,0,1,197665
pos,POS-C035140,O=C(NCC1(N2CCOCC2)CCCCC1)N1CCn2cnnc2C1,train,8,0,1,526912
pos,POS-C035142,O=C(NCC1(N2CCOCC2)CCCCC1)c1cnsn1,train,8,0,1,78103
pos,POS-C035143,O=C(NCC1(N2CCOCC2)CCSCC1)C1CC=CCC1,train,8,0,1,196989
pos,POS-C035144,O=C(NCC1(N2CCOCC2)CCSCC1)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,189329
pos,POS-C035145,O=C(NCC1(N2CCOCC2)CCSCC1)Nc1ccccc1C(F)(F)F,train,8,0,1,230311
pos,POS-C035146,O=C(NCC1(N2CCOCC2)CCSCC1)c1ccc2ncsc2c1,train,8,0,1,227940
pos,POS-C035147,O=C(NCC1(N2CCOCC2)CCSCC1)c1ccno1,train,8,0,1,76993
pos,POS-C035148,O=C(NCC1(N2CCSCC2)CCOCC1)C1(c2cccs2)CCCC1,train,8,0,1,300879
pos,POS-C035149,O=C(NCC1(N2CCSCC2)CCOCC1)Nc1cccc(C(F)(F)F)c1,train,8,0,1,230319
pos,POS-C035150,O=C(NCC1(O)CCC1)c1cc(=O)c2ccccc2o1,train,5,0,1,91609
pos,POS-C035151,O=C(NCC1(O)CCCC1)c1ncsc1C(F)(F)F,train,5,0,1,14264
pos,POS-C035153,O=C(NCC1(O)CCCCCC1)Nc1ccc2nc(N3CCOCC3)oc2c1,train,16,0,1,299400
pos,POS-C035154,O=C(NCC1(O)CCCCCC1)c1cc2ccccc2oc1=O,train,5,0,1,222847
pos,POS-C035155,O=C(NCC1(O)CCOCC1)C1(c2ccc(Cl)cc2)CC1,train,5,0,1,141489
pos,POS-C035156,O=C(NCC1(O)CCOCC1)C1(c2cccs2)CCCC1,train,5,0,1,464311
pos,POS-C035160,O=C(NCC1(O)CSCCSC1)C1c2ccccc2Oc2ccccc21,train,5,0,1,285813
pos,POS-C035161,O=C(NCC1(O)CSCCSC1)Nc1ccc(C(F)(F)F)cc1,train,5,0,1,454501
pos,POS-C035162,O=C(NCC1(O)CSCCSC1)c1cc2ccccc2[nH]1,train,5,0,1,99163
pos,POS-C035163,O=C(NCC1(O)CSCCSC1)c1cc2ccccc2o1,train,5,0,1,97852
pos,POS-C035165,O=C(NCC1(OCCO)CCCC1)c1cc2ccccc2o1,train,5,0,1,185727
pos,POS-C035167,O=C(NCC1(OCCO)CCSCC1)C1CCOCC1,train,10,0,1,79730
pos,POS-C035168,O=C(NCC1(Sc2ccccc2)CCOCC1)c1ccco1,train,10,0,1,178009
pos,POS-C035169,O=C(NCC1(c2cc(F)cc(C(F)(F)F)c2)CC1)Nc1cc(C2CCOCC2)on1,train,8,0,1,284371
pos,POS-C035170,O=C(NCC1(c2ccc(Cl)cc2)CC1)c1ccc(NC(=O)c2ccncc2)cc1,train,18,0,1,491594
pos,POS-C035171,O=C(NCC1(c2ccc(F)cc2)CC1)C1COc2ccccc2O1,train,5,0,1,245903
pos,POS-C035172,O=C(NCC1(c2ccc(F)cc2)CC1)NC1CCN(C(=O)C2CC2)CC1,train,8,0,1,296262
pos,POS-C035173,O=C(NCC1(c2ccc(F)cc2)CC1)[C@]12CNC[C@H]1CCOC2,train,8,0,1,227041
pos,POS-C035174,O=C(NCC1(c2ccc(F)cc2)CC1)c1ccc2c(c1)OCO2,train,8,0,1,203819
pos,POS-C035175,O=C(NCC1(c2ccc(F)cc2)CCOCC1)c1ccsc1,train,5,0,1,467910
pos,POS-C035176,O=C(NCC1(c2cccc(Cl)c2)CCOCC1)c1csc(-c2cnccn2)n1,train,5,0,1,537920
pos,POS-C035177,O=C(NCC1(c2ccccc2)CCCC1)C(=O)Nc1cnc2c(F)cccc2c1,train,5,0,1,350708
pos,POS-C035178,O=C(NCC1(c2ccccc2)CCCC1)c1cc2ccccc2o1,train,8,0,1,542034
pos,POS-C035180,O=C(NCC1(c2ccccc2)CCOCC1)c1cc(F)cc2nccnc12,train,8,0,1,308138
pos,POS-C035181,O=C(NCC1(c2cccs2)CC1)c1c(F)cccc1Cl,train,5,0,1,456102
pos,POS-C035182,O=C(NCC1(c2cccs2)CC1)c1cccc2ccccc12,train,5,0,1,244582
pos,POS-C035183,O=C(NCC1(c2cccs2)CC1)c1ccccc1C(F)(F)F,train,8,0,1,515903
pos,POS-C035185,O=C(NCC1(c2ccsc2)CC1)Nc1ccc(Cl)c(Cl)c1,train,5,0,1,456405
pos,POS-C035186,O=C(NCC1(c2ccsc2)CC1)c1cc2ccccc2s1,train,5,0,1,163070
pos,POS-C035187,O=C(NCC1(c2ccsc2)CC1)c1ccc(Br)o1,train,5,0,1,506939
pos,POS-C035188,O=C(NCC1(c2ccsc2)CC1)c1ccc(C(F)(F)F)nc1,train,5,0,1,85735
pos,POS-C035190,O=C(NCC1(c2ccsc2)CC1)c1cccc2c1OCCO2,train,8,0,1,169520
pos,POS-C035191,O=C(NCC1(c2ccsc2)CC1)c1cncc(Br)c1,train,5,0,1,453577
pos,POS-C035192,O=C(NCC1(c2ccsc2)CC1)c1nc2ccccc2s1,train,5,0,1,121410
pos,POS-C035193,O=C(NCC1(c2ccsc2)CC1)c1noc2c1CCCC2,train,8,0,1,134798
pos,POS-C035194,O=C(NCC1(c2ccsc2)CCCC1)c1cc2ccccc2[nH]1,train,8,0,1,253406
pos,POS-C035195,O=C(NCC1(c2ccsc2)CCCC1)c1ccc2c(c1)OCO2,train,8,0,1,215561
pos,POS-C035196,O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1,train,8,0,1,373905
pos,POS-C035197,O=C(NCC12CC3CC(CC(C3)C1)C2)N1CCC2(CC1)CCS(=O)(=O)CC2,train,8,0,1,327127
pos,POS-C035202,O=C(NCC1CC(=O)N(Cc2ccc(F)cc2)C1)Nc1ccc(C(F)(F)F)cc1,train,8,0,1,279706
pos,POS-C035203,O=C(NCC1CC(=O)N(Cc2ccccc2)C1)c1cccnc1,train,5,0,1,473835
pos,POS-C035204,O=C(NCC1CC(=O)N(c2ccc(Cl)cc2)C1)c1cccs1,train,8,0,1,461721
pos,POS-C035206,O=C(NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1)Nc1cccc(C(F)(F)F)c1,train,8,0,1,277460
pos,POS-C035207,O=C(NCC1CC(=O)N(c2ccccc2)C1)Nc1ccccc1C(F)(F)F,train,8,0,1,245193
pos,POS-C035208,O=C(NCC1CC(=O)N(c2ccccc2)C1)c1ccccc1F,train,8,0,1,472426
pos,POS-C035209,O=C(NCC1CC(O)C1)Nc1cccc(Oc2ccccc2)n1,train,5,0,1,175450
pos,POS-C035210,O=C(NCC1CC1)C1CCCN(C(=O)Cn2nc(-c3ccccc3)oc2=O)C1,train,8,0,1,293369
pos,POS-C035211,O=C(NCC1CC1)C1CCCN(CC(=O)N2CCCC(C(F)(F)F)C2)C1,train,8,0,1,531988
pos,POS-C035213,O=C(NCC1CC1)c1cc(-c2c[nH]c3ccccc23)n[nH]1,train,5,0,1,127846
pos,POS-C035214,O=C(NCC1CC1)c1cc(-c2ccn[nH]2)ccc1F,train,8,0,1,509576
pos,POS-C035215,O=C(NCC1CC1)c1cc(N2CC[C@H](O)C2)nc(N2CCC[C@@H](c3ccccc3)C2)n1,train,6,0,1,371107
pos,POS-C035216,O=C(NCC1CCCC(C(F)(F)F)C1)NC[C@H]1CCCO1,train,8,0,1,455513
pos,POS-C035217,O=C(NCC1CCCC1)NS(=O)(=O)C1CCCC1,train,5,0,1,33340
pos,POS-C035218,O=C(NCC1CCCC12NC(=O)NC2=O)Nc1ccn(-c2cccc(C(F)(F)F)c2)n1,train,8,0,1,248673
pos,POS-C035220,O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1,train,5,0,1,540202
pos,POS-C035221,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,train,30,0,1,179136
pos,POS-C035224,O=C(NCC1CCCN(Cc2ncon2)C1)c1cccc(-n2cncn2)c1,train,5,0,1,530729
pos,POS-C035225,O=C(NCC1CCCN(c2ccc(F)cn2)C1)C1CCCN1,train,8,0,1,150256
pos,POS-C035226,O=C(NCC1CCCN(c2nccs2)C1)c1ccc(-c2cccs2)cc1,train,5,0,1,285135
pos,POS-C035227,O=C(NCC1CCCNC1)c1n[nH]c2ccccc12,train,8,0,1,72007
pos,POS-C035228,O=C(NCC1CCCO1)C1CCCCN1S(=O)(=O)c1ccccc1,train,8,0,1,193006
pos,POS-C035229,O=C(NCC1CCCO1)C1CCN(Cc2cc3ccccc3n2Cc2ccc(F)cc2)CC1,train,6,0,1,394513
pos,POS-C035230,O=C(NCC1CCCO1)N1CC2CCCC2(COc2ncc(F)cn2)C1,train,5,0,1,232847
pos,POS-C035231,O=C(NCC1CCCO1)N1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1,train,8,0,1,342387
pos,POS-C035232,O=C(NCC1CCCO1)N1CCC(c2ccc3cccnc3n2)CC1,train,8,0,1,265318
pos,POS-C035233,O=C(NCC1CCCO1)NC1CC(=O)N(c2ccccc2)C1,train,5,0,1,145542
pos,POS-C035234,O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1,train,8,0,1,521127
pos,POS-C035235,O=C(NCC1CCCO1)Nc1cc2c3c(c1)CCN3C(=O)CC2,train,8,0,1,183429
pos,POS-C035236,O=C(NCC1CCCO1)c1c[nH]c2ccccc2c1=O,train,5,0,1,513376
pos,POS-C035237,O=C(NCC1CCCO1)c1cc(N2CCOCC2)ncn1,train,8,0,1,75896
pos,POS-C035238,O=C(NCC1CCCO1)c1cc2cc(Br)ccc2o1,train,5,0,1,60181
pos,POS-C035240,O=C(NCC1CCCO1)c1cccc(N2C(=O)C3C4c5ccccc5C(c5ccccc54)C3C2=O)c1,train,8,0,1,405282
pos,POS-C035242,O=C(NCC1CCCO1)c1cccc(NC(=S)NC(=O)C2CCCCC2)c1,train,8,0,1,297994
pos,POS-C035243,O=C(NCC1CCCO1)c1cccc(OCc2ccccc2)c1,train,8,0,1,534616
pos,POS-C035245,O=C(NCC1CCCO1)c1cn(-c2cc(N3CCSCC3)ncn2)cn1,train,8,0,1,189158
pos,POS-C035246,O=C(NCC1CCCO1)c1cn(-c2cccc(Cl)c2)nn1,train,1,0,1,63142
pos,POS-C035247,O=C(NCC1CCCO1)c1csc(Nc2ccccc2)n1,train,8,0,1,96366
pos,POS-C035248,O=C(NCC1CCCO1)c1nn2c(C(F)(F)F)cc(-c3cccs3)nc2c1Cl,train,5,0,1,158656
pos,POS-C035249,O=C(NCC1CCCO1)c1nnc(-c2c(F)cccc2F)s1,train,8,0,1,59168
pos,POS-C035250,O=C(NCC1CCCOC1)c1cnc2ccccc2c1C(F)(F)F,train,8,0,1,166518
pos,POS-C035251,O=C(NCC1CCCS(=O)(=O)C1)c1ccnn1-c1ccccc1,train,5,0,1,138814
pos,POS-C035253,O=C(NCC1CCN(C2CC2)CC1)c1cnn(-c2ccccc2)c1C(F)(F)F,train,7,0,1,483591
pos,POS-C035254,O=C(NCC1CCN(C2CCCC2)CC1)Nc1ccccc1Cl,train,8,0,1,234496
pos,POS-C035255,O=C(NCC1CCN(C2CCCC2)CC1)c1c(F)cccc1F,train,8,0,1,230244
pos,POS-C035256,O=C(NCC1CCN(C2CCOC2)CC1)c1ccccc1Cl,train,8,0,1,526112
pos,POS-C035257,O=C(NCC1CCN(C2CCOCC2)CC1)c1cccs1,train,8,0,1,521111
pos,POS-C035259,O=C(NCC1CCN(CC(F)(F)F)C1)N1CCS(=O)(=O)CC1,train,8,0,1,450736
pos,POS-C035261,O=C(NCC1CCN(CC(F)(F)F)C1)Nc1cncc(Cl)c1,train,8,0,1,507632
pos,POS-C035262,O=C(NCC1CCN(CC(F)(F)F)C1)c1cc(-c2ccccc2Cl)n[nH]1,train,8,0,1,170031
pos,POS-C035263,O=C(NCC1CCN(CC(F)(F)F)C1)c1cncn1-c1ccccc1,train,8,0,1,174483
pos,POS-C035265,O=C(NCC1CCN(CC(F)(F)F)CC1)c1cccc2ccccc12,train,8,0,1,255091
pos,POS-C035266,O=C(NCC1CCN(CC(F)(F)F)CC1)c1csc(-c2ccccc2)n1,train,8,0,1,530082
pos,POS-C035267,O=C(NCC1CCN(CCc2ccccc2)C1)c1ccc(-n2cnnn2)cc1,train,5,0,1,487842
pos,POS-C035268,O=C(NCC1CCN(Cc2ccco2)CC1)c1cccs1,train,8,0,1,142408
pos,POS-C035270,O=C(NCC1CCN(S(=O)(=O)C2CC2)CC1)c1ccsc1,train,8,0,1,75428
pos,POS-C035272,O=C(NCC1CCN(c2ccncc2)CC1)c1ccccc1Cl,train,8,0,1,529953
pos,POS-C035273,O=C(NCC1CCN1C1CCOCC1)c1cc(F)c2ncccc2c1,train,8,0,1,258352
pos,POS-C035277,O=C(NCC1CCOC2(CCC2)C1)c1cc2ccccn2c1,train,5,0,1,224290
pos,POS-C035279,O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F,train,3,0,1,472314
pos,POS-C035280,O=C(NCC1CCOc2ccccc21)NC1CCC(F)(F)CC1,train,8,0,1,186052
pos,POS-C035281,O=C(NCC1CN(c2ccc(Cl)c(Cl)c2)C(=O)O1)c1cccs1,train,2,0,1,455961
pos,POS-C035282,O=C(NCC1CN(c2ccc(F)cc2)C(=O)O1)c1cccc2ccccc12,train,8,0,1,304191
pos,POS-C035284,O=C(NCC1COCCO1)N1CCC(O)(C(F)(F)F)CC1,train,8,0,1,31955
pos,POS-C035285,O=C(NCC1COCCO1)N1CCN(CC(F)(F)F)CC1,train,5,0,1,32509
pos,POS-C035286,O=C(NCC1COCCO1)c1cc(=O)[nH]c(C2CC2)n1,train,5,0,1,452118
pos,POS-C035287,O=C(NCC1COCCO1)c1cccc(Nc2nccs2)c1,train,8,0,1,96667
pos,POS-C035288,O=C(NCC1COCCO1)c1cnn(-c2ccccc2)c1C1CC1,train,8,0,1,221064
pos,POS-C035290,O=C(NCC1COCCO1)c1ncccc1Br,train,8,0,1,504314
pos,POS-C035291,O=C(NCC1COc2ccccc2O1)C1COc2ccccc2O1,train,5,0,1,208502
pos,POS-C035292,O=C(NCC1COc2ccccc2O1)NC1CCC(O)CC1,train,8,0,1,148595
pos,POS-C035293,O=C(NCC1Cc2ccccc2CN1)N1CCC2(CC1)CC2(F)F,train,8,0,1,226871
pos,POS-C035295,O=C(NCCC(=O)N1CCCCC1)C1CC(OCc2ccccc2)C1,train,8,0,1,298789
pos,POS-C035296,O=C(NCCC(=O)N1CCCCC1)NCC1CCCc2ccccc21,train,8,0,1,300072
pos,POS-C035297,O=C(NCCC(=O)N1CCOCC1)C1CCCC1,train,8,0,1,52750
pos,POS-C035298,O=C(NCCC(=O)N1CCOCC1)c1c(F)ccc(O)c1F,train,5,0,1,509903
pos,POS-C035299,O=C(NCCC(=O)N1CCOCC1)c1ccc(Br)o1,train,5,0,1,27257
pos,POS-C035300,O=C(NCCC(=O)N1CCOCC1)c1ncccc1O,train,5,0,1,452123
pos,POS-C035301,O=C(NCCC(CCO)c1cccs1)C1(c2ccc(F)cc2)CC1,train,5,0,1,258635
pos,POS-C035302,O=C(NCCC(CCO)c1cccs1)C1(c2ccccc2)CCOCC1,train,8,0,1,488524
pos,POS-C035303,O=C(NCCC(CCO)c1cccs1)NCc1ccccc1,train,8,0,1,186567
pos,POS-C035304,O=C(NCCC(CCO)c1cccs1)c1cc2ccccc2o1,train,8,0,1,215548
pos,POS-C035305,O=C(NCCC(CCO)c1cccs1)c1ccc(Cl)s1,train,5,0,1,65507
pos,POS-C035306,O=C(NCCC(CCO)c1cccs1)c1cncc(Br)c1,train,5,0,1,94871
pos,POS-C035307,O=C(NCCC(CCO)c1ccsc1)c1cccc(C(F)(F)F)c1,train,5,0,1,170866
pos,POS-C035308,O=C(NCCC(O)C1CC1)Nc1cccc(C(F)(F)F)c1,train,5,0,1,68239
pos,POS-C035309,O=C(NCCC(O)c1cccc(Cl)c1)NCc1cccs1,train,5,0,1,95120
pos,POS-C035311,O=C(NCCC(O)c1ccco1)c1cc(=O)c2ccccc2o1,train,5,0,1,466351
pos,POS-C035312,O=C(NCCC(c1ccccc1)c1ccccc1)c1n[nH]c(=O)[nH]c1=O,train,8,0,1,247216
pos,POS-C035315,O=C(NCCC1=CCCCC1)C(c1ccccc1)c1ccccc1,train,8,0,1,340276
pos,POS-C035318,O=C(NCCC1=CCCCC1)c1ccccc1Br,train,8,0,1,513802
pos,POS-C035319,O=C(NCCC1=CCCCC1)c1cncc(Br)c1,train,8,0,1,67838
pos,POS-C035321,O=C(NCCCCCNC(=O)c1ccccn1)c1ccccn1,train,16,0,1,181020
pos,POS-C035322,O=C(NCCCCN1CCCC1)c1ccc2nsnc2c1,train,16,0,2,106985
pos,POS-C035323,O=C(NCCCCN1CCCC1)c1nc2ccccc2s1,train,8,0,1,146182
pos,POS-C035324,O=C(NCCCCN1CCOCC1)c1cc(=O)c2ccccc2[nH]1,train,8,0,1,228457
pos,POS-C035326,O=C(NCCCCNC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1,train,5,0,1,208631
pos,POS-C035328,O=C(NCCCCc1ccccc1)c1c(Cl)cccc1Cl,train,8,0,1,166043
pos,POS-C035330,O=C(NCCCCc1ccccc1)c1cccc(Br)c1,train,8,0,1,169907
pos,POS-C035331,O=C(NCCCN1CC2CC1CS2)c1cc2ccccc2s1,train,5,0,1,180635
pos,POS-C035333,O=C(NCCCN1CCC2(CC1)OCc1ccccc12)[C@H]1CCCN1Cc1ccccc1,train,8,0,1,552657
pos,POS-C035335,O=C(NCCCN1CCCc2ccccc21)c1nnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)o1,train,8,0,1,379680
pos,POS-C035338,O=C(NCCCN1CCOCC1)c1cc(Cl)ccc1Cl,train,8,0,1,70751
pos,POS-C035339,O=C(NCCCN1CCOCC1)c1cc2cc(F)ccc2[nH]1,train,8,0,1,141893
pos,POS-C035340,O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,train,16,0,1,510688
pos,POS-C035341,O=C(NCCCN1CCOCC1)c1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1,train,8,0,1,367044
pos,POS-C035343,O=C(NCCCN1CCOCC1)c1ccnc(OC2CCCC2)c1,train,8,0,1,236090
pos,POS-C035344,O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,train,5,0,1,547869
pos,POS-C035345,O=C(NCCCNC(=O)c1cc(Cl)ccc1Cl)c1ccco1,train,5,0,1,86783
pos,POS-C035347,O=C(NCCCNC(=O)c1ccccc1F)c1cnccn1,train,8,0,1,90140
pos,POS-C035349,O=C(NCCCNC(=O)c1cccnc1Cl)c1cnccn1,train,5,0,1,60540
pos,POS-C035350,O=C(NCCCNC(=O)c1cccs1)c1cc2ccccc2[nH]1,train,13,0,1,167257
pos,POS-C035351,O=C(NCCCNC(=O)c1cccs1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1,train,5,0,1,240863
pos,POS-C035352,O=C(NCCCNC(=O)c1cccs1)c1cccc(Cl)c1,train,5,0,1,89308
pos,POS-C035354,O=C(NCCCNC1CCCCC1)c1nc2ccccc2s1,train,8,0,1,190736
pos,POS-C035355,O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1,train,8,0,1,389329
pos,POS-C035356,O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1,train,5,0,1,355714
pos,POS-C035358,O=C(NCCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1,train,8,0,1,288707
pos,POS-C035360,O=C(NCCCc1cccc(F)c1)c1ccnc(C(=O)O)c1,train,8,0,1,123508
pos,POS-C035362,O=C(NCCCc1ccccc1)NC1CCN(c2ccccn2)C1,train,8,0,1,264831
pos,POS-C035363,O=C(NCCCc1ccccc1)NCC(OCCO)c1cccs1,train,5,0,1,231076
pos,POS-C035366,O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1,train,5,0,1,534679
pos,POS-C035368,O=C(NCCCc1ccccc1)c1ccc(Br)cc1,train,5,0,1,125355
pos,POS-C035369,O=C(NCCCc1ccccc1)c1cccc(-c2cc(O)c3ncccc3c2)c1,train,7,0,1,374418
pos,POS-C035370,O=C(NCCCc1ccccc1)c1ccccc1Br,train,8,0,1,125360
pos,POS-C035371,O=C(NCCCc1ccccc1)c1csc(-c2cnccn2)n1,train,8,0,1,165490
pos,POS-C035374,O=C(NCCCc1cnc2ncnn2c1)c1cccc(Cl)c1,train,5,0,1,87082
pos,POS-C035375,O=C(NCCCc1n[nH]c(=O)[nH]1)C1CCCCC1,train,5,0,1,32594
pos,POS-C035376,O=C(NCCCn1ccnc1)C(c1ccccc1)c1ccccc1,train,8,0,1,539032
pos,POS-C035381,O=C(NCCCn1ccnc1)c1cn(Cc2ccccc2)nc1OCc1ccccc1,train,8,0,1,549025
pos,POS-C035382,O=C(NCCCn1ccnc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12,train,5,0,1,275053
pos,POS-C035383,O=C(NCCCn1ccnc1)c1nn(-c2ccc(F)cc2)cc1OCc1ccccc1,train,8,0,1,350846
pos,POS-C035384,O=C(NCCCn1cnc2ccccc2c1=O)c1ccncc1,train,8,0,1,467073
pos,POS-C035385,O=C(NCCCn1nc(-c2ccco2)ccc1=O)Nc1ccc(OC(F)(F)F)cc1,train,8,0,1,243234
pos,POS-C035386,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)Nc1ccccc1C(F)(F)F,train,15,0,1,277481
pos,POS-C035389,O=C(NCCCn1ncccc1=O)c1ccc(C(F)(F)F)cc1,train,8,0,1,87496
pos,POS-C035390,O=C(NCCCn1ncccc1=O)c1ccc2c(c1)OCO2,train,5,0,1,90930
pos,POS-C035392,O=C(NCCN1CC=CC1)Nc1ccn(-c2ccc(Cl)cc2Cl)n1,train,8,0,1,129370
pos,POS-C035393,O=C(NCCN1CCC(O)CC1)C1CCCC2CCCCC21,train,8,0,1,477421
pos,POS-C035395,O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1,train,5,0,1,312231
pos,POS-C035396,O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1,train,8,0,1,547060
pos,POS-C035397,O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12,train,5,0,1,394309
pos,POS-C035398,O=C(NCCN1CCCC1)c1cc(Br)c2nccnc2c1,train,8,0,1,458100
pos,POS-C035399,O=C(NCCN1CCCC1)c1cccc(Cn2ccnc2)c1,train,5,0,1,187530
pos,POS-C035400,O=C(NCCN1CCCCC1)C1CCN(c2nccnc2Sc2ccccc2)CC1,train,8,0,1,359841
pos,POS-C035401,O=C(NCCN1CCCCC1)NC1CCN(C(=O)c2ccccc2F)CC1,train,8,0,1,299941
pos,POS-C035402,O=C(NCCN1CCCCC1)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1,train,8,0,1,493154
pos,POS-C035403,O=C(NCCN1CCCCC1)c1ccc2c(c1)N(C(=O)c1ccc(F)cc1)CC2,train,8,0,1,355580
pos,POS-C035404,O=C(NCCN1CCCCC1)c1cn2cc(Cl)ccc2n1,train,16,0,1,102051
pos,POS-C035405,O=C(NCCN1CCN(C(=O)C(F)(F)F)CC1)c1nc(=O)c2ccccc2[nH]1,train,8,0,1,170848
pos,POS-C035406,O=C(NCCN1CCN(C(=O)COc2ccc(Br)cc2)CC1)c1ccccn1,train,8,0,1,288656
pos,POS-C035407,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)C1CC1,train,8,0,1,520498
pos,POS-C035409,O=C(NCCN1CCN(c2cccc3c2OC[C@H](CO)O3)CC1)c1ccc(F)cc1,train,8,0,1,545719
pos,POS-C035410,O=C(NCCN1CCN(c2ccccc2)CC1)C1CCCC1,train,7,0,1,531976
pos,POS-C035412,O=C(NCCN1CCNC1=O)N[C@@H]1CCCc2cccnc21,train,8,0,1,109042
pos,POS-C035414,O=C(NCCN1CCNCC1)c1ccccc1Cl,train,5,0,1,48306
pos,POS-C035415,O=C(NCCN1CCOCC1)N(c1ccccc1)c1ccccc1,train,8,0,1,480542
pos,POS-C035416,O=C(NCCN1CCOCC1)N1CCCOC(c2ccccc2)C1,train,8,0,1,236046
pos,POS-C035417,O=C(NCCN1CCOCC1)Nc1ccc(C(=O)/C=C/c2cccc(N3CCOCC3)n2)cc1,train,5,0,1,380932
pos,POS-C035421,O=C(NCCN1CCOCC1)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1,train,3,0,1,408708
pos,POS-C035422,O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,train,16,0,1,508027
pos,POS-C035425,O=C(NCCN1CCS(=O)(=O)CC1)C1CCCCN1C(=O)c1ccco1,train,8,0,1,526560
pos,POS-C035427,O=C(NCCN1CCc2ccccc2C1)c1cc(C2CC2)ncn1,train,8,0,1,259716
pos,POS-C035428,O=C(NCCN1CCc2ccccc2C1)c1ccnc(N2CCNC(c3ccccc3)C2)c1,train,5,0,1,394328
pos,POS-C035429,O=C(NCCN1Cc2cc(Cl)ccc2OCC1=O)c1ccoc1,train,5,0,1,122573
pos,POS-C035430,O=C(NCCN1c2ccccc2N(C2CC2)S1(=O)=O)c1ccc(N2CCOCC2)cc1,train,5,0,1,545999
pos,POS-C035434,O=C(NCCNC(=O)c1ccc(Br)o1)c1cccnc1,train,13,0,2,37672
pos,POS-C035437,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1cnccn1,train,5,0,1,453405
pos,POS-C035438,O=C(NCCNC(=O)c1cccc2ccccc12)c1nc2ccccc2s1,train,8,0,1,485768
pos,POS-C035439,O=C(NCCNC(=O)c1ccccc1)NC1c2ccccc2CC1O,train,5,0,1,256371
pos,POS-C035440,O=C(NCCNC(=O)c1ccccc1Br)c1ccncc1,train,8,0,1,86609
pos,POS-C035441,O=C(NCCNC(=O)c1cccnc1Cl)c1ccc2ccccc2n1,train,5,0,1,201550
pos,POS-C035442,O=C(NCCNC(=O)c1cccs1)c1ccc(Br)o1,train,5,0,1,449039
pos,POS-C035445,O=C(NCCNc1cc(-n2cccc2)ncn1)C1CCCO1,train,13,0,1,103835
pos,POS-C035446,O=C(NCCNc1cc(-n2cccc2)ncn1)c1ccccc1Cl,train,8,0,1,163554
pos,POS-C035448,O=C(NCCNc1ccc(-n2cccn2)nn1)c1cccs1,train,8,0,1,62208
pos,POS-C035449,O=C(NCCNc1ncccn1)C(c1ccccc1)n1cccc1,train,8,0,1,214760
pos,POS-C035450,O=C(NCCO)c1cc(C(=O)NCCO)cc(C(=O)NCCO)c1,train,5,0,1,108915
pos,POS-C035451,O=C(NCCO)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,train,5,0,1,276421
pos,POS-C035452,O=C(NCCOC(=O)c1ccc(F)cc1)c1ccc(F)cc1,train,5,0,1,118934
pos,POS-C035453,O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1,train,5,0,1,527539
pos,POS-C035454,O=C(NCCOCCn1cccn1)c1cc(=O)c2ccccc2o1,train,13,0,1,168112
pos,POS-C035455,O=C(NCCO[N+](=O)[O-])c1cccnc1,train,5,0,1,438793
pos,POS-C035456,O=C(NCCOc1cc(N2CCOCC2)ncn1)c1ccco1,train,8,0,1,101050
pos,POS-C035457,O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)C1(c2cccs2)CCCC1,train,5,0,1,489780
pos,POS-C035459,O=C(NCCOc1ccc(Cl)cc1)c1ccc2ccccc2n1,train,8,0,1,527473
pos,POS-C035461,O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1(c2cccs2)CCCC1,train,8,0,1,492124
pos,POS-C035463,O=C(NCCOc1ccccc1)c1ccc(-c2ccc(Cl)cc2)o1,train,8,0,1,241072
pos,POS-C035464,O=C(NCCOc1ccccc1)c1ccc(-n2cccn2)nn1,train,5,0,1,461902
pos,POS-C035465,O=C(NCCOc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(F)(F)F,train,8,0,1,348446
pos,POS-C035466,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2)CC1)c1ccccc1C(F)(F)F,train,8,0,1,286378
pos,POS-C035467,O=C(NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1)c1cc2ccccc2o1,train,8,0,1,542105
pos,POS-C035468,O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1,train,5,0,1,83164
pos,POS-C035470,O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl,train,8,0,1,522186
pos,POS-C035471,O=C(NCCSc1ccccc1)c1ccc2ccccc2n1,train,8,0,1,527931
pos,POS-C035473,O=C(NCCc1c(C(F)(F)F)[nH]c2ccccc12)[C@H]1CSCN1,train,8,0,1,92659
pos,POS-C035475,O=C(NCCc1c[nH]c2ccc(Cl)cc12)C(F)(F)c1cccnc1,train,8,0,1,158633
pos,POS-C035476,O=C(NCCc1c[nH]c2ccc(Cl)cc12)C1CCc2[nH]ncc2C1,train,8,0,1,212614
pos,POS-C035477,O=C(NCCc1c[nH]c2ccc(Cl)cc12)c1cccc(NC(=O)c2nnc(C3CC3)s2)c1,train,8,0,1,348913
pos,POS-C035478,O=C(NCCc1c[nH]c2ccc(F)cc12)C1(c2ccccc2)CCOCC1,train,8,0,1,335674
pos,POS-C035479,O=C(NCCc1c[nH]c2ccc(F)cc12)c1ccccc1-n1cnnn1,train,5,0,1,201956
pos,POS-C035480,O=C(NCCc1c[nH]c2ccccc12)C(Cn1cnnn1)c1ccccc1,train,5,0,1,283592
pos,POS-C035484,O=C(NCCc1c[nH]c2ccccc12)C1CCCN1c1nnc(N2CCCC2=O)s1,train,8,0,1,318898
pos,POS-C035485,O=C(NCCc1c[nH]c2ccccc12)C1CCN(c2ncnc3c2oc2ccccc23)CC1,train,8,0,1,384723
pos,POS-C035487,O=C(NCCc1c[nH]c2ccccc12)N1CCC[C@H]1CN1CCOCC1,train,8,0,1,299240
pos,POS-C035488,O=C(NCCc1c[nH]c2ccccc12)NC1CC(=O)N(c2ccc(F)cc2)C1,train,8,0,1,310690
pos,POS-C035491,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2cccnc2)nc2ccccc12,train,16,0,2,373727
pos,POS-C035492,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1,train,5,0,1,334626
pos,POS-C035494,O=C(NCCc1c[nH]c2ccccc12)c1cc(C2CC2)ncn1,train,8,0,1,211464
pos,POS-C035495,O=C(NCCc1c[nH]c2ccccc12)c1cc2occc2n1Cc1ccccc1,train,8,0,1,363021
pos,POS-C035497,O=C(NCCc1c[nH]c2ccccc12)c1ccc(NCC2CC2)nc1,train,8,0,1,539395
pos,POS-C035498,O=C(NCCc1c[nH]c2ccccc12)c1ccc2nccn2n1,train,8,0,1,162735
pos,POS-C035500,O=C(NCCc1c[nH]c2ccccc12)c1cccnc1,train,5,0,1,123909
pos,POS-C035501,O=C(NCCc1c[nH]c2ccccc12)c1nc2ccccc2s1,train,5,0,1,202218
pos,POS-C035502,O=C(NCCc1c[nH]c2ccccc12)c1ncnc2c1CCCC2,train,8,0,1,253680
pos,POS-C035503,O=C(NCCc1ccc(-c2cccs2)s1)C1CC=CCC1,train,8,0,1,524329
pos,POS-C035505,O=C(NCCc1ccc(-c2cccs2)s1)c1cccs1,train,8,0,1,86521
pos,POS-C035506,O=C(NCCc1ccc(-c2ccoc2)s1)c1ccsc1,train,5,0,1,86365
pos,POS-C035507,O=C(NCCc1ccc(-c2ccsc2)s1)C1CCOCC1,train,5,0,1,463093
pos,POS-C035508,O=C(NCCc1ccc(Cl)cc1)C1(c2ccc(F)cc2)CC1,train,8,0,1,528360
pos,POS-C035509,O=C(NCCc1ccc(Cl)cc1)c1cccn1-c1cccnc1,train,8,0,1,203122
pos,POS-C035510,O=C(NCCc1ccc(Cl)cc1)c1ccnc(OC2CCOC2)c1,train,8,0,1,212543
pos,POS-C035512,O=C(NCCc1ccc(F)cc1)c1ccc(Br)o1,train,5,0,1,36323
pos,POS-C035517,O=C(NCCc1ccc(O)cc1)NC1CCS(=O)(=O)C1,train,5,0,1,49038
pos,POS-C035518,O=C(NCCc1ccc(O)cc1)Nc1ccn(Cc2ccccn2)n1,train,8,0,1,214948
pos,POS-C035521,O=C(NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc2ccccc2s1,train,8,0,1,313296
pos,POS-C035522,O=C(NCCc1ccc2[nH]ccc2c1)C1(O)CCCC1,train,5,0,1,142186
pos,POS-C035523,O=C(NCCc1ccc2c(c1)OCCO2)N1CCCC(CO)C1,train,7,0,1,192889
pos,POS-C035524,O=C(NCCc1ccc2c(c1)OCO2)c1ccccc1CCO,train,8,0,1,215691
pos,POS-C035525,O=C(NCCc1ccc2cn[nH]c2c1)N1CCCC1,train,5,0,1,71997
pos,POS-C035526,O=C(NCCc1ccc2ncccc2c1)N1CCCC1,train,8,0,1,137689
pos,POS-C035527,O=C(NCCc1cccc(Cl)c1)C1COc2ccccc2C1,train,5,0,1,209013
pos,POS-C035529,O=C(NCCc1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1,train,8,0,1,304946
pos,POS-C035530,O=C(NCCc1cccc(Cl)c1)c1ccc(Br)o1,train,1,0,1,36317
pos,POS-C035531,O=C(NCCc1cccc(Cl)c1)c1cccc2ccccc12,train,7,0,1,241021
pos,POS-C035532,O=C(NCCc1cccc(F)c1F)c1cc(=O)[nH]c2c1CCCC2,train,6,0,1,209219
pos,POS-C035533,O=C(NCCc1cccc(O)c1)N1CCC(C(=O)N2CCCC2)CC1,train,5,0,1,536393
pos,POS-C035534,O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,train,8,0,1,550184
pos,POS-C035535,O=C(NCCc1ccccc1)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,train,5,0,1,310266
pos,POS-C035536,O=C(NCCc1ccccc1)N1CCN(CC(O)C2CC2)CC1,train,5,0,1,235955
pos,POS-C035537,O=C(NCCc1ccccc1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1,train,5,0,1,542644
pos,POS-C035538,O=C(NCCc1ccccc1)N1CCN(Cc2nc3cc(-c4ccccc4)ccc3o2)CC1,train,8,0,1,552136
pos,POS-C035542,O=C(NCCc1ccccc1)NCCn1cc(-c2ccco2)cn1,train,8,0,1,218770
pos,POS-C035543,O=C(NCCc1ccccc1)NCc1ccc(-c2ccco2)nc1,train,8,0,1,249301
pos,POS-C035544,O=C(NCCc1ccccc1)NCc1nccnc1-c1ccoc1,train,8,0,1,473267
pos,POS-C035545,O=C(NCCc1ccccc1)Nc1ccc2[nH]nnc(=O)c2c1,train,8,0,1,461912
pos,POS-C035546,O=C(NCCc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12,train,6,0,1,348572
pos,POS-C035547,O=C(NCCc1ccccc1)c1ccc(NC(=O)N2CCC(C3CCOCC3)C2)cc1,train,5,0,1,380622
pos,POS-C035548,O=C(NCCc1ccccc1)c1ccccc1,train,5,0,1,91477
pos,POS-C035551,O=C(NCCc1ccccn1)c1cccc(N2CCNC(c3ccccc3)C2)n1,train,5,0,1,355061
pos,POS-C035552,O=C(NCCc1cccnc1)N1CCC(C2CCOCC2)CC1,train,8,0,1,235772
pos,POS-C035553,O=C(NCCc1cccnc1)c1cccnc1N1CCNC(c2ccccc2)C1,train,5,0,1,355084
pos,POS-C035554,O=C(NCCc1cccs1)c1cc(N2CCOCC2)ncn1,train,8,0,1,100471
pos,POS-C035555,O=C(NCCc1cccs1)c1ccc(CS(=O)(=O)Cc2ccccc2Cl)o1,train,8,0,1,245078
pos,POS-C035556,O=C(NCCc1cccs1)c1cccc(Oc2ccccn2)c1,train,8,0,1,204036
pos,POS-C035557,O=C(NCCc1cccs1)c1ccccc1Br,train,5,0,1,37798
pos,POS-C035558,O=C(NCCc1cccs1)c1cncc(Br)c1,train,8,0,1,22151
pos,POS-C035559,O=C(NCCc1cccs1)c1nnn(Cc2ccccc2)c1-c1ccncc1,train,8,0,1,307535
pos,POS-C035560,O=C(NCCc1ccn(-c2ccc(F)cc2)n1)c1ccc(F)cn1,train,8,0,1,159131
pos,POS-C035561,O=C(NCCc1ccn(-c2ccccc2)n1)c1cc(F)c(F)cc1Cl,train,8,0,1,199681
pos,POS-C035563,O=C(NCCc1ccncc1)NCc1cn(-c2ccccc2)nn1,train,5,0,1,173162
pos,POS-C035565,O=C(NCCc1ccncc1)c1cc(-c2ccccn2)nc2ccccc12,train,5,0,1,329453
pos,POS-C035566,O=C(NCCc1ccncc1)c1cc(-c2ccncc2)nc2ccccc12,train,5,0,1,329448
pos,POS-C035567,O=C(NCCc1ccncc1)c1ccc(OC2CCSC2)nc1,train,8,0,1,524153
pos,POS-C035569,O=C(NCCc1ccoc1)C(c1ccccc1)c1ccccc1,train,8,0,1,482202
pos,POS-C035570,O=C(NCCc1ccoc1)c1ccc(Oc2ccccc2)cc1,train,5,0,1,244273
pos,POS-C035571,O=C(NCCc1ccsc1)C1(c2ccc(Cl)cc2)CCCC1,train,8,0,1,216355
pos,POS-C035572,O=C(NCCc1cn2ccccc2n1)NC12CC3CC(CC(C3)C1)C2,train,8,0,1,540150
pos,POS-C035575,O=C(NCCc1cnc[nH]1)C1CN(C(c2ccccc2)c2ccccc2)C1,train,5,0,1,490443
pos,POS-C035578,O=C(NCCc1cnn(-c2ccccc2)c1)c1cccc(F)c1F,train,8,0,1,471975
pos,POS-C035579,O=C(NCCc1coc(-c2ccc(F)cc2)n1)C(F)(F)c1ccccc1,train,8,0,1,477826
pos,POS-C035580,O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1cccc(Cl)c1Cl,train,8,0,1,198650
pos,POS-C035581,O=C(NCCc1coc(-c2ccc(F)cc2)n1)c1n[nH]c2c1CCC2,train,8,0,1,206602
pos,POS-C035582,O=C(NCCc1coc(-c2ccccc2)n1)c1ccccc1-n1cncn1,train,8,0,1,276811
pos,POS-C035585,O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cc2c(nn1)CCC2,train,8,0,1,478161
pos,POS-C035587,O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(Br)o1,train,8,0,1,118332
pos,POS-C035589,O=C(NCCc1csc(-c2ccccn2)n1)C(c1ccccc1)c1ccccc1,train,8,0,1,363164
pos,POS-C035590,O=C(NCCc1csc(-c2ccccn2)n1)Nc1ccccc1,train,8,0,1,165559
pos,POS-C035591,O=C(NCCc1csc(-c2cccnc2)n1)C(c1ccccc1)c1ccccc1,train,8,0,1,363172
pos,POS-C035592,O=C(NCCc1csc(-c2ccncc2)n1)C(c1ccccc1)c1ccccc1,train,5,0,1,363159
pos,POS-C035593,O=C(NCCc1n[nH]c(=O)[nH]1)[C@@H]1C[C@H]1c1ccccc1,train,5,0,1,510129
pos,POS-C035594,O=C(NCCc1nc(-c2ccc(Cl)cc2)n[nH]1)c1cc(F)cc(F)c1,train,10,0,1,157217
pos,POS-C035595,O=C(NCCc1nc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc(F)c(Cl)c1,train,8,0,1,199735
pos,POS-C035596,O=C(NCCc1nc2c(s1)CCCC2)N1CCC2(CCO2)CC1,train,8,0,1,471096
pos,POS-C035597,O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)c1ccccc1,train,8,0,1,349903
pos,POS-C035599,O=C(NCCc1nc2ccccc2[nH]1)C1CCCC(F)(F)C1,train,8,0,1,137182
pos,POS-C035601,O=C(NCCc1nnc(-c2ccccc2)o1)c1ccc(F)c(F)c1,train,8,0,1,157641
pos,POS-C035602,O=C(NCCc1nnc(-c2ccccc2)o1)c1ccnc(C(F)(F)F)c1,train,5,0,1,157818
pos,POS-C035606,O=C(NCCn1cc(-c2cccnc2)cn1)C1(c2cccs2)CCCC1,train,8,0,1,483539
pos,POS-C035607,O=C(NCCn1cc(-c2ccco2)cn1)C1(c2ccc(Cl)cc2)CCCC1,train,8,0,1,312300
pos,POS-C035608,O=C(NCCn1cc(-c2ccco2)cn1)NCc1ccc(F)cc1,train,5,0,1,166988
pos,POS-C035610,O=C(NCCn1cc(-c2ccco2)cn1)c1ccccc1OC(F)(F)F,train,8,0,1,159279
pos,POS-C035611,O=C(NCCn1cc(-c2ccco2)cn1)c1cnn(-c2ccccc2)n1,train,5,0,1,205061
pos,POS-C035613,O=C(NCCn1cc(-c2ccoc2)cn1)NCc1ccc(Cl)cc1,train,8,0,1,522949
pos,POS-C035614,O=C(NCCn1cc(-c2ccoc2)cn1)c1ccc(Cl)s1,train,8,0,1,57313
pos,POS-C035615,O=C(NCCn1cc(-c2ccoc2)cn1)c1ccccc1SC(F)F,train,5,0,1,161641
pos,POS-C035616,O=C(NCCn1cc(-c2ccoc2)cn1)c1noc2c1CCCC2,train,8,0,1,172603
pos,POS-C035617,O=C(NCCn1ccc(-c2ccccn2)n1)Nc1ccc(F)cc1,train,8,0,1,164376
pos,POS-C035618,O=C(NCCn1ccc(-c2ccccn2)n1)c1cc(C2CC2)on1,train,16,0,2,168781
pos,POS-C035619,O=C(NCCn1ccc(-c2cccs2)n1)c1cccs1,train,8,0,1,59698
pos,POS-C035621,O=C(NCCn1ccc(-c2ccsc2)n1)c1ccsc1,train,8,0,1,59685
pos,POS-C035622,O=C(NCCn1ccc(=O)[nH]c1=O)C1CC1C1CCCCC1,train,5,0,1,150697
pos,POS-C035627,O=C(NCCn1cccc1)c1ccc(OC2CCOC2)nc1,train,5,0,1,138675
pos,POS-C035628,O=C(NCCn1cccc1)c1cccc(Nc2ncccn2)c1,train,8,0,1,523298
pos,POS-C035629,O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl,train,5,0,1,462898
pos,POS-C035630,O=C(NCCn1ccn2nccc12)C1(c2cccs2)CCCC1,train,8,0,1,181468
pos,POS-C035632,O=C(NCCn1ccnc1)c1c[nH]c(=O)c2ccccc12,train,8,0,1,456647
pos,POS-C035634,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc2cc[nH]c2c1,train,8,0,1,473106
pos,POS-C035635,O=C(NCCn1cnc2ccsc2c1=O)C1(c2ccc(Cl)cc2)CCCC1,train,8,0,1,281406
pos,POS-C035637,O=C(NCCn1cncn1)c1ccccc1S(=O)(=O)N1CCCCC1,train,8,0,1,146828
pos,POS-C035638,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1ccc(S(=O)(=O)N2CCCC2)cc1,train,8,0,1,352261
pos,POS-C035639,O=C(NCCn1nc(-c2ccc(F)cc2)ccc1=O)c1cccc(Br)c1,train,8,0,1,477797
pos,POS-C035641,O=C(NCCn1nc(-c2cccnc2)ccc1=O)Nc1ccc(F)cc1F,train,5,0,1,201632
pos,POS-C035643,O=C(NCCn1nc(-n2cccn2)ccc1=O)c1ccccn1,train,7,0,1,88648
pos,POS-C035644,O=C(NCCn1nc(C(F)(F)F)c2c1CCCC2)C1CC1,train,13,0,1,71041
pos,POS-C035649,O=C(NCCn1nc(C2CC2)ccc1=O)c1ccc2c(c1)OCO2,train,8,0,1,168197
pos,POS-C035650,O=C(NCCn1ncc2c(=O)n(Cc3ccc(F)cc3)cnc21)c1cccc2ccccc12,train,10,0,1,373582
pos,POS-C035652,O=C(NCCn1ncc2c(=O)n(Cc3ccccc3)cnc21)c1ccccc1C(F)(F)F,train,8,0,1,544528
pos,POS-C035653,O=C(NCCn1ncc2c(N3CCCC3)ncnc21)C1CC1,train,8,0,1,107222
pos,POS-C035655,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,train,8,0,1,549616
pos,POS-C035657,O=C(NCCn1ncc2c(NCc3ccco3)ncnc21)c1ccc(F)cc1F,train,8,0,1,241230
pos,POS-C035658,O=C(NCCn1ncccc1=O)c1ccc(-n2cccc2)cc1,train,8,0,1,467051
pos,POS-C035660,O=C(NCCn1nnc2ccc(F)cc2c1=O)c1cnc2ccccc2n1,train,5,0,1,199131
pos,POS-C035661,O=C(NCCn1nnc2ccccc2c1=O)c1c[nH]c2ccccc12,train,5,0,1,202421
pos,POS-C035663,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1c(F)cccc1F,train,8,0,1,471883
pos,POS-C035665,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccsc1,train,7,0,1,119953
pos,POS-C035667,O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,train,5,0,1,244955
pos,POS-C035668,O=C(NC[C@@H]1C[C@H]1c1ccccc1)C1CC(=O)N(c2ccccc2)C1,train,5,0,1,313018
pos,POS-C035671,O=C(NC[C@H](O)CO)c1ccncc1Nc1ccc(I)cc1F,train,6,0,1,90056
pos,POS-C035672,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cc(Cl)c(Cl)s1,train,5,0,1,242595
pos,POS-C035674,O=C(NC[C@]12CCC[C@H]1CN(c1ccc3nnnn3n1)C2)C1=CCOCC1,train,5,0,1,229625
pos,POS-C035675,O=C(NCc1[nH]nc2ccccc12)c1ccc(Br)o1,train,5,0,1,35687
pos,POS-C035677,O=C(NCc1c[nH]c(=O)c2ccccc12)N1CCCCC1c1ccc(F)cc1,train,5,0,1,545152
pos,POS-C035679,O=C(NCc1cc(-c2ccc3c(c2)OCCO3)on1)C1CCC1,train,8,0,1,171673
pos,POS-C035681,O=C(NCc1cc(-c2ccccc2F)on1)c1cccs1,train,5,0,1,82631
pos,POS-C035683,O=C(NCc1cc(-c2ccco2)cs1)c1cc2ccccc2o1,train,5,0,1,199480
pos,POS-C035685,O=C(NCc1cc(-c2ccsc2)cs1)NC1CCCC1,train,5,0,1,99891
pos,POS-C035686,O=C(NCc1cc2c([nH]c1=O)CCC2)NC(c1cccc(C(F)(F)F)c1)C1CCOCC1,train,6,0,1,492564
pos,POS-C035688,O=C(NCc1cc2ccccc2[nH]1)c1ccc(COc2ccccc2Cl)o1,train,5,0,1,303955
pos,POS-C035689,O=C(NCc1cc2ccccc2s1)NC1CCCC(O)C1,train,5,0,1,142207
pos,POS-C035691,O=C(NCc1ccc(-c2ccco2)nc1)c1cc2ccccc2o1,train,8,0,1,239488
pos,POS-C035695,O=C(NCc1ccc(-c2ccoc2)cc1)c1ccc(Br)o1,train,10,0,2,116837
pos,POS-C035696,O=C(NCc1ccc(-c2ccoc2)nc1)c1c(F)cccc1F,train,7,0,1,156657
pos,POS-C035697,O=C(NCc1ccc(-c2ccoc2)nc1)c1c[nH]c2ccccc12,train,8,0,1,240272
pos,POS-C035698,O=C(NCc1ccc(-c2ccoc2)o1)c1cccc2ccccc12,train,5,0,1,275004
pos,POS-C035699,O=C(NCc1ccc(-c2ccsc2)o1)c1c(F)cccc1F,train,5,0,1,116443
pos,POS-C035702,O=C(NCc1ccc(-n2ccnc2)cc1)c1ccc(F)c(F)c1,train,5,0,1,157619
pos,POS-C035703,O=C(NCc1ccc(-n2ccnc2)nc1)Nc1ccc(CN2CCCC2=O)cc1,train,8,0,1,314221
pos,POS-C035704,O=C(NCc1ccc(-n2cnc3ccccc32)nc1)NC1CCC1,train,8,0,1,214519
pos,POS-C035706,O=C(NCc1ccc(Br)cc1)c1cc2c(nn1)CCC2,train,8,0,1,86552
pos,POS-C035707,O=C(NCc1ccc(Br)s1)NCC1CCCO1,train,5,0,1,16158
pos,POS-C035708,O=C(NCc1ccc(C(=O)N2CCCCC2)cc1)N1CCn2cncc2C1,train,8,0,1,295427
pos,POS-C035709,O=C(NCc1ccc(C(=O)N2CCc3c(nc[nH]c3=O)C2)cc1)OCc1ccccc1,train,8,0,1,491848
pos,POS-C035710,O=C(NCc1ccc(C2CC2)nc1)c1ccccn1,train,5,0,1,90407
pos,POS-C035711,O=C(NCc1ccc(CN2CCCC2=O)cc1)c1cccc2c1CCC2,train,5,0,1,337424
pos,POS-C035713,O=C(NCc1ccc(Cl)cc1)N1CC(n2cnc3ccccc32)C1,train,8,0,1,205821
pos,POS-C035714,O=C(NCc1ccc(Cl)cc1)N1CCC(c2ccsc2)CC1,train,5,0,1,174128
pos,POS-C035716,O=C(NCc1ccc(Cl)cc1)NC1CCN(C2CCOCC2)C1,train,8,0,1,192152
pos,POS-C035718,O=C(NCc1ccc(Cl)cc1)NC1CN(c2ccccn2)C1,train,8,0,1,129799
pos,POS-C035720,O=C(NCc1ccc(Cl)cc1)NCC1CN(c2ccc(Cl)cc2)C(=O)O1,train,5,0,1,205545
pos,POS-C035722,O=C(NCc1ccc(Cl)cc1)NCc1ccc(-c2ccoc2)nc1,train,5,0,1,203255
pos,POS-C035726,O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,train,5,0,1,544468
pos,POS-C035727,O=C(NCc1ccc(Cl)cc1)c1cn2c(n1)COCC2,train,8,0,1,509557
pos,POS-C035728,O=C(NCc1ccc(Cl)cc1Cl)c1ccc2nncn2n1,train,5,0,1,54625
pos,POS-C035731,O=C(NCc1ccc(F)c(Cl)c1)c1ccc(-n2cccn2)nc1,train,4,0,1,116928
pos,POS-C035732,O=C(NCc1ccc(F)cc1)C1(c2cccs2)CCOCC1,train,5,0,1,467897
pos,POS-C035733,O=C(NCc1ccc(F)cc1)C1CCN(C(=O)C2(O)CCCC2)CC1,train,5,0,1,266592
pos,POS-C035734,O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1,train,5,0,1,248050
pos,POS-C035735,O=C(NCc1ccc(F)cc1)N1C2CCC1CC(n1cccn1)C2,train,8,0,1,530359
pos,POS-C035736,O=C(NCc1ccc(F)cc1)N1CCC(Oc2ccncc2Cl)C1,train,5,0,1,166074
pos,POS-C035738,O=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1,train,8,0,1,384071
pos,POS-C035739,O=C(NCc1ccc(F)cc1)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,8,0,1,466454
pos,POS-C035741,O=C(NCc1ccc(F)cc1)NC1CN(c2cnccn2)C1,train,8,0,1,93071
pos,POS-C035742,O=C(NCc1ccc(F)cc1)NCC(O)Cc1ccccc1,train,5,0,1,174721
pos,POS-C035743,O=C(NCc1ccc(F)cc1)NCC1(N2CCOCC2)CCC1,train,8,0,1,470892
pos,POS-C035744,O=C(NCc1ccc(F)cc1)Nc1ccc2c(c1)N(S(=O)(=O)c1ccccc1)CCC2,train,8,0,1,491797
pos,POS-C035745,O=C(NCc1ccc(F)cc1)c1ccc(-c2ccsc2)nc1,train,6,0,1,521733
pos,POS-C035748,O=C(NCc1ccc(F)cc1)c1nnc(CN2CCOC3(CCC3)C2)s1,train,8,0,1,530367
pos,POS-C035749,O=C(NCc1ccc(F)cc1F)c1ccc(Cn2c(C(F)(F)F)nc3cccnc32)cc1,train,5,0,1,488941
pos,POS-C035750,O=C(NCc1ccc(F)cc1F)c1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1=O,train,5,0,1,494561
pos,POS-C035751,O=C(NCc1ccc(F)cc1F)c1cn(Cc2ccc(F)cc2)nn1,train,5,0,1,157795
pos,POS-C035752,O=C(NCc1ccc(F)cc1F)c1cn2cc(Cl)ccc2n1,train,5,0,1,81006
pos,POS-C035754,O=C(NCc1ccc(N2CCCC2=O)cc1)c1nnn(Cc2ccccc2)c1-n1cccc1,train,5,0,1,376058
pos,POS-C035755,O=C(NCc1ccc(NC(=O)c2cc3c([nH]c2=O)CCC3)cc1)c1ccc(Br)cc1,train,5,0,1,491576
pos,POS-C035756,O=C(NCc1ccc(OC(F)(F)F)cc1)c1cncc(N2CCOCC2)c1,train,6,0,1,529076
pos,POS-C035757,O=C(NCc1ccc(OC2CCCC2)cc1)N1CCC(N2CCOCC2)C1,train,8,0,1,326385
pos,POS-C035758,O=C(NCc1ccc(OCC(F)(F)F)nc1)C1CC12CCS(=O)(=O)CC2,train,5,0,1,137339
pos,POS-C035759,O=C(NCc1ccc(OCC2CC2)nc1)N1CCC2(CCO2)CC1,train,8,0,1,233258
pos,POS-C035760,O=C(NCc1ccc(Oc2ccccc2F)c(F)c1)N1CCC(OCCO)CC1,train,8,0,1,317025
pos,POS-C035761,O=C(NCc1ccc(Oc2cccnc2)c(F)c1)N1CCC(C2CCOCC2)C1,train,8,0,1,340660
pos,POS-C035763,O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1,train,11,0,1,302815
pos,POS-C035765,O=C(NCc1ccc2c(c1)CCC2)c1ccc(NS(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1,train,7,0,1,364046
pos,POS-C035768,O=C(NCc1ccc2c(c1)COC2)NC1CCC(F)(F)CC1,train,5,0,1,141561
pos,POS-C035769,O=C(NCc1ccc2c(c1)OCCO2)NC1CCN(C(=O)c2ccccc2)CC1,train,8,0,1,339666
pos,POS-C035771,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(C(=O)c2cc(-c3ccncc3)n[nH]2)C1,train,8,0,1,352857
pos,POS-C035772,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nccn3nc(-c4ccc(F)cc4)cc23)C1,train,8,0,1,495675
pos,POS-C035774,O=C(NCc1ccc2c(c1)OCO2)N1CC(Oc2cccnc2)C1,train,5,0,1,168239
pos,POS-C035777,O=C(NCc1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl,train,15,0,1,82093
pos,POS-C035778,O=C(NCc1ccc2c(c1)OCO2)c1ccc(-n2cccn2)nn1,train,5,0,1,119492
pos,POS-C035779,O=C(NCc1ccc2c(c1)OCO2)c1ccc(COc2ccc(Br)cc2)cc1,train,5,0,1,328840
pos,POS-C035780,O=C(NCc1ccc2c(c1)OCO2)c1cccc(Br)c1,train,3,0,1,83077
pos,POS-C035781,O=C(NCc1ccc2c(c1)OCO2)c1cccc2ccccc12,train,5,0,1,532682
pos,POS-C035782,O=C(NCc1ccc2c(c1)OCO2)c1cn(Cc2ccccc2)nc1OCc1ccccc1,train,8,0,1,495582
pos,POS-C035784,O=C(NCc1ccc2c(n1)CCCC2)N1CCN(C(=O)c2ccco2)CC1,train,7,0,1,293303
pos,POS-C035785,O=C(NCc1ccc2ncccc2c1)NCC1CC1,train,8,0,1,458294
pos,POS-C035786,O=C(NCc1cccc(Br)c1)c1cn2c(n1)COCC2,train,8,0,1,60084
pos,POS-C035788,O=C(NCc1cccc(C(F)(F)F)c1)C1CCNC1,train,5,0,1,43104
pos,POS-C035789,O=C(NCc1cccc(C(F)(F)F)c1)c1c[nH]c2ncccc12,train,8,0,1,117321
pos,POS-C035790,O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2,train,16,0,2,516756
pos,POS-C035791,O=C(NCc1cccc(C(F)(F)F)c1)c1ccc2c(c1)OCO2,train,8,0,1,117352
pos,POS-C035792,O=C(NCc1cccc(C(F)(F)F)c1)c1csc(C(=O)NC2CCCC2)n1,train,5,0,1,209357
pos,POS-C035793,O=C(NCc1cccc(C(F)(F)F)c1)c1ncoc1C1C2CNC1C2,train,8,0,1,163954
pos,POS-C035794,O=C(NCc1cccc(CNC(=O)c2cnccn2)c1)c1cnccn1,train,5,0,1,205056
pos,POS-C035795,O=C(NCc1cccc(Cl)c1)NCc1ccnc(-n2ccnc2)c1,train,8,0,1,163504
pos,POS-C035796,O=C(NCc1cccc(Cl)c1)c1cc2ncccn2n1,train,5,0,1,453326
pos,POS-C035798,O=C(NCc1cccc(Cl)c1)c1cccn1Cc1nc(-c2ccccc2)no1,train,5,0,1,304001
pos,POS-C035799,O=C(NCc1cccc(Cn2cnc3ccccc32)c1)NC1CCN2CCCC2C1,train,5,0,1,369487
pos,POS-C035800,O=C(NCc1cccc(Cn2cncn2)c1)C1CCCN1c1ncnc2sccc12,train,8,0,1,311864
pos,POS-C035801,O=C(NCc1cccc(F)c1)N1CCC(c2noc(-c3cccs3)n2)C1,train,8,0,1,472460
pos,POS-C035803,O=C(NCc1cccc(NC(=O)C2CCC2)c1)NC1c2ccccc2CC1O,train,8,0,1,339442
pos,POS-C035806,O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1,train,7,0,1,515983
pos,POS-C035807,O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1,train,5,0,1,461295
pos,POS-C035808,O=C(NCc1cccc2c1OCC2)[C@]12CCC[C@H]1OCC2,train,8,0,1,185377
pos,POS-C035811,O=C(NCc1cccc2ccccc12)N1CCC(Oc2cnc3ccccc3n2)C1,train,8,0,1,363913
pos,POS-C035812,O=C(NCc1cccc2ccccc12)N1CCC(c2ccc3c(c2)OCO3)C1,train,8,0,1,350950
pos,POS-C035813,O=C(NCc1cccc2ccccc12)NC1CCn2nccc2C1,train,8,0,1,253728
pos,POS-C035815,O=C(NCc1cccc2ccccc12)c1ccccc1Br,train,5,0,1,199617
pos,POS-C035816,O=C(NCc1ccccc1)C(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21,train,8,0,1,496854
pos,POS-C035819,O=C(NCc1ccccc1)C1CCN(C(=O)NC2COc3ccccc32)CC1,train,5,0,1,339455
pos,POS-C035820,O=C(NCc1ccccc1)C1CCN(S(=O)(=O)c2ccccc2F)CC1,train,8,0,1,255324
pos,POS-C035822,O=C(NCc1ccccc1)C1OCCc2ccccc21,train,5,0,1,169385
pos,POS-C035823,O=C(NCc1ccccc1)N1CC(Cn2cc(Br)cn2)C1,train,5,0,1,458160
pos,POS-C035827,O=C(NCc1ccccc1)NC1CCCCC1CO,train,8,0,1,110119
pos,POS-C035830,O=C(NCc1ccccc1)NCC(c1ccco1)N1CCOCC1,train,8,0,1,228433
pos,POS-C035831,O=C(NCc1ccccc1)NCC(c1ccco1)c1ccco1,train,8,0,1,210313
pos,POS-C035833,O=C(NCc1ccccc1)NCC1CCN(c2ncccn2)CC1,train,8,0,1,229141
pos,POS-C035834,O=C(NCc1ccccc1)Nc1c(-c2ccccc2)nc2ccccn12,train,8,0,1,305619
pos,POS-C035836,O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)C1CCCCC1,train,5,0,1,536102
pos,POS-C035837,O=C(NCc1ccccc1)c1c[nH]c2ncccc12,train,8,0,1,86010
pos,POS-C035838,O=C(NCc1ccccc1)c1cc(-c2ccncc2)n[nH]1,train,8,0,1,461582
pos,POS-C035840,O=C(NCc1ccccc1)c1ccc(=O)n(CCN2CCCC2)c1,train,8,0,1,480518
pos,POS-C035841,O=C(NCc1ccccc1)c1ccc2ncccc2c1,train,8,0,1,159569
pos,POS-C035842,O=C(NCc1ccccc1)c1cnnc(-c2ccccc2)c1,train,8,0,1,202011
pos,POS-C035843,O=C(NCc1ccccc1)c1csc(Nc2ccncn2)n1,train,5,0,1,86261
pos,POS-C035845,O=C(NCc1ccccc1-c1ccsc1)Nc1ccccc1,train,5,0,1,527971
pos,POS-C035846,O=C(NCc1ccccc1-c1ccsc1)c1cccc(Cl)c1,train,8,0,1,199933
pos,POS-C035847,O=C(NCc1ccccc1-n1cccn1)C1CCCN(CC(F)(F)F)C1,train,8,0,1,220445
pos,POS-C035848,O=C(NCc1ccccc1Br)c1ccc(-c2cccnc2)nc1,train,6,0,1,199572
pos,POS-C035849,O=C(NCc1ccccc1C(F)(F)F)c1cn2c(n1)CCCC2,train,8,0,1,516776
pos,POS-C035850,O=C(NCc1ccccc1CS(=O)(=O)N1CCOCC1)N1CCCC1c1ccc(F)cc1,train,8,0,1,547769
pos,POS-C035852,O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1,train,10,0,2,523489
pos,POS-C035853,O=C(NCc1ccccc1Cl)c1cc2c(nn1)CCCC2,train,8,0,1,125487
pos,POS-C035857,O=C(NCc1ccccc1F)c1ccc2c(c1)Sc1ncccc1C(=O)N2C1CC1,train,8,0,1,348110
pos,POS-C035858,O=C(NCc1ccccc1N1CCCC1)N1CCN(C(=O)N2CCCC2)CC1,train,8,0,1,326498
pos,POS-C035859,O=C(NCc1ccccn1)C1CN(S(=O)(=O)c2cccs2)CC12CCCCC2,train,8,0,1,295148
pos,POS-C035861,O=C(NCc1ccccn1)N1CCOc2cccc(F)c2C1,train,8,0,1,126449
pos,POS-C035862,O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,train,5,0,1,506785
pos,POS-C035865,O=C(NCc1ccccn1)c1ccc(COc2cc(Cl)ccc2Cl)cc1,train,8,0,1,275115
pos,POS-C035867,O=C(NCc1ccccn1)c1ccnc(-c2ccc(Cl)cc2)n1,train,8,0,1,157505
pos,POS-C035868,O=C(NCc1ccccn1)c1cn(-c2cccc(Cl)c2)nn1,train,8,0,1,83436
pos,POS-C035869,O=C(NCc1ccccn1)c1sc(Cl)nc1-c1ccccc1,train,8,0,1,117177
pos,POS-C035871,O=C(NCc1cccnc1)C1CC1C1CCCCC1,train,8,0,1,148143
pos,POS-C035872,O=C(NCc1cccnc1)NCc1nccnc1-c1ccco1,train,5,0,1,461941
pos,POS-C035873,O=C(NCc1cccnc1)Nc1nc2c(s1)COCC2,train,5,0,1,42381
pos,POS-C035874,O=C(NCc1cccnc1)c1c[nH]c2ccc(Cl)cc2c1=O,train,8,0,1,117028
pos,POS-C035875,O=C(NCc1cccnc1)c1cc(-c2ccccc2Cl)on1,train,8,0,1,117049
pos,POS-C035876,O=C(NCc1cccnc1)c1ccccc1C(=O)c1ccccc1,train,8,0,1,537239
pos,POS-C035877,O=C(NCc1cccnc1)c1cccn1Cc1noc(-c2ccc(Cl)cc2)n1,train,8,0,1,275182
pos,POS-C035878,O=C(NCc1cccnc1)c1sc2cc(F)ccc2c1Cl,train,5,0,1,455805
pos,POS-C035879,O=C(NCc1cccnc1-c1ccc(F)cc1)C1CCCO1,train,8,0,1,166820
pos,POS-C035880,O=C(NCc1cccnc1-c1ccco1)NC1CCOCC1,train,8,0,1,138588
pos,POS-C035881,O=C(NCc1cccnc1-c1cccs1)Nc1ccccc1F,train,8,0,1,521992
pos,POS-C035882,O=C(NCc1cccnc1-c1cccs1)c1cc(C2CC2)on1,train,8,0,1,162328
pos,POS-C035883,O=C(NCc1cccnc1-n1ccnc1)Nc1cccc(C(=O)NC2CC2)c1,train,8,0,1,283615
pos,POS-C035884,O=C(NCc1cccnc1N1CCCC1)c1cccnc1OC1CCOC1,train,8,0,1,293326
pos,POS-C035885,O=C(NCc1cccnc1N1CCOCC1)N1CCCC1Cc1ccccc1,train,8,0,1,343270
pos,POS-C035887,O=C(NCc1cccnc1Oc1ccccc1)c1cnn2cccnc12,train,5,0,1,240632
pos,POS-C035888,O=C(NCc1ccco1)C(Sc1ccccc1)c1ccccc1,train,5,0,1,244176
pos,POS-C035889,O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1,train,8,0,1,345305
pos,POS-C035890,O=C(NCc1ccco1)C1CCCN(c2cc3c(nn2)CCC3)C1,train,9,0,1,225480
pos,POS-C035891,O=C(NCc1ccco1)C1CCCN(c2nccn3nc(-c4ccccc4Cl)cc23)C1,train,8,0,1,350511
pos,POS-C035894,O=C(NCc1ccco1)N1c2ccccc2Sc2ccccc21,train,8,0,1,200264
pos,POS-C035897,O=C(NCc1ccco1)c1ccc(Cn2cc(Cl)cn2)o1,train,5,0,1,57383
pos,POS-C035898,O=C(NCc1ccco1)c1ccc(I)cc1,train,5,0,1,21928
pos,POS-C035899,O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2,train,5,0,1,303262
pos,POS-C035900,O=C(NCc1ccco1)c1cccc(NC(=O)c2cccs2)c1,train,7,0,1,159730
pos,POS-C035902,O=C(NCc1ccco1)c1cccc(OCc2ccccc2)c1,train,5,0,1,244268
pos,POS-C035904,O=C(NCc1ccco1)c1ccnc(OC2CCSC2)c1,train,5,0,1,93567
pos,POS-C035905,O=C(NCc1ccco1)c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1,train,8,0,1,348406
pos,POS-C035906,O=C(NCc1cccs1)C1CC(=O)N(c2ccccc2)C1,train,5,0,1,126991
pos,POS-C035907,O=C(NCc1cccs1)N(CCc1cccs1)Cc1cccnc1,train,8,0,1,214361
pos,POS-C035909,O=C(NCc1cccs1)N1CCC(Cn2ccnc2)CC1,train,6,0,1,107051
pos,POS-C035910,O=C(NCc1cccs1)N1CCC(Oc2cnccn2)CC1,train,5,0,1,100352
pos,POS-C035912,O=C(NCc1cccs1)N1CCCCC(c2ccc(Cl)cc2)C1,train,8,0,1,220160
pos,POS-C035913,O=C(NCc1cccs1)N1CCOC2(CCS(=O)(=O)CC2)C1,train,5,0,1,75591
pos,POS-C035914,O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1,train,10,0,2,507188
pos,POS-C035916,O=C(NCc1cccs1)NCc1cccnc1-c1cccnc1,train,8,0,1,165482
pos,POS-C035917,O=C(NCc1cccs1)Nc1ccc2c(c1)N(C(=O)c1ccccc1)CCC2,train,8,0,1,332727
pos,POS-C035918,O=C(NCc1cccs1)Nc1cnn(CC2CCCCO2)c1,train,8,0,1,106450
pos,POS-C035921,O=C(NCc1cccs1)c1ccnc(OC2CCOC2)c1,train,8,0,1,93493
pos,POS-C035923,O=C(NCc1ccn[nH]1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F,train,5,0,1,366379
pos,POS-C035925,O=C(NCc1ccnc(-c2ccco2)c1)c1c(F)cccc1F,train,6,0,1,156651
pos,POS-C035927,O=C(NCc1ccnc(-c2cccs2)c1)NC1CCOCC1,train,8,0,1,138097
pos,POS-C035928,O=C(NCc1ccnc(-c2cccs2)c1)Nc1ccccc1Cl,train,8,0,1,158901
pos,POS-C035929,O=C(NCc1ccnc(-c2ccsc2)c1)NC1CCCC1,train,5,0,1,139676
pos,POS-C035930,O=C(NCc1ccnc(-n2cccn2)c1)N(Cc1ccccc1)C1CC1,train,7,0,1,285233
pos,POS-C035933,O=C(NCc1ccnc(N2CCCC2)c1)NC1CCC(C(F)(F)F)CC1,train,8,0,1,232793
pos,POS-C035934,O=C(NCc1ccnc(N2CCCC2)c1)c1ccc2nccn2n1,train,6,0,1,173272
pos,POS-C035935,O=C(NCc1ccnc(N2CCCC2=O)c1)OCc1cccnc1,train,16,0,2,172493
pos,POS-C035938,O=C(NCc1ccncc1)N1CCC(n2nc(C3CC3)[nH]c2=O)CC1,train,5,0,1,189033
pos,POS-C035940,O=C(NCc1ccncc1)c1cn2cc(Cl)cc(Cl)c2n1,train,5,0,1,55187
pos,POS-C035941,O=C(NCc1ccncc1)c1csc(Nc2ccccc2)n1,train,8,0,1,121696
pos,POS-C035942,O=C(NCc1ccoc1)NC1CCOc2ccc(F)cc21,train,5,0,1,90068
pos,POS-C035943,O=C(NCc1ccoc1)c1cnc(-c2ccc3c(c2)OCO3)s1,train,5,0,1,117595
pos,POS-C035944,O=C(NCc1ccsc1)C1(c2ccccc2)CCOCC1,train,5,0,1,177904
pos,POS-C035946,O=C(NCc1ccsc1)N1CCCC1c1cccnc1,train,8,0,1,97100
pos,POS-C035948,O=C(NCc1cn(-c2ccc(F)cc2)nn1)c1cccs1,train,8,0,1,56534
pos,POS-C035950,O=C(NCc1cn(-c2cccnc2)nn1)c1cccc2ccccc12,train,5,0,1,240549
pos,POS-C035951,O=C(NCc1cn(-c2ccsc2)nn1)c1c(F)cccc1F,train,8,0,1,55357
pos,POS-C035953,O=C(NCc1cn(CCc2cc(Cl)ccc2Cl)nn1)C1CCNCC1,train,8,0,1,182048
pos,POS-C035954,O=C(NCc1cn(Cc2ccccc2Cl)nn1)c1cccs1,train,8,0,1,85400
pos,POS-C035955,O=C(NCc1cn2cc(Cl)ccc2n1)C1CC12CCNCC2,train,5,0,1,136895
pos,POS-C035956,O=C(NCc1cn2ccsc2n1)NC1CCC(O)CC1,train,8,0,1,49315
pos,POS-C035959,O=C(NCc1cncc(-c2ccco2)c1)c1cccc(Cl)c1,train,8,0,1,157344
pos,POS-C035960,O=C(NCc1cncc(-c2ccco2)c1)c1cccc2ccccc12,train,8,0,1,303631
pos,POS-C035961,O=C(NCc1cncc(-c2cccs2)c1)NC1CCCC1,train,8,0,1,139765
pos,POS-C035962,O=C(NCc1cncc(-c2ccoc2)c1)NC1CCOCC1,train,5,0,1,138549
pos,POS-C035963,O=C(NCc1cncc(-c2ccoc2)c1)c1cc2ccccc2o1,train,8,0,1,239496
pos,POS-C035964,O=C(NCc1cncc(-c2ccoc2)c1)c1ccc(Cl)s1,train,8,0,1,82273
pos,POS-C035965,O=C(NCc1cncc(N2CCCC2=O)c1)c1cncc(F)c1,train,16,0,2,123620
pos,POS-C035967,O=C(NCc1cnn2c1CCCC2)c1ccc(-n2cccc2)cc1,train,8,0,1,253744
pos,POS-C035969,O=C(NCc1cnn2ccccc12)NC1CCOC2(CCCC2)C1,train,10,0,1,476340
pos,POS-C035970,O=C(NCc1cnn2ccccc12)Nc1ccc2c(c1)OCO2,train,5,0,1,121556
pos,POS-C035971,O=C(NCc1cnn2ccccc12)c1ccc(-c2ccccc2)cc1,train,8,0,1,304268
pos,POS-C035972,O=C(NCc1coc2ccccc12)N1CCOC2(CCCOC2)C1,train,5,0,1,224783
pos,POS-C035974,O=C(NCc1csc(-c2ccccc2)n1)c1ccc(N2CCOCC2)nn1,train,8,0,1,250327
pos,POS-C035975,O=C(NCc1n[nH]c(=O)[nH]1)C1(c2cccc(Cl)c2)CCC1,train,5,0,1,63084
pos,POS-C035976,O=C(NCc1n[nH]c(=O)c2ccccc12)c1ccc2ccccc2c1,train,5,0,1,274798
pos,POS-C035979,O=C(NCc1nc(-c2ccco2)n[nH]1)[C@@H]1CCCO1,train,8,0,1,27034
pos,POS-C035981,O=C(NCc1nc(C2CC2)no1)NC1CCCC1,train,5,0,1,31579
pos,POS-C035982,O=C(NCc1nc(C2CCCCC2)cs1)OCc1ccccc1,train,8,0,1,475260
pos,POS-C035983,O=C(NCc1nc2c(c(=O)[nH]1)COCC2)C1(c2c(F)cccc2F)CCC1,train,5,0,1,478755
pos,POS-C035984,O=C(NCc1nc2ccccc2[nH]1)C1CC(=O)N(c2ccc(Cl)cc2)C1,train,8,0,1,532934
pos,POS-C035985,O=C(NCc1nc2ccccc2[nH]1)c1cc(-c2ccncc2)n[nH]1,train,8,0,1,160335
pos,POS-C035986,O=C(NCc1nc2ccccc2[nH]1)c1ccc2nc(C3CC3)cn2n1,train,5,0,1,205043
pos,POS-C035987,O=C(NCc1nc2ccccc2[nH]1)c1coc2ccccc12,train,8,0,1,157978
pos,POS-C035988,O=C(NCc1nc2ccccc2n1CC(=O)N1CCCCC1)c1ccco1,train,8,0,1,287797
pos,POS-C035994,O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1,train,5,0,1,541843
pos,POS-C035995,O=C(NCc1ncccn1)c1ccc2c(c1)CC(c1ccccc1)OC2=O,train,5,0,1,304289
pos,POS-C035996,O=C(NCc1nccn1C(F)F)NCC1(N2CCOCC2)CCCCC1,train,8,0,1,471643
pos,POS-C035997,O=C(NCc1nccn1CC(F)(F)F)N[C@@H]1c2ccccc2C[C@@H]1O,train,8,0,1,130420
pos,POS-C035999,O=C(NCc1nccnc1-c1cccs1)OCc1cccnc1,train,8,0,1,516127
pos,POS-C036000,O=C(NCc1nccnc1-c1cccs1)c1ccncc1F,train,5,0,1,82704
pos,POS-C036001,O=C(NCc1nccnc1-c1ccoc1)NCC1CCCO1,train,5,0,1,100790
pos,POS-C036002,O=C(NCc1nccnc1-c1ccoc1)c1ccc(Cl)s1,train,5,0,1,55249
pos,POS-C036003,O=C(NCc1nccnc1-c1ccsc1)Nc1ccc(C(F)(F)F)cc1,train,8,0,1,157876
pos,POS-C036004,O=C(NCc1nccnc1-c1ccsc1)OC1CCCC1,train,10,0,2,96320
pos,POS-C036005,O=C(NCc1nccnc1-c1ccsc1)c1cncc(F)c1,train,5,0,1,82680
pos,POS-C036006,O=C(NCc1nccs1)C1CCC(C(=O)NCc2nccs2)CC1,train,8,0,1,143536
pos,POS-C036007,O=C(NCc1nccs1)N1CCN(c2ncccn2)CC1,train,8,0,1,46251
pos,POS-C036008,O=C(NCc1nccs1)c1cc(Br)cnc1C1CC1,train,5,0,1,37706
pos,POS-C036009,O=C(NCc1ncn[nH]1)[C@@H]1C[C@H]1c1ccc(F)cc1,train,5,0,1,40189
pos,POS-C036010,O=C(NCc1nn(C2CCCC2)c(=O)c2ccccc12)c1c(F)cccc1Cl,train,8,0,1,306211
pos,POS-C036011,O=C(NCc1nn[nH]n1)c1cc(COc2c(Cl)cccc2Cl)on1,train,5,0,1,35826
pos,POS-C036013,O=C(NCc1nnc(-c2ccccc2)s1)N1CCC(N2CCCC2)C1,train,5,0,1,475885
pos,POS-C036015,O=C(NCc1nnc2ccc(N3CCCC3)nn12)c1ccncc1,train,8,0,1,132294
pos,POS-C036017,O=C(NCc1nnc2n1CCCC2)c1cc(-c2cccs2)[nH]n1,train,13,0,2,94522
pos,POS-C036018,O=C(NCc1nnc2n1CCCC2)c1ccc2ccccc2n1,train,8,0,1,523268
pos,POS-C036019,O=C(NCc1nncn1-c1ccccc1)C1CC12CCC2,train,8,0,1,135466
pos,POS-C036020,O=C(NCc1nnnn1-c1ccc(Cl)cc1)C(c1ccccc1)c1ccccc1,train,8,0,1,329010
pos,POS-C036021,O=C(NCc1nnnn1-c1ccc(F)cc1)NC1CCCCC1,train,5,0,1,102568
pos,POS-C036023,O=C(NCc1nnnn1-c1ccccc1)C1CCCCN1C(=O)c1ccccc1,train,5,0,1,314229
pos,POS-C036026,O=C(NCc1noc(-c2ccc(F)cc2)n1)C1CC1,train,5,0,1,38276
pos,POS-C036027,O=C(NCc1noc(C2CCCC2)n1)c1coc(C2CC2)n1,train,13,0,1,100628
pos,POS-C036031,O=C(NN1C(=O)c2cc(Br)ccc2NC1c1ccc2c(c1)OCO2)c1ccncc1,train,8,0,1,302693
pos,POS-C036032,O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CNS(=O)(=O)N1CCCC1,train,7,0,1,412356
pos,POS-C036033,O=C(NN=Cc1c(O)ccc2ccccc12)c1ccncc1,train,5,0,1,157994
pos,POS-C036034,O=C(NN=Cc1ccc2c3c(cccc13)CC2)c1cccnc1,train,8,0,1,240182
pos,POS-C036035,O=C(NN=Cc1cccc(Cl)c1)c1csc2ccccc12,train,5,0,1,116377
pos,POS-C036036,O=C(NNC(=O)C1C2CCCCC21)Nc1ccc(Cl)cc1,train,10,0,1,98269
pos,POS-C036037,O=C(NNC(=O)C1CCCCC1)Nc1ccc(Cl)c(Cl)c1,train,5,0,1,67987
pos,POS-C036038,O=C(NNC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O)[C@@H]1CCCNC1,train,5,0,1,52405
pos,POS-C036039,O=C(NNC(=O)c1ccc(Cl)cc1Cl)Nc1ccccc1,train,5,0,1,56032
pos,POS-C036040,O=C(NNC(=O)c1cncc(Br)c1)c1cccnc1,train,5,0,1,34912
pos,POS-C036041,O=C(NNC(=O)c1csc2c1CCCC2)Nc1cccc(Cl)c1,train,5,0,1,125685
pos,POS-C036042,O=C(NNC(=O)c1csc2ccccc12)Nc1cccc(Cl)c1,train,5,0,1,117087
pos,POS-C036043,O=C(NNC(=S)Nc1ccc(Cl)cc1)c1sc2ccccc2c1Cl,train,5,0,1,116254
pos,POS-C036044,O=C(NNC(=S)Nc1ccc(F)cc1)Nc1ccccc1,train,5,0,1,59465
pos,POS-C036045,O=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1,train,5,0,1,94642
pos,POS-C036046,O=C(NNC1=NC2(CCCC2)Cc2ccccc21)c1ccccc1,train,8,0,1,539016
pos,POS-C036049,O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2ccccn2)c1,train,8,0,1,198894
pos,POS-C036050,O=C(NNc1c2ccccc2nc2ccccc12)c1ccc(O)cc1,train,8,0,1,274769
pos,POS-C036051,O=C(NNc1cccc(Cl)n1)c1cn2cc(C(F)(F)F)cc(Cl)c2n1,train,5,0,1,80167
pos,POS-C036052,O=C(NNc1cccc(Cl)n1)c1cncc(Br)c1,train,5,0,1,19755
pos,POS-C036053,O=C(NNc1ccccc1)c1ccncc1,train,5,0,1,22635
pos,POS-C036054,O=C(NNc1ccccn1)c1cn2cc(Cl)cc(Cl)c2n1,train,8,0,1,54617
pos,POS-C036055,O=C(NNc1nc(-c2ccc(Cl)cc2)cs1)c1ccco1,train,5,0,1,55254
pos,POS-C036056,O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1,train,24,0,1,460709
pos,POS-C036058,O=C(NO)c1ccc(CN2CCCc3cc(Cl)ccc32)cc1,train,5,0,1,166134
pos,POS-C036059,O=C(NO)c1ccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)cc1,train,5,0,1,363083
pos,POS-C036060,O=C(NO)c1cccc(C(=O)NCCc2ccccc2)c1,train,5,0,1,127136
pos,POS-C036061,O=C(NO)c1cnc(N2C[C@@H]3C(NCc4ccc5cc(F)ccc5n4)[C@@H]3C2)nc1,train,8,0,1,482053
pos,POS-C036062,O=C(NO)c1cnc(NC2(c3cccc(F)c3)CCCCC2)nc1,train,5,0,1,174936
pos,POS-C036063,O=C(NO)c1cnc(NC2(c3ccccc3)CC2)nc1,train,5,0,1,509612
pos,POS-C036065,O=C(NOC1CCCCO1)C1CCCn2nccc21,train,8,0,1,50141
pos,POS-C036066,O=C(NOC1CCOCC1)C1CCCc2ccnn21,train,8,0,1,50213
pos,POS-C036067,O=C(NOCC(O)CO)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1F,train,5,0,1,118236
pos,POS-C036068,O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,train,5,0,1,158620
pos,POS-C036070,O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F,train,8,0,1,120705
pos,POS-C036071,O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,train,8,0,1,120397
pos,POS-C036076,O=C(NOCc1cccnc1)[C@]12CCC[C@H]1OCC2,train,5,0,1,71615
pos,POS-C036077,O=C(NOCc1cccnc1)c1cc(=O)[nH]c(C2CC2)n1,train,5,0,1,62025
pos,POS-C036078,O=C(NS(=O)(=O)C1CCC1)c1cnc(C2CC2)s1,train,5,0,1,15897
pos,POS-C036079,O=C(NS(=O)(=O)C1CCCCC1)c1cn(CC2CC2)nn1,train,5,0,1,51608
pos,POS-C036081,O=C(NS(=O)(=O)CC1CCCCO1)C1CCCC1,train,5,0,1,450777
pos,POS-C036083,O=C(NS(=O)(=O)Cc1cccc2cccnc12)C1CC1,train,5,0,1,61660
pos,POS-C036085,O=C(NS(=O)(=O)Cc1cccnc1)C1CCC2CC2C1,train,8,0,1,510574
pos,POS-C036087,O=C(NS(=O)(=O)c1ccc2c(c1)CCO2)C1CCN(C(=O)C2CC2)CC1,train,5,0,1,530899
pos,POS-C036090,O=C(N[C@@H](C(=O)O)c1ccccc1)c1cc(-c2ccccn2)nc2ccccc12,train,5,0,1,347958
pos,POS-C036092,O=C(N[C@@H](C1CC1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(F)cc4)cnc23)cs1,train,5,0,1,328254
pos,POS-C036093,O=C(N[C@@H](COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O,train,8,0,1,397524
pos,POS-C036094,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1,train,5,0,1,246523
pos,POS-C036095,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1cc2ccccc2o1,train,5,0,1,275521
pos,POS-C036096,O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccccc1,train,5,0,1,204161
pos,POS-C036097,O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1,train,8,0,1,378290
pos,POS-C036098,O=C(N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1,train,5,0,1,536414
pos,POS-C036099,O=C(N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1Cl)c1cccnc1,train,5,0,1,331075
pos,POS-C036100,O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1)c1ccccc1,train,8,0,1,377155
pos,POS-C036101,O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2)c1cccnc1,train,8,0,1,350035
pos,POS-C036102,O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2)c1cccnc1,train,8,0,1,330598
pos,POS-C036103,O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1,train,5,0,1,378285
pos,POS-C036104,O=C(N[C@@H](Cc1ccccc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1,train,8,0,1,378246
pos,POS-C036107,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1ccccc1,train,5,0,1,125129
pos,POS-C036108,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccnc1,train,5,0,1,456551
pos,POS-C036110,O=C(N[C@@H](Cc1cnc[nH]1)C(=O)O)OCc1ccccc1,train,8,0,1,64272
pos,POS-C036112,O=C(N[C@@H](c1ccccc1)[C@@H](O)C(=O)O)c1ccccc1,train,5,0,1,125229
pos,POS-C036113,O=C(N[C@@H](c1ccccc1)[C@H](O)c1ccccc1)[C@@H]1CCCN1,train,8,0,1,258985
pos,POS-C036115,O=C(N[C@@H]1CC(Cn2cc(Cl)cn2)C[C@H]1O)N1CCC1,train,5,0,1,49915
pos,POS-C036116,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)N1CCCc2ccccc21,train,8,0,1,265067
pos,POS-C036117,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1[nH]ncc1C1CCC1,train,8,0,1,191143
pos,POS-C036120,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cccc(-c2ccn[nH]2)c1,train,8,0,1,257160
pos,POS-C036121,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1ccnc2c1CCC2,train,8,0,1,225226
pos,POS-C036128,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,train,8,0,1,398016
pos,POS-C036131,O=C(N[C@@H]1[C@H]2Cc3ccccc3[C@H]21)C1CC(C2CC2)=NO1,train,5,0,1,171364
pos,POS-C036132,O=C(N[C@H](C(=O)O)c1ccccc1)c1cc2ccccc2[nH]1,train,5,0,1,159613
pos,POS-C036133,O=C(N[C@H](CO)C(=O)NCc1ccccc1)OCc1ccccc1,train,5,0,1,217920
pos,POS-C036134,O=C(N[C@H](CO)Cc1ccccc1)C(c1ccccc1)n1cnnn1,train,5,0,1,215020
pos,POS-C036135,O=C(N[C@H](CO)Cc1ccccc1)C1CC(=O)N(c2n[nH]c3ccccc23)C1,train,8,0,1,313820
pos,POS-C036136,O=C(N[C@H](CO)Cc1ccccc1)c1cc(-c2ccccn2)nc2ccccc12,train,5,0,1,363034
pos,POS-C036137,O=C(N[C@H](CO)Cc1ccccc1)c1cc(-c2ccncc2)nc2ccccc12,train,5,0,1,363029
pos,POS-C036138,O=C(N[C@H](COC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1,train,8,0,1,410345
pos,POS-C036139,O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1,train,8,0,1,554804
pos,POS-C036140,O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccccn1)C1COc2ccccc2O1,train,8,0,1,350048
pos,POS-C036142,O=C(N[C@H]1CC=CC[C@H]1C(=O)O)[C@@H]1CC[C@H]2C[C@@H]1CO2,train,5,0,1,109484
pos,POS-C036145,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,train,6,0,1,408171
pos,POS-C036146,O=C(N[C@H]1CCNC1)OCc1ccccc1,train,5,0,1,29252
pos,POS-C036147,O=C(N[C@H]1CCc2cc(F)cc(F)c2NC1=O)c1n[nH]c(Cc2ccccc2)n1,train,5,0,1,276346
pos,POS-C036148,O=C(N[C@H]1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O,train,5,0,1,96315
pos,POS-C036149,O=C(N[C@H]1CN2CCC1CC2)c1cc2cccc(Cl)c2s1,train,6,0,1,129654
pos,POS-C036150,O=C(N[C@H]1CN2CCC1CC2)c1ccc(Cl)cc1,train,5,0,1,510212
pos,POS-C036151,O=C(N[C@H]1COC[C@H]1NC(=O)C1CCC=CCC1)C1CCC=CCC1,train,8,0,1,300910
pos,POS-C036153,O=C(N[C@H]1C[C@@H]1c1cccnc1)C1CCN(C(=O)CCc2ccccc2)CC1,train,8,0,1,492843
pos,POS-C036154,O=C(N[C@H]1C[C@@H]1c1ccsc1)N1CCC(OC2CCC2)CC1,train,8,0,1,192341
pos,POS-C036155,O=C(N[C@H]1C[C@@H]2C[C@H]1N(C(=O)NCc1cccc(F)c1)C2)c1cccs1,train,5,0,1,251921
pos,POS-C036157,O=C(Nc1[nH]ncc1-c1ccccc1)[C@H]1C[C@H]2C=C[C@@H]1CC2,train,8,0,1,213402
pos,POS-C036158,O=C(Nc1c(C(=O)N2CCCCCC2)cnn1-c1ccccc1)c1cccc(F)c1,train,5,0,1,352147
pos,POS-C036160,O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,train,10,0,1,158523
pos,POS-C036161,O=C(Nc1c(F)cccc1F)C(c1ccccc1)c1ccccc1,train,8,0,1,274480
pos,POS-C036163,O=C(Nc1c(F)cccc1F)c1cnc2n(c1=O)CCS2,train,5,0,1,54810
pos,POS-C036165,O=C(Nc1c2c(nn1-c1cccc(Cl)c1)CSC2)c1ccco1,train,5,0,1,117092
pos,POS-C036166,O=C(Nc1cc(-c2cccc(CN3CCOCC3)c2)ccc1N1CCOCC1)c1c[nH]c(=O)cc1C(F)(F)F,train,6,0,1,398589
pos,POS-C036168,O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1,train,8,0,1,328420
pos,POS-C036169,O=C(Nc1cc(-c2ccccc2)on1)C1CCCOC1,train,5,0,1,513348
pos,POS-C036170,O=C(Nc1cc(-c2ccccn2)no1)c1ccc2c(c1)OCO2,train,8,0,1,116661
pos,POS-C036171,O=C(Nc1cc(-c2ccccn2)no1)c1ccc2ccccc2n1,train,5,0,1,198509
pos,POS-C036172,O=C(Nc1cc(-c2ccccn2)no1)c1ccccc1Br,train,8,0,1,80895
pos,POS-C036173,O=C(Nc1cc(-c2ccccn2)no1)c1nccc2ccccc12,train,5,0,1,198514
pos,POS-C036174,O=C(Nc1cc(-c2cccs2)on1)N1CCC(O)CC1,train,5,0,1,43596
pos,POS-C036175,O=C(Nc1cc(-c2ccncc2)[nH]n1)c1ccc(Cn2cccn2)cc1,train,8,0,1,242196
pos,POS-C036176,O=C(Nc1cc(-c2ccsc2)no1)C1(c2ccccc2)CC1,train,8,0,1,465861
pos,POS-C036177,O=C(Nc1cc(=O)oc2ccccc12)c1ccc(Cl)cc1Cl,train,5,0,1,155503
pos,POS-C036179,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Br)cc1-c1nn[nH]n1,train,5,0,1,155474
pos,POS-C036180,O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O,train,5,0,1,515503
pos,POS-C036181,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)c1ccco1,train,8,0,1,123090
pos,POS-C036182,O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccncc1,train,8,0,1,209328
pos,POS-C036183,O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1)c1ccc(-c2ccncc2)o1,train,15,0,1,391114
pos,POS-C036185,O=C(Nc1cc(C2CC2)[nH]n1)c1ccc(=O)n(-c2ccc(F)cc2)n1,train,5,0,1,465805
pos,POS-C036186,O=C(Nc1cc(C2CC2)nn1-c1ccccc1)NC(Cn1ccccc1=O)c1ccccc1,train,8,0,1,384683
pos,POS-C036187,O=C(Nc1cc(C2CCCC2)[nH]n1)C1CC(=O)N(c2ccccc2)C1,train,8,0,1,259929
pos,POS-C036189,O=C(Nc1cc(C2CCCC2)[nH]n1)c1ccc(OCC(F)F)nc1,train,8,0,1,133844
pos,POS-C036191,O=C(Nc1cc(Cl)cc(Cl)c1)c1ccc2c(c1)OCCO2,train,5,0,1,82113
pos,POS-C036193,O=C(Nc1cc(Cl)ccc1C(F)(F)F)c1ccncc1,train,5,0,1,453022
pos,POS-C036194,O=C(Nc1cc(Cl)ccc1Cl)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2,train,5,0,1,166025
pos,POS-C036196,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)C1CCCCC1,train,8,0,1,230231
pos,POS-C036198,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)c1cccs1,train,8,0,1,516693
pos,POS-C036199,O=C(Nc1cc(Cl)ccc1OCc1ccccc1)C1CC1,train,5,0,1,163647
pos,POS-C036200,O=C(Nc1cc(Cl)ccc1OCc1ccccc1)c1ccco1,train,5,0,1,199897
pos,POS-C036201,O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,train,10,0,1,507986
pos,POS-C036202,O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1,train,8,0,1,115613
pos,POS-C036203,O=C(Nc1cc(F)cc(F)c1)C1CCCN(c2ccnc(-c3ccc(F)cc3)n2)C1,train,6,0,1,330159
pos,POS-C036205,O=C(Nc1cc(F)cc(N2CCOCC2)c1)N1CCC(C2CCCN2)CC1,train,5,0,1,299925
pos,POS-C036206,O=C(Nc1cc(F)ccc1F)N1CCCC(N2CCCC2)C1,train,8,0,1,463492
pos,POS-C036208,O=C(Nc1cc(F)ccc1OCC1CC1)N1CCC(C2CCOC2)C1,train,8,0,1,266605
pos,POS-C036209,O=C(Nc1cc(N2CCCCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1,train,5,0,1,472668
pos,POS-C036210,O=C(Nc1cc(O)cc(C(=O)O)c1)Nc1ccc2ccccc2c1,train,8,0,1,200413
pos,POS-C036211,O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1,train,8,0,1,383414
pos,POS-C036212,O=C(Nc1cc2c(cc1Cl)OCCO2)c1ccccc1F,train,5,0,1,455896
pos,POS-C036213,O=C(Nc1cc2c(cc1Cl)OCO2)c1coc(C2CCOCC2)n1,train,5,0,1,122578
pos,POS-C036215,O=C(Nc1cc2cc[nH]c2cn1)c1ccccc1,train,8,0,1,56590
pos,POS-C036216,O=C(Nc1cc2ccccc2nn1)N1C2CCC1CC(CCF)C2,train,8,0,1,530319
pos,POS-C036217,O=C(Nc1cc2n(n1)CCC2)c1cccc(NC(=O)C2CCCCC2)c1,train,8,0,1,293134
pos,POS-C036219,O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1cccnc1,train,6,0,1,198341
pos,POS-C036220,O=C(Nc1ccc(-c2cc3ccccc3o2)cc1)c1ccco1,train,5,0,1,532380
pos,POS-C036221,O=C(Nc1ccc(-c2ccc(N3CCCC3)nn2)cc1)c1ccc(F)cc1F,train,5,0,1,305006
pos,POS-C036222,O=C(Nc1ccc(-c2ccccc2)nn1)N1CCC(N2CCCC2)C1,train,5,0,1,262759
pos,POS-C036223,O=C(Nc1ccc(-c2ccn[nH]2)cc1)c1ccc(Br)cc1,train,8,0,1,116810
pos,POS-C036224,O=C(Nc1ccc(-c2ccn[nH]2)cc1)c1nccc(C(F)(F)F)n1,train,5,0,1,81129
pos,POS-C036225,O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@@H]1CCCN1,train,5,0,1,379140
pos,POS-C036227,O=C(Nc1ccc(-c2cn3ccsc3n2)cc1)C1CCCCC1,train,5,0,1,214252
pos,POS-C036228,O=C(Nc1ccc(-c2cnc[nH]2)cc1)C1CCN(c2cnccn2)CC1,train,8,0,1,254381
pos,POS-C036229,O=C(Nc1ccc(-c2nc3ccccc3o2)c(O)c1)c1ccco1,train,6,0,1,198433
pos,POS-C036230,O=C(Nc1ccc(-c2nc3ccccc3s2)c(O)c1)c1cccnc1,train,5,0,1,532365
pos,POS-C036232,O=C(Nc1ccc(-c2nc3ccncc3[nH]2)cc1)c1cc(Cl)cs1,train,6,0,1,156046
pos,POS-C036233,O=C(Nc1ccc(-c2nc3ccncc3[nH]2)cc1)c1csc(Cl)c1,train,6,0,1,156052
pos,POS-C036236,O=C(Nc1ccc(-c2noc(C(F)F)n2)cc1)N1CCCCO1,train,5,0,1,60760
pos,POS-C036237,O=C(Nc1ccc(-n2ccc(=O)[nH]2)cc1)N1CCCCCC1,train,8,0,1,519220
pos,POS-C036238,O=C(Nc1ccc(-n2ccnc2)cc1)c1ccc(-n2cnnc2)cc1,train,8,0,1,200970
pos,POS-C036239,O=C(Nc1ccc(-n2cnnn2)cc1)N1CCCC(OCC(F)(F)F)C1,train,5,0,1,95615
pos,POS-C036241,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1)c1ccncc1F,train,4,0,1,155710
pos,POS-C036242,O=C(Nc1ccc(-n2nccn2)nc1)N1CCC(c2cccnc2)CC1,train,8,0,1,529836
pos,POS-C036243,O=C(Nc1ccc(=O)n(Cc2cccc(F)c2)c1)C1CCCOC1,train,5,0,1,473614
pos,POS-C036244,O=C(Nc1ccc(=O)n(Cc2ccccc2Cl)c1)C1CCS(=O)(=O)C1,train,5,0,1,522906
pos,POS-C036245,O=C(Nc1ccc(Br)c2cccnc12)c1cccs1,train,5,0,1,80395
pos,POS-C036246,O=C(Nc1ccc(Br)cc1)C1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1,train,5,0,1,544732
pos,POS-C036247,O=C(Nc1ccc(Br)cc1)c1cc2c(s1)CCCC2,train,5,0,1,86721
pos,POS-C036248,O=C(Nc1ccc(Br)cn1)c1ccc2c(c1)OCCO2,train,8,0,1,508800
pos,POS-C036249,O=C(Nc1ccc(Br)cn1)c1ccc2ccccc2c1,train,5,0,1,116166
pos,POS-C036253,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)N1CCC(OCCO)CC1,train,8,0,1,326414
pos,POS-C036255,O=C(Nc1ccc(C(=O)N2CCOCC2)cc1)c1cccs1,train,5,0,1,127360
pos,POS-C036257,O=C(Nc1ccc(C(=O)OCC2CCCN3CCCCC23)cc1)c1ccccc1,train,8,0,1,368772
pos,POS-C036258,O=C(Nc1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3ccco3)nn2)CC1,train,8,0,1,277525
pos,POS-C036260,O=C(Nc1ccc(C(F)(F)F)cc1)c1cn2c(n1)CCCC2,train,8,0,1,87446
pos,POS-C036261,O=C(Nc1ccc(C(F)(F)F)cn1)N1CCN(c2ncccc2C(F)(F)F)CC1,train,5,0,1,161841
pos,POS-C036262,O=C(Nc1ccc(C(F)(F)F)nc1)N1CCS(=O)(=O)CC1,train,5,0,1,504253
pos,POS-C036263,O=C(Nc1ccc(C(F)(F)F)nc1)NC1(CO)CCCC1,train,8,0,1,45112
pos,POS-C036264,O=C(Nc1ccc(C(F)(F)F)nc1)c1coc(C2CCOCC2)n1,train,8,0,1,456515
pos,POS-C036265,O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(Cl)c1,train,3,0,1,383760
pos,POS-C036268,O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)c1ccc(F)cc1Cl,train,5,0,1,244784
pos,POS-C036269,O=C(Nc1ccc(CN2CCCC2=O)cc1)C1CC(=O)N(c2ccccc2F)C1,train,8,0,1,333673
pos,POS-C036270,O=C(Nc1ccc(CN2CCCCC2)cc1)c1cccnc1Cl,train,8,0,1,529969
pos,POS-C036272,O=C(Nc1ccc(CN2CCOCC2)cc1)c1cccc2c(Br)cccc12,train,4,0,1,544927
pos,POS-C036273,O=C(Nc1ccc(CNC(=O)c2ccccc2OCC2CC2)cc1)c1ccncc1,train,8,0,1,364619
pos,POS-C036276,O=C(Nc1ccc(Cl)c(-c2nc3ccccc3[nH]2)c1)c1ccco1,train,5,0,1,198318
pos,POS-C036278,O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc(OCc2ccccc2)cc1,train,8,0,1,303372
pos,POS-C036279,O=C(Nc1ccc(Cl)c(C(=O)O)c1)c1ccc2c(c1)OCO2,train,5,0,1,81067
pos,POS-C036280,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCCCC1,train,8,0,1,65194
pos,POS-C036281,O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(O)cc1F,train,5,0,1,80548
pos,POS-C036282,O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(N2C(=O)C3C4CCC(C4)C3C2=O)CC1,train,5,0,1,490234
pos,POS-C036284,O=C(Nc1ccc(Cl)c(F)c1)c1cc2c(nn1)CCCC2,train,5,0,1,85143
pos,POS-C036288,O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1,train,5,0,1,349591
pos,POS-C036290,O=C(Nc1ccc(Cl)cc1)N1CCC(Oc2ccncn2)C1,train,5,0,1,89545
pos,POS-C036291,O=C(Nc1ccc(Cl)cc1)N1CCC(c2ccccc2)C1,train,8,0,1,467401
pos,POS-C036293,O=C(Nc1ccc(Cl)cc1)NC1(C(=O)O)CC1,train,5,0,1,11240
pos,POS-C036294,O=C(Nc1ccc(Cl)cc1)NC1CCCc2ccccc21,train,8,0,1,467375
pos,POS-C036295,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,train,5,0,1,54682
pos,POS-C036296,O=C(Nc1ccc(Cl)cc1)Nc1ccc(N2CCCC2=O)cc1,train,5,0,1,163406
pos,POS-C036297,O=C(Nc1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,train,2,0,1,239842
pos,POS-C036302,O=C(Nc1ccc(Cl)cc1)c1cnn2c1NCCC2C(F)(F)F,train,5,0,1,453428
pos,POS-C036303,O=C(Nc1ccc(Cl)cc1C(=O)NCc1ccco1)c1ccco1,train,5,0,1,157422
pos,POS-C036304,O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Br)cn1)c1ccco1,train,8,0,1,521468
pos,POS-C036305,O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1O,train,8,0,1,328027
pos,POS-C036308,O=C(Nc1ccc(Cl)cn1)C(Cc1ccccc1)n1cccc1,train,8,0,1,203114
pos,POS-C036309,O=C(Nc1ccc(Cl)cn1)c1cc(=O)c2ccccc2o1,train,5,0,1,115575
pos,POS-C036310,O=C(Nc1ccc(Cl)cn1)c1ccc2c3c(cccc13)CC2,train,8,0,1,198756
pos,POS-C036312,O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1,train,10,0,1,450832
pos,POS-C036315,O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1,train,8,0,1,115659
pos,POS-C036317,O=C(Nc1ccc(F)c(F)c1)c1ccc2nnc(C3CC3)n2n1,train,8,0,1,455927
pos,POS-C036319,O=C(Nc1ccc(F)c(NC(=O)C2CCCCC2)c1)C1CCN(c2ccc3nnnn3n2)CC1,train,8,0,1,356814
pos,POS-C036320,O=C(Nc1ccc(F)cc1)N1CCC(Oc2ccccn2)C1,train,5,0,1,126507
pos,POS-C036321,O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,train,5,0,1,472455
pos,POS-C036322,O=C(Nc1ccc(F)cc1)NC1CCN(C(=O)N2CCc3ccccc32)C1,train,5,0,1,284580
pos,POS-C036323,O=C(Nc1ccc(F)cc1)c1cnc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1,train,5,0,1,239076
pos,POS-C036324,O=C(Nc1ccc(F)cc1F)C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,train,8,0,1,347548
pos,POS-C036328,O=C(Nc1ccc(F)nc1)N1CC2CCCC(C2)C1,train,8,0,1,71222
pos,POS-C036329,O=C(Nc1ccc(I)cc1)N1CCC(n2c(=O)[nH]c3c(Br)cccc32)CC1,train,8,0,1,244620
pos,POS-C036330,O=C(Nc1ccc(I)cc1F)NC1CC1,train,4,0,1,180
pos,POS-C036333,O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(Cl)c(Cl)c1,train,4,0,1,158578
pos,POS-C036334,O=C(Nc1ccc(N2CCCCC2)nc1)N1CCOCC(F)(F)C1,train,5,0,1,147895
pos,POS-C036335,O=C(Nc1ccc(N2CCCCC2=O)cc1)Oc1ccccc1,train,5,0,1,210411
pos,POS-C036336,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccc(-c2ccccc2)cc1,train,5,0,1,351007
pos,POS-C036337,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccccc1C(F)(F)F,train,5,0,1,528638
pos,POS-C036338,O=C(Nc1ccc(N2CCCCS2(=O)=O)cc1)c1ccco1,train,5,0,1,93823
pos,POS-C036339,O=C(Nc1ccc(N2CCN(C3CCCC3)C2=O)nc1)c1cc(F)cc(F)c1,train,8,0,1,281665
pos,POS-C036342,O=C(Nc1ccc(NC(=O)C2CCCCC2)cc1)C1CCCCC1,train,5,0,1,540553
pos,POS-C036343,O=C(Nc1ccc(NC(=O)c2cccnc2)cc1)c1ccccc1,train,8,0,1,240318
pos,POS-C036344,O=C(Nc1ccc(NC(=O)c2ccco2)c(Cl)c1)c1cccnc1,train,8,0,1,156518
pos,POS-C036345,O=C(Nc1ccc(NC(=O)c2cccs2)cc1)c1ccco1,train,8,0,1,117564
pos,POS-C036347,O=C(Nc1ccc(NCc2ccc(Cl)cc2)cc1)c1ccco1,train,8,0,1,527465
pos,POS-C036348,O=C(Nc1ccc(Nc2ccccc2)cc1)NC1CCCCC1,train,8,0,1,261772
pos,POS-C036349,O=C(Nc1ccc(Nc2ncccn2)cc1)c1cn[nH]c1-c1ccco1,train,8,0,1,200994
pos,POS-C036350,O=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(NC(=O)c2ccco2)c1,train,8,0,1,239525
pos,POS-C036353,O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CC[C@@H](O)C2)c(-c2ccn[nH]2)c1,train,24,0,1,537487
pos,POS-C036354,O=C(Nc1ccc(OC(F)F)cc1)C1CCCC1,train,5,0,1,43051
pos,POS-C036356,O=C(Nc1ccc(OC(F)F)cc1)c1cc2c(nn1)CCC2,train,8,0,1,85447
pos,POS-C036358,O=C(Nc1ccc(OC2CCCC2)nc1)N1CCC(N2CCCC2)C1,train,5,0,1,536722
pos,POS-C036359,O=C(Nc1ccc(OCC2CCCO2)cc1)NC1CCCCC1,train,8,0,1,477187
pos,POS-C036360,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccc(C(F)(F)F)c1,train,8,0,1,245441
pos,POS-C036365,O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1C(=O)O,train,5,0,1,274126
pos,POS-C036366,O=C(Nc1ccc(Oc2cnccn2)cc1)C1CCCC1,train,8,0,1,130842
pos,POS-C036367,O=C(Nc1ccc(S(=O)(=O)F)cc1)c1ccncc1,train,7,0,1,35247
pos,POS-C036368,O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)C(c1ccccc1)c1ccccc1,train,8,0,1,398042
pos,POS-C036369,O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)C1CC1,train,5,0,1,127365
pos,POS-C036370,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(c1ccccc1)c1ccccc1,train,18,0,1,348627
pos,POS-C036371,O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CC1,train,8,0,1,40508
pos,POS-C036372,O=C(Nc1ccc(SC(F)F)cc1)c1cc2n(n1)CCCC2O,train,5,0,1,89651
pos,POS-C036373,O=C(Nc1ccc(SCCCC(=O)N2CCC(Cc3ccccc3)CC2)nn1)C1CC1,train,5,0,1,370297
pos,POS-C036374,O=C(Nc1ccc(SCCCC(=O)N2CCN(c3ccccc3F)CC2)nn1)C1CC1,train,5,0,1,340673
pos,POS-C036375,O=C(Nc1ccc(SCCN2CCCC2)nn1)c1cccc(F)c1,train,8,0,1,175093
pos,POS-C036376,O=C(Nc1ccc(SCc2ccc(F)cc2)nn1)C1CC1,train,5,0,1,87738
pos,POS-C036378,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccc(Br)o1,train,5,0,1,34494
pos,POS-C036379,O=C(Nc1ccc2[nH]c(=O)[nH]c2c1)c1ccncc1Cl,train,5,0,1,54784
pos,POS-C036380,O=C(Nc1ccc2[nH]ccc2c1)c1ccccc1,train,8,0,1,83912
pos,POS-C036381,O=C(Nc1ccc2[nH]nc(-c3ccc4[nH]ccc4c3)c2c1)c1c(Cl)cccc1Cl,train,5,0,1,327945
pos,POS-C036385,O=C(Nc1ccc2c(=O)c3cccc(Cl)c3oc2c1)c1cccc(F)c1,train,5,0,1,273469
pos,POS-C036386,O=C(Nc1ccc2c(=O)c3ccccc3oc2c1)c1cccs1,train,4,0,1,198211
pos,POS-C036387,O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,train,9,0,1,303718
pos,POS-C036389,O=C(Nc1ccc2c(c1)C(=O)NCC2)c1ccc(CN2CCCC2=O)cc1,train,8,0,1,311194
pos,POS-C036390,O=C(Nc1ccc2c(c1)C(=O)NCCO2)c1cccc(Cl)c1,train,8,0,1,461179
pos,POS-C036391,O=C(Nc1ccc2c(c1)CCC(=O)N2Cc1ccccc1)C1CCCCC1,train,8,0,1,355803
pos,POS-C036392,O=C(Nc1ccc2c(c1)CCC2)c1ccc(Br)o1,train,5,0,1,57035
pos,POS-C036396,O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1cccs1,train,5,0,1,210034
pos,POS-C036397,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccccc1)CC2)NC1CCCCC1,train,5,0,1,492877
pos,POS-C036399,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)c1ccc(OC(F)(F)F)cc1,train,8,0,1,488968
pos,POS-C036403,O=C(Nc1ccc2c(c1)N(C(=O)C1CCCO1)CC2)C1CC1,train,13,0,2,179827
pos,POS-C036404,O=C(Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2)c1ccc2c(c1)OCO2,train,8,0,1,329420
pos,POS-C036405,O=C(Nc1ccc2c(c1)N(C(=O)c1ccco1)CCC2)c1ccccc1Br,train,5,0,1,303862
pos,POS-C036408,O=C(Nc1ccc2c(c1)OCCCO2)Nc1cn[nH]c1-c1nccs1,train,5,0,1,124830
pos,POS-C036411,O=C(Nc1ccc2c(c1)OCCO2)c1cc2c(nn1)CCOC2,train,5,0,1,124431
pos,POS-C036412,O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,train,8,0,1,546792
pos,POS-C036413,O=C(Nc1ccc2c(c1)OCCO2)c1cccc2c(Cl)cccc12,train,5,0,1,239204
pos,POS-C036416,O=C(Nc1ccc2c(c1)OCO2)C1(c2ccccc2)CCOCC1,train,5,0,1,250963
pos,POS-C036418,O=C(Nc1ccc2c(c1)OCO2)N1CC(n2cc(C3CC3)nn2)C1,train,8,0,1,132029
pos,POS-C036421,O=C(Nc1ccc2c(c1)OCO2)Nc1ccc2nc3n(c(=O)c2c1)CCCC3,train,8,0,1,278410
pos,POS-C036422,O=C(Nc1ccc2c(c1)OCO2)c1cc(-c2ccccc2)on1,train,5,0,1,156951
pos,POS-C036423,O=C(Nc1ccc2c(c1)OCO2)c1cc(N2CCOCC2)ncn1,train,5,0,1,128515
pos,POS-C036424,O=C(Nc1ccc2c(n1)CCC2)N1CC(O)CC1c1ccc(F)c(F)c1,train,8,0,1,248533
pos,POS-C036425,O=C(Nc1ccc2c(n1)CCC2)NC(c1ccccn1)C1CC1,train,8,0,1,218308
pos,POS-C036426,O=C(Nc1ccc2c3c(cccc13)CC2)c1cc2ccccc2o1,train,8,0,1,303094
pos,POS-C036427,O=C(Nc1ccc2c3c(cccc13)CC2)c1cccnc1Cl,train,5,0,1,198769
pos,POS-C036429,O=C(Nc1ccc2cn[nH]c2c1)c1cnn2cccnc12,train,5,0,1,55778
pos,POS-C036431,O=C(Nc1ccc2nc(-c3cccc(F)c3)[nH]c2c1)C1CCN(c2ccc3nncn3n2)CC1,train,8,0,1,493560
pos,POS-C036433,O=C(Nc1ccc2nc(-c3ccco3)[nH]c2c1)c1cccn2ccnc12,train,8,0,1,239002
pos,POS-C036435,O=C(Nc1ccc2ncccc2c1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,train,5,0,1,495510
pos,POS-C036436,O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1,train,12,0,2,239547
pos,POS-C036438,O=C(Nc1ccc2ncsc2c1)C1COc2ccccc2O1,train,5,0,1,117572
pos,POS-C036440,O=C(Nc1ccc2nn(-c3ccccc3)nc2c1)c1cccs1,train,5,0,1,157058
pos,POS-C036441,O=C(Nc1cccc(-c2ccc(N3CCOCC3)nn2)c1)c1cccc(C(F)(F)F)c1,train,5,0,1,330190
pos,POS-C036442,O=C(Nc1cccc(-c2ccc3c(c2)OCCO3)n1)c1cnccn1,train,8,0,1,200727
pos,POS-C036443,O=C(Nc1cccc(-c2ccc3nnc(-c4ccncc4)n3n2)c1)c1c(F)cccc1F,train,5,0,1,491465
pos,POS-C036445,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ccc(N2CCCC2)nc1,train,8,0,1,250037
pos,POS-C036446,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1n[nH]c2c1CCC2,train,8,0,1,124672
pos,POS-C036449,O=C(Nc1cccc(-c2nc(-c3cccnc3)no2)c1)c1ccc(F)cc1,train,7,0,1,273765
pos,POS-C036450,O=C(Nc1cccc(-c2nc3ncccc3o2)c1)c1ccco1,train,6,0,1,156195
pos,POS-C036452,O=C(Nc1cccc(-c2noc(C3CCCO3)n2)c1)C1CC1,train,5,0,1,130961
pos,POS-C036453,O=C(Nc1cccc(Br)c1)N1CCN(Cc2nc3cccnc3n2-c2ccccc2)CC1,train,5,0,1,364257
pos,POS-C036454,O=C(Nc1cccc(Br)c1)c1ccc(-n2ccnc2)nn1,train,8,0,1,55097
pos,POS-C036455,O=C(Nc1cccc(Br)c1)c1ccc2c(c1)OCO2,train,5,0,1,55126
pos,POS-C036456,O=C(Nc1cccc(C(=O)N2CCC(c3c[nH]c4ncccc34)CC2)c1)C1Cc2ccccc2O1,train,8,0,1,398086
pos,POS-C036458,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)NC1CCCCC1,train,8,0,1,270205
pos,POS-C036462,O=C(Nc1cccc(C(=O)NC2CCCCC2)c1)c1cccnc1,train,8,0,1,256009
pos,POS-C036463,O=C(Nc1cccc(C(=O)O)c1)NC1CC1,train,5,0,1,13324
pos,POS-C036465,O=C(Nc1cccc(C(F)(F)F)c1)Nc1cccn2ncnc12,train,8,0,1,55399
pos,POS-C036466,O=C(Nc1cccc(C(F)(F)F)c1)OCCc1ccccn1,train,18,0,1,85629
pos,POS-C036467,O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12,train,8,0,1,347615
pos,POS-C036468,O=C(Nc1cccc(C2OCCCO2)c1)C1(c2ccccc2)CC1,train,8,0,1,285722
pos,POS-C036469,O=C(Nc1cccc(CCc2ccccn2)c1)NC1CCCCC1,train,8,0,1,294653
pos,POS-C036470,O=C(Nc1cccc(Cc2nn[nH]n2)c1)C1CCCC(F)(F)C1,train,5,0,1,95523
pos,POS-C036472,O=C(Nc1cccc(Cl)c1)N1CC(n2cnc3ccccc32)C1,train,8,0,1,161401
pos,POS-C036473,O=C(Nc1cccc(Cl)c1)N1CCC(c2ccsc2)C1,train,5,0,1,89395
pos,POS-C036474,O=C(Nc1cccc(Cl)c1)NC1(c2nn[nH]n2)CCC1,train,5,0,1,25128
pos,POS-C036476,O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1,train,8,0,1,201594
pos,POS-C036477,O=C(Nc1cccc(Cl)c1)c1ccccn1,train,8,0,1,34989
pos,POS-C036478,O=C(Nc1cccc(Cl)c1)c1ccnn1C1CCOCC1,train,5,0,1,92060
pos,POS-C036481,O=C(Nc1cccc(Cn2cccn2)c1)N1C2CCC1COC2,train,8,0,1,180863
pos,POS-C036482,O=C(Nc1cccc(Cn2cccnc2=O)c1)C1CCCC(F)(F)C1,train,8,0,1,212795
pos,POS-C036483,O=C(Nc1cccc(Cn2ccnc2)c1)N1C2CCC1CC2,train,8,0,1,180715
pos,POS-C036486,O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)c1ccc2cncn2c1,train,8,0,1,303813
pos,POS-C036487,O=C(Nc1cccc(F)c1)C1CCN(C(=O)Cn2c(=O)[nH]c3ccccc32)CC1,train,5,0,1,310724
pos,POS-C036488,O=C(Nc1cccc(F)c1)N1CCC(C(O)C(F)(F)F)CC1,train,5,0,1,65954
pos,POS-C036489,O=C(Nc1cccc(F)c1)NC1CCCN(c2ccccc2)C1=O,train,5,0,1,209507
pos,POS-C036491,O=C(Nc1cccc(N2CCCCC2=O)c1)Nc1ccccc1Cl,train,13,0,2,208798
pos,POS-C036492,O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccc(Br)o1,train,5,0,1,122357
pos,POS-C036493,O=C(Nc1cccc(N2CCCS2(=O)=O)c1)c1ccc(Br)o1,train,5,0,1,58609
pos,POS-C036494,O=C(Nc1cccc(NC(=O)C2C3CC4OC(=O)C2C4C3)c1)c1ccccc1,train,5,0,1,331696
pos,POS-C036495,O=C(Nc1cccc(NC(=O)c2ccc3c(c2)OCO3)n1)c1ccc2c(c1)OCO2,train,8,0,1,303013
pos,POS-C036496,O=C(Nc1cccc(NC(=O)c2ccccc2)n1)c1ccccc1,train,8,0,1,240290
pos,POS-C036497,O=C(Nc1cccc(NC(=O)c2cccs2)n1)c1cccs1,train,8,0,1,455943
pos,POS-C036499,O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1,train,5,0,1,305117
pos,POS-C036500,O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1,train,6,0,1,305122
pos,POS-C036501,O=C(Nc1cccc(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1)c1ccco1,train,5,0,1,349643
pos,POS-C036503,O=C(Nc1cccc(OC(F)F)c1)c1ccc2nccn2n1,train,8,0,1,55341
pos,POS-C036504,O=C(Nc1cccc(OC(F)F)c1)c1ncnc2c1CCCC2,train,8,0,1,461779
pos,POS-C036506,O=C(Nc1cccc(OCc2cn3ccccc3n2)c1)C1CCCC1,train,9,0,1,284822
pos,POS-C036507,O=C(Nc1cccc(OCc2cscn2)c1)C1CCCC1,train,5,0,1,134578
pos,POS-C036508,O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,train,5,0,1,256588
pos,POS-C036509,O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1,train,26,0,1,391052
pos,POS-C036511,O=C(Nc1cccc2c1OCCO2)NC1[C@H]2CNC[C@@H]12,train,5,0,1,68958
pos,POS-C036512,O=C(Nc1cccc2ccccc12)NC1CCNC1,train,8,0,1,458273
pos,POS-C036513,O=C(Nc1cccc2cccnc12)c1ccc(Br)o1,train,8,0,1,80368
pos,POS-C036514,O=C(Nc1cccc2cccnc12)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1,train,5,0,1,373448
pos,POS-C036516,O=C(Nc1cccc2cccnc12)c1cnn2c1CCCC2,train,8,0,1,165034
pos,POS-C036517,O=C(Nc1cccc2ncccc12)c1ccc(-n2cccn2)nc1,train,7,0,1,527203
pos,POS-C036522,O=C(Nc1cccc2ncccc12)c1ncnc2c1CCCC2,train,8,0,1,528078
pos,POS-C036523,O=C(Nc1cccc2nsnc12)C1CCN(S(=O)(=O)N2CCOCC2)CC1,train,5,0,1,146887
pos,POS-C036525,O=C(Nc1ccccc1)C12CC1/C(=N\O)c1ccccc1O2,train,8,0,1,159600
pos,POS-C036528,O=C(Nc1ccccc1)N1CCC(Nc2nc(-c3cccnc3)nc3c2CCC3)C1,train,8,0,1,354008
pos,POS-C036530,O=C(Nc1ccccc1)N1CCN(C(=O)Nc2ccccc2)CC1,train,5,0,1,218728
pos,POS-C036531,O=C(Nc1ccccc1)N1CCN(c2cccc3[nH]ccc23)CC1,train,5,0,1,253610
pos,POS-C036539,O=C(Nc1ccccc1)Nc1ccnc(Cl)c1,train,8,0,1,21625
pos,POS-C036540,O=C(Nc1ccccc1)Nc1cnn(CC2CCOCC2)c1,train,8,0,1,519656
pos,POS-C036541,O=C(Nc1ccccc1)OCC1CN(c2ccccc2)C(=O)O1,train,5,0,1,466807
pos,POS-C036542,O=C(Nc1ccccc1)c1ccc(-c2nc3ccccc3o2)cc1,train,5,0,1,537111
pos,POS-C036544,O=C(Nc1ccccc1)c1ccc(COc2ccccc2)cc1,train,5,0,1,276942
pos,POS-C036546,O=C(Nc1ccccc1)c1ccc(NC(=O)c2cc(F)ccc2F)cc1,train,5,0,1,274000
pos,POS-C036547,O=C(Nc1ccccc1)c1ccc(NC(=O)c2cccs2)cc1,train,5,0,1,200272
pos,POS-C036548,O=C(Nc1ccccc1)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,train,18,0,1,390656
pos,POS-C036549,O=C(Nc1ccccc1)c1ccc2noc(-c3ccccc3)c2c1,train,5,0,1,537095
pos,POS-C036550,O=C(Nc1ccccc1)c1cccc(C(=O)Nc2ccc3nncn3c2)c1,train,8,0,1,274945
pos,POS-C036552,O=C(Nc1ccccc1)c1cn[nH]c1-c1ccccn1,train,8,0,1,84290
pos,POS-C036554,O=C(Nc1ccccc1-c1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3,train,5,0,1,373644
pos,POS-C036555,O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1,train,13,0,1,375259
pos,POS-C036559,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccco1,train,8,0,1,527104
pos,POS-C036560,O=C(Nc1ccccc1-c1nc2ccccc2s1)c1ccnc(F)c1,train,5,0,1,238763
pos,POS-C036561,O=C(Nc1ccccc1-c1nn[nH]n1)C1CCC(C2CC2)CC1,train,5,0,1,184262
pos,POS-C036562,O=C(Nc1ccccc1Br)C1CC(=O)N(c2ccc3c4c(cccc24)CC3)C1,train,8,0,1,348314
pos,POS-C036563,O=C(Nc1ccccc1Br)N[C@@H]1CCN(c2ccc(C(F)(F)F)cn2)C1,train,5,0,1,163111
pos,POS-C036566,O=C(Nc1ccccc1Br)c1ncnc2c1CCCC2,train,5,0,1,86565
pos,POS-C036567,O=C(Nc1ccccc1C(=O)N1CCCCC1)c1cccs1,train,5,0,1,523698
pos,POS-C036568,O=C(Nc1ccccc1C(=O)N1CCCCCC1)c1ccncc1,train,8,0,1,256080
pos,POS-C036569,O=C(Nc1ccccc1C(=O)N1CCOCC1)C1CCCO1,train,5,0,1,142866
pos,POS-C036570,O=C(Nc1ccccc1C(=O)N1CCOCC1)c1ccc(CSc2ccccc2)cc1,train,5,0,1,375653
pos,POS-C036571,O=C(Nc1ccccc1C(=O)NC1CCCCC1)c1ccncc1,train,5,0,1,256088
pos,POS-C036573,O=C(Nc1ccccc1C(=O)NCCCN1CCOCC1)c1cc2ccccc2o1,train,8,0,1,354972
pos,POS-C036574,O=C(Nc1ccccc1C(=O)NCc1ccco1)c1cccs1,train,5,0,1,159746
pos,POS-C036575,O=C(Nc1ccccc1C(=O)Nc1ccccn1)c1cccnc1,train,5,0,1,200624
pos,POS-C036576,O=C(Nc1ccccc1C(=O)Nc1ccncc1)c1ccco1,train,8,0,1,521786
pos,POS-C036577,O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl,train,5,0,1,284124
pos,POS-C036578,O=C(Nc1ccccc1C(=O)O)c1ccco1,train,5,0,1,506622
pos,POS-C036579,O=C(Nc1ccccc1C(F)(F)F)C1CN(C(=O)c2cccs2)C1,train,5,0,1,119000
pos,POS-C036580,O=C(Nc1ccccc1C(F)(F)F)N1CCc2nc[nH]c2C1,train,8,0,1,509320
pos,POS-C036581,O=C(Nc1ccccc1C(F)(F)F)N1CCn2cncc2C1,train,5,0,1,509291
pos,POS-C036582,O=C(Nc1ccccc1C(F)(F)F)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2,train,8,0,1,209403
pos,POS-C036584,O=C(Nc1ccccc1Cc1ccccc1)C1CCNCC1,train,5,0,1,258734
pos,POS-C036585,O=C(Nc1ccccc1Cl)C(c1ccccc1)n1cccc1,train,8,0,1,527383
pos,POS-C036586,O=C(Nc1ccccc1Cl)N(CCc1cccs1)C1CC1,train,8,0,1,129689
pos,POS-C036587,O=C(Nc1ccccc1Cl)N1CC(Oc2ccncc2)C1,train,5,0,1,512723
pos,POS-C036588,O=C(Nc1ccccc1Cl)N1CCC(Oc2nccs2)C1,train,5,0,1,453823
pos,POS-C036589,O=C(Nc1ccccc1Cl)N1CCC(c2cc(=O)[nH]c(=O)[nH]2)C1,train,5,0,1,512915
pos,POS-C036590,O=C(Nc1ccccc1Cl)N1CCC(c2ccc3c(c2)OCO3)C1,train,8,0,1,205706
pos,POS-C036591,O=C(Nc1ccccc1Cl)N1CCC2CN(c3ccccn3)CC21,train,8,0,1,212656
pos,POS-C036592,O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1,train,5,0,1,462091
pos,POS-C036593,O=C(Nc1ccccc1Cl)N1CCn2cnnc2C1,train,8,0,1,23516
pos,POS-C036594,O=C(Nc1ccccc1Cl)c1ccc(Nc2nc(Cl)ncc2F)cc1,train,5,0,1,155901
pos,POS-C036595,O=C(Nc1ccccc1F)N1CC(N2CC3CCCC3C2)C1,train,8,0,1,186218
pos,POS-C036597,O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O,train,8,0,1,328682
pos,POS-C036598,O=C(Nc1ccccc1F)N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O,train,5,0,1,328677
pos,POS-C036599,O=C(Nc1ccccc1F)c1cn2c(n1)CCCC2,train,8,0,1,509584
pos,POS-C036601,O=C(Nc1ccccc1N1CCCC1)c1ccccc1Br,train,8,0,1,165923
pos,POS-C036604,O=C(Nc1ccccc1N1CCOCC1)c1cccnc1Cl,train,8,0,1,125621
pos,POS-C036605,O=C(Nc1ccccc1NC(=O)C1CCCCC1)C1CCCCC1,train,5,0,1,540563
pos,POS-C036606,O=C(Nc1ccccc1NC(=O)c1cccnc1)c1cccnc1,train,8,0,1,200637
pos,POS-C036607,O=C(Nc1ccccc1NC(=O)c1cccs1)c1cccs1,train,4,0,1,117509
pos,POS-C036608,O=C(Nc1ccccc1NC(=O)c1ccncc1)c1ccncc1,train,6,0,1,200645
pos,POS-C036609,O=C(Nc1ccccc1O)c1cccc(Oc2cnccn2)c1,train,5,0,1,521747
pos,POS-C036610,O=C(Nc1ccccc1O)c1cn(C2CCNCC2)nn1,train,5,0,1,69769
pos,POS-C036611,O=C(Nc1ccccc1OC(F)(F)F)c1cnn(-c2ccccn2)c1C(F)(F)F,train,5,0,1,155714
pos,POS-C036616,O=C(Nc1ccccn1)NC1CC(=O)N(c2ccc(F)cc2)C1,train,5,0,1,123690
pos,POS-C036617,O=C(Nc1ccccn1)c1cc(Br)ccc1Cl,train,8,0,1,450862
pos,POS-C036619,O=C(Nc1cccn(CC(F)(F)F)c1=O)NC1CC1,train,5,0,1,504240
pos,POS-C036620,O=C(Nc1cccn(Cc2ccccc2)c1=O)N1CCC(n2ccnn2)CC1,train,5,0,1,288143
pos,POS-C036621,O=C(Nc1cccn2c(C3CCC3)nnc12)c1ccc(Cl)s1,train,8,0,1,85408
pos,POS-C036622,O=C(Nc1cccn2cnnc12)c1cccc(C(F)(F)F)c1,train,8,0,1,455781
pos,POS-C036623,O=C(Nc1cccn2nc(C3CCC3)nc12)c1ccc(C(F)(F)F)s1,train,16,0,1,119083
pos,POS-C036625,O=C(Nc1cccnc1)C1CC(c2ccc(F)cc2)=NO1,train,8,0,1,83715
pos,POS-C036627,O=C(Nc1cccnc1)NC1CC(=O)N(c2ccc(Cl)cc2)C1,train,5,0,1,122794
pos,POS-C036628,O=C(Nc1cccnc1)Nc1cc(Cl)ccc1Cl,train,5,0,1,450921
pos,POS-C036629,O=C(Nc1cccnc1)Nc1cccc(CS(=O)(=O)C2CCCCC2)c1,train,8,0,1,262344
pos,POS-C036630,O=C(Nc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1,train,8,0,1,361807
pos,POS-C036632,O=C(Nc1cccnc1)c1ccc(NC(=O)C2CC23CCNCC3)cc1,train,5,0,1,287614
pos,POS-C036633,O=C(Nc1cccnc1)c1ccc(OCc2ccccc2)cc1,train,8,0,1,241531
pos,POS-C036634,O=C(Nc1cccnc1)c1cccc(I)c1,train,8,0,1,35267
pos,POS-C036636,O=C(Nc1cccnc1)c1cccs1,train,5,0,1,8549
pos,POS-C036637,O=C(Nc1cccnc1)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F,train,8,0,1,159330
pos,POS-C036638,O=C(Nc1cccnc1Cl)c1ccc(-c2ccccc2)cc1,train,5,0,1,198764
pos,POS-C036639,O=C(Nc1cccnc1N1CCC(O)CC1)C1CC1,train,8,0,1,73371
pos,POS-C036640,O=C(Nc1cccnc1N1CCOCC1)NC1CC1,train,8,0,1,49260
pos,POS-C036641,O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,train,8,0,1,546838
pos,POS-C036644,O=C(Nc1cccs1)N1CCC(c2nnc(C3CC3)o2)CC1,train,5,0,1,100422
pos,POS-C036645,O=C(Nc1cccs1)N1CCCC(Oc2cccnn2)C1,train,5,0,1,67124
pos,POS-C036646,O=C(Nc1cccs1)N1CCCC(Oc2ncc(F)cn2)C1,train,5,0,1,63845
pos,POS-C036649,O=C(Nc1ccn(-c2ncccc2Cl)n1)C1CCc2ccccc21,train,8,0,1,201496
pos,POS-C036650,O=C(Nc1ccn(-c2ncccc2F)n1)C1CC12CCC2,train,8,0,1,90091
pos,POS-C036651,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)C1CCC(F)(F)CC1,train,8,0,1,463812
pos,POS-C036654,O=C(Nc1ccn(Cc2c(F)cccc2C(F)(F)F)n1)c1c(F)cccc1F,train,8,0,1,198171
pos,POS-C036658,O=C(Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1)c1ccccc1,train,10,0,2,131469
pos,POS-C036659,O=C(Nc1ccn2ccnc2c1)N1CCC(O)(C(F)(F)F)CC1,train,8,0,1,63527
pos,POS-C036660,O=C(Nc1ccn[nH]1)c1c(F)cccc1F,train,8,0,1,447510
pos,POS-C036662,O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl,train,8,0,1,118379
pos,POS-C036665,O=C(Nc1ccncc1)C(Sc1ccccc1)c1ccccc1,train,8,0,1,241887
pos,POS-C036666,O=C(Nc1ccncc1)C1(c2ccc(F)cc2)CCC1,train,8,0,1,123471
pos,POS-C036667,O=C(Nc1ccncc1)C1CCCCC1C(=O)N1CCCC1,train,5,0,1,470250
pos,POS-C036668,O=C(Nc1ccncc1)N1CCC(=Cc2ccccc2F)CC1,train,8,0,1,529100
pos,POS-C036669,O=C(Nc1ccncc1)N1CCC(Cc2ccccc2)C1,train,8,0,1,175209
pos,POS-C036670,O=C(Nc1ccncc1)N1CCCC1CC1CCCCC1,train,8,0,1,194150
pos,POS-C036671,O=C(Nc1ccncc1)N1CCCC1c1ccco1,train,8,0,1,63988
pos,POS-C036674,O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl,train,9,0,1,34539
pos,POS-C036675,O=C(Nc1ccncc1)c1ccccc1C(=O)c1ccc(Cl)cc1,train,8,0,1,238868
pos,POS-C036676,O=C(Nc1ccncc1)c1ccnn1C1CCCC1,train,8,0,1,66961
pos,POS-C036677,O=C(Nc1ccncc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cnn(C3CCNCC3)c12,train,5,0,1,363399
pos,POS-C036681,O=C(Nc1cn(CC(F)(F)F)nc1C1CC1)N1CCC(N2CCCC2=O)CC1,train,8,0,1,230385
pos,POS-C036682,O=C(Nc1cn(Cc2ccccc2)nn1)N1CCCCC1C(F)F,train,8,0,1,518701
pos,POS-C036685,O=C(Nc1cn[nH]c1-c1ccccn1)c1nn(C2CCNCC2)cc1Cl,train,5,0,1,170410
pos,POS-C036686,O=C(Nc1cn[nH]c1-c1ccccn1)c1noc2c1CCCC2,train,8,0,1,461821
pos,POS-C036687,O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1,train,5,0,1,263204
pos,POS-C036689,O=C(Nc1cn[nH]c1C1CCCN(C2CCOC2)C1)c1ccccc1,train,7,0,1,265165
pos,POS-C036690,O=C(Nc1cnc(-c2ccc(Cl)s2)nc1)N1CC2CC2(C(F)(F)F)C1,train,8,0,1,512052
pos,POS-C036691,O=C(Nc1cnc(-c2ccc(F)cc2)nc1)c1ccc(F)cc1,train,5,0,1,156080
pos,POS-C036692,O=C(Nc1cnc(-c2cccc(Cl)c2)nc1)C1CCCC1,train,8,0,1,125474
pos,POS-C036693,O=C(Nc1cnc(-c2ccccc2)nc1)C1CCNCC1,train,8,0,1,135474
pos,POS-C036694,O=C(Nc1cnc(-c2ccccc2)nc1)c1ccc(Br)o1,train,8,0,1,80903
pos,POS-C036695,O=C(Nc1cnc(-c2ccccc2)nc1)c1ccc(F)c(F)c1,train,7,0,1,156085
pos,POS-C036697,O=C(Nc1cnc(CC2CC2)nc1)c1cc(=O)[nH]c(C2CC2)n1,train,5,0,1,131697
pos,POS-C036699,O=C(Nc1cnc(N2CCCC2)nc1)c1ccc(Br)o1,train,6,0,1,39269
pos,POS-C036700,O=C(Nc1cnc(N2CCCC2)nc1)c1cccc(Cl)c1,train,5,0,1,89447
pos,POS-C036701,O=C(Nc1cnc(N2CCCCCC2)nc1)c1cc(F)ccc1F,train,5,0,1,170584
pos,POS-C036705,O=C(Nc1cnc2c(c1)COCC2)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1,train,8,0,1,486861
pos,POS-C036707,O=C(Nc1cnc2ccccc2c1)C1CCOc2ccccc21,train,7,0,1,241489
pos,POS-C036708,O=C(Nc1cnc2ccccc2c1)NC1CCCC1,train,8,0,1,458242
pos,POS-C036711,O=C(Nc1cncc(-c2nc3ccccc3o2)c1)c1cccc(Cl)c1,train,6,0,1,532293
pos,POS-C036712,O=C(Nc1cnccc1C(=O)O)c1ccccc1,train,8,0,1,451021
pos,POS-C036713,O=C(Nc1cnccc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1,train,8,0,1,205593
pos,POS-C036714,O=C(Nc1cncnc1N1CCCC1)C1CC(=O)N(c2cccc(Br)c2)C1,train,5,0,1,251239
pos,POS-C036715,O=C(Nc1cnn(-c2ccccc2F)c1)NC1CCC(O)CC1,train,5,0,1,462945
pos,POS-C036717,O=C(Nc1cnn(-c2ncncc2N2CCCCC2)c1)C1CC1,train,8,0,1,463439
pos,POS-C036718,O=C(Nc1cnn(C2CCOC2)c1)c1cccc2ccccc12,train,8,0,1,206958
pos,POS-C036719,O=C(Nc1cnn(C2CCOCC2)c1)c1cc2ccccc2o1,train,8,0,1,167738
pos,POS-C036720,O=C(Nc1cnn(CC(=O)N2CCOCC2)c1)c1cccc(O)c1,train,5,0,1,136002
pos,POS-C036721,O=C(Nc1cnn(CC(F)(F)F)c1)N[C@H]1c2ccccc2C[C@H]1O,train,5,0,1,89981
pos,POS-C036723,O=C(Nc1cnn(CC2CCCCO2)c1)c1ccc2[nH]ccc2c1,train,16,0,2,218591
pos,POS-C036724,O=C(Nc1cnn(CC2CCCO2)c1)NC(CN1CCCC1=O)c1ccccc1,train,8,0,1,543644
pos,POS-C036725,O=C(Nc1cnn(CC2CCCO2)c1)NC1CCC(O)CC1,train,5,0,1,460404
pos,POS-C036727,O=C(Nc1cnn(CC2CCCO2)c1)c1ccc2[nH]ccc2c1,train,8,0,1,171996
pos,POS-C036729,O=C(Nc1cnn(CC2CCCO2)c1)c1cnccn1,train,8,0,1,43798
pos,POS-C036730,O=C(Nc1cnn(CC2CCOCC2)c1)c1ccc2c(c1)OCO2,train,8,0,1,176458
pos,POS-C036731,O=C(Nc1cnn(CC2COc3ccccc3O2)c1)c1cc(=O)c2ccccc2o1,train,8,0,1,328809
pos,POS-C036733,O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1,train,8,0,1,481205
pos,POS-C036735,O=C(Nc1cnn(Cc2ccccc2)c1)C1CCOc2ccccc21,train,8,0,1,279998
pos,POS-C036736,O=C(Nc1cnn(Cc2ccncc2)c1)C1CC12CCOC2,train,5,0,1,462714
pos,POS-C036737,O=C(Nc1cnn(Cc2ccncc2)c1)C1CCCN(C(=O)N2CCCC2)C1,train,5,0,1,540396
pos,POS-C036741,O=C(Nc1n[nH]c2cc(Br)ccc12)c1cc(-c2cccnc2)n[nH]1,train,5,0,1,116208
pos,POS-C036742,O=C(Nc1n[nH]c2ccc(F)cc12)C1CCOc2ccc(Cl)cc21,train,5,0,1,157245
pos,POS-C036743,O=C(Nc1n[nH]nc1C(=O)N1CCCC1)N1CCCCCC1,train,5,0,1,455474
pos,POS-C036744,O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1,train,10,0,1,403134
pos,POS-C036745,O=C(Nc1nc(-c2ccc(Br)cc2)cs1)c1ccco1,train,8,0,1,80382
pos,POS-C036746,O=C(Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1)C1CC1,train,5,0,1,450985
pos,POS-C036747,O=C(Nc1nc(-c2ccc(Cl)cc2)cs1)c1cncc(Br)c1,train,3,0,1,115522
pos,POS-C036748,O=C(Nc1nc(-c2ccc(Cl)cc2Cl)cs1)C1CCCO1,train,8,0,1,57073
pos,POS-C036749,O=C(Nc1nc(-c2ccc(F)cc2)cs1)c1cccs1,train,8,0,1,80728
pos,POS-C036750,O=C(Nc1nc(-c2ccc(F)cc2)ns1)c1ccn(C(F)F)n1,train,5,0,1,54326
pos,POS-C036751,O=C(Nc1nc(-c2ccc(F)cc2F)cs1)C1CCCC1,train,8,0,1,87293
pos,POS-C036752,O=C(Nc1nc(-c2ccc(O)c(O)c2)c(-c2ccccc2)s1)c1ccc(O)c(O)c1,train,5,0,1,328386
pos,POS-C036754,O=C(Nc1nc(-c2ccccc2)co1)c1ccc(F)cc1F,train,8,0,1,115895
pos,POS-C036756,O=C(Nc1nc(-c2ccccc2)cs1)c1cc(C2CC2)ncn1,train,8,0,1,160204
pos,POS-C036757,O=C(Nc1nc(-c2ccccc2)cs1)c1ccc(Cl)s1,train,8,0,1,80595
pos,POS-C036758,O=C(Nc1nc(-c2ccccc2)ns1)c1cccc(Br)c1,train,8,0,1,80916
pos,POS-C036759,O=C(Nc1nc(-c2ccccc2)ns1)c1ccccc1Cl,train,8,0,1,81049
pos,POS-C036760,O=C(Nc1nc(-c2ccncc2)cs1)c1cccc(Cl)c1,train,5,0,1,81057
pos,POS-C036761,O=C(Nc1nc(=O)n(Cc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1,train,5,0,1,116231
pos,POS-C036763,O=C(Nc1nc(C2CC2)ns1)N1CC[C@@]2(O)C[C@H]2C1,train,5,0,1,29737
pos,POS-C036764,O=C(Nc1nc(C2CC2)ns1)NC1CCNC1=O,train,5,0,1,447027
pos,POS-C036765,O=C(Nc1nc(CC(=O)N2CCCc3ccccc32)cs1)c1ccccc1,train,5,0,1,307175
pos,POS-C036766,O=C(Nc1nc(CC(=O)N2CCN(c3ccc(F)cc3)CC2)cs1)C1CC1,train,8,0,1,534444
pos,POS-C036767,O=C(Nc1nc(CC(=O)N2CCN(c3cccc(Cl)c3)CC2)cs1)c1ccco1,train,8,0,1,279283
pos,POS-C036768,O=C(Nc1nc(CC(=O)N2CCN(c3ccccc3Cl)CC2)cs1)c1ccccc1,train,8,0,1,489429
pos,POS-C036770,O=C(Nc1nc(CN2CCc3ccccc3C2)cs1)c1ccc(N2C(=O)CCC2=O)cc1,train,5,0,1,363934
pos,POS-C036772,O=C(Nc1nc2c(Cl)ccc(Cl)c2s1)c1ccco1,train,5,0,1,34252
pos,POS-C036773,O=C(Nc1nc2c(Cl)cccc2s1)c1ccc[nH]c1=O,train,5,0,1,508657
pos,POS-C036774,O=C(Nc1nc2c(ccc3ccccc32)s1)c1cccs1,train,8,0,1,116055
pos,POS-C036776,O=C(Nc1nc2c(s1)CCCC2)c1cccn1Cc1ccncc1,train,8,0,1,211779
pos,POS-C036777,O=C(Nc1nc2c(s1)CCCC2)c1cn(C2CCNCC2)nn1,train,5,0,1,107372
pos,POS-C036778,O=C(Nc1nc2c(s1)CCCC2)c1coc(C2CCOCC2)n1,train,8,0,1,138840
pos,POS-C036779,O=C(Nc1nc2c(s1)CCCC2)c1nccc(C(F)(F)F)n1,train,8,0,1,36811
pos,POS-C036781,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)c1cccc(N2C(=O)CCC2=O)c1,train,8,0,1,363968
pos,POS-C036782,O=C(Nc1nc2c(s1)CN(S(=O)(=O)C1CC1)CC2)C1CC1,train,5,0,1,47112
pos,POS-C036783,O=C(Nc1nc2c(s1)CNCC2)c1ccsc1,train,5,0,1,11892
pos,POS-C036784,O=C(Nc1nc2c(s1)COCC2)c1ccccc1Br,train,5,0,1,36353
pos,POS-C036785,O=C(Nc1nc2c(s1)COc1ccccc1-2)c1ccccc1Cl,train,5,0,1,521484
pos,POS-C036786,O=C(Nc1nc2cc3c(cc2s1)OCO3)C1CCCCC1,train,8,0,1,93517
pos,POS-C036787,O=C(Nc1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2s1)c1ccccc1,train,8,0,1,376650
pos,POS-C036788,O=C(Nc1nc2ccc3scnc3c2s1)[C@H]1OC[C@H]2CCC[C@H]21,train,5,0,1,124245
pos,POS-C036790,O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,train,13,0,1,316136
pos,POS-C036791,O=C(Nc1nc2ccccc2[nH]1)c1cccc(-n2cccc2)c1,train,5,0,1,200493
pos,POS-C036792,O=C(Nc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1,train,5,0,1,55700
pos,POS-C036793,O=C(Nc1nc2ccccc2n1C1CCCCC1)c1ccncn1,train,8,0,1,214535
pos,POS-C036794,O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1,train,5,0,1,285483
pos,POS-C036796,O=C(Nc1nc2ccccc2s1)c1ccc2ccccc2c1,train,5,0,1,198484
pos,POS-C036797,O=C(Nc1nc2ccccc2s1)c1cccc2c1CNCC2,train,8,0,1,162546
pos,POS-C036801,O=C(Nc1ncc(CN2CCCCC2)s1)c1ccccc1,train,5,0,1,139718
pos,POS-C036804,O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CC1,train,8,0,1,527874
pos,POS-C036805,O=C(Nc1ncc(Cl)cc1Cl)c1ccc2c(c1)OCO2,train,5,0,1,508611
pos,POS-C036806,O=C(Nc1ncc(Cl)cc1Cl)c1oc(C2CC2)nc1C(F)F,train,5,0,1,54547
pos,POS-C036808,O=C(Nc1ncc(SCCN2CCCC2)s1)[C@]1(c2ccc(S(=O)(=O)C3CC3)cc2)C[C@H]1C1CCCCC1,train,8,0,1,400584
pos,POS-C036809,O=C(Nc1ncccn1)C1c2ccccc2Oc2ccccc21,train,8,0,1,199200
pos,POS-C036810,O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O,train,5,0,1,401864
pos,POS-C036811,O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccccc2C1=O,train,5,0,1,239386
pos,POS-C036813,O=C(Nc1nccs1)C1CC(=O)N(c2cccc(Cl)c2)C1,train,5,0,1,57321
pos,POS-C036814,O=C(Nc1nccs1)N1CCCC1CN1CCCC1,train,8,0,1,51747
pos,POS-C036815,O=C(Nc1nccs1)c1c(O)c2cc(Cl)ccc2oc1=O,train,8,0,1,54047
pos,POS-C036817,O=C(Nc1nccs1)c1ccc(C(=O)c2ccccc2)cc1,train,8,0,1,156896
pos,POS-C036818,O=C(Nc1nccs1)c1ccc(COc2ccc(Cl)cc2)cc1,train,8,0,1,157386
pos,POS-C036820,O=C(Nc1nccs1)c1cccc2c1C(=O)c1ccccc1-2,train,5,0,1,155756
pos,POS-C036821,O=C(Nc1nccs1)c1ccccc1OCCc1ccccc1,train,5,0,1,204010
pos,POS-C036823,O=C(Nc1ncn[nH]1)c1cn(Cc2ccccc2)c2ccccc12,train,5,0,1,202278
pos,POS-C036824,O=C(Nc1ncnc(-c2ccccc2)c1F)C1CCNCC1,train,6,0,1,517304
pos,POS-C036828,O=C(Nc1nnc(-c2ccccc2Cl)o1)C1CCCCC1,train,5,0,1,92099
pos,POS-C036829,O=C(Nc1nnc(-c2ccccc2Cl)s1)C1CCCCC1,train,5,0,1,92205
pos,POS-C036830,O=C(Nc1nnc(-c2cccnc2)s1)c1ccc(Cl)cc1,train,5,0,1,80621
pos,POS-C036833,O=C(Nc1nnc(C2CCOC2)s1)c1cccnc1,train,8,0,1,24598
pos,POS-C036834,O=C(Nc1nnc(C2CCOCC2)s1)N1Cc2ccccc2C1,train,5,0,1,135503
pos,POS-C036835,O=C(Nc1nnc(C2CCOCC2)s1)N[C@@H]1C[C@H]1c1c(F)cccc1F,train,8,0,1,467794
pos,POS-C036836,O=C(Nc1nnc(CC(F)(F)F)s1)N1CCCC1C1CCCO1,train,8,0,1,452064
pos,POS-C036837,O=C(Nc1nnc(CC2CCCC2)o1)C1CCCC1,train,8,0,1,76720
pos,POS-C036841,O=C(Nc1nnc(S(=O)(=O)Cc2ccccc2F)s1)c1ccc(Cl)cc1Cl,train,5,0,1,115727
pos,POS-C036842,O=C(Nc1nnc(SCc2ccccc2Cl)s1)C1COc2ccccc2O1,train,5,0,1,199864
pos,POS-C036843,O=C(Nc1nnc2n1CCCS2)c1cccc(C(F)(F)F)c1,train,5,0,1,36819
pos,POS-C036844,O=C(Nc1nncn1C1CC1)C1CCOc2ccccc21,train,5,0,1,94024
pos,POS-C036845,O=C(Nc1nncs1)C(Cc1ccccc1)n1cnnn1,train,5,0,1,22934
pos,POS-C036847,O=C(Nc1nncs1)c1ccc(S(=O)(=O)c2ccccc2)cc1,train,5,0,1,82819
pos,POS-C036848,O=C(Nc1noc2c1CCCC2)C1CC1c1ccc(F)cc1,train,8,0,1,166781
pos,POS-C036849,O=C(Nc1onc2c1CCCC2)C1CC(=O)N(c2ccccc2)C1,train,8,0,1,213858
pos,POS-C036850,O=C(Nc1onc2c1CCCC2)c1ccc(-c2ccccc2)cc1,train,8,0,1,481926
pos,POS-C036851,O=C(Nc1sc2c(c1C(=O)NC1CCC(O)CC1)CCCC2)c1cccnc1,train,5,0,1,319984
pos,POS-C036852,O=C(Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCC2)c1csnn1,train,3,0,1,94371
pos,POS-C036854,O=C(Nc1sc2c(c1CN1CCN(c3ccccn3)CC1)CCCC2)c1ccco1,train,8,0,1,356069
pos,POS-C036855,O=C(Nc1snnc1-c1ccccc1)[C@@H]1CCCN1,train,10,0,2,42508
pos,POS-C036856,O=C(Nn1cnnc1)C(Sc1ccccc1)c1ccccc1,train,5,0,1,121691
pos,POS-C036857,O=C(Nn1cnnc1)c1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)cc1,train,5,0,1,202446
pos,POS-C036858,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N/Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1,train,5,0,1,527086
pos,POS-C036859,O=C(O)/C(Cc1ccccc1[N+](=O)[O-])=N\Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1,train,15,0,1,527071
pos,POS-C036860,O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1,train,45,0,1,38537
pos,POS-C036861,O=C(O)/C=C/c1cnc[nH]1,train,5,0,1,429812
pos,POS-C036862,O=C(O)/C=C\c1cnc[nH]1,train,5,0,1,429827
pos,POS-C036864,O=C(O)C(C(=O)N1CCN(CCc2cnccn2)CC1)C1CCCC1,train,8,0,1,235305
pos,POS-C036866,O=C(O)C(CNC(=O)C1CCCCO1)Cc1cccc(F)c1,train,5,0,1,142094
pos,POS-C036867,O=C(O)C(CNC(=O)N1CCC(C(F)(F)F)CC1)c1ccccc1,train,8,0,1,137274
pos,POS-C036868,O=C(O)C(CNS(=O)(=O)N1CCCC1)Cc1ccc(Cl)cc1,train,5,0,1,454877
pos,POS-C036869,O=C(O)C(Cc1c[nH]c2ccccc12)NCC1CCCCC1,train,8,0,1,230665
pos,POS-C036870,O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,train,8,0,1,472434
pos,POS-C036872,O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1,train,5,0,1,304975
pos,POS-C036875,O=C(O)C(NC(=O)C1CC2CCC1O2)c1ccccc1F,train,5,0,1,93194
pos,POS-C036877,O=C(O)C(c1ccc(Cl)cc1)N1CCOCC1,train,8,0,1,26357
pos,POS-C036878,O=C(O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCNC1,train,8,0,1,215365
pos,POS-C036879,O=C(O)C(c1ccccc1)C1CCNCC1,train,5,0,1,452177
pos,POS-C036880,O=C(O)C(c1ccccc1)N1CCCC1,train,9,0,1,28094
pos,POS-C036881,O=C(O)C(c1ccccc1)N1CCCCC1=O,train,8,0,1,44447
pos,POS-C036882,O=C(O)C(c1ccccc1)N1CCNCC1,train,8,0,1,29219
pos,POS-C036883,O=C(O)C(c1ccccc1)N1CCS(=O)(=O)CC1,train,8,0,1,28635
pos,POS-C036884,O=C(O)C(c1ccccc1)n1cccn1,train,8,0,1,503892
pos,POS-C036887,O=C(O)C1(C(=O)N2CC3CCCCC3C2)CC1,train,8,0,1,452712
pos,POS-C036889,O=C(O)C1(C(=O)N2CCCC2)CC1,train,8,0,1,442184
pos,POS-C036891,O=C(O)C1(C(=O)N2Cc3ccccc3C2)CC1,train,8,0,1,40776
pos,POS-C036892,O=C(O)C1(C(=O)NC2CC2)CC1,train,5,0,1,435545
pos,POS-C036893,O=C(O)C1(C(=O)NC2CC2)CCC1,train,5,0,1,442226
pos,POS-C036894,O=C(O)C1(C(=O)NCC2CCS(=O)(=O)C2)CC2(CCC2)C1,train,5,0,1,77647
pos,POS-C036895,O=C(O)C1(C(=O)Nc2c(F)cccc2F)CC1,train,5,0,1,20651
pos,POS-C036896,O=C(O)C1(C(=O)Nc2ccc(F)cc2)CC1,train,5,0,1,10527
pos,POS-C036897,O=C(O)C1(C(=O)Nc2ccccc2)CC1,train,5,0,1,12134
pos,POS-C036898,O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1,train,8,0,1,332298
pos,POS-C036900,O=C(O)C1(NC(CO)Cc2ccccc2)CCCC1,train,8,0,1,109384
pos,POS-C036901,O=C(O)C1(NC2CC2)CCC1,train,5,0,1,435966
pos,POS-C036902,O=C(O)C1(Nc2ccccc2)CC1,train,8,0,1,1666
pos,POS-C036903,O=C(O)C1(c2ccc(F)cn2)CC1,train,8,0,1,445163
pos,POS-C036904,O=C(O)C1(c2cccnc2)CC2(CCC2)C1,train,8,0,1,43992
pos,POS-C036905,O=C(O)C1(c2cccnc2)CCCCC1,train,6,0,1,28171
pos,POS-C036909,O=C(O)C12CCC(CC1)NC2,train,8,0,1,435950
pos,POS-C036911,O=C(O)C12CN(Cc3ccccc3)CC1(C(F)(F)F)C2,train,8,0,1,61162
pos,POS-C036912,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,5,0,1,212062
pos,POS-C036913,O=C(O)C1=C(c2ccccc2)SCCO1,train,5,0,1,10988
pos,POS-C036915,O=C(O)C1=CCNCC1,train,5,0,1,431079
pos,POS-C036916,O=C(O)C1=NC2=NCCCN2N1,train,7,0,1,430801
pos,POS-C036917,O=C(O)C1=NNC(=O)C1c1ccccc1,train,8,0,1,8482
pos,POS-C036918,O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,train,5,0,1,85110
pos,POS-C036919,O=C(O)C1C2CCC(C2)N1C(=O)C1CC1,train,8,0,1,16925
pos,POS-C036920,O=C(O)C1C2CCC(C2)N1C(=O)NC1CCCCC1,train,8,0,1,511410
pos,POS-C036921,O=C(O)C1C2CCC(C2)N1C(=O)c1ccccc1,train,8,0,1,64844
pos,POS-C036922,O=C(O)C1C2CCC1(c1cscn1)C2,train,8,0,1,446776
pos,POS-C036923,O=C(O)C1C2CCC1CNC2,train,8,0,1,435975
pos,POS-C036927,O=C(O)C1CC(=O)N(C2CCCCC2)C1,train,8,0,1,18241
pos,POS-C036928,O=C(O)C1CC(=O)N(C2CCCCCC2)C1,train,8,0,1,32370
pos,POS-C036929,O=C(O)C1CC(=O)N(CC2CC2)C1,train,8,0,1,442155
pos,POS-C036930,O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,train,13,0,1,449252
pos,POS-C036931,O=C(O)C1CC(=O)N(Cc2cccc(F)c2)C1,train,8,0,1,23886
pos,POS-C036932,O=C(O)C1CC(=O)N(Cc2ccccc2Cl)C1,train,8,0,1,449292
pos,POS-C036933,O=C(O)C1CC(=O)N(Cc2ccccc2F)C1,train,8,0,1,23870
pos,POS-C036934,O=C(O)C1CC(=O)N(Cc2ccccn2)C1,train,8,0,1,13389
pos,POS-C036935,O=C(O)C1CC(=O)N(Cc2cccnc2)C1,train,8,0,1,13450
pos,POS-C036936,O=C(O)C1CC(=O)N(Cc2ccco2)C1,train,5,0,1,2225
pos,POS-C036937,O=C(O)C1CC(=O)N(c2c(F)cccc2F)C1,train,8,0,1,20664
pos,POS-C036938,O=C(O)C1CC(=O)N(c2ccc(Cl)cc2)C1,train,5,0,1,10355
pos,POS-C036939,O=C(O)C1CC(=O)N(c2ccc(F)cc2)C1,train,8,0,1,10532
pos,POS-C036941,O=C(O)C1CC(=O)N(c2ccc3c(c2)CCC3)C1,train,8,0,1,64886
pos,POS-C036942,O=C(O)C1CC(=O)N(c2cccc(Cl)c2)C1,train,5,0,1,10360
pos,POS-C036943,O=C(O)C1CC(=O)N(c2cccc(F)c2)C1,train,5,0,1,10540
pos,POS-C036945,O=C(O)C1CC(=O)N(c2ccccc2Br)C1,train,5,0,1,503466
pos,POS-C036946,O=C(O)C1CC(=O)N(c2ccccc2Cl)C1,train,8,0,1,10334
pos,POS-C036947,O=C(O)C1CC(=O)N(c2nccs2)C1,train,8,0,1,558901
pos,POS-C036949,O=C(O)C1CC(O)(c2cccnc2)C1,train,8,0,1,2035
pos,POS-C036950,O=C(O)C1CC(O)CN1,train,8,0,1,427877
pos,POS-C036951,O=C(O)C1CC(O)CN1C(=O)c1ccc(F)cc1,train,8,0,1,449361
pos,POS-C036953,O=C(O)C1CC12CCN(C(=O)CCC1CCCO1)CC2,train,5,0,1,113277
pos,POS-C036954,O=C(O)C1CC1C(=O)NC1CCc2c(Cl)cccc21,train,8,0,1,60620
pos,POS-C036957,O=C(O)C1CC2CCC1N2C(=O)c1ncnc2ccsc12,train,5,0,1,453680
pos,POS-C036958,O=C(O)C1CC2CCCCC2N1C(=O)c1ccco1,train,8,0,1,70351
pos,POS-C036960,O=C(O)C1CC2CCCCN2C1,train,8,0,1,442804
pos,POS-C036961,O=C(O)C1CC=CCC1C(=O)N1CCCC1,train,8,0,1,30874
pos,POS-C036962,O=C(O)C1CC=CCC1C(=O)N1CCOCC1,train,5,0,1,506168
pos,POS-C036963,O=C(O)C1CC=CCC1C(=O)NC1CC1,train,5,0,1,16938
pos,POS-C036964,O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl,train,10,0,2,453623
pos,POS-C036965,O=C(O)C1CC=CCC1C(=O)Nc1ccc(N2CCCC2=O)cc1,train,8,0,1,217929
pos,POS-C036966,O=C(O)C1CCC(=O)N(C2CC2)C1c1ccncc1,train,8,0,1,66559
pos,POS-C036969,O=C(O)C1CCC(C(=O)Nc2ccc(Br)cn2)C1,train,10,0,2,24764
pos,POS-C036970,O=C(O)C1CCC(C2CCCO2)O1,train,5,0,1,502516
pos,POS-C036971,O=C(O)C1CCC(CNS(=O)(=O)c2cccnc2)CC1,train,5,0,1,49043
pos,POS-C036972,O=C(O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1,train,7,0,1,542996
pos,POS-C036973,O=C(O)C1CCC(NC(=O)C2CC2)CC1,train,8,0,1,18249
pos,POS-C036974,O=C(O)C1CCC(NC(=O)C2CC=CC2)C1,train,8,0,1,30861
pos,POS-C036975,O=C(O)C1CCC(NC(=O)C2CCCC2)CC1,train,8,0,1,52441
pos,POS-C036976,O=C(O)C1CCC(NC(=O)C2CCCCCC2)C1,train,8,0,1,511642
pos,POS-C036978,O=C(O)C1CCC(c2ncn[nH]2)CC1,train,8,0,1,441734
pos,POS-C036979,O=C(O)C1CCC1n1cc(-c2ccccc2)cn1,train,8,0,1,61477
pos,POS-C036980,O=C(O)C1CCC2CCC(=O)N21,train,5,0,1,435595
pos,POS-C036982,O=C(O)C1CCC2CCNC2C1,train,5,0,1,442854
pos,POS-C036984,O=C(O)C1CCCC2CCCN21,train,8,0,1,442812
pos,POS-C036985,O=C(O)C1CCCCC1C(=O)Nc1ccc2c(c1)CCCC2,train,5,0,1,531270
pos,POS-C036987,O=C(O)C1CCCCC1C(=O)Nc1ccccc1,train,5,0,1,70070
pos,POS-C036988,O=C(O)C1CCCCC1C(=O)Nc1ccccc1-c1ccccc1,train,5,0,1,285778
pos,POS-C036990,O=C(O)C1CCCCC1C(=O)Nc1cnc2ccccc2c1,train,8,0,1,171546
pos,POS-C036992,O=C(O)C1CCCCC1n1cccn1,train,8,0,1,502969
pos,POS-C036994,O=C(O)C1CCCCN1,train,8,0,1,500845
pos,POS-C036995,O=C(O)C1CCCCN1C(=O)C1CC=CC1,train,8,0,1,30929
pos,POS-C036998,O=C(O)C1CCCCN1C(=O)OCc1ccccc1,train,3,0,1,70457
pos,POS-C036999,O=C(O)C1CCCCN1C(=O)c1ccc(=O)[nH]c1,train,5,0,1,26804
pos,POS-C037001,O=C(O)C1CCCCN1C(=O)c1ccccc1,train,8,0,1,44305
pos,POS-C037002,O=C(O)C1CCCCN1C(=O)c1cccnc1,train,8,0,1,449955
pos,POS-C037003,O=C(O)C1CCCCN1C(=O)c1ccco1,train,5,0,1,15117
pos,POS-C037004,O=C(O)C1CCCCN1Cc1ccc(F)cc1,train,8,0,1,45272
pos,POS-C037005,O=C(O)C1CCCCN1Cc1cn(Cc2ccccc2)nn1,train,5,0,1,519333
pos,POS-C037006,O=C(O)C1CCCCN1O,train,5,0,1,428701
pos,POS-C037008,O=C(O)C1CCCCN1S(=O)(=O)c1cccs1,train,5,0,1,4124
pos,POS-C037009,O=C(O)C1CCCN(C(=O)C2CC2)C1,train,8,0,1,447135
pos,POS-C037010,O=C(O)C1CCCN(C(=O)C2CC23CCOCC3)C1,train,8,0,1,77604
pos,POS-C037011,O=C(O)C1CCCN(C(=O)C2CC=CC2)C1,train,8,0,1,30895
pos,POS-C037012,O=C(O)C1CCCN(C(=O)C2CCCc3c(O)cccc32)C1,train,5,0,1,185613
pos,POS-C037013,O=C(O)C1CCCN(C(=O)N2CCCC2)C1,train,8,0,1,448463
pos,POS-C037014,O=C(O)C1CCCN(C(=O)NC2CCCC2)C1,train,8,0,1,506332
pos,POS-C037016,O=C(O)C1CCCN(C(=O)OCc2ccccc2)C1,train,5,0,1,70447
pos,POS-C037017,O=C(O)C1CCCN(C(=O)c2c(F)cccc2Cl)C1,train,8,0,1,39460
pos,POS-C037018,O=C(O)C1CCCN(C(=O)c2cc(Cl)ccc2F)C1,train,8,0,1,39512
pos,POS-C037022,O=C(O)C1CCCN(C(=O)c2ccccc2)C1,train,8,0,1,44345
pos,POS-C037023,O=C(O)C1CCCN(C(=O)c2ccccc2F)C1,train,8,0,1,41849
pos,POS-C037025,O=C(O)C1CCCN(C(=O)c2ccco2)C1,train,8,0,1,15100
pos,POS-C037026,O=C(O)C1CCCN(C(=O)c2ccnc(OC3CCOC3)c2)C1,train,5,0,1,143044
pos,POS-C037027,O=C(O)C1CCCN(C(=O)c2ccncc2)C1,train,8,0,1,450013
pos,POS-C037028,O=C(O)C1CCCN(C(=O)c2cnn(C(F)F)c2)C1,train,5,0,1,14205
pos,POS-C037029,O=C(O)C1CCCN(C2CCCN(c3ccccc3)C2=O)C1,train,8,0,1,186718
pos,POS-C037031,O=C(O)C1CCCN(Cc2ccccc2Cl)C1,train,8,0,1,44978
pos,POS-C037032,O=C(O)C1CCCN(S(=O)(=O)N(Cc2ccccc2)C2CC2)C1,train,5,0,1,463944
pos,POS-C037033,O=C(O)C1CCCN(S(=O)(=O)c2ccccc2)C1,train,5,0,1,28628
pos,POS-C037034,O=C(O)C1CCCN(S(=O)(=O)c2cccs2)C1,train,5,0,1,4115
pos,POS-C037035,O=C(O)C1CCCN(c2ccc(-c3ccc(F)cc3)nn2)C1,train,8,0,1,126512
pos,POS-C037036,O=C(O)C1CCCN(c2ccccn2)C1,train,8,0,1,15669
pos,POS-C037037,O=C(O)C1CCCN(c2cnccn2)C1,train,8,0,1,3194
pos,POS-C037038,O=C(O)C1CCCN(c2nc(C3CC3)ns2)C1,train,8,0,1,16339
pos,POS-C037039,O=C(O)C1CCCN(c2nc3ccccc3s2)C1,train,8,0,1,42144
pos,POS-C037040,O=C(O)C1CCCN(c2ncccc2C(F)(F)F)C1,train,8,0,1,449504
pos,POS-C037042,O=C(O)C1CCCN(c2ncccn2)C1,train,8,0,1,3260
pos,POS-C037043,O=C(O)C1CCCN(c2nccs2)C1,train,9,0,1,441227
pos,POS-C037044,O=C(O)C1CCCN(c2ncnc3sccc23)C1,train,6,0,1,25537
pos,POS-C037045,O=C(O)C1CCCN1C(=O)C1CCCC1,train,8,0,1,18221
pos,POS-C037047,O=C(O)C1CCCN1C(=O)NC1CCCCC1,train,8,0,1,506350
pos,POS-C037048,O=C(O)C1CCCN1C(=O)Nc1cccc(Cl)c1,train,5,0,1,25047
pos,POS-C037049,O=C(O)C1CCCN1C(=O)Nc1ccccc1,train,5,0,1,450078
pos,POS-C037051,O=C(O)C1CCCN1C(=O)c1ccc(F)cc1,train,8,0,1,23849
pos,POS-C037052,O=C(O)C1CCCN1C(=O)c1cccc(F)c1Cl,train,8,0,1,22264
pos,POS-C037053,O=C(O)C1CCCN1C(=O)c1ccccc1,train,8,0,1,25984
pos,POS-C037054,O=C(O)C1CCCN1C(=O)c1ccncc1,train,8,0,1,13360
pos,POS-C037055,O=C(O)C1CCCN1C1CCNC1,train,5,0,1,443172
pos,POS-C037056,O=C(O)C1CCCN1Cc1ccc(Cl)cc1,train,8,0,1,26319
pos,POS-C037057,O=C(O)C1CCCN1Cc1ccc(F)cc1,train,8,0,1,26595
pos,POS-C037058,O=C(O)C1CCCN1Cc1coc(-c2ccccc2C(F)(F)F)n1,train,8,0,1,123145
pos,POS-C037061,O=C(O)C1CCCN1S(=O)(=O)c1cccc2cccc(Cl)c12,train,5,0,1,512748
pos,POS-C037063,O=C(O)C1CCCN1c1ccccc1,train,8,0,1,14621
pos,POS-C037064,O=C(O)C1CCCN1c1ncc(C(F)(F)F)cc1Cl,train,8,0,1,10209
pos,POS-C037066,O=C(O)C1CCCN1c1ncnc2ccccc12,train,8,0,1,40267
pos,POS-C037067,O=C(O)C1CCCN1c1ncnc2sccc12,train,8,0,1,504172
pos,POS-C037068,O=C(O)C1CCCc2[nH]cnc21,train,8,0,1,435079
pos,POS-C037069,O=C(O)C1CCCc2[nH]ncc21,train,8,0,1,435049
pos,POS-C037071,O=C(O)C1CCCc2scnc21,train,5,0,1,438918
pos,POS-C037072,O=C(O)C1CCCn2cc(C(F)(F)F)nc21,train,8,0,1,446114
pos,POS-C037073,O=C(O)C1CCCn2ccnc21,train,5,0,1,435044
pos,POS-C037074,O=C(O)C1CCCn2ncnc21,train,8,0,1,434389
pos,POS-C037075,O=C(O)C1CCN(C(=O)C2CC2)CC1,train,8,0,1,447164
pos,POS-C037076,O=C(O)C1CCN(C(=O)C2CC2c2ccc3ccccc3c2)C1,train,5,0,1,250601
pos,POS-C037078,O=C(O)C1CCN(C(=O)N2CCC(Cc3ccccc3)CC2)CC1,train,8,0,1,268359
pos,POS-C037080,O=C(O)C1CCN(C(=O)NC2CC2)CC1,train,8,0,1,5196
pos,POS-C037081,O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)no2)C1,train,5,0,1,88045
pos,POS-C037082,O=C(O)C1CCN(C(=O)c2cc(-c3ccccc3)ns2)C1,train,5,0,1,87930
pos,POS-C037083,O=C(O)C1CCN(C(=O)c2cc(Cl)ccc2F)CC1,train,8,0,1,39499
pos,POS-C037084,O=C(O)C1CCN(C(=O)c2ccc(C(F)(F)F)cn2)C1,train,10,0,1,505286
pos,POS-C037085,O=C(O)C1CCN(C(=O)c2ccc(Cl)cc2)CC1,train,8,0,1,41378
pos,POS-C037086,O=C(O)C1CCN(C(=O)c2ccc(F)cc2)CC1,train,8,0,1,41888
pos,POS-C037089,O=C(O)C1CCN(C(=O)c2cccc(-n3ccc(C(F)(F)F)n3)c2)C1,train,8,0,1,120533
pos,POS-C037090,O=C(O)C1CCN(C(=O)c2ccccc2)CC1,train,8,0,1,44404
pos,POS-C037091,O=C(O)C1CCN(C(=O)c2ccccn2)CC1,train,8,0,1,450042
pos,POS-C037092,O=C(O)C1CCN(C(=O)c2cccnc2)CC1,train,8,0,1,449971
pos,POS-C037093,O=C(O)C1CCN(C(=O)c2ccco2)CC1,train,8,0,1,15127
pos,POS-C037094,O=C(O)C1CCN(CC(F)(F)F)C1,train,8,0,1,431204
pos,POS-C037096,O=C(O)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1,train,5,0,1,147519
pos,POS-C037097,O=C(O)C1CCN(c2ccc(C(F)(F)F)cn2)CC1,train,17,0,2,449512
pos,POS-C037098,O=C(O)C1CCN(c2ccc(Cl)cn2)CC1,train,8,0,1,14048
pos,POS-C037099,O=C(O)C1CCN(c2ccc3nccnc3n2)CC1,train,5,0,1,42337
pos,POS-C037100,O=C(O)C1CCN(c2cccc(Br)n2)CC1,train,5,0,1,13899
pos,POS-C037101,O=C(O)C1CCN(c2ccccc2)C1,train,8,0,1,14796
pos,POS-C037103,O=C(O)C1CCN(c2ccccc2F)C1,train,16,0,1,12799
pos,POS-C037104,O=C(O)C1CCN(c2ccncc2)C1,train,5,0,1,2629
pos,POS-C037105,O=C(O)C1CCN(c2cnccn2)CC1,train,8,0,1,3247
pos,POS-C037106,O=C(O)C1CCN(c2nc3ccccc3s2)CC1,train,8,0,1,42131
pos,POS-C037107,O=C(O)C1CCN(c2nccs2)CC1,train,8,0,1,441203
pos,POS-C037109,O=C(O)C1CCN1C(=O)c1ccccc1,train,5,0,1,12223
pos,POS-C037110,O=C(O)C1CCN1C1CCCC1,train,8,0,1,442820
pos,POS-C037113,O=C(O)C1CCNc2cc(F)ccc21,train,5,0,1,210
pos,POS-C037115,O=C(O)C1CCS(=O)(=O)C12CN(C(=O)CCc1ccccc1Cl)C2,train,5,0,1,133678
pos,POS-C037117,O=C(O)C1CCc2cn[nH]c2C1,train,8,0,1,434889
pos,POS-C037118,O=C(O)C1CCc2nccn21,train,7,0,1,433786
pos,POS-C037119,O=C(O)C1CCc2ncncc2C1,train,8,0,1,559015
pos,POS-C037121,O=C(O)C1CCc2nnc(C(F)F)n2C1,train,7,0,1,438749
pos,POS-C037124,O=C(O)C1CCn2ccnc2C1,train,6,0,1,435073
pos,POS-C037125,O=C(O)C1CCn2cncc2C1,train,8,0,1,435028
pos,POS-C037126,O=C(O)C1CN(C(=O)C2CC23CC3)c2ccccc21,train,8,0,1,91549
pos,POS-C037129,O=C(O)C1CN(C2CCCCC2)C1,train,8,0,1,447287
pos,POS-C037131,O=C(O)C1CN(Cc2ccccc2)CC1C(F)(F)F,train,8,0,1,507391
pos,POS-C037133,O=C(O)C1CN=C(c2ccccc2)NC1,train,8,0,1,13002
pos,POS-C037137,O=C(O)C1CNc2ccccc21,train,5,0,1,446485
pos,POS-C037139,O=C(O)C1CSC(Cc2ccc(F)cc2)C(=O)N1,train,8,0,1,23992
pos,POS-C037140,O=C(O)C1CSC(Cc2ccccc2)C(=O)N1,train,8,0,1,505614
pos,POS-C037142,O=C(O)C1CSC(c2ccccc2O)=N1,train,8,0,1,9925
pos,POS-C037143,O=C(O)C1CSCN1,train,5,0,1,424768
pos,POS-C037145,O=C(O)C1Cc2cccnc2C1,train,8,0,1,446477
pos,POS-C037147,O=C(O)C1NCCC1C1CCCO1,train,8,0,1,443091
pos,POS-C037148,O=C(O)C1NCCC1c1ccccc1,train,8,0,1,14613
pos,POS-C037149,O=C(O)C1NCCOc2ccc(Br)cc21,train,5,0,1,36
pos,POS-C037150,O=C(O)C1NCCc2sccc21,train,8,0,1,438910
pos,POS-C037151,O=C(O)C1c2ccccc2CCN1C(=O)CCC1CCCO1,train,5,0,1,185608
pos,POS-C037152,O=C(O)C1c2ccccc2OCCN1C(=O)C1CCC(F)(F)CC1,train,1,0,1,174381
pos,POS-C037153,O=C(O)C1c2ccccc2OCCN1C(=O)Cn1nccn1,train,5,0,1,509622
pos,POS-C037154,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,8,0,1,364206
pos,POS-C037155,O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@H](O)[C@@H](O)[C@@H]1O,train,8,0,1,364175
pos,POS-C037156,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,8,0,1,364193
pos,POS-C037157,O=C(O)CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2)OC[C@H]2c4cc5c(cc4O[C@@H]32)OCO5)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,376331
pos,POS-C037158,O=C(O)CC(CNC(=O)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,train,5,0,1,279200
pos,POS-C037159,O=C(O)CC(NC(=O)C1CCCC1)c1ccccn1,train,5,0,1,71585
pos,POS-C037160,O=C(O)CC(NC(=O)Cn1c(=O)[nH]c2ccccc21)c1cccs1,train,5,0,1,124444
pos,POS-C037161,O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1,train,5,0,1,467655
pos,POS-C037162,O=C(O)CC(NC(=O)c1ccc2c(c1)CCC(=O)N2)c1cccs1,train,5,0,1,164807
pos,POS-C037164,O=C(O)CC(NC(=O)c1ccncc1)c1ccc(F)cc1F,train,8,0,1,83501
pos,POS-C037166,O=C(O)CC(Nc1nc(-c2ccccc2)nc2ccccc12)C(=O)O,train,8,0,1,202160
pos,POS-C037167,O=C(O)CC/C(=N/NC(=O)CCc1ccccc1)c1ccccc1,train,5,0,1,252719
pos,POS-C037169,O=C(O)CC1(CNC(=O)CCc2c[nH]c3ccccc23)CCCCC1,train,5,0,1,296596
pos,POS-C037171,O=C(O)CC1(NC(=O)C2CCc3cncn3C2)CCCOC1,train,8,0,1,459931
pos,POS-C037174,O=C(O)CC1=NN(c2ccccc2)C(=O)C1,train,8,0,1,10841
pos,POS-C037175,O=C(O)CC1=NNC(=O)C1,train,8,0,1,427635
pos,POS-C037176,O=C(O)CC1C(=O)NCCN1Cc1c(F)cccc1Cl,train,5,0,1,451384
pos,POS-C037177,O=C(O)CC1C(=O)NCCN1Cc1ccc(F)cc1Cl,train,8,0,1,451376
pos,POS-C037178,O=C(O)CC1C(=O)NCCN1Cc1cccc(C(F)(F)F)c1,train,9,0,1,509763
pos,POS-C037183,O=C(O)CC1CCC(=O)NC1,train,8,0,1,431550
pos,POS-C037184,O=C(O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1,train,5,0,1,375351
pos,POS-C037186,O=C(O)CC1CCC2(CC1)CCN(c1cc(OC(F)(F)F)ccc1Cl)CC2,train,6,0,1,261181
pos,POS-C037187,O=C(O)CC1CCCC(=O)N1,train,5,0,1,431509
pos,POS-C037190,O=C(O)CC1CCCCN1C(=O)c1cncs1,train,5,0,1,15863
pos,POS-C037191,O=C(O)CC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCC2,train,5,0,1,147451
pos,POS-C037192,O=C(O)CC1CCCCNC1=O,train,5,0,1,501768
pos,POS-C037193,O=C(O)CC1CCCN(C(=O)CCc2ccccc2C(F)(F)F)C1,train,8,0,1,179103
pos,POS-C037195,O=C(O)CC1CCCN(S(=O)(=O)c2ccccc2)C1,train,5,0,1,48020
pos,POS-C037198,O=C(O)CC1CCCN1C(=O)CCn1ccnc1,train,5,0,1,30361
pos,POS-C037199,O=C(O)CC1CCCN1C(=O)Cc1ccsc1,train,5,0,1,28437
pos,POS-C037201,O=C(O)CC1CCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1,train,5,0,1,451444
pos,POS-C037202,O=C(O)CC1CCCc2c1[nH]c1ccccc21,train,8,0,1,64764
pos,POS-C037204,O=C(O)CC1CCN(C(=O)C2CCC=CCC2)CC1,train,5,0,1,113220
pos,POS-C037206,O=C(O)CC1CCN(C(=O)CCc2ccsc2)CC1,train,5,0,1,74608
pos,POS-C037207,O=C(O)CC1CCN(C(=O)Cc2cccs2)CC1,train,5,0,1,47727
pos,POS-C037210,O=C(O)CC1CCn2cncc2C1,train,8,0,1,441146
pos,POS-C037211,O=C(O)CC1CN(C(=O)C2Cc3ccccc32)CCO1,train,5,0,1,97867
pos,POS-C037212,O=C(O)CC1CN(C(=O)c2cc3ccccc3[nH]2)CCO1,train,5,0,1,93658
pos,POS-C037213,O=C(O)CC1CN(C(=O)c2cncn2-c2ccccc2)CCO1,train,8,0,1,131223
pos,POS-C037214,O=C(O)CC1CN(S(=O)(=O)c2cccnc2)CCO1,train,5,0,1,15945
pos,POS-C037215,O=C(O)CC1CNc2ccccc21,train,8,0,1,1679
pos,POS-C037217,O=C(O)CC1COCCN1C(=O)Cc1ccncc1,train,8,0,1,45628
pos,POS-C037218,O=C(O)CC1COCCN1C(=O)c1ccc(Cl)cn1,train,5,0,1,25057
pos,POS-C037219,O=C(O)CC1COCCN1C(=O)c1cccs1,train,5,0,1,15185
pos,POS-C037220,O=C(O)CC1COCCN1C(=O)c1ccsc1,train,5,0,1,15180
pos,POS-C037222,O=C(O)CC1NCCc2ccccc21,train,8,0,1,14694
pos,POS-C037223,O=C(O)CC1SC(N2CCCC2)=NC1=O,train,8,0,1,441327
pos,POS-C037224,O=C(O)CC1SC(Nc2ccccc2)=NC1=O,train,5,0,1,10854
pos,POS-C037225,O=C(O)CCC(=O)N1CCOC(c2ccc(F)cc2)C1,train,5,0,1,66289
pos,POS-C037226,O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12,train,5,0,1,529313
pos,POS-C037227,O=C(O)CCC(=O)N1CCc2sccc2C1,train,5,0,1,15048
pos,POS-C037230,O=C(O)CCC(=O)Nc1ccc(Br)c2cccnc12,train,5,0,1,36372
pos,POS-C037231,O=C(O)CCC(=O)Nc1ccc(Br)cn1,train,15,0,1,445945
pos,POS-C037233,O=C(O)CCC(=O)Nc1ccc(OCCOc2ccccc2)cc1,train,5,0,1,215827
pos,POS-C037234,O=C(O)CCC(=O)Nc1ccc(Oc2ccc3c(c2)OCO3)cc1,train,8,0,1,163039
pos,POS-C037237,O=C(O)CCC(=O)Nc1cccc(OCCc2ccccc2)c1,train,5,0,1,215717
pos,POS-C037239,O=C(O)CCC(CP(=O)(O)O)C(=O)O,train,5,0,1,428772
pos,POS-C037240,O=C(O)CCC(Nc1ncnc2ccccc12)C(=O)O,train,5,0,1,40559
pos,POS-C037241,O=C(O)CCC1(c2ccccc2)NC(=O)NC1=O,train,5,0,1,24537
pos,POS-C037242,O=C(O)CCC1=NCCCN1,train,5,0,1,431717
pos,POS-C037245,O=C(O)CCC1CCCCN1C(=O)NCc1cccc(Cl)c1,train,5,0,1,144781
pos,POS-C037248,O=C(O)CCC1CCCN(C(=O)CCn2cncn2)C1,train,5,0,1,51598
pos,POS-C037250,O=C(O)CCC1CCCN(C(=O)CNC(=O)c2cccs2)C1,train,5,0,1,106021
pos,POS-C037251,O=C(O)CCC1CCCN(C(=O)Nc2cncc(F)c2)C1,train,5,0,1,71260
pos,POS-C037253,O=C(O)CCC1CCCN(S(=O)(=O)CCC2CCC2)C1,train,5,0,1,79715
pos,POS-C037255,O=C(O)CCC1CCN(C(=O)CCc2cccs2)CC1,train,8,0,1,109429
pos,POS-C037257,O=C(O)CCC1CCN(C(=O)c2cn[nH]c2)CC1,train,5,0,1,30304
pos,POS-C037258,O=C(O)CCC1CCN(S(=O)(=O)N2CCOCC2)C1,train,5,0,1,19110
pos,POS-C037262,O=C(O)CCCCCC(=O)N/N=C/c1ccccc1C(=O)O,train,5,0,1,99716
pos,POS-C037263,O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2,train,8,0,1,361250
pos,POS-C037264,O=C(O)CCCCCCCCCCCNC(=O)NC1CCCCC1,train,8,0,1,273314
pos,POS-C037266,O=C(O)CCCCCCCNC(=O)c1ccccc1O,train,5,0,1,109506
pos,POS-C037268,O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1,train,16,0,1,415904
pos,POS-C037269,O=C(O)CCCCNC(=O)C1CCc2ncncc2C1,train,5,0,1,73662
pos,POS-C037270,O=C(O)CCCCNC(=O)COc1ccc(Cl)c2cccnc12,train,8,0,1,129586
pos,POS-C037271,O=C(O)CCCCNC(=O)c1cc(F)ccc1F,train,5,0,1,25224
pos,POS-C037272,O=C(O)CCCCNC(=O)c1ccc(-c2ccn[nH]2)cc1,train,5,0,1,96647
pos,POS-C037273,O=C(O)CCCCNC(=O)c1ccc2nccnc2c1,train,5,0,1,454158
pos,POS-C037274,O=C(O)CCCCNC(=O)c1occc1-c1ccccc1,train,5,0,1,132725
pos,POS-C037275,O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,train,13,0,1,503250
pos,POS-C037276,O=C(O)CCCC[C@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O,train,5,0,1,5325
pos,POS-C037277,O=C(O)CCCN1CCC(O[C@@H](c2ccc(Cl)cc2)c2ccccn2)CC1,train,37,0,1,319311
pos,POS-C037278,O=C(O)CCCN1CCOC(c2ccc(OC(F)F)cc2)C1,train,8,0,1,102211
pos,POS-C037279,O=C(O)CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3,train,5,0,1,392458
pos,POS-C037281,O=C(O)CCCNc1nc2ccccc2o1,train,8,0,1,13191
pos,POS-C037282,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,train,8,0,1,72919
pos,POS-C037283,O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1,train,8,0,1,477813
pos,POS-C037284,O=C(O)CCN(C(=O)c1cccc2scnc12)C1CCOCC1,train,5,0,1,135093
pos,POS-C037286,O=C(O)CCN(C(=O)c1nccc2occc12)C1CCOCC1,train,5,0,1,517922
pos,POS-C037289,O=C(O)CCN(CC1CCCO1)C(=O)c1ccc2[nH]ncc2c1,train,5,0,1,139077
pos,POS-C037290,O=C(O)CCN(CC1CCCO1)C(=O)c1cnn2cccc(Cl)c12,train,5,0,1,133392
pos,POS-C037293,O=C(O)CCN(Cc1ccccc1)C(=O)c1ccnnc1,train,8,0,1,90727
pos,POS-C037295,O=C(O)CCN1C(=O)CCc2ccccc21,train,8,0,1,26014
pos,POS-C037296,O=C(O)CCN1C(=O)CSc2ccccc21,train,5,0,1,12253
pos,POS-C037297,O=C(O)CCN1C(=O)c2cccnc2C1=O,train,5,0,1,8539
pos,POS-C037299,O=C(O)CCN1CCCS1(=O)=O,train,5,0,1,428752
pos,POS-C037300,O=C(O)CCN1CCN(C(=O)c2cccc3ccccc23)CC1,train,5,0,1,217366
pos,POS-C037301,O=C(O)CCN1CCc2ccccc2C1c1cccs1,train,8,0,1,132486
pos,POS-C037302,O=C(O)CCN1Cc2ccccc2C1=O,train,8,0,1,12159
pos,POS-C037303,O=C(O)CCNC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,train,5,0,1,265659
pos,POS-C037304,O=C(O)CCNC(=O)c1cc2c(s1)CCCCC2,train,5,0,1,47732
pos,POS-C037306,O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,train,8,0,1,162421
pos,POS-C037308,O=C(O)CCNC(=O)c1ccc2c(c1)OCC(=O)N2,train,5,0,1,24562
pos,POS-C037312,O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1,train,5,0,1,336523
pos,POS-C037314,O=C(O)CCSC(SCCc1ccccc1)c1ccc(/C=C/c2ccnc3cc(Cl)ccc23)cc1,train,5,0,1,401854
pos,POS-C037315,O=C(O)CCSc1nc2ccccc2n1C1CCCCC1,train,9,0,1,142292
pos,POS-C037317,O=C(O)CCSc1nnc(-c2cccc3ccccc23)o1,train,10,0,1,84048
pos,POS-C037318,O=C(O)CC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,train,5,0,1,94380
pos,POS-C037320,O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1,train,8,0,1,553299
pos,POS-C037323,O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1,train,5,0,1,333156
pos,POS-C037324,O=C(O)CCc1ccc2ccccc2n1,train,8,0,1,22984
pos,POS-C037325,O=C(O)CCc1ccc2cccnc2c1,train,8,0,1,22992
pos,POS-C037326,O=C(O)CCc1ccnc2ccccc12,train,8,0,1,23045
pos,POS-C037331,O=C(O)CCc1cnco1,train,5,0,1,557621
pos,POS-C037332,O=C(O)CCc1cscn1,train,7,0,1,430236
pos,POS-C037333,O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,train,16,0,1,202644
pos,POS-C037334,O=C(O)CCc1nc2c(=O)[nH]c(SCC(=O)Nc3cccc(Cl)c3)nc2[nH]c1=O,train,5,0,1,521891
pos,POS-C037335,O=C(O)CCc1nc2c(Cl)cccc2[nH]1,train,8,0,1,8843
pos,POS-C037336,O=C(O)CCc1nc2c(F)cccc2[nH]1,train,8,0,1,503427
pos,POS-C037337,O=C(O)CCc1nc2cc(C(F)(F)F)ccc2s1,train,8,0,1,19981
pos,POS-C037340,O=C(O)CCc1nc2ccccc2[nH]c1=O,train,5,0,1,10766
pos,POS-C037342,O=C(O)CCc1nc2ccccc2s1,train,8,0,1,9744
pos,POS-C037343,O=C(O)CCc1nccc2c1[nH]c1ccccc12,train,7,0,1,509058
pos,POS-C037345,O=C(O)CCn1c(SCCc2ccccc2)nc2ccccc21,train,8,0,1,210021
pos,POS-C037346,O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2,train,13,0,1,486739
pos,POS-C037348,O=C(O)CCn1ccc2ccccc21,train,5,0,1,447857
pos,POS-C037349,O=C(O)CCn1ccccc1=O,train,5,0,1,439159
pos,POS-C037350,O=C(O)CCn1cccn1,train,8,0,1,430406
pos,POS-C037351,O=C(O)CCn1ccnc1,train,8,0,1,430511
pos,POS-C037352,O=C(O)CCn1ccnn1,train,8,0,1,427729
pos,POS-C037353,O=C(O)CCn1cnc2cc(F)c(F)cc21,train,8,0,1,7792
pos,POS-C037355,O=C(O)CCn1cnc2ccccc2c1=O,train,8,0,1,10663
pos,POS-C037356,O=C(O)CCn1cnc2ccsc2c1=O,train,8,0,1,445829
pos,POS-C037357,O=C(O)CCn1cnccc1=O,train,8,0,1,433890
pos,POS-C037358,O=C(O)CCn1cncn1,train,5,0,1,427703
pos,POS-C037359,O=C(O)CCn1nc2ccccn2c1=O,train,5,0,1,446433
pos,POS-C037361,O=C(O)CCn1ncc2c1CCCC2,train,9,0,1,502955
pos,POS-C037362,O=C(O)CCn1sc2ccccc2c1=O,train,8,0,1,9906
pos,POS-C037363,O=C(O)CN(C(=O)C1CCCC(C(F)(F)F)C1)C1CC1,train,5,0,1,48658
pos,POS-C037365,O=C(O)CN(C(=O)c1ccnc2cc(Cl)ccc12)C1CC1,train,7,0,1,456112
pos,POS-C037366,O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O,train,7,0,1,337387
pos,POS-C037367,O=C(O)CN(CC1CC1)C(=O)Cc1ccc(Cl)cc1,train,5,0,1,65527
pos,POS-C037368,O=C(O)CN(CC1CC1)C(=O)Cn1ccc(=O)[nH]c1=O,train,5,0,1,27920
pos,POS-C037369,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,train,10,0,1,5335
pos,POS-C037370,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,train,5,0,1,78585
pos,POS-C037372,O=C(O)CN(Cc1ccc(Cl)cc1)C(=O)c1ccnnc1,train,5,0,1,57360
pos,POS-C037373,O=C(O)CN(Cc1ccccn1)S(=O)(=O)c1cccc(Cl)c1,train,5,0,1,58951
pos,POS-C037374,O=C(O)CN1C(=O)CCCc2ccccc21,train,8,0,1,25861
pos,POS-C037376,O=C(O)CN1C(=O)CCc2ccccc21,train,5,0,1,12149
pos,POS-C037379,O=C(O)CN1CC(C(F)(F)F)CCC1=O,train,5,0,1,434804
pos,POS-C037380,O=C(O)CN1CCC(NS(=O)(=O)c2cc(F)cc(Cl)c2)CC1,train,5,0,1,44880
pos,POS-C037381,O=C(O)CN1CCC(c2ccccc2)NC1=O,train,8,0,1,450060
pos,POS-C037382,O=C(O)CN1CCCC1,train,8,0,1,500804
pos,POS-C037383,O=C(O)CN1CCCCC1=O,train,5,0,1,431563
pos,POS-C037384,O=C(O)CN1CCCCCC1=O,train,5,0,1,501750
pos,POS-C037385,O=C(O)CN1CCCCCCC1=O,train,8,0,1,443038
pos,POS-C037386,O=C(O)CN1CCCN(C(=O)OCc2ccccc2)CC1,train,8,0,1,105974
pos,POS-C037387,O=C(O)CN1CCCN(c2ccccc2)CC1,train,8,0,1,48741
pos,POS-C037388,O=C(O)CN1CCCNC1=O,train,8,0,1,557354
pos,POS-C037389,O=C(O)CN1CCN(C2CC2)C1=O,train,8,0,1,435793
pos,POS-C037392,O=C(O)CN1CCn2ccnc2C1,train,8,0,1,435328
pos,POS-C037393,O=C(O)CN1Cc2ccccc2C1,train,5,0,1,1763
pos,POS-C037394,O=C(O)CN1Cc2ccccc2C1=O,train,8,0,1,9834
pos,POS-C037395,O=C(O)CN1N=C(C(F)(F)F)CC1=O,train,5,0,1,429640
pos,POS-C037398,O=C(O)CNC(=O)C1CCC1,train,5,0,1,431540
pos,POS-C037400,O=C(O)CNC(=O)C1CCCCC1,train,5,0,1,442999
pos,POS-C037402,O=C(O)CNC(=O)CC1S/C(=N\N=C\c2c(-c3ccccc3)[nH]c3ccccc23)NC1=O,train,8,0,1,330772
pos,POS-C037403,O=C(O)CNC(=O)CCc1ccccc1,train,5,0,1,15030
pos,POS-C037404,O=C(O)CNC(=O)CN1CCC(c2nc3cc(Cl)ccc3o2)CC1,train,8,0,1,133397
pos,POS-C037406,O=C(O)CNC(=O)Cc1ccc(NC(=O)C2CCCCO2)cc1,train,5,0,1,143034
pos,POS-C037407,O=C(O)CNC(=O)Cc1ccc(O)cc1,train,5,0,1,2240
pos,POS-C037409,O=C(O)CNC(=O)NC1CCCCC1,train,5,0,1,559296
pos,POS-C037410,O=C(O)CNC(=O)Nc1cccc(Cl)c1,train,5,0,1,446037
pos,POS-C037412,O=C(O)CNC(=O)Nc1ccccc1F,train,5,0,1,446172
pos,POS-C037413,O=C(O)CNC(=O)[C@@H]1CCCN1,train,5,0,1,431736
pos,POS-C037414,O=C(O)CNC(=O)c1c(-c2ccccc2)oc2ccc(OCc3ccccc3)cc12,train,5,0,1,362115
pos,POS-C037415,O=C(O)CNC(=O)c1c(=O)cc(CCc2ccccc2)n2[nH]cnc12,train,16,0,1,165322
pos,POS-C037416,O=C(O)CNC(=O)c1c(F)cccc1Cl,train,5,0,1,444499
pos,POS-C037417,O=C(O)CNC(=O)c1c(F)cccc1F,train,5,0,1,444580
pos,POS-C037418,O=C(O)CNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O,train,10,0,1,241765
pos,POS-C037419,O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O,train,5,0,1,127758
pos,POS-C037421,O=C(O)CNC(=O)c1cc2c(s1)CCCC2,train,5,0,1,15053
pos,POS-C037422,O=C(O)CNC(=O)c1ccc(NC(=O)CC2C=CCC2)cc1,train,5,0,1,517774
pos,POS-C037424,O=C(O)CNC(=O)c1ccc2sccc2c1,train,5,0,1,21388
pos,POS-C037425,O=C(O)CNC(=O)c1ccccc1,train,10,0,1,446566
pos,POS-C037427,O=C(O)CNC(=O)c1ccccc1F,train,5,0,1,559982
pos,POS-C037428,O=C(O)CNC(=O)c1ccccn1,train,8,0,1,438360
pos,POS-C037433,O=C(O)CNC1CCCCC1,train,8,0,1,501970
pos,POS-C037434,O=C(O)CNC1Cc2ccccc2C1,train,5,0,1,14629
pos,POS-C037435,O=C(O)CNS(=O)(=O)C1CN(C(=O)c2ccccc2)C1,train,5,0,1,26884
pos,POS-C037436,O=C(O)CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1,train,4,0,1,24962
pos,POS-C037437,O=C(O)CNc1ccc(C(F)(F)F)cn1,train,8,0,1,437871
pos,POS-C037438,O=C(O)CNc1ccc(Cl)cc1,train,8,0,1,438245
pos,POS-C037439,O=C(O)CNc1cccc(C(F)(F)F)c1,train,8,0,1,559928
pos,POS-C037443,O=C(O)CNc1nc(C(F)(F)F)nc2ccccc12,train,8,0,1,19955
pos,POS-C037444,O=C(O)CNc1nc2ccccc2s1,train,8,0,1,445613
pos,POS-C037445,O=C(O)CNc1ncccn1,train,5,0,1,430160
pos,POS-C037446,O=C(O)CNc1ncnc2ccccc12,train,8,0,1,9469
pos,POS-C037447,O=C(O)CNc1ncnc2sc3c(c12)CCCC3,train,8,0,1,25521
pos,POS-C037448,O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,train,10,0,1,461156
pos,POS-C037450,O=C(O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1,train,5,0,1,355538
pos,POS-C037452,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,train,13,0,1,319306
pos,POS-C037453,O=C(O)COc1ccc(C(=O)N2CC=CCC2)cc1,train,5,0,1,64942
pos,POS-C037454,O=C(O)COc1ccc(NC(=O)CC2CCS(=O)(=O)C2)cc1Cl,train,5,0,1,65642
pos,POS-C037456,O=C(O)COc1ccc2c(=O)c3ccccc3oc2c1,train,5,0,1,81694
pos,POS-C037457,O=C(O)COc1ccc2ccc(=O)oc2c1,train,5,0,1,20323
pos,POS-C037458,O=C(O)COc1cccc(C(=O)N2CCCC3(CCOCC3)C2)c1,train,8,0,1,229963
pos,POS-C037461,O=C(O)COc1cccc2cccnc12,train,8,0,1,21222
pos,POS-C037462,O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,train,5,0,1,546777
pos,POS-C037464,O=C(O)CP(=O)(O)O,train,4,0,1,404830
pos,POS-C037465,O=C(O)CS(=O)(=O)CCN1CCC(c2nc3ccccc3s2)CC1,train,5,0,1,519008
pos,POS-C037466,O=C(O)CS(=O)(=O)CCN1CCN(c2ccc(F)cc2)CC1,train,8,0,1,73283
pos,POS-C037467,O=C(O)CSCC(=O)NC1CCSC1=O,train,5,0,1,558286
pos,POS-C037470,O=C(O)CSc1nnc(-c2ccc(F)cc2)n1CC1CCCO1,train,8,0,1,92987
pos,POS-C037471,O=C(O)CSc1nnc(-c2ccc3c(c2)OCO3)o1,train,8,0,1,504902
pos,POS-C037472,O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12,train,26,0,1,158438
pos,POS-C037474,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,train,5,0,1,453549
pos,POS-C037476,O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,train,13,0,1,494871
pos,POS-C037477,O=C(O)C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21,train,5,0,1,550946
pos,POS-C037479,O=C(O)Cc1[nH]nc2ccccc12,train,8,0,1,445318
pos,POS-C037481,O=C(O)Cc1c[nH]c2ncccc12,train,8,0,1,445326
pos,POS-C037482,O=C(O)Cc1cc(-c2ccccc2)on1,train,5,0,1,21196
pos,POS-C037483,O=C(O)Cc1cc(=O)n(-c2ccc(F)cc2)[nH]1,train,8,0,1,448703
pos,POS-C037484,O=C(O)Cc1cc(C2CC2)no1,train,5,0,1,439087
pos,POS-C037486,O=C(O)Cc1cc2ccccc2c(=O)o1,train,5,0,1,20290
pos,POS-C037489,O=C(O)Cc1ccc(=O)[nH]c1,train,8,0,1,433457
pos,POS-C037491,O=C(O)Cc1ccc(F)cn1,train,5,0,1,432824
pos,POS-C037492,O=C(O)Cc1ccc(N2CCCC2=O)cc1,train,8,0,1,26039
pos,POS-C037494,O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1,train,8,0,1,532822
pos,POS-C037495,O=C(O)Cc1ccc2[nH]c(=O)[nH]c2c1,train,5,0,1,445735
pos,POS-C037496,O=C(O)Cc1ccc2[nH]ncc2c1,train,8,0,1,445418
pos,POS-C037497,O=C(O)Cc1ccc2c(c1)NCC2,train,8,0,1,1755
pos,POS-C037498,O=C(O)Cc1ccc2cn[nH]c2c1,train,8,0,1,445310
pos,POS-C037502,O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)/C=C/c4ccc(Br)cc4)c(F)c3)nc2c1,train,4,0,1,361502
pos,POS-C037503,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,5,0,1,422866
pos,POS-C037504,O=C(O)Cc1cccc(C(=O)Nc2ncc(CC3CCCO3)s2)c1,train,5,0,1,171756
pos,POS-C037505,O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1,train,8,0,1,412376
pos,POS-C037506,O=C(O)Cc1cccc(S(=O)(=O)N2CCC(C3CCCC3)C2)c1,train,5,0,1,526292
pos,POS-C037507,O=C(O)Cc1cccc2cccnc12,train,8,0,1,448831
pos,POS-C037508,O=C(O)Cc1cccc2oc(-c3ccccc3)nc12,train,8,0,1,82964
pos,POS-C037509,O=C(O)Cc1ccccc1N1CCCC1,train,8,0,1,28208
pos,POS-C037510,O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,train,13,0,1,56115
pos,POS-C037511,O=C(O)Cc1ccn(-c2ccc(F)cc2)n1,train,8,0,1,505069
pos,POS-C037515,O=C(O)Cc1cn[nH]c1-c1ccccc1,train,9,0,1,503875
pos,POS-C037517,O=C(O)Cc1cnc[nH]1,train,5,0,1,557241
pos,POS-C037519,O=C(O)Cc1cncc2ccccc12,train,8,0,1,448782
pos,POS-C037520,O=C(O)Cc1cncs1,train,8,0,1,427543
pos,POS-C037522,O=C(O)Cc1cnn2ccccc12,train,8,0,1,445342
pos,POS-C037524,O=C(O)Cc1coc(-c2ccc(F)c(F)c2)n1,train,8,0,1,19627
pos,POS-C037525,O=C(O)Cc1coc(-c2ccc(F)cc2)n1,train,8,0,1,20132
pos,POS-C037526,O=C(O)Cc1csc(-c2ccc(F)c(F)c2)n1,train,8,0,1,19598
pos,POS-C037527,O=C(O)Cc1csc(-c2ccc(F)cc2)n1,train,8,0,1,20108
pos,POS-C037528,O=C(O)Cc1csc(-c2ccc(O)cc2)n1,train,8,0,1,21368
pos,POS-C037529,O=C(O)Cc1csc(-c2cccc(C(F)(F)F)c2)n1,train,8,0,1,34627
pos,POS-C037530,O=C(O)Cc1csc(-c2cccc(Cl)c2)n1,train,8,0,1,448604
pos,POS-C037533,O=C(O)Cc1csc(-c2ccccn2)n1,train,8,0,1,8330
pos,POS-C037534,O=C(O)Cc1csc(-c2ccco2)n1,train,8,0,1,444956
pos,POS-C037535,O=C(O)Cc1csc(C2CCOC2)n1,train,8,0,1,440675
pos,POS-C037537,O=C(O)Cc1csc(N2CCCC2=O)n1,train,8,0,1,439556
pos,POS-C037538,O=C(O)Cc1csc2nccn12,train,8,0,1,432875
pos,POS-C037539,O=C(O)Cc1csnn1,train,5,0,1,500200
pos,POS-C037540,O=C(O)Cc1n[nH]c(=O)c2ccccc12,train,8,0,1,8469
pos,POS-C037541,O=C(O)Cc1n[nH]c2c1CCCC2,train,8,0,1,441080
pos,POS-C037542,O=C(O)Cc1nc(-c2ccccc2)cs1,train,8,0,1,20951
pos,POS-C037545,O=C(O)Cc1nc2ncccn2n1,train,8,0,1,432934
pos,POS-C037546,O=C(O)Cc1ncc(Cl)cc1Cl,train,5,0,1,432371
pos,POS-C037549,O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2nccnc12,train,5,0,1,155658
pos,POS-C037550,O=C(O)Cc1nsc2ccccc12,train,5,0,1,444895
pos,POS-C037551,O=C(O)Cc1occc1C(=O)N1CCc2ccccc2CC1,train,13,0,1,467617
pos,POS-C037552,O=C(O)Cc1sc2nc3sccc3n2c1-c1ccc(Cl)cc1,train,6,0,1,115569
pos,POS-C037553,O=C(O)Cc1scnc1-c1ccccc1,train,8,0,1,20959
pos,POS-C037555,O=C(O)Cn1c(=O)[nH]c2ccccc21,train,5,0,1,445722
pos,POS-C037557,O=C(O)Cn1c(SCCOc2cccc3ccccc23)nc2ccccc21,train,8,0,1,305486
pos,POS-C037562,O=C(O)Cn1cc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)nn1,train,5,0,1,92340
pos,POS-C037563,O=C(O)Cn1cc(C(F)(F)F)ccc1=O,train,5,0,1,437343
pos,POS-C037564,O=C(O)Cn1cc(C2CC2)cn1,train,8,0,1,435036
pos,POS-C037567,O=C(O)Cn1cc(NC(=O)C2CC(=O)N(C3CCCC3)C2)cn1,train,5,0,1,106802
pos,POS-C037568,O=C(O)Cn1cc(NC(=O)C2CCC(F)(F)CC2)cn1,train,5,0,1,450160
pos,POS-C037569,O=C(O)Cn1cc(NC(=O)C2CCCCO2)cn1,train,5,0,1,16538
pos,POS-C037570,O=C(O)Cn1ccc(-c2ccccc2)n1,train,8,0,1,503672
pos,POS-C037571,O=C(O)Cn1ccc(=O)c2ccccc21,train,7,0,1,21178
pos,POS-C037573,O=C(O)Cn1ccc(NC(=O)c2ccc3c(c2)CCO3)n1,train,5,0,1,59598
pos,POS-C037574,O=C(O)Cn1ccc(NC(=O)c2cnn(C3CCCCC3)c2)n1,train,8,0,1,104005
pos,POS-C037575,O=C(O)Cn1ccc2cc(NC(=O)C3CC3)ccc21,train,7,0,1,61602
pos,POS-C037576,O=C(O)Cn1ccc2ccccc2c1=O,train,8,0,1,21157
pos,POS-C037577,O=C(O)Cn1ccccc1=O,train,5,0,1,433516
pos,POS-C037578,O=C(O)Cn1cccn1,train,5,0,1,557200
pos,POS-C037579,O=C(O)Cn1cccnc1=O,train,5,0,1,429866
pos,POS-C037581,O=C(O)Cn1ccnn1,train,5,0,1,424696
pos,POS-C037582,O=C(O)Cn1cnc(-c2ccccc2)n1,train,8,0,1,9493
pos,POS-C037584,O=C(O)Cn1cnc2ccc(F)cc2c1=O,train,8,0,1,7101
pos,POS-C037585,O=C(O)Cn1cnc2ccccc21,train,8,0,1,445426
pos,POS-C037586,O=C(O)Cn1cnc2ccccc2c1=O,train,8,0,1,8438
pos,POS-C037588,O=C(O)Cn1cnccc1=O,train,8,0,1,429876
pos,POS-C037590,O=C(O)Cn1cnnc1,train,8,0,1,424688
pos,POS-C037591,O=C(O)Cn1nc(-c2ccccc2)ccc1=O,train,8,0,1,21974
pos,POS-C037593,O=C(O)Cn1nc(C(F)(F)F)c2c1CCCC2,train,8,0,1,1254
pos,POS-C037594,O=C(O)Cn1nc(C(F)F)c2c1CCC2,train,8,0,1,439394
pos,POS-C037595,O=C(O)Cn1nc2c(cc1=O)CCCCC2,train,8,0,1,15796
pos,POS-C037596,O=C(O)Cn1nc2n(c1=O)CCCC2,train,8,0,1,435375
pos,POS-C037597,O=C(O)Cn1nc2n(c1=O)CCCCC2,train,5,0,1,441772
pos,POS-C037598,O=C(O)Cn1ncc2c(c1=O)CCCC2,train,8,0,1,446869
pos,POS-C037600,O=C(O)Cn1ncc2ccccc2c1=O,train,5,0,1,8490
pos,POS-C037601,O=C(O)Cn1ncc2cccnc21,train,8,0,1,438126
pos,POS-C037603,O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1,train,5,0,1,163126
pos,POS-C037604,O=C(O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1,train,5,0,1,412834
pos,POS-C037606,O=C(O)Cn1nnc2ccccc21,train,8,0,1,438160
pos,POS-C037607,O=C(O)Cn1nnnc1C1CC1,train,5,0,1,430808
pos,POS-C037609,O=C(O)Cn1sc2ccccc2c1=O,train,8,0,1,444948
pos,POS-C037610,O=C(O)[C@@H](Cc1ccc(O)cc1)NS(=O)(=O)c1cncc(F)c1,train,5,0,1,59447
pos,POS-C037611,O=C(O)[C@@H](Cc1ccccc1)NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12,train,5,0,1,494620
pos,POS-C037612,O=C(O)[C@@H](Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1,train,8,0,1,383900
pos,POS-C037613,O=C(O)[C@@H]1CCCCN1,train,5,0,1,500830
pos,POS-C037614,O=C(O)[C@@H]1CCCC[C@@H]1N1CCCC1=O,train,8,0,1,18262
pos,POS-C037615,O=C(O)[C@@H]1CCCC[C@@H]1n1cncn1,train,8,0,1,441708
pos,POS-C037616,O=C(O)[C@@H]1CCCN(C(=O)OCc2ccccc2)N1,train,5,0,1,45715
pos,POS-C037618,O=C(O)[C@@H]1CCCN1C(=O)Cc1ccc2c(c1)OCCO2,train,5,0,1,97919
pos,POS-C037619,O=C(O)[C@@H]1CCCN1C(=O)c1ccccn1,train,8,0,1,13339
pos,POS-C037620,O=C(O)[C@@H]1CCO[C@H]1c1nccn1-c1ccccc1,train,8,0,1,61634
pos,POS-C037621,O=C(O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1,train,5,0,1,66694
pos,POS-C037622,O=C(O)[C@@H]1CC[C@H](Cn2ccnc2)O1,train,8,0,1,441259
pos,POS-C037623,O=C(O)[C@@H]1CC[C@H](NS(=O)(=O)N2CCCC2)C1,train,5,0,1,447327
pos,POS-C037625,O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1,train,8,0,1,215357
pos,POS-C037626,O=C(O)[C@@H]1CNC[C@H]1c1ccc(F)cc1F,train,8,0,1,11305
pos,POS-C037627,O=C(O)[C@@H]1CNC[C@H]1c1cccc(F)c1,train,5,0,1,12845
pos,POS-C037628,O=C(O)[C@@H]1CNC[C@H]1c1ccccc1,train,8,0,1,14760
pos,POS-C037634,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)C(c2ccc(O)cc2)N1,train,5,0,1,204102
pos,POS-C037637,O=C(O)[C@@H]1Cc2nc[nH]c2CN1,train,8,0,1,434415
pos,POS-C037638,O=C(O)[C@H](CC(=O)N1C[C@H]2CCCC[C@H]2C1)Cc1ccccc1,train,12,0,1,535989
pos,POS-C037639,O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1,train,1,0,1,522141
pos,POS-C037640,O=C(O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2,train,5,0,1,384420
pos,POS-C037643,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,train,8,0,1,391904
pos,POS-C037645,O=C(O)[C@H](Cc1ccccc1)Nc1ncccn1,train,5,0,1,40299
pos,POS-C037647,O=C(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F,train,8,0,1,279509
pos,POS-C037649,O=C(O)[C@H]1CCCCN1,train,10,0,1,500812
pos,POS-C037650,O=C(O)[C@H]1CCCCN1C(=O)c1sc2ncccc2c1Cl,train,5,0,1,58876
pos,POS-C037651,O=C(O)[C@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2[C@H]1CN1C(=O)c2ccccc2C1=O,train,5,0,1,385206
pos,POS-C037652,O=C(O)[C@H]1CCCN(C(=O)CC(c2ccccc2)C(F)(F)F)C1,train,5,0,1,134099
pos,POS-C037654,O=C(O)[C@H]1CCCN1C(=O)C1SCCc2sccc21,train,8,0,1,507598
pos,POS-C037655,O=C(O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O,train,5,0,1,152673
pos,POS-C037656,O=C(O)[C@H]1CCCN1S(=O)(=O)c1c(F)cccc1F,train,5,0,1,11352
pos,POS-C037657,O=C(O)[C@H]1CCCN1S(=O)(=O)c1ccccc1,train,8,0,1,15272
pos,POS-C037658,O=C(O)[C@H]1CCO[C@@H]1c1cncc(-c2cccc(Cn3cccn3)c2)c1,train,7,0,1,280212
pos,POS-C037659,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)C3(F)CCOCC3)CC2)O1,train,5,0,1,152359
pos,POS-C037662,O=C(O)[C@H]1CC[C@H](c2ccccc2)N1,train,8,0,1,14634
pos,POS-C037663,O=C(O)[C@H]1CN(C(=O)CCn2ccnn2)C[C@@H]1c1ccccc1,train,8,0,1,135726
pos,POS-C037667,O=C(O)[C@H]1C[C@H]2OCC[C@H]2N1C(=O)[C@H]1C[C@H]2C=C[C@@H]1CC2,train,5,0,1,147391
pos,POS-C037670,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,10,0,1,306005
pos,POS-C037671,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,train,8,0,1,305992
pos,POS-C037672,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,train,4,0,1,306042
pos,POS-C037674,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,train,13,0,1,305963
pos,POS-C037675,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,train,13,0,1,305880
pos,POS-C037677,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,18,0,1,305885
pos,POS-C037678,O=C(O)[C@H]1[C@@H]2CC[C@@H](C2)[C@H]1NC(=O)[C@@H]1CCCO1,train,5,0,1,50740
pos,POS-C037679,O=C(O)c1[nH]ccc1-c1ccccc1,train,5,0,1,448821
pos,POS-C037680,O=C(O)c1c(-c2ccccc2)noc1C1CC1,train,5,0,1,37468
pos,POS-C037683,O=C(O)c1c(C(F)F)nc2cnccn12,train,8,0,1,436829
pos,POS-C037684,O=C(O)c1c(C(F)F)nc2n1CCCC2,train,7,0,1,439387
pos,POS-C037686,O=C(O)c1c(F)ccc2c1CNCC2,train,8,0,1,202
pos,POS-C037687,O=C(O)c1c(F)ccc2ccncc12,train,8,0,1,447451
pos,POS-C037690,O=C(O)c1c(O)cc(=O)n2c1CCC2,train,5,0,1,446641
pos,POS-C037691,O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccco1)CC2,train,7,0,1,199455
pos,POS-C037693,O=C(O)c1c[nH]c(=O)c2ccccc12,train,5,0,1,7376
pos,POS-C037694,O=C(O)c1c[nH]c2c(C(F)(F)F)cccc2c1=O,train,8,0,1,19482
pos,POS-C037695,O=C(O)c1c[nH]c2c([N+](=O)[O-])cccc2c1=O,train,5,0,1,6570
pos,POS-C037697,O=C(O)c1c[nH]c2cc(F)c(F)cc2c1=O,train,6,0,1,6234
pos,POS-C037698,O=C(O)c1c[nH]c2ccc(Cl)cc2c1=O,train,6,0,1,6375
pos,POS-C037699,O=C(O)c1c[nH]c2cccc(F)c12,train,5,0,1,444192
pos,POS-C037701,O=C(O)c1c[nH]c2ccncc2c1=O,train,8,0,1,559485
pos,POS-C037702,O=C(O)c1c[nH]c2ncccc12,train,8,0,1,437567
pos,POS-C037705,O=C(O)c1c[nH]cc1-c1ccc2c(c1)OCCO2,train,5,0,1,506869
pos,POS-C037707,O=C(O)c1c[nH]cc1-c1cnn(-c2ccccc2)c1,train,8,0,1,56642
pos,POS-C037708,O=C(O)c1c[nH]ncc1=O,train,8,0,1,427308
pos,POS-C037710,O=C(O)c1cc(-c2cc(C(=O)O)c3ccccc3n2)nc2ccccc12,train,18,0,2,273533
pos,POS-C037711,O=C(O)c1cc(-c2ccc(F)cc2)n[nH]1,train,6,0,1,7034
pos,POS-C037712,O=C(O)c1cc(-c2ccc3c(c2)CCO3)on1,train,5,0,1,506605
pos,POS-C037713,O=C(O)c1cc(-c2ccc3c(c2)OCCO3)nc2ccccc12,train,5,0,1,199503
pos,POS-C037714,O=C(O)c1cc(-c2ccccc2)n[nH]1,train,6,0,1,8075
pos,POS-C037715,O=C(O)c1cc(-c2ccccc2)nc2ccccc12,train,7,0,1,116741
pos,POS-C037716,O=C(O)c1cc(-c2ccccc2Cl)ncn1,train,8,0,1,448557
pos,POS-C037717,O=C(O)c1cc(-c2ccccc2F)n[nH]1,train,7,0,1,6937
pos,POS-C037718,O=C(O)c1cc(-c2ccccn2)ccc1Cl,train,8,0,1,34566
pos,POS-C037720,O=C(O)c1cc(-c2cccnc2)nc2ccccc12,train,5,0,1,81214
pos,POS-C037722,O=C(O)c1cc(-c2cccs2)[nH]n1,train,8,0,1,558775
pos,POS-C037724,O=C(O)c1cc(-n2cccn2)ccn1,train,8,0,1,559875
pos,POS-C037725,O=C(O)c1cc(-n2ccnc2)ccc1O,train,8,0,1,8461
pos,POS-C037727,O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,train,10,0,1,347706
pos,POS-C037728,O=C(O)c1cc(=O)c2ccc(Cl)cc2[nH]1,train,10,0,1,6404
pos,POS-C037729,O=C(O)c1cc(=O)c2ccc(Cl)cc2o1,train,5,0,1,447396
pos,POS-C037730,O=C(O)c1cc(=O)c2cccc(O)c2[nH]1,train,4,0,1,7526
pos,POS-C037732,O=C(O)c1cc(=O)c2ccccc2o1,train,8,0,1,6585
pos,POS-C037733,O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,train,8,0,1,432719
pos,POS-C037734,O=C(O)c1cc(=O)n(-c2ccccc2)[nH]1,train,6,0,1,8533
pos,POS-C037735,O=C(O)c1cc(Br)cc(NCCCN2CCCC2)c1,train,5,0,1,454833
pos,POS-C037736,O=C(O)c1cc(Br)cc(NCCCn2cccn2)c1,train,5,0,1,40993
pos,POS-C037737,O=C(O)c1cc(Br)cc(NCCCn2ccnc2)c1,train,5,0,1,40983
pos,POS-C037738,O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)[C@H]2CCCc3ccccc32)cc1C(=O)O,train,13,0,1,412271
pos,POS-C037740,O=C(O)c1cc(C(F)(F)F)c[nH]c1=O,train,6,0,1,432306
pos,POS-C037741,O=C(O)c1cc(C(F)(F)F)ccc1N1CCOCC1,train,8,0,1,449340
pos,POS-C037742,O=C(O)c1cc(C2CC2)[nH]c(=O)c1,train,8,0,1,446571
pos,POS-C037743,O=C(O)c1cc(C2CC2)[nH]n1,train,8,0,1,433806
pos,POS-C037746,O=C(O)c1cc(C2CC2)nn1-c1ccccc1,train,6,0,1,38510
pos,POS-C037748,O=C(O)c1cc(C2CCN(C(=O)C3CC3)CC2)[nH]n1,train,8,0,1,46983
pos,POS-C037754,O=C(O)c1cc(Cl)ccc1-n1cncn1,train,8,0,1,559412
pos,POS-C037755,O=C(O)c1cc(Cl)ccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O,train,5,0,1,348373
pos,POS-C037756,O=C(O)c1cc(Cn2cccn2)cs1,train,16,0,1,445573
pos,POS-C037758,O=C(O)c1cc(F)c[nH]c1=O,train,6,0,1,429482
pos,POS-C037759,O=C(O)c1cc(F)cc(N2CCC(n3cccn3)CC2)c1,train,5,0,1,92841
pos,POS-C037761,O=C(O)c1cc(F)cc2c1CNCC2,train,8,0,1,233
pos,POS-C037763,O=C(O)c1cc(F)cc2ccncc12,train,6,0,1,447424
pos,POS-C037765,O=C(O)c1cc(F)ccc1-n1cccn1,train,8,0,1,7013
pos,POS-C037766,O=C(O)c1cc(F)ccc1-n1ccnc1,train,8,0,1,6957
pos,POS-C037767,O=C(O)c1cc(F)ccc1NS(=O)(=O)c1c[nH]c2ncccc12,train,8,0,1,55544
pos,POS-C037768,O=C(O)c1cc(I)ccc1NC(=O)[C@H](Cc1ccccc1)NCc1ccccc1,train,8,0,1,349890
pos,POS-C037769,O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O,train,5,0,1,486132
pos,POS-C037771,O=C(O)c1cc(N2CCCC2=O)cc(C(F)(F)F)c1,train,5,0,1,21822
pos,POS-C037773,O=C(O)c1cc(N2CCCC2=O)ccc1F,train,8,0,1,10519
pos,POS-C037774,O=C(O)c1cc(N2CCCCC2)ncn1,train,8,0,1,3218
pos,POS-C037775,O=C(O)c1cc(N2CCNC2=O)c(F)cc1F,train,8,0,1,7810
pos,POS-C037776,O=C(O)c1cc(N2CCNC2=O)ccc1Cl,train,5,0,1,8876
pos,POS-C037780,O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,train,13,0,1,200856
pos,POS-C037781,O=C(O)c1cc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1O,train,8,0,1,115455
pos,POS-C037782,O=C(O)c1cc(NCc2ccc3c(c2)OCO3)ccc1Cl,train,5,0,1,512094
pos,POS-C037783,O=C(O)c1cc(Nc2ccc(F)cc2)c2cccc(Cl)c2n1,train,5,0,1,115857
pos,POS-C037784,O=C(O)c1cc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2C(=O)O)n1,train,8,0,1,239618
pos,POS-C037785,O=C(O)c1cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cs1,train,8,0,1,457298
pos,POS-C037786,O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1,train,5,0,1,532561
pos,POS-C037787,O=C(O)c1cc2c(Cl)cccn2n1,train,6,0,1,436763
pos,POS-C037788,O=C(O)c1cc2c(Cl)cncc2s1,train,8,0,1,502208
pos,POS-C037789,O=C(O)c1cc2c([nH]c1=O)CCC2,train,7,0,1,446556
pos,POS-C037790,O=C(O)c1cc2c([nH]c1=O)CCCCC2,train,7,0,1,14894
pos,POS-C037791,O=C(O)c1cc2c(cc1Cl)NCC2,train,8,0,1,502611
pos,POS-C037792,O=C(O)c1cc2c(cn1)CCCC2,train,9,0,1,1657
pos,POS-C037794,O=C(O)c1cc2c(nc3ccccn32)s1,train,8,0,1,6557
pos,POS-C037795,O=C(O)c1cc2c(s1)C1(CCNCC1)OCC2,train,8,0,1,28450
pos,POS-C037796,O=C(O)c1cc2c(s1)CCNC2,train,8,0,1,438897
pos,POS-C037797,O=C(O)c1cc2c(s1)CCOC21CCNCC1,train,8,0,1,28442
pos,POS-C037798,O=C(O)c1cc2c(s1)CN(C1CC1)C2,train,10,0,1,446742
pos,POS-C037800,O=C(O)c1cc2c(s1)CN(C1CCCCC1)C2,train,8,0,1,47622
pos,POS-C037802,O=C(O)c1cc2cc[nH]c(=O)c2s1,train,8,0,1,437185
pos,POS-C037804,O=C(O)c1cc2ccccc2c(=O)[nH]1,train,8,0,1,7420
pos,POS-C037805,O=C(O)c1cc2ccccc2cc1OCc1ccccc1,train,5,0,1,471932
pos,POS-C037808,O=C(O)c1cc2cccn2cn1,train,8,0,1,437448
pos,POS-C037809,O=C(O)c1cc2cccnc2s1,train,8,0,1,437088
pos,POS-C037810,O=C(O)c1cc2ccncc2s1,train,8,0,1,437045
pos,POS-C037811,O=C(O)c1cc2ccsc2c(=O)[nH]1,train,8,0,1,437193
pos,POS-C037812,O=C(O)c1cc2cnccc2o1,train,5,0,1,437144
pos,POS-C037813,O=C(O)c1cc2n(c1)CCC2,train,5,0,1,438839
pos,POS-C037814,O=C(O)c1cc2n(c1)CCCC2,train,8,0,1,440366
pos,POS-C037815,O=C(O)c1cc2n(n1)CC1(CC1)C2,train,8,0,1,559057
pos,POS-C037816,O=C(O)c1cc2n(n1)CCC2,train,7,0,1,433819
pos,POS-C037817,O=C(O)c1cc2n(n1)CCCC2,train,7,0,1,434902
pos,POS-C037822,O=C(O)c1cc2nc[nH]c2cc1F,train,7,0,1,436950
pos,POS-C037823,O=C(O)c1cc2nccc(-c3ccccc3)n2n1,train,8,0,1,54971
pos,POS-C037825,O=C(O)c1cc2sccc2cn1,train,8,0,1,437064
pos,POS-C037827,O=C(O)c1ccc(-c2ccc(Cl)cc2)[nH]c1=O,train,6,0,1,34590
pos,POS-C037828,O=C(O)c1ccc(-c2ccccc2)[nH]c1=O,train,6,0,1,35476
pos,POS-C037829,O=C(O)c1ccc(-c2ccccn2)[nH]c1=O,train,5,0,1,20207
pos,POS-C037832,O=C(O)c1ccc(-c2ccn[nH]2)s1,train,24,0,1,558788
pos,POS-C037834,O=C(O)c1ccc(-c2ccncc2)c(F)c1,train,5,0,1,34671
pos,POS-C037835,O=C(O)c1ccc(-c2cn[nH]c2)s1,train,10,0,1,558770
pos,POS-C037838,O=C(O)c1ccc(-c2cncnc2)cc1F,train,5,0,1,19683
pos,POS-C037839,O=C(O)c1ccc(-c2cnco2)cc1,train,4,0,1,7361
pos,POS-C037841,O=C(O)c1ccc(-c2cscn2)nc1,train,7,0,1,444313
pos,POS-C037842,O=C(O)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)cc1,train,4,0,1,328346
pos,POS-C037843,O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O,train,5,0,1,347592
pos,POS-C037846,O=C(O)c1ccc(-n2cc[nH]c2=O)cc1,train,8,0,1,8404
pos,POS-C037850,O=C(O)c1ccc(-n2ccnc2)cc1,train,7,0,1,8055
pos,POS-C037852,O=C(O)c1ccc(-n2ccnc2)nc1,train,9,0,1,559891
pos,POS-C037853,O=C(O)c1ccc(-n2ccnn2)cc1,train,8,0,1,559750
pos,POS-C037854,O=C(O)c1ccc(-n2cnc3ccccc32)nc1,train,6,0,1,54981
pos,POS-C037855,O=C(O)c1ccc(-n2cncn2)c(F)c1,train,8,0,1,444139
pos,POS-C037856,O=C(O)c1ccc(-n2cncn2)cc1,train,8,0,1,559721
pos,POS-C037860,O=C(O)c1ccc(=O)n(-c2cccc(Cl)c2)c1,train,8,0,1,34596
pos,POS-C037863,O=C(O)c1ccc(=O)n(C2CC2)c1,train,8,0,1,446584
pos,POS-C037865,O=C(O)c1ccc(C(=O)N2CC3CCCCC3C2)o1,train,8,0,1,70328
pos,POS-C037867,O=C(O)c1ccc(C(=O)N2CCCC2CCCO)cc1,train,8,0,1,104785
pos,POS-C037868,O=C(O)c1ccc(C(=O)N2CCCc3ccccc32)nc1,train,8,0,1,121029
pos,POS-C037869,O=C(O)c1ccc(C(=O)NC(CC(F)(F)F)c2ccccc2)nc1,train,5,0,1,119013
pos,POS-C037870,O=C(O)c1ccc(C(=O)NC2CC2)cc1,train,5,0,1,12184
pos,POS-C037871,O=C(O)c1ccc(C(=O)NC2CCN(C(=O)CCc3ccccc3)CC2)s1,train,5,0,1,287232
pos,POS-C037874,O=C(O)c1ccc(C(F)(F)F)[nH]c1=O,train,5,0,1,432312
pos,POS-C037875,O=C(O)c1ccc(C(F)F)nc1,train,5,0,1,432402
pos,POS-C037876,O=C(O)c1ccc(CC(=O)N2CCC(NC(=O)C3CCCCC3)CC2)cc1,train,5,0,1,488604
pos,POS-C037878,O=C(O)c1ccc(CCNS(=O)(=O)CC2CCCO2)cc1,train,5,0,1,74858
pos,POS-C037884,O=C(O)c1ccc(CN2CCCC2=O)cc1,train,5,0,1,25882
pos,POS-C037885,O=C(O)c1ccc(CN2CCCCC2)cc1,train,8,0,1,452219
pos,POS-C037888,O=C(O)c1ccc(CN2CCCCC2=O)cc1,train,8,0,1,44326
pos,POS-C037889,O=C(O)c1ccc(CN2CCNCC2)s1,train,8,0,1,4381
pos,POS-C037891,O=C(O)c1ccc(CN2CCOCC2)s1,train,16,0,1,3916
pos,POS-C037892,O=C(O)c1ccc(CN2C[C@@H]3C[C@H]2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1,train,8,0,1,402147
pos,POS-C037893,O=C(O)c1ccc(CNC(=O)N2CCCC(O)C2)cc1,train,5,0,1,71734
pos,POS-C037894,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3)cc2)cc1,train,8,0,1,307626
pos,POS-C037895,O=C(O)c1ccc(CNCc2ccc(-c3ccccc3F)o2)cc1,train,5,0,1,532799
pos,POS-C037896,O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,train,7,0,1,552857
pos,POS-C037897,O=C(O)c1ccc(Cl)c(N2CCCC2)n1,train,8,0,1,1127
pos,POS-C037898,O=C(O)c1ccc(Cl)c(N2CCCC2=O)c1,train,8,0,1,10325
pos,POS-C037899,O=C(O)c1ccc(Cl)c(N2CCNC2=O)c1,train,8,0,1,8889
pos,POS-C037900,O=C(O)c1ccc(Cl)c(NC(=O)c2cccs2)c1,train,5,0,1,34612
pos,POS-C037901,O=C(O)c1ccc(Cl)c2ncccc12,train,6,0,1,6313
pos,POS-C037902,O=C(O)c1ccc(Cn2cc(-c3ccc(C(=O)NCc4cccnc4)cc3)nn2)cc1,train,5,0,1,348753
pos,POS-C037903,O=C(O)c1ccc(Cn2cc(Cl)cn2)o1,train,5,0,1,444509
pos,POS-C037906,O=C(O)c1ccc(Cn2ccnc2)cc1,train,8,0,1,503783
pos,POS-C037910,O=C(O)c1ccc(F)c2ccncc12,train,6,0,1,447459
pos,POS-C037911,O=C(O)c1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1,train,4,0,1,397402
pos,POS-C037912,O=C(O)c1ccc(N2CC3CCC(C2)O3)cc1,train,8,0,1,44396
pos,POS-C037913,O=C(O)c1ccc(N2CC=CC2)cc1,train,5,0,1,447852
pos,POS-C037914,O=C(O)c1ccc(N2CCC(O)CC2)cc1,train,16,0,1,28284
pos,POS-C037916,O=C(O)c1ccc(N2CCCC2)c(F)c1,train,8,0,1,12812
pos,POS-C037917,O=C(O)c1ccc(N2CCCC2)nc1,train,7,0,1,2614
pos,POS-C037918,O=C(O)c1ccc(N2CCCC2=O)cc1,train,5,0,1,12139
pos,POS-C037919,O=C(O)c1ccc(N2CCCCC2)cc1,train,8,0,1,28234
pos,POS-C037921,O=C(O)c1ccc(N2CCCCCC2)nc1,train,8,0,1,29185
pos,POS-C037922,O=C(O)c1ccc(N2CCCNCC2)nc1,train,8,0,1,448217
pos,POS-C037923,O=C(O)c1ccc(N2CCNC2=O)cc1,train,5,0,1,569
pos,POS-C037925,O=C(O)c1ccc(NC(=O)C2CC2)cc1,train,5,0,1,12080
pos,POS-C037926,O=C(O)c1ccc(NC(=O)C2CC2)cc1Cl,train,5,0,1,10365
pos,POS-C037928,O=C(O)c1ccc(NC(=O)C2CC=CC2)cc1Cl,train,5,0,1,37918
pos,POS-C037929,O=C(O)c1ccc(NC(=O)C2CCN(C(=O)N3CCCC3)CC2)cc1,train,5,0,1,531064
pos,POS-C037933,O=C(O)c1ccc(NC(=O)c2cccs2)cc1,train,4,0,1,35573
pos,POS-C037934,O=C(O)c1ccc(NC2=NCCC2)cc1,train,5,0,1,13057
pos,POS-C037937,O=C(O)c1ccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)cc1,train,7,0,1,200793
pos,POS-C037938,O=C(O)c1ccc(Nc2nc(Nc3ccc(O)c(C(=O)O)c3)ncc2F)cc1,train,8,0,1,199104
pos,POS-C037939,O=C(O)c1ccc(Nc2nc(Nc3cccc(C(=O)O)c3)ncc2F)cc1,train,5,0,1,199091
pos,POS-C037940,O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,train,7,0,1,373284
pos,POS-C037941,O=C(O)c1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1,train,8,0,1,200840
pos,POS-C037943,O=C(O)c1ccc(Nc2nccs2)cc1F,train,8,0,1,7061
pos,POS-C037944,O=C(O)c1ccc(O)c2ncccc12,train,11,0,1,7365
pos,POS-C037945,O=C(O)c1ccc(OC2CCCC2)nn1,train,8,0,1,446835
pos,POS-C037947,O=C(O)c1ccc(OCC(O)CN2CCOCC23CCC3)cc1,train,8,0,1,470767
pos,POS-C037948,O=C(O)c1ccc(OCC(O)CN2CCOc3ccccc3C2)cc1,train,8,0,1,257772
pos,POS-C037949,O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)N[C@H]2CCC[C@H](C(=O)O)C2)c1,train,5,0,1,498982
pos,POS-C037950,O=C(O)c1ccc(OCCN2CCOCC2)c(Cl)c1,train,5,0,1,44995
pos,POS-C037951,O=C(O)c1ccc(OCCNC(=O)C2CCc3ccccc32)cc1,train,5,0,1,250848
pos,POS-C037952,O=C(O)c1ccc(OCCNC(=O)c2ccncc2)cc1,train,5,0,1,88050
pos,POS-C037955,O=C(O)c1ccc2[nH][nH]c(=O)c2c1,train,8,0,1,437700
pos,POS-C037956,O=C(O)c1ccc2[nH]c(=O)[nH]c2c1,train,8,0,1,437708
pos,POS-C037958,O=C(O)c1ccc2[nH]cc(C3CCNCC3)c2c1,train,8,0,1,66371
pos,POS-C037959,O=C(O)c1ccc2[nH]ccc2n1,train,8,0,1,437479
pos,POS-C037960,O=C(O)c1ccc2[nH]ncc2c1,train,5,0,1,437464
pos,POS-C037963,O=C(O)c1ccc2c(=O)n3c(nc2c1)CCCCC3,train,6,0,1,61623
pos,POS-C037964,O=C(O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21,train,8,0,1,302501
pos,POS-C037965,O=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21,train,16,0,1,302493
pos,POS-C037967,O=C(O)c1ccc2c(c1)CCCN2,train,8,0,1,1784
pos,POS-C037969,O=C(O)c1ccc2c(c1)CCNCC2,train,8,0,1,14744
pos,POS-C037970,O=C(O)c1ccc2c(c1)CNC2,train,8,0,1,446469
pos,POS-C037971,O=C(O)c1ccc2c(c1)NC(=O)C1CCCN21,train,5,0,1,24477
pos,POS-C037972,O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1,train,5,0,1,548619
pos,POS-C037973,O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12,train,8,0,1,532273
pos,POS-C037974,O=C(O)c1ccc2c(c1)ncn2CC1CCCO1,train,8,0,1,42179
pos,POS-C037977,O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,train,8,0,1,477509
pos,POS-C037978,O=C(O)c1ccc2cc[nH]c2n1,train,8,0,1,437521
pos,POS-C037979,O=C(O)c1ccc2ccccc2n1,train,13,0,1,7163
pos,POS-C037980,O=C(O)c1ccc2cccnc2c1O,train,8,0,1,7436
pos,POS-C037981,O=C(O)c1ccc2cccnc2n1,train,8,0,1,444266
pos,POS-C037982,O=C(O)c1ccc2cccnn12,train,5,0,1,437631
pos,POS-C037983,O=C(O)c1ccc2ccncc2c1,train,6,0,1,7204
pos,POS-C037985,O=C(O)c1ccc2cn[nH]c2c1,train,5,0,1,437605
pos,POS-C037986,O=C(O)c1ccc2cnccc2c1,train,5,0,1,7171
pos,POS-C037990,O=C(O)c1ccc2nc(-c3ccccc3Br)sc2c1,train,5,0,1,455738
pos,POS-C037991,O=C(O)c1ccc2nc(C(F)(F)F)[nH]c2c1,train,7,0,1,443893
pos,POS-C037992,O=C(O)c1ccc2nc(C(F)(F)F)cn2c1,train,8,0,1,443906
pos,POS-C037993,O=C(O)c1ccc2nc(C(F)F)[nH]c2c1,train,8,0,1,444038
pos,POS-C037995,O=C(O)c1ccc2nc(O)cn2c1,train,8,0,1,437692
pos,POS-C037996,O=C(O)c1ccc2nc3n(c2c1)CCC3,train,6,0,1,503618
pos,POS-C037998,O=C(O)c1ccc2ncccc2c1,train,6,0,1,7182
pos,POS-C037999,O=C(O)c1ccc2ncccc2c1Cl,train,6,0,1,6319
pos,POS-C038000,O=C(O)c1ccc2nccn2c1,train,8,0,1,437610
pos,POS-C038001,O=C(O)c1ccc2nccnc2c1,train,5,0,1,444287
pos,POS-C038002,O=C(O)c1ccc2nccnc2n1,train,5,0,1,436995
pos,POS-C038003,O=C(O)c1ccc2ncsc2c1,train,5,0,1,437059
pos,POS-C038004,O=C(O)c1ccc2nnc(C(F)F)n2c1,train,7,0,1,436822
pos,POS-C038006,O=C(O)c1ccc2nncn2c1,train,8,0,1,432543
pos,POS-C038007,O=C(O)c1ccc2sccc2n1,train,8,0,1,437080
pos,POS-C038009,O=C(O)c1ccc[n+]([O-])c1,train,5,0,1,429694
pos,POS-C038010,O=C(O)c1cccc(-c2ccc(-c3nc4sc5c(c4c(=O)[nH]3)CCCC5)o2)c1,train,5,0,1,303693
pos,POS-C038011,O=C(O)c1cccc(-c2ccc(CNCc3cccnc3)o2)c1,train,5,0,1,204250
pos,POS-C038012,O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)c1,train,5,0,1,351865
pos,POS-C038014,O=C(O)c1cccc(-c2csc(Nc3ccccc3F)n2)c1,train,5,0,1,116537
pos,POS-C038016,O=C(O)c1cccc(-n2cc(Br)cn2)c1,train,5,0,1,6622
pos,POS-C038019,O=C(O)c1cccc(-n2cccn2)n1,train,8,0,1,559836
pos,POS-C038020,O=C(O)c1cccc(-n2ccnc2)c1,train,6,0,1,8214
pos,POS-C038021,O=C(O)c1cccc(-n2ccnn2)c1,train,8,0,1,559812
pos,POS-C038025,O=C(O)c1cccc(C(=O)N2CCCCC2Cc2ccc(F)cc2)n1,train,8,0,1,248761
pos,POS-C038028,O=C(O)c1cccc(C(=O)NC[C@]23OCCC[C@H]2C3(F)F)c1,train,5,0,1,456888
pos,POS-C038029,O=C(O)c1cccc(C(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1,train,8,0,1,282595
pos,POS-C038030,O=C(O)c1cccc(CCNS(=O)(=O)CC2CC2)c1,train,5,0,1,48035
pos,POS-C038032,O=C(O)c1cccc(CCNS(=O)(=O)N2CCOCC2)n1,train,5,0,1,30551
pos,POS-C038033,O=C(O)c1cccc(CCNS(=O)(=O)c2ccc3c(c2)CCO3)c1,train,5,0,1,467705
pos,POS-C038035,O=C(O)c1cccc(CN2CCCC2)c1,train,8,0,1,28118
pos,POS-C038036,O=C(O)c1cccc(CN2CCCC2=O)c1,train,8,0,1,25999
pos,POS-C038037,O=C(O)c1cccc(CN2CCCCC2)c1,train,8,0,1,452182
pos,POS-C038038,O=C(O)c1cccc(CN2CCS(=O)(=O)CC2)c1,train,8,0,1,28620
pos,POS-C038041,O=C(O)c1cccc(CNC(=O)c2ccccn2)c1,train,5,0,1,453491
pos,POS-C038042,O=C(O)c1cccc(CNS(=O)(=O)CC2CCCO2)c1,train,5,0,1,48227
pos,POS-C038044,O=C(O)c1cccc(Cn2cccn2)c1,train,8,0,1,503820
pos,POS-C038045,O=C(O)c1cccc(Cn2ccnn2)c1,train,8,0,1,9373
pos,POS-C038046,O=C(O)c1cccc(Cn2cncn2)c1,train,8,0,1,9477
pos,POS-C038047,O=C(O)c1cccc(N2CCC(c3ccccc3)C2)n1,train,8,0,1,516836
pos,POS-C038049,O=C(O)c1cccc(N2CCCC2)c1,train,24,0,1,14605
pos,POS-C038050,O=C(O)c1cccc(N2CCCC2=O)c1,train,8,0,1,12215
pos,POS-C038051,O=C(O)c1cccc(N2CCCNC2=O)c1,train,8,0,1,13274
pos,POS-C038053,O=C(O)c1cccc(N2CCNC2=O)c1,train,9,0,1,639
pos,POS-C038054,O=C(O)c1cccc(N=S2(=O)CCCC2)c1,train,8,0,1,15058
pos,POS-C038056,O=C(O)c1cccc(NC(=O)C2CCCO2)c1,train,8,0,1,449691
pos,POS-C038057,O=C(O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1,train,8,0,1,248318
pos,POS-C038058,O=C(O)c1cccc(NC(=O)c2cccnc2)c1,train,8,0,1,451076
pos,POS-C038059,O=C(O)c1cccc(NC(=O)c2ccco2)c1,train,8,0,1,506614
pos,POS-C038062,O=C(O)c1cccc(Nc2c(-c3cccc(Cl)c3)nc3cnccn23)c1,train,8,0,1,532342
pos,POS-C038063,O=C(O)c1cccc(Nc2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)c1,train,5,0,1,336602
pos,POS-C038064,O=C(O)c1cccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)c1,train,5,0,1,200801
pos,POS-C038065,O=C(O)c1cccc(Nc2ccnc(Nc3ccccc3C(=O)O)n2)c1,train,5,0,1,200775
pos,POS-C038068,O=C(O)c1cccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)c1,train,8,0,1,200832
pos,POS-C038070,O=C(O)c1cccc(Nc2ncnc3c2oc2ccccc23)c1,train,11,0,2,156166
pos,POS-C038071,O=C(O)c1cccc(OCCN2CCOc3ccccc3C2)c1,train,8,0,1,215587
pos,POS-C038072,O=C(O)c1cccc(Oc2nccs2)c1,train,8,0,1,7494
pos,POS-C038073,O=C(O)c1cccc(S(=O)(=O)N2CCCC2)c1,train,4,0,1,15296
pos,POS-C038074,O=C(O)c1cccc(S(=O)(=O)N2CCCCC2)c1,train,4,0,1,28598
pos,POS-C038076,O=C(O)c1cccc2[nH]cnc12,train,6,0,1,437534
pos,POS-C038077,O=C(O)c1cccc2[nH]ncc12,train,8,0,1,437559
pos,POS-C038078,O=C(O)c1cccc2c1CCCN2,train,8,0,1,1742
pos,POS-C038079,O=C(O)c1cccc2c1CCNC2,train,8,0,1,1636
pos,POS-C038080,O=C(O)c1cccc2c1CN(Cc1ccccc1)C2,train,5,0,1,125015
pos,POS-C038081,O=C(O)c1cccc2c1N(S(=O)(=O)c1ccccc1Cl)CC2,train,5,0,1,83488
pos,POS-C038082,O=C(O)c1cccc2c1NCC2,train,8,0,1,446503
pos,POS-C038083,O=C(O)c1cccc2c1OCCN(CCc1cccnc1)C2,train,8,0,1,171507
pos,POS-C038084,O=C(O)c1cccc2ccncc12,train,6,0,1,7210
pos,POS-C038085,O=C(O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12,train,6,0,1,249106
pos,POS-C038088,O=C(O)c1cccc2cnsc12,train,8,0,1,437037
pos,POS-C038089,O=C(O)c1cccc2ncccc12,train,7,0,1,7224
pos,POS-C038090,O=C(O)c1cccc2nccn12,train,7,0,1,437575
pos,POS-C038093,O=C(O)c1cccc2scnc12,train,6,0,1,437109
pos,POS-C038095,O=C(O)c1ccccc1-c1cn[nH]c1,train,8,0,1,8225
pos,POS-C038096,O=C(O)c1ccccc1-c1ncc[nH]1,train,9,0,1,8251
pos,POS-C038097,O=C(O)c1ccccc1-n1ccc(C2CC2)n1,train,8,0,1,38524
pos,POS-C038098,O=C(O)c1ccccc1-n1cccn1,train,8,0,1,8193
pos,POS-C038099,O=C(O)c1ccccc1-n1ccnn1,train,8,0,1,559790
pos,POS-C038101,O=C(O)c1ccccc1C(=O)N1CCCC1,train,8,0,1,25874
pos,POS-C038102,O=C(O)c1ccccc1C(=O)N1CCCCC1,train,5,0,1,44511
pos,POS-C038104,O=C(O)c1ccccc1C(=O)Nc1ccc(Br)c2cccnc12,train,5,0,1,155877
pos,POS-C038105,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1,train,5,0,1,274690
pos,POS-C038106,O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,train,5,0,1,158086
pos,POS-C038107,O=C(O)c1ccccc1C(=O)Nc1ccccn1,train,8,0,1,451055
pos,POS-C038108,O=C(O)c1ccccc1C(=O)O[C@@H]1C[C@@H]2C[C@H]1[C@H]1CCC[C@@H]21,train,5,0,1,219847
pos,POS-C038111,O=C(O)c1ccccc1C1CCN(C(=O)NCC2CCCCS2(=O)=O)CC1,train,5,0,1,480820
pos,POS-C038113,O=C(O)c1ccccc1N/N=C/c1ccccc1OCc1ccccc1,train,5,0,1,305426
pos,POS-C038114,O=C(O)c1ccccc1N1CCCC1,train,8,0,1,14731
pos,POS-C038116,O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1,train,5,0,1,279574
pos,POS-C038118,O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCCCC3)cc2)n1,train,5,0,1,336592
pos,POS-C038119,O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1,train,8,0,1,522039
pos,POS-C038120,O=C(O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1F,train,6,0,1,157905
pos,POS-C038122,O=C(O)c1ccccc1OC1CCC1,train,5,0,1,504294
pos,POS-C038123,O=C(O)c1ccccc1OCCN1CCCC2(CCOCC2)C1,train,8,0,1,234266
pos,POS-C038126,O=C(O)c1ccccc1S(=O)(=O)N1CCCCC1,train,8,0,1,28648
pos,POS-C038127,O=C(O)c1ccccc1S(=O)(=O)N1CCN(c2cnccn2)CC1,train,8,0,1,94353
pos,POS-C038129,O=C(O)c1cccn1-c1ncccc1Cl,train,5,0,1,6783
pos,POS-C038130,O=C(O)c1cccn1Cc1ccccn1,train,8,0,1,503908
pos,POS-C038133,O=C(O)c1cccn2cc(C(F)(F)F)nc12,train,6,0,1,443900
pos,POS-C038134,O=C(O)c1cccn2cc(CN3CCCC3)nc12,train,8,0,1,43402
pos,POS-C038136,O=C(O)c1cccnc1,train,15,0,1,429659
pos,POS-C038137,O=C(O)c1cccnc1-n1cccn1,train,8,0,1,559854
pos,POS-C038138,O=C(O)c1cccnc1-n1ccnc1,train,5,0,1,559773
pos,POS-C038139,O=C(O)c1cccnc1-n1cnc2ccccc21,train,8,0,1,54944
pos,POS-C038140,O=C(O)c1cccnc1N1CCCCC1,train,8,0,1,15677
pos,POS-C038141,O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,train,16,0,1,453056
pos,POS-C038142,O=C(O)c1cccnc1SCc1ccc(Cl)cc1Cl,train,8,0,1,54660
pos,POS-C038143,O=C(O)c1ccn(-c2c(F)cccc2F)n1,train,6,0,1,6424
pos,POS-C038145,O=C(O)c1ccn(-c2ccc(F)cc2)n1,train,5,0,1,6952
pos,POS-C038146,O=C(O)c1ccn(-c2cccc(Cl)c2)n1,train,5,0,1,6744
pos,POS-C038147,O=C(O)c1ccn(-c2cccc(F)c2)n1,train,5,0,1,6976
pos,POS-C038148,O=C(O)c1ccn(-c2ccccc2)n1,train,6,0,1,8168
pos,POS-C038149,O=C(O)c1ccn(-c2ccccc2Cl)n1,train,6,0,1,6764
pos,POS-C038150,O=C(O)c1ccn(-c2ccccc2F)n1,train,6,0,1,6970
pos,POS-C038151,O=C(O)c1ccn(-c2ccncc2)n1,train,5,0,1,559785
pos,POS-C038152,O=C(O)c1ccn(-c2nccc(C(F)(F)F)n2)n1,train,6,0,1,443930
pos,POS-C038153,O=C(O)c1ccn(C2CCCC2)n1,train,8,0,1,441133
pos,POS-C038154,O=C(O)c1ccn(C2CCCCC2)n1,train,8,0,1,503040
pos,POS-C038155,O=C(O)c1ccn(C2CCCNC2)n1,train,8,0,1,441742
pos,POS-C038156,O=C(O)c1ccn(CC(F)F)c(=O)c1,train,5,0,1,558858
pos,POS-C038158,O=C(O)c1ccn2cc(C(F)(F)F)nc2c1,train,8,0,1,443922
pos,POS-C038159,O=C(O)c1ccn2ccccc12,train,5,0,1,444832
pos,POS-C038160,O=C(O)c1ccn2ccnc2c1,train,8,0,1,437498
pos,POS-C038161,O=C(O)c1ccn2cncc2c1,train,8,0,1,437456
pos,POS-C038162,O=C(O)c1ccnc(-n2cccn2)c1,train,8,0,1,559820
pos,POS-C038163,O=C(O)c1ccnc(-n2cncn2)c1,train,8,0,1,437726
pos,POS-C038165,O=C(O)c1ccnc(C2CCCO2)c1,train,8,0,1,1980
pos,POS-C038166,O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1,train,8,0,1,497266
pos,POS-C038167,O=C(O)c1ccnc(N2CCCC2CO)c1,train,8,0,1,15809
pos,POS-C038168,O=C(O)c1ccnc(N2CCCCC2)n1,train,8,0,1,3239
pos,POS-C038169,O=C(O)c1ccnc(N2CCCNCC2)c1,train,8,0,1,448204
pos,POS-C038170,O=C(O)c1ccnc(NC(=O)C2CC2)c1,train,8,0,1,600
pos,POS-C038171,O=C(O)c1ccnc(NC2CCC2)c1,train,8,0,1,2649
pos,POS-C038173,O=C(O)c1ccnc(OC2CCC2)c1,train,8,0,1,2027
pos,POS-C038176,O=C(O)c1ccnc2c1CCCC2,train,6,0,1,1768
pos,POS-C038177,O=C(O)c1ccnc2cc(F)cnc12,train,5,0,1,443943
pos,POS-C038178,O=C(O)c1ccnc2ccccc12,train,6,0,1,7240
pos,POS-C038180,O=C(O)c1ccnc2ncccc12,train,6,0,1,444239
pos,POS-C038181,O=C(O)c1ccnc2ncsc12,train,7,0,1,432351
pos,POS-C038182,O=C(O)c1ccncc1,train,5,0,1,429664
pos,POS-C038183,O=C(O)c1ccncc1-c1ccccc1,train,8,0,1,35418
pos,POS-C038185,O=C(O)c1ccncc1Nc1ccc(I)cc1F,train,5,0,1,34661
pos,POS-C038186,O=C(O)c1ccncc1Oc1ccccc1,train,9,0,1,35462
pos,POS-C038187,O=C(O)c1ccnn1-c1ccccc1,train,8,0,1,8116
pos,POS-C038189,O=C(O)c1ccnn1CC1CC1,train,8,0,1,434977
pos,POS-C038190,O=C(O)c1ccoc1S(=O)(=O)c1ccccc1,train,5,0,1,504925
pos,POS-C038191,O=C(O)c1cn(-c2ccc(Cl)cc2)nn1,train,5,0,1,559428
pos,POS-C038193,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,train,12,0,1,276265
pos,POS-C038194,O=C(O)c1cn(-c2ccc(F)cc2)nn1,train,5,0,1,444134
pos,POS-C038195,O=C(O)c1cn(-c2cccc(C(F)(F)F)c2)nn1,train,5,0,1,6500
pos,POS-C038196,O=C(O)c1cn(-c2cccc(Cl)c2F)nn1,train,5,0,1,443764
pos,POS-C038198,O=C(O)c1cn(-c2ccccc2)nn1,train,8,0,1,559883
pos,POS-C038200,O=C(O)c1cn(-c2nc(C3CC3)ns2)cn1,train,7,0,1,445862
pos,POS-C038202,O=C(O)c1cn(C2CC2)c2cc(F)c(F)cc2c1=O,train,5,0,1,54823
pos,POS-C038204,O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,train,17,0,1,171065
pos,POS-C038205,O=C(O)c1cn(C2CC2)nn1,train,5,0,1,430155
pos,POS-C038206,O=C(O)c1cn(C2CCC2)nn1,train,5,0,1,434405
pos,POS-C038207,O=C(O)c1cn(C2CCCN(C(=O)Cc3ccsc3)C2)nn1,train,5,0,1,67270
pos,POS-C038208,O=C(O)c1cn(C2CCN(C(=O)C3CC=CCC3)C2)nn1,train,5,0,1,72352
pos,POS-C038211,O=C(O)c1cn(CC(=O)N2CCCC2)c2ccccc12,train,5,0,1,513371
pos,POS-C038212,O=C(O)c1cn(CC(=O)N2CCCC2)nn1,train,8,0,1,502446
pos,POS-C038213,O=C(O)c1cn(CC2CC2)nn1,train,5,0,1,434376
pos,POS-C038215,O=C(O)c1cn(CCNS(=O)(=O)c2ccc(F)c(Cl)c2)nn1,train,5,0,1,10222
pos,POS-C038216,O=C(O)c1cn(Cc2cccc(F)c2)nn1,train,8,0,1,7885
pos,POS-C038218,O=C(O)c1cn([C@@H]2COC[C@@H]2F)nn1,train,8,0,1,501425
pos,POS-C038219,O=C(O)c1cn2c(n1)CCCC2,train,8,0,1,434969
pos,POS-C038220,O=C(O)c1cn2cc(Br)cc(C(F)(F)F)c2n1,train,10,0,1,443671
pos,POS-C038221,O=C(O)c1cn2cc(Cl)cnc2n1,train,6,0,1,432256
pos,POS-C038223,O=C(O)c1cn2cccnc2n1,train,5,0,1,432617
pos,POS-C038224,O=C(O)c1cn2ccnc2s1,train,8,0,1,429502
pos,POS-C038225,O=C(O)c1cn[nH]c1-c1c(F)cccc1F,train,8,0,1,6433
pos,POS-C038226,O=C(O)c1cn[nH]c1-c1ccc(Cl)cc1,train,5,0,1,6718
pos,POS-C038228,O=C(O)c1cn[nH]c1-c1ccc(F)cc1,train,8,0,1,7045
pos,POS-C038229,O=C(O)c1cn[nH]c1-c1cccc(Cl)c1,train,8,0,1,6793
pos,POS-C038230,O=C(O)c1cn[nH]c1-c1ccccc1,train,5,0,1,8265
pos,POS-C038231,O=C(O)c1cn[nH]c1-c1ccccc1Cl,train,8,0,1,6723
pos,POS-C038232,O=C(O)c1cn[nH]c1-c1ccccc1F,train,8,0,1,7021
pos,POS-C038233,O=C(O)c1cn[nH]c1C1CC1,train,8,0,1,433764
pos,POS-C038234,O=C(O)c1cn[nH]c1C1CCCCC1,train,8,0,1,503007
pos,POS-C038235,O=C(O)c1cnc(-c2ccc(F)c(F)c2)s1,train,8,0,1,6197
pos,POS-C038236,O=C(O)c1cnc(-c2ccc3c(c2)CCO3)s1,train,7,0,1,35566
pos,POS-C038237,O=C(O)c1cnc(-c2ccccc2)[nH]1,train,6,0,1,8102
pos,POS-C038238,O=C(O)c1cnc(-c2ccccc2)o1,train,8,0,1,7381
pos,POS-C038239,O=C(O)c1cnc(-c2ccccc2)s1,train,8,0,1,7278
pos,POS-C038240,O=C(O)c1cnc(-c2ccccc2Cl)nc1,train,8,0,1,448565
pos,POS-C038242,O=C(O)c1cnc(-c2ccoc2)s1,train,8,0,1,437201
pos,POS-C038243,O=C(O)c1cnc(C2CC2)s1,train,8,0,1,433280
pos,POS-C038245,O=C(O)c1cnc(C=Cc2ccc(O)c(F)c2)s1,train,8,0,1,34751
pos,POS-C038246,O=C(O)c1cnc(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)[nH]1,train,5,0,1,384079
pos,POS-C038248,O=C(O)c1cnc(Cc2ccccc2)s1,train,8,0,1,20886
pos,POS-C038249,O=C(O)c1cnc(Cc2ccccc2F)s1,train,8,0,1,20068
pos,POS-C038251,O=C(O)c1cnc(NC2CC2)s1,train,8,0,1,558215
pos,POS-C038252,O=C(O)c1cnc2[nH]ccc2c1,train,8,0,1,437590
pos,POS-C038253,O=C(O)c1cnc2c(F)cccc2c1,train,8,0,1,447443
pos,POS-C038254,O=C(O)c1cnc2c(I)c[nH]c2c1,train,7,0,1,436979
pos,POS-C038255,O=C(O)c1cnc2c(c1)CCS(=O)(=O)C2,train,6,0,1,446661
pos,POS-C038256,O=C(O)c1cnc2c(cnn2C2CCCC2)c1,train,8,0,1,25471
pos,POS-C038257,O=C(O)c1cnc2ccc(F)cc2c1,train,7,0,1,447465
pos,POS-C038258,O=C(O)c1cnc2ccccc2c1,train,8,0,1,7188
pos,POS-C038259,O=C(O)c1cnc2ccccc2c1C(F)(F)F,train,8,0,1,504820
pos,POS-C038261,O=C(O)c1cnc2cccnc2c1,train,8,0,1,444250
pos,POS-C038264,O=C(O)c1cnc2ccsc2c1,train,7,0,1,437115
pos,POS-C038266,O=C(O)c1cnc2n(c1=O)CCS2,train,5,0,1,432895
pos,POS-C038267,O=C(O)c1cnc2n1CCC2,train,6,0,1,433772
pos,POS-C038269,O=C(O)c1cnc2nc[nH]c2c1,train,7,0,1,432528
pos,POS-C038272,O=C(O)c1cnc2ncnn2c1C(F)F,train,5,0,1,432288
pos,POS-C038275,O=C(O)c1cnc2sccn2c1=O,train,5,0,1,501363
pos,POS-C038276,O=C(O)c1cncc(-c2ccc3c(c2)CCO3)c1,train,6,0,1,56820
pos,POS-C038277,O=C(O)c1cncc(C(=O)N2CCC(COCc3ccccc3)C2)c1,train,8,0,1,252929
pos,POS-C038278,O=C(O)c1cncc(C(=O)N[C@@H]2CCCC[C@H]2F)c1,train,5,0,1,43279
pos,POS-C038279,O=C(O)c1cncc(C2CC2)c1,train,8,0,1,446461
pos,POS-C038280,O=C(O)c1cncc(S(=O)(=O)N2CCC(Cc3ccccc3)C2)c1,train,5,0,1,171743
pos,POS-C038282,O=C(O)c1cncc2ccccc12,train,8,0,1,7216
pos,POS-C038283,O=C(O)c1cncc2sccc12,train,6,0,1,437053
pos,POS-C038284,O=C(O)c1cncn1-c1ccc(F)cc1,train,8,0,1,6981
pos,POS-C038285,O=C(O)c1cncn1-c1ccccc1,train,8,0,1,8155
pos,POS-C038287,O=C(O)c1cncnc1C1CC1,train,8,0,1,438276
pos,POS-C038289,O=C(O)c1cnn(-c2ccccc2)c1,train,8,0,1,8147
pos,POS-C038290,O=C(O)c1cnn(-c2ccccc2)c1C(F)F,train,5,0,1,19860
pos,POS-C038291,O=C(O)c1cnn(-c2ccccc2)c1C1CC1,train,8,0,1,38497
pos,POS-C038294,O=C(O)c1cnn(-c2ccccn2)c1C(F)(F)F,train,8,0,1,6505
pos,POS-C038295,O=C(O)c1cnn(-c2ccncc2)c1,train,5,0,1,559712
pos,POS-C038296,O=C(O)c1cnn(-c2ccncc2)c1C(F)F,train,8,0,1,6816
pos,POS-C038297,O=C(O)c1cnn(-c2nc3cc(OC(F)(F)F)c(Cl)cc3[nH]2)c1,train,4,0,1,34296
pos,POS-C038298,O=C(O)c1cnn(-c2ncccc2Cl)c1C(F)F,train,5,0,1,503292
pos,POS-C038299,O=C(O)c1cnn(C2CCCC2)c1,train,8,0,1,441120
pos,POS-C038301,O=C(O)c1cnn(Cc2cccc(Cl)c2)c1,train,5,0,1,20532
pos,POS-C038302,O=C(O)c1cnn2c(-c3ccccc3)ccnc12,train,7,0,1,54962
pos,POS-C038303,O=C(O)c1cnn2c(C(F)(F)F)cc(C3CC3)nc12,train,7,0,1,19936
pos,POS-C038304,O=C(O)c1cnn2c(C(F)F)cc(C3CC3)nc12,train,5,0,1,504959
pos,POS-C038305,O=C(O)c1cnn2c1CCC2,train,8,0,1,433829
pos,POS-C038308,O=C(O)c1cnn2c1NCCC2,train,8,0,1,434397
pos,POS-C038309,O=C(O)c1cnn2c1OCC2,train,5,0,1,429907
pos,POS-C038310,O=C(O)c1cnn2c1OCCC2,train,8,0,1,433906
pos,POS-C038311,O=C(O)c1cnn2ccccc12,train,8,0,1,437551
pos,POS-C038312,O=C(O)c1cnn2cccnc12,train,10,0,1,432591
pos,POS-C038314,O=C(O)c1cnn2ncccc12,train,5,0,1,432558
pos,POS-C038316,O=C(O)c1cnnn1-c1cccc(F)c1,train,8,0,1,444147
pos,POS-C038322,O=C(O)c1coc(C2CC2)n1,train,8,0,1,433439
pos,POS-C038323,O=C(O)c1coc(C2CCC2)n1,train,8,0,1,439092
pos,POS-C038324,O=C(O)c1coc(C2CCCC2)n1,train,8,0,1,440620
pos,POS-C038325,O=C(O)c1coc(C2CCCCC2)n1,train,8,0,1,3835
pos,POS-C038326,O=C(O)c1coc(CC2CC2)n1,train,8,0,1,439133
pos,POS-C038328,O=C(O)c1coc(N2CCC(c3ccccc3)C2)n1,train,5,0,1,61587
pos,POS-C038329,O=C(O)c1csc(-c2ccc(O)cc2)n1,train,8,0,1,7486
pos,POS-C038330,O=C(O)c1csc(-c2ccccc2)n1,train,6,0,1,7272
pos,POS-C038331,O=C(O)c1csc(-c2ccccn2)n1,train,8,0,1,444320
pos,POS-C038332,O=C(O)c1csc(-c2ccco2)n1,train,8,0,1,437177
pos,POS-C038334,O=C(O)c1csc(-c2ncccc2Cl)n1,train,8,0,1,443790
pos,POS-C038337,O=C(O)c1csc(C2CCCO2)n1,train,8,0,1,439221
pos,POS-C038338,O=C(O)c1csc(CC2CCNCC2)n1,train,8,0,1,4373
pos,POS-C038340,O=C(O)c1csc(CCNC(=O)C2CCCCO2)n1,train,8,0,1,29550
pos,POS-C038342,O=C(O)c1csc(CCNC(=O)c2ccco2)n1,train,5,0,1,10869
pos,POS-C038343,O=C(O)c1csc(CN2CCCC2Cc2ccc(F)cc2)n1,train,8,0,1,130476
pos,POS-C038344,O=C(O)c1csc(CO)n1,train,5,0,1,427565
pos,POS-C038346,O=C(O)c1csc(N2CCCCC2)n1,train,8,0,1,441236
pos,POS-C038347,O=C(O)c1csc(NC(=O)c2ccn(C3CCCC3)n2)c1,train,5,0,1,64089
pos,POS-C038348,O=C(O)c1csc(NC2CC2)n1,train,8,0,1,558207
pos,POS-C038349,O=C(O)c1csc(NC2CCCC2)n1,train,8,0,1,441211
pos,POS-C038350,O=C(O)c1csc(Nc2ccccn2)n1,train,8,0,1,444759
pos,POS-C038351,O=C(O)c1csc2cc(Cl)cnc12,train,5,0,1,502198
pos,POS-C038352,O=C(O)c1csc2cccnc12,train,7,0,1,437127
pos,POS-C038355,O=C(O)c1csc2nccn12,train,5,0,1,429497
pos,POS-C038356,O=C(O)c1n[nH]c(C2CC2)c1Cl,train,5,0,1,433143
pos,POS-C038360,O=C(O)c1n[nH]c2ccccc12,train,5,0,1,437474
pos,POS-C038361,O=C(O)c1n[nH]ccc1=O,train,8,0,1,427316
pos,POS-C038362,O=C(O)c1nc(-c2ccccc2)cs1,train,8,0,1,7256
pos,POS-C038363,O=C(O)c1nc(-c2ccccc2)n2c1COCC2,train,6,0,1,507117
pos,POS-C038365,O=C(O)c1nc(C2CC2)n(-c2ccccc2)n1,train,8,0,1,22647
pos,POS-C038366,O=C(O)c1nc(C2CC2)n(-c2ccccc2Cl)n1,train,7,0,1,21633
pos,POS-C038367,O=C(O)c1nc(N2CCCC2)ncc1Cl,train,8,0,1,439308
pos,POS-C038370,O=C(O)c1nc2cc(Cl)ccc2s1,train,5,0,1,502193
pos,POS-C038371,O=C(O)c1nc2ccccc2cc1C1CC1,train,8,0,1,37371
pos,POS-C038372,O=C(O)c1nc2ccccc2cc1Cl,train,8,0,1,6330
pos,POS-C038373,O=C(O)c1nc2ccccc2nc1C1CC1,train,5,0,1,505123
pos,POS-C038374,O=C(O)c1nc2ccccc2s1,train,5,0,1,437134
pos,POS-C038375,O=C(O)c1nc[nH]c1C(F)(F)F,train,6,0,1,427174
pos,POS-C038376,O=C(O)c1ncc(C2CC2)o1,train,5,0,1,433452
pos,POS-C038378,O=C(O)c1ncc2cc(Cl)c(F)cc2n1,train,5,0,1,443691
pos,POS-C038379,O=C(O)c1ncc2ccccc2c1O,train,8,0,1,7389
pos,POS-C038381,O=C(O)c1nccc2ccsc12,train,8,0,1,437096
pos,POS-C038384,O=C(O)c1ncccc1O,train,10,0,1,429699
pos,POS-C038385,O=C(O)c1ncccc1Oc1ccccc1,train,8,0,1,35522
pos,POS-C038386,O=C(O)c1nccn2ccnc12,train,8,0,1,432578
pos,POS-C038387,O=C(O)c1ncn(-c2ccccc2)n1,train,6,0,1,559806
pos,POS-C038388,O=C(O)c1ncn(-c2ncccc2F)n1,train,6,0,1,436968
pos,POS-C038390,O=C(O)c1ncn2cc(Cl)ccc12,train,5,0,1,436758
pos,POS-C038391,O=C(O)c1ncnc2[nH]ccc12,train,8,0,1,432535
pos,POS-C038392,O=C(O)c1ncnc2sccc12,train,8,0,1,432343
pos,POS-C038393,O=C(O)c1ncoc1-c1ccccc1Cl,train,5,0,1,6381
pos,POS-C038394,O=C(O)c1ncoc1C1CCC1,train,5,0,1,439118
pos,POS-C038395,O=C(O)c1ncoc1C1CCCN(C(=O)C2CC2)C1,train,5,0,1,45636
pos,POS-C038396,O=C(O)c1ncsc1-c1ccccc1,train,7,0,1,7291
pos,POS-C038398,O=C(O)c1ncsc1Cc1ccccc1,train,8,0,1,20922
pos,POS-C038399,O=C(O)c1nn(-c2ccc(F)c(F)c2)c2c1CCC2,train,6,0,1,36019
pos,POS-C038400,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1C1CCC2C1,train,6,0,1,512104
pos,POS-C038401,O=C(O)c1nn(-c2ccc(F)cc2F)c2c1[C@@H]1CC[C@H]2C1,train,5,0,1,512099
pos,POS-C038402,O=C(O)c1nn(-c2cccc(F)c2)c2c1CCC2,train,6,0,1,37008
pos,POS-C038403,O=C(O)c1nn(-c2cccc(F)c2F)c2c1CCC2,train,6,0,1,36030
pos,POS-C038405,O=C(O)c1nn(-c2ccccc2)cc1O,train,5,0,1,8495
pos,POS-C038406,O=C(O)c1nn(-c2ccccc2F)c2c1CCC2,train,6,0,1,37023
pos,POS-C038407,O=C(O)c1nn(Cc2ccccc2)c2ccccc12,train,5,0,1,83982
pos,POS-C038410,O=C(O)c1nnc2ccccc2n1,train,5,0,1,436990
pos,POS-C038411,O=C(O)c1nnn(-c2cc(F)cc(F)c2)c1-c1ccccn1,train,10,0,2,80253
pos,POS-C038413,O=C(O)c1nnn(-c2ccc(F)cc2)c1C1CC1,train,5,0,1,21855
pos,POS-C038414,O=C(O)c1nnn(-c2ccc3c(c2)OCCO3)c1-c1ccccn1,train,5,0,1,515547
pos,POS-C038416,O=C(O)c1nnn(-c2cccc(F)c2)c1C1CC1,train,8,0,1,21847
pos,POS-C038417,O=C(O)c1nnn(-c2ccccc2)c1C1CC1,train,8,0,1,22655
pos,POS-C038418,O=C(O)c1oc(-c2ccccc2)nc1C(F)F,train,5,0,1,19635
pos,POS-C038419,O=C(O)c1oc(C2CC2)nc1C(F)F,train,5,0,1,558853
pos,POS-C038420,O=C(O)c1oc2ccccc2c1Cn1cccn1,train,8,0,1,451068
pos,POS-C038421,O=C(O)c1occc1CN1C(=O)Cc2ccccc21,train,8,0,1,56886
pos,POS-C038422,O=C(O)c1ocnc1C(F)F,train,5,0,1,427159
pos,POS-C038424,O=C(O)c1sc(C2CC2)nc1-c1ccccc1,train,8,0,1,37418
pos,POS-C038425,O=C(O)c1sc(C2CC2)nc1C1CC1,train,16,0,1,446752
pos,POS-C038427,O=C(O)c1sc2ncccc2c1Cl,train,5,0,1,502216
pos,POS-C038428,O=C(O)c1sccc1CN1CCCCCC1CO,train,8,0,1,452725
pos,POS-C038429,O=C(O)c1sccc1CN1CCN(S(=O)(=O)c2ccccc2)CC1,train,8,0,1,517898
pos,POS-C038430,O=C(O)c1sccc1S(=O)(=O)N1CCCc2ccccc21,train,5,0,1,59975
pos,POS-C038432,O=C(O)c1scnc1C1CCCC1,train,7,0,1,440463
pos,POS-C038433,O=C(O/N=C1\c2ccccc2-c2nc3ccccc3nc21)c1ccco1,train,5,0,1,536967
pos,POS-C038434,O=C(OC(C(=O)c1ccccc1)c1ccccc1)c1cc2ccccc2oc1=O,train,5,0,1,361606
pos,POS-C038435,O=C(OC(C(=O)c1ccccc1)c1ccccc1)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,train,5,0,1,401621
pos,POS-C038436,O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1,train,24,0,1,286441
pos,POS-C038437,O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,train,8,0,1,308096
pos,POS-C038439,O=C(OC1C2CCC1C1CN(CCc3ccccc3)CC12)c1ccccc1,train,6,0,1,368448
pos,POS-C038441,O=C(OC1CCN(c2ccccc2Cl)C1=O)c1n[nH]c(=O)c2ccccc12,train,5,0,1,239177
pos,POS-C038442,O=C(OC1CN(c2nc3ccc(F)cc3s2)C1)c1cccnc1,train,5,0,1,117402
pos,POS-C038443,O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1,train,8,0,1,355785
pos,POS-C038444,O=C(OC1C[C@@H]2CC3C[C@H](C1)N2CC3=O)c1c[nH]c2ccccc12,train,18,0,1,252599
pos,POS-C038445,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,5,0,1,556408
pos,POS-C038449,O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,train,23,0,1,242889
pos,POS-C038450,O=C(OCC1(O)C(O)C=CC(OC(=O)c2ccccc2)C1O)c1ccccc1,train,5,0,1,309794
pos,POS-C038451,O=C(OCC1(O)C(OC(=O)c2ccccc2)C=CC(OC(=O)c2ccccc2)C1O)c1ccccc1,train,5,0,1,397880
pos,POS-C038453,O=C(OCC1=CC(Cl)C(O)C(OC(=O)c2ccccc2)C1O)c1ccccc1,train,5,0,1,306519
pos,POS-C038454,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,train,5,0,1,397786
pos,POS-C038455,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,train,8,0,1,414834
pos,POS-C038457,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(=O)C2OC(=O)C2C=CCC2)C(OC(=O)C2C=CCC2)C(O)C1O)C1C=CCC1,train,4,0,1,499362
pos,POS-C038459,O=C(OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccc(Cl)cc1)c1cccs1,train,5,0,1,481324
pos,POS-C038460,O=C(OCCN1CCCCC1)c1ccc(Br)cc1,train,5,0,1,70667
pos,POS-C038461,O=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1Br,train,5,0,1,281140
pos,POS-C038462,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,train,16,0,1,476916
pos,POS-C038463,O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1,train,5,0,1,270828
pos,POS-C038464,O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1,train,13,0,1,209456
pos,POS-C038466,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,5,0,1,538558
pos,POS-C038469,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,5,0,1,398498
pos,POS-C038470,O=C(OCc1cc(-c2cc3ccccc3o2)on1)C1CCCCC1,train,5,0,1,250953
pos,POS-C038471,O=C(OCc1cc(-c2ccco2)on1)c1cc2ccccc2o1,train,4,0,1,465509
pos,POS-C038472,O=C(OCc1cc(-c2ccco2)on1)c1ccc2ccccc2n1,train,8,0,1,198425
pos,POS-C038473,O=C(OCc1ccc(Cl)cc1)c1cc(=O)[nH]c2ccccc12,train,8,0,1,156598
pos,POS-C038474,O=C(OCc1ccccc1)N1CCCC(O)(CN2CCOCC2)C1,train,8,0,1,234876
pos,POS-C038475,O=C(OCc1ccccc1)N1CCN(C(c2ccccc2)c2nn[nH]n2)CC1,train,8,0,1,288190
pos,POS-C038476,O=C(OCc1ccccc1)N1CCNC2(CC2)C1,train,5,0,1,71509
pos,POS-C038478,O=C(OCc1ccccc1)N1CCNCC1CO,train,8,0,1,48896
pos,POS-C038479,O=C(OCc1ccccc1)N1CCNC[C@@H]1CO,train,5,0,1,48891
pos,POS-C038480,O=C(OCc1ccccc1)N1CCNC[C@H]1CO,train,8,0,1,48876
pos,POS-C038481,O=C(OCc1ccccc1)N1CCN[C@@H](CO)C1,train,5,0,1,48904
pos,POS-C038482,O=C(OCc1ccccc1)N1C[C@H](O)C[C@@H]1CO,train,5,0,1,47916
pos,POS-C038484,O=C(OCc1ccccc1)[C@@H]1C[C@@H]2CCC[C@@H]2N1,train,8,0,1,104518
pos,POS-C038485,O=C(OCc1ccccc1)[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1,train,8,0,1,551072
pos,POS-C038487,O=C(OCc1ccccc1)c1nc2ccccc2nc1N1CCN(c2ccccn2)CC1,train,8,0,1,375157
pos,POS-C038488,O=C(OCc1nc2ccccc2s1)c1ccc2c(c1)OCCO2,train,8,0,1,158352
pos,POS-C038489,O=C(OCc1nc2ccccc2s1)c1cccc(Br)c1,train,5,0,1,511933
pos,POS-C038490,O=C(ON1C(=O)CCC1=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,train,15,0,1,544931
pos,POS-C038491,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,5,0,1,415713
pos,POS-C038492,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,5,0,1,329718
pos,POS-C038493,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,5,0,1,329686
pos,POS-C038495,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,5,0,1,329655
pos,POS-C038496,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,5,0,1,384382
pos,POS-C038497,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,train,8,0,1,420529
pos,POS-C038498,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,3,0,1,415765
pos,POS-C038499,O=C(O[C@H]1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1,train,8,0,1,308088
pos,POS-C038501,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,13,0,1,397824
pos,POS-C038503,O=C(Oc1c(-c2ccco2)oc2ccccc2c1=O)c1ccccc1I,train,8,0,1,273474
pos,POS-C038504,O=C(Oc1c(/C=N/N2CCCCC2)sc2ccccc12)c1ccccc1,train,5,0,1,308524
pos,POS-C038505,O=C(Oc1c(Cl)cc(Cl)c2cccnc12)N1CCOCC1,train,5,0,1,57102
pos,POS-C038506,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,8,0,1,329673
pos,POS-C038507,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,12,0,2,556379
pos,POS-C038508,O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc(F)cc2)cc1)c1ccncc1,train,5,0,1,361567
pos,POS-C038510,O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,train,5,0,1,364807
pos,POS-C038511,O=C(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)c1ccccc1,train,8,0,1,275921
pos,POS-C038512,O=C(Oc1ccc2cccc(OC(=O)N3CCOCC3)c2c1)N1CCOCC1,train,5,0,1,287338
pos,POS-C038514,O=C(Oc1cccc(NC(=O)c2cccs2)c1)c1ccco1,train,8,0,1,116785
pos,POS-C038515,O=C(Oc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1)c1ccc(Cl)cc1Cl,train,3,0,1,273508
pos,POS-C038516,O=C(Oc1cccc2c(OC(=O)N3CCCCC3)cccc12)N1CCCCC1,train,5,0,1,545775
pos,POS-C038517,O=C(Oc1cccc2cccnc12)c1ccc2c3c(cccc13)CC2,train,10,0,2,328174
pos,POS-C038520,O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc([N+](=O)[O-])cc1,train,5,0,1,156214
pos,POS-C038521,O=C(Oc1nsnc1N1CCCCC1)N(c1ccccc1)c1ccccc1,train,7,0,1,283273
pos,POS-C038522,O=C([C@@H](Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)N1CCCC1,train,24,0,1,354534
pos,POS-C038523,O=C([C@@H](O)Cc1ccccc1)N1CCC(c2ccc(F)cc2)CC1,train,5,0,1,286666
pos,POS-C038524,O=C([C@@H]1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1,train,8,0,1,545649
pos,POS-C038525,O=C([C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)c1ccc2ccccc2c1)N1CCCC(O)CC1,train,8,0,1,496101
pos,POS-C038526,O=C([C@@H]1C[C@H]2CC[C@@H]1O2)N1CCC(c2n[nH]c(=O)[nH]2)CC1,train,5,0,1,75886
pos,POS-C038527,O=C([O-])C[n+]1c(-c2cscn2)[nH]c2ccccc21,train,8,0,1,35351
pos,POS-C038528,O=C([O-])C[n+]1c[nH]c2c1CCCC2,train,5,0,1,441075
pos,POS-C038529,O=C([O-])Cc1c[n+]2ccsc2[nH]1,train,8,0,1,432851
pos,POS-C038531,O=C(c1[nH]nc2nc[nH]c(=O)c12)N(Cc1ccccc1F)C1CC1,train,5,0,1,120831
pos,POS-C038532,O=C(c1[nH]ncc1Br)N1CCCC1Cc1cccc(F)c1,train,5,0,1,89007
pos,POS-C038533,O=C(c1c(-c2ccccc2)oc2ccc(O)cc12)N1CCOCC1,train,13,0,2,244337
pos,POS-C038534,O=C(c1c(Cl)cccc1Cl)N1CCCc2ccccc21,train,5,0,1,118387
pos,POS-C038536,O=C(c1c(F)cccc1Cl)N1CCN(CC(O)C2CC2)CC1,train,8,0,1,141188
pos,POS-C038541,O=C(c1c(O)cc(O)cc1O)C(c1coc2cc(O)cc(O)c2c1=O)C(c1ccc(O)cc1)c1ccc(O)cc1,train,5,0,1,405018
pos,POS-C038542,O=C(c1c2ccccc2cc2ccccc12)N1CCC(N2CCC[C@@H](C(=O)N3CCOCC3)C2)CC1,train,5,0,1,406429
pos,POS-C038543,O=C(c1c[nH]c(=O)c2ccccc12)N1CCC2(C1)C(=O)Nc1ccccc12,train,5,0,1,304294
pos,POS-C038546,O=C(c1c[nH]c2ccc(Br)cc12)C1CCCN1C(=O)OCc1ccccc1,train,5,0,1,306158
pos,POS-C038547,O=C(c1c[nH]c2ccc(Br)cc12)[C@@H]1CCCN1C(=O)OCc1ccccc1,train,5,0,1,306163
pos,POS-C038548,O=C(c1c[nH]c2ccccc12)N1CCCC(Oc2cccnn2)C1,train,5,0,1,473312
pos,POS-C038550,O=C(c1c[nH]c2ncccc12)N1CCN(C2CCCCC2)CC1,train,8,0,1,476199
pos,POS-C038553,O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCCC(c2nnc3ccccn23)C1,train,8,0,1,306482
pos,POS-C038554,O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CC(S(=O)(=O)Cc2ccco2)C1,train,5,0,1,243533
pos,POS-C038556,O=C(c1cc(-c2ccccc2)on1)N1CC(Cn2ccnc2)C1,train,8,0,1,467089
pos,POS-C038559,O=C(c1cc(-c2ccccc2)on1)N1CCC2(CC1)OCCO2,train,8,0,1,171702
pos,POS-C038560,O=C(c1cc(-c2ccco2)on1)N(CCn1ccc(C(F)(F)F)n1)C1CCCC1,train,8,0,1,248618
pos,POS-C038562,O=C(c1cc(-c2ccco2)on1)N1CC(Oc2nc3c(C(F)(F)F)cccc3s2)C1,train,8,0,1,238703
pos,POS-C038563,O=C(c1cc(-c2ccco2)on1)N1CCC(c2cccs2)CC1,train,8,0,1,466677
pos,POS-C038564,O=C(c1cc(-c2ccco2)on1)N1CCCN(C2CCC2)CC1,train,8,0,1,183511
pos,POS-C038565,O=C(c1cc(-c2cccs2)[nH]n1)N1CC(Oc2cccnc2)C1,train,8,0,1,516114
pos,POS-C038566,O=C(c1cc(-c2cccs2)[nH]n1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,train,8,0,1,368293
pos,POS-C038567,O=C(c1cc(-c2ccoc2)n[nH]1)N1CC(C2CCOCC2)C1,train,5,0,1,138429
pos,POS-C038568,O=C(c1cc(-c2cnc3[nH]ccc3c2)ccn1)N1CC2(CCC2)C1c1cccnc1,train,8,0,1,363180
pos,POS-C038569,O=C(c1cc(-n2cccc2)ccn1)N1CCn2c1nc1ccccc12,train,13,0,2,240511
pos,POS-C038570,O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCC(N2CCOC2=O)CC1,train,5,0,1,144134
pos,POS-C038571,O=C(c1cc(=O)[nH]c(C2CC2)n1)N1CCCc2ncccc21,train,5,0,1,127911
pos,POS-C038572,O=C(c1cc(=O)[nH]c(C2CC2)n1)N1C[C@H]2COC[C@@]2(C(=O)N2CCCC2)C1,train,8,0,1,265641
pos,POS-C038573,O=C(c1cc(=O)[nH]c2c1CCCC2)N1CCOc2ccccc2C1,train,8,0,1,252572
pos,POS-C038575,O=C(c1cc(=O)c(OCc2ccccc2)co1)N1CCN(c2cccc(Cl)c2)CC1,train,8,0,1,546893
pos,POS-C038577,O=C(c1cc(=O)c2ccccc2o1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1,train,8,0,1,239396
pos,POS-C038578,O=C(c1cc(=O)c2ccccc2o1)N1CCC(c2cccs2)C1,train,8,0,1,202683
pos,POS-C038580,O=C(c1cc(=O)n2[nH]cnc2n1)N1CCC(Cc2ccccc2)C1,train,8,0,1,168737
pos,POS-C038581,O=C(c1cc(Br)cs1)N(Cc1ccsc1)C1CC1,train,5,0,1,37803
pos,POS-C038582,O=C(c1cc(Br)cs1)N1CC(Cn2ccnc2)C1,train,5,0,1,23370
pos,POS-C038583,O=C(c1cc(C(F)(F)F)c[nH]c1=O)N(Cc1ccccn1)C1CC1,train,8,0,1,120434
pos,POS-C038587,O=C(c1cc(C2CC2)[nH]n1)N1CCN(c2ccc(Cl)cc2)CC1,train,8,0,1,468462
pos,POS-C038589,O=C(c1cc(C2CC2)oc1C1CC1)N1CCCC(c2ccn[nH]2)C1,train,8,0,1,480284
pos,POS-C038590,O=C(c1cc(C2CC2)on1)N(C1CCCCC1)C1CCCCC1,train,8,0,1,271173
pos,POS-C038591,O=C(c1cc(C2CC2)on1)N1CC(Oc2ccnc(C(F)(F)F)c2)C1,train,5,0,1,120541
pos,POS-C038592,O=C(c1cc(C2CC2)on1)N1CCC(COc2ncccc2C(F)(F)F)CC1,train,8,0,1,251752
pos,POS-C038593,O=C(c1cc(C2CC2)on1)N1CCC(Oc2ccsc2)CC1,train,5,0,1,135028
pos,POS-C038594,O=C(c1cc(C2CCOCC2)ncn1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,train,5,0,1,552194
pos,POS-C038595,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1,train,16,0,1,364545
pos,POS-C038596,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCNCC1,train,8,0,1,279814
pos,POS-C038597,O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCn2nc(C(F)(F)F)nc2C1,train,8,0,1,328277
pos,POS-C038598,O=C(c1cc(Cl)c2c(c1)OCCCO2)N(CC(F)F)CC1CCC1,train,8,0,1,178336
pos,POS-C038599,O=C(c1cc(Cl)ccc1-n1cnnn1)N1CCN(CC2CCCO2)CC1,train,8,0,1,182313
pos,POS-C038603,O=C(c1cc(F)c(Oc2ccccc2)c(F)c1)N1C[C@@H](O)C[C@H]1CO,train,5,0,1,206083
pos,POS-C038605,O=C(c1cc(F)cc2ccoc12)N1CCC(N2CCNC2=O)CC1,train,5,0,1,171055
pos,POS-C038607,O=C(c1cc(F)ccc1F)N1CCC2(C1)Nc1cccnc1N=C2NCc1ccccc1,train,8,0,1,362746
pos,POS-C038608,O=C(c1cc(N2CCNC2=O)ccc1F)N1CCCN(c2ccccc2Cl)CC1,train,8,0,1,312218
pos,POS-C038609,O=C(c1cc(N2CCOCC2)ncn1)N1CCc2ccccc2C1,train,4,0,1,218826
pos,POS-C038611,O=C(c1cc(OCC(F)F)ccn1)N1CCC(Cc2ccccc2)C1,train,8,0,1,251507
pos,POS-C038612,O=C(c1cc(Oc2ccccc2)ccn1)N1CCOCC1CCO,train,8,0,1,217859
pos,POS-C038613,O=C(c1cc(S(=O)(=O)N2CCCC2Cc2ccccc2Cl)c[nH]1)N1CCCC1,train,8,0,1,291634
pos,POS-C038614,O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCC[C@@H]2C1,train,5,0,1,281261
pos,POS-C038616,O=C(c1cc2c(F)ccc(F)c2[nH]1)N1Cc2cnn(-c3ccccc3)c2C1,train,5,0,1,274005
pos,POS-C038617,O=C(c1cc2c([nH]c1=O)CCCC2)N1CCCC(Oc2ccccc2Cl)C1,train,5,0,1,315046
pos,POS-C038619,O=C(c1cc2c(s1)-c1ccsc1CC2)N1CCN(c2ccccn2)CC1,train,8,0,1,280493
pos,POS-C038620,O=C(c1cc2c(s1)CCC(C(=O)N1CCN(c3ccccn3)CC1)C2)N1CCCCC1,train,8,0,1,370304
pos,POS-C038621,O=C(c1cc2c(s1)CCCCC2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,train,8,0,1,339367
pos,POS-C038623,O=C(c1cc2cc(F)ccc2[nH]1)N1CCCC(Cn2ccnn2)C1,train,5,0,1,171173
pos,POS-C038626,O=C(c1cc2cccc(C(F)(F)F)c2[nH]c1=O)N1CCS(=O)(=O)CC1,train,5,0,1,85694
pos,POS-C038629,O=C(c1cc2ccccc2[nH]1)N1CCCC(Oc2cnccn2)C1,train,8,0,1,473140
pos,POS-C038630,O=C(c1cc2ccccc2[nH]1)N1CCN(c2ccc(=O)n(-c3ccc(Cl)cc3)n2)CC1,train,5,0,1,348900
pos,POS-C038631,O=C(c1cc2ccccc2c(=O)o1)N1CCCc2ccccc21,train,8,0,1,532647
pos,POS-C038632,O=C(c1cc2ccccc2n1Cc1ccccc1F)N1CCC2C(CCC(=O)N2C2CC2)C1,train,5,0,1,392227
pos,POS-C038633,O=C(c1cc2ccccc2o1)N1CC(Oc2nccs2)C1,train,5,0,1,84084
pos,POS-C038634,O=C(c1cc2ccccc2o1)N1CCSC(c2ccco2)CC1,train,8,0,1,208242
pos,POS-C038635,O=C(c1cc2ccccc2oc1=O)c1coc2c1cc(O)c1ccccc12,train,6,0,1,327906
pos,POS-C038636,O=C(c1cc2ccccc2s1)N(Cc1ccsc1)C1CC1,train,8,0,1,163057
pos,POS-C038637,O=C(c1cc2ccccc2s1)N1CC(Cn2cc(Cl)cn2)C1,train,8,0,1,120088
pos,POS-C038638,O=C(c1cc2ccccc2s1)N1CCC(c2ccsc2)CC1,train,5,0,1,208561
pos,POS-C038640,O=C(c1cc2ccccn2c1)N1CCCC(Cc2nc(-c3ccsc3)no2)C1,train,8,0,1,309006
pos,POS-C038642,O=C(c1cc2ccncc2c(=O)[nH]1)N1CCC2(CC1)CC2(F)F,train,8,0,1,461758
pos,POS-C038644,O=C(c1cc2n(n1)CCCC2)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1,train,8,0,1,343466
pos,POS-C038645,O=C(c1cc2n(n1)CCCO2)N1CCC(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)CC1,train,8,0,1,341896
pos,POS-C038647,O=C(c1cc2nc(-c3ccccc3)cc(=O)n2[nH]1)N1CCN(C(=O)C2CC2)CC1,train,5,0,1,311658
pos,POS-C038648,O=C(c1cc2ncccc2o1)N1CCCC(N2CCCC2=O)C1,train,8,0,1,175460
pos,POS-C038649,O=C(c1cc2occc2s1)N1CCN(C(=O)C2CC23CCNCC3)CC1,train,8,0,1,262328
pos,POS-C038652,O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCNCC2)cc1,train,18,0,1,391313
pos,POS-C038653,O=C(c1ccc(-c2ccc(F)cc2)s1)N1CCN(c2cccnn2)CC1,train,8,0,1,478153
pos,POS-C038658,O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(-n3cccn3)nn2)CC1,train,8,0,1,364119
pos,POS-C038659,O=C(c1ccc(-c2cccs2)cc1)N1CC(n2ccnn2)C1,train,5,0,1,121714
pos,POS-C038660,O=C(c1ccc(-c2ccsc2)cc1)N1CC(n2nccn2)C1,train,8,0,1,121649
pos,POS-C038665,O=C(c1ccc(-c2csc(C3CC3)n2)cc1)N1CCCCCC1,train,8,0,1,259511
pos,POS-C038666,O=C(c1ccc(-c2csnn2)cc1)N1CCCC1,train,5,0,1,40614
pos,POS-C038668,O=C(c1ccc(-c2nc3ccc(F)cc3o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1,train,8,0,1,331263
pos,POS-C038669,O=C(c1ccc(-c2ncn[nH]2)cc1)N1CCOC(C(F)F)C1,train,5,0,1,60755
pos,POS-C038670,O=C(c1ccc(-c2noc(C3CC3)n2)cc1)N1CCCN(c2nc3ncccc3o2)CC1,train,5,0,1,351573
pos,POS-C038671,O=C(c1ccc(-n2ccc(C(F)(F)F)n2)cc1)N1CCC(C(O)c2ccccc2)CC1,train,8,0,1,350605
pos,POS-C038672,O=C(c1ccc(-n2cccc2)cc1)N1C2CCC1CC(n1cccn1)C2,train,5,0,1,313496
pos,POS-C038673,O=C(c1ccc(-n2cccc2)cc1)N1CC(N2C(=O)CNC2=O)C1,train,5,0,1,165209
pos,POS-C038674,O=C(c1ccc(-n2cccc2)cc1)N1CCCC1Cn1nccn1,train,8,0,1,214881
pos,POS-C038675,O=C(c1ccc(-n2cccn2)nc1)N1CCCC(c2ccn[nH]2)C1,train,5,0,1,173201
pos,POS-C038676,O=C(c1ccc(-n2cncn2)cc1)N1CC=C(c2ccc(F)cc2)CC1,train,5,0,1,276530
pos,POS-C038677,O=C(c1ccc(-n2cnnc2)cc1)N1CCC(C(O)c2ccccc2)CC1,train,6,0,1,313692
pos,POS-C038678,O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)[C@@H]1CCCNC1,train,8,0,1,544776
pos,POS-C038679,O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1,train,5,0,1,282920
pos,POS-C038680,O=C(c1ccc(=O)[nH]c1)N1CCN(C(=O)C2CC2C2CCCCC2)CC1,train,8,0,1,297970
pos,POS-C038682,O=C(c1ccc(=O)n(Cc2cccc(F)c2)n1)N1CCCC1,train,5,0,1,126520
pos,POS-C038683,O=C(c1ccc(=O)n(Cc2ccccc2Cl)c1)N1CCc2ccccc21,train,5,0,1,541267
pos,POS-C038684,O=C(c1ccc(Br)cc1)N1CCC(Oc2ccc(Cl)cn2)CC1,train,5,0,1,163091
pos,POS-C038685,O=C(c1ccc(Br)cc1)N1CCN(c2ccc(-c3ccccc3)nn2)CC1,train,8,0,1,485916
pos,POS-C038686,O=C(c1ccc(Br)cc1)N1CCc2cc(-c3ccno3)ccc21,train,5,0,1,198589
pos,POS-C038689,O=C(c1ccc(Br)cn1)N1CC(CO)C1,train,5,0,1,446692
pos,POS-C038690,O=C(c1ccc(Br)cn1)N1CCN(C(=O)C2CCCO2)CC1,train,5,0,1,98077
pos,POS-C038692,O=C(c1ccc(Br)o1)N(Cc1ccccc1)CC1CCC1,train,8,0,1,169940
pos,POS-C038693,O=C(c1ccc(Br)o1)N1CC(Cn2ccnc2)C1,train,5,0,1,23360
pos,POS-C038694,O=C(c1ccc(Br)o1)N1CCC(COc2ccncc2Cl)CC1,train,5,0,1,516520
pos,POS-C038696,O=C(c1ccc(Br)o1)N1CCC(Oc2nccs2)C1,train,5,0,1,449049
pos,POS-C038697,O=C(c1ccc(Br)o1)N1CCC(c2cccs2)CC1,train,5,0,1,60176
pos,POS-C038698,O=C(c1ccc(Br)o1)N1CCN(Cc2nnnn2-c2ccccc2)CC1,train,5,0,1,165987
pos,POS-C038699,O=C(c1ccc(Br)o1)N1CCN(c2ccccn2)CC1,train,8,0,1,60076
pos,POS-C038700,O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1,train,4,0,1,411418
pos,POS-C038701,O=C(c1ccc(C(=O)N2CCC(c3ccccc3)C2)cc1)N1CCC(c2ccccc2)C1,train,5,0,1,398416
pos,POS-C038704,O=C(c1ccc(C(F)(F)F)cc1)N1CCOC2CCCCC21,train,5,0,1,517604
pos,POS-C038705,O=C(c1ccc(C(F)(F)F)cc1N1CCCC1)N1CCC(c2cn[nH]c2)CC1,train,8,0,1,483599
pos,POS-C038707,O=C(c1ccc(C(F)(F)F)nc1)N1CCC(COc2ccc3nc(C4CC4)cn3n2)CC1,train,5,0,1,333650
pos,POS-C038710,O=C(c1ccc(C(F)(F)F)nc1)N1CCCC1c1cccnc1,train,8,0,1,120405
pos,POS-C038711,O=C(c1ccc(C(F)(F)F)s1)N1CCC2(C1)Nc1cccnc1N=C2NC1CCCC1,train,5,0,1,312627
pos,POS-C038713,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCCCC1c1ccncc1,train,8,0,1,289472
pos,POS-C038714,O=C(c1ccc(C2CC2)[nH]c1=O)N1CCCc2cc(F)ccc21,train,8,0,1,472344
pos,POS-C038715,O=C(c1ccc(C2CCCCC2)cc1)N1CCCC(n2ccnn2)C1,train,8,0,1,540142
pos,POS-C038716,O=C(c1ccc(CN2C(=O)CSc3ncccc32)cc1)N1CCN(c2ccccn2)CC1,train,8,0,1,364872
pos,POS-C038717,O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1,train,5,0,1,270093
pos,POS-C038718,O=C(c1ccc(CN[C@@H]2CC(Cn3cccn3)C[C@H]2O)cc1)N1CCOCC1,train,8,0,1,324291
pos,POS-C038721,O=C(c1ccc(COc2cccc3ccccc23)o1)N1CCCC1,train,8,0,1,280905
pos,POS-C038722,O=C(c1ccc(CSc2ccccc2)cc1)N1CCCCCC1,train,16,0,1,291491
pos,POS-C038723,O=C(c1ccc(Cc2ccccc2)[nH]1)N1CCCCC1c1ncc[nH]1,train,8,0,1,539374
pos,POS-C038724,O=C(c1ccc(Cl)c(N2CCCC2)n1)N1CCCCC12CC1CCC(C2)N1,train,5,0,1,325013
pos,POS-C038726,O=C(c1ccc(Cl)cc1)N1CCC(=Cc2ccc(C3=NCCO3)cc2)CC1,train,8,0,1,332306
pos,POS-C038727,O=C(c1ccc(Cl)cc1)N1CCC(CCOc2ccccc2)CC1,train,8,0,1,286219
pos,POS-C038730,O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(-c3ccc4ccccc4c3)nn2)CC1,train,5,0,1,373864
pos,POS-C038732,O=C(c1ccc(Cl)cc1Cl)N1CC(Cn2ccnc2)C1,train,5,0,1,58689
pos,POS-C038734,O=C(c1ccc(Cl)s1)N(Cc1ccco1)C1CCOCC1,train,5,0,1,92412
pos,POS-C038735,O=C(c1ccc(Cl)s1)N1CCC(c2ccsc2)CC1,train,8,0,1,60646
pos,POS-C038736,O=C(c1ccc(Cl)s1)N1CCCC(Oc2cnccn2)C1,train,8,0,1,453833
pos,POS-C038738,O=C(c1ccc(Cn2ccnn2)o1)N1CCC2(CCCC2)CC1,train,5,0,1,187733
pos,POS-C038739,O=C(c1ccc(Cn2cncn2)cc1)N1CCc2ccccc21,train,5,0,1,528092
pos,POS-C038741,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)([C@@H]2CCCCN2)C1,train,32,0,1,310477
pos,POS-C038742,O=C(c1ccc(F)c2occc12)N1CCCC(N2CCNC2=O)C1,train,5,0,1,171042
pos,POS-C038743,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,train,32,0,1,333691
pos,POS-C038745,O=C(c1ccc(F)cc1)N1CCCC(C(=O)N2CCOC3CCCCC32)C1,train,8,0,1,322750
pos,POS-C038747,O=C(c1ccc(F)cc1)N1CCCN(C(=O)C(O)c2ccc(Cl)cc2F)CC1,train,5,0,1,279075
pos,POS-C038748,O=C(c1ccc(F)cc1)N1CCCN(C(=O)c2csc(Cc3ccccc3)n2)CC1,train,8,0,1,350729
pos,POS-C038750,O=C(c1ccc(F)cc1)N1CCN(Cc2nc(C3CC3)cs2)CC1,train,8,0,1,216803
pos,POS-C038752,O=C(c1ccc(F)cc1Cl)N1CC(N2CC3CCCC3C2)C1,train,8,0,1,178349
pos,POS-C038753,O=C(c1ccc(F)cc1Cl)N1CCC(c2cccs2)C1,train,8,0,1,456094
pos,POS-C038754,O=C(c1ccc(F)cn1)N1CCc2c(cnn2-c2ccccc2)C1,train,8,0,1,201886
pos,POS-C038755,O=C(c1ccc(I)cc1)c1c[nH]cc1-c1ccccc1,train,10,0,1,156837
pos,POS-C038756,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N(Cc1ccccn1)c1nc2ccccc2s1,train,5,0,1,493442
pos,POS-C038759,O=C(c1ccc(N2CCN(CCO)CC2)nc1)N1CCOCC1,train,8,0,1,464769
pos,POS-C038760,O=C(c1ccc(N2CCN(c3ncccn3)CC2)nn1)N1CCc2ccccc21,train,5,0,1,486940
pos,POS-C038762,O=C(c1ccc(N2CCOCC2)cc1)N1CC2CCCC2(COc2ncc(F)cn2)C1,train,7,0,1,492724
pos,POS-C038764,O=C(c1ccc(NC(=S)Nc2ccccc2)cc1)N1CCCC1,train,5,0,1,214216
pos,POS-C038766,O=C(c1ccc(NCC2CC2)nc1)N1CCC(c2c[nH]c3ncccc23)CC1,train,5,0,1,339900
pos,POS-C038768,O=C(c1ccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)N1CCCCCC1,train,8,0,1,538779
pos,POS-C038770,O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1,train,5,0,1,552979
pos,POS-C038771,O=C(c1ccc(O)c(Cl)c1)N1CCC(C2CCOCC2)CC1,train,5,0,1,186013
pos,POS-C038772,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,5,0,1,319021
pos,POS-C038773,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,5,0,1,254516
pos,POS-C038775,O=C(c1ccc(OC(F)(F)F)cc1)N1CCCC(Oc2ccncc2)C1,train,8,0,1,206119
pos,POS-C038776,O=C(c1ccc(OC(F)(F)F)cc1)N1CCCN(C2CCSCC2)CC1,train,8,0,1,226913
pos,POS-C038778,O=C(c1ccc(OC(F)(F)F)cc1)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,train,8,0,1,206183
pos,POS-C038780,O=C(c1ccc(OC(F)F)nc1)N1CCCC1c1ccncc1,train,16,0,1,461742
pos,POS-C038781,O=C(c1ccc(OC(F)F)nc1)N1CCOC2(CCCCCC2)C1,train,5,0,1,186084
pos,POS-C038782,O=C(c1ccc(OC2CCCC2)nc1)N1CC(n2nccn2)C1,train,5,0,1,140081
pos,POS-C038783,O=C(c1ccc(OC2CCCC2)nc1)N1CC2CN(c3nccs3)CC2C1,train,8,0,1,293215
pos,POS-C038784,O=C(c1ccc(OCC(F)F)nc1)N1CCC1c1cccc(F)c1,train,7,0,1,161700
pos,POS-C038785,O=C(c1ccc(OCC2CCCCC2)cc1)N1CC2(CCNCC2)[C@H]2COC[C@H]21,train,8,0,1,372021
pos,POS-C038788,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,train,16,0,1,398323
pos,POS-C038789,O=C(c1ccc(OCCOc2ccccc2)cc1)N1CCOCC1,train,8,0,1,257725
pos,POS-C038790,O=C(c1ccc(OCc2ccccc2)cc1)C1CCNCC1,train,5,0,1,479765
pos,POS-C038791,O=C(c1ccc(Oc2ccc(F)cc2)cc1)N1CCCNCC1,train,8,0,1,213056
pos,POS-C038792,O=C(c1ccc(Oc2ccccc2)cc1)N1C2CCC1COC2,train,7,0,1,250651
pos,POS-C038793,O=C(c1ccc(Oc2ccccc2)cc1)N1CC(Nc2ncccn2)C1,train,8,0,1,278199
pos,POS-C038794,O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12,train,7,0,1,374855
pos,POS-C038796,O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC(n2nccn2)C1,train,5,0,1,140364
pos,POS-C038797,O=C(c1ccc([N+](=O)[O-])cc1Cl)N1CCN(CC2CC2)CC1,train,8,0,1,98392
pos,POS-C038799,O=C(c1ccc2[nH]ccc2c1)N1CCC(Oc2cccnn2)CC1,train,5,0,1,473262
pos,POS-C038800,O=C(c1ccc2[nH]cnc2n1)N1CCOC(c2ccc(Br)cc2)C1,train,5,0,1,160965
pos,POS-C038802,O=C(c1ccc2c(=O)[nH]cnc2c1)N1CCC(C(F)F)CC1,train,5,0,1,89636
pos,POS-C038803,O=C(c1ccc2c(c1)CCCC2)N1CCCCC1c1nc(=O)[nH][nH]1,train,5,0,1,225384
pos,POS-C038804,O=C(c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CO2)N1CCN(c2ccccn2)CC1,train,8,0,1,374985
pos,POS-C038805,O=C(c1ccc2c(c1)OCCO2)N1CCC(C(=O)O)(C(F)(F)F)C1,train,5,0,1,87619
pos,POS-C038806,O=C(c1ccc2c(c1)OCCO2)N1CCCCC1,train,8,0,1,70221
pos,POS-C038807,O=C(c1ccc2c(c1)OCO2)N1C2CCC1CC(n1ccnc1)C2,train,5,0,1,213806
pos,POS-C038809,O=C(c1ccc2c(c1)OCO2)N1CCC(c2cccs2)CC1,train,8,0,1,169568
pos,POS-C038810,O=C(c1ccc2c(c1)OCO2)N1CCCC(Oc2ccncn2)C1,train,5,0,1,168192
pos,POS-C038812,O=C(c1ccc2c(c1)OCO2)N1CCN(CC(O)C2CC2)CC1,train,5,0,1,187219
pos,POS-C038813,O=C(c1ccc2c(c1)OCO2)N1CCN(c2cc(-c3ccccc3)[nH]n2)CC1,train,8,0,1,309106
pos,POS-C038814,O=C(c1ccc2c(c1)OCO2)N1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1,train,5,0,1,275284
pos,POS-C038815,O=C(c1ccc2c(c1)OCO2)N1CCOC2(CCOCC2)C1,train,5,0,1,141008
pos,POS-C038816,O=C(c1ccc2c(c1)OCO2)N1CCc2nc3cc[nH]n3c(=O)c2C1,train,5,0,1,160115
pos,POS-C038820,O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1,train,7,0,1,384084
pos,POS-C038821,O=C(c1ccc2c(n1)OCCO2)N1CCN(CCc2ccccc2)CC1,train,8,0,1,289718
pos,POS-C038822,O=C(c1ccc2cc[nH]c2c1)N1CCc2c([nH]c(-c3ccc(F)cc3)nc2=O)C1,train,8,0,1,328698
pos,POS-C038823,O=C(c1ccc2cc[nH]c2c1)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,train,5,0,1,249592
pos,POS-C038824,O=C(c1ccc2ccccc2c1)N1CCOC(c2ccccc2)C1,train,8,0,1,307610
pos,POS-C038827,O=C(c1ccc2ccccc2n1)N1CCC(COc2ccc(F)cn2)C1,train,8,0,1,277600
pos,POS-C038828,O=C(c1ccc2ccccc2n1)N1CCN(c2ccccc2)CC1,train,8,0,1,538076
pos,POS-C038829,O=C(c1ccc2cccnn12)N1CCOC2(CCOCC2)CC1,train,8,0,1,183220
pos,POS-C038830,O=C(c1ccc2n[nH]c(=O)n2c1)N1CCc2cc(F)ccc21,train,5,0,1,82670
pos,POS-C038832,O=C(c1ccc2nc[nH]c2c1)N1CCC(Cn2nc3c(cc2=O)CCC3)CC1,train,8,0,1,542516
pos,POS-C038833,O=C(c1ccc2nc[nH]c2c1)N1CCN(c2nc(-c3ccccn3)nc3c2CCC3)CC1,train,8,0,1,365028
pos,POS-C038834,O=C(c1ccc2nc[nH]c2c1)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,train,8,0,1,491503
pos,POS-C038835,O=C(c1ccc2nccn2n1)N1CCN(S(=O)(=O)C2CC2)CC1,train,8,0,1,69862
pos,POS-C038837,O=C(c1ccc2nccnc2c1)N1CC2CC1CS2(=O)=O,train,5,0,1,453685
pos,POS-C038838,O=C(c1ccc2nccnc2c1)N1CC2CCCC2(COc2ncc(F)cn2)C1,train,8,0,1,308300
pos,POS-C038840,O=C(c1ccc2ncn(-c3ccc(Cl)cc3)c2c1)N1CCCN(CC2CCCO2)CC1,train,8,0,1,549158
pos,POS-C038841,O=C(c1ccc2ncsc2c1)N1CC(COc2cccnc2)C1,train,8,0,1,162274
pos,POS-C038842,O=C(c1ccc2ncsc2c1)N1CCC(c2ccsc2)C1,train,5,0,1,121431
pos,POS-C038844,O=C(c1ccc2nnc(C3CC3)n2n1)N1CCN(c2ccc(F)c(Cl)c2)CC1,train,8,0,1,478318
pos,POS-C038846,O=C(c1ccc2nsnc2c1)N1CC(n2c(C3CC3)nc3ccccc32)C1,train,8,0,1,276884
pos,POS-C038847,O=C(c1ccc2snnc2c1)N1CCN(c2ccccn2)CC1,train,5,0,1,462016
pos,POS-C038849,O=C(c1ccc[nH]c1=O)N1CCC(Oc2cnccn2)CC1,train,5,0,1,457560
pos,POS-C038851,O=C(c1cccc(-c2c(F)cccc2F)c1)N1CCC[C@H](O)C1,train,8,0,1,206051
pos,POS-C038853,O=C(c1cccc(-c2nccnc2N2CCCC2)c1)N1CCN(c2ccccc2)CC1,train,8,0,1,378331
pos,POS-C038854,O=C(c1cccc(-c2noc(=O)[nH]2)c1)N1CCC(c2nnc3n2CCC3)CC1,train,8,0,1,254462
pos,POS-C038855,O=C(c1cccc(-c2noc(C(F)(F)F)n2)c1)N1C2COCC1C2,train,5,0,1,83577
pos,POS-C038856,O=C(c1cccc(-n2cccn2)c1)N1CCC(Oc2ncccn2)C1,train,8,0,1,207923
pos,POS-C038858,O=C(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1,train,5,0,1,144669
pos,POS-C038860,O=C(c1cccc(Br)c1)N1CCN(c2nc3ccc(Cl)cc3s2)CC1,train,5,0,1,201133
pos,POS-C038861,O=C(c1cccc(Br)c1)N1CCc2ncncc2C1,train,5,0,1,56993
pos,POS-C038862,O=C(c1cccc(C(F)(F)F)c1)N1CCC(C(=O)N2CCOCC2)CC1,train,8,0,1,220368
pos,POS-C038863,O=C(c1cccc(C(F)(F)F)c1)N1CCC(n2nc(C3CC3)ccc2=O)CC1,train,5,0,1,281723
pos,POS-C038865,O=C(c1cccc(Cl)c1)N1CCC(N2CCc3ccccc32)CC1,train,5,0,1,538683
pos,POS-C038866,O=C(c1cccc(Cl)c1)N1CCC2CN(c3ccccn3)CC21,train,8,0,1,529028
pos,POS-C038867,O=C(c1cccc(Cl)c1)N1CCN=C1SCc1cccnc1,train,8,0,1,120096
pos,POS-C038868,O=C(c1cccc(Cl)c1)N1N=C(c2ccco2)CC1c1ccco1,train,8,0,1,198841
pos,POS-C038869,O=C(c1cccc(Cl)c1F)N1CCN(Cc2cccc(Nc3nccs3)n2)CC1,train,5,0,1,279089
pos,POS-C038870,O=C(c1cccc(Cn2ccnn2)c1)N1C[C@H]2COC[C@H]2C1,train,5,0,1,462724
pos,POS-C038872,O=C(c1cccc(F)c1)N1CCC(S(=O)(=O)Cc2ccco2)C1,train,5,0,1,126861
pos,POS-C038873,O=C(c1cccc(F)c1)N1CCCN(C(=O)c2ncsc2-c2ccccc2)CC1,train,8,0,1,331247
pos,POS-C038874,O=C(c1cccc(F)c1)N1CCN(c2cc(N3CCOCC3)ncn2)CC1,train,8,0,1,258561
pos,POS-C038876,O=C(c1cccc(N2C(=O)CCS2(=O)=O)c1)N1CCN(C(=O)c2ccco2)CC1,train,8,0,1,249811
pos,POS-C038877,O=C(c1cccc(N2CCCC2)c1)N1CCCC(C2CCNC2)C1,train,5,0,1,299957
pos,POS-C038879,O=C(c1cccc(NCc2cnc3ccnn3c2)c1)N1CCCC(O)C1,train,5,0,1,257199
pos,POS-C038880,O=C(c1cccc(NS(=O)(=O)c2cccc(F)c2)c1)N1CCN(c2ccccc2)CC1,train,8,0,1,491789
pos,POS-C038882,O=C(c1cccc(Nc2ncccn2)c1)N1CC(O)C1,train,5,0,1,509602
pos,POS-C038883,O=C(c1cccc(OC(F)(F)F)c1)N1CC(Cn2ccnc2)C1,train,8,0,1,87475
pos,POS-C038884,O=C(c1cccc(OC(F)(F)F)c1)N1CCSC(c2ccco2)CC1,train,5,0,1,164013
pos,POS-C038886,O=C(c1cccc(OCc2cccnc2)c1)N1CC[C@@H]2CNC[C@@H]2CC1,train,5,0,1,319866
pos,POS-C038887,O=C(c1cccc(Oc2ccc(F)cc2)c1)N1CCC(c2cccs2)S(=O)(=O)CC1,train,8,0,1,331324
pos,POS-C038888,O=C(c1cccc(Oc2cnccn2)c1)N1CCOCC1CCO,train,5,0,1,176298
pos,POS-C038890,O=C(c1cccc2[nH]cnc12)N1CCOCC2(CCCC2)C1,train,8,0,1,183127
pos,POS-C038891,O=C(c1cccc2c1CCN2C(=O)C1CC1)N1CCOCC1,train,8,0,1,180035
pos,POS-C038893,O=C(c1cccc2c1OCCO2)N1CC(Oc2ccncc2)C1,train,8,0,1,466840
pos,POS-C038894,O=C(c1cccc2c1OCCO2)N1CCC(Oc2cnccn2)C1,train,8,0,1,168168
pos,POS-C038895,O=C(c1cccc2c1OCCO2)N1CCCN(C2CCSC2)CC1,train,8,0,1,231052
pos,POS-C038896,O=C(c1cccc2ccccc12)N1CC(Nc2ncccn2)C1,train,8,0,1,528097
pos,POS-C038897,O=C(c1cccc2ccccc12)N1CCN(C(=O)C2CC2c2cccs2)CC1,train,5,0,1,546972
pos,POS-C038900,O=C(c1ccccc1)C1CCN(C(=O)c2cn(CC(O)c3ccccc3F)nn2)CC1,train,8,0,1,352224
pos,POS-C038905,O=C(c1ccccc1)N1CCC(Cn2cc(C3CC3)nn2)C1,train,8,0,1,180757
pos,POS-C038906,O=C(c1ccccc1)N1CCC(c2n[nH]c(=O)o2)CC1,train,5,0,1,454153
pos,POS-C038907,O=C(c1ccccc1)N1CCCN(C(=O)c2ccccc2)CC1,train,8,0,1,252393
pos,POS-C038909,O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)CCOc3ccccc3)ccc21,train,8,0,1,365534
pos,POS-C038911,O=C(c1ccccc1)N1CCN(C(=O)C2CCOCC2)CC1,train,5,0,1,186726
pos,POS-C038912,O=C(c1ccccc1)N1CCc2sc(C(=O)N3CCN(c4ccccn4)CC3)cc2C1,train,8,0,1,365703
pos,POS-C038913,O=C(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccccc2c1=O,train,8,0,1,328185
pos,POS-C038914,O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C1CCCO1,train,5,0,1,203331
pos,POS-C038915,O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,train,13,0,1,86407
pos,POS-C038917,O=C(c1ccccc1)c1ccc2nc(NC(=O)c3csc(C4CCN(c5ncnc6ccsc56)CC4)n3)[nH]c2c1,train,5,0,1,401616
pos,POS-C038918,O=C(c1ccccc1)c1ccccc1C(=O)N1CCC(Oc2cnc3ccccc3n2)C1,train,7,0,1,383495
pos,POS-C038919,O=C(c1ccccc1)c1ccccc1C(=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1,train,8,0,1,385457
pos,POS-C038921,O=C(c1ccccc1)c1cn(Cc2ccc(Cl)cc2)c2cc3c(cc2c1=O)OCO3,train,5,0,1,361522
pos,POS-C038923,O=C(c1ccccc1Br)N1CC(N2CCCC2)C1,train,5,0,1,67833
pos,POS-C038924,O=C(c1ccccc1Br)N1CCC(COc2ccccn2)C1,train,10,0,1,165951
pos,POS-C038925,O=C(c1ccccc1Br)N1CCCc2ccccc21,train,8,0,1,515727
pos,POS-C038927,O=C(c1ccccc1Br)N1CCN(c2ncccn2)CC1,train,5,0,1,89085
pos,POS-C038928,O=C(c1ccccc1Br)N1CCc2ccccc2C1,train,5,0,1,515735
pos,POS-C038933,O=C(c1ccccc1Cl)N1CCCC(Cc2nc(C3CC3)no2)C1,train,8,0,1,216107
pos,POS-C038934,O=C(c1ccccc1Cl)N1CCN(c2ccccn2)CC1,train,8,0,1,125466
pos,POS-C038935,O=C(c1ccccc1Cl)N1CCN=C1SCc1ccccc1,train,8,0,1,161287
pos,POS-C038936,O=C(c1ccccc1Cl)N1CCSC(c2ccccc2)CC1,train,5,0,1,209160
pos,POS-C038937,O=C(c1ccccc1Cl)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1,train,5,0,1,397397
pos,POS-C038939,O=C(c1ccccc1F)N(Cc1ccco1)C1CCOCC1,train,5,0,1,171255
pos,POS-C038941,O=C(c1ccccc1F)N1CCC(Oc2ncc(F)cn2)CC1,train,8,0,1,461795
pos,POS-C038942,O=C(c1ccccc1F)N1CCCCC1c1nncn1CC1CC1,train,8,0,1,530351
pos,POS-C038944,O=C(c1ccccc1OC(F)(F)F)N1CCCN(C2CCN(CC3CC3)C2=O)CC1,train,8,0,1,321383
pos,POS-C038945,O=C(c1ccccc1OC(F)F)N1CCN(C(=O)[C@H](O)c2ccccc2Cl)CC1,train,5,0,1,279084
pos,POS-C038946,O=C(c1ccccc1OCC1CC1)N1CCN(C2CCOCC2)CC1,train,8,0,1,298797
pos,POS-C038948,O=C(c1ccccc1S(=O)(=O)C(F)F)N1CC2CN(c3cnccn3)CC2C1,train,8,0,1,209310
pos,POS-C038949,O=C(c1ccccc1S(=O)(=O)C(F)F)N1CCC(Oc2cccnn2)C1,train,5,0,1,122976
pos,POS-C038950,O=C(c1ccccc1SC(F)F)N1CCC(Oc2ccncn2)C1,train,5,0,1,122906
pos,POS-C038951,O=C(c1ccccn1)N1CCC(c2nnc3n2CCC3)CC1,train,8,0,1,139821
pos,POS-C038953,O=C(c1ccccn1)c1conc1C(=O)c1ccc(Br)cc1,train,5,0,1,155485
pos,POS-C038954,O=C(c1cccn1Cc1ccccc1)N1CCNCC1,train,5,0,1,137676
pos,POS-C038955,O=C(c1cccnc1)N(Cc1ccccc1)Cc1ccccc1,train,8,0,1,277825
pos,POS-C038957,O=C(c1cccnc1)N1CC(c2nc(-c3ccsc3)no2)C1,train,8,0,1,84316
pos,POS-C038958,O=C(c1cccnc1)N1CC(n2nc(-c3ccc(Cl)cc3)ccc2=O)C1,train,5,0,1,239956
pos,POS-C038959,O=C(c1cccnc1)N1CCC(COc2ccc(C3CC3)nn2)C1,train,8,0,1,218712
pos,POS-C038960,O=C(c1cccnc1)N1CCC(c2nnc(-c3ccco3)o2)CC1,train,8,0,1,165201
pos,POS-C038961,O=C(c1cccnc1Cl)N1CCN(c2ccccc2)CC1,train,8,0,1,125503
pos,POS-C038962,O=C(c1cccnc1N1CCCCC1)N1CCN(CCO)CC1,train,8,0,1,195879
pos,POS-C038963,O=C(c1cccnc1Oc1ccccc1Cl)N1CCCCC1,train,8,0,1,166170
pos,POS-C038965,O=C(c1ccco1)N1CCC(Cc2nc(C3CC3)no2)CC1,train,8,0,1,138638
pos,POS-C038967,O=C(c1ccco1)N1CCC(S(=O)(=O)c2ccccc2)C1,train,8,0,1,91725
pos,POS-C038968,O=C(c1ccco1)N1CCCC(c2nc(-c3ccncc3)no2)C1,train,8,0,1,165245
pos,POS-C038972,O=C(c1ccco1)N1CCN(c2cnnc(N3CCCC3)c2)CC1,train,5,0,1,184715
pos,POS-C038974,O=C(c1ccco1)N1CCN(c2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,train,8,0,1,348378
pos,POS-C038975,O=C(c1ccco1)N1CCN(c2ncnc3scc(-c4ccccc4)c23)CC1,train,5,0,1,485872
pos,POS-C038977,O=C(c1ccco1)N1CCN=C1SCc1cccc(F)c1,train,8,0,1,456189
pos,POS-C038979,O=C(c1ccco1)N1N=C(c2cccs2)CC1c1cccs1,train,8,0,1,117521
pos,POS-C038980,O=C(c1ccco1)c1cn(-c2ccccc2)nc1C(=O)c1nc2ccccc2s1,train,5,0,1,327919
pos,POS-C038981,O=C(c1cccs1)N(CCc1cccs1)Cc1ccoc1,train,8,0,1,125051
pos,POS-C038984,O=C(c1cccs1)N1CCC(C(=O)O)(C(F)(F)F)C1,train,5,0,1,10448
pos,POS-C038992,O=C(c1cccs1)N1CCN(CC(O)c2ccco2)CC1,train,8,0,1,99363
pos,POS-C038993,O=C(c1cccs1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1,train,8,0,1,456410
pos,POS-C038994,O=C(c1cccs1)N1CCN(c2nnc3ccccn23)CC1,train,8,0,1,513162
pos,POS-C038995,O=C(c1cccs1)N1CCN=C1SCc1ccccc1Cl,train,8,0,1,85291
pos,POS-C038997,O=C(c1cccs1)N1c2ccccc2CCc2ccccc21,train,8,0,1,240739
pos,POS-C038998,O=C(c1ccn[nH]1)N1CCN(Cc2cscn2)CC1,train,5,0,1,28036
pos,POS-C039001,O=C(c1ccnc(-c2ccccn2)n1)N1CC[C@H]2CC[C@H](O)[C@H]21,train,8,0,1,171988
pos,POS-C039003,O=C(c1ccnc(N2CCNC(c3ccccc3)C2)c1)N1CCCN(c2ncccn2)CC1,train,5,0,1,379709
pos,POS-C039005,O=C(c1ccnc(OC2CCOC2)c1)N1CCN(c2ccc(F)cc2)CC1,train,8,0,1,539224
pos,POS-C039006,O=C(c1ccnc(OCC(F)(F)F)c1)N1CC(O)C1,train,8,0,1,447759
pos,POS-C039009,O=C(c1ccnc2nc[nH]c12)N1CCc2ccc(F)cc21,train,8,0,1,82657
pos,POS-C039010,O=C(c1ccncc1)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1,train,7,0,1,383488
pos,POS-C039012,O=C(c1ccncc1)N1CC(Oc2nc3ccccc3s2)C1,train,13,0,1,119323
pos,POS-C039013,O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,train,4,0,1,533899
pos,POS-C039016,O=C(c1ccnn1C1CCCC1)N1CCC(c2c[nH]c3ccccc23)CC1,train,5,0,1,545919
pos,POS-C039017,O=C(c1ccnn1C1CCCC1)N1CCN(c2cncc3ccccc23)CC1,train,8,0,1,339905
pos,POS-C039018,O=C(c1ccnn1C1CCCC1)N1CCN(c2ncnc3ccsc23)CC1,train,5,0,1,260777
pos,POS-C039019,O=C(c1ccnn1C1CCCC1)N1CCOCC12CCOC2,train,8,0,1,150655
pos,POS-C039021,O=C(c1ccoc1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1,train,5,0,1,57538
pos,POS-C039022,O=C(c1ccoc1)N1CC(n2cc(COc3ccccc3)nn2)C1,train,5,0,1,165167
pos,POS-C039023,O=C(c1ccoc1)N1CCC(Oc2cccc3cccnc23)CC1,train,8,0,1,246459
pos,POS-C039024,O=C(c1ccoc1)N1CCCC(c2cc(-c3ccc(F)cc3)n[nH]2)C1,train,8,0,1,245681
pos,POS-C039025,O=C(c1ccoc1)N1CCN(C(=O)c2cc(=O)[nH]c(C3CC3)n2)CC1,train,5,0,1,172700
pos,POS-C039027,O=C(c1ccoc1)N1CCN(S(=O)(=O)c2cc(-c3noc(C4CCC4)n3)cs2)CC1,train,5,0,1,254302
pos,POS-C039029,O=C(c1ccoc1)N1CCOc2ccccc2C1CO,train,5,0,1,91614
pos,POS-C039032,O=C(c1ccsc1)N1C2CCC1CC(Oc1cccnc1)C2,train,8,0,1,523703
pos,POS-C039034,O=C(c1ccsc1)N1CC(N2CCc3sccc3C2)C1,train,5,0,1,457466
pos,POS-C039035,O=C(c1ccsc1)N1CC(S(=O)(=O)c2ccc(F)cc2)C1,train,5,0,1,57985
pos,POS-C039036,O=C(c1ccsc1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1,train,10,0,2,117057
pos,POS-C039037,O=C(c1ccsc1)N1CCC(COCc2ccc(Cl)cc2)CC1,train,13,0,2,216329
pos,POS-C039038,O=C(c1ccsc1)N1CCC(N2CCc3ccccc3C2)C1,train,8,0,1,218229
pos,POS-C039039,O=C(c1ccsc1)N1CCC(c2noc(-c3ccccc3)n2)C1,train,5,0,1,162319
pos,POS-C039041,O=C(c1ccsc1)N1CCCn2cc(-c3ccccc3F)nc21,train,8,0,1,522005
pos,POS-C039042,O=C(c1ccsc1)N1CCN(c2nnc3ccc(Cl)cn23)CC1,train,8,0,1,87201
pos,POS-C039043,O=C(c1ccsc1)N1CCc2nc3ccc(Cl)cn3c(=O)c2C1,train,8,0,1,117102
pos,POS-C039044,O=C(c1ccsc1C(F)F)N1CCCC(n2cncn2)C1,train,5,0,1,41464
pos,POS-C039045,O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1,train,8,0,1,545009
pos,POS-C039046,O=C(c1cn(-c2cccc(C(F)(F)F)c2)nn1)N1CCOCC12CCOC2,train,5,0,1,166638
pos,POS-C039048,O=C(c1cn(-c2ccccc2Cl)nn1)N1CCC(C(O)c2ccc(F)cc2)CC1,train,8,0,1,307780
pos,POS-C039049,O=C(c1cn(Cc2ccccc2)nn1)N1CC(O)C1,train,8,0,1,42321
pos,POS-C039050,O=C(c1cn([C@@H]2CC[C@H]2O)nn1)N1CCC(OC2CCCC2)CC1,train,7,0,1,195961
pos,POS-C039051,O=C(c1cn2c(n1)CCCC2)N1CCC(c2ccn[nH]2)CC1,train,8,0,1,146333
pos,POS-C039052,O=C(c1cn[nH]c1)N1CCC(S(=O)(=O)N2CCCCC2)CC1,train,8,0,1,78323
pos,POS-C039053,O=C(c1cn[nH]c1-c1cc2ccccc2o1)N1CCOC2(CCCOC2)C1,train,8,0,1,482808
pos,POS-C039054,O=C(c1cn[nH]n1)N1CCN(c2ccc(F)cc2)CC1,train,5,0,1,507407
pos,POS-C039055,O=C(c1cnc(-c2ccccn2)nc1)N(CC1CCOC1)C1CC1,train,8,0,1,218552
pos,POS-C039056,O=C(c1cnc(C(=O)c2c[nH]c3cc(O)ccc23)[nH]1)c1c[nH]c2ccccc12,train,5,0,1,302667
pos,POS-C039057,O=C(c1cnc(C2CC2)[nH]c1=O)N1C2CCC1CC(CC(F)F)C2,train,8,0,1,182399
pos,POS-C039058,O=C(c1cnc(NCc2cnccn2)nc1)N1CCC2(CCOCC2)C1,train,5,0,1,226407
pos,POS-C039059,O=C(c1cnc(OCC2CC2)cn1)N1CCCC1Cc1ccccc1,train,8,0,1,289456
pos,POS-C039060,O=C(c1cnc(OCc2ccccc2)cn1)N1CCN(CC2CC2)CC1,train,8,0,1,293103
pos,POS-C039061,O=C(c1cnc(OCc2ccccc2)cn1)N1CCOc2cccc(F)c2C1,train,8,0,1,305241
pos,POS-C039063,O=C(c1cnc2c(F)ccc(F)c2c1)N1CCCC(O)C1,train,8,0,1,87246
pos,POS-C039064,O=C(c1cnc2ccc(F)cc2c1Nc1cccc(F)c1)N1CCCCC1,train,8,0,1,306529
pos,POS-C039065,O=C(c1cnc2ccccc2c1)N1CCCC(O)(C(F)(F)F)CC1,train,8,0,1,166510
pos,POS-C039068,O=C(c1cnc2ccccc2n1)N1CCC(COc2ccc(C3CC3)nn2)CC1,train,6,0,1,336617
pos,POS-C039069,O=C(c1cnc2ccccc2n1)N1CCC(c2ccc3cccnc3n2)CC1,train,7,0,1,330728
pos,POS-C039070,O=C(c1cnc2ccccn12)N1CCC(Cc2ccccc2)C1,train,6,0,1,479042
pos,POS-C039071,O=C(c1cnc2ccccn12)N1CCC(n2ccc(C(F)(F)F)n2)CC1,train,7,0,1,163978
pos,POS-C039075,O=C(c1cnc2sccn2c1=O)N1Cc2ccccc2C(c2ccccc2)C1,train,8,0,1,328774
pos,POS-C039076,O=C(c1cncc(-c2ccc3c(c2)CCO3)c1)N1CCC[C@@H]1CO,train,8,0,1,252549
pos,POS-C039077,O=C(c1cncc(-n2ccnn2)c1)N1CCCc2ccc(F)cc21,train,8,0,1,159508
pos,POS-C039078,O=C(c1cncc(Br)c1)N1CC2CN(c3cc(C4CC4)ncn3)CC2C1,train,5,0,1,251229
pos,POS-C039080,O=C(c1cncc(Br)c1)N1CCC(N2CCCC2)CC1,train,5,0,1,105047
pos,POS-C039082,O=C(c1cncc(C(=O)N2CCCCCC2)c1)N1CCCCCC1,train,8,0,1,270072
pos,POS-C039083,O=C(c1cncc(F)c1)N1CC2CN(c3ncccn3)CC2C1,train,8,0,1,126738
pos,POS-C039086,O=C(c1cncc(O)c1)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,train,5,0,1,277641
pos,POS-C039087,O=C(c1cncc2ccccc12)N1CCC(N2CCNC2=O)CC1,train,5,0,1,218509
pos,POS-C039088,O=C(c1cncc2ccccc12)N1CCN(c2ccccc2)CC1,train,8,0,1,538044
pos,POS-C039089,O=C(c1cncc2ccccc12)N1CCc2c(nc[nH]c2=O)C1,train,5,0,1,159896
pos,POS-C039090,O=C(c1cnccn1)N1C2CCC1CC(n1cc(Cl)cn1)C2,train,5,0,1,92314
pos,POS-C039092,O=C(c1cnccn1)N1CCC(CCOc2ccccc2)CC1,train,8,0,1,530641
pos,POS-C039093,O=C(c1cnccn1)N1CCC(S(=O)(=O)Cc2ccco2)C1,train,5,0,1,64359
pos,POS-C039095,O=C(c1cnccn1)N1CCCCC1c1nncn1CC1CC1,train,9,0,1,463430
pos,POS-C039096,O=C(c1cnccn1)N1CCn2c(nnc2-c2ccccc2)C1,train,5,0,1,461637
pos,POS-C039097,O=C(c1cncs1)N1CCC(Cc2cn(CCc3ccccc3)nn2)(C(=O)O)CC1,train,8,0,1,316120
pos,POS-C039098,O=C(c1cnn(-c2cccc(F)c2)c1C1CCNCC1)N1CCN(c2ccccn2)CC1,train,5,0,1,367977
pos,POS-C039099,O=C(c1cnn(-c2ccccc2)n1)N1CC(Cn2ccnc2)C1,train,5,0,1,128937
pos,POS-C039105,O=C(c1cnn2c1OCCC2)N1CCOC2(CCOCC2)CC1,train,8,0,1,150977
pos,POS-C039106,O=C(c1cnn2cc(Br)ccc12)N1CCN(C(=O)c2ccc(Br)cc2)[C@@H](c2ccc(Cl)cc2)C1,train,5,0,1,373367
pos,POS-C039107,O=C(c1cnn2cccnc12)N1CCC(Cc2cccc(F)c2)CC1,train,5,0,1,248823
pos,POS-C039108,O=C(c1cnn2cccnc12)N1CCC(Oc2ccc(F)cc2F)CC1,train,5,0,1,203527
pos,POS-C039109,O=C(c1cnn2ccncc12)N1CCOCC12CC2,train,8,0,1,42342
pos,POS-C039110,O=C(c1cnn2ncccc12)N1CCC2(CCC2)CC1,train,8,0,1,99909
pos,POS-C039111,O=C(c1cnsn1)N1CCCC1CCc1ccccc1,train,5,0,1,97116
pos,POS-C039112,O=C(c1coc(-c2ccccc2)n1)N1CC(n2cccn2)Cc2ccccc21,train,16,0,1,329458
pos,POS-C039114,O=C(c1coc(C2CCOCC2)n1)N1CCCSc2ccc(Cl)cc21,train,8,0,1,473453
pos,POS-C039116,O=C(c1coc(C2CCOCC2)n1)N1Cc2ccccc2C(c2ccccc2)C1,train,8,0,1,365305
pos,POS-C039118,O=C(c1csc(-c2ccc(F)cc2)n1)N1CCN(C2CC2)C(=O)C1,train,5,0,1,522612
pos,POS-C039120,O=C(c1csc(-c2ccccc2)n1)N1CC(Cn2nc(C3CC3)ccc2=O)C1,train,5,0,1,309014
pos,POS-C039122,O=C(c1csc(-c2cnccn2)n1)N1CCCc2ccccc21,train,8,0,1,160133
pos,POS-C039123,O=C(c1csc(-n2cccc2)n1)N1CCN(c2ccccc2O)CC1,train,5,0,1,211570
pos,POS-C039124,O=C(c1csc(Nc2ccccc2)n1)N1CCN(c2ccccc2F)CC1,train,8,0,1,279894
pos,POS-C039125,O=C(c1cscn1)N1CC2CN(c3cnccn3)CC2C1,train,8,0,1,64659
pos,POS-C039126,O=C(c1cscn1)N1CCN(c2ncccn2)CC1,train,8,0,1,449544
pos,POS-C039129,O=C(c1n[nH]c2c1CCC2)N1CCOCC1C1CC1,train,5,0,1,73387
pos,POS-C039130,O=C(c1n[nH]c2c1CCCC2)N1CC[C@@H](Nc2nc3c(F)cccc3o2)C1,train,8,0,1,533971
pos,POS-C039131,O=C(c1n[nH]c2c1CCCC2)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,train,8,0,1,491664
pos,POS-C039132,O=C(c1n[nH]c2ccc([N+](=O)[O-])cc12)N1CCC(C(F)(F)F)C(CO)C1,train,5,0,1,89997
pos,POS-C039135,O=C(c1nc(C(F)(F)F)n2c1CCCC2)N1CCN(c2nccs2)CC1,train,8,0,1,462504
pos,POS-C039136,O=C(c1nc(C2CCCC2)nc2c1OCCO2)N1CCCC1,train,12,0,2,145452
pos,POS-C039137,O=C(c1nc(Cc2ccc(Cl)cc2)n2ccccc12)C(F)(F)F,train,13,0,2,115799
pos,POS-C039138,O=C(c1nc2cc(Cl)ccc2s1)N1CCC(CO)CC1,train,5,0,1,62955
pos,POS-C039139,O=C(c1nc2ccccc2s1)N(CCc1cccs1)C1CC1,train,8,0,1,164965
pos,POS-C039140,O=C(c1nc2ccccc2s1)N1CCC(c2ccsc2)CC1,train,8,0,1,164973
pos,POS-C039141,O=C(c1nc2ccccc2s1)N1CCN(CC(O)c2cccs2)CC1,train,8,0,1,213528
pos,POS-C039142,O=C(c1nc2ccccc2s1)N1CCN(CCn2cccn2)CC1,train,5,0,1,177591
pos,POS-C039143,O=C(c1nc2ccccn2c1-c1ccc(Cl)cc1)N1CCOCC1,train,8,0,1,203234
pos,POS-C039144,O=C(c1nc2cnccc2s1)N1CCN(c2cnccn2)CC1,train,8,0,1,88681
pos,POS-C039146,O=C(c1nc2ncc(Br)cn2n1)N1CCOCC12CCOC2,train,5,0,1,507308
pos,POS-C039147,O=C(c1nc2ncccn2n1)N(Cc1ccccc1)Cc1ccccc1,train,8,0,1,481677
pos,POS-C039149,O=C(c1nccc(N2CCOCC2)n1)N1CCC(c2cccc(C(F)(F)F)n2)CC1,train,5,0,1,483056
pos,POS-C039150,O=C(c1nccc2ccccc12)N1CCC(C2CCOCC2)CC1,train,8,0,1,292206
pos,POS-C039151,O=C(c1nccc2ccccc12)N1CCCC1c1nc(-c2ccc(F)cc2F)no1,train,5,0,1,328239
pos,POS-C039152,O=C(c1nccc2ccccc12)N1CCCN(C2CCN(Cc3ccc(F)cc3)C2=O)CC1,train,8,0,1,385745
pos,POS-C039154,O=C(c1ncccc1C(F)(F)F)N1CCC(Cc2ncc[nH]2)CC1,train,8,0,1,130336
pos,POS-C039155,O=C(c1ncn(-c2ccc(OC(F)F)cc2)n1)N1CCCCC1,train,6,0,1,92511
pos,POS-C039157,O=C(c1ncsc1Nc1ccccc1)N1C[C@H](CO)[C@@H](CO)C1,train,8,0,1,138772
pos,POS-C039158,O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1,train,11,0,1,385758
pos,POS-C039159,O=C(c1nn(-c2ccc(F)cc2)ccc1=O)N1CCCc2cc(Cl)ccc21,train,5,0,1,274379
pos,POS-C039161,O=C(c1nnc(-c2ccc(F)cn2)o1)N1CCCC1,train,8,0,1,22549
pos,POS-C039163,O=C(c1nnc(-c2cscn2)o1)N1CCCC1,train,8,0,1,709
pos,POS-C039164,O=C(c1nnc(C2CCOCC2)o1)N1CCCC1,train,8,0,1,30309
pos,POS-C039166,O=C(c1nnn(-c2ccc(C(F)(F)F)cc2)n1)N(Cc1ccccc1)c1ccccn1,train,8,0,1,302856
pos,POS-C039167,O=C(c1nnn(-c2ccc(F)cc2)n1)N1CCc2ccccc2C1,train,5,0,1,159516
pos,POS-C039169,O=C(c1nnn(-c2ccccc2)c1-c1ccco1)N1CCOCC1,train,8,0,1,165180
pos,POS-C039170,O=C(c1nnn(-c2ccccc2F)c1-c1ccccn1)N1CCc2ccccc21,train,8,0,1,328285
pos,POS-C039172,O=C(c1nnn(Cc2ccccc2)c1-c1ccncc1)N1CCCCC1,train,8,0,1,285318
pos,POS-C039173,O=C(c1nnn(Cc2ccccc2)c1-n1cccc1)N1CCOCC1,train,8,0,1,215118
pos,POS-C039174,O=C(c1noc2c1CCCC2)N1CCCN(C2CCOC2)CC1,train,7,0,1,194588
pos,POS-C039176,O=C(c1onc2c1CCCC2)N1CC2CN(c3nccs3)CC2C1,train,8,0,1,524912
pos,POS-C039179,O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CNC/C1=C\c1ccc(Cl)c(Cl)c1,train,5,0,1,238831
pos,POS-C039180,O=C1/C(=C/c2ccc(O)c(Br)c2)CCC/C1=C\c1ccc(O)c(Br)c1,train,5,0,1,275036
pos,POS-C039181,O=C1/C(=C/c2ccc(O)c(Br)c2)CN(Cc2ccccc2)C/C1=C\c1ccc(O)c(Br)c1,train,5,0,1,495515
pos,POS-C039182,O=C1/C(=C/c2ccc(O)c(O)c2)COc2cc(O)ccc21,train,5,0,1,118081
pos,POS-C039183,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,train,16,0,1,81836
pos,POS-C039184,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2cc(O)ccc21,train,8,0,1,81733
pos,POS-C039185,O=C1/C(=C/c2ccc(O)c(O)c2)Oc2ccccc21,train,5,0,1,81421
pos,POS-C039187,O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CNC/C1=C\c1ccc([N+](=O)[O-])cc1,train,5,0,1,240370
pos,POS-C039189,O=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2ccccc21,train,8,0,1,336864
pos,POS-C039190,O=C1/C(=C/c2cccs2)CC/C1=C\c1cccs1,train,10,0,1,456058
pos,POS-C039193,O=C1/C(=C\c2ccco2)CCC/C1=C\c1ccco1,train,8,0,1,121839
pos,POS-C039194,O=C1C(=C2SCCS2)CC/C1=C/c1ccccc1,train,8,0,1,88976
pos,POS-C039195,O=C1C(=O)N(CC2CCCO2)C(c2ccc(O)cc2)C1=C(O)c1ccc(Cl)cc1,train,5,0,1,544792
pos,POS-C039196,O=C1C(=O)N(CCCN2CCOCC2)C(c2cccnc2)/C1=C(\O)c1ccc(Cl)cc1,train,5,0,1,353187
pos,POS-C039197,O=C1C(=O)N(c2nccs2)C(c2ccccc2F)C1=C(O)c1ccccc1,train,5,0,1,273752
pos,POS-C039200,O=C1C(N2CC(Cn3cc(Br)cn3)C2)CCN1C1CC1,train,5,0,1,72913
pos,POS-C039201,O=C1C(N2CCC(Oc3ccncc3Br)C2)CCN1C1CC1,train,5,0,1,141093
pos,POS-C039203,O=C1C(N2CCCC(Cn3ccnn3)C2)CCN1C1CC1,train,8,0,1,112847
pos,POS-C039204,O=C1C(N2CCCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)CCN1CC1CC1,train,8,0,1,296201
pos,POS-C039205,O=C1C(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)CCN1CC(F)(F)F,train,6,0,1,296209
pos,POS-C039206,O=C1C(N2CCOCC2)=CCCN1c1ccc(I)cc1,train,24,0,1,513716
pos,POS-C039208,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,train,5,0,1,394946
pos,POS-C039209,O=C1C(c2[nH]c3ccc(S(=O)(=O)O)cc3c2O)=Nc2ccc(S(=O)(=O)O)cc21,train,5,0,1,116042
pos,POS-C039210,O=C1C(c2cccnc2)N(CC2CCCCC2)C(=O)CN1c1ccccc1,train,6,0,1,339361
pos,POS-C039211,O=C1C(c2cccs2)N(Cc2ccc3c(c2)OCO3)C(=O)CN1c1ccccc1,train,5,0,1,329397
pos,POS-C039212,O=C1C(n2cc(CCCO)nn2)CCN1C1CCCCC1,train,8,0,1,113779
pos,POS-C039213,O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)cc1,train,8,0,1,364388
pos,POS-C039214,O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(F)cc1F,train,8,0,1,350588
pos,POS-C039215,O=C1C2C(C(=O)N1/N=C/c1ccc(I)o1)C1C=CC2C12CC2,train,5,0,1,119284
pos,POS-C039216,O=C1C2C(C(=O)N1c1ccc3ccccc3c1)C1C=CC2C12CC2,train,5,0,1,304516
pos,POS-C039217,O=C1C2C3C=CC(C4CC34)C2C(=O)N1c1ccc(Cc2ccncc2)cc1,train,5,0,1,349110
pos,POS-C039218,O=C1C2C3CCC(C3)C2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1,train,6,0,1,400214
pos,POS-C039219,O=C1C2C3CCC(O3)C2C(=O)N1c1cnn(Cc2ccc(Cl)c(Cl)c2)c1,train,10,0,2,201205
pos,POS-C039220,O=C1C2C3c4ccccc4C(c4ccccc43)C2C(=O)N1C(CO)(CO)CO,train,4,0,1,333214
pos,POS-C039222,O=C1C2CCCN2C(=O)N1CCN1CCN(c2ccccc2)CC1,train,8,0,1,476643
pos,POS-C039223,O=C1C2CCCN2C(=O)N1CN1CCN(c2ncccn2)CC1,train,5,0,1,107301
pos,POS-C039225,O=C1C=C(NCc2ccccc2)CC(c2ccc(Cl)cc2)C1,train,5,0,1,245032
pos,POS-C039227,O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@@H]1CCCCN31,train,13,0,1,44008
pos,POS-C039228,O=C1C=C2C=C[C@@H]3C[C@@]2(O1)[C@H]1CCCCN31,train,16,0,1,44013
pos,POS-C039229,O=C1C=C2C=C[C@H]3C[C@]2(O1)[C@H]1CCCCN31,train,8,0,1,44045
pos,POS-C039232,O=C1C=CC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34,train,5,0,1,110036
pos,POS-C039233,O=C1C=CC[C@@H]2[C@H]3CCC[N@+]4([O-])CCC[C@@H](CN12)[C@@H]34,train,14,0,1,110150
pos,POS-C039235,O=C1CC(C(=O)N2CC(CO)C2)CN1CC(F)(F)F,train,8,0,1,16207
pos,POS-C039238,O=C1CC(C(=O)N2CCN(C(=O)C3CC3)CC2)c2cccnc2N1,train,5,0,1,469302
pos,POS-C039241,O=C1CC(C(=O)NC2c3ccccc3CC2O)CCN1,train,5,0,1,458825
pos,POS-C039245,O=C1CC(C(=O)O)(c2ccccc2)CN1,train,5,0,1,12049
pos,POS-C039246,O=C1CC(C(=O)O)C2CCCCC2N1,train,8,0,1,447195
pos,POS-C039248,O=C1CC(C2CCCCN2C(=O)NC2CCc3c2ccc(Cl)c3Cl)CN1,train,5,0,1,261162
pos,POS-C039249,O=C1CC(CC(=O)N(Cc2ccccn2)C2CC2)c2ccccc2N1,train,8,0,1,284804
pos,POS-C039250,O=C1CC(CNC(=O)c2cccc(Nc3nccc(C(F)(F)F)n3)c2)CN1,train,7,0,1,164005
pos,POS-C039251,O=C1CC(CNS(=O)(=O)CCC2CCCCC2)CN1,train,5,0,1,53585
pos,POS-C039253,O=C1CC(CNS(=O)(=O)c2ccccc2)CN1c1ccccc1,train,5,0,1,468080
pos,POS-C039254,O=C1CC(CNc2ncnc3c2ncn3C2CC2)CN1Cc1ccccc1,train,8,0,1,288059
pos,POS-C039256,O=C1CC(Cn2cc(C(=O)N3CCOCC3)nn2)CN1Cc1ccccc1,train,5,0,1,263035
pos,POS-C039258,O=C1CC(N2CCC(Cc3ccccc3)CC2)C(=O)N1c1ccccc1,train,8,0,1,337493
pos,POS-C039259,O=C1CC(N2CCCCCC2)C(=O)N1c1ccc(Cl)cc1,train,5,0,1,136713
pos,POS-C039260,O=C1CC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)C(=O)N1c1ccccc1Cl,train,8,0,1,391600
pos,POS-C039261,O=C1CC(N2CCN(c3ccc(O)cc3)CC2)C(=O)N1c1ccccc1,train,5,0,1,482764
pos,POS-C039263,O=C1CC(NC(=O)C2(c3ccc(F)cc3F)CCCC2)CN1CCN1CCOCC1,train,6,0,1,344080
pos,POS-C039264,O=C1CC(NCCc2ccccc2Cl)C(=O)N1c1ccccc1,train,5,0,1,528489
pos,POS-C039267,O=C1CC(c2ccc(NS(=O)(=O)N3CCC3)cc2)CC(=O)N1,train,5,0,1,69394
pos,POS-C039270,O=C1CC(c2cccc(Cl)c2)Cc2nc(N3CCN(c4ccccc4)CC3)ncc21,train,5,0,1,364309
pos,POS-C039271,O=C1CC(c2ccccc2)CC2=C1C(c1cc(F)cc(F)c1)n1ncnc1N2,train,8,0,1,303385
pos,POS-C039273,O=C1CC(c2ccccc2)N(C(=O)NC2CCC(O)CC2)CCN1,train,5,0,1,233232
pos,POS-C039274,O=C1CC(c2ccccc2)N(Cc2ncnn2-c2ccccc2)CCN1,train,8,0,1,285245
pos,POS-C039276,O=C1CC(c2ccccc2Br)Sc2ccccc2N1,train,4,0,1,83082
pos,POS-C039277,O=C1CC(c2ccccc2Cl)c2cc3c(cc2N1)OCCO3,train,5,0,1,159028
pos,POS-C039278,O=C1CC(c2nc(-c3cc(OC(F)F)ccc3F)no2)CCN1,train,5,0,1,57646
pos,POS-C039279,O=C1CC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CN1c1ccc2c(c1)OCCO2,train,4,0,1,303446
pos,POS-C039281,O=C1CC(c2nc(-c3ccccc3Cl)no2)CN1Cc1ccc(F)cc1F,train,5,0,1,239137
pos,POS-C039282,O=C1CC(c2nc(C3CC3)no2)CN1c1ccc2c(c1)OCCO2,train,5,0,1,168226
pos,POS-C039285,O=C1CC(c2noc(Cc3cccs3)n2)CN1c1ccccc1,train,8,0,1,162311
pos,POS-C039286,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,train,16,0,1,326514
pos,POS-C039287,O=C1CC2(CCCN(c3nccc(Oc4ccccc4)n3)C2)CN1,train,8,0,1,218514
pos,POS-C039288,O=C1CC2(CCN(C(=O)C3COc4ccc(Br)cc43)CC2)CN1,train,5,0,1,173755
pos,POS-C039289,O=C1CC2(CCN(C(=O)CCc3cnn(-c4ccccc4)c3)C2)CN1,train,8,0,1,259889
pos,POS-C039290,O=C1CC2(CCN(C(=O)CCc3nnc(C4CCCC4)o3)C2)CN1,train,8,0,1,193317
pos,POS-C039291,O=C1CC2(CCN(C(=O)Cc3coc4cc(F)ccc34)C2)CN1,train,5,0,1,166849
pos,POS-C039292,O=C1CC2(CCN(C(=O)c3ccc4c(c3)COC4)CC2)CN1,train,5,0,1,179787
pos,POS-C039293,O=C1CC2(CCN(C(=O)c3cccs3)CC2)Oc2ccccc21,train,5,0,1,208196
pos,POS-C039294,O=C1CC2(CCN(C(=O)c3cncc(C(F)(F)F)c3)C2)CN1,train,5,0,1,60839
pos,POS-C039297,O=C1CC2(CCN(c3ncnc4c3CCCCC4)C2)CN1,train,6,0,1,148792
pos,POS-C039298,O=C1CC2(CN(c3ncnc4c3cnn4-c3ccccc3)C2)NCCN1,train,8,0,1,529852
pos,POS-C039299,O=C1CC2CCC(C(=O)O)CC2N1,train,8,0,1,442171
pos,POS-C039302,O=C1CC2c3ccccc3C1C1C(=O)N(c3cccnc3)C(=O)C21,train,13,0,2,239462
pos,POS-C039303,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1,train,7,0,1,397359
pos,POS-C039304,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCN1,train,8,0,1,390480
pos,POS-C039305,O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1,train,8,0,1,382993
pos,POS-C039306,O=C1CCC(=O)N1C1CC2CCC(C1)N2C(=O)NCc1cccs1,train,5,0,1,183692
pos,POS-C039307,O=C1CCC(=O)N1Cc1csc(Nc2c(F)cccc2F)n1,train,8,0,1,56376
pos,POS-C039308,O=C1CCC(=O)N1Cc1csc(Nc2ccccn2)n1,train,8,0,1,38845
pos,POS-C039309,O=C1CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN1,train,8,0,1,397338
pos,POS-C039311,O=C1CCC(C(=O)N2CCC(c3ccc4cccnc4n3)CC2)N1,train,8,0,1,218704
pos,POS-C039312,O=C1CCC(C(=O)NCC2(c3ccc(Cl)cc3)CCCCC2)N1,train,5,0,1,226764
pos,POS-C039313,O=C1CCC(C(=O)O)(c2ccccc2)CN1,train,8,0,1,25887
pos,POS-C039314,O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1,train,8,0,1,498740
pos,POS-C039315,O=C1CCC(N2Cc3c(Br)cccc3C2=O)C(=O)N1,train,5,0,1,36358
pos,POS-C039316,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,4,0,1,423519
pos,POS-C039317,O=C1CCC(N2Cc3cc(Br)cnc3C2=O)C(=O)N1,train,5,0,1,21427
pos,POS-C039318,O=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1,train,5,0,1,328873
pos,POS-C039320,O=C1CCC(N2Cc3ccc(C(=O)O)cc3C2=O)C(=O)N1,train,5,0,1,58141
pos,POS-C039321,O=C1CCC(N2Cc3ccc(O)cc3C2=O)C(=O)N1,train,5,0,1,38707
pos,POS-C039322,O=C1CCC(NC(=O)C2CCc3cccnc32)C(=O)N1,train,5,0,1,454173
pos,POS-C039323,O=C1CCC(NC(=O)CCCOc2ccccc2)C(=O)N1,train,5,0,1,99536
pos,POS-C039324,O=C1CCC(NC(=O)CCc2cccnc2)C(=O)N1,train,8,0,1,43557
pos,POS-C039325,O=C1CCC(NC(=O)CCc2ncc(-c3ccc(F)cc3)o2)C(=O)N1,train,5,0,1,466441
pos,POS-C039329,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1,train,8,0,1,492417
pos,POS-C039330,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,train,5,0,1,355727
pos,POS-C039332,O=C1CCC2CCC(=O)N12,train,5,0,1,434463
pos,POS-C039333,O=C1CCC2CN(C(=O)c3coc(C(F)(F)F)n3)CCC2N1,train,5,0,1,451426
pos,POS-C039335,O=C1CCCC(CC(=O)N2CCc3cccc(C(F)(F)F)c3C2)N1,train,8,0,1,174407
pos,POS-C039336,O=C1CCCC(Cc2nc(-c3ccc(Cl)cc3F)no2)N1,train,5,0,1,58769
pos,POS-C039338,O=C1CCCC(Cc2nc(Cc3cccc(Cl)c3)no2)N1,train,5,0,1,92050
pos,POS-C039339,O=C1CCCC2=C1C(CCc1ccccc1)C1=C(CCCC1=O)O2,train,8,0,1,314655
pos,POS-C039341,O=C1CCCC2=C1C(c1ccc(Cl)cc1Cl)n1ncnc1N2,train,5,0,1,455983
pos,POS-C039342,O=C1CCCC2=C1C(c1ccccc1C(F)(F)F)C1=C(CCCC1=O)O2,train,5,0,1,276453
pos,POS-C039343,O=C1CCCC2=C1C(c1ccccc1Cl)N1NC(c3ccncc3)=NC1=N2,train,8,0,1,275164
pos,POS-C039344,O=C1CCCCC(C(=O)O)N1,train,5,0,1,431588
pos,POS-C039346,O=C1CCCCCCN1CC(=O)N1CCCCCC1c1ccncc1,train,8,0,1,300080
pos,POS-C039347,O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1,train,16,0,2,483965
pos,POS-C039349,O=C1CCCCN1C1CCN(S(=O)(=O)c2cnc3onc(-c4ccccc4)c3c2)CC1,train,5,0,1,338272
pos,POS-C039354,O=C1CCCN1C1CCN(c2ncnc3nc[nH]c23)C1,train,8,0,1,451985
pos,POS-C039356,O=C1CCCN1CC1CCCCN1C(=O)c1ccc2scnc2c1,train,7,0,1,220813
pos,POS-C039358,O=C1CCCN1CCN1CCCC1c1cccnc1,train,8,0,1,108130
pos,POS-C039359,O=C1CCCN1CCN1CCN(C(=O)c2ccc(Cl)cc2F)CC1,train,8,0,1,182066
pos,POS-C039360,O=C1CCCN1CCN1c2cccc3cccc(c23)S1(=O)=O,train,8,0,1,127180
pos,POS-C039361,O=C1CCCN1Cc1ccc(C(=O)N2CCCC(N3CCCS3(=O)=O)C2)cc1,train,8,0,1,484576
pos,POS-C039362,O=C1CCCN1Cc1cn(C2CN(C(=O)C3(c4cccs4)CCCC3)C2)nn1,train,5,0,1,295499
pos,POS-C039365,O=C1CCCN1c1ccc(S(=O)(=O)NCc2csc3c2CCCC3)cc1,train,5,0,1,259204
pos,POS-C039366,O=C1CCCN1c1ccc(S(=O)(=O)Nc2cnc3c(c2)CCO3)cc1,train,5,0,1,168256
pos,POS-C039367,O=C1CCCN1c1cccc(NS(=O)(=O)c2cccc(Cl)c2)c1,train,5,0,1,122555
pos,POS-C039368,O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34,train,14,0,1,113457
pos,POS-C039370,O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@H](CN12)[C@@H]34,train,14,0,1,113441
pos,POS-C039373,O=C1CCC[C@H](C(=O)N2CCN(c3c(Cl)cccc3Cl)CC2)N1,train,5,0,1,136557
pos,POS-C039375,O=C1CCC[C@H](C(=O)NCCOc2cccc(Cl)c2Cl)N1,train,5,0,1,65162
pos,POS-C039376,O=C1CCC[C@H](C(=O)NCc2ccc(F)cc2C(F)(F)F)N1,train,8,0,1,61227
pos,POS-C039378,O=C1CCC[C@H](C(=O)Nc2cc(F)c(F)cc2N2CCCCC2)N1,train,8,0,1,182407
pos,POS-C039379,O=C1CCC[C@H](C(=O)Nc2ccc(-c3ncc4n3CCCC4)cc2)N1,train,6,0,1,259961
pos,POS-C039381,O=C1CCC[C@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)N1,train,5,0,1,38235
pos,POS-C039382,O=C1CCC[C@H](C(=O)Nc2ccc(OC(F)F)c(F)c2)N1,train,5,0,1,39840
pos,POS-C039383,O=C1CCC[C@H](C(=O)Nc2cnn(CC(F)(F)F)c2)N1,train,5,0,1,504427
pos,POS-C039384,O=C1CCC[C@H]2[C@@H]3CCCN4CCC[C@@H](CN12)[C@H]34,train,7,0,1,113482
pos,POS-C039385,O=C1CCCc2c1c1ccccc1c(=O)n2Cc1ccccc1,train,13,0,1,276914
pos,POS-C039386,O=C1CCCc2cc(C(=O)N(CCCO)Cc3cccc(Cl)c3)ccc2N1,train,8,0,1,315038
pos,POS-C039387,O=C1CCCc2cc(C(=O)N3CC(c4ccccc4)C4CCCC43)ccc2N1,train,5,0,1,367107
pos,POS-C039388,O=C1CCCc2cc(C(=O)N3CCOC(c4ccc(F)cc4)C3)ccc2N1,train,5,0,1,310628
pos,POS-C039389,O=C1CCCc2cc(C(=O)O)ccc2N1,train,8,0,1,12054
pos,POS-C039391,O=C1CCCc2cc(NS(=O)(=O)c3cnn(-c4ccccc4)c3)ccc2N1,train,5,0,1,478588
pos,POS-C039392,O=C1CCN(C(=O)COc2ccc(Cl)cc2)c2ccccc2N1,train,5,0,1,161228
pos,POS-C039393,O=C1CCN(C(=O)c2ccc(Br)cc2)c2cnccc2N1,train,5,0,1,83005
pos,POS-C039394,O=C1CCN(C(=O)c2ccc(C(=O)Nc3ccccc3)cc2)CCN1,train,5,0,1,533469
pos,POS-C039397,O=C1CCOCCN1CCN1CCC2CN(c3ccccn3)CC21,train,8,0,1,235215
pos,POS-C039399,O=C1CCSc2ccc(C(=O)O)cc2N1,train,5,0,1,9973
pos,POS-C039400,O=C1CC[C@@H](C(=O)N2CSC[C@H]2C(=O)O)N1,train,10,0,1,441340
pos,POS-C039402,O=C1CC[C@@H](C(=O)O)N1,train,5,0,1,427788
pos,POS-C039403,O=C1CC[C@@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,train,8,0,1,355748
pos,POS-C039404,O=C1CC[C@H](N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1,train,5,0,1,378254
pos,POS-C039405,O=C1CC[C@H](NC(=O)c2cc(Cl)c[nH]2)[C@@H](c2ccccc2)N1,train,5,0,1,125536
pos,POS-C039407,O=C1CC[C@](c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,train,8,0,1,355732
pos,POS-C039410,O=C1CCc2cc(C(=O)NCC3(N4CCOCC4)CCCCC3)c(F)cc2N1,train,8,0,1,543696
pos,POS-C039412,O=C1CCc2cc(C(=O)Nc3cnn(CC4CCCO4)c3)ccc2N1,train,8,0,1,218996
pos,POS-C039414,O=C1CCc2cc(NC(=O)c3ccc4c(c3)OCC(=O)N4)ccc2N1,train,5,0,1,202137
pos,POS-C039415,O=C1CCc2cc(NC(=O)c3cncc(Br)c3)ccc2N1,train,5,0,1,83018
pos,POS-C039416,O=C1CCc2cc(NS(=O)(=O)Cc3ccccc3F)ccc2N1Cc1ccccc1,train,5,0,1,349816
pos,POS-C039418,O=C1CCc2cc(S(=O)(=O)N3CCCC3c3cccnc3)c(F)cc2N1,train,5,0,1,209632
pos,POS-C039419,O=C1CCc2cc(S(=O)(=O)Nc3cccnn3)ccc2N1,train,5,0,1,38866
pos,POS-C039420,O=C1CCc2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2N1,train,5,0,1,332953
pos,POS-C039421,O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,train,5,0,1,492703
pos,POS-C039422,O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1,train,5,0,1,55736
pos,POS-C039424,O=C1CN(C(=O)C2CCN(CC(F)(F)F)CC2)c2ccccc2N1,train,8,0,1,134025
pos,POS-C039425,O=C1CN(C(=O)C2CCN(c3ccc4nncn4n3)CC2)CCN1,train,8,0,1,104479
pos,POS-C039426,O=C1CN(C(=O)C2Cc3ccccc3C2)CCCN1,train,5,0,1,99050
pos,POS-C039427,O=C1CN(C(=O)CCCSc2ccccc2)c2ccccc2N1,train,5,0,1,210086
pos,POS-C039428,O=C1CN(C(=O)CNc2ccccc2)c2ccccc2N1,train,5,0,1,123966
pos,POS-C039429,O=C1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1c1nccs1,train,5,0,1,278286
pos,POS-C039431,O=C1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)c2ccccc2N1,train,5,0,1,513358
pos,POS-C039433,O=C1CN(C(=O)c2cccc(F)c2Cl)CCCN1,train,5,0,1,23491
pos,POS-C039434,O=C1CN(C(=O)c2cccc(NC(=O)CC(c3ccc(Cl)cc3)n3cccc3)c2)CCN1,train,5,0,1,364344
pos,POS-C039435,O=C1CN(C(=O)c2cn[nH]c2-c2ccncc2)CCCN1,train,8,0,1,454259
pos,POS-C039437,O=C1CN(C2CCN(c3ncncc3F)CC2)C(=O)N1C1CC1,train,8,0,1,458782
pos,POS-C039438,O=C1CN(C2CN(C(=O)CCc3ccc(C(F)(F)F)cc3)C2)CCN1,train,8,0,1,524381
pos,POS-C039439,O=C1CN(C2CN(C(=O)CSCc3ccccc3)C2)CCN1,train,5,0,1,520097
pos,POS-C039440,O=C1CN(C2CN(c3nc4c(Cl)cccc4s3)C2)CCN1,train,5,0,1,63252
pos,POS-C039442,O=C1CN(C2CN(c3nccc(C(F)(F)F)n3)C2)CCN1,train,8,0,1,26481
pos,POS-C039443,O=C1CN(C2CN(c3ncnc4ccc(F)cc34)C2)CCN1,train,8,0,1,93063
pos,POS-C039444,O=C1CN(CC(=O)Nc2nn(CC(F)F)c3ccccc23)CCN1,train,8,0,1,95538
pos,POS-C039445,O=C1CN(CC2CCC(=O)O2)Cc2ccccc2N1,train,5,0,1,66516
pos,POS-C039446,O=C1CN(CCc2ccccc2F)C2CS(=O)(=O)CC2N1c1cccc(Cl)c1,train,5,0,1,281274
pos,POS-C039447,O=C1CN(CCc2cccs2)C2CS(=O)(=O)CC2N1c1ccc(Cl)cc1,train,5,0,1,212572
pos,POS-C039448,O=C1CN(Cc2cn3ccccc3n2)CCN1Cc1ccccc1,train,8,0,1,253810
pos,POS-C039449,O=C1CN(Cc2csc(C3CC3)n2)CCN1Cc1ccccc1,train,8,0,1,221801
pos,POS-C039450,O=C1CN(Cc2nc3c(s2)CCC3)CCN1Cc1ccccc1,train,8,0,1,221809
pos,POS-C039451,O=C1CN(Cc2nnc3n2CCC3)CCN1Cc1ccccc1,train,8,0,1,184370
pos,POS-C039452,O=C1CN(S(=O)(=O)c2ccc(Br)cc2)CCN1c1ccccn1,train,5,0,1,86630
pos,POS-C039453,O=C1CN(c2cc(-c3cccs3)ncn2)CCN1,train,5,0,1,24693
pos,POS-C039454,O=C1CN(c2cc(C3CCC3)ncn2)CCN1Cc1ccccc1,train,8,0,1,259780
pos,POS-C039455,O=C1CN(c2ccc3nncn3n2)CCN1Cc1ccccc1,train,5,0,1,128919
pos,POS-C039457,O=C1CN(c2cnc3ccccc3n2)CCN1Cc1ccccc1,train,5,0,1,246893
pos,POS-C039458,O=C1CN(c2cncc(Br)c2)CCN1,train,5,0,1,439286
pos,POS-C039459,O=C1CN(c2nc3ccccc3o2)CCN1Cc1ccccc1,train,5,0,1,207059
pos,POS-C039460,O=C1CN(c2nc3cnccc3s2)CCN1Cc1ccccc1,train,6,0,1,165498
pos,POS-C039462,O=C1CN(c2nccn3nccc23)CCN1Cc1ccccc1,train,8,0,1,523255
pos,POS-C039463,O=C1CN(c2ncnc3c2CCCC3)CCN1Cc1ccccc1,train,7,0,1,259739
pos,POS-C039466,O=C1CN(c2nnc(C3CC3)s2)CCN1Cc1ccccc1,train,8,0,1,518177
pos,POS-C039467,O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1,train,10,0,1,6637
pos,POS-C039468,O=C1CN2NC(=S)N(c3ccc(Cl)cc3)C2=CN1c1ccc(Cl)cc1,train,5,0,1,156406
pos,POS-C039469,O=C1CN=C(c2ccccc2Cl)c2cc(Cl)sc2N1,train,8,0,1,54183
pos,POS-C039470,O=C1CNC(=O)N1C1CN(c2nc3c(F)cccc3s2)C1,train,8,0,1,37069
pos,POS-C039472,O=C1CNC(=O)N1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1,train,8,0,1,137373
pos,POS-C039473,O=C1CNC(c2ccccc2)c2cc(Br)ccc2N1,train,13,0,2,84886
pos,POS-C039474,O=C1CNC[C@@H]2c3ccccc3CCN12,train,5,0,1,505687
pos,POS-C039475,O=C1COC2(CCN(C(=O)NC3CCCCC3)CC2)N1,train,5,0,1,78654
pos,POS-C039476,O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cccnc5c4)cc3)CC2)CN1C1CC1,train,6,0,1,385802
pos,POS-C039479,O=C1COCCN1CCN1CCN(c2nc3ccccc3o2)CC1,train,1,0,1,188577
pos,POS-C039480,O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1,train,10,0,1,403922
pos,POS-C039481,O=C1COc2cc(Br)cc(C(=O)NCc3nncn3C3CC3)c2N1,train,5,0,1,86659
pos,POS-C039483,O=C1COc2ccc(-c3csc(NC(=O)C4CCCO4)n3)cc2N1,train,5,0,1,124454
pos,POS-C039485,O=C1COc2ccc(C(=O)N3CCCCC3c3nc4ccccc4[nH]3)cc2N1,train,8,0,1,309098
pos,POS-C039488,O=C1COc2ccc(S(=O)(=O)Nc3ccc4ncn(Cc5ccccc5)c(=O)c4c3)cc2N1,train,8,0,1,348274
pos,POS-C039491,O=C1CSC(N/N=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)=N1,train,8,0,1,239124
pos,POS-C039492,O=C1CSC(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)=N1,train,13,0,2,451177
pos,POS-C039494,O=C1CSC(c2ccc(Cl)cc2Cl)N1c1nccs1,train,5,0,1,450878
pos,POS-C039496,O=C1CSC(c2cccc(Br)c2)N1c1nccs1,train,5,0,1,34897
pos,POS-C039497,O=C1CSC(c2cccc(Cl)c2Cl)N1C1CCCCC1,train,5,0,1,95003
pos,POS-C039499,O=C1C[C@@H](N=C(c2ccccc2)c2ccccc2)CO1,train,5,0,1,162981
pos,POS-C039500,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,5,0,1,314592
pos,POS-C039502,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,5,0,1,309590
pos,POS-C039503,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,train,5,0,1,405008
pos,POS-C039507,O=C1C[C@H](NC(=O)c2cn(-c3ccc(Cl)c(Cl)c3)cn2)CO1,train,5,0,1,56047
pos,POS-C039508,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,train,8,0,1,405036
pos,POS-C039511,O=C1Cc2c(C(=O)O)ccnc2N1,train,8,0,1,437674
pos,POS-C039515,O=C1Cc2cc(CCCC(=O)Nc3ccccc3N3CCCC3=O)ccc2N1,train,5,0,1,336110
pos,POS-C039516,O=C1Cc2cc(CCCc3nc(-c4ccc(F)cc4)no3)ccc2N1,train,5,0,1,241367
pos,POS-C039518,O=C1Cc2cc(CNC(=O)NC3CCCCc4ccccc43)ccc2N1,train,5,0,1,487336
pos,POS-C039521,O=C1N(Cc2ccccc2)CC2(OCCO2)C12CC2,train,8,0,1,97820
pos,POS-C039522,O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,train,16,0,1,495520
pos,POS-C039523,O=C1N=C(N2CCCCN2)S/C1=C\c1ccc(F)cc1OC(=O)N1CCCC1,train,8,0,1,255491
pos,POS-C039524,O=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1ccc(-c2ccccc2)cc1,train,8,0,1,336020
pos,POS-C039525,O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)cc1,train,5,0,1,41210
pos,POS-C039528,O=C1NC(=Nc2c(Cl)cccc2Cl)S/C1=C\c1ccc2nccnc2c1,train,8,0,1,198067
pos,POS-C039531,O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])=C1Nc1ccc(O)c(Cl)c1,train,5,0,1,115877
pos,POS-C039532,O=C1NC(=O)C(c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)N1,train,5,0,1,527175
pos,POS-C039533,O=C1NC(=O)C(c2cn3c4c(cccc24)CCC3)C1c1c[nH]c2ccccc12,train,5,0,1,348593
pos,POS-C039535,O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CNCC2,train,5,0,1,328316
pos,POS-C039538,O=C1NC(=O)C2(CCCN(C(=O)Cc3ccc(O)cc3)C2)N1,train,5,0,1,96925
pos,POS-C039539,O=C1NC(=O)C2C1Sc1c(sc(=O)n1Cc1ccccc1)C2c1c[nH]c2ccccc12,train,5,0,1,347968
pos,POS-C039540,O=C1NC(=O)N2CCN(C(=O)c3ccnc4ccccc34)CC12,train,5,0,1,121482
pos,POS-C039542,O=C1NC(C2CC2)(C2CC2)C(=O)N1Cc1csc(C2CCCC2)n1,train,8,0,1,227788
pos,POS-C039545,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1c[nH]c2ccccc12,train,8,0,1,331871
pos,POS-C039546,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1ccccc1,train,8,0,1,280016
pos,POS-C039550,O=C1NC(c2ccc(OC(F)(F)F)cc2)=NC12CCNCC2,train,16,0,1,60857
pos,POS-C039551,O=C1NC(c2ccc([N+](=O)[O-])cc2)Nc2ccccc21,train,5,0,1,56676
pos,POS-C039552,O=C1NC(c2ccc3c(c2)OCO3)Nc2c1sc(=S)n2-c1ccccc1,train,5,0,1,199279
pos,POS-C039554,O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,train,5,0,1,516319
pos,POS-C039556,O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc21,train,5,0,1,477700
pos,POS-C039557,O=C1NCC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@H]12,train,5,0,1,304351
pos,POS-C039559,O=C1NCC(O)n2cc(Br)cc21,train,5,0,1,433099
pos,POS-C039560,O=C1NCC2(CCN(C(=O)C(F)(F)c3cc(F)cc(F)c3)CC2)Oc2ccccc21,train,5,0,1,305162
pos,POS-C039561,O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,train,16,0,1,105688
pos,POS-C039562,O=C1NCCC1(Sc1ccccc1)Sc1ccccc1,train,10,0,1,125324
pos,POS-C039563,O=C1NCCC1(c1nc(-c2ccncc2)no1)C1CCCC1,train,7,0,1,462691
pos,POS-C039564,O=C1NCCC1n1cc(Nc2nccn3nc(C4CC4)cc23)cn1,train,5,0,1,132283
pos,POS-C039565,O=C1NCCCC1N1CC(Cn2cc(Br)cn2)C1,train,8,0,1,30034
pos,POS-C039566,O=C1NCCCC1N1CCCN(S(=O)(=O)C2CC2)CC1,train,8,0,1,53337
pos,POS-C039568,O=C1NCCCC1N1CCN(c2nsc3ccccc23)CC1,train,8,0,1,519796
pos,POS-C039570,O=C1NCCCCC1N1CCC(Oc2ncc(F)cn2)CC1,train,8,0,1,108085
pos,POS-C039571,O=C1NCCCCC1NC(=O)N1CCC(Oc2ncccc2F)CC1,train,8,0,1,189736
pos,POS-C039572,O=C1NCCCCC1NC(=O)N1CCc2c(F)cccc2C1,train,5,0,1,141901
pos,POS-C039573,O=C1NCCCCC1Nc1ccnc(-c2ccccc2)n1,train,7,0,1,135429
pos,POS-C039576,O=C1NCCCN(Cc2noc3c2CCCC3)C1Cc1ccccc1,train,5,0,1,294726
pos,POS-C039577,O=C1NCCCN(S(=O)(=O)N2CCOCC2)C1Cc1ccccc1,train,5,0,1,151088
pos,POS-C039578,O=C1NCCCN1C1CCN(c2cncc(OC3CCCCC3)n2)CC1,train,8,0,1,272079
pos,POS-C039580,O=C1NCCCc2nn(CC(=O)N3CCN(c4ccccc4F)CC3)cc21,train,5,0,1,258556
pos,POS-C039585,O=C1NCCN(C(=O)NCC2(c3cccc(Cl)c3)CCOCC2)C1c1ccccc1,train,8,0,1,355465
pos,POS-C039586,O=C1NCCN(C(=O)c2cc(C3CC3)on2)C1c1ccc(C(F)(F)F)cc1,train,5,0,1,203608
pos,POS-C039587,O=C1NCCN(C(=O)c2ccc3cc[nH]c3c2)C1c1ccc(OC(F)(F)F)cc1,train,5,0,1,275274
pos,POS-C039588,O=C1NCCN(C(=O)c2nc3cccnc3s2)C1c1cccc(Br)c1,train,5,0,1,157148
pos,POS-C039589,O=C1NCCN1C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,train,5,0,1,457971
pos,POS-C039591,O=C1NCCN1C(=O)N1CCSC(c2ccccc2)CC1,train,5,0,1,102983
pos,POS-C039592,O=C1NCCN1C(=O)N1CCSC(c2cccs2)CC1,train,5,0,1,46907
pos,POS-C039593,O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,train,5,0,1,526180
pos,POS-C039594,O=C1NCCN1C(=O)NCC(c1ccco1)N1CCSCC1,train,8,0,1,75932
pos,POS-C039595,O=C1NCCN1C(=O)NCC1(N2CCOCC2)CCSCC1,train,8,0,1,79473
pos,POS-C039596,O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,train,13,0,1,366929
pos,POS-C039597,O=C1NCCN1Cc1ccccc1NC(=O)N1CCCC1,train,5,0,1,459717
pos,POS-C039598,O=C1NCCN1c1cc(NC(=O)C2(C(=O)O)CC2)ccc1Cl,train,5,0,1,60491
pos,POS-C039599,O=C1NCCN1c1ccc(C(=O)N2CCCC2c2cccc(Cl)c2)cc1,train,5,0,1,482342
pos,POS-C039600,O=C1NCCN1c1cccc(NC(=O)C2(c3ccccc3)CCC2)c1,train,8,0,1,284837
pos,POS-C039602,O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21,train,6,0,1,303731
pos,POS-C039603,O=C1NCCc2[nH]c(-c3ccncc3)cc21,train,7,0,1,22640
pos,POS-C039604,O=C1NCCc2c(OCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)cccc21,train,10,0,2,362231
pos,POS-C039605,O=C1NCCc2c1ccc(NC(=O)N1CCCC1)c2F,train,5,0,1,65959
pos,POS-C039606,O=C1NCCc2cc(OCc3cc(F)ccc3F)ccc21,train,8,0,1,118918
pos,POS-C039607,O=C1NCCc2ccc(NC(=O)N3CCN(c4ncccc4F)CC3)cc21,train,5,0,1,533979
pos,POS-C039609,O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2,train,8,0,1,340619
pos,POS-C039610,O=C1NCN(c2ccccc2)C12CCN([C@H]1CC[C@@H]3CCCc4cccc1c43)CC2,train,8,0,1,387877
pos,POS-C039611,O=C1NCc2c(NC(=O)N3CCCC4(CCCCC4)CC3)cccc21,train,5,0,1,297848
pos,POS-C039612,O=C1NCc2c1cc1ccc3c(c1c2-c1ccc2c(c1)OCO2)OCO3,train,8,0,1,273842
pos,POS-C039613,O=C1NCc2cc(NC(=O)N3CCCC(F)C3)cnc21,train,5,0,1,43327
pos,POS-C039615,O=C1NCc2nccc(N3CCC(c4ccccc4)CC3)c21,train,6,0,1,213396
pos,POS-C039616,O=C1NN(c2ccccc2)C(=O)/C1=C/C=C/c1ccccc1Cl,train,4,0,1,198786
pos,POS-C039617,O=C1NN=C(CS(=O)(=O)c2ccccc2)Oc2ccccc21,train,5,0,1,84187
pos,POS-C039619,O=C1N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@@H]12,train,5,0,1,15968
pos,POS-C039620,O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3,train,5,0,1,59995
pos,POS-C039621,O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@@H](CO)N2C1=O,train,5,0,1,435838
pos,POS-C039622,O=C1N[C@@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl,train,5,0,1,374827
pos,POS-C039624,O=C1N[C@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl,train,5,0,1,374832
pos,POS-C039625,O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12,train,5,0,1,11144
pos,POS-C039628,O=C1Nc2ccc(Br)cc2C1(O)Cc1ccccn1,train,13,0,2,55892
pos,POS-C039629,O=C1Nc2ccc(CN3C(=O)CSC3=O)cc2/C1=C/c1cc(CN2CCOCC2)c[nH]1,train,5,0,1,334636
pos,POS-C039630,O=C1Nc2ccc(Cl)cc2C2(CCNCC2)O1,train,5,0,1,25024
pos,POS-C039631,O=C1Nc2ccc(F)cc2C1CC(=O)N1CCCC(C(F)(F)F)C1,train,5,0,1,126398
pos,POS-C039632,O=C1Nc2ccc(S(=O)(=O)Nc3ncn[nH]3)c3cccc1c23,train,10,0,2,453107
pos,POS-C039633,O=C1Nc2ccc3ncsc3c2/C1=C/c1cnc[nH]1,train,5,0,1,54390
pos,POS-C039634,O=C1Nc2ccccc2-c2nc3ccccc3c(=O)n2-c2c(O)cccc21,train,6,0,1,302569
pos,POS-C039639,O=C1Nc2ccccc2C2(CCN(CCc3ccc(C(F)(F)F)cc3)CC2)O1,train,8,0,1,310568
pos,POS-C039640,O=C1Nc2ccccc2C2(CCN(C[C@@H](Cc3ccccc3)Nc3nc4ccc(F)cc4s3)CC2)N1,train,8,0,1,398390
pos,POS-C039642,O=C1Nc2ccccc2CC12CCNCC2,train,8,0,1,451845
pos,POS-C039644,O=C1Nc2ccccc2OC1CC(=O)N1CCC(c2c[nH]c3ncccc23)CC1,train,8,0,1,334564
pos,POS-C039646,O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1,train,5,0,1,478357
pos,POS-C039647,O=C1OC(C(=O)NCC2(O)CCCCC2)Cc2ccccc21,train,10,0,1,185598
pos,POS-C039650,O=C1OC(CSc2nc3ncc(Br)cc3[nH]2)CC12CC2,train,5,0,1,37646
pos,POS-C039652,O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21,train,10,0,1,302535
pos,POS-C039653,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,train,10,0,1,274184
pos,POS-C039656,O=C1OC2(CCCN(C(=O)CSc3ccc(F)cc3)C2)c2ccccc21,train,8,0,1,277740
pos,POS-C039657,O=C1OC2(CCCN(C(=O)c3ccc(Cn4ccnc4)cc3)C2)c2ccccc21,train,8,0,1,349942
pos,POS-C039659,O=C1OC2(CCN(C(=O)Nc3cccs3)CC2)c2ccccc21,train,5,0,1,466649
pos,POS-C039660,O=C1OC2(CCN(C(=O)c3cccnc3)CC2)c2ccccc21,train,8,0,1,204216
pos,POS-C039663,O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I,train,6,0,1,302443
pos,POS-C039664,O=C1OC2(c3ccccc31)c1ccc(O)c(O)c1Oc1c2ccc(O)c1O,train,5,0,1,273640
pos,POS-C039665,O=C1OC2C(Br)C3CC2C1C3C(=O)N1CCOCC1,train,5,0,1,44819
pos,POS-C039667,O=C1OCCC1Sc1nc(-c2ccccc2)c(-c2ccccc2)o1,train,8,0,1,240702
pos,POS-C039669,O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1,train,5,0,1,438204
pos,POS-C039670,O=C1OCCN1C1CCN(c2cc(=O)n3ccccc3n2)C1,train,8,0,1,457570
pos,POS-C039671,O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1,train,5,0,1,507378
pos,POS-C039672,O=C1OCCN1C1CCN(c2ncc(Br)cn2)C1,train,8,0,1,13913
pos,POS-C039675,O=C1OCCN1c1nnc(SCc2ccc(F)cc2)s1,train,5,0,1,448951
pos,POS-C039676,O=C1OCCN1c1nnc(Sc2ccc(C(F)(F)F)cn2)s1,train,5,0,1,19640
pos,POS-C039677,O=C1O[C@H]([C@@H](O)CO)C(O)=C1OP(=O)(O)O,train,5,0,1,431102
pos,POS-C039678,O=C1Oc2cc(O)c3c(c2C12c1c(O)cc(O)cc1OC2c1ccc(O)c(O)c1)OC(c1ccc(O)c(O)c1)C(O)C3,train,8,0,1,405101
pos,POS-C039681,O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1,train,5,0,1,362788
pos,POS-C039682,O=C1[C@H](Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)[C@H]2CN1Cc1cccc2ccccc12,train,8,0,1,412407
pos,POS-C039684,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(O)cc2)N1Cc1ccc2c(c1)OCO2,train,8,0,1,373461
pos,POS-C039685,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO,train,8,0,1,495574
pos,POS-C039687,O=C1c2c(Br)c3ncccc3n2CCN1C1CC1,train,5,0,1,37597
pos,POS-C039689,O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1,train,5,0,1,405013
pos,POS-C039690,O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1c1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2,train,8,0,1,405158
pos,POS-C039692,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,5,0,1,405061
pos,POS-C039694,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,5,0,1,405066
pos,POS-C039695,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,5,0,1,314650
pos,POS-C039696,O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCNCCO)ccc(NCCNCCO)c21,train,17,0,1,343517
pos,POS-C039697,O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1,train,8,0,1,303412
pos,POS-C039698,O=C1c2cc(Br)ccc2CC12CCNCC2,train,5,0,1,41125
pos,POS-C039700,O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OC[C@H](O)CO)cc21,train,8,0,1,362808
pos,POS-C039702,O=C1c2ccc(O)cc2OC[C@@H]1c1ccc(O)cc1,train,5,0,1,84661
pos,POS-C039703,O=C1c2cccc3c2[C@H](CCC3)CN1[C@@H]1CN2CCC1CC2,train,12,0,1,480621
pos,POS-C039704,O=C1c2ccccc2-c2n[nH]c3cccc1c23,train,4,0,1,80300
pos,POS-C039705,O=C1c2ccccc2-n2c1nc1ccccc1c2=O,train,5,0,1,115463
pos,POS-C039708,O=C1c2ccccc2C(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1,train,5,0,1,482347
pos,POS-C039709,O=C1c2ccccc2C(=O)N1CCN1CCNCC1,train,8,0,1,68783
pos,POS-C039710,O=C1c2ccccc2C(=O)N1CCSc1nc2ccccc2o1,train,8,0,1,156925
pos,POS-C039711,O=C1c2ccccc2C(=O)N1CCc1c[nH]c2ccc(O)cc12,train,5,0,1,200338
pos,POS-C039714,O=C1c2ccccc2C(=O)N1CSCc1cc(=O)[nH]c(=O)[nH]1,train,5,0,1,56791
pos,POS-C039715,O=C1c2ccccc2C(=O)N1CSc1ccc(Cl)nn1,train,5,0,1,508652
pos,POS-C039716,O=C1c2ccccc2C(=O)N1C[C@H](O)CNc1ccc(N2CCOCC2=O)cc1,train,8,0,1,486932
pos,POS-C039717,O=C1c2ccccc2C(=O)N1C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,train,9,0,1,330713
pos,POS-C039718,O=C1c2ccccc2C(=O)c2c(NCCc3ccc(O)cc3)ccc(NCCc3ccc(O)cc3)c21,train,4,0,1,405277
pos,POS-C039719,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,train,8,0,1,551295
pos,POS-C039720,O=C1c2ccccc2C(=O)c2c1cccc2-c1cnn(C2CCNCC2)c1,train,8,0,1,330454
pos,POS-C039721,O=C1c2ccccc2C(=O)c2oc(-c3cccnc3)nc21,train,5,0,1,155461
pos,POS-C039722,O=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2ccccc21,train,5,0,1,383147
pos,POS-C039725,O=C1c2ccccc2C(O)(c2ccccc2)N1c1ccc(I)cc1,train,5,0,1,274111
pos,POS-C039727,O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1,train,5,0,1,263056
pos,POS-C039728,O=C1c2cccnc2OC[C@@H]2CCCN12,train,5,0,1,13082
pos,POS-C039729,O=C1c2ncccc2-c2cccnc21,train,5,0,1,504834
pos,POS-C039732,O=C[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,train,5,0,1,33681
pos,POS-C039733,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,train,13,0,1,407857
pos,POS-C039735,O=Cc1cc2cc3c4c(c2oc1=O)CCCN4CCC3,train,6,0,1,125108
pos,POS-C039736,O=Cc1ccc(COCc2ccc(C=O)o2)o1,train,5,0,1,22095
pos,POS-C039738,O=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12,train,18,0,1,117225
pos,POS-C039739,O=Cc1nccc2c1[nH]c1ccccc12,train,8,0,1,34819
pos,POS-C039740,O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12,train,5,0,1,115701
pos,POS-C039742,O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12,train,5,0,1,116027
pos,POS-C039743,O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12,train,5,0,1,116638
pos,POS-C039745,O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,train,16,0,1,39769
pos,POS-C039748,O=S(=O)(C1CC1)N1CCC(Oc2ccncc2Cl)CC1,train,5,0,1,46574
pos,POS-C039749,O=S(=O)(C1CC1)N1CCC(c2ccc3cccnc3n2)CC1,train,13,0,1,137951
pos,POS-C039751,O=S(=O)(C1CC1)N1CCCN(Cc2csc(-c3ccccc3)n2)CC1,train,8,0,1,227948
pos,POS-C039753,O=S(=O)(C1CC1)N1CCCN(Cc2nnc(C(F)(F)F)o2)CC1,train,8,0,1,30222
pos,POS-C039754,O=S(=O)(C1CC1)N1CCCN(c2ncc(Cl)cn2)CC1,train,8,0,1,30109
pos,POS-C039756,O=S(=O)(C1CC1)N1CCN(CCOc2ccccc2)CC1,train,8,0,1,110445
pos,POS-C039757,O=S(=O)(C1CC1)N1CCN(Cc2ccc(Cl)cc2)CC1,train,8,0,1,72958
pos,POS-C039758,O=S(=O)(C1CC1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1,train,8,0,1,102290
pos,POS-C039759,O=S(=O)(C1CC1)N1CCN(c2nc3cc(Cl)ccc3o2)CC1,train,5,0,1,65308
pos,POS-C039761,O=S(=O)(C1CC1)N1CCN(c2ncc(Br)cn2)CC1,train,1,0,1,16168
pos,POS-C039764,O=S(=O)(C1CC1)N1CCN(c2ncnc3sccc23)CC1,train,7,0,1,46022
pos,POS-C039765,O=S(=O)(C1CCCCC1)N1CCC(N2CCOCC2)CC1,train,8,0,1,515395
pos,POS-C039766,O=S(=O)(C1CCN(c2nccc(CO)n2)CC1)N1CCCC1,train,5,0,1,78313
pos,POS-C039767,O=S(=O)(CC1CC(c2ccccc2)=NN1c1ccccc1)N1CCOCC1,train,5,0,1,289818
pos,POS-C039768,O=S(=O)(CC1CC2(CC2)C1)NCc1ccccc1-n1ccnc1,train,8,0,1,525479
pos,POS-C039769,O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1,train,8,0,1,471919
pos,POS-C039770,O=S(=O)(CCC(F)(F)F)NCc1cncc(-c2ccco2)c1,train,5,0,1,39863
pos,POS-C039771,O=S(=O)(CCC1CC1)N1CCCC1c1ncc(-c2ccccc2)[nH]1,train,7,0,1,227772
pos,POS-C039774,O=S(=O)(CCCCl)NC1CC(Cn2cccn2)C1,train,5,0,1,18390
pos,POS-C039775,O=S(=O)(CCCN1CCOCC1)N[C@H]1CCCc2ccc(F)cc21,train,8,0,1,526534
pos,POS-C039776,O=S(=O)(CCCOc1ccc(F)cc1)N1CCN(c2ccccc2)CC1,train,8,0,1,261527
pos,POS-C039777,O=S(=O)(CCCOc1ccc2c(c1)OCO2)NCC1CCCCC1,train,5,0,1,195310
pos,POS-C039779,O=S(=O)(CCOc1ccccc1)Nc1cnn(CC2CCCCO2)c1,train,8,0,1,190583
pos,POS-C039780,O=S(=O)(CCOc1ccccc1)c1nc2ccccc2[nH]1,train,8,0,1,88016
pos,POS-C039781,O=S(=O)(CCc1ccccc1)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21,train,5,0,1,286330
pos,POS-C039783,O=S(=O)(CCc1ccccc1)NC1CN(C2CCOCC2)C1,train,8,0,1,464445
pos,POS-C039785,O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1,train,8,0,1,488156
pos,POS-C039786,O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,train,8,0,1,321826
pos,POS-C039792,O=S(=O)(Cc1cc(F)ccc1F)Nc1cnn(CC2CCCCO2)c1,train,8,0,1,518685
pos,POS-C039794,O=S(=O)(Cc1ccc(Br)cc1)Nc1cccc2cccnc12,train,5,0,1,118294
pos,POS-C039795,O=S(=O)(Cc1ccc(C(F)(F)F)cc1)NCC1CCN(S(=O)(=O)C2CC2)CC1,train,5,0,1,189552
pos,POS-C039796,O=S(=O)(Cc1ccc(C(F)F)cc1)NCC1(c2ccccn2)CC1,train,8,0,1,170514
pos,POS-C039797,O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1,train,5,0,1,517044
pos,POS-C039798,O=S(=O)(Cc1ccc(F)cc1)Nc1cccnc1,train,8,0,1,449122
pos,POS-C039800,O=S(=O)(Cc1cccc(F)c1)N1CCC(Oc2cccnn2)C1,train,8,0,1,92995
pos,POS-C039801,O=S(=O)(Cc1ccccc1)N1CCC(N(c2cc(C(F)(F)F)ncn2)C2CC2)CC1,train,8,0,1,288914
pos,POS-C039802,O=S(=O)(Cc1ccccc1)N1CCC(n2ccnn2)CC1,train,5,0,1,72239
pos,POS-C039803,O=S(=O)(Cc1ccccc1)N1CCN(CC(O)C2CC2)CC1,train,8,0,1,464429
pos,POS-C039805,O=S(=O)(Cc1ccccc1)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1,train,8,0,1,255522
pos,POS-C039806,O=S(=O)(Cc1ccccc1)NCC1CCCN1c1nccs1,train,5,0,1,514196
pos,POS-C039807,O=S(=O)(Cc1ccccc1)Nc1cnc(N2CCCC2)nc1,train,8,0,1,100370
pos,POS-C039808,O=S(=O)(Cc1ccccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1,train,8,0,1,254893
pos,POS-C039809,O=S(=O)(Cc1ccccc1Cl)NCC1(N2CCSCC2)CCOCC1,train,8,0,1,194053
pos,POS-C039810,O=S(=O)(Cc1ccccc1F)NC[C@H]1CC[C@@H](c2ncn[nH]2)O1,train,8,0,1,68569
pos,POS-C039811,O=S(=O)(Cc1cnn(CCF)c1)c1ccccc1Br,train,5,0,1,23342
pos,POS-C039816,O=S(=O)(N1CCCC1)N1CCN(c2ncnc(-c3ccccc3)c2F)CC1,train,6,0,1,224162
pos,POS-C039817,O=S(=O)(N1CCCC1)N1CCc2cccnc21,train,8,0,1,16355
pos,POS-C039818,O=S(=O)(N1CCCCC1)N1CCN(c2ccccn2)CC1,train,8,0,1,78171
pos,POS-C039819,O=S(=O)(N1CCCCCC1)N1CCC(COc2ccc(-c3ccccc3)nn2)C1,train,8,0,1,324350
pos,POS-C039820,O=S(=O)(N1CCCCCC1)N1CCC(COc2ccc3nnc(C(F)(F)F)n3n2)C1,train,8,0,1,189588
pos,POS-C039822,O=S(=O)(N1CCCCCC1)N1CCCN(S(=O)(=O)N2CCCCCC2)CC1,train,5,0,1,197969
pos,POS-C039824,O=S(=O)(N1CCOCC1)N1CCC(COc2ccc(-c3cccc(F)c3)nn2)C1,train,5,0,1,261620
pos,POS-C039825,O=S(=O)(N1CCOCC1)N1CCC(COc2ccc(C3CC3)nn2)C1,train,8,0,1,152984
pos,POS-C039826,O=S(=O)(NC1(c2nc(-c3cccnc3)no2)CCCCC1)c1cccs1,train,8,0,1,172679
pos,POS-C039829,O=S(=O)(NC1CCCN(CC2COCCO2)C1)C1CC1,train,16,0,1,53683
pos,POS-C039830,O=S(=O)(NC1CCCN(Cc2c(F)cccc2Cl)C1)C1CC1,train,8,0,1,514292
pos,POS-C039831,O=S(=O)(NC1CCCN(Cc2nnc3n2CCC3)C1)C1CC1,train,8,0,1,78800
pos,POS-C039832,O=S(=O)(NC1CCCN(c2ccncc2Cl)C1)C1CC1,train,7,0,1,48321
pos,POS-C039833,O=S(=O)(NC1CCCN(c2ncc(F)cn2)C1)C1CC1,train,8,0,1,30235
pos,POS-C039834,O=S(=O)(NC1CCN(CC2CCOCC2)CC1)C1CC1,train,8,0,1,511853
pos,POS-C039835,O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1,train,8,0,1,457130
pos,POS-C039836,O=S(=O)(NC1CCN(c2nccn3nccc23)CC1)C1CC1,train,8,0,1,74059
pos,POS-C039840,O=S(=O)(NC1CN(C2CCOCC2)C1)c1cccc(C(F)(F)F)c1,train,8,0,1,102316
pos,POS-C039841,O=S(=O)(NC1CN(C2CCOCC2)C1)c1ccccc1Cl,train,8,0,1,510717
pos,POS-C039842,O=S(=O)(NC1CN(c2ccccn2)C1)c1cc(F)cc(F)c1,train,8,0,1,59200
pos,POS-C039843,O=S(=O)(NCC(O)c1ccc(-n2cccn2)cc1)C1CC1,train,5,0,1,69228
pos,POS-C039844,O=S(=O)(NCC(c1ccccc1)S(=O)(=O)c1cccs1)c1cccs1,train,3,0,1,125279
pos,POS-C039848,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1ccccc1Cl,train,8,0,1,514575
pos,POS-C039849,O=S(=O)(NCC1(N2CCOCC2)CCC1)c1cccs1,train,8,0,1,51156
pos,POS-C039850,O=S(=O)(NCC1(N2CCOCC2)CCSCC1)C1CC1,train,8,0,1,53613
pos,POS-C039851,O=S(=O)(NCC1(N2CCSCC2)CCOCC1)c1ccccc1OC(F)(F)F,train,8,0,1,189557
pos,POS-C039852,O=S(=O)(NCC1(c2ccsc2)CCCC1)c1cccnc1,train,8,0,1,99189
pos,POS-C039854,O=S(=O)(NCC1CC1)c1ccc2ncccc2c1,train,8,0,1,42105
pos,POS-C039855,O=S(=O)(NCC1CCCN(c2nccs2)C1)c1cccc(-c2ccc(Cl)cc2)c1,train,6,0,1,312317
pos,POS-C039857,O=S(=O)(NCC1CCN(C2CCCC2)CC1)c1ccccc1,train,8,0,1,195589
pos,POS-C039858,O=S(=O)(NCCCCCNS(=O)(=O)c1ccc(Cl)nc1)c1ccc(Cl)nc1,train,5,0,1,98165
pos,POS-C039859,O=S(=O)(NCCCN1CCOCC1)c1ccccc1F,train,8,0,1,50021
pos,POS-C039861,O=S(=O)(NCCN1CCC(c2cccs2)CC1)c1ccc(C(F)(F)F)cc1,train,8,0,1,220360
pos,POS-C039862,O=S(=O)(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1cccs1,train,8,0,1,463121
pos,POS-C039863,O=S(=O)(NCCN1CCN(c2ccc(F)cc2)CC1)C1CC1,train,8,0,1,109950
pos,POS-C039865,O=S(=O)(NCCN1CCOCC1)c1ccc2ccccc2c1,train,8,0,1,142642
pos,POS-C039866,O=S(=O)(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccccc1C(F)(F)F,train,8,0,1,240073
pos,POS-C039868,O=S(=O)(NCCc1csc(-c2ccc(F)cc2)n1)c1cccc(Cl)c1,train,8,0,1,158666
pos,POS-C039871,O=S(=O)(NC[C@H]1CC[C@@H](c2ncn[nH]2)O1)c1ccc(F)cc1F,train,7,0,1,41457
pos,POS-C039873,O=S(=O)(NCc1ccc(-c2ccoc2)nc1)c1ccccc1Cl,train,8,0,1,118594
pos,POS-C039877,O=S(=O)(NCc1cccnc1)c1ccc2cccc3c2c1CC3,train,8,0,1,203986
pos,POS-C039879,O=S(=O)(NCc1cccnc1Oc1ccccc1)C1CC1,train,8,0,1,93468
pos,POS-C039881,O=S(=O)(NCc1ccco1)c1ccc(Cl)c(-c2nnc(-c3ccccc3)o2)c1,train,8,0,1,532414
pos,POS-C039882,O=S(=O)(NCc1ccnc(-c2ccsc2)c1)c1ccccc1C(F)(F)F,train,8,0,1,157750
pos,POS-C039885,O=S(=O)(NCc1cn(-c2ccc(O)cc2)nn1)C1CC1,train,5,0,1,450134
pos,POS-C039886,O=S(=O)(NCc1cncc(-c2ccco2)c1)c1ccccc1Cl,train,4,0,1,118589
pos,POS-C039887,O=S(=O)(NCc1nccnc1-c1ccco1)c1ccccc1Cl,train,8,0,1,83295
pos,POS-C039889,O=S(=O)(NNc1ccc(Cl)nn1)c1ccc(Cl)cc1,train,5,0,1,7593
pos,POS-C039890,O=S(=O)(NNc1cccc(Cl)n1)c1ccc(Br)cc1,train,5,0,1,20349
pos,POS-C039891,O=S(=O)(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cccc(C2CC2)c1,train,8,0,1,228578
pos,POS-C039893,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3CCc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,train,8,0,1,391974
pos,POS-C039894,O=S(=O)(N[C@H]1CCC[C@@H](N2c3ccccc3Oc3ccccc32)[C@@H]1O)c1ccc(OC(F)(F)F)cc1,train,5,0,1,550253
pos,POS-C039895,O=S(=O)(Nc1cc(-c2cccnc2)[nH]n1)c1cccc(-c2ccccc2)c1,train,8,0,1,275751
pos,POS-C039897,O=S(=O)(Nc1ccc(-c2ccccc2)cc1)c1cccc2cccnc12,train,8,0,1,303673
pos,POS-C039901,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1cc(F)cc(F)c1,train,5,0,1,512151
pos,POS-C039902,O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1ccc2c(c1)CCCC2,train,5,0,1,254098
pos,POS-C039904,O=S(=O)(Nc1ccc(N2CCCC2)nc1)c1cccc2c1OCO2,train,8,0,1,131359
pos,POS-C039905,O=S(=O)(Nc1ccc(OCc2ccncc2)cc1)c1cnn(-c2ccccc2)c1,train,8,0,1,485885
pos,POS-C039906,O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(-c2nnc(C3CCC3)o2)o1,train,5,0,1,207738
pos,POS-C039907,O=S(=O)(Nc1cccc(F)c1)c1ccc2ncccc2c1,train,5,0,1,82565
pos,POS-C039908,O=S(=O)(Nc1cccc2c1OCCC2)c1ccc2c(c1)CCCO2,train,5,0,1,474009
pos,POS-C039909,O=S(=O)(Nc1cccc2cccnc12)N1CCNCC1,train,5,0,1,46012
pos,POS-C039910,O=S(=O)(Nc1cccc2cccnc12)c1ccc(Cl)c(Cl)c1,train,8,0,1,80932
pos,POS-C039912,O=S(=O)(Nc1cccc2cn[nH]c12)c1ccnn1CC1CCC1,train,5,0,1,458436
pos,POS-C039914,O=S(=O)(Nc1ccccc1-c1csc(-c2ccccc2F)n1)c1cccnc1,train,8,0,1,537058
pos,POS-C039915,O=S(=O)(Nc1ccccc1Cc1nc(-c2cccnc2)no1)c1ccc2c(c1)CCCC2,train,8,0,1,363981
pos,POS-C039916,O=S(=O)(Nc1ccccn1)c1ccc(-n2cccn2)cc1,train,8,0,1,509190
pos,POS-C039917,O=S(=O)(Nc1cccn2cnnc12)c1ccc2c(c1)CCC2,train,8,0,1,88395
pos,POS-C039918,O=S(=O)(Nc1cccn2ncnc12)c1ccc(Cl)cc1,train,8,0,1,506552
pos,POS-C039919,O=S(=O)(Nc1cccn2ncnc12)c1ccccc1Cl,train,8,0,1,506560
pos,POS-C039920,O=S(=O)(Nc1cccnc1)c1ccc(Cl)c2ccccc12,train,8,0,1,82288
pos,POS-C039921,O=S(=O)(Nc1cnc(C2CC2)nc1)c1ccoc1,train,8,0,1,11817
pos,POS-C039922,O=S(=O)(Nc1cnc(C2CC2)nc1)c1ccsc1,train,8,0,1,11796
pos,POS-C039924,O=S(=O)(Nc1cnc(CC2CC2)nc1)c1ccc2c(c1)COC2,train,5,0,1,131016
pos,POS-C039925,O=S(=O)(Nc1cnc(N2CCCC2)nc1)c1ccccc1Cl,train,5,0,1,63187
pos,POS-C039926,O=S(=O)(Nc1cnc2c(c1)CCC2)c1cccc2c1OCO2,train,8,0,1,88073
pos,POS-C039929,O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1ccc(OC(F)(F)F)cc1,train,8,0,1,134062
pos,POS-C039931,O=S(=O)(Nc1cnn(CC2CCCO2)c1)c1cccc(Br)c1,train,5,0,1,65086
pos,POS-C039933,O=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1cccc2ccccc12,train,8,0,1,256511
pos,POS-C039934,O=S(=O)(Nc1cnn2c1CCCC2)c1ccc(CC(F)(F)F)cc1,train,8,0,1,92605
pos,POS-C039935,O=S(=O)(Nc1nc2c(s1)CCCC2)c1ccc(F)cc1,train,8,0,1,40150
pos,POS-C039936,O=S(=O)(Nc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccccc1,train,10,0,1,54571
pos,POS-C039941,O=S(=O)(O)CCN1CCOCC1,train,10,0,1,557442
pos,POS-C039942,O=S(=O)(O)CCNC(CO)(CO)CO,train,5,0,1,429372
pos,POS-C039943,O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1,train,5,0,1,202790
pos,POS-C039944,O=S(=O)(O)c1ccc(N=C2C=CC(=C(c3ccc(Nc4ccc(S(=O)(=O)O)cc4)cc3)c3ccc(Nc4ccc(S(=O)(=O)O)cc4)cc3)C=C2)cc1,train,1,0,1,417095
pos,POS-C039945,O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,train,6,0,1,477594
pos,POS-C039946,O=S(=O)(O)c1ccc2nc(-c3ccccc3)[nH]c2c1,train,11,0,1,36192
pos,POS-C039948,O=S(=O)(c1cc(-c2noc(C3CCCC3)n2)cs1)N1CCN(c2ccccn2)CC1,train,5,0,1,290769
pos,POS-C039949,O=S(=O)(c1cc(Cl)ccc1F)N1CCCC(c2ncc[nH]2)C1,train,8,0,1,62875
pos,POS-C039951,O=S(=O)(c1cc(F)cc(F)c1)N1CC(Oc2ccncc2)C1,train,8,0,1,57561
pos,POS-C039953,O=S(=O)(c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)N1C2CCC1c1cncnc1C2,train,5,0,1,303885
pos,POS-C039954,O=S(=O)(c1ccc(-c2ccc(Cl)cc2)cc1)N1CCN(c2ccccc2F)CC1,train,5,0,1,331047
pos,POS-C039955,O=S(=O)(c1ccc(-c2cnc(C3CCCC3)o2)s1)N1CCN(c2ccccn2)CC1,train,8,0,1,318552
pos,POS-C039959,O=S(=O)(c1ccc(C(F)(F)F)cc1)N1Cc2cccnc2C1,train,8,0,1,56384
pos,POS-C039960,O=S(=O)(c1ccc(C2CCCCC2)cc1)N(CCO)CCO,train,5,0,1,521348
pos,POS-C039961,O=S(=O)(c1ccc(Cl)c2ccccc12)N1CCCCC1,train,5,0,1,92389
pos,POS-C039962,O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,train,5,0,1,223489
pos,POS-C039963,O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,train,6,0,1,242477
pos,POS-C039964,O=S(=O)(c1ccc(F)cc1)N(CCO)CC(O)Cn1c2ccccc2c2ccccc21,train,8,0,1,352086
pos,POS-C039965,O=S(=O)(c1ccc(N2CCC(N3CCCC3)C2)cc1)C(F)(F)F,train,8,0,1,102269
pos,POS-C039966,O=S(=O)(c1ccc(NC2CCCC2)cc1)N1CCOCC1,train,5,0,1,110343
pos,POS-C039967,O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCC(n2cc(-c3ccccc3)nn2)C1,train,8,0,1,243197
pos,POS-C039968,O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCn2nc3c(c2C1)CCC3,train,7,0,1,126198
pos,POS-C039970,O=S(=O)(c1ccc2c(c1)CCCC2)N1CC(N2CCCC2)C1,train,16,0,2,192357
pos,POS-C039973,O=S(=O)(c1ccc2c(c1)CCCO2)N1CCOCC1CC(F)F,train,5,0,1,102224
pos,POS-C039974,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(N2CCCC2)C1,train,8,0,1,459559
pos,POS-C039975,O=S(=O)(c1ccc2c(c1)CCO2)N1CC(n2nccn2)C1,train,5,0,1,451553
pos,POS-C039976,O=S(=O)(c1ccc2c(c1)CCO2)N1CCC(COc2ccncc2Cl)CC1,train,5,0,1,254888
pos,POS-C039977,O=S(=O)(c1ccc2c(c1)CCO2)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21,train,8,0,1,281775
pos,POS-C039981,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCSC(c2ccc3c(c2)OCO3)CC1,train,5,0,1,316727
pos,POS-C039982,O=S(=O)(c1ccc2c(c1)OCCO2)N1CC(n2ccnn2)C1,train,5,0,1,507481
pos,POS-C039983,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC(COc2ccc(F)cn2)C1,train,5,0,1,213228
pos,POS-C039984,O=S(=O)(c1ccc2c(c1)OCCO2)N1CCSC(c2cccs2)CC1,train,5,0,1,178130
pos,POS-C039985,O=S(=O)(c1ccc2c(c1)OCCO2)n1cnc2ccccc21,train,5,0,1,84182
pos,POS-C039986,O=S(=O)(c1ccc2ccccc2n1)N1CCCC1,train,8,0,1,42113
pos,POS-C039987,O=S(=O)(c1ccc2nncn2c1)N(Cc1cc(F)cc(F)c1)c1cc(F)cc(F)c1,train,5,0,1,238737
pos,POS-C039988,O=S(=O)(c1ccc2nncn2c1)N(Cc1ccccc1)c1cccc(F)c1,train,8,0,1,532608
pos,POS-C039989,O=S(=O)(c1cccc(-c2ccccc2)c1)N1C2C=CCC1CC2,train,5,0,1,250580
pos,POS-C039990,O=S(=O)(c1cccc(-c2ccccc2)c1)N1CCCn2ncnc21,train,8,0,1,522704
pos,POS-C039993,O=S(=O)(c1cccc(C(F)F)c1)N1CCN(c2ncn[nH]2)CC1,train,8,0,1,507517
pos,POS-C039995,O=S(=O)(c1cccc(Cl)c1)N1CCCN(C2CCOC2)CC1,train,8,0,1,514588
pos,POS-C039996,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2ccc(-c3noc(C4CC4)n3)cn2)CC1,train,8,0,1,482360
pos,POS-C039997,O=S(=O)(c1cccc(Cl)c1)N1CCN(c2cnn3c(C4CC4)nnc3c2)CC1,train,6,0,1,212734
pos,POS-C039998,O=S(=O)(c1cccc(F)c1)N1CCN(CC(O)C2CC2)CC1,train,8,0,1,108069
pos,POS-C039999,O=S(=O)(c1cccc(F)c1)N1CCn2cccc2C1c1ccccc1F,train,5,0,1,532733
pos,POS-C040002,O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1,train,8,0,1,95988
pos,POS-C040004,O=S(=O)(c1cccc2cccnc12)N1CCC(COc2ccc3nccn3n2)CC1,train,5,0,1,311700
pos,POS-C040005,O=S(=O)(c1cccc2cccnc12)N1CCC(n2ccnn2)C1,train,8,0,1,91338
pos,POS-C040007,O=S(=O)(c1cccc2cnccc12)N1CCNCC1,train,8,0,1,43515
pos,POS-C040010,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)C2CC2)C1,train,5,0,1,508214
pos,POS-C040012,O=S(=O)(c1ccccc1)C1CCN(c2ncc(Cl)cn2)CC1,train,8,0,1,457161
pos,POS-C040014,O=S(=O)(c1ccccc1)N1CC2CN(Cc3cc(C4CC4)on3)CC2C1,train,8,0,1,262368
pos,POS-C040015,O=S(=O)(c1ccccc1)N1CCC(Oc2cc(C(F)(F)F)ccn2)C1,train,8,0,1,123166
pos,POS-C040016,O=S(=O)(c1ccccc1)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1,train,6,0,1,311848
pos,POS-C040017,O=S(=O)(c1ccccc1)N1CCCSCC1CN1CCCC1,train,8,0,1,152405
pos,POS-C040021,O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCCc1ccccc1,train,5,0,1,305494
pos,POS-C040022,O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCc1ccccc1,train,5,0,1,275550
pos,POS-C040023,O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1NCc1ccc2c(c1)OCO2,train,5,0,1,303703
pos,POS-C040025,O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21,train,5,0,1,34427
pos,POS-C040026,O=S(=O)(c1ccccc1)n1c(I)cc2cccnc21,train,8,0,1,54915
pos,POS-C040027,O=S(=O)(c1ccccc1)n1ccc2cc(Br)cnc21,train,5,0,1,54472
pos,POS-C040029,O=S(=O)(c1ccccc1Cl)N1CC(COc2cccnc2)C1,train,5,0,1,89336
pos,POS-C040030,O=S(=O)(c1ccccc1Cl)N1CC(n2cnc3ccccc32)C1,train,8,0,1,120014
pos,POS-C040031,O=S(=O)(c1ccccc1Cl)N1CCC(COc2ccc3nnc(C4CC4)n3n2)C1,train,5,0,1,251363
pos,POS-C040032,O=S(=O)(c1ccccc1O)N1CCC(CN2CCCC2)CC1,train,8,0,1,464363
pos,POS-C040033,O=S(=O)(c1ccccc1OC(F)(F)F)N1CC(Cn2ccnc2)C1,train,8,0,1,61014
pos,POS-C040035,O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1ccc(F)c(F)c1,train,8,0,1,477581
pos,POS-C040036,O=S(=O)(c1cccnc1)N(Cc1ccc(F)cc1)C1CC1,train,8,0,1,456988
pos,POS-C040038,O=S(=O)(c1cccnc1)N1CCC(COc2ccc(C3CC3)nn2)C1,train,8,0,1,181198
pos,POS-C040039,O=S(=O)(c1cccnc1)N1CCC(COc2cccc(C(F)(F)F)n2)C1,train,8,0,1,126213
pos,POS-C040042,O=S(=O)(c1cccs1)N(Cc1ccsc1)Cc1ccccn1,train,8,0,1,87914
pos,POS-C040043,O=S(=O)(c1cccs1)N1CCC(Oc2ccncc2Cl)C1,train,5,0,1,39598
pos,POS-C040044,O=S(=O)(c1cccs1)N1CCC(Oc2ncc(F)cn2)C1,train,5,0,1,23720
pos,POS-C040045,O=S(=O)(c1cccs1)N1CCC(c2cccs2)CC1,train,5,0,1,44069
pos,POS-C040046,O=S(=O)(c1cccs1)N1CCC(c2cnccn2)C1,train,5,0,1,25543
pos,POS-C040049,O=S(=O)(c1cccs1)N1CCCNCC1,train,5,0,1,442506
pos,POS-C040052,O=S(=O)(c1ccn(C2CC2(F)F)n1)N(C1CC1)C1CCNC1,train,8,0,1,48497
pos,POS-C040053,O=S(=O)(c1ccnc(N2CCCC(F)C2)c1)N1CCCC1,train,8,0,1,75197
pos,POS-C040054,O=S(=O)(c1ccoc1)N1CCCC2(C=Cc3ccccc3O2)C1,train,5,0,1,169622
pos,POS-C040057,O=S(=O)(c1cnc2n1CCC2)N(CC(F)(F)F)C1CCCC1,train,8,0,1,48572
pos,POS-C040059,O=S(=O)(c1cncc(F)c1)N1CCCC1Cc1ccccc1Cl,train,5,0,1,125416
pos,POS-C040061,O=S(=O)(c1cnn(-c2ccccc2)c1)N1CCOc2ccncc21,train,5,0,1,121574
pos,POS-C040062,O=S1(=Nc2ccccc2)CCC2(CC1)CN(c1ccccn1)CCO2,train,8,0,1,261893
pos,POS-C040063,O=S1(=O)CC(O)C(N2CCC(c3nc4ccccc4s3)CC2)C1,train,5,0,1,142735
pos,POS-C040064,O=S1(=O)CC2N=C(SCCCc3ccccc3)N(Cc3ccccc3Cl)C2C1,train,5,0,1,315025
pos,POS-C040066,O=S1(=O)CC2N=C(SCc3ccc(Cl)c(Cl)c3)N(c3ccc4c(c3)OCCO4)C2C1,train,5,0,1,277122
pos,POS-C040067,O=S1(=O)CC2N=C(SCc3cccc4ccccc34)N(c3ccc(Cl)cc3)C2C1,train,8,0,1,329910
pos,POS-C040068,O=S1(=O)CCC(CN2CC(Cn3cc(Cl)cn3)C2)CC1,train,5,0,1,50891
pos,POS-C040070,O=S1(=O)CCC(CNc2ncnc3[nH]ncc23)CC1,train,5,0,1,16638
pos,POS-C040071,O=S1(=O)CCC(NCc2ccc(Cl)c3cccnc23)C1,train,5,0,1,62950
pos,POS-C040072,O=S1(=O)CCC2(CCCN(c3ccnc4cc(Cl)ccc34)C2)C1,train,6,0,1,174036
pos,POS-C040073,O=S1(=O)CCC2(CCCN(c3ccncc3Cl)C2)C1,train,5,0,1,46494
pos,POS-C040074,O=S1(=O)CCN(Cc2cc(NCC3CCOCC3)c3[nH]c(-c4ccccc4)cc3c2)CC1,train,15,0,1,380699
pos,POS-C040075,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(Cl)cc2)C1,train,5,0,1,284111
pos,POS-C040076,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccc(F)cc2)C1,train,5,0,1,284515
pos,POS-C040078,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2cccs2)C1,train,5,0,1,530242
pos,POS-C040079,O=S1(=O)C[C@H](NCc2ccc3c(c2)OCO3)[C@@H](S(=O)(=O)c2ccccc2)C1,train,7,0,1,474149
pos,POS-C040080,O=S1(=O)N=C(CN2CCN(CC3CC3)CC2)Nc2ccccc21,train,8,0,1,149220
pos,POS-C040081,O=S1(=O)N=C(N2CCC(c3ccccn3)C2)c2ccccc21,train,5,0,1,124177
pos,POS-C040082,O=S1(=O)N=C(Nc2nc3c(s2)CCCC3)c2ccccc21,train,6,0,1,59572
pos,POS-C040083,O=S1(=O)N=C(Nc2nnc(SCc3ccccc3Cl)s2)c2ccccc21,train,8,0,1,116395
pos,POS-C040084,O=S1(=O)N=C(SCc2ccc(F)cc2)Nc2ccccc21,train,4,0,1,56505
pos,POS-C040085,O=S1(=O)N[C@H]2CCCN2c2ccccc21,train,5,0,1,2679
pos,POS-C040087,O=S1(=O)c2ccccc2NC(c2cccc(OC3CSC3)c2)N1Cc1ccccc1,train,5,0,1,351012
pos,POS-C040089,O=[N+]([O-])OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,107367
pos,POS-C040091,O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3nc[nH]c23)cc1,train,8,0,1,481393
pos,POS-C040093,O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,train,7,0,1,169202
pos,POS-C040094,O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,train,5,0,1,185150
pos,POS-C040095,O=[N+]([O-])c1ccc(O)c2ncccc12,train,16,0,1,559511
pos,POS-C040096,O=[N+]([O-])c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1,train,5,0,1,275495
pos,POS-C040098,O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12,train,5,0,1,19531
pos,POS-C040099,O=[N+]([O-])c1ccc2c(c1)nc(-c1ccccc1)c1cc([N+](=O)[O-])ccc12,train,5,0,1,238579
pos,POS-C040101,O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1,train,13,0,1,460888
pos,POS-C040102,O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCNCC1,train,8,0,1,448225
pos,POS-C040104,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(OC(F)(F)F)cc1)C2,train,16,0,1,57680
pos,POS-C040105,O=[N+]([O-])c1cncn1CCN1CCOCC1,train,10,0,1,502506
pos,POS-C040106,O=[N+]([O-])c1nccn1CC(O)CN1CCCCC1,train,5,0,1,18556
pos,POS-C040107,O=c1[nH][nH]c2cc(F)ccc12,train,5,0,1,432482
pos,POS-C040109,O=c1[nH]c(-c2ccnc(-n3cccn3)c2)nc2cc(-c3ccc(F)cc3)sc12,train,5,0,1,273518
pos,POS-C040110,O=c1[nH]c(-c2ncccn2)nc2cc(-c3ccc(Cl)cc3Cl)sc12,train,5,0,1,521445
pos,POS-C040111,O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,train,5,0,1,2916
pos,POS-C040112,O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,train,5,0,1,471823
pos,POS-C040114,O=c1[nH]c(C2CC2)nc2c1CN(c1ccc(C(F)(F)F)cn1)C2,train,5,0,1,85776
pos,POS-C040116,O=c1[nH]c(CN2CCOCC2)nc2sc3c(c12)CCCC3,train,8,0,1,103004
pos,POS-C040117,O=c1[nH]c(CS(=O)(=O)c2ccc(Cl)cc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3,train,8,0,1,348851
pos,POS-C040118,O=c1[nH]c(CSC2CCC(O)CC2)nc2cc(OCC3CC3)cc(F)c12,train,5,0,1,261522
pos,POS-C040119,O=c1[nH]c(Cc2ccc(Cl)cc2)nc2sc3c(c12)CCC3,train,5,0,1,118654
pos,POS-C040120,O=c1[nH]c(Cc2cccc3c2OCO3)nc2cc(Cl)ccc12,train,5,0,1,116342
pos,POS-C040121,O=c1[nH]c(Cc2ccccc2)nc2scc(-c3ccccc3)c12,train,8,0,1,532514
pos,POS-C040122,O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1,train,5,0,1,131715
pos,POS-C040124,O=c1[nH]c(N2CCC3(CCCOC3)C2)nc2[nH]ncc12,train,7,0,1,47410
pos,POS-C040126,O=c1[nH]c(NC2CCCCC2)nc2sc3c(c12)CCCC3,train,5,0,1,146161
pos,POS-C040127,O=c1[nH]c(NC2CCCCC2)nc2scc(-c3ccccc3)c12,train,13,0,2,214110
pos,POS-C040128,O=c1[nH]c(SCCOc2ccc(Cl)cc2)nc(O)c1Cc1ccccc1,train,5,0,1,242863
pos,POS-C040129,O=c1[nH]c(SCc2ccccc2)nc2sc3c(c12)CCCC3,train,5,0,1,164997
pos,POS-C040130,O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2,train,5,0,1,547185
pos,POS-C040131,O=c1[nH]c2c(cnn2-c2ccccc2)c(O)c1-c1ccccc1,train,5,0,1,199216
pos,POS-C040132,O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O,train,16,0,1,63417
pos,POS-C040133,O=c1[nH]c2ccc(Br)cc2cc1Cc1ccccc1,train,5,0,1,116826
pos,POS-C040135,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4ccccc4OC(F)F)CC3)cc2[nH]1,train,5,0,1,209323
pos,POS-C040136,O=c1[nH]c2ccc(S(=O)(=O)N3CCN(c4cccnn4)CC3)cc2[nH]1,train,8,0,1,513415
pos,POS-C040137,O=c1[nH]c2ccc(S(=O)(=O)N3Cc4cnn(-c5ccccc5)c4C3)cc2[nH]1,train,5,0,1,202472
pos,POS-C040138,O=c1[nH]c2ccc(S(=O)(=O)NCc3nc(C4CCCO4)n[nH]3)cc2[nH]1,train,5,0,1,67562
pos,POS-C040139,O=c1[nH]c2ccccc2c(-c2cccc(O)c2)c1O,train,8,0,1,82987
pos,POS-C040141,O=c1[nH]c2ccccc2c(=O)n1CCSC1=NCCS1,train,10,0,1,40317
pos,POS-C040144,O=c1[nH]c2ccccc2n1C1CCN(CCn2cccn2)CC1,train,8,0,1,184225
pos,POS-C040146,O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,train,13,0,1,337123
pos,POS-C040148,O=c1[nH]c2ccccc2n1CCCSc1ccc(Cl)cc1,train,5,0,1,122618
pos,POS-C040149,O=c1[nH]c2ccccc2n1CCCSc1cccc2cccnc12,train,5,0,1,243846
pos,POS-C040150,O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1,train,24,0,1,284230
pos,POS-C040151,O=c1[nH]c2cccnc2n1C1CCCN(CC2CC2)C1,train,8,0,1,514478
pos,POS-C040152,O=c1[nH]c2nc(NCc3ccccc3Cl)ncc2c(=O)n1C1CCCC1,train,8,0,1,208975
pos,POS-C040154,O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12,train,26,0,1,69109
pos,POS-C040156,O=c1[nH]ccc2cc(OC3CCNCC3)ccc12,train,5,0,1,66379
pos,POS-C040157,O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)cc12,train,5,0,1,554586
pos,POS-C040159,O=c1[nH]cnc2c(N3CCC(c4ccc(F)c(F)c4)CC3)nccc12,train,8,0,1,203442
pos,POS-C040160,O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,train,13,0,1,524686
pos,POS-C040161,O=c1[nH]n2c(=O)c3c([nH]c2c1Cc1cccc(Br)c1)CCCC3,train,5,0,1,163174
pos,POS-C040163,O=c1[nH]nc(CC2CCNCC2)n1-c1cccs1,train,5,0,1,29861
pos,POS-C040165,O=c1[nH]nc(SCc2cccc(F)c2)n2nc(-c3ccc(F)cc3)cc12,train,5,0,1,198352
pos,POS-C040166,O=c1[nH]nc([C@H]2CCCN(Cc3ccccc3)C2)[nH]1,train,8,0,1,72015
pos,POS-C040169,O=c1[nH]oc2c1CCNC2,train,5,0,1,430589
pos,POS-C040170,O=c1c(-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,6,0,1,404894
pos,POS-C040172,O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12,train,5,0,1,81741
pos,POS-C040174,O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,train,8,0,1,551335
pos,POS-C040175,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,8,0,1,309484
pos,POS-C040176,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,16,0,1,309892
pos,POS-C040177,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,train,8,0,1,551205
pos,POS-C040178,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,8,0,1,551221
pos,POS-C040180,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,train,5,0,1,81610
pos,POS-C040181,O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,train,19,0,1,81403
pos,POS-C040182,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,train,8,0,1,309365
pos,POS-C040183,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,train,8,0,1,309928
pos,POS-C040184,O=c1c(-c2ccc(O)cc2)coc2cc(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)c12,train,8,0,1,551319
pos,POS-C040186,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,train,8,0,1,309388
pos,POS-C040187,O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,train,8,0,1,460652
pos,POS-C040189,O=c1c(-c2ccccc2)coc2cc(O)ccc12,train,5,0,1,81316
pos,POS-C040191,O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1,train,5,0,1,42618
pos,POS-C040193,O=c1c(Br)cc(-c2ccccn2)cn1-c1ccccc1,train,8,0,1,116153
pos,POS-C040194,O=c1c(C2OCC3(CO2)CC2C=CC3C2)coc2ccccc12,train,10,0,1,247704
pos,POS-C040195,O=c1c(CCCOCc2ccccc2)c(O)[nH]c2ccccc12,train,16,0,1,250619
pos,POS-C040196,O=c1c(Cl)c(Cl)cnn1-c1cc(Nc2c(F)cccc2F)ncn1,train,5,0,1,80103
pos,POS-C040197,O=c1c(Cl)c(N2CCCC2)cnn1-c1ccc(F)cc1F,train,8,0,1,57166
pos,POS-C040200,O=c1c(Cl)c(NCc2ccccn2)cnn1-c1cccc(Cl)n1,train,8,0,1,82085
pos,POS-C040202,O=c1c(N2CCN(CCc3ccccc3)CC2)nccn1C1CC1,train,8,0,1,264780
pos,POS-C040203,O=c1c(N2CCN(c3ccccc3Cl)CC2)nccn1C1CC1,train,8,0,1,468448
pos,POS-C040204,O=c1c(N=Nc2nccs2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,train,8,0,1,302685
pos,POS-C040205,O=c1c(NCc2ccccc2Cl)nccn1-c1ccc2c(c1)OCCO2,train,8,0,1,240923
pos,POS-C040207,O=c1c(O)c(-c2c(O)cccc2O)oc2cc(O)cc(O)c12,train,5,0,1,81900
pos,POS-C040208,O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,train,5,0,1,81880
pos,POS-C040210,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,train,5,0,1,81770
pos,POS-C040213,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,train,5,0,1,309585
pos,POS-C040214,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12,train,5,0,1,81595
pos,POS-C040215,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,8,0,1,486584
pos,POS-C040216,O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12,train,5,0,1,81454
pos,POS-C040217,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,5,0,1,309580
pos,POS-C040219,O=c1c(O)c(-c2ccccc2)oc2ccc(O)cc12,train,5,0,1,81519
pos,POS-C040220,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,8,0,1,393934
pos,POS-C040221,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,5,0,1,413043
pos,POS-C040222,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,train,5,0,1,495883
pos,POS-C040223,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,13,0,1,394150
pos,POS-C040224,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,5,0,1,278707
pos,POS-C040225,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,5,0,1,537801
pos,POS-C040227,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,5,0,1,537814
pos,POS-C040229,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,5,0,1,537835
pos,POS-C040230,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,8,0,1,377730
pos,POS-C040232,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,10,0,1,309528
pos,POS-C040233,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,8,0,1,413058
pos,POS-C040234,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,train,8,0,1,394198
pos,POS-C040235,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,8,0,1,486361
pos,POS-C040236,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,train,8,0,1,394079
pos,POS-C040237,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,8,0,1,394155
pos,POS-C040238,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,8,0,1,386625
pos,POS-C040239,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,5,0,1,394127
pos,POS-C040240,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,8,0,1,394071
pos,POS-C040241,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,train,8,0,1,413028
pos,POS-C040242,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,train,5,0,1,398955
pos,POS-C040243,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,5,0,1,410921
pos,POS-C040246,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,13,0,1,309533
pos,POS-C040247,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,8,0,1,486498
pos,POS-C040251,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,8,0,1,537806
pos,POS-C040253,O=c1c(SCc2ccccc2)cc(Cl)nn1-c1ccccc1,train,5,0,1,157465
pos,POS-C040254,O=c1c2[nH]c3ccc(F)cc3c2ncn1/N=C/c1ccc(Br)cc1,train,3,0,1,155605
pos,POS-C040257,O=c1c2[nH]c3ccccc3c2nc(SCc2ccccn2)n1-c1ccccc1F,train,8,0,1,328139
pos,POS-C040258,O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1/N=C/c1c(F)cccc1F,train,5,0,1,238534
pos,POS-C040259,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,5,0,1,247689
pos,POS-C040260,O=c1c2c([nH]n1-c1ccccn1)CCc1ccccc1-2,train,8,0,1,119289
pos,POS-C040262,O=c1c2c(c1=O)N(CCP(=O)(O)O)CCCN2,train,5,0,1,441629
pos,POS-C040264,O=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1ccc(C(F)(F)F)cc1)C2,train,5,0,1,119073
pos,POS-C040265,O=c1c2c3c(ccc2cc2n1CCc1cc4c(cc1-2)OCO4)OCO3,train,5,0,1,239048
pos,POS-C040266,O=c1c2c3c(sc2ncn1Cc1ccc(F)cc1)CCCC3,train,8,0,1,522248
pos,POS-C040267,O=c1c2c3c(sc2nnn1CCc1ccccc1)CCCC3,train,5,0,1,168584
pos,POS-C040268,O=c1c2cc(-c3ccccc3)nn2ccn1Cc1ccccc1F,train,5,0,1,239357
pos,POS-C040269,O=c1c2cc(-c3ccccc3)sc2ncn1N=Cc1ccco1,train,8,0,1,465495
pos,POS-C040270,O=c1c2cc(-c3cccs3)nn2ccn1CC1CCCOC1,train,5,0,1,517492
pos,POS-C040271,O=c1c2cc(F)c(F)cc2nc(SCc2nc(Cc3cccc(F)c3)no2)n1C1CC1,train,5,0,1,541184
pos,POS-C040272,O=c1c2cc(F)c(F)cc2ncn1CC1(O)CCCC1,train,5,0,1,60686
pos,POS-C040273,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,5,0,1,247661
pos,POS-C040276,O=c1c2cc(O)ccc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12,train,5,0,1,247633
pos,POS-C040277,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,5,0,1,247646
pos,POS-C040279,O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12,train,5,0,1,54449
pos,POS-C040280,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,8,0,1,379313
pos,POS-C040281,O=c1c2ccc(Cl)cc2ncn1CC1(O)CCCOC1,train,5,0,1,63003
pos,POS-C040282,O=c1c2ccc(F)cc2ncn1CC1CCN(C2CCCC2)CC1,train,8,0,1,535508
pos,POS-C040283,O=c1c2ccccc2[nH]c(=S)n1Cc1ccccc1Cl,train,5,0,1,82405
pos,POS-C040284,O=c1c2ccccc2[nH]c2ccccc12,train,8,0,1,55023
pos,POS-C040285,O=c1c2ccccc2[se]n1-c1ccccc1,train,5,0,1,508756
pos,POS-C040286,O=c1c2ccccc2c(CNS(=O)(=O)c2cccc(Cl)c2)nn1CCN1CCCC1,train,7,0,1,315158
pos,POS-C040287,O=c1c2ccccc2n2c(-c3ccc(Br)cc3)nnc2n1Cc1ccccc1,train,5,0,1,327984
pos,POS-C040289,O=c1c2ccccc2nc(/C=C/c2cccnc2)n1Cc1ccccc1,train,8,0,1,328711
pos,POS-C040290,O=c1c2ccccc2nc(Cc2ccccc2)n1-c1ccccc1Cl,train,7,0,1,485483
pos,POS-C040291,O=c1c2ccccc2nc(N2CCC3CCCCC3C2)n1CCO,train,8,0,1,266810
pos,POS-C040292,O=c1c2ccccc2nc(S)n1-c1cccc2ccccc12,train,5,0,1,198474
pos,POS-C040293,O=c1c2ccccc2nc(S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,train,8,0,1,397893
pos,POS-C040294,O=c1c2ccccc2nc2ccc(SCc3ccccc3)nn12,train,5,0,1,199311
pos,POS-C040295,O=c1c2ccccc2nc2n1CCC2O,train,8,0,1,503990
pos,POS-C040296,O=c1c2ccccc2nc2n1CC[C@@H]2O,train,8,0,1,504003
pos,POS-C040297,O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12,train,8,0,1,199148
pos,POS-C040298,O=c1c2ccccc2ncn1CC1CCN(CC2CCCO2)CC1,train,8,0,1,266964
pos,POS-C040301,O=c1c2ccccc2ncn1Cc1ccc(Br)cc1,train,5,0,1,81947
pos,POS-C040302,O=c1c2ccccc2ncn1Cc1nnc(-c2ccccc2)o1,train,8,0,1,157009
pos,POS-C040304,O=c1c2ccccc2oc2nc(-c3ccccc3F)n(CCc3ccccc3)c(=O)c12,train,8,0,1,550068
pos,POS-C040305,O=c1c2ccccc2oc2nc(-c3ccco3)n(-c3ccccc3)c(=O)c12,train,6,0,1,302472
pos,POS-C040306,O=c1c2cccn2c2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1,train,5,0,1,376959
pos,POS-C040307,O=c1c2cnc(N3CCOCC3)nc2ccn1CCc1c[nH]c2ccccc12,train,8,0,1,311632
pos,POS-C040309,O=c1c2cnccc2cc2n1CCc1c-2[nH]c2ccccc12,train,8,0,1,199162
pos,POS-C040314,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1csnn1,train,5,0,1,55783
pos,POS-C040316,O=c1c2cnn(CCO)c2ncn1Cc1cccc2ccccc12,train,5,0,1,204663
pos,POS-C040317,O=c1c2cnn(CCOc3ccccc3)c2ncn1Cc1ccon1,train,5,0,1,162810
pos,POS-C040320,O=c1c2ncccc2n(Cc2ccccc2F)c(=O)n1CCc1ccccc1,train,8,0,1,544548
pos,POS-C040322,O=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1cccnc1,train,5,0,1,460738
pos,POS-C040325,O=c1c2nnn(Cc3ccccc3)c2ncn1-c1ccccc1,train,8,0,1,465672
pos,POS-C040326,O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,train,11,0,2,509234
pos,POS-C040327,O=c1c2sccc2n(CC2CCC2)c(=O)n1Cc1ccccn1,train,8,0,1,167533
pos,POS-C040329,O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,train,6,0,1,81905
pos,POS-C040330,O=c1cc(-c2ccc(O)c(O)c2)c2c(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)cc(O)cc2o1,train,5,0,1,386604
pos,POS-C040331,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,8,0,1,386617
pos,POS-C040333,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,8,0,1,394063
pos,POS-C040334,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,8,0,1,486506
pos,POS-C040335,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,13,0,2,486348
pos,POS-C040336,O=c1cc(-c2ccc(O)c(O)c2)oc2c([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)cc(O)c12,train,5,0,1,386599
pos,POS-C040337,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,8,0,1,486522
pos,POS-C040338,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,8,0,1,486374
pos,POS-C040339,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,9,0,1,81775
pos,POS-C040340,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,train,5,0,1,81660
pos,POS-C040341,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,8,0,1,309641
pos,POS-C040342,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,8,0,1,486353
pos,POS-C040343,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,train,8,0,1,386609
pos,POS-C040344,O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12,train,5,0,1,81537
pos,POS-C040345,O=c1cc(-c2ccc(O)c(O)c2O)oc2ccccc12,train,5,0,1,81600
pos,POS-C040346,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,13,0,1,393609
pos,POS-C040348,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,16,0,1,393593
pos,POS-C040349,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,8,0,1,551356
pos,POS-C040350,O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,train,8,0,1,377702
pos,POS-C040351,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,8,0,1,551391
pos,POS-C040353,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,8,0,1,551399
pos,POS-C040354,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,2,0,1,551243
pos,POS-C040355,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,5,0,1,393452
pos,POS-C040356,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,8,0,1,309357
pos,POS-C040357,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,8,0,1,309944
pos,POS-C040358,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,8,0,1,393675
pos,POS-C040360,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12,train,5,0,1,81765
pos,POS-C040361,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,5,0,1,309352
pos,POS-C040362,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,8,0,1,551303
pos,POS-C040363,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,train,8,0,1,393807
pos,POS-C040364,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,5,0,1,81605
pos,POS-C040365,O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12,train,6,0,1,81448
pos,POS-C040367,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,8,0,1,393794
pos,POS-C040368,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,12,0,1,309373
pos,POS-C040369,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,8,0,1,551407
pos,POS-C040371,O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12,train,6,0,1,81442
pos,POS-C040373,O=c1cc(-c2ccc(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]3O)c2)oc2cc(O)cc(O)c12,train,5,0,1,393942
pos,POS-C040375,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,train,8,0,1,309434
pos,POS-C040376,O=c1cc(-c2ccc(Oc3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)cc2)oc2cc(O)cc(O)c12,train,4,0,1,404900
pos,POS-C040379,O=c1cc(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,train,8,0,1,199327
pos,POS-C040380,O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1,train,5,0,1,81437
pos,POS-C040381,O=c1cc(-c2ccccc2)c2cc(O)c(O)cc2o1,train,7,0,1,81530
pos,POS-C040382,O=c1cc(-c2ccccc2)oc(-c2ccccc2)c1Br,train,6,0,1,155882
pos,POS-C040383,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,5,0,1,552303
pos,POS-C040387,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,8,0,1,551213
pos,POS-C040388,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,8,0,1,551197
pos,POS-C040391,O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,train,6,0,1,81415
pos,POS-C040392,O=c1cc(-c2ccccc2)oc2cc(O)ccc12,train,6,0,1,81321
pos,POS-C040394,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)cc(O)c12,train,8,0,1,552411
pos,POS-C040395,O=c1cc(-c2ccccc2)oc2ccc(O)cc12,train,5,0,1,81299
pos,POS-C040396,O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,train,5,0,1,477550
pos,POS-C040397,O=c1cc(-c2ccccc2)oc2ccccc12,train,6,0,1,81293
pos,POS-C040398,O=c1cc(-c2ccccc2O)oc2ccc(O)cc12,train,6,0,1,81426
pos,POS-C040399,O=c1cc(-c2cccs2)nc([C@H]2CCCN(Cc3cn(-c4ncccn4)cn3)C2)[nH]1,train,5,0,1,311872
pos,POS-C040400,O=c1cc(-c2cccs2)oc2ccc(Br)cc12,train,11,0,2,54005
pos,POS-C040401,O=c1cc(-c2nc(-c3ccccc3)no2)cc(C2CC2)[nH]1,train,5,0,1,119318
pos,POS-C040403,O=c1cc(C2CC2)ncn1CC1CCN(CC2CCOCC2)CC1,train,8,0,1,271850
pos,POS-C040405,O=c1cc(C2CCN(C[C@@H](O)c3ccccc3)C2)[nH]c(=O)[nH]1,train,5,0,1,138419
pos,POS-C040406,O=c1cc(CCc2ccccc2)oc2c1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O,train,5,0,1,173631
pos,POS-C040407,O=c1cc(CCc2ccccc2)oc2ccccc12,train,8,0,1,160459
pos,POS-C040413,O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O,train,8,0,1,533336
pos,POS-C040414,O=c1cc(CSCc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1,train,5,0,1,506738
pos,POS-C040416,O=c1cc(CSc2nnnn2-c2ccccc2)nc2nc(-c3ccccc3)[nH]n12,train,5,0,1,239657
pos,POS-C040417,O=c1cc(Cl)[nH]nc1Cl,train,5,0,1,500170
pos,POS-C040419,O=c1cc(N2CC(Cn3cc(Cl)cn3)C2)nc2ccccn12,train,8,0,1,87087
pos,POS-C040421,O=c1cc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=O)n1C1CCCCC1,train,5,0,1,294396
pos,POS-C040423,O=c1cc(N2CCNCC2)oc2c(-c3ccccc3)cccc12,train,6,0,1,245972
pos,POS-C040424,O=c1cc(N2CCOC(c3ccccc3)C2)nc[nH]1,train,5,0,1,63973
pos,POS-C040425,O=c1cc(N2CCOCC2)nc2c3ccccc3ccn12,train,5,0,1,123983
pos,POS-C040427,O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12,train,4,0,1,373487
pos,POS-C040431,O=c1cc(O)[nH]c2nc(Nc3cccc(C(F)(F)F)c3)sc12,train,5,0,1,54287
pos,POS-C040432,O=c1cc(O)c(Cl)c[nH]1,train,10,0,1,427236
pos,POS-C040433,O=c1cc(O)c2c(=O)n(-c3ccccc3)c3c(c2o1)CCCCC3,train,5,0,1,244394
pos,POS-C040434,O=c1cc(O)c2ccc(O)cc2o1,train,5,0,1,559587
pos,POS-C040435,O=c1cc(O)cc(/C=C/c2ccc(O)c(O)c2)o1,train,5,0,1,506642
pos,POS-C040436,O=c1cc(Oc2c(Cl)cccc2Cl)c2ccccc2o1,train,4,0,1,115418
pos,POS-C040438,O=c1cc2c(nn1CC1CN(c3ccncc3Cl)C1)CCC2,train,5,0,1,129780
pos,POS-C040442,O=c1ccc(-c2ccccc2)nn1C1CCN(S(=O)(=O)N2CCOCC2)CC1,train,4,0,1,265702
pos,POS-C040444,O=c1ccc(-c2ccccc2)nn1CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,train,8,0,1,241296
pos,POS-C040446,O=c1ccc(-c2cccnc2)nn1CC1CN(C2CCCCC2O)C1,train,5,0,1,265228
pos,POS-C040447,O=c1ccc(-c2ccco2)nn1Cc1c(F)cccc1Cl,train,8,0,1,81011
pos,POS-C040448,O=c1ccc(-c2cccs2)nn1Cc1ccc(Cl)c(Cl)c1,train,6,0,1,80940
pos,POS-C040452,O=c1ccc(-c2noc(CCc3c[nH]c4ccccc34)n2)c[nH]1,train,8,0,1,160049
pos,POS-C040453,O=c1ccc(-n2cccn2)nn1CC1CCN(C2CCCC2)CC1,train,8,0,1,233658
pos,POS-C040454,O=c1ccc(-n2cccn2)nn1CC1CCN(c2nccc(C(F)(F)F)n2)CC1,train,5,0,1,209446
pos,POS-C040455,O=c1ccc(C2CC2)nn1C1CCC(Nc2ncc(Br)cn2)CC1,train,5,0,1,524345
pos,POS-C040456,O=c1ccc(C2CC2)nn1C1CCN(CC2CCOCC2)CC1,train,8,0,1,235915
pos,POS-C040457,O=c1ccc(C2CC2)nn1C1CCN(Cc2cccnc2)CC1,train,8,0,1,475589
pos,POS-C040458,O=c1ccc(C2CC2)nn1C1CCN(c2ncc(Cl)cn2)CC1,train,5,0,1,133524
pos,POS-C040459,O=c1ccc(C2CC2)nn1CC1CCN(C2CCCC2)CC1,train,8,0,1,531963
pos,POS-C040462,O=c1ccc(C2CC2)nn1CC1CN(CC2(O)CCCCC2)C1,train,8,0,1,235886
pos,POS-C040464,O=c1ccc2c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(OC3OC(CO)C(O)C(O)C3O)c2o1,train,5,0,1,322465
pos,POS-C040466,O=c1ccc2cc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,train,5,0,1,458089
pos,POS-C040468,O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc2o1,train,5,0,1,458071
pos,POS-C040469,O=c1ccc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc2[nH]1,train,5,0,1,211680
pos,POS-C040470,O=c1ccc2ccc(O)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1,train,5,0,1,458076
pos,POS-C040471,O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1,train,5,0,1,378075
pos,POS-C040473,O=c1ccc2ccc(O[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)cc2o1,train,4,0,1,293946
pos,POS-C040474,O=c1ccc2ccc(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)cc2o1,train,5,0,1,293936
pos,POS-C040476,O=c1ccc2ncc(=O)n3c2n1C[C@H]3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1,train,5,0,1,369054
pos,POS-C040478,O=c1cccc2n1CC1CC2CN(Cc2cccc(C(F)(F)F)c2)C1,train,8,0,1,478760
pos,POS-C040479,O=c1cccc2n1CC1CC2CN(Cc2cccs2)C1,train,8,0,1,135343
pos,POS-C040480,O=c1cccc2n1CC1CC2CN(c2cc(C3CCC3)ncn2)C1,train,6,0,1,259732
pos,POS-C040481,O=c1cccc2n1CC1CC2CN(c2ccnc(C3CC3)n2)C1,train,6,0,1,218353
pos,POS-C040482,O=c1cccc2n1CC1CC2CN(c2cnc3ccccc3n2)C1,train,8,0,1,246898
pos,POS-C040483,O=c1cccc2n1CC1CC2CN(c2nc3ccc(Cl)cc3o2)C1,train,5,0,1,203221
pos,POS-C040484,O=c1cccc2n1CC1CC2CN(c2nc3cnccc3s2)C1,train,7,0,1,165512
pos,POS-C040485,O=c1cccc2n1CC1CC2CN(c2ncnc3c2CCC3)C1,train,5,0,1,218398
pos,POS-C040486,O=c1cccc2n1CC1CC2CN(c2ncnc3ccsc23)C1,train,6,0,1,165545
pos,POS-C040487,O=c1cccc2n1C[C@@H]1CNC[C@H]2C1,train,13,0,1,504557
pos,POS-C040489,O=c1ccccn1CC1(O)CCN(Cc2ccccc2)CC1,train,8,0,1,224295
pos,POS-C040491,O=c1ccn(-c2ccccc2)nc1-c1nc(-c2ccncc2)no1,train,5,0,1,156241
pos,POS-C040492,O=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1,train,5,0,1,441647
pos,POS-C040493,O=c1ccn2c(n1)O[C@H]1[C@H](O)[C@@H](CO)O[C@H]12,train,5,0,1,439594
pos,POS-C040496,O=c1cnn(Cc2ccccc2)c(Cl)c1SCc1ccccc1,train,8,0,1,201447
pos,POS-C040497,O=c1n(-c2ccccc2)cc(-c2ccccc2)n1-c1ccccc1,train,7,0,1,303610
pos,POS-C040498,O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1,train,5,0,1,27938
pos,POS-C040499,O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,train,16,0,1,258123
pos,POS-C040500,O=c1n(CCOc2ccccc2)nc2ccc(S(=O)(=O)N3CCOCC3)cn12,train,5,0,1,219349
pos,POS-C040501,O=c1n(Cc2ccc(F)c(F)c2)nc2c(-n3ccnc3)nccn12,train,13,0,2,81103
pos,POS-C040502,O=c1nc(-c2ccccc2)[nH]c2nc(N3CCOCC3)ncc12,train,5,0,1,461946
pos,POS-C040503,O=c1nc(-c2ccccc2)cc(-c2ccc(Br)cc2)[nH]1,train,5,0,1,116161
pos,POS-C040505,O=c1nc(CN2CCNCC2)[nH]c2ccc(Cl)cc12,train,8,0,1,42957
pos,POS-C040506,O=c1nc(CS(=O)(=O)c2ccccc2)[nH]c2ccccc12,train,8,0,1,84094
pos,POS-C040507,O=c1nc(Cc2csc3ccc(Cl)cc23)[nH]c2ccccc12,train,12,0,2,155992
pos,POS-C040508,O=c1nc(N2CCC(CN3CCC(C(F)(F)F)CC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12,train,5,0,1,312650
pos,POS-C040510,O=c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)cn[nH]1,train,10,0,1,97445
pos,POS-C040511,O=c1nc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12,train,6,0,1,361860
pos,POS-C040513,O=c1nc(OCC2COCCO2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2,train,8,0,1,352536
pos,POS-C040514,O=c1nc(OC[C@@H]2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2,train,5,0,1,334154
pos,POS-C040515,O=c1nc(Oc2cnn(Cc3ccccc3)c2)[nH]c2cnccc12,train,5,0,1,158145
pos,POS-C040516,O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccccn1)CCC2,train,8,0,1,537359
pos,POS-C040517,O=c1nc(SCc2ccc(C(F)(F)F)cc2)c2c([nH]1)CCCC2,train,5,0,1,123221
pos,POS-C040518,O=c1nc(SCc2ccc(C(F)(F)F)cc2)c2c(n1CC1CCCO1)CCCC2,train,8,0,1,315235
pos,POS-C040519,O=c1nc(SCc2ccc(Cl)c(Cl)c2)nc2ccccn12,train,8,0,1,80446
pos,POS-C040520,O=c1nc(SCc2cccc(Cl)c2)[nH]c2ccccc12,train,8,0,1,82410
pos,POS-C040521,O=c1nc(SCc2cccc3nsnc23)[nH]c2ccccc12,train,13,0,1,455831
pos,POS-C040522,O=c1nc(SCc2ccccn2)nc2ccc(Cl)cn12,train,8,0,1,54789
pos,POS-C040524,O=c1nc(SCc2nc3ccccc3[nH]2)[nH]c2ccccc12,train,8,0,1,117705
pos,POS-C040525,O=c1nc(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)[nH]c2c1CCC2,train,6,0,1,328221
pos,POS-C040527,O=c1nc2c(-c3cccc(C(F)(F)F)c3)n[nH]n2c2ccccc12,train,4,0,1,155564
pos,POS-C040529,O=c1nc[nH]c2c([C@@H]3N[C@H](CO)[C@@H](O)[C@H]3O)c[nH]c12,train,5,0,1,448085
pos,POS-C040530,O=c1nc[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,train,15,0,1,2851
pos,POS-C040531,O=c1nc[nH]c2c1ncn2[C@H]1CC[C@@H](CO)O1,train,5,0,1,2808
pos,POS-C040532,O=c1nc[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,train,5,0,1,446912
pos,POS-C040533,O=c1nc[nH]c2ccccc12,train,5,0,1,437371
pos,POS-C040534,O=c1nc[nH]c2nc[nH]c12,train,8,0,1,427364
pos,POS-C040536,O=c1ncnc2[nH][nH]cc1-2,train,10,0,1,427359
pos,POS-C040537,O=c1ncnc2[nH]c(-c3ccccc3)c(-c3ccccc3)nc1-2,train,6,0,1,198497
pos,POS-C040539,O=c1oc2c(C3OCCCO3)c(O)ccc2c2c1CNCC2,train,5,0,1,132872
pos,POS-C040540,O=c1oc2c(c(O)c1Cc1ccccc1)-c1ccccc1CC2,train,8,0,1,275891
pos,POS-C040541,O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,train,5,0,1,115479
pos,POS-C040542,O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2,train,13,0,2,481463
pos,POS-C040543,O=c1oc2ccc(Br)cc2cc1-c1nc2ccccc2[nH]1,train,6,0,1,155479
pos,POS-C040545,O=c1oc2ccccc2c2c1nnn2CCCN1CCOCC1,train,8,0,1,135835
pos,POS-C040546,O=c1oc2cccnc2c(=O)n1Cc1cccc(C(F)(F)F)c1,train,5,0,1,460545
pos,POS-C040548,OB(O)c1ccc(Br)nc1,train,8,0,1,557166
pos,POS-C040549,OC(C1CCN(c2nc3ccccc3s2)CC1)C(F)(F)F,train,6,0,1,63387
pos,POS-C040550,OC(CC#CCN1CCCCC1)(c1ccccc1)c1ccccc1,train,8,0,1,340268
pos,POS-C040554,OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,train,16,0,1,272161
pos,POS-C040555,OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,train,16,0,1,543872
pos,POS-C040558,OC(CCNc1ncnc2ccc(Cl)cc12)c1ccsc1,train,13,0,2,86976
pos,POS-C040559,OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1,train,5,0,1,288715
pos,POS-C040560,OC(CN1CCCCCC1)CN(c1ccccc1)c1ccccc1,train,16,0,1,323976
pos,POS-C040561,OC(CN1CCN(Cc2ccccc2)CC1)c1ccc(F)cc1,train,8,0,1,261493
pos,POS-C040562,OC(CN1CCN(Cc2ccccc2F)CC1)C1CC1,train,8,0,1,150240
pos,POS-C040563,OC(CN1CCN(Cc2ccccc2F)CC1)c1ccco1,train,8,0,1,182630
pos,POS-C040564,OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1,train,24,0,1,494998
pos,POS-C040565,OC(CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21,train,5,0,1,254665
pos,POS-C040567,OC(CNCC1CCCO1)Cn1c2ccccc2c2ccccc21,train,8,0,1,292489
pos,POS-C040568,OC(CNCCc1c[nH]c2ccccc12)Cn1c2ccccc2c2ccccc21,train,8,0,1,376603
pos,POS-C040569,OC(CNCc1cc(Cl)c2c(c1)OCCO2)c1ccccc1F,train,5,0,1,166103
pos,POS-C040572,OC(CNc1ccc2nnc(C(F)(F)F)n2n1)c1ccccc1,train,5,0,1,57776
pos,POS-C040573,OC(CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21,train,7,0,1,485794
pos,POS-C040574,OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F,train,8,0,1,485321
pos,POS-C040575,OC(CNc1nc2ccccc2o1)c1ccc(-c2ccco2)s1,train,10,0,1,159655
pos,POS-C040576,OC(CNc1nc2cnccc2s1)(c1cccs1)C1CC1,train,8,0,1,91123
pos,POS-C040577,OC(CNc1ncc(Br)cn1)Cc1ccccc1,train,8,0,1,40917
pos,POS-C040580,OC(CNc1ncc(F)cn1)c1ccc(-c2cccs2)o1,train,4,0,1,57866
pos,POS-C040581,OC(CNc1ncc(F)cn1)c1ccc(C(F)(F)F)cc1,train,5,0,1,36935
pos,POS-C040582,OC(CNc1ncnc2ncccc12)(c1cccs1)C1CC1,train,8,0,1,128800
pos,POS-C040583,OC(CNc1ncnc2ncccc12)c1ccc2c(c1)CCO2,train,8,0,1,467006
pos,POS-C040584,OC(COCC1CC2CCC1C2)CN1CCc2ccccc2C1,train,15,0,1,300608
pos,POS-C040586,OC(COc1ccc(-c2ccccc2)cc1)CN1CCN(Cc2ccc3c(c2)OCO3)CC1,train,8,0,1,496949
pos,POS-C040589,OC(COc1ccc2c(c1)OCO2)CN1CCCC1,train,8,0,1,74747
pos,POS-C040590,OC(COc1ccc2cc[nH]c2c1)CN1CCC2(CCOCC2)CC1,train,8,0,1,298818
pos,POS-C040592,OC(COc1ccccc1)CN1CCN(c2nc(-c3cccnc3)nc3ccccc23)CC1,train,8,0,1,385866
pos,POS-C040594,OC(COc1ccccc1F)CN1CCCC(c2nnc3n2CCCCC3)C1,train,7,0,1,325028
pos,POS-C040595,OC(COc1ccccn1)Cn1c2ccccc2c2ccccc21,train,8,0,1,481873
pos,POS-C040596,OC(CSCc1ccon1)C(O)CSCc1ccon1,train,5,0,1,29591
pos,POS-C040597,OC(Cc1ccc2ccccc2n1)c1ccc(Cl)c(Cl)c1,train,5,0,1,465571
pos,POS-C040598,OC(Cc1ccncc1)C(Cl)(Cl)Cl,train,5,0,1,438217
pos,POS-C040601,OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1,train,13,0,1,550717
pos,POS-C040602,OC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F,train,8,0,1,384046
pos,POS-C040603,OC(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)[C@H]1CCCN1,train,16,0,2,375278
pos,POS-C040609,OC(c1ccccc1)c1cnn(Cc2noc(C3CC3)n2)c1,train,5,0,1,127898
pos,POS-C040610,OC(c1ccccc1)c1nc2ccccc2n1Cc1ccccc1,train,8,0,1,305331
pos,POS-C040611,OC(c1cccs1)(c1cccs1)C1CN2CCC1CC2,train,14,0,1,141071
pos,POS-C040612,OC(c1ncc[nH]1)C1CCN(c2cnc(-c3ccccc3)cn2)CC1,train,8,0,1,256898
pos,POS-C040613,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,train,5,0,1,382426
pos,POS-C040614,OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,train,16,0,1,541966
pos,POS-C040615,OC1(CCNc2c(F)cncc2Cl)CCOCC1,train,8,0,1,28858
pos,POS-C040616,OC1(CN2CCC(COc3noc4cccc(O[C@@H]5CCOC5)c34)CC2)CCOCC1,train,4,0,1,493321
pos,POS-C040618,OC1(CNc2ncnc3ccsc23)CCOc2ccccc21,train,16,0,2,124018
pos,POS-C040619,OC1(CNc2ncnc3sccc23)CCCCC1,train,8,0,1,47283
pos,POS-C040620,OC1(CNc2ncncc2Br)CCC1,train,8,0,1,440829
pos,POS-C040622,OC1(Cn2ccnn2)CCN(c2nc3c(F)cccc3o2)CC1,train,8,0,1,93098
pos,POS-C040623,OC1(c2cc3ccccc3nc2Cl)CCN(Cc2ccccc2)CC1,train,16,0,1,310100
pos,POS-C040624,OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,train,10,0,1,398174
pos,POS-C040625,OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1,train,8,0,1,538647
pos,POS-C040627,OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1,train,13,0,1,513846
pos,POS-C040630,OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1,train,8,0,1,218340
pos,POS-C040631,OC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1,train,8,0,1,315330
pos,POS-C040633,OC1CCC([C@@H](O)C[C@@H]2c3c(F)cccc3-c3cncn32)CC1,train,8,0,1,220554
pos,POS-C040635,OC1CCC([C@H](O)C[C@H]2c3c(F)cccc3-c3cncn32)CC1,train,8,0,1,220562
pos,POS-C040637,OC1CCCN(c2ncc(C(F)(F)F)s2)C1,train,8,0,1,439991
pos,POS-C040639,OC1CCN(C2CCN(c3ncc(Br)cn3)CC2)C1,train,5,0,1,49810
pos,POS-C040640,OC1CCN(Cc2cc(-c3ccccc3)on2)CC1,train,8,0,1,99065
pos,POS-C040641,OC1CCN(Cc2ccn(-c3ccccc3)n2)CC1,train,8,0,1,459039
pos,POS-C040642,OC1CN(CCCOCCc2ccc3sccc3c2)C1,train,5,0,1,463789
pos,POS-C040643,OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1,train,8,0,1,20680
pos,POS-C040645,OC1CN(c2nc3cc(Cl)cc(Cl)c3o2)CC1O,train,5,0,1,10155
pos,POS-C040646,OC1C[C@H]2CC[C@@H](C1)N2,train,5,0,1,558117
pos,POS-C040648,OC1c2ccccc2CC1n1cc(CN2CCOCC2)nn1,train,8,0,1,519304
pos,POS-C040650,OCC(CO)N[C@H]1C[C@](O)(CO)[C@@H](O)[C@H](O)[C@H]1O,train,16,0,1,447352
pos,POS-C040652,OCC(NCC(O)c1ccc(F)cc1Cl)C1CCCCC1,train,8,0,1,150108
pos,POS-C040653,OCC(O)CN1CCN(c2ccccc2)CC1,train,16,0,1,50956
pos,POS-C040655,OCC1(F)CCN(c2nc(-c3ccccn3)nc3scc(-c4ccccc4)c23)C1,train,8,0,1,330345
pos,POS-C040656,OCC12CO[C@H](c3ccc(F)cc3)N1[C@H](c1ccc(F)cc1)OC2,train,5,0,1,206073
pos,POS-C040657,OCC1=C[C@H](N[C@H]2C[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](O)[C@@H](O)[C@@H]1O,train,5,0,1,302248
pos,POS-C040658,OCC1CCCN(c2ccnc3cc(C(F)(F)F)ccc23)C1,train,8,0,1,130200
pos,POS-C040661,OCC1CCN(c2ccc3ccc(Br)cc3n2)CC1,train,11,0,1,94800
pos,POS-C040665,OCC1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C(O)C3)C(O)C1O,train,5,0,1,288569
pos,POS-C040666,OCCC1CN(C(=S)Nc2ccccc2)CCN1Cc1ccncc1,train,8,0,1,265866
pos,POS-C040667,OCCC1COCCN1Cc1ccn(-c2cccc(F)c2)n1,train,7,0,1,141906
pos,POS-C040669,OCCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1,train,11,0,2,141246
pos,POS-C040670,OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1,train,24,0,1,472582
pos,POS-C040672,OCCCc1nc2ccccc2n1Cc1cccc2ccccc12,train,8,0,1,308443
pos,POS-C040673,OCCCn1c(SCc2ccccc2)nnc1-c1cccnc1,train,8,0,1,172992
pos,POS-C040674,OCCN(CC#CCC(O)(c1ccccc1)c1ccccc1)CCO,train,8,0,1,320945
pos,POS-C040675,OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,train,4,0,1,494443
pos,POS-C040676,OCCN(CCc1nc2cc(Br)ccc2o1)C1CC1,train,5,0,1,454398
pos,POS-C040677,OCCN(Cc1nnnn1-c1ccccc1)C1CCCCC1,train,5,0,1,151309
pos,POS-C040678,OCCN1CCN(CC(O)c2ccc(C3CCCC3)cc2)CC1,train,8,0,1,272303
pos,POS-C040679,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,train,8,0,1,354473
pos,POS-C040680,OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1,train,16,0,1,338989
pos,POS-C040681,OCCN1CCN(CC/C=C2\c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,train,8,0,1,354481
pos,POS-C040682,OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,train,16,0,1,321286
pos,POS-C040683,OCCN1CCN(CCCc2c3c(cc4c2CCC4)CCC3)CC1,train,12,0,2,326597
pos,POS-C040685,OCCN1CCN(c2nc(-c3ccc(Cl)cc3)cs2)CC1,train,8,0,1,98470
pos,POS-C040688,OCCNCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,train,8,0,1,492530
pos,POS-C040691,OCCNc1nc(N2CCOCC2)c2cnn(-c3ccccc3)c2n1,train,6,0,1,181665
pos,POS-C040692,OCCNc1nc(NC2CCCC2)nc2c1cnn2-c1ccc(F)cc1,train,8,0,1,220709
pos,POS-C040693,OCCNc1nc(NCc2ccc3c(c2)OCO3)nc2c1cnn2-c1ccc(F)cc1,train,8,0,1,306863
pos,POS-C040694,OCCNc1nc(NCc2ccc3c(c2)OCO3)nc2nccnc12,train,8,0,1,128960
pos,POS-C040695,OCCNc1nc(Nc2ccccc2)nc2nccnc12,train,5,0,1,454003
pos,POS-C040701,OCCOCCN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,train,8,0,1,324022
pos,POS-C040702,OCCSc1cccc(-c2cc3c(c(SCCO)n2)CCC3)n1,train,8,0,1,179750
pos,POS-C040703,OCCn1c(SCc2ccccc2)nnc1-c1ccccc1,train,8,0,1,168542
pos,POS-C040704,OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1,train,7,0,1,246984
pos,POS-C040705,OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1,train,10,0,1,242280
pos,POS-C040707,OCCn1cc(Nc2ccnc(-c3ccccc3)n2)cn1,train,8,0,1,91234
pos,POS-C040709,OC[C@@H](O)CN1CCN(c2ccccc2)CC1,train,16,0,1,50948
pos,POS-C040712,OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1,train,8,0,1,63297
pos,POS-C040713,OC[C@@H]1C[C@@H](n2ccc3c(Cl)ncnc32)C[C@@H]1O,train,8,0,1,26260
pos,POS-C040714,OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,train,16,0,1,318264
pos,POS-C040715,OC[C@@H]1C[C@H](F)CN1Cc1csc(CCc2ccccc2)n1,train,6,0,1,182651
pos,POS-C040717,OC[C@H]1CN(Cc2ccccc2)C[C@@H](COCc2ccccc2)O1,train,8,0,1,295979
pos,POS-C040718,OC[C@H]1NCC[C@@H](O)[C@@H]1O,train,5,0,1,429070
pos,POS-C040719,OC[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,429126
pos,POS-C040720,OC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O,train,13,0,1,429136
pos,POS-C040721,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,train,15,0,1,33628
pos,POS-C040723,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,train,5,0,1,319016
pos,POS-C040725,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,train,10,0,2,496288
pos,POS-C040726,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,train,5,0,1,494173
pos,POS-C040729,OC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,460167
pos,POS-C040730,OC[C@H]1O[C@@H](n2cnc3c(NC4CCCCC4)ncnc32)[C@H](O)[C@@H]1O,train,15,0,1,151738
pos,POS-C040731,OC[C@H]1O[C@@H](n2cnc3c(NCCc4c[nH]c5ccccc45)ncnc32)[C@H](O)[C@@H]1O,train,15,0,1,288218
pos,POS-C040732,OC[C@H]1O[C@@H](n2cnc3c(NCCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O,train,5,0,1,475089
pos,POS-C040733,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccc(O)cc4)ncnc32)[C@H](O)[C@@H]1O,train,8,0,1,177571
pos,POS-C040738,OC[C@H]1O[C@@H](n2cnc3c2NC=NC[C@H]3O)C[C@@H]1O,train,5,0,1,17677
pos,POS-C040742,OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO,train,16,0,1,416847
pos,POS-C040743,OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO,train,4,0,1,421399
pos,POS-C040744,OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO,train,8,0,1,424202
pos,POS-C040747,OC[C@H]1O[C@H](Sc2ccc(Cl)c(Cl)c2)[C@H](O)[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@H]1O,train,5,0,1,275100
pos,POS-C040748,OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O,train,32,0,1,382579
pos,POS-C040750,OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1,train,5,0,1,241496
pos,POS-C040752,OCc1cccc(-c2cn(CCN3CCCCC3)nn2)n1,train,8,0,1,108997
pos,POS-C040753,OCc1ccnc(N2Cc3ccccc3OC3(CCOCC3)C2)n1,train,8,0,1,221051
pos,POS-C040754,OCc1cn(C2CCCCO2)nc1I,train,5,0,1,441603
pos,POS-C040755,OCc1cn(CCOc2c(Cl)cccc2Cl)nn1,train,5,0,1,504151
pos,POS-C040756,OCc1cn(Cc2ccc(-n3cccn3)cc2)nn1,train,5,0,1,40628
pos,POS-C040757,OCc1cnc(SCc2ccc(Cl)cc2Cl)n1Cc1ccc2c(c1)OCO2,train,8,0,1,240868
pos,POS-C040760,O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@H]1CCCCN1,train,16,0,1,164063
pos,POS-C040761,O[C@@H]1CCC[C@@H](N(Cc2ccccc2)Cc2ccccc2)C1,train,8,0,1,295805
pos,POS-C040762,O[C@@H]1CNC[C@H]1N1CCc2ccccc2C1,train,8,0,1,48718
pos,POS-C040764,O[C@@H]1C[C@H]2CN(CC3CCCC3)Cc3cccnc3N2C1,train,8,0,1,194158
pos,POS-C040765,O[C@@H]1[C@H](O)COC[C@H]1N1c2ccccc2Oc2ccccc21,train,5,0,1,467675
pos,POS-C040766,O[C@@](Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1,train,11,0,1,347656
pos,POS-C040767,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cc(C2CCC2)[nH]n1,train,8,0,1,194923
pos,POS-C040768,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cc2ccccn2n1,train,8,0,1,184280
pos,POS-C040770,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccc(OC2CC2)cc1,train,8,0,1,266784
pos,POS-C040771,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1cccc2cn[nH]c12,train,8,0,1,184246
pos,POS-C040772,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccccc1COC1CCCCC1,train,8,0,1,360565
pos,POS-C040775,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1nccc(-n2ccnc2)n1,train,8,0,1,518805
pos,POS-C040782,O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4,train,5,0,1,132735
pos,POS-C040784,Oc1c(C(c2ccc(Br)s2)N2CCCCCC2)sc2ncnn12,train,5,0,1,94917
pos,POS-C040786,Oc1c(CN2CCCC2)cc(COCc2ccccc2)c2cccnc12,train,8,0,1,337434
pos,POS-C040787,Oc1c(Cl)c2nc3ccccc3nc2c2ccccc12,train,4,0,1,155519
pos,POS-C040788,Oc1c(Cl)cc(Cl)c2cccnc12,train,11,0,1,443745
pos,POS-C040790,Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F,train,8,0,1,541312
pos,POS-C040791,Oc1c(I)cc(Cl)c2cccnc12,train,13,0,1,443777
pos,POS-C040792,Oc1c(I)cc(I)c2cccnc12,train,13,0,1,443989
pos,POS-C040793,Oc1cc(-c2nc(-c3ccccc3)[nH]c2-c2ccncc2)ccc1Cl,train,6,0,1,273968
pos,POS-C040794,Oc1cc(CSc2ncnc3nc[nH]c23)c2ccccc2n1,train,5,0,1,82937
pos,POS-C040795,Oc1cc(O)c2c(O)cc(O)cc2c1,train,5,0,1,8689
pos,POS-C040796,Oc1cc(O)c2c(c1)OC1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3C2C1O)OC(c1ccc(O)c(O)c1)C(O)C4,train,8,0,1,405222
pos,POS-C040799,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,8,0,1,422390
pos,POS-C040800,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2,train,10,0,1,88891
pos,POS-C040801,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,5,0,1,405362
pos,POS-C040803,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,8,0,1,405367
pos,POS-C040804,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,5,0,1,405331
pos,POS-C040805,Oc1cc(O)cc(/C=C/c2c(O)cccc2O)c1,train,5,0,1,58475
pos,POS-C040806,Oc1cc(O)cc(/C=C/c2ccnc3ccccc23)c1,train,5,0,1,158278
pos,POS-C040808,Oc1cc2c(cc1O)C(c1ccccc1)CNCC2,train,8,0,1,132461
pos,POS-C040809,Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2,train,5,0,1,254844
pos,POS-C040810,Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2,train,5,0,1,169398
pos,POS-C040811,Oc1cc2nc3ccccc3nc2c2ccccc12,train,5,0,1,116032
pos,POS-C040812,Oc1ccc(-c2cc(OC3CCCC3)c3ccccc3n2)cc1O,train,8,0,1,280823
pos,POS-C040814,Oc1ccc(-c2csc(=Nc3ccccc3)n2CCc2ccccc2)c(O)c1,train,8,0,1,349141
pos,POS-C040815,Oc1ccc(-c2csc(N3CCOCC3)n2)cc1,train,6,0,1,42160
pos,POS-C040816,Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,train,4,0,1,274090
pos,POS-C040817,Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1,train,15,0,1,54145
pos,POS-C040819,Oc1ccc(-c2nccc(-c3ccc(Cl)cc3)n2)cc1,train,5,0,1,116316
pos,POS-C040821,Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,train,12,0,1,125938
pos,POS-C040824,Oc1ccc(N2CCNCC2)cc1,train,13,0,1,4336
pos,POS-C040825,Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1,train,5,0,1,82338
pos,POS-C040826,Oc1ccc(Nc2nc(N3CCc4ccccc43)ncc2F)cc1,train,5,0,1,201894
pos,POS-C040827,Oc1ccc(OCc2ccccc2)cc1-c1cn[nH]c1-c1ccco1,train,5,0,1,537261
pos,POS-C040828,Oc1ccc(Sc2ccc3nnc(-c4ccccc4)n3n2)cc1,train,5,0,1,157041
pos,POS-C040830,Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1,train,11,0,1,553030
pos,POS-C040832,Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314,train,8,0,1,385037
pos,POS-C040833,Oc1ccc2ccccc2c1N=Nc1ccccc1,train,8,0,1,117493
pos,POS-C040834,Oc1ccc2ccccc2c1N=Nc1nccs1,train,8,0,1,54992
pos,POS-C040837,Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1,train,6,0,1,422103
pos,POS-C040838,Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1,train,8,0,1,242124
pos,POS-C040839,Oc1cccc(-c2nc3cnc(Br)cn3c2Nc2ccc3c(c2)OCO3)c1,train,5,0,1,238812
pos,POS-C040840,Oc1cccc(CNc2ncnc3nc[nH]c23)c1,train,5,0,1,22815
pos,POS-C040841,Oc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1,train,5,0,1,253914
pos,POS-C040843,Oc1cccc2cccnc12,train,5,0,1,444809
pos,POS-C040846,Oc1ccccc1C1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)O1,train,5,0,1,304506
pos,POS-C040847,Oc1ccccc1C1=N[C@H]2c3ccccc3C[C@H]2O1,train,8,0,1,119673
pos,POS-C040848,Oc1ccccc1N=Cc1c(O)ccc2ccccc12,train,5,0,1,158273
pos,POS-C040849,Oc1ccccc1NCc1ccccn1,train,15,0,1,505416
pos,POS-C040850,Oc1cccnc1Nc1ncc(C(F)(F)F)cc1Br,train,8,0,1,19536
pos,POS-C040852,S=C(NCC1(c2ccccc2)CCOCC1)Nc1ccccc1,train,8,0,1,259528
pos,POS-C040855,S=C(NCCc1ccccn1)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,58724
pos,POS-C040856,S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1,train,8,0,1,350209
pos,POS-C040857,S=C(NCc1ccc2c(c1)OCO2)Nc1ccc(Cl)cc1,train,5,0,1,85229
pos,POS-C040859,S=C(NCc1ccccc1)NNc1nc(N2CCCC2)nc(N2CCCC2)n1,train,8,0,1,269663
pos,POS-C040860,S=C(NCc1ccccc1)Nc1ccc(-c2ccccc2)cc1,train,5,0,1,278124
pos,POS-C040861,S=C(NCc1ccco1)Nc1ccc(-c2ccccc2)cc1,train,5,0,1,527921
pos,POS-C040862,S=C(NCc1ccncc1)Nc1ccc(Cl)cc1Cl,train,8,0,1,506698
pos,POS-C040863,S=C(Nc1ccccc1)Nc1ccccc1Br,train,5,0,1,451089
pos,POS-C040865,S=C1NCN(CCc2ccccc2)CN1C1CCCCC1,train,5,0,1,194885
pos,POS-C040867,S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,train,5,0,1,171866
pos,POS-C040869,S=c1[nH]cc(-c2ccccc2)n1-c1cccc(Cl)c1,train,8,0,1,82439
pos,POS-C040870,S=c1[nH]cc(-c2ccccc2)n1Cc1ccco1,train,5,0,1,509099
pos,POS-C040872,S=c1[nH]nc(-c2ccncc2)n1/N=C/c1ccccc1Cl,train,10,0,1,55297
pos,POS-C040874,S=c1nc(-c2ccc(Br)cc2)oc2c1CCCC2,train,4,0,1,508966
pos,POS-C040875,S=c1nc(-c2ccccc2)n(Cc2ccco2)c2c1CCCC2,train,8,0,1,478495
pos,POS-C040876,SC(=NCCc1ccccn1)Nc1ccc(Br)cn1,train,5,0,1,507156
pos,POS-C040877,SC(=NCc1cccnc1)Nc1ccc(Cl)c(Cl)c1,train,8,0,1,506706
pos,POS-C040879,[N-]=[N+]=NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)NCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,train,4,0,1,417063
pos,POS-C040881,[N-]=[N+]=NCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,train,5,0,1,53226
pos,POS-C040882,[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](F)[C@@H]1O,train,13,0,1,440078
pos,POS-C040883,[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O,train,5,0,1,441500
pos,POS-C040884,[N-]=[N+]=N[C@]1(CO)O[C@@H](n2ccc(N)nc2=O)[C@H](O)[C@@H]1O,train,5,0,1,441505
pos,POS-C040885,[N-]=[N+]=N[C@]1(CO)O[C@@H]2[C@@H](Oc3nc(=O)ccn32)[C@@H]1O,train,5,0,1,446443
pos,POS-C040886,[N-]=[N+]=Nc1ccc(C[C@H](N)C(=O)O)cc1,train,10,0,1,439643
pos,POS-C040887,[N-]=[N+]=Nc1ccccc1COC(=O)NCCCC[C@H](N)C(=O)O,train,5,0,1,74281
pos,POS-C040888,[O-][S+]1c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21,train,8,0,1,319997
pos,POS-C040889,[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2[C@@H](Nc2ncnc3cccnc23)C(F)(F)F)c1,train,23,0,1,491434
pos,POS-C040892,c1c(CN2CCC(NC3CCOCC3)CC2)nnn1C1CCCC1,train,8,0,1,237994
pos,POS-C040893,c1c(OCC2CCN(Cc3nc4c(s3)CCC4)CC2)nnc2c1CCC2,train,5,0,1,297123
pos,POS-C040894,c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1,train,5,0,1,374615
pos,POS-C040895,c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1,train,10,0,1,366564
pos,POS-C040896,c1cc(-c2csc(N3CCOCC3)n2)cc(-n2cnnn2)c1,train,5,0,1,62229
pos,POS-C040897,c1cc(-c2csc(Nc3ccc4c(c3)OCO4)n2)co1,train,8,0,1,55636
pos,POS-C040900,c1cc(-c2nc3ccc(-c4ccc5nc(-c6ccncc6)[nH]c5c4)cc3[nH]2)ccn1,train,5,0,1,361601
pos,POS-C040901,c1cc(-c2noc(-c3ccc4c(c3)OCO4)n2)cc(N2CCCC2)n1,train,7,0,1,204819
pos,POS-C040902,c1cc(-c2noc(C3CC3)n2)cc(-n2ccnc2)c1,train,8,0,1,58154
pos,POS-C040903,c1cc(-c2noc(C3CCCCC3)n2)cc(N2CCOCC2)n1,train,5,0,1,188035
pos,POS-C040904,c1cc(-c2noc(CN3CCN(Cc4nc(-c5ccsc5)no4)CC3)n2)cs1,train,8,0,1,212030
pos,POS-C040905,c1cc(-c2noc([C@H]3C[C@@H]3C3CC3)n2)c2cc[nH]c2c1,train,5,0,1,123888
pos,POS-C040906,c1cc(-c2noc([C@]34CCCC[C@H]3NCC4)n2)co1,train,8,0,1,68692
pos,POS-C040907,c1cc(-c2sc(-c3ccncc3)c(-c3ccncc3)c2-c2ccncc2)ccn1,train,8,0,1,361588
pos,POS-C040909,c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1,train,8,0,1,497576
pos,POS-C040911,c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,train,7,0,1,497646
pos,POS-C040913,c1cc(CNC(c2ncc[nH]2)C2CCCCC2)cc(N2CCCC2)n1,train,8,0,1,300301
pos,POS-C040914,c1cc(Cc2csc(Nc3ccc4c(c3)OCO4)n2)cs1,train,8,0,1,456032
pos,POS-C040915,c1cc(N2CCCCC2)ccc1-c1noc(-c2cc(C3CC3)on2)n1,train,8,0,1,253876
pos,POS-C040919,c1cc(NC2CCNCC2)nc(-c2cnc3ccccn23)c1,train,5,0,1,176721
pos,POS-C040920,c1cc(NCc2ccc(C3CCC3)nc2)cc(-c2ncn[nH]2)c1,train,5,0,1,214379
pos,POS-C040921,c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,train,16,0,2,485677
pos,POS-C040923,c1cc(Nc2nc3ccccc3[nH]2)cc(-c2nc3ccccc3[nH]2)c1,train,8,0,1,274900
pos,POS-C040925,c1cc(OCC2CCCN(c3ccc4nncn4n3)C2)ccn1,train,8,0,1,518333
pos,POS-C040926,c1cc(OCCN2CCCCC2)cc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1,train,5,0,1,338405
pos,POS-C040927,c1cc2c(N3CCNCC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1,train,8,0,1,358000
pos,POS-C040928,c1cc2c(NC3CCN(CC4CCCC4)CC3)ncnc2cn1,train,8,0,1,233479
pos,POS-C040930,c1cc2c(c(N3CCNCC3)c1)OCCO2,train,8,0,1,29244
pos,POS-C040931,c1cc2c(c3c1CC1c4cc5c(cc4CCN1C3)OCO5)OCO2,train,8,0,1,244444
pos,POS-C040932,c1cc2c(cc1-c1[nH]ncc1CNC1CC1)OCCO2,train,5,0,1,96134
pos,POS-C040933,c1cc2c(cc1-c1noc(CC3CCN(C4CCC4)CC3)n1)OCO2,train,8,0,1,262060
pos,POS-C040934,c1cc2c(cc1CC1NCCc3cc4c(cc31)OCO4)OCO2,train,8,0,1,208336
pos,POS-C040936,c1cc2c(cc1OC1CCCCO1)nnc1cc(OC3CCCCO3)ccc12,train,5,0,1,337663
pos,POS-C040937,c1cc2c(s1)CCOC21CCN(Cc2ccc3c(c2)OCCO3)CC1,train,8,0,1,291226
pos,POS-C040938,c1cc2c3c(c1)[C@H]1CCC[C@H]1CN3CCNC2,train,8,0,1,105635
pos,POS-C040939,c1cc2nc(c1)CN[C@@H]1CCCC[C@H]1NCCN[C@@H]1CCCC[C@H]1NC2,train,4,0,1,327369
pos,POS-C040940,c1cc2nsnc2cc1-c1csc(N2CCOCC2)n1,train,5,0,1,38899
pos,POS-C040941,c1cc2sc(N3CC(N4CC5CCCC5C4)C3)nc2cn1,train,8,0,1,144227
pos,POS-C040942,c1cc2sc(N3CCN(c4ncnc5c4CCC5)CC3)nc2cn1,train,8,0,1,173516
pos,POS-C040943,c1cc2sc(NC3CCN(C4CCOCC4)C3)nc2cn1,train,8,0,1,107088
pos,POS-C040944,c1cc2sc(NCC3(c4ccsc4)CCOCC3)nc2cn1,train,13,0,2,131547
pos,POS-C040945,c1ccc(-c2[nH]ncc2-c2ccnc3ccccc23)nc1,train,6,0,1,156984
pos,POS-C040946,c1ccc(-c2cc(-c3cccs3)cc(-c3ccccn3)n2)nc1,train,5,0,1,532370
pos,POS-C040947,c1ccc(-c2cc(-c3nn4cnnc4s3)c3ccccc3n2)cc1,train,8,0,1,198198
pos,POS-C040948,c1ccc(-c2cc(CCC3CCNCC3)c3ccccc3n2)cc1,train,5,0,1,337345
pos,POS-C040949,c1ccc(-c2cc(CN3CCOC4(CCCOC4)C3)[nH]n2)cc1,train,8,0,1,227414
pos,POS-C040950,c1ccc(-c2cc(N3CCC4(CCO4)CC3)n3ncnc3n2)cc1,train,6,0,1,214505
pos,POS-C040951,c1ccc(-c2cc(NCc3cccnc3)n3ncnc3n2)cc1,train,8,0,1,160278
pos,POS-C040953,c1ccc(-c2cc(SCCN3CCOCC3)n3ncnc3n2)cc1,train,16,0,2,177596
pos,POS-C040954,c1ccc(-c2ccc(-c3nn4c(-c5ccccc5)nnc4s3)o2)cc1,train,5,0,1,238778
pos,POS-C040955,c1ccc(-c2ccc(-n3nnnc3-c3c[nH]c4ccccc34)cc2)cc1,train,8,0,1,303053
pos,POS-C040956,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,train,13,0,1,329328
pos,POS-C040957,c1ccc(-c2ccc(CNCCCN3CCOCC3)cc2)cc1,train,8,0,1,484503
pos,POS-C040958,c1ccc(-c2ccc(CNCCNCc3ccc(-c4ccccn4)cc3)cc2)nc1,train,5,0,1,385339
pos,POS-C040960,c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1,train,8,0,1,361580
pos,POS-C040962,c1ccc(-c2cn(-c3cccc(N4CCCCC4)n3)nn2)cc1,train,5,0,1,214410
pos,POS-C040963,c1ccc(-c2cn3c4ccccc4nc3n2CCN2CCCCC2)cc1,train,8,0,1,337967
pos,POS-C040964,c1ccc(-c2cnc(NC3CCN(C4CC4)CC3)cn2)cc1,train,8,0,1,530904
pos,POS-C040965,c1ccc(-c2csc(CCNc3ccc4nnnn4n3)n2)cc1,train,8,0,1,512591
pos,POS-C040967,c1ccc(-c2n[nH]c(C3CCCN(Cc4ccco4)C3)n2)cc1,train,5,0,1,218377
pos,POS-C040968,c1ccc(-c2n[nH]nc2-c2noc(C3CC4(CC4)C3)n2)cc1,train,8,0,1,124688
pos,POS-C040969,c1ccc(-c2nc(-c3ccccn3)nc(-c3ccccn3)n2)nc1,train,8,0,1,198550
pos,POS-C040972,c1ccc(-c2nc(CCNc3ncnc4[nH]ncc34)co2)cc1,train,8,0,1,461619
pos,POS-C040973,c1ccc(-c2nc(COc3cccc(-n4cnnn4)c3)cs2)cc1,train,5,0,1,158214
pos,POS-C040976,c1ccc(-c2nc3cc(-c4noc(C5CCOC5)n4)ccc3o2)cc1,train,4,0,1,240339
pos,POS-C040978,c1ccc(-c2nc3nc4c(c(Nc5ccc6c(c5)OCO6)n3n2)CCCC4)cc1,train,6,0,1,489239
pos,POS-C040979,c1ccc(-c2nc3nccc(-c4ccc5c(c4)OCO5)n3n2)cc1,train,6,0,1,198503
pos,POS-C040980,c1ccc(-c2nc3nccc(-c4cccc5ccccc45)n3n2)cc1,train,7,0,1,302649
pos,POS-C040981,c1ccc(-c2ncc(CN3CCCC(n4cncn4)C3)o2)cc1,train,5,0,1,176812
pos,POS-C040982,c1ccc(-c2nccn2CCCNc2ncnc3ncccc23)cc1,train,13,0,2,247395
pos,POS-C040983,c1ccc(-c2nn(-c3ccccc3)cc2-n2nnc3ccccc32)cc1,train,6,0,1,303034
pos,POS-C040984,c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1,train,3,0,1,385892
pos,POS-C040985,c1ccc(-c2nn[nH]n2)c(Nc2cccc3c2CCCC3)c1,train,5,0,1,467570
pos,POS-C040987,c1ccc(-c2nnc(CSc3ncnc4nc[nH]c34)o2)cc1,train,8,0,1,55801
pos,POS-C040988,c1ccc(-c2nnc3n2CCCCC3C2CCOCC2)cc1,train,6,0,1,227276
pos,POS-C040989,c1ccc(-c2nnc3sc(CCCN4CCOCC4)nn23)cc1,train,8,0,1,140413
pos,POS-C040990,c1ccc(-c2nnc3sc(CCN4CCCCCC4)nn23)cc1,train,8,0,1,469757
pos,POS-C040991,c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1,train,13,0,2,533142
pos,POS-C040993,c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1,train,13,0,1,460743
pos,POS-C040994,c1ccc(-c2noc(N3CCN(c4ccccn4)CC3)n2)cc1,train,8,0,1,523306
pos,POS-C040995,c1ccc(-c2oc3ncnc(NC[C@@H]4CCCO4)c3c2-c2ccccc2)cc1,train,7,0,1,491722
pos,POS-C040996,c1ccc(-c2oncc2CN2CCN(c3ccccn3)CC2)cc1,train,8,0,1,253752
pos,POS-C040997,c1ccc(-n2c(SCCN3CCCC3)nnc2-c2ccco2)cc1,train,5,0,1,219550
pos,POS-C040998,c1ccc(-n2ccc(CNc3cnccn3)n2)cc1,train,8,0,1,59714
pos,POS-C040999,c1ccc(-n2ccnc2)c(CNC2CCOC3(CCCC3)C2)c1,train,8,0,1,266647
pos,POS-C041002,c1ccc(-n2ncnc2CN2CCOC3(CCOC3)C2)cc1,train,8,0,1,519259
pos,POS-C041003,c1ccc(-n2nnnc2Oc2cccc(CNC3CCCCCC3)c2)cc1,train,5,0,1,320477
pos,POS-C041004,c1ccc(-n2nnnc2SCCNCC2CCCCC2)cc1,train,8,0,1,464213
pos,POS-C041005,c1ccc(-n2nnnc2SCCNCc2ccc(OCc3cccs3)cc2)cc1,train,5,0,1,311801
pos,POS-C041006,c1ccc(-n2nnnc2SCCNCc2ccccn2)cc1,train,8,0,1,458021
pos,POS-C041008,c1ccc(C(=N/N=C2/N=Nc3ccccc32)c2ccccc2)cc1,train,5,0,1,274131
pos,POS-C041009,c1ccc(C(OC2CCNCC2)c2ccccn2)cc1,train,8,0,1,179634
pos,POS-C041011,c1ccc(C2(c3nc(-c4ccncn4)no3)CCNCC2)cc1,train,5,0,1,523107
pos,POS-C041012,c1ccc(C2=NN(c3ccccc3)C3c4ccccc4CC23)cc1,train,7,0,1,329341
pos,POS-C041015,c1ccc(C2=Nn3c(nnc3-c3nc4ccccc4s3)SC2)cc1,train,5,0,1,156266
pos,POS-C041016,c1ccc(C2CC2)c(OCC2=NCCN2)c1,train,8,0,1,451853
pos,POS-C041018,c1ccc(C2CN3CCSC3=N2)cc1,train,16,0,1,13560
pos,POS-C041019,c1ccc(CC2=NCCN2)cc1,train,14,0,1,2577
pos,POS-C041020,c1ccc(CC2CCN(c3nnnn3-c3ccccc3)CC2)cc1,train,8,0,1,534488
pos,POS-C041022,c1ccc(CCCN2CCN(c3cc(-n4cccn4)ncn3)CC2)cc1,train,8,0,1,293477
pos,POS-C041025,c1ccc(CCN2CCN(c3nc4cnccc4s3)CC2)cc1,train,5,0,1,219629
pos,POS-C041027,c1ccc(CCc2nc(-c3ccnc(N4CCOCC4)c3)no2)cc1,train,7,0,1,254060
pos,POS-C041028,c1ccc(CCc2nc3nccc(-c4ccc5c(c4)OCCCO5)n3n2)cc1,train,6,0,1,331847
pos,POS-C041029,c1ccc(CCc2nc3nccc(-c4ccsc4)n3n2)cc1,train,6,0,1,465954
pos,POS-C041031,c1ccc(CCc2nn3c(CN4CCCCC4)nnc3s2)cc1,train,8,0,1,469765
pos,POS-C041032,c1ccc(CCc2nn3c(Cc4ccccc4)nnc3s2)cc1,train,8,0,1,204972
pos,POS-C041033,c1ccc(CCc2nnc3sc(-c4cc5ccccc5o4)nn23)cc1,train,5,0,1,477742
pos,POS-C041034,c1ccc(CCc2nnc3sc(-c4cccs4)nn23)cc1,train,8,0,1,84421
pos,POS-C041035,c1ccc(CCn2c(-c3ccco3)nc3nc4ccccc4nc32)cc1,train,8,0,1,303737
pos,POS-C041036,c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,train,16,0,1,175144
pos,POS-C041038,c1ccc(CN2CC3(CCCN3)C2)cc1,train,5,0,1,508224
pos,POS-C041040,c1ccc(CN2CC3CN(c4nc5cnccc5s4)CC3C2)cc1,train,8,0,1,254345
pos,POS-C041041,c1ccc(CN2CC3CN(c4ncnc5[nH]ncc45)CC3C2)cc1,train,8,0,1,219644
pos,POS-C041042,c1ccc(CN2CCC(COc3ccc(C4CC4)nn3)CC2)nc1,train,5,0,1,264868
pos,POS-C041043,c1ccc(CN2CCC(Nc3ccc4nnnn4n3)CC2)cc1,train,8,0,1,140577
pos,POS-C041044,c1ccc(CN2CCC(Nc3ncnc4ccccc34)CC2)cc1,train,8,0,1,287475
pos,POS-C041049,c1ccc(CN2CCN(C3CCCSc4ccccc43)CC2)cc1,train,5,0,1,488330
pos,POS-C041050,c1ccc(CN2CCN(c3ccc(-n4cccn4)nn3)CC2)nc1,train,8,0,1,177786
pos,POS-C041051,c1ccc(CN2CCN(c3ccc4c(c3)Cc3ccccc3-4)CC2)cc1,train,5,0,1,365288
pos,POS-C041052,c1ccc(CN2CCN(c3nc(N4CCOCC4)c4nccnc4n3)CC2)cc1,train,8,0,1,320836
pos,POS-C041053,c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1,train,8,0,1,549948
pos,POS-C041054,c1ccc(CNc2c(-c3ccccc3)nc3ncccn23)cc1,train,8,0,1,241934
pos,POS-C041055,c1ccc(CNc2ccc(-c3nc4ncccc4o3)cc2)nc1,train,6,0,1,200507
pos,POS-C041056,c1ccc(CNc2nc(-c3ccc4nsnc4c3)cs2)cc1,train,16,0,2,117737
pos,POS-C041057,c1ccc(CNc2nc(-c3cccc(-n4cnnn4)c3)cs2)cc1,train,5,0,1,160436
pos,POS-C041058,c1ccc(CNc2nc(N3CCN(Cc4ccccc4)CC3)nc3nccnc23)cc1,train,8,0,1,366794
pos,POS-C041059,c1ccc(CNc2nc(N3CCOc4ccccc43)nc3c2CCCC3)cc1,train,6,0,1,353660
pos,POS-C041060,c1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1,train,8,0,1,331791
pos,POS-C041062,c1ccc(CNc2ncnc3scc(-c4cccs4)c23)nc1,train,8,0,1,117729
pos,POS-C041065,c1ccc(COc2ccc(-c3nc4ccccc4[nH]3)cc2)cc1,train,7,0,1,275440
pos,POS-C041066,c1ccc(COc2ccc(-c3noc(CN4CCCC4)n3)cc2)cc1,train,8,0,1,284986
pos,POS-C041067,c1ccc(COc2cccc(CNCC3CCNCC3)c2)cc1,train,8,0,1,484477
pos,POS-C041068,c1ccc(COc2cccc(CNCCCn3ccnc3)c2)cc1,train,8,0,1,289357
pos,POS-C041069,c1ccc(COc2cccc(CNCc3cccs3)c2)cc1,train,8,0,1,251154
pos,POS-C041070,c1ccc(COc2ccccc2CNC2CN3CCC2CC3)cc1,train,8,0,1,321557
pos,POS-C041071,c1ccc(CSc2ccc3nnc(-c4ccccc4)n3n2)cc1,train,5,0,1,200939
pos,POS-C041072,c1ccc(CSc2nnc(Cn3nnc4ccccc43)n2-c2ccccc2)cc1,train,8,0,1,329621
pos,POS-C041074,c1ccc(C[C@@H]2COC(C3(C4=N[C@H](Cc5ccccc5)CO4)CCCC3)=N2)cc1,train,8,0,1,378736
pos,POS-C041075,c1ccc(C[C@H]2COC(CC3=N[C@@H](Cc4ccccc4)CO3)=N2)cc1,train,6,0,1,313090
pos,POS-C041077,c1ccc(Cc2nc3ccccc3n2CCN2CCOCC2)cc1,train,8,0,1,289298
pos,POS-C041078,c1ccc(Cc2nn3c(Cn4cnc5ccccc54)nnc3s2)cc1,train,7,0,1,201040
pos,POS-C041080,c1ccc(Cc2nnc3n2N=C(c2cc4ccccc4o2)CS3)cc1,train,8,0,1,477755
pos,POS-C041081,c1ccc(Cc2nnc3sc(Cc4noc5ccccc45)nn23)cc1,train,8,0,1,199416
pos,POS-C041082,c1ccc(Cc2noc(-c3noc4c3CCCC4)n2)cc1,train,5,0,1,123956
pos,POS-C041083,c1ccc(Cn2c(-c3ccc(OC[C@H](C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1,train,5,0,1,419476
pos,POS-C041086,c1ccc(Cn2c(Sc3ncnc4c3sc3ncccc34)nnc2-c2ccncc2)cc1,train,8,0,1,347569
pos,POS-C041087,c1ccc(Cn2c3ccccc3n3c(Nc4ccccc4)nnc23)cc1,train,8,0,1,304418
pos,POS-C041088,c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,train,8,0,1,498030
pos,POS-C041090,c1ccc(Cn2nnc3c(N4CCCc5ccccc54)ncnc32)cc1,train,8,0,1,537766
pos,POS-C041091,c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1,train,7,0,1,198566
pos,POS-C041092,c1ccc(N2CC3CCN(Cc4ccc5c(c4)OCCO5)C3C2)nc1,train,8,0,1,289581
pos,POS-C041093,c1ccc(N2CC3CCN(Cc4ccnc5ccccc45)C3C2)nc1,train,8,0,1,313413
pos,POS-C041094,c1ccc(N2CC3CCN(Cc4csc(C5CC5)n4)C3C2)nc1,train,8,0,1,475729
pos,POS-C041095,c1ccc(N2CC3CCN(c4ccc5nccn5n4)C3C2)nc1,train,8,0,1,173080
pos,POS-C041098,c1ccc(N2CC3CCN(c4nccc5ccccc45)C3C2)nc1,train,8,0,1,282822
pos,POS-C041099,c1ccc(N2CC3CCN(c4nnc(C5CC5)s4)C3C2)nc1,train,8,0,1,140473
pos,POS-C041100,c1ccc(N2CC3CN(Cc4nnc5n4CCC5)CC3C2)cc1,train,8,0,1,228938
pos,POS-C041105,c1ccc(N2CCN(Cc3cccnc3N3CCCCC3)CC2)cc1,train,8,0,1,324093
pos,POS-C041106,c1ccc(N2CCN(Cc3csc4c3CCCC4)CC2)nc1,train,8,0,1,228901
pos,POS-C041107,c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1,train,5,0,1,176716
pos,POS-C041108,c1ccc(N2CCN(N=C3c4ccccc4-c4ccccc43)CC2)nc1,train,8,0,1,331804
pos,POS-C041109,c1ccc(N2CCN(c3c4c(nc5ncnn35)CCCC4)CC2)cc1,train,6,0,1,534933
pos,POS-C041110,c1ccc(N2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)cc1,train,5,0,1,484015
pos,POS-C041111,c1ccc(N2CCN(c3nc(N4CCOCC4)c4nccnc4n3)CC2)cc1,train,8,0,1,290880
pos,POS-C041112,c1ccc(N2N=C3N(c4ccccc4)C2N3c2ccccc2)cc1,train,5,0,1,275621
pos,POS-C041113,c1ccc(N=Nc2ccccc2)cc1,train,5,0,1,21933
pos,POS-C041115,c1ccc(NCC2CCN(c3nc4ccccc4n4nnnc34)C2)nc1,train,8,0,1,473317
pos,POS-C041116,c1ccc(NCc2ccc(CNc3ccccn3)cc2)nc1,train,15,0,1,211277
pos,POS-C041117,c1ccc(NCc2ccnc(N3CCCCC3)c2)nc1,train,8,0,1,143197
pos,POS-C041120,c1ccc(Nc2nc(Cc3ccsc3)cs2)nc1,train,13,0,2,37245
pos,POS-C041121,c1ccc(Nc2nc(NCc3ccco3)nc3nccnc23)cc1,train,5,0,1,160325
pos,POS-C041123,c1ccc(Nc2nc3ccccc3n2CCOc2ccccc2)cc1,train,7,0,1,306923
pos,POS-C041125,c1ccc(OC2CC2)c(Cn2cc(CN3CCOCC3)nn2)c1,train,8,0,1,187701
pos,POS-C041127,c1ccc(OCC2CCN(c3ncnc4sccc34)C2)nc1,train,8,0,1,128808
pos,POS-C041129,c1ccc(OCCNCc2ccc(OCc3cccs3)cc2)nc1,train,8,0,1,534037
pos,POS-C041130,c1ccc(OCCNCc2cccc(Oc3ncccn3)c2)nc1,train,8,0,1,473165
pos,POS-C041131,c1ccc(OCCSc2nnc3sc4ccccc4n23)cc1,train,8,0,1,119461
pos,POS-C041132,c1ccc(OCCn2c(CN3CCCCC3)nc3ccccc32)cc1,train,8,0,1,319850
pos,POS-C041134,c1ccc(OCc2nn3c(-c4cccs4)nnc3s2)cc1,train,8,0,1,55764
pos,POS-C041136,c1ccc(Oc2cccc(CN3CC(Cn4cncn4)C3)c2)nc1,train,5,0,1,214615
pos,POS-C041137,c1ccc(Oc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1,train,8,0,1,176830
pos,POS-C041138,c1ccc(SCCOCCN2CCc3ccccc3C2)cc1,train,8,0,1,263584
pos,POS-C041139,c1ccc(SCc2nnc3sc(-c4ccco4)nn23)cc1,train,8,0,1,55756
pos,POS-C041140,c1ccc(SCc2nnc3sc(-c4cnccn4)nn23)cc1,train,5,0,1,55809
pos,POS-C041142,c1ccc([C@@H]2COC(C3(C4=N[C@H](c5ccccc5)CO4)CCCC3)=N2)cc1,train,13,0,1,353392
pos,POS-C041143,c1ccc([C@@H]2C[C@H]2NC2CCNCC2)cc1,train,5,0,1,75246
pos,POS-C041145,c1ccc([C@H]2COC(CC3=N[C@@H](c4ccccc4)CO3)=N2)cc1,train,5,0,1,246026
pos,POS-C041146,c1ccc([C@H]2COC(c3cccc(C4=N[C@@H](c5ccccc5)CO4)n3)=N2)cc1,train,5,0,1,348598
pos,POS-C041147,c1ccc([C@H]2N=C(c3ccc4cccnc4n3)O[C@@H]2c2ccccc2)cc1,train,13,0,1,347928
pos,POS-C041148,c1ccc2[nH]c(-c3cscn3)nc2c1,train,10,0,1,7130
pos,POS-C041149,c1ccc2[nH]c(-c3nn4c(CN5CCCCC5)nnc4s3)cc2c1,train,5,0,1,173511
pos,POS-C041150,c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1,train,13,0,1,363339
pos,POS-C041151,c1ccc2[nH]c(CSc3n[nH]c4nc5ccccc5n34)nc2c1,train,8,0,1,117792
pos,POS-C041153,c1ccc2[nH]c(N3CCC(COc4ccc(C5CC5)nn4)CC3)nc2c1,train,6,0,1,290342
pos,POS-C041154,c1ccc2[nH]c(SCc3cn4ccsc4n3)nc2c1,train,13,0,1,36250
pos,POS-C041155,c1ccc2[nH]cnc2c1,train,5,0,1,432829
pos,POS-C041156,c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1,train,7,0,1,374620
pos,POS-C041157,c1ccc2c(-c3nc(C4CCOCC4)cs3)n[nH]c2c1,train,8,0,1,91006
pos,POS-C041158,c1ccc2c(-c3nccs3)c[nH]c2c1,train,5,0,1,20240
pos,POS-C041159,c1ccc2c(-c3nn4c(C5CCCCC5)nnc4s3)c[nH]c2c1,train,13,0,1,169294
pos,POS-C041160,c1ccc2c(-c3nn4c(CN5CCOCC5)nnc4s3)c[nH]c2c1,train,5,0,1,517024
pos,POS-C041161,c1ccc2c(-c3nnc(C4CC4)o3)nnc(NC3CCCCC3)c2c1,train,13,0,1,256916
pos,POS-C041162,c1ccc2c(-c3noc(C4CCOC4)n3)n[nH]c2c1,train,5,0,1,38820
pos,POS-C041163,c1ccc2c(CC3=NCCN3)cccc2c1,train,16,0,1,61427
pos,POS-C041165,c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1,train,7,0,1,308879
pos,POS-C041166,c1ccc2c(CNCCc3c[nH]c4ccccc34)cccc2c1,train,8,0,1,308416
pos,POS-C041167,c1ccc2c(CSc3ncnc4nc[nH]c34)cccc2c1,train,8,0,1,117721
pos,POS-C041168,c1ccc2c(N3CCC(COc4cnccn4)CC3)ccnc2c1,train,8,0,1,253688
pos,POS-C041169,c1ccc2c(N3CCCC(COc4ccncc4)C3)ncnc2c1,train,8,0,1,253760
pos,POS-C041171,c1ccc2c(N3CCN(c4ccc(C5CC5)nn4)CC3)ccnc2c1,train,8,0,1,285166
pos,POS-C041172,c1ccc2c(N3CCN(c4ccnc(C5CC5)n4)CC3)nsc2c1,train,5,0,1,529814
pos,POS-C041173,c1ccc2c(N3CCN(c4nccn5nccc45)CC3)nsc2c1,train,8,0,1,165732
pos,POS-C041181,c1ccc2c(c1)CCCC2Nc1ncnc2c1ncn2C1CC1,train,8,0,1,214423
pos,POS-C041183,c1ccc2c(c1)CCN(c1nc3cc4c(cc3s1)OCO4)C2,train,7,0,1,465849
pos,POS-C041184,c1ccc2c(c1)CSc1ccccc1C2CNC1=NCCN1,train,5,0,1,529717
pos,POS-C041185,c1ccc2c(c1)C[C@H]1NCCc3cc4c(c-2c31)OCO4,train,5,0,1,162986
pos,POS-C041186,c1ccc2c(c1)C[C@H]1OC(C3(C4=N[C@H]5c6ccccc6C[C@H]5O4)CC3)=N[C@@H]21,train,13,0,1,349123
pos,POS-C041187,c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2,train,5,0,1,171871
pos,POS-C041188,c1ccc2c(c1)N=C(NNC1=Nc3ccccc3SC1)CS2,train,8,0,1,121756
pos,POS-C041189,c1ccc2c(c1)OCC(CN1CCCCC1)O2,train,8,0,1,74567
pos,POS-C041190,c1ccc2c(c1)OCC(Cc1noc([C@@H]3C[C@H]4CC[C@@H]3O4)n1)O2,train,5,0,1,171593
pos,POS-C041191,c1ccc2c(c1)OCC(c1nn3c(C4CCCCC4)nnc3s1)O2,train,8,0,1,172374
pos,POS-C041193,c1ccc2c(c1)OCC(c1nn3c(Cn4nnc5ccccc54)nnc3s1)O2,train,8,0,1,199434
pos,POS-C041194,c1ccc2c(c1)OCC(c1noc(CC3CCNCC3)n1)O2,train,8,0,1,138473
pos,POS-C041195,c1ccc2c(c1)OCCC2c1nc(-c2ccc3nc[nH]c3c2)no1,train,5,0,1,200550
pos,POS-C041196,c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,train,16,0,1,287403
pos,POS-C041198,c1ccc2c(c1)[nH]c1nc(SCCN3CCOCC3)nnc12,train,8,0,1,97606
pos,POS-C041199,c1ccc2c(c1)ccc1nnc(SCCN3CCOCC3)n12,train,8,0,1,518153
pos,POS-C041200,c1ccc2c(c1)nc1[nH]nc(SCCSc3n[nH]c4nc5ccccc5n34)n12,train,4,0,1,201058
pos,POS-C041201,c1ccc2c(c1)ncn2C1CN(Cc2ccc3c(c2)OCCO3)C1,train,8,0,1,249287
pos,POS-C041202,c1ccc2c(c1)ncn2C1CN(c2cc(C3CCC3)ncn2)C1,train,8,0,1,214444
pos,POS-C041203,c1ccc2c(c1)ncn2C1CN(c2ncnc3cnccc23)C1,train,5,0,1,160294
pos,POS-C041204,c1ccc2c(c1)ncn2CC1CCCN1c1cc(N2CCCCC2)ncn1,train,8,0,1,322222
pos,POS-C041205,c1ccc2c(c1)ncn2CCc1noc(C2CCC2)n1,train,8,0,1,94003
pos,POS-C041206,c1ccc2c3ccn4cc5c(cc4c-3nc2c1)CCCC5,train,8,0,1,241468
pos,POS-C041207,c1ccc2cc(CN3CCN(c4ccncn4)CC3)ccc2c1,train,8,0,1,253447
pos,POS-C041208,c1ccc2cc([C@]34CNC[C@H]3C4)ccc2c1,train,8,0,1,90340
pos,POS-C041209,c1ccc2cnccc2c1,train,8,0,1,444741
pos,POS-C041211,c1ccc2nc(CNCc3ccc4ccccc4n3)ccc2c1,train,8,0,1,481496
pos,POS-C041213,c1ccc2nc(N3CCC(N4CCNCC4)C3)cnc2c1,train,5,0,1,146216
pos,POS-C041214,c1ccc2nc(N3CCN(c4cc(C5CCC5)ncn4)CC3)cnc2c1,train,8,0,1,287992
pos,POS-C041215,c1ccc2nc(N3CCN(c4nsc5ccccc45)CC3)cnc2c1,train,8,0,1,533147
pos,POS-C041216,c1ccc2oc(-c3nn4c(CN5CCOCC5)nnc4s3)cc2c1,train,5,0,1,124756
pos,POS-C041217,c1ccc2oc(-c3nnc4sc(CN5CCCCCC5)nn34)cc2c1,train,8,0,1,215216
pos,POS-C041218,c1ccc2oc(C3CCCN(Cc4nnc5n4CCC5)C3)nc2c1,train,8,0,1,222074
pos,POS-C041219,c1ccc2oc(C3CCCN(c4ccc5nncn5n4)C3)nc2c1,train,6,0,1,467140
pos,POS-C041220,c1ccc2oc(C3CCCN(c4ccnc(C5CC5)n4)C3)nc2c1,train,6,0,1,253826
pos,POS-C041221,c1ccc2oc(C3CCCN(c4nc5ccccc5o4)C3)nc2c1,train,8,0,1,533064
pos,POS-C041222,c1ccc2oc(C3CCCN(c4nc5cnccc5s4)C3)nc2c1,train,8,0,1,204930
pos,POS-C041223,c1ccc2oc(C3CCCN(c4ncnc5c4CCC5)C3)nc2c1,train,4,0,1,253797
pos,POS-C041224,c1ccc2oc(N3CCC(COc4ccc(C5CC5)nn4)C3)nc2c1,train,8,0,1,253943
pos,POS-C041226,c1ccc2oc(N3CCN(Cc4cn5ccccc5n4)CC3)nc2c1,train,8,0,1,250135
pos,POS-C041228,c1ccc2oc(N3CCN(Cc4nnc5n4CCC5)CC3)nc2c1,train,5,0,1,525137
pos,POS-C041229,c1ccc2oc(N3CCN(c4nc5cnccc5s4)CC3)nc2c1,train,6,0,1,162859
pos,POS-C041230,c1ccc2oc(N3CCN(c4ncnc5c4CCCC5)CC3)nc2c1,train,8,0,1,257068
pos,POS-C041231,c1ccc2oc(N3CCN(c4nnc(C5CC5)s4)CC3)nc2c1,train,5,0,1,132180
pos,POS-C041232,c1ccc2sc(N3CCN(Cc4cc(C5CC5)on4)CC3)nc2c1,train,8,0,1,219526
pos,POS-C041236,c1cn(-c2cc(N3CCN(c4cc(C5CC5)ncn4)CC3)ncn2)cn1,train,8,0,1,219811
pos,POS-C041241,c1cnc(-c2ccnc(NC3CCC4CCCCC4C3)n2)cn1,train,8,0,1,228909
pos,POS-C041245,c1cnc(N2CC3CN(c4nc5ccccc5o4)CC3C2)nc1,train,8,0,1,523322
pos,POS-C041246,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,train,16,0,1,462766
pos,POS-C041247,c1cnc(N2CCN(c3cc(-n4ccnc4)ncn3)CC2)nc1,train,8,0,1,513428
pos,POS-C041248,c1cnc(N2CCN(c3nn4nnnc4c4ccccc34)CC2)nc1,train,8,0,1,124981
pos,POS-C041249,c1cnc(N2CCOCC2)c(CN2CCC(c3cnccn3)C2)c1,train,5,0,1,229013
pos,POS-C041250,c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1,train,5,0,1,128851
pos,POS-C041251,c1cnc(OCC2CCCN(C3Cc4ccccc4C3)C2)nc1,train,8,0,1,261839
pos,POS-C041252,c1cnc(OCC2CCCN(Cc3ccc4nccnc4c3)C2)cn1,train,8,0,1,257002
pos,POS-C041253,c1cnc(OCC2CCCN(c3ccnc(C4CC4)n3)C2)nc1,train,8,0,1,184447
pos,POS-C041254,c1cnc(OCC2CCCN(c3ncnc4ncccc34)C2)nc1,train,8,0,1,173227
pos,POS-C041255,c1cnc(OCC2CCCN(c3nnc(C4CC4)s3)C2)nc1,train,9,0,1,104303
pos,POS-C041256,c1cnc(OCC2CCN(c3cc(C4CCC4)ncn3)CC2)cn1,train,8,0,1,229125
pos,POS-C041257,c1cnc(OCC2CCN(c3ccc4ccccc4n3)CC2)nc1,train,8,0,1,253768
pos,POS-C041258,c1cnc(OCC2CCN(c3ccnc(C4CC4)n3)CC2)cn1,train,8,0,1,184394
pos,POS-C041259,c1cnc(OCC2CCN(c3ncnc4sc5c(c34)CCC5)CC2)cn1,train,5,0,1,257499
pos,POS-C041261,c1cnc2[nH]cc(Cc3nc(-c4ccnc(N5CCCC5)c4)no3)c2c1,train,8,0,1,247461
pos,POS-C041262,c1cnc2c(CN3CCCC(Cn4nccn4)C3)ccnc2n1,train,13,0,2,140536
pos,POS-C041263,c1cnc2c(N3CCCCC3)nc(NCc3ccc4c(c3)OCO4)nc2n1,train,5,0,1,254422
pos,POS-C041264,c1cnc2c(c1)CN(c1ncnc3sc4c(c13)CCCC4)CCO2,train,8,0,1,211787
pos,POS-C041265,c1cnc2c(c1)COC21CCNCC1,train,8,0,1,504570
pos,POS-C041266,c1cnc2c(c1)ccc1cccnc12,train,32,0,1,34775
pos,POS-C041267,c1cnc2cc3c(cc2n1)C1CNCC3C1,train,23,0,1,40234
pos,POS-C041268,c1cnc2nc(-c3ccc(NCc4ccc5c(c4)OCO5)cc3)oc2c1,train,6,0,1,274809
pos,POS-C041270,c1cnc2nc(C3CCN(Cc4cc(C5CC5)on4)CC3)ccc2c1,train,9,0,1,539464
pos,POS-C041272,c1cnc2nc(C3CCN(c4ccnc(C5CC5)n4)CC3)ccc2c1,train,5,0,1,285156
pos,POS-C041273,c1cnc2nc(C3CCN(c4nc5cnccc5s4)CC3)ccc2c1,train,8,0,1,533160
pos,POS-C041275,c1cnc2nc(C3CCN(c4nccn5nccc45)CC3)ccc2c1,train,10,0,1,247425
pos,POS-C041276,c1cnc2nc(C3CCN(c4nnc(C5CC5)s4)CC3)ccc2c1,train,13,0,1,529801
pos,POS-C041277,c1cnc2ncnc(NCC(c3ccsc3)N3CCOCC3)c2c1,train,8,0,1,177711
pos,POS-C041278,c1cnc2ncnc(NCC(c3ccsc3)n3cccn3)c2c1,train,8,0,1,121803
pos,POS-C041279,c1cncc(-c2ccc(SCc3cn4ccccc4n3)nn2)c1,train,16,0,2,158240
pos,POS-C041281,c1cncc(-c2cn3nc(N4CCOC5(CCCCC5)C4)sc3n2)c1,train,7,0,1,222412
pos,POS-C041282,c1cncc(-c2cn[nH]n2)c1,train,5,0,1,432905
pos,POS-C041283,c1cncc(-c2nc3c(c(N4CCc5cn[nH]c5C4)n2)CCC3)c1,train,6,0,1,211919
pos,POS-C041284,c1cncc(-c2nc3c(c(NCc4nc(C5CC5)no4)n2)CCC3)c1,train,8,0,1,211972
pos,POS-C041285,c1cncc(-c2nc3cc(NCc4cccs4)ccc3o2)c1,train,13,0,2,158091
pos,POS-C041286,c1cncc(C2=NCCC2)c1,train,6,0,1,439471
pos,POS-C041287,c1cncc(C2CCCCN2)c1,train,16,0,1,4312
pos,POS-C041289,c1cncc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6[nH]ccc6c5)nc43)CC2)c1,train,4,0,1,398929
pos,POS-C041290,c1cncc(CNc2ccc(-c3cn4ccccc4n3)cc2)c1,train,8,0,1,241895
pos,POS-C041291,c1cncc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)c1,train,8,0,1,241918
pos,POS-C041292,c1cncc(OC2CCN(Cc3n[nH]c4c3COCC4)C2)c1,train,8,0,1,519212
pos,POS-C041293,c1cncc(Oc2ccc(-c3noc(C4CCCN(c5cnccn5)C4)n3)cc2)c1,train,8,0,1,332056
pos,POS-C041294,c1cncc([C@@H]2CCCCN2)c1,train,8,0,1,4328
pos,POS-C041295,c1cncc([C@H]2C[C@@H]2Nc2ncnc3ccccc23)c1,train,5,0,1,121451
pos,POS-C041297,c1cnn(-c2cc(N3CCN(c4ccc5nncn5n4)CC3)ncn2)c1,train,13,0,2,126887
pos,POS-C041298,c1cnn(-c2cc(N3CCN(c4nccn5nccc45)CC3)ncn2)c1,train,8,0,1,169364
pos,POS-C041299,c1cnn(-c2cc(N3CCN(c4ncnc5[nH]ccc45)CC3)ncn2)c1,train,5,0,1,169372
pos,POS-C041300,c1cnn(-c2ccc(N3CCN(c4nccs4)CC3)nn2)c1,train,5,0,1,64730
pos,POS-C041302,c1coc(-c2ccc(N3CCN(c4nncs4)CC3)nn2)c1,train,8,0,1,62216
pos,POS-C041304,c1coc(-c2ncn[nH]2)c1,train,8,0,1,557565
pos,POS-C041306,c1coc(-c2nn3c(-c4ccco4)nnc3s2)c1,train,13,0,1,19503
pos,POS-C041307,c1coc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1,train,10,0,1,80809
pos,POS-C041308,c1coc(-c2nnc3sc(-c4ccc5ccccc5c4)nn23)c1,train,5,0,1,155781
pos,POS-C041312,c1coc(CNc2ncnc3nc[nH]c23)c1,train,5,0,1,447604
pos,POS-C041313,c1coc(Cn2ccnc2SCC2COc3ccccc3O2)c1,train,8,0,1,466612
pos,POS-C041317,c1csc(-c2nn3c(CN4CCCCCC4)nnc3s2)c1,train,8,0,1,510424
pos,POS-C041318,c1csc(-c2nnc3sc(-c4cc5ccccc5o4)nn23)c1,train,5,0,1,515462
pos,POS-C041320,c1csc(C2CCN(CCNc3ncnc4cnccc34)CC2)c1,train,8,0,1,222451
pos,POS-C041321,c1csc(C2CCN(c3ncnc4[nH]ccc34)CC2)n1,train,6,0,1,454267
pos,POS-C041323,c1csc(COc2ccc(CNCC3CCCO3)cc2)c1,train,5,0,1,185372
pos,POS-C041324,c1csc(COc2ccc(CNCCN3CCOCC3)cc2)c1,train,8,0,1,531408
pos,POS-C041325,c1nc(C2CC2)cc(N2CCC(N3CCc4sccc4C3)CC2)n1,train,8,0,1,265898
pos,POS-C041326,c1nc(C2CCC2)cc(N2CCN(c3ncnc4cc[nH]c34)CC2)n1,train,8,0,1,222490
pos,POS-C041327,c1nc(CCc2nc(-c3ccc4c(c3)OCO4)no2)cs1,train,5,0,1,56681
pos,POS-C041329,c1nc(N2CCC(CCN3CCOCC3)CC2)c2cn[nH]c2n1,train,8,0,1,521237
pos,POS-C041330,c1nc(N2CCC(c3nncn3C3CC3)CC2)c2ccsc2n1,train,5,0,1,462803
pos,POS-C041331,c1nc(N2CCCC2)cc(N2CCCC2c2ccc3c(c2)OCCO3)n1,train,7,0,1,293119
pos,POS-C041332,c1nc(NC2CCC(N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1,train,5,0,1,326527
pos,POS-C041335,c1nc(NC2CCN(C3CCOCC3)C2)cc(C2CCC2)n1,train,8,0,1,195783
pos,POS-C041336,c1nc(OCC2CCN(CC3CCOC3)CC2)cc(C2CC2)n1,train,8,0,1,235902
pos,POS-C041339,c1nc2c(c(NC3CCN(C4CCOCC4)C3)n1)CCCC2,train,7,0,1,195799
pos,POS-C041341,c1nc2n(n1)CC(NCc1ccc(C3CCC3)cc1)CC2,train,5,0,1,187355
pos,POS-C041343,c1ncc(-c2ccc(CN3CC(Cn4cncn4)C3)cc2)cn1,train,8,0,1,173088
pos,POS-C041346,c1nnc(N2CCC(COc3ccc(C4CC4)nn3)CC2)s1,train,9,0,1,104357
pos,POS-C041347,c1nnc(N2CCCCC2)c2c1Sc1c(cnnc1N1CCCCC1)S2,train,5,0,1,226494
pos,POS-C041348,c1sc(N2CCOCC2)nc1-c1nnc2n1CCCC2,train,6,0,1,47590
pos,POS-C000008,Brc1cc2ncnc(NCCN3CCOCC3)c2s1,val,8,1,1,27316
pos,POS-C000011,Brc1ccc(-c2ccnc3nc(-c4ccco4)nn23)s1,val,5,1,1,54000
pos,POS-C000015,Brc1ccc(-c2csc(N3CCCCCC3)n2)cc1,val,6,1,1,94891
pos,POS-C000030,Brc1ccc(CSc2ccc(-n3cccn3)nn2)cc1,val,5,1,1,55982
pos,POS-C000043,Brc1ccc2nc(N3CC(COc4cccnc4)C3)ncc2c1,val,8,1,1,160944
pos,POS-C000049,Brc1ccc2ncnc(NC3CCCCCC3)c2c1,val,8,1,1,98034
pos,POS-C000061,Brc1cnc(N2CC(n3cnc4ccccc43)C2)nc1,val,5,1,1,453362
pos,POS-C000062,Brc1cnc(N2CCC(c3ccsc3)CC2)nc1,val,5,1,1,507303
pos,POS-C000065,Brc1cnc(NCC(c2ccco2)c2ccco2)nc1,val,5,1,1,57004
pos,POS-C000067,Brc1cnc(NCc2cn(-c3ccncc3)nn2)nc1,val,5,1,1,21483
pos,POS-C000068,Brc1cnc(OC2(c3nccs3)COC2)nc1,val,10,1,1,7548
pos,POS-C000075,Brc1cnccc1OC1CCN(C2CCCC2)C1,val,8,1,1,72868
pos,POS-C000081,Brc1cnn(CC2CN(CC3COCCO3)C2)c1,val,5,1,1,450600
pos,POS-C000082,Brc1cnn(CC2CN(CCOc3ccccc3)C2)c1,val,8,1,1,458568
pos,POS-C000114,C#CCOC(=O)[C@@H](C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,val,5,1,1,157292
pos,POS-C000116,C#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1,val,16,1,1,179734
pos,POS-C000125,C#C[C@@]1(O)[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)[C@@H]1O,val,15,1,1,504477
pos,POS-C000130,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C,val,8,1,1,297258
pos,POS-C000131,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,val,14,1,1,488703
pos,POS-C000134,C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,val,8,1,1,359865
pos,POS-C000140,C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(=O)NO)cc23)c1,val,8,1,1,367403
pos,POS-C000143,C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1,val,29,1,1,332823
pos,POS-C000149,C(#Cc1ccccc1)CNc1ccc(-n2cncn2)cc1,val,8,1,1,159862
pos,POS-C000150,C(#Cc1nc2ncccc2nc1OCCN1CCCC1)c1ccccc1,val,8,1,1,308886
pos,POS-C000152,C(=N/NC1=NCCN1)\c1c2ccccc2c(/C=N/NC2=NCCN2)c2ccccc12,val,3,1,1,334812
pos,POS-C000171,C/C(=C\C(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1,val,5,1,1,304559
pos,POS-C000178,C/C(=C\CNc1ncnc2nc[nH]c12)CO,val,16,1,1,446998
pos,POS-C000179,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,val,5,1,1,551823
pos,POS-C000193,C/C(=N\NC(=O)C1C2CCCCC21)c1ccc(Br)cc1,val,5,1,1,136494
pos,POS-C000216,C/C(=N\NC(=O)c1cc(C(C)C)cc(C(C)C)c1O)c1ccco1,val,5,1,1,264203
pos,POS-C000218,C/C(=N\NC(=O)c1ccc(-c2ccccc2)cc1)c1ccco1,val,8,1,1,241539
pos,POS-C000224,C/C(=N\NC(=O)c1cccc(F)c1)c1ccc2c(c1)OCO2,val,8,1,1,119150
pos,POS-C000257,C/C(CC(=O)Nc1ccc(I)cc1)=N\NC(=O)c1cccnc1,val,5,1,1,123808
pos,POS-C000273,C/C=C(/C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O,val,5,1,1,542310
pos,POS-C000276,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,val,15,1,1,381921
pos,POS-C000288,C/C=C(\C)C(=O)OCC1OC(OC2OC(COC(=O)/C(C)=C/C)C(OC3OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C3O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(OC(=O)/C(C)=C/C)C(OC(=O)/C(C)=C/C)C1O,val,4,1,1,557018
pos,POS-C000289,C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@H]3CC(CO)=C[C@H]2C2C(C)(C)[C@@]21OC(=O)C(C)CC,val,5,1,1,407033
pos,POS-C000313,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,val,8,1,1,553616
pos,POS-C000320,C/C=C/CCCCC(=O)C(C)C(=O)N1CCCC1CO,val,8,1,1,154760
pos,POS-C000331,C/C=C1/CN2CC[C@]34C(=Nc5ccccc53)[C@@H]2C[C@@H]1[C@H]4C(=O)OC,val,6,1,1,286852
pos,POS-C000332,C/C=C1/CN2CCc3c([nH]c4ccccc34)[C@@H]2C[C@@H]1/C(=C/OC)C(=O)OC,val,8,1,1,340807
pos,POS-C000337,C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,val,5,1,1,488735
pos,POS-C000354,C1CCC(n2nnnc2N2CCC(C3CC3)C2)CC1,val,8,1,1,78741
pos,POS-C000374,C=C(C)C(=O)O[C@H]1[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H](C)[C@@H]2C=CC(=O)[C@]21C,val,5,1,1,266290
pos,POS-C000375,C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1OC)CC2=O,val,8,1,1,387622
pos,POS-C000376,C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12,val,5,1,1,513467
pos,POS-C000389,C=C(C)CSc1nnc2c(n1)[nH]c1ccccc12,val,8,1,1,38920
pos,POS-C000392,C=C(C)[C@@H](O)Cc1c(OC)cc2oc(=O)ccc2c1OC,val,8,1,1,136315
pos,POS-C000398,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](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12,val,5,1,1,500496
pos,POS-C000403,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@H](c1ccc(O)cc1OC)CC2=O,val,8,1,1,387630
pos,POS-C000404,C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)CC2=O,val,5,1,1,387575
pos,POS-C000408,C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1,val,5,1,1,351705
pos,POS-C000420,C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N,val,5,1,1,410551
pos,POS-C000422,C=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,16,1,1,428284
pos,POS-C000423,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)[C@@H](OCCCO)[C@@H]1O,val,5,1,1,498349
pos,POS-C000427,C=C1C(=O)OC2CC(C)=C(C(C)CCCOC(C)=O)C(OC(=O)CC(C)CC)C12,val,5,1,1,360886
pos,POS-C000429,C=C1C(=O)OC[C@@H]1C/C=C(\C)CC1CC(C)C(=O)O1,val,8,1,1,107517
pos,POS-C000442,C=C1C/C(=C/C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23,val,8,1,1,230014
pos,POS-C000446,C=C1C2CC3(C1O)C1CC4C5(C)CCC(O)C4(C1N(CC)C5)C3CC2O,val,7,1,1,346557
pos,POS-C000449,C=C1CC23C[C@H]4[C@@H]5[C@@]6(C)C[C@H](OC(C)=O)C[C@]57C(N4C6)[C@@]2(O)[C@H](OC(C)=O)[C@H]1[C@@H](O)[C@H]37,val,6,1,1,371232
pos,POS-C000455,C=C1CCN(C(=O)c2ccc(OC)c(S(=O)(=O)N(C)C)c2)CC1,val,8,1,1,463949
pos,POS-C000461,C=C1CC[C@H]2[C@@H](/C=C(/C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)Cc4ccccc4)[C@@H]3C1OC(C)=O)C2(C)C,val,5,1,1,411146
pos,POS-C000469,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,val,5,1,1,422332
pos,POS-C000475,C=C1O[C@@](CO)(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,val,5,1,1,14558
pos,POS-C000477,C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O,val,5,1,1,403877
pos,POS-C000479,C=C1[C@H](CO)[C@@H](O)C[C@@H]1n1cnc2c(=O)nc(N)[nH]c21,val,13,1,1,450227
pos,POS-C000483,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,val,13,1,1,334395
pos,POS-C000491,C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,val,16,1,1,376026
pos,POS-C000497,C=CC(=O)N1CCC[C@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,val,24,1,1,376104
pos,POS-C000499,C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1,val,5,1,1,387089
pos,POS-C000502,C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1,val,18,1,1,303913
pos,POS-C000505,C=CC(=O)N1C[C@H](COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)[C@@H](OC)C1,val,5,1,1,258152
pos,POS-C000515,C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,val,6,1,1,394351
pos,POS-C000524,C=CC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1,val,5,1,1,413812
pos,POS-C000528,C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,val,5,1,1,157143
pos,POS-C000541,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1,val,12,1,1,385532
pos,POS-C000551,C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC,val,5,1,1,144664
pos,POS-C000590,C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3C(C(=O)O)Cc4c([nH]c5ccccc45)C3CC21,val,8,1,1,393159
pos,POS-C000591,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,val,8,1,1,393233
pos,POS-C000597,C=CCC1=CC(OC)(C(C)Cc2ccc3c(c2)OCO3)C(OC)=CC1=O,val,5,1,1,319067
pos,POS-C000602,C=CCCC(NC(=O)N1CCN(c2nccnc2C)CC1)c1ccccc1,val,8,1,1,323393
pos,POS-C000612,C=CCN(C)c1ccc(S(N)(=O)=O)cc1C(=O)O,val,5,1,1,15927
pos,POS-C000613,C=CCN(CC(=O)O)S(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O,val,5,1,1,143136
pos,POS-C000615,C=CCN(CC=C)S(=O)(=O)c1nc(C(=O)OCC)n2ccccc12,val,8,1,1,139271
pos,POS-C000623,C=CCN1CCc2nc(N)sc2CC1,val,8,1,1,503127
pos,POS-C000625,C=CCNC(=O)CN1CCN(C(=O)c2nccc3cccnc23)CC1,val,8,1,1,474864
pos,POS-C000627,C=CCNC(=O)CNC(=O)c1cccc(-n2ccnc2SC)c1,val,8,1,1,135513
pos,POS-C000646,C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1,val,13,1,1,47859
pos,POS-C000656,C=CCn1c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21,val,5,1,1,47572
pos,POS-C000660,C=CCn1ccnc1C(=O)O,val,5,1,1,433793
pos,POS-C000662,C=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1,val,18,1,1,290698
pos,POS-C000664,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,val,15,1,1,415278
pos,POS-C000665,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,val,46,1,1,418153
pos,POS-C000667,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,5,1,1,380442
pos,POS-C000670,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,val,8,1,1,495962
pos,POS-C000671,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,val,8,1,1,495954
pos,POS-C000684,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,val,5,1,1,370704
pos,POS-C000686,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,val,8,1,1,395684
pos,POS-C000693,C=C[C@](C)(CC[C@@]1(C)[C@H](C)C[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@@]2(C)C(C)=CCC[C@H]12)O[C@@H]1O[C@H](C)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H]1O,val,5,1,1,423031
pos,POS-C000701,C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC,val,8,1,1,398271
pos,POS-C000709,CC#CCCCC(=O)Nc1c(C(N)=O)n[nH]c1C(C)C,val,5,1,1,75734
pos,POS-C000714,CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C,val,13,1,1,403425
pos,POS-C000716,CC#Cc1cncc(-c2ccc3c(c2)[C@]2(N=C(C)C(N)=N2)C2(CCC(OC)CC2)C3)c1,val,5,1,1,386302
pos,POS-C000721,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,val,8,1,1,556621
pos,POS-C000728,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,val,5,1,1,425869
pos,POS-C000732,CC(=NCc1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3,val,8,1,1,308486
pos,POS-C000757,CC(=O)C1=CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,val,5,1,1,488712
pos,POS-C000758,CC(=O)C1=NN(c2cccc(Cl)c2C)C2C(=O)N(c3ccccc3)C(=O)C12,val,5,1,1,481360
pos,POS-C000774,CC(=O)CSc1nc2c(c(-c3ccccc3)c1C#N)CCC2,val,8,1,1,527895
pos,POS-C000779,CC(=O)CSc1nnc2n1N=CN(c1cccc(Cl)c1)C2,val,5,1,1,37881
pos,POS-C000807,CC(=O)N(CC(=O)O)CC1(c2ccc(Cl)s2)CCCCC1,val,5,1,1,459423
pos,POS-C000819,CC(=O)N(CN1C(=O)C2CCCCC2C1=O)c1ccccc1,val,5,1,1,179958
pos,POS-C000820,CC(=O)N(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)c1ccccc1C,val,5,1,1,199637
pos,POS-C000821,CC(=O)N(C[C@@H](O)CN)c1ccc(N2CCOCC2)c(F)c1,val,8,1,1,109958
pos,POS-C000822,CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1,val,10,1,2,507146
pos,POS-C000826,CC(=O)N(O)CCCCCN1C(=O)CCC1=O,val,5,1,1,18477
pos,POS-C000843,CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc21,val,8,1,1,549017
pos,POS-C000844,CC(=O)N1CC(OCC(=O)O)C1,val,8,1,1,431626
pos,POS-C000855,CC(=O)N1CCC(C(=O)N2CC(n3cccn3)Cc3ccccc32)C1,val,5,1,1,259916
pos,POS-C000859,CC(=O)N1CCC(C(=O)NC2CCC2)(c2ccccc2)CC1,val,8,1,1,230595
pos,POS-C000873,CC(=O)N1CCC(C)(C(=O)O)C1,val,8,1,1,501721
pos,POS-C000885,CC(=O)N1CCC(CNc2ncnc3c2ncn3-c2ccccc2)CC1,val,8,1,1,260658
pos,POS-C000889,CC(=O)N1CCC(NC(=O)Cn2cnc3cc(F)c(F)cc32)CC1,val,5,1,1,133826
pos,POS-C000906,CC(=O)N1CCC2(CC1)CC2N(Cc1ccsc1)C(C)=O,val,8,1,1,520553
pos,POS-C000915,CC(=O)N1CCCCC1C(=O)NCC1(S(C)(=O)=O)CC1,val,5,1,1,52840
pos,POS-C000932,CC(=O)N1CCCc2ccc(NC(=O)c3ccc(Cl)cc3Cl)cc21,val,8,1,1,202861
pos,POS-C000935,CC(=O)N1CCN(C(=O)C(N)Cc2ccccc2)CC1,val,8,1,1,108277
pos,POS-C000944,CC(=O)N1CCN(C(=O)c2cc(C(C)C)n(-c3nc4ccccc4s3)n2)CC1,val,8,1,1,290619
pos,POS-C000948,CC(=O)N1CCN(C(=O)c2occ3c2CCC3)CC12CCCCC2,val,5,1,1,268409
pos,POS-C000953,CC(=O)N1CCN(CC#CCOC2CCN(c3nc4ccccc4cc3C#N)CC2)CC1,val,8,1,1,379596
pos,POS-C000954,CC(=O)N1CCN(CC#CCOC2CCN(c3ncc(C#N)cc3Cl)CC2)CC1,val,8,1,1,321318
pos,POS-C000963,CC(=O)N1CCN(Cc2nnc(C(=O)NCc3ccc(C)cc3)s2)CC12CCCCC2,val,8,1,1,493300
pos,POS-C000971,CC(=O)N1CCN(c2ccc(OC[C@@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,val,11,1,1,551029
pos,POS-C000972,CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,val,23,1,1,551034
pos,POS-C000981,CC(=O)N1CCN(c2nn3c(C)nnc3c3ccccc23)CC1,val,8,1,1,518263
pos,POS-C000994,CC(=O)N1CCc2cc(N3CC(C(=O)N4CCN(C5CCCCC5)CC4)CC3=O)ccc21,val,5,1,1,381765
pos,POS-C001009,CC(=O)N1CCc2ccccc2C1CC(=O)O,val,5,1,1,44389
pos,POS-C001014,CC(=O)N1C[C@@H](O)C[C@@H]1C(=O)O,val,5,1,1,431644
pos,POS-C001017,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)Nc1nnn(Cc2ccccc2F)c1C,val,10,1,1,179535
pos,POS-C001019,CC(=O)N1C[C@H](O)C[C@H]1C(=O)O,val,10,1,1,431664
pos,POS-C001039,CC(=O)N=c1sc(S(N)(=O)=O)nn1C,val,10,1,1,427828
pos,POS-C001040,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,val,8,1,1,498474
pos,POS-C001043,CC(=O)NC(C(=O)O)c1ccc(F)c(C)c1,val,5,1,1,12876
pos,POS-C001048,CC(=O)NC(C)(C(=O)O)c1cccc(C(F)(F)F)c1,val,8,1,1,449324
pos,POS-C001051,CC(=O)NC(C)C(=O)CCCCC(C)C(=O)O,val,5,1,1,33250
pos,POS-C001055,CC(=O)NC(CC(=O)NC1CCCC1)c1c(F)cccc1F,val,8,1,1,141548
pos,POS-C001056,CC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)O,val,5,1,1,79595
pos,POS-C001057,CC(=O)NC(CC(C)C)C(=O)O,val,4,1,1,502084
pos,POS-C001064,CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1nc(C)c(C)s1,val,8,1,1,218873
pos,POS-C001084,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,val,8,1,1,418549
pos,POS-C001089,CC(=O)NC1CCC(NC(=O)CN2C(=O)C3C4C=CC(C4)C3C2=O)CC1,val,5,1,1,267265
pos,POS-C001093,CC(=O)NC1CCCN(C(=O)CN2CCCN(c3ccccc3)CC2)C1,val,5,1,1,301068
pos,POS-C001095,CC(=O)NC1CCCN(C(C(=O)O)c2ccccc2)C1,val,5,1,1,105837
pos,POS-C001100,CC(=O)NCC(=O)N(C)Cc1cccnc1Oc1ccccc1,val,5,1,1,175871
pos,POS-C001103,CC(=O)NCC(=O)N1CCC(Oc2ncc(Br)cn2)C1,val,1,1,1,27310
pos,POS-C001105,CC(=O)NCC(=O)N1CCC(c2ccccc2F)S(=O)(=O)CC1,val,5,1,1,102492
pos,POS-C001128,CC(=O)NCCCCCN,val,8,1,1,432056
pos,POS-C001133,CC(=O)NCCCNC(=O)C1CSCN1C(=O)C(C)(C)C,val,8,1,1,79569
pos,POS-C001134,CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1,val,5,1,1,387900
pos,POS-C001135,CC(=O)NCCCS(=O)(=O)O,val,5,1,1,426936
pos,POS-C001137,CC(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12,val,5,1,1,206440
pos,POS-C001140,CC(=O)NCCc1ccc(O)cc1,val,10,1,1,3756
pos,POS-C001141,CC(=O)NCCc1ccc(S(=O)(=O)NC2CCCCCCC2)s1,val,5,1,1,154164
pos,POS-C001158,CC(=O)NCc1ccc(S(=O)(=O)Nc2ccccc2)cc1,val,5,1,1,93391
pos,POS-C001166,CC(=O)N[C@@H](C(=O)O[C@H]1CCC(C)(C)[C@@H]2CCC3=C(COC3=O)[C@@]12C)C(C)C,val,8,1,1,346592
pos,POS-C001173,CC(=O)N[C@@H](CC(C)C)c1nc(Cc2nncn2-c2ccccc2)no1,val,8,1,1,226399
pos,POS-C001177,CC(=O)N[C@@H](CCCN=C(N)N)C(=O)O,val,5,1,1,436416
pos,POS-C001187,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,val,5,1,1,382837
pos,POS-C001199,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(O)C[C@]34C)C2(C)C)O[C@H](CO[C@@H]2O[C@H](C)[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,val,5,1,1,424534
pos,POS-C001202,CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC5OCC(O)C(O)C5O)CC[C@]34C)C2(C)C)O[C@H](COC2OC(C)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)[C@@H](O)[C@@H]1O,val,8,1,1,426200
pos,POS-C001207,CC(=O)Nc1c(-c2ccccn2)nsc1C(=O)N1CCC(C)CC1,val,8,1,1,524948
pos,POS-C001209,CC(=O)Nc1c(C)cc(C)c(CNC(=O)COc2ccc3c(c2)OCO3)c1C,val,5,1,1,317955
pos,POS-C001216,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,val,4,1,1,444206
pos,POS-C001219,CC(=O)Nc1cc(C(=O)N2CCC(CCN3CCOCC3)CC2)ccc1F,val,8,1,1,298665
pos,POS-C001232,CC(=O)Nc1cc(S(=O)(=O)N2CCN(C3CC3)C(=O)C2)ccc1C,val,8,1,1,145939
pos,POS-C001237,CC(=O)Nc1ccc(-c2cn3ccc4ccccc4c3n2)cc1,val,6,1,1,240152
pos,POS-C001245,CC(=O)Nc1ccc(C(=O)N(C)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1,val,2,1,1,380656
pos,POS-C001248,CC(=O)Nc1ccc(C(=O)N2CCC3(CC2)CNC(=O)C3)cc1Cl,val,5,1,1,178582
pos,POS-C001259,CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1,val,5,1,1,87645
pos,POS-C001261,CC(=O)Nc1ccc(C(=O)Nc2cnn(CC3CCOCC3)c2)cc1,val,8,1,1,225831
pos,POS-C001264,CC(=O)Nc1ccc(C)c(C(=O)O)c1,val,5,1,1,2069
pos,POS-C001289,CC(=O)Nc1ccc(NC(=O)CSc2nc(C)c(C)o2)cc1,val,8,1,1,96860
pos,POS-C001299,CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1,val,5,1,1,289667
pos,POS-C001301,CC(=O)Nc1ccc(NCN2C(=O)C3C4CCC(C4)C3C2=O)cc1,val,5,1,1,221267
pos,POS-C001302,CC(=O)Nc1ccc(NCc2ccc(-c3ccccc3)cc2)cc1,val,5,1,1,308438
pos,POS-C001311,CC(=O)Nc1ccc(OCC(O)CN2CCN(C)CC2)cc1,val,8,1,1,464959
pos,POS-C001327,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(C(=O)c3ccccc3)cc2)cc1,val,8,1,1,305526
pos,POS-C001341,CC(=O)Nc1cccc(/C(C)=N/NC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1,val,5,1,1,251272
pos,POS-C001351,CC(=O)Nc1cccc(NC(=O)C2(c3cccs3)CCCC2)c1,val,5,1,1,217273
pos,POS-C001353,CC(=O)Nc1cccc(NC(=O)C2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)c1,val,5,1,1,368998
pos,POS-C001354,CC(=O)Nc1cccc(NC(=O)CN2Cc3cn[nH]c3C(C)C2)c1,val,8,1,1,184588
pos,POS-C001361,CC(=O)Nc1cccc(OC(=O)N(c2ccccc2)c2ccccc2)c1,val,8,1,1,305470
pos,POS-C001381,CC(=O)Nc1cnn(C2CCN(C(=O)c3c(C)nn(C)c3C)C2)c1,val,8,1,1,149836
pos,POS-C001389,CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1,val,8,1,1,539649
pos,POS-C001403,CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cccc(I)c1,val,8,1,1,200246
pos,POS-C001406,CC(=O)Nc1onc(C)c1-c1ccc(C)c(S(=O)(=O)Nc2ccc(F)cc2C)c1,val,5,1,1,538340
pos,POS-C001413,CC(=O)OC(C)(C)C(=O)N1CCSC(c2ccccc2F)CC1,val,8,1,1,186431
pos,POS-C001415,CC(=O)OC(C)(C)C(=O)NCC1(c2ccsc2)CCOCC1,val,5,1,1,152075
pos,POS-C001416,CC(=O)OC(C)(C)C(=O)NCC1CCN(C2CCOC2)CC1,val,8,1,1,154892
pos,POS-C001417,CC(=O)OC(C)(C)C(=O)NCCc1ccc(-c2cccs2)s1,val,5,1,1,140846
pos,POS-C001422,CC(=O)OC(COc1cccc(C)c1)Cn1c(C)nc2ccccc21,val,8,1,1,483277
pos,POS-C001432,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,val,5,1,1,424451
pos,POS-C001439,CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C(C)(C)C1O,val,5,1,1,381609
pos,POS-C001449,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,val,13,1,1,548037
pos,POS-C001453,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,val,13,1,1,370970
pos,POS-C001454,CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C,val,5,1,1,388043
pos,POS-C001465,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSc3ccncc3)[C@H]2SC1,val,13,1,1,168287
pos,POS-C001479,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,val,5,1,1,420798
pos,POS-C001480,CC(=O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@]4(C)[C@H]5C[C@@H](O)[C@@H]6[C@@H]([C@](C)(CCC=C(C)C)O[C@@H]7O[C@H](CO[C@@H]8O[C@@H](CO)[C@H](O)[C@H]8O)[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](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,val,8,1,1,426225
pos,POS-C001489,CC(=O)O[C@@H](C)/C=C\C(=O)N[C@@H]1C[C@H](C)[C@H](C/C=C(C)/C=C/[C@H]2O[C@](C)(O)C[C@@]3(CO3)[C@@H]2O)O[C@@H]1C,val,5,1,1,396770
pos,POS-C001494,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,val,8,1,1,411392
pos,POS-C001502,CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC(=O)[C@H]3c3ccoc3)[C@@]21C,val,5,1,1,497516
pos,POS-C001509,CC(=O)O[C@@H]1[C@@H](O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,val,8,1,1,556437
pos,POS-C001528,CC(=O)O[C@H]1CC(C)(C)CC2[C@]13CO[C@@]21CCC2[C@@]4(C)CC[C@H](O[C@@H]5OC[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O[C@@H]6OC[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](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@](C)(CO)C4CC[C@@]2(C)[C@]1(C)C[C@H]3O,val,8,1,1,428131
pos,POS-C001541,CC(=O)O[C@H]1[C@H](OC(=O)C(C)C)[C@]2(C)OC3(CC[C@]2(C)[C@H]2CCC[C@]4(CO4)[C@]12C)COC(=O)C3,val,4,1,1,389653
pos,POS-C001544,CC(=O)O[C@H]1[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@@H](O)[C@@H]1O,val,5,1,1,556445
pos,POS-C001556,CC(=O)Oc1c(C(=O)c2nnc(C)o2)c(=O)n(C)c2ccccc12,val,5,1,1,119440
pos,POS-C001579,CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,val,16,1,1,316628
pos,POS-C001592,CC(=O)c1c(C)c(C(=O)c2ccc(Cl)cc2)n2ccccc12,val,8,1,1,199879
pos,POS-C001602,CC(=O)c1c(NNS(=O)(=O)c2ccc(C)cc2)oc(C)cc1=O,val,5,1,1,93924
pos,POS-C001607,CC(=O)c1c[nH]c2ccccc12,val,5,1,1,9601
pos,POS-C001608,CC(=O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)[nH]n1,val,8,1,1,243056
pos,POS-C001617,CC(=O)c1ccc(CCNC(=O)NCc2ccc(Cl)cc2)s1,val,5,1,1,129558
pos,POS-C001630,CC(=O)c1ccc(NC(=O)CSc2ncccc2C(=O)O)cc1,val,5,1,1,515965
pos,POS-C001638,CC(=O)c1ccc(OCC(=O)NCc2sc(-c3ccccc3C)nc2C)cc1,val,8,1,1,334119
pos,POS-C001644,CC(=O)c1ccc(S(=O)(=O)NCCn2nc(C)c(-c3ccccc3)c2C)cc1,val,8,1,1,315780
pos,POS-C001648,CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,val,13,1,1,358676
pos,POS-C001652,CC(=O)c1ccc2cc(NC[C@H](N)C(=O)O)ccc2c1,val,5,1,1,513397
pos,POS-C001653,CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1,val,6,1,1,492459
pos,POS-C001656,CC(=O)c1cccc(NC(=O)C2C3CCC(C3)C2C(=O)O)c1,val,5,1,1,468895
pos,POS-C001660,CC(=O)c1cccc(NC(=O)Cn2c(C)nc(C(C)(C)C)cc2=O)c1,val,8,1,1,262221
pos,POS-C001666,CC(=O)c1cccc(NC(=O)c2ccc(OC3CCOCC3)nc2)c1,val,5,1,1,253151
pos,POS-C001672,CC(=O)c1cccc(Nc2nc(Nc3cccc(F)c3)nc(N3CCOCC3)n2)c1,val,7,1,1,541856
pos,POS-C001673,CC(=O)c1cccc(S(=O)(=O)N2CCC(n3nccn3)CC2)c1,val,5,1,1,100983
pos,POS-C001675,CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1,val,5,1,1,543731
pos,POS-C001676,CC(=O)c1ccccc1N,val,5,1,1,558940
pos,POS-C001682,CC(=O)c1cn(CCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c2ccccc12,val,5,1,1,265763
pos,POS-C001684,CC(=O)c1nc(-c2ccc(C[C@@H](CNC(=O)CN(C)C)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C,val,5,1,1,403475
pos,POS-C001685,CC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccco1,val,5,1,1,116355
pos,POS-C001688,CC(=O)c1nn(-c2ccccc2)cc1C(=O)c1ccc(C)cc1,val,8,1,1,241523
pos,POS-C001692,CC(=O)c1nnc(-c2cccs2)n1Nc1ccc(I)cc1,val,5,1,1,56580
pos,POS-C001694,CC(=O)c1nnc(-c2oc3ccccc3c2C)n1Nc1ccccc1,val,5,1,1,242057
pos,POS-C001704,CC(C(=O)CCCCC(O)C(C)O)C(=O)N1C=CCC1,val,5,1,1,114614
pos,POS-C001715,CC(C(=O)N1CCCC1CC(=O)O)n1cccn1,val,5,1,1,30333
pos,POS-C001731,CC(C(=O)N1Cc2ccccc2C1)n1nc(C(F)(F)F)ccc1=O,val,8,1,1,120442
pos,POS-C001737,CC(C(=O)NC1CCCC1)N1C[C@H](C(=O)O)[C@@H](c2ccccc2)C1,val,8,1,1,268383
pos,POS-C001739,CC(C(=O)NC1CCCc2ccccc21)n1nc2c(cc1=O)CCC2,val,5,1,1,289631
pos,POS-C001746,CC(C(=O)NCCC1CCCC1)n1cc(Br)cn1,val,5,1,1,50858
pos,POS-C001749,CC(C(=O)NCCc1cccs1)n1nc(C2CC2)ccc1=O,val,5,1,1,138245
pos,POS-C001761,CC(C(=O)Nc1cc(Cl)ccc1Cl)N1CCn2ccnc21,val,24,1,1,60276
pos,POS-C001767,CC(C(=O)Nc1ccc2c(c1)OCO2)N1CCCC(O)(C(N)=O)C1,val,5,1,1,146024
pos,POS-C001775,CC(C(=O)Nc1ccccc1Cl)N1CCC(O)(C(N)=O)CC1,val,8,1,1,105216
pos,POS-C001783,CC(C(=O)Nc1ncccc1O)n1nc(C(F)(F)F)ccc1=O,val,8,1,1,36793
pos,POS-C001796,CC(C(=O)O)N1CCN(c2ccc(Cl)cn2)CC1,val,8,1,1,28894
pos,POS-C001798,CC(C(=O)O)N1CCc2ccccc21,val,5,1,1,14689
pos,POS-C001801,CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,val,5,1,1,163001
pos,POS-C001802,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,val,5,1,1,160482
pos,POS-C001805,CC(C(=O)O)c1ccnn1C,val,8,1,1,557786
pos,POS-C001811,CC(C(=O)O)n1ccc(C2CC2)n1,val,8,1,1,441013
pos,POS-C001819,CC(C(=O)c1ccc(Cl)cc1)C1(O)C(=O)N(Cc2ccc3c(c2)OCO3)c2ccccc21,val,5,1,1,550102
pos,POS-C001836,CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)N[C@@H]1C(=O)Nc2ccccc2-c2ccccc21,val,24,1,1,331198
pos,POS-C001862,CC(C)(C)/[N+]([O-])=C/c1ccccc1,val,5,1,1,504638
pos,POS-C001866,CC(C)(C)C(=O)CC(NC(=O)OCc1ccccc1)c1ccccc1,val,5,1,1,320996
pos,POS-C001868,CC(C)(C)C(=O)COC(=O)c1cccc(-c2nnc(-c3ccccc3)o2)c1,val,5,1,1,308771
pos,POS-C001871,CC(C)(C)C(=O)N1C2CCC1CC(n1cc(Br)cn1)C2,val,8,1,1,109846
pos,POS-C001880,CC(C)(C)C(=O)N1CCCC(C(=O)O)C1,val,8,1,1,18904
pos,POS-C001897,CC(C)(C)C(=O)NCC(=O)N1CCC(CCC(=O)O)CC1,val,5,1,1,114752
pos,POS-C001900,CC(C)(C)C(=O)NCC1CN(c2ccc3c(c2)OCO3)C(=O)O1,val,8,1,1,143092
pos,POS-C001912,CC(C)(C)C(=O)Nc1cc2nn(-c3ccccc3)nc2cc1Cl,val,5,1,1,467466
pos,POS-C001945,CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,val,8,1,1,403493
pos,POS-C001950,CC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C#N)C1,val,5,1,1,531416
pos,POS-C001954,CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2ccco2)N3)C1,val,5,1,1,475226
pos,POS-C001961,CC(C)(C)CC(=O)N1Cc2ccccc2CC1C(=O)O,val,5,1,1,147159
pos,POS-C001962,CC(C)(C)CC(=O)NC1(C(=O)O)CCC1,val,8,1,1,18896
pos,POS-C001970,CC(C)(C)CC(C)(C)NC(=O)c1ncoc1C1CC1,val,5,1,1,113498
pos,POS-C001972,CC(C)(C)CC(CC(=O)O)NS(=O)(=O)c1ccccc1C#N,val,5,1,1,106044
pos,POS-C001979,CC(C)(C)CNC(=O)c1ccc(C(=O)O)cn1,val,8,1,1,29320
pos,POS-C001983,CC(C)(C)Cc1[nH]nc2c1[C@@](C)(c1ccccc1)C1=C(CC(C)(C)CC1=O)N2,val,6,1,1,549729
pos,POS-C001991,CC(C)(C)N1CC(C(=O)O)CC1=O,val,5,1,1,443050
pos,POS-C002012,CC(C)(C)NC(=O)C1CCN(c2nc3c(F)cc(F)cc3s2)C1,val,8,1,1,137222
pos,POS-C002018,CC(C)(C)NC(=O)CCS(=O)(=O)c1cc(Cl)ccc1Cl,val,5,1,1,46444
pos,POS-C002021,CC(C)(C)NC(=O)CN1CCN(c2nsc3ccccc23)CC1,val,8,1,1,193438
pos,POS-C002024,CC(C)(C)NC(=O)COc1ccc(CNCc2cccs2)cc1,val,5,1,1,531458
pos,POS-C002027,CC(C)(C)NC(=O)CSc1nc(=O)c(-c2ccccc2)c(N)[nH]1,val,10,1,1,143396
pos,POS-C002033,CC(C)(C)NC(=O)N1CCC(CNC(=O)Nc2cccs2)CC1,val,5,1,1,154322
pos,POS-C002036,CC(C)(C)NC(=O)N1CCC(c2nnc(-c3ccco3)o2)CC1,val,5,1,1,149463
pos,POS-C002038,CC(C)(C)NC(=O)N1CCN(C(=O)c2cnn3ccccc23)CC1,val,10,1,2,191219
pos,POS-C002049,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,val,16,1,1,416091
pos,POS-C002053,CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,val,12,1,1,360969
pos,POS-C002067,CC(C)(C)NCC(O)c1cc(O)cc(O)c1,val,13,1,1,32378
pos,POS-C002076,CC(C)(C)NCc1cc(Br)ccc1OCc1cccs1,val,8,1,1,141133
pos,POS-C002082,CC(C)(C)OC(=O)C1CN(C(=O)OC(C)(C)C)CCN1,val,5,1,1,79899
pos,POS-C002092,CC(C)(C)OC(=O)N1CC(CCN2CCOCC2)C1,val,8,1,1,79866
pos,POS-C002098,CC(C)(C)OC(=O)N1CC(Sc2ccccn2)C1,val,5,1,1,48786
pos,POS-C002107,CC(C)(C)OC(=O)N1CCC(C(CO)n2c(-c3ccccc3)nc3ccccc32)CC1,val,16,1,1,380658
pos,POS-C002116,CC(C)(C)OC(=O)N1CCC(Nc2cc(Cl)ncn2)CC1,val,8,1,1,76467
pos,POS-C002121,CC(C)(C)OC(=O)N1CCC(c2nc3ccccc3s2)CC1,val,5,1,1,186620
pos,POS-C002132,CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ncccc1C2=O,val,5,1,1,186840
pos,POS-C002138,CC(C)(C)OC(=O)N1CCC2(CCCNC2=O)CC1,val,5,1,1,79076
pos,POS-C002147,CC(C)(C)OC(=O)N1CCCC(COc2cc(C(N)=O)ccn2)C1,val,5,1,1,194706
pos,POS-C002151,CC(C)(C)OC(=O)N1CCCC(c2ncc(-c3ccccc3)[nH]2)C1,val,8,1,1,266977
pos,POS-C002172,CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O,val,5,1,1,113668
pos,POS-C002173,CC(C)(C)OC(=O)N1CCC[C@H]1Cc1nnc(-c2ccccc2)o1,val,5,1,1,228375
pos,POS-C002176,CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)C(Cc2ccccc2)C1,val,5,1,1,386162
pos,POS-C002214,CC(C)(C)OC(=O)N1CCn2c(Br)nnc2C1,val,5,1,1,4818
pos,POS-C002216,CC(C)(C)OC(=O)N1CCn2cnc(Br)c2C1,val,5,1,1,17056
pos,POS-C002222,CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(C(=O)O)N2Cc1ccccc1,val,8,1,1,231344
pos,POS-C002224,CC(C)(C)OC(=O)N1C[C@H]2CC(N)C[C@H]2C1,val,5,1,1,33306
pos,POS-C002233,CC(C)(C)OC(=O)NC1CCC(NCc2cccc(-c3ccncc3)c2)CC1,val,8,1,1,359575
pos,POS-C002240,CC(C)(C)OC(=O)NC1CCN(Cc2ccccc2)C1,val,8,1,1,521027
pos,POS-C002245,CC(C)(C)OC(=O)NCC(=O)N1CCC(n2cnc3ccccc32)C1,val,5,1,1,231828
pos,POS-C002246,CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1,val,1,1,1,511778
pos,POS-C002247,CC(C)(C)OC(=O)NCC12CCC(N)(CC1)CC2,val,8,1,1,79789
pos,POS-C002257,CC(C)(C)OC(=O)NCCSSc1ccccn1,val,5,1,1,31305
pos,POS-C002263,CC(C)(C)OC(=O)NCc1nnc2cc(C(F)(F)F)ccn12,val,8,1,1,43210
pos,POS-C002268,CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)O)CC1,val,5,1,1,344425
pos,POS-C002273,CC(C)(C)OC(=O)N[C@@H]1CNC[C@H](C(F)(F)F)C1,val,5,1,1,18676
pos,POS-C002275,CC(C)(C)OC(=O)N[C@H](CO)CC1CCNC1=O,val,5,1,1,33398
pos,POS-C002277,CC(C)(C)OC(=O)N[C@H]1CCC[C@H](NC(=O)OCc2ccccc2)C1,val,5,1,1,536618
pos,POS-C002279,CC(C)(C)OC(=O)Nc1cc(Br)c(NC[C@@H](O)COCc2ccccc2)cc1F,val,16,1,2,321223
pos,POS-C002283,CC(C)(C)OC(=O)Nc1ccc(Cl)cc1N1CCOCC1,val,5,1,1,107740
pos,POS-C002291,CC(C)(C)OC(=O)[C@H](CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1,val,5,1,1,403228
pos,POS-C002292,CC(C)(C)OC(=O)c1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1,val,5,1,1,94493
pos,POS-C002293,CC(C)(C)OC(=O)n1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21,val,5,1,1,408604
pos,POS-C002296,CC(C)(C)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O,val,5,1,1,371949
pos,POS-C002298,CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)O)cc1,val,5,1,1,321123
pos,POS-C002300,CC(C)(C)S(=O)(=O)CC(=O)N1CCCC(c2n[nH]c(=O)o2)C1,val,5,1,1,52221
pos,POS-C002301,CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1,val,5,1,1,470858
pos,POS-C002305,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCOP(=O)(O)O,val,5,1,1,316068
pos,POS-C002308,CC(C)(C)SCc1nnc2sc(-c3cccnc3)nn12,val,8,1,1,43945
pos,POS-C002317,CC(C)(C)[S@+]([O-])N1CCC[C@H]1c1cncc(Br)c1,val,8,1,1,49784
pos,POS-C002320,CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O,val,5,1,1,253904
pos,POS-C002322,CC(C)(C)c1[nH]ncc1C(=O)N1CCN(c2ncnc3sccc23)CC1,val,8,1,1,226486
pos,POS-C002329,CC(C)(C)c1cc(C(=O)NC2CCCCC2)nc2ccnn12,val,5,1,1,193227
pos,POS-C002334,CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O,val,16,1,1,368680
pos,POS-C002343,CC(C)(C)c1cc(NC(=O)c2ccc3nc(C4CC4)cn3n2)on1,val,8,1,1,177425
pos,POS-C002347,CC(C)(C)c1cc2c(N3CCC(CO)CC3)nccn2n1,val,6,1,1,464613
pos,POS-C002350,CC(C)(C)c1ccc(-c2nn3c(-c4ccco4)nnc3s2)cc1,val,8,1,1,165551
pos,POS-C002355,CC(C)(C)c1ccc(=O)n(C2CCN(C(=O)COc3ccc4ccccc4c3)CC2)n1,val,8,1,1,379543
pos,POS-C002356,CC(C)(C)c1ccc(=O)n(C2CCN(C(=O)c3cccc4[nH]ccc34)CC2)n1,val,5,1,1,341087
pos,POS-C002368,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1,val,8,1,1,221785
pos,POS-C002372,CC(C)(C)c1ccc(C(=O)NCCC(O)c2cccc(Cl)c2)cc1,val,5,1,1,539725
pos,POS-C002397,CC(C)(C)c1ccc(N2CC3CN(CC4CCCOC4)CC3C2)nn1,val,6,1,1,485207
pos,POS-C002419,CC(C)(C)c1ccc(OCC2CCN(C(=O)C3CC=CC3)C2)nn1,val,8,1,1,270187
pos,POS-C002434,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)N3CCN(c4ccccc4)CC3)cc2)cc1,val,8,1,1,399603
pos,POS-C002448,CC(C)(C)c1ccnc(-c2cc(C(C)(C)C)cc(C(N)=NC#N)n2)c1,val,8,1,1,295319
pos,POS-C002457,CC(C)(C)c1cn(C2CC3CCC(C2)N3c2ccncc2Cl)nn1,val,8,1,1,230192
pos,POS-C002478,CC(C)(C)c1csc(NC(=O)CSC2=NCCS2)n1,val,10,1,1,30564
pos,POS-C002481,CC(C)(C)c1csc(SCC(=O)Nc2cccc3nsnc23)n1,val,8,1,1,94385
pos,POS-C002485,CC(C)(C)c1nc(C(=O)N2Cc3ccccc3C[C@H]2C(N)=O)cs1,val,5,1,1,220842
pos,POS-C002487,CC(C)(C)c1nc(CC(=O)Nc2nc(CN3CCOCC3)cs2)cs1,val,8,1,1,193277
pos,POS-C002502,CC(C)(C)c1nc2ccccc2n1C1CN(c2nccn3nccc23)C1,val,8,1,1,288035
pos,POS-C002504,CC(C)(C)c1ncc(C(=O)O)o1,val,8,1,1,435558
pos,POS-C002507,CC(C)(C)c1ncc(NC(=O)N2CCOCC2)cn1,val,8,1,1,51410
pos,POS-C002510,CC(C)(C)c1nn(-c2ccccc2)cc1C(=O)NC1CCN(C(N)=O)C1,val,5,1,1,267680
pos,POS-C002520,CC(C)(C)c1nnc2ccc(C(=O)O)cn12,val,8,1,1,14437
pos,POS-C002521,CC(C)(C)c1nnc2sc(-c3cccc4ccccc34)nn12,val,5,1,1,165630
pos,POS-C002528,CC(C)(C)c1nsc(NC(=O)NCc2cccnc2)n1,val,8,1,1,47596
pos,POS-C002531,CC(C)(C)c1nsc(NCC2(O)CCCC2)n1,val,8,1,1,33081
pos,POS-C002545,CC(C)(C)n1cc(NC(=O)C2CCCN(CC(F)(F)F)C2)cn1,val,8,1,1,112099
pos,POS-C002547,CC(C)(C)n1cc(NC(=O)N2CCCc3ccccc3C2)cn1,val,8,1,1,476056
pos,POS-C002553,CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21,val,15,1,1,249977
pos,POS-C002554,CC(C)(C)n1nc(C(=O)O)cc1C1CC1,val,8,1,1,448264
pos,POS-C002555,CC(C)(C)n1nc(C2CCC(=O)C2)cc1NC(=O)OCc1ccccc1,val,8,1,1,484413
pos,POS-C002567,CC(C)(C)n1nccc1NC(=O)c1nc2ccccc2cc1C1CC1,val,7,1,1,539403
pos,POS-C002572,CC(C)(CC(=O)O)CC(=O)Nc1cccc(CCc2ccncc2)c1,val,8,1,1,483900
pos,POS-C002608,CC(C)(N)C(=O)NCC1(Cc2cccc(Br)c2)CC1,val,8,1,1,107628
pos,POS-C002610,CC(C)(N)CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O,val,8,1,1,497826
pos,POS-C002617,CC(C)(NC(=O)Nc1ccccc1)C(=O)O,val,8,1,1,15783
pos,POS-C002628,CC(C)(NS(C)(=O)=O)c1cn(-c2cccc3ccccc23)nn1,val,5,1,1,135508
pos,POS-C002646,CC(C)(O)CN1CCN(C(=O)c2ccccc2N2CCOCC2)CC1,val,8,1,1,271934
pos,POS-C002647,CC(C)(O)CNC(=O)c1ccc(Cl)c2occc12,val,5,1,1,41332
pos,POS-C002648,CC(C)(O)CNS(=O)(=O)c1ccc(C#N)cc1NCc1ccn[nH]1,val,5,1,1,104164
pos,POS-C002652,CC(C)(O)CS(=O)(=O)Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2,val,8,1,1,295234
pos,POS-C002654,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O)CC[C@@]56C[C@@]46CC[C@]23C)O1,val,5,1,1,498332
pos,POS-C002656,CC(C)(O)[C@@H]1CC[C@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[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@@]56C[C@@]46CC[C@]23C)O1,val,5,1,1,420342
pos,POS-C002672,CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,val,16,1,1,555237
pos,POS-C002684,CC(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)C(O)COc1c2ccoc2cc2oc(=O)ccc12,val,10,1,1,395458
pos,POS-C002695,CC(C)(Oc1ccc(Cl)cc1)c1nc(-c2ccncc2)no1,val,8,1,1,515820
pos,POS-C002706,CC(C)=C(C)CC(OC1OC(CO)C(O)C(O)C1O)C(C)C1CCC2C3CC=C4CC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CC(O)C4(C)C3CCC12C,val,5,1,1,556524
pos,POS-C002707,CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C,val,8,1,1,111609
pos,POS-C002713,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,val,8,1,1,556879
pos,POS-C002715,CC(C)=CCC/C(C)=C/CC/C(C)=C/Cc1c(O)cc2c(c1O)CN(C(CCC(=O)O)C(=O)O)C2=O,val,8,1,1,400626
pos,POS-C002718,CC(C)=CCC/C(C)=C/COc1c2ccoc2cc2oc(=O)ccc12,val,5,1,1,487104
pos,POS-C002721,CC(C)=CCC/C(C)=C/COc1ccc2ccc(=O)oc2c1CC=C(C)C,val,5,1,1,494293
pos,POS-C002726,CC(C)=CCC/C(C)=C/Cc1cc2ccc(=O)oc2cc1O,val,5,1,1,480002
pos,POS-C002732,CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCC/C(C)=C/CC/C(C)=C/CO,val,6,1,1,422808
pos,POS-C002748,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3[C@@H](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)C[C@]12C,val,8,1,1,424237
pos,POS-C002759,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[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(C)(C)[C@@H]3[C@@H](O)C[C@]12C,val,5,1,1,420442
pos,POS-C002761,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[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,val,8,1,1,426660
pos,POS-C002763,CC(C)=CCC[C@](C)(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)C1CC[C@]2(C)[C@@H]1[C@H](O)CC1[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,val,8,1,1,426008
pos,POS-C002782,CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O,val,8,1,1,377802
pos,POS-C002791,CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(CCC(C)(C)O)c3c(=O)c2c1O,val,8,1,1,356586
pos,POS-C002795,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,val,8,1,1,422411
pos,POS-C002796,CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc(O)cc1)CC2=O,val,5,1,1,283885
pos,POS-C002801,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,val,8,1,1,554641
pos,POS-C002802,CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,val,8,1,1,376393
pos,POS-C002807,CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O,val,8,1,1,377783
pos,POS-C002811,CC(C)=CCc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,val,5,1,1,278784
pos,POS-C002814,CC(C)=CCc1cc(C2CC(=O)c3ccc(O)cc3O2)ccc1O,val,5,1,1,283917
pos,POS-C002816,CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O,val,8,1,1,379353
pos,POS-C002821,CC(C)=CCn1cnc(N)c2ncnc1-2,val,5,1,1,3391
pos,POS-C002827,CC(C)=C[C@H]1C[C@](C)(O)[C@@H]2[C@H]3CC[C@@H]4[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]7OC[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,val,5,1,1,500417
pos,POS-C002853,CC(C)C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,val,16,1,1,255588
pos,POS-C002862,CC(C)C(=O)NCCNC(=O)C1CCCN(C(=O)Nc2ccccc2F)C1,val,8,1,1,270024
pos,POS-C002865,CC(C)C(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1,val,5,1,1,452323
pos,POS-C002866,CC(C)C(=O)Nc1cc(C(=O)N2CCC(O)(c3ccccc3)CC2)ccn1,val,8,1,1,542815
pos,POS-C002870,CC(C)C(=O)Nc1cc(C(=O)Nc2cccnc2N2CCCCC2)ccn1,val,8,1,1,295411
pos,POS-C002876,CC(C)C(=O)Nc1ccc(NC(=O)N2CCN(Cc3nccn3C)CC2)cc1,val,8,1,1,299611
pos,POS-C002879,CC(C)C(=O)Nc1cccc(C(=O)OCc2ccc(Cl)c(Cl)c2)c1,val,4,1,1,205583
pos,POS-C002881,CC(C)C(=O)Nc1cccc(NC(=O)c2cccc(-c3ncn[nH]3)c2)c1,val,8,1,1,250194
pos,POS-C002882,CC(C)C(=O)Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,val,5,1,1,452573
pos,POS-C002883,CC(C)C(=O)Nc1nc(CC(=O)N2C[C@@H](F)C[C@H]2CO)cs1,val,8,1,1,75221
pos,POS-C002902,CC(C)C(C(=O)Nc1c2c(nn1C)CSC2)n1cccc1,val,10,1,2,106980
pos,POS-C002905,CC(C)C(C(=O)O)N1CCN(C)CC1,val,8,1,1,6046
pos,POS-C002910,CC(C)C(C)(C)NC(=O)CN1Cc2c(cnn2-c2ccccc2)C1=O,val,5,1,1,265189
pos,POS-C002914,CC(C)C(C)C(=O)NC1(C(=O)O)CCC1,val,8,1,1,18880
pos,POS-C002917,CC(C)C(CN(C)C)NC(=O)c1nncc2ccccc12,val,8,1,1,148816
pos,POS-C002941,CC(C)C(NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C,val,8,1,1,314255
pos,POS-C002950,CC(C)C(O)Cc1cn([C@@H](C)c2ccccn2)nn1,val,8,1,1,75666
pos,POS-C002971,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCOCC2)CC1,val,5,1,1,360754
pos,POS-C002975,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCc2cccnc2)CC1,val,8,1,1,381483
pos,POS-C002979,CC(C)C1CCC(CO)=CC1/C=C(\CO)C(=O)OCC1(O)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21,val,5,1,1,404329
pos,POS-C002990,CC(C)C1CN(S(=O)(=O)c2cnn(C(C)C)c2)CCCO1,val,5,1,1,79580
pos,POS-C003000,CC(C)CC(=O)NC(=S)Nc1ccc2c3c(cccc13)CC2,val,8,1,1,218245
pos,POS-C003018,CC(C)CC(C(=O)NCc1nc2ccccc2[nH]1)n1cccc1,val,8,1,1,475541
pos,POS-C003022,CC(C)CC(C(=O)Nc1ccc2ccccc2c1)N1C(=O)c2ccccc2C1=O,val,8,1,1,548737
pos,POS-C003026,CC(C)CC(C(=O)Nc1n[nH]c(-c2cccs2)n1)n1cccc1,val,5,1,1,140421
pos,POS-C003032,CC(C)CC(C)(CN)NS(=O)(=O)c1cn(C)c(=O)n(C)c1=O,val,8,1,1,508547
pos,POS-C003034,CC(C)CC(C)OC(=O)N1CCOC(Cn2cc(CO)nn2)C1,val,8,1,1,114938
pos,POS-C003038,CC(C)CC(CN(C)C(=O)c1ccncc1Cl)NC(=O)c1ccncc1Cl,val,8,1,1,257979
pos,POS-C003039,CC(C)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1,val,5,1,1,236531
pos,POS-C003049,CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,val,5,1,1,471318
pos,POS-C003058,CC(C)CC1C(=O)NCCN1C(=O)c1cc(C(C)C)[nH]c(=O)c1,val,8,1,1,194446
pos,POS-C003062,CC(C)CC1CC(NC(=O)c2cn[nH]c2-c2ccccc2)CCO1,val,5,1,1,266792
pos,POS-C003063,CC(C)CC1CCCN1C(=O)CCc1ncccn1,val,8,1,1,112178
pos,POS-C003070,CC(C)CC1NC(=O)C2CC3(O)c4ccccc4NC3N2C1=O,val,5,1,1,183380
pos,POS-C003077,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,val,8,1,1,302386
pos,POS-C003080,CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(CCC(C)C)OC(=O)CC(O)CCC(C)C,val,8,1,1,404763
pos,POS-C003095,CC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCCc3c[nH]c4ccccc34)cc2C(=O)N1C,val,5,1,1,381253
pos,POS-C003114,CC(C)CCc1noc(CNC2C(=O)NCC23CCOCC3)n1,val,8,1,1,154353
pos,POS-C003118,CC(C)CCn1cc(C(=O)N2CCN(c3cccc(F)c3)CC2C)nn1,val,5,1,1,268204
pos,POS-C003121,CC(C)CCn1ccc2c(OCC(=O)Nc3ncc[nH]3)cccc21,val,8,1,1,225578
pos,POS-C003125,CC(C)CN(C(=O)C1CCS(=O)(=O)CC1)C(C)C,val,8,1,1,53883
pos,POS-C003134,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1,val,17,1,1,382185
pos,POS-C003154,CC(C)CN1CCCCC1C(=O)O,val,8,1,1,6030
pos,POS-C003155,CC(C)CN1CCN(C(=O)C2CCc3sc(C(=O)N(C)C)cc3C2)CC1,val,5,1,1,301571
pos,POS-C003161,CC(C)CN1CCN(C(=O)c2n[nH]nc2Nc2ccccc2F)CC1,val,8,1,1,189765
pos,POS-C003168,CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O,val,5,1,1,468376
pos,POS-C003170,CC(C)CNC(=O)/C=C/C=C/CCCCCCCC/C=C/c1ccc2c(c1)OCO2,val,8,1,1,389548
pos,POS-C003186,CC(C)CNC(=O)c1cccc(N2C(=O)CCS2(=O)=O)c1,val,5,1,1,71832
pos,POS-C003190,CC(C)CNS(=O)(=O)c1ccc(-c2nnc(C3CC3)o2)o1,val,8,1,1,47214
pos,POS-C003224,CC(C)C[C@@H](C(=O)Nc1ccn(C[C@@H](O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O,val,5,1,1,341836
pos,POS-C003227,CC(C)C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)O,val,5,1,1,480807
pos,POS-C003228,CC(C)C[C@@H](NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O,val,5,1,1,336941
pos,POS-C003229,CC(C)C[C@@H](NCc1c(O)ccc2c1oc(=O)c1ccccc12)C(=O)O,val,5,1,1,285958
pos,POS-C003236,CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O,val,5,1,1,443496
pos,POS-C003240,CC(C)C[C@H](N)C(=O)O,val,13,1,1,429022
pos,POS-C003243,CC(C)C[C@H](NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,val,5,1,1,475875
pos,POS-C003251,CC(C)C[C@H](NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)C(=O)O,val,5,1,1,336395
pos,POS-C003255,CC(C)C[C@H](NC(=O)N1CCc2ccccc21)C(=O)O,val,5,1,1,105882
pos,POS-C003258,CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CN)C(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)NCC(=O)O)C(C)C,val,4,1,1,412130
pos,POS-C003264,CC(C)C[C@H](NC(=O)[C@H](C)n1nnc2ccccc2c1=O)C(=O)O,val,5,1,1,144170
pos,POS-C003271,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,val,8,1,1,419024
pos,POS-C003288,CC(C)Cc1cc(-c2nn3c(COc4ccc(F)cc4)nnc3s2)n[nH]1,val,8,1,1,167077
pos,POS-C003293,CC(C)Cc1cc(C(=O)NC2(C)CCS(=O)(=O)C2)cc(=O)[nH]1,val,5,1,1,110628
pos,POS-C003295,CC(C)Cc1cc(N2CCC(Cc3nncn3C)CC2)ncn1,val,6,1,1,196092
pos,POS-C003297,CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)c(F)c3)no2)cc1,val,5,1,1,353313
pos,POS-C003298,CC(C)Cc1ccc(C(C)C(=O)NC(C)c2ccccc2)cc1,val,8,1,1,323641
pos,POS-C003301,CC(C)Cc1ccc(C(C)C(=O)Nc2ccc3c(c2)OCO3)cc1,val,8,1,1,291218
pos,POS-C003306,CC(C)Cc1nc(C(=O)NC2(C)CCOCC2)cs1,val,5,1,1,77877
pos,POS-C003309,CC(C)Cc1nc2ccccc2c(=O)n1-c1cccc2ccccc12,val,6,1,1,331363
pos,POS-C003318,CC(C)Cc1noc(-c2cc3ccccc3c(=O)n2C)n1,val,5,1,1,130850
pos,POS-C003335,CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,val,8,1,1,548960
pos,POS-C003339,CC(C)Cn1cc(NC(=O)NC2(C)CCOC2)cn1,val,8,1,1,52992
pos,POS-C003347,CC(C)Cn1ncc(C(=O)NC2CCN(c3ccc(Cl)cc3)C2=O)c1C(F)F,val,5,1,1,254755
pos,POS-C003348,CC(C)Cn1ncc(C(=O)NCC2(O)CCCCCC2)c1C(F)F,val,5,1,1,196318
pos,POS-C003356,CC(C)Cn1ncnc1CN1CC(CC(=O)N(C)C)c2cc(Cl)ccc21,val,8,1,1,536048
pos,POS-C003364,CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C,val,4,1,1,554464
pos,POS-C003365,CC(C)N(C(=O)c1coc(C2CCOCC2)n1)c1ccc(Br)cn1,val,8,1,1,178279
pos,POS-C003371,CC(C)N(C)CC1CCN(C(=O)c2n[nH]nc2-c2ccccc2)CC1,val,8,1,1,270504
pos,POS-C003388,CC(C)N(Cc1ccccn1)C(=O)c1cnc2c(c1)c(=O)[nH]c(=O)n2C1CC1,val,8,1,1,539056
pos,POS-C003391,CC(C)N1C(=O)C2(CCCNC2)N=C1NC(=O)OC(C)(C)C,val,5,1,1,114883
pos,POS-C003392,CC(C)N1C(=O)CC(NC(=O)Nc2cncc(Cl)c2)C1=O,val,5,1,1,451616
pos,POS-C003401,CC(C)N1CC(NC(=O)c2cc(-c3ccc(F)cc3)n(C)n2)CC1=O,val,5,1,1,220617
pos,POS-C003409,CC(C)N1CCC(N2CC3C(=O)N(c4ccccc4)C(=O)C3C2)C1=O,val,5,1,1,262101
pos,POS-C003423,CC(C)N1CCN(CC#CCOC2CCN(c3ccc4nccn4n3)CC2)CC1,val,5,1,1,346209
pos,POS-C003429,CC(C)N1CCN(c2ccc(C(=O)N3CCCC3)cn2)CC1,val,16,1,2,195767
pos,POS-C003437,CC(C)NC(=O)C1(c2ccc(NC(=O)C(C)C)cc2)CCCCC1,val,13,1,1,300835
pos,POS-C003440,CC(C)NC(=O)C1CCCC(NC(=O)C2C(C)C2(F)F)C1,val,8,1,1,113425
pos,POS-C003460,CC(C)NC(=O)NC1(C(=O)O)CCCCC1,val,8,1,1,19039
pos,POS-C003461,CC(C)NC(=O)NS(=O)(=O)c1cnccc1N1CCCCC1,val,8,1,1,78355
pos,POS-C003475,CC(C)NC(=O)c1cccc(NC(=O)c2sc3ccccc3c2Cl)c1,val,8,1,1,242798
pos,POS-C003477,CC(C)NC(=O)c1ccccc1OCC1CCN(C(=O)Cc2ccccc2Cl)CC1,val,8,1,1,369268
pos,POS-C003483,CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21,val,8,1,1,498724
pos,POS-C003484,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,val,16,1,1,511435
pos,POS-C003487,CC(C)NCC(O)COc1cccc2[nH]ccc12,val,16,1,1,455179
pos,POS-C003492,CC(C)NCC(O)c1ccccc1Cl,val,16,1,1,17130
pos,POS-C003497,CC(C)NC[C@@H](O)COc1cccc2ccccc12,val,8,1,1,520381
pos,POS-C003499,CC(C)NC[C@H](O)COc1cccc2ccccc12,val,8,1,1,520339
pos,POS-C003500,CC(C)NNC(=O)c1ccncc1,val,26,1,1,441657
pos,POS-C003521,CC(C)OC(=O)C1C2NC(=S)N[C@]1(C)Oc1ccccc12,val,8,1,1,99329
pos,POS-C003527,CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1,val,5,1,1,317314
pos,POS-C003530,CC(C)OC(=O)OCOP(=O)(CO[C@H](C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C,val,32,1,1,272388
pos,POS-C003536,CC(C)OC(=O)c1ccc2nc(NC(=O)c3cccnc3)sc2c1,val,5,1,1,162382
pos,POS-C003539,CC(C)OC1CCC(NC(=O)c2ncc3cc(Cl)ccn23)CC1,val,8,1,1,185881
pos,POS-C003546,CC(C)OCCCNC(=O)CCc1nnc2c3cc(-c4ccccc4)nn3ccn12,val,5,1,1,341387
pos,POS-C003547,CC(C)OCCCNC(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2,val,5,1,1,196615
pos,POS-C003550,CC(C)OCCCn1c(SCC2CC2)nc2ccccc2c1=O,val,8,1,1,531421
pos,POS-C003552,CC(C)OCc1ccc(C(=O)N2CCC(N3c4ccccc4N(C)S3(=O)=O)CC2)o1,val,8,1,1,323250
pos,POS-C003559,CC(C)Oc1ccc(-c2[nH]nc3ncnc(N)c23)cc1F,val,4,1,1,61347
pos,POS-C003560,CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCN)cc1,val,5,1,1,194182
pos,POS-C003564,CC(C)Oc1ccc(-n2cnc3cc(/C=C/c4ccc(C(C)(C)O)cc4)ccc32)cc1,val,8,1,1,552103
pos,POS-C003566,CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O,val,4,1,1,499051
pos,POS-C003580,CC(C)Oc1ccc(C(=O)NCC(C)N(C)C2CC2)cn1,val,8,1,1,153505
pos,POS-C003586,CC(C)Oc1ccc(C(=O)NCc2ccco2)cc1Br,val,5,1,1,91852
pos,POS-C003600,CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1,val,5,1,1,261689
pos,POS-C003603,CC(C)Oc1ccc(NC(=O)C(C(C)C)n2cccc2)cc1,val,5,1,1,230727
pos,POS-C003604,CC(C)Oc1ccc(NC(=O)c2cc(C3CC3)n(C)n2)cc1C(N)=O,val,8,1,1,225765
pos,POS-C003608,CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,val,16,1,1,205206
pos,POS-C003616,CC(C)Oc1ccccc1C(=O)NC(=S)NCc1cccnc1,val,5,1,1,524168
pos,POS-C003617,CC(C)Oc1ccccc1CNC(=O)N[C@H]1c2ccccc2C[C@H]1O,val,5,1,1,483784
pos,POS-C003620,CC(C)Oc1cncc(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1,val,8,1,1,281745
pos,POS-C003624,CC(C)Oc1ncc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1Cl,val,5,1,1,332477
pos,POS-C003628,CC(C)Oc1nccnc1N1CCCC1c1cccnc1,val,8,1,1,143290
pos,POS-C003648,CC(C)SCc1nnc2sc(-c3cccc4cccnc34)nn12,val,8,1,1,124903
pos,POS-C003649,CC(C)SCc1nnc2sc(CSc3ccccc3)nn12,val,8,1,1,67434
pos,POS-C003658,CC(C)Sc1nc2sc(-c3ccccc3)cc2c(=O)n1N,val,10,1,2,91034
pos,POS-C003659,CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,val,16,1,1,511508
pos,POS-C003661,CC(C)[C@@H](C(=O)NCCc1c[nH]c2ccccc12)n1nnc2ccccc2c1=O,val,5,1,1,336612
pos,POS-C003680,CC(C)[C@@H]1COC(C(C)(C)C2=N[C@H](C(C)C)CO2)=N1,val,5,1,1,515286
pos,POS-C003689,CC(C)[C@@](O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1cn[nH]n1,val,5,1,1,206307
pos,POS-C003714,CC(C)[C@H](NC(=O)N[C@H]1c2ccccc2OC[C@H]1CO)C(F)(F)F,val,5,1,1,144992
pos,POS-C003718,CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1,val,5,1,1,545765
pos,POS-C003719,CC(C)[C@H](NC(=O)[C@H](C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,val,5,1,1,475880
pos,POS-C003724,CC(C)[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)cccc1F,val,4,1,1,384502
pos,POS-C003727,CC(C)[C@H](O)C(=O)N[C@@H](C)C(=O)N[C@@H]1C(=O)N(C)CCc2ccccc21,val,5,1,1,270257
pos,POS-C003730,CC(C)[C@H]1C(=O)Nc2ccccc2N1C(=O)N[C@@H](Cc1ccccc1)C(=O)O,val,5,1,1,315902
pos,POS-C003731,CC(C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C,val,8,1,1,554928
pos,POS-C003733,CC(C)[C@H]1COC(C2(C3=N[C@@H](C(C)C)CO3)CCCCC2)=N1,val,10,1,1,477379
pos,POS-C003735,CC(C)[C@H]1COC(c2cc(C(F)(F)F)ccn2)=N1,val,8,1,1,25253
pos,POS-C003736,CC(C)[C@H]1COC(c2ccc(C(F)(F)F)cn2)=N1,val,8,1,1,25261
pos,POS-C003737,CC(C)[C@H]1OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C1=O,val,5,1,1,422514
pos,POS-C003741,CC(C)[C@]1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N[C@@H]2CCc3cc(Br)ccc32)C1,val,8,1,1,399153
pos,POS-C003750,CC(C)c1c(C(=O)O)cnn1-c1ccc(F)cc1,val,8,1,1,40130
pos,POS-C003755,CC(C)c1c(NCc2cnnn2C)cnn1-c1ccccc1Cl,val,8,1,1,137103
pos,POS-C003761,CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O,val,6,1,1,283343
pos,POS-C003770,CC(C)c1cc(C(=O)N(C)Cc2cccc3ccccc23)n[nH]1,val,8,1,1,255538
pos,POS-C003771,CC(C)c1cc(C(=O)N/N=C/c2cc3c(cc2Cl)OCO3)c(O)c(C(C)C)c1,val,7,1,1,487253
pos,POS-C003772,CC(C)c1cc(C(=O)N2CC(OCc3cccc4ccccc34)C2)no1,val,8,1,1,313125
pos,POS-C003785,CC(C)c1cc(C(=O)N[C@@H]2C=C[C@H](CO)C2)nn1-c1ccccc1,val,5,1,1,480242
pos,POS-C003792,CC(C)c1cc(C(=O)O)nn1-c1ccccn1,val,7,1,1,25414
pos,POS-C003794,CC(C)c1cc(C(=O)O)nn1C(C)(C)C,val,8,1,1,18429
pos,POS-C003825,CC(C)c1ccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)cc1,val,5,1,1,353489
pos,POS-C003828,CC(C)c1ccc(-n2nnc(C(=O)NC3CCCC3)c2N)cc1,val,5,1,1,191042
pos,POS-C003831,CC(C)c1ccc(/C=N\NC(=O)c2ccc(O)cc2)cc1,val,8,1,1,171419
pos,POS-C003837,CC(C)c1ccc(C(=O)NC2(CC(=O)O)CCOCC2)nc1,val,8,1,1,148587
pos,POS-C003847,CC(C)c1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)cc1,val,8,1,1,381585
pos,POS-C003854,CC(C)c1ccc(Cn2nccc2NC(=O)N2CCOC3(CCCOC3)C2)cc1,val,8,1,1,345142
pos,POS-C003857,CC(C)c1ccc(NC(=O)CN2C(=O)C3CCCCN3c3ccc(C(=O)N4CCOCC4)cc32)cc1,val,5,1,1,399775
pos,POS-C003868,CC(C)c1ccc(OCC(=O)N2CCCC2)c(Br)c1,val,8,1,1,105097
pos,POS-C003869,CC(C)c1ccc(OCC(=O)N2CCCN(C3CCOC3)CC2)cc1,val,8,1,1,300958
pos,POS-C003872,CC(C)c1ccc(OCC(=O)NC2CN(c3ccccn3)C2)cc1,val,8,1,1,480432
pos,POS-C003873,CC(C)c1ccc(OCC(=O)NCC2CC(=O)N(c3ccc4c(c3)OCO4)C2)cc1,val,8,1,1,355933
pos,POS-C003880,CC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCCC(CN4CCCC4)C3)c(C(=O)O)c2)cc1,val,5,1,1,381776
pos,POS-C003894,CC(C)c1cccc(O)c(=O)c1,val,8,1,1,2986
pos,POS-C003895,CC(C)c1cccc(OC(C(=O)N2CCC(C(N)=O)CC2)c2ccccc2)c1,val,5,1,1,357653
pos,POS-C003897,CC(C)c1cccc(S(=O)(=O)NC(=O)CCC2Cc3ccccc3NC2=O)c1,val,5,1,1,317847
pos,POS-C003899,CC(C)c1ccccc1C(=O)NC1CCOC2(C1)CC(C(=O)O)C2,val,5,1,1,267964
pos,POS-C003902,CC(C)c1ccccc1NC(=O)CN1CCC(Cc2cnn(C)c2)C1,val,8,1,1,299116
pos,POS-C003920,CC(C)c1csc(-c2ccc(S(=O)(=O)NCCN3CCCCC3C)s2)n1,val,8,1,1,235973
pos,POS-C003938,CC(C)c1nc(CC(=O)O)n(C)n1,val,5,1,1,435906
pos,POS-C003952,CC(C)c1nc(NC(=O)c2cc3c(Cl)cccc3[nH]2)n[nH]1,val,13,1,2,453854
pos,POS-C003955,CC(C)c1nc(S(=O)(=O)N2CCC(c3ccsc3)C2)cn1C,val,8,1,1,108535
pos,POS-C003956,CC(C)c1nc(S(=O)(=O)NC(=O)[C@H]2OCC[C@H]2C)cn1C,val,5,1,1,52173
pos,POS-C003971,CC(C)c1nc2ccccc2n1C1CN(Cc2cccc(C#N)c2)C1,val,8,1,1,313405
pos,POS-C003975,CC(C)c1ncc(C(=O)O)s1,val,8,1,1,434514
pos,POS-C003982,CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1,val,8,1,1,487847
pos,POS-C003989,CC(C)c1ncnc(N(C)CC2CN(C(=O)OC(C)(C)C)C2)c1F,val,8,1,1,471651
pos,POS-C003990,CC(C)c1ncncc1C(=O)NC1CCOC(C)(C)C1,val,8,1,1,112259
pos,POS-C003991,CC(C)c1ncncc1C(=O)NCC(C)(C)C(=O)O,val,5,1,1,50157
pos,POS-C004005,CC(C)c1nnc(C2CCN(S(=O)(=O)c3ccccc3)CC2)o1,val,8,1,1,145875
pos,POS-C004007,CC(C)c1nnc(N2CCC(COc3ccc4nnc(C5CC5)n4n3)C2)s1,val,5,1,1,229637
pos,POS-C004017,CC(C)c1nnc2c(=O)n(CC(=O)N3CCN(c4ccc(F)cc4)CC3)c3ccccc3n12,val,5,1,1,366443
pos,POS-C004038,CC(C)c1noc(CN2CCC(COc3cnccn3)CC2)n1,val,5,1,1,151549
pos,POS-C004043,CC(C)c1noc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)n1,val,8,1,1,229278
pos,POS-C004057,CC(C)c1nsc(N2CCN(c3nc4ccccc4o3)CC2)n1,val,8,1,1,140426
pos,POS-C004071,CC(C)c1scnc1C(=O)O,val,5,1,1,434509
pos,POS-C004073,CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,val,13,1,1,549122
pos,POS-C004094,CC(C)n1cc(C(=O)N2CCOc3cc(O)ccc3C2)cn1,val,5,1,1,138367
pos,POS-C004099,CC(C)n1cc(CC(=O)O)c2ccccc21,val,8,1,1,44000
pos,POS-C004100,CC(C)n1cc(CN2CCCC(CCC(=O)O)C2)cn1,val,8,1,1,114286
pos,POS-C004105,CC(C)n1cc2c(n1)C(NC(=O)Cc1c[nH]c3cccc(Cl)c13)CCC2,val,8,1,1,288809
pos,POS-C004109,CC(C)n1ccc(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3)C2)n1,val,8,1,1,221080
pos,POS-C004112,CC(C)n1ccc(C(=O)NCC2CCCCO2)n1,val,8,1,1,51937
pos,POS-C004116,CC(C)n1ccc(CC(=O)N2CCCC(c3ccnn3C)C2)n1,val,8,1,1,194952
pos,POS-C004125,CC(C)n1cccc1CNC(=O)COc1cccc2c1ccn2C,val,5,1,1,480440
pos,POS-C004130,CC(C)n1cnc(S(=O)(=O)N(C)C2CN(Cc3noc4ccc(Cl)cc34)C2)c1,val,16,1,2,223481
pos,POS-C004134,CC(C)n1cnc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)c1,val,8,1,1,301894
pos,POS-C004138,CC(C)n1cnc(S(=O)(=O)N2CCN(c3ncnc(-c4ccccc4)c3F)CC2)c1,val,8,1,1,483620
pos,POS-C004149,CC(C)n1cnc2cc(C(=O)O)ccc21,val,8,1,1,13028
pos,POS-C004150,CC(C)n1cnc2cc(CNC(=O)Cc3c[nH]c4ccccc34)ccc21,val,8,1,1,313558
pos,POS-C004165,CC(C)n1nc(-c2ccco2)cc1NC(=O)Cc1cncnc1,val,8,1,1,131702
pos,POS-C004170,CC(C)n1nc(C(=O)O)c2ccccc2c1=O,val,5,1,1,24443
pos,POS-C004172,CC(C)n1nc(I)c2c(N)ncnc21,val,8,1,1,434824
pos,POS-C004174,CC(C)n1ncc(C(=O)Nc2ccc(Cl)cc2)c1N,val,5,1,1,42978
pos,POS-C004178,CC(C)n1ncc2c(C(=O)O)cc(C3CC3)nc21,val,8,1,1,43386
pos,POS-C004182,CC(C)n1ncc2cnc(Nc3cc(C4CCNC4)nc(N4CCC(F)(F)C4)n3)cc21,val,5,1,1,321378
pos,POS-C004185,CC(C)n1nccc1C(=O)N1CCCC1c1cccnc1,val,8,1,1,143316
pos,POS-C004188,CC(C)n1nccc1C(=O)O,val,9,1,1,557874
pos,POS-C004195,CC(C)n1ncnc1N1C(=O)CN(CCc2ccccc2)C1=O,val,8,1,1,139966
pos,POS-C004198,CC(C)n1nnc2ccc(NC(=O)CCn3cccc3)cc2c1=O,val,10,1,2,177281
pos,POS-C004202,CC(C1CC1)N(Cc1ccccc1)C(=O)CC(N)c1ccccc1,val,8,1,1,321512
pos,POS-C004206,CC(C1CC1)n1nccc1NC(=O)c1coc(C2CCOCC2)n1,val,8,1,1,188472
pos,POS-C004215,CC(CC(=O)Nc1ccc(Br)cc1)n1cncn1,val,5,1,1,24901
pos,POS-C004218,CC(CC(=O)O)C1CCCN(S(=O)(=O)c2ccc(F)c(F)c2F)C1,val,5,1,1,98750
pos,POS-C004231,CC(CC12CCCN1C(=O)C1CCCN1C2=O)OC(N)=O,val,5,1,1,77051
pos,POS-C004236,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,8,1,1,419926
pos,POS-C004238,CC(CCCNCCO)Nc1ccnc2cc(Cl)ccc12,val,8,1,1,520524
pos,POS-C004239,CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cccnc1,val,5,1,1,294539
pos,POS-C004240,CC(CCNC(=O)N1CC(C(C)(C)O)C1)c1cccc(C(F)(F)F)c1,val,8,1,1,232717
pos,POS-C004263,CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,val,16,1,2,526059
pos,POS-C004269,CC(CN1CCCC1=O)NC(=O)NCc1cccc(Cl)c1Cl,val,5,1,1,101848
pos,POS-C004272,CC(CN1CCCCC1)NC(=O)NC1c2ccccc2CC12CCOCC2,val,8,1,1,346428
pos,POS-C004286,CC(CNC(=O)NCC1(N2CCOCC2)CCCCC1)N1CCOCC1,val,8,1,1,273327
pos,POS-C004296,CC(CNC(=O)c1cccc2[nH]c(=O)oc12)c1cccc(F)c1,val,5,1,1,161887
pos,POS-C004304,CC(CNCc1ccc(Br)cc1)Oc1ccccn1,val,8,1,1,94837
pos,POS-C004306,CC(CNCc1cccc(Cl)c1Cl)Oc1ccccn1,val,8,1,1,513274
pos,POS-C004313,CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,val,8,1,1,280810
pos,POS-C004317,CC(CS(=O)(=O)c1ccc(Br)cc1)N1CCCCC1,val,8,1,1,75063
pos,POS-C004318,CC(CS(=O)(=O)c1cccc2cccnc12)N1CCCCC1,val,8,1,1,186599
pos,POS-C004324,CC(Cc1ccc(Cl)cc1Cl)NC(=O)N1CCNC(=O)C1,val,5,1,1,67964
pos,POS-C004329,CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,val,16,1,1,251800
pos,POS-C004359,CC(Cn1cnc2ccccc21)C(=O)O,val,8,1,1,12994
pos,POS-C004368,CC(N(C)Cc1nnc2n1CCCCC2)C(C)(C)O,val,8,1,1,511897
pos,POS-C004383,CC(N)CC(=O)NCc1cccnc1Oc1cccc(S(C)(=O)=O)c1,val,8,1,1,183996
pos,POS-C004385,CC(N)CC(=O)Nc1ccc(Oc2ccc(C(F)(F)F)cc2)nc1,val,8,1,1,126131
pos,POS-C004387,CC(N)CCCC(C)(C)O,val,10,1,1,436624
pos,POS-C004388,CC(N)CCNS(=O)(=O)c1ccc2c(c1)CCCC2,val,8,1,1,77869
pos,POS-C004396,CC(NC(=O)C(F)(F)C(F)(F)C(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2,val,8,1,1,346081
pos,POS-C004399,CC(NC(=O)C(c1ccccc1)N1CCC(O)CC1)C(=O)NCc1ccccc1,val,6,1,1,358749
pos,POS-C004420,CC(NC(=O)C1CCN(Cc2cn(C)c3ccccc23)CC1)c1ccc(F)cc1,val,5,1,1,368588
pos,POS-C004429,CC(NC(=O)C1c2ccccc2Oc2ccccc21)C1CC2CCC1C2,val,8,1,1,355389
pos,POS-C004437,CC(NC(=O)CC1CCCCC1)C(=O)NC1CCN(c2ccccn2)C1,val,5,1,1,301058
pos,POS-C004441,CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,val,8,1,1,468831
pos,POS-C004456,CC(NC(=O)Cc1cccn1-c1cccc(Cl)c1)c1cccnc1,val,8,1,1,244847
pos,POS-C004481,CC(NC(=O)NC1CC(C(=O)O)C1)C1CCCCC1,val,5,1,1,79030
pos,POS-C004488,CC(NC(=O)Nc1ccc2c(c1)C(=O)NC2=O)c1ccc(C#N)cc1,val,3,1,1,200735
pos,POS-C004502,CC(NC(=O)c1cc2ccccn2c1)C(=O)N1CCCCC1C,val,5,1,1,227453
pos,POS-C004503,CC(NC(=O)c1cc2ncccn2n1)C1CCN(CC(F)(F)F)CC1,val,8,1,1,141784
pos,POS-C004510,CC(NC(=O)c1ccc(Cl)cc1)c1nnc2ccccn12,val,8,1,1,512334
pos,POS-C004522,CC(NC(=O)c1ccccc1)C(=O)O,val,5,1,1,2145
pos,POS-C004528,CC(NC(=O)c1ccco1)C(=O)N1CCCC(CCC(=O)O)C1,val,5,1,1,148704
pos,POS-C004535,CC(NC(=O)c1cn(C)c2c(=O)n(Cc3ccccc3)c(=O)[nH]c12)c1ccccc1,val,5,1,1,351225
pos,POS-C004548,CC(NC(CCO)C1CCCCC1)c1ccc(=O)[nH]n1,val,8,1,1,114278
pos,POS-C004552,CC(NC1CCOC2(CCC2)C1)C(C)(C)n1cncn1,val,8,1,1,114857
pos,POS-C004560,CC(NCc1ccc(-c2ccccc2)cc1)C(O)c1ccccc1,val,8,1,1,336885
pos,POS-C004568,CC(NS(C)(=O)=O)c1nnc(N2CC=C(c3cccc(Cl)c3)CC2)n1C,val,8,1,1,186000
pos,POS-C004570,CC(Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1ccsc1,val,5,1,1,42376
pos,POS-C004594,CC(O)(CCc1ccccc1)CNC(=O)c1ccc(Cl)cc1,val,5,1,1,216311
pos,POS-C004601,CC(O)(CNC(=O)CCCc1ccc2[nH]c(=O)[nH]c2c1)C(=O)O,val,5,1,1,103489
pos,POS-C004605,CC(O)(CNC(=O)Cc1ccc(F)cc1)Cc1ccsc1,val,5,1,1,134347
pos,POS-C004609,CC(O)(CNC(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2,val,5,1,1,213189
pos,POS-C004624,CC(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F,val,8,1,1,201295
pos,POS-C004651,CC(O)CCNC(=O)Nc1ccccc1N1CC2CCC1C2,val,8,1,1,194267
pos,POS-C004659,CC(O)Cc1cn(CCc2nc3ccccc3c(=O)[nH]2)nn1,val,8,1,1,97375
pos,POS-C004661,CC(O)[C@H](C)[C@H](N)C(=O)O,val,5,1,1,429090
pos,POS-C004662,CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1,val,13,1,1,248477
pos,POS-C004666,CC(O)c1ccc(-c2ccc(CNn3nnnc3N)o2)cc1,val,5,1,1,67522
pos,POS-C004681,CC(OC(=O)c1ccccc1C(=O)O)c1ccccc1C(F)(F)F,val,5,1,1,157892
pos,POS-C004684,CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,val,5,1,1,471848
pos,POS-C004686,CC(Oc1cc(Cl)ccc1Cl)C(=O)N/N=C/c1ccnn1C,val,5,1,1,60323
pos,POS-C004687,CC(Oc1ccc(-c2ccccc2)cc1)C(=O)NCc1cccs1,val,5,1,1,280779
pos,POS-C004691,CC(Oc1ccc(Cl)cc1)C(=O)N/N=C/c1ccsc1,val,5,1,1,58842
pos,POS-C004705,CC(Oc1ccc2c(c1)OCO2)C(=O)N1CCC(n2nccn2)CC1,val,13,1,2,181227
pos,POS-C004729,CC(Oc1ccccc1)C(=O)N1CCCN(C2CCSC2)CC1,val,8,1,1,234845
pos,POS-C004737,CC(Oc1ccccc1)C(=O)NCC1CCN(c2cnccn2)CC1,val,8,1,1,265436
pos,POS-C004747,CC(Oc1ccccc1)C(=O)NCc1ccnc(-c2ccsc2)c1,val,8,1,1,246148
pos,POS-C004748,CC(Oc1ccccc1)C(=O)NCc1cncc(-c2cccs2)c1,val,8,1,1,246164
pos,POS-C004756,CC(Oc1ccccc1)C(=O)Nc1ncccc1OCc1ccccc1,val,8,1,1,308647
pos,POS-C004771,CC(Oc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)c1ccccc1,val,8,1,1,353616
pos,POS-C004781,CC(c1cc(F)ccc1F)N(C)C(=O)c1cnc(C2(C)OCCO2)s1,val,8,1,1,170532
pos,POS-C004785,CC(c1ccc(Cl)cc1)N1CCc2c(n(C)[nH]c2=O)C1,val,5,1,1,98193
pos,POS-C004792,CC(c1ccccc1)C(N)C(=O)O,val,5,1,1,3654
pos,POS-C004799,CC(c1ccccc1)N1CCC1C(O)(c1ccccc1)c1ccccc1,val,8,1,1,366832
pos,POS-C004807,CC(c1ccccc1F)N1CCC(C(=O)Nc2ccc3c(c2)OCO3)CC1,val,8,1,1,542413
pos,POS-C004842,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)NCc1cccc(OC)c1,val,5,1,1,389690
pos,POS-C004845,CC/C=C\C[C@H]1C(=O)C=C[C@@H]1CCCCCCCC(=O)O,val,8,1,1,237204
pos,POS-C004852,CC1(C(=O)NC2CC(=O)N(C3CC3c3ccccc3)C2)CCC(=O)NC1,val,8,1,1,484361
pos,POS-C004860,CC1(C(=O)Nc2nc3c(s2)CNCC3)CCCC1,val,5,1,1,50464
pos,POS-C004876,CC1(C(=O)O)CCN(C(=O)c2ccccc2)CC1,val,8,1,1,70080
pos,POS-C004882,CC1(C)C(=O)N2c3ccccc3C(O)(CC(C(=O)O)n3cnc4ccccc4c3=O)C2N1O,val,10,1,1,351435
pos,POS-C004888,CC1(C)C(=O)Nc2cc(C(=O)NCc3cccc(N4CCOCC4)n3)ccc21,val,8,1,1,318406
pos,POS-C004893,CC1(C)C(C(=O)N2CCC(C(=O)O)CC2)C1(C)C,val,8,1,1,511653
pos,POS-C004897,CC1(C)C(O)CC[C@@]2(C)C1CC[C@](C)(O)C2COc1ccc2ccc(=O)oc2c1,val,13,1,1,549829
pos,POS-C004901,CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,val,13,1,1,459529
pos,POS-C004911,CC1(C)C=Cc2c(ccc3c(=O)cc(-c4ccccc4)oc23)O1,val,6,1,1,275869
pos,POS-C004921,CC1(C)CC(=O)C2=C(C1)N(CC1CCCO1)C(=O)C2(NC(=O)c1cccs1)C(F)(F)F,val,8,1,1,315243
pos,POS-C004925,CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2c1ccccn1,val,13,1,1,538874
pos,POS-C004949,CC1(C)CC(NC(=O)C23CCC(C)(C2Br)C3(C)C)CC(C)(C)N1,val,5,1,1,273060
pos,POS-C004953,CC1(C)CC(NC(=O)COc2ccc3ccccc3c2)CC(C)(C)N1,val,8,1,1,488572
pos,POS-C004954,CC1(C)CC(NC(=O)Cn2ccc3ccccc32)CCO1,val,5,1,1,186504
pos,POS-C004973,CC1(C)CC(NC(=O)c2cnn(-c3ccccc3F)c2)CCO1,val,8,1,1,179300
pos,POS-C004980,CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1,val,8,1,1,342352
pos,POS-C004984,CC1(C)CC1C(=O)N1CC2CN(c3ccc(C#N)cn3)CC2C1,val,8,1,1,475557
pos,POS-C004985,CC1(C)CC1C(=O)N1CCC(Oc2ncc(-c3ccncc3)cn2)CC1,val,8,1,1,293187
pos,POS-C005003,CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(/C=C/c3ccc(C(=O)O)cc3)cc21,val,8,1,1,552181
pos,POS-C005008,CC1(C)CCC(CNC(=O)Cc2nc3ncccn3n2)CC1,val,8,1,1,151314
pos,POS-C005009,CC1(C)CCC(CNc2ncnc3ccc(F)cc23)O1,val,8,1,1,98782
pos,POS-C005018,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,val,3,1,1,423209
pos,POS-C005023,CC1(C)CCCC1c1nc(Cc2ccc3cn[nH]c3c2)no1,val,5,1,1,180744
pos,POS-C005031,CC1(C)CCCN1C(=O)c1ccn(Cc2ccccc2)n1,val,8,1,1,182821
pos,POS-C005032,CC1(C)CCCNC1C(=O)NCc1ccccc1OC(F)(F)F,val,7,1,1,463508
pos,POS-C005033,CC1(C)CCCNC1C(=O)O,val,8,1,1,501954
pos,POS-C005045,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,val,5,1,1,555779
pos,POS-C005054,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,val,3,1,1,426769
pos,POS-C005059,CC1(C)CC[C@]23CO[C@@]4(CCC5[C@@]6(C)CC[C@H](O[C@@H]7OC[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]7O[C@H](CO)[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@@](C)(CO)C6CC[C@@]5(C)[C@]4(C)C[C@H]2OC2OCC(O)C(O)C2O)C3C1,val,5,1,1,557133
pos,POS-C005070,CC1(C)CN(C(=O)C2CC2)CCN1S(=O)(=O)c1cncc(F)c1,val,10,1,1,459449
pos,POS-C005074,CC1(C)CN(C(=O)Cn2c(=O)cnc3ccccc32)C1c1ccccc1,val,5,1,1,311006
pos,POS-C005076,CC1(C)CN(C(=O)NCc2ccccc2Cn2cccn2)CCCN1,val,5,1,1,270512
pos,POS-C005084,CC1(C)CN(C(=O)c2ccc(S(C)(=O)=O)cc2)C1c1ccccc1,val,5,1,1,257593
pos,POS-C005089,CC1(C)CN(c2ncnc3[nH]ncc23)Cc2ccccc2O1,val,8,1,1,131655
pos,POS-C005090,CC1(C)CN(c2ncnc3sc4c(c23)CCC4)CCS1(=O)=O,val,6,1,1,514177
pos,POS-C005092,CC1(C)CNC(=O)C1NCc1nnc(-c2ccccc2)o1,val,8,1,1,100093
pos,POS-C005107,CC1(C)C[C@@H]1C(=O)NC[C@H]1CC[C@H](c2ccccc2)O1,val,8,1,1,191647
pos,POS-C005115,CC1(C)Cc2c(ccc3ccccc23)C(NNC(=O)c2ccc(Br)cc2)=N1,val,4,1,1,330965
pos,POS-C005121,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCCN4CCOCC4)cc3)c2O1,val,8,1,1,494267
pos,POS-C005133,CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21,val,5,1,1,465701
pos,POS-C005135,CC1(C)OC1COc1c2ccoc2cc2oc(=O)ccc12,val,5,1,1,122173
pos,POS-C005137,CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C2=CC(=O)OC(c4ccoc4)C2(C)CCC13,val,5,1,1,387690
pos,POS-C005157,CC1(C)Oc2cc3oc(=O)ccc3cc2C[C@@H]1O,val,5,1,1,62436
pos,POS-C005177,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,val,5,1,1,495258
pos,POS-C005178,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,val,13,1,1,542889
pos,POS-C005186,CC1(C)[C@H](C(=O)O)[C@H]1c1ccncc1Cl,val,8,1,1,12639
pos,POS-C005195,CC1(CC(=O)N/N=C/c2c(Cl)cccc2Cl)OCCO1,val,4,1,1,41138
pos,POS-C005199,CC1(CCN2CCCCC2)C(=O)CCc2ccccc21,val,5,1,1,476883
pos,POS-C005222,CC1(N)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1,val,5,1,1,170005
pos,POS-C005228,CC1(NC(=O)Nc2cnc(-c3ccccc3)nc2)CCC1,val,8,1,1,135482
pos,POS-C005229,CC1(NC(=O)c2ccc(-c3ccc(F)cc3)o2)CCOCC1,val,5,1,1,171224
pos,POS-C005231,CC1(NC(=O)c2ccc3c(c2)S(=O)(=O)Nc2ncnn2-3)CCC1,val,5,1,1,64550
pos,POS-C005232,CC1(NC(=O)c2cccc(C(=O)O)n2)CCC1,val,8,1,1,450029
pos,POS-C005235,CC1(NC(=O)c2csc(S(N)(=O)=O)c2)CCOC1,val,5,1,1,4536
pos,POS-C005236,CC1(NS(=O)(=O)c2cc(Cl)cnc2N)CCOC1,val,5,1,1,4249
pos,POS-C005240,CC1(O)CCCN(C(=O)NC2CCN(c3ccccc3)C2=O)C1,val,8,1,1,190060
pos,POS-C005245,CC1(O)CCN(C2CCN(C(=O)CCNC(=O)c3cc4ccccc4[nH]3)CC2)C1,val,8,1,1,345134
pos,POS-C005261,CC1(c2cccc(CNC(=O)CN3C(=O)Cn4c(cc5ccccc54)C3=O)c2)NC(=O)NC1=O,val,5,1,1,363308
pos,POS-C005262,CC1(c2cccc(NC(=O)CCC3CCNCC3)c2)NC(=O)NC1=O,val,8,1,1,231627
pos,POS-C005268,CC1(c2nc(-c3ccnc(N4CCOCC4)c3)no2)CC1,val,8,1,1,100190
pos,POS-C005277,CC12CCC(C(=O)NCCCCCNC(=O)C34CCC(C)(C(=O)C3)C4(C)C)(CC1=O)C2(C)C,val,8,1,1,396806
pos,POS-C005294,CC1=C(C(=O)Nc2cc3cn[nH]c3cc2F)C(c2ccc(Cl)cc2F)N=C(c2ccnc(Cl)c2)N1,val,7,1,1,361515
pos,POS-C005298,CC1=C(C(=O)Nc2cccc(C)n2)C(c2ccsc2)C2=C(CCCC2=O)N1,val,5,1,1,311179
pos,POS-C005299,CC1=C(C(=O)Nc2ccccc2)C(c2ccc(C)o2)NC(=S)N1,val,5,1,1,167449
pos,POS-C005300,CC1=C(C(=O)Nc2ccccc2)C(c2ccccc2)NC(=S)N1C,val,5,1,1,249929
pos,POS-C005302,CC1=C(C(=O)Nc2ccccc2)SCCO1,val,5,1,1,25750
pos,POS-C005310,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)C3=CCC=CC3)[C@H]2SC1,val,5,1,1,139370
pos,POS-C005315,CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1,val,16,1,1,412453
pos,POS-C005317,CC1=C(C(=O)OC(C)C)C(c2cccnc2)n2nnnc2N1,val,13,1,2,67463
pos,POS-C005341,CC1=C(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C12,val,8,1,1,422768
pos,POS-C005348,CC1=C(CC[C@@H](C)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)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]7O[C@@H](C)[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]12,val,8,1,1,500311
pos,POS-C005356,CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21,val,8,1,1,402730
pos,POS-C005358,CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)Cc2cccs2)CC1,val,5,1,1,315835
pos,POS-C005379,CC1=CC(=O)C2C(C)(C)CCC[C@@]2(C)C1CC[C@@](C)(O)[C@H](O)CO,val,10,1,1,302173
pos,POS-C005386,CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/C(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,10,1,1,272537
pos,POS-C005387,CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,273050
pos,POS-C005393,CC1=CC(=O)CC2C1(O)CCC(C)C21CC(c2ccoc2)OC1=O,val,8,1,1,260947
pos,POS-C005400,CC1=CC(C)(C)Nc2ccc(OC(=O)CN3C(=O)CCC3=O)cc21,val,8,1,1,217947
pos,POS-C005417,CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,val,5,1,1,515328
pos,POS-C005425,CC1=NC(C)C(=O)Nc2cc(Br)ccc21,val,5,1,1,447690
pos,POS-C005431,CC1=NN(C(=O)c2c(Cl)c(C)nn2C)C(O)(C(F)(F)F)C1,val,13,1,1,12477
pos,POS-C005432,CC1=NN(C(=O)c2ccc(Br)cc2)C(O)(C(C)(C)C)C1,val,5,1,1,101781
pos,POS-C005433,CC1=NN(C(=O)c2ccc(C(C)(C)C)cc2)C(O)(c2cccnc2)C1,val,5,1,1,289597
pos,POS-C005436,CC1=NN(C)C(=O)C1CC(=O)O,val,8,1,1,558053
pos,POS-C005437,CC1=NN(c2ccc(C(=O)O)cc2)C(=O)/C1=C\c1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1,val,5,1,1,362048
pos,POS-C005439,CC1=NN(c2ccc(C(=O)O)cc2)CC1,val,8,1,1,13049
pos,POS-C005441,CC1=NN(c2ccccc2)C(=O)C1,val,13,1,1,502678
pos,POS-C005442,CC1=NN(c2ccccc2)C(=O)C1/C(=N/NC(=O)c1ccc(Cl)cc1)C(F)(F)F,val,8,1,1,239150
pos,POS-C005448,CC1=NNC(=O)C1CCNC(=O)c1nn(C)c2c1C[C@H](C)O[C@@H]2C,val,8,1,1,151654
pos,POS-C005450,CC1=NOC(CNc2nc(-c3cccnc3)nc3c2CCC3)C1,val,8,1,1,176773
pos,POS-C005454,CC1=Nc2cccc(C(=O)O)c2C1(C)C,val,8,1,1,449611
pos,POS-C005468,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,val,8,1,1,549788
pos,POS-C005475,CC1CC(=O)C2=C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23O)C1,val,5,1,1,534197
pos,POS-C005480,CC1CC(=O)NC(=S)N1c1ccc(Oc2ccccc2)cc1,val,5,1,1,164563
pos,POS-C005484,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,val,8,1,1,370587
pos,POS-C005487,CC1CC(C(=O)N2CCC(C3CCOC3)C2)CC(=O)N1,val,5,1,1,515167
pos,POS-C005491,CC1CC(C(=O)O)CN(C(=O)Cc2ccc3c(c2)CCCO3)C1,val,8,1,1,229860
pos,POS-C005499,CC1CC(C)CC2(C1)NC(=O)N(CC(=O)Nc1ccc3nccnc3c1)C2=O,val,8,1,1,290661
pos,POS-C005506,CC1CC(C)CN(C(C)(C)CNC(=O)NCCc2ccccn2)C1,val,8,1,1,272899
pos,POS-C005516,CC1CC(C)CN(c2ncnc3c2cnn3-c2ccc(F)cc2)C1,val,6,1,1,216822
pos,POS-C005517,CC1CC(C)CN(c2nnc(C3CCC3)n2CC(=O)N(C)C)C1,val,8,1,1,197525
pos,POS-C005531,CC1CC(NS(=O)(=O)c2cc(F)ccc2NCC(=O)N(C)C)C1,val,5,1,1,460195
pos,POS-C005541,CC1CC1C(=O)NCC(=O)O,val,5,1,1,431481
pos,POS-C005544,CC1CC1C(=O)Nc1n[nH]c2nc(C(F)(F)F)ccc12,val,8,1,1,22478
pos,POS-C005546,CC1CC1c1nc(-c2ccccc2OC(F)(F)F)no1,val,5,1,1,36752
pos,POS-C005556,CC1CCC(C(C)C)C(OCC(O)CNC(C)(C)C)C1,val,5,1,1,197974
pos,POS-C005575,CC1CCC2(C)C(C(=O)O)=CCCC2C1(C)CCC(CCO)COC(=O)/C=C/c1ccc(O)c(O)c1,val,8,1,1,404172
pos,POS-C005588,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,8,1,1,400675
pos,POS-C005597,CC1CCCC(C)N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,val,8,1,1,478828
pos,POS-C005622,CC1CCCCN1C(=O)CN1CCN(C(=O)c2ccc[nH]2)CC1,val,8,1,1,195824
pos,POS-C005625,CC1CCCCN1C(=O)Cn1c(=O)sc2ccccc2c1=O,val,8,1,1,134906
pos,POS-C005635,CC1CCCCN1Cc1ccc(C(=O)O)s1,val,16,1,1,30789
pos,POS-C005636,CC1CCCCN1S(=O)(=O)N(C)CC(=O)O,val,5,1,1,443519
pos,POS-C005646,CC1CCCN(C(=O)COc2ccccc2)C1C(=O)O,val,5,1,1,104793
pos,POS-C005647,CC1CCCN(C(=O)Cc2cccn2-c2ccc(F)cc2)C1,val,8,1,1,220530
pos,POS-C005660,CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1,val,8,1,1,553505
pos,POS-C005667,CC1CCCN(S(=O)(=O)c2ccc(C(=O)O)cc2)C1,val,5,1,1,48103
pos,POS-C005673,CC1CCCN1C(=O)c1ccc(-c2nn[nH]n2)cc1,val,5,1,1,43777
pos,POS-C005674,CC1CCCN1S(=O)(=O)N[C@H](Cc1ccccc1)C(=O)O,val,5,1,1,75478
pos,POS-C005684,CC1CCN(C(=O)C2CCCN2C(=O)c2ccccc2)CC1,val,5,1,1,230722
pos,POS-C005694,CC1CCN(C(=O)CS(=O)(=O)c2cn(Cc3ccccc3Cl)c3ccccc23)CC1,val,5,1,1,354365
pos,POS-C005700,CC1CCN(C(=O)Cn2cc(C(O)c3ccccc3)nn2)CC1,val,5,1,1,187756
pos,POS-C005708,CC1CCN(C(=O)N2C[C@@H](CNC(=O)C3CC3)[C@H](c3cncn3C)C2)CC1,val,8,1,1,540969
pos,POS-C005715,CC1CCN(C(=O)c2c(C(=O)O)cnn2C)CC1,val,5,1,1,30343
pos,POS-C005728,CC1CCN(C(=O)c2cccc(OCCOc3ccccc3)c2)CC1,val,8,1,1,320972
pos,POS-C005735,CC1CCN(C2CC(=O)N(c3ccc4c(c3)OCO4)C2=O)CC1,val,8,1,1,524834
pos,POS-C005737,CC1CCN(C2CCC(NC(=O)CC3COc4ccccc4O3)CC2)CC1,val,8,1,1,546481
pos,POS-C005750,CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(O)c2)CC1,val,8,1,1,236809
pos,POS-C005760,CC1CCN(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)CC1,val,5,1,1,190552
pos,POS-C005764,CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)N4CCCCCC4)o3)cc2)CC1,val,4,1,1,488661
pos,POS-C005780,CC1CCN(c2cnn(-c3ccccc3)c(=O)c2Cl)CC1,val,7,1,1,133259
pos,POS-C005783,CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,val,5,1,1,530925
pos,POS-C005787,CC1CCN(c2nnc(-c3ccc4c(c3)OCCO4)n2C)CC1C,val,5,1,1,476345
pos,POS-C005790,CC1CCNC(=O)C1NC(=O)C1CCCCN1C(=O)c1ccc(Br)c(F)c1,val,5,1,1,261117
pos,POS-C005794,CC1CCOCCN1C(=O)Nc1cccc2c1OC(C)(C)C2,val,8,1,1,192482
pos,POS-C005806,CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C#N)C1,val,10,1,2,457782
pos,POS-C005810,CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,val,5,1,1,509015
pos,POS-C005816,CC1CCc2nc(N)c(C#N)c(-c3cccnc3)c2C1,val,6,1,1,127818
pos,POS-C005818,CC1CCc2nc(NC(=O)Cc3cccc4ccccc34)sc2C1,val,8,1,1,282760
pos,POS-C005827,CC1CN(C(=O)C2(c3ccc(F)cc3F)CCOCC2)CCN1c1nccn2cnnc12,val,5,1,1,337161
pos,POS-C005829,CC1CN(C(=O)C2CCCc3[nH]ncc32)CC(=O)N1C,val,5,1,1,75723
pos,POS-C005845,CC1CN(C(=O)Cn2cc(Br)ccc2=O)Cc2ccccc2O1,val,5,1,1,165961
pos,POS-C005849,CC1CN(C(=O)NC2CC(C)(C)NC(C)(C)C2)CC(C)(C)O1,val,7,1,1,197883
pos,POS-C005850,CC1CN(C(=O)NCC2(c3ccccc3)CCOCC2)CC(C)(C)O1,val,8,1,1,300934
pos,POS-C005856,CC1CN(C(=O)NCc2cccc(N3CCOCC3)n2)C(C)CO1,val,8,1,1,195905
pos,POS-C005869,CC1CN(C(=O)c2ccccc2OC(F)F)c2cccnc2O1,val,8,1,1,120365
pos,POS-C005882,CC1CN(C(=O)c2n[nH]c3ccccc23)CCCO1,val,8,1,1,68684
pos,POS-C005888,CC1CN(C)CCN1CC1CCN(C(=O)CC2CCCC2)CC1,val,8,1,1,273252
pos,POS-C005889,CC1CN(C)c2ccccc2N(S(=O)(=O)c2cncc(Cl)c2)C1,val,8,1,1,133347
pos,POS-C005899,CC1CN(CC2CCCN2C(=O)CNC(=O)c2ncccc2O)CC(C)O1,val,7,1,1,271461
pos,POS-C005903,CC1CN(Cc2cc(-c3ccc(Cl)cc3)no2)C(C)CO1,val,8,1,1,136680
pos,POS-C005941,CC1COc2ccccc2CN1C(=O)Nc1ccn(CC(F)F)n1,val,8,1,1,133831
pos,POS-C005963,CC1Cc2ccccc2N1C(=O)c1ccc(Cl)c(Cl)c1,val,5,1,1,118392
pos,POS-C005965,CC1Cc2ccccc2N1C(=O)c1nn(C)cc1I,val,8,1,1,61419
pos,POS-C005983,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,val,5,1,1,149939
pos,POS-C005994,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,13,1,1,412928
pos,POS-C006006,CC1OC2(CS1)CN1CCC2CC1,val,7,1,1,5818
pos,POS-C006007,CC1OC2OC3C(OCC(O)C3O)OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CC(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(COC(=O)CC(C)(O)CC(=O)OC1C(OC1OCC(O)C(O)C1O)C2O)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C3(C)CC4O,val,5,1,1,428343
pos,POS-C006013,CC1OCCC1C(=O)Nc1ncc(-c2ccc(F)cc2)s1,val,8,1,1,456996
pos,POS-C006021,CC1Oc2ccccc2N(CC(=O)NC2CCN(c3nccs3)CC2)C1=O,val,5,1,1,260311
pos,POS-C006023,CC1Oc2ccccc2OC1C(=O)N1CCC(OCC#CCN2CCN(C)CC2)CC1,val,8,1,1,371850
pos,POS-C006025,CC1Oc2ccccc2OC1C(=O)Nc1ccc(-c2ccc(N3CCCCC3)nn2)cc1,val,6,1,1,377430
pos,POS-C006030,CC1c2cc3c(cc2C2(CCCC2)CN1C(=O)Nc1ccc(F)c(C(N)=O)c1)OCCO3,val,8,1,1,549109
pos,POS-C006033,CC1c2ccsc2CCN1c1ccc(C#N)cn1,val,8,1,1,453716
pos,POS-C006037,CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC,val,8,1,1,483379
pos,POS-C006043,CCC(=O)N(CCN(C(=O)CC)c1ccccc1)c1ccccc1,val,16,1,1,292301
pos,POS-C006054,CCC(=O)N1CCCCC1C(=O)O,val,8,1,1,442991
pos,POS-C006064,CCC(=O)N1CCN(c2cc(N3CCOCC3)cnn2)CC1,val,8,1,1,112955
pos,POS-C006068,CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)N[C@H]2CCCN(C)C2)C1,val,8,1,1,395600
pos,POS-C006070,CCC(=O)N1CC[C@H](Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1,val,8,1,1,319609
pos,POS-C006074,CCC(=O)N1CCc2cc(N3CC(C(=O)N4CCN(c5ccccn5)CC4)CC3=O)ccc21,val,8,1,1,379643
pos,POS-C006076,CCC(=O)N1CCc2sc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)cc2C1,val,8,1,1,344356
pos,POS-C006077,CCC(=O)N1C[C@H]2OC(=O)N(C3CCN(CC(=O)N(C)C4CC4)CC3)[C@H]2C1,val,5,1,1,272375
pos,POS-C006088,CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,val,5,1,1,520405
pos,POS-C006112,CCC(=O)Nc1ccc(C(=O)NNC(=O)C2CCCCC2)cc1,val,5,1,1,190240
pos,POS-C006119,CCC(=O)Nc1ccc(OC(=O)c2ccccc2Br)cc1,val,5,1,1,515763
pos,POS-C006126,CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,val,5,1,1,379402
pos,POS-C006131,CCC(=O)Nc1nnc(SCc2ccc(C(C)(C)C)cc2)s1,val,5,1,1,146203
pos,POS-C006135,CCC(=O)OCc1cnc(C)c2oc(=O)c(C(=O)Nc3ccccc3OC)cc12,val,5,1,1,308851
pos,POS-C006136,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,13,1,1,407270
pos,POS-C006137,CCC(=O)O[C@@H]1CC(=O)O[C@H](C)C/C=C/C=C/[C@H](O)[C@H](C)C[C@H](CC=O)[C@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@H]1OC,val,12,1,1,420313
pos,POS-C006138,CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,val,5,1,1,346250
pos,POS-C006143,CCC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,val,10,1,1,549800
pos,POS-C006144,CCC(=O)O[C@]1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,val,5,1,1,349273
pos,POS-C006155,CCC(C(=O)N1CC(n2cc(-c3ccccc3)nn2)C1)c1ccccc1,val,8,1,1,313538
pos,POS-C006162,CCC(C(=O)N1CCN(c2cccc(Cl)c2)CC1)c1ccccc1,val,8,1,1,288720
pos,POS-C006170,CCC(C(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1)c1ccccc1,val,5,1,1,356746
pos,POS-C006174,CCC(C(=O)NCC(O)c1ccc(-c2ccco2)cc1)c1ccccc1,val,5,1,1,490213
pos,POS-C006184,CCC(C(=O)NCCc1nc2c(c(C(F)(F)F)n1)CCCC2)c1ccccc1,val,8,1,1,317054
pos,POS-C006186,CCC(C(=O)NCCn1ccc(-c2cnccn2)n1)c1ccccc1,val,5,1,1,257063
pos,POS-C006201,CCC(C(=O)Nc1c(C)nc2ccc(C)cn2c1=O)c1ccccc1,val,8,1,1,284915
pos,POS-C006207,CCC(C(=O)Nc1cccc(-c2cn3c(n2)SCC3)c1)c1ccccc1,val,6,1,1,311507
pos,POS-C006215,CCC(C(=O)Nc1nnc2n1CCCS2)c1ccccc1,val,8,1,1,101243
pos,POS-C006218,CCC(C(=O)O)N(C)C(=O)Cc1csc(C)n1,val,5,1,1,17418
pos,POS-C006221,CCC(C(=O)O)N1CCCC1=O,val,8,1,1,501755
pos,POS-C006224,CCC(C(=O)O)n1cc(C)cn1,val,8,1,1,558585
pos,POS-C006228,CCC(C(=O)O)n1nc(C(F)(F)F)c2c1CCC2,val,8,1,1,447935
pos,POS-C006229,CCC(C(=O)O)n1nc(C(F)(F)F)cc1C,val,5,1,1,439981
pos,POS-C006244,CCC(C)(C)C1CCc2sc3ncnc(N4CCN(C)CC4)c3c2C1,val,5,1,1,301169
pos,POS-C006246,CCC(C)(C)N=C(N)NC#N,val,4,1,1,431983
pos,POS-C006247,CCC(C)(C)N=C(NC#N)Nc1cccnc1,val,5,1,1,506145
pos,POS-C006248,CCC(C)(C)NS(=O)(=O)c1cc(-c2nc(C)c(C(=O)N3CCCC3)s2)cs1,val,7,1,1,233377
pos,POS-C006249,CCC(C)(C)OCC(O)CN1C(C)(C)CC(O)CC1(C)C,val,5,1,1,471747
pos,POS-C006254,CCC(C)(NC(=O)C(CCC(N)=O)NC(=O)C1CC(O)CN1C(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)C(Cc1ccccc1)NC(C)=O)C(C)C)C(=O)N1CC(O)CC1C(=O)NC(C)(C)C(=O)NC(CO)Cc1ccccc1,val,2,1,1,501066
pos,POS-C006260,CCC(C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2=CN1CCO,val,5,1,1,321365
pos,POS-C006267,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,val,8,1,1,395537
pos,POS-C006272,CCC(C)/C=C(C)/C=C/C1=CC2=CC(=O)C3(C)OC(C)(O)C(C(=O)OC)C3C2=CO1,val,8,1,1,370823
pos,POS-C006274,CCC(C)C(=O)N1CCCC(C(=O)NCc2ccnc(C#N)c2)C1,val,5,1,1,476440
pos,POS-C006292,CCC(C)C(O)C(=O)N1CCCC(Nc2ccccc2)C1,val,8,1,1,195525
pos,POS-C006308,CCC(C)C1NC(=O)C2CCCN2C1=O,val,5,1,1,18442
pos,POS-C006317,CCC(C)Cc1nc(CC(=O)NCc2ccccc2F)no1,val,8,1,1,141922
pos,POS-C006328,CCC(C)NC(=O)C1CCNCC1,val,8,1,1,6038
pos,POS-C006332,CCC(C)NC(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(-c3ccccc3)nn12,val,5,1,1,355266
pos,POS-C006341,CCC(C)NC(=O)c1ccc(-c2ccc(N3CCSCC3)nc2)cc1,val,5,1,1,295306
pos,POS-C006347,CCC(C)NCc1cc(Cl)c(OCc2cccs2)c(OC)c1,val,8,1,1,525892
pos,POS-C006358,CCC(C)SSc1ncc[nH]1,val,5,1,1,431751
pos,POS-C006382,CCC(C)c1ccccc1OCC(O)CSc1ccccn1,val,13,1,1,229676
pos,POS-C006383,CCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(Cl)cc1Cl,val,5,1,1,129365
pos,POS-C006389,CCC(C)n1nc(C(=O)O)cc1C,val,7,1,1,442467
pos,POS-C006392,CCC(C)n1nc(NC(=O)c2cc(Br)cn2C)cc1C,val,8,1,1,72889
pos,POS-C006396,CCC(C)n1ncc(NC(=O)N2CCC(F)(F)C2)c1C1CC1,val,8,1,1,460182
pos,POS-C006401,CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(O)cc4)CC3)cc2)c1=O,val,8,1,1,342415
pos,POS-C006410,CCC(CC)(C1=N[C@H]2c3ccccc3C[C@H]2O1)C1=N[C@H]2c3ccccc3C[C@H]2O1,val,8,1,1,494946
pos,POS-C006413,CCC(CC)(CNC(=O)c1nc2ncccn2n1)C(=O)O,val,5,1,1,508150
pos,POS-C006415,CCC(CC)(CO)CNc1ncccc1C(=O)N1CCc2ccccc21,val,8,1,1,322818
pos,POS-C006425,CCC(CC)C(=O)N1CCN(c2nccn2-c2ccc(C)cc2)CC1,val,16,1,1,299140
pos,POS-C006438,CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1,val,5,1,1,360964
pos,POS-C006444,CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C,val,4,1,1,325728
pos,POS-C006448,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,val,16,1,1,115239
pos,POS-C006449,CCC(CC)c1cc(C)nc2c(I)c(C)nn12,val,8,1,1,48689
pos,POS-C006453,CCC(CC)n1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)n1,val,5,1,1,227351
pos,POS-C006462,CCC(CC)n1ncc(C(=O)N2CCNC(=O)C2)c1C,val,5,1,1,78069
pos,POS-C006467,CCC(CN1CCOCC1)Nc1nc(-c2ccc(OC)cc2)nc2ccccc12,val,8,1,1,357872
pos,POS-C006471,CCC(CNS(=O)(=O)c1c(C)nn(C)c1C)(OC)c1ccccc1,val,8,1,1,471201
pos,POS-C006475,CCC(CO)N1CCN(C(=O)c2cc(NC(C)=O)ccc2F)CC1,val,8,1,1,192320
pos,POS-C006480,CCC(CO)NS(=O)(=O)c1cc(-c2nnc3c4ccccc4c(C)nn23)ccc1C,val,6,1,1,316168
pos,POS-C006483,CCC(CS(=O)(=O)c1ccccc1)NC(=O)c1cnn(-c2ccc(=O)[nH]n2)c1C,val,5,1,1,257468
pos,POS-C006496,CCC(NC(=O)C1CCCNC1)c1ccc2c(c1)OCCO2,val,8,1,1,192498
pos,POS-C006497,CCC(NC(=O)C1CCN(C(=O)N(C)C)CC1)(C(=O)O)c1ccc(Cl)cc1,val,5,1,1,268141
pos,POS-C006498,CCC(NC(=O)C1CCNCC1(F)F)C(=O)OC,val,8,1,1,18408
pos,POS-C006501,CCC(NC(=O)CCC1CCNC1)c1ncc(-c2ccccc2)[nH]1,val,5,1,1,268809
pos,POS-C006505,CCC(NC(=O)Cc1cncnc1)C1CCCCC1,val,8,1,1,112186
pos,POS-C006506,CCC(NC(=O)N1C2CCC1C(CO)C2)c1ccc(Cl)cc1,val,8,1,1,526104
pos,POS-C006518,CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O,val,5,1,1,210821
pos,POS-C006519,CCC(NC(=O)c1ccnc(C)n1)(C(=O)O)c1ccc(Cl)cc1,val,10,1,1,125695
pos,POS-C006522,CCC(NC(=O)c1nnn(-c2ccccc2OC)c1-c1ccccn1)c1cccs1,val,8,1,1,333043
pos,POS-C006523,CCC(NC(=O)c1nnn(Cc2ccccc2)c1-n1cccc1)c1cccs1,val,5,1,1,311796
pos,POS-C006531,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,val,5,1,1,555982
pos,POS-C006534,CCC(O)c1nc2ccccc2n1CC(=O)N1CCOCC1,val,8,1,1,145637
pos,POS-C006539,CCC(Oc1ccc(F)cc1)C(=O)Nc1nc2c(s1)CCCC2,val,8,1,1,468592
pos,POS-C006540,CCC(Oc1ccc2c(C)cc(=O)oc2c1)C(=O)c1ccccc1,val,8,1,1,278794
pos,POS-C006550,CCC(Sc1ccc2nnc(-c3cccc(F)c3)n2n1)C(=O)OC,val,8,1,1,123716
pos,POS-C006561,CCC(Sc1ncnc2c1nnn2-c1ccc(OC)cc1)C(=O)OC,val,5,1,1,462280
pos,POS-C006562,CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Sc2ccccc21,val,5,1,1,373474
pos,POS-C006568,CCC/C=C1\OC(=O)C2=C1CC[C@H]1[C@H]3C=C4C(=O)O/C(=C\CCC)[C@@]4(CC3)[C@@H]21,val,5,1,1,369213
pos,POS-C006576,CCC1(C)CN(C(=O)NC[C@@H]2CC(=O)N(CCOC)[C@H]2c2cnn(C)c2C)C1,val,8,1,1,302145
pos,POS-C006579,CCC1(C)COCCN1C(=O)c1cc(=O)[nH]c2ccc(F)cc12,val,8,1,1,174741
pos,POS-C006582,CCC1(C)COCCN1C(=O)c1ccc(-n2cnnc2)cc1,val,6,1,1,519351
pos,POS-C006583,CCC1(C)COCCN1C(=O)c1ccnc(C2CC2)n1,val,8,1,1,108309
pos,POS-C006595,CCC1(CC)NC(=O)N(CC(=O)N2CCc3ccc(O)cc3C2)C1=O,val,5,1,1,531059
pos,POS-C006596,CCC1(CC)NC(=O)N(CC(=O)NCc2ccnc(-n3ccnc3)c2)C1=O,val,6,1,1,226430
pos,POS-C006601,CCC1(CNC(=O)Cc2nc(C(F)(F)F)cs2)CCC1,val,8,1,1,46658
pos,POS-C006602,CCC1(CNC(=O)c2cnc3c(c2)NC(=O)CS3)CCC1,val,8,1,1,102791
pos,POS-C006609,CCC1(CO)CCN(C(=O)c2cncc(-c3ccccc3)c2)CC1,val,8,1,1,292214
pos,POS-C006612,CCC1(NC(=O)Cn2c(C)cc(O)cc2=O)CCOCC1,val,5,1,1,110513
pos,POS-C006615,CCC1(O)CCN(C(=O)NCc2cccc(Cl)c2)C1,val,5,1,1,510675
pos,POS-C006617,CCC1(O)CCN(C(=O)Nc2ccc(N3CCCCC3)nc2)C1,val,8,1,1,195845
pos,POS-C006623,CCC1(S(=O)(=O)NC(=O)c2ccc(C)s2)CC1,val,5,1,1,16963
pos,POS-C006636,CCC1=C[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@](C(=O)OC)(C2)[C@@H]13,val,5,1,1,317641
pos,POS-C006642,CCC1=Nc2ccccc2N=C(NC(=O)C2CC2)C1c1ccc(OC)c(OC)c1,val,5,1,1,354847
pos,POS-C006644,CCC1C(=O)NCCN1C(=O)c1ccc(-c2ccccc2)cc1,val,8,1,1,252364
pos,POS-C006645,CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,val,10,1,1,504322
pos,POS-C006647,CCC1C(=O)NCCN1CC(=O)Nc1cccc(F)c1,val,5,1,1,454717
pos,POS-C006649,CCC1C(C(=O)O)CCN1S(=O)(=O)C1CN(C(=O)C2CCCC2)C1,val,5,1,1,154198
pos,POS-C006650,CCC1C(C(=O)O)CCN1S(=O)(=O)c1c(C)ccc2cccnc12,val,8,1,1,180398
pos,POS-C006654,CCC1CC(C(=O)Nc2c[nH]c(C(N)=O)c2)CCO1,val,5,1,1,50208
pos,POS-C006664,CCC1CCCCN1C(=O)Cc1csc(NC(=O)C2CC2)n1,val,13,1,1,150454
pos,POS-C006665,CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1,val,8,1,1,395332
pos,POS-C006666,CCC1CCCCN1S(=O)(=O)c1ccc2ccccc2c1,val,5,1,1,185349
pos,POS-C006673,CCC1CCc2c(sc3ncnc(N4CCC(C)CC4)c23)C1,val,5,1,1,233456
pos,POS-C006675,CCC1CCc2nc(NC(=O)CN(C)S(C)(=O)=O)sc2C1,val,8,1,1,52078
pos,POS-C006685,CCC1CN(C)c2ccccc2CN1CC(=O)O,val,8,1,1,455158
pos,POS-C006689,CCC1CN(c2ccccc2)CCN1C(=O)Cc1c[nH]c2ncccc12,val,8,1,1,318094
pos,POS-C006694,CCC1CN2C=NC(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)=CC2=N1,val,5,1,1,290679
pos,POS-C006709,CCC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)cc2NC1=O,val,5,1,1,484663
pos,POS-C006719,CCCC(=O)N(Cc1cccc2[nH]ccc12)Cc1cccc2[nH]ccc12,val,10,1,2,335803
pos,POS-C006726,CCCC(=O)N1CCCC1C(=O)NC1COc2ccccc2C1,val,8,1,1,230810
pos,POS-C006731,CCCC(=O)NC(=S)Nc1ccc(CN2CCOCC2)cc1,val,8,1,1,150597
pos,POS-C006734,CCCC(=O)NCC(=O)Nc1c(C)nc(N2CCN(C)CC2)nc1C,val,7,1,1,526970
pos,POS-C006735,CCCC(=O)NCC(=O)Nc1cnc(N2CCOCC2)nc1,val,8,1,1,77345
pos,POS-C006753,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,val,4,1,1,232216
pos,POS-C006769,CCCC(C)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,val,8,1,1,470442
pos,POS-C006772,CCCC(C)NC(=O)C1CCCN(c2cnc3cc(F)c(F)cc3n2)C1,val,8,1,1,263716
pos,POS-C006804,CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O,val,5,1,1,550372
pos,POS-C006805,CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)N2C(=O)CSC2=N1,val,8,1,1,353539
pos,POS-C006818,CCCCC(=O)N/N=C(\C)c1cccc(NC(=O)C2CC2)c1,val,8,1,1,470430
pos,POS-C006819,CCCCC(=O)N1CC(N2CCc3sccc3C2)C1,val,10,1,2,110865
pos,POS-C006824,CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N,val,8,1,1,525774
pos,POS-C006825,CCCCC(=O)NC(=S)Nc1cccc(NC(=O)c2ccco2)c1,val,8,1,1,176238
pos,POS-C006833,CCCCC(=O)Nc1ncc(Cc2ccccc2Cl)s1,val,8,1,1,95211
pos,POS-C006846,CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,val,5,1,1,327864
pos,POS-C006850,CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,val,13,1,1,531213
pos,POS-C006862,CCCCC/C=C/C(CCCCCCC/C=C/C=C/C(=O)NCC(C)C)OO,val,5,1,1,373224
pos,POS-C006863,CCCCC/C=C/C=C/C(=O)NCC(C)C,val,5,1,1,79659
pos,POS-C006867,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,val,16,1,1,417386
pos,POS-C006882,CCCCC1CCN(CCCN2C(=O)COc3cc(F)ccc32)CC1,val,6,1,1,299896
pos,POS-C006886,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCCCCCC(N)=O)[C@@H](C)CC,val,8,1,1,397062
pos,POS-C006887,CCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC,val,8,1,1,152014
pos,POS-C006894,CCCCCC(=O)Oc1ccccc1N1C(=O)C2CCCCC2C1=O,val,5,1,1,296103
pos,POS-C006898,CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO,val,5,1,1,417085
pos,POS-C006908,CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,val,5,1,1,511773
pos,POS-C006911,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,6,1,1,488912
pos,POS-C006919,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN,val,5,1,1,361436
pos,POS-C006921,CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,val,13,1,1,196852
pos,POS-C006933,CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O,val,5,1,1,413074
pos,POS-C006934,CCCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O,val,5,1,1,382513
pos,POS-C006935,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO,val,10,1,1,238463
pos,POS-C006937,CCCCCCCCCCCCCC(=O)N[C@H](COC(=O)CN(C)C)[C@H](OC(=O)CN(C)C)c1ccc([N+](=O)[O-])cc1,val,10,1,1,410027
pos,POS-C006939,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,val,8,1,1,419857
pos,POS-C006941,CCCCCCCCCCCCCCC(O)C(O)C(N)CO,val,8,1,1,238521
pos,POS-C006951,CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO,val,8,1,1,238492
pos,POS-C006954,CCCCCCCCCCCCN1CCCCCC1=O,val,13,1,1,238418
pos,POS-C006960,CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,val,6,1,1,476894
pos,POS-C006971,CCCCCCCc1cc(=O)c2ccccc2n1O,val,5,1,1,520355
pos,POS-C006977,CCCCCCOC(=O)CCC(=O)CN,val,26,1,1,19261
pos,POS-C006984,CCCCCCOc1ccccc1C(N)=O,val,5,1,1,50688
pos,POS-C006985,CCCCCCOc1nsnc1C1=CCCN(C)C1,val,8,1,1,78717
pos,POS-C006999,CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21,val,8,1,1,311968
pos,POS-C007004,CCCCCNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1,val,8,1,1,266473
pos,POS-C007007,CCCCCOC(=O)COc1ccc2c(=O)c(-c3ccccc3OC)coc2c1,val,8,1,1,354279
pos,POS-C007008,CCCCCOC(=O)CSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C,val,8,1,1,322206
pos,POS-C007013,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,val,6,1,1,557106
pos,POS-C007020,CCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c(C)c(C)sc3n12,val,8,1,1,287984
pos,POS-C007025,CCCCCc1c(C)nn(-c2nc(CC(=O)Nc3nc4ccccc4[nH]3)cs2)c1C,val,8,1,1,341457
pos,POS-C007026,CCCCCc1cc(=O)c2ccccc2[nH]1,val,6,1,1,69904
pos,POS-C007027,CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1,val,8,1,1,387727
pos,POS-C007031,CCCCCc1nc2sc3c(c2c(=O)n1N)CC(C)(C)OC3,val,8,1,1,150525
pos,POS-C007035,CCCCCn1c(N2CCCCC2)nc2c1c(=O)[nH]c(=O)n2C,val,8,1,1,153819
pos,POS-C007044,CCCCN(C)C(=O)C1CCN(C(=O)c2cn(C)c(=O)n2C)CC1,val,8,1,1,197258
pos,POS-C007050,CCCCN(C)S(=O)(=O)c1ccc(NC(=O)Cn2cnc3ccccc3c2=O)cc1,val,8,1,1,318685
pos,POS-C007062,CCCCN(CCCC)C(=O)c1cc2ccccc2c(=O)o1,val,8,1,1,531296
pos,POS-C007070,CCCCN(CCNC(=O)C1CCCN(c2nnc(N3CCCC3=O)s2)C1)Cc1cccs1,val,8,1,1,360831
pos,POS-C007074,CCCCN(c1ccccc1C(=O)O)S(=O)(=O)c1cccc2cccnc12,val,8,1,1,538506
pos,POS-C007082,CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1,val,5,1,1,345679
pos,POS-C007087,CCCCN1CCN(C(=O)CCC2CCN(c3cc(NCCC)ncn3)CC2)CC1,val,6,1,1,361265
pos,POS-C007089,CCCCN1CCN(S(=O)(=O)c2ccccc2-c2nc(-c3ccc(F)cc3)no2)CC1,val,8,1,1,339220
pos,POS-C007103,CCCCNC(=O)NNC(=O)c1sc2cc(F)ccc2c1Cl,val,5,1,1,62891
pos,POS-C007106,CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,val,5,1,1,17952
pos,POS-C007113,CCCCNC(=O)c1nnn(-c2cc(C(F)(F)F)ccc2Cl)c1-c1cccnc1,val,8,1,1,242632
pos,POS-C007114,CCCCNC(=S)NNC(=O)c1c(Cl)c(C)nn1C,val,5,1,1,18403
pos,POS-C007121,CCCCNc1cc(C#N)ccc1S(=O)(=O)NCCc1cn[nH]c1,val,8,1,1,520240
pos,POS-C007123,CCCCNc1cc(C(=O)O)ccc1Oc1ccccc1,val,8,1,1,177985
pos,POS-C007129,CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(NC2CCC(O)CC2)n1,val,4,1,1,381565
pos,POS-C007135,CCCCOC(=O)CCCCCCCCC(=O)OCCCC,val,5,1,1,238400
pos,POS-C007140,CCCCOC(=O)c1cc(-c2cccs2)nc2ccccc12,val,5,1,1,472512
pos,POS-C007141,CCCCOC(=O)c1ccc(N)cc1,val,8,1,1,16875
pos,POS-C007145,CCCCOC(=O)c1ccc(NC(=O)c2cc3n(n2)CCCO3)cc1,val,8,1,1,221653
pos,POS-C007146,CCCCOC(=O)c1ccc(Oc2ccc3c(c2)COB3O)nc1,val,5,1,1,169754
pos,POS-C007151,CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1,val,5,1,1,420074
pos,POS-C007155,CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,val,16,1,1,196997
pos,POS-C007183,CCCCOc1ccc(C(=O)Nc2ccc(Cl)cn2)cc1,val,8,1,1,129521
pos,POS-C007197,CCCCOc1ccc(NC(=O)N2CCC(c3nnc(C(F)(F)F)o3)CC2)cc1,val,7,1,1,261465
pos,POS-C007198,CCCCOc1ccc(NC(=O)N2CCC(n3ccnn3)CC2)cc1,val,5,1,1,233877
pos,POS-C007209,CCCCOc1ccc(S(=O)(=O)N2CCN(c3ncncc3C)CC2)cc1,val,7,1,1,269328
pos,POS-C007215,CCCCOc1cccc(/C=N/NC(=O)c2csc(C)c2C)c1,val,8,1,1,475252
pos,POS-C007223,CCCCOc1ccccc1C(=O)Nc1onc2c1CC(C)CC2,val,8,1,1,264250
pos,POS-C007227,CCCCP(=O)(O)CCCN,val,5,1,1,432213
pos,POS-C007234,CCCCS(=O)(=O)N1CCC(c2nnc(CC)s2)CC1,val,8,1,1,508492
pos,POS-C007239,CCCCS(=O)(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1,val,8,1,1,521183
pos,POS-C007246,CCCCS(=O)(=O)Nc1ccc2c(c1)c1c(n2S(=O)(=O)CCCC)CCCC1=O,val,8,1,1,299103
pos,POS-C007248,CCCCSc1nc(=O)c2nc3ccccc3c(=O)n2[nH]1,val,16,1,1,61867
pos,POS-C007251,CCCC[C@@H](C)[C@@H](O)C1C(=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,8,1,1,428197
pos,POS-C007254,CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1,val,8,1,1,485105
pos,POS-C007259,CCCC[C@H](O)[C@@H]1CC(OC)=CC(=O)O1,val,8,1,1,18618
pos,POS-C007260,CCCC[C@](C)(CO)Nc1nc(N)nc2cc(F)cnc12,val,5,1,1,455148
pos,POS-C007263,CCCCc1c(C)nc(-c2ccc(Cl)cc2)nc1N1CCOCC1,val,5,1,1,263688
pos,POS-C007276,CCCCc1cc(=O)oc2c(CN[C@H](C(=O)O)[C@H](C)CC)c(O)ccc12,val,5,1,1,484705
pos,POS-C007285,CCCCc1ccc(CC(Sc2nnc(N)s2)C(=O)OC)cc1,val,8,1,1,145355
pos,POS-C007292,CCCCc1ccc(NC(=O)c2ccc3nccnc3c2)cc1,val,8,1,1,479287
pos,POS-C007294,CCCCc1ccc(NC(=S)NC2CC(C)(C)NC(C)(C)C2)cc1,val,8,1,1,302118
pos,POS-C007295,CCCCc1ccc(NC(=S)NCCCN2CCOCC2)cc1,val,5,1,1,532158
pos,POS-C007300,CCCCc1ccc2nc(NC(=O)c3cccs3)sc2c1,val,8,1,1,127810
pos,POS-C007303,CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,val,7,1,1,332503
pos,POS-C007310,CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,val,8,1,1,410689
pos,POS-C007314,CCCCc1nnc(-c2cc3ccccc3n2Cc2ccccn2)o1,val,16,1,1,282925
pos,POS-C007318,CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,val,24,1,1,554241
pos,POS-C007321,CCCCn1c(-c2cccc(C)c2)nc2nc3ccccc3nc21,val,8,1,1,282806
pos,POS-C007323,CCCCn1c(=O)[nH]c2c(C(=O)N3CCC(C(=O)OCC)CC3)snc2c1=O,val,5,1,1,232020
pos,POS-C007333,CCCCn1ncc(NC(=O)N2CCOCC2C2CCCO2)c1C,val,8,1,1,197266
pos,POS-C007344,CCCCn1nnc(NCc2ccc(Br)cc2)n1,val,8,1,1,28798
pos,POS-C007359,CCCN(CC(=O)O)C(=O)C1CCN(S(C)(=O)=O)CC1,val,5,1,1,33453
pos,POS-C007362,CCCN(CC(=O)O)C(=O)c1cccnc1OC,val,5,1,1,29504
pos,POS-C007366,CCCN(CC)C(=O)c1cnc2c(ccc3c(=O)c([N+](=O)[O-])c[nH]c32)c1,val,8,1,1,211717
pos,POS-C007369,CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1,val,8,1,1,399759
pos,POS-C007378,CCCN(CCC)C(=O)c1ccccc1NC(=O)c1cccs1,val,5,1,1,475310
pos,POS-C007379,CCCN(CCC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccc(F)c1,val,5,1,1,354619
pos,POS-C007380,CCCN(CCC)C(=O)c1sc(COc2ccc(C)cc2)nc1C,val,8,1,1,268266
pos,POS-C007386,CCCN(CCC)c1nc(N)nc(-c2cc(Cl)ccc2OC)n1,val,7,1,1,147804
pos,POS-C007387,CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,val,12,1,1,475711
pos,POS-C007403,CCCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21,val,10,1,1,229868
pos,POS-C007412,CCCN1C(=O)c2ccccc2NC1c1ccc(Br)cc1,val,5,1,1,165931
pos,POS-C007426,CCCN1CCN(C(=O)Cc2cccn2-c2ccc(F)cc2)CC1,val,8,1,1,535524
pos,POS-C007440,CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21,val,8,1,1,74580
pos,POS-C007445,CCCN1C[C@@H](NS(=O)(=O)N(CC)CC)C[C@@H]2Cc3c(O)cccc3C[C@H]21,val,16,1,1,302089
pos,POS-C007447,CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21,val,16,1,1,268639
pos,POS-C007448,CCCN1Cc2cccc(NS(=O)(=O)c3ccccc3OC(F)F)c2C1,val,5,1,1,216418
pos,POS-C007450,CCCN=C1S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C,val,13,1,1,354375
pos,POS-C007451,CCCNC(=O)C(C)NC(=O)NCc1cccc(Oc2ccccc2F)c1,val,5,1,1,292041
pos,POS-C007456,CCCNC(=O)C1CCCN(c2nc(C(F)(F)F)ns2)C1,val,8,1,1,505998
pos,POS-C007457,CCCNC(=O)C1CCN(C(=O)C2CCOC2)CC1,val,8,1,1,79068
pos,POS-C007459,CCCNC(=O)CSC1=Nc2ccccc2NC(CC(=O)OC)=C1,val,13,1,1,183697
pos,POS-C007486,CCCNc1c(F)cc(C(=O)Nc2nccs2)cc1F,val,8,1,1,39714
pos,POS-C007503,CCCOC(=O)c1ccc(OCc2nnc(-c3ccccc3)o2)cc1,val,8,1,1,246594
pos,POS-C007504,CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1,val,5,1,1,359117
pos,POS-C007506,CCCOCC(=O)N1CCCC1c1n[nH]nc1C(=O)OCC,val,5,1,1,78371
pos,POS-C007525,CCCOc1ccc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1OCC,val,8,1,1,264506
pos,POS-C007527,CCCOc1ccc(C(O)=C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(C)o2)cc1,val,8,1,1,378264
pos,POS-C007535,CCCOc1ccc(CN2CCC(NS(C)(=O)=O)C2)cn1,val,8,1,1,78696
pos,POS-C007536,CCCOc1ccc(CN2CCN(C(=O)C3CCC3)CC2)cn1,val,8,1,1,235923
pos,POS-C007545,CCCOc1ccc(Oc2nc(NCC)nc(N(C)C)n2)nn1,val,16,1,2,77423
pos,POS-C007546,CCCOc1ccc(S(=O)(=O)N2CC(C)OC(C)C2)cc1,val,5,1,1,113327
pos,POS-C007547,CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(=O)c2c([nH]1)c(CCC)cn2CC,val,14,1,1,389480
pos,POS-C007552,CCCOc1ccc(S(=O)(=O)Nc2cccc(-c3cccnc3)n2)cc1,val,8,1,1,249522
pos,POS-C007574,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1cccc(C(C)=O)c1,val,5,1,1,308223
pos,POS-C007578,CCCOc1nc2ccccc2cc1C(=O)N1CCCNC(=O)C1,val,8,1,1,221088
pos,POS-C007583,CCCOc1nccnc1N1CCC(NC(=O)NCc2ccco2)C1,val,8,1,1,191501
pos,POS-C007585,CCCOc1nccnc1NC1CCN(C(=O)C2CCCO2)CC1,val,8,1,1,196022
pos,POS-C007627,CCCSCc1nnc2sc(-c3ccc4ccccc4c3)nn12,val,5,1,1,165648
pos,POS-C007636,CCCSc1nc(NCCOCCO)c2sc3c(c2n1)COC(C)(C)C3,val,7,1,1,236156
pos,POS-C007644,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2C)n1,val,5,1,1,322666
pos,POS-C007649,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2)n1,val,5,1,1,261317
pos,POS-C007659,CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)OCO2,val,8,1,1,409340
pos,POS-C007666,CCC[C@H](NC(=O)OC(C)(C)C)C(OC(C)=O)C(=O)NC1CC1,val,5,1,1,154969
pos,POS-C007670,CCC[C@H](N[C@H]1CCc2cc(F)cc(F)c2C1)C(=O)OC(C)(C)C,val,16,1,2,269937
pos,POS-C007673,CCC[C@H]1CCCCN1,val,4,1,1,436449
pos,POS-C007679,CCCc1c(C(=O)NC2CCCC2)nnn1-c1ccc(Cl)cc1,val,5,1,1,182227
pos,POS-C007680,CCCc1c(C(=O)NCc2ccco2)nnn1-c1ccc(Cl)cc1,val,5,1,1,522965
pos,POS-C007684,CCCc1c(NC(=O)N2CCC(O)CC2)cnn1-c1cccc(F)c1,val,8,1,1,227172
pos,POS-C007686,CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O,val,8,1,1,341693
pos,POS-C007687,CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12,val,16,1,1,244542
pos,POS-C007700,CCCc1cc(=O)nc(SCC(=O)Nc2sc3c(c2C#N)CCC3)[nH]1,val,8,1,1,172432
pos,POS-C007715,CCCc1cc(=O)oc2cc(OC(C)C(=O)NCCCn3ccnc3)ccc12,val,5,1,1,320185
pos,POS-C007720,CCCc1cc(C(=O)N/N=C(\C)c2ccc(NS(C)(=O)=O)cc2)cs1,val,5,1,1,183875
pos,POS-C007726,CCCc1cc(C(=O)N[C@H](Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)N[C@@H]2CCNC2)sc1C,val,8,1,1,398978
pos,POS-C007739,CCCc1cc(NC(=O)N2Cc3ccccc3N(C)CC2CC)n(C)n1,val,5,1,1,300335
pos,POS-C007751,CCCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)CC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1,val,5,1,1,406587
pos,POS-C007753,CCCc1ccc(C(=O)N2CC(N3CCNC(=O)C3)C2)cc1,val,8,1,1,470401
pos,POS-C007779,CCCc1nc(C(=O)N2CC(C)Oc3ccc(OC)cc32)co1,val,8,1,1,524660
pos,POS-C007785,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,val,16,1,1,402536
pos,POS-C007792,CCCc1nc(CN(CC)C2CCS(=O)(=O)C2)no1,val,8,1,1,33008
pos,POS-C007793,CCCc1nc(CN2CCCC(O)(C(F)(F)F)C2)no1,val,7,1,1,31237
pos,POS-C007795,CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1,val,8,1,1,253474
pos,POS-C007802,CCCc1nn(C)c(C(=O)Nc2ccc(C(=O)c3ccc(C)cc3)cc2)c1Cl,val,8,1,1,333343
pos,POS-C007803,CCCc1nn(C)c(C(=O)Nc2ccc3ccccc3c2)c1Cl,val,5,1,1,529023
pos,POS-C007810,CCCc1nnc(-c2cc3ccccc3n2CC(=O)N2CCN(c3ccccc3)CC2)o1,val,8,1,1,378370
pos,POS-C007812,CCCc1nnc(-c2cc3ccccc3n2Cc2cc(OC)cc(OC)c2)o1,val,5,1,1,336156
pos,POS-C007821,CCCc1nnc2c(=O)n(Cc3ccc(Cl)cc3)ccn12,val,8,1,1,89457
pos,POS-C007827,CCCc1nnsc1C(=O)NC1CCN(CCOC)CC1,val,8,1,1,79410
pos,POS-C007830,CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1,val,5,1,1,462517
pos,POS-C007833,CCCc1noc(C2CC(=O)N(CCc3cccs3)C2)n1,val,5,1,1,102888
pos,POS-C007834,CCCc1nsc(N(C)Cc2cc(C(C)(C)C)n[nH]2)n1,val,8,1,1,78901
pos,POS-C007839,CCCc1sc(N2CCCC(C(N)=O)C2)nc1-c1ccccc1,val,5,1,1,228847
pos,POS-C007843,CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21,val,8,1,1,145439
pos,POS-C007844,CCCn1c(=O)c(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)nc2ccccc21,val,5,1,1,333589
pos,POS-C007860,CCCn1c(N2CCCCCC2)nc2c1c(=O)n(C)c(=O)n2C,val,5,1,1,153787
pos,POS-C007861,CCCn1c(NC(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,val,5,1,1,519191
pos,POS-C007867,CCCn1cc(C(=O)NCC(=O)OCC)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1,val,8,1,1,323902
pos,POS-C007871,CCCn1cc(CNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)c(C)n1,val,8,1,1,296379
pos,POS-C007872,CCCn1cc(S(=O)(=O)CC(=O)Nc2ccc(OC)cc2OC)c2ccccc21,val,8,1,1,318024
pos,POS-C007875,CCCn1cc2c3c(cccc31)CN(C(=O)c1ccc(OC)cc1)CC2,val,8,1,1,337525
pos,POS-C007880,CCCn1cccc1C(=O)N1CC[C@H]2CC[C@]21c1nnc(COC)o1,val,8,1,1,231669
pos,POS-C007888,CCCn1cnc2ccc(-c3noc(C(C)Oc4ccccc4)n3)cc21,val,15,1,2,283081
pos,POS-C007892,CCCn1nc(C(=O)N2CCCCC2)c2c1CCC(NCCc1ccncc1)C2,val,8,1,1,360632
pos,POS-C007896,CCCn1nccc1-c1csc(S(=O)(=O)N2CCCC2)c1,val,8,1,1,73546
pos,POS-C007897,CCCn1nccc1NC(=O)NC(CC)C(=O)NCc1cccs1,val,5,1,1,151619
pos,POS-C007898,CCCn1nccc1NC(=O)NC1CCCN(c2cc(C)nn2C)C1,val,5,1,1,196748
pos,POS-C007921,CCN(C(=O)COc1cccc2ccccc12)c1ccccc1,val,8,1,1,482267
pos,POS-C007926,CCN(C(=O)Cn1c(CO)nc2ccccc21)c1ccccc1,val,8,1,1,473948
pos,POS-C007937,CCN(C(=O)c1cc2c(=O)n(CC(C)C)c3ccccc3n2n1)c1ccccc1,val,8,1,1,353710
pos,POS-C007953,CCN(C(=O)c1nnn(-c2ccc(OC)cc2)n1)c1ccccc1C,val,8,1,1,215141
pos,POS-C007963,CCN(C)C(=O)c1ccc2c(C(=Nc3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1,val,24,1,1,409012
pos,POS-C007969,CCN(C/C=C\c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1,val,8,1,1,360738
pos,POS-C007970,CCN(C1CCCCC1)S(=O)(=O)c1cc(C(=O)OC)n[nH]1,val,5,1,1,52168
pos,POS-C007972,CCN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c2ccccc12,val,8,1,1,480748
pos,POS-C007979,CCN(CC(C)(C)O)C(=O)c1cc(Cl)ccc1O,val,5,1,1,48415
pos,POS-C007980,CCN(CC(C)(C)O)C(=O)c1n[nH]c(=O)c2ccccc12,val,5,1,1,103167
pos,POS-C007983,CCN(CC(O)CS(=O)(=O)O)c1cccc(C)c1,val,5,1,1,32451
pos,POS-C007991,CCN(CC)C(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)C(C)O2,val,8,1,1,270365
pos,POS-C007992,CCN(CC)C(=O)C1CCN(S(=O)(=O)Cc2ccccc2)CC1,val,8,1,1,471492
pos,POS-C007996,CCN(CC)C(=O)CCC1CCN(C(=O)c2ccsn2)CC1,val,8,1,1,153559
pos,POS-C008000,CCN(CC)C(=O)CN1CCCN(C(=O)c2ccccc2OC)CC1,val,8,1,1,271913
pos,POS-C008018,CCN(CC)C(=O)Cn1nnnc1-c1ccc(Br)cc1,val,5,1,1,44781
pos,POS-C008021,CCN(CC)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1,val,5,1,1,271858
pos,POS-C008022,CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1,val,8,1,1,540182
pos,POS-C008028,CCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1,val,8,1,1,400206
pos,POS-C008034,CCN(CC)C(=O)c1ccc(O)c(OC)c1,val,16,1,1,30944
pos,POS-C008043,CCN(CC)C(=O)c1cccnc1N1CCNC(c2ccccc2)C1,val,8,1,1,540257
pos,POS-C008053,CCN(CC)C1CCN(C(=O)c2cccc(=O)[nH]2)C1,val,5,1,1,76685
pos,POS-C008061,CCN(CC)CC(=O)Nc1sc2c(c1C#N)CCCCC2,val,5,1,1,151243
pos,POS-C008064,CCN(CC)CC(=O)OC1CCN(c2ccc(/C=C(\C#N)c3ccc(OC)c(OC)c3)s2)CC1,val,8,1,1,388505
pos,POS-C008070,CCN(CC)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccc(Br)cc1,val,5,1,1,408565
pos,POS-C008071,CCN(CC)CCC(=O)Nc1sc(-c2ccccc2)cc1C(=O)OC,val,8,1,1,264292
pos,POS-C008075,CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1,val,5,1,1,401089
pos,POS-C008083,CCN(CC)CCCNc1ccnc2cc(Cl)ccc12,val,5,1,1,147683
pos,POS-C008088,CCN(CC)CCN1C(=O)c2ccccc2NC1c1cccc(F)c1,val,15,1,2,291931
pos,POS-C008090,CCN(CC)CCNC(=O)N1c2ccccc2Sc2ccccc21,val,8,1,1,262592
pos,POS-C008098,CCN(CC)CCNC(=O)c1ccc(CN2CC(=O)N3CCCCC3C2=O)cc1,val,5,1,1,346122
pos,POS-C008103,CCN(CC)CCNC(=O)c1ccc2cc(N)ccc2n1,val,7,1,1,148824
pos,POS-C008105,CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,val,16,1,1,511500
pos,POS-C008110,CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,val,13,1,1,295917
pos,POS-C008112,CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1,val,16,1,1,295818
pos,POS-C008120,CCN(CC)CCO[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]32)C1,val,8,1,1,382868
pos,POS-C008124,CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1,val,8,1,1,385583
pos,POS-C008128,CCN(CC)CCc1nc(-c2ccccc2)no1,val,12,1,1,454988
pos,POS-C008142,CCN(CC)Cc1nnc2sc(-c3ccc4ccccc4n3)nn12,val,8,1,1,173480
pos,POS-C008155,CCN(CC)S(=O)(=O)c1ccc(N2CCN(CCO)CC2)nc1,val,8,1,1,114917
pos,POS-C008170,CCN(CC)c1ccc(-c2nc3cc(C(=O)NC)ccc3n2Cc2ccn(CC)n2)cn1,val,8,1,1,369795
pos,POS-C008174,CCN(CC)c1ccc(/C=N/NC(=O)c2ccc(O)cc2)cc1,val,5,1,1,530481
pos,POS-C008179,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)[O-])cc1,val,5,1,1,394596
pos,POS-C008184,CCN(CC)c1ccc(C=O)cc1,val,8,1,1,504643
pos,POS-C008186,CCN(CC)c1ccc(N2CCN(C(=O)Cn3cccn3)CC2)nn1,val,13,1,2,195150
pos,POS-C008211,CCN(CC)c1ncc2c(n1)CCC(C(=O)NCc1cccc(OC)c1)C2,val,8,1,1,324204
pos,POS-C008216,CCN(CC1CCCO1)C(=S)NC(=O)c1ccc(OC)c(I)c1,val,5,1,1,145232
pos,POS-C008217,CCN(CCC(=O)O)S(=O)(=O)c1ccc(C)c(C)c1,val,5,1,1,50777
pos,POS-C008226,CCN(CCCc1ccccc1)CCCc1ccccc1,val,16,1,1,297760
pos,POS-C008227,CCN(CCCl)Cc1ccccc1Br,val,5,1,1,16139
pos,POS-C008235,CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1,val,5,1,1,387189
pos,POS-C008241,CCN(CCc1cn(-c2cncc(C(=O)O)c2)nn1)C(=O)c1cncc(F)c1,val,8,1,1,528712
pos,POS-C008255,CCN(Cc1ccccc1)C(=O)c1csc(-c2cnccn2)n1,val,8,1,1,165567
pos,POS-C008266,CCN(c1cc(Br)cc(C(=O)O)c1C)C1CCOCC1,val,5,1,1,105117
pos,POS-C008272,CCN(c1ccsc1C(=O)N1CCSCC1)S(=O)(=O)c1ccccc1,val,5,1,1,180305
pos,POS-C008286,CCN1C(=O)CCC(C(=O)O)C1c1cnn(C)c1,val,8,1,1,30448
pos,POS-C008291,CCN1C(=O)CCc2cc(NC(=O)Cc3ccccc3Cl)ccc21,val,5,1,1,248232
pos,POS-C008295,CCN1C(=O)CNc2ncc(-c3ccc(-c4ncn[nH]4)nc3C)nc21,val,10,1,1,128986
pos,POS-C008303,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1nccn1C,val,8,1,1,16402
pos,POS-C008304,CCN1C(=O)Cc2cc(C(=O)NC3CCCCCC3)ccc21,val,8,1,1,230678
pos,POS-C008309,CCN1C(=O)Cc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,val,5,1,1,465719
pos,POS-C008310,CCN1C(=O)Cc2cc(NS(=O)(=O)c3c(C)nn(C)c3C)ccc21,val,10,1,2,143997
pos,POS-C008321,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)C3COc4ccccc4O3)ccc21,val,5,1,1,363117
pos,POS-C008330,CCN1CC(C(=O)O)CC1=O,val,8,1,1,431522
pos,POS-C008344,CCN1CCC(NC(=O)c2cnc(-c3ccccn3)s2)CC1,val,8,1,1,519681
pos,POS-C008358,CCN1CCCC1CNC(=O)CC1(n2cccc2)CCOCC1,val,7,1,1,237339
pos,POS-C008362,CCN1CCCC1CNC(=O)c1cc(OC)c(OC)c(OC)c1,val,8,1,1,195695
pos,POS-C008369,CCN1CCCC1CNCc1ccc(OCC(N)=O)c(OC)c1,val,5,1,1,196534
pos,POS-C008374,CCN1CCCCC1CNC(=O)NCC(CO)c1ccc(F)cc1,val,8,1,1,477315
pos,POS-C008377,CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,val,8,1,1,105136
pos,POS-C008378,CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,val,16,1,1,112659
pos,POS-C008386,CCN1CCN(C(=O)CC2CCN(c3nnnn3C)CC2)CC1,val,8,1,1,115087
pos,POS-C008388,CCN1CCN(C(=O)COc2cccc(C(C)C)c2)CC12CCOC2,val,8,1,1,300926
pos,POS-C008392,CCN1CCN(C(=O)NCCS(=O)(=O)c2ccc(Cl)cc2)CC1,val,5,1,1,109912
pos,POS-C008394,CCN1CCN(C(=O)NCCn2ccnc2)CC1,val,5,1,1,33108
pos,POS-C008395,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,val,23,1,1,378466
pos,POS-C008407,CCN1CCN(C(c2cccnc2)c2cc(Cl)c3cccnc3c2O)CC1,val,5,1,1,315091
pos,POS-C008409,CCN1CCN(C2CCN(C(=O)Cc3ccco3)C2)CC1,val,8,1,1,153545
pos,POS-C008413,CCN1CCN(C2CCN(C(=O)c3cccc(C4CCOC4)c3)CC2)C1=O,val,8,1,1,325208
pos,POS-C008416,CCN1CCN(CC#CCOC2CCN(c3nc4cnccc4s3)CC2)CC1,val,8,1,1,325451
pos,POS-C008419,CCN1CCN(CC(O)COc2cccc3ccccc23)CC1,val,8,1,1,536180
pos,POS-C008422,CCN1CCN(CCNC(=O)Cn2c(=O)n(-c3ccc(F)cc3)c3ncccc32)CC1,val,8,1,1,546093
pos,POS-C008424,CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1,val,5,1,1,394670
pos,POS-C008427,CCN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1,val,8,1,1,75154
pos,POS-C008428,CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1,val,5,1,1,387172
pos,POS-C008440,CCN1CCN(c2c(Cl)cccc2NC(=O)C(C)(C)C)CC1,val,16,1,2,195359
pos,POS-C008444,CCN1CCN(c2cc(=O)n(-c3cccc(C)c3)c(=O)[nH]2)CC1,val,8,1,1,187966
pos,POS-C008454,CCN1CCN(c2ncc(-c3cc(=O)nc(Nc4cc(Cl)cc(Cl)c4)[nH]3)c(C)n2)CC1,val,5,1,1,314982
pos,POS-C008459,CCN1CC[C@H]2OCCN(C(=O)c3ccccc3-n3cccn3)[C@H]2C1,val,8,1,1,265202
pos,POS-C008463,CCN1CCc2c(sc(NC(=O)c3cccs3)c2C(N)=O)C1,val,8,1,1,96496
pos,POS-C008485,CCN1C[C@]2(OC(=O)c3ccccc3NC(C)=O)CC[C@H](OC)[C@]34C1[C@](O)(C[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC,val,8,1,1,411462
pos,POS-C008487,CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1,val,29,1,1,467296
pos,POS-C008491,CCN=C1SC(CC(=O)Nc2ccc(C(C)=O)cc2)C(=O)N1CC,val,8,1,1,183783
pos,POS-C008493,CCNC(=O)/C=C/c1cccc(Br)c1,val,5,1,1,12418
pos,POS-C008498,CCNC(=O)C1CN(C(=O)c2nnc(-c3ccccc3)o2)C1,val,8,1,1,457508
pos,POS-C008507,CCNC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(F)cc1,val,8,1,1,174787
pos,POS-C008530,CCNC(=O)N1CCN(C(=O)c2cc(Cl)ccc2F)CC1,val,5,1,1,454408
pos,POS-C008532,CCNC(=O)N1CCN(C(=O)c2cccc(-n3ccnn3)c2)CC1,val,5,1,1,144340
pos,POS-C008551,CCNC(=O)Nc1cccc(F)c1C(=O)O,val,5,1,1,1409
pos,POS-C008571,CCNC(=O)c1cnn(-c2ccc(-c3nc(CC)no3)cn2)c1C,val,10,1,2,136140
pos,POS-C008579,CCNC(=S)N/N=C/c1cccc(OCc2c(F)cccc2Cl)c1,val,5,1,1,166089
pos,POS-C008594,CCNCc1ccccc1NC(=O)[C@H]1OCCO[C@H]1C,val,8,1,1,110271
pos,POS-C008597,CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1,val,3,1,1,388282
pos,POS-C008598,CCNS(=O)(=O)c1cc(-c2c(CC)noc2NC(C)=O)ccc1C,val,5,1,1,145976
pos,POS-C008606,CCNS(=O)(=O)c1ccc2c(c1)N(C(=O)Cc1ccc(OC)cn1)CC2,val,8,1,1,530685
pos,POS-C008610,CCN[C@H](Cc1ccccc1)[C@H]1CCCO1,val,8,1,1,77486
pos,POS-C008615,CCNc1cc(C)nc(N2CCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)n1,val,8,1,1,368230
pos,POS-C008618,CCNc1cc(C)nc(N2CCN(Cc3csc(C)n3)CC2)n1,val,8,1,1,153123
pos,POS-C008629,CCNc1cc(NCCNC(=O)c2ccc3c(c2)OCO3)nc(C)n1,val,8,1,1,525842
pos,POS-C008630,CCNc1cc(NCCNC(=O)c2sc(C)nc2C)nc(C)n1,val,8,1,1,111542
pos,POS-C008657,CCNc1nc(NCC)nc(N/N=C/c2ccc(OC)cc2)n1,val,8,1,1,109284
pos,POS-C008679,CCNc1scnc1C(=O)O,val,8,1,1,430643
pos,POS-C008680,CCOC(=O)/C(=C(/O)C(C)Cl)c1nc(C)cs1,val,8,1,1,15514
pos,POS-C008700,CCOC(=O)C(CC)Sc1nnc(-c2c[nH]c3ccccc23)n1C,val,8,1,1,524990
pos,POS-C008706,CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br,val,5,1,1,278984
pos,POS-C008712,CCOC(=O)C(NC(C)=O)(c1ccccc1)C(F)(F)F,val,5,1,1,41687
pos,POS-C008720,CCOC(=O)C1=C(C)NC(=O)NC1c1c(C)nn(-c2ccc(C)cc2)c1Cl,val,8,1,1,255005
pos,POS-C008725,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,val,10,1,1,212331
pos,POS-C008729,CCOC(=O)C1=C(C)NC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1,val,5,1,1,408372
pos,POS-C008731,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1cn(-c2ccccc2)nn1,val,5,1,1,356187
pos,POS-C008733,CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)C1c1cnn(CC)c1C,val,5,1,1,267211
pos,POS-C008736,CCOC(=O)C1=C(CC)NC2=C(C(=O)CCC2)C1c1cc2c(cc1Br)OCO2,val,5,1,1,542071
pos,POS-C008737,CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl,val,30,1,1,294337
pos,POS-C008745,CCOC(=O)C1=C(N)Oc2cc(O)ccc2C1c1ccccc1,val,5,1,1,208301
pos,POS-C008746,CCOC(=O)C1=C(NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2,val,5,1,1,495110
pos,POS-C008747,CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1,val,16,1,1,154884
pos,POS-C008755,CCOC(=O)C1C(c2cccs2)NC(=O)NC1(O)C(F)(F)F,val,8,1,1,25290
pos,POS-C008756,CCOC(=O)C1C2NC(=S)N(C)[C@]1(C)Oc1ccccc12,val,8,1,1,99399
pos,POS-C008761,CCOC(=O)C1CCC(N(Cc2ccccc2)Cc2ccccc2)CC1,val,8,1,1,359109
pos,POS-C008781,CCOC(=O)C1CCCN1C(=O)c1sc2ccccc2c1Cl,val,8,1,1,516675
pos,POS-C008782,CCOC(=O)C1CCN(C(=O)C(C)Oc2cccc(Cl)c2)CC1,val,8,1,1,469896
pos,POS-C008790,CCOC(=O)C1CCN(C(=O)NC2CC(=O)N(c3ccc(OC)c(OC)c3)C2)CC1,val,8,1,1,325307
pos,POS-C008797,CCOC(=O)C1CCN(C(=O)c2cn3cc(C)ccc3n2)CC1,val,8,1,1,183483
pos,POS-C008810,CCOC(=O)C1CCN(c2c(C#N)cnc3cc(OC)ccc23)CC1,val,5,1,1,256442
pos,POS-C008812,CCOC(=O)C1CCN(c2ccc(-n3cccn3)nn2)CC1,val,5,1,1,103926
pos,POS-C008815,CCOC(=O)C1CCN(c2nc(-c3ccc(Cl)cc3)nc3ccccc23)CC1,val,6,1,1,333351
pos,POS-C008820,CCOC(=O)C1CCc2sc3ncn(CC(=O)c4ccc(F)cc4)c(=O)c3c21,val,5,1,1,276517
pos,POS-C008834,CCOC(=O)CCC(=O)N1CCC(Cn2nc(C)cc2C)CC1,val,8,1,1,196547
pos,POS-C008860,CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C)c1ccccn1,val,16,1,2,391792
pos,POS-C008867,CCOC(=O)CCc1c(C)nc2nc(-c3ccccc3)[nH]n2c1=O,val,5,1,1,172564
pos,POS-C008873,CCOC(=O)CN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1,val,8,1,1,531100
pos,POS-C008874,CCOC(=O)CN1CCC(OC2CC(NC(=O)OC(C)(C)C)C2)CC1,val,8,1,1,238085
pos,POS-C008875,CCOC(=O)CN1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1,val,6,1,1,231735
pos,POS-C008892,CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,val,8,1,1,242299
pos,POS-C008914,CCOC(=O)Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1,val,10,1,2,148986
pos,POS-C008915,CCOC(=O)Cc1nnc2c(N(CC)c3ccccc3)nc3nonc3n12,val,5,1,1,169333
pos,POS-C008916,CCOC(=O)Cn1c(-c2cc(C)ccc2C)csc1=Nc1ccc(F)cc1,val,16,1,2,310612
pos,POS-C008918,CCOC(=O)Cn1cc(S(=O)(=O)N2CCCCC2)ccc1=O,val,8,1,1,75614
pos,POS-C008925,CCOC(=O)N1C=CC(C)=CC2C(N3C(=O)c4ccccc4C3=O)C(=O)N21,val,5,1,1,243785
pos,POS-C008937,CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1,val,8,1,1,236062
pos,POS-C008939,CCOC(=O)N1CCC(Oc2ccc(Br)cn2)C1,val,5,1,1,27237
pos,POS-C008962,CCOC(=O)N1CCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)CC1,val,5,1,1,230187
pos,POS-C008977,CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])s1,val,5,1,1,37203
pos,POS-C008980,CCOC(=O)NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1,val,10,1,2,99721
pos,POS-C008983,CCOC(=O)NNc1nncc2ccccc12,val,5,1,1,13625
pos,POS-C008989,CCOC(=O)Nc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1,val,8,1,1,342250
pos,POS-C008991,CCOC(=O)Nc1ccc2c(c1)CCCN2C(=O)c1cccs1,val,8,1,1,468064
pos,POS-C008999,CCOC(=O)OC[C@H]1O[C@@H](Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)[C@H](O)[C@@H](O)[C@@H]1O,val,8,1,1,389566
pos,POS-C009000,CCOC(=O)O[C@]1(C(=O)OCCl)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C,val,10,1,1,370908
pos,POS-C009006,CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1N[C@H](C)c1ccccc1,val,8,1,1,485129
pos,POS-C009007,CCOC(=O)[C@@H]1[C@H]2C=C[C@H](C2)N1[C@H](C)c1ccccc1,val,5,1,1,185297
pos,POS-C009017,CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21,val,16,1,1,372034
pos,POS-C009022,CCOC(=O)[C@H](Cc1ccc(Nc2nccc3ccncc23)cc1)NC1=C(Br)C(=O)C12CCCCC2,val,5,1,1,398521
pos,POS-C009031,CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCCN3CCCCCC3)C2)c1C,val,8,1,1,397036
pos,POS-C009035,CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2ccc(C)cc2C)CC1,val,8,1,1,388245
pos,POS-C009045,CCOC(=O)c1c(C)[nH]c(=O)c(Sc2ccccc2)c1O,val,13,1,1,91635
pos,POS-C009063,CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl,val,10,1,2,506959
pos,POS-C009081,CCOC(=O)c1c(NC(=O)C2CCCCC2)sc2c1CCC(C)C2,val,5,1,1,270939
pos,POS-C009086,CCOC(=O)c1c(NC(=O)CN2CC3(C)CC2CC(C)(C)C3)sc2c1CCC(C)C2,val,8,1,1,372443
pos,POS-C009087,CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCC2,val,8,1,1,320255
pos,POS-C009092,CCOC(=O)c1c(NC(=O)Cc2ccc3c(c2)OCO3)sc2c1CCN(C(C)C)C2,val,8,1,1,341003
pos,POS-C009103,CCOC(=O)c1c(NC(=O)c2ccnn2CC)sc(C)c1C,val,5,1,1,459359
pos,POS-C009104,CCOC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1CC,val,5,1,1,140944
pos,POS-C009116,CCOC(=O)c1c(OCc2ccccc2)c(=O)ccn1NC(=O)OC(C)(C)C,val,8,1,1,292872
pos,POS-C009123,CCOC(=O)c1c[nH]c2c(I)cccc2c1=O,val,8,1,1,505102
pos,POS-C009129,CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1C[C@H](O)COc1ccc(Cl)cc1,val,8,1,1,335365
pos,POS-C009133,CCOC(=O)c1cc(=O)[nH]c2c1c(C)nn2C(C)C,val,5,1,1,47065
pos,POS-C009136,CCOC(=O)c1cc(C(=O)NCc2cc(OC)cc(OC)c2)nn1C,val,8,1,1,525615
pos,POS-C009159,CCOC(=O)c1ccc(-c2ccc(CN3CCC(O)(C(F)F)CC3)o2)cc1,val,5,1,1,288885
pos,POS-C009167,CCOC(=O)c1ccc(COc2ccc(-c3cnc4ccccc4n3)cc2)o1,val,8,1,1,329384
pos,POS-C009177,CCOC(=O)c1ccc(NC(=O)C2(c3ccc(OC)c(OC)c3)CCCC2)cc1,val,8,1,1,357333
pos,POS-C009178,CCOC(=O)c1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1,val,5,1,1,244407
pos,POS-C009183,CCOC(=O)c1ccc(NC(=O)N2CCC(c3cnn(C)c3)C2)cc1,val,8,1,1,225744
pos,POS-C009185,CCOC(=O)c1ccc(NC(=O)O[C@H]2[C@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H](OC(=O)Nc3ccc4c(c3)OCO4)[C@@H](OC)O[C@@H]2CO)cc1,val,5,1,1,412423
pos,POS-C009204,CCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)c1,val,5,1,1,265679
pos,POS-C009215,CCOC(=O)c1ccccc1N1C(=O)C2C(C1=O)C1(C)c3ccccc3C2(C)c2ccccc21,val,5,1,1,401746
pos,POS-C009220,CCOC(=O)c1ccccc1NC(=O)CN1CCN(Cc2csc(C)n2)CC1,val,8,1,1,540322
pos,POS-C009230,CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1,val,5,1,1,197274
pos,POS-C009237,CCOC(=O)c1cn(Cc2ccccc2)c2cc(F)c(F)cc2c1=O,val,8,1,1,239979
pos,POS-C009240,CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)OC[C@@H]2C,val,16,1,2,85597
pos,POS-C009279,CCOC(=O)c1cnc2nc(C)ccc2c1Nc1ccc(F)c(F)c1,val,8,1,1,471997
pos,POS-C009291,CCOC(=O)c1cnn(-c2ncnc3sc(C)c(C)c23)c1N,val,8,1,1,64506
pos,POS-C009296,CCOC(=O)c1cnn2ccc(NC(=O)c3cc(C)cs3)cc12,val,8,1,1,516483
pos,POS-C009300,CCOC(=O)c1csc(N2CCN(C(=O)OC(C)(C)C)CC2)n1,val,8,1,1,112724
pos,POS-C009301,CCOC(=O)c1csc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)n1,val,5,1,1,131516
pos,POS-C009305,CCOC(=O)c1nc(C)sc1C(=O)c1ccc(OC)c(OC)c1,val,8,1,1,132985
pos,POS-C009306,CCOC(=O)c1nc(N(C)C2CCCCC2)c2ccccc2n1,val,8,1,1,227621
pos,POS-C009307,CCOC(=O)c1nc(N(C)CCc2ccccn2)ccc1Br,val,8,1,1,133086
pos,POS-C009311,CCOC(=O)c1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)c2ccccc2n1,val,8,1,1,353896
pos,POS-C009324,CCOC(=O)c1nc2ccc(C)cn2c1I,val,8,1,1,11565
pos,POS-C009328,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,val,13,1,1,87678
pos,POS-C009359,CCOC(=O)c1oc2ccccc2c1NC(=O)c1c(F)cccc1F,val,5,1,1,198907
pos,POS-C009361,CCOC(=O)c1oc2nc(-c3cccs3)cc(-c3ccco3)c2c1N,val,5,1,1,200441
pos,POS-C009373,CCOC(=O)c1sc(NC(=O)C2CCCCC2C(=O)O)nc1C,val,8,1,1,106280
pos,POS-C009386,CCOC(=O)c1sc2nc(C(C)(C)C)cc(C(F)(F)F)c2c1N,val,5,1,1,513629
pos,POS-C009390,CCOC(=O)c1sc2nc(Cc3ccccc3)[nH]c(=O)c2c1C,val,5,1,1,466567
pos,POS-C009402,CCOC(=O)n1ccn(C)c1=S,val,10,1,1,501133
pos,POS-C009404,CCOC(C(=O)Nc1cnc2n[nH]c(C)c2c1)c1ccccc1,val,8,1,1,172028
pos,POS-C009418,CCOC1CCCN(C(=O)Cn2cnc(-c3ccccc3)cc2=O)C1,val,8,1,1,261992
pos,POS-C009422,CCOC1CN(S(=O)(=O)c2c(C)cnn2C)C1,val,5,1,1,5567
pos,POS-C009424,CCOCC(=O)N(Cc1ccco1)Cc1nn(C)c2c1CCC2,val,8,1,1,190298
pos,POS-C009430,CCOCC(=O)N1CCCN(S(=O)(=O)c2cnn(C)c2)CC1,val,8,1,1,53182
pos,POS-C009436,CCOCC(=O)NCCn1nc(-c2cccs2)cc1C1CC1,val,8,1,1,520089
pos,POS-C009442,CCOCC1CCCN(S(=O)(=O)c2csnc2C(=O)O)C1,val,5,1,1,31515
pos,POS-C009444,CCOCCCN1C(=O)C(O)=C(C(C)=O)C1c1ccc(O)cc1,val,8,1,1,525884
pos,POS-C009445,CCOCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(C)CC1,val,8,1,1,372342
pos,POS-C009458,CCOCCOC(=O)C1=C(C)NC2(O)c3ccccc3C(=O)C12O,val,6,1,1,178197
pos,POS-C009459,CCOCCOc1ccc(C(=O)N2CCc3ccccc32)cc1,val,8,1,1,534600
pos,POS-C009465,CCOCCOc1ccccc1NC(=O)NC1CCCCC1,val,5,1,1,526737
pos,POS-C009471,CCOCCn1c(=O)c2c(nc(-n3nc(C)cc3C)n2Cc2ccccc2F)n(C)c1=O,val,5,1,1,339258
pos,POS-C009476,CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O,val,8,1,1,362862
pos,POS-C009478,CCOCCn1cnc2c(oc3nc(OC)cc(C)c32)c1=O,val,5,1,1,96981
pos,POS-C009489,CCOP(=O)(CC(=O)C1CCCCC1)OCC,val,8,1,1,33928
pos,POS-C009501,CCO[C@H]1CCN[C@@H](c2ccc(C(=O)OC)cc2)C1,val,8,1,1,109392
pos,POS-C009506,CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,val,16,1,1,530819
pos,POS-C009511,CCOc1c(Cl)cc(CNCCN2CCOCC2)cc1OC,val,8,1,1,153372
pos,POS-C009512,CCOc1c(Cl)cc(CNc2ccc3nc(C)nn3n2)cc1OC,val,8,1,1,133554
pos,POS-C009514,CCOc1c(Cl)cc(Cl)cc1CNc1nnnn1C,val,8,1,1,13987
pos,POS-C009524,CCOc1cc(/C=N/NC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1,val,5,1,1,545865
pos,POS-C009545,CCOc1cc(C(=O)Nc2ccc3c(c2)N(C)S(=O)(=O)N3C)cc(OCC)c1OCC,val,5,1,1,323336
pos,POS-C009549,CCOc1cc(C(=O)Nn2cnnc2)cc(OCC)c1OCC,val,8,1,1,106866
pos,POS-C009553,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1,val,14,1,1,499548
pos,POS-C009554,CCOc1cc(C(C)(C)C)ccc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1,val,5,1,1,499371
pos,POS-C009555,CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,val,10,1,2,337763
pos,POS-C009560,CCOc1cc(C2C(C#N)=C(N)Oc3cc(N)ccc32)ccc1OCc1ccccc1,val,5,1,1,375083
pos,POS-C009561,CCOc1cc(C2C(C(=O)OC)=C(C)Nc3ncnn32)ccc1OCc1ccccc1F,val,8,1,1,352240
pos,POS-C009567,CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,val,16,1,1,395741
pos,POS-C009584,CCOc1cc(CNn2nnnc2N)cc(Cl)c1OCC,val,10,1,2,30122
pos,POS-C009587,CCOc1cc(Cl)ccc1CNC(=O)c1cc(C2CC2)n(C)n1,val,5,1,1,178423
pos,POS-C009588,CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c(C)c2OC)c(F)c1,val,3,1,1,365224
pos,POS-C009596,CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1,val,8,1,1,490849
pos,POS-C009602,CCOc1cc(NC(C)=O)ccc1C(=O)OC,val,5,1,1,450331
pos,POS-C009618,CCOc1cc2c(cc1CNC(=O)c1cccc(C(=O)O)n1)OC(C)C2,val,5,1,1,253318
pos,POS-C009620,CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,val,5,1,1,364270
pos,POS-C009646,CCOc1ccc(-c2cccc(NC(=O)COc3ccc(Cl)cc3)c2)nn1,val,8,1,1,537616
pos,POS-C009653,CCOc1ccc(-c2n[nH]c(C)c2Oc2cccc(OC)c2)c(O)c1,val,16,1,2,252982
pos,POS-C009655,CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1OCC,val,8,1,1,356848
pos,POS-C009670,CCOc1ccc(-n2c(-c3cccs3)nc3ccccc3c2=O)cc1,val,6,1,1,275471
pos,POS-C009673,CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1,val,8,1,1,410186
pos,POS-C009675,CCOc1ccc(-n2ccn3c(=O)n(Cc4c(F)cccc4Cl)nc3c2=O)cc1,val,8,1,1,275143
pos,POS-C009676,CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,val,15,1,1,487414
pos,POS-C009682,CCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCCC(C)C)s3)c2C)cc1,val,8,1,1,323401
pos,POS-C009686,CCOc1ccc(/C=C2\NCCc3cc(OCC)c(OCC)cc32)cc1OCC,val,7,1,1,371193
pos,POS-C009695,CCOc1ccc(C(=O)CCC(=O)Nc2cccc3ccccc23)cc1,val,5,1,1,333189
pos,POS-C009710,CCOc1ccc(C(=O)NC2CCCN(c3ccc(C)nn3)C2)cc1,val,8,1,1,265173
pos,POS-C009719,CCOc1ccc(C(=O)NCc2ccc(-c3ccsc3)o2)cc1,val,5,1,1,208255
pos,POS-C009734,CCOc1ccc(C(=O)Oc2c(I)c(OCC)cc(OCC)c2C(C)=O)cc1,val,4,1,1,315477
pos,POS-C009746,CCOc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1OC,val,5,1,1,385130
pos,POS-C009767,CCOc1ccc(CC(=O)N2CCC3(CC2)Nc2cccnc2N=C3NC2CCCC2)cc1,val,6,1,1,388587
pos,POS-C009772,CCOc1ccc(CC(=O)NC2CN(c3cnccn3)C2)cc1,val,9,1,1,181098
pos,POS-C009779,CCOc1ccc(CC(=O)NCCn2ncc3c(=O)n(Cc4ccccc4C)cnc32)cc1,val,8,1,1,378384
pos,POS-C009788,CCOc1ccc(CC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc1,val,8,1,1,355839
pos,POS-C009796,CCOc1ccc(CN2CCC(NC(=O)c3ccnn3C)C2)cn1,val,8,1,1,191249
pos,POS-C009797,CCOc1ccc(CN2CCN(C(=O)Cc3cccnc3)CC2)cn1,val,5,1,1,265376
pos,POS-C009800,CCOc1ccc(CN2CCc3nc(N4CCN(C)CC4)ncc3C2)cc1OC,val,5,1,1,345860
pos,POS-C009812,CCOc1ccc(CNCCCN2CCOCC2)cc1OCC,val,8,1,1,237677
pos,POS-C009829,CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)NC2CC2)cc1,val,5,1,1,180501
pos,POS-C009832,CCOc1ccc(N2C(=O)CC(N(C)Cc3ccccc3)C2=O)cc1,val,8,1,1,483353
pos,POS-C009835,CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,val,5,1,1,487559
pos,POS-C009852,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)c2ccc(C)cc2)cc1,val,8,1,1,392731
pos,POS-C009853,CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(OC)cc2)cc1,val,5,1,1,377206
pos,POS-C009858,CCOc1ccc(NC(=O)C2CC(=O)N=C(Nc3ccc(Cl)c(Cl)c3)S2)cc1,val,8,1,1,242534
pos,POS-C009859,CCOc1ccc(NC(=O)C2CC(=O)NC(N3CCCCC3)=N2)cc1,val,8,1,1,231815
pos,POS-C009874,CCOc1ccc(NC(=O)Cc2nnc(-c3ccncc3)o2)cc1,val,8,1,1,165221
pos,POS-C009878,CCOc1ccc(NC(=O)N(CCOC)Cc2ccoc2)cc1,val,8,1,1,187182
pos,POS-C009886,CCOc1ccc(NC(=O)N2CCN(c3cccnc3)C(=O)C2)cc1,val,8,1,1,219209
pos,POS-C009888,CCOc1ccc(NC(=O)NC2CCc3[nH]ncc3C2)cc1OC,val,8,1,1,188533
pos,POS-C009891,CCOc1ccc(NC(=O)NCC2(O)Cc3ccccc3C2)cc1,val,8,1,1,259143
pos,POS-C009907,CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1,val,6,1,1,247322
pos,POS-C009912,CCOc1ccc(Nc2ncnc3sc(C)cc23)cc1,val,7,1,1,91019
pos,POS-C009916,CCOc1ccc(OCC)c(S(=O)(=O)N2CCCCCC2)c1,val,8,1,1,521332
pos,POS-C009917,CCOc1ccc(OCC)c(S(=O)(=O)NC2CCCCCC2)c1,val,5,1,1,196971
pos,POS-C009918,CCOc1ccc(OCC)c(S(=O)(=O)NCc2cccs2)c1,val,5,1,1,459405
pos,POS-C009923,CCOc1ccc(OCc2ccc(C(=O)N3CCC(C)CC3)o2)cc1,val,8,1,1,296108
pos,POS-C009929,CCOc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2C)cc1,val,8,1,1,108794
pos,POS-C009931,CCOc1ccc(S(=O)(=O)N(CC)C2CCCCC2)cc1,val,5,1,1,465063
pos,POS-C009934,CCOc1ccc(S(=O)(=O)N2CC3CN(c4nccc(OC)n4)CC3C2)cc1C,val,6,1,1,297094
pos,POS-C009935,CCOc1ccc(S(=O)(=O)N2CCC(n3ccnn3)CC2)cc1,val,8,1,1,106763
pos,POS-C009951,CCOc1ccc(S(=O)(=O)Nc2cnc3ccnn3c2)cc1C,val,8,1,1,457679
pos,POS-C009953,CCOc1ccc(S(=O)(=O)Nc2nccs2)c2ccccc12,val,8,1,1,456590
pos,POS-C009954,CCOc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,val,5,1,1,341067
pos,POS-C009956,CCOc1ccc(Sc2c(NC(C)=O)c3ccccc3n2C(C)=O)cc1,val,5,1,1,282528
pos,POS-C009958,CCOc1ccc2c(-c3cccc(F)c3)nn(CC(=O)N(C)c3ccc4nc(C)oc4c3)c(=O)c2c1,val,5,1,1,551956
pos,POS-C009960,CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OCC,val,8,1,1,487109
pos,POS-C009973,CCOc1ccc2cccc(NC(=O)Cc3cccs3)c2n1,val,8,1,1,164635
pos,POS-C009994,CCOc1ccc2nc(Cl)c(C3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)cc2c1,val,8,1,1,333365
pos,POS-C009996,CCOc1ccc2nc(N3CC(Cn4ccnc4)C3)sc2c1,val,8,1,1,518190
pos,POS-C009997,CCOc1ccc2nc(N3CCC(C(=O)NC(C)(C)C)C3)sc2c1,val,8,1,1,233122
pos,POS-C009998,CCOc1ccc2nc(N3CCN(c4ncccn4)CC3)sc2c1,val,5,1,1,177647
pos,POS-C010008,CCOc1ccc2nc(Nc3nc(=O)c(CC)c(C)[nH]3)nc(C)c2c1,val,6,1,1,475035
pos,POS-C010018,CCOc1cccc(-c2nn3c(=O)c(C)nnc3s2)c1OCC,val,8,1,1,457707
pos,POS-C010021,CCOc1cccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1,val,5,1,1,385108
pos,POS-C010028,CCOc1cccc(CNCC2CCCO2)c1OCc1ccccc1,val,7,1,1,323766
pos,POS-C010032,CCOc1cccc(CNc2nn[nH]n2)c1OCc1ccc(C)cc1,val,8,1,1,475027
pos,POS-C010043,CCOc1cccc(S(=O)(=O)N2CCN(C(C)C)C(=O)C2)c1,val,8,1,1,110620
pos,POS-C010050,CCOc1cccc2sc(N(Cc3ccccn3)C(=O)CN(C)S(C)(=O)=O)nc12,val,5,1,1,260538
pos,POS-C010053,CCOc1ccccc1-c1c(C#N)c(N)nc2c1CN(C)CC2,val,5,1,1,218372
pos,POS-C010062,CCOc1ccccc1/C=C1\C(=O)Nc2ccccc21,val,5,1,1,162976
pos,POS-C010071,CCOc1ccccc1C(=O)N(Cc1ccoc1)Cc1cccs1,val,8,1,1,250788
pos,POS-C010072,CCOc1ccccc1C(=O)N1CCC(Oc2cc(C)oc(=O)c2)C1,val,8,1,1,257798
pos,POS-C010081,CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cnn(CCOC)c1,val,8,1,1,297019
pos,POS-C010097,CCOc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,val,8,1,1,375495
pos,POS-C010099,CCOc1ccccc1C(=O)NCC1CCN(Cc2ccco2)CC1,val,8,1,1,296601
pos,POS-C010101,CCOc1ccccc1C(=O)NCCN1c2cc(F)ccc2N(C)S1(=O)=O,val,8,1,1,216778
pos,POS-C010115,CCOc1ccccc1C(=O)Nc1ccsc1C(=O)OC,val,5,1,1,91741
pos,POS-C010116,CCOc1ccccc1C(N)=O,val,10,1,1,440402
pos,POS-C010120,CCOc1ccccc1CCNC(=O)/C=C/c1c[nH]c2c(OC)cccc12,val,8,1,1,337577
pos,POS-C010123,CCOc1ccccc1CN1CCN(c2ccnc(OC)c2)C(=O)C1,val,5,1,1,262303
pos,POS-C010125,CCOc1ccccc1CNC(=O)CN1CCCCCCC1=O,val,7,1,1,477062
pos,POS-C010131,CCOc1ccccc1CNCCNC(=O)c1nonc1N,val,8,1,1,74209
pos,POS-C010138,CCOc1ccccc1NC(=O)C1CC(=O)n2c(nc3ccccc32)N1,val,10,1,1,247286
pos,POS-C010139,CCOc1ccccc1NC(=O)CCc1cccc2[nH]ccc12,val,8,1,1,252309
pos,POS-C010147,CCOc1ccccc1NC(=O)Cn1nc(C2CC2)cc1C(=O)N1CCCC1,val,8,1,1,322036
pos,POS-C010162,CCOc1ccccc1NC(=O)NCc1ccc(-c2ccco2)nc1,val,5,1,1,533660
pos,POS-C010165,CCOc1ccccc1NC(=O)c1cc(=O)c2cc(OC)ccc2o1,val,5,1,1,244513
pos,POS-C010168,CCOc1ccccc1NC(=O)c1cccc(NC(=O)COc2c(C)cccc2C)c1,val,8,1,1,377229
pos,POS-C010173,CCOc1ccccc1Nc1ncnc2c1cnn2-c1ccccc1,val,7,1,1,243978
pos,POS-C010195,CCOc1ccnc2sc(C(=O)O)cc12,val,8,1,1,9949
pos,POS-C010200,CCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1ccc2c(c1)OCCO2,val,8,1,1,481793
pos,POS-C010204,CCOc1cn(C)c(C(=O)NCc2ccc3c(c2)OCO3)cc1=O,val,8,1,1,468155
pos,POS-C010210,CCOc1coc(C(=O)NCc2ccccc2Cl)cc1=O,val,5,1,1,87229
pos,POS-C010220,CCOc1nc2c(c(C)nn2-c2cccc(C)c2)c(C)c1CCC(=O)N1CCN(c2ccccn2)CC1,val,5,1,1,403238
pos,POS-C010223,CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,val,16,1,1,362620
pos,POS-C010227,CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1,val,5,1,1,550367
pos,POS-C010229,CCOc1ncc(NC(=O)Nc2ccccc2C)c(OCC)n1,val,8,1,1,143749
pos,POS-C010235,CCOc1ncccc1C(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,val,7,1,1,535259
pos,POS-C010241,CCOc1ncccc1C(=O)Nc1c(C(C)C)cccc1C(C)C,val,8,1,1,296522
pos,POS-C010247,CCOc1ncccc1CN(C)C(=O)NCCc1ccccc1,val,9,1,1,227666
pos,POS-C010253,CCOc1ncccc1CN(C)C(=O)c1ccc2nc[nH]c2c1,val,5,1,1,172280
pos,POS-C010258,CCOc1ncccc1CNC(=O)NCc1cccc(OC)c1,val,9,1,1,183437
pos,POS-C010261,CCOc1ncccc1CNC(=O)c1nn(CC)cc1Cl,val,8,1,1,454441
pos,POS-C010270,CCOc1nccnc1N1CCC(NC(=O)NCc2ccccc2)C1,val,5,1,1,229451
pos,POS-C010277,CCOc1nn(CC)cc1-c1nnc(SCC(=O)N2CCc3ccccc32)n1CC,val,8,1,1,322324
pos,POS-C010282,CCOc1nn(CC)cc1C(=O)Nc1ccc2c(c1)OCCO2,val,8,1,1,139216
pos,POS-C010300,CCS(=O)(=O)N1CCCc2cc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)ccc21,val,8,1,1,337271
pos,POS-C010311,CCS(=O)(=O)N1CCN(CC(O)c2cccs2)CC1,val,5,1,1,32519
pos,POS-C010312,CCS(=O)(=O)N1CCN(c2cc(C)nc(C)n2)CC1,val,8,1,1,32612
pos,POS-C010332,CCS(=O)(=O)c1cc(F)ccc1NC(=O)NC1CCCn2nc(C)nc21,val,8,1,1,142070
pos,POS-C010337,CCS(=O)(=O)c1ccc(C(C)NC(=O)N2CCCc3cc(OC)ccc3C2)cc1,val,8,1,1,343131
pos,POS-C010338,CCS(=O)(=O)c1ccc(CC(=O)NC2(C(=O)O)CCCCC2)cc1,val,5,1,1,192037
pos,POS-C010342,CCS(=O)(=O)c1ccc2c(c1)N(Cc1nc(-c3ccccc3Cl)no1)C(=O)CO2,val,5,1,1,532710
pos,POS-C010347,CCS(=O)(=O)c1nnc(NC(=O)Cc2ccc(OC)cc2)s1,val,5,1,1,507585
pos,POS-C010350,CCSC1=NCCN1C(=O)c1c(-c2ccccc2Cl)noc1C,val,8,1,1,125672
pos,POS-C010352,CCSC1=NCCN1C(=O)c1ccc(S(=O)(=O)N(C)C)cc1,val,8,1,1,73811
pos,POS-C010357,CCSC1CCCCN(C(=O)c2ccn(C3CCOCC3)n2)C1,val,8,1,1,526832
pos,POS-C010382,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(F)cc2)n1,val,5,1,1,258005
pos,POS-C010383,CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,val,5,1,1,484164
pos,POS-C010385,CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,val,5,1,1,351927
pos,POS-C010391,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)s1,val,5,1,1,475107
pos,POS-C010407,CC[C@@H](C)[C@@H](CO)NC(=O)c1n[nH]c2c1CCCCC2,val,5,1,1,114311
pos,POS-C010409,CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC(O)CCl)OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C1=O,val,8,1,1,404664
pos,POS-C010428,CC[C@@H](C)[C@H](NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O,val,5,1,1,529700
pos,POS-C010433,CC[C@@H](C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,val,13,1,1,490588
pos,POS-C010437,CC[C@@H](NC(=O)Nc1cnn(CC(=O)N2CC(C)OC(C)C2)c1)c1cccc([N+](=O)[O-])c1,val,5,1,1,324669
pos,POS-C010442,CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1,val,4,1,1,400961
pos,POS-C010453,CC[C@@H]1[C@H](F)C(=O)N[C@@H]1COc1nccc2cc(C(N)=O)c(OC)cc12,val,5,1,1,474279
pos,POS-C010455,CC[C@@H]1[C@H]2CCCCN3[C@H]2[C@@H](C[C@H]3[C@@H]2C[C@H](C)C(=O)O2)[C@H]2[C@@H]1OC(=O)[C@H]2C,val,5,1,1,346564
pos,POS-C010457,CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F,val,5,1,1,213013
pos,POS-C010458,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)C(OCCO)c2cc3ccccc3nc2-1,val,5,1,1,331768
pos,POS-C010459,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](N)CC3,val,8,1,1,363586
pos,POS-C010461,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C,val,13,1,1,378205
pos,POS-C010465,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1,val,8,1,1,275578
pos,POS-C010466,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(OC)cccc3nc2-1,val,8,1,1,305534
pos,POS-C010476,CC[C@H](C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1,val,8,1,1,226985
pos,POS-C010477,CC[C@H](C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs1,val,5,1,1,233345
pos,POS-C010483,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,val,21,1,1,419100
pos,POS-C010515,CC[C@H](C)[C@H]1NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C)O)[C@@H](C)OC(=O)[C@H](Cc2ccc(OC)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)C(=O)[C@H](C(C)C)OC(=O)C[C@@H]1O,val,8,1,1,426400
pos,POS-C010533,CC[C@H]1/C=C/C=C/C[C@@H](C)[C@H](O)[C@@](C)(O)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)/C=C/C(=O)O[C@@H]2[C@H](C)[C@H](CC1)O[C@]1(CC[C@H](C)[C@H](C[C@@H](C)O)O1)[C@H]2C,val,8,1,1,422741
pos,POS-C010542,CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC,val,8,1,1,343060
pos,POS-C010545,CC[C@H]1COC(c2ccccc2NC(=O)c2ccc3ccccc3n2)=N1,val,8,1,1,307036
pos,POS-C010557,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)/C(=N\OC)[C@H](C)[C@@H](O)[C@]1(C)O,val,7,1,1,499397
pos,POS-C010563,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)[C@@H]2N[C@@H](COCCOC)O[C@H]([C@H]2C)[C@]1(C)O,val,4,1,1,421527
pos,POS-C010566,CC[C@H]1O[C@@H]2O[C@H](/C=C/C=C/C=C/c3oc(=O)cc(OC)c3C)[C@H](O)[C@]2(C)[C@@]1(C)O,val,5,1,1,493204
pos,POS-C010567,CC[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C3\CO[C@@H]4/C(=N\O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2,val,8,1,1,411669
pos,POS-C010572,CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,val,3,1,1,422874
pos,POS-C010582,CCc1[nH]c(=O)c(C(=O)N(C)CCn2cccn2)cc1C,val,8,1,1,459675
pos,POS-C010592,CCc1c(-c2ccc(F)cc2)nn2c1NC(=O)C2CC(=O)Nc1ccccc1C(=O)OC,val,8,1,1,349839
pos,POS-C010600,CCc1c(C(=O)N(C)c2ccccc2)cnn1-c1ccccn1,val,8,1,1,211426
pos,POS-C010603,CCc1c(C(=O)N/N=C/c2cn[nH]c2-c2ccc(F)cc2)csc1C,val,8,1,1,528688
pos,POS-C010605,CCc1c(C(=O)N2CCCN(C(=O)c3ccc(F)cc3)CC2)cnn1C,val,8,1,1,261607
pos,POS-C010613,CCc1c(C(=O)NNC(=O)C(O)c2cc(F)cc(F)c2)ccc(O)c1C,val,5,1,1,209272
pos,POS-C010622,CCc1c(C(=O)Nc2cccc(F)c2)cnn1-c1ccccn1,val,5,1,1,162018
pos,POS-C010631,CCc1c(C(=O)O)cnn1-c1ccccc1Cl,val,8,1,1,22284
pos,POS-C010643,CCc1c(C)[nH]c(SCc2ccc(Br)cc2)nc1=O,val,12,1,1,62683
pos,POS-C010655,CCc1c(C)ncnc1N1CCN(c2ccc(C#N)nc2)CC1,val,6,1,1,181517
pos,POS-C010661,CCc1c(C)sc(NC(=O)C2CCCCC2C(=O)O)c1C(=O)OC(C)C,val,8,1,1,480988
pos,POS-C010665,CCc1c(C)sc(NC(=O)c2ccncc2)c1C(=O)OC,val,8,1,1,93476
pos,POS-C010668,CCc1c(O)cc(-c2ccc(F)cc2)n(-c2ccccc2)c1=O,val,5,1,1,241453
pos,POS-C010674,CCc1c[nH]c(=O)c(C(=O)O)c1,val,8,1,1,439066
pos,POS-C010678,CCc1cc(-c2csc(S(=O)(=O)N3CCN(c4ccc(Cl)cc4)CC3)c2)on1,val,5,1,1,251327
pos,POS-C010695,CCc1cc(=O)oc2c(C)c(OC(C)C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,val,5,1,1,549091
pos,POS-C010707,CCc1cc(C(=O)N/N=C/c2c(C)[nH]c3ccccc23)cs1,val,16,1,1,168325
pos,POS-C010715,CCc1cc(C(=O)NCc2cccnc2-n2ccnc2)n[nH]1,val,5,1,1,94435
pos,POS-C010729,CCc1cc(C2CC2)nc(NC(=O)c2cc3cc(F)ccc3o2)n1,val,8,1,1,472198
pos,POS-C010732,CCc1cc(CC)n(-c2nc3c(c(=O)n(CC(=O)C(C)(C)C)c(=O)n3C)n2C(C)C)n1,val,8,1,1,346214
pos,POS-C010746,CCc1cc(N2CCC(c3ncc[nH]3)CC2)nc(C)n1,val,5,1,1,108942
pos,POS-C010761,CCc1cc(N2CCN(c3nc4ccccc4o3)CC2)nc(C2CC2)n1,val,6,1,1,290314
pos,POS-C010765,CCc1cc(NC(=O)C(C)c2cn(C)c3ccccc23)n(C)n1,val,8,1,1,475435
pos,POS-C010767,CCc1cc(NC(=O)N2CCCC(C(N)=O)C2)c2ccccc2n1,val,7,1,1,225295
pos,POS-C010779,CCc1cc(Nc2ccc(S(C)(=O)=O)cc2)nc(C2CC2)n1,val,5,1,1,138227
pos,POS-C010786,CCc1cc2c(=O)[nH]c(CNc3cccc(Cl)c3)nc2s1,val,10,1,2,86981
pos,POS-C010787,CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OCC#N,val,5,1,1,350394
pos,POS-C010803,CCc1cc2c(Nc3cnn(C)c3C(F)F)ncnc2s1,val,8,1,1,39753
pos,POS-C010809,CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,val,22,1,1,406278
pos,POS-C010823,CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1,val,8,1,1,492572
pos,POS-C010832,CCc1ccc(-n2nnc(C(=O)N3CCCc4ccccc43)c2C)cc1,val,8,1,1,313530
pos,POS-C010835,CCc1ccc(/C(C)=N/NS(=O)(=O)c2ccc(OC)cc2)s1,val,8,1,1,99459
pos,POS-C010846,CCc1ccc(C(=O)N2CCN(C(=O)c3coc(=O)c4ccccc34)CC2)cc1,val,5,1,1,351017
pos,POS-C010852,CCc1ccc(C(=O)NCCNc2cc(-n3cccn3)ncn2)cc1,val,5,1,1,474479
pos,POS-C010859,CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1,val,8,1,1,405608
pos,POS-C010861,CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1,val,5,1,1,546994
pos,POS-C010876,CCc1ccc(C2SCC(=O)N2Cc2ccc(OC)cc2)cc1,val,5,1,1,479786
pos,POS-C010879,CCc1ccc(CCNC(=O)C2CCCc3nnn(C)c32)cc1,val,8,1,1,476104
pos,POS-C010880,CCc1ccc(CCNC(=O)c2ccc(C3(O)COC3)cc2)cc1,val,5,1,1,291078
pos,POS-C010883,CCc1ccc(CN(C(C)=O)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1,val,5,1,1,474978
pos,POS-C010887,CCc1ccc(CNC(=O)N2CCCC(N3CCCC3)C2)s1,val,8,1,1,471659
pos,POS-C010893,CCc1ccc(N2C(=O)CC(N(CCc3ccc(OC)cc3)C(=O)c3ccc(Cl)cc3)C2=O)cc1,val,8,1,1,398197
pos,POS-C010908,CCc1ccc(NC(=O)Nc2cnn(CC3CCCO3)c2)cc1F,val,8,1,1,182735
pos,POS-C010912,CCc1ccc(NC(=O)c2sc(-c3cccn3CC)nc2C)cc1,val,8,1,1,256648
pos,POS-C010914,CCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1,val,5,1,1,169902
pos,POS-C010916,CCc1ccc(Nc2ncnc3c2cnn3Cc2ccc(C)cc2)cc1,val,14,1,2,311527
pos,POS-C010944,CCc1ccc(S(=O)(=O)Nc2cc(-c3cccs3)nn2-c2ccccc2)cc1,val,8,1,1,307185
pos,POS-C010949,CCc1ccc2c(Cl)c(C(=O)NCc3ccccn3)sc2c1,val,5,1,1,161282
pos,POS-C010950,CCc1ccc2c(c1)CCN(C(=O)NCc1ccn(C(C)C)n1)C2,val,8,1,1,268755
pos,POS-C010952,CCc1ccc2nc(C)cc(C(=O)N3CCSCC3)c2c1,val,7,1,1,469086
pos,POS-C010953,CCc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3cccs3)sc2c1,val,8,1,1,319971
pos,POS-C010957,CCc1ccc2occ(C(=O)N3CCCC3c3cn(C)nc3C)c2c1,val,7,1,1,289441
pos,POS-C010967,CCc1cccc(C)c1NC(=O)CSc1nc(C)c(C)o1,val,8,1,1,142371
pos,POS-C010972,CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc21,val,5,1,1,293344
pos,POS-C010976,CCc1cccc(C)c1NS(=O)(=O)c1cnc2n1CCC2,val,8,1,1,102817
pos,POS-C010986,CCc1cccc(CC)c1NC(=O)COC(=O)C1C2CC3OC(=O)C1C3C2,val,5,1,1,321078
pos,POS-C010988,CCc1cccc(CC)c1NC(=O)Cn1cnc2scc(-c3ccc(OC)cc3)c2c1=O,val,8,1,1,376700
pos,POS-C011022,CCc1ccccc1N(C)S(=O)(=O)c1ccccc1-c1nc(-c2ccccc2)no1,val,8,1,1,349990
pos,POS-C011028,CCc1ccccc1N1CN(Cc2ccccc2)CNC1=S,val,8,1,1,221848
pos,POS-C011041,CCc1ccccc1NC(=O)c1ccc(C(=O)c2ccccc2)cc1,val,8,1,1,330835
pos,POS-C011042,CCc1ccccc1NC(=O)c1cccn1Cc1noc(C)n1,val,8,1,1,172232
pos,POS-C011068,CCc1ccnc(C(=O)NC2CCCN(CC(F)(F)F)C2=O)c1,val,8,1,1,98659
pos,POS-C011071,CCc1ccsc1C(=O)N1CCC(N2CCNC2=O)CC1,val,8,1,1,108363
pos,POS-C011085,CCc1cnc(N2CCC(c3nnc4ccc(C5CC5)nn34)CC2)nc1,val,6,1,1,263133
pos,POS-C011086,CCc1cnc(N2CCCC(COc3cccc(OC)n3)C2)nc1,val,8,1,1,476677
pos,POS-C011097,CCc1cnc(OC2CCN(C(=O)CN3C(=O)CCC3=O)CC2)nc1,val,8,1,1,526009
pos,POS-C011102,CCc1cnc(OC2CCN(C3CCSCC3)CC2)nc1,val,8,1,1,153681
pos,POS-C011105,CCc1cnc(OC2CCN(Cc3sccc3C)CC2)nc1,val,8,1,1,190770
pos,POS-C011112,CCc1cncc(C(=O)NC2CCCN(c3cc(C)nn3C)C2)c1,val,8,1,1,233593
pos,POS-C011115,CCc1cnccc1CNC(=O)C1CC(O)CN1C(=O)Cc1ccccc1F,val,8,1,1,317214
pos,POS-C011117,CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12,val,16,1,1,324579
pos,POS-C011123,CCc1csc(-n2cc(C(=O)N3CCc4c(Cl)cccc4C3)cn2)n1,val,5,1,1,205978
pos,POS-C011142,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)NC4CCC(C)CC4)C3)c2)no1,val,5,1,1,325859
pos,POS-C011153,CCc1nc(C(=O)O)co1,val,5,1,1,557626
pos,POS-C011155,CCc1nc(C(=O)O)nn1-c1ccccc1Cl,val,7,1,1,447654
pos,POS-C011162,CCc1nc(C)c(-c2nc(C3(c4cc(F)ccc4C)CC3)no2)o1,val,5,1,1,209512
pos,POS-C011164,CCc1nc(C)c(C(=O)O)o1,val,8,1,1,434614
pos,POS-C011170,CCc1nc(C)cn1S(=O)(=O)c1ccc(NC(C)=O)cc1,val,8,1,1,69210
pos,POS-C011176,CCc1nc(CC(=O)N2CCC(c3ccccn3)CC2)cs1,val,8,1,1,184072
pos,POS-C011182,CCc1nc(CNC(=O)NC2CCOC23CCCCC3)co1,val,8,1,1,464869
pos,POS-C011183,CCc1nc(CNC(=O)c2cc(F)cc(Br)c2C)co1,val,5,1,1,60019
pos,POS-C011191,CCc1nc(N2CC3CN(c4ncc(F)cn4)CC3C2)[nH]c(=O)c1F,val,8,1,1,133946
pos,POS-C011201,CCc1nc2c(=O)n(CC(=O)N3CCCCC3)nc(C)c2s1,val,13,1,2,106379
pos,POS-C011202,CCc1nc2c(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)nc(C)c2s1,val,5,1,1,290635
pos,POS-C011204,CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,val,8,1,1,386932
pos,POS-C011205,CCc1nc2c(NC(=O)CCc3ccc(OC)cc3)cccn2n1,val,8,1,1,218696
pos,POS-C011206,CCc1nc2c(NC(=O)NCCc3ccccc3)cccn2n1,val,8,1,1,176971
pos,POS-C011207,CCc1nc2c(NC(=O)NCc3ccc(F)cc3)cccn2n1,val,8,1,1,126754
pos,POS-C011233,CCc1nc2ccccc2c(C(=O)Nc2ccc(F)cc2)c1C,val,5,1,1,243413
pos,POS-C011236,CCc1nc2ccccc2n1CC(=O)O,val,8,1,1,13036
pos,POS-C011240,CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)NCc1cccs1,val,8,1,1,72305
pos,POS-C011241,CCc1nc2sc(C(c3ccc(F)c(F)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1,val,8,1,1,350687
pos,POS-C011260,CCc1ncnc(N(C)CC2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,val,8,1,1,479810
pos,POS-C011263,CCc1ncnc(N2CC(Cn3cc(Br)cn3)C2)c1F,val,8,1,1,42707
pos,POS-C011270,CCc1ncnc(N2CCC(CNc3ccccn3)C2)c1F,val,8,1,1,142001
pos,POS-C011275,CCc1ncnc(N2CCC(c3ccc4cccnc4n3)CC2)c1F,val,8,1,1,252004
pos,POS-C011278,CCc1ncnc(N2CCCC(COc3cc(C#N)ccn3)C2)c1F,val,8,1,1,530147
pos,POS-C011285,CCc1ncnc(N2CCN(C(CO)c3ccc(Cl)cc3)CC2)c1F,val,8,1,1,223309
pos,POS-C011294,CCc1ncnc(Nc2cc(OC)c(OC)c(OC)c2)c1F,val,16,1,2,98808
pos,POS-C011300,CCc1ncnc(OC2CCN(C(=O)c3cccnc3C)C2)c1F,val,5,1,1,174962
pos,POS-C011305,CCc1ncsc1C(=O)O,val,7,1,1,430243
pos,POS-C011312,CCc1nn(C)c2n[nH]c(NC(=O)C3CCc4cccc(O)c43)c12,val,5,1,1,177194
pos,POS-C011320,CCc1nn(C)cc1CNc1ccc(Cl)c(C(=O)O)c1,val,5,1,1,65257
pos,POS-C011322,CCc1nn(C)cc1NC(=O)Cn1c(-c2ccc(F)cc2)c(C)sc1=O,val,8,1,1,213287
pos,POS-C011325,CCc1nn(C)cc1NC(=O)NCC1(O)CCCCC1,val,8,1,1,79303
pos,POS-C011327,CCc1nn(C)cc1NC(=O)Nc1ccc2c(c1)OC(C)(C)O2,val,8,1,1,143621
pos,POS-C011340,CCc1nn2c(CNS(=O)(=O)c3ccc4c(c3)CCC4)c(-c3ccccc3)nc2s1,val,8,1,1,334499
pos,POS-C011341,CCc1nn2c(NCCOCCO)cc(C)nc2c1-c1ccccc1,val,6,1,1,265343
pos,POS-C011343,CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(F)cc1,val,5,1,1,383454
pos,POS-C011352,CCc1nnc(C2CCN(C(=O)c3ccc(Cl)s3)CC2)s1,val,5,1,1,65381
pos,POS-C011353,CCc1nnc(C2CCN(C(=O)c3ccccc3OC)CC2)s1,val,8,1,1,525499
pos,POS-C011356,CCc1nnc(C2CCN(c3ncnc4ccsc34)CC2)s1,val,6,1,1,458521
pos,POS-C011363,CCc1nnc(NC(=O)COc2ccc(C)cc2-n2nc3ccccc3n2)s1,val,8,1,1,247568
pos,POS-C011366,CCc1nnc(NC(=O)N(C)C(C)c2cccs2)s1,val,5,1,1,450504
pos,POS-C011375,CCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1N,val,13,1,1,24939
pos,POS-C011377,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C(C)N2CCc3ccccc32)o1,val,8,1,1,535769
pos,POS-C011378,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2=NN(c3cccc(C)c3)C(=O)CC2)o1,val,8,1,1,290779
pos,POS-C011380,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)C2COc3ccc(Cl)cc3C2)o1,val,5,1,1,530003
pos,POS-C011384,CCc1nnc([C@H]2C[C@@H](O)CN2C(=O)c2cc(F)cc(Br)c2)o1,val,5,1,1,89030
pos,POS-C011393,CCc1nnc2ccc(-c3noc(Cc4cccc(Cl)c4)n3)cn12,val,6,1,1,158966
pos,POS-C011403,CCc1noc(C(C)N2CCN(c3cccc4[nH]c(=O)[nH]c34)CC2)n1,val,8,1,1,189056
pos,POS-C011408,CCc1noc(CN(C)C(=O)c2nc(C)c(C)c(N3CC[C@@H](N(C)C)C3)n2)n1,val,8,1,1,272153
pos,POS-C011409,CCc1noc(COCC(=O)N2CCOC3(CCCCCC3)C2)n1,val,8,1,1,196568
pos,POS-C011429,CCc1occc1C(=O)N(C)CC1(O)CCOCC1,val,5,1,1,77586
pos,POS-C011453,CCn1c(=O)[nH]c2cc(C(=O)N3CCC(C(=O)Nc4ccc5c(c4)OCO5)CC3)ccc2c1=O,val,5,1,1,365815
pos,POS-C011457,CCn1c(=O)c(-c2ccc(-c3cncc(C)n3)cc2Cl)cc2cnc(NCCC3CCN(C)CC3)nc21,val,7,1,1,399179
pos,POS-C011465,CCn1c(=O)c(N2CCN(C(=O)COc3ccc(Cl)cc3C)CC2)nc2ccncc21,val,8,1,1,337140
pos,POS-C011466,CCn1c(=O)c(NCCNC(=O)C(C)C)nc2ccccc21,val,8,1,1,148944
pos,POS-C011485,CCn1c(C(=O)O)c[nH]c1=O,val,5,1,1,430786
pos,POS-C011486,CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,val,13,1,1,526784
pos,POS-C011496,CCn1c(C2CCN(C(=O)CCCc3ccccc3)C2)nc2cccnc21,val,8,1,1,545947
pos,POS-C011500,CCn1c(C2CCN(S(=O)(=O)c3cccc4nsnc34)C2)nc2cccnc21,val,6,1,1,212038
pos,POS-C011501,CCn1c(C2CCN(c3ncnc4ccsc34)CC2)n[nH]c1=O,val,6,1,1,101396
pos,POS-C011507,CCn1c(CCNC(=O)c2ccc3c(c2)OCO3)nc2cccnc21,val,8,1,1,529430
pos,POS-C011508,CCn1c(CCNC(=O)c2ccc3ccccc3n2)nc2cccnc21,val,8,1,1,280589
pos,POS-C011510,CCn1c(CN(C)C2CCCN(c3ccccc3)C2)nc2cc(C(=O)O)ccc21,val,8,1,1,357845
pos,POS-C011514,CCn1c(CNC(=O)C2CCC2)nc2c1CN(S(=O)(=O)c1ccc(Cl)cc1)CC2,val,8,1,1,294425
pos,POS-C011522,CCn1c(CSc2nccc(C)n2)nc2cc(NC(=O)COc3cccc(C)c3)ccc21,val,5,1,1,366602
pos,POS-C011524,CCn1c(Cc2ccccc2C)nnc1N1CCCC(C)(OC)C1,val,8,1,1,271409
pos,POS-C011529,CCn1c(NC(=O)C2Cc3ccccc3C2)nc2cccnc21,val,8,1,1,211337
pos,POS-C011545,CCn1c(SCC(=O)Nc2nccs2)nnc1-c1ccco1,val,8,1,1,40656
pos,POS-C011553,CCn1c(SCc2ccccc2C#N)nnc1-c1ccc(N)cc1,val,8,1,1,208108
pos,POS-C011571,CCn1c2ccccc2n2c(SCc3nc4ccccc4[nH]3)nnc12,val,8,1,1,205174
pos,POS-C011572,CCn1c2ccccc2n2cc(-c3ccc(Br)cc3)nc12,val,6,1,1,158422
pos,POS-C011581,CCn1cc(-c2ccc(OC)cc2)cc1C(=O)NC(C)c1cccnc1,val,8,1,1,487507
pos,POS-C011582,CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21,val,7,1,1,374299
pos,POS-C011587,CCn1cc(-c2nc(-c3ccncc3)no2)c(=O)c2ccccc21,val,8,1,1,200629
pos,POS-C011593,CCn1cc(/C=N/NC(=O)COc2cccc(C)c2C)c(C)n1,val,8,1,1,187950
pos,POS-C011595,CCn1cc(/C=N/NC(=O)c2ccc3c(c2)OCO3)c(C)n1,val,8,1,1,457578
pos,POS-C011601,CCn1cc(C#N)c(=O)c2cc(F)c(N3CCOCC3)cc21,val,11,1,1,126471
pos,POS-C011617,CCn1cc(C(=O)Nc2nnc(C)n2C2CC2)c(C(F)(F)F)n1,val,16,1,1,43250
pos,POS-C011619,CCn1cc(C(=O)Nc2sc(C)c(C)c2C(=O)OC)cn1,val,5,1,1,69233
pos,POS-C011627,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,val,6,1,1,37576
pos,POS-C011629,CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,val,18,1,1,24432
pos,POS-C011641,CCn1cc(C2CCN(C(=O)c3ccc4[nH]c(=O)n(C)c4c3)CC2)cn1,val,7,1,1,535198
pos,POS-C011645,CCn1cc(CC(=O)O)cn1,val,8,1,1,557773
pos,POS-C011666,CCn1cc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cn1,val,8,1,1,518797
pos,POS-C011669,CCn1cc(NC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21,val,5,1,1,533713
pos,POS-C011677,CCn1cc(S(=O)(=O)N2CC(Cn3cc(Br)cn3)C2)nc1C,val,5,1,1,48293
pos,POS-C011678,CCn1cc(S(=O)(=O)N2CC3CN(c4ccc(-c5ccccc5)nn4)CC3C2)nc1C,val,5,1,1,341394
pos,POS-C011683,CCn1cc(S(=O)(=O)N2CCCN(C(=O)C(C)C)CC2)nc1C,val,8,1,1,114896
pos,POS-C011690,CCn1cc2c(n1)C(O)CC1(CCNCC1)O2,val,5,1,1,32010
pos,POS-C011692,CCn1cc2c3c(cccc31)CN(C(=O)NCc1ccccc1)CC2,val,8,1,1,315565
pos,POS-C011694,CCn1ccc(C(=O)N(C)Cc2cccnc2Oc2ccccc2)n1,val,5,1,1,254035
pos,POS-C011699,CCn1ccc(C(=O)Nc2nc3c(C)cc(Cl)cc3s2)n1,val,5,1,1,59105
pos,POS-C011700,CCn1ccc(C(=O)O)n1,val,5,1,1,430448
pos,POS-C011714,CCn1cccc1-c1noc(CNC(=O)c2ccc(CN3CCCCC3)cc2)n1,val,8,1,1,342374
pos,POS-C011724,CCn1ccnc1CNc1ncc(-c2ccc(OC)cc2)n1C,val,8,1,1,184217
pos,POS-C011740,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc4c3CCCC4)CC2)c1,val,5,1,1,324358
pos,POS-C011758,CCn1cnc2c(Nc3ccc(S(C)(=O)=O)cc3)ncnc21,val,7,1,1,64530
pos,POS-C011761,CCn1cnc2c1CCN(C(C)C(=O)Nc1ccc(C(N)=O)cc1)C2,val,8,1,1,229286
pos,POS-C011762,CCn1cnc2c1CN(S(=O)(=O)c1ccc(C#N)cc1)CC2,val,8,1,1,94257
pos,POS-C011771,CCn1cnnc1C1CCCCN1C(=O)Cc1c[nH]c2ccccc12,val,5,1,1,262880
pos,POS-C011774,CCn1cnnc1C1CCCCN1S(=O)(=O)c1cccc(C#N)c1,val,8,1,1,140207
pos,POS-C011786,CCn1cnnc1NC(=O)c1ccc(C(C)(C)CC)cc1,val,7,1,1,148784
pos,POS-C011787,CCn1nc(C(=O)N2CCC(C)(c3ccc(Br)cc3)CC2)ccc1=O,val,5,1,1,257884
pos,POS-C011788,CCn1nc(C(=O)N2CCOc3ccccc3C2)c2c1[C@H](C)O[C@H](C)C2,val,8,1,1,484322
pos,POS-C011798,CCn1nc(C(C)C)cc1C(=O)N1CCOc2cc(O)ccc2C1,val,8,1,1,228205
pos,POS-C011802,CCn1nc(C)c(/C=N/NC(=O)c2cccc(OC)c2)c1C,val,8,1,1,519548
pos,POS-C011805,CCn1nc(C)c(C(=O)N2CCC3(CCCN3C)CC2)n1,val,8,1,1,515206
pos,POS-C011812,CCn1nc(C)c(CC(=O)O)c1C,val,8,1,1,442489
pos,POS-C011815,CCn1nc(C)c(CNC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)n1,val,8,1,1,153914
pos,POS-C011817,CCn1nc(C)c(NC(=O)N2CCCN(S(C)(=O)=O)CC2)c1C,val,8,1,1,511734
pos,POS-C011822,CCn1nc(C)c(S(=O)(=O)N(C)C2CN(c3ccc(-c4ccc(F)cc4)nn3)C2)c1C,val,8,1,1,319745
pos,POS-C011831,CCn1nc(C)cc1-c1nn2c(Cc3ccccc3C)nnc2s1,val,8,1,1,173495
pos,POS-C011833,CCn1nc(C)cc1C(=O)N1CCC2(CC1)CC2C(=O)O,val,5,1,1,108602
pos,POS-C011838,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,val,4,1,1,420642
pos,POS-C011854,CCn1nc2c(c1C(=O)NCc1nnc3ccc(C)cn13)C[C@H](C)O[C@@H]2C,val,8,1,1,266025
pos,POS-C011855,CCn1nc2c(cc1=O)CN(C(=O)NC(C)c1c(F)cncc1F)CC2,val,8,1,1,523893
pos,POS-C011860,CCn1ncc(/C=N/NC(=O)c2cccc(Br)c2)c1C,val,8,1,1,62732
pos,POS-C011862,CCn1ncc(Br)c1C(=O)NCc1ccccn1,val,8,1,1,24789
pos,POS-C011867,CCn1ncc(C(=O)O)c1C1CC1,val,8,1,1,441040
pos,POS-C011878,CCn1nccc1-c1cccc(-c2noc(-c3cnccn3)n2)c1,val,5,1,1,160330
pos,POS-C011879,CCn1nccc1-c1cccc(-c2noc(C3CCCCC3)n2)c1,val,8,1,1,259788
pos,POS-C011883,CCn1nccc1C(=O)N1CCN(c2nc3ccccc3s2)CC1,val,5,1,1,177689
pos,POS-C011888,CCn1nccc1C(=O)Nc1ccc(Br)c(C)c1,val,5,1,1,40899
pos,POS-C011894,CCn1nccc1CN1CCC(c2noc3cc(F)ccc23)CC1,val,8,1,1,530327
pos,POS-C011898,CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,val,5,1,1,509271
pos,POS-C011900,CCn1ncnc1CNc1ccc(Cl)cc1C(=O)N1CCCC1,val,8,1,1,141461
pos,POS-C011903,CCn1nnc(NC(=O)COc2cc(C)c(Cl)c(C)c2)n1,val,5,1,1,44929
pos,POS-C011905,CCn1nnc(NC(=O)COc2ccc(Cl)cc2Cl)n1,val,8,1,1,11178
pos,POS-C011913,CCn1nnc2c(N3CCN(C(=O)COc4ccc5ccccc5c4)CC3)ncnc21,val,8,1,1,336792
pos,POS-C011917,CCn1nnc2c(N3CCN(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)ncnc21,val,8,1,1,216027
pos,POS-C011922,CCn1nnc2c(SCC(=O)NCCc3ccccc3)ncnc21,val,5,1,1,518483
pos,POS-C011923,CCn1nnc2c(SCC(=O)c3ccc(OC)cc3)ncnc21,val,5,1,1,91315
pos,POS-C011925,CCn1nnc2ccc(-c3noc(Cc4ccccc4C)n3)cc21,val,5,1,1,528866
pos,POS-C011941,CN(C(=O)C1C2C3C=CC(C4C(=O)N(Cc5ccccc5)C(=O)C34)C12)C1CC(c2ccccc2)C1,val,8,1,1,498042
pos,POS-C011949,CN(C(=O)C1COc2ccccc2O1)C1CN(c2ccccn2)C1,val,8,1,1,213744
pos,POS-C011952,CN(C(=O)CC1CC1)c1ccc(N2CCOCC2)nc1,val,8,1,1,108230
pos,POS-C011953,CN(C(=O)CC1Sc2ccccc2NC1=O)c1ccc(Cl)cc1,val,5,1,1,161169
pos,POS-C011960,CN(C(=O)CN1CCCC1=O)C1CCOc2ccc(Br)cc21,val,5,1,1,518563
pos,POS-C011966,CN(C(=O)CSC1CCCC1)C1CN(c2ccccn2)C1,val,16,1,1,151177
pos,POS-C011970,CN(C(=O)Cc1ccc(F)cc1F)C1CN(c2nccnc2C#N)C1,val,5,1,1,161664
pos,POS-C011971,CN(C(=O)Cc1ccc([N+](=O)[O-])cc1)C1CN2CCC1CC2,val,8,1,1,145426
pos,POS-C011974,CN(C(=O)Cc1coc2ccc3ccccc3c12)c1ccccc1,val,8,1,1,304498
pos,POS-C011978,CN(C(=O)N1CCC(Cc2cccnc2)CC1)C1CCCC1,val,8,1,1,531935
pos,POS-C011986,CN(C(=O)NCc1cc(Cl)c2c(c1)OCCO2)C1CCCC1,val,5,1,1,144786
pos,POS-C011993,CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](Cc1ccccc1)C(=O)O,val,5,1,1,494848
pos,POS-C011996,CN(C(=O)Oc1ccnc2cc(Cl)ccc12)c1ccccc1,val,13,1,2,157297
pos,POS-C012001,CN(C(=O)c1c(F)cccc1F)C1CN(c2ccccn2)C1,val,8,1,1,122898
pos,POS-C012004,CN(C(=O)c1cc(-c2ccccc2)nn1C)C1CN(c2ccccn2)C1,val,8,1,1,285302
pos,POS-C012005,CN(C(=O)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1)C1CCS(=O)(=O)C1,val,5,1,1,184036
pos,POS-C012012,CN(C(=O)c1ccc(-c2nn[nH]n2)cn1)C1CCC1,val,5,1,1,27143
pos,POS-C012022,CN(C(=O)c1ccc(OCC2CCOCC2)nc1)c1ccccc1,val,7,1,1,259151
pos,POS-C012029,CN(C(=O)c1ccccc1-c1ccccc1C(=O)O)c1ccccc1,val,5,1,1,304633
pos,POS-C012031,CN(C(=O)c1ccccn1)C1CN(c2ccc3nncn3n2)C1,val,8,1,1,91378
pos,POS-C012034,CN(C(=O)c1ccn(C)n1)C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C1,val,5,1,1,482080
pos,POS-C012039,CN(C(=O)c1cncc(Br)c1)C1CN(c2cc3c(nn2)CCC3)C1,val,5,1,1,169881
pos,POS-C012044,CN(C(=O)c1sc2ccccc2c1Cl)C1CCCCC1,val,5,1,1,133683
pos,POS-C012046,CN(C(=S)NC(=O)c1ccc(Br)o1)c1ccccc1,val,5,1,1,36348
pos,POS-C012048,CN(C(=S)NC(=O)c1ccc(Cl)cc1Cl)C1CCCCC1,val,5,1,1,98152
pos,POS-C012055,CN(C)C(=O)/C(C#N)=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1,val,5,1,1,493737
pos,POS-C012070,CN(C)C(=O)CCNC(=O)N1CCCC1c1cccc(F)c1,val,8,1,1,147984
pos,POS-C012082,CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1,val,7,1,1,331830
pos,POS-C012085,CN(C)C(=O)Cn1ccc(NC(=O)N2CCC3(CCOCC3)CC2)n1,val,8,1,1,196695
pos,POS-C012097,CN(C)C(=O)N1CCC(CNC(=O)c2cc3ccccc3[nH]2)CC1,val,5,1,1,476554
pos,POS-C012101,CN(C)C(=O)N1CCN(C(=O)Cc2[nH]nc3ccccc23)C(C)(C)C1,val,8,1,1,233801
pos,POS-C012103,CN(C)C(=O)N1CCN(S(=O)(=O)c2ccc3oc4ccccc4c3c2)CC1,val,5,1,1,256524
pos,POS-C012128,CN(C)C(=O)c1ccc(C(=O)N2CCC(c3nc(N)n(C)n3)CC2)cc1,val,8,1,1,232443
pos,POS-C012158,CN(C)C(C(=O)O)c1cscn1,val,8,1,1,501078
pos,POS-C012163,CN(C)C(CNC(=O)Cc1ccc(Cl)cc1)c1ccc(F)cc1,val,8,1,1,474166
pos,POS-C012181,CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1,val,5,1,1,244605
pos,POS-C012196,CN(C)C1CN(C(=O)Nc2cccc(N3CCOCC3)c2)C1,val,5,1,1,152781
pos,POS-C012200,CN(C)CC(=O)N1CCN(C(=O)c2csc(C(F)(F)F)n2)CC1,val,6,1,1,452072
pos,POS-C012205,CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1,val,16,1,1,153932
pos,POS-C012219,CN(C)CCC(=O)c1ccc(Cl)c(Cl)c1,val,7,1,1,14003
pos,POS-C012220,CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,val,13,1,1,136460
pos,POS-C012242,CN(C)CCCN1c2ccccc2Sc2ccccc21,val,8,1,1,180653
pos,POS-C012258,CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,val,16,1,1,284379
pos,POS-C012267,CN(C)CCN(C(=O)CCc1ccccc1)c1nc2c(Cl)cccc2s1,val,8,1,1,483031
pos,POS-C012304,CN(C)CCOc1cccc2c1Sc1ccccc1CC2O,val,8,1,1,222674
pos,POS-C012314,CN(C)CCn1c2c(c(SCC(=O)NCc3ccccc3)nc1=O)CCC2,val,8,1,1,296868
pos,POS-C012316,CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21,val,8,1,1,550495
pos,POS-C012323,CN(C)Cc1c[nH]c2cc(C(=O)O)ccc12,val,5,1,1,449837
pos,POS-C012327,CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1,val,5,1,1,253605
pos,POS-C012330,CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(N)=O)ccc23)c1,val,8,1,1,375916
pos,POS-C012335,CN(C)Cc1sc2c(c1NC(=O)c1ccccc1)CCCC2,val,8,1,1,224964
pos,POS-C012342,CN(C)S(=O)(=O)N(C)C1CN(c2ccc(-c3ccccc3)nn2)C1,val,8,1,1,520256
pos,POS-C012351,CN(C)S(=O)(=O)c1c[nH]c(C(=O)N2CCNC(=O)C2c2ccc(C(F)(F)F)cc2)c1,val,5,1,1,213008
pos,POS-C012366,CN(C)S(=O)(=O)c1ccc(NC(=O)c2ccc(OCCc3ccccc3)cc2)cc1,val,8,1,1,353590
pos,POS-C012379,CN(C)[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,val,8,1,1,182598
pos,POS-C012387,CN(C)c1cc(-c2nc(-c3cnc4cnccn34)no2)ccn1,val,5,1,1,86345
pos,POS-C012389,CN(C)c1cc(C(=O)O)nnc1C1CC1,val,8,1,1,3226
pos,POS-C012392,CN(C)c1cc(N(C2CC2)C2CCN(C(=O)C(C)(C)C)CC2)ncn1,val,8,1,1,272711
pos,POS-C012395,CN(C)c1cc(N2CCN(c3ncnc4c3cnn4C)CC2)ncn1,val,8,1,1,147061
pos,POS-C012398,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,val,10,1,1,553558
pos,POS-C012399,CN(C)c1cc(NC2CCN(c3cc(C#N)ccn3)CC2)ncn1,val,16,1,2,185011
pos,POS-C012405,CN(C)c1ccc(/C=C2/C(=O)Nc3ccccc32)c2ccccc12,val,5,1,1,305321
pos,POS-C012406,CN(C)c1ccc(/C=N/N2C(=O)C3C4C=CC(CC4)C3C2=O)cc1,val,8,1,1,255847
pos,POS-C012425,CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,val,5,1,1,495299
pos,POS-C012437,CN(C)c1ccc(CNC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)cn1,val,8,1,1,231937
pos,POS-C012449,CN(C)c1ccc(NC(=O)CSc2nc(C(C)(C)C)cs2)cc1,val,8,1,1,190817
pos,POS-C012456,CN(C)c1ccc(S(=O)(=O)N2CCCC2C2CCC2)cn1,val,8,1,1,514984
pos,POS-C012465,CN(C)c1cccc(C(=O)N2CC(N3CCNC(=O)C3)C2)c1,val,8,1,1,149102
pos,POS-C012476,CN(C)c1cccc(C(=O)NCC2CCN(c3ccccn3)CC2)c1,val,8,1,1,540217
pos,POS-C012480,CN(C)c1cccc(C(=O)NCc2cn(-c3ccsc3)nn2)c1,val,5,1,1,132222
pos,POS-C012481,CN(C)c1cccc(C(=O)NCc2cncc(-c3cccs3)c2)c1,val,8,1,1,249934
pos,POS-C012485,CN(C)c1cccc(CCc2nc(C3CC(=O)N(c4ccccc4)C3)no2)c1,val,8,1,1,338019
pos,POS-C012486,CN(C)c1cccc(CNC(=O)C2CCCN(C(=O)C(C)(C)C)C2)n1,val,8,1,1,481117
pos,POS-C012497,CN(C)c1ccnc(CNC(=O)CNC(=O)c2ccccc2)n1,val,8,1,1,140117
pos,POS-C012498,CN(C)c1ccnc(CNC(=O)c2c(F)cccc2Cl)n1,val,8,1,1,60400
pos,POS-C012507,CN(C)c1cnc(C(=O)O)cn1,val,8,1,1,434312
pos,POS-C012513,CN(C)c1n[nH]c(NC(=O)c2ccc(Cl)c(N3CCNC3=O)c2)n1,val,5,1,1,65489
pos,POS-C012514,CN(C)c1nc(-c2ccccc2)c(C(=O)N2CCCC2)s1,val,8,1,1,139681
pos,POS-C012523,CN(C)c1nc(N)nc(COc2ccc3oc4ccccc4c3c2)n1,val,5,1,1,207913
pos,POS-C012524,CN(C)c1nc(N)nc(CSc2nnc(CCc3ccccc3O)n2-c2ccccc2)n1,val,5,1,1,338641
pos,POS-C012527,CN(C)c1nc(N2CCOCC2)ncc1NC(=O)Nc1ccccc1,val,8,1,1,189138
pos,POS-C012529,CN(C)c1nc(OCCNC(=O)COc2ccccc2Cl)nc(N(C)C)n1,val,8,1,1,189497
pos,POS-C012543,CN(C)c1ncc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)cn1,val,8,1,1,40016
pos,POS-C012547,CN(C)c1nccc2c1CN(C(=O)[C@]13CCC[C@H]1NCC3)CC2,val,8,1,1,531656
pos,POS-C012550,CN(C)c1ncccc1CNC(=O)c1ncnc2c1CCCC2,val,16,1,2,184333
pos,POS-C012555,CN(C)c1ncn(-c2cccc(NC(=O)N3CCC(C4CCOCC4)C3)c2)n1,val,8,1,1,299598
pos,POS-C012559,CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](N)[C@H]1O,val,5,1,1,31860
pos,POS-C012565,CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12,val,32,1,1,319753
pos,POS-C012569,CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1C(=O)O,val,8,1,1,84158
pos,POS-C012571,CN(C1CCCCC1)S(=O)(=O)Nc1cccc(CCC(=O)O)c1,val,5,1,1,464524
pos,POS-C012576,CN(C1CCCN(c2ncnc3cnccc23)C1)S(C)(=O)=O,val,8,1,1,74080
pos,POS-C012598,CN(C1CCN(c2ncnc3ncccc23)C1)S(C)(=O)=O,val,8,1,1,47512
pos,POS-C012600,CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1,val,5,1,1,486729
pos,POS-C012614,CN(CC(=O)N1CCCC(C(=O)O)C1)C(=O)C1CC1c1cnn(C)c1,val,5,1,1,193391
pos,POS-C012632,CN(CC(=O)O)C(N)=NP(=O)(O)O,val,5,1,1,424562
pos,POS-C012639,CN(CC(=O)O)c1nc2ccccc2s1,val,8,1,1,499
pos,POS-C012662,CN(CC1CCCCC1)C(=O)Cn1cc(C2CCC2)cn1,val,8,1,1,196352
pos,POS-C012664,CN(CC1CCCCC1O)c1ccc2nnc(-c3ccccc3)n2n1,val,5,1,1,262780
pos,POS-C012665,CN(CC1CCCO1)C(=O)C1CCN(C(=O)c2ccoc2)CC1,val,8,1,1,192896
pos,POS-C012670,CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)ccn1,val,5,1,1,531633
pos,POS-C012679,CN(CC1CN(c2ccc3nccn3n2)C1)S(=O)(=O)C1CC1,val,8,1,1,74152
pos,POS-C012681,CN(CC1CN(c2cnc3ccccc3n2)C1)S(=O)(=O)C1CC1,val,8,1,1,143432
pos,POS-C012703,CN(CC1Cc2ccccc2CO1)C(=O)c1ccc2c(c1)OCO2,val,8,1,1,250929
pos,POS-C012715,CN(CCCNC(=O)c1ccc2c(c1)NC(=O)C1CCCCN21)C1CCCCC1,val,7,1,1,360799
pos,POS-C012724,CN(CCN1CCCC1=O)C(=O)CC1CC(=O)Nc2ccccc21,val,8,1,1,228173
pos,POS-C012731,CN(CCNc1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1)C(=O)OC(C)(C)C,val,8,1,1,322341
pos,POS-C012734,CN(CCO)CCSSCCN(C)CCO,val,5,1,1,6164
pos,POS-C012751,CN(CCn1cccn1)C(=O)c1cccc2[nH]c(C(F)F)nc12,val,8,1,1,89706
pos,POS-C012755,CN(Cc1c2c(nn1C)CCCC2)C1CN(c2ccc(-c3ccc(F)cc3)nn2)C1,val,5,1,1,492785
pos,POS-C012768,CN(Cc1ccc(O)cc1)C(=O)CC(NC(=O)c1ccccc1)c1ccccc1,val,8,1,1,365313
pos,POS-C012774,CN(Cc1cccc(C#N)c1)C(=O)c1cc(C(C)(C)C)n2ncnc2n1,val,8,1,1,254389
pos,POS-C012779,CN(Cc1cccc2ccccc12)C(=O)c1ncn(-c2ccc(OC(F)F)cc2)n1,val,8,1,1,544475
pos,POS-C012780,CN(Cc1ccccc1)C(=O)C1CCN(S(C)(=O)=O)CC1,val,8,1,1,110437
pos,POS-C012810,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,val,29,1,1,288254
pos,POS-C012829,CN(c1cc(-c2nc(C3(N)CCC3)no2)ccn1)C1CCCC1,val,8,1,1,190897
pos,POS-C012834,CN(c1ccc(C(=O)NC2CCCCCC2)cc1)S(C)(=O)=O,val,8,1,1,464463
pos,POS-C012836,CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1,val,8,1,1,347839
pos,POS-C012837,CN(c1ccc(C(F)(F)F)cn1)C1CN(c2ccccn2)C1,val,8,1,1,89809
pos,POS-C012844,CN(c1ccccc1)C1CCN(C(=O)c2ccnn2-c2ccccc2)CC1,val,16,1,1,490395
pos,POS-C012857,CN(c1ccncn1)C1CCN(CCc2ccc3c(c2)CCO3)CC1,val,8,1,1,540296
pos,POS-C012859,CN(c1cnccn1)S(=O)(=O)c1cnn(C2CCC2)c1,val,8,1,1,450186
pos,POS-C012870,CN(c1ncc(Cl)cn1)C1CCN(C(=O)COc2cccc3c2OC(C)(C)C3)CC1,val,8,1,1,341823
pos,POS-C012871,CN(c1ncc(Cl)cn1)C1CCN(C(=O)Cc2cccnc2)CC1,val,5,1,1,178731
pos,POS-C012880,CN(c1ncc(Cl)cn1)C1CCN(Cc2nnc3n2CCC3)CC1,val,8,1,1,147835
pos,POS-C012882,CN(c1ncc(Cl)cn1)C1CCN(c2ccc3nncn3n2)CC1,val,5,1,1,95434
pos,POS-C012885,CN(c1ncc(Cl)cn1)C1CCN(c2nccn(C)c2=O)CC1,val,5,1,1,514142
pos,POS-C012893,CN(c1ncccc1C(F)(F)F)C1CCCN(CCn2cccn2)C1,val,8,1,1,186150
pos,POS-C012895,CN(c1ncccc1CNc1nc(Nc2ccc3c(c2)CC(=O)N3)ncc1C(F)(F)F)S(C)(=O)=O,val,16,1,1,308072
pos,POS-C012897,CN(c1ncnc2ccc(F)cc12)C1CN(c2cnccn2)C1,val,8,1,1,123758
pos,POS-C012898,CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1,val,16,1,2,512559
pos,POS-C012900,CN(c1nnnn1Cc1ccc(CN2CCCC2=O)cc1)C1CC1,val,8,1,1,188926
pos,POS-C012907,CN1C(=O)C(CC(=O)c2ccc(Br)cc2)c2ccccc21,val,5,1,1,158507
pos,POS-C012915,CN1C(=O)C2CCCN2C(=O)/C1=C/c1ccc(O)cc1,val,5,1,1,513402
pos,POS-C012921,CN1C(=O)CC(C(=O)O)C1c1ccc(F)cc1,val,8,1,1,23924
pos,POS-C012926,CN1C(=O)CC(C(=O)O)c2ccccc21,val,8,1,1,12194
pos,POS-C012939,CN1C(=O)CCc2cc(C(=O)O)ccc21,val,5,1,1,12103
pos,POS-C012942,CN1C(=O)CCc2cc(NC(=O)NCC(O)c3ccccc3)ccc21,val,5,1,1,256366
pos,POS-C012948,CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21,val,5,1,1,460756
pos,POS-C012949,CN1C(=O)COC(C(=O)N2Cc3ccccc3C2)C1c1ccccc1,val,8,1,1,538445
pos,POS-C012958,CN1C(=O)Cc2cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccn4)CC3)ccc21,val,8,1,1,318698
pos,POS-C012967,CN1C(=O)NC2(CCN(C(=O)c3cc(C#N)cc(N(C)C)c3)CC2)C1=O,val,8,1,1,222321
pos,POS-C012969,CN1C(=O)NC2(CCN(C(=O)c3ccc4ncsc4c3)CC2)C1=O,val,5,1,1,128432
pos,POS-C012974,CN1C(=O)N[C@@H]2CN(CCc3ccc(F)c(F)c3)CC[C@@H]21,val,8,1,1,102158
pos,POS-C012977,CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,val,5,1,1,550107
pos,POS-C012980,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,val,8,1,1,405547
pos,POS-C012983,CN1C(=O)[C@]23CC4C(C)(C)[C@@]5(C[C@@]41CN2CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2,val,5,1,1,400108
pos,POS-C012990,CN1C(=O)c2cccc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(F)cc3)c2C1=O,val,5,1,1,277618
pos,POS-C013006,CN1C(=O)c2cccnc2Sc2cc(NC(=O)c3c(F)cccc3Cl)ccc21,val,8,1,1,273684
pos,POS-C013010,CN1C(C(=O)Nc2ccccn2)=C(O)c2sc(Cl)cc2S1(=O)=O,val,13,1,1,35864
pos,POS-C013011,CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,val,5,1,1,506775
pos,POS-C013017,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2,val,16,1,1,191927
pos,POS-C013029,CN1CC(C(=O)N2CCC(Oc3ccccn3)CC2)CC1=O,val,8,1,1,145583
pos,POS-C013030,CN1CC(C(=O)N2CCCN(c3ccc(F)c(F)c3)CC2)c2ccccc2C1=O,val,4,1,1,335542
pos,POS-C013053,CN1CC2(CC3CCC(C2)N3Cc2ccn(C)c(=O)c2)OCC1=O,val,5,1,1,233291
pos,POS-C013061,CN1CC2CN(S(=O)(=O)C3CC3)CCN2C1=O,val,8,1,1,5554
pos,POS-C013067,CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1,val,16,1,1,255546
pos,POS-C013068,CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1,val,16,1,1,251162
pos,POS-C013090,CN1CCC(N(C)Cc2csc(Nc3ccccc3)n2)C1=O,val,8,1,1,519704
pos,POS-C013092,CN1CCC(N2CC(n3c(C4CC4)nc4ccccc43)C2)CC1,val,8,1,1,268655
pos,POS-C013097,CN1CCC(N2CCC(NC(=O)c3cn(C)cn3)CC2)C1=O,val,8,1,1,112913
pos,POS-C013100,CN1CCC(N2CCC(c3c[nH]c4ncccc34)CC2)C1=O,val,8,1,1,187464
pos,POS-C013102,CN1CCC(N2CCN(C(=O)c3ccnc(N4CCNC(c5ccccc5)C4)c3)CC2)CC1,val,5,1,1,389314
pos,POS-C013108,CN1CCC(NS(=O)(=O)c2cccnc2C(F)(F)F)CC1,val,8,1,1,29067
pos,POS-C013111,CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,val,5,1,1,473448
pos,POS-C013116,CN1CCC(OC(=O)c2ccccc2I)CC1,val,8,1,1,45345
pos,POS-C013120,CN1CCC(c2c[nH]c3ccc(O)cc23)CC1,val,5,1,1,71461
pos,POS-C013129,CN1CCC2(CC1)C1C(=O)NC(=O)C2C(=O)NC1=O,val,5,1,1,27866
pos,POS-C013134,CN1CCC=C(C(=O)O)C1,val,4,1,1,431413
pos,POS-C013137,CN1CCCC(C(=O)N2CCN(c3nc(-c4ccccc4)c(F)c(=O)[nH]3)CC2)C1,val,5,1,1,321491
pos,POS-C013140,CN1CCCC(N2CCNCC2=O)C1,val,8,1,1,5972
pos,POS-C013174,CN1CCC[C@H]1c1nc(-c2ccnc(-n3ccnc3)c2)no1,val,5,1,1,94448
pos,POS-C013176,CN1CCCc2cc(CCNC(=O)c3cccs3)ccc21,val,8,1,1,469160
pos,POS-C013177,CN1CCCc2ccc(S(=O)(=O)NC(=O)C3(C)COC3)cc21,val,5,1,1,106031
pos,POS-C013179,CN1CCCn2cc(S(=O)(=O)NCCc3ccc(Cl)cc3)cc2C1=O,val,5,1,1,469012
pos,POS-C013185,CN1CCN(C(=O)C2CCN(C(=O)c3cc4occc4[nH]3)CC2)CC1,val,5,1,1,231692
pos,POS-C013193,CN1CCN(C(=O)CCN2CCCS2(=O)=O)C(C)(C)C1,val,8,1,1,53791
pos,POS-C013202,CN1CCN(C(=O)NC2CCC(O)CC2)Cc2ccccc21,val,5,1,1,194213
pos,POS-C013209,CN1CCN(C(=O)c2cc(-c3cccs3)n(CC(=O)NCCC3=CCCCC3)n2)CC1,val,5,1,1,493308
pos,POS-C013218,CN1CCN(C(=O)c2ccccc2-c2ccccc2C(=O)O)CC1,val,5,1,1,252824
pos,POS-C013221,CN1CCN(C(=O)c2ccccc2NC(=O)c2ccc(-c3ccccc3)cc2)CC1,val,5,1,1,376640
pos,POS-C013228,CN1CCN(C(=S)NC(=O)c2nn(C)cc2Cl)CC1,val,13,1,1,17107
pos,POS-C013230,CN1CCN(C(=S)Nc2ccc(Cl)c(Cl)c2)CC1,val,5,1,1,27334
pos,POS-C013236,CN1CCN(C(CNC(=O)c2ccco2)c2ccsc2)CC1,val,8,1,1,520188
pos,POS-C013237,CN1CCN(C(CNS(=O)(=O)c2ccc(Cl)cc2)c2ccc(F)cc2)CC1,val,8,1,1,261195
pos,POS-C013242,CN1CCN(C2=C(c3ccccc3)CCOc3cc(Cl)ccc32)CC1,val,5,1,1,542371
pos,POS-C013251,CN1CCN(C=Nc2nc3c(c(-c4ccccc4)c2C#N)CCCC3)CC1,val,5,1,1,339885
pos,POS-C013255,CN1CCN(CC#CCOC2CCN(C(=O)c3cccc4ccccc34)CC2)CC1,val,8,1,1,380593
pos,POS-C013276,CN1CCN(CCNC(=O)c2cc(-c3ccccc3)cn2C)CC1,val,8,1,1,268866
pos,POS-C013283,CN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1,val,8,1,1,402672
pos,POS-C013286,CN1CCN(Cc2ccc(NC(=O)c3[nH]ncc3Nc3ncnc4[nH]ccc34)cc2)CC1,val,5,1,1,340263
pos,POS-C013291,CN1CCN(NS(=O)(=O)c2ccc(Br)s2)CC1,val,10,1,1,442315
pos,POS-C013296,CN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1,val,5,1,1,441557
pos,POS-C013303,CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,val,13,1,1,171110
pos,POS-C013305,CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1,val,8,1,1,493591
pos,POS-C013309,CN1CCN(c2cc(N3CCOC4(CCCOC4)C3)ncn2)CC1=O,val,8,1,1,195025
pos,POS-C013311,CN1CCN(c2cc(NC(=O)Cn3ccc4ccccc43)ncn2)CC1,val,8,1,1,260689
pos,POS-C013318,CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1,val,5,1,1,402788
pos,POS-C013319,CN1CCN(c2ccc(-c3cccc(NC(=O)COc4ccc(F)cc4F)c3)nn2)CC1,val,5,1,1,351994
pos,POS-C013332,CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1,val,5,1,1,342339
pos,POS-C013336,CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1,val,5,1,1,367912
pos,POS-C013339,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)[nH]c5c4)[nH]c3c2)CC1,val,4,1,1,412822
pos,POS-C013349,CN1CCN(c2cccc(C(=O)NCC3(C)CCCCO3)n2)CC1,val,8,1,1,532076
pos,POS-C013360,CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1,val,5,1,1,374632
pos,POS-C013362,CN1CCN(c2nc(N)c(C#N)c(-c3ccc(F)cc3)n2)CC1,val,16,1,2,130660
pos,POS-C013368,CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1,val,5,1,1,513282
pos,POS-C013380,CN1CCN2c3c(cccc31)[C@@H]1CN(CCCC(=O)c3ccc(F)cc3)CC[C@@H]12,val,16,1,1,368562
pos,POS-C013385,CN1CCOC(CNC(=O)NC2CC2c2cccc(F)c2)C1,val,8,1,1,147992
pos,POS-C013391,CN1CCOC2CN(C(=O)c3ccc4cc[nH]c4n3)CC21,val,8,1,1,100119
pos,POS-C013406,CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)[C@H]1CO,val,4,1,1,329888
pos,POS-C013410,CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1,val,21,1,1,252115
pos,POS-C013412,CN1CCc2c(sc3c2C(=O)NC(c2cc4c(cc2Cl)OCO4)N3)C1,val,5,1,1,163443
pos,POS-C013414,CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1,val,8,1,1,169894
pos,POS-C013415,CN1CCc2cc(C(=O)O)ccc21,val,8,1,1,1702
pos,POS-C013419,CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3,val,8,1,1,538177
pos,POS-C013421,CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,val,8,1,1,277019
pos,POS-C013424,CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1,val,8,1,1,528923
pos,POS-C013434,CN1COCN(Cc2cnc(Cl)s2)/C1=N/[N+](=O)[O-],val,5,1,1,434786
pos,POS-C013447,CN1C[C@@H]2c3ccccc3Oc3ccc(Cl)cc3[C@H]2C1,val,29,1,2,163602
pos,POS-C013451,CN1C[C@H](F)C[C@H]1C(=O)O,val,8,1,1,500760
pos,POS-C013453,CN1C[C@H]2CN(C(=O)Cc3cncc(O)c3)C[C@@]2(C)C1,val,5,1,1,108272
pos,POS-C013454,CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1,val,16,1,1,163615
pos,POS-C013469,CN1[C@@H]2CC(O)C[C@H]1[C@@H]1O[C@@H]12,val,13,1,1,435988
pos,POS-C013475,CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,val,13,1,1,179696
pos,POS-C013481,CN1c2ccc(F)cc2N(CCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)S1(=O)=O,val,5,1,1,534300
pos,POS-C013483,CN1c2ccc(F)cc2N(CCNC(=O)N(c2ccccc2)c2ccccc2)S1(=O)=O,val,8,1,1,332685
pos,POS-C013484,CN1c2ccc(F)cc2N(CCNC(=O)Nc2ccccc2C(F)(F)F)S1(=O)=O,val,8,1,1,164047
pos,POS-C013490,CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21,val,8,1,1,243620
pos,POS-C013497,CN1c2ccccc2N(CCNC(=O)C2CCCN2C(=O)OC(C)(C)C)S1(=O)=O,val,5,1,1,271477
pos,POS-C013503,CN=C(NC)NCCC[C@H](N)C(=O)O,val,8,1,1,436593
pos,POS-C013507,CN=C(SCC(=O)c1ccccc1)c1c(C)n(C)c2ccccc12,val,5,1,1,282774
pos,POS-C013519,CNC(=O)C1(NC(=O)C2Cc3ccccc3S2(=O)=O)CCCC1,val,5,1,1,142929
pos,POS-C013523,CNC(=O)C1(NC(=O)c2cccc(-n3nccc3C(F)(F)F)c2)CCCC1,val,8,1,1,212959
pos,POS-C013525,CNC(=O)C1(c2nc(-c3ccc(N4CCCC4=O)cc3)no2)CCC1,val,8,1,1,219004
pos,POS-C013526,CNC(=O)C1(c2nc(-c3ccc(NC(C)(C)C)cn3)no2)CCC1,val,8,1,1,191190
pos,POS-C013528,CNC(=O)C1CCC(NC(=O)NC2CCCCC2CO)CC1,val,8,1,1,465376
pos,POS-C013529,CNC(=O)C1CCCC1NC(=O)c1ccc2[nH]ccc2n1,val,8,1,1,100046
pos,POS-C013531,CNC(=O)C1CCCCN1C(=O)CCc1nc2ccccc2o1,val,8,1,1,183280
pos,POS-C013544,CNC(=O)C1CCCN(C(=O)c2cncnc2-c2ccccc2)C1,val,8,1,1,218493
pos,POS-C013546,CNC(=O)C1CCCN1C(=O)CNC(=O)c1ccsc1C(F)F,val,5,1,1,68151
pos,POS-C013554,CNC(=O)C1CCN(C(=O)c2cc(C)nc(-c3ccc(Cl)cc3)n2)CC1,val,5,1,1,254976
pos,POS-C013560,CNC(=O)C1CN(C(=O)c2c(Cl)cccc2OCC2CC2)C1,val,5,1,1,518612
pos,POS-C013562,CNC(=O)C1CN(S(=O)(=O)CC(C(C)C)C(C)C)CCO1,val,8,1,1,511905
pos,POS-C013569,CNC(=O)CC1CCN(C(=O)Cc2ccoc2)CC1,val,8,1,1,511104
pos,POS-C013575,CNC(=O)CN1CCC(NC(=O)N2CCC(c3ccccc3)CC2)CC1,val,5,1,1,301073
pos,POS-C013579,CNC(=O)CN1CCC(NC(=O)c2cnn3cccnc23)CC1,val,8,1,1,107277
pos,POS-C013586,CNC(=O)CN1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1,val,8,1,1,178676
pos,POS-C013594,CNC(=O)COc1cc2cc(Nc3nc(N4C[C@H](C)C[C@H](C)C4)ncc3Cl)ccc2n(C)c1=O,val,5,1,1,369276
pos,POS-C013599,CNC(=O)CSc1nc2sc3c(c2c(=O)[nH]1)CCCC3,val,5,1,1,451671
pos,POS-C013619,CNC(=O)N1N=C(c2ccc(Br)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C,val,5,1,1,285983
pos,POS-C013620,CNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3,val,8,1,1,254165
pos,POS-C013621,CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2CC1C,val,8,1,1,381525
pos,POS-C013629,CNC(=O)NC(=O)CSc1nnc(CN2CCC(C)CC2)o1,val,8,1,1,52368
pos,POS-C013633,CNC(=O)NC(=O)CSc1nnc(Cc2ccccc2)o1,val,5,1,1,451548
pos,POS-C013637,CNC(=O)NC1(C(=O)O)CCCC1,val,5,1,1,436091
pos,POS-C013646,CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1,val,8,1,1,395158
pos,POS-C013652,CNC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)[C@H](C)N(O)C=O)C(C)(C)C,val,5,1,1,488891
pos,POS-C013656,CNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O,val,8,1,1,374804
pos,POS-C013677,CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2C[C@@H]2CCCN(C(=O)OC)C2)c(F)c1,val,4,1,1,366986
pos,POS-C013685,CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,val,26,1,1,303177
pos,POS-C013691,CNC(=O)c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2cc1OC,val,5,1,1,390969
pos,POS-C013694,CNC(=O)c1cc2ccccc2[nH]1,val,5,1,1,502704
pos,POS-C013699,CNC(=O)c1ccc(-n2cnc3ccccc3c2=O)cc1,val,5,1,1,119305
pos,POS-C013705,CNC(=O)c1ccc(C)c(NC(=O)c2ccnn2C)c1,val,5,1,1,510101
pos,POS-C013717,CNC(=O)c1ccc(NCc2nc(C)c(C)s2)cc1,val,5,1,1,69561
pos,POS-C013721,CNC(=O)c1ccc(S(=O)(=O)N(C)c2cccc3cccnc23)cc1,val,8,1,1,207539
pos,POS-C013724,CNC(=O)c1ccc2cc([C@@]3(O)CCn4cncc43)ccc2c1,val,5,1,1,206818
pos,POS-C013727,CNC(=O)c1cccc(C(=O)N2CCCCC2c2ccn[nH]2)c1,val,8,1,1,180876
pos,POS-C013728,CNC(=O)c1cccc(C(=O)O)c1,val,8,1,1,446592
pos,POS-C013732,CNC(=O)c1cccc(NC(=O)C2(N3CCOCC3)CCC2)c1,val,6,1,1,190112
pos,POS-C013745,CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,val,10,1,1,490344
pos,POS-C013747,CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2OC)CCC[C@H](N2CCN(CCO)CC2)C3)ncc1Cl,val,5,1,1,406643
pos,POS-C013748,CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)n[nH]c2c1,val,13,1,1,329539
pos,POS-C013752,CNC(=O)c1ccsc1NC(=O)NC(C(N)=O)C(C)C,val,5,1,1,31671
pos,POS-C013758,CNC(=O)c1nc(C)c(C)c(N2CC[C@@H](NCC3(OC)CCOCC3)C2)n1,val,8,1,1,272792
pos,POS-C013761,CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12,val,8,1,1,542910
pos,POS-C013774,CNC(C)CNC(=O)c1cc(-c2ccccn2)no1,val,8,1,1,45878
pos,POS-C013786,CNC1(CNC(=O)Nc2cccc(NC(=O)OC)c2)CCC1,val,5,1,1,111122
pos,POS-C013792,CNC1CCCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)C1,val,8,1,1,272354
pos,POS-C013794,CNC1CCN(S(=O)(=O)c2cc(S(C)(=O)=O)ccc2C)CC1,val,8,1,1,77929
pos,POS-C013803,CNCCC1CCN(C(=O)Cc2cc(Cl)c3c(c2)OCCO3)CC1,val,5,1,1,232666
pos,POS-C013807,CNCCCC1c2ccccc2C=Cc2ccccc21,val,16,1,1,479661
pos,POS-C013813,CNCCN1CCC(OCc2ccccc2)CC1,val,8,1,1,113449
pos,POS-C013815,CNCCOc1ccccc1C1(Nc2nccn(-c3cc(C(=O)NC4CC4)cc(F)c3C)c2=O)CC1,val,8,1,1,393128
pos,POS-C013822,CNCCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4,val,5,1,1,332943
pos,POS-C013855,CNS(=O)(=O)N1CCN(C(=O)c2ccnc(C3CC3)n2)CC1,val,5,1,1,50624
pos,POS-C013885,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,val,15,1,1,79186
pos,POS-C013891,CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,val,8,1,1,321141
pos,POS-C013898,CNc1cc(=O)n(C2CCCCC2)c(=O)n1C1CCCCC1,val,8,1,1,196436
pos,POS-C013904,CNc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1,val,8,1,1,355381
pos,POS-C013907,CNc1ccc(C(=O)NCc2cccc(N3CCOCC3)c2)cn1,val,4,1,1,225356
pos,POS-C013913,CNc1ccc(NC(=O)c2c(C)nn(C)c2C)cn1,val,8,1,1,47376
pos,POS-C013915,CNc1ccc([N+](=O)[O-])c(Nc2ccc3[nH]ncc3c2)n1,val,8,1,1,38933
pos,POS-C013919,CNc1cccc(NC(=O)N[C@@H]2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1,val,5,1,1,398849
pos,POS-C013931,CNc1nc(-c2cccc(NC(=O)c3ccc(C(=O)OC)cc3)c2)c2cc(OC)c(OC)cc2n1,val,6,1,1,384266
pos,POS-C013952,CNc1nc(SCC(N)=O)nc2nc3c(c(-c4cccs4)c12)CCCC3,val,5,1,1,529780
pos,POS-C013954,CNc1ncc(-c2nnnn2-c2ccc(F)cc2)c(C(F)(F)F)n1,val,8,1,1,508731
pos,POS-C013961,CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3OCC(N)CO3)c2n1,val,10,1,1,550292
pos,POS-C013967,CNc1ncnc2cc(C(=O)O)ccc12,val,6,1,1,9449
pos,POS-C013985,CO/N=C1\C[C@]2(C[C@@H]3C[C@@H](C/C=C(\C)C[C@@H](C)/C=C/C=C4\CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)O[C@H](/C(C)=C/C(C)C)[C@H]1C,val,18,1,1,417518
pos,POS-C013986,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,val,8,1,1,397013
pos,POS-C013991,COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1,val,8,1,1,410632
pos,POS-C013993,COC(=O)C(C)(C)CCNC(=O)c1ccnc2nc[nH]c12,val,8,1,1,72344
pos,POS-C013999,COC(=O)C(C)NC(=O)C(CCSC)NC(=O)OCc1ccccc1,val,5,1,1,193109
pos,POS-C014000,COC(=O)C(C)NC(=O)C(CN)c1ccccc1,val,8,1,1,48837
pos,POS-C014001,COC(=O)C(C)NC(=O)N1CCCN(C2=NS(=O)(=O)C(c3ccc(C)cc3)=C2C)CC1,val,8,1,1,324422
pos,POS-C014004,COC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1Cl,val,5,1,1,166361
pos,POS-C014011,COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1,val,5,1,1,546194
pos,POS-C014025,COC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,val,8,1,1,269861
pos,POS-C014027,COC(=O)C(CCSC)NC(=O)CCNC(=O)c1cccc(OC)c1,val,8,1,1,193114
pos,POS-C014028,COC(=O)C(CCSC)NC(=O)CNC(=O)c1ccc(OC)cc1,val,5,1,1,148779
pos,POS-C014035,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc2c(C)cc(=O)oc2c1,val,5,1,1,363856
pos,POS-C014037,COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1,val,5,1,1,242398
pos,POS-C014052,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,val,5,1,1,483464
pos,POS-C014062,COC(=O)C(NC(=O)C(O)C(C)C)C(C)C,val,8,1,1,19287
pos,POS-C014065,COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F,val,5,1,1,59266
pos,POS-C014069,COC(=O)C(O)c1c(C)nc2ccccc2c1-c1ccc2c(c1)CCCO2,val,10,1,2,333202
pos,POS-C014070,COC(=O)C(Sc1nc2c(cc1C#N)CCCC2)c1ccccc1,val,5,1,1,246196
pos,POS-C014076,COC(=O)C1(C)CCCN(C(=O)OC(C)(C)C)C1,val,5,1,1,53426
pos,POS-C014086,COC(=O)C1=C(C)N2C(=O)CSC2=NC1c1cc(OC)ccc1OC,val,8,1,1,171816
pos,POS-C014088,COC(=O)C1=C(C)NC(=O)NC1c1c(Cl)cccc1Cl,val,5,1,1,451167
pos,POS-C014113,COC(=O)C1=C2Nc3ccccc3C23CCN2CCCC(C(C)O)(C1)C23,val,5,1,1,321695
pos,POS-C014116,COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12,val,8,1,1,317772
pos,POS-C014124,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,val,5,1,1,411068
pos,POS-C014130,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)[C@@H](OC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H]12,val,8,1,1,388373
pos,POS-C014142,COC(=O)C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,val,8,1,1,408759
pos,POS-C014146,COC(=O)C1C2c3ccccc3O[C@]1(C)NC(=O)N2C(C)=O,val,10,1,1,457376
pos,POS-C014154,COC(=O)C1CC(OC)CN1C(=O)c1cccnc1SC,val,5,1,1,71789
pos,POS-C014186,COC(=O)C1CCc2nnc(Cc3ccccc3C)n2CC1,val,7,1,1,183067
pos,POS-C014189,COC(=O)C1CCn2c(Cc3ccccc3OC)nnc2C1,val,8,1,1,138385
pos,POS-C014190,COC(=O)C1CCn2c(nnc2-c2cccnc2)C1,val,8,1,1,42329
pos,POS-C014191,COC(=O)C1CCn2c(nnc2C2(OC(C)C)CCOC2)C1,val,8,1,1,112547
pos,POS-C014198,COC(=O)C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)C2C(=O)N(c3ccccc3)C(=O)C12,val,5,1,1,383292
pos,POS-C014200,COC(=O)C1c2cn[nH]c2CN1C(=O)CCC1CCCCCC1,val,8,1,1,194487
pos,POS-C014207,COC(=O)CC1CN(C(=O)OC(C)(C)C)CCN1,val,5,1,1,33388
pos,POS-C014212,COC(=O)CCC(=O)N1CCC(c2ccccc2)=N1,val,8,1,1,66528
pos,POS-C014231,COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,val,5,1,1,356917
pos,POS-C014236,COC(=O)CCNC(=O)C1CCN(c2ccccc2F)C1,val,8,1,1,102434
pos,POS-C014245,COC(=O)CCc1sc(Nc2c(C)n[nH]c2C)nc1-c1ccc(OC)cc1,val,5,1,1,260321
pos,POS-C014247,COC(=O)CCn1nc2c(=O)n(-c3ccc(OC)cc3)ccn2c1=O,val,5,1,1,128536
pos,POS-C014255,COC(=O)COCC(=O)N[C@@H]1C[C@@H](C)Oc2ccccc21,val,5,1,1,104958
pos,POS-C014256,COC(=O)COc1cc(-c2cccc(Cl)c2)nc2ccc(NC(=O)c3ccco3)cc12,val,5,1,1,491492
pos,POS-C014264,COC(=O)CSC1CCN(C(=O)c2ccc(-c3cccc(OC)c3)cc2)C1,val,5,1,1,316658
pos,POS-C014265,COC(=O)CSC1CCN(C(=O)c2ccc(Br)o2)C1,val,5,1,1,26169
pos,POS-C014271,COC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,val,5,1,1,523726
pos,POS-C014298,COC(=O)Cn1c(N2CCCC2)nc2c1c(=O)n(C)c(=O)n2C,val,8,1,1,74302
pos,POS-C014299,COC(=O)Cn1c(NCc2ccco2)nc2c1c(=O)n(C)c(=O)n2C,val,8,1,1,97523
pos,POS-C014302,COC(=O)Cn1cnc2c(cnn2Cc2ccccc2F)c1=O,val,5,1,1,456213
pos,POS-C014310,COC(=O)N1CCC(CNC(=O)Cc2ccc(SC(C)C)cc2)CC1,val,8,1,1,271312
pos,POS-C014311,COC(=O)N1CCC(CNC(=O)Cc2cccc3ccccc23)CC1,val,8,1,1,483908
pos,POS-C014312,COC(=O)N1CCC(CNC(=O)NCc2cccs2)CC1,val,5,1,1,76980
pos,POS-C014315,COC(=O)N1CCC(CNC(=O)c2cc3cccc(OC)c3o2)CC1,val,8,1,1,475358
pos,POS-C014320,COC(=O)N1CCCC1C(=O)N1CC(OC(F)F)C1,val,5,1,1,17179
pos,POS-C014321,COC(=O)N1CCCc2cc(NC(=O)COCC(=O)O)ccc21,val,8,1,1,99836
pos,POS-C014346,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,val,4,1,1,424420
pos,POS-C014352,COC(=O)Nc1ccc(NC(=O)C2CCCN(c3cnccn3)C2)cc1,val,8,1,1,222313
pos,POS-C014360,COC(=O)Nc1nc2ccc(C(=O)c3cccs3)cc2[nH]1,val,8,1,1,56691
pos,POS-C014368,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,val,8,1,1,417129
pos,POS-C014369,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,8,1,1,417116
pos,POS-C014375,COC(=O)[C@@H](NC(=O)OCc1ccccc1)C1CCCCC1,val,5,1,1,192019
pos,POS-C014376,COC(=O)[C@@H](NCCc1cccs1)c1ccccc1Cl,val,8,1,1,92381
pos,POS-C014378,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,val,5,1,1,497018
pos,POS-C014389,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,val,8,1,1,400884
pos,POS-C014398,COC(=O)[C@H](CCCCn1cccc1CCC(=O)O)NC(=O)CNC(C)=O,val,5,1,1,236219
pos,POS-C014400,COC(=O)[C@H](CCSC)NC(=O)Cn1cc(C(C)=O)c2ccccc21,val,5,1,1,224882
pos,POS-C014412,COC(=O)[C@H](CCSC)NC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1,val,8,1,1,284654
pos,POS-C014425,COC(=O)[C@H](Cc1ccc(-n2c(=O)c3cc(N(C)C)ccc3n(C)c2=O)cc1)NC(=O)c1c(Cl)cccc1Cl,val,8,1,1,397996
pos,POS-C014444,COC(=O)[C@H](O)[C@@H](NC(=O)c1ccccc1)c1ccccc1,val,5,1,1,467630
pos,POS-C014445,COC(=O)[C@H](c1ccccc1Cl)N1CCC2SC(=O)C=C2C1,val,5,1,1,516629
pos,POS-C014461,COC(=O)[C@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@@H]1O,val,16,1,1,321617
pos,POS-C014467,COC(=O)[C@]12CCCN1C[C@H](OCc1ccccc1)C2,val,8,1,1,147221
pos,POS-C014483,COC(=O)c1c(F)ccc(NC(=O)N2CCCC2)c1F,val,8,1,1,41404
pos,POS-C014488,COC(=O)c1c(NC(=O)CN(C)C)c2ccccc2n1C,val,8,1,1,103146
pos,POS-C014493,COC(=O)c1c(NC(=O)Cc2ccc3c(c2)OCO3)sc2c1CC(C)(C)NC2(C)C,val,8,1,1,341011
pos,POS-C014498,COC(=O)c1c(NC(=O)c2c(F)cccc2F)sc2c1CCN(C(C)=O)C2,val,5,1,1,203419
pos,POS-C014500,COC(=O)c1c(NC(=O)c2ccccc2C(=O)O)sc2c1CCC2,val,5,1,1,163026
pos,POS-C014503,COC(=O)c1c(NC(=O)c2cccs2)sc2c1CCC(C)C2,val,5,1,1,132712
pos,POS-C014506,COC(=O)c1c(NC(=S)N2CCCC(C)C2)sc2c1CCC2,val,5,1,1,520596
pos,POS-C014522,COC(=O)c1cc(-c2cc3c(cc2C(=O)O)OCO3)n2c1CCCC2,val,5,1,1,208537
pos,POS-C014525,COC(=O)c1cc(Br)oc1CN1CCN(C(C)=O)CC1,val,8,1,1,46361
pos,POS-C014528,COC(=O)c1cc(C(C)C)sc1NC(=O)c1ccccc1I,val,8,1,1,126879
pos,POS-C014531,COC(=O)c1cc(C)nc(N2CCC(c3ccccc3)C2)n1,val,8,1,1,175311
pos,POS-C014539,COC(=O)c1cc(O)cc(O)c1Oc1c(Cl)c(C)c(Cl)c(OC)c1C(=O)O,val,2,1,1,158606
pos,POS-C014540,COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC,val,5,1,1,212178
pos,POS-C014547,COC(=O)c1cc(OC)c2c(c1-c1c(C(=O)OC)cc(OC)c3c1OCO3)OCO2,val,5,1,1,537781
pos,POS-C014570,COC(=O)c1ccc(C(=O)N(Cc2cnc3ccccn23)C2CC2)cc1,val,7,1,1,280354
pos,POS-C014575,COC(=O)c1ccc(C(=O)N2CCC(c3nnc(C)s3)CC2)cc1,val,8,1,1,176198
pos,POS-C014582,COC(=O)c1ccc(C(=O)NCC(c2ccco2)n2cccn2)cc1,val,5,1,1,207692
pos,POS-C014590,COC(=O)c1ccc(C(=O)Nc2ccc3scnc3c2)cc1,val,8,1,1,117582
pos,POS-C014597,COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc3c(c2)OCCO3)c1,val,3,1,1,244566
pos,POS-C014603,COC(=O)c1ccc(COc2ccc(-c3nnn(CC(=O)NC(C)(C)C)n3)cc2)cc1,val,8,1,1,340143
pos,POS-C014604,COC(=O)c1ccc(COc2cccc3c2CCN(Cc2ccc(Cl)cc2)C3=O)o1,val,5,1,1,491638
pos,POS-C014611,COC(=O)c1ccc(CSc2nc3c(c(=O)n2-c2cc(C)cc(C)c2)SCC3)o1,val,5,1,1,308821
pos,POS-C014616,COC(=O)c1ccc(Cn2c(=O)n(Cc3ccc(OC)cc3)c(=O)c3ncccc32)cc1,val,8,1,1,363127
pos,POS-C014622,COC(=O)c1ccc(N2C(=O)CC(N3CCSCC3)C2=O)cc1,val,8,1,1,135238
pos,POS-C014625,COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1,val,5,1,1,375335
pos,POS-C014626,COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cccc(OC)c2)c1,val,8,1,1,320102
pos,POS-C014633,COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1,val,10,1,2,231223
pos,POS-C014639,COC(=O)c1ccc(NC(=O)c2ccnc(OCC3CCOCC3)c2)cc1,val,5,1,1,483497
pos,POS-C014649,COC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,val,16,1,1,195289
pos,POS-C014652,COC(=O)c1ccc(Oc2cn[nH]c2-c2ccc(OCc3ccccc3)cc2O)cc1,val,8,1,1,362380
pos,POS-C014656,COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,val,10,1,1,507471
pos,POS-C014666,COC(=O)c1ccc2[nH]c3c(c2c1)CCN(C(=O)Cc1ccccc1)C3,val,5,1,1,308621
pos,POS-C014670,COC(=O)c1ccc2c(=O)n(-c3ccccc3)c(N3CCSCC3)nc2c1,val,8,1,1,280379
pos,POS-C014671,COC(=O)c1ccc2c(=O)n(CCc3ccccc3)c(N3CCC(C(N)=O)CC3)nc2c1,val,8,1,1,367460
pos,POS-C014672,COC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(N3CCOCC3)nc2c1,val,5,1,1,490166
pos,POS-C014676,COC(=O)c1ccc2c(c1)CCC(NC(=O)C(C)O)C(=O)N2,val,5,1,1,99691
pos,POS-C014682,COC(=O)c1ccc2nc(NC(=O)c3cc4ccccc4o3)sc2c1,val,5,1,1,198444
pos,POS-C014683,COC(=O)c1ccc2ncc(I)n2c1,val,16,1,2,444675
pos,POS-C014685,COC(=O)c1cccc(-n2ccn3c(=O)n(Cc4c(F)cccc4Cl)nc3c2=O)c1C,val,8,1,1,303272
pos,POS-C014690,COC(=O)c1cccc(C(=O)Nc2ccc(C)c(Cl)c2)n1,val,8,1,1,456119
pos,POS-C014693,COC(=O)c1cccc(CNC(=O)CSc2nnc(N)s2)c1,val,16,1,1,42391
pos,POS-C014694,COC(=O)c1cccc(N(C)CC2CCCC2O)n1,val,8,1,1,511083
pos,POS-C014703,COC(=O)c1cccc2sc(C(=O)N3CC(=O)NC(C)C3)cc12,val,5,1,1,127651
pos,POS-C014704,COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12,val,6,1,1,303681
pos,POS-C014705,COC(=O)c1ccccc1C(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1,val,8,1,1,260492
pos,POS-C014706,COC(=O)c1ccccc1C(=O)N1CCC(Oc2cccnc2)CC1,val,8,1,1,253130
pos,POS-C014709,COC(=O)c1ccccc1C(=O)N1CCCC(Cc2nc(-c3ccccc3C)no2)C1,val,8,1,1,493896
pos,POS-C014717,COC(=O)c1ccccc1NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1,val,5,1,1,365582
pos,POS-C014719,COC(=O)c1ccccc1NC(=O)C1COc2ccccc2C1,val,5,1,1,208316
pos,POS-C014747,COC(=O)c1cccnc1COc1ccc(Cl)cc1C(N)=O,val,8,1,1,512298
pos,POS-C014748,COC(=O)c1ccnc(C(=O)N2CC(C)(C)O[C@@]3(C[C@@H]4CC[C@H]3C4)C2)c1,val,8,1,1,296659
pos,POS-C014761,COC(=O)c1cnc2n[nH]c(I)c2c1,val,10,1,2,437353
pos,POS-C014762,COC(=O)c1cnc2nc(C)ccc2c1NCc1ccccc1,val,8,1,1,207064
pos,POS-C014773,COC(=O)c1csc(S(=O)(=O)N2CCN(C(C)C(=O)NC(N)=O)CC2)c1,val,5,1,1,76020
pos,POS-C014781,COC(=O)c1nc(NC(=O)Cn2cnnn2)sc1Cc1ccccc1,val,5,1,1,88668
pos,POS-C014818,COC(C(=O)N/N=C/c1ccc(C)c(C)c1C)c1ccccc1,val,5,1,1,259018
pos,POS-C014821,COC(C(=O)Nc1[nH]nc2c1c(-c1ccccc1)nn2C)c1cnn(C)c1,val,5,1,1,215242
pos,POS-C014834,COC(C)(C)c1nsc(NCc2nc(C)cc(=O)[nH]2)n1,val,5,1,1,30644
pos,POS-C014836,COC(C)(CNC(=O)CN1C(=O)CCC1=O)c1cccc(Cl)c1,val,5,1,1,136838
pos,POS-C014839,COC(C)(CNC(=O)Nc1ccc(C)c(C)c1)c1cccc(Cl)c1,val,5,1,1,261258
pos,POS-C014840,COC(C)(CNc1nc2cnccc2s1)c1ccccc1F,val,7,1,1,126685
pos,POS-C014844,COC(C)(CNc1ncnc2ncccc12)c1ccccc1F,val,8,1,1,467535
pos,POS-C014854,COC(C)c1nc(C)c(C(=O)O)s1,val,8,1,1,501582
pos,POS-C014856,COC(C)c1ncc(C(=O)O)s1,val,8,1,1,434650
pos,POS-C014861,COC(CCSC)CNC(=O)c1ccc(Br)o1,val,5,1,1,17082
pos,POS-C014876,COC(CNC(=O)Nc1ccccc1Cl)c1ccsc1,val,5,1,1,62993
pos,POS-C014877,COC(CNC(=O)Nc1cccs1)c1ccccc1Cl,val,5,1,1,62998
pos,POS-C014885,COC(CNc1ncnc2ccc(Cl)cc12)c1ccco1,val,5,1,1,512703
pos,POS-C014892,COC1(C(=O)NC2CCN(C(=O)c3cn[nH]n3)C(C)C2)CCCOC1,val,5,1,1,153857
pos,POS-C014901,COC1(C)CCCN(C(=O)Nc2ccnnc2C)C1,val,8,1,1,51471
pos,POS-C014903,COC1(C)CN(C(=O)Cn2nnc(-c3ccc(Cl)cc3)n2)C1,val,5,1,1,454304
pos,POS-C014912,COC1(CNC(=O)CCC(F)(F)F)CCN(S(C)(=O)=O)CC1,val,5,1,1,32945
pos,POS-C014923,COC1(CNC(=O)c2ccc(Br)o2)CCN(S(C)(=O)=O)CC1,val,5,1,1,49779
pos,POS-C014927,COC1(CNC(=O)c2cnc3cccnn23)CCC1,val,8,1,1,45870
pos,POS-C014930,COC1(CO)CCN(C(=O)Nc2cccc(F)c2Cl)CC1,val,5,1,1,70783
pos,POS-C014933,COC1(c2ccc(C(=O)O)cn2)CCOCC1,val,8,1,1,450271
pos,POS-C014935,COC1(c2nccn2C)CN(S(=O)(=O)c2cccc(Cl)c2)C1,val,8,1,1,65277
pos,POS-C014938,COC1=C(C)C(=O)c2c(cc(O)c3c2OC(C)C3(C)CCC=C(C)C)C1=O,val,8,1,1,341677
pos,POS-C014967,COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O,val,5,1,1,490007
pos,POS-C014968,COC1C=CC23c4cc5c(cc4COC2(O)CN(C)C3C1)OCO5,val,8,1,1,223146
pos,POS-C014986,COC1CCC2OCCN(C(=O)CCc3nc(-c4cccs4)no3)C2C1,val,5,1,1,228647
pos,POS-C014987,COC1CCCC(NC(=O)CCn2cc[nH]c(=O)c2=O)C1,val,5,1,1,77046
pos,POS-C014998,COC1CCCN(C(=O)Nc2ccncc2-c2ccccc2)C1,val,8,1,1,530414
pos,POS-C014999,COC1CCCN(C(=O)Nc2nccs2)CC1,val,5,1,1,17943
pos,POS-C015007,COC1CCN(C(=O)c2ccc(C(=O)O)cc2Cl)CC1,val,5,1,1,65605
pos,POS-C015010,COC1CCN(C2CCN(C(=O)Cc3cccc(C)c3)CC2)CC1,val,8,1,1,300853
pos,POS-C015026,COCC(=O)N1CCC(Oc2ccccc2Cl)CC1,val,8,1,1,70988
pos,POS-C015027,COCC(=O)N1CCCCC1c1nc(-c2cccnc2)no1,val,8,1,1,100706
pos,POS-C015039,COCC(=O)N1CCN(C(=O)c2cnc3c(cnn3C(C)C)c2)CC1,val,5,1,1,191387
pos,POS-C015042,COCC(=O)N1CCN(c2cc(-n3cccc3)nc(C)n2)CC1,val,8,1,1,146602
pos,POS-C015043,COCC(=O)N1CCc2c(NS(=O)(=O)c3cc(F)ccc3Cl)cccc21,val,5,1,1,163267
pos,POS-C015048,COCC(=O)NCCCN1C(=O)NC2(CCCC2)C1=O,val,5,1,1,52108
pos,POS-C015050,COCC(=O)NCCc1c(C)[nH]c2ccc(O)cc12,val,5,1,1,71663
pos,POS-C015051,COCC(=O)NCc1cn(-c2cccc(OC)c2)nn1,val,8,1,1,46035
pos,POS-C015055,COCC(=O)Nc1ccc(-c2cn3nc(OC)ccc3n2)cc1,val,5,1,1,128298
pos,POS-C015060,COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C,val,16,1,1,403950
pos,POS-C015063,COCC(C)(C)NC(=O)c1ccc(C(=O)O)cc1,val,5,1,1,47777
pos,POS-C015064,COCC(C)(CC(=O)O)NC(=O)c1cc(C)on1,val,5,1,1,17526
pos,POS-C015067,COCC(C)(CC(=O)O)NC(=O)c1cccc2c1ccn2C,val,5,1,1,142822
pos,POS-C015070,COCC(C)CS(=O)(=O)N1CCC[C@H]1CCc1ccccn1,val,5,1,1,154109
pos,POS-C015074,COCC(C)NC(=O)c1c(-c2ccccc2Cl)noc1C,val,5,1,1,513601
pos,POS-C015077,COCC(C)Oc1ccc(Cl)cc1S(=O)(=O)NC(=O)c1ccnc(C)c1,val,8,1,1,174096
pos,POS-C015091,COCC(OC)C(=O)N1CCC(CSc2nc(C)cs2)CC1,val,8,1,1,113595
pos,POS-C015123,COCC1(O)CCN(C(=O)c2cc(C3CC3)nc3ccccc23)CC1,val,6,1,1,483778
pos,POS-C015125,COCC1(O)CCN(C(=O)c2ccccc2-c2nc(C)no2)CC1,val,8,1,1,183893
pos,POS-C015126,COCC1(O)CCN(C(=O)c2ccn(C3CCCC3)n2)CC1,val,8,1,1,464890
pos,POS-C015129,COCC1(O)CCN(C(=O)c2sc(C)nc2CC(C)C)CC1,val,7,1,1,154102
pos,POS-C015147,COCC1OC(n2cnc3c(=O)nc[nH]c32)C(O)C1O,val,5,1,1,448134
pos,POS-C015160,COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1,val,21,1,1,107835
pos,POS-C015169,COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,val,5,1,1,321705
pos,POS-C015186,COCCCNc1c(-c2cccc(C)c2)nc2sc(C(=O)N(C)C)c(C)n12,val,3,1,1,296864
pos,POS-C015192,COCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C,val,8,1,1,220847
pos,POS-C015196,COCCCn1c(-c2ccc(Br)cc2)nc2oc3ccccc3c(=O)c2c1=O,val,5,1,1,541226
pos,POS-C015200,COCCCn1c(C)cc(C)c(C(=O)NCCc2c[nH]c3ccccc23)c1=O,val,8,1,1,342072
pos,POS-C015205,COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1,val,6,1,1,490354
pos,POS-C015210,COCCN(CC(=O)N(C)C)C(=O)c1nc(-c2cccc(C(F)(F)F)c2)oc1C,val,8,1,1,258240
pos,POS-C015211,COCCN(CC1(C)CCOCC1)C(=O)C(C)Oc1ccccc1,val,8,1,1,272219
pos,POS-C015224,COCCN1C(=O)CCc2cc(NC(=O)C3CCCC3)ccc21,val,8,1,1,230841
pos,POS-C015234,COCCN1CC(C(=O)NCc2cc(OC)ccc2OC)CC1=O,val,8,1,1,193032
pos,POS-C015239,COCCN1CCC(COc2cccc(C(F)(F)F)n2)CC1,val,8,1,1,107856
pos,POS-C015243,COCCN1CCC(N2CCCN(C(=O)c3ccc4c(c3)OCO4)CC2)C1=O,val,5,1,1,298050
pos,POS-C015251,COCCN1CCC(NC(=O)c2ccc(OC)cc2OC)CC1,val,8,1,1,195674
pos,POS-C015256,COCCN1CCC(Nc2nc3cccc(F)c3s2)CC1,val,8,1,1,105601
pos,POS-C015265,COCCN1CN(C(=O)Nc2nnc(C(C)(C)C)s2)CC1=O,val,8,1,1,52351
pos,POS-C015271,COCCNC(=O)CCc1nc(-c2ccc(OC)cc2)no1,val,5,1,1,103355
pos,POS-C015275,COCCNC(=O)CSc1nnc2n1CCN2c1ccc(F)cc1,val,8,1,1,98925
pos,POS-C015277,COCCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12,val,5,1,1,133134
pos,POS-C015283,COCCNC(=O)N1CCC(c2nnc(C(F)(F)F)o2)CC1,val,8,1,1,30214
pos,POS-C015284,COCCNC(=O)NCC1(c2ccc(OC)cc2)CCCC1,val,8,1,1,526702
pos,POS-C015286,COCCNC(=O)NCC1CCN(C(=O)c2ccoc2)CC1,val,5,1,1,112571
pos,POS-C015287,COCCNC(=O)NCCc1ccc(-c2cccs2)s1,val,5,1,1,71532
pos,POS-C015294,COCCNC(=O)c1cccc(NC(=O)Cc2ccccc2)c1,val,8,1,1,217506
pos,POS-C015295,COCCNC(=O)c1cccc(OCCOc2ccccc2)c1,val,8,1,1,222952
pos,POS-C015301,COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)nc1,val,13,1,1,412295
pos,POS-C015304,COCCNS(=O)(=O)c1cccc2cnccc12,val,10,1,2,26717
pos,POS-C015308,COCCNc1nc(Nc2ccc(OC)cc2)c2nccnc2n1,val,8,1,1,136132
pos,POS-C015323,COCCOCCc1c(C)c2cc(OC)c(O)c(C=O)c2oc1=O,val,5,1,1,181911
pos,POS-C015328,COCCOc1cc(C(=O)NCc2c[nH]c3ccccc23)ccn1,val,8,1,1,213793
pos,POS-C015329,COCCOc1cc(C(=O)NCc2nnnn2-c2ccc(C)cc2)ccn1,val,8,1,1,219761
pos,POS-C015332,COCCOc1cc(CNC(=O)C2CCc3nc[nH]c3C2)ccn1,val,5,1,1,188640
pos,POS-C015334,COCCOc1cc(F)c2c(Nc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1,val,8,1,1,339236
pos,POS-C015335,COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,val,8,1,1,488619
pos,POS-C015343,COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)Cn1cncn1,val,8,1,1,43004
pos,POS-C015349,COCCOc1ccccc1C(=O)Nc1cccc2ccccc12,val,8,1,1,280962
pos,POS-C015356,COCCS(=O)(=O)NC(=O)C(C)n1ccc(C(F)(F)F)n1,val,5,1,1,447053
pos,POS-C015357,COCCS(=O)(=O)NCc1nc2c(F)c(F)ccc2[nH]1,val,8,1,1,14228
pos,POS-C015363,COCCc1nc(CNc2ccc(Cl)cc2C(N)=O)no1,val,5,1,1,451621
pos,POS-C015370,COCCn1c(-c2ccnn2C)nnc1N1CCN2CCOCC2C1,val,7,1,1,521294
pos,POS-C015389,COCCn1c(N[C@@H](CO)c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,val,5,1,1,298306
pos,POS-C015406,COCCn1cc(CC(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21,val,5,1,1,353308
pos,POS-C015413,COCCn1cc(NC(=O)NCc2ccccn2)c2ccccc21,val,8,1,1,218749
pos,POS-C015414,COCCn1cc(NS(=O)(=O)c2cnc3c(c2)c(C)nn3C)cn1,val,5,1,1,72702
pos,POS-C015422,COCCn1ccc(NC(=O)N2CCNC(=O)CC2c2ccccc2)n1,val,8,1,1,229479
pos,POS-C015437,COCCn1nc(C)c(NC(=O)N2CCc3sccc3C2)c1C,val,8,1,1,149191
pos,POS-C015440,COCCn1nc2c(c1C(=O)NCCc1nc(C)oc1C)C[C@H](C)O[C@@H]2C,val,8,1,1,271445
pos,POS-C015442,COCCn1nnc2c1CCN(C(=O)c1cnc3ccccc3c1C)C2,val,8,1,1,257212
pos,POS-C015450,COC[C@@H](NC(=O)OCc1ccccc1)C(=O)NCc1ccccc1,val,5,1,1,259331
pos,POS-C015451,COC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C,val,8,1,1,400699
pos,POS-C015460,COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1,val,4,1,1,365241
pos,POS-C015468,COCc1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c(N)n1,val,5,1,1,63216
pos,POS-C015472,COCc1cc(=O)n2[nH]c(N3CCNCC3)nc2n1,val,13,1,1,17709
pos,POS-C015475,COCc1cc(C)nc2sc(C(=O)Nc3cc(Br)cc4cccnc34)c(N)c12,val,5,1,1,276027
pos,POS-C015484,COCc1ccc(C(=O)NC2CCCN(c3ccccc3F)C2)cc1,val,8,1,1,288980
pos,POS-C015491,COCc1cccc(NC(=O)N2CCCCC2c2ccn[nH]2)c1,val,5,1,1,187664
pos,POS-C015493,COCc1cccc(S(=O)(=O)N2CCC(O)(C(C)(C)C(=O)O)CC2)c1,val,5,1,1,195346
pos,POS-C015495,COCc1ccccc1NS(=O)(=O)c1cccc2cc(C)cnc12,val,8,1,1,210440
pos,POS-C015501,COCc1cn(-c2ccc(CNC(=O)CC(C)(C)C)cc2)nn1,val,8,1,1,470996
pos,POS-C015510,COCc1cn(C2CCN(C(=O)Nc3c(F)cccc3F)C2)nn1,val,5,1,1,95551
pos,POS-C015511,COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,val,8,1,1,103276
pos,POS-C015512,COCc1cnc(OC)c(CN[C@@H]2CCN(c3cc(=O)n(C)c(=O)n3C)C2)c1,val,5,1,1,270660
pos,POS-C015520,COCc1nc(C)cc(N2CC(c3n[nH]c(C)n3)C2)n1,val,7,1,1,49544
pos,POS-C015532,COCc1nc2ccccc2n1CC(=O)NCC1CCCO1,val,8,1,1,145591
pos,POS-C015535,COCc1nc2n(n1)CC(NC(=O)Nc1cnn(C)c1)CC2,val,5,1,1,452658
pos,POS-C015541,COCc1ncc(C(=O)O)s1,val,8,1,1,430287
pos,POS-C015550,COCc1nnc(NC(=O)CSc2ccc(C)cc2)s1,val,8,1,1,451740
pos,POS-C015556,COCc1noc(C2CCCCN2C(=O)Cc2ccccc2Cl)n1,val,5,1,1,178640
pos,POS-C015564,COCc1nsc(N2CCN(c3nc4ccccc4s3)CC2)n1,val,8,1,1,97627
pos,POS-C015566,COCc1nsc(N2CCc3cc(OC)c(OC)cc3C2)n1,val,8,1,1,459317
pos,POS-C015577,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,val,5,1,1,462290
pos,POS-C015580,COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,val,5,1,1,448353
pos,POS-C015584,CO[C@@H]([C@@H]1CCCN1)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1,val,16,1,1,236749
pos,POS-C015591,CO[C@@H]1COCC[C@@H]1N[C@@H]1CC[C@@](C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1,val,8,1,1,371964
pos,POS-C015596,CO[C@@H]1C[C@@H](COc2cccnc2)N(Cc2ccnn2C)C1,val,8,1,1,148928
pos,POS-C015601,CO[C@@H]1C[C@H](c2nnc(C)o2)N(c2c(F)cc(C#N)cc2F)C1,val,8,1,1,87309
pos,POS-C015631,CO[C@H]1CCCC[C@@H]1NC(=O)c1cccc(CC(=O)O)c1,val,8,1,1,147352
pos,POS-C015638,CO[C@H]1C[C@@H](C(=O)N2CCCC2)N(S(=O)(=O)Cc2cc(C#N)ccc2F)C1,val,8,1,1,224040
pos,POS-C015645,CO[C@H]1C[C@@H](CNC(=O)c2cnc3cnccc3c2)N(c2cc(C)ncn2)C1,val,8,1,1,288111
pos,POS-C015658,COc1c(-c2ccc(O)c(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2)oc2cc(O)cc(O)c2c1=O,val,8,1,1,486485
pos,POS-C015659,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,val,5,1,1,335046
pos,POS-C015669,COc1c(C#N)cc(C#N)cc1OCCCN1Cc2ccccc2C1,val,5,1,1,280110
pos,POS-C015695,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,val,10,1,1,181888
pos,POS-C015698,COc1c(C)cc(CN(C)C(=O)c2n[nH]c3c2CCC3)cc1C,val,5,1,1,227377
pos,POS-C015709,COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2,val,10,1,2,466746
pos,POS-C015712,COc1c(C)cnc(CN2CCC(C(F)(F)F)CC2)c1C,val,8,1,1,514604
pos,POS-C015721,COc1c(C)ncnc1N1CCC(CN(C)C(C)C)CC1,val,8,1,1,521394
pos,POS-C015722,COc1c(C)ncnc1N1CCN(CCO)CC1,val,8,1,1,32586
pos,POS-C015737,COc1c(Cl)cc(Cl)cc1CNCC1CCNCC1,val,5,1,1,455090
pos,POS-C015738,COc1c(Cl)cc(Cl)cc1CNCCN1CCOCC1,val,8,1,1,75071
pos,POS-C015747,COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,val,8,1,1,498140
pos,POS-C015762,COc1c(O)cc2c3c1-c1ccccc1C[C@H]3N(C)CC2,val,8,1,1,215373
pos,POS-C015765,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,val,8,1,1,414095
pos,POS-C015772,COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1CC=C(C)C)CCC(C)(C)O4,val,8,1,1,367811
pos,POS-C015775,COc1c(O)ccc(O)c1-c1cc(=O)c2c(O)cc(O)c(OC)c2o1,val,8,1,1,160800
pos,POS-C015778,COc1c(O)ccc2c(=O)c3c(OC)cccc3oc12,val,8,1,1,84714
pos,POS-C015783,COc1c(OC)c(O)c2c3c(cc4ccccc42)NC(=O)c13,val,8,1,1,158300
pos,POS-C015787,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,val,8,1,1,419665
pos,POS-C015794,COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,val,5,1,1,489919
pos,POS-C015798,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,val,8,1,1,335079
pos,POS-C015806,COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C\c1[nH]c(C)cc1C,val,8,1,1,538057
pos,POS-C015812,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(OC3(C)C)C(O)CC4(C)C1C2,val,4,1,1,389109
pos,POS-C015820,COc1c2c(c(OC)c3oc(=O)ccc13)OC(C)(C)C=C2,val,8,1,1,129045
pos,POS-C015823,COc1c2c(cc3c1OCO3)CCN(C)C2,val,8,1,1,28383
pos,POS-C015824,COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2,val,8,1,1,88756
pos,POS-C015826,COc1c2c(cc3oc(C)cc(=O)c13)O[C@H](C(C)(C)O)C2,val,8,1,1,136304
pos,POS-C015828,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,val,8,1,1,396058
pos,POS-C015829,COc1c2c(cc3oc(CO)cc(=O)c13)O[C@H](C(C)(C)O)C2,val,5,1,1,136323
pos,POS-C015830,COc1c2c(cc3oc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(=O)c13)O[C@H](C(C)(C)O)C2,val,8,1,1,343725
pos,POS-C015842,COc1c2ccoc2c(OC[C@@H](O)C(C)(C)O)c2oc(=O)ccc12,val,5,1,1,173718
pos,POS-C015844,COc1c2ccoc2cc2oc(=O)ccc12,val,5,1,1,34853
pos,POS-C015845,COc1c2ccoc2cc2oc(C)cc(=O)c12,val,8,1,1,36301
pos,POS-C015848,COc1c2ccoc2nc2c(OC)c(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]3OC(C)=O)ccc12,val,8,1,1,395215
pos,POS-C015850,COc1c2occc2c(OC)c2c(=O)cc(C)oc12,val,8,1,1,58485
pos,POS-C015853,COc1c[nH]c(=O)c2ccccc12,val,8,1,1,9695
pos,POS-C015863,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,val,5,1,1,421600
pos,POS-C015869,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,val,5,1,1,334965
pos,POS-C015876,COc1cc(-c2ccc(-n3nc(-c4ccccc4)n[n+]3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-n1nc(-c2ccccc2)n[n+]1-c1ccc([N+](=O)[O-])cc1,val,5,1,1,499524
pos,POS-C015887,COc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,val,8,1,1,118086
pos,POS-C015917,COc1cc(-c2oc3cc(O)cc(OC)c3c(=O)c2O)ccc1O,val,8,1,1,160748
pos,POS-C015921,COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1,val,8,1,1,375322
pos,POS-C015956,COc1cc(/C=C/CCCN2CCCN(CCC/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,val,8,1,1,413415
pos,POS-C015958,COc1cc(/C=C/c2ccc(O)cc2)oc(=O)c1,val,5,1,1,58480
pos,POS-C015959,COc1cc(/C=C/c2ccc(OC)c(OC)c2)oc(=O)c1,val,8,1,1,129071
pos,POS-C015961,COc1cc(/C=C/c2ccccc2)oc(=O)c1,val,8,1,1,58412
pos,POS-C015969,COc1cc(/C=N/NC(=O)N/N=C/c2cc(Cl)c(OC)c(OC)c2)cc(Cl)c1OC,val,8,1,1,251282
pos,POS-C015977,COc1cc(/C=N/n2cnnc2)ccc1OC(=O)c1cccs1,val,8,1,1,84380
pos,POS-C015985,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)NCCC(c1ccccc1)c1ccccc1,val,8,1,1,552006
pos,POS-C015988,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NC(c1ccccc1)c1ccccc1,val,5,1,1,383641
pos,POS-C015989,COc1cc(=O)n(-c2ccccc2)cc1C(=O)NCCn1cccc1,val,8,1,1,533673
pos,POS-C015991,COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCC(C)CC1,val,8,1,1,221334
pos,POS-C015995,COc1cc(=O)n(C)cc1C(=O)N(C)C1CN(c2ccccn2)C1,val,5,1,1,469484
pos,POS-C016016,COc1cc(C(=O)COCC(=O)c2cc(OC)c(C)cc2OC)c(OC)cc1C,val,1,1,1,341701
pos,POS-C016025,COc1cc(C(=O)N/N=C/c2ccsc2C)cc(OC)c1OC,val,8,1,1,135230
pos,POS-C016036,COc1cc(C(=O)N2CCCC(C(=O)N3CCCC3)C2)ncn1,val,8,1,1,149370
pos,POS-C016052,COc1cc(C(=O)NC2CCC(C)CC2)cc(OC)c1OC,val,8,1,1,195281
pos,POS-C016085,COc1cc(C(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)cc(OC)c1OC,val,8,1,1,491953
pos,POS-C016090,COc1cc(C(=O)Nc2ccc3ccccc3c2)cc(OC)c1OC,val,8,1,1,281041
pos,POS-C016119,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,val,8,1,1,300009
pos,POS-C016122,COc1cc(C(=O)OCc2cc(-c3ccco3)on2)cc(OC)c1OC,val,5,1,1,472527
pos,POS-C016129,COc1cc(C(C)(O)C2OC(=O)CC2C)oc(=O)c1C,val,5,1,1,72760
pos,POS-C016139,COc1cc(C(C)CC(=O)O)oc(=O)c1,val,5,1,1,3058
pos,POS-C016140,COc1cc(C(C)NC(=O)c2ccc(C)nn2)ccc1S(C)(=O)=O,val,5,1,1,139279
pos,POS-C016147,COc1cc(C(N)=O)nc(-c2ccccn2)c1O,val,8,1,1,22706
pos,POS-C016148,COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1,val,8,1,1,506191
pos,POS-C016153,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,val,8,1,1,500261
pos,POS-C016159,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,8,1,1,555444
pos,POS-C016176,COc1cc(C)c2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1,val,5,1,1,199028
pos,POS-C016178,COc1cc(C)c2c(N)c(C(=O)c3ccc(Cl)cc3)oc2n1,val,5,1,1,461187
pos,POS-C016181,COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1,val,13,1,1,368539
pos,POS-C016184,COc1cc(C)cc(CNC(=O)N2CCOCC2)c1,val,16,1,1,511070
pos,POS-C016189,COc1cc(C)ccc1C(=O)N/N=C/c1cccc2ccccc12,val,8,1,1,481918
pos,POS-C016192,COc1cc(C)cnc1C(=O)N1CCN(c2cccc(F)c2)CC1C,val,8,1,1,258344
pos,POS-C016201,COc1cc(C)nc(N2CCN(Cc3c(C)noc3C)CC2)n1,val,8,1,1,151486
pos,POS-C016203,COc1cc(C)nc(OC)c1SCc1ccccc1,val,8,1,1,97732
pos,POS-C016210,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,val,8,1,1,414055
pos,POS-C016211,COc1cc(C2CC(=O)c3cnc(N)nc3C2)cc(OC)c1OC,val,8,1,1,176327
pos,POS-C016213,COc1cc(C2NC(=S)NC(c3ccccc3)=C2C(C)=O)cc(Br)c1OCC(N)=O,val,5,1,1,307748
pos,POS-C016219,COc1cc(C2Oc3c(OC)cc(/C=C/C(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3C2CO)ccc1O,val,5,1,1,393306
pos,POS-C016233,COc1cc(CC(=O)Nc2cccc3c2CCNC3=O)ccc1C,val,5,1,1,252523
pos,POS-C016234,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,val,5,1,1,377710
pos,POS-C016235,COc1cc(CCC(=O)NCC(c2ccc(F)cc2)c2c[nH]c3ccccc23)on1,val,5,1,1,350762
pos,POS-C016236,COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1,val,5,1,1,492060
pos,POS-C016238,COc1cc(CCC(O)CC(O)CCc2ccccc2)ccc1O,val,5,1,1,297292
pos,POS-C016250,COc1cc(CCc2ccccc2O)cc(OC)c1OC,val,5,1,1,181875
pos,POS-C016255,COc1cc(CN2CCCC(N(C)c3ncc(C)cn3)C2)cc(OC)c1,val,8,1,1,299278
pos,POS-C016261,COc1cc(CN2CCNC(=O)C2CC(=O)O)cc(OC)c1,val,13,1,2,106121
pos,POS-C016279,COc1cc(CNC(=O)c2ncc(F)cc2C)cc(OC)c1OC,val,5,1,1,523906
pos,POS-C016289,COc1cc(CNC2CN3CCC2CC3)ccc1OCc1c(F)cccc1Cl,val,8,1,1,340470
pos,POS-C016292,COc1cc(CNCCOc2ccccn2)cc(OC)c1OC,val,8,1,1,187263
pos,POS-C016295,COc1cc(CNCc2ccncc2)cc(Br)c1OC,val,8,1,1,94850
pos,POS-C016299,COc1cc(CNc2nn[nH]n2)cc(Br)c1OC,val,5,1,1,2294
pos,POS-C016305,COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2CC(C)OC(C)C2)cc(OC)c1,val,5,1,1,369461
pos,POS-C016311,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,val,24,1,1,72365
pos,POS-C016324,COc1cc(Cl)cc2c1OC=CC(C(=O)Nc1ccc(NC(C)=O)cc1)=C2,val,4,1,1,276197
pos,POS-C016327,COc1cc(Cl)ccc1C(=O)N1C[C@H]2CC(NC(=O)c3ccccc3)[C@@H]1C2,val,8,1,1,310131
pos,POS-C016333,COc1cc(Cl)nnc1N,val,16,1,1,427570
pos,POS-C016337,COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1,val,8,1,1,251689
pos,POS-C016357,COc1cc(N2CC(CNC(=O)c3ccccc3)OC2=O)cc(OC)c1OC,val,8,1,1,287343
pos,POS-C016361,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N,val,10,1,2,197079
pos,POS-C016377,COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCC1)C(=O)N(c1c(C)cccc1C)C2,val,4,1,1,406610
pos,POS-C016381,COc1cc(N2CCN(CCOc3ccccc3)CC2=O)ccn1,val,8,1,1,221288
pos,POS-C016389,COc1cc(N2CCN(c3ccn4nccc4n3)CC2)ncn1,val,8,1,1,513773
pos,POS-C016395,COc1cc(N2CCOCC2)ccc1NC(=O)c1csc(-c2cccnc2)n1,val,8,1,1,283377
pos,POS-C016402,COc1cc(NC(=O)C2CC3CCC2C3)c(OC)cc1Cl,val,10,1,1,141499
pos,POS-C016403,COc1cc(NC(=O)C2CC=CC2)ccc1C(=O)O,val,5,1,1,64952
pos,POS-C016408,COc1cc(NC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc(OC)c1,val,8,1,1,540616
pos,POS-C016413,COc1cc(NC(=O)COc2cc3oc(=O)c(C)c(C)c3cc2Cl)cc(OC)c1OC,val,8,1,1,333563
pos,POS-C016417,COc1cc(NC(=O)CSc2nnc(-c3ccoc3C)o2)cc(OC)c1,val,8,1,1,168279
pos,POS-C016418,COc1cc(NC(=O)Cc2ccc(OC)c(OC)c2)ncn1,val,5,1,1,96976
pos,POS-C016419,COc1cc(NC(=O)Cc2cccs2)cc(-n2cnnn2)c1,val,5,1,1,59793
pos,POS-C016425,COc1cc(NC(=O)N2CCC(O)CC(C)(C)C2)ccn1,val,8,1,1,112395
pos,POS-C016428,COc1cc(NC(=O)N2CCN(C3CCOCC3)C[C@H]2C)ccn1,val,8,1,1,195929
pos,POS-C016429,COc1cc(NC(=O)N2CCN(c3ccncc3)CC2)ccc1Cl,val,8,1,1,174209
pos,POS-C016447,COc1cc(NC(=O)c2cc(N3CCOCC3)ncn2)cc(OC)c1,val,8,1,1,181214
pos,POS-C016454,COc1cc(NC(=O)c2ccccn2)ccc1Cl,val,5,1,1,36497
pos,POS-C016463,COc1cc(NC(=S)NCCc2ccc(F)cc2)cc(OC)c1,val,8,1,1,468608
pos,POS-C016464,COc1cc(NC(=S)NCc2cccnc2)c(OC)cc1Cl,val,5,1,1,457151
pos,POS-C016469,COc1cc(NCC(O)CS(=O)(=O)O)cc(OC)c1,val,5,1,1,18377
pos,POS-C016473,COc1cc(NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc(OC)c1,val,5,1,1,476004
pos,POS-C016478,COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,val,13,1,1,13717
pos,POS-C016479,COc1cc(NS(=O)(=O)c2ccc3c(c2)OCCO3)ccc1N1CCCCC1=O,val,8,1,1,287373
pos,POS-C016489,COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC,val,8,1,1,490135
pos,POS-C016500,COc1cc(O)c(C(=O)O)c(-c2c(C)cc(C(=O)O)oc2=O)c1,val,4,1,1,84844
pos,POS-C016505,COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2,val,8,1,1,314767
pos,POS-C016507,COc1cc(O)c(CCO)c2c1C(=O)C[C@@H](C)O2,val,5,1,1,46290
pos,POS-C016514,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1,val,5,1,1,461127
pos,POS-C016525,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,val,5,1,1,414063
pos,POS-C016526,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,val,5,1,1,365991
pos,POS-C016546,COc1cc(O)c2c(=O)cc(C)oc2c1,val,6,1,1,504055
pos,POS-C016554,COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(O)cc1,val,5,1,1,122168
pos,POS-C016556,COc1cc(O)cc(O)c1CCC(=O)c1ccc(O)cc1,val,5,1,1,129066
pos,POS-C016561,COc1cc(O)cc2oc3cc(O)ccc3c(=O)c12,val,5,1,1,55854
pos,POS-C016563,COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12,val,5,1,1,461066
pos,POS-C016566,COc1cc(O)ccc1C(=O)/C=C/c1ccc(O)cc1,val,16,1,2,121984
pos,POS-C016567,COc1cc(O)ccc1C1Nc2ccccc2-c2cc(C)nn21,val,5,1,1,206974
pos,POS-C016573,COc1cc(OC)c(/C=C/S(=O)(=O)Cc2ccc(OC)c(OP(=O)(O)O)c2)c(OC)c1,val,8,1,1,263608
pos,POS-C016592,COc1cc(OC)c(NC(=O)c2cccc3ccccc23)cc1Cl,val,5,1,1,241111
pos,POS-C016594,COc1cc(OC)c(OC)cc1/C=N/NC(=O)Cc1cccs1,val,7,1,1,135202
pos,POS-C016598,COc1cc(OC)c(OC)cc1CNCC1OCCc2ccccc21,val,8,1,1,296095
pos,POS-C016607,COc1cc(OC)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,val,8,1,1,482507
pos,POS-C016614,COc1cc(OC)c2c(=O)nc(-c3cc(C)c(OCCO)c(C)c3)[nH]c2c1,val,5,1,1,483441
pos,POS-C016615,COc1cc(OC)c2c(=O)oc(CC(C)O)cc2c1,val,5,1,1,67733
pos,POS-C016620,COc1cc(OC)c2c(C)c(CC(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,val,5,1,1,375888
pos,POS-C016622,COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(O)C2,val,5,1,1,260979
pos,POS-C016635,COc1cc(OC)cc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)c1,val,6,1,1,383732
pos,POS-C016637,COc1cc(OC)cc(C(=O)N(C)C2CN(c3ccc(C)nn3)C2)c1,val,8,1,1,225922
pos,POS-C016649,COc1cc(OC)cc(C(=O)NCC(c2ccco2)c2ccco2)c1,val,8,1,1,251066
pos,POS-C016651,COc1cc(OC)cc(C(=O)NCC2(O)CCc3ccccc3C2)c1,val,5,1,1,291395
pos,POS-C016655,COc1cc(OC)cc(C(=O)NCCCS(=O)(=O)N2CCN(c3ccccc3)CC2)c1,val,8,1,1,344541
pos,POS-C016657,COc1cc(OC)cc(C(=O)NCCOc2ccc(-c3cccs3)nn2)c1,val,5,1,1,249640
pos,POS-C016661,COc1cc(OC)cc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,val,8,1,1,246640
pos,POS-C016662,COc1cc(OC)cc(C(=O)NCc2ccnc(N3CCCC3)n2)c1,val,8,1,1,225930
pos,POS-C016668,COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,val,5,1,1,466341
pos,POS-C016690,COc1cc(OC)nc(NC(=O)Cc2c(Cl)cccc2Cl)n1,val,5,1,1,58702
pos,POS-C016700,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,val,2,1,1,420722
pos,POS-C016701,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,val,5,1,1,334904
pos,POS-C016706,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,8,1,1,552395
pos,POS-C016709,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,8,1,1,394933
pos,POS-C016718,COc1cc(S(=O)(=O)N2CCN(c3cc(-n4ccnc4C)ncn3)CC2)c(C)cc1C,val,6,1,1,543343
pos,POS-C016729,COc1cc([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O,val,5,1,1,309804
pos,POS-C016731,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC,val,8,1,1,335183
pos,POS-C016737,COc1cc([C@H]2Oc3c(OC)cc4ccc(=O)oc4c3O[C@@H]2CO)ccc1O,val,8,1,1,278956
pos,POS-C016752,COc1cc2c(=O)c3c(O)c([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(O)cc3oc2cc1O,val,8,1,1,283782
pos,POS-C016754,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,val,8,1,1,495173
pos,POS-C016758,COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1,val,5,1,1,404419
pos,POS-C016765,COc1cc2c(N[C@H](C)c3ccccn3)c(C(N)=O)cnc2cc1Cl,val,8,1,1,205888
pos,POS-C016792,COc1cc2c(c3c1C(=O)CC(c1ccccc1)O3)C1C(O2)C1(C)C,val,8,1,1,309726
pos,POS-C016800,COc1cc2c(cc1C(=O)NCCc1c[nH]c3ccccc13)OCCCO2,val,8,1,1,542209
pos,POS-C016802,COc1cc2c(cc1CC=C(C)C)C(=O)C[C@@H](c1ccc(O)cc1)O2,val,13,1,1,487096
pos,POS-C016806,COc1cc2c(cc1F)CCC2NC(=O)Cn1c(C)nc2ccccc2c1=O,val,8,1,1,308197
pos,POS-C016808,COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3ccc(-c4noc(C)n4)cc3C)cc1)CC2,val,6,1,1,410561
pos,POS-C016817,COc1cc2c(cc1O)C1(OC)Cc3ccc4c(c3C1N(C)CC2)OCO4,val,8,1,1,316681
pos,POS-C016828,COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)NCC2,val,8,1,1,177993
pos,POS-C016836,COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,val,32,1,1,369858
pos,POS-C016844,COc1cc2c(cc1OC)C(CC(=O)O)NCC2,val,8,1,1,47921
pos,POS-C016846,COc1cc2c(cc1OC)C(NC(=O)c1cc(C(C)C)[nH]n1)CC2,val,5,1,1,228473
pos,POS-C016862,COc1cc2c(cc1OC)C1Oc3c(cc(OC)c(OC)c3OC)C1CO2,val,8,1,1,288427
pos,POS-C016863,COc1cc2c(cc1OC)CC(=O)N(CCC(=O)NC(c1nc3ccccc3[nH]1)C(C)C)C=C2,val,8,1,1,387302
pos,POS-C016877,COc1cc2c(cc1OC)CN(C(=O)c1cc3c(nn1)CCCC3)CC2,val,8,1,1,289792
pos,POS-C016878,COc1cc2c(cc1OC)CN(C(=O)c1cccc(C)c1C)CC2,val,8,1,1,291128
pos,POS-C016881,COc1cc2c(cc1OC)CN(C1CCN(C3CC3)C1=O)CC2,val,5,1,1,230873
pos,POS-C016883,COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2,val,10,1,1,417715
pos,POS-C016884,COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2,val,13,1,1,413709
pos,POS-C016887,COc1cc2c(cc1OC)CN(Cc1cn3ccccc3n1)CC2,val,8,1,1,256072
pos,POS-C016891,COc1cc2c(cc1OC)CN(c1ccc3nnc(C)n3n1)CC2,val,8,1,1,177515
pos,POS-C016894,COc1cc2c(cc1OC)CN(c1cnc3ccccc3n1)CC2,val,5,1,1,249391
pos,POS-C016909,COc1cc2c(cc1OC)[C@@H]1[C@H](O)[C@@H](OC)C=C3CCN(C2)[C@H]31,val,8,1,1,229882
pos,POS-C016916,COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1,val,5,1,1,270098
pos,POS-C016930,COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,val,8,1,1,408649
pos,POS-C016945,COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H](OC(C)=O)[C@H]1O,val,8,1,1,370691
pos,POS-C016948,COc1cc2ccccc2cc1C(=O)N1CC(n2nccn2)C1,val,8,1,1,467113
pos,POS-C016960,COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,val,29,1,1,270671
pos,POS-C016965,COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC,val,6,1,1,395410
pos,POS-C016970,COc1cc2nc(NC3CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC,val,5,1,1,326522
pos,POS-C016977,COc1cc2nccc(Nc3cccc(Oc4ccccc4)c3)c2cc1OC,val,6,1,1,349155
pos,POS-C016980,COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O,val,28,1,1,306414
pos,POS-C016981,COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,val,20,1,1,330007
pos,POS-C016984,COc1cc2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC,val,4,1,1,408294
pos,POS-C016985,COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC,val,9,1,1,489066
pos,POS-C017000,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,val,16,1,1,490258
pos,POS-C017016,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,val,8,1,1,334957
pos,POS-C017031,COc1cc2oc(=O)ccc2c(OC)c1C[C@H](O)C(C)(C)O,val,5,1,1,144623
pos,POS-C017046,COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F,val,8,1,1,364375
pos,POS-C017052,COc1ccc(-c2c(C)nn3c2NC(=O)CCC3=O)cc1S(=O)(=O)N1CCOCC1,val,8,1,1,260594
pos,POS-C017070,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,8,1,1,351679
pos,POS-C017071,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,val,8,1,1,547122
pos,POS-C017074,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC(C)=O)[C@H]5OC(C)=O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,val,8,1,1,554699
pos,POS-C017078,COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,val,6,1,1,118029
pos,POS-C017085,COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3o2)cc1,val,7,1,1,489977
pos,POS-C017101,COc1ccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4ccc5c(c4)OCO5)c3n2)cc1,val,5,1,1,383346
pos,POS-C017107,COc1ccc(-c2cc(C(=O)Nc3cnn(C)c3)n(C)n2)cc1,val,8,1,1,131857
pos,POS-C017109,COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cnn(C)c4C)cc3n2)cc1OC,val,8,1,1,352067
pos,POS-C017110,COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,val,4,1,1,159310
pos,POS-C017111,COc1ccc(-c2cc(C(O)C3CCCCN3)c3ccccc3n2)cc1,val,8,1,1,337450
pos,POS-C017117,COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1,val,8,1,1,529754
pos,POS-C017126,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(C(=O)NCC2CCCO2)C4)cc1,val,5,1,1,340159
pos,POS-C017128,COc1ccc(-c2cc3nc4c(c(=O)n3[nH]2)CCN(S(=O)(=O)c2cccs2)C4)cc1,val,5,1,1,481971
pos,POS-C017152,COc1ccc(-c2ccc(N3CCN(C(=O)c4cccc(F)c4)CC3)nn2)cc1,val,8,1,1,332677
pos,POS-C017159,COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1,val,5,1,1,397931
pos,POS-C017160,COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1,val,8,1,1,410533
pos,POS-C017164,COc1ccc(-c2ccnc(-c3ccc(C(N)=O)cc3)n2)cc1,val,8,1,1,527597
pos,POS-C017173,COc1ccc(-c2cn3c(CC(=O)Nc4ccc(OC)c(Cl)c4)csc3n2)cc1,val,6,1,1,304901
pos,POS-C017176,COc1ccc(-c2cnc(C(=O)NCc3cccs3)o2)cc1,val,5,1,1,121203
pos,POS-C017219,COc1ccc(-c2n[nH]c(C)c2-c2ccccc2OC)c(O)c1,val,8,1,1,210390
pos,POS-C017229,COc1ccc(-c2nc(C)c(Cl)c(OCCCN3CCCCC3)n2)cc1,val,8,1,1,296142
pos,POS-C017238,COc1ccc(-c2nc(CCn3c(C)nc4ccccc43)no2)cc1,val,8,1,1,247015
pos,POS-C017240,COc1ccc(-c2nc(CNC(=O)C3CCOC3)no2)cc1,val,8,1,1,97012
pos,POS-C017245,COc1ccc(-c2nc(N3CCCC(C)C3)c3ccccc3n2)cc1,val,5,1,1,315552
pos,POS-C017246,COc1ccc(-c2nc(N3CCN(C4CCCCC4)CC3)c3ccccc3n2)cc1,val,6,1,1,379914
pos,POS-C017247,COc1ccc(-c2nc(N3CCN(CCO)CC3)c3c4c(sc3n2)CCCC4)cc1,val,8,1,1,357901
pos,POS-C017248,COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(=O)NO)cn4)cc3n2)cn1,val,6,1,1,354128
pos,POS-C017265,COc1ccc(-c2ncc(C(=O)O)s2)cc1,val,8,1,1,21360
pos,POS-C017268,COc1ccc(-c2ncnc(N3CC(N(C)S(=O)(=O)c4c(C)n[nH]c4C)C3)c2F)cc1,val,8,1,1,289193
pos,POS-C017270,COc1ccc(-c2ncnc(N3CCN(C(=O)NC4CCOCC4)CC3)c2F)cc1,val,8,1,1,487957
pos,POS-C017272,COc1ccc(-c2ncnc(N3CCN(Cc4c5c(nn4C)CCCC5)CC3)c2F)cc1,val,16,1,2,369351
pos,POS-C017273,COc1ccc(-c2ncnc(N3CCN(Cc4nc5ccccc5[nH]4)CC3)c2F)cc1,val,5,1,1,352284
pos,POS-C017274,COc1ccc(-c2ncnc(N3CCN(S(=O)(=O)c4cccnc4)CC3)c2F)cc1,val,4,1,1,281960
pos,POS-C017275,COc1ccc(-c2ncnc(N3CCN(c4nccn5nc(C)cc45)CC3)c2F)cc1,val,5,1,1,333900
pos,POS-C017277,COc1ccc(-c2nnc(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3Cl)o2)cc1,val,8,1,1,538766
pos,POS-C017288,COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,val,11,1,1,538884
pos,POS-C017291,COc1ccc(-c2nnc(SC)n2-c2ccccc2)cc1OC,val,8,1,1,167386
pos,POS-C017298,COc1ccc(-c2nnc3n2CCN(C(=O)C2CCCNC2)C3)cc1,val,5,1,1,229390
pos,POS-C017299,COc1ccc(-c2nnc3n2CCN(Cc2cn(C)nc2C)C3)cc1,val,8,1,1,226269
pos,POS-C017302,COc1ccc(-c2nnc3sc(Cc4cccs4)nn23)cc1,val,8,1,1,84401
pos,POS-C017303,COc1ccc(-c2noc(-c3cc(-c4cccnc4)on3)n2)cc1,val,8,1,1,157025
pos,POS-C017305,COc1ccc(-c2noc(-c3cc4ccccc4oc3=O)n2)cc1,val,5,1,1,198420
pos,POS-C017308,COc1ccc(-c2noc(C(C)N3CCC4(CCNC4)C3)n2)cc1,val,8,1,1,476427
pos,POS-C017316,COc1ccc(-c2noc(C3CCc4[nH]ncc4C3)n2)cn1,val,8,1,1,512974
pos,POS-C017337,COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2O)OC(C)(C)CC4)cc1,val,5,1,1,486641
pos,POS-C017374,COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1,val,12,1,1,548915
pos,POS-C017380,COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,val,16,1,1,376873
pos,POS-C017391,COc1ccc(-n2nnc(C(=O)O)c2-c2ccccc2)cc1OC,val,8,1,1,522415
pos,POS-C017400,COc1ccc(/C(C)=N/NC(=O)Nc2ccccc2)c(OC)c1,val,8,1,1,175876
pos,POS-C017404,COc1ccc(/C(CC2OC(=O)c3ccccc32)=N/NC(N)=O)cc1,val,5,1,1,207578
pos,POS-C017406,COc1ccc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(OC)c(OC)c2)cc1OC,val,5,1,1,354274
pos,POS-C017410,COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC,val,20,1,1,208373
pos,POS-C017411,COc1ccc(/C=C/C(=O)OC[C@H]2O[C@@H](OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]2O)cc1OC,val,5,1,1,499108
pos,POS-C017413,COc1ccc(/C=C/C(=O)c2c(O)cc(OC)cc2OC)cc1,val,21,1,1,473358
pos,POS-C017414,COc1ccc(/C=C/C(=O)c2c(O)cc(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)cc2OC)cc1O,val,5,1,1,403605
pos,POS-C017426,COc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1,val,5,1,1,173568
pos,POS-C017427,COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1,val,8,1,1,252165
pos,POS-C017430,COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1O,val,5,1,1,219893
pos,POS-C017435,COc1ccc(/C=N/NC(=O)CCc2nc3ccccc3[nH]2)cc1,val,9,1,1,473224
pos,POS-C017447,COc1ccc(/C=N/NC(=O)c2sc(N)nc2C)cc1OC,val,8,1,1,67320
pos,POS-C017451,COc1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)c2ccccc12,val,5,1,1,276646
pos,POS-C017454,COc1ccc(Br)c(C(=O)N2C3CCC2CC2(C3)CN(C)C(=O)CO2)c1,val,5,1,1,261122
pos,POS-C017458,COc1ccc(Br)c(C(=O)N2CCC(n3cc(NC(C)=O)cn3)C2)c1,val,8,1,1,468304
pos,POS-C017464,COc1ccc(Br)c(C(=O)NCC2CCN(C(=O)Oc3ccccc3)CC2)c1,val,5,1,1,314967
pos,POS-C017470,COc1ccc(Br)cc1C(=O)N1CCN(C)CC1,val,8,1,1,46338
pos,POS-C017476,COc1ccc(Br)cc1CNC1CCCCC1C,val,8,1,1,109854
pos,POS-C017482,COc1ccc(C(=C2C(=O)Nc3ccccc32)c2ccc(OC)cc2)cc1,val,5,1,1,348781
pos,POS-C017488,COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1,val,6,1,1,395370
pos,POS-C017489,COc1ccc(C(=O)C2CCNCC2)cc1,val,8,1,1,452279
pos,POS-C017506,COc1ccc(C(=O)Cn2c(Cl)nc3ccccc32)cc1,val,5,1,1,118475
pos,POS-C017511,COc1ccc(C(=O)N2CC(Cn3nc(C)ccc3=O)C2)c(OC)c1,val,8,1,1,221682
pos,POS-C017517,COc1ccc(C(=O)N2CCC(Oc3ccc(C)cn3)C2)cc1F,val,5,1,1,473656
pos,POS-C017533,COc1ccc(C(=O)N2CCN(c3nc(C)cs3)CC2)cn1,val,8,1,1,100240
pos,POS-C017536,COc1ccc(C(=O)N2CCOC(C(=O)O)C2)cn1,val,5,1,1,26832
pos,POS-C017555,COc1ccc(C(=O)NC(Cc2cnc[nH]2)C(=O)O)cc1,val,8,1,1,64280
pos,POS-C017558,COc1ccc(C(=O)NC2(C)CCOC2)cc1N1CCNC1=O,val,8,1,1,463696
pos,POS-C017564,COc1ccc(C(=O)NC2CCN(Cc3ccsc3)C2)cc1,val,8,1,1,524604
pos,POS-C017566,COc1ccc(C(=O)NCC(=O)NC(CCSC)C(=O)O)cc1,val,5,1,1,106234
pos,POS-C017567,COc1ccc(C(=O)NCC(=O)Nc2cc(C)cc(C)c2)cc1OC,val,5,1,1,259274
pos,POS-C017575,COc1ccc(C(=O)NCC2(c3ccsc3)CC2)c(OC)c1,val,8,1,1,178063
pos,POS-C017576,COc1ccc(C(=O)NCCC(=O)NC(CCSC)C(=O)O)cc1OC,val,8,1,1,193130
pos,POS-C017580,COc1ccc(C(=O)NCCc2nnc3ccc(SCc4ccc(Cl)cc4Cl)nn23)cc1,val,8,1,1,329859
pos,POS-C017582,COc1ccc(C(=O)NCc2cc(C3CC3)n(C3CCCC3)n2)cc1,val,7,1,1,294910
pos,POS-C017583,COc1ccc(C(=O)NCc2ccc(-c3ccoc3)cc2)cc1,val,8,1,1,244253
pos,POS-C017587,COc1ccc(C(=O)NCc2ccnc(-c3cccs3)c2)cn1,val,6,1,1,162252
pos,POS-C017598,COc1ccc(C(=O)Nc2ccc(F)c(-n3nnnc3C)c2)c2ccccc12,val,8,1,1,275361
pos,POS-C017623,COc1ccc(C(=O)O)cc1N1CCNC1=O,val,8,1,1,13493
pos,POS-C017629,COc1ccc(C(=O)O[C@H]2CC[C@@]3(C)[C@@H]4CC[C@H]5[C@]6(O)C[C@H](O)[C@@]7(O)[C@@H](CN8C[C@@H](C)CC[C@H]8[C@@]7(C)O)[C@]6(O)C[C@@]53O[C@]24O)cc1OC,val,4,1,1,499134
pos,POS-C017631,COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1,val,8,1,1,354665
pos,POS-C017632,COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,val,8,1,1,465479
pos,POS-C017634,COc1ccc(C(=O)c2ccccc2-c2ccc3c(c2)S(=O)(=O)Cc2cc(C(=O)NCc4ccc(C)cc4)sc2-3)cc1,val,3,1,1,413641
pos,POS-C017641,COc1ccc(C(C)(C)C)cc1NC(=O)c1cnn(C)c1C,val,8,1,1,470393
pos,POS-C017644,COc1ccc(C(C)=O)c(Oc2cc(=O)n(C)c(=O)n2C)c1,val,8,1,1,457411
pos,POS-C017652,COc1ccc(C(C)NC(=O)Cn2nc(C)c3cccnc32)cc1F,val,8,1,1,213248
pos,POS-C017653,COc1ccc(C(C)NC(=O)N2CCN(c3ncccn3)CC2)cc1OC,val,5,1,1,267699
pos,POS-C017679,COc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1,val,5,1,1,363723
pos,POS-C017685,COc1ccc(C(CO)N(C)C(=O)c2cc(C(=O)O)ccc2C)cc1,val,5,1,1,257780
pos,POS-C017687,COc1ccc(C(F)(F)F)cc1NC(=O)C1CCCN(c2ccc(-c3ccco3)nn2)C1,val,8,1,1,489617
pos,POS-C017689,COc1ccc(C(F)(F)F)cc1NC(=O)c1ccc2nccn2n1,val,5,1,1,82529
pos,POS-C017697,COc1ccc(C(NC(=O)Cc2cc(C)on2)C(=O)O)cc1,val,5,1,1,457348
pos,POS-C017700,COc1ccc(C(NC(=O)c2c[nH]cc2C)C(=O)O)cc1,val,5,1,1,93668
pos,POS-C017703,COc1ccc(C(NC(=O)c2cc(C)nn2C)C(=O)O)cc1,val,13,1,1,96935
pos,POS-C017709,COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC,val,7,1,1,488640
pos,POS-C017711,COc1ccc(C)c2sc(N(CC3CCCO3)C(=O)c3cc(C)n(C)n3)nc12,val,5,1,1,293354
pos,POS-C017714,COc1ccc(C)c2sc(N(Cc3ccco3)C(=O)Cc3ccc4c(c3)OCO4)nc12,val,8,1,1,349296
pos,POS-C017726,COc1ccc(C)cc1C(C)NC(=O)C(N)CC1CCCCC1,val,8,1,1,272282
pos,POS-C017727,COc1ccc(C)cc1C(C)NC(=O)N1CCN(C2CCOCC2)CC1,val,8,1,1,301622
pos,POS-C017731,COc1ccc(C)cc1N1CC(C(=O)O)CC1=O,val,8,1,1,44589
pos,POS-C017732,COc1ccc(C)cc1NC(=O)C(=O)NCC(O)C1CCCCC1,val,5,1,1,234863
pos,POS-C017733,COc1ccc(C)cc1NC(=O)C12CCC(C)(C(=O)O1)C2(C)C,val,5,1,1,229935
pos,POS-C017734,COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1,val,8,1,1,535795
pos,POS-C017745,COc1ccc(C)cc1NC(=O)Nc1cnc(N2CCCC2)nc1,val,7,1,1,184792
pos,POS-C017750,COc1ccc(C)cc1S(=O)(=O)N(C)CC(=O)N1CCCC1,val,8,1,1,110733
pos,POS-C017775,COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,val,5,1,1,536613
pos,POS-C017794,COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1,val,4,1,1,498005
pos,POS-C017796,COc1ccc(C2=NN(C(=O)CSc3ncccn3)C(c3ccc(OC)cc3)C2)cc1,val,8,1,1,351311
pos,POS-C017799,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c(OC)c1,val,8,1,1,517906
pos,POS-C017819,COc1ccc(C2CC(=O)N(c3ccc(C)cc3C)C(=O)C2)cc1,val,5,1,1,285701
pos,POS-C017830,COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,val,5,1,1,332789
pos,POS-C017834,COc1ccc(C2CCCCN(C(=O)CSC3CCCC3)C2)cc1,val,8,1,1,300639
pos,POS-C017836,COc1ccc(C2CCCCN(C(=O)Cn3cccc3)C2)cc1,val,5,1,1,263957
pos,POS-C017837,COc1ccc(C2CCCCN(C(=O)c3cc(Br)cs3)C2)cc1,val,8,1,1,215924
pos,POS-C017844,COc1ccc(C2CCCN2C(=O)Nc2cnn(CCN3CCOCC3)c2)cc1,val,8,1,1,325379
pos,POS-C017848,COc1ccc(C2CCCN2C(=O)c2cncnc2C)cc1,val,8,1,1,175360
pos,POS-C017851,COc1ccc(C2CCCN2c2ccc3nncn3n2)cc1,val,7,1,1,131648
pos,POS-C017867,COc1ccc(C2NC(C(=O)O)CS2)cc1CN1CCOCC1,val,5,1,1,463972
pos,POS-C017875,COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1,val,8,1,1,498396
pos,POS-C017879,COc1ccc(C2c3cccn3CCN2S(=O)(=O)c2ccc(OC)c(C)c2)cc1,val,5,1,1,545436
pos,POS-C017880,COc1ccc(C=NOC(=O)Nc2ccccc2OC)cc1,val,10,1,1,127505
pos,POS-C017907,COc1ccc(CC(=O)NC2CCC(=O)NC2=O)cc1OC,val,5,1,1,99696
pos,POS-C017909,COc1ccc(CC(=O)NCC2(N3CCCCC3)CCCCC2)nc1,val,8,1,1,301502
pos,POS-C017925,COc1ccc(CC(=O)NNC2=CC(=O)CC(C)(C)C2)cc1,val,5,1,1,186880
pos,POS-C017928,COc1ccc(CC(=O)Nc2cc(N3CCOCC3)ncn2)cc1OC,val,8,1,1,226054
pos,POS-C017938,COc1ccc(CC(=O)Nc2nnc(-c3cccnc3)s2)cc1,val,5,1,1,516122
pos,POS-C017939,COc1ccc(CC(=O)O)cc1S(=O)(=O)N1CCC2(CCO2)CC1,val,5,1,1,147634
pos,POS-C017945,COc1ccc(CC(C)(O)CNc2nc3ccccc3o2)cc1,val,8,1,1,217490
pos,POS-C017946,COc1ccc(CC(C)(O)CNc2ncc(Cl)cn2)cc1,val,10,1,1,98264
pos,POS-C017947,COc1ccc(CC(C)(O)CNc2ncnc3c2ncn3C)cc1,val,8,1,1,184731
pos,POS-C017952,COc1ccc(CC(C)NS(=O)(=O)c2cc3c4c(c2)c(C)cc(=O)n4CC3)cc1OC,val,5,1,1,355954
pos,POS-C017962,COc1ccc(CCC(=O)N(Cc2ccco2)C2CCOCC2)cc1,val,8,1,1,296079
pos,POS-C017966,COc1ccc(CCC(=O)N2CCC(N3CCC(OC)C3)CC2)cc1,val,8,1,1,300942
pos,POS-C017970,COc1ccc(CCC(=O)N2CCN(c3ccc(-c4ccc(F)cc4)nn3)CC2)cc1,val,8,1,1,366362
pos,POS-C017974,COc1ccc(CCC(=O)N2CCNc3ncc(C)cc32)cc1,val,5,1,1,530409
pos,POS-C017996,COc1ccc(CCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1OC,val,5,1,1,205719
pos,POS-C018000,COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1,val,8,1,1,340815
pos,POS-C018010,COc1ccc(CCN2C(=O)CC(N3CCN(c4ccc(F)cc4)CC3)C2=O)cc1OC,val,8,1,1,549270
pos,POS-C018015,COc1ccc(CCN2CCN(c3nc(C)cc(N(C)C)n3)CC2)cc1,val,8,1,1,300348
pos,POS-C018016,COc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1OC,val,5,1,1,291605
pos,POS-C018028,COc1ccc(CCNC(=O)CSc2nnc3n2CCN3c2ccccc2)cc1OC,val,7,1,1,340077
pos,POS-C018041,COc1ccc(CCNC(=O)NC2CC(=O)N(c3ccc(Cl)cc3)C2)cc1OC,val,8,1,1,316838
pos,POS-C018053,COc1ccc(CCNC(=O)c2cc(-c3ccccc3Cl)on2)cc1OC,val,8,1,1,482019
pos,POS-C018058,COc1ccc(CCNC(=O)c2nnn(-c3ccc(Cl)cc3)n2)cc1OC,val,5,1,1,209003
pos,POS-C018087,COc1ccc(CCc2cc(OC)cc(=O)o2)cc1,val,8,1,1,94695
pos,POS-C018103,COc1ccc(CN(C2=NS(=O)(=O)c3ccccc32)c2ccc(O)cc2)cc1,val,8,1,1,305518
pos,POS-C018108,COc1ccc(CN2C(=O)CS/C2=N\N=C(/C)c2ccc(OC(C)C)cc2)cc1,val,8,1,1,339569
pos,POS-C018112,COc1ccc(CN2CC3CC(C2)c2cccc(=O)n2C3)cc1,val,8,1,1,258946
pos,POS-C018117,COc1ccc(CN2CCC(Oc3nccc(C(F)(F)F)n3)CC2)cc1OC,val,8,1,1,479799
pos,POS-C018125,COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC,val,13,1,1,393102
pos,POS-C018127,COc1ccc(CN2CCN(Cc3ccncc3)CC2)c(OC)c1,val,13,1,2,266873
pos,POS-C018132,COc1ccc(CN2CCNCC2)c(OC)c1OC,val,24,1,1,511443
pos,POS-C018137,COc1ccc(CNC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cn1,val,5,1,1,359593
pos,POS-C018141,COc1ccc(CNC(=O)CSc2nnc(COc3ccccc3C)n2C)cc1,val,8,1,1,318528
pos,POS-C018142,COc1ccc(CNC(=O)Cc2cccc3ccccc23)cc1,val,5,1,1,482275
pos,POS-C018145,COc1ccc(CNC(=O)N(Cc2ccco2)Cc2nn(C)c3c2CCC3)cc1,val,8,1,1,341237
pos,POS-C018148,COc1ccc(CNC(=O)N2CC3CN(c4ccc5nncn5n4)CC3C2)cc1OC,val,8,1,1,320877
pos,POS-C018151,COc1ccc(CNC(=O)N2CCCC(C)(OC)CC2)cc1OC(F)F,val,8,1,1,234586
pos,POS-C018154,COc1ccc(CNC(=O)N2CCCC2C(=O)NC2CC2)cc1F,val,5,1,1,186278
pos,POS-C018158,COc1ccc(CNC(=O)N2CCN(Cc3nc(-c4ccco4)cs3)CC2)cc1OC,val,8,1,1,546006
pos,POS-C018162,COc1ccc(CNC(=O)NC2CCC(c3ccccc3)CC2)cn1,val,8,1,1,294802
pos,POS-C018170,COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,val,5,1,1,505449
pos,POS-C018176,COc1ccc(CNC(=O)c2cc(=O)c(OC)c[nH]2)cc1OC,val,5,1,1,517966
pos,POS-C018196,COc1ccc(CNCCCSc2ncccn2)c(OC)c1,val,13,1,2,519967
pos,POS-C018199,COc1ccc(CNCc2ccc(-c3ccc(F)cc3)o2)cc1,val,5,1,1,245871
pos,POS-C018200,COc1ccc(CNCc2cccc3ccccc23)cc1,val,5,1,1,250550
pos,POS-C018204,COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,val,13,1,2,512651
pos,POS-C018216,COc1ccc(CS(=O)(=O)c2nnc3n2CCCCC3)cc1F,val,21,1,1,98824
pos,POS-C018217,COc1ccc(CSCC(=O)N/N=C/c2ccco2)cc1,val,5,1,1,93525
pos,POS-C018223,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,val,8,1,1,409358
pos,POS-C018225,COc1ccc(Cc2c(N)nc(-c3ccccc3)nc2N)cc1,val,8,1,1,211480
pos,POS-C018226,COc1ccc(Cc2c(N)nc(N3CCOCC3)nc2N)cc1,val,8,1,1,146647
pos,POS-C018231,COc1ccc(Cc2nc(-c3ccc(=O)[nH]c3)no2)cc1Cl,val,7,1,1,83260
pos,POS-C018240,COc1ccc(Cc2nnc(C3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)s2)cc1,val,8,1,1,352515
pos,POS-C018241,COc1ccc(Cc2nnc(NC(=O)C3CCCO3)s2)cc1,val,8,1,1,96891
pos,POS-C018249,COc1ccc(Cl)c2sc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)nc12,val,8,1,1,141405
pos,POS-C018271,COc1ccc(Cl)cc1C(=O)NC1CN(c2cnccn2)C1,val,8,1,1,89527
pos,POS-C018273,COc1ccc(Cl)cc1C(=O)NCC1CC(=O)N(c2ccc(F)cc2)C1,val,8,1,1,244789
pos,POS-C018277,COc1ccc(Cl)cc1C(=O)NCCn1ncc2c(N3CCCC3)nc(SC)nc21,val,5,1,1,288847
pos,POS-C018288,COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1,val,5,1,1,329936
pos,POS-C018299,COc1ccc(Cl)cc1NC(=O)COc1c(C)occc1=O,val,4,1,1,87234
pos,POS-C018300,COc1ccc(Cl)cc1NC(=O)CSc1ccnc2c1c(=O)n(C)c(=O)n2C,val,5,1,1,205958
pos,POS-C018305,COc1ccc(Cl)cc1NC(=O)N1CCC(N(c2ccncn2)C2CC2)CC1,val,5,1,1,291747
pos,POS-C018321,COc1ccc(Cl)cc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,val,5,1,1,226866
pos,POS-C018322,COc1ccc(Cl)cc1S(=O)(=O)N1C2CCC1CC(n1cc(C(C)(C)C)nn1)C2,val,5,1,1,297569
pos,POS-C018333,COc1ccc(Cn2c(=O)c3cccnc3n(Cc3cc(=O)n4cc(Cl)ccc4n3)c2=O)cc1,val,1,1,1,361742
pos,POS-C018335,COc1ccc(Cn2c(=O)n(C(C)C)c(=O)c3oc4ccccc4c32)cc1,val,8,1,1,308776
pos,POS-C018372,COc1ccc(F)cc1S(=O)(=O)NCC(c1cccs1)N1CCc2ccccc2C1,val,8,1,1,335688
pos,POS-C018389,COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,val,5,1,1,339862
pos,POS-C018393,COc1ccc(N2C(=O)C(OC(C)=O)C2c2ccc(C)cc2)cc1,val,4,1,1,250988
pos,POS-C018401,COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,val,5,1,1,482963
pos,POS-C018402,COc1ccc(N2C(=O)CSC2c2cccc(Br)c2)c(OC)c1,val,5,1,1,522477
pos,POS-C018407,COc1ccc(N2CC(C(=O)Nc3cc(C)ccn3)CC2=O)cc1,val,8,1,1,213821
pos,POS-C018415,COc1ccc(N2CC(CNS(=O)(=O)c3ccc(Br)cc3)CC2=O)cc1,val,5,1,1,212248
pos,POS-C018423,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)Cc1cccc2ccccc12,val,8,1,1,334259
pos,POS-C018424,COc1ccc(N2CCCS2(=O)=O)cc1NC(=O)c1cccc(C(F)(F)F)c1,val,8,1,1,206169
pos,POS-C018433,COc1ccc(N=Nc2c(N)n[nH]c2N)cc1,val,5,1,1,2963
pos,POS-C018434,COc1ccc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)cn1,val,8,1,1,462220
pos,POS-C018436,COc1ccc(NC(=O)C(CCSC)NC(=O)c2ccc(C)cc2)cc1,val,5,1,1,292543
pos,POS-C018438,COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,val,5,1,1,489455
pos,POS-C018453,COc1ccc(NC(=O)C2CN(C)CCO2)c2cccnc12,val,5,1,1,138452
pos,POS-C018476,COc1ccc(NC(=O)CSc2cc(C)nc3c(-c4ccccc4)cnn23)cc1,val,5,1,1,331939
pos,POS-C018487,COc1ccc(NC(=O)Cn2c(C)cc(-c3nnc(C)o3)c2C)cc1,val,8,1,1,219222
pos,POS-C018488,COc1ccc(NC(=O)Cn2c(Nc3cc(C)cc(C)c3)nc(C)cc2=O)cc1Cl,val,8,1,1,335441
pos,POS-C018490,COc1ccc(NC(=O)Cn2cc(OC)c(=O)cc2CN2CCOCC2)cc1OC,val,8,1,1,323296
pos,POS-C018492,COc1ccc(NC(=O)Cn2nc(C3CC3)ccc2=O)c(C)c1,val,5,1,1,175801
pos,POS-C018493,COc1ccc(NC(=O)Cn2nc3nc(N4CCSCC4)ccn3c2=O)cc1OC,val,5,1,1,260772
pos,POS-C018505,COc1ccc(NC(=O)N2CCN(c3ccncc3Cl)CC2)cc1F,val,5,1,1,170125
pos,POS-C018509,COc1ccc(NC(=O)NC(CC2CCOC2)c2ccccc2)cn1,val,8,1,1,261984
pos,POS-C018510,COc1ccc(NC(=O)NCC#CCN2CCCCC2)cc1,val,8,1,1,470487
pos,POS-C018515,COc1ccc(NC(=O)NCC2CCCO2)c(C)n1,val,8,1,1,50234
pos,POS-C018517,COc1ccc(NC(=O)NCCOc2ccccc2)c(OC)c1,val,8,1,1,524776
pos,POS-C018518,COc1ccc(NC(=O)NCCn2ncccc2=O)c(OC)c1,val,5,1,1,101058
pos,POS-C018527,COc1ccc(NC(=O)Nc2cnc(OC)nc2N2CCCC2)c(C)c1,val,8,1,1,229540
pos,POS-C018532,COc1ccc(NC(=O)[C@H]2CC2(C)C)cc1Cl,val,8,1,1,44962
pos,POS-C018549,COc1ccc(NC(=O)c2ccc3nccn3n2)cc1Cl,val,8,1,1,56294
pos,POS-C018554,COc1ccc(NC(=O)c2cccn2-c2cccnc2)cc1OC,val,5,1,1,207452
pos,POS-C018557,COc1ccc(NC(=O)c2ccco2)cc1N1CCCCC1=O,val,8,1,1,171710
pos,POS-C018561,COc1ccc(NC(=O)c2cn(-c3cc(N4CCCC(C)C4)ncn3)cn2)c(OC)c1,val,5,1,1,341415
pos,POS-C018574,COc1ccc(NC(=S)NC(=O)c2cccs2)cc1OC,val,5,1,1,61678
pos,POS-C018582,COc1ccc(NC(C)=O)cc1NC(=O)c1ccnc(NC(=O)C(C)C)c1,val,8,1,1,260418
pos,POS-C018588,COc1ccc(NS(=O)(=O)c2cc(-c3[nH]ncc3C(=O)N3CCCC3)oc2C)c(C)c1,val,8,1,1,318732
pos,POS-C018594,COc1ccc(NS(=O)(=O)c2ccc3c(c2)CC(=O)N3C)cn1,val,5,1,1,90951
pos,POS-C018600,COc1ccc(Nc2c(C(=O)N3CCSCC3)cnc3ccc(F)cc23)cc1Cl,val,8,1,1,306227
pos,POS-C018606,COc1ccc(Nc2nc(-c3ccoc3)cs2)c(OC)c1,val,9,1,1,87987
pos,POS-C018610,COc1ccc(Nc2nc(N3CCCC3)nc3[nH]ncc23)cc1,val,5,1,1,518349
pos,POS-C018621,COc1ccc(Nc2ncnc3c2ncn3C)cc1OC1CCCC1,val,8,1,1,474832
pos,POS-C018647,COc1ccc(OC)c(C(=O)N[C@@H]2CN3CCC2CC3)c1,val,8,1,1,148291
pos,POS-C018654,COc1ccc(OC)c(C2C3=C(CC(c4ccccc4O)CC3=O)Nc3onc(C)c32)c1,val,5,1,1,375727
pos,POS-C018669,COc1ccc(OC)c(COCC(O)CN2CCN(c3ccccc3OC)CC2)c1,val,8,1,1,360076
pos,POS-C018676,COc1ccc(OC)c(NC(=O)Cc2noc3ccccc23)c1,val,5,1,1,466835
pos,POS-C018678,COc1ccc(OC)c(NC(=O)Cn2c(=O)n(C3CCCC3)c3ncccc32)c1,val,8,1,1,318622
pos,POS-C018680,COc1ccc(OC)c(NC(=O)N2CCc3cn(CC(C)C)c4cccc(c34)C2)c1,val,8,1,1,369375
pos,POS-C018684,COc1ccc(OC)c(NC(=O)c2ccc(C(=O)Nc3cc(OC)ccc3OC)cc2)c1,val,5,1,1,365611
pos,POS-C018691,COc1ccc(OC)c(Nc2nc(=O)c(C(C)(C)C)n[nH]2)c1,val,8,1,1,106666
pos,POS-C018700,COc1ccc(OC)c(S(=O)(=O)NCc2c(-c3ccccc3)nc3sc(C)nn23)c1,val,8,1,1,283489
pos,POS-C018702,COc1ccc(OC)c(S(=O)(=O)Nc2cccc(N3CCCC3=O)c2)c1,val,8,1,1,218076
pos,POS-C018704,COc1ccc(OC)c2[nH]c(C(=O)N[C@@H](C(=O)O)c3ccc(O)cc3)cc12,val,5,1,1,246784
pos,POS-C018707,COc1ccc(OC)c2[nH]c(SCc3csc(NC(C)=O)n3)nc12,val,8,1,1,94335
pos,POS-C018710,COc1ccc(OC)c2c1CC[C@](NC(C)=O)(C(C)=O)C2,val,8,1,1,147425
pos,POS-C018722,COc1ccc(OCC(=O)N2CCC(c3ccccc3)C2)cc1,val,8,1,1,534592
pos,POS-C018723,COc1ccc(OCC(=O)N2CCN(c3ccc(-c4nc(C)c(C)s4)cn3)CC2)cc1,val,8,1,1,492657
pos,POS-C018755,COc1ccc(Oc2ncccc2NC(C)=O)c(C(N)=O)c1,val,16,1,2,90863
pos,POS-C018772,COc1ccc(S(=O)(=O)N(C)c2nc3ccccc3n3c(CC(C)C)nnc23)cc1,val,8,1,1,316182
pos,POS-C018779,COc1ccc(S(=O)(=O)N2CCCC(S(C)(=O)=O)CC2)cc1C(=O)O,val,5,1,1,109836
pos,POS-C018780,COc1ccc(S(=O)(=O)N2CCCC(c3nnc4n3CCCCC4)C2)cc1Cl,val,4,1,1,266494
pos,POS-C018782,COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCc2csc(C)n2)cc1OC,val,8,1,1,228787
pos,POS-C018785,COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(C)(C)C,val,8,1,1,196902
pos,POS-C018796,COc1ccc(S(=O)(=O)NC(=O)C(C)OCC2CC2)cc1,val,5,1,1,74838
pos,POS-C018803,COc1ccc(S(=O)(=O)NCC(=O)NC2CC2)cc1OC,val,5,1,1,49146
pos,POS-C018816,COc1ccc(S(=O)(=O)NCc2nccc(N(C)C)n2)cc1C,val,8,1,1,106741
pos,POS-C018819,COc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1,val,5,1,1,211063
pos,POS-C018820,COc1ccc(S(=O)(=O)Nc2cc(-c3cn4ccc(C)cc4n3)ccc2C)cc1OC,val,5,1,1,352500
pos,POS-C018839,COc1ccc(S(C)(=O)=O)cc1C(=O)NC1CCN(Cc2ccccc2)C1=O,val,5,1,1,287285
pos,POS-C018846,COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)NC(=O)C2CC2)cn1,val,8,1,1,384545
pos,POS-C018855,COc1ccc([C@@H]2CNC(=O)C2)cc1OC1CCCC1,val,5,1,1,147187
pos,POS-C018859,COc1ccc([C@@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC,val,5,1,1,343865
pos,POS-C018866,COc1ccc([C@H]2OC[C@H]3O[C@@H](O[C@H]4[C@@H]2NC[C@@H]4O)[C@H](O)[C@H]3O)cc1,val,8,1,1,192077
pos,POS-C018870,COc1ccc([C@H]2Sc3ccccc3NC(=O)[C@@H]2O)cc1,val,5,1,1,125175
pos,POS-C018871,COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccc(Cl)cc2)n1,val,5,1,1,35018
pos,POS-C018873,COc1ccc2[nH]c(=O)c(CCC(=O)NCCCN3CCCC(C)C3)cc2c1,val,8,1,1,345768
pos,POS-C018883,COc1ccc2[nH]c3c(-c4cccc5ccccc45)nccc3c2c1,val,6,1,1,328321
pos,POS-C018890,COc1ccc2[nH]cc(CC(=O)NC3CCN(c4nccs4)CC3)c2c1,val,8,1,1,260178
pos,POS-C018891,COc1ccc2[nH]cc(CC(=O)O)c2c1,val,5,1,1,12243
pos,POS-C018894,COc1ccc2[nH]cc(CCNC(=O)C(c3ccccc3)c3ccccc3)c2c1,val,8,1,1,375503
pos,POS-C018904,COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1,val,5,1,1,466736
pos,POS-C018918,COc1ccc2c(=O)c(C(=O)NCCc3cnc[nH]3)c[nH]c2c1,val,16,1,2,128225
pos,POS-C018922,COc1ccc2c(=O)cc(-c3ccc(Cl)cc3Cl)oc2c1,val,5,1,1,115758
pos,POS-C018925,COc1ccc2c(=O)n(CC(=O)N3CCN(C(=O)C4CC4)CC3)cnc2c1,val,8,1,1,260410
pos,POS-C018929,COc1ccc2c(=O)n(CC3CCN(Cc4ccc(C#N)cc4F)CC3)cnc2c1,val,5,1,1,352152
pos,POS-C018938,COc1ccc2c(C)c(-c3ccc(Cl)cc3)c(=O)oc2c1,val,5,1,1,157562
pos,POS-C018939,COc1ccc2c(C)c(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1OC,val,5,1,1,375883
pos,POS-C018944,COc1ccc2c(C)c(CCC(=O)N[C@H](CSCc3ccccc3)C(=O)O)c(=O)oc2c1C,val,8,1,1,378683
pos,POS-C018945,COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1,val,5,1,1,491861
pos,POS-C018964,COc1ccc2c(c1)/C(=C/c1cnc[nH]1)C(=O)N2,val,8,1,1,37169
pos,POS-C018973,COc1ccc2c(c1)C1(CCN(C(=O)NCCc3ccccc3)C1)C(=O)N2C,val,5,1,1,339547
pos,POS-C018976,COc1ccc2c(c1)C=C(C(=O)N1CCC(C(=O)O)CC1)CO2,val,5,1,1,524277
pos,POS-C018980,COc1ccc2c(c1)CC(CN1C[C@@H](O)[C@@H](O)C1)O2,val,8,1,1,74631
pos,POS-C018983,COc1ccc2c(c1)CCCN2C(=O)Nc1ccc(Cl)cc1,val,5,1,1,166183
pos,POS-C018986,COc1ccc2c(c1)CCN(C(=O)Nc1ccc3c(n1)CCC3)CC2,val,8,1,1,289464
pos,POS-C018987,COc1ccc2c(c1)CCN2C(=O)C(C)(C)c1cccnc1,val,8,1,1,217038
pos,POS-C018991,COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1,val,8,1,1,166035
pos,POS-C018993,COc1ccc2c(c1)C[C@H](C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2,val,8,1,1,368980
pos,POS-C018996,COc1ccc2c(c1)N(C(C)=O)C(C)(C)c1ssc(=S)c1-2,val,5,1,1,91531
pos,POS-C019001,COc1ccc2c(c1)NC(C(=O)O)CC2,val,5,1,1,14977
pos,POS-C019015,COc1ccc2c(c1)c(C(=O)O)c(C)n2C,val,8,1,1,25853
pos,POS-C019016,COc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN(C)C,val,8,1,1,385396
pos,POS-C019021,COc1ccc2c(c1)cc(C(=O)N[C@@H](C)C(=O)NCCc1c[nH]c3ccccc13)n2C,val,5,1,1,367348
pos,POS-C019025,COc1ccc2c(c1)sc1nc(=O)n(-c3cccc(Cl)c3)c(=O)n12,val,5,1,1,115867
pos,POS-C019026,COc1ccc2c(c1)sc1nc(O)c(-c3ccccc3)c(=O)n12,val,5,1,1,156946
pos,POS-C019027,COc1ccc2c(c1Cl)C(NC1CCN(C(C)=O)CC1)CCC2,val,5,1,1,232648
pos,POS-C019037,COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3,val,8,1,1,316694
pos,POS-C019039,COc1ccc2c(c1OCc1ccccc1)C[C@@H](C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2,val,4,1,1,410220
pos,POS-C019042,COc1ccc2c(ccn2CC(=O)O)c1,val,4,1,1,12172
pos,POS-C019050,COc1ccc2c3c(c(=O)oc2c1OCC(N)=O)CCCC3,val,5,1,1,132962
pos,POS-C019054,COc1ccc2c3c1O[C@H]1C[C@@H](O)CC[C@@]31CCN(C)C2,val,8,1,1,191823
pos,POS-C019067,COc1ccc2cc(C(=O)N3CCC(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)CC3)[nH]c2c1,val,8,1,1,399235
pos,POS-C019068,COc1ccc2cc(C(=O)N3CCC(O)(Cc4ccncc4)CC3)c(C)nc2c1,val,8,1,1,354811
pos,POS-C019070,COc1ccc2cc(C(=O)NC3CCN(c4cn(C)c(=O)n(C)c4=O)CC3)[nH]c2c1,val,8,1,1,320697
pos,POS-C019074,COc1ccc2cc(C(=O)O)c(C)nc2c1,val,8,1,1,23177
pos,POS-C019081,COc1ccc2cc(C3SCC(=O)N3c3ccc(F)cc3F)ccc2c1,val,4,1,1,274488
pos,POS-C019082,COc1ccc2cc(N(C)C(=O)C3=NOC4C(O)C=CC(O)C4(O)C3)c(=O)oc2c1OC,val,8,1,1,313369
pos,POS-C019084,COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1,val,5,1,1,349105
pos,POS-C019085,COc1ccc2cc(S(=O)(=O)N3CCCCC3C)ccc2c1,val,8,1,1,469819
pos,POS-C019099,COc1ccc2ccc(=O)oc2c1C[C@@H]1OC1(C)C,val,5,1,1,94728
pos,POS-C019108,COc1ccc2ccccc2c1C1NC(=O)NC2=C1C(=O)N(CCN1CCOCC1)C2,val,8,1,1,356259
pos,POS-C019120,COc1ccc2nc(-c3ccc(C)c(NS(=O)(=O)c4cc(C)c(C)cc4C)c3)cn2n1,val,5,1,1,353807
pos,POS-C019129,COc1ccc2nc(C(=O)NCc3cc(F)ccc3F)cn2n1,val,8,1,1,83514
pos,POS-C019147,COc1ccc2nc(Nc3nc4ccccc4s3)sc2c1,val,6,1,1,82888
pos,POS-C019156,COc1ccc2nc3ccc(OC)cc3c(SCCCN)c2c1,val,5,1,1,217082
pos,POS-C019172,COc1ccc2nccc(N3CC(Cn4cc(Br)cn4)C3)c2c1,val,8,1,1,165969
pos,POS-C019174,COc1ccc2nnc(CNC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)n2n1,val,5,1,1,235571
pos,POS-C019180,COc1ccc2oc(-c3csc(NC(=O)C4CC4)n3)cc2c1,val,5,1,1,121166
pos,POS-C019201,COc1cccc(-c2c(C(=O)O)nnn2-c2ccc3c(c2)OCCO3)c1,val,5,1,1,202208
pos,POS-C019203,COc1cccc(-c2c[nH]cc2C(=O)O)c1,val,4,1,1,23214
pos,POS-C019207,COc1cccc(-c2cc(=O)c3ccccc3o2)c1N,val,8,1,1,119691
pos,POS-C019211,COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1,val,8,1,1,541770
pos,POS-C019222,COc1cccc(-c2cc(NCc3ccc4c(c3)OCO4)nc(N)n2)c1,val,8,1,1,247255
pos,POS-C019223,COc1cccc(-c2cc3c(=O)n(Cc4ccccc4OC(F)(F)F)ccn3n2)c1,val,8,1,1,303438
pos,POS-C019224,COc1cccc(-c2cc3nc(-c4ccccc4)cc(=O)n3[nH]2)c1,val,8,1,1,240280
pos,POS-C019225,COc1cccc(-c2cc3nc(-c4cccnc4)c(C#N)c(N)n3n2)c1,val,5,1,1,239634
pos,POS-C019236,COc1cccc(-c2cn3nc(-c4cccs4)sc3n2)c1,val,5,1,1,82873
pos,POS-C019244,COc1cccc(-c2nc(C)c(C(=O)O)s2)c1,val,8,1,1,23272
pos,POS-C019245,COc1cccc(-c2nc(CC(=O)N[C@@H](CC(C)C)C(=O)O)cs2)c1OC,val,8,1,1,264554
pos,POS-C019261,COc1cccc(-c2oc3ccccc3c(=O)c2O)c1,val,5,1,1,117879
pos,POS-C019266,COc1cccc(/C=N/N(C(=O)C(F)(F)F)c2ccc(C)cc2C)c1,val,5,1,1,206114
pos,POS-C019269,COc1cccc(/C=N/NC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)c1OC,val,8,1,1,338965
pos,POS-C019283,COc1cccc(C(=O)N/N=C(/c2ccccc2F)c2c(C)[nH]n(-c3ccccc3)c2=O)c1,val,8,1,1,373993
pos,POS-C019286,COc1cccc(C(=O)N2CCC3(C2)NCc2ccccc2N=C3NC(C)(C)C)c1OC,val,8,1,1,381177
pos,POS-C019291,COc1cccc(C(=O)N2CCN(C(C)c3nc(C)no3)CC2)c1,val,8,1,1,188509
pos,POS-C019292,COc1cccc(C(=O)N2CCN(c3ccc(-c4cccs4)nn3)CC2)c1OC,val,8,1,1,313888
pos,POS-C019294,COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,val,13,1,1,519399
pos,POS-C019307,COc1cccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,val,5,1,1,363713
pos,POS-C019316,COc1cccc(C(=O)NCCc2csc(-c3ccccc3)n2)c1,val,8,1,1,246107
pos,POS-C019318,COc1cccc(C(=O)NCCn2ccnc2-c2cnccn2)c1,val,12,1,2,168766
pos,POS-C019324,COc1cccc(C(=O)N[C@H]2CCC(=O)N[C@@H]2c2ccccc2)c1,val,5,1,1,252557
pos,POS-C019329,COc1cccc(C(=O)Nc2ccc(C)c(-n3cnnn3)c2)c1OC,val,5,1,1,169022
pos,POS-C019331,COc1cccc(C(=O)Nc2ccc3c(c2)CCC(=O)N3CC(C)C)c1,val,8,1,1,487797
pos,POS-C019333,COc1cccc(C(=O)Nc2ccc3c(c2)N(C(=O)c2cccs2)CCC3)c1OC,val,8,1,1,351108
pos,POS-C019355,COc1cccc(C(O)C(=O)N2CCn3cnnc3C2)c1,val,8,1,1,67247
pos,POS-C019361,COc1cccc(C2=NC(C)(C)CO2)c1I,val,8,1,1,26675
pos,POS-C019379,COc1cccc(C=Nc2ccccc2C(=O)Nc2nccs2)c1OC,val,5,1,1,243772
pos,POS-C019388,COc1cccc(CC(=O)N[C@@H]2Cc3ccccc3[C@H]2N)c1,val,5,1,1,217033
pos,POS-C019394,COc1cccc(CC(NC(=O)C2CCCN(C(=O)N3CCCC3)C2)C2CC2)c1,val,8,1,1,360586
pos,POS-C019398,COc1cccc(CC2CCN(C(=O)c3nccnc3C(N)=O)CC2)c1,val,5,1,1,260264
pos,POS-C019400,COc1cccc(CCC(=O)N(C)CC2CCCO2)c1,val,8,1,1,151903
pos,POS-C019407,COc1cccc(CCC(=O)Nc2ccc3c(c2)Sc2ncccc2C(=O)N3C)c1,val,8,1,1,349998
pos,POS-C019418,COc1cccc(CCNS(=O)(=O)N2CCC(C(=O)O)CC2)c1,val,5,1,1,514804
pos,POS-C019449,COc1cccc(CNC(=O)Cn2ncc3c(c2=O)N(C2CC2)C(=O)CS3)c1,val,5,1,1,254285
pos,POS-C019452,COc1cccc(CNC(=O)N2CCN(C3=CC4=NC(C)CN4C=N3)CC2)c1,val,7,1,1,540409
pos,POS-C019453,COc1cccc(CNC(=O)NC2CC3CCC2O3)c1,val,5,1,1,105857
pos,POS-C019455,COc1cccc(CNC(=O)c2cc(N3CCOCC3)ncn2)c1,val,8,1,1,469489
pos,POS-C019458,COc1cccc(CNC2CC2)c1OCC(=O)NC(C)(C)C,val,8,1,1,526742
pos,POS-C019459,COc1cccc(CNC2CC2)c1OCc1ccccc1F,val,8,1,1,530181
pos,POS-C019469,COc1cccc(CSc2nc3c(cc2C#N)CCCC3)c1,val,5,1,1,211136
pos,POS-C019472,COc1cccc(Cn2c(SCC(=O)NCc3ccccc3)nc3c(oc4ccccc43)c2=O)c1,val,8,1,1,391010
pos,POS-C019473,COc1cccc(Cn2cccc(NC(=O)C3CC=CC3)c2=O)n1,val,5,1,1,213613
pos,POS-C019481,COc1cccc(N2CC(=O)N(NC(=O)CSc3ccccc3)CC2=O)c1,val,5,1,1,249635
pos,POS-C019483,COc1cccc(N2CC(C(=O)NCc3cc(-c4ccco4)n(C)n3)CC2=O)c1,val,5,1,1,313951
pos,POS-C019484,COc1cccc(N2CC(C(=O)Nc3cccc(C(=O)O)c3)CC2=O)c1,val,5,1,1,246733
pos,POS-C019487,COc1cccc(N2CC(NC(=O)c3cccc(C(N)=O)c3)CC2=O)c1,val,5,1,1,533787
pos,POS-C019489,COc1cccc(N2CCCC(Nc3ncnc4c3cnn4C)C2)c1,val,8,1,1,226235
pos,POS-C019495,COc1cccc(N2CCN(C(=O)c3cn(-c4ccc(C)cc4)nn3)CC2)c1,val,8,1,1,542497
pos,POS-C019498,COc1cccc(N2CCN(CC3CCS(=O)(=O)C3)CC2)c1,val,5,1,1,464476
pos,POS-C019499,COc1cccc(N2CCN(Cc3csc(C4CC4)n3)CC2)c1,val,9,1,1,228860
pos,POS-C019500,COc1cccc(N2CCN(S(=O)(=O)CCCOc3ccc4c(c3)OCO4)CC2)c1,val,8,1,1,321834
pos,POS-C019502,COc1cccc(N2CCN(S(=O)(=O)c3cc(-c4cc(C(F)(F)F)on4)cs3)CC2)c1,val,5,1,1,245249
pos,POS-C019504,COc1cccc(N2CCN(c3cc(SCC(=O)NCC4CCCO4)ncn3)CC2)c1,val,7,1,1,344718
pos,POS-C019512,COc1cccc(N=c2oc3cc(O)ccc3cc2-c2nc3ccccc3[nH]2)c1,val,4,1,1,347941
pos,POS-C019516,COc1cccc(NC(=O)C2CCN(c3nc4ccc(-c5cncnc5)nc4s3)CC2)c1,val,5,1,1,351560
pos,POS-C019517,COc1cccc(NC(=O)C2CCN(c3nnc4c(Cl)cccn34)CC2)c1,val,5,1,1,479401
pos,POS-C019524,COc1cccc(NC(=O)N2CCC(Oc3cnc4ccccc4n3)C2)c1OC,val,8,1,1,313964
pos,POS-C019548,COc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)c1,val,3,1,1,159743
pos,POS-C019552,COc1cccc(NCc2n[nH]c(=S)n2C2CCCCC2)c1,val,8,1,1,149667
pos,POS-C019553,COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,val,16,1,2,472247
pos,POS-C019555,COc1cccc(Nc2cc(C(=O)N3CCSCC3)nc3ccc(C)cc23)c1,val,8,1,1,336052
pos,POS-C019560,COc1cccc(Nc2nc(Nc3cccc(C)c3)nc(N3CCCC3)n2)c1,val,6,1,1,487863
pos,POS-C019571,COc1cccc(OC)c1C(=O)NC(=S)Nc1ccc(Br)cn1,val,5,1,1,86639
pos,POS-C019572,COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,val,5,1,1,482004
pos,POS-C019578,COc1cccc(OC)c1C(=O)NCc1cccnc1N1CCC(C(N)=O)CC1,val,8,1,1,322134
pos,POS-C019583,COc1cccc(OC)c1C(=O)Nc1nnc(-c2ccccc2C)s1,val,8,1,1,207560
pos,POS-C019616,COc1cccc([C@H](O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,val,8,1,1,343006
pos,POS-C019619,COc1cccc2c(=O)cc(-c3ccc4c(c3)OCO4)n(C)c12,val,6,1,1,527695
pos,POS-C019650,COc1cccc2c1CN(C(=O)C(C)n1ccc(C(F)(F)F)n1)CC2,val,8,1,1,170802
pos,POS-C019651,COc1cccc2c1CN(C(=O)NC1CCN(CC(=O)N(C)C)CC1)C2,val,8,1,1,271429
pos,POS-C019668,COc1cccc2cc(C(=O)N3CCCC(Oc4ncc(Cl)cn4)C3)oc12,val,5,1,1,478352
pos,POS-C019675,COc1cccc2cc(C(=O)NCC(C)(O)Cc3ccco3)oc12,val,5,1,1,215840
pos,POS-C019678,COc1cccc2cc(C(=O)NCC3(N4CCOCC4)CCSCC3)oc12,val,8,1,1,296706
pos,POS-C019707,COc1ccccc1-c1c(C)nn2c(-n3ccnc3)cc(C)nc12,val,8,1,1,528858
pos,POS-C019733,COc1ccccc1-c1ccc(N2CC(N(C)Cc3nnc(C(F)(F)F)o3)C2)nn1,val,8,1,1,248626
pos,POS-C019738,COc1ccccc1-c1ccc(SCC(=O)N2CCN(c3ccccc3)CC2)nn1,val,3,1,1,353738
pos,POS-C019741,COc1ccccc1-c1cn(Cc2nnnn2C)nn1,val,5,1,1,25713
pos,POS-C019743,COc1ccccc1-c1coc2cc(OC(C)=O)ccc2c1=O,val,16,1,1,201086
pos,POS-C019744,COc1ccccc1-c1csc(C2CCN(C(=O)c3cn4ccccc4n3)CC2)n1,val,8,1,1,351182
pos,POS-C019755,COc1ccccc1-c1nc(SC)n[nH]1,val,16,1,1,1578
pos,POS-C019756,COc1ccccc1-c1nc(SCC(=O)Nc2ccccc2C)c2c(=O)n(C)c(=O)n(C)c2n1,val,5,1,1,364987
pos,POS-C019788,COc1ccccc1-n1nnc(C(=O)N2CC=C(c3ccccc3)CC2)c1-c1ccccn1,val,8,1,1,383922
pos,POS-C019791,COc1ccccc1-n1nnnc1SCC(=O)NC(C)(C)C,val,8,1,1,74160
pos,POS-C019797,COc1ccccc1C(=O)N1CC2CCCC2(COc2ncc(F)cn2)C1,val,5,1,1,539219
pos,POS-C019801,COc1ccccc1C(=O)N1CCCC(COc2cc(C#N)ccn2)C1,val,8,1,1,482787
pos,POS-C019806,COc1ccccc1C(=O)N1CCOCC1CC(=O)O,val,5,1,1,70533
pos,POS-C019808,COc1ccccc1C(=O)NC(=S)N1CCCc2ccccc21,val,8,1,1,210078
pos,POS-C019811,COc1ccccc1C(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,val,5,1,1,374224
pos,POS-C019817,COc1ccccc1C(=O)NCC(c1ccc(F)cc1)N1CCN(C)CC1,val,5,1,1,321429
pos,POS-C019819,COc1ccccc1C(=O)NCC1(c2ccsc2)CCCC1,val,8,1,1,222713
pos,POS-C019851,COc1ccccc1C(CNS(=O)(=O)c1ccc2c(c1)OCO2)N1CCCCC1,val,8,1,1,321818
pos,POS-C019854,COc1ccccc1C(NC(=O)N1CCN(C2CC2)C(=O)C1)c1ccccc1,val,5,1,1,339460
pos,POS-C019856,COc1ccccc1C(O)Cn1cc(C(=O)NCC2CC2)nn1,val,16,1,1,143684
pos,POS-C019868,COc1ccccc1C1(CNC(=O)C2CN(C)C(=O)c3ccccc32)CC1,val,8,1,1,337543
pos,POS-C019869,COc1ccccc1C1(CNC(=O)N2CCC(n3cc(Cl)cn3)C2)CC1,val,8,1,1,261297
pos,POS-C019888,COc1ccccc1CC(=O)N1CCCC(COc2cccc(C)n2)C1,val,8,1,1,321718
pos,POS-C019889,COc1ccccc1CC(=O)N1CCCN(c2ccc3nnc(-c4cccnc4)n3n2)CC1,val,5,1,1,366827
pos,POS-C019892,COc1ccccc1CC(=O)N1CCc2c(nc3cc(-c4ccccc4Cl)[nH]n3c2=O)C1,val,8,1,1,548598
pos,POS-C019902,COc1ccccc1CC1CCCN1C(=O)C1CCN(C)C(=O)C1,val,8,1,1,268338
pos,POS-C019907,COc1ccccc1CCC(=O)N1CCn2c(C)nnc2C1,val,8,1,1,519519
pos,POS-C019908,COc1ccccc1CCC(=O)NCc1nnc2n1CCOCC2,val,8,1,1,188480
pos,POS-C019922,COc1ccccc1CCNc1cc(-n2cc(C)cn2)ncn1,val,8,1,1,177050
pos,POS-C019925,COc1ccccc1CN(CC1CCCO1)C(=O)c1c2c(nn1C)CCCC2,val,8,1,1,344286
pos,POS-C019933,COc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2cn(C(C)C)cn2)CC1,val,8,1,1,299511
pos,POS-C019936,COc1ccccc1CNC(=O)CSc1nc(=O)n(Cc2ccccn2)c2c1CCC2,val,5,1,1,353812
pos,POS-C019943,COc1ccccc1CNC(=O)c1cc(=O)c(OC)cn1C,val,8,1,1,517872
pos,POS-C019951,COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,val,8,1,1,278358
pos,POS-C019972,COc1ccccc1N1CCC(NC(=O)C(C2CC2)C2CC2)C1,val,8,1,1,536094
pos,POS-C019974,COc1ccccc1N1CCC(NC(=O)Cc2ccccc2F)CC1,val,8,1,1,288997
pos,POS-C019987,COc1ccccc1N1CCN(C(=O)Cc2csc(Nc3ccccc3)n2)CC1,val,8,1,1,338091
pos,POS-C019991,COc1ccccc1N1CCN(C(=O)c2c[nH]c3c(c(C)nn3-c3ccccc3)c2=O)CC1,val,8,1,1,376829
pos,POS-C019996,COc1ccccc1N1CCN(C(=O)c2nc(C(C)C)oc2C)CC1,val,8,1,1,267193
pos,POS-C019999,COc1ccccc1N1CCN(C(C(=O)O)C2CC2)CC1,val,5,1,1,148247
pos,POS-C020017,COc1ccccc1N1CCN(c2cc(SCC(=O)NC(C)CCc3ccccc3)ncn2)CC1,val,7,1,1,552461
pos,POS-C020021,COc1ccccc1N1CCN(c2cnc3ccccc3n2)CC1,val,8,1,1,253789
pos,POS-C020031,COc1ccccc1NC(=O)C(C)n1cnc2ccccc2c1=O,val,8,1,1,207410
pos,POS-C020032,COc1ccccc1NC(=O)C1C(C)N=C2N=CNN2C1c1cccs1,val,8,1,1,473977
pos,POS-C020035,COc1ccccc1NC(=O)CC1SC(=Nc2ccccc2)N(c2ccccc2)C1=O,val,8,1,1,363067
pos,POS-C020036,COc1ccccc1NC(=O)CC1Sc2ccccc2NC1=O,val,5,1,1,466654
pos,POS-C020040,COc1ccccc1NC(=O)CSc1nccnc1N1CCC(Cc2ccccc2)CC1,val,5,1,1,378886
pos,POS-C020043,COc1ccccc1NC(=O)Cn1cc(-c2ccccc2)nn1,val,8,1,1,467019
pos,POS-C020044,COc1ccccc1NC(=O)Cn1cnc2scc(-c3cccs3)c2c1=O,val,5,1,1,240343
pos,POS-C020046,COc1ccccc1NC(=O)Cn1nnc(-c2ccccc2F)n1,val,5,1,1,120844
pos,POS-C020052,COc1ccccc1NC(=O)NCCc1ccc2c(c1)CCCN2C,val,8,1,1,295043
pos,POS-C020056,COc1ccccc1NC(=O)c1ccc(Cn2nnc3ccccc32)cc1,val,8,1,1,305686
pos,POS-C020060,COc1ccccc1NC(=O)c1cnc2ccc(C)cn2c1=O,val,5,1,1,466137
pos,POS-C020061,COc1ccccc1NC(=S)NNC(=O)c1ccccc1,val,5,1,1,90646
pos,POS-C020063,COc1ccccc1NC1C=CC(=O)C1Nc1ccccc1OC,val,5,1,1,252648
pos,POS-C020084,COc1ccccc1OCC(=O)NCc1ccc(-c2ccco2)o1,val,5,1,1,208507
pos,POS-C020092,COc1ccccc1OCCCn1c(=O)oc2ccc(C)cc21,val,5,1,1,215670
pos,POS-C020093,COc1ccccc1OCCN(C)C(=O)c1cc(=O)[nH]c2ccccc12,val,8,1,1,282603
pos,POS-C020099,COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O,val,5,1,1,525657
pos,POS-C020103,COc1ccccc1OCc1ccc(C(=O)NCC2CCCN(C)C2)o1,val,7,1,1,296651
pos,POS-C020105,COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1Cl,val,13,1,1,80952
pos,POS-C020114,COc1ccccc1S(=O)(=O)N(C)Cc1cnn(C)c1C,val,8,1,1,73707
pos,POS-C020122,COc1ccccc1S(=O)(=O)NCCC(C)N,val,5,1,1,18462
pos,POS-C020123,COc1ccccc1S(=O)(=O)N[C@@H]1Cc2ccccc2[C@H]1N,val,5,1,1,134914
pos,POS-C020129,COc1cccnc1N(C)C(=O)c1cc(C(C)C)nn1C,val,8,1,1,459654
pos,POS-C020130,COc1ccn(C)c(=O)c1C#N,val,8,1,1,438284
pos,POS-C020131,COc1ccn2c(C(=O)Nc3ccc(NC(=O)c4cc5ccccn5n4)cc3C)cnc2c1,val,7,1,1,362603
pos,POS-C020139,COc1ccnc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)n1,val,8,1,1,51643
pos,POS-C020140,COc1ccnc(N2CC(O)(c3cnnn3C)C2)n1,val,5,1,1,16116
pos,POS-C020141,COc1ccnc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n1,val,8,1,1,509394
pos,POS-C020143,COc1ccnc(N2CC3CN(c4ccc(C#N)cn4)CC3C2)n1,val,4,1,1,173286
pos,POS-C020147,COc1ccnc(N2CCN(C(=O)c3c(C)noc3C(C)C)CC2)c1,val,8,1,1,231619
pos,POS-C020166,COc1ccsc1C(=O)N1CCN(CC2CCCCN2C)CC1,val,8,1,1,526840
pos,POS-C020179,COc1cn(CC(=O)NCc2nc3ccccc3n2C)c(C)cc1=O,val,8,1,1,219180
pos,POS-C020183,COc1cn(CC(=O)Nc2cccc(C(F)(F)F)c2)c(CO)cc1=O,val,8,1,1,123213
pos,POS-C020186,COc1cn(CC(=O)Nc2nc3c(s2)CCC3)c(C)cc1=O,val,5,1,1,96808
pos,POS-C020189,COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OC[C@@H]5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1,val,5,1,1,499543
pos,POS-C020196,COc1cnc(N2CCC(COc3ccc(C4CC4)nn3)C2)nc1,val,8,1,1,184701
pos,POS-C020200,COc1cnc(OC2CCN(C(=O)C3CC4C=CC3C4)CC2)nc1,val,16,1,1,228237
pos,POS-C020210,COc1cnc(OC2CCN(CCn3cc(C)cn3)CC2)nc1,val,8,1,1,151575
pos,POS-C020211,COc1cnc(OC2CCN(Cc3ccc(C)o3)CC2)nc1,val,5,1,1,145653
pos,POS-C020217,COc1cnc(OC2CCN(c3ncnc4nc[nH]c34)CC2)nc1,val,8,1,1,97653
pos,POS-C020227,COc1cncc(OC2CCCN(C(=O)c3c(C)nn(C)c3C)C2)n1,val,8,1,1,191462
pos,POS-C020229,COc1cncc(OC2CCCN(C(=O)c3cc4n(n3)CCCO4)C2)n1,val,5,1,1,184864
pos,POS-C020231,COc1cncc(S(=O)(=O)NCC2(C(=O)O)CCOCC2)c1,val,8,1,1,508250
pos,POS-C020245,COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CN(C)C)cc1,val,5,1,1,354824
pos,POS-C020246,COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O,val,8,1,1,62085
pos,POS-C020248,COc1nc(C(=O)O)cc2ccccc12,val,8,1,1,21128
pos,POS-C020252,COc1nc(C)cc(N2CCC(c3nncn3C)CC2)n1,val,8,1,1,76088
pos,POS-C020253,COc1nc(C)ccc1C(=O)N1CCC(n2ccnc2)CC1,val,8,1,1,519173
pos,POS-C020260,COc1nc(CNC(=O)c2ccoc2)nc(N2CCOCC2)n1,val,8,1,1,454560
pos,POS-C020265,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,val,5,1,1,16736
pos,POS-C020273,COc1nc(OC)nc(N2CC(Cn3cc(Cl)cn3)C2)n1,val,8,1,1,27483
pos,POS-C020274,COc1nc(OC)nc(N2CC(N3CC4CCCC4C3)C2)n1,val,16,1,1,112926
pos,POS-C020276,COc1nc(OC)nc(N2CCN(Cc3ccccc3)C(=O)C2)n1,val,8,1,1,140292
pos,POS-C020281,COc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)NCCc1c[nH]c2ccccc12,val,8,1,1,398618
pos,POS-C020283,COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12,val,32,1,2,498524
pos,POS-C020287,COc1ncc(-c2ccc3nccc(C#CCN4CCN(S(C)(=O)=O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,val,8,1,1,401943
pos,POS-C020290,COc1ncc(C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl,val,8,1,1,208754
pos,POS-C020291,COc1ncc(C(=O)N2CCN(c3ccccc3F)CC2)cn1,val,5,1,1,130603
pos,POS-C020299,COc1ncc(Cl)c(N2CCOC(c3ccc(OC(F)F)cc3)C2)n1,val,8,1,1,125408
pos,POS-C020300,COc1ncc(Cl)c(NCC2(O)CCCCC2)n1,val,8,1,1,31151
pos,POS-C020316,COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1,val,8,1,1,252012
pos,POS-C020325,COc1nccc(NC(=O)N2CCNC(=O)C2)n1,val,8,1,1,3414
pos,POS-C020326,COc1nccc(NC(=O)NC2CCOC(C)(C)C2)n1,val,8,1,1,51590
pos,POS-C020331,COc1ncccc1C(=O)N1CCN(C(=O)CC2CCCCC2)CC1,val,8,1,1,536346
pos,POS-C020336,COc1ncccc1C(=O)NCc1cncc(-c2ccsc2)c1,val,8,1,1,162239
pos,POS-C020341,COc1ncccc1CN(C)C(=O)c1cc(-c2cccs2)[nH]n1,val,5,1,1,128133
pos,POS-C020349,COc1ncccc1CNC(=O)Nc1cnc2c(c1)c(C)nn2C,val,5,1,1,136122
pos,POS-C020350,COc1ncccc1CNc1ncnc(-c2ccccc2)c1F,val,8,1,1,162031
pos,POS-C020354,COc1ncccc1NC(=O)CC(c1ccccc1)n1cccc1,val,5,1,1,249232
pos,POS-C020363,COc1nccnc1N1CCC(COc2ncccc2C)CC1,val,5,1,1,188056
pos,POS-C020365,COc1nccnc1N1CCCC(COc2ccnc(C)c2)C1,val,8,1,1,187974
pos,POS-C020368,COc1nccnc1NC1CCN(C(=O)CNC(C)=O)CC1,val,8,1,1,77353
pos,POS-C020370,COc1nccnc1NC1CCN(C(=O)c2cnccn2)CC1,val,8,1,1,514006
pos,POS-C020373,COc1nccnc1NS(=O)(=O)c1cccc(Cl)c1Cl,val,5,1,1,20442
pos,POS-C020383,COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,val,13,1,1,505720
pos,POS-C020403,COc1nn(C)cc1C(=O)NCC1(O)CSCCSC1,val,5,1,1,450679
pos,POS-C020404,COc1nn(C)cc1C(=O)NCC1(OC)CCN(S(C)(=O)=O)CC1,val,8,1,1,79510
pos,POS-C020406,COc1nn(C)cc1C(=O)NCCc1ccc(C(C)=O)s1,val,9,1,1,69275
pos,POS-C020411,COc1nn(C)cc1CNC(=O)NC(C)c1cccc2ccccc12,val,5,1,1,259903
pos,POS-C020414,COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12,val,5,1,1,381569
pos,POS-C020415,COc1nonc1NC(=O)CSc1nc2ccccc2[nH]1,val,5,1,1,505322
pos,POS-C020422,CP(=O)(O)CCC(N)C(=O)O,val,4,1,1,426981
pos,POS-C020431,CS(=O)(=O)C1CCN(C(=O)C2(c3ccccc3)CCOCC2)C1,val,5,1,1,526297
pos,POS-C020432,CS(=O)(=O)C1CCN(C(=O)C2(c3cccs3)CCCCC2)C1,val,5,1,1,520890
pos,POS-C020443,CS(=O)(=O)C1CCN(C(=O)c2ccnc(C3CC3)c2)C1,val,8,1,1,510582
pos,POS-C020444,CS(=O)(=O)C1CCN(C(=O)c2cnc3ccccc3n2)CC1,val,5,1,1,96825
pos,POS-C020463,CS(=O)(=O)CCNS(=O)(=O)c1ccc(N2C(=O)CCC2=O)nc1,val,10,1,1,27959
pos,POS-C020466,CS(=O)(=O)Cc1c(C(=O)N2CCC(N3CCCC3)C2)oc2ccccc12,val,8,1,1,535645
pos,POS-C020474,CS(=O)(=O)N(Cc1ccc(C(=O)NCc2ccccc2Cl)cc1)c1ccccc1,val,5,1,1,332330
pos,POS-C020485,CS(=O)(=O)N1CCC(CNC(=O)NCc2ccccc2)CC1,val,5,1,1,112534
pos,POS-C020488,CS(=O)(=O)N1CCC(CNc2ncnc3ccccc23)C1,val,8,1,1,72105
pos,POS-C020492,CS(=O)(=O)N1CCC(c2ncc(C(=O)O)s2)CC1,val,5,1,1,4531
pos,POS-C020502,CS(=O)(=O)N1CCCCC1C(=O)N1CCC(F)(c2ccccc2)C1,val,8,1,1,189669
pos,POS-C020504,CS(=O)(=O)N1CCCN(C(=O)c2ccccc2F)CC1,val,13,1,1,46760
pos,POS-C020505,CS(=O)(=O)N1CCCN(C(C(=O)O)c2ccc(F)cc2)CC1,val,8,1,1,73275
pos,POS-C020523,CS(=O)(=O)N1CCc2ccccc2C1CC(=O)O,val,2,1,1,28661
pos,POS-C020529,CS(=O)(=O)NCC1CCCCN1C(=O)C1CSC2(c3ccc(F)cc3)CCC(=O)N12,val,8,1,1,296321
pos,POS-C020566,CS(=O)(=O)c1ccc(Br)c(C(=O)Nc2ccc3c(c2)C(=O)NC3)c1,val,5,1,1,118350
pos,POS-C020580,CS(=O)(=O)c1ccc(N2CCCC(Cn3ccnn3)C2)nc1,val,5,1,1,73996
pos,POS-C020584,CS(=O)(=O)c1ccc(NC(=O)NC2CCOCC2)cn1,val,5,1,1,30538
pos,POS-C020593,CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(Cn4cc(Cl)cn4)c3)sc2c1,val,5,1,1,239974
pos,POS-C020595,CS(=O)(=O)c1cccc(C(=O)N(CCCn2ccnc2)c2nc3ccccc3s2)c1,val,5,1,1,309132
pos,POS-C020599,CS(=O)(=O)c1cccc(C[C@@H](N)C(=O)OCc2ccccc2)c1,val,5,1,1,178120
pos,POS-C020605,CS(=O)(=O)c1cccc2sc(NCCN3CCOCC3)nc12,val,8,1,1,73803
pos,POS-C020621,CSC(=Nc1ccc(C)cc1)Nc1ccc(C)cc1,val,13,1,1,462583
pos,POS-C020622,CSC1(C(=O)Nc2ccc3oc(C(F)(F)F)cc(=O)c3c2)CC1,val,5,1,1,512156
pos,POS-C020626,CSC1=NCCN1Cc1ccccc1,val,16,1,1,504578
pos,POS-C020633,CSCC(C)NC(=O)N[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1,val,5,1,1,105399
pos,POS-C020635,CSCC1CCC(NC(=O)c2ncccc2S(C)(=O)=O)CC1,val,5,1,1,460221
pos,POS-C020644,CSCCC(C(=O)Nc1n[nH]c(C2CCC2)n1)n1cccc1,val,8,1,1,109250
pos,POS-C020647,CSCCC(N)C(=O)O,val,5,1,1,426860
pos,POS-C020648,CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,val,8,1,1,463982
pos,POS-C020651,CSCCC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,val,8,1,1,285506
pos,POS-C020652,CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,val,8,1,1,526637
pos,POS-C020657,CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1,val,5,1,1,180126
pos,POS-C020662,CSCCNC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C,val,5,1,1,524892
pos,POS-C020664,CSCCNc1nc(-c2cccnc2)cs1,val,8,1,1,447979
pos,POS-C020688,CSCC[C@H](NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)O,val,5,1,1,265697
pos,POS-C020691,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,val,5,1,1,382735
pos,POS-C020708,CSCc1cccc(CNC(=O)N[C@H]2CCO[C@H]2c2nc(C)no2)c1,val,5,1,1,188726
pos,POS-C020712,CSCc1nnc2sc(CCCc3ccccc3)nn12,val,8,1,1,67426
pos,POS-C020717,CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1,val,5,1,1,493174
pos,POS-C020728,CSc1ccc(CNC(=O)C2CCCN(C(=O)c3ccccc3Cl)C2)cc1,val,5,1,1,487248
pos,POS-C020729,CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4cc(C)ccc4C)CC3)n2)cc1,val,8,1,1,496055
pos,POS-C020739,CSc1ccc(Sc2ccc(F)cc2CN(C)C)cc1,val,8,1,1,134383
pos,POS-C020746,CSc1cccc(NC(=O)CN2CCc3ccc(O)cc3CC2)c1,val,5,1,1,534714
pos,POS-C020763,CSc1ccccc1NC(=O)CN(C)c1nc2ccccc2s1,val,8,1,1,168597
pos,POS-C020765,CSc1ccccc1NC(=O)c1cc2c(nn1)CCOC2,val,13,1,2,90551
pos,POS-C020774,CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,val,10,1,2,449072
pos,POS-C020789,CSc1nc(C)cc(N(C)C2CN(c3nccnc3C#N)C2)n1,val,8,1,1,97672
pos,POS-C020793,CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1,val,8,1,1,463484
pos,POS-C020797,CSc1nc(C)cc(N2CCOC(C(=O)NC3CC3)C2)n1,val,7,1,1,75798
pos,POS-C020807,CSc1nc(NCC2CCCO2)c(C#N)c(-c2ccc(C)cc2)n1,val,6,1,1,219364
pos,POS-C020812,CSc1nc(Oc2cc(C)cc(C(C)C)c2)cc(-n2[nH]c(=O)c3ccccc3c2=O)n1,val,8,1,1,351253
pos,POS-C020817,CSc1nc2c(c(N3CCN(c4ccn5nccc5n4)CC3)n1)CCC2,val,5,1,1,222583
pos,POS-C020826,CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccccc1,val,5,1,1,88158
pos,POS-C020835,CSc1ncc(Br)c(NCC2CCCO2)n1,val,5,1,1,4231
pos,POS-C020842,CSc1ncc(C)c(N2CCN(c3ccc(F)cc3)CC2)n1,val,8,1,1,137564
pos,POS-C020843,CSc1ncc(C)c(Nc2ccc(S(C)(=O)=O)cc2)n1,val,6,1,1,451721
pos,POS-C020856,CSc1nccc(N2CCOC(C(=O)N3CCCCC3)C2)n1,val,5,1,1,111057
pos,POS-C020878,CSc1nnc(NC(=O)CSc2nc(C)cc(C)n2)s1,val,5,1,1,504505
pos,POS-C020879,CSc1nnc(NC(=O)CSc2nc(C)cs2)s1,val,5,1,1,439712
pos,POS-C020883,CSc1nncc(-c2cc3c(c(SC)n2)CCCCC3)n1,val,5,1,1,101288
pos,POS-C020891,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,val,5,1,1,409493
pos,POS-C020892,C[C@@H](C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1,val,29,1,1,365141
pos,POS-C020896,C[C@@H](C(=O)O)N1Cc2ccccc2C1=O,val,5,1,1,12075
pos,POS-C020923,C[C@@H](NC(=O)N1CCc2nccnc2C1)c1cccc(Cl)c1,val,5,1,1,129733
pos,POS-C020924,C[C@@H](NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,val,16,1,2,548774
pos,POS-C020930,C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,val,5,1,1,354594
pos,POS-C020938,C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,val,31,1,1,489707
pos,POS-C020939,C[C@@H](NCCc1ccc(O)cc1)[C@@H](O)c1ccc(O)cc1,val,16,1,1,185430
pos,POS-C020941,C[C@@H](N[C@H](C)c1cccc2ccccc12)c1ccccc1,val,5,1,1,284740
pos,POS-C020958,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,val,10,1,1,113964
pos,POS-C020962,C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,val,16,1,1,550384
pos,POS-C020983,C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F,val,16,1,1,120546
pos,POS-C020984,C[C@@H]1C(=O)N(c2ccc3c(c2)NC(=O)CC3)C(=O)N1C,val,5,1,1,454143
pos,POS-C020994,C[C@@H]1CCC2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)CN(CCO)C3=O,val,8,1,1,382249
pos,POS-C021009,C[C@@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12,val,8,1,1,50537
pos,POS-C021010,C[C@@H]1CCNC[C@H]1N(C)c1ncnc2[nH]ccc12,val,5,1,1,50532
pos,POS-C021011,C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,val,29,1,1,279422
pos,POS-C021021,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,val,5,1,1,422297
pos,POS-C021022,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](C)[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,5,1,1,422655
pos,POS-C021025,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]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,5,1,1,422239
pos,POS-C021026,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,8,1,1,422691
pos,POS-C021042,C[C@@H]1CN(C(=O)NCC2CCOC3(CCC3)C2)C[C@H](C)N1CCO,val,5,1,1,238292
pos,POS-C021043,C[C@@H]1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(=O)NO)c4n3)cc2)CCO1,val,5,1,1,400775
pos,POS-C021044,C[C@@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@H](C)C1(O)c1ccccc1,val,8,1,1,400190
pos,POS-C021056,C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1,val,8,1,1,258219
pos,POS-C021061,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,val,4,1,1,333879
pos,POS-C021063,C[C@@H]1CNC[C@H]1c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1,val,13,1,1,109096
pos,POS-C021066,C[C@@H]1COCCN1C1=CC(=O)N2CC[C@@H](C(F)(F)F)N=C2N1,val,13,1,1,46712
pos,POS-C021083,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)CO,val,10,1,1,490930
pos,POS-C021085,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@H]1C(=O)CO,val,10,1,1,344208
pos,POS-C021088,C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,val,8,1,1,277313
pos,POS-C021094,C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1,val,15,1,1,48369
pos,POS-C021102,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H](O)[C@H]1O,val,5,1,1,406373
pos,POS-C021107,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@](C)(CO)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[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,val,8,1,1,500614
pos,POS-C021112,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,5,1,1,554739
pos,POS-C021114,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,val,5,1,1,418984
pos,POS-C021118,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,val,8,1,1,410893
pos,POS-C021125,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)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,val,8,1,1,554752
pos,POS-C021126,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,val,5,1,1,393683
pos,POS-C021127,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,8,1,1,412883
pos,POS-C021148,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,val,5,1,1,406808
pos,POS-C021149,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,val,4,1,1,555821
pos,POS-C021152,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)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H]8O)[C@@](C)(CO)C7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,val,8,1,1,500573
pos,POS-C021158,C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[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(CO)[C@@H](O)C[C@]45C)[C@]3(C)CO)O[C@@H]2CO[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,8,1,1,556748
pos,POS-C021166,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@@](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]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@H]1O,val,8,1,1,425584
pos,POS-C021175,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O)C[C@]65C)[C@]3(C)CO)O[C@H](CO)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[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,8,1,1,425978
pos,POS-C021176,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CC[C@@]4(C)C(CC[C@]5(C)C4C=C[C@]46OC[C@@]7(CCC(C)(C)C[C@H]74)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C[C@]65C)[C@]3(C)CO)O[C@H](CO)[C@@H](O)[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,8,1,1,425970
pos,POS-C021186,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[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,7,1,1,500501
pos,POS-C021189,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3CO[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CC[C@](C)(CO)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,5,1,1,425744
pos,POS-C021193,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,val,8,1,1,423712
pos,POS-C021194,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)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,val,8,1,1,423397
pos,POS-C021200,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,val,5,1,1,393439
pos,POS-C021203,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,val,5,1,1,393662
pos,POS-C021205,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,val,5,1,1,552230
pos,POS-C021210,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,val,5,1,1,394920
pos,POS-C021215,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,val,8,1,1,397791
pos,POS-C021224,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,val,5,1,1,415810
pos,POS-C021242,C[C@@H]1[C@@H](O)CN1C(c1ccccc1)c1ccccc1,val,8,1,1,524240
pos,POS-C021254,C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,val,5,1,1,4996
pos,POS-C021257,C[C@@]1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(N)=N1,val,8,1,1,87359
pos,POS-C021261,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)c2ccccc2)[C@@H](O)[C@H](O)[C@H]1O,val,5,1,1,406023
pos,POS-C021270,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,val,5,1,1,390008
pos,POS-C021273,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,val,8,1,1,390161
pos,POS-C021275,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,val,5,1,1,390417
pos,POS-C021282,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,8,1,1,498852
pos,POS-C021286,C[C@H](CC[C@@H](O[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,val,8,1,1,556266
pos,POS-C021289,C[C@H](CC[C@@H](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)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]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H](O)[C@H](O)[C@H]5O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,val,8,1,1,426043
pos,POS-C021302,C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O,val,13,1,1,545266
pos,POS-C021321,C[C@H](NC(=O)C1CCN(C)C(=O)C1)c1nc2ccccc2[nH]1,val,8,1,1,519280
pos,POS-C021325,C[C@H](NC(=O)CCc1nc2ccccc2c(=O)[nH]1)c1ccccc1,val,8,1,1,249120
pos,POS-C021330,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@@H]1C(=O)N(C)c2ccccc2-c2ccccc21,val,5,1,1,550873
pos,POS-C021331,C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1,val,5,1,1,547315
pos,POS-C021332,C[C@H](NC(=O)N1CC2CCC1C2)C(=O)O,val,8,1,1,5184
pos,POS-C021336,C[C@H](NC(=O)NCc1ccccc1-n1ccnc1)c1ccccc1,val,8,1,1,253526
pos,POS-C021344,C[C@H](NC(=O)[C@H]1CNC[C@@H]1c1ccc(C(F)(F)F)cc1)c1ccc(N(C)C)cc1,val,5,1,1,340588
pos,POS-C021349,C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1,val,5,1,1,328490
pos,POS-C021350,C[C@H](NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,val,5,1,1,354599
pos,POS-C021354,C[C@H](NC(=O)c1sccc1OCc1ccc(Cl)cc1)c1ccccc1,val,5,1,1,277277
pos,POS-C021362,C[C@H](N[C@H]1CN2CCC1CC2)c1ccccc1,val,8,1,1,110015
pos,POS-C021369,C[C@H](Nc1ncnc2nc[nH]c12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1,val,8,1,1,303597
pos,POS-C021372,C[C@H](O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)[C@H](C)O,val,5,1,1,526365
pos,POS-C021379,C[C@H](ONC(=O)C1CC(=O)N(C2CC2)C1)c1ccncc1,val,5,1,1,103162
pos,POS-C021380,C[C@H](Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,val,10,1,1,312092
pos,POS-C021393,C[C@H]1CCN(Cc2ccccc2)C[C@H]1N(C)c1nc(Cl)nc2[nH]ccc12,val,8,1,1,291735
pos,POS-C021396,C[C@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12,val,8,1,1,50545
pos,POS-C021402,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,val,8,1,1,413527
pos,POS-C021408,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3C4CC[C@H]5C[C@@H](O)[C@H](O)C[C@]5(C)C4=CC(=O)[C@]3(C)[C@H]1[C@@H]2C,val,5,1,1,396543
pos,POS-C021410,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[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)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,val,5,1,1,422758
pos,POS-C021411,C[C@H]1CC[C@@]2(OC1)O[C@H]1CC3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[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](O)[C@H]6O)CC[C@]5(C)C4CC[C@]3(C)[C@H]1[C@@H]2C,val,5,1,1,425148
pos,POS-C021433,C[C@H]1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1,val,5,1,1,522543
pos,POS-C021434,C[C@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1,val,8,1,1,226905
pos,POS-C021441,C[C@H]1C[C@@H](C(F)F)n2ncc(C(=O)N3CCO[C@H]4CCC[C@H]43)c2N1,val,8,1,1,147887
pos,POS-C021445,C[C@H]1C[C@H](NC(=O)NCC2(c3ccccc3)CCOCC2)c2ccsc2S1(=O)=O,val,5,1,1,321808
pos,POS-C021449,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)CO,val,13,1,1,490925
pos,POS-C021455,C[C@H]1Cc2c(C(=O)N3CCC(n4nnc5c4CCCC5)CC3)n[nH]c2[C@@H](C)O1,val,5,1,1,299606
pos,POS-C021460,C[C@H]1Cc2c(C(=O)NCCOc3ncccc3C(F)(F)F)n[nH]c2[C@@H](C)O1,val,5,1,1,174560
pos,POS-C021472,C[C@H]1O[C@@H](O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@@]2(C)CO)[C@H](O)[C@@H](O)[C@H]1O,val,5,1,1,416743
pos,POS-C021474,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=CC3=C5CC(C)(C)CC[C@]5(CO)[C@@H](O)C[C@]34C)[C@]2(C)CO)[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](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,val,8,1,1,424044
pos,POS-C021477,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@H](O)C[C@]54C)[C@]2(C)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,val,5,1,1,421196
pos,POS-C021478,C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C)[C@H]4C=C[C@]56OC[C@@]7(CCC(C)(C)C[C@H]75)[C@@H](O)C[C@@]6(C)[C@]4(C)CC[C@H]3C2(C)C)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,val,1,1,1,421168
pos,POS-C021480,C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@@H]1O,val,5,1,1,3404
pos,POS-C021485,C[C@H]1[C@@H](c2ccccc2)CC(=O)N1CC(N)=O,val,5,1,1,45442
pos,POS-C021487,C[C@H]1[C@H](C)CC[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(=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]12,val,8,1,1,424186
pos,POS-C021508,C[C@]1(O)CCN(c2nc(N3C[C@H](O)[C@@H](O)C3)cc(C(F)(F)F)c2C#N)C1,val,8,1,1,137414
pos,POS-C021521,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,val,4,1,1,326197
pos,POS-C021525,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)CCC1CCCC1,val,10,1,1,553653
pos,POS-C021538,C[C@]12CC[C@H](O)C[C@@]1(O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O,val,5,1,1,548347
pos,POS-C021541,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,val,6,1,1,371573
pos,POS-C021542,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,val,8,1,1,372202
pos,POS-C021546,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2[C@H](O)C[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O,val,4,1,1,372257
pos,POS-C021547,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCC1CCCC1,val,8,1,1,497145
pos,POS-C021550,C[C@]12C[C@@H](O)[C@@H]3C[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@]3(COC(=O)c1ccccc1)C(=O)O2,val,15,1,1,358167
pos,POS-C021555,C[N+](C)([O-])CCNc1ccc(NCC[N+](C)(C)[O-])c2c1C(=O)c1c(O)ccc(O)c1C2=O,val,5,1,1,343521
pos,POS-C021560,C[S+]([O-])CCCCN=C=S,val,5,1,1,428757
pos,POS-C021563,C[S+]([O-])CC[C@@H](N)C(=O)O,val,5,1,1,426915
pos,POS-C021599,Cc1[nH]c(C(=O)N2CCN(c3cccc(Cl)c3)CC2)c(C)c1S(=O)(=O)N1CCOCC1,val,5,1,1,322703
pos,POS-C021630,Cc1[nH]c2ccccc2c1Cc1nc2ccccc2n1CC(C)O,val,8,1,1,538973
pos,POS-C021631,Cc1[nH]c2ccccc2c1NC(=O)CCC(C)(C)C,val,8,1,1,148135
pos,POS-C021639,Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1,val,5,1,1,121472
pos,POS-C021643,Cc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3ccccc3F)CC2)c1C,val,8,1,1,319649
pos,POS-C021652,Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)N1C[C@](C)(O)CO1)c(=O)n(C)c(=O)n2C(C)C,val,5,1,1,317122
pos,POS-C021668,Cc1[nH]nc2ncc(C(=O)Nc3ccc(Oc4ccncc4)c(Cl)c3)cc12,val,5,1,1,239199
pos,POS-C021671,Cc1[nH]ncc1-c1cc2nc([C@@H]3CC4CCN3CC4)[nH]c(=O)c2s1,val,4,1,1,177579
pos,POS-C021681,Cc1[nH]ncc1C1CCN(C(=O)Nc2cccc(-c3ncn(C)n3)c2)CC1,val,8,1,1,263178
pos,POS-C021688,Cc1[nH]ncc1CNC(=O)C1CC1c1ccc(F)cc1,val,8,1,1,92807
pos,POS-C021691,Cc1[nH]ncc1CNC(=O)N1CCN(C(=O)c2cccc(F)c2)CC1,val,5,1,1,179504
pos,POS-C021693,Cc1[nH]ncc1CNC(=O)c1cnc(OC2CCCCC2)c(Cl)c1,val,8,1,1,525315
pos,POS-C021696,Cc1[nH]ncc1S(=O)(=O)N1CC2CCCC(N)C2C1,val,5,1,1,32620
pos,POS-C021698,Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O,val,8,1,1,410225
pos,POS-C021705,Cc1c(-c2ccc3ncccc3c2)nnn1-c1cccnc1F,val,5,1,1,156794
pos,POS-C021715,Cc1c(-c2nc(Cc3cccc(F)c3)no2)nnn1CCOc1ccc(F)cc1,val,8,1,1,276333
pos,POS-C021716,Cc1c(-c2nn3c(-c4cccc(F)c4)nnc3s2)cnn1-c1ccccc1,val,8,1,1,238954
pos,POS-C021723,Cc1c(/C=N/NC(=O)C(C)Oc2ccccc2)c2ccccc2n1C,val,8,1,1,284962
pos,POS-C021726,Cc1c(Br)c(C(=O)N/N=C/c2ccsc2)nn1C,val,10,1,2,504102
pos,POS-C021731,Cc1c(Br)cc(F)cc1C(=O)N(CC(N)=O)CC(C)C,val,5,1,1,454687
pos,POS-C021748,Cc1c(C(=O)N2CC(c3nc(-c4ccncc4)no3)C2)cnn1-c1ccccc1,val,5,1,1,305806
pos,POS-C021778,Cc1c(C(=O)NC2(C)CCOCC2)cnn1-c1ccccc1Cl,val,5,1,1,178444
pos,POS-C021783,Cc1c(C(=O)NC2CCCC2)sc2nc(-c3ccccc3)cn12,val,6,1,1,214281
pos,POS-C021796,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,val,13,1,1,332252
pos,POS-C021808,Cc1c(C(=O)Nc2ccc(F)cc2)sc2nc3n(c(=O)c12)CCC3,val,5,1,1,521953
pos,POS-C021819,Cc1c(C(=O)Nc2ccccc2)cnn1-c1cccnc1Cl,val,8,1,1,118778
pos,POS-C021841,Cc1c(C(=O)O)cnn1-c1ccccc1F,val,8,1,1,505048
pos,POS-C021851,Cc1c(C(=O)O)cnn1CC1CCOCC1,val,8,1,1,17358
pos,POS-C021854,Cc1c(C(=O)O)nnn1-c1ccc(F)c(Cl)c1,val,8,1,1,6674
pos,POS-C021864,Cc1c(C(=O)O)oc(=O)c2ccccc12,val,5,1,1,20305
pos,POS-C021865,Cc1c(C(=O)O)oc2ccc(S(=O)(=O)N3CCN(C)CC3)cc12,val,5,1,1,99790
pos,POS-C021869,Cc1c(C(=O)O)sc2nccn12,val,7,1,1,432844
pos,POS-C021872,Cc1c(C(=O)Oc2cccc3ccccc23)cnn1-c1ccccc1,val,5,1,1,303652
pos,POS-C021877,Cc1c(C(C)NC(=O)C2(O)CCOCC2)cnn1-c1ccc(F)cc1,val,8,1,1,223967
pos,POS-C021882,Cc1c(C(C)NCc2cnn(C)c2)nnn1-c1ccc(F)cc1,val,5,1,1,137572
pos,POS-C021883,Cc1c(C(C)NS(=O)(=O)c2cnn(C)c2)cnn1C,val,5,1,1,18152
pos,POS-C021884,Cc1c(C(N)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,val,5,1,1,156436
pos,POS-C021887,Cc1c(C(O)c2ccccc2)c(OC(C)C)nn1-c1ncc(C2CC2)cn1,val,8,1,1,318244
pos,POS-C021896,Cc1c(C)c2ccc(OC(C)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O,val,5,1,1,375828
pos,POS-C021899,Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O,val,5,1,1,375805
pos,POS-C021910,Cc1c(C)n2c3c(=O)n(CC(=O)c4ccccc4)c(=O)n(C)c3nc2n1C(C)c1ccccc1,val,5,1,1,384752
pos,POS-C021912,Cc1c(C)n2c3c(cc(NC(=O)c4ccccc4)cc13)CCC2,val,5,1,1,282167
pos,POS-C021916,Cc1c(C2CCN(C(=O)C(C)Oc3ccccc3)CC2)noc1N,val,5,1,1,228531
pos,POS-C021917,Cc1c(C2CCN(C(=O)NCCc3ccccc3)CC2)noc1N,val,8,1,1,476669
pos,POS-C021924,Cc1c(CC(=O)NCCc2nc(-c3ccccc3)no2)c(=O)oc2cc(O)ccc12,val,8,1,1,330663
pos,POS-C021930,Cc1c(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12,val,5,1,1,486145
pos,POS-C021935,Cc1c(CC(=O)O)nnn1-c1ccccc1,val,8,1,1,11712
pos,POS-C021937,Cc1c(CCC(=O)N(C)CC(=O)N2CCN(C)CC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12,val,5,1,1,395608
pos,POS-C021942,Cc1c(CCC(=O)NCC2CCCO2)c(=O)n2nc(-c3ccccc3)nc2n1C,val,5,1,1,320636
pos,POS-C021955,Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,val,6,1,1,324695
pos,POS-C021970,Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc12,val,8,1,1,552885
pos,POS-C021976,Cc1c(Cl)c(C(=O)Nc2ccc(C(F)(F)F)cc2)nn1C,val,5,1,1,451099
pos,POS-C021980,Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12,val,8,1,1,480579
pos,POS-C021990,Cc1c(Cl)cccc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C,val,5,1,1,223568
pos,POS-C021992,Cc1c(Cl)cccc1NC(=O)Cc1cc(-c2ccc(F)cc2)on1,val,5,1,1,199707
pos,POS-C022007,Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1,val,36,1,1,541804
pos,POS-C022008,Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1,val,8,1,1,340627
pos,POS-C022024,Cc1c(NC(=O)C(C)(C)c2ccccc2)c(=O)n(-c2ccccc2)n1C,val,8,1,1,487515
pos,POS-C022026,Cc1c(NC(=O)C2CC2)cccc1NC(=O)C1CCCCC1C(=O)O,val,5,1,1,264404
pos,POS-C022040,Cc1c(NC(=O)N2CCC(c3ccnn3C)CC2)cnn1CC(C)C,val,8,1,1,237094
pos,POS-C022044,Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12,val,8,1,1,392003
pos,POS-C022049,Cc1c(NC(=O)c2cc(C(F)(F)F)[nH]n2)cccc1C(=O)N1CCOCC1,val,8,1,1,166643
pos,POS-C022067,Cc1c(NC(C)C)cccc1C(=O)O,val,8,1,1,16846
pos,POS-C022077,Cc1c(O)c2c(=O)n(C3CC3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O,val,13,1,2,201778
pos,POS-C022078,Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,val,5,1,1,504633
pos,POS-C022085,Cc1c(OCC(=O)N2CCN(c3ccccc3)CC2)c(=O)ccn1C,val,5,1,1,262203
pos,POS-C022091,Cc1c(OCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCCC(=O)O)ccc2c3c(c(=O)oc12)CCC3,val,5,1,1,392453
pos,POS-C022095,Cc1c(S(=O)(=O)N2CCCC(O)(C(F)(F)F)CC2)cnn1C,val,5,1,1,450630
pos,POS-C022097,Cc1c(S(=O)(=O)N2CCOCC2)cc(C(=O)N2CCCC2)n1C,val,8,1,1,112744
pos,POS-C022102,Cc1c(Sc2nc3ccccc3s2)c(=O)[nH]c2cc3c(cc12)OCO3,val,5,1,1,198415
pos,POS-C022106,Cc1c([C@H]2OCC[C@@H]2NC(=O)N[C@H](C)c2cccc(O)c2)cnn1C,val,5,1,1,231697
pos,POS-C022114,Cc1c[nH]c(=O)c(CNC(=O)NC2CCN(CC(F)(F)F)C2)c1,val,8,1,1,454934
pos,POS-C022138,Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1,val,5,1,1,402890
pos,POS-C022152,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN,val,5,1,1,136061
pos,POS-C022153,Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1,val,8,1,1,493131
pos,POS-C022154,Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1,val,5,1,1,478292
pos,POS-C022159,Cc1cc(-c2nc(-c3ccc(F)cc3)no2)c(C)n1CC(=O)N1CCCC(C)C1,val,5,1,1,339207
pos,POS-C022160,Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1,val,8,1,1,495683
pos,POS-C022162,Cc1cc(-c2nc(C(=O)O)co2)ccn1,val,8,1,1,8430
pos,POS-C022173,Cc1cc(-c2nn3c(-c4cc(CC(C)C)[nH]n4)nnc3s2)no1,val,8,1,1,64709
pos,POS-C022175,Cc1cc(-c2nn3c(-c4oc5ccccc5c4C)nnc3s2)no1,val,7,1,1,116703
pos,POS-C022190,Cc1cc(-c2noc(C(C)N3CCOC(C)C3)n2)ccc1F,val,9,1,1,141876
pos,POS-C022192,Cc1cc(-c2noc(C(C)Nc3cnn(C(C)(C)C)c3)n2)ccc1F,val,8,1,1,224108
pos,POS-C022194,Cc1cc(-c2oc(C)cc2C(=O)O)no1,val,8,1,1,9991
pos,POS-C022198,Cc1cc(-n2cccn2)nc(N2CCN(C(C)(C)C(N)=O)CC2)n1,val,8,1,1,151829
pos,POS-C022201,Cc1cc(-n2cncn2)ccc1C(=O)O,val,7,1,1,9405
pos,POS-C022204,Cc1cc(/C(O)=C2\C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)ccc1OCc1ccccc1,val,5,1,1,408852
pos,POS-C022240,Cc1cc(=O)c2c(CC(=O)CC(O)CC(=O)O)cccc2o1,val,8,1,1,129145
pos,POS-C022250,Cc1cc(=O)n(-c2ccccc2)c(C)c1C(=O)O,val,8,1,1,453748
pos,POS-C022259,Cc1cc(=O)n(CC(=O)NCCOc2ccc(F)cc2)cn1,val,8,1,1,92941
pos,POS-C022263,Cc1cc(=O)n(CC(=O)NCc2nc(N(C)C)nc(N(C)C)n2)cn1,val,8,1,1,460296
pos,POS-C022266,Cc1cc(=O)n(CCC(=O)O)c2nn(C)c(C)c12,val,8,1,1,27747
pos,POS-C022267,Cc1cc(=O)n(CCC(=O)O)c2nn(C)cc12,val,8,1,1,14487
pos,POS-C022269,Cc1cc(=O)n(Cc2cccc(C(F)(F)F)c2)c2ccccc12,val,8,1,1,200065
pos,POS-C022276,Cc1cc(=O)nc(-n2nc(-c3ccco3)cc2NC(=O)C(C)(C)C)[nH]1,val,8,1,1,468720
pos,POS-C022277,Cc1cc(=O)nc(-n2ncc(C(=O)NC3CCCC3)c2C)[nH]1,val,8,1,1,103971
pos,POS-C022278,Cc1cc(=O)nc(N2CCC(C(N)=O)(N3CCCCC3)CC2)[nH]1,val,5,1,1,153806
pos,POS-C022285,Cc1cc(=O)nc(SCCOc2ccc(C(C)(C)C)cc2)[nH]1,val,8,1,1,186607
pos,POS-C022286,Cc1cc(=O)oc(C)c1C(=O)Nc1ccccc1C(=O)N1CCCC1,val,5,1,1,253146
pos,POS-C022291,Cc1cc(=O)oc2c3c(cc(OCC(=O)N[C@H](Cc4ccccc4)C(=O)O)c12)OC(C)(C)CC3,val,8,1,1,386090
pos,POS-C022297,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,7,1,1,404397
pos,POS-C022300,Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,val,5,1,1,493586
pos,POS-C022310,Cc1cc(Br)c(S(=O)(=O)Nc2ccncc2)cc1C,val,8,1,1,39132
pos,POS-C022315,Cc1cc(Br)ccc1NC(=O)C1CCN(C(=O)c2cccn2-c2cccnc2)CC1,val,5,1,1,351793
pos,POS-C022319,Cc1cc(Br)ccc1OCCSc1ncccn1,val,5,1,1,39187
pos,POS-C022325,Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1,val,8,1,1,220522
pos,POS-C022327,Cc1cc(C(=O)N(C)C(C)CO)c2ccccc2n1,val,8,1,1,99083
pos,POS-C022328,Cc1cc(C(=O)N(C)C2CN(c3nccnc3C#N)C2)nn1C,val,8,1,1,513781
pos,POS-C022336,Cc1cc(C(=O)N(Cc2cc(C3CC3)n(C)n2)Cc2ccco2)no1,val,13,1,2,219035
pos,POS-C022345,Cc1cc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c(C)o1,val,5,1,1,473257
pos,POS-C022350,Cc1cc(C(=O)N2CCC(F)(c3cccc(C(F)(F)F)c3)C2)nc2[nH]c(=O)[nH]c(=O)c12,val,5,1,1,275297
pos,POS-C022367,Cc1cc(C(=O)N2CCCC(c3nc4ccccc4o3)C2)nc(C2CC2)n1,val,8,1,1,313723
pos,POS-C022375,Cc1cc(C(=O)N2CCCN(c3ccc(Cl)c(Cl)c3)CC2)n[nH]1,val,8,1,1,133169
pos,POS-C022378,Cc1cc(C(=O)N2CCN(C(=O)c3ncccc3O)CC2)c(C)o1,val,7,1,1,176282
pos,POS-C022383,Cc1cc(C(=O)N2CCN(CC(O)c3ccco3)CC2)no1,val,5,1,1,103378
pos,POS-C022391,Cc1cc(C(=O)N2CCN(c3ncccn3)CC2)nc(C2CC2)n1,val,5,1,1,525171
pos,POS-C022395,Cc1cc(C(=O)N2CCOCC2)ccc1NC(=O)N1CCC(C2CC2)C1,val,8,1,1,297944
pos,POS-C022399,Cc1cc(C(=O)N2CCOc3ccccc3C2C(=O)O)ncn1,val,5,1,1,124357
pos,POS-C022405,Cc1cc(C(=O)N2CCc3cc(F)ccc32)ncn1,val,8,1,1,508991
pos,POS-C022409,Cc1cc(C(=O)N2N=C(C(F)F)CC2(O)C(F)F)nn1C,val,5,1,1,12784
pos,POS-C022415,Cc1cc(C(=O)NC(C)C2CCCO2)cc(C)c1OCC(=O)O,val,5,1,1,470762
pos,POS-C022418,Cc1cc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)n[nH]1,val,5,1,1,128189
pos,POS-C022421,Cc1cc(C(=O)NC2(C)CCCc3ccccc32)no1,val,5,1,1,134489
pos,POS-C022425,Cc1cc(C(=O)NC2CC(n3cncn3)C2)ccc1F,val,5,1,1,63804
pos,POS-C022431,Cc1cc(C(=O)NC2CCCCNC2=O)nn1-c1ccccc1Cl,val,8,1,1,174196
pos,POS-C022443,Cc1cc(C(=O)NCC(c2ccco2)N2CCOCC2)no1,val,8,1,1,103347
pos,POS-C022444,Cc1cc(C(=O)NCC(c2ccsc2)c2ccco2)c(C)o1,val,5,1,1,169538
pos,POS-C022449,Cc1cc(C(=O)NCC2CCN(CC(F)(F)F)C2)n[nH]1,val,8,1,1,30206
pos,POS-C022476,Cc1cc(C(=O)NCc2ccccc2Cl)n(C2CCOCC2)n1,val,8,1,1,178449
pos,POS-C022482,Cc1cc(C(=O)NNC(=S)NC(=O)c2ccccc2I)n[nH]1,val,5,1,1,38422
pos,POS-C022494,Cc1cc(C(=O)Nc2ccc(-n3nc(C)cc3C)c(F)c2)ncn1,val,8,1,1,164340
pos,POS-C022496,Cc1cc(C(=O)Nc2ccc(C(N)=O)c(N3CCCCC3)c2)n(C)n1,val,8,1,1,229270
pos,POS-C022499,Cc1cc(C(=O)Nc2ccc(OC(F)F)c(F)c2)nn1-c1ccccc1,val,8,1,1,200034
pos,POS-C022546,Cc1cc(C(=O)O)c2c(C(C)C)noc2n1,val,5,1,1,13417
pos,POS-C022552,Cc1cc(C(=O)O)c2cnn(C)c2n1,val,8,1,1,446314
pos,POS-C022559,Cc1cc(C(=O)O)ccc1N1CCNC1=O,val,8,1,1,13376
pos,POS-C022569,Cc1cc(C(=O)O)nc2ccccc12,val,8,1,1,448801
pos,POS-C022575,Cc1cc(C(=O)O)nn1-c1cccc(F)c1,val,6,1,1,504999
pos,POS-C022576,Cc1cc(C(=O)O)nn1-c1ccccc1,val,6,1,1,503726
pos,POS-C022606,Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccccc3)c(N)c12,val,9,1,1,116500
pos,POS-C022624,Cc1cc(C(F)F)nn1CC(=O)O,val,5,1,1,433687
pos,POS-C022631,Cc1cc(C)c(-c2c(O)c3cnn(-c4ccccc4)c3[nH]c2=O)c(C)c1,val,6,1,1,307103
pos,POS-C022636,Cc1cc(C)c(-c2noc(C)n2)c(NC(=O)C2CCCCC2)n1,val,16,1,2,187849
pos,POS-C022642,Cc1cc(C)c(C#N)c(N2CC(Cn3cc(Br)cn3)C2)n1,val,8,1,1,91826
pos,POS-C022644,Cc1cc(C)c(C#N)c(N2CCC(C(=O)NC(C)(C)C)C2)n1,val,8,1,1,193237
pos,POS-C022648,Cc1cc(C)c(C#N)c(SCCC(=O)NCCc2ccccc2)n1,val,8,1,1,256760
pos,POS-C022650,Cc1cc(C)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(C)c1,val,8,1,1,244681
pos,POS-C022653,Cc1cc(C)c(C(=O)N2CC(S(=O)(=O)Cc3ccco3)C2)c(C)c1,val,8,1,1,223100
pos,POS-C022664,Cc1cc(C)c(C(=O)NCC2CCN(Cc3ccco3)CC2)c(C)c1,val,8,1,1,488580
pos,POS-C022670,Cc1cc(C)c(C(=O)NCc2nccnc2-c2cccnc2)c(C)c1,val,8,1,1,282963
pos,POS-C022674,Cc1cc(C)c(C)c(S(=O)(=O)N(C)C2CN(c3nccnc3C#N)C2)c1C,val,5,1,1,262947
pos,POS-C022680,Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1C,val,5,1,1,263527
pos,POS-C022685,Cc1cc(C)c(C)c(S(=O)(=O)NCCN(CCO)S(=O)(=O)c2c(C)c(C)cc(C)c2C)c1C,val,8,1,1,372459
pos,POS-C022692,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccn3nccc3c2)c1C,val,8,1,1,524173
pos,POS-C022699,Cc1cc(C)c(CNC(=O)N2CCN(C(C(N)=O)c3ccccc3)CC2)c(C)c1,val,7,1,1,359260
pos,POS-C022703,Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)O[C@@](C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1,val,21,1,1,388654
pos,POS-C022734,Cc1cc(C)c(NC(=O)c2cc3ccccc3nc2N)c(C)c1,val,8,1,1,479225
pos,POS-C022741,Cc1cc(C)c(OCC(=O)NCc2cccnc2)c(Br)c1,val,8,1,1,129294
pos,POS-C022751,Cc1cc(C)c(S(=O)(=O)N2CCN=C2c2ccccc2)c(C)c1,val,5,1,1,217250
pos,POS-C022759,Cc1cc(C)c(S(=O)(=O)Nc2ccc3c(c2)N(C(=O)C(C)C)CCC3)cc1C,val,8,1,1,343099
pos,POS-C022764,Cc1cc(C)c(S(=O)(=O)n2cc(C)cc2C)c(C)c1,val,5,1,1,104526
pos,POS-C022770,Cc1cc(C)c2c(C3CC3)nn(CC(=O)O)c2n1,val,8,1,1,43421
pos,POS-C022771,Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1,val,5,1,1,487486
pos,POS-C022776,Cc1cc(C)c2c(N)c(C(=O)OCc3ccccc3)sc2n1,val,8,1,1,164627
pos,POS-C022788,Cc1cc(C)c2c(n1)nn1c(NC3CCCCC3)cc(C)nc21,val,6,1,1,228924
pos,POS-C022799,Cc1cc(C)c2ccc(N3CCC(COc4cnccn4)CC3)nc2n1,val,6,1,1,290336
pos,POS-C022812,Cc1cc(C)c2nc(Nc3nc(=O)c(C)c(C)[nH]3)nc(C)c2c1,val,5,1,1,177092
pos,POS-C022815,Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccnc4)c3)nc2c1,val,5,1,1,329489
pos,POS-C022826,Cc1cc(C)cc(-c2nnc3sc(-c4cccs4)nn23)c1,val,5,1,1,84416
pos,POS-C022840,Cc1cc(C)cc(C(=O)NCC(=O)NCc2ccccc2-n2ccnc2)c1,val,8,1,1,313684
pos,POS-C022841,Cc1cc(C)cc(C(=O)NCC(=O)O)c1,val,8,1,1,14958
pos,POS-C022842,Cc1cc(C)cc(C(=O)NCC2(c3ccccc3)CCOCC2)c1,val,9,1,1,542971
pos,POS-C022856,Cc1cc(C)cc(C2(C(=O)N3CCN(C(=O)CN4CCOCC4)CC3)CC2)c1,val,8,1,1,345752
pos,POS-C022871,Cc1cc(C)cc(NC(=O)CN2CCC(c3cc(=O)[nH]c(=O)[nH]3)C2)c1,val,8,1,1,225736
pos,POS-C022879,Cc1cc(C)cc(NC(=O)Cn2cnc3ccccc3c2=O)c1,val,5,1,1,207085
pos,POS-C022881,Cc1cc(C)cc(NC(=O)N2CCC(n3cnc4ccc(C)cc4c3=O)CC2)c1,val,5,1,1,356034
pos,POS-C022882,Cc1cc(C)cc(NC(=O)N2CCCC(COc3ccncc3)C2)c1,val,8,1,1,295016
pos,POS-C022892,Cc1cc(C)cc(NC(N)=Nc2ccccc2C(F)(F)F)c1,val,8,1,1,126111
pos,POS-C022910,Cc1cc(C)cc(OCC(=O)Nc2c(C)ccc3nsnc23)c1,val,5,1,1,167402
pos,POS-C022929,Cc1cc(C)n(-c2cc(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc(C)n2)n1,val,8,1,1,339019
pos,POS-C022938,Cc1cc(C)n(-c2cc(OCC3CCN(C(=O)Nc4ccccc4)CC3)ncn2)n1,val,8,1,1,341373
pos,POS-C022945,Cc1cc(C)n(-c2ccc(=O)n(CC3CN(c4ncnc5c4CCC5)C3)n2)n1,val,5,1,1,290875
pos,POS-C022950,Cc1cc(C)n(-c2ccc(C(=O)NC(C)c3ccccc3)cc2)n1,val,7,1,1,539024
pos,POS-C022968,Cc1cc(C)n(-c2ccc(NC(=O)[C@@H]3C[C@H]3c3ccc(F)cc3)cn2)n1,val,7,1,1,279802
pos,POS-C022973,Cc1cc(C)n(-c2ccc(NCCNC(=O)c3cccs3)nn2)n1,val,8,1,1,518475
pos,POS-C022983,Cc1cc(C)n(-c2cncc(N3CCC(C(=O)N4CCCC4)CC3)n2)n1,val,8,1,1,269443
pos,POS-C022985,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)N2CCCc3ccccc32)n1,val,8,1,1,384731
pos,POS-C022987,Cc1cc(C)n(-c2nc(-c3ccccc3)cc(=O)n2CC(=O)Nc2ccc3c(c2)OCO3)n1,val,8,1,1,363271
pos,POS-C022988,Cc1cc(C)n(-c2nc(-c3cccnc3)nc3ccccc23)n1,val,6,1,1,202272
pos,POS-C022989,Cc1cc(C)n(-c2nc(C)c(C)c(=O)n2CC(=O)NCc2ccc3c(c2)OCO3)n1,val,8,1,1,542542
pos,POS-C022991,Cc1cc(C)n(-c2nc(CCNC(=O)Cc3ccccc3)cs2)n1,val,8,1,1,219513
pos,POS-C022995,Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccccc2Cl)n1,val,9,1,2,240965
pos,POS-C022996,Cc1cc(C)n(-c2nccnc2N2CCc3ccccc3C2)n1,val,8,1,1,214436
pos,POS-C022997,Cc1cc(C)n(-c2nccnc2Oc2ccc(Cl)cc2)n1,val,8,1,1,512355
pos,POS-C023015,Cc1cc(C)n(C(CNC(=O)CN2C(=O)CCC2=O)c2ccco2)n1,val,8,1,1,181316
pos,POS-C023020,Cc1cc(C)n(C(CNC(=O)c2cccn(C)c2=O)c2ccsc2)n1,val,8,1,1,218857
pos,POS-C023024,Cc1cc(C)n(C(CNS(=O)(=O)c2cn(C)cn2)c2ccco2)n1,val,8,1,1,104207
pos,POS-C023029,Cc1cc(C)n(CC(=O)NC[C@H]2CC[C@@H](c3ncn[nH]3)O2)n1,val,8,1,1,76133
pos,POS-C023030,Cc1cc(C)n(CC(=O)NCc2ccccc2OC(F)(F)F)n1,val,8,1,1,92553
pos,POS-C023038,Cc1cc(C)n(CC2CCN(C(=O)CSCc3ccccc3)CC2)n1,val,5,1,1,298060
pos,POS-C023044,Cc1cc(C)n(CCC(=O)Nc2cc(Cl)cc(Cl)c2)n1,val,8,1,1,454026
pos,POS-C023055,Cc1cc(C)n(CCNC(=O)c2cc(C(F)(F)F)nc(C)n2)n1,val,8,1,1,509982
pos,POS-C023058,Cc1cc(C)n(CCNC(=O)c2cccc(Br)c2)n1,val,8,1,1,65039
pos,POS-C023059,Cc1cc(C)n(CCNC(=O)c2nc(-n3cccc3)sc2C)n1,val,8,1,1,140450
pos,POS-C023072,Cc1cc(C)n(Cc2cccc(C(=O)O)c2)n1,val,8,1,1,41996
pos,POS-C023087,Cc1cc(C)n2nc(C(=O)N3CCCC(Oc4cccnn4)C3)nc2n1,val,5,1,1,468839
pos,POS-C023100,Cc1cc(C)n2nc(SCc3nnc(SCc4ccccc4)n3N)nc2n1,val,8,1,1,173553
pos,POS-C023103,Cc1cc(C)n2ncc(C(=O)NCC(C(=O)O)c3ccccc3)c2n1,val,8,1,1,529284
pos,POS-C023112,Cc1cc(C)nc(-n2nccc2NC(=O)N2CC(C)CC2(C)C)n1,val,8,1,1,193540
pos,POS-C023114,Cc1cc(C)nc(C(=O)Nc2ccc(Br)cc2F)n1,val,5,1,1,36318
pos,POS-C023115,Cc1cc(C)nc(C(=O)Nc2ccc(OC(F)(F)F)cc2)n1,val,8,1,1,57638
pos,POS-C023122,Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4[N+](=O)[O-])CC3C2)n1,val,5,1,1,314305
pos,POS-C023126,Cc1cc(C)nc(N2CCC(C(=O)NCCn3cccn3)CC2)n1,val,8,1,1,193564
pos,POS-C023140,Cc1cc(C)nc(NC(=NC2CCCC2)NC(=O)Nc2ccccc2)n1,val,5,1,1,265994
pos,POS-C023146,Cc1cc(C)nc(NC(=O)c2c(-c3ccccc3)noc2C)c1,val,8,1,1,207027
pos,POS-C023149,Cc1cc(C)nc(NC(=O)c2cccc(S(=O)(=O)N3CCCCCC3)c2)n1,val,8,1,1,265585
pos,POS-C023162,Cc1cc(C)nc(NCc2nc3ccccc3n2C)n1,val,8,1,1,97217
pos,POS-C023173,Cc1cc(C)nc(OC2CCC(NC(=O)Cn3c(=O)oc4ccccc43)CC2)n1,val,5,1,1,318648
pos,POS-C023178,Cc1cc(C)nc(OC2CCCN(C(=O)c3ccccc3C)C2)n1,val,8,1,1,480550
pos,POS-C023183,Cc1cc(C)nc(SCC(=O)N/N=C/c2cccc(O)c2)n1,val,8,1,1,94241
pos,POS-C023193,Cc1cc(C)nc(SCCn2c(N3CCC(C)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1,val,8,1,1,298357
pos,POS-C023205,Cc1cc(C2CCCN(C(=O)Cn3cc(C(N)=O)c4ccccc43)C2)n[nH]1,val,8,1,1,290463
pos,POS-C023210,Cc1cc(C2CCCN2C(=O)NCCC(C)C)no1,val,7,1,1,78598
pos,POS-C023213,Cc1cc(C2CCCN2C(=O)c2ccc3[nH]ncc3c2)no1,val,5,1,1,127929
pos,POS-C023214,Cc1cc(C2CCCN2C(=O)c2cncc(Br)c2)on1,val,8,1,1,60063
pos,POS-C023215,Cc1cc(C2CCCN2C(=O)c2nc3cccnc3s2)no1,val,8,1,1,88236
pos,POS-C023221,Cc1cc(C2OCCO2)c(C)cc1CNC1CCOC(C)(C)C1,val,8,1,1,272190
pos,POS-C023224,Cc1cc(CC(=O)NC2CCN(C(=O)NC(C)(C)C)CC2)no1,val,8,1,1,154369
pos,POS-C023226,Cc1cc(CC(=O)N[C@@H]2CC(Cn3ccnc3-c3ccccc3)C[C@H]2O)n[nH]1,val,8,1,1,320521
pos,POS-C023230,Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1,val,8,1,1,78909
pos,POS-C023235,Cc1cc(CCC(=O)N[C@@H]2CC(Cn3cccn3)C[C@H]2O)cc(C)n1,val,8,1,1,269051
pos,POS-C023251,Cc1cc(CN2CCC(c3c[nH]c4ccccc34)CC2)oc1C(=O)O,val,5,1,1,483154
pos,POS-C023274,Cc1cc(CNC(=O)c2cncc(C(=O)NCc3ccc(F)c(C)c3)c2)ccc1F,val,8,1,1,349734
pos,POS-C023279,Cc1cc(CNc2ccc(Cl)cn2)nc(N2CCCCC2)n1,val,8,1,1,141421
pos,POS-C023283,Cc1cc(COCC(=O)N2C3CCC2c2ccccc23)no1,val,5,1,1,171523
pos,POS-C023294,Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)CN(C)S(C)(=O)=O)nc12,val,5,1,1,212701
pos,POS-C023297,Cc1cc(Cl)cc2sc(NCCCn3ccnc3)nc12,val,8,1,1,63270
pos,POS-C023305,Cc1cc(Cl)ccc1NC(=O)CN1C(=O)c2cccc3cccc1c23,val,5,1,1,274412
pos,POS-C023308,Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1,val,5,1,1,495219
pos,POS-C023322,Cc1cc(Cn2nnc(C(=O)N3CCC3c3ccc(Cl)cc3)c2C)on1,val,5,1,1,208965
pos,POS-C023336,Cc1cc(F)cc(S(=O)(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)c1,val,5,1,1,68556
pos,POS-C023339,Cc1cc(F)ccc1-c1ccc(CNCC(C)(O)CN2CCOCC2)o1,val,8,1,1,297657
pos,POS-C023343,Cc1cc(F)ccc1-n1ccc(C(=O)N2CCc3ccccc3C2CO)n1,val,8,1,1,308151
pos,POS-C023352,Cc1cc(F)ccc1S(=O)(=O)N1CC(Cn2ccnn2)C1,val,13,1,2,43337
pos,POS-C023353,Cc1cc(F)ccc1S(=O)(=O)N1CCC(COc2ccc(C3CC3)nn2)C1,val,8,1,1,258428
pos,POS-C023364,Cc1cc(F)cnc1C(=O)N1CCN(S(=O)(=O)C2CC2)CC1,val,5,1,1,71286
pos,POS-C023369,Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O,val,5,1,1,448656
pos,POS-C023375,Cc1cc(N(C)C)nc(CNC(=O)c2ccc3c(c2)OCO3)n1,val,8,1,1,135881
pos,POS-C023377,Cc1cc(N(C)C)nc(N2CCN(C(=O)c3ccco3)CC2)n1,val,7,1,1,146610
pos,POS-C023380,Cc1cc(N(C)C)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1,val,7,1,1,185825
pos,POS-C023388,Cc1cc(N(C)C2CCN(C(=O)c3cccc(Cl)c3)CC2)ncn1,val,8,1,1,220184
pos,POS-C023394,Cc1cc(N(C)CC2COc3ccccc3O2)nc(-c2cccnc2)n1,val,7,1,1,283019
pos,POS-C023404,Cc1cc(N)nc(SCc2nnc(-c3ccc(F)cc3)o2)n1,val,8,1,1,57945
pos,POS-C023414,Cc1cc(N2CC(Cn3cc(Br)cn3)C2)nc(C2CC2)n1,val,8,1,1,98098
pos,POS-C023438,Cc1cc(N2CCC(CNC(=O)CCCc3ccccc3)CC2)ccn1,val,6,1,1,546291
pos,POS-C023440,Cc1cc(N2CCC(CNS(=O)(=O)c3ccccc3)CC2)ccn1,val,5,1,1,227902
pos,POS-C023444,Cc1cc(N2CCC(COc3ccccn3)C2)nc(C2CC2)n1,val,8,1,1,475549
pos,POS-C023445,Cc1cc(N2CCC(COc3ccncc3C)CC2)nc(C)n1,val,5,1,1,476207
pos,POS-C023448,Cc1cc(N2CCC(N(C)C(=O)C3CCCN(c4ncccn4)C3)CC2)nc(C)n1,val,8,1,1,345926
pos,POS-C023458,Cc1cc(N2CCC(NC(=O)c3ccc4c(c3)OCO4)CC2)n[nH]1,val,8,1,1,469497
pos,POS-C023474,Cc1cc(N2CCCC2)nc(CNC(=O)Nc2ccccc2Cl)n1,val,5,1,1,178736
pos,POS-C023480,Cc1cc(N2CCCCC2)nc2ccccc12,val,13,1,1,99001
pos,POS-C023482,Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)NCCCN(C)C,val,5,1,1,197500
pos,POS-C023496,Cc1cc(N2CCN(Cc3cnoc3C)CC2)nc(C2CC2)n1,val,8,1,1,191021
pos,POS-C023497,Cc1cc(N2CCN(Cc3nnc(C4CC4)o3)CC2)ncn1,val,8,1,1,107214
pos,POS-C023509,Cc1cc(N2CCN(c3ncnc(C4CC4)c3F)CC2)n2nccc2n1,val,8,1,1,216919
pos,POS-C023512,Cc1cc(N2CCN(c3ncncc3C)CC2)n2nc(C)cc2n1,val,8,1,1,185019
pos,POS-C023516,Cc1cc(N2CCOC(C(=O)NC3CC3)C2)n2ncnc2n1,val,5,1,1,72658
pos,POS-C023517,Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,val,5,1,1,494936
pos,POS-C023521,Cc1cc(N2CCOCC2)nc(CNS(=O)(=O)c2ccccc2)n1,val,7,1,1,144074
pos,POS-C023526,Cc1cc(N2C[C@]34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1,val,8,1,1,484555
pos,POS-C023532,Cc1cc(NC(=O)C(C)n2nc3c(cc2=O)CCC3)c2ccccc2n1,val,8,1,1,283190
pos,POS-C023539,Cc1cc(NC(=O)C2CCCC2)ccc1C(=O)O,val,8,1,1,70109
pos,POS-C023542,Cc1cc(NC(=O)C2CCN(C3CC3)CC2)n(-c2ccccc2F)n1,val,6,1,1,261571
pos,POS-C023547,Cc1cc(NC(=O)CC(C)C)cc(-c2nc3ncccc3o2)c1O,val,5,1,1,213879
pos,POS-C023551,Cc1cc(NC(=O)CN(C)c2nc3c(F)cccc3s2)no1,val,8,1,1,509487
pos,POS-C023554,Cc1cc(NC(=O)CN2CCC(NC(=O)c3ccccc3C)CC2)no1,val,8,1,1,535735
pos,POS-C023559,Cc1cc(NC(=O)CNC2CCCC23CCOCC3)n(-c2ccc(F)cc2)n1,val,8,1,1,543474
pos,POS-C023572,Cc1cc(NC(=O)CSc2nnc(-c3ccccc3C)o2)no1,val,8,1,1,88522
pos,POS-C023579,Cc1cc(NC(=O)Cn2cnc3c(cnn3C)c2=O)n(Cc2ccccc2)n1,val,8,1,1,250503
pos,POS-C023581,Cc1cc(NC(=O)Cn2cncn2)n(C(C)(C)C)n1,val,5,1,1,31747
pos,POS-C023583,Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl,val,10,1,2,125550
pos,POS-C023586,Cc1cc(NC(=O)N2CCC(Cc3cnn(C)c3)C2)ccn1,val,8,1,1,146291
pos,POS-C023587,Cc1cc(NC(=O)N2CCC(NC(=O)C3CCOCC3)CC2)on1,val,5,1,1,152955
pos,POS-C023589,Cc1cc(NC(=O)N2CCCC(N3CCCC3=O)C2)n(-c2ccccn2)n1,val,5,1,1,266004
pos,POS-C023604,Cc1cc(NC(=O)NCC2C[C@H]3COC[C@H]3O2)on1,val,5,1,1,30515
pos,POS-C023613,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCCCC2)no1,val,8,1,1,484386
pos,POS-C023623,Cc1cc(NC(=O)c2c(F)cccc2Cl)ccc1N1CCCCC1=O,val,4,1,1,244748
pos,POS-C023627,Cc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n(-c2ccccc2)n1,val,8,1,1,465600
pos,POS-C023630,Cc1cc(NC(=O)c2ccc(F)c(C)n2)n(-c2ccccc2)n1,val,8,1,1,162023
pos,POS-C023634,Cc1cc(NC(=O)c2ccc3nccn3n2)n(-c2ccccc2)n1,val,8,1,1,160343
pos,POS-C023645,Cc1cc(NC(=O)c2cccn2C)ccc1C(=O)O,val,8,1,1,61642
pos,POS-C023653,Cc1cc(NC(=O)c2cn(-c3ccc(C#N)cc3)cn2)ccc1Br,val,5,1,1,198619
pos,POS-C023656,Cc1cc(NC(=O)c2cscn2)ccc1C(=O)O,val,5,1,1,505165
pos,POS-C023671,Cc1cc(NC2CCN(c3ncnc4c3CCCC4)CC2)ncn1,val,9,1,1,232227
pos,POS-C023674,Cc1cc(NC2CN(c3ncnc4ccsc34)C2)n2nccc2n1,val,8,1,1,124968
pos,POS-C023689,Cc1cc(NCc2ccccn2)n2c(nc3ccccc32)c1C#N,val,5,1,1,477928
pos,POS-C023692,Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,val,13,1,2,513197
pos,POS-C023706,Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,val,5,1,1,358092
pos,POS-C023717,Cc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cc3)c(C#N)cc2F)n[nH]1,val,8,1,1,203545
pos,POS-C023732,Cc1cc(O)c2c(C)c(CC(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,val,5,1,1,545058
pos,POS-C023736,Cc1cc(O)cc(=O)n1CCC(=O)O,val,5,1,1,440721
pos,POS-C023738,Cc1cc(O)cc(C)c1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,val,8,1,1,550930
pos,POS-C023752,Cc1cc(OC2CCCN(C(=O)OC3CCOCC3)C2)nc(C)n1,val,8,1,1,194698
pos,POS-C023760,Cc1cc(OC2CCN(C(=O)Cc3ccsc3)CC2)nc(C)n1,val,8,1,1,525560
pos,POS-C023761,Cc1cc(OC2CCN(C(=O)Cn3cccc3)C2)nc(C)n1,val,7,1,1,519582
pos,POS-C023772,Cc1cc(OC2CCN(S(=O)(=O)C3CC3)CC2)cc(=O)o1,val,5,1,1,74873
pos,POS-C023773,Cc1cc(OC2CCN(S(=O)(=O)N3CCOCC3)C2)nc(C)n1,val,8,1,1,78440
pos,POS-C023782,Cc1cc(OC2CN(C(=O)c3c(C)nn(C)c3C)C2)ccn1,val,8,1,1,519511
pos,POS-C023784,Cc1cc(OC2CN(C(=O)c3cc4ccccc4s3)C2)cc(=O)o1,val,5,1,1,202722
pos,POS-C023792,Cc1cc(OC2CN(C3CCN(Cc4ccccc4)CC3)C2)ccn1,val,8,1,1,488484
pos,POS-C023793,Cc1cc(OC2CN(S(=O)(=O)CCc3ccccc3)C2)ccn1,val,8,1,1,180255
pos,POS-C023806,Cc1cc(OCC(=O)NC2CCCc3ccccc32)cc(C)c1Cl,val,5,1,1,286214
pos,POS-C023821,Cc1cc(OCC2CCCN(C(=O)c3c(C)noc3C)C2)ccn1,val,8,1,1,228425
pos,POS-C023824,Cc1cc(OCC2CCCN(Cc3ccc(C#N)cc3F)C2)ccn1,val,8,1,1,286475
pos,POS-C023825,Cc1cc(OCC2CCCN(Cc3sc(C)nc3C)C2)ccn1,val,8,1,1,233432
pos,POS-C023827,Cc1cc(OCC2CCCN(c3nc4ccccc4o3)C2)ccn1,val,8,1,1,255977
pos,POS-C023832,Cc1cc(OCC2CCN(CCn3nccn3)CC2)ccn1,val,8,1,1,151447
pos,POS-C023839,Cc1cc(OCC2CCN(c3nnc(C)s3)CC2)ccn1,val,8,1,1,107067
pos,POS-C023842,Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(-c3cc(=O)[nH][s+]3[O-])cc2)c1,val,5,1,1,398656
pos,POS-C023851,Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(Cl)c(Cl)c1,val,5,1,1,328470
pos,POS-C023853,Cc1cc(OCc2nnc(SCC(=O)N3CCc4ccccc43)n2C)ccc1Cl,val,8,1,1,310280
pos,POS-C023864,Cc1cc(S(=O)(=O)N(C)[C@@H](C)C(=O)O)c2ncccc2c1,val,8,1,1,66724
pos,POS-C023902,Cc1cc(SCC(=O)Nc2ccccc2F)nc2ccccc12,val,8,1,1,201857
pos,POS-C023908,Cc1cc(SCc2ccccc2)nc(-c2cccnc2)n1,val,8,1,1,162635
pos,POS-C023917,Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1,val,8,1,1,490469
pos,POS-C023919,Cc1cc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl,val,5,1,1,361636
pos,POS-C023925,Cc1cc([N+](=O)[O-])cnc1Oc1ccc(-n2cccn2)cc1,val,8,1,1,84349
pos,POS-C023927,Cc1cc2[nH]c(=O)cc(C)c2cc1NC(=O)C1CC1,val,5,1,1,93293
pos,POS-C023928,Cc1cc2[nH]c(C(=O)Nc3ccccc3Br)c(CN(C)C)c2s1,val,8,1,1,169850
pos,POS-C023935,Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)O)c(C)c34)ccc2[nH]1,val,8,1,1,248886
pos,POS-C023940,Cc1cc2c(N3CCCC3C(=O)O)ncnc2s1,val,8,1,1,25529
pos,POS-C023942,Cc1cc2c(N3CCN(CC(C)(O)C(F)(F)F)CC3)ncnc2s1,val,8,1,1,102369
pos,POS-C023946,Cc1cc2c(N3CCN(c4ncnc5c4ncn5C)CC3)nccn2n1,val,8,1,1,177886
pos,POS-C023976,Cc1cc2c(cnn2C2CCCCO2)c(Br)c1C,val,5,1,1,67815
pos,POS-C023988,Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1,val,6,1,1,544872
pos,POS-C023989,Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1,val,10,1,1,369064
pos,POS-C023998,Cc1cc2ccccc2nc1C(=O)N1CC2CC1C2c1ocnc1C(N)=O,val,8,1,1,278331
pos,POS-C024006,Cc1cc2nc(C)c(CCC(=O)O)c(C)n2n1,val,5,1,1,27642
pos,POS-C024026,Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)cn2n1,val,13,1,1,267883
pos,POS-C024040,Cc1cc2ncn(CC(O)COCc3ccccc3)c2cc1C,val,8,1,1,258930
pos,POS-C024044,Cc1cc2ncnc(N3CC(CN(C)S(=O)(=O)C4CC4)C3)c2[nH]1,val,5,1,1,460116
pos,POS-C024055,Cc1cc2occ(C(=O)NC3CC(N(CC(=O)O)CC4CC4)C3)c2cc1C,val,5,1,1,321762
pos,POS-C024056,Cc1cc2occ(CC(=O)NC(Cc3ccccc3)C(=O)O)c2cc1C,val,5,1,1,311989
pos,POS-C024057,Cc1cc2sc(NC(=O)Cc3ccccc3)nc2cc1Cl,val,5,1,1,118620
pos,POS-C024068,Cc1ccc(-c2c[nH]cc2C(=O)N2CCC(S(C)(=O)=O)C2)s1,val,5,1,1,99412
pos,POS-C024071,Cc1ccc(-c2cc(-c3ccc(F)cc3)nc(N)c2C#N)cc1,val,6,1,1,239351
pos,POS-C024077,Cc1ccc(-c2cc(C(=O)N(C)Cc3n[nH]c(C)n3)[nH]n2)cc1,val,8,1,1,518255
pos,POS-C024085,Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)c4ccco4)CC3)no2)cc1,val,5,1,1,482143
pos,POS-C024090,Cc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)c(C)c1,val,8,1,1,308425
pos,POS-C024105,Cc1ccc(-c2cc(CC(=O)NCCCn3ccnc3)no2)cc1,val,8,1,1,218786
pos,POS-C024111,Cc1ccc(-c2cc(N3CCCC3)c(C#N)c3c2CSCC3)cc1,val,10,1,1,313385
pos,POS-C024115,Cc1ccc(-c2cc3c(N4CCC(C(=O)NC(C)C)CC4)nccn3n2)c(C)c1,val,8,1,1,358966
pos,POS-C024116,Cc1ccc(-c2cc3c(N4CCCC(C(=O)NCC5CC5)C4)nccn3n2)c(C)c1,val,8,1,1,369521
pos,POS-C024117,Cc1ccc(-c2cc3c4nnc(CCC(=O)N5CCN(C6CCCCC6)CC5)n4ccn3n2)cc1C,val,5,1,1,553158
pos,POS-C024120,Cc1ccc(-c2cc3ncc(-c4ccc(Cl)cc4)c(N)n3n2)cc1,val,7,1,1,532583
pos,POS-C024129,Cc1ccc(-c2ccc(C(=O)NCCC(=O)N(C)C)c(F)c2)cc1C,val,8,1,1,288988
pos,POS-C024138,Cc1ccc(-c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)cc1,val,8,1,1,333140
pos,POS-C024140,Cc1ccc(-c2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1,val,5,1,1,263311
pos,POS-C024142,Cc1ccc(-c2ccc(SCC(=O)N3CCCCC3)nn2)c(C)c1,val,5,1,1,262582
pos,POS-C024161,Cc1ccc(-c2csc3c(=O)n(Cc4ccccn4)cnc23)cc1,val,16,1,2,240393
pos,POS-C024168,Cc1ccc(-c2nc(C#N)c(NCCCN3CCOCC3)o2)cc1,val,5,1,1,225475
pos,POS-C024169,Cc1ccc(-c2nc(C(=O)N3CCCCC3C)cs2)n1C,val,8,1,1,146089
pos,POS-C024170,Cc1ccc(-c2nc(C(=O)NCC(N)C3CC3)cs2)o1,val,5,1,1,68836
pos,POS-C024173,Cc1ccc(-c2nc(C(=O)O)cs2)o1,val,8,1,1,444985
pos,POS-C024190,Cc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1,val,5,1,1,385518
pos,POS-C024191,Cc1ccc(-c2nc3ccccc3c(=O)n2CCCn2ccnc2)cc1,val,16,1,1,308894
pos,POS-C024192,Cc1ccc(-c2nc3cnccn3c2NCCC(=O)NC(C)c2ccccn2)cc1,val,8,1,1,354047
pos,POS-C024196,Cc1ccc(-c2nc3nc4c(c(N5CCCC5)n3n2)CCC4)cc1,val,5,1,1,534478
pos,POS-C024209,Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,val,10,1,2,515557
pos,POS-C024213,Cc1ccc(-c2nnc(C)c(NCc3ccc4c(c3)OCO4)n2)cc1,val,7,1,1,247092
pos,POS-C024220,Cc1ccc(-c2nnc(N3CCCC3)c3ccccc23)cc1C,val,6,1,1,284761
pos,POS-C024221,Cc1ccc(-c2nnc(NC(=O)c3ccc(Br)s3)o2)cc1,val,4,1,1,55060
pos,POS-C024233,Cc1ccc(-c2nnn(CC(=O)NC3CCCC34CCOCC4)n2)cc1,val,5,1,1,267659
pos,POS-C024239,Cc1ccc(-c2noc(C3CC(=O)N(Cc4ccco4)C3)n2)cc1,val,5,1,1,207377
pos,POS-C024241,Cc1ccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c(=O)[nH]1,val,8,1,1,454782
pos,POS-C024242,Cc1ccc(-c2noc(CCC3CCNC3)n2)cc1F,val,8,1,1,98774
pos,POS-C024243,Cc1ccc(-c2noc(CCN3CCN(C(C)C)CC3)n2)cc1,val,7,1,1,531672
pos,POS-C024247,Cc1ccc(-c2nocc2CCC(=O)NCc2cccs2)cc1,val,5,1,1,210060
pos,POS-C024250,Cc1ccc(-c2ocnc2C(=O)Nc2cc(C)nc(C)c2)cc1,val,8,1,1,206797
pos,POS-C024256,Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C,val,15,1,1,374522
pos,POS-C024275,Cc1ccc(-n2cc(C(=O)O)ccc2=O)cc1C,val,6,1,1,453740
pos,POS-C024277,Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1,val,5,1,1,497868
pos,POS-C024288,Cc1ccc(-n2ccnc2N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1,val,6,1,1,548800
pos,POS-C024297,Cc1ccc(-n2nc(C(=O)O)cc2C)cc1,val,6,1,1,24112
pos,POS-C024300,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1,val,5,1,1,395632
pos,POS-C024301,Cc1ccc(-n2nc(C)c(S(=O)(=O)N3CCC(C(=O)NCc4cccs4)CC3)c2C)cc1,val,5,1,1,357936
pos,POS-C024317,Cc1ccc(-n2ncc3c(C)nnc(SCC(=O)N4CCOCC4)c32)cc1,val,5,1,1,257295
pos,POS-C024320,Cc1ccc(-n2ncc3c2ncn2nc(C4CCCO4)nc32)cc1Cl,val,7,1,1,161475
pos,POS-C024324,Cc1ccc(-n2nnc(C(=O)NCc3cccnc3)c2C)c(C)c1,val,5,1,1,214868
pos,POS-C024326,Cc1ccc(-n2nnc(C(=O)O)c2C(C)C)cc1,val,8,1,1,43410
pos,POS-C024330,Cc1ccc(-n2nnc(CC(=O)O)c2C)cc1,val,8,1,1,25440
pos,POS-C024339,Cc1ccc(-n2nnnc2CN2CCN(C(=O)C(C)(C)C)CC2)cc1,val,5,1,1,531845
pos,POS-C024341,Cc1ccc(-n2nnnc2CN2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1,val,5,1,1,284043
pos,POS-C024356,Cc1ccc(/C=C2\C(=O)C3(C)CCC2C3(C)C)cc1,val,5,1,1,226511
pos,POS-C024364,Cc1ccc(/C=N/NC(=O)c2ccccc2Oc2ccccc2)o1,val,8,1,1,241650
pos,POS-C024376,Cc1ccc(=O)n(CC2CN(C(=O)Cc3ccc(Cl)cc3)C2)n1,val,7,1,1,523554
pos,POS-C024385,Cc1ccc(Br)c(C(=O)N2CCC(C(=O)N(C)c3ccccc3)C2)c1,val,8,1,1,284008
pos,POS-C024386,Cc1ccc(Br)c(S(=O)(=O)N(C)C2CCCc3nc(C)sc32)c1,val,8,1,1,136507
pos,POS-C024398,Cc1ccc(C(=O)C(OC(=O)c2ccncc2)c2ccccc2)cc1,val,8,1,1,304601
pos,POS-C024416,Cc1ccc(C(=O)CSc2nnc3ccc4ccccc4n23)cc1C,val,5,1,1,481618
pos,POS-C024423,Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1,val,8,1,1,408793
pos,POS-C024432,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)cc1F,val,8,1,1,66249
pos,POS-C024447,Cc1ccc(C(=O)N2CCC(n3ccnc3)CC2)n1C,val,8,1,1,514413
pos,POS-C024464,Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)c(C)c3)C(C)C2)cc1C,val,5,1,1,357634
pos,POS-C024475,Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br,val,10,1,2,451580
pos,POS-C024476,Cc1ccc(C(=O)NC(=S)Nc2nc(C)cc(C)n2)c(Cl)c1,val,5,1,1,456860
pos,POS-C024491,Cc1ccc(C(=O)NCC(C)(C)CNC(=O)c2ccc(C)o2)o1,val,13,1,1,187125
pos,POS-C024496,Cc1ccc(C(=O)NCC2(O)CCCCCC2)n1C,val,5,1,1,113508
pos,POS-C024502,Cc1ccc(C(=O)NCCCNC(=O)Cc2ccccc2)cn1,val,8,1,1,530601
pos,POS-C024510,Cc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1C,val,8,1,1,134772
pos,POS-C024530,Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,val,21,1,1,401974
pos,POS-C024532,Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1,val,8,1,1,404927
pos,POS-C024534,Cc1ccc(C(=O)Nc2ccc(SCc3cccnc3)nn2)cc1,val,8,1,1,204910
pos,POS-C024537,Cc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3cccs3)c2)cc1,val,5,1,1,304709
pos,POS-C024540,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C,val,8,1,1,383323
pos,POS-C024547,Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)s1,val,8,1,1,117198
pos,POS-C024551,Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1,val,8,1,1,458342
pos,POS-C024560,Cc1ccc(C(=O)O)cc1CN,val,5,1,1,440379
pos,POS-C024562,Cc1ccc(C(=O)O)cc1NC(=O)COCC1CC1,val,5,1,1,70268
pos,POS-C024567,Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCCC1,val,5,1,1,48147
pos,POS-C024579,Cc1ccc(C(=O)c2cnc3cc4c(cc3c2N2CCOCC2)OCO4)cc1C,val,5,1,1,351022
pos,POS-C024598,Cc1ccc(C(C)C)c(OCCSc2nc3ncnc(N)c3[nH]2)c1,val,8,1,1,184960
pos,POS-C024615,Cc1ccc(C(CNC(=O)c2ccco2)N2CCOCC2)cc1,val,9,1,1,224499
pos,POS-C024616,Cc1ccc(C(CNC(=O)c2cnn(C)c2C2CC2)N2CCCC2)o1,val,7,1,1,269035
pos,POS-C024626,Cc1ccc(C(O)=C2C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1,val,5,1,1,331340
pos,POS-C024643,Cc1ccc(C)c(-n2ncc(Nc3nc4c(cnn4C)c(=O)[nH]3)c2C)c1,val,8,1,1,529844
pos,POS-C024656,Cc1ccc(C)c(C(=O)NCC2CCCn3cc(C)nc32)c1,val,8,1,1,227282
pos,POS-C024665,Cc1ccc(C)c(C2CCCN2C(=O)Nc2cnns2)c1,val,8,1,1,101122
pos,POS-C024666,Cc1ccc(C)c(CN2C(=O)C(O)(CC(=O)c3ccc4c(c3)OCCO4)c3ccccc32)c1,val,8,1,1,391538
pos,POS-C024670,Cc1ccc(C)c(CN2CCN(S(=O)(=O)C3CC3)CC2)c1,val,5,1,1,521098
pos,POS-C024680,Cc1ccc(C)c(CSc2nc(=O)c(C#N)c(C3CCCC3)[nH]2)c1,val,5,1,1,256623
pos,POS-C024684,Cc1ccc(C)c(Cn2nc3c(S(=O)(=O)N4CCCCCC4)cccn3c2=O)c1,val,5,1,1,322070
pos,POS-C024686,Cc1ccc(C)c(Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)c1,val,13,1,2,290228
pos,POS-C024692,Cc1ccc(C)c(N2CCN(C(=O)c3cc(C4CC4)ncn3)CC2)c1,val,5,1,1,539899
pos,POS-C024699,Cc1ccc(C)c(NC(=O)C2CC(=O)OC23CCCCC3)c1,val,5,1,1,531291
pos,POS-C024704,Cc1ccc(C)c(NC(=O)CSc2nc(C)c3c(n2)CCCC3)c1,val,5,1,1,262587
pos,POS-C024724,Cc1ccc(C)c(OCC(=O)NCc2sc(-c3cccs3)nc2C)c1,val,16,1,2,252443
pos,POS-C024734,Cc1ccc(C)c(S(=O)(=O)N2CC(Nc3ncccn3)C2)c1,val,8,1,1,100357
pos,POS-C024743,Cc1ccc(C)c(S(=O)(=O)N2CCn3nc4c(c3C2)CCC4)c1,val,8,1,1,525552
pos,POS-C024749,Cc1ccc(C)c(S(=O)(=O)NCCNc2ccc(-n3cccc3)nn2)c1,val,8,1,1,222221
pos,POS-C024761,Cc1ccc(C)c2sc(N3CCN(C(=O)c4ccc(S(=O)(=O)N5CCCC5)cc4)CC3)nc12,val,5,1,1,368962
pos,POS-C024766,Cc1ccc(C)n1-c1sccc1C(=O)NCCS(N)(=O)=O,val,5,1,1,47117
pos,POS-C024771,Cc1ccc(C2(C(=O)O)CCNCC2)cc1,val,8,1,1,452190
pos,POS-C024772,Cc1ccc(C2(C)CC(C)(C)N(C(=O)CN3C(=O)CCC3=O)c3ccccc32)cc1,val,5,1,1,378744
pos,POS-C024781,Cc1ccc(C2C(C)CCCN2CC(=O)O)cc1,val,8,1,1,109337
pos,POS-C024782,Cc1ccc(C2C3C(=O)N(c4c(C)cc(C)cc4C)C(=O)C3N3CCCN23)cc1,val,8,1,1,368027
pos,POS-C024788,Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)c2ccc(F)cc2)o1,val,5,1,1,304165
pos,POS-C024795,Cc1ccc(C2COCCN2C(=O)c2c[nH]c(=O)c3ccccc23)o1,val,5,1,1,246508
pos,POS-C024804,Cc1ccc(CC(=O)N2CCCC(c3n[nH]c(=O)[nH]3)C2)cc1O,val,5,1,1,143671
pos,POS-C024812,Cc1ccc(CC(=O)NCc2c(C(=O)O)sc3ccccc23)o1,val,5,1,1,163006
pos,POS-C024822,Cc1ccc(CC(N)C(=O)O)cc1C,val,8,1,1,16838
pos,POS-C024824,Cc1ccc(CC2CCCN2C(=O)NC2CCCc3nc(C)ncc32)cc1,val,8,1,1,343257
pos,POS-C024825,Cc1ccc(CC2CCN(C(=O)c3ccc(C4(C)NC(=O)NC4=O)cc3)CC2)cc1C,val,8,1,1,379476
pos,POS-C024826,Cc1ccc(CCC(=O)N2CC(Nc3ncccn3)C2)cc1F,val,8,1,1,174923
pos,POS-C024827,Cc1ccc(CCC(=O)N2CCC(Oc3nccs3)C2)cc1F,val,8,1,1,468600
pos,POS-C024830,Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1,val,24,1,1,411243
pos,POS-C024836,Cc1ccc(CN(C)C(=O)c2cc(C(C)C)[nH]n2)o1,val,5,1,1,73438
pos,POS-C024840,Cc1ccc(CN2CC(C(=O)CNc3ccc(F)cc3)CC2=O)cc1,val,5,1,1,284449
pos,POS-C024843,Cc1ccc(CN2CC(C(=O)O)CC2=O)cc1,val,8,1,1,44430
pos,POS-C024844,Cc1ccc(CN2CCCCC2c2nc(-c3ccncc3)no2)cc1,val,5,1,1,539532
pos,POS-C024850,Cc1ccc(CNC(=O)C2(C)CCCN(C(=O)c3cccc(Br)c3)C2)cc1,val,8,1,1,545508
pos,POS-C024865,Cc1ccc(CNC(=O)CN2CCN(c3ccccc3)CC2)cc1,val,8,1,1,294595
pos,POS-C024872,Cc1ccc(CNC(=O)NC2CCC3(CCOCC3)CC2)c(=O)n1C,val,8,1,1,271926
pos,POS-C024878,Cc1ccc(CNC(=O)c2cc(C(C)C)n3nccc3n2)cc1,val,8,1,1,218424
pos,POS-C024882,Cc1ccc(CNC(=O)c2ccc(-c3cncnc3)nc2)cc1C,val,5,1,1,246864
pos,POS-C024885,Cc1ccc(CNC(=O)c2cccc(CNC(=O)Nc3ccc4c(c3)CCC(=O)N4C)c2)cc1,val,8,1,1,496872
pos,POS-C024907,Cc1ccc(CSC2=Nc3ccccc3C3=NC(CC(=O)NCc4cccs4)C(=O)N23)c(C)c1,val,8,1,1,550909
pos,POS-C024924,Cc1ccc(Cc2noc(CN3CCCCC3c3nc(C)no3)n2)cc1,val,8,1,1,535267
pos,POS-C024927,Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1,val,8,1,1,77706
pos,POS-C024931,Cc1ccc(Cl)c2sc(NC(=O)C3=COCCO3)nc12,val,8,1,1,36562
pos,POS-C024939,Cc1ccc(Cl)cc1N1CCN(C(=O)N2CCCC2)CC1,val,8,1,1,520506
pos,POS-C024954,Cc1ccc(Cl)cc1NC(=O)c1ccnc(OC2CCOC2)c1,val,5,1,1,166246
pos,POS-C024955,Cc1ccc(Cl)cc1NC(=O)c1csc2c1CCCC2,val,8,1,1,126024
pos,POS-C024958,Cc1ccc(Cl)cc1S(=O)(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,val,8,1,1,220223
pos,POS-C024970,Cc1ccc(Cn2cccc(NC(=O)CC3(O)CCCCC3)c2=O)cc1,val,5,1,1,321604
pos,POS-C024976,Cc1ccc(F)c(C(=O)NCC(C)(O)C(=O)O)c1,val,5,1,1,26636
pos,POS-C024978,Cc1ccc(F)c(N2C(=O)NC(C)(Cn3cccn3)C2=O)c1,val,8,1,1,90109
pos,POS-C024981,Cc1ccc(F)c(OCC(=O)N2CCOC3CCCCC32)c1,val,8,1,1,186423
pos,POS-C024983,Cc1ccc(F)cc1C(=O)NC(C)(C)c1cn(C)nn1,val,5,1,1,68447
pos,POS-C024988,Cc1ccc(F)cc1C1(c2noc(CNC(=O)C3CC3)n2)CC1,val,8,1,1,170938
pos,POS-C025013,Cc1ccc(N2C(=O)N(Cc3ccccc3)S(=O)(=O)c3cccnc32)cc1F,val,5,1,1,275302
pos,POS-C025016,Cc1ccc(N2CC(C(=O)N/N=C/c3ccc(Br)cc3)CC2=O)c(C)c1,val,5,1,1,281112
pos,POS-C025019,Cc1ccc(N2CC(C(=O)N3CCN(c4ncnc5c4nnn5C)CC3)CC2=O)cc1C,val,5,1,1,490695
pos,POS-C025032,Cc1ccc(N2CC(C(=O)Oc3cccc4ccccc34)CC2=O)cc1,val,8,1,1,330921
pos,POS-C025041,Cc1ccc(N2CC(N(C)C(=O)Cc3c(C)noc3C)C2)nn1,val,7,1,1,146655
pos,POS-C025053,Cc1ccc(N2CC(N(C)C(=O)c3noc4c3CCCC4)C2)nn1,val,8,1,1,184755
pos,POS-C025056,Cc1ccc(N2CC(N(C)S(=O)(=O)c3nccn3C)C2)nn1,val,8,1,1,452399
pos,POS-C025062,Cc1ccc(N2CC(NC(=O)N3CCCc4ccccc43)CC2=O)cc1,val,8,1,1,487455
pos,POS-C025074,Cc1ccc(N2CCC(C(=O)O)C2=O)cc1C,val,8,1,1,44264
pos,POS-C025076,Cc1ccc(N2CCC(NC(=O)C(C)NC(N)=O)C2=O)cc1,val,5,1,1,106640
pos,POS-C025086,Cc1ccc(N2CCCC2)c(C(=O)NC2CCN(C3CCN(C)C3=O)CC2)c1,val,8,1,1,346106
pos,POS-C025093,Cc1ccc(N2CCN(C(=O)N3CCOCC3)CC2)c(C)c1,val,9,1,1,194359
pos,POS-C025109,Cc1ccc(N=c2oc3c(Cl)cc(Cl)cc3cc2C(N)=O)cc1,val,5,1,1,156370
pos,POS-C025117,Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1,val,12,1,1,361756
pos,POS-C025120,Cc1ccc(NC(=O)C2C3NC(=S)N(C)C2(C)Oc2ccccc23)c(C)c1,val,5,1,1,315654
pos,POS-C025123,Cc1ccc(NC(=O)C2CC2c2ccc(Cl)cc2)cc1C(N)=O,val,5,1,1,528391
pos,POS-C025134,Cc1ccc(NC(=O)CCC(=O)N/N=C/c2cccs2)cc1C,val,5,1,1,524104
pos,POS-C025141,Cc1ccc(NC(=O)CCSc2ccc(Cl)cc2)cc1,val,5,1,1,126003
pos,POS-C025149,Cc1ccc(NC(=O)COc2c(C)n(CCO)ccc2=O)nc1,val,16,1,2,139131
pos,POS-C025152,Cc1ccc(NC(=O)COc2ccccc2C)cc1NC(=O)C1CC1,val,8,1,1,483301
pos,POS-C025157,Cc1ccc(NC(=O)CSc2ccc(-c3ccc(-n4cccn4)cc3)nn2)c(C)c1,val,8,1,1,350273
pos,POS-C025158,Cc1ccc(NC(=O)CSc2nc(=O)cc(N)n2-c2ccccc2)cc1,val,8,1,1,247128
pos,POS-C025166,Cc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl,val,8,1,1,178537
pos,POS-C025179,Cc1ccc(NC(=O)N2CC(c3nc(Cc4ccccc4)no3)C2)cc1,val,5,1,1,283162
pos,POS-C025180,Cc1ccc(NC(=O)N2CC(n3c(C(C)C)nc4ccccc43)C2)cc1,val,5,1,1,318197
pos,POS-C025186,Cc1ccc(NC(=O)N2CCC[C@H]2c2ccon2)cc1,val,5,1,1,96234
pos,POS-C025189,Cc1ccc(NC(=O)N2CCOC3(CCOCC3)C2)cc1C,val,13,1,2,192516
pos,POS-C025196,Cc1ccc(NC(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1,val,8,1,1,343411
pos,POS-C025200,Cc1ccc(NC(=O)NCCCn2ncccc2=O)c(C)c1,val,5,1,1,519613
pos,POS-C025201,Cc1ccc(NC(=O)NCCNc2ccc(-n3cccn3)nn2)cc1,val,5,1,1,177849
pos,POS-C025206,Cc1ccc(NC(=O)NNC(=O)c2ccc(Br)cc2)cc1,val,5,1,1,86604
pos,POS-C025215,Cc1ccc(NC(=O)Nc2ccccc2)cc1N1CCCC1=O,val,8,1,1,473893
pos,POS-C025221,Cc1ccc(NC(=O)[C@@H](C)N)cc1OCC(F)F,val,5,1,1,29031
pos,POS-C025227,Cc1ccc(NC(=O)c2cc(C(=O)O)nn2C)cc1,val,5,1,1,40377
pos,POS-C025228,Cc1ccc(NC(=O)c2cc(C(C)C)oc2C)c(C)n1,val,5,1,1,142181
pos,POS-C025243,Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1,val,8,1,1,410444
pos,POS-C025249,Cc1ccc(NC(=O)c2cccc3c2-c2ccccc2C3=O)cc1,val,5,1,1,303081
pos,POS-C025253,Cc1ccc(NC(=O)c2ccco2)cc1NC(=O)COc1ccc(Cl)cc1C,val,8,1,1,306343
pos,POS-C025258,Cc1ccc(NC(=O)c2cn(-c3cc(N(C)C)ncn3)cn2)cc1F,val,8,1,1,167048
pos,POS-C025261,Cc1ccc(NC(=O)c2n[nH]nc2-c2ccccc2)cc1Cl,val,5,1,1,118773
pos,POS-C025270,Cc1ccc(NC(=S)NNC(=O)c2c(Cl)c(C)nn2C)cc1,val,8,1,1,65469
pos,POS-C025280,Cc1ccc(NCCNS(=O)(=O)c2cc(C)c(C)cc2C)nn1,val,8,1,1,149297
pos,POS-C025285,Cc1ccc(NS(=O)(=O)CC23CCC(CC2=O)C3(C)C)cc1C,val,5,1,1,234250
pos,POS-C025286,Cc1ccc(NS(=O)(=O)Cc2ccc(Br)cc2)nc1,val,5,1,1,39127
pos,POS-C025307,Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl,val,5,1,1,456137
pos,POS-C025313,Cc1ccc(Nc2nc(Nc3ccccc3)c3cnn(C)c3n2)cc1C,val,7,1,1,283536
pos,POS-C025335,Cc1ccc(OC(C)C(=O)Nc2ccc3ccccc3c2)c(C)c1,val,5,1,1,541998
pos,POS-C025338,Cc1ccc(OC2CCCN(C(=O)C3CC(=O)N(C)C3)C2)nn1,val,8,1,1,149442
pos,POS-C025343,Cc1ccc(OC2CCCN(C(=O)c3ccsc3)C2)nn1,val,5,1,1,96392
pos,POS-C025372,Cc1ccc(OCC(=O)NCC2CC(=O)N(c3ccc(F)cc3)C2)cc1,val,8,1,1,482601
pos,POS-C025373,Cc1ccc(OCC(=O)NCCCNC(=O)c2cccnc2)cc1,val,8,1,1,221244
pos,POS-C025377,Cc1ccc(OCC(=O)Nc2c(Cl)ccc3nsnc23)cc1C,val,5,1,1,119993
pos,POS-C025381,Cc1ccc(OCC(=O)Nc2ncc(-c3ccccn3)s2)c(C)c1,val,8,1,1,207106
pos,POS-C025382,Cc1ccc(OCC(O)CN(CCO)Cc2ccccc2)c(C)c1,val,8,1,1,298496
pos,POS-C025391,Cc1ccc(OCC2CCN(C(=O)c3cc(C)c(F)cn3)C2)nn1,val,8,1,1,174941
pos,POS-C025394,Cc1ccc(OCC2CCN(C(=O)c3cccc(Br)c3)C2)nn1,val,5,1,1,169822
pos,POS-C025396,Cc1ccc(OCC2CCN(S(=O)(=O)Cc3cccc(C(F)(F)F)c3)C2)nn1,val,8,1,1,530066
pos,POS-C025400,Cc1ccc(OCC2CCN(c3nc4ccc(F)cc4o3)C2)nn1,val,5,1,1,166983
pos,POS-C025402,Cc1ccc(OCC2CCN(c3ncccc3C#N)CC2)nn1,val,8,1,1,177111
pos,POS-C025405,Cc1ccc(OCCCC(=O)N2CCCc3ccc(C(N)=O)nc32)cc1C,val,8,1,1,542783
pos,POS-C025406,Cc1ccc(OCCCC(=O)NCCc2ccccc2)c(C)c1,val,8,1,1,295893
pos,POS-C025417,Cc1ccc(OCCn2c(SCCO)nc3c(N)ncnc32)cc1,val,8,1,1,140191
pos,POS-C025421,Cc1ccc(OCc2cccc(C(=O)N3CC(C#N)C3)c2)cn1,val,5,1,1,206792
pos,POS-C025423,Cc1ccc(OCc2nn3c(-c4ccoc4C)nnc3s2)cc1C,val,8,1,1,522854
pos,POS-C025426,Cc1ccc(OCc2nnc3sc(-c4cccs4)nn23)cc1,val,5,1,1,84396
pos,POS-C025439,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)cc1,val,8,1,1,241839
pos,POS-C025441,Cc1ccc(S(=O)(=O)CC(=O)c2ccc3ccccc3c2)cc1,val,5,1,1,242294
pos,POS-C025450,Cc1ccc(S(=O)(=O)Cc2nc(=O)c3ccccc3[nH]2)cc1,val,8,1,1,121208
pos,POS-C025454,Cc1ccc(S(=O)(=O)Cc2noc(C(C)C)n2)cc1C,val,8,1,1,510590
pos,POS-C025464,Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)n3nc(C)cc3C)c2C)cc1,val,5,1,1,320203
pos,POS-C025466,Cc1ccc(S(=O)(=O)N(CC(=O)NC2CCCCCC2)Cc2cccc(C)c2)cc1,val,8,1,1,371307
pos,POS-C025472,Cc1ccc(S(=O)(=O)N(c2nc(N(C)C)nc(N(C)C)n2)n2cnnc2)cc1,val,5,1,1,147069
pos,POS-C025477,Cc1ccc(S(=O)(=O)N2C(=O)CCC2C(=O)N2CCN(c3ccccn3)CC2)cc1,val,8,1,1,318677
pos,POS-C025489,Cc1ccc(S(=O)(=O)N2CCC(n3cnc4ccc(C)cc4c3=O)CC2)cc1,val,5,1,1,315775
pos,POS-C025492,Cc1ccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)cc1F,val,5,1,1,50047
pos,POS-C025498,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)s1,val,8,1,1,4097
pos,POS-C025503,Cc1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1,val,8,1,1,48108
pos,POS-C025507,Cc1ccc(S(=O)(=O)N2CCCc3cc(NC(=O)Cc4ccc(F)cc4)ccc32)cc1,val,8,1,1,364521
pos,POS-C025508,Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN3)CC2)cc1,val,8,1,1,150843
pos,POS-C025512,Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N/N=C/c3cccc4ccccc34)CC2)cc1,val,8,1,1,367387
pos,POS-C025516,Cc1ccc(S(=O)(=O)N2CCOC(CC(=O)O)C2)cc1C,val,5,1,1,74848
pos,POS-C025522,Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)N2CCC2)cc1,val,8,1,1,287137
pos,POS-C025524,Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,val,8,1,1,108734
pos,POS-C025530,Cc1ccc(S(=O)(=O)NC(=O)c2cnn(-c3ccccc3)n2)cc1,val,5,1,1,121569
pos,POS-C025534,Cc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)c(C)c1N(C)S(C)(=O)=O,val,5,1,1,110860
pos,POS-C025543,Cc1ccc(S(=O)(=O)NCC2CC(=O)N(Cc3ccc(F)cc3)C2)c(C)c1,val,8,1,1,289059
pos,POS-C025553,Cc1ccc(S(=O)(=O)NC[Si](C)(C)Cc2ccccc2)cc1,val,5,1,1,191689
pos,POS-C025563,Cc1ccc(S(=O)(=O)Nc2c(C)nc(N3CCCC3)nc2C)cc1,val,8,1,1,188276
pos,POS-C025572,Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CN(C(=O)c2ccco2)CC3)c(C)c1,val,8,1,1,334247
pos,POS-C025581,Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(/C=C/c3ccc(N(C)C(=O)OC(C)(C)C)cc3)cn2)cc1,val,8,1,1,411019
pos,POS-C025586,Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCCC2)cc1C,val,8,1,1,313096
pos,POS-C025590,Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCCC2)c2cc(Cl)ccc23)cc1C,val,3,1,1,307873
pos,POS-C025594,Cc1ccc(S(=O)(=O)n2ccn(CC(=O)Nc3cccc(F)c3)c2=O)cc1,val,5,1,1,203740
pos,POS-C025598,Cc1ccc(S(C)(=O)=O)cc1C(=O)Nc1ccc(-c2nc3c(F)cccc3[nH]2)cc1,val,6,1,1,329175
pos,POS-C025599,Cc1ccc(S(C)=NS(=O)(=O)c2ccc(C)cc2)cc1,val,8,1,1,97745
pos,POS-C025608,Cc1ccc(SCCC(=O)NCCC2=CCCCC2)cc1,val,8,1,1,234408
pos,POS-C025623,Cc1ccc(Sc2nccnc2N2CCCC(C(=O)N3CCN(c4cccc(C)c4)CC3)C2)cc1,val,8,1,1,399635
pos,POS-C025626,Cc1ccc([C@H](N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1,val,4,1,1,491020
pos,POS-C025630,Cc1ccc2[nH]c(-c3nc(CCN(C)C(=O)c4cncc(Br)c4)no3)cc2c1,val,5,1,1,277087
pos,POS-C025642,Cc1ccc2[nH]cc(CCC(=O)N3CCN4C(=O)NC(=O)C4C3)c2c1,val,5,1,1,219012
pos,POS-C025648,Cc1ccc2[nH]nc(C(=O)O)c2c1,val,5,1,1,445497
pos,POS-C025653,Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C,val,15,1,1,160487
pos,POS-C025657,Cc1ccc2c(C(=O)NC3CCN(C)CC3)cc(NC(=O)C(C)C)cc2n1,val,5,1,1,324199
pos,POS-C025667,Cc1ccc2c(Cl)c(C(=O)Nc3nc(C)cs3)sc2c1,val,8,1,1,56268
pos,POS-C025669,Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1,val,10,1,2,512399
pos,POS-C025675,Cc1ccc2c(NC(=O)Cc3ccc(Cl)cc3)cccc2n1,val,6,1,1,527377
pos,POS-C025676,Cc1ccc2c(NC(=O)c3ccc(OC(C)C)cc3)cccc2n1,val,7,1,1,282440
pos,POS-C025678,Cc1ccc2c(NC[C@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1,val,4,1,1,377085
pos,POS-C025687,Cc1ccc2c(c1)C(=O)N(C(C)C(=O)Nc1cccnc1)C2=O,val,5,1,1,466075
pos,POS-C025691,Cc1ccc2c(c1)C(=O)N(CCCC(=O)N1CCC(C(=O)NCc3ccc(F)cc3)CC1)C2=O,val,8,1,1,386179
pos,POS-C025694,Cc1ccc2c(c1)C(O)(CC(=O)c1ccc(C3CCCCC3)cc1)C(=O)N2,val,5,1,1,492525
pos,POS-C025715,Cc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3,val,8,1,1,232878
pos,POS-C025724,Cc1ccc2c(c1CCC(=O)O)CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)C2,val,15,1,1,286261
pos,POS-C025730,Cc1ccc2cc(C(=O)O)ccc2n1,val,6,1,1,448864
pos,POS-C025731,Cc1ccc2cc(C)c(N3CCN(c4ccccn4)CC3)nc2c1,val,9,1,1,287499
pos,POS-C025733,Cc1ccc2cc(CCC(=O)NCCN3CCc4ccccc4C3)c(=O)[nH]c2c1,val,8,1,1,368040
pos,POS-C025743,Cc1ccc2cccc(NC(=O)c3cc4ccccc4o3)c2n1,val,8,1,1,239425
pos,POS-C025757,Cc1ccc2nc(C(=O)N3CCN(c4ccnc(C)n4)CC3)ccc2c1,val,8,1,1,285225
pos,POS-C025765,Cc1ccc2nc(C)c(C(=O)O)cc2c1,val,6,1,1,23032
pos,POS-C025781,Cc1ccc2nc(NC(=O)C3CCN(S(=O)(=O)c4cn(C(C)C)cn4)CC3)sc2c1,val,8,1,1,295663
pos,POS-C025784,Cc1ccc2nc(NC(=O)Cc3ccc4c(c3)CCO4)sc2c1,val,13,1,2,203915
pos,POS-C025790,Cc1ccc2nc(NCCCN)c3ncc(C)n3c2c1,val,8,1,1,103567
pos,POS-C025798,Cc1ccc2nc3sc(C(=O)N4CCN(c5cccc(Cl)c5)CC4)cc3c(=O)n2c1,val,5,1,1,329949
pos,POS-C025799,Cc1ccc2nc3sc(C(=O)NCC4CCCO4)cc3c(=O)n2c1,val,10,1,2,167939
pos,POS-C025800,Cc1ccc2ncc(C(=O)N3CCc4ccccc4C3)c(=O)n2c1,val,8,1,1,533048
pos,POS-C025802,Cc1ccc2ncc(C(=O)Nc3ccc4c(c3)OCCO4)c(=O)n2c1,val,5,1,1,202185
pos,POS-C025806,Cc1ccc2ncccc2c1S(=O)(=O)N1CCNC(=O)C1c1ccc(C(F)(F)F)cc1,val,5,1,1,305057
pos,POS-C025818,Cc1ccc2oc(C(=O)N3CCCCC3c3ncon3)cc2n1,val,8,1,1,128181
pos,POS-C025819,Cc1ccc2oc(C(=O)NC3CCC(=O)NC3=O)cc2c1,val,5,1,1,88055
pos,POS-C025829,Cc1ccc2oc(NC3CCC(=O)NC3=O)nc2c1,val,8,1,1,40382
pos,POS-C025834,Cc1ccc2sc(N(Cc3ccccn3)C(=O)Cn3c(=O)oc4ccccc43)nc2c1C,val,4,1,1,362534
pos,POS-C025837,Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1,val,6,1,1,284876
pos,POS-C025841,Cc1cccc(-c2[nH]ncc2-c2ccc(F)c(-c3cnn(CCO)c3)c2)n1,val,4,1,1,277623
pos,POS-C025842,Cc1cccc(-c2[nH]ncc2-c2ccc3ncccc3n2)n1,val,18,1,1,158109
pos,POS-C025855,Cc1cccc(-c2nc(C(=O)N3CC(=O)N(C)C(C)C3)c(C)[nH]2)c1,val,8,1,1,225376
pos,POS-C025862,Cc1cccc(-c2nc(NC(=O)CSC(C)(C)C)n[nH]2)n1,val,8,1,1,74349
pos,POS-C025868,Cc1cccc(-c2nc3nc(C)cc(Nc4cccc5nsnc45)n3n2)c1,val,5,1,1,240684
pos,POS-C025870,Cc1cccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)c2ccnn2C)c1,val,15,1,2,316307
pos,POS-C025876,Cc1cccc(-c2nnc(C(C)N(C)CC3CCOCC3)o2)c1,val,8,1,1,232951
pos,POS-C025877,Cc1cccc(-c2nnc(C)c(N3CCC4(CC3)OCCO4)n2)c1,val,7,1,1,225623
pos,POS-C025886,Cc1cccc(-c2noc(C3CCCN3C(=O)CNC(=O)c3cccs3)n2)c1,val,8,1,1,283390
pos,POS-C025892,Cc1cccc(-n2c(-c3ccccc3)nc3ccccc3c2=O)c1C,val,6,1,1,329354
pos,POS-C025903,Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1,val,10,1,2,521642
pos,POS-C025950,Cc1cccc(C(=O)Nc2ccc(-c3ccc(CO)o3)c(Cl)c2)c1,val,5,1,1,241106
pos,POS-C025954,Cc1cccc(C(=O)Nc2ccc(NCc3cccnc3)cc2)c1,val,8,1,1,538089
pos,POS-C025957,Cc1cccc(C(=O)Nc2ncc(CN3CCOCC3)s2)c1,val,8,1,1,138219
pos,POS-C025959,Cc1cccc(C(=O)O)c1NC(=O)c1ccco1,val,8,1,1,506894
pos,POS-C025960,Cc1cccc(C(=O)O)c1NC(=O)c1ccncc1,val,8,1,1,453517
pos,POS-C025962,Cc1cccc(C(C(=O)O)N2CCNCC2)c1,val,8,1,1,48765
pos,POS-C025965,Cc1cccc(C(CNC(=O)C2C3CCCC32)N2CCOCC2)c1,val,8,1,1,540487
pos,POS-C025974,Cc1cccc(C)c1-n1nnnc1SCC(=O)N1CCOCC1,val,5,1,1,514282
pos,POS-C025979,Cc1cccc(C)c1CNC(=O)c1cn(CC(=O)O)nn1,val,5,1,1,67237
pos,POS-C025980,Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12,val,8,1,1,543302
pos,POS-C025988,Cc1cccc(C)c1NC(=O)C1CC(=O)N(Cc2ccccc2)C1,val,8,1,1,286963
pos,POS-C025995,Cc1cccc(C)c1NC(=O)CNC(=O)c1cnn(Cc2ccccc2)c1C,val,5,1,1,338014
pos,POS-C025997,Cc1cccc(C)c1NC(=O)CSc1nc(=O)c2ccccc2[nH]1,val,8,1,1,207311
pos,POS-C026006,Cc1cccc(C)c1OCC(=O)NCC(c1ccco1)N1CCCC1,val,16,1,2,296578
pos,POS-C026008,Cc1cccc(C)c1OCC(=O)Nc1cccc(NC(=O)COc2c(C)cccc2C)c1,val,5,1,1,386231
pos,POS-C026013,Cc1cccc(C)c1OCC(O)CSc1ccccn1,val,8,1,1,140662
pos,POS-C026020,Cc1cccc(C2(CNC(=O)CC3C=CS(=O)(=O)C3)CCCC2)c1,val,8,1,1,480716
pos,POS-C026026,Cc1cccc(C2CCCN2C(=O)NCc2ccc(S(C)(=O)=O)cc2)n1,val,8,1,1,262352
pos,POS-C026038,Cc1cccc(CC(=O)N2CCCC(COc3ccncc3)C2)c1,val,8,1,1,292502
pos,POS-C026052,Cc1cccc(CC(=O)NCc2cccc(Oc3ccccn3)c2)c1,val,8,1,1,308504
pos,POS-C026064,Cc1cccc(CCNC(=S)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)c1,val,8,1,1,495346
pos,POS-C026074,Cc1cccc(CNC2(C(N)=O)CCS(=O)(=O)CC2)c1,val,5,1,1,75324
pos,POS-C026083,Cc1cccc(CS(=O)(=O)NCC(c2ccco2)n2cccn2)c1,val,5,1,1,176162
pos,POS-C026085,Cc1cccc(CS(=O)(=O)NCc2ccc(-c3ccnn3C)o2)c1,val,8,1,1,176214
pos,POS-C026091,Cc1cccc(CS(=O)(=O)Nc2cnn(C3CCOCC3)c2)c1,val,5,1,1,145849
pos,POS-C026097,Cc1cccc(Cn2cc(C(=O)O)c(S(=O)(=O)N3CCSCC3)n2)c1,val,5,1,1,139464
pos,POS-C026098,Cc1cccc(Cn2cc(C(=O)O)cn2)c1,val,8,1,1,24213
pos,POS-C026101,Cc1cccc(Cn2nc(C)c3c([N+](=O)[O-])cccc32)n1,val,8,1,1,456655
pos,POS-C026104,Cc1cccc(Cn2nnc(-c3nnc(SCc4ccc(F)cc4)n3CC3CCCO3)c2N)c1,val,8,1,1,367099
pos,POS-C026117,Cc1cccc(N(CC(=O)NC2CCCC2)S(C)(=O)=O)c1C,val,5,1,1,464453
pos,POS-C026121,Cc1cccc(N2CC(C(=O)Nc3ccnn3C(C)(C)C)CC2=O)c1C,val,5,1,1,296788
pos,POS-C026130,Cc1cccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)CC2)c1C,val,8,1,1,369700
pos,POS-C026138,Cc1cccc(N2CCN(C(=O)c3cc(C4CC4)[nH]n3)CC2)c1C,val,8,1,1,264812
pos,POS-C026141,Cc1cccc(N2CCN(C(=O)c3cn4c(n3)CCCC4)CC2)c1C,val,8,1,1,540241
pos,POS-C026142,Cc1cccc(N2CCN(C(=O)c3csc(C(=O)NC4CC4)n3)CC2)c1,val,8,1,1,260214
pos,POS-C026143,Cc1cccc(N2CCN(C(=O)c3ncnc(C)c3C)CC2)c1C,val,16,1,2,264727
pos,POS-C026168,Cc1cccc(NC(=O)COc2ccc(-c3ccccc3)cc2)c1C,val,5,1,1,333119
pos,POS-C026173,Cc1cccc(NC(=O)Cn2c(=O)n(-c3ccccc3)c3ncccc32)c1C,val,5,1,1,331899
pos,POS-C026174,Cc1cccc(NC(=O)Cn2cnc3c(c2=O)CCCC3)c1C,val,7,1,1,530625
pos,POS-C026183,Cc1cccc(NC(=O)N2CCCC(Oc3nc(C)cc(C)n3)C2)c1,val,5,1,1,265459
pos,POS-C026184,Cc1cccc(NC(=O)N2CCC[C@@H]2C(=O)O)c1,val,8,1,1,45528
pos,POS-C026195,Cc1cccc(NC(=O)Nc2c(C)nc3ccccn3c2=O)c1C,val,5,1,1,473093
pos,POS-C026206,Cc1cccc(NC(=O)c2cccc(NC(=O)c3cccs3)c2)c1,val,9,1,1,241589
pos,POS-C026207,Cc1cccc(NC(=O)c2cccc3c2C(=O)c2ccccc2-3)c1,val,8,1,1,303086
pos,POS-C026212,Cc1cccc(NC(=S)NC(=O)CC2CC(C)(C)OC2=O)c1,val,8,1,1,142700
pos,POS-C026213,Cc1cccc(NC(=S)NC(=O)c2cc3ccccc3o2)n1,val,5,1,1,119338
pos,POS-C026215,Cc1cccc(NC(=S)NNC(=O)c2ccc3c(c2)OCO3)c1,val,5,1,1,516473
pos,POS-C026219,Cc1cccc(NC2CCN(c3cccc([N+](=O)[O-])c3)C2=O)c1,val,8,1,1,167590
pos,POS-C026226,Cc1cccc(Nc2ccc(N3CCN(C(=O)c4cccc(C(F)(F)F)c4)CC3)nn2)n1,val,5,1,1,332592
pos,POS-C026236,Cc1cccc(O)c1NC(=O)c1cncc(-c2ccc3c(c2)CCO3)c1,val,6,1,1,305391
pos,POS-C026237,Cc1cccc(OC(=O)c2cncc(Br)c2)c1C,val,4,1,1,57030
pos,POS-C026247,Cc1cccc(OC2CCN(S(=O)(=O)c3ccc(F)cc3)C2)n1,val,8,1,1,130566
pos,POS-C026265,Cc1cccc(OCC(=O)Nc2ccc3oc4ccccc4c3c2)c1,val,5,1,1,304623
pos,POS-C026289,Cc1cccc(OCc2ccc(C(=O)Nc3ccc(F)cc3)cc2)c1,val,8,1,1,305303
pos,POS-C026290,Cc1cccc(OCc2nc(-c3ccnc(N4CCCC4)c3)no2)c1,val,8,1,1,254006
pos,POS-C026295,Cc1cccc(Oc2cnc(=O)[nH]c2)c1,val,5,1,1,503980
pos,POS-C026300,Cc1cccc(S(=O)(=O)N2CCCCC2c2ccn[nH]2)c1,val,8,1,1,102804
pos,POS-C026303,Cc1cccc([C@@H](CO)NC(=O)[C@@H](C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1,val,8,1,1,497848
pos,POS-C026308,Cc1cccc2[nH]cc(CCC(=O)O)c12,val,5,1,1,449596
pos,POS-C026320,Cc1cccc2c1CCNC2C(=O)O,val,8,1,1,14589
pos,POS-C026329,Cc1cccc2cc(C(=O)O)nnc12,val,8,1,1,8062
pos,POS-C026330,Cc1cccc2cc3c(N)c(C(=O)NCc4ccccc4)sc3nc12,val,8,1,1,481572
pos,POS-C026332,Cc1cccc2nc(CNC(=O)C3CCOC3)cn12,val,8,1,1,68706
pos,POS-C026341,Cc1cccc2oc(=O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c12,val,5,1,1,136363
pos,POS-C026343,Cc1cccc2oc(C(=O)NCC3(CF)CCOCC3)cc12,val,8,1,1,179567
pos,POS-C026349,Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12,val,16,1,2,525022
pos,POS-C026351,Cc1cccc2sc(N3CCN(c4ncc(Cl)cn4)CC3)nc12,val,5,1,1,516624
pos,POS-C026352,Cc1cccc2sc(N3CCN(c4ncccc4C#N)CC3)nc12,val,5,1,1,208103
pos,POS-C026354,Cc1cccc2sc(NC(=O)COc3ccc4ccccc4c3)nc12,val,5,1,1,275477
pos,POS-C026357,Cc1cccc2sc(NC(=O)c3nccc(C(F)(F)F)n3)nc12,val,5,1,1,80676
pos,POS-C026359,Cc1cccc2sc3nncn3c12,val,5,1,1,444770
pos,POS-C026378,Cc1ccccc1-c1nc2cnccn2c1NCCC(=O)NC(C)c1cccs1,val,5,1,1,336733
pos,POS-C026382,Cc1ccccc1-c1nnc(CSc2ccc(NC(=O)C3CC3)cc2)o1,val,8,1,1,280169
pos,POS-C026389,Cc1ccccc1-c1noc(CC2CCCN(C(=O)NCc3ccc4c(c3)OCO4)C2)n1,val,5,1,1,367447
pos,POS-C026392,Cc1ccccc1-c1noc(CN2CCOC3(CCc4ccccc43)C2)n1,val,8,1,1,335933
pos,POS-C026394,Cc1ccccc1-c1nsc(SCC(=O)c2ccccc2)n1,val,8,1,1,465928
pos,POS-C026397,Cc1ccccc1-n1c(Cn2ncc3c(N)ncnc32)nc2cccc(C)c2c1=O,val,4,1,1,330798
pos,POS-C026408,Cc1ccccc1-n1ncc(C(=O)O)c1C,val,8,1,1,24245
pos,POS-C026413,Cc1ccccc1-n1ncc2c(NCc3ccc(F)cc3)ncnc21,val,8,1,1,241422
pos,POS-C026415,Cc1ccccc1/C=N/NC(=O)c1c(Br)c(C)nn1C,val,8,1,1,62740
pos,POS-C026416,Cc1ccccc1C(=O)N(Cc1cccs1)C1CCOCC1,val,8,1,1,222658
pos,POS-C026431,Cc1ccccc1C(=O)NC1CCC(C(=O)O)C1,val,8,1,1,70117
pos,POS-C026433,Cc1ccccc1C(=O)NC1CCN(C(=O)c2cnn(C(C)(C)C)c2)CC1,val,8,1,1,324156
pos,POS-C026441,Cc1ccccc1C(=O)NCCc1cnc(-c2ccccc2)nc1,val,8,1,1,538103
pos,POS-C026470,Cc1ccccc1C1(C(=O)N2CCCC(N3CCNC3=O)C2)CCC1,val,16,1,1,297800
pos,POS-C026481,Cc1ccccc1C1CC(N(C(=O)c2ncccc2O)C2CC2)C1,val,8,1,1,286808
pos,POS-C026486,Cc1ccccc1C1CCN(C(=O)c2ccc3n[nH]nc3c2)CC1,val,5,1,1,253563
pos,POS-C026494,Cc1ccccc1CC(=O)N1CCC(c2nc(-c3ccncc3)no2)C1,val,5,1,1,283243
pos,POS-C026497,Cc1ccccc1CC(=O)N1CCN(Cc2nncn2C2CCCCC2)CC1,val,8,1,1,345831
pos,POS-C026500,Cc1ccccc1CC(=O)Nc1ccc(Br)cn1,val,5,1,1,58575
pos,POS-C026518,Cc1ccccc1CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1cccn2cnnc12,val,8,1,1,353743
pos,POS-C026521,Cc1ccccc1CN1CCCC(COc2cc(C#N)ccn2)C1,val,8,1,1,289306
pos,POS-C026524,Cc1ccccc1CNC(=O)CCc1conc1-c1ccccc1,val,8,1,1,282344
pos,POS-C026527,Cc1ccccc1CNc1cc(C(N)=O)ccc1Cl,val,5,1,1,89222
pos,POS-C026533,Cc1ccccc1CSc1n[nH]c(=O)n1CC1CCCO1,val,5,1,1,102778
pos,POS-C026537,Cc1ccccc1CSc1nnc(Cc2ccc(Cl)cc2)n1N,val,8,1,1,523001
pos,POS-C026554,Cc1ccccc1N1CC(C(=O)Nc2ccc3ccccc3c2)CC1=O,val,5,1,1,331565
pos,POS-C026557,Cc1ccccc1N1CC(C(=O)OCc2cc(-c3ccco3)on2)CC1=O,val,8,1,1,278062
pos,POS-C026564,Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1,val,5,1,1,389886
pos,POS-C026567,Cc1ccccc1N=C(N)Nc1ccccc1C,val,8,1,1,96006
pos,POS-C026568,Cc1ccccc1NC(=O)C1CCc2ccccc2N1C(=O)c1ccc2c(c1)C(=O)N(C)C2=O,val,5,1,1,390992
pos,POS-C026586,Cc1ccccc1NC(=O)N1CCSC(c2cccs2)CC1,val,8,1,1,180640
pos,POS-C026591,Cc1ccccc1NC(=O)NCCc1nc(-c2cccs2)cn1C,val,8,1,1,219555
pos,POS-C026594,Cc1ccccc1NC(=O)Nc1cnc(N(C)C)nc1N(C)C,val,8,1,1,520747
pos,POS-C026596,Cc1ccccc1NC(=O)c1cc(C(=O)Nc2ccccc2C)n(C)n1,val,5,1,1,283172
pos,POS-C026600,Cc1ccccc1NC(=O)c1nnn2c1c(=O)[nH]c1cc(F)ccc12,val,5,1,1,521637
pos,POS-C026602,Cc1ccccc1NC(C(=O)O)c1ccc(Cl)cc1,val,5,1,1,87214
pos,POS-C026604,Cc1ccccc1NCc1nnc(SCC(=O)c2cccs2)o1,val,5,1,1,124285
pos,POS-C026618,Cc1ccccc1OCC(=O)N1CCC(c2ccsc2)CC1,val,8,1,1,222700
pos,POS-C026620,Cc1ccccc1OCC(=O)N1CCCC(Oc2ccncn2)C1,val,5,1,1,221329
pos,POS-C026630,Cc1ccccc1OCC(=O)NCC1(c2ccsc2)CCOCC1,val,5,1,1,535474
pos,POS-C026632,Cc1ccccc1OCC(=O)NCC1CCN(c2ccncc2)CC1,val,9,1,1,295069
pos,POS-C026638,Cc1ccccc1OCC(=O)NCc1ccc(-c2cccs2)o1,val,5,1,1,208227
pos,POS-C026639,Cc1ccccc1OCC(=O)NCc1cncc(-c2ccsc2)c1,val,8,1,1,246172
pos,POS-C026643,Cc1ccccc1OCC(=O)Nc1cnn(CC2CCCCO2)c1,val,8,1,1,228354
pos,POS-C026646,Cc1ccccc1OCC(O)Cn1cc(C(N)C2CCCO2)nn1,val,8,1,1,193351
pos,POS-C026650,Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N(C)C)o2)o1,val,10,1,1,207324
pos,POS-C026652,Cc1ccccc1OCc1nc(C#N)c(NCCN2CCOCC2)o1,val,8,1,1,225902
pos,POS-C026671,Cc1cccn2cc(-c3ccccc3NC(=O)Cn3cccn3)nc12,val,8,1,1,243960
pos,POS-C026676,Cc1cccn2ncc(C(=O)O)c12,val,8,1,1,445410
pos,POS-C026683,Cc1cccnc1NC(=O)Cn1cnc(-c2ccccc2)cc1=O,val,8,1,1,204753
pos,POS-C026684,Cc1cccnc1NC(=O)NC1CC(=O)N(c2cccc(F)c2)C1,val,5,1,1,166970
pos,POS-C026710,Cc1ccn(-c2cc(-c3cccs3)cc(-n3ccc(C)n3)n2)n1,val,11,1,2,162870
pos,POS-C026719,Cc1ccn(-c2ccccc2C(=O)O)n1,val,9,1,1,503799
pos,POS-C026721,Cc1ccn(C(C)(C)C(=O)O)n1,val,8,1,1,558451
pos,POS-C026743,Cc1ccn2c(C(=O)N(C)Cc3cccc(C(F)(F)F)c3)c(C)nc2c1,val,6,1,1,245163
pos,POS-C026750,Cc1ccn2cc(-c3ccc(NC(=O)CCC4CCCC4)cc3)nc2n1,val,5,1,1,318226
pos,POS-C026754,Cc1ccn2cc(C(=O)NC3CCN(Cc4ccccc4)CC3)nc2c1,val,5,1,1,318210
pos,POS-C026769,Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,val,10,1,2,461445
pos,POS-C026772,Cc1ccnc(C(NC(=O)c2ccsc2C(F)F)C2CC2)n1,val,8,1,1,89682
pos,POS-C026777,Cc1ccnc(N2CC3CN(C(=O)Nc4ccccc4C)CC3C2)n1,val,8,1,1,262926
pos,POS-C026784,Cc1ccnc(N2CC3CN(c4nc5ccc(F)cc5o4)CC3C2)n1,val,5,1,1,209755
pos,POS-C026797,Cc1ccnc(NC(=O)C(C)Oc2ccc(Cl)cc2Cl)c1,val,8,1,1,86737
pos,POS-C026800,Cc1ccnc(NC(=O)CN(C)C(=O)C2CCCC2)c1,val,8,1,1,108251
pos,POS-C026818,Cc1ccnc(SCC(=O)N2c3ccccc3CCc3ccccc32)n1,val,8,1,1,307410
pos,POS-C026828,Cc1ccncc1CC(=O)N1CCC([C@@H]2CC[C@H](C(=O)O)O2)CC1,val,5,1,1,231160
pos,POS-C026837,Cc1ccncc1NC(=O)Cc1cc(Cl)c2c(c1)OCCO2,val,5,1,1,516221
pos,POS-C026844,Cc1ccnn1-c1ccccc1NCc1nccn1C,val,8,1,1,97225
pos,POS-C026845,Cc1ccnn1C(C)C(=O)O,val,8,1,1,557744
pos,POS-C026848,Cc1ccoc1C(=O)NC1CCC(C(=O)O)C1,val,8,1,1,450284
pos,POS-C026850,Cc1ccoc1C(=O)Nc1cc(Cl)cc(C(=O)O)c1,val,5,1,1,35996
pos,POS-C026851,Cc1ccoc1CN(C)C(=O)c1ccc2c(c1)[nH]c(=O)n2C1CCCC1,val,8,1,1,289742
pos,POS-C026858,Cc1ccsc1C(=O)N/N=C/c1c(Cl)cccc1Cl,val,8,1,1,450972
pos,POS-C026860,Cc1ccsc1C(=O)NCC(=O)Nc1nc2ccccc2[nH]1,val,8,1,1,88351
pos,POS-C026861,Cc1ccsc1C(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1,val,8,1,2,36403
pos,POS-C026864,Cc1ccsc1C(=O)Nc1cnc(-c2ccc(Cl)cc2)nc1,val,8,1,1,117185
pos,POS-C026865,Cc1ccsc1C(=O)Nc1cnc(N2CCCCC2)nc1,val,6,1,1,101205
pos,POS-C026868,Cc1ccsc1C1CC(c2ccc(F)cc2)=NN1C(=O)c1ccco1,val,5,1,1,240081
pos,POS-C026886,Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,val,5,1,1,523140
pos,POS-C026893,Cc1cn(C)nc1C(=O)Nc1nc(-c2ccc(Cl)cc2)cs1,val,8,1,1,85429
pos,POS-C026900,Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O,val,5,1,1,4612
pos,POS-C026902,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1N,val,13,1,1,4960
pos,POS-C026903,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O,val,5,1,1,4880
pos,POS-C026910,Cc1cn2c(nc3c2c(=O)n(CCN2CCCCC2)c(=O)n3C)o1,val,6,1,1,146794
pos,POS-C026913,Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1ccc(OCCN2CCCCC2)cc1,val,5,1,1,358019
pos,POS-C026915,Cc1cn2c3c(=O)n(CC(=O)c4ccc(F)cc4)c(=O)n(C)c3nc2n1CC1CCCO1,val,4,1,1,333869
pos,POS-C026928,Cc1cn2nc(OCC3CCN(C(=O)CC4COc5ccccc5O4)CC3)ccc2n1,val,8,1,1,356267
pos,POS-C026944,Cc1cnc(-c2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c3c2C(=O)NC3)[nH]1,val,8,1,1,383185
pos,POS-C026947,Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1,val,8,1,1,353985
pos,POS-C026948,Cc1cnc(-c2ccn(C)n2)nc1C(=O)O,val,8,1,1,696
pos,POS-C026951,Cc1cnc(/C(=C/N(C)C)C(=O)c2ccc(Cl)cc2Cl)[nH]1,val,5,1,1,89100
pos,POS-C026953,Cc1cnc(C(=O)N(C)CCN2CCOCC2)cn1,val,8,1,1,51442
pos,POS-C026963,Cc1cnc(C(=O)NCCc2nc(-c3ccccn3)cs2)cn1,val,8,1,1,461976
pos,POS-C026964,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,val,16,1,1,419523
pos,POS-C026967,Cc1cnc(C(C)NC(=O)[C@H]2CCCC(=O)N2)s1,val,5,1,1,506016
pos,POS-C026988,Cc1cnc(N(C)C2CCCN(Cc3cccc(C#N)c3)C2)nc1,val,8,1,1,262669
pos,POS-C027010,Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1,val,5,1,1,332103
pos,POS-C027013,Cc1cnc(NC(=O)c2ccccc2OCC2CC2)s1,val,8,1,1,93352
pos,POS-C027014,Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)N[C@H](CN)c2cc(F)cc(Cl)c2)c1,val,8,1,1,338981
pos,POS-C027022,Cc1cnc(OC2CCN(C(=O)C(C)Oc3ccccc3)CC2)nc1,val,8,1,1,262229
pos,POS-C027034,Cc1cnc(OCC23CCCC2CN(C(=O)c2cc(C4CC4)on2)C3)nc1,val,5,1,1,293334
pos,POS-C027036,Cc1cnc(OCC23CCCC2CN(C(=O)c2ccc(=O)n(C(C)C)n2)C3)nc1,val,8,1,1,543688
pos,POS-C027051,Cc1cnc(OCC2CCCN(c3ccnc4ccccc34)C2)nc1,val,8,1,1,539558
pos,POS-C027054,Cc1cnc(OCC2CCCN(c3nc(C)ns3)C2)nc1,val,8,1,1,74394
pos,POS-C027067,Cc1cnc2c(c1SCc1ccccc1F)c(=O)n(C)c(=O)n2C,val,8,1,1,522681
pos,POS-C027079,Cc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C(C)C)c3n2)c1,val,8,1,1,366786
pos,POS-C027084,Cc1cncc(C(=O)N[C@H](CC(C)C)C(=O)O)c1,val,8,1,1,48809
pos,POS-C027088,Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1,val,8,1,1,550938
pos,POS-C027091,Cc1cncc2cccc(S(=O)(=O)N3CCCNC[C@@H]3C)c12,val,5,1,1,519934
pos,POS-C027101,Cc1cnccc1OCC1CCN(C(=O)c2cnccn2)CC1,val,8,1,1,181140
pos,POS-C027106,Cc1cnccc1OCC1CCN(c2cccnc2C#N)CC1,val,7,1,1,218448
pos,POS-C027111,Cc1cnccc1OCC1CCN(c2ncncc2F)CC1,val,8,1,1,137517
pos,POS-C027113,Cc1cncnc1-c1noc(CC2CCN(CC(F)F)CC2)n1,val,8,1,1,102166
pos,POS-C027114,Cc1cncnc1N1CC2CN(c3cccnc3C#N)CC2C1,val,5,1,1,173096
pos,POS-C027115,Cc1cncnc1N1CC2CN(c3nc4cnccc4s3)CC2C1,val,11,1,2,173461
pos,POS-C027122,Cc1cnn(-c2cc(N3CCN(C(=O)C4CCCO4)CC3)ncn2)c1,val,5,1,1,189133
pos,POS-C027131,Cc1cnn(-c2ccc(C(=O)O)cc2)c1,val,8,1,1,503940
pos,POS-C027141,Cc1cnn(C)c1S(=O)(=O)NC1CCN(CC(F)(F)F)CC1,val,5,1,1,31970
pos,POS-C027142,Cc1cnn(C)c1S(=O)(=O)NCC(C(=O)O)c1ccccc1,val,5,1,1,69399
pos,POS-C027143,Cc1cnn(C)c1S(=O)(=O)NCC(Cc1ccccn1)C(=O)O,val,7,1,1,454775
pos,POS-C027154,Cc1cnn(C2CC3CCC(C2)N3C(=O)Nc2c(F)cccc2F)c1,val,8,1,1,216467
pos,POS-C027157,Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1,val,16,1,2,526848
pos,POS-C027160,Cc1cnn(C2CC3CCC(C2)N3S(=O)(=O)c2cn(C)cn2)c1,val,8,1,1,460094
pos,POS-C027162,Cc1cnn(C2CCCN(C(=O)c3ccnc4c(C(N)=O)cnn34)C2)c1,val,5,1,1,468816
pos,POS-C027176,Cc1cnn(CC2CN(C(=O)c3cc(Br)cs3)C2)c1,val,10,1,2,41044
pos,POS-C027177,Cc1cnn(CC2CN(C(=O)c3cc(Cl)cc(Cl)c3)C2)c1,val,5,1,1,89095
pos,POS-C027185,Cc1cnn(CC2CN(S(=O)(=O)CCc3ccccc3)C2)c1,val,8,1,1,520065
pos,POS-C027201,Cc1coc(C)c1C(=O)NCC(=O)NC1CCCCC1,val,5,1,1,110243
pos,POS-C027209,Cc1cs/c(=N\C(=O)c2ccccc2)n1CCc1ccccc1,val,8,1,1,478503
pos,POS-C027211,Cc1csc(-c2c(N)nn3c(-c4ccccc4)ccnc23)n1,val,5,1,1,119603
pos,POS-C027212,Cc1csc(-c2cc(S(=O)(=O)N3CCN(c4ncccn4)CC3)c(C)n2C)n1,val,5,1,1,226412
pos,POS-C027217,Cc1csc(-c2cc(S(=O)(=O)Nc3cc(F)ccc3Cl)cn2CC(=O)N2CCCC2)n1,val,8,1,1,281351
pos,POS-C027236,Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,val,13,1,1,453779
pos,POS-C027268,Cc1csc(CCNC(=O)CC(c2ccsc2)n2cccc2)n1,val,8,1,1,176688
pos,POS-C027270,Cc1csc(CCNC(=O)c2sc(Cl)nc2-c2ccccc2)n1,val,5,1,1,515893
pos,POS-C027272,Cc1csc(CN2CCN(C(=O)Cc3cccs3)CC2)n1,val,8,1,1,103551
pos,POS-C027283,Cc1csc(NC(=O)CN2CCC3(CC2)NC(=O)N(Cc2ccccc2)C3=O)n1,val,8,1,1,290756
pos,POS-C027288,Cc1csc(NC(=O)N2CCCC3(CCCCC3)C2)n1,val,8,1,1,112752
pos,POS-C027289,Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,val,16,1,2,544491
pos,POS-C027293,Cc1csc(SCC(=O)Nc2c(Cl)cccc2Cl)n1,val,8,1,1,21524
pos,POS-C027303,Cc1csc2c(N3CCN(c4ncccn4)CC3)ncnc12,val,8,1,1,458013
pos,POS-C027305,Cc1csc2c(N[C@@H](C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12,val,8,1,1,288681
pos,POS-C027308,Cc1csc2ncc(C(=O)O)c(=O)n12,val,5,1,1,502269
pos,POS-C027309,Cc1csc2ncc(C(=O)O)n12,val,8,1,1,432859
pos,POS-C027311,Cc1cscc1NC(=O)N1CCC(O)(C(F)(F)F)CC1,val,8,1,1,27520
pos,POS-C027315,Cc1n[nH]c(=O)c(C(=O)O)c1C,val,5,1,1,433874
pos,POS-C027316,Cc1n[nH]c(=O)c2nn(-c3cccc(C(F)(F)F)c3)c(C)c12,val,6,1,1,56402
pos,POS-C027331,Cc1n[nH]c(C)c1CC(=O)N1CCC(c2ccccc2F)CC1,val,7,1,1,223776
pos,POS-C027334,Cc1n[nH]c(C)c1CC(=O)N1CCOC(CC(=O)O)C1,val,8,1,1,50377
pos,POS-C027345,Cc1n[nH]c(C)c1CCC(=O)N1CC(C)c2ccccc21,val,8,1,1,182813
pos,POS-C027347,Cc1n[nH]c(C)c1CCC(=O)N1CCC(N2CCCC2)C1,val,5,1,1,154235
pos,POS-C027354,Cc1n[nH]c(C)c1CNC(=O)CCc1nc(=O)c2ccccc2[nH]1,val,5,1,1,177510
pos,POS-C027356,Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C,val,5,1,1,323491
pos,POS-C027357,Cc1n[nH]c(C)c1NC(=O)C1CC(=O)N(c2ccccc2)C1,val,8,1,1,462683
pos,POS-C027373,Cc1n[nH]c(SCC(=O)Nc2ccccc2)nc1=O,val,5,1,1,24593
pos,POS-C027381,Cc1nc(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n[nH]1,val,10,1,1,496908
pos,POS-C027393,Cc1nc(-c2cc3cccc(C)c3nc2NCCc2ccccn2)no1,val,13,1,1,280555
pos,POS-C027402,Cc1nc(-c2ccc(CC(=O)O)cc2)cs1,val,5,1,1,23090
pos,POS-C027404,Cc1nc(-c2ccc(F)cc2)nc(OCCCN2CCCCC2)c1Cl,val,8,1,1,480113
pos,POS-C027408,Cc1nc(-c2ccc(NC(=O)CN3C(=O)NC(C)(c4ccc5ccccc5c4)C3=O)cc2)n[nH]1,val,8,1,1,374666
pos,POS-C027419,Cc1nc(-c2ccc3c(c2)n(CC(=O)NC2CC2)c(=O)n3C(C)C)no1,val,5,1,1,222358
pos,POS-C027420,Cc1nc(-c2cccc(-c3noc(COc4ccc(F)cc4)n3)c2)cs1,val,8,1,1,239370
pos,POS-C027424,Cc1nc(-c2cccc(NC(=O)NCCC3CCN(C)CC3)c2)no1,val,5,1,1,233796
pos,POS-C027441,Cc1nc(-c2ccccc2)ncc1C(=O)NC1CCC(CO)CC1,val,8,1,1,480229
pos,POS-C027447,Cc1nc(-c2ccccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O,val,8,1,1,469579
pos,POS-C027455,Cc1nc(-c2ccccc2F)sc1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,val,5,1,1,329201
pos,POS-C027458,Cc1nc(-c2ccccc2NC(=O)NC2CCC2)cs1,val,5,1,1,97095
pos,POS-C027459,Cc1nc(-c2ccccc2NC(=O)c2ccc3nccnc3c2)cs1,val,5,1,1,477763
pos,POS-C027462,Cc1nc(-c2cccnc2)[nH]c(=O)c1CC(=O)NC(C)C1CC1,val,5,1,1,180979
pos,POS-C027469,Cc1nc(-c2ccco2)sc1CNC(=O)NCc1ccc(F)cc1,val,5,1,1,522689
pos,POS-C027472,Cc1nc(-c2cccs2)c(CCC(=O)NC2CCCC2)s1,val,8,1,1,143174
pos,POS-C027487,Cc1nc(-c2cnn(C)c2)sc1C(=O)O,val,8,1,1,446412
pos,POS-C027489,Cc1nc(-c2nc3c(s2)CN(C(=O)COc2ccc(Cl)cc2)CC3)cs1,val,5,1,1,203291
pos,POS-C027492,Cc1nc(-c2ncccn2)sc1C(=O)OC(C)c1ccncc1,val,8,1,1,515970
pos,POS-C027501,Cc1nc(-n2cccc2)sc1C(=O)N1CC(n2ccnn2)C1,val,8,1,1,62200
pos,POS-C027509,Cc1nc(-n2cccc2)sc1C(=O)Nc1cnn(CC2CCCCO2)c1,val,8,1,1,222263
pos,POS-C027511,Cc1nc(-n2cnc3ccccc32)c2c3c(sc2n1)CCC3,val,6,1,1,465976
pos,POS-C027517,Cc1nc(=O)c2cccc(O)c2[nH]1,val,5,1,1,445509
pos,POS-C027520,Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1,val,6,1,1,238836
pos,POS-C027523,Cc1nc(C(=O)N(C)C)ccc1C(=O)O,val,8,1,1,446856
pos,POS-C027525,Cc1nc(C(=O)N(C)CC(C)O)ccc1C(=O)O,val,5,1,1,29514
pos,POS-C027543,Cc1nc(C(=O)N2C[C@H]3COC[C@@]3(C(=O)O)C2)c[nH]1,val,5,1,1,27840
pos,POS-C027547,Cc1nc(C(=O)NC2(C(=O)O)CCSC2)cs1,val,8,1,1,2692
pos,POS-C027565,Cc1nc(C(=O)O)c(-c2ccc(F)cc2)s1,val,8,1,1,20100
pos,POS-C027569,Cc1nc(C(=O)O)c2ccccn12,val,8,1,1,445389
pos,POS-C027586,Cc1nc(C(C)C)ccc1C(=O)N1CCC(Oc2ccccn2)C1,val,8,1,1,480216
pos,POS-C027588,Cc1nc(C(C)C)oc1C(=O)N1CC(C)Oc2c(Cl)cccc21,val,8,1,1,174042
pos,POS-C027593,Cc1nc(C(F)F)cc(N2CCN(Cc3ncon3)CC2)n1,val,8,1,1,45067
pos,POS-C027597,Cc1nc(C(NC(=O)C2CC2c2ccc(C(F)(F)F)cc2)c2ccccc2)n[nH]1,val,8,1,1,485952
pos,POS-C027599,Cc1nc(C)c(-c2ccc(=O)n(CC3CCNCC3)n2)s1,val,16,1,2,106993
pos,POS-C027609,Cc1nc(C)c(C(=O)N2CCC(COc3ncccc3C)CC2)s1,val,8,1,1,227874
pos,POS-C027616,Cc1nc(C)c(C(=O)N2CCCCC(c3ccc(Cl)cc3)C2)s1,val,6,1,1,220154
pos,POS-C027619,Cc1nc(C)c(C(=O)NC(C)(C(=O)O)C(C)C)s1,val,8,1,1,31372
pos,POS-C027620,Cc1nc(C)c(C(=O)NC2CCC(Oc3ccccn3)CC2)s1,val,8,1,1,525528
pos,POS-C027654,Cc1nc(C)c(CN2CCCC(C(=O)N3CCSCC3)C2)s1,val,8,1,1,153689
pos,POS-C027665,Cc1nc(C)c(F)c(N2CCN(c3nc4ccccc4s3)CC2)n1,val,8,1,1,171210
pos,POS-C027674,Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2,val,15,1,1,350294
pos,POS-C027675,Cc1nc(C)c2c(n1)N(Cc1ccc(Br)cc1)C(=O)CC2,val,8,1,1,125334
pos,POS-C027678,Cc1nc(C)n(C(C)CNC(=O)c2ccc3c(c2)OCO3)n1,val,8,1,1,100774
pos,POS-C027679,Cc1nc(C)n(C(C)CNC(=O)c2cccc(Br)c2)n1,val,5,1,1,67920
pos,POS-C027686,Cc1nc(C2(NC(=O)CC(C)c3ccccc3)CCCC2)no1,val,8,1,1,227364
pos,POS-C027709,Cc1nc(C2CCCCN2C(=O)[C@@H]2CCCO2)no1,val,8,1,1,50175
pos,POS-C027710,Cc1nc(C2CCCCN2C(=O)c2cnc3ccc(F)cc3c2)no1,val,8,1,1,206610
pos,POS-C027713,Cc1nc(C2CCCN(c3nc(-c4cccnc4)nc4c3CCC4)C2)n[nH]1,val,6,1,1,290869
pos,POS-C027720,Cc1nc(C2CCN(C(=O)C3(c4ccccc4)CC3)CC2)n[nH]1,val,8,1,1,475573
pos,POS-C027728,Cc1nc(C2CCN(C)CC2)c2n1CCN(C(=O)Cn1cnnn1)C2,val,8,1,1,153173
pos,POS-C027730,Cc1nc(C2CCNCC2)sc1C(=O)O,val,8,1,1,4389
pos,POS-C027737,Cc1nc(CC(=O)N2CCCCC2C(N)=O)n[nH]1,val,5,1,1,18053
pos,POS-C027754,Cc1nc(CCNC(=O)c2c(C)cc(C)n(CC3CC3)c2=O)cs1,val,8,1,1,227907
pos,POS-C027757,Cc1nc(CN(C)C(=O)C[C@@H]2CCCC[C@H]2O)no1,val,5,1,1,52049
pos,POS-C027762,Cc1nc(CN2CCC(CNC(=O)c3cn(C)nc3C(C)(C)C)CC2)oc1C,val,8,1,1,327099
pos,POS-C027764,Cc1nc(CN2CCC(COc3ccncc3C)CC2)no1,val,5,1,1,149072
pos,POS-C027765,Cc1nc(CN2CCC(NS(=O)(=O)C3CC3)CC2)cs1,val,8,1,1,52003
pos,POS-C027771,Cc1nc(CN2CCCN(C(=O)Nc3cccc(Cl)c3)CC2)cs1,val,8,1,1,182292
pos,POS-C027778,Cc1nc(CN2CCN(c3ccc(C(=O)Nc4ccccc4)nn3)CC2)n[nH]1,val,8,1,1,260832
pos,POS-C027783,Cc1nc(CN2CCOC(C(=O)N3CCOCC3)C2)cs1,val,8,1,1,76935
pos,POS-C027786,Cc1nc(CNC(=O)C2CCCc3ccccc32)sc1C(=O)O,val,5,1,1,467977
pos,POS-C027802,Cc1nc(CSc2nnc(-c3ccc(Cl)cc3)o2)cs1,val,8,1,1,35885
pos,POS-C027807,Cc1nc(Cl)cc(N2CCN(C(=O)OC(C)(C)C)CC2)n1,val,8,1,1,76459
pos,POS-C027826,Cc1nc(N)n(CC(=O)NCc2ccc(F)cc2)c(=O)c1C,val,5,1,1,95891
pos,POS-C027839,Cc1nc(N2CC(N3CCNC(=O)C3)C2)c(C#N)c(C)c1Cl,val,5,1,1,98535
pos,POS-C027849,Cc1nc(N2CCC(COc3ccc(F)cn3)C2)c2cnn(C)c2n1,val,8,1,1,175109
pos,POS-C027856,Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(CO)nc1-c1cccc(Cl)c1Cl,val,24,1,1,321239
pos,POS-C027859,Cc1nc(N2CCCC(c3nc4ccccc4o3)C2)cc(C(F)(F)F)n1,val,8,1,1,206197
pos,POS-C027861,Cc1nc(N2CCCC2)cc(N2CCN(c3nccs3)CC2)n1,val,8,1,1,520779
pos,POS-C027864,Cc1nc(N2CCCC2)nc(C)c1NC(=O)c1ccc2c(c1)OCO2,val,6,1,1,219158
pos,POS-C027876,Cc1nc(N2CCN(C(=O)c3ccc(COC(C)C)o3)CC2)[nH]c(=O)c1F,val,16,1,2,227238
pos,POS-C027877,Cc1nc(N2CCN(C(=O)c3cn[nH]c3C)CC2)sc1C,val,8,1,1,74357
pos,POS-C027880,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)Nc1ccccc1,val,8,1,1,232370
pos,POS-C027881,Cc1nc(N2CCN(C)CC2)nc(C)c1NC(=O)c1cccc(F)c1,val,7,1,1,224146
pos,POS-C027888,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1C(=O)CC(c1ccc(Cl)cc1)C2,val,5,1,1,495723
pos,POS-C027907,Cc1nc(N2CCOCC2)sc1CC(=O)O,val,7,1,1,447068
pos,POS-C027928,Cc1nc(NC(=O)c2ccc(Br)o2)ccc1Cl,val,5,1,1,19732
pos,POS-C027936,Cc1nc(NC(C)c2ccccc2C)c2cnn(C)c2n1,val,8,1,1,139773
pos,POS-C027941,Cc1nc(NC2CC2)sc1C(=O)NCCc1c[nH]c2ccccc12,val,5,1,1,219377
pos,POS-C027948,Cc1nc(NCC(F)(F)CN)c(Cl)cc1C#N,val,8,1,1,1111
pos,POS-C027950,Cc1nc(NCC2CC3C=CC2CC3)cc2nncn12,val,5,1,1,103575
pos,POS-C027953,Cc1nc(NCCNC(=O)CCCc2ccccc2)cc(-n2ccnc2C)n1,val,7,1,1,322262
pos,POS-C027956,Cc1nc(NCCNC(=O)c2ccc(Cl)cc2)cc(Nc2ccccn2)n1,val,5,1,1,248444
pos,POS-C027963,Cc1nc(NCc2ccc(-c3cccc(C(F)(F)F)c3)o2)n[nH]1,val,8,1,1,85815
pos,POS-C027970,Cc1nc(Nc2ccc(C(=O)O)cc2)c2c(C)c(C)sc2n1,val,5,1,1,124114
pos,POS-C027973,Cc1nc(Nc2ccc(F)cc2F)cc(C2CCOCC2)n1,val,6,1,1,130022
pos,POS-C027976,Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,val,5,1,1,489405
pos,POS-C027977,Cc1nc(Nc2ccc(OC(F)F)cc2)cc(C(F)F)n1,val,7,1,1,36953
pos,POS-C027978,Cc1nc(Nc2ccc(S(C)(=O)=O)cc2)cc(C2CCC2)n1,val,8,1,1,138211
pos,POS-C027980,Cc1nc(Nc2cnn(C3CCNCC3)c2)nc2c1N(C)C(=O)c1cc3ccccc3cc1N2C,val,5,1,1,386501
pos,POS-C027981,Cc1nc(Nc2n[nH]c3c2CN(C(=O)N[C@H](CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1,val,8,1,1,380279
pos,POS-C027984,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,val,3,1,1,422145
pos,POS-C027987,Cc1nc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)s2)cc(N2CCN(CCO)CC2)n1,val,4,1,1,405863
pos,POS-C027995,Cc1nc(S(=O)(=O)N2CCSC(c3cccs3)CC2)cn1C,val,8,1,1,73562
pos,POS-C027999,Cc1nc(SCC(=O)N(c2ccccc2)c2ccccc2)oc1C,val,8,1,1,246217
pos,POS-C028010,Cc1nc(SCCCCN2C(=O)c3ccccc3C2=O)c2c3c(sc2n1)CCC3,val,8,1,1,332735
pos,POS-C028012,Cc1nc(SCc2ccc(F)cc2)c2c3c(sc2n1)CCC3,val,5,1,1,161987
pos,POS-C028031,Cc1nc2c(NC(=O)N3CCCC4(CCN(C)CC4)C3)cccc2o1,val,8,1,1,269003
pos,POS-C028040,Cc1nc2c([nH]1)CC(C(=O)NCc1ccc3c(c1)OCO3)CC2,val,8,1,1,175806
pos,POS-C028050,Cc1nc2c(c(N3CC(n4c(C(C)C)nc5ccccc54)C3)n1)CCC2,val,6,1,1,320384
pos,POS-C028052,Cc1nc2c(c(N3CCC(N(C)S(C)(=O)=O)CC3)n1)CCC2,val,6,1,1,113897
pos,POS-C028073,Cc1nc2cc(=O)[nH]n2c(C)c1CCC(=O)N(C)Cc1ccc(Cl)cc1,val,8,1,1,254968
pos,POS-C028077,Cc1nc2cc(C(=O)O)ccc2n1C,val,7,1,1,310
pos,POS-C028106,Cc1nc2ccc(C(=O)Nc3c4c(nn3C)CSC4)cc2s1,val,8,1,1,88613
pos,POS-C028121,Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1,val,5,1,1,158150
pos,POS-C028126,Cc1nc2ccc(S(=O)(=O)Nc3ccccc3C)cc2s1,val,5,1,1,87899
pos,POS-C028128,Cc1nc2cccc(C)n2c(=O)c1NC(=O)c1ccc2ccccc2c1,val,5,1,1,485734
pos,POS-C028129,Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O,val,5,1,1,62064
pos,POS-C028146,Cc1nc2ccccc2cc1C(=O)NC1CC2(CCN(C)CC2)Oc2ccccc21,val,5,1,1,495071
pos,POS-C028153,Cc1nc2ccccc2n1C1CCN(S(=O)(=O)N2CCCC2)C1,val,8,1,1,149327
pos,POS-C028154,Cc1nc2ccccc2n1C1CN(C(=O)C2(c3ccc(F)cc3)CC2)C1,val,8,1,1,308104
pos,POS-C028163,Cc1nc2ccccc2n1C1CN(c2cc(=O)n3ccccc3n2)C1,val,8,1,1,243944
pos,POS-C028171,Cc1nc2ccccc2n1C1CN(c2ncnc3ncccc23)C1,val,8,1,1,528140
pos,POS-C028176,Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,val,8,1,1,85196
pos,POS-C028177,Cc1nc2ccccc2n1Cc1nc2ccccc2n1CC(N)=O,val,8,1,1,528817
pos,POS-C028193,Cc1nc2ccccn2c(=O)c1NC(=O)COc1ccc(Cl)cc1,val,5,1,1,158837
pos,POS-C028195,Cc1nc2ccccn2c1-c1nnc2sc(-c3cnccn3)nn12,val,4,1,1,81288
pos,POS-C028197,Cc1nc2ccccn2c1C(=O)N/N=C/c1ccccc1Cl,val,5,1,1,118786
pos,POS-C028205,Cc1nc2ccnn2c(C)c1CCC(=O)N1CCCC1c1c(C)n[nH]c1C,val,8,1,1,297144
pos,POS-C028207,Cc1nc2cncc(N3CCN(Cc4nc5ccc(Cl)cc5c(=O)[nH]4)CC3)n2n1,val,13,1,1,478726
pos,POS-C028223,Cc1nc2nc(-c3ccccc3)nn2c(Sc2ccccc2N)c1C,val,5,1,1,533176
pos,POS-C028231,Cc1nc2ncccn2c1C(=O)O,val,8,1,1,438071
pos,POS-C028238,Cc1nc2ncnn2c(N2CCOCC2)c1Cc1ccccc1,val,6,1,1,176987
pos,POS-C028249,Cc1nc2sc3c(c2c(=O)n1NC(=O)c1nn(C)c(C(F)(F)F)c1Cl)CCCC3,val,5,1,1,161032
pos,POS-C028251,Cc1nc2scc(C)n2c(=O)c1NC(=O)COc1ccccc1,val,5,1,1,516433
pos,POS-C028254,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,val,8,1,1,391331
pos,POS-C028255,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1,val,8,1,1,496684
pos,POS-C028259,Cc1ncc(-c2ccc(NC(=O)CCC3CCNC3)cc2)o1,val,5,1,1,183024
pos,POS-C028269,Cc1ncc(C(=O)NC2CCN(CC(F)(F)F)CC2)[nH]1,val,8,1,1,30198
pos,POS-C028270,Cc1ncc(C(=O)NS(=O)(=O)c2cnn(-c3ccccc3)c2)s1,val,5,1,1,58262
pos,POS-C028271,Cc1ncc(C(=O)N[C@@H](CC(C)C)C(=O)O)s1,val,5,1,1,17405
pos,POS-C028274,Cc1ncc(C(=O)O)cc1C(=O)NCc1ccc(C(C)C)cc1,val,8,1,1,217358
pos,POS-C028277,Cc1ncc(C)n2nc([C@@H]3C[C@H]3c3nc4c5cccnc5ccn4c3C)nc12,val,5,1,1,307543
pos,POS-C028278,Cc1ncc(CC(=O)N2CCC(Oc3ncc(-c4cnn(C)c4)cn3)CC2)s1,val,8,1,1,260697
pos,POS-C028292,Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SC(C)C)c1C2,val,5,1,1,541651
pos,POS-C028299,Cc1ncc(NC(=O)C2(Cc3ccccc3)CCC2)cn1,val,8,1,1,175225
pos,POS-C028300,Cc1ncc(NC(=O)N(Cc2nc3ccccc3s2)C2CC2)cn1,val,8,1,1,169214
pos,POS-C028329,Cc1nccc(C(=O)Nc2ccc3c(c2)OCCO3)n1,val,5,1,1,59583
pos,POS-C028330,Cc1nccc(C(=O)Nc2ccn(-c3ncccc3Cl)n2)n1,val,8,1,1,56330
pos,POS-C028334,Cc1nccc(CNC(=O)Nc2cc(C(C)(C)C)nn2C(C)(C)C)n1,val,5,1,1,237079
pos,POS-C028338,Cc1nccc(N2CCN(Cc3c(C)nn(C)c3C)CC2)n1,val,8,1,1,521197
pos,POS-C028346,Cc1nccc(NC(=O)NC(C)C2CCOCC2)n1,val,8,1,1,51397
pos,POS-C028350,Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)C2CC2C)n1,val,8,1,1,110997
pos,POS-C028354,Cc1nccc(OC2CCCN(C(=O)OCc3ccccc3)C2)n1,val,5,1,1,221324
pos,POS-C028364,Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12,val,8,1,1,276556
pos,POS-C028369,Cc1ncccc1NC(=O)c1ccc2c(c1)CC[C@@H]1C[C@@](OP(=O)(O)O)(C(F)(F)F)CC[C@@]21Cc1ccccc1,val,6,1,1,402449
pos,POS-C028375,Cc1nccn1-c1cc(NCc2cccnc2N(C)C)ncn1,val,8,1,1,140614
pos,POS-C028382,Cc1nccn1-c1ccnc(C(=O)NCCc2ccc3c(c2)OCCO3)c1,val,6,1,1,283311
pos,POS-C028383,Cc1nccn1-c1ccnc(C(=O)O)c1,val,8,1,1,9532
pos,POS-C028385,Cc1nccn1-c1ncccc1CNC(c1ccccc1)C(C)C,val,8,1,1,483989
pos,POS-C028389,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,val,13,1,1,213418
pos,POS-C028390,Cc1nccn1CC1CN(C(=O)C(c2ccccc2)c2ccccc2)C1,val,8,1,1,335854
pos,POS-C028400,Cc1nccn1CC1CN(c2nc3ccc(Cl)cc3s2)C1,val,8,1,1,89564
pos,POS-C028402,Cc1nccn1CC1CN(c2nccn3nc(C4CC4)cc23)C1,val,8,1,1,181582
pos,POS-C028407,Cc1nccnc1N1CCCCC1,val,5,1,1,4890
pos,POS-C028416,Cc1ncn(CC(=O)NCc2nccnc2-c2ccco2)c(=O)c1C,val,5,1,1,169164
pos,POS-C028418,Cc1ncn2ccc(C(=O)O)cc12,val,8,1,1,445365
pos,POS-C028420,Cc1ncnc(C(=O)NCc2ccc(Br)cc2)c1C,val,5,1,1,60053
pos,POS-C028423,Cc1ncnc(C(=O)NCc2cccc(C(F)(F)F)c2)c1C,val,8,1,1,87438
pos,POS-C028431,Cc1ncnc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)c1C,val,7,1,1,271490
pos,POS-C028433,Cc1ncnc(N2CC3CN(c4cccc(C#N)n4)CC3C2)c1C,val,6,1,1,219672
pos,POS-C028434,Cc1ncnc(N2CC3CN(c4nc(C5CC5)ns4)CC3C2)c1C,val,5,1,1,189184
pos,POS-C028436,Cc1ncnc(N2CCC(S(=O)(=O)N3CCCCC3)CC2)c1C,val,5,1,1,154285
pos,POS-C028465,Cc1ncnc(OCC2CCN(C(=O)c3ccncc3)CC2)c1C,val,5,1,1,225618
pos,POS-C028478,Cc1ncsc1C(=O)N1CC(Cn2cc(Br)cn2)C1,val,5,1,1,24906
pos,POS-C028483,Cc1ncsc1C(=O)N1CCN(c2ncnc(C)c2F)CC1,val,8,1,1,509995
pos,POS-C028485,Cc1ncsc1C(=O)NC1(C(=O)O)CCCCC1,val,8,1,1,29443
pos,POS-C028496,Cc1nn(-c2ccc(Cl)cc2)c(C)c1C(=O)O,val,8,1,1,22292
pos,POS-C028497,Cc1nn(-c2ccc(Cl)cc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NCC2CCCO2)CC1,val,8,1,1,343996
pos,POS-C028500,Cc1nn(-c2ccc(F)cc2)c(-n2cccc2)c1C(=O)N1CCN(c2ccccn2)CC1,val,5,1,1,364589
pos,POS-C028506,Cc1nn(-c2ccc(F)cc2)cc1C(=O)O,val,8,1,1,505084
pos,POS-C028518,Cc1nn(-c2ccccc2)c(C(F)(F)F)c1C(=O)O,val,8,1,1,35065
pos,POS-C028520,Cc1nn(-c2ccccc2)c(C)c1/C=N/N1CCN(Cc2ccccc2)CC1,val,8,1,1,357065
pos,POS-C028529,Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C(=O)NC2CCCCCC2)CC1,val,5,1,1,372066
pos,POS-C028538,Cc1nn(-c2ccccc2)c2ncc(NC(=O)C3(O)CCOC3)cc12,val,5,1,1,529253
pos,POS-C028543,Cc1nn(-c2ccccc2)cc1C1C=C(c2ccc(Cl)cc2)N=C2N=CNN21,val,5,1,1,304021
pos,POS-C028544,Cc1nn(-c2ccccc2)cc1CNCC1CCC2(CCOCC2)C1O,val,7,1,1,325103
pos,POS-C028545,Cc1nn(-c2ccccc2)nc1C(=O)Nc1cccc(C2OCCCO2)c1,val,5,1,1,283356
pos,POS-C028552,Cc1nn(-c2cccnc2)nc1C(=O)O,val,8,1,1,445854
pos,POS-C028557,Cc1nn(-c2nccnc2N2CCC(NC(=O)OC(C)(C)C)CC2)c(C)c1C,val,8,1,1,301207
pos,POS-C028570,Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CCC2CN(c3ccc(C#N)cn3)CC21,val,5,1,1,297154
pos,POS-C028573,Cc1nn(C(C)CC(=O)O)c(C)c1Br,val,8,1,1,441549
pos,POS-C028576,Cc1nn(C(F)F)c(C)c1C(=O)Nc1ccn(Cc2ccccc2)n1,val,8,1,1,166447
pos,POS-C028584,Cc1nn(C)c(=O)c(C(=O)N2CCN(c3ccccn3)CC2)c1C,val,8,1,1,184580
pos,POS-C028586,Cc1nn(C)c(=O)c(C(=O)Nc2cc(C3CCCOC3)nn2C)c1C,val,7,1,1,191364
pos,POS-C028587,Cc1nn(C)c(=O)c(C(=O)O)c1C,val,8,1,1,501522
pos,POS-C028601,Cc1nn(C)c(C)c1C(=O)N1CCC(Oc2ccc(N(C)C)nn2)C1,val,8,1,1,193622
pos,POS-C028606,Cc1nn(C)c(C)c1C(=O)NC1(c2ccc(F)cc2F)CCOCC1,val,8,1,1,474599
pos,POS-C028607,Cc1nn(C)c(C)c1C(=O)NC1CCC(=O)NC1=O,val,5,1,1,450494
pos,POS-C028608,Cc1nn(C)c(C)c1C(=O)NC1CCN(Cc2ccsc2)C1,val,8,1,1,149683
pos,POS-C028625,Cc1nn(C)c(C)c1CC(=O)N[C@@H]1CC(=O)N(C2CC2)[C@H]1c1ccnn1C,val,5,1,1,269534
pos,POS-C028634,Cc1nn(C)c(C)c1CNC(=O)c1sc2ccccc2c1Cl,val,8,1,1,125799
pos,POS-C028636,Cc1nn(C)c(C)c1CNc1nc(C(C)(C)C)ns1,val,8,1,1,452843
pos,POS-C028642,Cc1nn(C)c(C)c1S(=O)(=O)N(CCc1cccs1)C1CC1,val,8,1,1,108543
pos,POS-C028643,Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccccc1F)C1CC1,val,8,1,1,141938
pos,POS-C028644,Cc1nn(C)c(C)c1S(=O)(=O)N(Cc1ccsc1)C1CC1,val,8,1,1,73554
pos,POS-C028650,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,val,7,1,1,475776
pos,POS-C028654,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12,val,5,1,1,530699
pos,POS-C028660,Cc1nn(C)c(C)c1[C@H]1[C@H](NC2CCC3(CCCC3)CC2)CC(=O)N1C,val,8,1,1,327135
pos,POS-C028661,Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12,val,5,1,1,500019
pos,POS-C028669,Cc1nn(C)c2nc(C3CC3)cc(C(=O)O)c12,val,8,1,1,25432
pos,POS-C028677,Cc1nn(C)c2ncc(NC(=O)NCc3ncccc3F)cc12,val,5,1,1,90228
pos,POS-C028679,Cc1nn(C)c2ncc(S(=O)(=O)N3CCC(C)CC3)cc12,val,8,1,1,75747
pos,POS-C028680,Cc1nn(C)c2sc(C(=O)N3CCC(CC(=O)O)C3)cc12,val,5,1,1,69096
pos,POS-C028681,Cc1nn(C)c2sc(C(=O)O)cc12,val,8,1,1,438297
pos,POS-C028682,Cc1nn(C)cc1-c1ccn(CC(=O)O)n1,val,8,1,1,2718
pos,POS-C028697,Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1,val,5,1,1,369492
pos,POS-C028710,Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1ccc2c(c1)ncn2C,val,8,1,1,222378
pos,POS-C028721,Cc1nn(CC(=O)Nc2ccccc2Cl)c(C)c1Cl,val,5,1,1,39302
pos,POS-C028725,Cc1nn(CC(=O)O)c(C)c1C,val,8,1,1,558475
pos,POS-C028728,Cc1nn(CC(=O)O)c2ncccc12,val,8,1,1,446360
pos,POS-C028739,Cc1nn(CC(N)=O)c(=O)c2nn(-c3ccccc3Cl)c(C)c12,val,8,1,1,87118
pos,POS-C028758,Cc1nn(CCNC(=O)c2ccc(OC(C)C)cc2)c(C)c1-c1cccs1,val,7,1,1,319945
pos,POS-C028760,Cc1nn(CCNC(=O)c2ccccc2Cl)c(C)c1Cl,val,5,1,1,454050
pos,POS-C028766,Cc1nn(CCNS(=O)(=O)C2CC2)c(C)c1-c1cccs1,val,7,1,1,73531
pos,POS-C028767,Cc1nn(CCNS(=O)(=O)Cc2ccc(C(F)(F)F)cc2)c(C)c1-c1ccco1,val,8,1,1,533918
pos,POS-C028773,Cc1nn(CCNS(=O)(=O)c2cccc(C(F)(F)F)c2)c(C)c1-c1ccsc1,val,7,1,1,209372
pos,POS-C028786,Cc1nn(Cc2ccc(Cl)cc2Cl)c2sc(C(=O)O)cc12,val,5,1,1,453154
pos,POS-C028791,Cc1nn(Cc2ccccc2)c(C)c1C1COCCN1C(=O)CCc1cncs1,val,8,1,1,341105
pos,POS-C028796,Cc1nn(Cc2ncc(-c3ccccc3)o2)c(C)c1C1COCCN1C,val,8,1,1,293074
pos,POS-C028804,Cc1nn2c(NCC3CCCO3)c3c(nc2c1-c1ccccc1)CCC3,val,5,1,1,318159
pos,POS-C028808,Cc1nn2c(S(=O)(=O)NCc3cccs3)c(C)nc2s1,val,5,1,1,13684
pos,POS-C028812,Cc1nn2c3ccccc3n(C)c2c1C(=O)OCCN(C)C,val,8,1,1,519643
pos,POS-C028813,Cc1nn2cc(C(=O)O)nc2s1,val,6,1,1,429650
pos,POS-C028815,Cc1nn2cccnc2c1C(=O)O,val,5,1,1,438087
pos,POS-C028816,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,val,8,1,1,536853
pos,POS-C028846,Cc1nnc(C2CCCN(c3ncnc4ccc(F)cc34)C2)o1,val,15,1,2,126722
pos,POS-C028850,Cc1nnc(C2CN(C(=O)NCC3CCCC3)CCO2)o1,val,5,1,1,78269
pos,POS-C028858,Cc1nnc(CN2CCC(Oc3ncc(Cl)cn3)CC2)n1C,val,8,1,1,73017
pos,POS-C028860,Cc1nnc(CN2CCN(c3ccc(C(F)(F)F)nn3)CC2)o1,val,8,1,1,43266
pos,POS-C028864,Cc1nnc(CN2CCNCC2)s1,val,5,1,1,436153
pos,POS-C028870,Cc1nnc(C[C@@H]2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc32)o1,val,8,1,1,328987
pos,POS-C028876,Cc1nnc(N2CC(NC(=O)C(C)Oc3ccccc3F)C2)s1,val,8,1,1,95924
pos,POS-C028892,Cc1nnc(N2CC(NC(=O)c3ccc4ccccc4n3)C2)s1,val,8,1,1,462026
pos,POS-C028897,Cc1nnc(N2CC(Nc3ccc(C(F)(F)F)cn3)C2)s1,val,8,1,1,23632
pos,POS-C028906,Cc1nnc(N2CCCC(C(=O)N3CCSCC3)C2)s1,val,8,1,1,452756
pos,POS-C028910,Cc1nnc(N2CCN(c3ccc(-c4cccs4)nn3)CC2)s1,val,5,1,1,513423
pos,POS-C028914,Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,val,15,1,1,514620
pos,POS-C028924,Cc1nnc(NC(=O)Cn2cnc3sccc3c2=O)s1,val,5,1,1,20858
pos,POS-C028925,Cc1nnc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)s1,val,8,1,1,41650
pos,POS-C028933,Cc1nnc(NCCCN2CCN(C)CC2)c2nn(-c3ccccc3)c(C)c12,val,5,1,1,325580
pos,POS-C028939,Cc1nnc(SCC#CCOC(=O)c2ccc(Br)cc2)s1,val,5,1,1,55923
pos,POS-C028941,Cc1nnc(SCC(=O)N/N=C/c2cn[nH]c2-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1,val,8,1,1,303895
pos,POS-C028943,Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1c(F)cccc1Cl,val,5,1,1,144761
pos,POS-C028956,Cc1nnc(SCc2ccccc2F)n1NCc1cccs1,val,8,1,1,90215
pos,POS-C028965,Cc1nnc2c(N3CCC(COc4ccc(F)cn4)C3)nccn12,val,8,1,1,130737
pos,POS-C028972,Cc1nnc2c(N3CCOC(C(=O)NC4CC4)C3)nccn12,val,8,1,1,72663
pos,POS-C028973,Cc1nnc2c(NC3CCN(C4CCOCC4)C3)nccn12,val,8,1,1,111413
pos,POS-C028986,Cc1nnc2ccc(N3CC(N(C)CCn4ccnn4)C3)nn12,val,8,1,1,74525
pos,POS-C029016,Cc1nnc2n1N=C(c1ccc(Br)cc1)CS2,val,13,1,2,20374
pos,POS-C029031,Cc1nnccc1C(=O)Nc1ccc(Cc2ccncc2)cc1,val,5,1,1,527992
pos,POS-C029032,Cc1nnccc1NC(=O)N1CCC(CCc2ccccc2)CC1,val,8,1,1,264714
pos,POS-C029041,Cc1nnnn1C(Cc1ccccc1)C(=O)NCc1cccc(N(C)C)n1,val,8,1,1,263162
pos,POS-C029046,Cc1nnsc1C(=O)N1CCN(Cc2c(C)noc2C)CC1,val,8,1,1,74035
pos,POS-C029052,Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1,val,32,1,1,552027
pos,POS-C029062,Cc1noc(-c2ccccc2C(=O)Nc2ccncc2)n1,val,8,1,1,84303
pos,POS-C029063,Cc1noc(-c2cccnc2N2CCC(NC(=O)c3ccccc3)C2)n1,val,8,1,1,250298
pos,POS-C029067,Cc1noc(C(C)Nc2ccc3c(c2)C(=O)NCC3)n1,val,5,1,1,510167
pos,POS-C029083,Cc1noc(C)c1C(=O)N1C2CCC1CC(n1cc(Cl)cn1)C2,val,5,1,1,137073
pos,POS-C029094,Cc1noc(C)c1C(=O)NCc1ccnc(-c2cccs2)c1,val,8,1,1,124132
pos,POS-C029110,Cc1noc(C)c1CC(=O)N1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1,val,8,1,1,355146
pos,POS-C029121,Cc1noc(C)c1CC(=O)NCC1(c2cccs2)CCCC1,val,8,1,1,186575
pos,POS-C029126,Cc1noc(C)c1CC(=O)NCc1cc(-c2ccco2)cs1,val,5,1,1,127396
pos,POS-C029127,Cc1noc(C)c1CC(=O)NCc1ccc(-c2ccoc2)cc1,val,5,1,1,210367
pos,POS-C029131,Cc1noc(C)c1CC(=O)O,val,8,1,1,434606
pos,POS-C029134,Cc1noc(C)c1CCC(=O)N1CC(Cn2cc(Cl)cn2)C1,val,5,1,1,102103
pos,POS-C029135,Cc1noc(C)c1CCC(=O)N1CCC(Oc2ncc(F)cn2)CC1,val,5,1,1,525469
pos,POS-C029140,Cc1noc(C)c1CCC(=O)NCC1(c2ccsc2)CCOCC1,val,8,1,1,231044
pos,POS-C029141,Cc1noc(C)c1CCC(=O)NCCn1cc(-c2ccco2)cn1,val,8,1,1,469423
pos,POS-C029143,Cc1noc(C)c1CCC(=O)NCc1ccc(-c2ccnn2C)o1,val,8,1,1,469539
pos,POS-C029149,Cc1noc(C)c1CN1CC(O)=C(c2nc3ccccc3[nH]2)C1=N,val,8,1,1,168899
pos,POS-C029153,Cc1noc(C)c1CN1CCCC(N(C)S(C)(=O)=O)C1,val,8,1,1,53329
pos,POS-C029180,Cc1noc(C)c1S(=O)(=O)NC1CN(C2CCOCC2)C1,val,5,1,1,52211
pos,POS-C029191,Cc1noc(C2CCCCN2Cc2nc(-c3cccs3)no2)n1,val,8,1,1,458493
pos,POS-C029197,Cc1noc(C2CCCN(CCOc3cccc(C(=O)O)c3)C2)n1,val,8,1,1,183901
pos,POS-C029198,Cc1noc(C2CCCN(Cc3cc(C(=O)O)sc3C)C2)n1,val,8,1,1,459230
pos,POS-C029200,Cc1noc(C2CCCN(c3ncnc4[nH]ccc34)C2)n1,val,8,1,1,454380
pos,POS-C029203,Cc1noc(C2CCN(C(=O)CCc3nnc(-c4ccsc4)o3)CC2)n1,val,8,1,1,468757
pos,POS-C029211,Cc1noc(C2CCN(CC3CCCCO3)CC2)n1,val,8,1,1,78590
pos,POS-C029214,Cc1noc(C2CN(C(=O)c3cc(-c4ccco4)on3)C2)n1,val,5,1,1,58267
pos,POS-C029217,Cc1noc(C2CN(CC(=O)Nc3ccc(Cl)c(Cl)c3)C2)n1,val,8,1,1,60346
pos,POS-C029220,Cc1noc(CCN2CC(O)=C(c3nc4ccccc4[nH]3)C2=N)n1,val,8,1,1,516934
pos,POS-C029225,Cc1noc(CN2CCC(Cn3cnc4ccccc4c3=O)CC2)n1,val,8,1,1,474988
pos,POS-C029233,Cc1noc(CNC(=O)N2CCCCC2Cc2ccccc2)n1,val,8,1,1,187685
pos,POS-C029234,Cc1noc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,val,5,1,1,17649
pos,POS-C029241,Cc1noc(NC(=O)Cn2cnc3sc(C)c(C)c3c2=O)n1,val,5,1,1,40685
pos,POS-C029260,Cc1nocc1CN1CCOC2(CCS(=O)(=Nc3ccccc3)CC2)C1,val,8,1,1,535866
pos,POS-C029262,Cc1nocc1NC(=O)NCC(C)(O)c1ccc(F)cc1,val,3,1,1,66068
pos,POS-C029263,Cc1nonc1C(=O)N1CCN(C)C(Cc2ccccc2)C1,val,8,1,1,519312
pos,POS-C029267,Cc1nsc(Br)c1C(=O)NC(C)CC(C)O,val,5,1,1,4813
pos,POS-C029270,Cc1nsc(N(C)C2CN(S(=O)(=O)Cc3ccccc3)C2)n1,val,8,1,1,72281
pos,POS-C029275,Cc1nsc(N2CCC(COc3ccc(C4CC4)nn3)C2)n1,val,8,1,1,104320
pos,POS-C029287,Cc1nsc(N2CCOC(C(=O)N3CCSCC3)C2)n1,val,8,1,1,450656
pos,POS-C029293,Cc1nsc2ncc(C(=O)O)cc12,val,8,1,1,558762
pos,POS-C029305,Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O,val,3,1,1,391200
pos,POS-C029308,Cc1oc(-c2ccccc2)nc1C(=O)O,val,8,1,1,21312
pos,POS-C029316,Cc1oc(-c2ccccc2)nc1Cn1c(=O)n(C2CC2)c(=O)c2cc(F)c(F)cc21,val,5,1,1,328539
pos,POS-C029318,Cc1oc(-c2ccccc2F)nc1C(=O)O,val,8,1,1,20124
pos,POS-C029320,Cc1oc(-c2cccs2)nc1CC(=O)N1CCC(O)(C(N)=O)CC1,val,8,1,1,139263
pos,POS-C029321,Cc1oc(-c2cccs2)nc1CN1CCCC(CCO)C1,val,8,1,1,520561
pos,POS-C029330,Cc1oc(C(=O)N2CCCCC2CC(=O)O)cc1S(C)(=O)=O,val,5,1,1,74941
pos,POS-C029333,Cc1oc(C(=O)O)cc1S(=O)(=O)N(C)c1cccc2cccnc12,val,5,1,1,121293
pos,POS-C029337,Cc1oc(C(C)C)nc1C(=O)O,val,8,1,1,435600
pos,POS-C029339,Cc1oc(C)c(S(N)(=O)=O)c1C(=O)N(C)Cc1ccccc1-c1ccccc1,val,8,1,1,313233
pos,POS-C029340,Cc1oc(C)c(S(N)(=O)=O)c1C(=O)NCC(C(=O)N1CCOCC1)c1ccccc1,val,8,1,1,295255
pos,POS-C029348,Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C,val,8,1,1,398065
pos,POS-C029350,Cc1oc2ccccc2c1CNC(=O)N1CCC(CS(N)(=O)=O)CC1,val,5,1,1,190547
pos,POS-C029360,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,val,8,1,1,232575
pos,POS-C029363,Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1,val,13,1,2,507840
pos,POS-C029375,Cc1occc1C(=O)NC1CCCCCC1C(=O)O,val,8,1,1,74663
pos,POS-C029380,Cc1occc1C(=O)NNC(=O)c1ccc(C(C)(C)C)cc1,val,5,1,1,179953
pos,POS-C029381,Cc1occc1C(=O)NNC(=O)c1ccccc1I,val,5,1,1,37118
pos,POS-C029390,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,val,5,1,1,242547
pos,POS-C029405,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccncc1,val,8,1,1,119310
pos,POS-C029406,Cc1onc(-c2ccccc2)c1C(=O)Nc1nc2c(s1)CCCC2,val,8,1,1,207258
pos,POS-C029415,Cc1onc(-c2ccccc2Cl)c1C(=O)NC1CCCC1,val,5,1,1,129503
pos,POS-C029427,Cc1oncc1C(=O)NCCn1nc(-c2ccccn2)cc1C1CC1,val,5,1,1,215131
pos,POS-C029438,Cc1sc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1Br,val,5,1,1,125342
pos,POS-C029442,Cc1sc(-c2ccco2)nc1C(=O)O,val,8,1,1,444969
pos,POS-C029449,Cc1sc(-c2noc(C(C)C)n2)cc1S(=O)(=O)N1CCC(C(=O)N2CCOCC2)CC1,val,5,1,1,299539
pos,POS-C029450,Cc1sc(-c2noc(C3CC3)n2)cc1S(=O)(=O)N1CCC(C(=O)NC2CCC(C)CC2)CC1,val,5,1,1,360202
pos,POS-C029466,Cc1sc(C)c(C2C=CNC=N2)c1I,val,13,1,2,502732
pos,POS-C029472,Cc1sc(CCNC(=O)c2ccnn2C)nc1-c1ccccc1,val,8,1,1,172785
pos,POS-C029473,Cc1sc(CN(C)C)c2c1C(=O)c1ccccc1CS2,val,10,1,2,133009
pos,POS-C029477,Cc1sc(NC(=O)CN2CCc3ccccc32)c(C#N)c1C,val,8,1,1,168568
pos,POS-C029481,Cc1sc(NC(=O)Nc2ccc(Cl)cc2)c(C(N)=O)c1C,val,5,1,1,453828
pos,POS-C029485,Cc1sc(NC(=O)c2ccco2)c(CN2CCN(C)CC2)c1C,val,8,1,1,189893
pos,POS-C029497,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,val,4,1,1,422837
pos,POS-C029500,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2,val,8,1,1,354401
pos,POS-C029504,Cc1sc2ccc(Cl)cc2c1S(=O)(=O)N1CCC(N2CCNCC2)C1,val,8,1,1,185938
pos,POS-C029509,Cc1sc2nc(-c3ccccn3)[nH]c(=O)c2c1-c1ccccc1,val,6,1,1,199321
pos,POS-C029514,Cc1sc2nc(CNc3ccc(F)cc3)[nH]c(=O)c2c1C,val,5,1,1,87748
pos,POS-C029517,Cc1sc2nc(CSC(C)C(=O)NCCN3CCCC(C)C3)[nH]c(=O)c2c1C,val,8,1,1,301138
pos,POS-C029522,Cc1sc2nc(SCC(=O)NCc3ccco3)[nH]c(=O)c2c1C,val,5,1,1,90827
pos,POS-C029523,Cc1sc2nc(SCCCC(=O)NCCO)[nH]c(=O)c2c1C,val,5,1,1,73798
pos,POS-C029527,Cc1sc2ncn(/N=C/c3ccccn3)c(=O)c2c1-c1ccccc1,val,8,1,1,477725
pos,POS-C029530,Cc1sc2ncn(CC(=O)NC3CCCC3)c(=O)c2c1C,val,5,1,1,103025
pos,POS-C029531,Cc1sc2ncn(CC(=O)c3cccs3)c(=O)c2c1C,val,5,1,1,58068
pos,POS-C029532,Cc1sc2ncnc(N3CC(Cn4cc(Cl)cn4)C3)c2c1C,val,8,1,1,92345
pos,POS-C029535,Cc1sc2ncnc(N3CCOCC3)c2c1-c1ccccc1,val,6,1,1,168426
pos,POS-C029536,Cc1sc2ncnc(NC(C)C(=O)O)c2c1C,val,8,1,1,14453
pos,POS-C029543,Cc1scc2nc(C(=O)N3CCN(C4CCCCC4)CC3)nc(N(C)C)c12,val,8,1,1,300561
pos,POS-C029551,Clc1cc(CNCC2CCCO2)ccc1OCc1ccccc1,val,8,1,1,258165
pos,POS-C029555,Clc1cc(OCc2ccccc2)cnn1,val,5,1,1,20499
pos,POS-C029561,Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1,val,5,1,1,453841
pos,POS-C029571,Clc1ccc(-n2nnc3c(N4CCNCC4)ncnc32)cc1,val,8,1,1,60561
pos,POS-C029584,Clc1ccc(CCCOCCCN2CCCCC2)cc1,val,24,1,1,471391
pos,POS-C029585,Clc1ccc(CCNC2CCN(Cc3ccccc3)CC2)c(Cl)c1,val,5,1,1,291534
pos,POS-C029586,Clc1ccc(CNc2cc(-n3ccnc3)ncn2)c(Cl)c1,val,13,1,2,56058
pos,POS-C029591,Clc1ccc(COc2ccc(CNc3nn[nH]n3)cc2)cc1,val,5,1,1,87103
pos,POS-C029595,Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,val,10,1,1,201257
pos,POS-C029598,Clc1ccc(Cc2nc3nc4c(c(N5CCN(c6ccccn6)CC5)n3n2)CCCC4)cc1,val,8,1,1,376972
pos,POS-C029599,Clc1ccc(Cc2nn3c(-c4ccco4)nnc3s2)cc1,val,8,1,1,80634
pos,POS-C029602,Clc1ccc(Cl)c(-c2ccc(CNc3nn[nH]n3)o2)c1,val,5,1,1,34940
pos,POS-C029604,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,val,16,1,1,251303
pos,POS-C029607,Clc1ccc(N/N=C(\c2ccccc2)c2ccccn2)nc1,val,8,1,1,157483
pos,POS-C029614,Clc1ccc(Nc2cccc(-c3cn[nH]c3)c2)cc1,val,5,1,1,83188
pos,POS-C029615,Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)[nH]c23)cc1Cl,val,5,1,1,489284
pos,POS-C029629,Clc1ccc(SCCNc2ccc3nnnn3n2)cc1,val,8,1,1,505270
pos,POS-C029630,Clc1ccc([C@H](OC2CCNCC2)c2ccccn2)cc1,val,8,1,1,173949
pos,POS-C029638,Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2,val,8,1,1,166337
pos,POS-C029640,Clc1ccc2c(n1)c(I)nn2C1CCCCO1,val,5,1,1,11213
pos,POS-C029644,Clc1ccc2nc(N3CCN(C4CCC4)CC3)cnc2c1,val,5,1,1,136862
pos,POS-C029654,Clc1ccc2oc(N3CC(Cn4cc(Cl)cn4)C3)nc2c1,val,8,1,1,57158
pos,POS-C029655,Clc1ccc2oc(N3CC(N4CC5CCCC5C4)C3)nc2c1,val,8,1,1,468989
pos,POS-C029659,Clc1cccc(-c2ccc(CNCc3ccc4c(c3)OCO4)o2)c1,val,5,1,1,241096
pos,POS-C029663,Clc1cccc(-c2nnnn2Cc2cccnc2)c1Cl,val,5,1,1,54594
pos,POS-C029664,Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl,val,5,1,1,239132
pos,POS-C029666,Clc1cccc(C2(CNC(c3ccccc3)c3ncn[nH]3)CC2)c1,val,8,1,1,248336
pos,POS-C029669,Clc1cccc(CNCCCOc2ccccn2)c1Cl,val,13,1,1,513245
pos,POS-C029677,Clc1cccc(Cl)c1CNc1ccc(CNc2ncn[nH]2)cc1,val,5,1,1,122392
pos,POS-C029680,Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)s1,val,8,1,1,508616
pos,POS-C029685,Clc1cccc(N2CCN(c3ncnc4c3CCC4)CC2)c1,val,6,1,1,523855
pos,POS-C029688,Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1,val,10,1,2,511938
pos,POS-C029689,Clc1cccc(Nc2ncnc3sc4c(c23)CCCC4)c1,val,5,1,1,120116
pos,POS-C029701,Clc1ccccc1C1=Nn2c(nnc2-c2ccco2)SC1,val,8,1,1,80626
pos,POS-C029714,Clc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,val,6,1,1,182321
pos,POS-C029723,Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1,val,13,1,2,454457
pos,POS-C029741,Clc1cnn(C2CC3CCC(C2)N3CCn2cccn2)c1,val,8,1,1,105293
pos,POS-C029760,Cn1c(-c2nc(-c3ccsc3)no2)cccc1=O,val,8,1,1,35335
pos,POS-C029761,Cn1c(=N)ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,val,5,1,1,5011
pos,POS-C029769,Cn1c(=O)[nH]c(=O)c2c1nc(SCCc1ccccc1)n2CC(O)COc1ccccc1,val,8,1,1,353936
pos,POS-C029773,Cn1c(=O)[nH]c2cc(C(=O)O)ccc21,val,5,1,1,445748
pos,POS-C029775,Cn1c(=O)[nH]c2ccc(C(=O)NC3CCN(C(=O)C4CCCCC4)C3)cc21,val,8,1,1,296930
pos,POS-C029782,Cn1c(=O)[nH]cc(C(=O)N2CCCC2C(=O)O)c1=O,val,5,1,1,504467
pos,POS-C029785,Cn1c(=O)c(-c2nc3ccc(N4CCOCC4)cc3[nH]2)c(Cl)c2cc(Cl)ccc21,val,6,1,1,304741
pos,POS-C029807,Cn1c(=O)c2c(O)c(-c3ccccc3)c(=O)oc2c2ccccc21,val,5,1,1,239038
pos,POS-C029816,Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2cccc(Br)c2)n(C)c1=O,val,5,1,1,279060
pos,POS-C029821,Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O,val,5,1,1,244171
pos,POS-C029834,Cn1c(=O)c2c(ncn2CCn2cccn2)n(C)c1=O,val,8,1,1,27148
pos,POS-C029835,Cn1c(=O)c2c(ncn2Cc2ccccc2Cl)n(C)c1=O,val,5,1,1,59032
pos,POS-C029837,Cn1c(=O)c2cc(C(=O)N3CCOC(c4ccccc4F)C3)cnc2n(C)c1=O,val,5,1,1,279845
pos,POS-C029838,Cn1c(=O)c2cc(C(=O)NC3CCCCCC3)sc2n(C)c1=O,val,5,1,1,145908
pos,POS-C029852,Cn1c(=O)c2nc(Sc3ccccc3C(=O)O)n(C)c2n(C)c1=O,val,13,1,2,88576
pos,POS-C029860,Cn1c(=O)cc(N2CCCCC2)n(Cc2ccccc2)c1=O,val,8,1,1,182977
pos,POS-C029878,Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21,val,5,1,1,468365
pos,POS-C029884,Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21,val,5,1,1,347636
pos,POS-C029889,Cn1c(C(=O)N2CCC(C(=O)O)C2)cc2cc(C(F)(F)F)ccc21,val,5,1,1,123140
pos,POS-C029906,Cn1c(C(=O)O)c2n(c1=O)CCCC2,val,5,1,1,441288
pos,POS-C029908,Cn1c(C(=O)O)cc(=O)c2ccccc21,val,8,1,1,21214
pos,POS-C029911,Cn1c(C(=O)O)cccc1=O,val,5,1,1,433483
pos,POS-C029912,Cn1c(C(=O)O)nc2ncccc21,val,5,1,1,438046
pos,POS-C029918,Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)c1=O,val,7,1,1,281812
pos,POS-C029922,Cn1c(C(F)(F)F)nn(CCNC(=O)Cc2ccc(F)cc2)c1=O,val,8,1,1,61243
pos,POS-C029923,Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccccc2Cl)c1=O,val,8,1,1,507033
pos,POS-C029927,Cn1c(C(O)C2(c3cccnc3)SCCCS2)cc2ccccc21,val,5,1,1,253419
pos,POS-C029929,Cn1c(C2C(C3CC3)CCN2C(=O)N2CCCC2=O)n[nH]c1=O,val,5,1,1,460121
pos,POS-C029938,Cn1c(C2CCCN2C(=O)[C@H]2CCCC(=O)N2)nc2ccccc21,val,8,1,1,225258
pos,POS-C029954,Cn1c(CN2CCCCC2)cc(=O)c(O)c1CN1CCCC1,val,5,1,1,196457
pos,POS-C029960,Cn1c(CNC(=O)C2CCC2)nc2c1CN(C(=O)Nc1ccc(C(F)(F)F)cc1)CC2,val,8,1,1,317096
pos,POS-C029961,Cn1c(CNC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)nc2ccccc21,val,8,1,1,356077
pos,POS-C029974,Cn1c(CSc2nc3ncnc(N)c3[nH]2)nc2ccccc21,val,5,1,1,59854
pos,POS-C029975,Cn1c(Cc2ccccc2)nc(=O)c2ccccc21,val,6,1,1,120965
pos,POS-C029977,Cn1c(Cc2ccccn2)nnc1N1CCC2(CCOCC2)C1,val,5,1,1,190882
pos,POS-C029978,Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O,val,9,1,1,155959
pos,POS-C029981,Cn1c(N2CC(Cn3cc(Br)cn3)C2)nc2cccnc21,val,8,1,1,62758
pos,POS-C029989,Cn1c(N2CCC(c3ccc4cccnc4n3)CC2)nc2cccnc21,val,7,1,1,283564
pos,POS-C029996,Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O,val,5,1,1,175083
pos,POS-C030002,Cn1c(N2CCN(c3ncc(F)cn3)CC2)nc2ccccc2c1=O,val,8,1,1,167056
pos,POS-C030013,Cn1c(NCC(C)(F)F)c(C#N)c(=O)n(C)c1=O,val,8,1,1,2473
pos,POS-C030014,Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,val,8,1,1,536561
pos,POS-C030025,Cn1c(SCC(=O)N2CCCCC2)nnc1-c1ccco1,val,8,1,1,72179
pos,POS-C030029,Cn1c(SCC(=O)Nc2ccc(Cl)cc2)cc(=O)n(C)c1=O,val,5,1,1,60473
pos,POS-C030033,Cn1c(SCC(=O)c2ccc(-c3ccccc3)cc2)nnc1-c1ccc2c(c1)OCO2,val,5,1,1,362043
pos,POS-C030041,Cn1c(SCc2ccc(F)cc2)nnc1-c1c[nH]c2ccccc12,val,8,1,1,201948
pos,POS-C030042,Cn1c(SCc2cccc(C(F)(F)F)c2)cc(=O)n(C)c1=O,val,8,1,1,59237
pos,POS-C030057,Cn1c2cc([S+](C)[O-])sc2c2cnn(Cc3cccc(N)c3)c(=O)c21,val,5,1,1,165066
pos,POS-C030062,Cn1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cc1C#N,val,5,1,1,128882
pos,POS-C030067,Cn1cc(-c2cc(CNC(=O)OCCN3CCOCC3)ccn2)cn1,val,5,1,1,191483
pos,POS-C030079,Cn1cc(-c2ccc(CCNC(=O)CSC3CCCC3)cc2)cn1,val,8,1,1,267436
pos,POS-C030082,Cn1cc(-c2ccc(CCNC(=O)c3c(F)cccc3F)cc2)cn1,val,8,1,1,243072
pos,POS-C030083,Cn1cc(-c2ccc(CCNC(=O)c3cccn(C)c3=O)cc2)cn1,val,8,1,1,253977
pos,POS-C030101,Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1,val,6,1,1,532354
pos,POS-C030103,Cn1cc(-c2ccc3nnc(Sc4ccc5nn(C)cc5c4)n3n2)cn1,val,8,1,1,160446
pos,POS-C030108,Cn1cc(-c2ccco2)nc1CCNC(=O)COc1ccc(F)cc1,val,8,1,1,209614
pos,POS-C030114,Cn1cc(-c2ccn(CC(=O)O)n2)cn1,val,8,1,1,439622
pos,POS-C030115,Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1,val,10,1,1,373679
pos,POS-C030116,Cn1cc(-c2ccncc2)cc1C(=O)N1CCN(c2ccccc2)CC1,val,7,1,1,313551
pos,POS-C030121,Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1,val,5,1,1,537454
pos,POS-C030126,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cncc(Br)c4)CC3)nc2)cn1,val,5,1,1,478695
pos,POS-C030129,Cn1cc(-c2cnc(OC3CCN(C(=O)c4noc5c4CCCC5)CC3)nc2)cn1,val,8,1,1,318922
pos,POS-C030132,Cn1cc(-c2cnc(OC3CCN(CCn4nccn4)CC3)nc2)cn1,val,8,1,1,189235
pos,POS-C030136,Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cnn(C)c6)cn45)c3c2)cn1,val,5,1,1,304488
pos,POS-C030137,Cn1cc(-c2cncc(C(=O)NC3CCC(O)CC3)c2)cn1,val,5,1,1,519249
pos,POS-C030139,Cn1cc(-c2cncc(CNC(=O)Cc3ccsc3)c2)cn1,val,8,1,1,128816
pos,POS-C030141,Cn1cc(-c2cnn3c(N)c(Br)c([C@@H]4CCCNC4)nc23)cn1,val,24,1,1,98106
pos,POS-C030161,Cn1cc(-c2nn(C)cc2C(=O)O)cn1,val,8,1,1,439635
pos,POS-C030169,Cn1cc(/C=C2\C(=O)Nc3cccnc32)c2ccccc21,val,8,1,1,157947
pos,POS-C030178,Cn1cc(Br)c(CNC(=O)N[C@H]2CCCOC2)n1,val,5,1,1,17768
pos,POS-C030185,Cn1cc(C(=O)N2CC(n3ccnn3)C2)c(-c2cccs2)cc1=O,val,10,1,1,124716
pos,POS-C030213,Cn1cc(C(=O)NCCc2ccn(-c3ccccc3)n2)c(C(F)(F)F)n1,val,8,1,1,163970
pos,POS-C030221,Cn1cc(C(=O)Nc2ccc(N3CCOCC3)cn2)c(C2CCCCC2)n1,val,8,1,1,298219
pos,POS-C030225,Cn1cc(C(=O)Nc2ccncc2)c(-c2ccccc2Cl)n1,val,8,1,1,118726
pos,POS-C030241,Cn1cc(C(=O)O)c(C2CCC2)n1,val,8,1,1,441005
pos,POS-C030245,Cn1cc(C(=O)O)c(C2CCOCC2)n1,val,8,1,1,4460
pos,POS-C030255,Cn1cc(C(F)F)c(CNS(=O)(=O)CCc2ccc(F)cc2)n1,val,5,1,1,65787
pos,POS-C030260,Cn1cc(C2=C(c3cccc(N)c3)C(=O)NC2=O)c2ccccc21,val,5,1,1,240207
pos,POS-C030262,Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21,val,5,1,1,375178
pos,POS-C030267,Cn1cc(C2CCC(=O)N2Cc2ccccc2)c2ccccc21,val,5,1,1,282152
pos,POS-C030271,Cn1cc(C2CCCN(S(=O)(=O)c3cccc4ccccc34)C2)cn1,val,8,1,1,256199
pos,POS-C030276,Cn1cc(C2CN(C(=O)OCCN3CCOCC3)Cc3ccccc32)cn1,val,8,1,1,296956
pos,POS-C030278,Cn1cc(C2CS(=O)(=O)CCCN2C(=O)CCc2ccccc2F)cn1,val,5,1,1,224035
pos,POS-C030290,Cn1cc(CC(=O)NCc2nccnc2-c2ccco2)c2ccccc21,val,8,1,1,278236
pos,POS-C030294,Cn1cc(CC2CCN(C(=O)c3cc(=O)[nH]c(C4CC4)n3)C2)cn1,val,5,1,1,184596
pos,POS-C030299,Cn1cc(CCCNC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cn1,val,8,1,1,231896
pos,POS-C030300,Cn1cc(CCNC(=O)CCc2c(-c3ccccc3)[nH]c3ccc(F)cc23)cn1,val,8,1,1,352133
pos,POS-C030331,Cn1cc(I)c(C(=O)N2CCCCCC2)n1,val,8,1,1,17268
pos,POS-C030351,Cn1cc(NC(=O)N2CCN(C(=O)Cc3ccccc3)CC2)c(-c2ccco2)n1,val,5,1,1,487578
pos,POS-C030354,Cn1cc(NC(=O)NCCCN2CCOCC2)c2ccccc21,val,5,1,1,471025
pos,POS-C030364,Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1,val,7,1,1,220321
pos,POS-C030367,Cn1cc(OCc2ccc(F)cc2)c(=O)cc1C(=O)Nc1nc2ccccc2s1,val,5,1,1,303564
pos,POS-C030376,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccccc1,val,5,1,1,183844
pos,POS-C030379,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccc(C(C)(C)C)cc3)CC2)cn1,val,5,1,1,299357
pos,POS-C030384,Cn1cc(S(=O)(=O)NC(=O)CCCC2CCCC2)c2ccccc21,val,5,1,1,230891
pos,POS-C030388,Cn1cc(S(=O)(=O)Nc2ccc(N3CCCCC3=O)cc2)cn1,val,8,1,1,100967
pos,POS-C030396,Cn1cc([C@@H]2CN(CCC(C)(C)C3CC3)C[C@H]2N)cn1,val,8,1,1,154984
pos,POS-C030400,Cn1cc([C@H]2CCO[C@H]2C(=O)NOCc2ccccc2)cn1,val,8,1,1,138439
pos,POS-C030416,Cn1ccc(-c2noc(C(c3ccccc3)C3CC3)n2)cc1=O,val,8,1,1,206805
pos,POS-C030431,Cn1ccc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)n1,val,5,1,1,84311
pos,POS-C030439,Cn1ccc(CN2CCC(c3ccc4cccnc4n3)CC2)cc1=O,val,9,1,1,539509
pos,POS-C030464,Cn1ccc2c(N3CCCC(NS(=O)(=O)C4CC4)C3)ncnc21,val,8,1,1,460086
pos,POS-C030470,Cn1ccc2c(OCC(=O)Nc3ccc(C(F)(F)F)nc3)cccc21,val,8,1,1,159242
pos,POS-C030494,Cn1cccc(C(=O)NCc2cc(-c3ccoc3)cs2)c1=O,val,5,1,1,121161
pos,POS-C030496,Cn1cccc1-c1cc(C(=O)O)[nH]n1,val,8,1,1,446290
pos,POS-C030503,Cn1cccc1C(=O)N1CCC(C(=O)N2CCCCC2)CC1,val,8,1,1,194197
pos,POS-C030509,Cn1cccc1C(CNC(=O)c1ccc(F)cc1Cl)N1CCCC1,val,5,1,1,220039
pos,POS-C030543,Cn1ccnc1COCC(=O)NC12CCCC1NCC2,val,5,1,1,78046
pos,POS-C030546,Cn1ccnc1N1CCN(C(=O)c2ccc3nsnc3c2)CC1,val,8,1,1,94611
pos,POS-C030550,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)NCc2cccs2)CC1,val,5,1,1,106789
pos,POS-C030551,Cn1ccnc1S(=O)(=O)C1CCN(C(=O)c2ccsc2)CC1,val,8,1,1,510311
pos,POS-C030552,Cn1ccnc1S(=O)(=O)C1CN(C(=O)Cc2ccsc2)C1,val,5,1,1,507562
pos,POS-C030553,Cn1ccnc1S(=O)(=O)N1CC2CN(c3nccs3)CC2C1,val,8,1,1,508102
pos,POS-C030559,Cn1ccnc1SCC(=O)Nc1cccc2nsnc12,val,8,1,1,22888
pos,POS-C030567,Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1,val,5,1,1,550855
pos,POS-C030569,Cn1cnc(-c2cccc(NC(=O)C3CCCN(CC(F)(F)F)C3)c2)n1,val,8,1,1,179042
pos,POS-C030572,Cn1cnc(C(=O)N2CC3CN(c4nccs4)CC3C2)c1,val,8,1,1,454625
pos,POS-C030582,Cn1cnc(CNC(=O)CC(c2ccc(Cl)cc2)n2cccc2)n1,val,5,1,1,170387
pos,POS-C030588,Cn1cnc(N2CCC(COc3cnccn3)CC2)cc1=O,val,5,1,1,103921
pos,POS-C030593,Cn1cnc(S(=O)(=O)N2CCC(C(=O)N3CCN(c4ccc(F)cc4)CC3)CC2)c1,val,8,1,1,296394
pos,POS-C030596,Cn1cnc(S(=O)(=O)N2CCCC(Oc3ccncc3)C2)c1,val,5,1,1,72410
pos,POS-C030597,Cn1cnc(S(=O)(=O)N2CCCN(C(=O)C3CCCC3)CC2)c1,val,5,1,1,113941
pos,POS-C030606,Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1,val,8,1,1,471247
pos,POS-C030610,Cn1cnc2c(C(=O)N3CCOCC4(CCOCC4)C3)ccnc21,val,8,1,1,188440
pos,POS-C030624,Cn1cnc2c(N3CCN(c4cc(C(F)(F)F)nc(C5CC5)n4)CC3)ncnc21,val,5,1,1,473556
pos,POS-C030628,Cn1cnc2c(N3CCN(c4nc(C5CC5)ns4)CC3)ncnc21,val,5,1,1,101607
pos,POS-C030629,Cn1cnc2c(N3CCN(c4ncnc5cc[nH]c45)CC3)ncnc21,val,8,1,1,132434
pos,POS-C030633,Cn1cnc2c(NCC(c3ccsc3)c3ccco3)ncnc21,val,8,1,1,462034
pos,POS-C030634,Cn1cnc2c(NCC3(O)CCOc4ccccc43)ncnc21,val,5,1,1,131852
pos,POS-C030635,Cn1cnc2c(NCC3(c4ccsc4)CCCC3)ncnc21,val,8,1,1,140520
pos,POS-C030638,Cn1cnc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O,val,5,1,1,448124
pos,POS-C030639,Cn1cnc2c1CCNC21CCOCC1,val,8,1,1,17902
pos,POS-C030641,Cn1cnc2c1c(=O)n(CC(=O)N1CCCCC1Cc1ccccc1)c(=O)n2C,val,5,1,1,320612
pos,POS-C030649,Cn1cnc2cc(C(=O)O)cnc21,val,8,1,1,438038
pos,POS-C030651,Cn1cnc2cc(CNC(=O)c3ccc4cc[nH]c4c3)ccc21,val,8,1,1,528062
pos,POS-C030654,Cn1cnc2cccc(C(=O)O)c21,val,7,1,1,445485
pos,POS-C030662,Cn1cncc1-c1cc(F)ccc1C(=O)O,val,7,1,1,505077
pos,POS-C030667,Cn1cncc1C1CCN(C(=O)c2ccc(-n3cccc3)cc2)CC1,val,8,1,1,539448
pos,POS-C030672,Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1F,val,16,1,1,387845
pos,POS-C030680,Cn1cncc1[C@@H]1CN(CC(=O)N2CCCCCC2)C[C@H]1N,val,5,1,1,154632
pos,POS-C030690,Cn1cnnc1-c1ccc(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)cc1,val,8,1,1,250377
pos,POS-C030691,Cn1cnnc1-c1cccc(NC(=O)C2CC3CCCCC3N2C(=O)c2ccccc2)c1,val,8,1,1,378352
pos,POS-C030701,Cn1cnnc1S(=O)(=O)C1CN(C(=O)Cc2ccc(F)cc2)C1,val,5,1,1,509777
pos,POS-C030703,Cn1cnnc1SCC(=O)n1c2c(c3ccccc31)CCCC2,val,13,1,2,172811
pos,POS-C030708,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCC(O)c1ccc(-c2cccs2)s1,val,8,1,1,305233
pos,POS-C030710,Cn1nc(-c2ccc(F)cc2)cc1C(=O)NCCc1ccoc1,val,8,1,1,164159
pos,POS-C030714,Cn1nc(-c2ccc(NC(=O)Cc3ccc(Br)cc3)cc2)ccc1=O,val,6,1,1,240783
pos,POS-C030719,Cn1nc(-c2ccccc2)c2c(NC(=O)c3cncc(O)c3)[nH]nc21,val,5,1,1,160364
pos,POS-C030723,Cn1nc(-c2ccccc2)cc1C(=O)N1CCCC(Cc2nc(-c3ccsc3)no2)C1,val,8,1,1,492142
pos,POS-C030725,Cn1nc(-c2ccccc2)cc1C(=O)O,val,8,1,1,503632
pos,POS-C030735,Cn1nc(-c2cccnc2)cc1CNC(=O)CN1C(=O)CCC1=O,val,8,1,1,132045
pos,POS-C030739,Cn1nc(-c2ccco2)cc1NC(=O)N1CCOC2(CCCOC2)C1,val,8,1,1,525970
pos,POS-C030754,Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2,val,7,1,1,390814
pos,POS-C030759,Cn1nc(C(=O)N2CCC(C(=O)O)C2)c2ccccc21,val,5,1,1,454183
pos,POS-C030766,Cn1nc(C(=O)N2CCN(C(=O)c3ccco3)CC2)ccc1=O,val,8,1,1,457759
pos,POS-C030774,Cn1nc(C(=O)NCC2(N3CCOCC3)CCCCC2)cc1OC(F)F,val,8,1,1,526661
pos,POS-C030777,Cn1nc(C(=O)Nc2nc3ccccc3nc2N2CCCC2)cc1C1CC1,val,8,1,1,288051
pos,POS-C030784,Cn1nc(C(=O)O)cc1C1CCCO1,val,8,1,1,441309
pos,POS-C030794,Cn1nc(C(F)(F)F)cc1CNC1CCNC12CCC2,val,8,1,1,49935
pos,POS-C030808,Cn1nc(C2CCN(CC(=O)NCc3ccc4c(c3)OCO4)CC2)n(C2CC2)c1=O,val,8,1,1,323438
pos,POS-C030810,Cn1nc(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n(-c2ccccc2)c1=O,val,8,1,1,335620
pos,POS-C030817,Cn1nc(CN(C(=O)Cc2cccs2)C2CCCC2)c2c1CCC2,val,8,1,1,267423
pos,POS-C030822,Cn1nc(CN(Cc2ccco2)C(=O)CSc2ccc(F)cc2)c2c1CCC2,val,8,1,1,312698
pos,POS-C030824,Cn1nc(CNC(=O)C(C)(C)Oc2ccc(Cl)cc2)cc1-c1ccco1,val,8,1,1,479367
pos,POS-C030826,Cn1nc(CNC(=O)C2(c3cccs3)CCCC2)cc1C1CC1,val,8,1,1,228834
pos,POS-C030849,Cn1nc([C@@H]2C[C@H]2C(=O)O)c2ccccc21,val,9,1,1,24188
pos,POS-C030850,Cn1nc2c(c1-c1nnc3sc(-c4ccccc4F)nn13)CCCC2,val,5,1,1,162094
pos,POS-C030863,Cn1nc2c(c1CNC(=O)c1noc3c1CCCC3)CCC2,val,8,1,1,519622
pos,POS-C030871,Cn1nc2c(cc1=O)CC(NC(=O)CCc1cccc(Cl)c1)CC2,val,8,1,1,216144
pos,POS-C030883,Cn1ncc(C(=O)N2CCCC(c3ccnc(N)n3)C2)c1C1CC1,val,8,1,1,188942
pos,POS-C030888,Cn1ncc(C(=O)O)c1-c1ccccc1,val,9,1,1,503737
pos,POS-C030909,Cn1ncc(I)c1C(=O)Nc1nccs1,val,8,1,1,437947
pos,POS-C030911,Cn1ncc(NC(=O)COc2ccc(F)cc2)c(N2CCOCC2)c1=O,val,5,1,1,175052
pos,POS-C030916,Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)[C@H](F)CC1,val,8,1,1,286428
pos,POS-C030926,Cn1ncc2c(N3CC(C)(C)OC4(CCOC4)C3)ncnc21,val,7,1,1,109076
pos,POS-C030931,Cn1ncc2c(N3CCC(NS(=O)(=O)C4CC4)CC3)ncnc21,val,8,1,1,76204
pos,POS-C030943,Cn1ncc2c(NCc3cc(-c4ccoc4)cs3)ncnc21,val,8,1,1,86329
pos,POS-C030945,Cn1ncc2c(NCc3ccccc3)nc(N3CCN(CCO)CC3)nc21,val,8,1,1,267862
pos,POS-C030949,Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21,val,8,1,1,475945
pos,POS-C030953,Cn1ncc2c1-c1c(Oc3ccc(OCc4ccc5ccccc5n4)cc3)sc(C(N)=O)c1CC2,val,8,1,1,390871
pos,POS-C030956,Cn1ncc2c1CCCN(C(=O)NCc1ccc(F)cc1)C2,val,8,1,1,137450
pos,POS-C030957,Cn1ncc2c1CCCN(C(=O)c1ccc(Cl)cc1O)C2,val,5,1,1,92045
pos,POS-C030965,Cn1ncc2ccc(F)c(C(=O)O)c21,val,8,1,1,502588
pos,POS-C030966,Cn1ncc2nc(C(F)F)c(C(=O)O)cc21,val,8,1,1,444538
pos,POS-C030970,Cn1nccc1-c1ccc(CCNC(=O)N2CCNC2=O)cc1,val,8,1,1,140091
pos,POS-C030978,Cn1nccc1-c1ccc(CNC(=O)COCc2ccccc2)o1,val,5,1,1,213853
pos,POS-C030980,Cn1nccc1-c1ccc(CNC(=O)Cc2c(F)cccc2Cl)o1,val,5,1,1,161055
pos,POS-C030981,Cn1nccc1-c1ccc(CNC(=O)Cn2ccc3ccccc32)cn1,val,8,1,1,280597
pos,POS-C030983,Cn1nccc1-c1ccc(CNC(=O)NCc2cccs2)o1,val,8,1,1,94199
pos,POS-C030984,Cn1nccc1-c1ccc(CNC(=O)c2ccc(Cl)s2)o1,val,13,1,1,57238
pos,POS-C030986,Cn1nccc1-c1ccc(CNC(=O)c2ccccc2C(F)(F)F)o1,val,8,1,1,159271
pos,POS-C030987,Cn1nccc1-c1ccc(CNS(=O)(=O)CCC(F)(F)F)o1,val,8,1,1,26431
pos,POS-C031009,Cn1nccc1C(=O)Nc1ccc(-c2nc3ccccc3s2)cc1,val,8,1,1,200898
pos,POS-C031029,Cn1nccc1CNC(=O)C1CCCCN1C(=O)c1ccco1,val,5,1,1,143608
pos,POS-C031032,Cn1nccc1NC(=O)NC(C)(CO)C1CCCCC1,val,8,1,1,79319
pos,POS-C031034,Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1,val,13,1,1,304860
pos,POS-C031053,Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](CO)OC4=O)cc3F)cn2)n1,val,13,1,1,162076
pos,POS-C031060,Cn1nnc(NC(=S)NC(=O)c2cccc3ccccc23)n1,val,5,1,1,58359
pos,POS-C031061,Cn1nnc2c(=O)n(CC(=O)c3ccc(Cl)cc3)cnc21,val,5,1,1,35925
pos,POS-C031068,Cn1nnc2c(N3CCN(C(=O)c4cccs4)CC3)ncnc21,val,8,1,1,64722
pos,POS-C031074,Cn1nnc2c1CC(C(=O)O)CC2,val,7,1,1,435344
pos,POS-C031083,Cn1nnc2ccc(C(=O)O)cc21,val,5,1,1,438113
pos,POS-C031099,Cn1nnnc1-c1cccc(NC(=O)CNC(=O)CN)c1,val,5,1,1,28076
pos,POS-C031106,Cn1nnnc1SCC(=O)Nc1nc(-c2cccs2)cs1,val,8,1,1,10925
pos,POS-C031115,Cn1nnnc1SCCNCc1ccc(-c2ccccc2F)o1,val,5,1,1,93124
pos,POS-C031127,FC(F)(F)C1CCN(c2nc3ccc(Cl)cc3o2)CC1,val,7,1,1,37818
pos,POS-C031128,FC(F)(F)C1CCN(c2ncc(Br)cn2)CC1,val,5,1,1,1063
pos,POS-C031132,FC(F)(F)COc1cnnc(Cl)c1,val,7,1,1,429413
pos,POS-C031136,FC(F)(F)Cn1ccc(Cc2nc(-c3ncn[nH]3)no2)n1,val,13,1,1,7846
pos,POS-C031137,FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1,val,7,1,1,80135
pos,POS-C031142,FC(F)(F)Oc1ccc(OC2CCNCC2)cc1,val,8,1,1,26507
pos,POS-C031155,FC(F)(F)c1cc(N2CCN(Cc3cn4ccccc4n3)CC2)ncn1,val,8,1,1,166671
pos,POS-C031167,FC(F)(F)c1ccc(C2=N[C@@H](Cc3ccccc3)CO2)nc1,val,8,1,1,118979
pos,POS-C031175,FC(F)(F)c1ccc(N2CCN(Cc3nnco3)CC2)nc1,val,8,1,1,41575
pos,POS-C031194,FC(F)(F)c1cccc(OC2CN(CCn3ccnn3)C2)n1,val,9,1,1,41599
pos,POS-C031205,FC(F)(F)c1cccnc1NC1CCN(C2CCOCC2)C1,val,8,1,1,105490
pos,POS-C031214,FC(F)(F)c1ccnc(NCc2cccnc2)c1,val,16,1,2,21741
pos,POS-C031217,FC(F)(F)c1ccnc(OC2CCN(Cc3ccccn3)CC2)n1,val,8,1,1,130400
pos,POS-C031219,FC(F)(F)c1nc(CNc2ncnc3nc[nH]c23)c2n1CCCC2,val,8,1,1,61149
pos,POS-C031221,FC(F)(F)c1nc(N2CCN(Cc3ccccc3)CC2)nc2c1CCCCC2,val,5,1,1,487918
pos,POS-C031233,FC(F)(F)c1nnc2ccc(N3CC(Cn4ccnc4)C3)nn12,val,8,1,1,38193
pos,POS-C031239,FC(F)(F)c1nnc2sc(Cc3ccccc3Cl)nn12,val,5,1,1,19433
pos,POS-C031244,FC(F)Oc1ccc(CN2CC(Oc3ccncc3)C2)cc1,val,8,1,1,126042
pos,POS-C031255,FC1(F)CN(Cc2ccccc2)Cc2c(Cl)nc(Cl)nc21,val,5,1,1,56001
pos,POS-C031258,FCCCNCc1cn(-c2ccccc2Br)nn1,val,5,1,1,26089
pos,POS-C031265,Fc1cc(-c2cccc3ncc(-c4cnn(C5CCNCC5)c4)nc23)cc(F)c1CN1CCOCC1,val,5,1,1,392189
pos,POS-C031276,Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1,val,7,1,1,302456
pos,POS-C031278,Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,val,13,1,1,115962
pos,POS-C031311,Fc1ccc(CNc2ncnc3ccc(F)cc23)cc1,val,8,1,1,82485
pos,POS-C031317,Fc1ccc(COc2ccccc2CNCc2ccco2)cc1,val,8,1,1,245863
pos,POS-C031319,Fc1ccc(Cc2nc3n(n2)N=C(c2ccccc2)CS3)cc1,val,8,1,1,157926
pos,POS-C031324,Fc1ccc(Cn2nnc3c(N4CCOCC4)ncnc32)cc1,val,8,1,1,90261
pos,POS-C031334,Fc1ccc(NC(=S)NCCCn2ccnc2)c(F)c1,val,8,1,1,41492
pos,POS-C031345,Fc1ccc(OCC2CCN(Cc3ccnc4ccccc34)C2)nc1,val,8,1,1,281863
pos,POS-C031349,Fc1ccc(OCC2CCN(c3ncnc4nc[nH]c34)C2)nc1,val,8,1,1,90247
pos,POS-C031354,Fc1ccc(OCc2nc3ccccc3n2Cc2ccccc2)cc1,val,8,1,1,485649
pos,POS-C031355,Fc1ccc(OCc2nnc3sc(-c4cccnc4)nn23)cc1,val,5,1,1,81184
pos,POS-C031356,Fc1ccc(OCc2nnc3sc(Cc4ccc5c(c4)OCCO5)nn23)cc1,val,5,1,1,240123
pos,POS-C031361,Fc1ccc2[nH]cc(-c3nnnn3-c3ccc(Cl)cc3)c2c1,val,5,1,1,115564
pos,POS-C031364,Fc1ccc2c(c1)Sc1ccc(Cl)cc1CC2N1CCN(CCC2OCCCO2)CC1,val,8,1,1,368480
pos,POS-C031365,Fc1ccc2nc(N3CCN(c4cnsn4)CC3)sc2c1,val,5,1,1,38349
pos,POS-C031366,Fc1ccc2ncnc(N3CC(N4CC5CCCC5C4)C3)c2c1,val,5,1,1,530277
pos,POS-C031372,Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1,val,8,1,1,348477
pos,POS-C031376,Fc1cccc(Cl)c1CSc1nnc(-c2ccccc2)o1,val,8,1,1,455797
pos,POS-C031390,Fc1ccccc1-c1nn2c(-c3ccccc3Br)nnc2s1,val,5,1,1,515451
pos,POS-C031398,Fc1ccccc1COc1ccc(Br)cc1CNCCCN1CCOCC1,val,8,1,1,321215
pos,POS-C031401,Fc1ccccc1COc1cccc(CNCc2ccco2)c1,val,8,1,1,245847
pos,POS-C031403,Fc1ccccc1COc1ccccc1CNCc1cccnc1,val,8,1,1,279754
pos,POS-C031413,Fc1cccnc1OC1CCN(Cc2cnn(CC(F)F)c2)CC1,val,8,1,1,137352
pos,POS-C031422,Fc1cnc(NC[C@H]2CC[C@@H](c3nc(C4CC4)n[nH]3)O2)nc1,val,8,1,1,68595
pos,POS-C031427,Fc1cnc(OCC23CCCC2CN(c2ccc(C(F)(F)F)nn2)C3)nc1,val,5,1,1,166686
pos,POS-C031435,Ic1ccc(CN2CCOCC2)cc1,val,8,1,1,15640
pos,POS-C031439,Ic1cccc2c1CCN(C1CCCNC1)C2,val,16,1,1,73329
pos,POS-C031442,N#C/C(=C(/N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F,val,8,1,1,117329
pos,POS-C031465,N#CCC(=O)c1nn(-c2ccccc2)c2c1CCc1ccccc1-2,val,5,1,1,274727
pos,POS-C031472,N#CCCN(Cc1ccccc1)C(=O)Nc1ccc(Cl)cc1,val,5,1,1,163349
pos,POS-C031478,N#CCSc1nc(NCC2CCCO2)c2ccccc2n1,val,8,1,1,457903
pos,POS-C031486,N#CC[C@H]1CN(Cc2ccccc2)CCN1Cc1ccccc1,val,8,1,1,289209
pos,POS-C031494,N#C[C@@H]1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,val,8,1,1,194284
pos,POS-C031495,N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2,val,13,1,1,232959
pos,POS-C031504,N#Cc1c(-c2cccs2)[nH]c(SCc2cccc(CC(=O)O)c2)nc1=O,val,5,1,1,199266
pos,POS-C031510,N#Cc1c(C2CCNCC2)cc(-c2c(O)cccc2OCC2CC2)nc1N,val,8,1,1,318252
pos,POS-C031515,N#Cc1c(N)nc2sc(C(=O)Nc3ccc(Cl)cc3)c(N)c2c1-c1cccs1,val,5,1,1,238675
pos,POS-C031516,N#Cc1c(N2CCCC2)cc(-c2ccc(Cl)cc2)oc1=O,val,5,1,1,118495
pos,POS-C031529,N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N,val,5,1,1,521534
pos,POS-C031550,N#Cc1cc(N2CC(Oc3ccncc3)C2)nc2ccccc12,val,8,1,1,200534
pos,POS-C031551,N#Cc1cc(N2CCC(C(=O)N3N=CC[C@H]3c3cc(F)cc(F)c3)CC2)ncn1,val,8,1,1,277366
pos,POS-C031553,N#Cc1cc(NC(=O)N2CCC(CN3CCCC3)C2)ccc1F,val,5,1,1,182694
pos,POS-C031559,N#Cc1cc2c(nc1SCC(=O)Nc1nc(-c3ccccc3)cs1)CCCC2=O,val,5,1,1,303782
pos,POS-C031564,N#Cc1cc2ccccc2nc1N1CCN(c2ccncn2)CC1,val,8,1,1,528148
pos,POS-C031565,N#Cc1cc2ccccc2nc1N1CCOC(C(=O)NC2CC2)C1,val,8,1,1,473275
pos,POS-C031574,N#Cc1ccc(C(=O)NCC2CCN(c3ncccn3)CC2)cc1,val,8,1,1,214810
pos,POS-C031575,N#Cc1ccc(C(=O)NCCN2CCN(c3nc4ccc(F)cc4s3)CC2)cc1,val,5,1,1,308355
pos,POS-C031578,N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,val,3,1,1,156229
pos,POS-C031588,N#Cc1ccc(CN2CCN(Cc3ccccc3)C(=O)C2)c(F)c1,val,8,1,1,245580
pos,POS-C031607,N#Cc1ccc(N2CCC(CCN)CC2)cn1,val,8,1,1,508276
pos,POS-C031609,N#Cc1ccc(N2CCCC(c3nc4ccccc4o3)C2)nc1,val,8,1,1,528105
pos,POS-C031616,N#Cc1ccc(NC(=O)N2CCC3(CCNCC3)CC2)cc1,val,5,1,1,187427
pos,POS-C031618,N#Cc1ccc(NCc2cc(F)cc(C(F)(F)F)c2)cn1,val,8,1,1,80707
pos,POS-C031628,N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,val,29,1,2,385897
pos,POS-C031643,N#Cc1cccc(C(=O)N2CCCC(Oc3ncc(F)cn3)C2)c1,val,5,1,1,522287
pos,POS-C031645,N#Cc1cccc(C(=O)NCc2ccc(-c3ccoc3)nc2)c1,val,8,1,1,199208
pos,POS-C031648,N#Cc1cccc(C(=O)OCC(=O)NCCc2ccccc2)c1,val,5,1,1,204189
pos,POS-C031649,N#Cc1cccc(CN2C(=O)CCC2C(=O)O)c1,val,5,1,1,507128
pos,POS-C031661,N#Cc1cccc(N2CCN(c3ncnc(C4CC4)c3F)CC2)n1,val,8,1,1,167019
pos,POS-C031664,N#Cc1cccc(NC(=O)OCCSc2ncccn2)c1,val,5,1,1,509167
pos,POS-C031666,N#Cc1ccccc1-c1ccccc1C(=O)NCC(=O)N1CCc2ccccc21,val,5,1,1,361991
pos,POS-C031669,N#Cc1ccccc1CSc1nnc2ccc3ccccc3n12,val,5,1,1,198527
pos,POS-C031692,N#Cc1ccnc(N2CCN(c3cc(C4CC4)ncn3)CC2)c1,val,8,1,1,173101
pos,POS-C031697,N#Cc1ccnc(OCC2CCCN(CC3CCCO3)C2)c1,val,8,1,1,470466
pos,POS-C031700,N#Cc1ccnc(OCC2CCN(CC3COCCO3)CC2)c1,val,8,1,1,190258
pos,POS-C031709,N#Cc1cnc(N(Cc2ccccc2)Cc2ccccc2)nc1N,val,8,1,1,478279
pos,POS-C031714,N#Cc1cnc(N2CCCN(S(=O)(=O)C3CC3)CC2)c(Cl)c1,val,5,1,1,68081
pos,POS-C031718,N#Cc1cnc(N2CCN(c3ncc(F)cn3)CC2)c(Cl)c1,val,5,1,1,57199
pos,POS-C031719,N#Cc1cnc(N2CCOC(C(=O)NC3CC3)C2)c(Cl)c1,val,5,1,1,63166
pos,POS-C031725,N#Cc1cnc2ccccc2c1N1CCN(C(=O)C2CC2)CC1,val,8,1,1,211345
pos,POS-C031726,N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1,val,5,1,1,485300
pos,POS-C031729,N#Cc1cnn(-c2ccccc2)c1NC(=O)CN1CCOCC1,val,8,1,1,131909
pos,POS-C031738,N#Cc1nc(CNC(=O)c2ccccc2C(=O)NCc2ccccc2)oc1NCc1ccccc1,val,5,1,1,391023
pos,POS-C031743,N#Cc1nc(Cc2ccccc2)oc1NCc1ccccc1Cl,val,5,1,1,199821
pos,POS-C031745,N#Cc1nccc(Oc2cccc(-c3ccc(CN)cc3)c2)n1,val,10,1,1,200488
pos,POS-C031775,N=C(N=C(N)N)N1CCOCC1,val,13,1,1,429009
pos,POS-C031785,N=c1nc(N2CCCCC2)cc(N)n1O,val,16,1,1,442775
pos,POS-C031791,NC(=O)/C=C/c1ccccc1,val,5,1,1,446456
pos,POS-C031803,NC(=O)C1(N2CCCCC2)CCN(C(=O)C2CCCCC2)CC1,val,8,1,1,237970
pos,POS-C031809,NC(=O)C1(NC(=O)Cn2ncc3ccccc3c2=O)CCCCC1,val,5,1,1,469283
pos,POS-C031844,NC(=O)C1CCCN1C1CCN(C(=O)c2cc3c(Cl)cccc3s2)CC1,val,8,1,1,258059
pos,POS-C031855,NC(=O)C1CCN(C(=O)Cc2csc(NC(=O)Nc3ccc(Cl)cc3)n2)CC1,val,8,1,1,216282
pos,POS-C031856,NC(=O)C1CCN(C(=O)c2cc(-c3cccs3)[nH]n2)C1,val,5,1,1,42371
pos,POS-C031874,NC(=O)C1CCN(c2nnc(C3CCCC3)n2CCC(=O)N2CCCCCC2)CC1,val,8,1,1,347160
pos,POS-C031881,NC(=O)C1Cc2ccccc2N(C(=O)C2CCCC(F)(F)C2)C1,val,5,1,1,178849
pos,POS-C031893,NC(=O)CCNCC(c1ccccc1Cl)c1c[nH]c2ccccc12,val,8,1,1,533860
pos,POS-C031911,NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,val,5,1,1,516711
pos,POS-C031916,NC(=O)CSc1nc(-c2ccc(Cl)cc2Cl)cs1,val,5,1,1,19790
pos,POS-C031917,NC(=O)CSc1nc(-c2ccccc2)nc2c1CCCC2,val,8,1,1,131527
pos,POS-C031918,NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1,val,5,1,1,37315
pos,POS-C031920,NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,val,5,1,1,465949
pos,POS-C031924,NC(=O)C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2s1)C(=O)O,val,5,1,1,22544
pos,POS-C031925,NC(=O)C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCCO2)C(=O)O,val,5,1,1,45795
pos,POS-C031931,NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O,val,4,1,1,508752
pos,POS-C031932,NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1,val,10,1,1,394254
pos,POS-C031936,NC(=O)N1CCN(c2ncnc3scnc23)CC1,val,5,1,1,2968
pos,POS-C031938,NC(=O)N1CCc2cc(NC(=O)c3ccccc3Cn3cncn3)ccc21,val,5,1,1,247548
pos,POS-C031944,NC(=O)NC(=O)CSc1ncnc2sc3c(c12)CCCC3,val,5,1,1,451511
pos,POS-C031951,NC(=O)NCC1CCCN(C(=O)C2CCSc3ccccc32)C1,val,5,1,1,189794
pos,POS-C031958,NC(=O)NCCCC[C@H](N)C(=O)O,val,8,1,1,432028
pos,POS-C031962,NC(=O)NCCC[C@@H](NC(=O)Cc1csc(-c2ccccc2F)n1)C(=O)O,val,5,1,1,175073
pos,POS-C031963,NC(=O)NCCC[C@@H](NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,val,8,1,1,490493
pos,POS-C031987,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,val,10,1,1,415395
pos,POS-C031995,NC(=O)[C@H]1CCCc2c1[nH]c1ccc(Cl)cc21,val,5,1,1,39538
pos,POS-C032005,NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCCC2,val,8,1,1,108778
pos,POS-C032007,NC(=O)c1c(NC(=O)NC2CCCCC2)sc2c1CCCC2,val,4,1,1,150605
pos,POS-C032024,NC(=O)c1cc(OC2CN(C3Cc4ccccc4C3)C2)ccn1,val,5,1,1,473710
pos,POS-C032029,NC(=O)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccco3)c2)cc1,val,8,1,1,328166
pos,POS-C032031,NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1,val,6,1,1,348260
pos,POS-C032039,NC(=O)c1ccc(C(=O)Nc2cnn(CCN3CCOCC3)c2)nc1,val,8,1,1,144407
pos,POS-C032052,NC(=O)c1ccc(Oc2ccc(CN3CCC[C@H]3c3cccc(F)c3)cc2)c(F)c1,val,8,1,1,363490
pos,POS-C032056,NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,val,5,1,1,199010
pos,POS-C032057,NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1,val,5,1,1,483400
pos,POS-C032066,NC(=O)c1cccc(NC(=O)C2COc3ccccc32)c1,val,5,1,1,121037
pos,POS-C032068,NC(=O)c1cccc(NC(=O)c2c(-n3cccc3)sc3c2CCC3)c1,val,5,1,1,478187
pos,POS-C032084,NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1,val,8,1,1,162753
pos,POS-C032093,NC(=O)c1cnc(-c2ccc(C3(N)CCC3)cc2)c(-c2ccccc2)c1,val,5,1,1,332706
pos,POS-C032095,NC(=O)c1cnc(NC(=O)C2CCN(CC(F)(F)F)CC2)s1,val,8,1,1,27552
pos,POS-C032101,NC(=O)c1cnccc1N1CCC(c2nnc3ccccn23)CC1,val,5,1,1,173196
pos,POS-C032116,NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N,val,2,1,1,156475
pos,POS-C032118,NC(=O)c1nsc2c(=O)n(CC(=O)NC3CCCC3)cnc12,val,10,1,2,43886
pos,POS-C032127,NC(C(=O)Nc1ccc2c(c1)OCC(=O)N2)C1CCOCC1,val,8,1,1,103253
pos,POS-C032128,NC(C(=O)Nc1ncc(Cc2ccc(C(F)(F)F)cc2)s1)C1CCOCC1,val,8,1,1,216569
pos,POS-C032134,NC(C(=O)O)c1ccc(Cl)c(F)c1,val,5,1,1,437813
pos,POS-C032136,NC(CC(=O)O)c1ccc(C(F)(F)F)cc1,val,5,1,1,124
pos,POS-C032139,NC(CC1CCC1)C(=O)O,val,8,1,1,501289
pos,POS-C032145,NC(CNC(=O)c1c[nH]cc1-c1ccc(F)cc1)C1CC1,val,5,1,1,134153
pos,POS-C032157,NC(Cc1c[nH]c2ccccc12)C(=O)O,val,5,1,1,13072
pos,POS-C032161,NC(Cc1ccccc1Cl)C(=O)O,val,8,1,1,439347
pos,POS-C032162,NC(Cc1ccccn1)c1ccccc1,val,5,1,1,41942
pos,POS-C032163,NC(N)=N/N=C/c1c(Cl)cccc1Cl,val,13,1,1,558873
pos,POS-C032168,NC(N)=NC(N)=NCCc1ccccc1,val,8,1,1,5061
pos,POS-C032174,NC(N)=NCCCC[C@H](N)C(=O)O,val,15,1,1,432084
pos,POS-C032176,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,val,8,1,1,115108
pos,POS-C032177,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,val,8,1,1,465397
pos,POS-C032180,NC(N)=NCCC[C@H](NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,val,8,1,1,147037
pos,POS-C032185,NC(N)=NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC1CCCCC1,val,5,1,1,413301
pos,POS-C032187,NC(N)=NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O,val,8,1,1,177878
pos,POS-C032188,NC(N)=NCCN1CCCCCCC1,val,10,1,1,6146
pos,POS-C032191,NC(N)=NS(=O)(=O)c1ccc(N)cc1,val,13,1,1,558084
pos,POS-C032193,NC(N)=Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1,val,8,1,1,124367
pos,POS-C032194,NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,val,10,1,1,436258
pos,POS-C032198,NC1(C(=O)Nc2ccc(Oc3ccc(C(F)(F)F)cn3)c(F)c2)CC1,val,8,1,1,119121
pos,POS-C032199,NC1(C(=O)Nc2ccc3nc(-c4ccccn4)[nH]c3c2)CCOCC1,val,7,1,1,214979
pos,POS-C032202,NC1(C(=O)O)CC2CCC1CC2,val,8,1,1,442841
pos,POS-C032207,NC1(C(=O)O)CCOc2ccccc21,val,5,1,1,2092
pos,POS-C032212,NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,val,21,1,1,530008
pos,POS-C032220,NC1=NC(=O)C2N=CN(C3OC4COP(=O)(O)OC4C3O)C2=N1,val,8,1,1,2950
pos,POS-C032235,NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1,val,5,1,1,497140
pos,POS-C032242,NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,val,5,1,1,166084
pos,POS-C032247,NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1,val,14,1,1,240020
pos,POS-C032255,NCC(=O)CCC(=O)OCc1ccccc1,val,5,1,1,28373
pos,POS-C032261,NCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,val,5,1,1,30713
pos,POS-C032264,NCC(CC(=O)O)c1ccc(Cl)cc1,val,10,1,1,2415
pos,POS-C032265,NCC(O)CCC(N)C(=O)O,val,5,1,1,429274
pos,POS-C032268,NCC1(C(=O)O)CCCC1,val,8,1,1,501250
pos,POS-C032269,NCC1(CC(=O)O)CCCC1,val,8,1,1,502030
pos,POS-C032284,NCCC(O)(P(=O)(O)O)P(=O)(O)O,val,5,1,1,419354
pos,POS-C032287,NCCCC(N)(C(=O)O)C(F)F,val,13,1,1,428792
pos,POS-C032302,NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,val,4,1,1,555759
pos,POS-C032316,NCCCS(=O)(=O)O,val,5,1,1,419434
pos,POS-C032321,NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O,val,5,1,1,274246
pos,POS-C032327,NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12,val,8,1,1,504232
pos,POS-C032331,NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,val,16,1,1,155326
pos,POS-C032336,NCCOc1ccc(Nc2ncc3ccc(=O)n(C4CC5CCC4C5)c3n2)cc1,val,8,1,1,339971
pos,POS-C032337,NCCP(=O)(O)O,val,5,1,1,404866
pos,POS-C032351,NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12,val,8,1,1,85309
pos,POS-C032353,NCCn1cc(C(=O)NCCC2CCCCC2)nn1,val,5,1,1,508526
pos,POS-C032358,NC[C@H](CC(=O)O)c1ccc(Cl)cc1,val,13,1,1,2420
pos,POS-C032367,NCc1cc(-c2ccc(F)c(C(F)(F)F)c2)no1,val,5,1,1,20002
pos,POS-C032374,NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1,val,5,1,1,164311
pos,POS-C032379,NCc1cccc(CNc2ncnc3c(N4CCN(Cc5ccccc5)CC4)ncnc23)c1,val,5,1,1,379183
pos,POS-C032384,NCc1ccnc(Cl)c1,val,5,1,1,430025
pos,POS-C032387,NNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21,val,5,1,1,5871
pos,POS-C032403,NS(=O)(=O)CCc1cn(Cc2ccc(F)c(Cl)c2)nn1,val,5,1,1,12516
pos,POS-C032412,NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)[C@H](O)[C@@H]1O,val,7,1,1,533947
pos,POS-C032424,NS(=O)(=O)c1ccc(CNC(=O)c2ccccc2Cl)cc1,val,8,1,1,58912
pos,POS-C032430,NS(=O)(=O)c1ccc(NC(=S)N2CCOCC2)cc1,val,10,1,1,16484
pos,POS-C032432,NS(=O)(=O)c1ccc(NC2=CC(=O)c3ccccc3C2=O)cc1,val,5,1,1,117605
pos,POS-C032438,NS(=O)(=O)c1cccnc1NCC1(c2ccccc2)CCC1,val,8,1,1,137926
pos,POS-C032453,N[C@@H](CC(=O)O)c1ccccc1,val,8,1,1,440317
pos,POS-C032459,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,val,5,1,1,301927
pos,POS-C032465,N[C@@H](CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O,val,5,1,1,155049
pos,POS-C032470,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,val,5,1,1,501326
pos,POS-C032471,N[C@@H](CCl)C(=O)O,val,4,1,1,419380
pos,POS-C032479,N[C@@H](Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O,val,16,1,1,129980
pos,POS-C032480,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,val,16,1,1,560032
pos,POS-C032485,N[C@@H](Cc1ccc(O)c(Cl)c1)C(=O)O,val,8,1,1,558981
pos,POS-C032486,N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O,val,5,1,1,439450
pos,POS-C032504,N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccccc2)C1,val,8,1,1,311158
pos,POS-C032506,N[C@@H]1CCN(C(=O)OCc2ccccc2)C1,val,5,1,1,29257
pos,POS-C032524,N[C@@]1(C(=O)O)CC[C@H]2[C@H](C(=O)O)[C@H]21,val,4,1,1,558262
pos,POS-C032529,N[C@H](CC(=O)O)C(=O)O,val,5,1,1,424801
pos,POS-C032539,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,val,10,1,1,13010
pos,POS-C032548,N[C@H]1CCN(C(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C1,val,8,1,1,65751
pos,POS-C032550,N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1,val,8,1,1,173915
pos,POS-C032553,N[C@](CC1c2ccccc2Oc2ccccc21)(C(=O)O)[C@H]1C[C@@H]1C(=O)O,val,7,1,1,538139
pos,POS-C032559,Nc1[nH]cnc2ncc(Br)c1-2,val,5,1,1,429523
pos,POS-C032561,Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12,val,5,1,1,156486
pos,POS-C032562,Nc1[nH]nc2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12,val,5,1,1,199424
pos,POS-C032565,Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2ccnn12,val,7,1,1,287632
pos,POS-C032573,Nc1c(C(=O)N/N=C/c2cccnc2)cnn1-c1ccccc1,val,8,1,1,461649
pos,POS-C032577,Nc1c(C(=O)NCC(=O)O)sc2nc3c(cc12)CCCC3,val,8,1,1,64147
pos,POS-C032591,Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1,val,13,1,1,86397
pos,POS-C032598,Nc1c2ccccc2nc2ccccc12,val,13,1,1,36143
pos,POS-C032602,Nc1cc(=O)nc(N(Cc2ccccc2)Cc2ccccc2)[nH]1,val,8,1,1,211472
pos,POS-C032603,Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,val,16,1,1,463709
pos,POS-C032605,Nc1cc(C(=O)O)nc2ccccc12,val,8,1,1,8081
pos,POS-C032621,Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1,val,5,1,1,1612
pos,POS-C032624,Nc1cc2c(cc1N)C1CC2CN(C(=O)C(F)(F)F)C1,val,8,1,1,507370
pos,POS-C032625,Nc1cc2c3c(c1)C(c1ccccc1)=N[C@@H](NC(=O)c1cccnc1)C(=O)N3CC2,val,8,1,1,348697
pos,POS-C032635,Nc1ccc(-c2ccccc2)cn1,val,6,1,1,10556
pos,POS-C032641,Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1,val,4,1,1,19661
pos,POS-C032642,Nc1ccc(/C=C/c2cccc(C(=O)O)n2)cc1,val,8,1,1,509033
pos,POS-C032643,Nc1ccc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cn1,val,5,1,1,302449
pos,POS-C032652,Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F,val,5,1,1,302842
pos,POS-C032665,Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,val,5,1,1,38641
pos,POS-C032709,Nc1cccnc1C(=O)N1CCC(c2nccc(C(F)(F)F)n2)C1,val,8,1,1,87551
pos,POS-C032714,Nc1ccn([C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)n1,val,5,1,1,441843
pos,POS-C032727,Nc1n[nH]c(Cl)cc1=O,val,5,1,1,424637
pos,POS-C032734,Nc1nc(-c2ccc(Oc3ccccc3)cc2)c(CC(=O)O)s1,val,5,1,1,159660
pos,POS-C032744,Nc1nc(=O)c2[nH]cc(Cc3cccnc3)c2[nH]1,val,8,1,1,22828
pos,POS-C032764,Nc1nc(C(=O)O)c(-c2ccccc2)s1,val,8,1,1,8290
pos,POS-C032767,Nc1nc(C2CC2)ncc1C(=O)Nc1cccc(C(=O)N2CCOCC2)c1,val,8,1,1,257358
pos,POS-C032770,Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1,val,10,1,1,542607
pos,POS-C032771,Nc1nc(CCC(=O)O)cs1,val,8,1,1,430693
pos,POS-C032776,Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F,val,13,1,1,446710
pos,POS-C032778,Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,val,5,1,1,2354
pos,POS-C032780,Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O,val,13,1,1,3170
pos,POS-C032791,Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1,val,5,1,1,37813
pos,POS-C032794,Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-],val,8,1,1,537351
pos,POS-C032796,Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,val,5,1,1,523150
pos,POS-C032801,Nc1nc(OC(c2ccc(-c3cccc(F)c3)cc2)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1,val,4,1,1,390821
pos,POS-C032805,Nc1nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1,val,5,1,1,85878
pos,POS-C032814,Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1,val,5,1,1,173433
pos,POS-C032815,Nc1nc(SCc2nnc(Nc3ccccc3)s2)nc2sc3c(c12)CCC3,val,3,1,1,205182
pos,POS-C032818,Nc1nc2c(ccc3ccccc32)s1,val,5,1,1,20235
pos,POS-C032824,Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br,val,5,1,1,490028
pos,POS-C032829,Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12,val,8,1,1,54238
pos,POS-C032830,Nc1nc2ccc(OC(F)(F)F)cc2s1,val,24,1,1,436845
pos,POS-C032835,Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1,val,6,1,1,523388
pos,POS-C032841,Nc1ncc(C(=O)O)cc1-c1ccccc1,val,8,1,1,505157
pos,POS-C032844,Nc1ncc(Cc2ccc(OCc3ccccc3)cc2)c(N)n1,val,8,1,1,211418
pos,POS-C032850,Nc1ncc2c(n1)CCN(C(=O)[C@H]1C[C@@H]1C(F)F)C2,val,5,1,1,449750
pos,POS-C032861,Nc1nccc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)n1,val,6,1,1,328081
pos,POS-C032867,Nc1nccnc1C(=O)N1CCCN(C(=O)c2ccccc2)CC1,val,8,1,1,177199
pos,POS-C032871,Nc1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,val,10,1,1,435858
pos,POS-C032872,Nc1ncn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1,val,5,1,1,501595
pos,POS-C032874,Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-],val,5,1,1,441919
pos,POS-C032881,Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCC2)C1,val,5,1,1,496919
pos,POS-C032891,Nc1ncnc2c1ncn2C(C=O)OC(C=O)CO,val,5,1,1,1617
pos,POS-C032893,Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(O)C(O)C(O)C=O)C(O)C1O,val,5,1,1,515051
pos,POS-C032903,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,val,8,1,1,4774
pos,POS-C032904,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,val,32,1,1,4718
pos,POS-C032905,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)CC(=O)O)[C@@H](O)[C@H]1O,val,5,1,1,74517
pos,POS-C032935,Nc1nonc1C(=O)NCCNCc1c(OCc2ccccc2F)ccc2ccccc12,val,8,1,1,491809
pos,POS-C032938,Nn1c(Cc2ccccc2)nc2sc3c(c2c1=O)CCCC3,val,8,1,1,168509
pos,POS-C032940,Nn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(Cl)cc1,val,8,1,1,344925
pos,POS-C032946,O/N=C(/Cc1nc2ccccc2[nH]1)c1cccs1,val,8,1,1,37229
pos,POS-C032952,O=C(/C=C/N1C[C@H]2C[C@@H]1CN2c1ccccn1)c1ccccc1O,val,8,1,1,249112
pos,POS-C032953,O=C(/C=C/c1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1,val,5,1,1,281087
pos,POS-C032957,O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)cc1,val,8,1,1,467692
pos,POS-C032962,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,val,5,1,1,492688
pos,POS-C032966,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,val,8,1,1,324761
pos,POS-C032969,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,val,10,1,1,376186
pos,POS-C032970,O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)c(O)c1O,val,5,1,1,84829
pos,POS-C032975,O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c1ccc(O)cc1,val,5,1,1,478048
pos,POS-C032977,O=C(/C=C/c1ccc(O)cc1)NCC(O)c1ccc(O)cc1,val,5,1,1,467645
pos,POS-C032988,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,val,5,1,1,415825
pos,POS-C032997,O=C(/C=C/c1ccc2ccccc2c1)c1cccnc1,val,8,1,1,199442
pos,POS-C033000,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl,val,15,1,1,201272
pos,POS-C033001,O=C(/C=C/c1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,val,8,1,1,541244
pos,POS-C033010,O=C(/C=C\Nc1cccc([N+](=O)[O-])c1)c1ccccc1,val,5,1,1,84001
pos,POS-C033011,O=C(/C=C\c1ccc(O)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)O,val,8,1,1,208455
pos,POS-C033016,O=C(C(O)C1(O)CCC1)N1CCC(Cc2cc(F)ccc2F)CC1,val,5,1,1,475771
pos,POS-C033025,O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,val,8,1,1,385118
pos,POS-C033037,O=C(C1CC(=O)N(C2CCOCC2)C1)N1CCCC(Oc2cnccn2)C1,val,8,1,1,269378
pos,POS-C033040,O=C(C1CC(=O)N(c2ccc(F)cc2)C1)N1CCOCC2(CCOCC2)C1,val,5,1,1,294534
pos,POS-C033051,O=C(C1CC1)N1CCN(C(=O)C(c2ccccc2)N2CCc3ccccc32)CC1,val,8,1,1,367992
pos,POS-C033061,O=C(C1CC1)N1CCn2c(nnc2C(F)(F)F)C1,val,8,1,1,1375
pos,POS-C033063,O=C(C1CC12CCNCC2)N1CC2CCC(C1)O2,val,8,1,1,77809
pos,POS-C033064,O=C(C1CC12CCNCC2)N1CCn2c(nnc2-c2ccccc2)C1,val,8,1,1,262772
pos,POS-C033080,O=C(C1CCC(F)(F)CC1)N1CCCC1c1nc2ccc(Cl)cc2[nH]1,val,8,1,1,215981
pos,POS-C033091,O=C(C1CCCC1)N1CCN(C(=O)C2CC2c2ccc3c(c2)OCO3)CC1,val,8,1,1,321783
pos,POS-C033094,O=C(C1CCCC1)N1CCN=C1SCc1ccc(Cl)cc1,val,8,1,1,518647
pos,POS-C033096,O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,val,13,1,1,263916
pos,POS-C033097,O=C(C1CCCCC1)N1CCC(N(c2ccncn2)C2CC2)CC1,val,8,1,1,271417
pos,POS-C033103,O=C(C1CCCCN1S(=O)(=O)c1cccs1)N1CCc2ccccc2C1,val,8,1,1,259227
pos,POS-C033108,O=C(C1CCCCS1(=O)=O)N1CCOCC12CC2,val,8,1,1,32428
pos,POS-C033110,O=C(C1CCCN(Cc2cncs2)C1)N1CCSCC1,val,8,1,1,77106
pos,POS-C033111,O=C(C1CCCN(Cc2nc3c(s2)CCC3)C1)N1CCSCC1,val,8,1,1,194877
pos,POS-C033120,O=C(C1CCCN(c2nc3cccnc3s2)C1)N1CCN(c2cccc(Cl)c2)CC1,val,8,1,1,337148
pos,POS-C033121,O=C(C1CCCN(c2ncccc2C(F)(F)F)C1)N1CCSCC1,val,8,1,1,141761
pos,POS-C033122,O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCCc2ccccc21,val,7,1,1,380180
pos,POS-C033139,O=C(C1CCCc2ccccc21)N1CC(Cn2cc(Br)cn2)C1,val,5,1,1,215888
pos,POS-C033169,O=C(C1CN(Cc2ccc(Cl)cc2Cl)CCO1)N1CCCC1,val,8,1,1,141154
pos,POS-C033170,O=C(C1CN(Cc2ccc(F)c(F)c2)CCO1)N1CCOCC1,val,9,1,1,141566
pos,POS-C033179,O=C(C1CN(c2ncc(Cl)cn2)CCO1)N1CCCCC1,val,8,1,1,72993
pos,POS-C033187,O=C(C1COc2ccccc2O1)N1CCC(Oc2cccnn2)C1,val,8,1,1,168231
pos,POS-C033201,O=C(CC(c1cccc2ccccc12)n1cccc1)NCCS(=O)(=O)N1CCSCC1,val,5,1,1,356833
pos,POS-C033204,O=C(CC(c1ccccc1)c1ccccc1)NCCc1c[nH]c2ccccc12,val,8,1,1,375412
pos,POS-C033208,O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,val,5,1,1,544595
pos,POS-C033217,O=C(CC(c1ccsc1)n1cnnn1)Nc1ccc(Cl)cn1,val,7,1,2,36696
pos,POS-C033218,O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2,val,8,1,1,542857
pos,POS-C033219,O=C(CC1(Cn2cnnn2)CCCCC1)NCCCc1nnc2ccccn12,val,8,1,1,269650
pos,POS-C033228,O=C(CC1(n2cccc2)CCOCC1)NCCc1ccccn1,val,8,1,1,227574
pos,POS-C033233,O=C(CC1C(=O)Nc2ccccc21)OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,val,5,1,1,368467
pos,POS-C033245,O=C(CC1CC2CCC1C2)NCc1ccccc1CS(=O)(=O)N1CCOCC1,val,8,1,1,325789
pos,POS-C033253,O=C(CC1CCCC1)N1CC(n2c(C3CC3)nc3ccccc32)C1,val,8,1,1,294645
pos,POS-C033259,O=C(CC1CCCC1)N1CCN(c2ncnc3c2nnn3-c2ccc(Cl)cc2)CC1,val,5,1,1,316975
pos,POS-C033270,O=C(CC1CCCCC1)NCC(O)c1ccc(C(F)(F)F)cc1,val,5,1,1,186197
pos,POS-C033274,O=C(CC1CCCCCC1)N1CCC(O)(C(=O)O)CC1,val,5,1,1,114596
pos,POS-C033275,O=C(CC1CCCCO1)NCCc1cccc(C(=O)O)c1,val,5,1,1,147332
pos,POS-C033281,O=C(CC1CCN(C(=O)Nc2cc(Cl)ccn2)CC1)N1CCCC1,val,5,1,1,189463
pos,POS-C033285,O=C(CC1CCNC1=O)NC1(c2ccccc2)COC1,val,5,1,1,458835
pos,POS-C033291,O=C(CC1COc2ccccc2O1)N1CC(n2nc(-c3ccncc3)ccc2=O)C1,val,8,1,1,331976
pos,POS-C033298,O=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12,val,5,1,1,398122
pos,POS-C033306,O=C(CC1c2ccccc2Oc2ccccc21)NCc1ccco1,val,5,1,1,276978
pos,POS-C033308,O=C(CCC(=O)N/N=C/c1ccc(Br)s1)NCc1ccccc1,val,5,1,1,516535
pos,POS-C033312,O=C(CCC(=O)N1CCC(Oc2ccc(Br)cn2)C1)c1ccc(Cl)cc1,val,5,1,1,244595
pos,POS-C033322,O=C(CCC(=O)c1ccccc1)Nc1ccccc1-c1cn2c(n1)CCCC2,val,8,1,1,547027
pos,POS-C033329,O=C(CCC1CCCC1)N1CCCC(Oc2cnccn2)C1,val,5,1,1,194295
pos,POS-C033339,O=C(CCC1CCCC1)Nc1ncccc1OCc1ccccc1,val,8,1,1,292397
pos,POS-C033358,O=C(CCC1CCNC1)Nc1ccc(OCc2ccncc2)cc1,val,5,1,1,480237
pos,POS-C033361,O=C(CCC1CCNCC1)NC1CC1c1cccc(F)c1,val,7,1,1,189596
pos,POS-C033362,O=C(CCC1CCNCC1)Nc1ccc(-c2ncn[nH]2)cc1,val,5,1,1,146307
pos,POS-C033364,O=C(CCC1Cc2ccccc2NC1=O)NCc1ccc(-n2ccnc2)nc1,val,8,1,1,311606
pos,POS-C033389,O=C(CCCCc1ccc2c(c1)OCO2)N1CCCCC1,val,8,1,1,191811
pos,POS-C033392,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1nccs1,val,8,1,1,512507
pos,POS-C033394,O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,val,16,1,1,314933
pos,POS-C033399,O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,val,16,1,1,258310
pos,POS-C033407,O=C(CCCOc1ccc(Cl)cc1Cl)NCc1ccncc1,val,8,1,1,516566
pos,POS-C033416,O=C(CCCc1ccc2[nH]c(=O)[nH]c2c1)N1CC2(CCC2)c2c(F)cccc21,val,5,1,1,545157
pos,POS-C033419,O=C(CCCc1ccccc1)NCCCc1cc2ccccc2o1,val,8,1,1,316395
pos,POS-C033423,O=C(CCCc1ccccc1)Nc1ccc2c(c1)CCC(=O)N2,val,8,1,1,252385
pos,POS-C033424,O=C(CCCc1ccccn1)Nc1cnc2ccccc2c1,val,8,1,1,206752
pos,POS-C033430,O=C(CCCc1nnc2c(=O)n(-c3ccc(Cl)cc3)ccn12)NCCc1c[nH]c2ccccc12,val,8,1,1,374894
pos,POS-C033431,O=C(CCCl)NCc1ccccc1,val,5,1,1,446794
pos,POS-C033435,O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)N[C@@H](Cc1ccccc1)C(=O)O,val,8,1,1,486898
pos,POS-C033436,O=C(CCCn1cccc1)Nc1nc(-c2cc3c(cc2Cl)NC(=O)C3)cs1,val,5,1,1,243008
pos,POS-C033454,O=C(CCN1C[C@H](O)C[C@H]1CO)Nc1ccccc1[N+](=O)[O-],val,8,1,1,455038
pos,POS-C033459,O=C(CCNC(=O)N1CCN(CCc2ccccc2)CC1)N1CCCCC1,val,8,1,1,326718
pos,POS-C033464,O=C(CCNc1cnc2cnccn12)N1CCN(c2ccccn2)CC1,val,5,1,1,222545
pos,POS-C033465,O=C(CCNc1cnc2cnccn12)NCCN1CCc2ccccc2C1,val,5,1,1,293576
pos,POS-C033491,O=C(CCc1c(Cl)cccc1Cl)N1CC(Cn2ccnn2)C1,val,8,1,1,91910
pos,POS-C033513,O=C(CCc1ccc2ccccc2n1)NCC(=O)Nc1ccc(Cl)cc1,val,8,1,1,277152
pos,POS-C033514,O=C(CCc1ccc2ccccc2n1)Nc1cccc2cc[nH]c12,val,8,1,1,276592
pos,POS-C033516,O=C(CCc1cccc(Cl)c1)N(Cc1ccsc1)C1CC1,val,8,1,1,170469
pos,POS-C033524,O=C(CCc1cccc(Cl)c1)NCCn1cc(-c2ccoc2)cn1,val,5,1,1,208908
pos,POS-C033527,O=C(CCc1cccc(F)c1F)NC1CCCCNC1=O,val,8,1,1,98584
pos,POS-C033531,O=C(CCc1ccccc1)N/N=C/c1ccc2cccc(O)c2n1,val,8,1,1,533032
pos,POS-C033532,O=C(CCc1ccccc1)N/N=C/c1cccc(Cl)c1Cl,val,8,1,1,515794
pos,POS-C033534,O=C(CCc1ccccc1)N1CCC(NC(=O)N2CCC3(CCO3)CC2)CC1,val,8,1,1,345736
pos,POS-C033539,O=C(CCc1ccccc1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,val,8,1,1,495314
pos,POS-C033553,O=C(CCc1ccccc1)Nc1cccc(N2CCCC2=O)c1,val,8,1,1,252338
pos,POS-C033559,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,val,8,1,1,552636
pos,POS-C033565,O=C(CCc1ccccc1F)N(CCc1cccs1)Cc1ccoc1,val,8,1,1,538345
pos,POS-C033566,O=C(CCc1ccccc1F)N1CCN(c2ncc(F)cn2)C(=O)C1,val,5,1,1,163840
pos,POS-C033573,O=C(CCc1cn(Cc2ccccc2F)c2ccccc12)N1CCN(c2ccccn2)CC1,val,12,1,1,391982
pos,POS-C033590,O=C(CCc1nc(-c2ccoc2)no1)N1CCCC(O)(C(F)(F)F)CC1,val,5,1,1,134046
pos,POS-C033593,O=C(CCc1nc(=O)c2ccccc2[nH]1)NCCc1ccco1,val,8,1,1,167762
pos,POS-C033599,O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCCN(CCCc2ccccc2)CC1,val,5,1,1,379925
pos,POS-C033603,O=C(CCc1nnc(-c2ccc(Cl)cc2)o1)N1CCC(Cn2ccnn2)CC1,val,5,1,1,255035
pos,POS-C033617,O=C(CCn1cc(Br)cn1)NC12CC3CC(CC(C3)C1)C2,val,5,1,1,463794
pos,POS-C033623,O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,val,8,1,1,550888
pos,POS-C033624,O=C(CCn1ccc2cccnc21)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,val,8,1,1,535190
pos,POS-C033627,O=C(CCn1ccnc1)N1CCCC(c2nc3ccccc3s2)C1,val,5,1,1,219354
pos,POS-C033633,O=C(CCn1cnc2sccc2c1=O)N1CCC(CO)C1,val,5,1,1,69091
pos,POS-C033638,O=C(CCn1cnnn1)Nc1nc(-c2cccs2)cs1,val,5,1,1,10912
pos,POS-C033650,O=C(CN1C(=O)CCC1=O)N1CCN(c2nc3c(F)cccc3s2)CC1,val,8,1,1,167003
pos,POS-C033655,O=C(CN1C(=O)NC2(CCCC2)C1=O)N[C@@H]1c2ccccc2C[C@@H]1O,val,5,1,1,221548
pos,POS-C033656,O=C(CN1C(=O)NC2(CCCCC2)C1=O)Nc1cccc(-c2cn[nH]c2)c1,val,8,1,1,257374
pos,POS-C033658,O=C(CN1C(=O)c2cccc3cccc1c23)NCc1cccnc1,val,8,1,1,240305
pos,POS-C033661,O=C(CN1C(=O)c2ccccc2C1=O)NCCc1ccccc1,val,5,1,1,204179
pos,POS-C033663,O=C(CN1C(=O)c2ccccc2C1=O)Nc1ccc2c(c1)OCO2,val,8,1,1,156961
pos,POS-C033672,O=C(CN1CCC(Nc2cc(C(F)(F)F)ncn2)CC1)N1CCCCCC1,val,8,1,1,234605
pos,POS-C033674,O=C(CN1CCC(O)CC1)Nc1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1,val,6,1,1,392713
pos,POS-C033681,O=C(CN1CCC(c2ncn[nH]2)CC1)N1CCCCC1,val,8,1,1,78764
pos,POS-C033692,O=C(CN1CCCC1)Nc1nc(-c2ccc(Cl)cc2)cs1,val,8,1,1,92197
pos,POS-C033694,O=C(CN1CCCC1c1ccn[nH]1)NC1C2CC3CC(C2)CC1C3,val,8,1,1,271401
pos,POS-C033705,O=C(CN1CCCCCC1)Nc1ccc(NC(=O)Cn2nc3ccccn3c2=O)cc1,val,8,1,1,341407
pos,POS-C033707,O=C(CN1CCCCCC1=O)NC1CCN(c2ncc[nH]c2=O)C1,val,8,1,1,151670
pos,POS-C033710,O=C(CN1CCCN(c2ccnc(Cc3ccc(F)cc3)n2)CC1)N1CCCC1,val,8,1,1,342977
pos,POS-C033714,O=C(CN1CCN(C(=O)NCc2cccnc2-n2ccnc2)CC1)N1CCCC1,val,5,1,1,298347
pos,POS-C033717,O=C(CN1CCN(C(=O)[C@H]2C[C@@H]2c2ccsc2)CC1)N1CCOCC1,val,8,1,1,233322
pos,POS-C033719,O=C(CN1CCN(CC(O)C2CC2)CC1)N1CCCCCC1,val,8,1,1,197800
pos,POS-C033722,O=C(CN1CCN(Cc2nc(-c3ccc(N4CCCCC4)nc3)no2)CC1)N1CCCC1,val,5,1,1,360727
pos,POS-C033727,O=C(CN1CCN(c2ccc(F)cc2)C1=O)NCc1ccccn1,val,8,1,1,166975
pos,POS-C033729,O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NC1CCS(=O)(=O)C1,val,5,1,1,98430
pos,POS-C033733,O=C(CN1CCN(c2ccccc2)CC1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,val,6,1,1,279746
pos,POS-C033742,O=C(CN1CCOC(c2cccc(F)c2)C1)Nc1nccs1,val,8,1,1,513307
pos,POS-C033746,O=C(CN1CCOCC1)N1N=C(c2cccc(F)c2)CC1c1cccs1,val,8,1,1,251913
pos,POS-C033757,O=C(CN1N=C(c2ccccc2)c2cc(Cl)ccc2S1(=O)=O)NC1CCCC1,val,5,1,1,281458
pos,POS-C033759,O=C(CN1c2cccc3cccc(c23)S1(=O)=O)c1ccccc1,val,5,1,1,199485
pos,POS-C033761,O=C(CN=S(=O)(c1ccccc1)C(F)(F)F)N1CCCCCC1,val,8,1,1,102277
pos,POS-C033779,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@H]1CCN(Cc2ccccc2)C1,val,8,1,1,312555
pos,POS-C033796,O=C(CNc1nc(-c2ccccn2)nc2sccc12)NC1CC1,val,8,1,1,461984
pos,POS-C033806,O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccoc2)c1,val,5,1,1,303970
pos,POS-C033809,O=C(COCc1ccccc1)N1CCCN(C2CCOC2)CC1,val,8,1,1,477217
pos,POS-C033813,O=C(COCc1ccccn1)NC12CCCC1NCC2,val,8,1,1,108259
pos,POS-C033814,O=C(COc1c(Cl)cc(Cl)cc1Cl)N/N=C/c1ccc[nH]1,val,5,1,1,35846
pos,POS-C033823,O=C(COc1ccc(Cl)cc1)N1CCC2CN(c3ccccn3)CC21,val,8,1,1,251319
pos,POS-C033826,O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc3nnc(-c4ccco4)n3n2)CC1,val,8,1,1,306506
pos,POS-C033830,O=C(COc1ccc(Cl)cc1)NCC1(c2ccsc2)CCCC1,val,5,1,1,216334
pos,POS-C033846,O=C(COc1ccc(Cl)cc1Br)Nc1nccs1,val,5,1,1,19742
pos,POS-C033847,O=C(COc1ccc(Cl)cc1Cl)N1CCC(Oc2ccncn2)C1,val,5,1,1,516203
pos,POS-C033855,O=C(COc1ccc(F)cc1)N1CCCC1c1nc(-c2ccc(F)cc2F)no1,val,5,1,1,275279
pos,POS-C033863,O=C(COc1ccc(F)cc1)NCC1(c2ccc(F)cc2)CC1,val,5,1,1,206059
pos,POS-C033868,O=C(COc1ccc(F)cc1)Nc1cnn(C2CCOCC2)c1,val,8,1,1,517745
pos,POS-C033877,O=C(COc1ccc2c(c1)OCO2)Nc1cc(N2CCN(c3ccccc3)CC2)ncn1,val,8,1,1,352849
pos,POS-C033886,O=C(COc1ccc2ccccc2c1)NNC(=O)C1CCCC1,val,5,1,1,217467
pos,POS-C033890,O=C(COc1cccc(-c2cnc3ccccc3n2)c1)c1ccccc1,val,5,1,1,328351
pos,POS-C033892,O=C(COc1cccc(Cl)c1)N/N=C/c1ccc2c(c1)OCO2,val,5,1,1,515641
pos,POS-C033893,O=C(COc1cccc(Cl)c1)NCCn1nc2c(cc1=O)CCC2,val,13,1,2,170205
pos,POS-C033899,O=C(COc1cccc2ccccc12)N/N=C/c1cccnc1,val,8,1,1,527565
pos,POS-C033900,O=C(COc1cccc2ccccc12)Nc1cccc2cccnc12,val,5,1,1,303647
pos,POS-C033901,O=C(COc1ccccc1)N1CC2CN(S(=O)(=O)c3ccc(F)cc3)CC(C1)O2,val,5,1,1,538807
pos,POS-C033907,O=C(COc1ccccc1)NCC(c1ccccc1)c1c[nH]c2ccccc12,val,5,1,1,363708
pos,POS-C033908,O=C(COc1ccccc1)NCC1(c2ccccc2)CCCC1,val,8,1,1,291005
pos,POS-C033928,O=C(COc1ccccc1F)N1CCCN(C2CCSC2)CC1,val,8,1,1,189640
pos,POS-C033929,O=C(COc1ccccc1F)N1CCN(C(=O)c2cnn3c2CCCC3)CC1,val,8,1,1,289140
pos,POS-C033930,O=C(COc1ccccc1F)NCC1(c2cccs2)CC1,val,8,1,1,126814
pos,POS-C033934,O=C(COc1ccccc1F)Nc1ccc2c(c1)CN(C(=O)c1cccs1)CC2,val,7,1,1,330290
pos,POS-C033960,O=C(CSC1CCCC1)NCCn1nc(-c2cccs2)n(C2CC2)c1=O,val,8,1,1,231520
pos,POS-C033968,O=C(CSCc1ccc(Br)cc1)N1CCOCC1,val,5,1,1,44796
pos,POS-C033972,O=C(CSCc1ccccc1)N1CCCN(C2CCSC2)CC1,val,5,1,1,235157
pos,POS-C033974,O=C(CSCc1ccccc1Cl)N/N=C/c1ccco1,val,8,1,1,58829
pos,POS-C033978,O=C(CSc1cc(N2CCCC2)ncn1)N1CCc2ccccc21,val,8,1,1,219448
pos,POS-C033980,O=C(CSc1cc(NCc2ccc(Cl)cc2)ncn1)Nc1cc(F)ccc1F,val,5,1,1,239808
pos,POS-C033989,O=C(CSc1ccc(-c2ccco2)nn1)c1ccc(F)cc1,val,9,1,1,116550
pos,POS-C033999,O=C(CSc1ccc(F)cc1)N1CC(Cn2ccnc2)C1,val,5,1,1,93037
pos,POS-C034006,O=C(CSc1ccc(N2CCCC2)nn1)Nc1ccc(Cl)cc1,val,8,1,1,462254
pos,POS-C034008,O=C(CSc1ccc2ccccc2c1)Nc1nncs1,val,5,1,1,508904
pos,POS-C034017,O=C(CSc1ccnc2cc(Cl)ccc12)c1ccccc1,val,8,1,1,521539
pos,POS-C034018,O=C(CSc1ccncc1)N1CC2CN(c3ccc(C4CC4)nn3)CC2C1,val,5,1,1,483641
pos,POS-C034036,O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccccc2)cn1,val,5,1,1,373763
pos,POS-C034041,O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)N1CCOCC1,val,5,1,1,304372
pos,POS-C034044,O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)N/N=C/c1ccccn1,val,8,1,1,329033
pos,POS-C034052,O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1)Nc1ncn[nH]1,val,5,1,1,116615
pos,POS-C034055,O=C(CSc1ncc(-c2ccccc2)[nH]1)Nc1cccc(Cl)c1,val,8,1,1,158909
pos,POS-C034057,O=C(CSc1ncc(CO)n1Cc1ccc(Cl)cc1)Nc1cccc(Cl)c1,val,8,1,1,242516
pos,POS-C034058,O=C(CSc1ncccn1)N/N=C/c1ccc2c(c1)OCO2,val,8,1,1,58238
pos,POS-C034077,O=C(CSc1nnc(-c2ccccc2F)o1)N1CCCC1,val,8,1,1,61268
pos,POS-C034079,O=C(CSc1nnc(-c2ccco2)o1)Nc1ccc(I)cc1,val,8,1,1,55599
pos,POS-C034080,O=C(CSc1nnc(-c2ccco2)o1)c1ccc(Cl)s1,val,8,1,1,34432
pos,POS-C034088,O=C(CSc1nnc2ccc3ccccc3n12)N1CCC(c2noc3ccc(F)cc23)CC1,val,8,1,1,362310
pos,POS-C034089,O=C(CSc1nnc2ccccn12)c1ccc(Cl)cc1,val,8,1,1,453164
pos,POS-C034091,O=C(CSc1nnc2n1CCN2c1ccc(F)cc1)N1CCCCC1,val,10,1,2,179549
pos,POS-C034101,O=C(C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1,val,5,1,1,378571
pos,POS-C034112,O=C(Cc1c(F)cccc1Cl)N1CC(Cn2ccnc2)C1,val,8,1,1,89151
pos,POS-C034116,O=C(Cc1c(F)cccc1Cl)NC1(c2cccs2)CCOCC1,val,1,1,1,166102
pos,POS-C034129,O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,val,8,1,1,280693
pos,POS-C034130,O=C(Cc1c[nH]c2ccccc12)N1CCc2nc3cc[nH]n3c(=O)c2C1,val,5,1,1,244067
pos,POS-C034135,O=C(Cc1c[nH]c2cccnc12)N[C@@H]1CC(Cn2cccn2)C[C@H]1O,val,8,1,1,474856
pos,POS-C034146,O=C(Cc1cc(-c2ccccc2)on1)N1CCc2ccccc2C1,val,5,1,1,481913
pos,POS-C034148,O=C(Cc1cc(-c2ccco2)on1)NCc1c(F)cccc1F,val,5,1,1,117282
pos,POS-C034162,O=C(Cc1ccc(Br)cc1)NC1CCN(c2cnsn2)CC1,val,5,1,1,94907
pos,POS-C034163,O=C(Cc1ccc(Br)cc1)NCc1ccc(C2CC2)nc1,val,5,1,1,165918
pos,POS-C034172,O=C(Cc1ccc(Cl)cc1)N1CCN(c2ccc(Cl)cc2)CC1,val,8,1,1,528931
pos,POS-C034179,O=C(Cc1ccc(Cl)cc1)NCCOc1ccc(F)cc1,val,5,1,1,122500
pos,POS-C034185,O=C(Cc1ccc(Cl)cc1)Nc1cnc(-c2ccccc2)nc1,val,8,1,1,199813
pos,POS-C034192,O=C(Cc1ccc(F)cc1)N1CC(c2nc(-c3ccco3)no2)C1,val,8,1,1,159484
pos,POS-C034197,O=C(Cc1ccc(F)cc1)N1CCN(c2ccc(=O)n(-c3cccc(Cl)c3)n2)CC1,val,7,1,1,331059
pos,POS-C034198,O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3ccsc3)cs2)CC1,val,4,1,1,533263
pos,POS-C034214,O=C(Cc1ccc(F)cc1F)NC1CN(c2cnccn2)C1,val,8,1,1,512796
pos,POS-C034218,O=C(Cc1ccc(O)cc1)N1CCCC1CC(O)c1ccccc1,val,5,1,1,291073
pos,POS-C034226,O=C(Cc1ccc2c(c1)CCO2)Nc1cccc2cccnc12,val,8,1,1,241515
pos,POS-C034234,O=C(Cc1ccc2ccccc2c1)Nc1cccc(Br)c1,val,5,1,1,199622
pos,POS-C034243,O=C(Cc1cccc(Cl)c1)Nc1n[nH]c2cccc(F)c12,val,5,1,1,82171
pos,POS-C034250,O=C(Cc1cccc(O)c1)N1CCC(C(=O)N2CCOCC2)CC1,val,5,1,1,231147
pos,POS-C034255,O=C(Cc1cccc2ccccc12)NCCn1ccn2nccc12,val,8,1,1,246885
pos,POS-C034272,O=C(Cc1ccccc1)NC(c1ccccc1)c1nc2ccccc2[nH]1,val,8,1,1,330385
pos,POS-C034287,O=C(Cc1ccccc1Br)N1CCN(c2ccnc(C(F)(F)F)c2)C(=O)C1,val,5,1,1,527324
pos,POS-C034296,O=C(Cc1ccccc1Cl)NCc1cc(-c2ccco2)on1,val,8,1,1,461171
pos,POS-C034313,O=C(Cc1cccnc1)N1CCCCC1c1nc(C2CC2)no1,val,5,1,1,181130
pos,POS-C034316,O=C(Cc1cccnc1)NC1CN(c2ncnc3ccsc23)C1,val,8,1,1,462042
pos,POS-C034321,O=C(Cc1cccs1)N(Cc1ccccc1)Cc1ccccc1,val,5,1,1,281069
pos,POS-C034326,O=C(Cc1cccs1)N1CCCCC(c2ccc(F)cc2)C1,val,5,1,1,216969
pos,POS-C034327,O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1,val,8,1,1,470061
pos,POS-C034330,O=C(Cc1cccs1)N1CCN=C1SCc1ccccc1,val,8,1,1,127792
pos,POS-C034337,O=C(Cc1cccs1)NCCn1nc(-c2ccco2)ccc1=O,val,8,1,1,516507
pos,POS-C034347,O=C(Cc1ccn(CC(F)(F)F)n1)Nc1ncccc1O,val,8,1,1,22507
pos,POS-C034348,O=C(Cc1ccn[nH]1)N1CCC(c2n[nH]c(=O)o2)CC1,val,5,1,1,450212
pos,POS-C034352,O=C(Cc1ccsc1)N1CCN(C(=O)c2cnn3c2CCCC3)CC1,val,5,1,1,475669
pos,POS-C034359,O=C(Cc1ccsc1)N[C@H]1CCN(C(=O)c2ccc3cc[nH]c3c2)C1,val,5,1,1,249441
pos,POS-C034377,O=C(Cc1csc(-c2cccc(Br)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,val,5,1,1,328835
pos,POS-C034386,O=C(Cc1csc(-c2ncccn2)n1)NCc1ccc2c(c1)CC(=O)N2,val,5,1,1,202436
pos,POS-C034405,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1cc(F)ccc1F,val,5,1,1,455922
pos,POS-C034406,O=C(Cc1nc(-c2ccccn2)n[nH]1)Nc1ccc(Cl)cc1,val,8,1,1,83410
pos,POS-C034414,O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1,val,5,1,1,477884
pos,POS-C034421,O=C(Cn1c(=O)ccn(Cc2ccccc2)c1=O)N1CCC(N2CCCC2)C1,val,5,1,1,322002
pos,POS-C034442,O=C(Cn1c(=O)sc2ccccc21)N1CCN(C(=O)C2CC2)CC1,val,5,1,1,175958
pos,POS-C034443,O=C(Cn1c(C(F)(F)F)nc2ccccc21)NCc1ccc2c(c1)OCCCO2,val,8,1,1,277422
pos,POS-C034444,O=C(Cn1c(C(F)(F)F)nc2ccccc21)c1ccccc1,val,8,1,1,116456
pos,POS-C034454,O=C(Cn1cc(-c2ccc(F)cc2)cn1)NCc1cncc(-c2ccsc2)c1,val,5,1,1,304229
pos,POS-C034458,O=C(Cn1cc(-c2ccccc2)ncc1=O)NCCn1cccc1,val,5,1,1,473152
pos,POS-C034462,O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc(F)cc1,val,5,1,1,383209
pos,POS-C034463,O=C(Cn1cc(CC2(O)CCC2)nn1)N1CCC(Cc2ccccc2)CC1,val,8,1,1,324148
pos,POS-C034467,O=C(Cn1ccc(=O)c2ccccc21)NCC1(N2CCOCC2)CCCCC1,val,8,1,1,344294
pos,POS-C034473,O=C(Cn1ccc2ccccc21)NC1CCC2OCCOC2C1,val,8,1,1,224491
pos,POS-C034484,O=C(Cn1cccc1)N1CCC(Oc2ccc3ccccc3n2)C1,val,8,1,1,249237
pos,POS-C034486,O=C(Cn1cccc1)N1CCC(n2cc(-c3ccccc3)nn2)C1,val,8,1,1,214794
pos,POS-C034500,O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)NCCc1c[nH]c2ccccc12,val,5,1,1,544696
pos,POS-C034513,O=C(Cn1cnc2cc(Cl)ccc2c1=O)NCC1CCCO1,val,5,1,1,92150
pos,POS-C034514,O=C(Cn1cnc2ccccc21)N1CCC(Oc2cnccn2)C1,val,8,1,1,168947
pos,POS-C034515,O=C(Cn1cnc2ccccc21)NCC1Cc2ccccc2CO1,val,7,1,1,249414
pos,POS-C034526,O=C(Cn1cnc2scc(-c3ccccc3Cl)c2c1=O)c1ccccc1,val,5,1,1,273692
pos,POS-C034540,O=C(Cn1nc(-c2ccccc2F)ccc1=O)N1CCCC1,val,8,1,1,126428
pos,POS-C034544,O=C(Cn1nc(C(=O)N2CCCCC2)c2ccccc21)Nc1nc2ccc(Cl)cc2s1,val,5,1,1,331150
pos,POS-C034548,O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCCc2ccccc21,val,5,1,1,251697
pos,POS-C034556,O=C(Cn1nc(C2CC2)ccc1=O)NCc1ccc(Cl)cc1,val,5,1,1,125637
pos,POS-C034557,O=C(Cn1nc(C2CC2)ccc1=O)Nc1cccc2ncccc12,val,8,1,1,204697
pos,POS-C034566,O=C(Cn1nc2c(cc1=O)CCCCC2)N[C@@H](Cc1ccccc1)C(=O)O,val,8,1,1,289930
pos,POS-C034569,O=C(Cn1nc2n(c1=O)CCCCC2)NCC(=O)N1CCc2ccccc2C1,val,5,1,1,295632
pos,POS-C034573,O=C(Cn1ncc2c(c1=O)N(CC1CC1)C(=O)CS2)Nc1ccccc1C(F)(F)F,val,5,1,1,243205
pos,POS-C034591,O=C(Cn1nnc(-c2ccccc2)n1)NC1CCc2ncnn2C1,val,8,1,1,513454
pos,POS-C034603,O=C(Cn1nnn(-c2ccccc2)c1=O)N1CCc2ccccc21,val,5,1,1,162743
pos,POS-C034605,O=C(Cn1nnnc1-c1ccc(Cl)cc1)Nc1nccs1,val,5,1,1,450936
pos,POS-C034606,O=C(Cn1nnnc1-c1ccsc1)N1CCC(Cc2ccccc2)CC1,val,5,1,1,257478
pos,POS-C034613,O=C(N/N=C/C1CCCCC1)c1ccc(C(=O)N/N=C/C2CCCCC2)o1,val,7,1,1,299314
pos,POS-C034619,O=C(N/N=C/c1ccc(Br)cc1)c1n[nH]c2c1CCCC2,val,5,1,1,89090
pos,POS-C034620,O=C(N/N=C/c1ccc(Br)s1)C1CCCCC1,val,10,1,1,27267
pos,POS-C034624,O=C(N/N=C/c1ccc(Cl)s1)c1csc2c1CCCC2,val,5,1,1,58994
pos,POS-C034628,O=C(N/N=C/c1ccc(Sc2ccccn2)o1)c1cccc(F)c1,val,8,1,1,521560
pos,POS-C034631,O=C(N/N=C/c1ccc2c(c1)OCO2)c1csc2ccccc12,val,8,1,1,156938
pos,POS-C034632,O=C(N/N=C/c1cccc(Br)c1)c1ccccn1,val,5,1,1,35669
pos,POS-C034639,O=C(N/N=C/c1cccnc1)c1[nH]nc2c1CCc1ccccc1-2,val,8,1,1,202313
pos,POS-C034645,O=C(N/N=C/c1cn[nH]c1-c1ccc(Cl)cc1)c1cccs1,val,5,1,1,82462
pos,POS-C034652,O=C(N1CC(Oc2cccnc2)C1)C1(c2cccs2)CCCC1,val,8,1,1,217242
pos,POS-C034681,O=C(NC(=S)N(CCO)Cc1ccccc1)c1cccs1,val,5,1,1,457280
pos,POS-C034685,O=C(NC(=S)N1CCOCC1)c1ccc(OCCc2ccccc2)c(Br)c1,val,5,1,1,482525
pos,POS-C034686,O=C(NC(=S)N1CCc2ccccc21)c1ccc(Br)o1,val,5,1,1,55918
pos,POS-C034691,O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc(Cl)c1Cl,val,5,1,1,248060
pos,POS-C034698,O=C(NC(=S)Nc1ccccc1F)c1ccc2ccccc2c1,val,5,1,1,527149
pos,POS-C034703,O=C(NC(=S)Nc1nc(-c2ccccc2)cs1)C1CCC1,val,8,1,1,91110
pos,POS-C034706,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)C1CCCO1,val,5,1,1,97914
pos,POS-C034720,O=C(NC(CO)Cc1c[nH]c2ccccc12)C1CCc2nccn2C1,val,6,1,1,259897
pos,POS-C034725,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCS(=O)(=O)C1,val,5,1,1,135254
pos,POS-C034726,O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1,val,5,1,1,201829
pos,POS-C034730,O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccccc1Cl,val,8,1,1,239903
pos,POS-C034733,O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2nc(-n3cccc3)sc2c1,val,5,1,1,304328
pos,POS-C034746,O=C(NC(c1ccccc1)C1CCCC1)N1CCS(=O)(=O)CC1,val,5,1,1,192711
pos,POS-C034747,O=C(NC(c1ccccc1)c1ccccc1)C1CC1c1ccccc1,val,8,1,1,350356
pos,POS-C034752,O=C(NC(c1cccs1)C1CCOCC1)c1cncc(F)c1,val,8,1,1,130500
pos,POS-C034753,O=C(NC1(C(=O)O)CC1)c1cc2c(s1)CCC2,val,5,1,1,505609
pos,POS-C034773,O=C(NC1(C(F)(F)F)Oc2ccccc2O1)N1CCCC1,val,5,1,1,39845
pos,POS-C034780,O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12,val,4,1,1,499269
pos,POS-C034781,O=C(NC1(c2ccccc2)CC1)c1occ2c1CCOC2,val,8,1,1,169411
pos,POS-C034789,O=C(NC12CCCC1NCC2)c1ncc(Br)cn1,val,5,1,1,27287
pos,POS-C034804,O=C(NC1CC1)C(c1ccc(F)cc1)N1CCC(N2CCCC2)C1,val,8,1,1,268187
pos,POS-C034812,O=C(NC1CC1)C1CCCN1C(=O)NCc1cnn(Cc2ccccc2)c1,val,5,1,1,295443
pos,POS-C034814,O=C(NC1CC1)C1CCCN1c1ncc(C(F)(F)F)s1,val,8,1,1,26439
pos,POS-C034823,O=C(NC1CC1)C1CN(c2nc(C(F)(F)F)cs2)CCO1,val,8,1,1,26410
pos,POS-C034836,O=C(NC1CC1)c1cccc(OCC2CCCN(C(=O)C3CCC3)C2)c1,val,8,1,1,324038
pos,POS-C034839,O=C(NC1CC2(C1)CC2(F)F)[C@]12CNC[C@H]1COC2,val,8,1,1,48453
pos,POS-C034840,O=C(NC1CC2(CCOCC2)C1)NC1CC2(CCOCC2)C1,val,5,1,1,197025
pos,POS-C034851,O=C(NC1CCC(O)CC1)N1CCN(C(=O)c2ccccn2)CC1,val,5,1,1,193325
pos,POS-C034855,O=C(NC1CCC(O)CC1)NC1CCN(C(=O)c2ccco2)CC1,val,5,1,1,194639
pos,POS-C034856,O=C(NC1CCC(O)CC1)c1c(C(F)(F)F)nc2ccccn12,val,7,1,1,92533
pos,POS-C034868,O=C(NC1CCCC1)C1CCN(S(=O)(=O)c2cc(C(=O)N3CCCC3)cs2)CC1,val,8,1,1,300251
pos,POS-C034869,O=C(NC1CCCC1)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1,val,5,1,1,102003
pos,POS-C034871,O=C(NC1CCCC1)N1CCC(c2ccccn2)CC1,val,8,1,1,150320
pos,POS-C034872,O=C(NC1CCCC1)N1CCCC1c1nc(-c2ccccc2)n[nH]1,val,8,1,1,229073
pos,POS-C034874,O=C(NC1CCCC1)c1cc(I)ccc1Cl,val,8,1,1,449447
pos,POS-C034875,O=C(NC1CCCC1)c1ccc(N2CCCCS2(=O)=O)cc1,val,8,1,1,148486
pos,POS-C034877,O=C(NC1CCCC1)c1cnc(-c2ccccc2)o1,val,8,1,1,93285
pos,POS-C034883,O=C(NC1CCCCC1)C(O)(c1ccccc1)c1ccccc1,val,5,1,1,290940
pos,POS-C034891,O=C(NC1CCCCC1)N1CCN(C2CC2)CC1,val,5,1,1,79541
pos,POS-C034895,O=C(NC1CCCCC1)c1cc(-c2ccccc2Cl)on1,val,5,1,1,129498
pos,POS-C034897,O=C(NC1CCCCC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1,val,5,1,1,112621
pos,POS-C034907,O=C(NC1CCCCCC1)c1ccc(COCC(F)(F)C(F)F)o1,val,8,1,1,145070
pos,POS-C034919,O=C(NC1CCCN(c2ccccc2F)C1=O)c1cnc2n1CCCC2,val,8,1,1,534415
pos,POS-C034921,O=C(NC1CCCNC1)OCc1ccccc1,val,5,1,1,48781
pos,POS-C034925,O=C(NC1CCCSC1)c1nc(C(F)(F)F)n2ccncc12,val,5,1,1,40029
pos,POS-C034926,O=C(NC1CCCc2[nH]c(=O)ccc21)C1CCCN1,val,5,1,1,73433
pos,POS-C034927,O=C(NC1CCCc2c1[nH]c1ccccc21)[C@H](c1ccccc1)n1cnnn1,val,5,1,1,309230
pos,POS-C034939,O=C(NC1CCN(C(=O)c2ccccc2F)CC1)c1onc2c1CCCC2,val,8,1,1,539211
pos,POS-C034941,O=C(NC1CCN(C(=O)c2ccncc2)C1)c1ccc2ccccc2n1,val,8,1,1,278186
pos,POS-C034943,O=C(NC1CCN(C(=O)c2ccoc2)CC1)C1CCCN1C(=O)c1ccccc1,val,8,1,1,339690
pos,POS-C034953,O=C(NC1CCN(CC2CC2)CC1)c1ccn(-c2ccc(F)cc2)n1,val,8,1,1,261578
pos,POS-C034956,O=C(NC1CCN(CCc2ccccc2)CC1)c1ccn[nH]1,val,8,1,1,187456
pos,POS-C034957,O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)ccc2o1,val,5,1,1,349821
pos,POS-C034977,O=C(NC1CCN(c2nnc3ccc(C(F)(F)F)cn23)CC1)c1cccc(F)c1,val,8,1,1,243319
pos,POS-C034987,O=C(NC1CCOC1c1ccc(Cl)c(F)c1)C1CC1c1c(F)cccc1F,val,8,1,1,276111
pos,POS-C034991,O=C(NC1CCOCC1)N(Cc1ccccn1)Cc1ccco1,val,10,1,1,183367
pos,POS-C035001,O=C(NC1CCS(=O)(=O)C1)N1CCC(Cc2ccccc2)CC1,val,5,1,1,192701
pos,POS-C035018,O=C(NC1CN(c2ccccn2)C1)c1ccc(C(F)(F)F)nc1,val,8,1,1,85823
pos,POS-C035023,O=C(NC1CN(c2ccccn2)C1)c1nc2ccccc2s1,val,8,1,1,121683
pos,POS-C035032,O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,val,10,1,2,458122
pos,POS-C035043,O=C(NCC#CCN1CCCC1)c1ccc(-c2ccccc2)cc1,val,8,1,1,312954
pos,POS-C035044,O=C(NCC#CCN1CCCC1)c1ccc(Br)cc1,val,8,1,1,94821
pos,POS-C035073,O=C(NCC(Cc1cccc(F)c1)N1CCNC1=O)C1CC1,val,8,1,1,141930
pos,POS-C035074,O=C(NCC(F)(F)F)C1CCN(Cc2noc(-c3ccc(F)cc3)n2)CC1,val,6,1,1,170884
pos,POS-C035090,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(Br)o1,val,5,1,1,303847
pos,POS-C035091,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(F)cc1,val,5,1,1,348514
pos,POS-C035093,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccco1,val,5,1,1,305352
pos,POS-C035094,O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cccs1,val,5,1,1,305560
pos,POS-C035115,O=C(NCC(c1ccsc1)n1cccn1)Nc1ccccc1Cl,val,8,1,1,122859
pos,POS-C035122,O=C(NCC1(C(O)c2ccccc2)CC1)c1n[nH]c2c1CCCC2,val,5,1,1,480271
pos,POS-C035128,O=C(NCC1(N2CCCCC2)CCCCC1)N1C2CCC1CC(O)C2,val,8,1,1,541141
pos,POS-C035141,O=C(NCC1(N2CCOCC2)CCCCC1)NC1COc2ccccc2C1,val,8,1,1,326372
pos,POS-C035157,O=C(NCC1(O)CCOCC1)Nc1ccccc1C(F)(F)F,val,5,1,1,68352
pos,POS-C035158,O=C(NCC1(O)CCOCC1)c1ccc(-c2ccccc2)cc1,val,5,1,1,534549
pos,POS-C035166,O=C(NCC1(OCCO)CCCC1)c1ccc2c(c1)OCO2,val,5,1,1,147593
pos,POS-C035198,O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl,val,5,1,1,549887
pos,POS-C035201,O=C(NCC1C2COCC12)C(c1ccccc1)N1CCCCC1=O,val,5,1,1,264038
pos,POS-C035212,O=C(NCC1CC1)C1CCCN(c2ncnc3[nH]ccc23)C1,val,8,1,1,146349
pos,POS-C035222,O=C(NCC1CCCN(C(=O)c2n[nH]c3ccccc3c2=O)C1)c1ccncc1Cl,val,5,1,1,307885
pos,POS-C035223,O=C(NCC1CCCN(CC(=O)N2CCc3sccc3C2)C1)C1CCCN1,val,5,1,1,301125
pos,POS-C035239,O=C(NCC1CCCO1)c1ccc(COc2ccc(Cl)cc2)cc1,val,8,1,1,251437
pos,POS-C035258,O=C(NCC1CCN(C2CCSC2)CC1)Nc1cccs1,val,8,1,1,112815
pos,POS-C035269,O=C(NCC1CCN(Cc2cccs2)CC1)c1cc(=O)[nH]c(C2CC2)n1,val,7,1,1,265490
pos,POS-C035271,O=C(NCC1CCN(c2ccccn2)CC1)Nc1cccs1,val,8,1,1,519828
pos,POS-C035274,O=C(NCC1CCN1Cc1nccs1)c1csc2ccccc12,val,8,1,1,168589
pos,POS-C035275,O=C(NCC1CCNC1)c1cc2cc(Cl)ccc2[nH]1,val,5,1,1,65248
pos,POS-C035294,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,val,8,1,1,348501
pos,POS-C035310,O=C(NCCC(O)c1ccccc1)c1cccc2ccccc12,val,5,1,1,482254
pos,POS-C035313,O=C(NCCC1(O)CCC1)NCc1cccnn1,val,5,1,1,31564
pos,POS-C035316,O=C(NCCC1=CCCCC1)C1CCCN(c2ncnc3c2oc2ccccc23)C1,val,5,1,1,368903
pos,POS-C035317,O=C(NCCC1=CCCCC1)c1cccc(C(=O)NCCC2=CCCCC2)c1,val,8,1,1,371299
pos,POS-C035325,O=C(NCCCCN1CCOCC1)c1cc2ccccc2o1,val,8,1,1,186744
pos,POS-C035329,O=C(NCCCCc1ccccc1)c1ccc(Br)o1,val,5,1,1,91839
pos,POS-C035346,O=C(NCCCNC(=O)c1ccccc1F)c1cccs1,val,8,1,1,457020
pos,POS-C035353,O=C(NCCCNC1CCCCC1)c1nc(=O)c2ccccc2[nH]1,val,8,1,1,476595
pos,POS-C035359,O=C(NCCCSc1ccc(F)cc1)Nc1ncccn1,val,8,1,1,63858
pos,POS-C035364,O=C(NCCCc1ccccc1)NCC1(c2ccc(F)cc2)CC1,val,8,1,1,483612
pos,POS-C035372,O=C(NCCCc1ccccc1)c1sc2ccccc2c1Cl,val,5,1,1,203367
pos,POS-C035373,O=C(NCCCc1cn[nH]c1)c1ccc(-c2ccncc2)c(C#Cc2ccc(F)cc2)c1,val,5,1,1,383445
pos,POS-C035377,O=C(NCCCn1ccnc1)c1cc(-c2ccco2)on1,val,24,1,1,62048
pos,POS-C035379,O=C(NCCCn1ccnc1)c1cccc(Br)c1,val,8,1,1,40904
pos,POS-C035380,O=C(NCCCn1ccnc1)c1ccccc1Br,val,8,1,1,40935
pos,POS-C035391,O=C(NCCN1C(=O)CNC1=O)N1CCC(Cc2ccccc2)CC1,val,8,1,1,231702
pos,POS-C035394,O=C(NCCN1CCC(c2cccs2)CC1)Nc1ccccc1F,val,5,1,1,224062
pos,POS-C035418,O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1,val,5,1,1,374998
pos,POS-C035419,O=C(NCCN1CCOCC1)c1c[nH]c2c(F)cccc2c1=O,val,8,1,1,517703
pos,POS-C035424,O=C(NCCN1CCS(=O)(=O)CC1)C1CC(=O)N(c2ccc3c(c2)Cc2ccccc2-3)C1,val,8,1,1,494048
pos,POS-C035426,O=C(NCCN1CCc2ccccc2C1)N1CCC(N2CCNC2=O)CC1,val,8,1,1,485001
pos,POS-C035462,O=C(NCCOc1ccccc1)NCc1cc(-c2ccco2)cs1,val,5,1,1,210456
pos,POS-C035472,O=C(NCC[C@H]1CCCC[C@H]1O)N[C@H]1C[C@@H]1c1ccco1,val,5,1,1,152447
pos,POS-C035482,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3cccc(F)c23)C1,val,5,1,1,489358
pos,POS-C035489,O=C(NCCc1c[nH]c2ccccc12)[C@@H](c1ccccc1)n1cnnn1,val,5,1,1,247486
pos,POS-C035493,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccncc2)nc2ccccc12,val,5,1,1,373714
pos,POS-C035504,O=C(NCCc1ccc(-c2cccs2)s1)Nc1ccccc1,val,8,1,1,164989
pos,POS-C035511,O=C(NCCc1ccc(F)cc1)c1cc2c(nn1)CCOC2,val,8,1,1,126525
pos,POS-C035513,O=C(NCCc1ccc(F)cc1)c1ccc2nnc(C3CC3)n2n1,val,8,1,1,164397
pos,POS-C035519,O=C(NCCc1ccc(O)cc1)c1ccc2nc(C(F)(F)F)[nH]c2c1,val,5,1,1,159197
pos,POS-C035541,O=C(NCCc1ccccc1)NCCc1ccccc1,val,8,1,1,179642
pos,POS-C035549,O=C(NCCc1ccccc1)c1ccccc1NC(=O)C1CC1,val,5,1,1,252333
pos,POS-C035550,O=C(NCCc1ccccc1)c1cn(-c2cccc(F)c2)nn1,val,5,1,1,162002
pos,POS-C035564,O=C(NCCc1ccncc1)Nc1ccc(Cl)c(Cl)c1,val,8,1,1,58694
pos,POS-C035574,O=C(NCCc1cnc2c(Cl)cnn2c1)N1CC(C2CCCCC2)C1,val,5,1,1,230205
pos,POS-C035576,O=C(NCCc1cnccn1)NC1CCC(O)CC1,val,5,1,1,51479
pos,POS-C035583,O=C(NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1)c1ccc(F)cc1,val,5,1,1,239346
pos,POS-C035584,O=C(NCCc1csc(-c2ccc(Cl)cc2)n1)c1cccs1,val,8,1,1,515646
pos,POS-C035598,O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)n1cnnn1,val,5,1,1,208131
pos,POS-C035604,O=C(NCCc1nnc2n1CCC2)C1CCOc2ccccc21,val,5,1,1,180984
pos,POS-C035609,O=C(NCCn1cc(-c2ccco2)cn1)c1cc2ccccc2o1,val,8,1,1,202116
pos,POS-C035612,O=C(NCCn1cc(-c2ccncc2)cn1)NCc1cccs1,val,8,1,1,132214
pos,POS-C035620,O=C(NCCn1ccc(-c2ccncc2)n1)c1ccc(Cl)s1,val,8,1,1,85421
pos,POS-C035625,O=C(NCCn1cccc1)C1CCC(Cn2cnc3ccccc3c2=O)CC1,val,5,1,1,341100
pos,POS-C035633,O=C(NCCn1cnc(C2CC2)cc1=O)c1ccc(Cl)cc1,val,8,1,1,125608
pos,POS-C035636,O=C(NCCn1cnc2ccsc2c1=O)C1(c2ccccc2)CCOCC1,val,8,1,1,285070
pos,POS-C035645,O=C(NCCn1nc(C(F)(F)F)cc1C1CC1)c1ccsc1,val,8,1,1,61064
pos,POS-C035651,O=C(NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21)c1cc2ccccc2o1,val,5,1,1,348050
pos,POS-C035656,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)c1cc(-c2ccccc2)on1,val,8,1,1,355333
pos,POS-C035664,O=C(NC[C@@H](O)c1cccc(Cl)c1)c1cn[nH]c1-c1ccc(Cl)s1,val,5,1,1,461145
pos,POS-C035669,O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1,val,5,1,1,295637
pos,POS-C035670,O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1,val,5,1,1,343314
pos,POS-C035673,O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,val,10,1,1,244950
pos,POS-C035678,O=C(NCc1cc(-c2ccc(Cl)cc2)on1)c1ccco1,val,8,1,1,82325
pos,POS-C035680,O=C(NCc1cc(-c2ccccc2)on1)c1ccc2c(c1)OCO2,val,5,1,1,200426
pos,POS-C035684,O=C(NCc1cc(-c2ccsc2)cs1)C1CCOCC1,val,5,1,1,97740
pos,POS-C035687,O=C(NCc1cc2ccccc2[nH]1)c1cc[nH]c(=O)c1,val,5,1,1,512464
pos,POS-C035693,O=C(NCc1ccc(-c2ccco2)nc1)c1ccccc1Cl,val,8,1,1,157326
pos,POS-C035694,O=C(NCc1ccc(-c2ccco2)o1)c1ccccc1Cl,val,5,1,1,117243
pos,POS-C035701,O=C(NCc1ccc(-c2nc3ccccc3o2)cc1)c1ccc2c(c1)OCCO2,val,5,1,1,348212
pos,POS-C035712,O=C(NCc1ccc(Cl)cc1)N1CC(Cn2ccnn2)C1,val,8,1,1,65416
pos,POS-C035719,O=C(NCc1ccc(Cl)cc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,val,5,1,1,284070
pos,POS-C035724,O=C(NCc1ccc(Cl)cc1)c1ccc(OCC2CCCO2)nc1,val,8,1,1,212527
pos,POS-C035729,O=C(NCc1ccc(Cn2ccccc2=O)cc1)N1CCN2CCCCC2C1,val,8,1,1,343283
pos,POS-C035740,O=C(NCc1ccc(F)cc1)N1CCn2nc(C3CC3)cc2C1,val,8,1,1,174915
pos,POS-C035767,O=C(NCc1ccc2c(c1)CNC2)NC1CCCCC1,val,5,1,1,150296
pos,POS-C035770,O=C(NCc1ccc2c(c1)OCO2)C1(c2cccs2)CCCC1,val,8,1,1,215519
pos,POS-C035775,O=C(NCc1ccc2c(c1)OCO2)N1CCC(n2nccn2)CC1,val,5,1,1,140287
pos,POS-C035783,O=C(NCc1ccc2c(n1)CCCC2)C1CCN(C(=O)N2CCCC2)CC1,val,8,1,1,543943
pos,POS-C035809,O=C(NCc1cccc2cc[nH]c12)N1CCC2(C1)OCc1ccccc12,val,5,1,1,310996
pos,POS-C035814,O=C(NCc1cccc2ccccc12)NCC1CN(c2ccccc2)C(=O)O1,val,5,1,1,332779
pos,POS-C035817,O=C(NCc1ccccc1)C(Cc1ccccc1)n1cccc1,val,5,1,1,282112
pos,POS-C035818,O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,val,10,1,2,527215
pos,POS-C035821,O=C(NCc1ccccc1)C1CCOc2ccccc21,val,8,1,1,169390
pos,POS-C035824,O=C(NCc1ccccc1)N1CCC(Oc2ncccc2Cl)CC1,val,5,1,1,216102
pos,POS-C035826,O=C(NCc1ccccc1)N1CCOc2ccccc2C1,val,8,1,1,171385
pos,POS-C035839,O=C(NCc1ccccc1)c1cc(=O)[nH]c(C2CC2)n1,val,5,1,1,90465
pos,POS-C035844,O=C(NCc1ccccc1)c1ncn(-c2ccc(Cl)cc2)n1,val,8,1,1,118760
pos,POS-C035851,O=C(NCc1ccccc1Cl)C(c1ccccc1)c1ccccc1,val,8,1,1,304954
pos,POS-C035860,O=C(NCc1ccccn1)C1COCC(=O)N1Cc1ccccc1,val,8,1,1,213752
pos,POS-C035863,O=C(NCc1ccccn1)c1[nH]ncc1I,val,13,1,2,9205
pos,POS-C035866,O=C(NCc1ccccn1)c1ccc(NS(=O)(=O)c2cccc(Cl)c2)cc1,val,8,1,1,240937
pos,POS-C035886,O=C(NCc1cccnc1OCC(F)(F)F)N1CCCC(O)C1,val,8,1,1,71131
pos,POS-C035911,O=C(NCc1cccs1)N1CCCC(Oc2ccncn2)C1,val,5,1,1,100347
pos,POS-C035920,O=C(NCc1cccs1)c1cccnc1OC1CCSC1,val,5,1,1,457275
pos,POS-C035931,O=C(NCc1ccnc(-n2ccnc2)c1)NCC1CCN(CC(F)(F)F)C1,val,8,1,1,182518
pos,POS-C035937,O=C(NCc1ccncc1)N1CCC(c2nc3c(s2)CCCC3)CC1,val,5,1,1,265829
pos,POS-C035939,O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1,val,5,1,1,260515
pos,POS-C035947,O=C(NCc1ccsc1)c1cc(-c2ccc3c(c2)OCO3)n[nH]1,val,5,1,1,119414
pos,POS-C035949,O=C(NCc1cn(-c2ccccc2)nn1)N1CCC2(CCOC2)C1,val,8,1,1,184617
pos,POS-C035966,O=C(NCc1cnn(Cc2ccccc2)c1)N1CCOCC2(CC2)C1,val,8,1,1,265091
pos,POS-C035973,O=C(NCc1csc(-c2ccccc2)n1)NC1CCCC2OCCC12,val,8,1,1,261885
pos,POS-C035977,O=C(NCc1nc(-c2ccccc2)no1)N1CCCCCC1,val,5,1,1,519181
pos,POS-C035978,O=C(NCc1nc(-c2ccco2)n[nH]1)N1CCC(c2ccccn2)CC1,val,5,1,1,219714
pos,POS-C035980,O=C(NCc1nc(=O)[nH][nH]1)c1coc(C2CCCC2)n1,val,5,1,1,450217
pos,POS-C035990,O=C(NCc1ncc(C(F)(F)F)[nH]1)C1CC1C1CCCCC1,val,8,1,1,105447
pos,POS-C035991,O=C(NCc1nccc(N2CCCC2)n1)c1cccc(Cl)c1,val,8,1,1,129764
pos,POS-C035992,O=C(NCc1nccc(N2CCCCC2)n1)c1cccs1,val,8,1,1,101156
pos,POS-C035993,O=C(NCc1nccc(N2CCOCC2)n1)c1ccccc1Cl,val,8,1,1,129892
pos,POS-C035998,O=C(NCc1nccnc1-c1cccs1)NC1CCOCC1,val,5,1,1,100450
pos,POS-C036012,O=C(NCc1nn[nH]n1)c1ccn(-c2ccccc2)n1,val,5,1,1,22921
pos,POS-C036016,O=C(NCc1nnc2n1CCCC2)C1NCCOc2ccccc21,val,8,1,1,184654
pos,POS-C036022,O=C(NCc1nnnn1-c1ccc(F)cc1)c1cc2ccccc2o1,val,5,1,1,521632
pos,POS-C036025,O=C(NCc1nnnn1C1CCCCC1)c1ccccc1Cl,val,8,1,1,98506
pos,POS-C036028,O=C(NCc1noc2c1CCCC2)N1CCOC(CCc2ccccc2)C1,val,8,1,1,322956
pos,POS-C036030,O=C(NCc1oc2ccc(Cl)cc2c1-c1ccccc1)C1CCOC1,val,5,1,1,277282
pos,POS-C036057,O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1,val,5,1,1,171634
pos,POS-C036064,O=C(NO)c1cnc(NC2(c3ccccc3)CCC(F)(F)CC2)nc1,val,5,1,1,170636
pos,POS-C036069,O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F,val,8,1,1,279558
pos,POS-C036072,O=C(NOCc1ccc(F)cc1)C1CCCN(C(=O)c2ccc(F)cc2)C1,val,8,1,1,482384
pos,POS-C036073,O=C(NOCc1ccccc1)c1cnc(C2CC2)[nH]c1=O,val,5,1,1,90735
pos,POS-C036082,O=C(NS(=O)(=O)CC1CCCCO1)c1ccc(Cl)o1,val,5,1,1,15560
pos,POS-C036084,O=C(NS(=O)(=O)Cc1ccccn1)[C@H]1C[C@@H]1C1CCNCC1,val,5,1,1,108711
pos,POS-C036086,O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F,val,8,1,1,494308
pos,POS-C036089,O=C(NS(=O)(=O)c1sccc1Cl)C1CCC2CCCCC2C1,val,5,1,1,105341
pos,POS-C036109,O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@@H](O)[C@@H](O)C1)c1cc2cc(Cl)ccc2[nH]1,val,8,1,1,353201
pos,POS-C036114,O=C(N[C@@H]1C=C[C@H](CO)C1)c1cccc2cnccc12,val,8,1,1,516860
pos,POS-C036118,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cc2n(c1)CCCC2,val,5,1,1,476414
pos,POS-C036119,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1ccc(C2CCC2)nc1,val,8,1,1,265038
pos,POS-C036125,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cn[nH]c1-c1ccc(Cl)cc1,val,8,1,1,479383
pos,POS-C036127,O=C(N[C@@H]1CN2CCC1CC2)c1n[nH]c2ccccc12,val,6,1,1,99959
pos,POS-C036129,O=C(N[C@@H]1C[C@H]1C1CCCCC1)C1CCCn2ncnc21,val,5,1,1,464627
pos,POS-C036130,O=C(N[C@@H]1C[C@H]2CC[C@@H]1O2)c1ccc2c(c1)[nH]c(=O)n2CC(F)(F)F,val,5,1,1,126188
pos,POS-C036143,O=C(N[C@H]1CCCC[C@@H]1NC(=O)c1ccccn1)c1ccccn1,val,8,1,1,218778
pos,POS-C036144,O=C(N[C@H]1CCCC[C@H]1C(=O)O)c1c[nH]n2c(=O)cc(-c3ccccc3)nc12,val,8,1,1,283434
pos,POS-C036164,O=C(Nc1c(S(=O)(=O)c2ccccc2)csc1Br)c1ccccc1Cl,val,5,1,1,155816
pos,POS-C036184,O=C(Nc1cc(C(F)(F)F)ncn1)N1CCN(C2CCC2)CC1,val,8,1,1,71185
pos,POS-C036190,O=C(Nc1cc(C2CCCO2)n[nH]1)c1ccccc1,val,8,1,1,63947
pos,POS-C036195,O=C(Nc1cc(Cl)ccc1N1CCOCC1)c1cccs1,val,8,1,1,89300
pos,POS-C036197,O=C(Nc1cc(Cl)ccc1OCC1CCCO1)N1CCN2CCOCC2C1,val,8,1,1,268146
pos,POS-C036207,O=C(Nc1cc(F)ccc1F)N1CCCC(c2nc(C3CC3)no2)C1,val,5,1,1,170641
pos,POS-C036226,O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccccc1F,val,5,1,1,238949
pos,POS-C036234,O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)C1CCCCC1,val,5,1,1,249253
pos,POS-C036250,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)C(=O)N1CCN(c2ccccc2)CC1,val,8,1,1,356111
pos,POS-C036252,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)C1CCCCC1,val,8,1,1,540568
pos,POS-C036254,O=C(Nc1ccc(C(=O)N2CCCCCC2)cc1)c1cn(C2CCOC2)nn1,val,8,1,1,295624
pos,POS-C036259,O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2ccccc2)cc1,val,5,1,1,550279
pos,POS-C036266,O=C(Nc1ccc(C2CCC2)cn1)N1CCC(O)(C(F)(F)F)CC1,val,8,1,1,141624
pos,POS-C036274,O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,val,5,1,1,487233
pos,POS-C036277,O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)C(F)(F)F,val,6,1,1,80121
pos,POS-C036283,O=C(Nc1ccc(Cl)c(Cl)c1)NC1CN(C2CCOCC2)C1,val,5,1,1,101876
pos,POS-C036285,O=C(Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1)c1cccc2ccccc12,val,5,1,1,276172
pos,POS-C036287,O=C(Nc1ccc(Cl)c2ncsc12)c1ccc2c(c1)OCCO2,val,8,1,1,116360
pos,POS-C036298,O=C(Nc1ccc(Cl)cc1)Nc1cccc(OCC2CCCO2)c1,val,8,1,1,212535
pos,POS-C036300,O=C(Nc1ccc(Cl)cc1)OCCSc1nc2ccccc2o1,val,5,1,1,118610
pos,POS-C036307,O=C(Nc1ccc(Cl)cc1N1CCOCC1)C1CCCO1,val,8,1,1,101972
pos,POS-C036314,O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(Br)o1,val,5,1,1,55977
pos,POS-C036316,O=C(Nc1ccc(F)c(C(F)(F)F)c1)c1cc(C2CC2)ncn1,val,5,1,1,82547
pos,POS-C036327,O=C(Nc1ccc(F)cc1F)c1ncn(-c2ccc(F)c(F)c2)n1,val,5,1,1,115434
pos,POS-C036332,O=C(Nc1ccc(N2CCCC2)nc1)NC1CC(=O)N(c2ccccc2)C1,val,8,1,1,290487
pos,POS-C036341,O=C(Nc1ccc(N2Cc3ccccc3C2=O)cc1)c1cccnc1,val,6,1,1,274803
pos,POS-C036346,O=C(Nc1ccc(NC(=S)NC(=O)c2ccccc2F)cc1)c1cccc(Cl)c1,val,5,1,1,302744
pos,POS-C036351,O=C(Nc1ccc(O)cc1)c1ccccc1O,val,5,1,1,37541
pos,POS-C036352,O=C(Nc1ccc(O)cc1)c1ccccc1OCc1ccccc1,val,5,1,1,276983
pos,POS-C036362,O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(n2cnnn2)CCCCC1,val,8,1,1,325958
pos,POS-C036363,O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,val,1,1,1,238547
pos,POS-C036383,O=C(Nc1ccc2[nH]nc(NC(=O)C3CCn4ccnc4C3)c2c1)C1CCn2ccnc2C1,val,1,1,1,354113
pos,POS-C036388,O=C(Nc1ccc2c(c1)C(=O)NCC2)NC1CC2CC1C1CCCC21,val,5,1,1,294768
pos,POS-C036393,O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1ccccc1)NC1CCCCC1,val,8,1,1,342153
pos,POS-C036394,O=C(Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1)C1CCCC1,val,8,1,1,259219
pos,POS-C036395,O=C(Nc1ccc2c(c1)CN(C(=O)C1CC1)CC2)c1ccc2ccccc2c1,val,8,1,1,363739
pos,POS-C036401,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(Br)o1,val,8,1,1,528295
pos,POS-C036402,O=C(Nc1ccc2c(c1)N(C(=O)C1CC1)CCC2)c1ccc(C(F)(F)F)cc1,val,8,1,1,306642
pos,POS-C036406,O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CC2)c1ccc(F)cc1,val,8,1,1,274637
pos,POS-C036407,O=C(Nc1ccc2c(c1)N(C(=O)c1cccs1)CCC2)C1CC1,val,5,1,1,210029
pos,POS-C036409,O=C(Nc1ccc2c(c1)OCCO2)C1COCC(=O)N1Cc1cccs1,val,5,1,1,211094
pos,POS-C036415,O=C(Nc1ccc2c(c1)OCCO2)c1ncnc2c1CCCC2,val,5,1,1,167783
pos,POS-C036419,O=C(Nc1ccc2c(c1)OCO2)N1CCC(Cn2cccn2)CC1,val,8,1,1,469455
pos,POS-C036428,O=C(Nc1ccc2ccccc2c1)c1ccc(-n2cccn2)nc1,val,8,1,1,239579
pos,POS-C036434,O=C(Nc1ccc2nc(N3CCOCC3)[nH]c2c1)c1cn[nH]c1-c1ccccc1,val,6,1,1,486259
pos,POS-C036439,O=C(Nc1ccc2ncsc2c1)c1coc(C2CCOCC2)n1,val,8,1,1,516347
pos,POS-C036444,O=C(Nc1cccc(-c2ccc3nncn3n2)c1)C1CCCC1,val,7,1,1,523291
pos,POS-C036448,O=C(Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3Cl)no2)c1)Nc1ccc(NC(=O)C2CC2)c(C(F)(F)F)c1,val,5,1,1,410091
pos,POS-C036451,O=C(Nc1cccc(-c2nn[nH]n2)c1)c1cc2ccccc2o1,val,8,1,1,116690
pos,POS-C036461,O=C(Nc1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1)C1=CSCCO1,val,8,1,1,313880
pos,POS-C036464,O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccsc1,val,5,1,1,305077
pos,POS-C036475,O=C(Nc1cccc(Cl)c1)NC1CCNCC1,val,5,1,1,28884
pos,POS-C036479,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cc2ccccc2o1,val,8,1,1,242774
pos,POS-C036485,O=C(Nc1cccc(Cn2nc3ccccn3c2=O)c1)N1CCCC(c2cc3ccccc3[nH]2)C1,val,5,1,1,391769
pos,POS-C036502,O=C(Nc1cccc(OC(F)(F)F)c1)N1CCCC(c2nnc3ccccn23)C1,val,7,1,1,245298
pos,POS-C036505,O=C(Nc1cccc(OCCOc2ccccc2)c1)c1cccnc1,val,8,1,1,277960
pos,POS-C036510,O=C(Nc1cccc2c1CCCC2)c1ccc(Br)cc1,val,5,1,1,163202
pos,POS-C036515,O=C(Nc1cccc2cccnc12)c1cncc(Br)c1,val,5,1,1,80878
pos,POS-C036519,O=C(Nc1cccc2ncccc12)c1ccc2nc(C3CC3)cn2n1,val,8,1,1,240554
pos,POS-C036520,O=C(Nc1cccc2ncccc12)c1ccccc1Br,val,8,1,1,116145
pos,POS-C036521,O=C(Nc1cccc2ncccc12)c1ncn(-c2ccc(Cl)cc2)n1,val,8,1,1,198333
pos,POS-C036527,O=C(Nc1ccccc1)N1CCC(N2C(=O)COCC2=O)CC1,val,10,1,1,139126
pos,POS-C036532,O=C(Nc1ccccc1)N1CCOC(c2ccc(F)cc2)C1,val,5,1,1,166789
pos,POS-C036533,O=C(Nc1ccccc1)N1CCOCC1c1ccccc1,val,8,1,1,171369
pos,POS-C036534,O=C(Nc1ccccc1)NC1CCCC(OC(=O)Nc2ccccc2)C1,val,5,1,1,289787
pos,POS-C036535,O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)[C@@H]3CCC[C@H]3C(=O)O)cc2)cc1,val,7,1,1,384139
pos,POS-C036536,O=C(Nc1ccccc1)Nc1ccc(NC(=O)N2CCCC(C(=O)NCC3CC3)C2)cc1,val,8,1,1,369692
pos,POS-C036537,O=C(Nc1ccccc1)Nc1ccc2nc(-c3cscn3)[nH]c2c1,val,8,1,1,158206
pos,POS-C036538,O=C(Nc1ccccc1)Nc1ccccc1OCC1CCCO1,val,8,1,1,217477
pos,POS-C036543,O=C(Nc1ccccc1)c1ccc(=O)n(CCN2CCOCC2)c1,val,8,1,1,221228
pos,POS-C036545,O=C(Nc1ccccc1)c1ccc(Cl)c(NC(=O)C2CCCC2)c1,val,5,1,1,248260
pos,POS-C036553,O=C(Nc1ccccc1)c1sc2cc3c(cc2c1Cl)OCO3,val,5,1,1,515516
pos,POS-C036556,O=C(Nc1ccccc1-c1cn2c(CN3CC[C@@H](O)C3)csc2n1)c1ccc2ccccc2c1,val,8,1,1,391184
pos,POS-C036558,O=C(Nc1ccccc1-c1nc2ccccc2[nH]1)C1CCCCC1,val,8,1,1,538841
pos,POS-C036564,O=C(Nc1ccccc1Br)c1cc2c(nn1)CCCC2,val,5,1,1,86560
pos,POS-C036565,O=C(Nc1ccccc1Br)c1cccc2ccccc12,val,5,1,1,156327
pos,POS-C036572,O=C(Nc1ccccc1C(=O)NC1CCCCNC1=O)c1cc2ccccc2s1,val,5,1,1,332794
pos,POS-C036596,O=C(Nc1ccccc1F)NC1CCN(C2CCOCC2)C1,val,8,1,1,148018
pos,POS-C036600,O=C(Nc1ccccc1N1CCCC1)NC1C2CCOC2C12CCC2,val,8,1,1,297877
pos,POS-C036602,O=C(Nc1ccccc1N1CCCC1=O)NC1CCCN(c2ncccn2)C1,val,8,1,1,293638
pos,POS-C036613,O=C(Nc1ccccc1OCC1CCCO1)c1cc(Cl)cc(Cl)c1,val,5,1,1,205565
pos,POS-C036614,O=C(Nc1ccccc1OCc1ccccc1)c1cccs1,val,8,1,1,202631
pos,POS-C036615,O=C(Nc1ccccn1)C1CCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1,val,8,1,1,324275
pos,POS-C036626,O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,val,8,1,1,364429
pos,POS-C036635,O=C(Nc1cccnc1)c1cccc(S(=O)(=O)N2CCCCC2)c1,val,8,1,1,175942
pos,POS-C036642,O=C(Nc1cccnn1)N1CCCCc2ccccc21,val,8,1,1,93980
pos,POS-C036653,O=C(Nc1ccn(CC(F)F)n1)N1CCc2cc(F)ccc2C1,val,8,1,1,89859
pos,POS-C036656,O=C(Nc1ccn(Cc2ccc(O)cc2C(F)(F)F)n1)c1c(F)cccc1F,val,15,1,1,198380
pos,POS-C036657,O=C(Nc1ccn(Cc2ccccc2)n1)c1noc2c1CCCCC2,val,8,1,1,253842
pos,POS-C036663,O=C(Nc1ccnc2ccnn12)c1ccc(Cn2cncn2)cc1,val,8,1,1,119624
pos,POS-C036664,O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,val,8,1,1,328208
pos,POS-C036679,O=C(Nc1ccncc1F)C1CCCN1c1ncnc2sccc12,val,5,1,1,120880
pos,POS-C036683,O=C(Nc1cn[nH]c1-c1ccccc1)c1ccc2[nH]ccc2c1,val,5,1,1,200479
pos,POS-C036688,O=C(Nc1cn[nH]c1-c1nccs1)C1CCN(CC(F)F)CC1,val,8,1,1,68176
pos,POS-C036702,O=C(Nc1cnc(N2CCNCC2)nc1)C1CC(=O)N(C2CCCCC2)C1,val,8,1,1,271524
pos,POS-C036703,O=C(Nc1cnc(N2CCNCC2)nc1)C1CCCO1,val,8,1,1,50553
pos,POS-C036709,O=C(Nc1cnc2ccccc2c1)c1ccc(Cl)c(Cl)c1,val,5,1,1,115743
pos,POS-C036710,O=C(Nc1cnc2ccccc2c1)c1ccc2nccn2c1,val,7,1,1,157002
pos,POS-C036716,O=C(Nc1cnn(-c2ncccc2F)c1)C1(F)CCC1,val,5,1,1,37982
pos,POS-C036726,O=C(Nc1cnn(CC2CCCO2)c1)c1ccc(Cl)s1,val,8,1,1,41234
pos,POS-C036738,O=C(Nc1cnn(Cc2nnc3n2CCCC3)c1)c1ccnn1CC(F)F,val,8,1,1,517580
pos,POS-C036740,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)Oc1ccccc1,val,16,1,2,348414
pos,POS-C036755,O=C(Nc1nc(-c2ccccc2)cs1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,val,8,1,1,348653
pos,POS-C036769,O=C(Nc1nc(CCC(=O)N2CCN(c3ccccc3)CC2)cs1)c1ccc(F)cc1,val,8,1,1,352208
pos,POS-C036775,O=C(Nc1nc2c(s1)CCCC2)c1cccc(C(F)(F)F)c1,val,8,1,1,85727
pos,POS-C036780,O=C(Nc1nc2c(s1)CN(Cc1ccccc1)CC2)C1CCCCC1,val,8,1,1,295298
pos,POS-C036795,O=C(Nc1nc2ccccc2s1)Nc1ccccc1Cl,val,5,1,1,453172
pos,POS-C036799,O=C(Nc1nc2ccncc2[nH]1)c1ccc(NS(=O)(=O)c2ccccc2)cc1,val,8,1,1,240658
pos,POS-C036802,O=C(Nc1ncc(Cc2ccc(F)cc2)s1)C1COc2ccccc2C1,val,8,1,1,276471
pos,POS-C036816,O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2Cl)o1,val,13,1,2,80188
pos,POS-C036819,O=C(Nc1nccs1)c1ccc(OCCc2ccccc2)cc1,val,8,1,1,203994
pos,POS-C036826,O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,val,8,1,1,472023
pos,POS-C036827,O=C(Nc1nnc(-c2ccccc2)o1)c1ccc2ccccc2c1,val,5,1,1,238980
pos,POS-C036838,O=C(Nc1nnc(Cc2ccc3c(c2)OCCO3)o1)C1CC1,val,8,1,1,90935
pos,POS-C036839,O=C(Nc1nnc(Cc2ccccc2)s1)c1ccccc1O,val,5,1,1,119369
pos,POS-C036840,O=C(Nc1nnc(Cc2cccs2)o1)c1ccc(F)cc1,val,5,1,1,453238
pos,POS-C036846,O=C(Nc1nncs1)C1CCN(C(=O)NCC2CC3CCC2C3)CC1,val,8,1,1,471222
pos,POS-C036853,O=C(Nc1sc2c(c1CN1CCN(C(=O)c3ccco3)CC1)CCCC2)c1ccccc1F,val,8,1,1,377106
pos,POS-C036865,O=C(O)C(CC(=O)N1CCC2(CCOCC2)C1)c1ccccc1,val,5,1,1,229847
pos,POS-C036871,O=C(O)C(Cc1ccccc1)CN(O)C(=O)Cc1ccccc1,val,5,1,1,215603
pos,POS-C036886,O=C(O)C(c1ccsc1)N1CCN(S(=O)(=O)c2ccccc2)CC1,val,5,1,1,517893
pos,POS-C036888,O=C(O)C1(C(=O)N2CCC(Nc3ncccc3Cl)CC2)CC=CC1,val,5,1,1,178569
pos,POS-C036899,O=C(O)C1(N2CCOCC2)CCC1,val,8,1,1,442936
pos,POS-C036907,O=C(O)C12CC(CN1)C2,val,8,1,1,431066
pos,POS-C036908,O=C(O)C12CCC(C(=O)NCCc3cnc4ccccc4c3)(CC1)C2,val,8,1,1,483159
pos,POS-C036914,O=C(O)C1=CCCNC1,val,5,1,1,431074
pos,POS-C036924,O=C(O)C1C2CCCC1CNC2,val,8,1,1,442833
pos,POS-C036944,O=C(O)C1CC(=O)N(c2ccccc2)C1,val,8,1,1,12121
pos,POS-C036948,O=C(O)C1CC(C2CCN(C(=O)OCc3ccccc3)CC2)C1,val,5,1,1,229925
pos,POS-C036952,O=C(O)C1CC(n2ccnn2)C1,val,8,1,1,434381
pos,POS-C036956,O=C(O)C1CC2CCC1N2C(=O)c1ccsc1,val,5,1,1,505583
pos,POS-C036968,O=C(O)C1CCC(C(=O)N2CCCc3ccccc32)CC1,val,5,1,1,185385
pos,POS-C036977,O=C(O)C1CCC(Nc2nccn3cnnc23)CC1,val,5,1,1,27977
pos,POS-C036981,O=C(O)C1CCC2CCCCC2N1,val,5,1,1,447282
pos,POS-C036986,O=C(O)C1CCCCC1C(=O)Nc1cccc2c1CCCC2,val,8,1,1,531337
pos,POS-C036989,O=C(O)C1CCCCC1C(=O)Nc1ccccc1F,val,5,1,1,66166
pos,POS-C036996,O=C(O)C1CCCCN1C(=O)C1CCCC1,val,8,1,1,32354
pos,POS-C036997,O=C(O)C1CCCCN1C(=O)C1CCCO1,val,8,1,1,18350
pos,POS-C037000,O=C(O)C1CCCCN1C(=O)c1cccc2c1COCC2,val,5,1,1,140908
pos,POS-C037007,O=C(O)C1CCCCN1S(=O)(=O)c1ccccc1,val,5,1,1,28602
pos,POS-C037015,O=C(O)C1CCCN(C(=O)Nc2ccccc2F)C1,val,8,1,1,43302
pos,POS-C037021,O=C(O)C1CCCN(C(=O)c2ccc(F)cc2)C1,val,8,1,1,41875
pos,POS-C037024,O=C(O)C1CCCN(C(=O)c2ccccn2)C1,val,8,1,1,449984
pos,POS-C037030,O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1,val,8,1,1,340284
pos,POS-C037046,O=C(O)C1CCCN1C(=O)Cc1[nH]nc2ccccc12,val,5,1,1,454148
pos,POS-C037059,O=C(O)C1CCCN1Cc1nc2c(F)cccc2[nH]1,val,8,1,1,451457
pos,POS-C037065,O=C(O)C1CCCN1c1ncccn1,val,8,1,1,440157
pos,POS-C037070,O=C(O)C1CCCc2ncnn21,val,8,1,1,434360
pos,POS-C037077,O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1,val,5,1,1,453931
pos,POS-C037095,O=C(O)C1CCN(Cc2cnnn2-c2ccccc2F)CC1,val,13,1,1,95865
pos,POS-C037108,O=C(O)C1CCN(c2noc3ccc(Cl)cc23)CC1,val,8,1,1,39548
pos,POS-C037116,O=C(O)C1CCc2[nH]ncc2C1,val,8,1,1,435057
pos,POS-C037120,O=C(O)C1CCc2nnc(-c3ccccc3)n2C1,val,6,1,1,40288
pos,POS-C037122,O=C(O)C1CCc2nncn2C1,val,8,1,1,434336
pos,POS-C037123,O=C(O)C1CCc2nncn2CC1,val,8,1,1,435359
pos,POS-C037127,O=C(O)C1CN(C(=O)C2CCCCC2)C1,val,8,1,1,18233
pos,POS-C037134,O=C(O)C1CNCC(c2ccccc2)C1,val,8,1,1,28163
pos,POS-C037135,O=C(O)C1CNCc2ccccc21,val,5,1,1,1727
pos,POS-C037141,O=C(O)C1CSC(Cc2ccccc2F)C(=O)N1,val,8,1,1,23984
pos,POS-C037146,O=C(O)C1Cc2ccncc2C1,val,8,1,1,446511
pos,POS-C037172,O=C(O)CC1(NC(=O)c2cccc(C(F)(F)F)c2)CCC1,val,5,1,1,453944
pos,POS-C037179,O=C(O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F,val,8,1,1,509755
pos,POS-C037189,O=C(O)CC1CCCCN1C(=O)c1cccc2ccsc12,val,5,1,1,132543
pos,POS-C037196,O=C(O)CC1CCCN(c2ccc3nnnn3n2)C1,val,5,1,1,16106
pos,POS-C037197,O=C(O)CC1CCCN1C(=O)CCn1cccn1,val,5,1,1,30366
pos,POS-C037205,O=C(O)CC1CCN(C(=O)CC2CCCO2)CC1,val,5,1,1,52560
pos,POS-C037208,O=C(O)CC1CCN(C(=O)c2cc(C3CC3)on2)CC1,val,5,1,1,71724
pos,POS-C037209,O=C(O)CC1CCN(CC(O)c2cccc(Cl)c2)CC1,val,4,1,1,105328
pos,POS-C037221,O=C(O)CC1NC(=O)c2ccccc21,val,5,1,1,9852
pos,POS-C037229,O=C(O)CCC(=O)NC(Cc1ccccc1)C(=O)O,val,5,1,1,44684
pos,POS-C037236,O=C(O)CCC(=O)Nc1ccc2c(cnn2C(=O)c2ccccc2)c1,val,5,1,1,202147
pos,POS-C037244,O=C(O)CCC1CCC(=O)N1,val,5,1,1,431535
pos,POS-C037249,O=C(O)CCC1CCCN(C(=O)CCn2nnc3ccccc3c2=O)C1,val,5,1,1,226036
pos,POS-C037252,O=C(O)CCC1CCCN(C(=O)c2cccnc2)C1,val,8,1,1,71577
pos,POS-C037254,O=C(O)CCC1CCCN1S(=O)(=O)c1cc(F)ccc1Cl,val,5,1,1,42888
pos,POS-C037256,O=C(O)CCC1CCN(C(=O)NC2CCCC2)C1,val,5,1,1,52720
pos,POS-C037259,O=C(O)CCC1Cc2ccccc2NC1=O,val,7,1,1,25973
pos,POS-C037267,O=C(O)CCCCCCC[C@H](O)[C@@H](O)CCCCCCO,val,8,1,1,155411
pos,POS-C037285,O=C(O)CCN(C(=O)c1nccc2cccnc12)C1CCOCC1,val,8,1,1,176264
pos,POS-C037288,O=C(O)CCN(CC1CCCO1)C(=O)C1CCc2cc(F)ccc21,val,8,1,1,224237
pos,POS-C037291,O=C(O)CCN(Cc1ccc(Cl)cc1)C(=O)N1CCOCC1,val,5,1,1,514124
pos,POS-C037305,O=C(O)CCNC(=O)c1cc2ccccc2c(=O)[nH]1,val,5,1,1,38687
pos,POS-C037307,O=C(O)CCNC(=O)c1ccc(NC(=O)c2ccc(Cl)o2)cc1,val,5,1,1,85273
pos,POS-C037310,O=C(O)CCNC(=O)c1cccc(OC(F)F)c1,val,5,1,1,11342
pos,POS-C037311,O=C(O)CCNC(=O)c1ccccc1,val,5,1,1,2135
pos,POS-C037316,O=C(O)CCSc1nnc(-c2ccc3ccccc3c2)o1,val,5,1,1,84079
pos,POS-C037322,O=C(O)CCc1ccc(NC(=O)c2cc(C3CC3)on2)cc1,val,5,1,1,127485
pos,POS-C037329,O=C(O)CCc1cncc2ccccc12,val,8,1,1,23058
pos,POS-C037330,O=C(O)CCc1cnccn1,val,5,1,1,433754
pos,POS-C037338,O=C(O)CCc1nc2cc(Cl)ccc2s1,val,8,1,1,447544
pos,POS-C037341,O=C(O)CCc1nc2ccccc2o1,val,8,1,1,9826
pos,POS-C037344,O=C(O)CCc1nccs1,val,5,1,1,430226
pos,POS-C037364,O=C(O)CN(C(=O)OCC1c2ccccc2-c2ccccc21)C1CCCC1,val,5,1,1,336931
pos,POS-C037371,O=C(O)CN(CCc1ccccc1)C(=O)C1CC2C=CC1C2,val,5,1,1,222747
pos,POS-C037375,O=C(O)CN1C(=O)CCCc2sccc21,val,8,1,1,2171
pos,POS-C037378,O=C(O)CN1C(=O)c2ccncc2C1=O,val,5,1,1,444337
pos,POS-C037391,O=C(O)CN1CCc2sccc2C1,val,8,1,1,440455
pos,POS-C037396,O=C(O)CNC(=O)C12CC3CC(CC(C3)C1)C2,val,16,1,1,452691
pos,POS-C037399,O=C(O)CNC(=O)C1CCCC1,val,8,1,1,501713
pos,POS-C037411,O=C(O)CNC(=O)Nc1ccccc1,val,5,1,1,439518
pos,POS-C037423,O=C(O)CNC(=O)c1ccc2c(c1)CCC2,val,8,1,1,25895
pos,POS-C037429,O=C(O)CNC(=O)c1cccnc1,val,13,1,1,438376
pos,POS-C037430,O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O,val,10,1,1,453308
pos,POS-C037440,O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1,val,6,1,1,351601
pos,POS-C037441,O=C(O)CNc1ccccc1C(F)(F)F,val,5,1,1,559936
pos,POS-C037442,O=C(O)CNc1ccccc1Cl,val,5,1,1,438240
pos,POS-C037449,O=C(O)COC1CCN(S(=O)(=O)c2cccnc2)CC1,val,5,1,1,29645
pos,POS-C037451,O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,val,5,1,1,319350
pos,POS-C037455,O=C(O)COc1ccc(NC(=O)c2ccnnc2)c2ccccc12,val,5,1,1,158063
pos,POS-C037459,O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1,val,5,1,1,364114
pos,POS-C037460,O=C(O)COc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,val,5,1,1,456606
pos,POS-C037469,O=C(O)CSc1nnc(-c2ccc(F)cc2)n1-c1ccccc1,val,8,1,1,117394
pos,POS-C037473,O=C(O)CSc1nnc2n(-c3ccccc3)c3ccccc3n12,val,8,1,1,117640
pos,POS-C037478,O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21,val,5,1,1,383958
pos,POS-C037485,O=C(O)Cc1cc2ccccc2c(=O)[nH]1,val,8,1,1,21112
pos,POS-C037488,O=C(O)Cc1ccc(-n2cnnc2)cc1,val,8,1,1,9501
pos,POS-C037490,O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1,val,16,1,1,302710
pos,POS-C037499,O=C(O)Cc1ccc2cnccc2c1,val,5,1,1,448796
pos,POS-C037513,O=C(O)Cc1ccn(C2CCCC2)n1,val,8,1,1,503027
pos,POS-C037543,O=C(O)Cc1nc(-c2ccccc2F)cs1,val,8,1,1,20076
pos,POS-C037558,O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2,val,5,1,1,493480
pos,POS-C037559,O=C(O)Cn1c2ccccc2c(=O)c2ccccc21,val,6,1,1,82977
pos,POS-C037561,O=C(O)Cn1cc(C(=O)N2CCC(OCc3ccccc3)C2)nn1,val,5,1,1,136007
pos,POS-C037572,O=C(O)Cn1ccc(C2CC2)n1,val,8,1,1,435001
pos,POS-C037583,O=C(O)Cn1cnc2c(NC(=O)OC(c3ccccc3)c3ccccc3)ncnc21,val,10,1,1,304440
pos,POS-C037587,O=C(O)Cn1cncc1-c1ccccc1,val,8,1,1,503932
pos,POS-C037589,O=C(O)Cn1cncn1,val,8,1,1,424665
pos,POS-C037599,O=C(O)Cn1ncc2ccccc21,val,8,1,1,445334
pos,POS-C037602,O=C(O)Cn1ncn2cccc2c1=O,val,5,1,1,438193
pos,POS-C037608,O=C(O)Cn1sc(=O)c2ccccc21,val,5,1,1,444964
pos,POS-C037617,O=C(O)[C@@H]1CCCN(C(=O)c2cnn(Cc3ccccc3)c2)C1,val,8,1,1,175473
pos,POS-C037629,O=C(O)[C@@H]1C[C@@H](C2CCCCC2)CN1,val,5,1,1,18826
pos,POS-C037633,O=C(O)[C@@H]1C[C@H]1c1cnn(-c2ccccc2)c1,val,8,1,1,38473
pos,POS-C037636,O=C(O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cncc(F)c1,val,5,1,1,85935
pos,POS-C037641,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1,val,5,1,1,355022
pos,POS-C037648,O=C(O)[C@H]1CC=C[C@H](NC(=O)[C@H]2C[C@H]3C=C[C@@H]2CC3)C1,val,5,1,1,147136
pos,POS-C037653,O=C(O)[C@H]1CCCN1,val,5,1,1,427869
pos,POS-C037665,O=C(O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)cc1,val,8,1,1,209052
pos,POS-C037666,O=C(O)[C@H]1CSC2(CCCC2)C(=O)N1,val,5,1,1,442280
pos,POS-C037668,O=C(O)[C@H]1Cc2ccccc2CN1,val,5,1,1,1800
pos,POS-C037676,O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O,val,13,1,1,305846
pos,POS-C037681,O=C(O)c1c(C(F)(F)F)nc2ccccn12,val,8,1,1,443914
pos,POS-C037688,O=C(O)c1c(F)cccc1-c1ncccn1,val,8,1,1,19675
pos,POS-C037696,O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O,val,5,1,1,54358
pos,POS-C037703,O=C(O)c1c[nH]cc(F)c1=O,val,4,1,1,429478
pos,POS-C037704,O=C(O)c1c[nH]cc1-c1cc(Cl)c2c(c1)OCCO2,val,5,1,1,35991
pos,POS-C037706,O=C(O)c1c[nH]cc1-c1ccccc1,val,5,1,1,448859
pos,POS-C037709,O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2ccccc12,val,5,1,1,198405
pos,POS-C037719,O=C(O)c1cc(-c2ccccn2)nc2ccc(Br)cc12,val,5,1,1,115531
pos,POS-C037731,O=C(O)c1cc(=O)c2ccccc2[nH]1,val,18,1,1,7412
pos,POS-C037739,O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2,val,10,1,1,80080
pos,POS-C037744,O=C(O)c1cc(C2CC2)c(Cl)cn1,val,8,1,1,502619
pos,POS-C037745,O=C(O)c1cc(C2CC2)nc2c(Cl)cnn12,val,5,1,1,7654
pos,POS-C037751,O=C(O)c1cc(Cc2ccccc2)[nH]n1,val,8,1,1,503775
pos,POS-C037753,O=C(O)c1cc(Cl)cc2cccnc12,val,6,1,1,6343
pos,POS-C037760,O=C(O)c1cc(F)cc2[nH]cnc12,val,6,1,1,436962
pos,POS-C037762,O=C(O)c1cc(F)cc2cccnc12,val,8,1,1,447435
pos,POS-C037772,O=C(O)c1cc(N2CCCC2=O)ccc1Cl,val,8,1,1,10347
pos,POS-C037777,O=C(O)c1cc(N2CCNC2=O)ccc1F,val,8,1,1,9089
pos,POS-C037793,O=C(O)c1cc2c(cn1)OCCC2,val,5,1,1,446600
pos,POS-C037801,O=C(O)c1cc2cc3ccccc3nc2s1,val,7,1,1,34472
pos,POS-C037806,O=C(O)c1cc2ccccc2n1Cc1ccncc1,val,8,1,1,83943
pos,POS-C037819,O=C(O)c1cc2n(n1)CCO2,val,5,1,1,429902
pos,POS-C037820,O=C(O)c1cc2nc(C3CC3)cc(C(F)(F)F)n2n1,val,8,1,1,19943
pos,POS-C037826,O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1,val,5,1,1,374433
pos,POS-C037837,O=C(O)c1ccc(-c2cnc[nH]2)cc1,val,8,1,1,8201
pos,POS-C037840,O=C(O)c1ccc(-c2cscn2)cc1,val,8,1,1,7264
pos,POS-C037844,O=C(O)c1ccc(-c2ncn[nH]2)cc1,val,8,1,1,559734
pos,POS-C037845,O=C(O)c1ccc(-n2[nH]c3c(cnc4c(F)cccc43)c2=O)cc1,val,8,1,1,155740
pos,POS-C037849,O=C(O)c1ccc(-n2cccn2)nc1,val,8,1,1,559798
pos,POS-C037851,O=C(O)c1ccc(-n2ccnc2)cn1,val,8,1,1,559742
pos,POS-C037857,O=C(O)c1ccc(-n2cnnc2)cc1,val,7,1,1,559778
pos,POS-C037864,O=C(O)c1ccc(=O)n(Cc2ccccc2Cl)c1,val,8,1,1,35966
pos,POS-C037866,O=C(O)c1ccc(C(=O)N2CCC(NC(=O)C3CCCCC3)CC2)c(F)c1,val,8,1,1,294526
pos,POS-C037879,O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,val,5,1,1,494664
pos,POS-C037880,O=C(O)c1ccc(CN2CCC(CN[C@@H]3C[C@H]3c3ccccc3)CC2)cc1,val,5,1,1,357629
pos,POS-C037890,O=C(O)c1ccc(CN2CCOCC2)c(C(F)(F)F)c1,val,8,1,1,41717
pos,POS-C037905,O=C(O)c1ccc(Cn2cccn2)s1,val,8,1,1,445565
pos,POS-C037908,O=C(O)c1ccc(F)c2c1CN(C(=O)C1CC=CC1)CC2,val,8,1,1,126843
pos,POS-C037909,O=C(O)c1ccc(F)c2c1CNCC2,val,8,1,1,194
pos,POS-C037915,O=C(O)c1ccc(N2CCC(Oc3ccc(F)cc3)CC2)nc1,val,8,1,1,166841
pos,POS-C037920,O=C(O)c1ccc(N2CCCCC2=O)cc1,val,8,1,1,25952
pos,POS-C037932,O=C(O)c1ccc(NC(=O)c2ccccn2)cc1,val,8,1,1,451029
pos,POS-C037935,O=C(O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1O,val,5,1,1,56169
pos,POS-C037936,O=C(O)c1ccc(Nc2cccnc2)cc1,val,6,1,1,505134
pos,POS-C037942,O=C(O)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1,val,8,1,1,200780
pos,POS-C037946,O=C(O)c1ccc(OC2CCNCC2)cc1,val,16,1,1,28320
pos,POS-C037953,O=C(O)c1ccc(OCCn2ccnc2)cc1,val,5,1,1,24497
pos,POS-C037954,O=C(O)c1ccc(Oc2ccccc2F)nc1,val,8,1,1,34722
pos,POS-C037962,O=C(O)c1ccc2c(=O)n3c(nc2c1)CCC3,val,7,1,1,21982
pos,POS-C037966,O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1,val,6,1,1,408570
pos,POS-C037984,O=C(O)c1ccc2ccncc2n1,val,8,1,1,444279
pos,POS-C037987,O=C(O)c1ccc2cnccc2n1,val,5,1,1,444245
pos,POS-C037989,O=C(O)c1ccc2cncnn12,val,5,1,1,432612
pos,POS-C038008,O=C(O)c1ccc2scnc2c1,val,8,1,1,437072
pos,POS-C038022,O=C(O)c1cccc(-n2cncn2)c1,val,7,1,1,559766
pos,POS-C038024,O=C(O)c1cccc(C(=O)N2CCCC2)n1,val,8,1,1,13307
pos,POS-C038027,O=C(O)c1cccc(C(=O)NC2CC=CCC2)c1,val,8,1,1,64878
pos,POS-C038031,O=C(O)c1cccc(CCNS(=O)(=O)N2CCCCC2)c1,val,5,1,1,75473
pos,POS-C038034,O=C(O)c1cccc(CN2C(=O)/C(=C(\c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1,val,8,1,1,401595
pos,POS-C038040,O=C(O)c1cccc(CNC(=O)c2ccc3n[nH]nc3c2)c1,val,5,1,1,84357
pos,POS-C038048,O=C(O)c1cccc(N2CCCC(C(=O)Nc3ccccc3)C2)n1,val,8,1,1,213593
pos,POS-C038052,O=C(O)c1cccc(N2CCN(c3ccc(F)cc3)CC2)n1,val,5,1,1,126444
pos,POS-C038055,O=C(O)c1cccc(NC(=O)C2CC2)c1,val,8,1,1,12090
pos,POS-C038091,O=C(O)c1cccc2nccnc12,val,5,1,1,444298
pos,POS-C038092,O=C(O)c1cccc2nncn12,val,7,1,1,432551
pos,POS-C038115,O=C(O)c1ccccc1NC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1,val,5,1,1,243823
pos,POS-C038117,O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O,val,5,1,1,508774
pos,POS-C038121,O=C(O)c1ccccc1OC1CC1,val,5,1,1,830
pos,POS-C038125,O=C(O)c1ccccc1S(=O)(=O)N1CCCC1,val,8,1,1,15254
pos,POS-C038128,O=C(O)c1cccn(CC(F)(F)F)c1=O,val,6,1,1,437337
pos,POS-C038131,O=C(O)c1cccn1Cc1cccnc1,val,8,1,1,503624
pos,POS-C038132,O=C(O)c1cccn1Cc1ccncc1,val,8,1,1,503833
pos,POS-C038135,O=C(O)c1cccn2ccnc12,val,5,1,1,437618
pos,POS-C038172,O=C(O)c1ccnc(NC2CCCC2)c1,val,8,1,1,15648
pos,POS-C038175,O=C(O)c1ccnc(Oc2ccccc2F)c1,val,8,1,1,34730
pos,POS-C038184,O=C(O)c1ccncc1N1CCCC1,val,5,1,1,2634
pos,POS-C038203,O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4ccc(N5C[C@H](CO)OC5=O)cc4F)CC3)c(F)cc2c1=O,val,4,1,1,402305
pos,POS-C038209,O=C(O)c1cn(C2CCN(c3nc4ccccc4s3)C2)nn1,val,5,1,1,59745
pos,POS-C038210,O=C(O)c1cn(C2CCOC2)cn1,val,8,1,1,501514
pos,POS-C038214,O=C(O)c1cn(CC2CCCCN2)cc1C(F)(F)F,val,8,1,1,505864
pos,POS-C038227,O=C(O)c1cn[nH]c1-c1ccc(F)c(Cl)c1,val,8,1,1,6297
pos,POS-C038241,O=C(O)c1cnc(-c2ccccc2F)s1,val,8,1,1,447480
pos,POS-C038247,O=C(O)c1cnc(Cc2ccc(F)cc2)s1,val,8,1,1,20092
pos,POS-C038270,O=C(O)c1cnc2ncc(Cl)cn12,val,8,1,1,432248
pos,POS-C038281,O=C(O)c1cncc2c(C(F)(F)F)cccc12,val,6,1,1,504828
pos,POS-C038286,O=C(O)c1cncn1-c1ccccc1Cl,val,7,1,1,6749
pos,POS-C038293,O=C(O)c1cnn(-c2ccccn2)c1,val,8,1,1,559758
pos,POS-C038307,O=C(O)c1cnn2c1NCC2,val,5,1,1,430150
pos,POS-C038313,O=C(O)c1cnn2ccncc12,val,5,1,1,432563
pos,POS-C038317,O=C(O)c1cnnn1-c1ccccc1,val,8,1,1,559704
pos,POS-C038318,O=C(O)c1cnnn1-c1ccccc1Cl,val,8,1,1,559420
pos,POS-C038320,O=C(O)c1coc(-c2ccccc2)n1,val,8,1,1,7404
pos,POS-C038333,O=C(O)c1csc(-c2cnccn2)n1,val,5,1,1,437000
pos,POS-C038336,O=C(O)c1csc(C2CC2)n1,val,4,1,1,433306
pos,POS-C038339,O=C(O)c1csc(CCNC(=O)C2CC=CCC2)n1,val,5,1,1,451896
pos,POS-C038341,O=C(O)c1csc(CCNC(=O)c2ccccn2)n1,val,5,1,1,22719
pos,POS-C038345,O=C(O)c1csc(Cc2ccccc2)n1,val,8,1,1,20943
pos,POS-C038354,O=C(O)c1csc2ncc(Cl)cc12,val,5,1,1,502203
pos,POS-C038364,O=C(O)c1nc(-c2ccccc2)oc1C1CC1,val,8,1,1,37517
pos,POS-C038382,O=C(O)c1nccc2occc12,val,8,1,1,437149
pos,POS-C038383,O=C(O)c1ncccc1-n1ncc2ccccc21,val,5,1,1,54952
pos,POS-C038404,O=C(O)c1nn(-c2ccccc2)c2c1CCC2,val,6,1,1,38486
pos,POS-C038412,O=C(O)c1nnn(-c2ccc(Cl)cc2)c1-c1ccncc1,val,5,1,1,80608
pos,POS-C038423,O=C(O)c1sc(-c2ccccc2)nc1C(F)F,val,8,1,1,19606
pos,POS-C038440,O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1,val,8,1,1,540495
pos,POS-C038446,O=C(OCC#CCSc1nc2ccccc2s1)c1ccco1,val,8,1,1,116761
pos,POS-C038447,O=C(OCC(=O)N1CCN(c2ccc(F)cc2)CC1)c1cncc(Br)c1,val,5,1,1,472296
pos,POS-C038448,O=C(OCC(=O)c1cccc2ccccc12)c1cccc(N2C(=O)C3CC=CCC3C2=O)c1,val,3,1,1,390769
pos,POS-C038452,O=C(OCC12OC1C=CC(OC(=O)c1ccccc1)C2O)c1ccccc1,val,8,1,1,306078
pos,POS-C038465,O=C(OCOC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)OCOC(=O)OC1CCOCC1)OC1CCOCC1,val,8,1,1,407152
pos,POS-C038467,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,val,8,1,1,397857
pos,POS-C038483,O=C(OCc1ccccc1)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1,val,5,1,1,285968
pos,POS-C038486,O=C(OCc1ccccc1)c1cccc(-c2nnc(-c3ccccc3)o2)c1,val,8,1,1,328356
pos,POS-C038500,O=C(O[C@H]1CN2CCC1CC2)N1CCc2ccccc2[C@@H]1c1ccccc1,val,37,1,1,355740
pos,POS-C038502,O=C(Oc1c(-c2ccccc2)c(=O)n2c3c(cccc13)CCC2)c1ccccc1,val,8,1,1,373479
pos,POS-C038509,O=C(Oc1ccc(NC2=NS(=O)(=O)c3ccccc32)cc1)c1cccnc1,val,8,1,1,238993
pos,POS-C038530,O=C(c1[nH]nc2c(=O)[nH]cnc12)N(Cc1ccccc1F)C1CC1,val,5,1,1,120826
pos,POS-C038535,O=C(c1c(F)cccc1Cl)N1CCC(CSCc2ccco2)CC1,val,4,1,1,212383
pos,POS-C038537,O=C(c1c(F)cccc1Cl)N1CCN(CC(O)c2ccco2)CC1,val,8,1,1,170083
pos,POS-C038538,O=C(c1c(F)cccc1F)N1CC(COc2cccnc2)C1,val,8,1,1,120333
pos,POS-C038539,O=C(c1c(F)cccc1F)N1CCN(c2ncc(Cl)s2)CC1,val,8,1,1,57191
pos,POS-C038545,O=C(c1c[nH]c2cc([N+](=O)[O-])ccc12)N1CCc2nc[nH]c2C1,val,5,1,1,86220
pos,POS-C038552,O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4C[C@H]2CN2CCOCC2)OCO3)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1,val,8,1,1,421545
pos,POS-C038557,O=C(c1cc(-c2ccccc2)on1)N1CCC(COc2ccc(F)cn2)C1,val,5,1,1,481780
pos,POS-C038558,O=C(c1cc(-c2ccccc2)on1)N1CCC(CSCc2ccco2)CC1,val,5,1,1,313215
pos,POS-C038576,O=C(c1cc(=O)c2ccccc2[nH]1)N1CCN(c2cccc(C(F)(F)F)c2)CC1,val,8,1,1,305046
pos,POS-C038585,O=C(c1cc(C2CC2)[nH]n1)N1CC2CN(c3ncccn3)CC2C1,val,8,1,1,525176
pos,POS-C038588,O=C(c1cc(C2CC2)ncn1)N1CCN(c2ncccn2)CC1,val,8,1,1,518380
pos,POS-C038600,O=C(c1cc(Cl)sc1Cl)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1,val,5,1,1,116218
pos,POS-C038602,O=C(c1cc(F)c(Cl)cc1F)N1CCCCC1c1ncon1,val,5,1,1,57174
pos,POS-C038604,O=C(c1cc(F)cc(F)c1)N1CCC(c2nncn2C2CC2)CC1,val,8,1,1,170571
pos,POS-C038622,O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCCCC1c1ncc[nH]1,val,8,1,1,467435
pos,POS-C038624,O=C(c1cc2ccc(Cl)cc2[nH]1)N1CC(C2CCOC2)C1,val,5,1,1,129493
pos,POS-C038625,O=C(c1cc2ccc(OC(F)(F)F)cc2[nH]1)N1CC2CCC1C2,val,5,1,1,123059
pos,POS-C038627,O=C(c1cc2ccccc2[nH]1)N1CC(Cn2cc(Cl)cn2)C1,val,8,1,1,122740
pos,POS-C038641,O=C(c1cc2ccccn2c1)N1CCCC(Oc2ncc(Br)cn2)C1,val,5,1,1,205527
pos,POS-C038643,O=C(c1cc2n(n1)C(C(F)(F)F)CC(c1ccc(Br)cc1)N2)N1CCCCC1,val,5,1,1,251194
pos,POS-C038650,O=C(c1cc[nH]c(=O)c1)N1CCC(Cc2ccc(F)cc2)C1,val,5,1,1,166776
pos,POS-C038651,O=C(c1ccc(-c2c(Cl)cccc2Cl)o1)N1CC2CC(C1)c1cccc(=O)n1C2,val,5,1,1,328858
pos,POS-C038654,O=C(c1ccc(-c2cccc(Cl)c2)cc1)N1CC(n2cc(COc3ccccc3)nn2)C1,val,8,1,1,373872
pos,POS-C038657,O=C(c1ccc(-c2ccccc2)cc1)N1CC2CC3CC2C1C3O,val,5,1,1,541956
pos,POS-C038662,O=C(c1ccc(-c2ccsc2)cc1)N1CCCN(C2CCOC2)CC1,val,5,1,1,483762
pos,POS-C038663,O=C(c1ccc(-c2ccsc2)cc1)N1CCc2ncncc2C1,val,5,1,1,202213
pos,POS-C038667,O=C(c1ccc(-c2n[nH]c(C3CC3)n2)cc1)N1CCOCC1CCO,val,8,1,1,225710
pos,POS-C038681,O=C(c1ccc(=O)[nH]c1)N1CCN2C(=O)NCC2C1,val,5,1,1,27047
pos,POS-C038687,O=C(c1ccc(Br)cc1)N1CCc2ccccc2C1,val,5,1,1,515740
pos,POS-C038688,O=C(c1ccc(Br)cc1)N1CCc2nc[nH]c2C1,val,5,1,1,37592
pos,POS-C038691,O=C(c1ccc(Br)o1)N(CCc1cccs1)C1CC1,val,5,1,1,60171
pos,POS-C038703,O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2nnc3ccccn23)CC1,val,7,1,1,203657
pos,POS-C038709,O=C(c1ccc(C(F)(F)F)nc1)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1,val,8,1,1,349762
pos,POS-C038720,O=C(c1ccc(COc2ccc(Br)cc2)cc1)N1CCCC1,val,8,1,1,208607
pos,POS-C038733,O=C(c1ccc(Cl)cc1Cl)N1CC(Oc2ccncc2)C1,val,8,1,1,83095
pos,POS-C038737,O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F,val,5,1,1,55882
pos,POS-C038740,O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCCN2)C1,val,16,1,1,310469
pos,POS-C038744,O=C(c1ccc(F)cc1)N1CCC(c2nc3ccccc3o2)CC1,val,7,1,1,243436
pos,POS-C038746,O=C(c1ccc(F)cc1)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1,val,5,1,1,306555
pos,POS-C038751,O=C(c1ccc(F)cc1)N1CCc2nc(COc3ccccc3)oc2C1,val,5,1,1,276479
pos,POS-C038757,O=C(c1ccc(N2C(=O)CCC2=O)cc1)N1CCC(Oc2nccc(C(F)(F)F)n2)CC1,val,5,1,1,306671
pos,POS-C038758,O=C(c1ccc(N2CCCCS2(=O)=O)cc1)N1CCOCC1,val,8,1,1,106074
pos,POS-C038761,O=C(c1ccc(N2CCOCC2)cc1)N1CC(Cn2ccnn2)C1,val,13,1,1,184670
pos,POS-C038765,O=C(c1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)N1CCN(c2ccccn2)CC1,val,8,1,1,316198
pos,POS-C038767,O=C(c1ccc(NCC2CC2)nc1)N1CCCCC1c1nnc2n1CCCC2,val,5,1,1,324469
pos,POS-C038786,O=C(c1ccc(OCC2CCCN(C(=O)c3ccc(F)c(F)c3)C2)cc1)N1CCOCC1,val,8,1,1,366978
pos,POS-C038808,O=C(c1ccc2c(c1)OCO2)N1CCC(Nc2cccnc2)C1,val,8,1,1,167746
pos,POS-C038811,O=C(c1ccc2c(c1)OCO2)N1CCCN(C2CCSCC2)CC1,val,8,1,1,230993
pos,POS-C038817,O=C(c1ccc2c(c1)OCO2)N1CCn2c(nnc2-c2ccccc2)C1,val,8,1,1,242142
pos,POS-C038825,O=C(c1ccc2ccccc2c1)c1nn(-c2ccccc2)c2nc(=O)cc(-c3ccccc3)n12,val,4,1,1,397406
pos,POS-C038831,O=C(c1ccc2n[nH]nc2c1)N1CCCC(n2cc(CO)nn2)C1,val,5,1,1,97643
pos,POS-C038836,O=C(c1ccc2nccnc2c1)N1CC2(CC(c3ccccc3)C2)C1,val,5,1,1,306918
pos,POS-C038843,O=C(c1ccc2nnc(C(F)F)n2c1)N1CCC1c1ccc(Cl)cc1,val,5,1,1,157227
pos,POS-C038845,O=C(c1ccc2nnnn2c1)N1CCCC1Cc1ccccc1,val,5,1,1,523094
pos,POS-C038850,O=C(c1ccc[nH]c1=O)N1CCCC(c2ccn[nH]2)C1,val,5,1,1,510172
pos,POS-C038852,O=C(c1cccc(-c2ccc(N3CCCCCC3)nc2)c1)N1CCC2(CC1)OCCO2,val,7,1,1,380666
pos,POS-C038859,O=C(c1cccc(Br)c1)N1CCC(n2ccnn2)CC1,val,10,1,2,62717
pos,POS-C038864,O=C(c1cccc(C(F)(F)F)c1)N1CCN(c2nc(CN3CCOCC3)cs2)CC1,val,5,1,1,288922
pos,POS-C038875,O=C(c1cccc(I)c1)N1CCN(c2ccccn2)CC1,val,8,1,1,462152
pos,POS-C038889,O=C(c1cccc2[nH]ccc12)N1CCCC1c1nc(-c2cccc(Cl)c2)no1,val,8,1,1,303993
pos,POS-C038898,O=C(c1cccc2ccccc12)N1CCN(Cc2nnnn2-c2cccc(F)c2)CC1,val,8,1,1,349852
pos,POS-C038901,O=C(c1ccccc1)C1CCN(C(=O)c2nnn(-c3ccccc3)c2-n2cccc2)CC1,val,5,1,1,375165
pos,POS-C038904,O=C(c1ccccc1)N1CC2CC1(C(=O)O)C2,val,8,1,1,40793
pos,POS-C038910,O=C(c1ccccc1)N1CCCc2ccc(NS(=O)(=O)C3CCCCC3)cc21,val,8,1,1,340913
pos,POS-C038920,O=C(c1ccccc1)c1ccccc1NC(=O)[C@@H]1CCCN1Cc1ccccc1,val,8,1,1,375544
pos,POS-C038922,O=C(c1ccccc1-n1cnnn1)N1CCN(c2ccccc2)CC1,val,8,1,1,211964
pos,POS-C038926,O=C(c1ccccc1Br)N1CCN(c2ccc(N3CCCCC3)nn2)CC1,val,6,1,1,291528
pos,POS-C038929,O=C(c1ccccc1C(F)(F)F)N1CCC(N2CC(=O)N(C3CC3)C2=O)CC1,val,8,1,1,251760
pos,POS-C038938,O=C(c1ccccc1Cl)c1nccc2c1[nH]c1ccccc12,val,8,1,1,198155
pos,POS-C038943,O=C(c1ccccc1O)N1CCC(c2ccco2)C1,val,5,1,1,91536
pos,POS-C038947,O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1,val,5,1,1,467497
pos,POS-C038952,O=C(c1ccccn1)N1CCSC(c2cccs2)CC1,val,5,1,1,457461
pos,POS-C038956,O=C(c1cccnc1)N1CC(S(=O)(=O)C2CCCCC2)C1,val,8,1,1,459615
pos,POS-C038964,O=C(c1ccco1)N(CCc1cccs1)C1CCOCC1,val,5,1,1,140789
pos,POS-C038969,O=C(c1ccco1)N1CCN(C(=O)c2cc3ccccc3o2)CC1,val,8,1,1,204476
pos,POS-C038971,O=C(c1ccco1)N1CCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)CC1,val,8,1,1,338319
pos,POS-C038976,O=C(c1ccco1)N1CCN(c2ncncc2-c2nc(-c3ccccc3F)no2)CC1,val,8,1,1,304239
pos,POS-C038982,O=C(c1cccs1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C1CCS(=O)(=O)C1,val,5,1,1,485806
pos,POS-C038983,O=C(c1cccs1)N1CC(c2nc(-c3ccccc3)no2)C1,val,8,1,1,119348
pos,POS-C038986,O=C(c1cccs1)N1CCCC(c2n[nH]c(C3CC3)n2)C1,val,15,1,1,101169
pos,POS-C038987,O=C(c1cccs1)N1CCCN(C2CCSCC2)CC1,val,8,1,1,514825
pos,POS-C038988,O=C(c1cccs1)N1CCCSCC1CN1CCCCC1,val,8,1,1,152696
pos,POS-C038989,O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1,val,5,1,1,523778
pos,POS-C038990,O=C(c1cccs1)N1CCN(C(=O)N2CCCCCC2)CC1,val,8,1,1,150573
pos,POS-C038999,O=C(c1ccn[nH]1)N1CCN(c2ncc(Cl)cc2Cl)CC1,val,5,1,1,39325
pos,POS-C039004,O=C(c1ccnc(OC2CCOC2)c1)N1CCC(Oc2cnccn2)CC1,val,8,1,1,260443
pos,POS-C039007,O=C(c1ccnc(OCC(F)F)c1)N1CCN(C(=O)N2CCOCC2)CC1,val,8,1,1,186089
pos,POS-C039008,O=C(c1ccnc2nc(CC3CC3)[nH]c12)N1CCOCC12CCC2,val,8,1,1,225213
pos,POS-C039011,O=C(c1ccncc1)N1CC(Cn2cc(Br)cn2)C1,val,5,1,1,39220
pos,POS-C039015,O=C(c1ccncc1)N1c2ccccc2Sc2ccccc21,val,8,1,1,198466
pos,POS-C039026,O=C(c1ccoc1)N1CCN(C2CCS(=O)(=O)CC2)CC1,val,10,1,2,75499
pos,POS-C039028,O=C(c1ccoc1)N1CCN(c2ccc(C(F)(F)F)nn2)CC1,val,8,1,1,509386
pos,POS-C039030,O=C(c1ccsc1)N(Cc1ccoc1)Cc1cccs1,val,5,1,1,86370
pos,POS-C039031,O=C(c1ccsc1)N(Cc1ccsc1)Cc1ccccn1,val,8,1,1,121371
pos,POS-C039040,O=C(c1ccsc1)N1CCCCC1CCN1CCOCC1,val,7,1,1,521119
pos,POS-C039062,O=C(c1cnc2[nH]c(=O)[nH]c(=O)c2c1)N1Cc2ccccc2C(c2ccccc2)C1,val,8,1,1,348247
pos,POS-C039066,O=C(c1cnc2ccccc2n1)N(Cc1ccsc1)C1CC1,val,5,1,1,162498
pos,POS-C039067,O=C(c1cnc2ccccc2n1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,val,8,1,1,537400
pos,POS-C039079,O=C(c1cncc(Br)c1)N1CCC(COc2ccc(F)cn2)C1,val,8,1,1,122304
pos,POS-C039081,O=C(c1cncc(Br)c1)N1CCN(C(=O)c2cc(-c3ccncc3)n[nH]2)CC1,val,5,1,1,242442
pos,POS-C039091,O=C(c1cnccn1)N1CC(Cn2cc(Br)cn2)C1,val,5,1,1,449207
pos,POS-C039094,O=C(c1cnccn1)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,val,5,1,1,471904
pos,POS-C039101,O=C(c1cnn2c1CCCC2)N1CCC(n2ccc(C(F)(F)F)n2)CC1,val,8,1,1,179050
pos,POS-C039115,O=C(c1coc(C2CCOCC2)n1)N1CCCc2ccc(F)cc21,val,8,1,1,473627
pos,POS-C039127,O=C(c1csnn1)N(CCC1CC2CCC1C2)C1CC1,val,8,1,1,108920
pos,POS-C039145,O=C(c1nc2nc(-c3ccco3)cc(C(F)(F)F)n2n1)N1CCN(c2ccccn2)CC1,val,5,1,1,481401
pos,POS-C039156,O=C(c1ncn(-c2ccccc2)n1)N1CCC(Cc2ccccc2)CC1,val,16,1,1,313456
pos,POS-C039165,O=C(c1nnc(N2CCC3(CCOC3)C2)n1CCc1ccccc1)N1CCCC1,val,8,1,1,344615
pos,POS-C039175,O=C(c1noc2c1CCCC2)N1CCn2c(Cc3cccc(Br)c3)nnc2C1,val,5,1,1,281188
pos,POS-C039178,O=C1/C(=C/c2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21,val,5,1,1,81885
pos,POS-C039186,O=C1/C(=C/c2ccc(O)cc2)Oc2cc(O)ccc21,val,5,1,1,81432
pos,POS-C039191,O=C1/C(=C/c2ccncc2)CCC/C1=C\c1ccncc1,val,24,1,1,203873
pos,POS-C039192,O=C1/C(=C\c2ccccc2)C(NC2CCCCC2)c2ccccc21,val,5,1,1,336872
pos,POS-C039198,O=C1C(CC[S+]([O-])c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,val,13,1,1,349166
pos,POS-C039202,O=C1C(N2CCC(Oc3ncc(Cl)cn3)CC2)CCN1C1CC1,val,8,1,1,144875
pos,POS-C039207,O=C1C(NC(=O)C2(c3ccc(F)cc3)CCOCC2)CCN1c1ccc(Cl)c(F)c1,val,5,1,1,332278
pos,POS-C039226,O=C1C=C(NNC(=O)c2ccccc2Br)CCC1,val,8,1,1,39104
pos,POS-C039234,O=C1C=CN(c2c(F)cc(N3C[C@H](CNc4ccon4)OC3=O)c(F)c2F)CC1,val,8,1,1,201770
pos,POS-C039237,O=C1CC(C(=O)N2CCCC2c2ccc(Cl)cc2)CCN1,val,5,1,1,136675
pos,POS-C039242,O=C1CC(C(=O)NCCCN2CCCC2=O)=NN1,val,5,1,1,17598
pos,POS-C039247,O=C1CC(C(=O)O)c2ccccc2N1,val,5,1,1,9842
pos,POS-C039252,O=C1CC(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)CN1Cc1ccc(F)cc1,val,8,1,1,245455
pos,POS-C039255,O=C1CC(Cc2ccc(C(=O)N3CCC[C@@H]3CO)cc2)C(=O)N1,val,5,1,1,524668
pos,POS-C039266,O=C1CC(c2ccc(N3CCOCC3)cc2)(c2ccsc2)NC(=O)C1Sc1ccccc1Cl,val,5,1,1,374837
pos,POS-C039272,O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(-c3ccccc3)c(O)c21,val,5,1,1,304577
pos,POS-C039275,O=C1CC(c2ccccc2)Oc2cc(O)ccc21,val,5,1,1,84563
pos,POS-C039284,O=C1CC(c2noc(-c3ccco3)n2)CN1Cc1ccccc1,val,8,1,1,466174
pos,POS-C039295,O=C1CC2(CCN(C(=O)c3cnccn3)C2)Oc2ccccc21,val,5,1,1,466198
pos,POS-C039300,O=C1CC2Sc3ccccc3N=C2N(Cc2ccccc2)N1,val,5,1,1,162533
pos,POS-C039301,O=C1CC2Sc3ccccc3N=C2N1Cc1c(Cl)cccc1Cl,val,13,1,1,465524
pos,POS-C039319,O=C1CCC(N2Cc3cc(O)ccc3C2=O)C(=O)N1,val,5,1,1,38697
pos,POS-C039337,O=C1CCCC(Cc2nc(COc3ccc(Cl)c(F)c3)no2)N1,val,5,1,1,89199
pos,POS-C039353,O=C1CCCCN1c1cccc(NS(=O)(=O)c2ccc3c(c2)CCCC3)c1,val,8,1,1,317683
pos,POS-C039355,O=C1CCCN1CC(=O)N1N=C2CCCCC2C12CCCCC2,val,16,1,1,235856
pos,POS-C039372,O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@H](CN12)[C@@H]34,val,7,1,1,113537
pos,POS-C039374,O=C1CCC[C@H](C(=O)N2CCN(c3cccc(F)c3F)CC2)N1,val,5,1,1,137194
pos,POS-C039380,O=C1CCC[C@H](C(=O)Nc2ccc(Cl)cc2OC(F)F)N1,val,5,1,1,39372
pos,POS-C039390,O=C1CCCc2cc(NCc3ccn(-c4ccccc4)n3)ccc2N1,val,8,1,1,282883
pos,POS-C039395,O=C1CCN(CC(=O)NC2CCCc3ccccc32)CCN1,val,8,1,1,470260
pos,POS-C039398,O=C1CCOCCN1CCN1CCCC(COc2ncccn2)C1,val,5,1,1,196016
pos,POS-C039401,O=C1CC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N2CCC[C@H]2C(=O)O)N1,val,5,1,1,146900
pos,POS-C039408,O=C1CCc2c(Oc3ccc4c(c3)[C@@H]3[C@H](O4)[C@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1,val,8,1,1,494520
pos,POS-C039409,O=C1CCc2cc(C(=O)N3CCOc4cccc(F)c4C3)c(F)cc2N1,val,5,1,1,241179
pos,POS-C039413,O=C1CCc2cc(CC(=O)N[C@@H]3CC(Cn4cccn4)C[C@H]3O)ccc2N1,val,5,1,1,293285
pos,POS-C039423,O=C1CN(/N=C/c2ncc(-c3ccc(Br)cc3)o2)C(=O)N1,val,5,1,1,54498
pos,POS-C039432,O=C1CN(C(=O)c2ccc3cc[nH]c3c2)CCCN1,val,5,1,1,63963
pos,POS-C039461,O=C1CN(c2ncc(Br)cn2)CCN1Cc1ccccc1,val,5,1,1,89080
pos,POS-C039471,O=C1CNC(=O)N1C1CN(c2ncc(Br)cn2)C1,val,10,1,1,0
pos,POS-C039477,O=C1COCC(CC2CN(C(=O)Cn3ccc4ccccc43)c3ccccc32)N1,val,5,1,1,492025
pos,POS-C039482,O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,val,5,1,1,469022
pos,POS-C039484,O=C1COc2ccc(C(=O)N3CCCCC3)cc2N1,val,7,1,1,66521
pos,POS-C039493,O=C1CSC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)=N1,val,8,1,1,61048
pos,POS-C039498,O=C1CSc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CC4)CC3)cc2N1,val,5,1,1,184026
pos,POS-C039501,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)ccc21,val,5,1,1,84755
pos,POS-C039506,O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46,val,6,1,1,313028
pos,POS-C039510,O=C1Cc2c(C(=O)N3CCCCCC3)ccnc2N1,val,5,1,1,68732
pos,POS-C039512,O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1,val,5,1,1,116136
pos,POS-C039517,O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,val,26,1,1,310379
pos,POS-C039519,O=C1Cc2cc(S(=O)(=O)NCCC(c3ccccc3)c3ccccc3)cc3c2N1CCC3,val,5,1,1,495705
pos,POS-C039527,O=C1NC(=NCc2cccs2)S/C1=C\c1ccc2ncccc2c1,val,8,1,1,199353
pos,POS-C039529,O=C1NC(=O)/C(=C/c2ccc3nccc(-c4ccncc4)c3c2)S1,val,4,1,1,198194
pos,POS-C039530,O=C1NC(=O)/C(=C\c2c[nH]c(=O)c(-c3ccc(N4CCNCC4)nc3)c2)S1,val,3,1,1,208034
pos,POS-C039537,O=C1NC(=O)C2(CCCN(C(=O)C3CCC(F)(F)CC3)C2)N1,val,5,1,1,73046
pos,POS-C039541,O=C1NC(=O)[C@@H]2CN(C(=O)NCC3CCCCC3(F)F)C[C@H]12,val,5,1,1,73051
pos,POS-C039543,O=C1NC(CCSc2ccc(Cl)cc2)Oc2ccccc21,val,5,1,1,120305
pos,POS-C039547,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1cnc[nH]1,val,5,1,1,168799
pos,POS-C039555,O=C1NC2=C(C(=O)N(CC3CCCO3)C2)C(c2ccccc2Cl)N1,val,10,1,1,170213
pos,POS-C039567,O=C1NCCCC1N1CCN(c2ccc(C(F)(F)F)cn2)CC1,val,8,1,1,102337
pos,POS-C039569,O=C1NCCCC1N1CCOC(C(=O)N2CCSCC2)C1,val,8,1,1,78688
pos,POS-C039581,O=C1NCCCn2cc(S(=O)(=O)N(Cc3ccccc3)c3ccccc3)cc21,val,8,1,1,486835
pos,POS-C039582,O=C1NCCCn2cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)cc21,val,8,1,1,255161
pos,POS-C039583,O=C1NCCCn2cc(S(=O)(=O)NCc3ccc(OC(F)(F)F)cc3)cc21,val,8,1,1,126250
pos,POS-C039601,O=C1NCCSc2c1sc1ccc(O)cc21,val,5,1,1,505092
pos,POS-C039608,O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,val,8,1,1,402605
pos,POS-C039618,O=C1N[C@@H](Cc2ccccc2)CN2CCCC[C@@H]12,val,8,1,1,105643
pos,POS-C039626,O=C1Nc2cc(Cl)ccc2C12CCNCC2,val,11,1,2,24994
pos,POS-C039627,O=C1Nc2cc3[nH]nc(-c4ccncc4)c3cc2CN1Cc1ccccc1,val,4,1,1,304431
pos,POS-C039635,O=C1Nc2ccccc2/C1=C/c1ccccn1,val,5,1,1,55607
pos,POS-C039637,O=C1Nc2ccccc2C1C1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)CCC4)C2)CC1,val,8,1,1,392690
pos,POS-C039638,O=C1Nc2ccccc2C1C1CCN(C(=O)c2cccc(N3C(=O)c4ccccc4C3=O)c2)CC1,val,5,1,1,397626
pos,POS-C039641,O=C1Nc2ccccc2C2(CCN(C[C@H](Cc3ccccc3)Nc3nc4ccc(F)cc4s3)CC2)N1,val,8,1,1,398382
pos,POS-C039643,O=C1Nc2ccccc2CCC1N1CCN(C(=O)c2cccc(Cl)c2)CC1,val,8,1,1,312252
pos,POS-C039645,O=C1Nc2nc(-c3c(O)cccc3OCC3CC3)cc([C@@H]3CCCNC3)c2CO1,val,8,1,1,339706
pos,POS-C039648,O=C1OC(CN2CCOCC2)CN1/N=C/c1ccc([N+](=O)[O-])o1,val,5,1,1,46195
pos,POS-C039661,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cccc3cccc1c23,val,4,1,1,361464
pos,POS-C039666,O=C1OCC(c2ccccc2)=C1Cc1ccccc1,val,5,1,1,160454
pos,POS-C039668,O=C1OCCC1Sc1nc2ccccc2n1Cc1ccccc1,val,8,1,1,203968
pos,POS-C039673,O=C1OCCN1C1CCN(c2ncc(C(F)(F)F)cc2Cl)C1,val,8,1,1,39377
pos,POS-C039674,O=C1OCCN1C1CCN(c2ncnc3ccc(Cl)cc23)C1,val,6,1,1,89550
pos,POS-C039679,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,val,26,1,1,325343
pos,POS-C039683,O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCN1CCN(c2nsc3ccccc23)CC1,val,10,1,1,493144
pos,POS-C039688,O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12,val,8,1,1,548485
pos,POS-C039693,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,val,8,1,1,404914
pos,POS-C039706,O=C1c2ccccc2C(=O)N1CC(=O)N1CCCc2ccccc21,val,8,1,1,241693
pos,POS-C039712,O=C1c2ccccc2C(=O)N1CCn1ccc(-c2cccnc2)n1,val,8,1,1,200675
pos,POS-C039713,O=C1c2ccccc2C(=O)N1CCn1nc(C2CC2)ccc1=O,val,8,1,1,466150
pos,POS-C039723,O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc21,val,5,1,1,383339
pos,POS-C039724,O=C1c2ccccc2C(O)(Cc2ccccc2)N1C1CCCCC1,val,8,1,1,316447
pos,POS-C039734,O=Cc1c[nH]c2ccccc12,val,5,1,1,444804
pos,POS-C039741,O=Nc1c(-c2c(O)[nH]c3ccc(F)cc23)[nH]c2ccccc12,val,5,1,1,115996
pos,POS-C039744,O=Nc1c2[nH]c3ccccc3nc-2c2ccccc12,val,5,1,1,460567
pos,POS-C039746,O=P1(N(CCCl)CCCl)OCCCN1CCCl,val,5,1,1,443454
pos,POS-C039752,O=S(=O)(C1CC1)N1CCCN(Cc2csc(C3CCCC3)n2)CC1,val,8,1,1,196469
pos,POS-C039773,O=S(=O)(CCC1CCOC1)NC1CCCC12CCOCC2,val,5,1,1,515390
pos,POS-C039778,O=S(=O)(CCO)c1ccc(CNC2CCC23CCC3)cc1,val,8,1,1,464223
pos,POS-C039787,O=S(=O)(CCn1cc(C2CC2)nn1)C1CCCCC1,val,8,1,1,51990
pos,POS-C039788,O=S(=O)(CCn1cc(C2CC2)nn1)c1ccccc1,val,8,1,1,43497
pos,POS-C039791,O=S(=O)(Cc1cc(F)ccc1F)Nc1ccn2nccc2c1,val,5,1,1,56371
pos,POS-C039793,O=S(=O)(Cc1ccc(Br)cc1)NCCCN1CCOCC1,val,5,1,1,76389
pos,POS-C039799,O=S(=O)(Cc1cccc(Cl)c1)N1CCC(COc2ccc(F)cn2)C1,val,8,1,1,170091
pos,POS-C039814,O=S(=O)(N1CCCC1)N1CCN(c2ccc(Cl)cc2)CC1,val,5,1,1,75079
pos,POS-C039815,O=S(=O)(N1CCCC1)N1CCN(c2ccccc2F)CC1,val,8,1,1,75205
pos,POS-C039828,O=S(=O)(NC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,val,5,1,1,215963
pos,POS-C039837,O=S(=O)(NC1CCN(c2nccs2)C1)c1ccccc1,val,8,1,1,451727
pos,POS-C039838,O=S(=O)(NC1CCNC12CCC2)c1ccnn1CC1CCC1,val,8,1,1,113857
pos,POS-C039839,O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F,val,4,1,1,212924
pos,POS-C039846,O=S(=O)(NCC(c1ccsc1)N1CCc2ccccc2C1)c1ccc2c(c1)OCCO2,val,8,1,1,353598
pos,POS-C039847,O=S(=O)(NCC(c1ccsc1)n1cccn1)c1ccccc1Cl,val,5,1,1,512733
pos,POS-C039856,O=S(=O)(NCC1CCCO1)c1ccc(C2CCCCC2)cc1,val,8,1,1,471358
pos,POS-C039864,O=S(=O)(NCCN1CCOCC1)c1c(F)cccc1F,val,8,1,1,29036
pos,POS-C039869,O=S(=O)(NCCn1cc(-c2ccoc2)cn1)N1CCCC1,val,7,1,1,452380
pos,POS-C039872,O=S(=O)(NCc1ccc(-c2ccco2)nc1)N1CCCC1,val,8,1,1,69246
pos,POS-C039874,O=S(=O)(NCc1ccc(F)cc1)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,val,3,1,1,302831
pos,POS-C039876,O=S(=O)(NCc1cccnc1)c1ccc(Br)s1,val,8,1,1,8760
pos,POS-C039878,O=S(=O)(NCc1cccnc1-c1cccs1)c1ccc2c(c1)CCCC2,val,8,1,1,282511
pos,POS-C039880,O=S(=O)(NCc1cccnn1)c1ccccc1Br,val,5,1,1,10042
pos,POS-C039883,O=S(=O)(NCc1ccncc1)c1cc(Cl)ccc1Cl,val,5,1,1,448931
pos,POS-C039884,O=S(=O)(NCc1ccncc1)c1ccc2c(c1)OCCO2,val,5,1,1,61760
pos,POS-C039896,O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2,val,4,1,1,515952
pos,POS-C039899,O=S(=O)(Nc1ccc(Br)cn1)c1ccccc1,val,5,1,1,20364
pos,POS-C039913,O=S(=O)(Nc1ccccc1-c1cn2c(n1)CCCC2)c1ccc2c(c1)OCO2,val,8,1,1,280408
pos,POS-C039923,O=S(=O)(Nc1cnc(CC2CC2)nc1)c1c[nH]c(C(F)(F)F)c1,val,8,1,1,39999
pos,POS-C039927,O=S(=O)(Nc1cnc2ccccc2c1)c1ccc(F)cc1,val,8,1,1,82618
pos,POS-C039928,O=S(=O)(Nc1cnn(C2CCOCC2)c1)c1cccc(Cl)c1,val,5,1,1,65303
pos,POS-C039937,O=S(=O)(Nc1nccs1)c1cc(Cl)ccc1Cl,val,5,1,1,444012
pos,POS-C039938,O=S(=O)(Nc1nccs1)c1cccc(C(F)(F)F)c1,val,5,1,1,6862
pos,POS-C039939,O=S(=O)(O)CC(O)CN1CCN(CCO)CC1,val,8,1,1,443658
pos,POS-C039940,O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,val,5,1,1,436571
pos,POS-C039956,O=S(=O)(c1ccc(-c2nnc(C3CC3)o2)o1)N1CCOCC1,val,5,1,1,43759
pos,POS-C039958,O=S(=O)(c1ccc(Br)s1)N1CCNCC1,val,8,1,1,558231
pos,POS-C039969,O=S(=O)(c1ccc2c(c1)-c1oncc1CO2)N1CCN(c2ccc(F)cc2)CC1,val,5,1,1,277608
pos,POS-C039972,O=S(=O)(c1ccc2c(c1)CCCC2)N1CCN(Cc2nnnn2-c2ccccc2)CC1,val,8,1,1,341399
pos,POS-C039991,O=S(=O)(c1cccc(-c2nnc3n2CCCC3)c1)N1CCCC1,val,6,1,1,143374
pos,POS-C039992,O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,val,5,1,1,506476
pos,POS-C040006,O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,val,16,1,1,68873
pos,POS-C040008,O=S(=O)(c1cccc2cnccc12)N1CCOCC1,val,8,1,1,42218
pos,POS-C040011,O=S(=O)(c1ccccc1)C1CCN(S(=O)(=O)Cc2cccc(F)c2)C1,val,5,1,1,467954
pos,POS-C040013,O=S(=O)(c1ccccc1)N(CCN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1,val,5,1,1,384152
pos,POS-C040018,O=S(=O)(c1ccccc1)N1CCN(CC(O)c2ccco2)CC1,val,8,1,1,142977
pos,POS-C040028,O=S(=O)(c1ccccc1)n1ccc2ncccc21,val,5,1,1,36179
pos,POS-C040037,O=S(=O)(c1cccnc1)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,val,7,1,1,126276
pos,POS-C040048,O=S(=O)(c1cccs1)N1CCCN(C2CCC2)CC1,val,8,1,1,51054
pos,POS-C040050,O=S(=O)(c1cccs1)N1CCN(Cc2nc(-c3ccc(F)cc3)cs2)CC1,val,8,1,1,209556
pos,POS-C040051,O=S(=O)(c1cccs1)N1CCN(c2ncccn2)CC1,val,8,1,1,26984
pos,POS-C040055,O=S(=O)(c1cnc(-c2ccccc2)s1)N1CCCC(N2CCCC2)CC1,val,8,1,1,535835
pos,POS-C040060,O=S(=O)(c1cnccc1Nc1cccc(C(F)(F)F)c1)N1CCOCC1,val,8,1,1,126205
pos,POS-C040077,O=S1(=O)C[C@H](NCCc2c[nH]c3ccccc23)[C@@H](S(=O)(=O)c2ccccc2)C1,val,8,1,1,287260
pos,POS-C040086,O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1,val,5,1,1,492220
pos,POS-C040090,O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1,val,5,1,1,170322
pos,POS-C040092,O=[N+]([O-])c1ccc(CSc2n[nH]c(-c3ccco3)n2)cc1,val,8,1,1,36232
pos,POS-C040100,O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)[nH]c2c1,val,5,1,1,54233
pos,POS-C040103,O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2,val,8,1,1,477844
pos,POS-C040123,O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(F)cc(F)c23)nc2c1CCCC2,val,4,1,1,340544
pos,POS-C040142,O=c1[nH]c2ccccc2c(=O)n1CCSc1ncccn1,val,5,1,1,509177
pos,POS-C040143,O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,val,14,1,1,398532
pos,POS-C040145,O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3[nH]c4cc5ncnc5cc4nc3-c3ccccc3)cc2)CC1,val,4,1,1,413656
pos,POS-C040164,O=c1[nH]nc(CNc2nc(C3CC3)nc3c2CCC3)[nH]1,val,8,1,1,451961
pos,POS-C040167,O=c1[nH]ncc(N/N=C\c2c(OCc3ccccc3)ccc3ccccc23)c1Br,val,5,1,1,328447
pos,POS-C040188,O=c1c(-c2ccccc2)c(O)c2c(n1-c1ccccc1)CCCC2,val,8,1,1,307602
pos,POS-C040190,O=c1c(-c2ccccc2)nnc2sc(Cc3ccccc3)nn12,val,8,1,1,157068
pos,POS-C040192,O=c1c(Br)c(NCCc2ccccn2)cnn1-c1ccccn1,val,8,1,1,119774
pos,POS-C040198,O=c1c(Cl)c(N2CCCCC2)cnn1-c1cccc(Cl)n1,val,13,1,2,60300
pos,POS-C040199,O=c1c(Cl)c(NCc2ccccc2)cnn1-c1ccccc1,val,8,1,1,465750
pos,POS-C040206,O=c1c(NCc2cccs2)nccn1-c1ccc(Br)cc1,val,5,1,1,83023
pos,POS-C040218,O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12,val,6,1,1,81524
pos,POS-C040228,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,val,5,1,1,278733
pos,POS-C040231,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,val,5,1,1,309716
pos,POS-C040244,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,val,5,1,1,410906
pos,POS-C040248,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,8,1,1,386591
pos,POS-C040255,O=c1c2[nH]c3ccccc3c2cnn1CCN1CCOCC1,val,8,1,1,462698
pos,POS-C040256,O=c1c2[nH]c3ccccc3c2cnn1Cc1ccccn1,val,8,1,1,117620
pos,POS-C040263,O=c1c2c(nc3cc[nH]n13)CCN(S(=O)(=O)c1cc(F)cc(F)c1)C2,val,5,1,1,83530
pos,POS-C040275,O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,val,6,1,1,508674
pos,POS-C040288,O=c1c2ccccc2nc(-c2ccco2)n1/N=C/c1ccco1,val,13,1,1,156171
pos,POS-C040299,O=c1c2ccccc2ncn1CC1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1,val,8,1,1,336434
pos,POS-C040311,O=c1c2cnn(-c3ccccc3)c2nc(-c2ccccc2F)n1-c1ccc(F)cc1,val,6,1,1,347470
pos,POS-C040319,O=c1c2ncccc2n(Cc2c(F)cccc2Cl)c(=O)n1Cc1ccc2c(c1)OCO2,val,5,1,1,328014
pos,POS-C040321,O=c1c2nnc(SCC3CCCOC3)n2ccn1-c1ccc(F)cc1,val,5,1,1,166993
pos,POS-C040323,O=c1c2nnn(-c3ccccc3)c2ncn1CC(O)c1ccc(OC(F)(F)F)cc1,val,8,1,1,532471
pos,POS-C040324,O=c1c2nnn(-c3ccccc3)c2ncn1Cc1cnoc1C1CC1,val,5,1,1,160369
pos,POS-C040370,O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3cc(O)c4c(c3O)O[C@H](c3ccc(O)cc3)[C@@H](O)C4)cc(O)c12,val,8,1,1,405023
pos,POS-C040372,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,val,4,1,1,486514
pos,POS-C040374,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,val,5,1,1,410872
pos,POS-C040377,O=c1cc(-c2ccc([N+](=O)[O-])cc2)nc2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)[nH]n12,val,3,1,1,494495
pos,POS-C040378,O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1,val,6,1,1,304638
pos,POS-C040384,O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,val,8,1,1,551147
pos,POS-C040385,O=c1cc(-c2ccccc2)oc2c(O)c(O)cc(O)c12,val,6,1,1,81665
pos,POS-C040389,O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,val,15,1,1,477535
pos,POS-C040390,O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12,val,11,1,1,81615
pos,POS-C040404,O=c1cc(C2CC2)ncn1CCNc1ncc(Br)cn1,val,8,1,1,41093
pos,POS-C040411,O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OCc1cccc2ccccc12,val,8,1,1,391381
pos,POS-C040420,O=c1cc(N2CCC(N3CCCCC3)CC2)c2ccccc2o1,val,5,1,1,263936
pos,POS-C040426,O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12,val,6,1,1,244526
pos,POS-C040443,O=c1ccc(-c2ccccc2)nn1CCNS(=O)(=O)CCc1ccccc1,val,8,1,1,285062
pos,POS-C040450,O=c1ccc(-c2ccncc2)nn1C1CN(c2ncc(Cl)cn2)C1,val,8,1,1,515659
pos,POS-C040451,O=c1ccc(-c2ccncc2)nn1CC1CN(c2ncccn2)C1,val,8,1,1,467127
pos,POS-C040467,O=c1ccc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2[nH]1,val,8,1,1,295474
pos,POS-C040475,O=c1ccc2ccc(Oc3cc4cc(O)c(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4oc3=O)cc2o1,val,4,1,1,362657
pos,POS-C040477,O=c1ccc2nccc3c4ccccc4n1c23,val,6,1,1,80305
pos,POS-C040490,O=c1ccccn1S(=O)(=O)c1cc(Cl)ccc1Cl,val,5,1,1,19552
pos,POS-C040504,O=c1nc(-c2ccccn2)sc2ccccc12,val,5,1,1,54380
pos,POS-C040523,O=c1nc(SCc2ccncc2)c2c(n1CCO)CCC2,val,5,1,1,96387
pos,POS-C040526,O=c1nc([C@@H]2CCCN2)[nH]c2c1oc1ccc(Cl)cc12,val,5,1,1,57226
pos,POS-C040538,O=c1oc(CCc2ccccc2)nc2sc3c(c12)CCCC3,val,5,1,1,472507
pos,POS-C040544,O=c1oc2ccccc2c(O)c1Sc1ccc(Cl)cc1,val,4,1,1,460540
pos,POS-C040553,OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,val,16,1,1,323575
pos,POS-C040556,OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,val,8,1,1,301724
pos,POS-C040570,OC(CNCc1cc2ccccc2nc1N1CCCCC1)CN1CCCC1,val,8,1,1,546489
pos,POS-C040579,OC(CNc1ncc(Cl)cn1)c1csc2ccccc12,val,5,1,1,57424
pos,POS-C040585,OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCc2ccccc2C1,val,5,1,1,372434
pos,POS-C040587,OC(COc1ccc(-c2nnco2)cc1)CN1CCOCC1,val,8,1,1,103321
pos,POS-C040591,OC(COc1ccc2oc3c(c2c1)CCCC3)CN1CCN(c2ccccc2)CC1,val,5,1,1,379818
pos,POS-C040593,OC(COc1ccccc1-c1ccccc1)CN1CCCCCC1,val,8,1,1,323719
pos,POS-C040606,OC(c1ccccc1)(c1ccccc1)[C@H]1CCCN1,val,8,1,1,524256
pos,POS-C040607,OC(c1ccccc1)C(NCc1ccccc1)c1ccccc1,val,8,1,1,541891
pos,POS-C040632,OC1CCC(Oc2cccc3cnc(Nc4ccc5nc[nH]c5c4)nc23)CC1,val,8,1,1,311619
pos,POS-C040636,OC1CCCN(c2ncc(-c3ccccc3)s2)CC1,val,8,1,1,99862
pos,POS-C040638,OC1CCN(C2CCN(c3nc4ccccc4s3)CC2)C1,val,5,1,1,146125
pos,POS-C040647,OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1,val,8,1,1,548550
pos,POS-C040654,OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,val,16,1,2,450429
pos,POS-C040659,OCC1CCCN(c2ncc3cc(Br)ccc3n2)C1,val,5,1,1,65028
pos,POS-C040660,OCC1CCCN(c2ncnc3ccc(Br)cc23)C1,val,6,1,1,65033
pos,POS-C040668,OCCCN1CCN(CCCOc2ccccc2-c2ccccc2)CC1,val,8,1,1,345007
pos,POS-C040671,OCCCc1nc(O)c2ccccc2n1,val,8,1,1,13102
pos,POS-C040684,OCCN1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,val,6,1,1,134010
pos,POS-C040687,OCCNCc1cc(Br)ccc1OCc1ccc(F)c(C(F)(F)F)c1,val,5,1,1,163116
pos,POS-C040690,OCCNc1nc(-c2ccccc2)nnc1-c1ccc(Cl)cc1,val,7,1,1,161371
pos,POS-C040696,OCCNc1nc2ccccc2n1Cc1cccc(Cl)c1,val,8,1,1,125444
pos,POS-C040698,OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,val,13,1,1,322606
pos,POS-C040706,OCCn1cc(Nc2ccc3nnc(-c4ccccc4)n3n2)cn1,val,8,1,1,124927
pos,POS-C040710,OC[C@@H]1CCCN2CCCC[C@H]12,val,6,1,1,5998
pos,POS-C040711,OC[C@@H]1CN(Cc2ccccc2)C[C@H]1C(F)(F)F,val,8,1,1,45230
pos,POS-C040724,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,val,5,1,1,288536
pos,POS-C040734,OC[C@H]1O[C@@H](n2cnc3c(NCc4ccco4)ncnc32)[C@H](O)[C@@H]1O,val,8,1,1,97502
pos,POS-C040735,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCOC4)ncnc32)[C@H](O)[C@@H]1O,val,5,1,1,510896
pos,POS-C040736,OC[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCc5ccccc54)ncnc32)[C@H](O)[C@@H]1O,val,5,1,1,257417
pos,POS-C040737,OC[C@H]1O[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4O)ncnc32)[C@H](O)[C@@H]1O,val,5,1,1,514658
pos,POS-C040751,OCc1ccc(O)cn1,val,5,1,1,430186
pos,POS-C040759,O[C@@H](CNC[C@H](O)[C@H]1CCc2cc(F)ccc2O1)[C@@H]1CCc2cc(F)ccc2O1,val,16,1,1,490556
pos,POS-C040773,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccnn1-c1ccccc1,val,8,1,1,262790
pos,POS-C040776,O[C@H]1CC(Cn2ccnc2)C[C@@H]1NCc1cccc2c1NCCC2,val,5,1,1,268835
pos,POS-C040778,O[C@H]1CCCC[C@@H]1Nc1ccnc(-c2ccccc2)n1,val,8,1,1,137706
pos,POS-C040779,O[C@H]1CCN2Cc3ccccc3N=C12,val,7,1,1,12947
pos,POS-C040780,O[C@H]1CC[C@H]2CN(c3nnnn3CCc3cccs3)C[C@H]2C1,val,5,1,1,109213
pos,POS-C040781,O[C@H]1[C@H](O)[C@@H](O)CN2CC[C@H](O)[C@H]12,val,8,1,1,436278
pos,POS-C040789,Oc1c(Cl)cc(Cl)cc1CNc1ccc2n[nH]nc2c1,val,8,1,1,35754
pos,POS-C040797,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,5,1,1,405191
pos,POS-C040798,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,5,1,1,405196
pos,POS-C040802,Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2,val,5,1,1,88865
pos,POS-C040807,Oc1cc2c(cc1O)C(Cc1cccc3ccccc13)NCC2,val,5,1,1,482166
pos,POS-C040813,Oc1ccc(-c2cnc3ccc(NCc4ccco4)nn23)cc1,val,21,1,1,159901
pos,POS-C040820,Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1,val,5,1,1,397608
pos,POS-C040835,Oc1ccc2nc(CN3CCC(Cc4ccccc4F)CC3)[nH]c2c1,val,5,1,1,286470
pos,POS-C040836,Oc1ccc2nc(N3CCN(c4ccccc4)CC3)sc2c1,val,8,1,1,168451
pos,POS-C040845,Oc1ccccc1C1=N[C@@H](Cc2ccccc2)CO1,val,5,1,1,125002
pos,POS-C040851,Oc1cnc2c(O)cccc2c1,val,6,1,1,444873
pos,POS-C040853,S=C(NCC1CCCO1)Nc1ccc(Oc2ccccc2)cc1,val,10,1,1,217283
pos,POS-C040864,S=C(Nc1ccccn1)c1ccccn1,val,5,1,1,20845
pos,POS-C040868,S=P(N1CC1)(N1CC1)N1CC1,val,13,1,1,500880
pos,POS-C040871,S=c1[nH]nc(-c2ccccc2Br)n1C1CCCCC1,val,10,1,1,65091
pos,POS-C040873,S=c1[nH]nc(Cn2nnc3ccccc32)n1C1CCCCC1,val,5,1,1,101431
pos,POS-C040878,Sc1ncnc2nc[nH]c12,val,23,1,1,427392
pos,POS-C040891,c1c(C2CC2)nnn1C1CCN(Cc2nnnn2C2CC2)C1,val,5,1,1,76326
pos,POS-C040899,c1cc(-c2nc(Cn3cnc4ccccc43)no2)c2[nH]ccc2c1,val,8,1,1,527187
pos,POS-C040908,c1cc(C2=N[C@@H](C3CCCCC3)CO2)nc(C2=N[C@@H](C3CCCCC3)CO2)c1,val,4,1,1,359571
pos,POS-C040910,c1cc(CN2CCCN(c3ccc4nnc(C5CCC5)n4n3)CC2)ccn1,val,7,1,1,295730
pos,POS-C040922,c1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc3nc[nH]c3c2)n1,val,5,1,1,165757
pos,POS-C040924,c1cc(OCC2CCCN(c3cc(C4CCC4)ncn3)C2)ccn1,val,8,1,1,264804
pos,POS-C040935,c1cc2c(cc1Cc1cncc(Cc3ccc4c(c3)OCO4)c1)OCO2,val,8,1,1,304670
pos,POS-C040959,c1ccc(-c2ccc(CNc3nc(-c4ccccn4)nnc3-c3ccccc3)cc2)cc1,val,24,1,1,390745
pos,POS-C040961,c1ccc(-c2ccnc3nc(CCc4c[nH]c5ccccc45)nn23)nc1,val,8,1,1,537280
pos,POS-C040966,c1ccc(-c2csc(N3CCN(c4ccccn4)CC3)n2)cc1,val,8,1,1,211911
pos,POS-C040971,c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1,val,8,1,1,483531
pos,POS-C040975,c1ccc(-c2nc3c(c(-n4ccc5cnccc54)n2)CCC3)nc1,val,8,1,1,477915
pos,POS-C040977,c1ccc(-c2nc3ccccn3c2Nc2ccc3c(c2)OCO3)cc1,val,8,1,1,274782
pos,POS-C041000,c1ccc(-n2cnc(CNC3CC4CCC3C4)n2)cc1,val,8,1,1,143189
pos,POS-C041010,c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1,val,16,1,1,392999
pos,POS-C041013,c1ccc(C2=NN3C(C2)c2ccccc2OC3c2cccnc2)cc1,val,5,1,1,304263
pos,POS-C041014,c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,val,10,1,1,533137
pos,POS-C041021,c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1,val,8,1,1,399728
pos,POS-C041023,c1ccc(CCCc2nn3c(-c4cccnc4)nnc3s2)cc1,val,5,1,1,162875
pos,POS-C041024,c1ccc(CCN2CCN(c3cc(-n4ccnc4)ncn3)CC2)cc1,val,8,1,1,534917
pos,POS-C041026,c1ccc(CCN2CCN(c3ncnc4ccccc34)CC2)cc1,val,8,1,1,287491
pos,POS-C041039,c1ccc(CN2CC3CCC(C2)C32OCCO2)cc1,val,8,1,1,520397
pos,POS-C041045,c1ccc(CN2CCC3(CC2)CNC3)cc1,val,8,1,1,75251
pos,POS-C041046,c1ccc(CN2CCC3(CCNC3)CC2)cc1,val,8,1,1,110007
pos,POS-C041063,c1ccc(CNc2nnc(-c3cccs3)c3ccccc23)cc1,val,7,1,1,240474
pos,POS-C041064,c1ccc(CNc2nnc(CC3CCCC3)o2)cc1,val,6,1,1,459069
pos,POS-C041073,c1ccc(CSc2nnc3ccc(-c4ccccc4)nn23)cc1,val,5,1,1,200934
pos,POS-C041076,c1ccc(Cc2nc3ccccc3[nH]2)cc1,val,12,1,1,58012
pos,POS-C041079,c1ccc(Cc2nn[nH]n2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1,val,8,1,1,374168
pos,POS-C041085,c1ccc(Cn2c(NCc3ccco3)nc3ccccc32)cc1,val,8,1,1,243628
pos,POS-C041089,c1ccc(Cn2cnnc2C2CCCN(Cc3ccccn3)C2)cc1,val,7,1,1,290097
pos,POS-C041097,c1ccc(N2CC3CCN(c4nc5ccccc5s4)C3C2)nc1,val,5,1,1,211906
pos,POS-C041101,c1ccc(N2CC3CN(c4cc(C5CC5)ncn4)CC3C2)cc1,val,7,1,1,534879
pos,POS-C041104,c1ccc(N2CCN(C3CCN(CC4CCCO4)CC3)CC2)cc1,val,7,1,1,540935
pos,POS-C041122,c1ccc(Nc2nc(Nc3ccccc3)nc(-n3cccn3)n2)cc1,val,8,1,1,202589
pos,POS-C041124,c1ccc(Nc2nnc(Cn3cnc4ccccc43)s2)cc1,val,8,1,1,119590
pos,POS-C041128,c1ccc(OCCN2CCN(c3nc4ccccc4o3)CC2)cc1,val,8,1,1,256001
pos,POS-C041133,c1ccc(OCc2nc3nccc(-c4cccnc4)n3n2)cc1,val,5,1,1,465680
pos,POS-C041135,c1ccc(OCc2nnc3sc(-c4cc5ccccc5[nH]4)nn23)cc1,val,8,1,1,199400
pos,POS-C041164,c1ccc2c(CCNCc3ccc4c(c3)OCCO4)c[nH]c2c1,val,16,1,2,252210
pos,POS-C041175,c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1,val,7,1,1,408746
pos,POS-C041180,c1ccc2c(c1)CCCC2CNc1ncnc2[nH]ncc12,val,8,1,1,131606
pos,POS-C041192,c1ccc2c(c1)OCC(c1nn3c(C4COc5ccccc5O4)nnc3s1)O2,val,5,1,1,239605
pos,POS-C041212,c1ccc2nc(N3CC(n4cnc5ccccc54)C3)cnc2c1,val,5,1,1,202267
pos,POS-C041225,c1ccc2oc(N3CCN(CC4CCCOC4)CC3)nc2c1,val,5,1,1,470417
pos,POS-C041233,c1ccc2sc(N3CCN(c4ncnc5nc[nH]c45)CC3)nc2c1,val,5,1,1,124976
pos,POS-C041234,c1ccn2cc(CN3CCC(COc4cnccn4)CC3)nc2c1,val,8,1,1,222082
pos,POS-C041239,c1cn2nc(C3CC3)cc2c(NC2CCN(C3CCOCC3)C2)n1,val,8,1,1,233642
pos,POS-C041243,c1cnc(-n2cccn2)c(-c2noc(C3CC3C3CCCCC3)n2)c1,val,8,1,1,256869
pos,POS-C041269,c1cnc2nc(C3CCN(CCn4cccn4)CC3)ccc2c1,val,8,1,1,474791
pos,POS-C041274,c1cnc2nc(C3CCN(c4nccc5occc45)CC3)ccc2c1,val,8,1,1,537739
pos,POS-C041296,c1cnn(-c2cc(-c3noc([C@]45CNC[C@H]4COC5)n3)ccn2)c1,val,8,1,1,516881
pos,POS-C041301,c1coc(-c2ccc(N3CCN(c4ccc5nncn5n4)CC3)nn2)c1,val,5,1,1,165762
pos,POS-C041305,c1coc(-c2nn3c(-c4ccc5ccccc5n4)nnc3s2)c1,val,5,1,1,155590
pos,POS-C041309,c1coc(C(CNc2ncnc3cnccc23)c2ccco2)c1,val,8,1,1,160033
pos,POS-C041310,c1coc(C(CNc2ncnc3ncccc23)c2ccsc2)c1,val,8,1,1,160225
pos,POS-C041315,c1csc(-c2[nH]ncc2CN2CCN(c3cnn4cnnc4c3)CC2)c1,val,8,1,1,468236
pos,POS-C041319,c1csc(C2=NN=C(N3CCNCC3)SC2)c1,val,10,1,1,16073
pos,POS-C041322,c1csc(CNCc2ccc(OCc3cccs3)cc2)c1,val,5,1,1,467715
pos,POS-C041333,c1nc(NC2CCC2)c2c3c(sc2n1)CCCC3,val,8,1,1,454542
pos,POS-C041340,c1nc2c(c(NCc3ccc4c(c3)OCO4)n1)CCCC2,val,8,1,1,130789
pos,POS-C041342,c1nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC3CCCCC3)c2[nH]1,val,6,1,1,323540
pos,POS-C000006,Brc1cc2c(cc1/C=N/c1c(-c3ccco3)nc3ccccn13)OCO2,test,5,1,1,477530
pos,POS-C000023,Brc1ccc(CCN2CCN(c3ccncn3)CC2)cc1,test,7,1,1,136515
pos,POS-C000026,Brc1ccc(CNCCCSc2ncccn2)cc1,test,8,1,1,65096
pos,POS-C000029,Brc1ccc(CNc2cc(C3CC3)ncn2)cc1,test,8,1,1,60040
pos,POS-C000031,Brc1ccc(CSc2nc3ccccc3o2)cc1,test,5,1,1,55131
pos,POS-C000035,Brc1ccc(Nc2nnc(-c3ccncc3)s2)cc1,test,10,1,1,54511
pos,POS-C000037,Brc1ccc(SCCc2nc3ccccc3o2)cc1,test,8,1,1,83087
pos,POS-C000039,Brc1ccc(SCc2noc(-c3ccco3)n2)nc1,test,5,1,1,34484
pos,POS-C000051,Brc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1,test,8,1,1,116171
pos,POS-C000054,Brc1cccc(C2(CNc3ncccn3)CCOCC2)c1,test,8,1,1,133062
pos,POS-C000055,Brc1cccc(C2(CNc3nnc(C4CC4)o3)CCOCC2)c1,test,8,1,1,178271
pos,POS-C000058,Brc1ccccc1CN1CCN(Cc2ccco2)CC1,test,8,1,1,136499
pos,POS-C000060,Brc1ccccc1Nc1ncnc2c1ncn2C1CC1,test,8,1,1,453354
pos,POS-C000077,Brc1cnn(C2CC3CCC(C2)N3CCCOc2ccccc2)c1,test,8,1,1,263621
pos,POS-C000078,Brc1cnn(C2CC3CCC(C2)N3Cc2ccncc2)c1,test,8,1,1,136522
pos,POS-C000083,Brc1cnn(CC2CN(CCn3ccnn3)C2)c1,test,8,1,1,16169
pos,POS-C000086,Brc1cnn(CC2CN(c3nc(C4CC4)ns3)C2)c1,test,8,1,1,505658
pos,POS-C000087,Brc1cnn(CC2CN(c3nccn4nccc34)C2)c1,test,8,1,1,39280
pos,POS-C000091,C#CC(C)(C)N1CNC(=S)NC1,test,13,1,1,558660
pos,POS-C000107,C#CCNC(=O)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1,test,5,1,1,274953
pos,POS-C000117,C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC,test,5,1,1,384849
pos,POS-C000123,C#CCSc1nc2ccccc2c2nc(-c3cccnc3)nn12,test,10,1,2,156251
pos,POS-C000124,C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21CC,test,5,1,1,488730
pos,POS-C000128,C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/O)CC[C@@H]4[C@H]3CC[C@@]21CC,test,8,1,1,325635
pos,POS-C000148,C(#Cc1ccccc1)CNCCSc1nnnn1-c1ccccc1,test,8,1,1,208095
pos,POS-C000157,C(=N\Nc1nc2ccccc2s1)\c1cccc(Oc2ccccc2)c1,test,8,1,1,274859
pos,POS-C000158,C/C(=C(/CCO)SS/C(CCO)=C(\C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,test,8,1,1,372174
pos,POS-C000173,C/C(=C\CCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3)CO,test,8,1,1,326240
pos,POS-C000181,C/C(=C\c1csc(C)n1)[C@@H]1C[C@@H]2O[C@@H]2CCC[C@H](C)[C@H](O)[C@@H](C)C(=O)C(C)(C)[C@@H](O)CC(=O)O1,test,5,1,1,389703
pos,POS-C000190,C/C(=N\NC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1,test,5,1,1,494556
pos,POS-C000195,C/C(=N\NC(=O)C1CC1c1ccccc1)c1cccc(NC(=O)c2ccccc2F)c1,test,8,1,1,374377
pos,POS-C000200,C/C(=N\NC(=O)CCn1nnc2ccccc21)c1cccs1,test,5,1,1,513144
pos,POS-C000208,C/C(=N\NC(=O)Cc1cccs1)c1ccc(C(=O)O)s1,test,5,1,1,38656
pos,POS-C000210,C/C(=N\NC(=O)Nc1ccccc1)c1ccc(-c2ccccc2)cc1,test,9,1,1,306931
pos,POS-C000215,C/C(=N\NC(=O)c1cc(-c2cccn2C)n[nH]1)c1ccncc1,test,21,1,1,128896
pos,POS-C000220,C/C(=N\NC(=O)c1ccc(C)nc1)c1ccc(Br)cc1,test,5,1,1,86542
pos,POS-C000222,C/C(=N\NC(=O)c1ccc(OC2CCCC2)cc1)c1ccccc1,test,8,1,1,286978
pos,POS-C000225,C/C(=N\NC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1,test,8,1,1,249266
pos,POS-C000231,C/C(=N\NC(=O)c1ccco1)c1cc(Cl)sc1Cl,test,10,1,2,19775
pos,POS-C000236,C/C(=N\NC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1,test,5,1,1,56014
pos,POS-C000240,C/C(=N\NC(=O)c1nn(C)cc1Br)c1ccncc1,test,5,1,1,449202
pos,POS-C000246,C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1ccc(NC(=O)c2ccccc2C)cc1,test,5,1,1,330997
pos,POS-C000248,C/C(=N\Nc1nc(-c2ccc(F)cc2)cs1)c1nonc1C,test,16,1,1,57961
pos,POS-C000258,C/C(CC(=O)Nc1cccc(Cl)c1C)=N\NC(=O)COc1ccc2ccccc2c1,test,5,1,1,546940
pos,POS-C000268,C/C1=C\CC[C@]2(C)O[C@H]2C(=O)c2c(C)coc2C1,test,5,1,1,458945
pos,POS-C000269,C/C1=C\[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC(=O)/C(C)=C/[C@@H](C)C[C@@H](C)[C@@H](Cc2cnco2)OC1=O,test,8,1,1,497568
pos,POS-C000272,C/C=C(/C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O,test,8,1,1,542294
pos,POS-C000283,C/C=C(\C)C(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](OC(C)=O)C(=C1C)C2(C)C,test,5,1,1,422463
pos,POS-C000290,C/C=C(\C)C(=O)O[C@@H]1[C@@H](OC(C)=O)[C@]2(C)[C@H](C(C)=O)CC[C@@]23O[C@]32CC[C@H]3C[C@@H](O[C@H]4C[C@@H](OC)[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]5O)[C@@H](C)O4)CC[C@]3(C)[C@@H]12,test,5,1,1,420928
pos,POS-C000293,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,test,8,1,1,426191
pos,POS-C000307,C/C=C/C=C(\C)C(=O)NC(CO)C(C)(O)CC,test,5,1,1,452924
pos,POS-C000311,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,5,1,1,399528
pos,POS-C000314,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,8,1,1,355548
pos,POS-C000318,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)[C@@H]2O[C@H](/C=C/C=C/C=C(\C)C(=O)c3c(O)ccn(C)c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)C1(C)C,test,5,1,1,422161
pos,POS-C000321,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,test,10,1,1,428159
pos,POS-C000328,C/C=C1/CC2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1,test,8,1,1,93688
pos,POS-C000329,C/C=C1/CN(C)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](c3cc4[nH]c5c(c4cc3OC)CCN3C[C@H]4C[C@H](CC)[C@H]3[C@@]5(C(=O)OC)C4)C[C@@H]1C2C(=O)OC,test,5,1,1,421654
pos,POS-C000334,C/C=C1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23,test,6,1,1,531627
pos,POS-C000344,C1=C2CCCN[C@H]2[C@@H]2C[C@H]1[C@H]1CCCCN1C2,test,6,1,1,460327
pos,POS-C000346,C1=CCC(c2nc(-c3nccc4[nH]ccc34)no2)C1,test,8,1,1,58146
pos,POS-C000348,C1=Cc2ccccc2C(N=C2SCCN2C2=NCCS2)c2ccccc21,test,5,1,1,307426
pos,POS-C000361,C1CNCCNCCNCCN1,test,8,1,1,436639
pos,POS-C000366,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,8,1,1,406844
pos,POS-C000369,C=C(C(=O)OC1C[C@H]2CC[C@@H](C1)N2C)c1ccccc1,test,8,1,1,185302
pos,POS-C000372,C=C(C)C(=O)NCC(C)O,test,8,1,1,501318
pos,POS-C000383,C=C(C)C1CCC2(C)CC1c1c(O)c3c(c(CC=C(C)C)c1O2)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,test,8,1,1,555749
pos,POS-C000391,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,test,5,1,1,418229
pos,POS-C000410,C=C(C)[C@]1(O)CC[C@]2(C)[C@H](CC=C(C)[C@]23Oc2cc(-c4cccnc4)oc(=O)c2[C@@H]3O)[C@@]12CCC(=O)OC2,test,8,1,1,406140
pos,POS-C000411,C=C(C)[C@]12C[C@@H](C)[C@@]34OC(CCCCCCCCCCC)(O[C@@H]1C3C1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=CC41)O2,test,8,1,1,554499
pos,POS-C000416,C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCO[C@@H]2O[C@H](COC(=O)C(=C)CCO[C@@H]3O[C@H](COC(=O)C(=C)CCO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O,test,5,1,1,418392
pos,POS-C000438,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,test,8,1,1,297440
pos,POS-C000450,C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12,test,5,1,1,470153
pos,POS-C000454,C=C1CCC[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12,test,5,1,1,107400
pos,POS-C000476,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,test,8,1,1,410671
pos,POS-C000480,C=C1[C@H](OC(=O)c2ccccc2)C[C@H]2[C@@H](/C=C(\C)C(=O)[C@@]3(OC(C)=O)C[C@H](C)[C@H](OC(=O)c4ccccc4)[C@@H]3[C@H]1OC(C)=O)C2(C)C,test,13,1,1,417853
pos,POS-C000494,C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,test,16,1,1,376034
pos,POS-C000496,C=CC(=O)N1CCC[C@@H](n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1,test,6,1,1,551557
pos,POS-C000501,C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)C[C@@H]1CC#N,test,5,1,1,412729
pos,POS-C000503,C=CC(=O)N1CC[C@@H](Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(C(N)=O)nc2CC)C1,test,8,1,1,406994
pos,POS-C000512,C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C,test,8,1,1,412569
pos,POS-C000514,C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,test,8,1,1,393094
pos,POS-C000525,C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1,test,8,1,1,415026
pos,POS-C000535,C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1,test,14,1,1,392213
pos,POS-C000542,C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1,test,8,1,1,366281
pos,POS-C000549,C=CC(C)(C)C12Nc3c(ccc4c3OC(C)(C)C=C4)C1(O)CC1C(=O)N3CCCC3C(=O)N12,test,5,1,1,387918
pos,POS-C000558,C=CC(C)(C)c1[nH]cnc1/C=C1\NC(=O)C(C(C)C)NC1=O,test,8,1,1,148996
pos,POS-C000578,C=CC(N)CCC(=O)O,test,20,1,1,500835
pos,POS-C000580,C=CC1(C)CC(=O)C(C(CO)COC(C)=O)C12C(=O)Oc1cccc(C)c1C2=O,test,5,1,1,338776
pos,POS-C000582,C=CC1(C)CC(OC(=O)/C(C)=C\COC(C)=O)C(C(=C)C(=O)O)C(O)C1C(=C)CO,test,8,1,1,345655
pos,POS-C000583,C=CC1(C)CC(OC(=O)C(=C)C(O)COC(C)=O)C(C(=C)C(=O)OC)C(O)C1C(=C)CO,test,8,1,1,360526
pos,POS-C000587,C=CC1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,test,4,1,1,498669
pos,POS-C000594,C=CCC(F)(F)C(=O)N1CCN(c2cc(-c3cccnc3)[nH]n2)CC1,test,8,1,1,174344
pos,POS-C000595,C=CCC1(C(=O)N2CCC(c3nc(C)no3)C2)CCOCC1,test,5,1,1,150671
pos,POS-C000603,C=CCCCCCCCCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C,test,5,1,1,407169
pos,POS-C000604,C=CCCN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,test,8,1,1,105657
pos,POS-C000605,C=CCCS(=O)(=O)N1CCCc2c(cnn2C)C1,test,8,1,1,32065
pos,POS-C000606,C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3c2ncn3C)c2cc[nH]c2c1=O,test,8,1,1,366633
pos,POS-C000617,C=CCN1CC(=O)N2[C@@H](Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4cn(C)nc34)C[C@@H]2N1C(=O)NCc1ccccc1,test,5,1,1,412603
pos,POS-C000621,C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOCCOCCOCCOCCOCCOCCOC)CC[C@@]3(O)[C@H]1C5,test,8,1,1,414571
pos,POS-C000632,C=CCNc1ncnc2ccc(Br)cc12,test,6,1,1,10034
pos,POS-C000633,C=CCOC(=O)N1C[C@@H](SC(C)=O)C[C@H]1CO,test,5,1,1,448413
pos,POS-C000637,C=CCOc1ccccc1OCC(O)CNC(C)C,test,13,1,1,113254
pos,POS-C000643,C=CC[C@]12C[C@@H](OC)C(=O)C(OC)=C1O[C@@H](c1cc(OC)c3c(c1)OCO3)[C@@H]2C,test,8,1,1,341738
pos,POS-C000647,C=CCc1cc(OC)c(O)c(C(C)C(=O)c2ccc(OC)c(OC)c2)c1,test,5,1,1,319095
pos,POS-C000658,C=CCn1c(CSc2ccccc2[N+](=O)[O-])n[nH]c1=S,test,5,1,1,24611
pos,POS-C000663,C=C[C@@H]1C2=CCOC(=O)C2=CO[C@H]1O[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,5,1,1,345502
pos,POS-C000685,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,test,8,1,1,399746
pos,POS-C000688,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,test,8,1,1,386294
pos,POS-C000691,C=C[C@H]1[C@H](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)OC=C2C(=O)OCC[C@H]21,test,5,1,1,326110
pos,POS-C000699,C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C,test,5,1,1,413740
pos,POS-C000706,CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,test,32,1,1,374674
pos,POS-C000712,CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,test,13,1,1,550515
pos,POS-C000727,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,test,7,1,1,416605
pos,POS-C000742,CC(=O)C(C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCC(C)C,test,5,1,1,111206
pos,POS-C000746,CC(=O)C1=C(C)NC(C)CC1=O,test,8,1,1,442029
pos,POS-C000770,CC(=O)COc1cc(OCC(C)=O)c2c(C)cc(=O)oc2c1,test,10,1,1,129097
pos,POS-C000773,CC(=O)CSc1nc(SCC(C)=O)c2cnc(N3CCOCC3)nc2n1,test,8,1,1,140318
pos,POS-C000789,CC(=O)N(C)C1CCN(C(=O)NCCc2cccc3[nH]ccc23)CC1,test,5,1,1,268982
pos,POS-C000790,CC(=O)N(C)C1CCN(C(=O)NCc2csc3ccccc23)CC1,test,5,1,1,227796
pos,POS-C000793,CC(=O)N(C)C1CCN(c2c(C)c(C)nc3ncnn23)CC1,test,4,1,1,111439
pos,POS-C000797,CC(=O)N(C)CC(=O)N1CCCC1Cc1cccc(F)c1,test,5,1,1,145078
pos,POS-C000798,CC(=O)N(C)CC(=O)N1CCCc2c1ccc1c2ncn1C,test,5,1,1,519346
pos,POS-C000802,CC(=O)N(C)c1c(F)cccc1C(=O)O,test,8,1,1,251
pos,POS-C000805,CC(=O)N(C)c1ccc(NC(=O)c2ccc(-c3ccccc3)cc2)cc1,test,8,1,1,331541
pos,POS-C000823,CC(=O)N(Cc1ccc(F)cc1)C1=C(NCc2ccccc2)C(=O)c2ccccc2C1=O,test,5,1,1,383427
pos,POS-C000832,CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)C(C)C)c2ccccc21,test,5,1,1,340779
pos,POS-C000839,CC(=O)N1CC(C(=O)N2c3ccccc3CCC2C(=O)Nc2ccccc2)Oc2ccccc21,test,5,1,1,496679
pos,POS-C000848,CC(=O)N1CC2CC(C)N(c3ccc4nnc(C)n4n3)C2C1,test,12,1,2,107202
pos,POS-C000853,CC(=O)N1CC2CC(C1)c1cc([N+](=O)[O-])c([N+](=O)[O-])cc12,test,5,1,1,40601
pos,POS-C000856,CC(=O)N1CCC(C(=O)N2CC3(CC(c4ccccc4)C3)C2)CC1,test,8,1,1,296530
pos,POS-C000862,CC(=O)N1CCC(C(=O)NCc2nccnc2-c2ccco2)CC1,test,8,1,1,469505
pos,POS-C000869,CC(=O)N1CCC(C(=O)O)C1,test,5,1,1,431593
pos,POS-C000870,CC(=O)N1CCC(C(=O)O)CC1,test,8,1,1,501729
pos,POS-C000875,CC(=O)N1CCC(CC(=O)N2CCCCC2CCN2CCCC2)CC1,test,8,1,1,541149
pos,POS-C000877,CC(=O)N1CCC(CN(C)C(=O)NCc2ccc(F)c(C)c2)C1,test,8,1,1,470876
pos,POS-C000881,CC(=O)N1CCC(CNC(=O)N2CCCN(CC(F)(F)F)CC2)CC1,test,8,1,1,154526
pos,POS-C000883,CC(=O)N1CCC(CNC(=O)c2cc[nH]c2C2CC2)CC1,test,5,1,1,150354
pos,POS-C000884,CC(=O)N1CCC(CNC(=O)c2ccn(C)c2)CC1,test,5,1,1,76756
pos,POS-C000886,CC(=O)N1CCC(Cn2cnc3scc(-c4ccc(C)o4)c3c2=O)CC1,test,5,1,1,256484
pos,POS-C000888,CC(=O)N1CCC(NC(=O)CCn2cc(Cl)cn2)c2ccccc21,test,5,1,1,174204
pos,POS-C000891,CC(=O)N1CCC(NC(=O)NC(C)Cc2ccc(O)cc2)CC1,test,5,1,1,194454
pos,POS-C000893,CC(=O)N1CCC(NC(=O)c2cc(-c3ccccc3)nc3c2c(C)nn3C)c2ccccc21,test,8,1,1,384691
pos,POS-C000902,CC(=O)N1CCC(c2nc(-c3ccc4c(c3)ncn4CCN3CCCC3)no2)CC1,test,8,1,1,343620
pos,POS-C000905,CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cc1O2,test,8,1,1,551115
pos,POS-C000909,CC(=O)N1CCCC(C(=O)NS(=O)(=O)c2ccc(C)c(C)c2)C1,test,5,1,1,463962
pos,POS-C000914,CC(=O)N1CCCCC1C(=O)N1CCN(c2ccc(F)cn2)CC1,test,5,1,1,189726
pos,POS-C000927,CC(=O)N1CCCN(c2ccc(F)cc2NC(=O)NC(C)(C)CO)CC1,test,8,1,1,235722
pos,POS-C000929,CC(=O)N1CCCc2cc(NC(=O)Cc3ccc(-c4ccccc4)cc3)ccc21,test,8,1,1,375552
pos,POS-C000933,CC(=O)N1CCCc2ccc(S(=O)(=O)N(Cc3ccc(C#N)cc3)CC(C)C)cc21,test,5,1,1,547570
pos,POS-C000939,CC(=O)N1CCN(C(=O)Cc2cc(-c3cccs3)on2)CC1,test,5,1,1,96803
pos,POS-C000941,CC(=O)N1CCN(C(=O)NCCc2ccc(Cl)cc2)CCC12CCOCC2,test,5,1,1,484738
pos,POS-C000946,CC(=O)N1CCN(C(=O)c2cn(Cc3ccc(F)cc3)nc2OCc2ccc(F)cc2)CC1,test,8,1,1,365216
pos,POS-C000949,CC(=O)N1CCN(C(C)c2nc(C(C)C)no2)CC1,test,5,1,1,52979
pos,POS-C000955,CC(=O)N1CCN(CC#CCOC2CCN(c3nccn4nccc34)CC2)CC1,test,8,1,1,324621
pos,POS-C000959,CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1,test,22,1,1,381083
pos,POS-C000961,CC(=O)N1CCN(Cc2cn(CCOc3cccc4ccccc34)nn2)CC1,test,8,1,1,320537
pos,POS-C000965,CC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)c2ccccc21,test,5,1,1,468046
pos,POS-C000970,CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccnc2)cn3C2CC2)CC1,test,5,1,1,548852
pos,POS-C000976,CC(=O)N1CCN(c2ccccc2NC(=O)c2sc3ccccc3c2Cl)CC1,test,5,1,1,307811
pos,POS-C000979,CC(=O)N1CCN(c2ncnc3[nH]c(C)c(C)c23)CC1,test,8,1,1,73940
pos,POS-C000987,CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@H]2CCOC2)C1,test,5,1,1,339244
pos,POS-C000989,CC(=O)N1CCc2cc(C(=O)NCC(O)c3cc(C)cc(C)c3)ccc21,test,5,1,1,487724
pos,POS-C000991,CC(=O)N1CCc2cc(C(=O)O)ccc21,test,5,1,1,12189
pos,POS-C000992,CC(=O)N1CCc2cc(C)c(S(=O)(=O)N3CCOCC3)cc21,test,7,1,1,106067
pos,POS-C001010,CC(=O)N1CCc2sc(C(=O)O)cc2C1,test,8,1,1,2181
pos,POS-C001011,CC(=O)N1CCc2sc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc2C1,test,8,1,1,258461
pos,POS-C001015,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)NC(C)c1ccc(NC(=O)C2CC2)cc1,test,5,1,1,267258
pos,POS-C001016,CC(=O)N1C[C@H](O)C[C@@H]1C(=O)N[C@H]1CN(CC(F)(F)F)C[C@@H]1c1ccccc1,test,8,1,1,263755
pos,POS-C001022,CC(=O)N1Cc2ccc(NS(=O)(=O)c3cc(F)cc(Cl)c3)cc2C1,test,8,1,1,119893
pos,POS-C001028,CC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)CC1c1cccc2nccnc12,test,5,1,1,280678
pos,POS-C001034,CC(=O)N1c2ccccc2CC1C(=O)O,test,5,1,1,12167
pos,POS-C001037,CC(=O)N=C(Nc1nc(C)cc(C)n1)Nc1ccc(Cl)cc1Cl,test,5,1,1,89128
pos,POS-C001038,CC(=O)N=C1SC2CS(=O)(=O)CC2N1c1ccccc1,test,8,1,1,42252
pos,POS-C001045,CC(=O)NC(C(=O)OC1CCC(C)(C)C2CC=C3C(=O)OCC3C12C)C(C)C,test,5,1,1,346613
pos,POS-C001059,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,3,1,1,419081
pos,POS-C001073,CC(=O)NC1(C(=O)O)CCC(C)CC1,test,8,1,1,5736
pos,POS-C001074,CC(=O)NC1(C(=O)O)CCC(c2ccccc2)CC1,test,8,1,1,104678
pos,POS-C001079,CC(=O)NC1=NN(C(C)=O)C(C)(c2ccccc2)S1,test,5,1,1,43510
pos,POS-C001080,CC(=O)NC1=NN(C(C)=O)C(c2ccc(Br)cc2)S1,test,5,1,1,449156
pos,POS-C001082,CC(=O)NC1=NN(C(C)=O)C2(S1)C(=O)N(Cc1ccccc1)c1ccc(Br)cc12,test,5,1,1,276061
pos,POS-C001092,CC(=O)NC1CCC(NCc2ccc3c(c2)oc(=O)n3C)CC1,test,5,1,1,190165
pos,POS-C001096,CC(=O)NC1CCCN(Cc2nc(-c3ccc(Cl)cc3)no2)C1,test,8,1,1,137021
pos,POS-C001106,CC(=O)NCC(=O)N1CCCC(Cc2nc(C3CC3)no2)C1,test,5,1,1,111148
pos,POS-C001111,CC(=O)NCC(=O)NC1CCN(c2ccc(-c3cccc(F)c3)nn2)CC1,test,5,1,1,258589
pos,POS-C001113,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,test,4,1,1,423009
pos,POS-C001116,CC(=O)NCC1CCCN(C)C1c1cnn(C)c1,test,8,1,1,52914
pos,POS-C001119,CC(=O)NCC1CCN(C(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)CC1,test,5,1,1,212979
pos,POS-C001120,CC(=O)NCC1CCN(C(=O)c2ccc(F)cc2C)CC1,test,8,1,1,145083
pos,POS-C001123,CC(=O)NCC1CCn2ncc(C(=O)Nc3ncc(C(C)(C)C)s3)c2C1,test,8,1,1,233945
pos,POS-C001127,CC(=O)NCCCCCCCCCC(C)(C)O,test,5,1,1,455696
pos,POS-C001130,CC(=O)NCCCCN,test,5,1,1,557452
pos,POS-C001136,CC(=O)NCCN(C)C(=O)c1ccccc1-c1ncc[nH]1,test,8,1,1,100166
pos,POS-C001144,CC(=O)NCCc1cnc[nH]1,test,8,1,1,431254
pos,POS-C001151,CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1,test,5,1,1,475814
pos,POS-C001153,CC(=O)NC[C@H]1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1,test,5,1,1,141967
pos,POS-C001155,CC(=O)NCc1ccc(C(=O)N2CCCC2C(=O)Nc2nccs2)cc1,test,8,1,1,219258
pos,POS-C001156,CC(=O)NCc1ccc(C(=O)O)cc1,test,5,1,1,1988
pos,POS-C001160,CC(=O)NCc1cn(CC2CCC(C)CC2)nn1,test,8,1,1,52901
pos,POS-C001162,CC(=O)NCc1nc(-c2ccc(N3CCSCC3)nc2)no1,test,5,1,1,69815
pos,POS-C001178,CC(=O)N[C@@H](CSSC[C@H](NC(C)=O)C(=O)O)C(=O)O,test,5,1,1,447231
pos,POS-C001179,CC(=O)N[C@@H](CSc1nc2c(=O)[nH]c(N)nc2n1Cc1ccc(F)cc1)C(=O)O,test,5,1,1,467560
pos,POS-C001181,CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,test,15,1,1,329105
pos,POS-C001188,CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)S,test,5,1,1,359287
pos,POS-C001198,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,test,8,1,1,419265
pos,POS-C001210,CC(=O)Nc1c(C)cc(C)cc1C(=O)O,test,5,1,1,14953
pos,POS-C001212,CC(=O)Nc1c(C)ccc(CNC(=O)CSc2nc(-c3ccccc3)cs2)c1C,test,8,1,1,336077
pos,POS-C001215,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I,test,4,1,1,22596
pos,POS-C001217,CC(=O)Nc1c(OCc2cncn2C)n(C)c2c(C)cccc12,test,8,1,1,181002
pos,POS-C001225,CC(=O)Nc1cc(C2CC2)nn1C1CCS(=O)(=O)C1,test,8,1,1,506071
pos,POS-C001240,CC(=O)Nc1ccc(/C=N/NC(N)=S)cc1,test,5,1,1,2921
pos,POS-C001241,CC(=O)Nc1ccc(C(=O)CS(=O)(=O)c2ccc(C)cc2)cc1,test,5,1,1,169721
pos,POS-C001253,CC(=O)Nc1ccc(C(=O)NCC2COc3ccccc32)cc1,test,5,1,1,210357
pos,POS-C001267,CC(=O)Nc1ccc(C2(C(=O)NCc3ccco3)CCC2)cc1,test,8,1,1,217498
pos,POS-C001279,CC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1,test,8,1,1,171401
pos,POS-C001284,CC(=O)Nc1ccc(NC(=O)C2CCCN(c3ccc(-c4ccc(Cl)cc4)nn3)C2)cc1,test,5,1,1,548843
pos,POS-C001290,CC(=O)Nc1ccc(NC(=O)CSc2nccn2C)cc1,test,8,1,1,67143
pos,POS-C001304,CC(=O)Nc1ccc(Nc2cc(C3CCC3)nc(C3CC3)n2)cc1,test,16,1,2,259594
pos,POS-C001317,CC(=O)Nc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCCCCC3)CC2)cc1,test,5,1,1,532119
pos,POS-C001321,CC(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOCC2)cc1,test,8,1,1,112736
pos,POS-C001323,CC(=O)Nc1ccc(S(=O)(=O)NCc2cccnc2)cc1,test,8,1,1,64165
pos,POS-C001334,CC(=O)Nc1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1,test,7,1,1,328767
pos,POS-C001339,CC(=O)Nc1cccc(-c2nc(-c3cccc(-c4ccn[nH]4)c3)no2)c1,test,8,1,1,240598
pos,POS-C001344,CC(=O)Nc1cccc(C(=O)O)c1C,test,8,1,1,2048
pos,POS-C001355,CC(=O)Nc1cccc(NC(=O)CS(=O)(=O)Cc2ccccc2)c1,test,5,1,1,171798
pos,POS-C001356,CC(=O)Nc1cccc(NC(=O)N2CCCN(C(=O)C(C)C)CC2)c1,test,8,1,1,235353
pos,POS-C001357,CC(=O)Nc1cccc(NC(=O)c2cc3c(s2)CCOC3)c1,test,5,1,1,127193
pos,POS-C001369,CC(=O)Nc1cccc2ccc3c(c12)CN(Cc1ccccc1)CO3,test,10,1,2,308473
pos,POS-C001377,CC(=O)Nc1cnn(C2CCN(C(=O)COc3ccc(Cl)cc3Cl)C2)c1,test,8,1,1,169992
pos,POS-C001384,CC(=O)Nc1nc(-c2ccc3c(c2)Cc2ccccc2-3)cs1,test,8,1,1,200455
pos,POS-C001391,CC(=O)Nc1nc(C)c(-c2csc(Nc3ccccc3)n2)s1,test,8,1,1,88621
pos,POS-C001398,CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1,test,24,1,1,338213
pos,POS-C001404,CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)n1,test,8,1,1,491154
pos,POS-C001411,CC(=O)OC(C)(C)C(=O)N1CCC(Oc2ccnc(C)n2)CC1,test,8,1,1,151063
pos,POS-C001419,CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@H]1[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,test,3,1,1,412031
pos,POS-C001425,CC(=O)OC1C(=O)N(Cc2ccccc2)C1c1ccc(C)cc1,test,5,1,1,250674
pos,POS-C001442,CC(=O)OC1CCC2(C)C(COc3ccc4ccc(=O)oc4c3)C(C)(O)CCC2C1(C)C,test,5,1,1,388976
pos,POS-C001455,CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C,test,13,1,1,380968
pos,POS-C001461,CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(O)C1(C)Oc3cc(-c4cccnc4)oc(=O)c3C(O)C21,test,8,1,1,403462
pos,POS-C001464,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CSC(=NC(C)C)NC(C)C)[C@H]2SC1,test,8,1,1,271482
pos,POS-C001469,CC(=O)OCC1C(=O)CC2CCCC1N2C(=S)Nc1ccccc1,test,10,1,1,224632
pos,POS-C001470,CC(=O)OCC1OC(O[C@H]2CC[C@@]3(C)C(CC[C@]4(C)C3CC=C3[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]34C)[C@]2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O,test,5,1,1,556767
pos,POS-C001492,CC(=O)O[C@@H](C[C@@H]1C=C(C)C(=O)O1)[C@H](C)[C@H]1CCC2[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](C)[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)C3CC[C@@]2(C)[C@@]12COC(=O)C2,test,4,1,1,422207
pos,POS-C001503,CC(=O)O[C@@H]1C[C@]23C[C@@](C)(O)[C@H](CC[C@H]2[C@@](C)(O)[C@@H]2[C@@H]4O[C@@H]4C(C)(C)[C@@]12O)[C@H]3O,test,5,1,1,346959
pos,POS-C001504,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,test,8,1,1,420083
pos,POS-C001507,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,test,5,1,1,402929
pos,POS-C001511,CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](O[C@H]2CC[C@]34C[C@]35CC[C@]3(C)[C@@H]([C@@]6(C)CC[C@@H](C(C)(C)O)O6)[C@@H](O)C[C@@]3(C)[C@@H]5C[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]4C2(C)C)OC[C@H]1O,test,5,1,1,422650
pos,POS-C001517,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,test,5,1,1,499985
pos,POS-C001518,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)OC(C)(C)C)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,test,21,1,1,421675
pos,POS-C001536,CC(=O)O[C@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1c1ccc(=O)oc1,test,5,1,1,389427
pos,POS-C001548,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,test,4,1,1,414227
pos,POS-C001558,CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,test,16,1,1,153976
pos,POS-C001562,CC(=O)Oc1ccc(-c2coc3cc4c(c(O)c3c2=O)C=CC(C)(C)O4)cc1,test,5,1,1,329751
pos,POS-C001569,CC(=O)Oc1ccc(N2C(=O)C3C4C=CC(C4)C3C2=O)c(C)c1,test,5,1,1,208321
pos,POS-C001580,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,test,13,1,1,546405
pos,POS-C001582,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,test,13,1,1,326160
pos,POS-C001588,CC(=O)[C@H]1CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]12C,test,13,1,1,346245
pos,POS-C001590,CC(=O)c1[nH]cc(CCC(=O)O)c1CC(=O)O,test,8,1,1,15328
pos,POS-C001594,CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,test,24,1,1,549580
pos,POS-C001596,CC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccc(Cl)cc1,test,5,1,1,158800
pos,POS-C001598,CC(=O)c1c(C)nn2c3ccccc3n(CCN3CCOCC3)c12,test,16,1,2,225405
pos,POS-C001599,CC(=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O,test,5,1,1,40438
pos,POS-C001627,CC(=O)c1ccc(NC(=O)C(C)Cn2nc(C)c(C)c2C)cc1,test,8,1,1,227650
pos,POS-C001629,CC(=O)c1ccc(NC(=O)CSc2nccc3ccccc23)cc1,test,8,1,1,241616
pos,POS-C001631,CC(=O)c1ccc(NC(=O)Cn2nc3c(cc2=O)CCCC3)cc1,test,5,1,1,213874
pos,POS-C001642,CC(=O)c1ccc(S(=O)(=O)N2CCc3ncncc3C2)cc1,test,5,1,1,90765
pos,POS-C001646,CC(=O)c1ccc2c(c1)C=CC(C)(C)O2,test,5,1,1,42647
pos,POS-C001655,CC(=O)c1cccc(NC(=O)C2(c3ccc(Cl)cc3)CCCC2)c1,test,8,1,1,281588
pos,POS-C001659,CC(=O)c1cccc(NC(=O)CS(=O)(=O)c2ccc(F)cc2)c1,test,5,1,1,120942
pos,POS-C001661,CC(=O)c1cccc(NC(=O)Cn2cc(-c3ccc(C)cc3)c(N(C)C)n2)c1,test,8,1,1,338042
pos,POS-C001665,CC(=O)c1cccc(NC(=O)c2ccc(-n3cccn3)nc2)c1,test,5,1,1,160023
pos,POS-C001667,CC(=O)c1cccc(NC(=O)c2ccccc2CCc2ccccc2)c1,test,8,1,1,350369
pos,POS-C001680,CC(=O)c1cn(CCC(=O)N[C@@H](CC(C)C)C(=O)O)c2ccccc12,test,5,1,1,264370
pos,POS-C001695,CC(=O)c1oc2nc3c(c(C)nn3-c3ccccc3)c(-c3ccco3)c2c1N,test,4,1,1,303787
pos,POS-C001698,CC(=O)c1sc(NC(=O)c2ccnn2C)nc1-c1ccccc1,test,5,1,1,516085
pos,POS-C001701,CC(=O)c1sc2nsc(SCCN3CCOCC3)c2c1N,test,10,1,2,46922
pos,POS-C001707,CC(C(=O)N(C)Cc1cccc(F)c1)N1CCC(N2CCCC2=O)CC1,test,8,1,1,298637
pos,POS-C001714,CC(C(=O)N1CCC(c2ccc3cccnc3n2)CC1)n1cccn1,test,8,1,1,256992
pos,POS-C001716,CC(C(=O)N1CCCCC1C(=O)N1CCOCC1)c1cccnc1,test,8,1,1,233250
pos,POS-C001724,CC(C(=O)N1CCNC(c2cccc(F)c2)C1)n1cnc2ccccc21,test,8,1,1,284528
pos,POS-C001727,CC(C(=O)N1CCc2ccccc2C1)S(=O)(=O)C1CCOCC1,test,7,1,1,526309
pos,POS-C001730,CC(C(=O)N1C[C@H](C(N)=O)[C@@H](C(F)(F)F)C1)c1cnn(C)c1,test,8,1,1,46696
pos,POS-C001743,CC(C(=O)NCC1CCOCC1)n1nc(C(F)(F)F)ccc1=O,test,5,1,1,71164
pos,POS-C001752,CC(C(=O)NCc1ccc(Cl)cc1Cl)N1C(=O)NC2(CCCC2)C1=O,test,5,1,1,173810
pos,POS-C001765,CC(C(=O)Nc1ccc(F)c(F)c1)N1CCCC(n2cccn2)C1,test,8,1,1,178928
pos,POS-C001771,CC(C(=O)Nc1ccccc1-c1cn2ccccc2n1)n1nc(-c2cccs2)ccc1=O,test,8,1,1,362062
pos,POS-C001778,CC(C(=O)Nc1ccon1)n1nc(-c2ccccc2)ccc1=O,test,5,1,1,121530
pos,POS-C001780,CC(C(=O)Nc1cnc2c(c1)COCC2)c1cccc(F)c1,test,8,1,1,166812
pos,POS-C001785,CC(C(=O)Nc1nccs1)(c1ccccc1)c1ccccc1,test,8,1,1,527939
pos,POS-C001788,CC(C(=O)O)C(N)c1ccccc1,test,8,1,1,3722
pos,POS-C001797,CC(C(=O)O)N1CCNC1=O,test,5,1,1,557344
pos,POS-C001804,CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,test,5,1,1,121861
pos,POS-C001812,CC(C(=O)O)n1ccc2ccccc2c1=O,test,8,1,1,23198
pos,POS-C001821,CC(C(O)/C=C/C(C)(C)O)C1CCC2(C)C3C(=O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C,test,8,1,1,407501
pos,POS-C001825,CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,test,16,1,1,176731
pos,POS-C001832,CC(C)(C(=O)N1CCN(C(=O)c2ccccn2)CC1)N1CCOCC1,test,5,1,1,235361
pos,POS-C001838,CC(C)(C(=O)NCc1cc2c([nH]c1=O)CCC2)c1ccccc1Br,test,5,1,1,479529
pos,POS-C001840,CC(C)(C(=O)NCc1cccc2c1CCOC2)N1C(=O)c2ccccc2C1=O,test,5,1,1,334145
pos,POS-C001842,CC(C)(C(=O)Nc1cc(C2CCCC2)[nH]n1)N1CCOCC1,test,8,1,1,465134
pos,POS-C001843,CC(C)(C(=O)Nc1ccc(CC2NC(=O)NC2=O)cc1)c1ccccc1,test,8,1,1,482740
pos,POS-C001853,CC(C)(C(=O)O)c1csc(-c2c(F)cccc2F)n1,test,8,1,1,36726
pos,POS-C001855,CC(C)(C(=O)O)c1csc(-c2ccccc2F)n1,test,8,1,1,38354
pos,POS-C001856,CC(C)(C(=O)O)c1csc(I)n1,test,5,1,1,433712
pos,POS-C001861,CC(C)(C(=O)c1cccnc1)c1cccnc1,test,16,1,1,61448
pos,POS-C001878,CC(C)(C)C(=O)N1CCC(Cn2cc(-c3ccccn3)nn2)CC1,test,8,1,1,233601
pos,POS-C001884,CC(C)(C)C(=O)N1CCN(C(=O)c2ccccc2-n2cccn2)CC1,test,8,1,1,265120
pos,POS-C001890,CC(C)(C)C(=O)N1CCc2ccc(NC(=O)c3ccc(F)cc3Cl)cc21,test,8,1,1,482334
pos,POS-C001894,CC(C)(C)C(=O)NC(=S)Nc1ccc(OCC2CCCO2)cc1,test,8,1,1,192776
pos,POS-C001896,CC(C)(C)C(=O)NC1CCC(C(=O)O)CC1,test,8,1,1,33221
pos,POS-C001908,CC(C)(C)C(=O)NCc1ccnc(OC2CCOCC2)c1,test,8,1,1,152468
pos,POS-C001911,CC(C)(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCCC1,test,13,1,1,144961
pos,POS-C001919,CC(C)(C)C(=O)Nc1ccccc1C(=O)NCCN1CCOCC1,test,8,1,1,236098
pos,POS-C001923,CC(C)(C)C(=O)Nc1nc(CC(=O)NCc2c(F)cccc2F)cs1,test,5,1,1,174297
pos,POS-C001929,CC(C)(C)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1,test,5,1,1,64135
pos,POS-C001930,CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@@H](N=CN3CCCCCC3)[C@H]2SC1(C)C,test,16,1,1,327076
pos,POS-C001943,CC(C)(C)C(O)CN1CCN(c2ccnc3ccccc23)CC1,test,6,1,1,536291
pos,POS-C001949,CC(C)(C)C1CCc2c(C(=O)N/N=C/c3cccs3)csc2C1,test,8,1,1,475406
pos,POS-C001958,CC(C)(C)CC(=O)N1CC(CC(=O)O)c2ccccc21,test,5,1,1,147164
pos,POS-C001965,CC(C)(C)CC(=O)Nc1nc(CC(=O)O)cs1,test,5,1,1,17423
pos,POS-C001969,CC(C)(C)CC(C)(C)NC(=O)c1cc(-n2cnnc2)ccc1Cl,test,8,1,1,189447
pos,POS-C001986,CC(C)(C)Cc1nnc(NC(=O)CCCc2ccccc2)s1,test,8,1,1,190728
pos,POS-C001987,CC(C)(C)Cc1noc2ncc(C(=O)O)cc12,test,5,1,1,450055
pos,POS-C001989,CC(C)(C)N(Cc1ccccc1)C(=O)c1cc2ccccc2o1,test,5,1,1,285622
pos,POS-C001994,CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1,test,8,1,1,322782
pos,POS-C001998,CC(C)(C)NC(=O)C1CCN(C(c2ccccc2)c2ccccc2)C1,test,8,1,1,343019
pos,POS-C002000,CC(C)(C)NC(=O)C1CCN(CCCOc2ccccc2)C1,test,8,1,1,236716
pos,POS-C002009,CC(C)(C)NC(=O)C1CCN(c2ccnc(C(F)(F)F)c2)C1,test,5,1,1,105506
pos,POS-C002014,CC(C)(C)NC(=O)C1CCN(c2ncc(Br)cn2)C1,test,5,1,1,49823
pos,POS-C002019,CC(C)(C)NC(=O)CCc1ccc2nc(-c3ccccc3)[nH]c2c1,test,8,1,1,289314
pos,POS-C002022,CC(C)(C)NC(=O)COc1ccc(CNC2CCCCCC2)cc1,test,5,1,1,301819
pos,POS-C002025,CC(C)(C)NC(=O)COc1ccc(CNn2nnnc2N)cc1,test,5,1,1,77439
pos,POS-C002026,CC(C)(C)NC(=O)CSCc1cc(-c2ccc(Cl)cc2)no1,test,5,1,1,136738
pos,POS-C002031,CC(C)(C)NC(=O)N1C2CCC1CC(n1cc(Cl)cn1)C2,test,5,1,1,112009
pos,POS-C002035,CC(C)(C)NC(=O)N1CCC(Oc2cnc3ccccc3n2)C1,test,16,1,2,187862
pos,POS-C002040,CC(C)(C)NC(=O)NC(=O)CN[C@H]1Cc2ccccc2O[C@@H]1C(F)(F)F,test,8,1,1,186142
pos,POS-C002046,CC(C)(C)NC(=O)Nc1cccc(C(=O)O)c1,test,8,1,1,29328
pos,POS-C002048,CC(C)(C)NC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1,test,5,1,1,79986
pos,POS-C002051,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,test,14,1,1,418068
pos,POS-C002060,CC(C)(C)NC(=O)c1cncn1C1CCN(c2ccc(-c3nnc(C(F)(F)F)o3)cn2)CC1,test,5,1,1,317183
pos,POS-C002072,CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O,test,16,1,1,471265
pos,POS-C002088,CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cccnc1,test,8,1,1,455215
pos,POS-C002091,CC(C)(C)OC(=O)N1CC(CC2CCNCC2)C1,test,8,1,1,79842
pos,POS-C002108,CC(C)(C)OC(=O)N1CCC(CC(=O)N2C3CCC2CC(n2cncn2)C3)CC1,test,8,1,1,327107
pos,POS-C002114,CC(C)(C)OC(=O)N1CCC(N)(c2ccccc2)CC1,test,5,1,1,521055
pos,POS-C002117,CC(C)(C)OC(=O)N1CCC(OCc2nc(-c3ccncc3)no2)CC1,test,8,1,1,231965
pos,POS-C002128,CC(C)(C)OC(=O)N1CCC2(CC1)CC(N)CO2,test,5,1,1,53575
pos,POS-C002130,CC(C)(C)OC(=O)N1CCC2(CC1)CNCCO2,test,8,1,1,53562
pos,POS-C002133,CC(C)(C)OC(=O)N1CCC2(CCC(=O)N2)CC1,test,5,1,1,52773
pos,POS-C002175,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(Br)[nH]1,test,5,1,1,450605
pos,POS-C002178,CC(C)(C)OC(=O)N1CCN(CC2CNC2)CC1,test,8,1,1,53775
pos,POS-C002183,CC(C)(C)OC(=O)N1CCN(c2ccc(Br)cn2)CC1,test,5,1,1,75045
pos,POS-C002191,CC(C)(C)OC(=O)N1CCN(c2ncc(N)cn2)CC1,test,5,1,1,52289
pos,POS-C002199,CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1,test,5,1,1,521050
pos,POS-C002210,CC(C)(C)OC(=O)N1CCc2nc(I)[nH]c2C1,test,8,1,1,17313
pos,POS-C002226,CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1C(C(=O)O)N2Cc1ccccc1,test,8,1,1,231357
pos,POS-C002235,CC(C)(C)OC(=O)NC1CCCN(Cc2cnc(Cl)s2)C1,test,8,1,1,77690
pos,POS-C002237,CC(C)(C)OC(=O)NC1CCN(C(c2cccc(F)c2)c2sc3ncnn3c2O)CC1,test,8,1,1,321504
pos,POS-C002241,CC(C)(C)OC(=O)NC1CCN(Cc2cnc(Cl)s2)CC1,test,8,1,1,77698
pos,POS-C002243,CC(C)(C)OC(=O)NC1CN(c2ncnc3ccsc23)C1,test,5,1,1,72221
pos,POS-C002256,CC(C)(C)OC(=O)NCCOc1cncc(Br)c1,test,5,1,1,30010
pos,POS-C002260,CC(C)(C)OC(=O)NC[C@H]1CCC(F)(F)CN1,test,8,1,1,19005
pos,POS-C002264,CC(C)(C)OC(=O)NCc1nnc2ccc(Cl)nn12,test,5,1,1,15481
pos,POS-C002288,CC(C)(C)OC(=O)Nc1cnc2ccc(Br)cc2c1,test,8,1,1,62632
pos,POS-C002295,CC(C)(C)O[C@H]1CN[C@H](C(=O)O)C1,test,8,1,1,502560
pos,POS-C002297,CC(C)(C)Oc1ccc(C(=O)O)nc1,test,8,1,1,3889
pos,POS-C002299,CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1,test,10,1,2,535435
pos,POS-C002302,CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,test,16,1,2,482093
pos,POS-C002309,CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,test,8,1,1,413786
pos,POS-C002310,CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,test,8,1,1,229516
pos,POS-C002321,CC(C)(C)c1[nH]cnc1C(=O)O,test,7,1,1,558350
pos,POS-C002330,CC(C)(C)c1cc(C(=O)NCc2cccnc2)nc2ccnn12,test,8,1,1,177103
pos,POS-C002333,CC(C)(C)c1cc(C(=O)O)nn1Cc1cccnc1,test,8,1,1,68755
pos,POS-C002344,CC(C)(C)c1cc(NC(=O)c2ccnc(OCC3CC3)c2)on1,test,8,1,1,183372
pos,POS-C002345,CC(C)(C)c1cc(NC(=O)c2csc3ccccc23)no1,test,16,1,1,126905
pos,POS-C002348,CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1,test,6,1,1,171299
pos,POS-C002352,CC(C)(C)c1ccc(-c2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)cc1,test,5,1,1,309024
pos,POS-C002369,CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)N2CCOCC2)cc1,test,5,1,1,547580
pos,POS-C002370,CC(C)(C)c1ccc(C(=O)NCC(=O)NC(C(=O)O)C2CC2)cc1,test,5,1,1,231142
pos,POS-C002374,CC(C)(C)c1ccc(C(=O)NCCCNC(=O)c2ccco2)cc1,test,8,1,1,264216
pos,POS-C002377,CC(C)(C)c1ccc(C(=O)NNC(=O)CCc2ccccc2)cc1,test,5,1,1,292421
pos,POS-C002378,CC(C)(C)c1ccc(C(=O)Nc2cc(-c3ccccn3)no2)cc1,test,8,1,1,249375
pos,POS-C002401,CC(C)(C)c1ccc(N2CCN(Cc3ncon3)CC2)nn1,test,8,1,1,111474
pos,POS-C002408,CC(C)(C)c1ccc(NC(=O)N2CCC(S(C)(=O)=O)C2)cc1,test,8,1,1,464481
pos,POS-C002416,CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2CCCCC2)cc1,test,5,1,1,271265
pos,POS-C002429,CC(C)(C)c1ccc(S(=O)(=O)N(C[C@H](O)[C@@H](N)c2ccc(OC(F)(F)F)cc2)C2CCC2)cc1,test,5,1,1,370931
pos,POS-C002433,CC(C)(C)c1ccc(S(=O)(=O)NCC(=O)N2CCCCC2)cc1,test,8,1,1,471508
pos,POS-C002435,CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1,test,8,1,1,354917
pos,POS-C002441,CC(C)(C)c1ccc2nnc(C3CCN(C(=O)C4COc5ccccc5C4)CC3)n2n1,test,5,1,1,369534
pos,POS-C002453,CC(C)(C)c1cn(C2CC3CCC(C2)N3CCc2ccccc2)nn1,test,5,1,1,488806
pos,POS-C002455,CC(C)(C)c1cn(C2CC3CCC(C2)N3Cc2nnco2)nn1,test,5,1,1,521263
pos,POS-C002468,CC(C)(C)c1coc(CNC(=O)N2CCC[C@@H](C(=O)O)C2)n1,test,8,1,1,112555
pos,POS-C002469,CC(C)(C)c1csc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)n1,test,8,1,1,293233
pos,POS-C002479,CC(C)(C)c1csc(NC(=O)CSc2ncccn2)n1,test,5,1,1,507866
pos,POS-C002486,CC(C)(C)c1nc(C(F)F)c(C(=O)O)o1,test,5,1,1,559128
pos,POS-C002490,CC(C)(C)c1nc(CCNC(=O)N[C@H]2c3ccccc3C[C@H]2O)cs1,test,8,1,1,267001
pos,POS-C002492,CC(C)(C)c1nc(CNc2ccc3c(c2)CCCC(=O)N3)cs1,test,8,1,1,228810
pos,POS-C002493,CC(C)(C)c1nc2c(c(N3CCN(c4cnsn4)CC3)n1)CCC2,test,8,1,1,193687
pos,POS-C002512,CC(C)(C)c1nnc(C(=O)O)s1,test,5,1,1,501086
pos,POS-C002519,CC(C)(C)c1nnc(SCC(=O)c2ccccc2)n(N)c1=O,test,8,1,1,100339
pos,POS-C002527,CC(C)(C)c1nsc(N2CC(S(C)(=O)=O)C2)n1,test,8,1,1,5538
pos,POS-C002533,CC(C)(C)n1c(=O)c2ccc(F)cc2n1CC(=O)N1CCN(c2ccccc2)CC1,test,8,1,1,356783
pos,POS-C002537,CC(C)(C)n1cc(C(=O)N2CCCC2Cc2c(F)cccc2Cl)nn1,test,8,1,1,223301
pos,POS-C002544,CC(C)(C)n1cc(CNC(=O)NCC2CCC2)c(=O)[nH]c1=O,test,8,1,1,460424
pos,POS-C002552,CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21,test,5,1,1,92254
pos,POS-C002570,CC(C)(CC(=O)N1CCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N,test,8,1,1,153427
pos,POS-C002574,CC(C)(CC1CCCN(C(=O)[C@H]2C3CCC(CC3)[C@@H]2C(F)(F)F)C1)C(N)=O,test,8,1,1,301482
pos,POS-C002575,CC(C)(CC1CCCN(c2ncncc2Cl)C1)C(N)=O,test,5,1,1,76441
pos,POS-C002577,CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O,test,5,1,1,273374
pos,POS-C002593,CC(C)(CO)NCc1ccc(-c2ccc(Cl)cc2Cl)o1,test,5,1,1,94978
pos,POS-C002596,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO,test,5,1,1,347408
pos,POS-C002597,CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O,test,20,1,1,443416
pos,POS-C002599,CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1C[C@@H](O)CO,test,13,1,1,385638
pos,POS-C002600,CC(C)(COCc1ccccc1)NC(=O)Nc1ccc(=O)n(Cc2ccccc2)c1,test,8,1,1,368061
pos,POS-C002601,CC(C)(C[C@@](O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O,test,7,1,1,482407
pos,POS-C002629,CC(C)(Nc1ccc(Cl)cc1)C(=O)O,test,8,1,1,2399
pos,POS-C002631,CC(C)(O)C(C)(C)NC(=O)c1ccc(-n2cncn2)nc1,test,5,1,1,510870
pos,POS-C002632,CC(C)(O)C(O)CCC(CO)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(O)C(O)C(C)(C)C1CC3,test,8,1,1,554118
pos,POS-C002636,CC(C)(O)C1CCCN1C(=O)[C@@H]1C[C@H]1c1ccccc1,test,5,1,1,191663
pos,POS-C002643,CC(C)(O)CN1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)CC1,test,8,1,1,481001
pos,POS-C002653,CC(C)(O)[C@@H](O)COc1c2ccoc2cc2oc(=O)ccc12,test,8,1,1,129233
pos,POS-C002666,CC(C)(O)[C@H]1CC[C@@](C)([C@H]2[C@@H](O)C[C@@]3(C)[C@@H]4C[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]23C)O1,test,5,1,1,420377
pos,POS-C002670,CC(C)(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2C#N)c1,test,4,1,1,348563
pos,POS-C002676,CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1,test,5,1,1,292736
pos,POS-C002680,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)COc1c2ccoc2cc2oc(=O)ccc12,test,7,1,1,341595
pos,POS-C002683,CC(C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1Cc2cc3ccc(=O)oc3cc2O1,test,8,1,1,294296
pos,POS-C002690,CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1[C@@H]2CC3C[C@H]1CC(NS(C)(=O)=O)(C3)C2,test,5,1,1,543808
pos,POS-C002701,CC(C)/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccs1,test,5,1,1,62665
pos,POS-C002703,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1c(c2=O)C=CC=CO1,test,5,1,1,221135
pos,POS-C002704,CC(C)/C=C1\NC(=O)C(C(C)C)n2c1nc1ccccc1c2=O,test,8,1,1,530486
pos,POS-C002711,CC(C)=CC(=O)O[C@H]1Cc2cc3ccc(=O)oc3cc2OC1(C)C,test,8,1,1,254557
pos,POS-C002722,CC(C)=CCC/C(C)=C/COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1,test,5,1,1,354247
pos,POS-C002745,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)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,test,5,1,1,421450
pos,POS-C002750,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[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(C)(C)[C@@H]3[C@@H](O)C[C@]12C,test,5,1,1,416980
pos,POS-C002760,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[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(C)(C)[C@@H]3CC[C@]12C,test,8,1,1,423482
pos,POS-C002762,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[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@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)CC1[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)C3CC[C@]12C,test,8,1,1,426629
pos,POS-C002784,CC(C)=CCc1c(O)cc(-c2cc3ccc(O)cc3o2)cc1O,test,5,1,1,247776
pos,POS-C002794,CC(C)=CCc1c(O)ccc(C(=O)/C=C/c2ccc(O)cc2)c1O,test,5,1,1,283875
pos,POS-C002800,CC(C)=CCc1c2c(c(O)c3c1OC1Oc4cc(O)ccc4C1(O)C3=O)C=CC(C)(C)O2,test,5,1,1,376435
pos,POS-C002804,CC(C)=CCc1c2c(cc3ccc(=O)oc13)CC(C(C)(C)O)O2,test,5,1,1,480049
pos,POS-C002808,CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)ccc1O,test,8,1,1,377810
pos,POS-C002818,CC(C)=CCc1cc2c(cc1O)O[C@H](c1ccc(O)cc1)CC2=O,test,5,1,1,283880
pos,POS-C002823,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](CO)[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,test,8,1,1,500120
pos,POS-C002830,CC(C)C(=O)C1(C(C)CC(=O)O)CCC(C)C(=O)C1,test,5,1,1,114196
pos,POS-C002838,CC(C)C(=O)N1CCCN(C(=O)C2(S(C)(=O)=O)CCCC2)CC1,test,8,1,1,154919
pos,POS-C002844,CC(C)C(=O)N1CCCc2ccc(NC(=O)NCC3CCCO3)cc21,test,5,1,1,536469
pos,POS-C002845,CC(C)C(=O)N1CCCc2ccc(NC(=O)c3ccco3)cc21,test,8,1,1,217514
pos,POS-C002852,CC(C)C(=O)NC(=S)Nc1cccc(Cl)c1N1CCCCC1,test,8,1,1,147768
pos,POS-C002863,CC(C)C(=O)NCCS(=O)(=O)N1CCN(CCc2ccccc2)CC1,test,8,1,1,237403
pos,POS-C002867,CC(C)C(=O)Nc1cc(C(=O)N2CCN(C3CCS(=O)(=O)C3)CC2)ccn1,test,8,1,1,235441
pos,POS-C002873,CC(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)CCC2CCCCC2)cc1,test,5,1,1,491330
pos,POS-C002877,CC(C)C(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOC(c3ccccc3)C2)cc1,test,8,1,1,359627
pos,POS-C002888,CC(C)C(=O)Nc1ncc(Cc2cccc(Cl)c2Cl)s1,test,5,1,1,60251
pos,POS-C002893,CC(C)C(=O)OC[C@H]1O[C@@H](n2ccc(NO)nc2=O)[C@H](O)[C@@H]1O,test,13,1,1,452591
pos,POS-C002894,CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1,test,32,1,1,389516
pos,POS-C002896,CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)/C=C/C=C/C(O)C(C)O,test,8,1,1,493418
pos,POS-C002901,CC(C)C(C(=O)NC1CCC(O)CC1)N1CCCC1=O,test,5,1,1,114696
pos,POS-C002915,CC(C)C(C)CC(=O)NS(=O)(=O)c1ccc2c(c1)OCO2,test,5,1,1,74843
pos,POS-C002919,CC(C)C(Cn1ccnn1)NC(=O)Cc1cccc2ccccc12,test,8,1,1,259700
pos,POS-C002922,CC(C)C(N)(C(=O)O)c1ccccc1,test,5,1,1,16870
pos,POS-C002930,CC(C)C(NC(=O)Nc1ccccc1)C(=O)O,test,5,1,1,29367
pos,POS-C002933,CC(C)C(NC(=O)c1cc2ccccc2cc1O)C(=O)O,test,5,1,1,132753
pos,POS-C002934,CC(C)C(NC(=O)c1ccc(C(=O)O)cn1)c1nc2ccccc2[nH]1,test,8,1,1,529266
pos,POS-C002940,CC(C)C(NC(=O)c1ccccc1-n1cnnn1)c1nc2ccccc2n1C(C)C,test,7,1,1,340212
pos,POS-C002947,CC(C)C(Nc1nc2c(cnn2C)c(=O)[nH]1)c1ccc(Cl)cc1F,test,7,1,1,129453
pos,POS-C002960,CC(C)C1=CC(=O)[C@@](C)([C@H]2[C@H](O)C[C@@]3(C)[C@@H]4CC=C5[C@@H](CC[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)C5(C)C)[C@]4(C)C(=O)C[C@]23C)O1,test,8,1,1,420125
pos,POS-C002962,CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C,test,5,1,1,260891
pos,POS-C002973,CC(C)C1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCOCC2)CC1,test,5,1,1,382683
pos,POS-C002984,CC(C)C1CN(C(=O)C2CCN(c3ccc(C#N)cn3)CC2)CCCO1,test,8,1,1,299248
pos,POS-C002985,CC(C)C1CN(C(=O)NCCC2(O)CCOCC2)CCO1,test,5,1,1,115196
pos,POS-C002989,CC(C)C1CN(C)CCN1C(=O)c1cnnn1C,test,8,1,1,33100
pos,POS-C002991,CC(C)C1CN(c2nc(-c3ccccn3)nc3c2CCC3)CCO1,test,6,1,1,264700
pos,POS-C002992,CC(C)C1NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(Cc4ccccc4)NC32)NC1=O,test,8,1,1,378971
pos,POS-C003006,CC(C)CC(=O)Nc1ccc(NC(=O)c2cc3ccccc3o2)cc1,test,8,1,1,538461
pos,POS-C003036,CC(C)CC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F,test,8,1,1,141753
pos,POS-C003037,CC(C)CC(C)n1nccc1NC(=O)N1CC(C)C1,test,8,1,1,79231
pos,POS-C003045,CC(C)CC(NC(=O)Cc1ccc(-c2ccccc2)cc1)c1nc(-c2ncn[nH]2)no1,test,5,1,1,354065
pos,POS-C003068,CC(C)CC1NC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)CCCNC1=O,test,5,1,1,273069
pos,POS-C003075,CC(C)CCC(=O)Nc1ccccc1-c1nc(-c2ccncc2)no1,test,5,1,1,253959
pos,POS-C003083,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,test,6,1,1,423265
pos,POS-C003085,CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,test,7,1,1,495484
pos,POS-C003090,CC(C)CCN(C)C(=O)c1nc(S(N)(=O)=O)c2ccccn12,test,5,1,1,75917
pos,POS-C003097,CC(C)CCNC(=O)C1CCn2c(n[nH]c2=O)C1,test,8,1,1,32573
pos,POS-C003101,CC(C)CCNC(=O)c1ccc2c(c1)nc(Nc1n[nH]c3ccc(-c4ccccc4OC(F)(F)F)cc13)n2C1CCC(O)CC1,test,15,1,1,412514
pos,POS-C003103,CC(C)CCNC(C(=O)O)c1c[nH]c2ccccc12,test,5,1,1,105704
pos,POS-C003106,CC(C)CCOc1ccc(C(=O)NCc2cccs2)cc1,test,5,1,1,185367
pos,POS-C003109,CC(C)CCSc1nc(N)c2c3c(sc2n1)CC(C)CC3,test,8,1,1,151253
pos,POS-C003110,CC(C)CCSc1nc(N)c2c3c(sc2n1)COC(C)(C)C3,test,5,1,1,151248
pos,POS-C003115,CC(C)CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2c1c(=O)n(C)c(=O)n2C,test,8,1,1,326825
pos,POS-C003123,CC(C)CCn1cnc2ccc(NC(=O)Cc3ccc4c(c3)OCCCO4)cc2c1=O,test,8,1,1,368133
pos,POS-C003135,CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(N)cc1,test,32,1,1,552696
pos,POS-C003137,CC(C)CN1C(=O)C2(CCCNC2)N=C1NC(=O)OC(C)(C)C,test,10,1,1,154992
pos,POS-C003138,CC(C)CN1C(=O)CC(N2CCN(c3ccc(F)cc3)CC2)C1=O,test,8,1,1,230413
pos,POS-C003139,CC(C)CN1C(=O)CCc2cc(NC(=O)CN3C(=O)c4ccccc4C3=O)ccc21,test,8,1,1,352410
pos,POS-C003147,CC(C)CN1CC(C(=O)Nc2nnc(-c3cccnc3)s2)CC1=O,test,16,1,2,140162
pos,POS-C003151,CC(C)CN1CCC(C(=O)O)CC1,test,8,1,1,6022
pos,POS-C003152,CC(C)CN1CCCC(C(=O)NCC(Nc2ncnn3cccc23)C2CC2)C1,test,8,1,1,544092
pos,POS-C003160,CC(C)CN1CCN(C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)CC1,test,7,1,1,197216
pos,POS-C003171,CC(C)CNC(=O)/C=C/C=C/Cc1cccs1,test,8,1,1,75001
pos,POS-C003172,CC(C)CNC(=O)/C=C/C=C/c1ccc2c(c1)OCO2,test,8,1,1,140690
pos,POS-C003177,CC(C)CNC(=O)CN1CCN(Cc2ccc(F)cc2)C1=O,test,8,1,1,148010
pos,POS-C003188,CC(C)CNC(=S)NNC(=O)c1ccc(Br)o1,test,5,1,1,4226
pos,POS-C003197,CC(C)COC(C)c1noc(CN(C)C(=O)C2C(C)(C)C2(C)C)n1,test,8,1,1,237978
pos,POS-C003198,CC(C)COC1CCN(C(=O)c2ccccc2-n2ccnn2)CC1,test,8,1,1,476376
pos,POS-C003200,CC(C)COc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1,test,8,1,1,379823
pos,POS-C003202,CC(C)COc1ccc(C(=O)N(Cc2ccccc2)c2ccccn2)cc1,test,8,1,1,353400
pos,POS-C003203,CC(C)COc1ccc(C(=O)NC(=S)NCc2cccnc2)cc1,test,8,1,1,220940
pos,POS-C003204,CC(C)COc1ccc(C(=O)Nc2cccc3ncccc23)cc1,test,8,1,1,282311
pos,POS-C003207,CC(C)COc1ccccc1N,test,5,1,1,447094
pos,POS-C003208,CC(C)CS(=O)(=O)C1CCCN(C(=O)c2cc3ccccc3o2)C1,test,5,1,1,475999
pos,POS-C003211,CC(C)CS(=O)(=O)C1CN(C(=O)CNC(=O)c2ccccc2)C1,test,5,1,1,464060
pos,POS-C003225,CC(C)C[C@@H](N)C(=O)O,test,4,1,1,429040
pos,POS-C003226,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,test,13,1,1,555502
pos,POS-C003235,CC(C)C[C@H](CO)Nc1nc(S[C@@H](C)c2ccccc2)nc2nc(N)sc12,test,8,1,1,267839
pos,POS-C003250,CC(C)C[C@H](NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,test,8,1,1,180141
pos,POS-C003256,CC(C)C[C@H](NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O,test,8,1,1,482834
pos,POS-C003257,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,test,2,1,1,426713
pos,POS-C003261,CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,test,8,1,1,488819
pos,POS-C003265,CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O,test,4,1,1,419064
pos,POS-C003291,CC(C)Cc1cc(-c2nnc3sc(-c4ccncc4)nn23)n[nH]1,test,7,1,1,513215
pos,POS-C003308,CC(C)Cc1nc2ccc(NC(=O)C(C)n3cccc3)cc2[nH]1,test,8,1,1,475581
pos,POS-C003322,CC(C)Cn1c(-c2ccc(F)cc2)nc2c(c(=O)c3ccccc3n2C)c1=O,test,8,1,1,331237
pos,POS-C003340,CC(C)Cn1cc(NC(=O)c2ncn3ccccc23)cn1,test,8,1,1,97270
pos,POS-C003342,CC(C)Cn1ccc2c(OCC(=O)Nc3ccn[nH]3)cccc21,test,5,1,1,181177
pos,POS-C003343,CC(C)Cn1cccc(-c2nc(Cn3ccccc3=O)no2)c1=O,test,8,1,1,172461
pos,POS-C003352,CC(C)Cn1ncc(Nc2ncnc3[nH]ccc23)c1C1CC1,test,8,1,1,144282
pos,POS-C003357,CC(C)Cn1ncnc1CN1CCOc2ccccc2C1C(=O)O,test,8,1,1,188553
pos,POS-C003362,CC(C)N(C(=O)CSc1nc(=O)n2ccccc2n1)C(C)C,test,13,1,1,106371
pos,POS-C003381,CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cc(Br)c3c(N)ncnc32)[C@H](O)[C@@H]1O,test,5,1,1,401005
pos,POS-C003385,CC(C)N(CC[C@H](c1ccccc1)c1cc(CO)ccc1O)C(C)C,test,16,1,1,491213
pos,POS-C003387,CC(C)N(Cc1ccccn1)C(=O)c1cccc(Cn2ccnc2)c1,test,8,1,1,539358
pos,POS-C003393,CC(C)N1C(=O)CC[C@H]1C(=O)NC1(c2c(F)cccc2F)COC1,test,8,1,1,178892
pos,POS-C003418,CC(C)N1CCN(C2CCN(C(=O)NC3CCc4ncnn4C3)CC2)CC1,test,8,1,1,273109
pos,POS-C003427,CC(C)N1CCN(CCCN2CCN(Cc3nc(-c4cccs4)no3)CC2)CC1,test,5,1,1,327234
pos,POS-C003431,CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1,test,4,1,1,388791
pos,POS-C003434,CC(C)N1Cc2cc(C(=O)O)sc2C1,test,8,1,1,3795
pos,POS-C003444,CC(C)NC(=O)CN1CCC(O)(CN2CCCCC2)CC1,test,8,1,1,155353
pos,POS-C003445,CC(C)NC(=O)CN1CCN(C(=O)c2cn(C)cn2)CC1,test,8,1,1,455625
pos,POS-C003450,CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1,test,10,1,1,384281
pos,POS-C003454,CC(C)NC(=O)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,test,8,1,1,533868
pos,POS-C003456,CC(C)NC(=O)N1CCCC1c1nc(-c2ccc(F)cc2F)no1,test,8,1,1,133881
pos,POS-C003458,CC(C)NC(=O)N1CC[C@H](N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1,test,7,1,1,492385
pos,POS-C003465,CC(C)NC(=O)Nc1cccc(C(=O)O)c1,test,8,1,1,15746
pos,POS-C003471,CC(C)NC(=O)c1ccc(COCC(F)(F)C(F)F)cc1,test,8,1,1,68374
pos,POS-C003476,CC(C)NC(=O)c1ccccc1OCC1CCN(C(=O)C2CC2)CC1,test,5,1,1,298867
pos,POS-C003480,CC(C)NC(=O)c1nnn(-c2ccccc2)c1-c1cccnc1,test,8,1,1,523338
pos,POS-C003494,CC(C)NCCN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1Cl,test,9,1,1,77681
pos,POS-C003496,CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1,test,16,1,1,511427
pos,POS-C003502,CC(C)NS(=O)(=O)c1ccc(C(=O)N2CCC(C)C(O)C2)cc1,test,5,1,1,464529
pos,POS-C003504,CC(C)NS(=O)(=O)c1ccc(NC(=O)NC2CCCCC2)cc1,test,8,1,1,465006
pos,POS-C003513,CC(C)Nc1nc(-c2ccc(Br)cc2)nc2ccccc12,test,7,1,1,163136
pos,POS-C003516,CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O,test,16,1,1,101901
pos,POS-C003517,CC(C)Nc1ncnc2cc(-c3ccc(Cl)cc3)sc12,test,7,1,1,87049
pos,POS-C003523,CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O,test,10,1,1,389131
pos,POS-C003534,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,test,16,1,1,344118
pos,POS-C003558,CC(C)Oc1cc(Nc2nc(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)[nH]n1,test,5,1,1,173910
pos,POS-C003572,CC(C)Oc1ccc(C(=O)N2CCC(n3cc(C4CC4)nn3)C2)cc1,test,8,1,1,265349
pos,POS-C003582,CC(C)Oc1ccc(C(=O)NCC2(O)Cc3ccccc3C2)cc1,test,5,1,1,291165
pos,POS-C003587,CC(C)Oc1ccc(C(=O)NCc2cn(-c3ccsc3)nn2)cc1,test,8,1,1,172366
pos,POS-C003597,CC(C)Oc1ccc(C(C)NC(=O)c2cn[nH]c2)cc1,test,5,1,1,102648
pos,POS-C003598,CC(C)Oc1ccc(CNC(=O)C2CCc3nc[nH]c3C2)cn1,test,13,1,2,187857
pos,POS-C003614,CC(C)Oc1cccc(CNC(=O)CNC2CCNC23CCC3)c1,test,8,1,1,271808
pos,POS-C003621,CC(C)Oc1cncc(C(=O)NC2(C)CCCOC2)c1,test,8,1,1,110258
pos,POS-C003622,CC(C)Oc1cncc(C(=O)O)c1,test,8,1,1,440591
pos,POS-C003625,CC(C)Oc1ncccc1C(=O)Nc1ccc2c(c1)CC(=O)N2,test,5,1,1,167651
pos,POS-C003629,CC(C)S(=O)(=O)CC(=O)N1CC(C)(C)O[C@@]2(C[C@@H]3CC[C@H]2C3)C1,test,8,1,1,197649
pos,POS-C003633,CC(C)S(=O)(=O)NC(=O)c1ccc2c(c1)C(C)(C)CO2,test,5,1,1,74776
pos,POS-C003654,CC(C)Sc1ccc2nnc(CCNC(=O)c3ccccc3)n2n1,test,8,1,1,177673
pos,POS-C003656,CC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)Cc3ccc(F)cc3)c2n1,test,7,1,1,341970
pos,POS-C003679,CC(C)[C@@H]1CN2C(=N[C@@H]1c1ccccc1)Sc1ccccc12,test,15,1,1,253432
pos,POS-C003686,CC(C)[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](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC1=O,test,3,1,1,426369
pos,POS-C003697,CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O,test,8,1,1,455207
pos,POS-C003705,CC(C)[C@H](NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,test,8,1,1,490435
pos,POS-C003706,CC(C)[C@H](NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,test,8,1,1,337678
pos,POS-C003708,CC(C)[C@H](NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O,test,5,1,1,151024
pos,POS-C003712,CC(C)[C@H](NC(=O)N1CCc2c(ncn(C)c2=O)C1)C(F)(F)F,test,8,1,1,454926
pos,POS-C003713,CC(C)[C@H](NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O,test,5,1,1,145462
pos,POS-C003732,CC(C)[C@H]1COC(C(C)(C)C2=N[C@@H](C(C)C)CO2)=N1,test,8,1,1,515265
pos,POS-C003742,CC(C)[Si](OC1CCCC(=O)c2cccnc21)(C(C)C)C(C)C,test,5,1,1,272829
pos,POS-C003748,CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O,test,24,1,1,498673
pos,POS-C003753,CC(C)c1c(C(=O)O)nnn1-c1ccc(F)cc1F,test,8,1,1,22431
pos,POS-C003763,CC(C)c1cc(-c2nnc3sc(-c4ccccc4Cl)nn23)n[nH]1,test,8,1,1,456147
pos,POS-C003764,CC(C)c1cc(/C=C(\C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O,test,8,1,1,379805
pos,POS-C003765,CC(C)c1cc(=O)n2c(n1)SCC2CC(=O)NCC1CCCO1,test,8,1,1,150940
pos,POS-C003783,CC(C)c1cc(C(=O)NCCn2cccc2)c2ccccc2n1,test,7,1,1,255723
pos,POS-C003798,CC(C)c1cc(N2CCCC2c2cccnc2)ncn1,test,7,1,1,143182
pos,POS-C003801,CC(C)c1cc(NC(=O)C(=O)Nc2cc(C3CCCOC3)nn2C)no1,test,5,1,1,191581
pos,POS-C003806,CC(C)c1cc(NC(=O)N[C@@H]2C[C@H]3CC[C@@H]2O3)no1,test,5,1,1,50203
pos,POS-C003809,CC(C)c1cc(NS(=O)(=O)c2cccc3c2OCCC3)no1,test,8,1,1,99586
pos,POS-C003819,CC(C)c1ccc(-c2cn3nc(N4CCC(CN5CCN(C)CC5)CC4)sc3n2)cc1,test,4,1,1,372154
pos,POS-C003820,CC(C)c1ccc(-c2csc(NC(=O)C3C4CCC(C4)C3C(=O)O)n2)cc1,test,8,1,1,317699
pos,POS-C003836,CC(C)c1ccc(C(=O)NC(Cc2ccccc2)c2nnc(N3CCSCC3)o2)cc1,test,8,1,1,368939
pos,POS-C003839,CC(C)c1ccc(C(=O)N[C@@H]2CCCC[C@H]2O)c(O)c1,test,8,1,1,151929
pos,POS-C003855,CC(C)c1ccc(NC(=O)C2CC(=O)N(c3cccc(NC(=O)C4CCC4)c3)C2)cc1,test,5,1,1,379551
pos,POS-C003862,CC(C)c1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)cc1,test,6,1,1,337056
pos,POS-C003883,CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1,test,5,1,1,552497
pos,POS-C003887,CC(C)c1cccc(=O)cc1,test,8,1,1,2978
pos,POS-C003912,CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC(CO)CO,test,5,1,1,353109
pos,POS-C003917,CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12,test,5,1,1,546515
pos,POS-C003924,CC(C)c1csc(NC(=O)c2ccc(S(=O)(=O)N(C)Cc3ccccc3)cc2)n1,test,8,1,1,315840
pos,POS-C003946,CC(C)c1nc(N2CCCC3(C2)NC(=O)NC3=O)cc(C(C)(C)C)n1,test,5,1,1,236324
pos,POS-C003947,CC(C)c1nc(N2CCN(C(=O)C3CCOC3)CC2)[nH]c(=O)c1F,test,8,1,1,150282
pos,POS-C003950,CC(C)c1nc(N2CCN(c3ncncc3F)CC2)[nH]c(=O)c1F,test,8,1,1,458650
pos,POS-C003951,CC(C)c1nc(NC(=O)Cn2cnc3ccccc3c2=O)n[nH]1,test,8,1,1,457989
pos,POS-C003954,CC(C)c1nc(S(=O)(=O)N2CCC(COc3cc4c(nn3)CCC4)CC2)cn1C,test,5,1,1,300524
pos,POS-C003957,CC(C)c1nc(S(=O)(=O)NCC(c2ccco2)n2cccn2)cn1C,test,5,1,1,146841
pos,POS-C003958,CC(C)c1nc2c(NC(=O)CC3CCCCC3)cccn2n1,test,8,1,1,193210
pos,POS-C003961,CC(C)c1nc2c([nH]1)CC(C(=O)O)CC2,test,8,1,1,448312
pos,POS-C003972,CC(C)c1nc2ccccc2n1C1CN(c2cc(=O)n(C)cn2)C1,test,8,1,1,222090
pos,POS-C003984,CC(C)c1nccc(NC2CCN(C(=O)CCc3ccccc3)C2)n1,test,8,1,1,540127
pos,POS-C004002,CC(C)c1nnc(C2CCN(C(=O)c3ccsc3)CC2)o1,test,8,1,1,103046
pos,POS-C004015,CC(C)c1nnc(NC(=O)c2nc(S(C)(=O)=O)ncc2Br)s1,test,10,1,1,12403
pos,POS-C004022,CC(C)c1nnc2n1CCN(C(=O)COc1cccc(Cl)c1)C2,test,5,1,1,137052
pos,POS-C004049,CC(C)c1noc(CN2CCN(c3cc(C4CCC4)ncn3)CC2)n1,test,8,1,1,531850
pos,POS-C004051,CC(C)c1noc(CN2CCN(c3nc(C4CC4)cc(=O)[nH]3)CC2)n1,test,8,1,1,193638
pos,POS-C004053,CC(C)c1noc(CNc2ccccc2-n2cccn2)n1,test,8,1,1,97254
pos,POS-C004054,CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1,test,8,1,1,547782
pos,POS-C004058,CC(C)c1oc(-c2ccccc2)nc1C(=O)O,test,8,1,1,40806
pos,POS-C004060,CC(C)c1oc2cc(O)ccc2c(=O)c1-c1nc2ccccc2n1C,test,6,1,1,277968
pos,POS-C004065,CC(C)c1ocnc1CN1CCN(c2nc(C(C)(C)C)nc3c2CCC3)CC1,test,8,1,1,546549
pos,POS-C004070,CC(C)c1sc(N)nc1C(=O)O,test,8,1,1,501120
pos,POS-C004077,CC(C)n1c(=O)cc(N[C@@H](C)c2ccccc2)[nH]c1=O,test,16,1,1,102731
pos,POS-C004083,CC(C)n1c(N2CC3CN(C(=O)c4cn(C)nc4C(F)F)CC3C2)nc2ccccc21,test,8,1,1,340580
pos,POS-C004096,CC(C)n1cc(C(=O)O)c2ccccc2c1=O,test,8,1,1,40763
pos,POS-C004102,CC(C)n1cc(NC(=O)c2cc(C3CCCCC3)[nH]n2)cn1,test,5,1,1,151288
pos,POS-C004110,CC(C)n1ccc(C(=O)NC(C(=O)O)c2ccccc2F)n1,test,5,1,1,92874
pos,POS-C004111,CC(C)n1ccc(C(=O)NC2CCCN(CC(F)(F)F)C2)n1,test,8,1,1,76522
pos,POS-C004123,CC(C)n1cccc1C(=O)N1CCN(c2ncccn2)CC1,test,8,1,1,146259
pos,POS-C004154,CC(C)n1cnc2cc(CNC(=O)c3ccc4c(c3)OCO4)ccc21,test,8,1,1,533681
pos,POS-C004156,CC(C)n1cnc2ccc(-c3noc(-c4cccs4)n3)cc21,test,8,1,1,121662
pos,POS-C004157,CC(C)n1cnnc1C1CCN(C(=O)c2cccs2)CC1,test,8,1,1,107075
pos,POS-C004162,CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21,test,6,1,1,128874
pos,POS-C004194,CC(C)n1ncnc1CNS(=O)(=O)c1ccc2c(c1)CCC2,test,8,1,1,106328
pos,POS-C004203,CC(C1CC1)n1cc(NC(=O)c2cc[nH]c2C2CC2)cn1,test,8,1,1,143255
pos,POS-C004214,CC(CC(=O)NCc1cccnc1-n1ccnc1)NC(=O)C1CCCCC1,test,8,1,1,298153
pos,POS-C004216,CC(CC(=O)Nc1ccccc1-c1nn[nH]n1)CC(C)(C)C,test,10,1,2,151364
pos,POS-C004229,CC(CC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(C)(O)CO,test,8,1,1,401388
pos,POS-C004233,CC(CCC(O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1CC[C@@]2(C)C3[C@@H](O)CC4C(C)(C)C=CC(=O)[C@@]45C[C@@]35CC[C@]12C,test,5,1,1,420258
pos,POS-C004248,CC(CCc1ccccc1)NC(=O)Nc1cn(C)c2ccccc12,test,5,1,1,289370
pos,POS-C004249,CC(CCc1ccccc1)NC(=O)c1ccc(Br)o1,test,8,1,1,91844
pos,POS-C004250,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,test,16,1,1,535955
pos,POS-C004259,CC(CN(C)Cc1ccccc1)OC(=O)c1cc2ccccc2o1,test,8,1,1,285730
pos,POS-C004265,CC(CN1CCCC1)OC(=O)C(c1ccccc1)c1ccccc1,test,8,1,1,543004
pos,POS-C004266,CC(CN1CCCC1)OC(=O)c1ccc(Br)cc1,test,5,1,1,70662
pos,POS-C004267,CC(CN1CCCC1)OC(=O)c1ccc(Cl)cc1Cl,test,5,1,1,68021
pos,POS-C004268,CC(CN1CCCC1=O)NC(=O)NCc1ccc(S(C)(=O)=O)cc1,test,5,1,1,151093
pos,POS-C004273,CC(CN1CCCCC1)OC(=O)c1ccccc1Br,test,8,1,1,105089
pos,POS-C004275,CC(CN1CCN(C)CC1)OC(=O)c1cccc(Br)c1,test,8,1,1,459898
pos,POS-C004280,CC(CN1CCOCC1)OC(=O)c1ccc(C(C)(C)C)cc1,test,13,1,1,236481
pos,POS-C004289,CC(CNC(=O)c1ccc2[nH]c(=O)n(C)c2c1)Cc1cccs1,test,5,1,1,523946
pos,POS-C004302,CC(CNCC1(c2ccc3c(c2)OCO3)CCOCC1)c1ccccc1,test,8,1,1,546186
pos,POS-C004303,CC(CNCc1ccc(-c2ccccc2)cc1)Oc1ccccn1,test,5,1,1,312939
pos,POS-C004308,CC(CO)(CO)Cn1cnc2c(N3CCCC(c4ccn[nH]4)C3)ncnc21,test,6,1,1,234181
pos,POS-C004311,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,test,5,1,1,343741
pos,POS-C004325,CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(OC(=O)c2ccc(O)cc2)c1,test,3,1,1,377874
pos,POS-C004331,CC(Cc1cccc(Cl)c1)C(=O)N1CCc2nn(C)c(=O)cc2C1,test,5,1,1,216058
pos,POS-C004345,CC(Cc1cnc[nH]1)C(=O)O,test,8,1,1,557812
pos,POS-C004351,CC(Cc1nc(-c2ccccc2)no1)NC(=O)c1cccc(C#N)c1,test,5,1,1,241997
pos,POS-C004353,CC(Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,test,5,1,1,512018
pos,POS-C004364,CC(Cn1ncc2ccccc2c1=O)NC(=O)NC1CC2CCC1C2,test,8,1,1,265157
pos,POS-C004367,CC(F)(F)c1ccc(Cn2cc(CCNC(=O)C34CCC(C(=O)O)(CC3)CC4)nn2)nc1,test,8,1,1,341875
pos,POS-C004371,CC(N)(C(=O)O)c1ccc(Cl)cc1,test,5,1,1,439329
pos,POS-C004372,CC(N)(C(=O)O)c1cccc(C(F)(F)F)c1,test,8,1,1,116
pos,POS-C004384,CC(N)CC(=O)Nc1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1,test,5,1,1,129342
pos,POS-C004393,CC(NC(=O)C(C)(c1ccccc1)c1ccccc1)c1ccccc1,test,8,1,1,492165
pos,POS-C004397,CC(NC(=O)C(N)CC(O)C(=O)O)C(O)C12CC1CC=CC2=O,test,8,1,1,110824
pos,POS-C004404,CC(NC(=O)C1(S(C)(=O)=O)CCC1)c1cccnc1,test,8,1,1,48927
pos,POS-C004416,CC(NC(=O)C1CCCCC1)C(=O)NCc1nc(C2CC2)no1,test,5,1,1,464707
pos,POS-C004419,CC(NC(=O)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1)c1ccccc1,test,5,1,1,355486
pos,POS-C004424,CC(NC(=O)C1CCNc2c1nnn2C)c1ccc(F)cc1,test,5,1,1,458692
pos,POS-C004425,CC(NC(=O)C1CCOCC1)C(=O)O,test,10,1,1,443128
pos,POS-C004438,CC(NC(=O)CCC1COc2ccccc2O1)c1ccccc1,test,8,1,1,534584
pos,POS-C004451,CC(NC(=O)CSc1nc(N)cc(N)n1)c1ccccc1,test,8,1,1,454633
pos,POS-C004452,CC(NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C)c1ccccc1,test,5,1,1,306178
pos,POS-C004458,CC(NC(=O)Cn1cc(CO)nn1)c1ccc(Cl)cc1Cl,test,5,1,1,41152
pos,POS-C004466,CC(NC(=O)N1CCC2(CC1)NC(=O)N(C)C2=O)c1cccc(F)c1F,test,5,1,1,178980
pos,POS-C004468,CC(NC(=O)N1CCCC1)c1ccc(-n2ccnc2)cc1,test,8,1,1,143282
pos,POS-C004474,CC(NC(=O)N1CCn2c(Cc3ccccc3Cl)nnc2C1)c1ccccc1,test,8,1,1,312424
pos,POS-C004477,CC(NC(=O)N1Cc2ccccc2CC1C)c1csnn1,test,5,1,1,101138
pos,POS-C004506,CC(NC(=O)c1ccc(-n2cccn2)cc1)C(C)C(=O)O,test,5,1,1,96578
pos,POS-C004537,CC(NC(=O)c1cn2ccccc2n1)c1cc(F)ccc1N1CCN(C)CC1,test,8,1,1,317298
pos,POS-C004538,CC(NC(=O)c1cn[nH]c1-c1ccc(Cl)cc1)c1cccc(NS(C)(=O)=O)c1,test,8,1,1,248383
pos,POS-C004545,CC(NC(=O)c1nnn(-c2ccccc2Cl)c1-c1ccccn1)c1cccnc1,test,8,1,1,304026
pos,POS-C004556,CC(NCCC(C)(C)O)c1ccc(S(=O)(=O)N(C)C)cc1,test,8,1,1,114718
pos,POS-C004557,CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,test,17,1,1,492425
pos,POS-C004558,CC(NCCCC1(C#N)CCOCC1)c1ccc(-n2cncn2)cc1,test,5,1,1,267529
pos,POS-C004578,CC(Nc1nc(N2CCOCC2)c2cnn(-c3ccc(F)cc3)c2n1)c1ccccc1,test,5,1,1,352289
pos,POS-C004581,CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1,test,8,1,1,241003
pos,POS-C004588,CC(O)(CCc1ccccc1)C(=O)N1CCCc2[nH]ncc21,test,5,1,1,183029
pos,POS-C004590,CC(O)(CCc1ccccc1)C(=O)NCc1nc(-c2ccccn2)n[nH]1,test,5,1,1,257194
pos,POS-C004593,CC(O)(CCc1ccccc1)CNC(=O)Nc1cccs1,test,8,1,1,142334
pos,POS-C004610,CC(O)(CNC(=O)c1cc(-c2ccccc2)on1)Cc1ccco1,test,5,1,1,211003
pos,POS-C004614,CC(O)(CNC(=O)c1ccccc1C(F)(F)F)Cc1ccco1,test,8,1,1,126354
pos,POS-C004619,CC(O)(CO)CCC(O)C(C)(O)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C,test,5,1,1,397207
pos,POS-C004620,CC(O)(CO)CNC(=O)C1CCCN(C(=O)C2CC2)C1,test,5,1,1,79116
pos,POS-C004627,CC(O)C(=O)N1CCN(C(=O)C2(c3ccc(F)cc3)CCCCC2)CC1,test,5,1,1,297673
pos,POS-C004628,CC(O)C(=O)N1CCN(C(=O)c2cn(Cc3cccs3)nn2)CC1,test,5,1,1,104146
pos,POS-C004631,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,8,1,1,499225
pos,POS-C004640,CC(O)C(O)(C(=O)OCc1cc(O)ccc1NC(=O)CCC(N)C(=O)O)C(C)O,test,16,1,1,235125
pos,POS-C004641,CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,test,8,1,1,526370
pos,POS-C004647,CC(O)CC1CCCN1C(=O)c1sccc1S(=O)(=O)N1CCOCC1,test,8,1,1,152660
pos,POS-C004655,CC(O)CNC(=O)Cn1cc(-c2ccccc2)nn1,test,5,1,1,45894
pos,POS-C004663,CC(O)c1cc(Cl)ccc1Sc1ccccc1CN1CCN(C)CC1,test,5,1,1,484118
pos,POS-C004670,CC(O)c1cccc(N2CCC(C(=O)N3CCCCC3)CC2)n1,test,8,1,1,235780
pos,POS-C004672,CC(O)c1ncc(C(=O)NC2(C)CCOCC2)s1,test,5,1,1,31354
pos,POS-C004682,CC(OCC1CC1)C(=O)Nc1ncnn1-c1ncccn1,test,8,1,1,451993
pos,POS-C004688,CC(Oc1ccc(-c2cnc3ccccc3n2)cc1)C(=O)N1CCN(c2ncccn2)CC1,test,5,1,1,376086
pos,POS-C004690,CC(Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1nccs1,test,5,1,1,142379
pos,POS-C004695,CC(Oc1ccc(Cl)cc1Cl)C(=O)NC1CCCCC1C,test,5,1,1,144751
pos,POS-C004704,CC(Oc1ccc2c(c1)OCO2)C(=O)N1CC(N2CC3CCCC3C2)C1,test,8,1,1,296688
pos,POS-C004706,CC(Oc1ccc2c(c1)OCO2)C(=O)NCCOc1ccccc1,test,8,1,1,215860
pos,POS-C004709,CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,5,1,1,391672
pos,POS-C004713,CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc2c(c1)Sc1ncccc1C(=O)N2C,test,8,1,1,328954
pos,POS-C004717,CC(Oc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1,test,8,1,1,352965
pos,POS-C004720,CC(Oc1ccccc1)C(=O)N1CC(Cn2cc(Cl)cn2)C1,test,5,1,1,133300
pos,POS-C004722,CC(Oc1ccccc1)C(=O)N1CC2(CC(c3ccccc3)C2)C1,test,8,1,1,316466
pos,POS-C004723,CC(Oc1ccccc1)C(=O)N1CCC(CC(=O)O)CC1,test,8,1,1,147365
pos,POS-C004725,CC(Oc1ccccc1)C(=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1,test,4,1,1,286276
pos,POS-C004726,CC(Oc1ccccc1)C(=O)N1CCC(c2ccsc2)CC1,test,8,1,1,222721
pos,POS-C004733,CC(Oc1ccccc1)C(=O)NC1CCN(Cc2ccccc2)CC1,test,8,1,1,488117
pos,POS-C004734,CC(Oc1ccccc1)C(=O)NCC(c1ccsc1)c1ccco1,test,8,1,1,250796
pos,POS-C004738,CC(Oc1ccccc1)C(=O)NCCc1ccc(-c2ccoc2)s1,test,5,1,1,250752
pos,POS-C004750,CC(Oc1ccccc1)C(=O)NCc1nccnc1-c1ccsc1,test,8,1,1,207298
pos,POS-C004752,CC(Oc1ccccc1)C(=O)Nc1cccc(-c2cnc3n2CCC3)c1,test,8,1,1,311089
pos,POS-C004760,CC(Oc1ccccc1C(F)(F)F)C(=O)N1CCC(NC(=O)C2CC2)CC1,test,8,1,1,480138
pos,POS-C004761,CC(Oc1ccccc1Cl)C(=O)N1CCC(c2ccnn2C)CC1,test,8,1,1,223342
pos,POS-C004762,CC(Oc1ccccc1Cl)C(=O)NCCc1ccccc1,test,8,1,1,467736
pos,POS-C004763,CC(Oc1ccccc1Cl)C(=O)Nc1ccc2c(c1)CCC2,test,5,1,1,209060
pos,POS-C004766,CC(Oc1ccccc1F)C(=O)N1CC(N2CC3CCCC3C2)C1,test,8,1,1,266560
pos,POS-C004768,CC(Oc1ccccc1F)C(=O)NCc1cncc(-c2ccco2)c1,test,8,1,1,243464
pos,POS-C004774,CC(Sc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1,test,8,1,1,254880
pos,POS-C004776,CC(Sc1nc2c(N)ncnc2n1Cc1ccccc1)C(=O)O,test,8,1,1,91346
pos,POS-C004786,CC(c1ccc(F)c(F)c1)N(C)C(=O)c1cn(Cc2cccc(F)c2)nn1,test,5,1,1,532976
pos,POS-C004797,CC(c1ccccc1)N1CCC(Oc2ccncc2Br)C1,test,8,1,1,173734
pos,POS-C004800,CC(c1ccccc1)N1CCCC(C(=O)N2CCSCC2)C1,test,8,1,1,235141
pos,POS-C004810,CC(c1cccs1)N(C)C(=O)Cn1cnnn1,test,5,1,1,3631
pos,POS-C004821,CC/C(=C(/c1ccc(OCCNC/C=C/C(=O)N(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccccc1,test,8,1,1,409020
pos,POS-C004824,CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,test,32,1,1,386948
pos,POS-C004835,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,test,13,1,1,359041
pos,POS-C004836,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,test,5,1,1,387758
pos,POS-C004839,CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)NCCNC(=O)c1ccccc1O,test,5,1,1,409473
pos,POS-C004853,CC1(C(=O)NC2CCN(Cc3ccc(F)cc3)C2=O)CCCOC1,test,8,1,1,227065
pos,POS-C004857,CC1(C(=O)NCc2cccc(F)c2)CCCN(C(=O)CSc2ccccc2)C1,test,8,1,1,339078
pos,POS-C004867,CC1(C(=O)O)CCCN(C(=O)CCC(F)(F)F)C1,test,5,1,1,17255
pos,POS-C004868,CC1(C(=O)O)CCCN(C(=O)Cc2cnn3ccccc23)C1,test,5,1,1,138434
pos,POS-C004870,CC1(C(=O)O)CCCN(C(=O)c2ccccc2)C1,test,8,1,1,70032
pos,POS-C004877,CC1(C)C(/C=C/C=C/C=C/C=C2\N(CCCCS(=O)(=O)O)c3ccc4ccccc4c3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccc3ccccc3c21,test,10,1,1,556413
pos,POS-C004883,CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc12,test,8,1,1,56834
pos,POS-C004885,CC1(C)C(=O)NCCN1C(=O)C1CCCN(C(=O)CCOc2ccccc2)C1,test,8,1,1,325280
pos,POS-C004900,CC1(C)C2CCC1(CS(=O)(=O)NC1CCCCC1)C(=O)C2,test,5,1,1,154791
pos,POS-C004903,CC1(C)C2CN(C(=O)c3ccc(C(=O)O)cc3)CC21,test,8,1,1,97789
pos,POS-C004926,CC1(C)CC(=O)C2=C(C1)Nc1nc(-c3ccccc3)nn1C2c1cccc(O)c1,test,5,1,1,351177
pos,POS-C004931,CC1(C)CC(=O)C=C(NNC(=O)c2ccc(C(C)(C)C)cc2)C1,test,8,1,1,536164
pos,POS-C004933,CC1(C)CC(=O)CC(=NNC(=O)CCC(=O)Nc2ccccc2)C1,test,8,1,1,228449
pos,POS-C004948,CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1,test,8,1,1,536829
pos,POS-C004951,CC1(C)CC(NC(=O)CCc2cn[nH]c2)CC(C)(C)C1,test,8,1,1,154542
pos,POS-C004955,CC1(C)CC(NC(=O)N2CCC(Cn3ccnn3)CC2)c2ccc(F)cc2O1,test,5,1,1,296354
pos,POS-C004959,CC1(C)CC(NC(=O)NC2CCCOc3ccccc32)CC(C)(C)N1,test,8,1,1,301526
pos,POS-C004965,CC1(C)CC(NC(=O)Nc2ccc(C(N)=O)nc2)CCO1,test,5,1,1,75904
pos,POS-C004968,CC1(C)CC(NC(=O)Nc2nnc(C(C)(C)C)s2)CCO1,test,8,1,1,79340
pos,POS-C004975,CC1(C)CC(NCc2csc(-c3ccccn3)n2)CC(C)(C)N1,test,5,1,1,235479
pos,POS-C004979,CC1(C)CC(OC(=O)c2ccccc2)CC(C)(C)N1,test,8,1,1,151884
pos,POS-C004987,CC1(C)CC1C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1,test,8,1,1,227049
pos,POS-C004989,CC1(C)CC1C(=O)NCc1csc(-c2ccccc2)n1,test,8,1,1,135324
pos,POS-C004991,CC1(C)CC1C(=O)Nc1ncn(Cc2ccccc2)n1,test,8,1,1,99941
pos,POS-C004996,CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1,test,8,1,1,395619
pos,POS-C005010,CC1(C)CCC(N)(C(=O)O)c2ccccc21,test,8,1,1,452235
pos,POS-C005011,CC1(C)CCC(NC(=O)C2CC23CCOc2ccccc23)(C(N)=O)CC1,test,5,1,1,324017
pos,POS-C005021,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,5,1,1,499790
pos,POS-C005027,CC1(C)CCCN(C(=O)NCCC2(O)CCOCC2)CC1,test,8,1,1,155306
pos,POS-C005049,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,test,5,1,1,499785
pos,POS-C005055,CC1(C)CC[C@]2(C(=O)n3ccnc3)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,test,8,1,1,555090
pos,POS-C005057,CC1(C)CC[C@]2(C(=O)n3cnc(-c4cccnc4)c3)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,test,6,1,1,418870
pos,POS-C005062,CC1(C)CC[S+]([O-])c2ccc(C#Cc3ncc(C(=O)O)cn3)cc21,test,8,1,1,204271
pos,POS-C005067,CC1(C)CCc2cc(CC(=O)NCCn3cccc3)ccc2O1,test,13,1,2,263929
pos,POS-C005068,CC1(C)CCc2cc(CC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc2O1,test,8,1,1,367222
pos,POS-C005082,CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1,test,8,1,1,336529
pos,POS-C005083,CC1(C)CN(C(=O)c2ccc(OCC(=O)O)cc2)CCCO1,test,8,1,1,147568
pos,POS-C005091,CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1,test,5,1,1,544140
pos,POS-C005093,CC1(C)CNC(=O)CN1C(=O)c1cc(N2CCCC2=O)ccc1Cl,test,5,1,1,178564
pos,POS-C005094,CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21,test,10,1,1,336487
pos,POS-C005106,CC1(C)C[C@@H]1C(=O)N1CCOC(c2nn[nH]n2)C1,test,5,1,1,18084
pos,POS-C005114,CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1,test,5,1,1,388740
pos,POS-C005116,CC1(C)Cc2c(sc(NC(=O)N3CCCCC3)c2C#N)CO1,test,5,1,1,520136
pos,POS-C005122,CC1(C)Cc2cccc(OCc3ccc(C(=O)NCc4ccccn4)cc3)c2O1,test,8,1,1,365367
pos,POS-C005124,CC1(C)Cc2nc(Cn3cc(C4(O)CCOCC4)nn3)sc2C(C)(C)C1,test,8,1,1,481048
pos,POS-C005141,CC1(C)OCCC1CNC(=O)c1ccccc1CCC(=O)O,test,5,1,1,191914
pos,POS-C005142,CC1(C)OCCC1NC(=O)NCc1ccc(C(F)F)cc1,test,5,1,1,459444
pos,POS-C005153,CC1(C)O[C@H]2[C@H](CN(Cc3ccccc3)[C@@H]2CO[Si](C)(C)C(C)(C)C)O1,test,8,1,1,327408
pos,POS-C005156,CC1(C)Oc2cc3oc(=O)ccc3cc2CC1O,test,5,1,1,62468
pos,POS-C005166,CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)Nc1ncn[nH]1,test,13,1,1,91268
pos,POS-C005170,CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O,test,13,1,1,112466
pos,POS-C005171,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,test,8,1,1,385298
pos,POS-C005200,CC1(CCOC(=O)NCCCC[C@H](N)C(=O)O)N=N1,test,5,1,1,19138
pos,POS-C005201,CC1(CNC(=O)C2CCCOC2)CCN(C(=O)C2CCCOC2)C1,test,8,1,1,237698
pos,POS-C005205,CC1(CNC(=O)OC(C)(C)C)CCNCC1,test,8,1,1,450819
pos,POS-C005206,CC1(CNC(=O)[C@]23CCC[C@H]2NCC3)CC(F)(F)C1,test,8,1,1,77719
pos,POS-C005223,CC1(N2CCOCC2)CCN(S(=O)(=O)c2cccc(S(C)(=O)=O)c2)CC1,test,8,1,1,195741
pos,POS-C005224,CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1,test,8,1,1,489683
pos,POS-C005233,CC1(NC(=O)c2cnc(-c3ccccc3)s2)CCOCC1,test,8,1,1,134560
pos,POS-C005234,CC1(NC(=O)c2csc(-c3ccc(Br)s3)n2)CCOCC1,test,4,1,1,62653
pos,POS-C005247,CC1(O)CN(C(=O)c2cc3ccc(C(F)(F)F)cc3[nH]c2=O)C1,test,5,1,1,85681
pos,POS-C005269,CC12CC(CN3CCOC4(CCS(=O)(=Nc5ccccc5)CC4)C3)(CO1)C2,test,8,1,1,543907
pos,POS-C005276,CC12CCC(C(=O)N(c3ccccc3)c3ccccc3)(OC1=O)C2(C)C,test,5,1,1,490200
pos,POS-C005282,CC12CCC(C(=O)Nc3cccc4cccnc34)(CC1=O)C2(C)C,test,8,1,1,287048
pos,POS-C005296,CC1=C(C(=O)Nc2ccc3[nH]ncc3c2)C(c2ccc(F)cc2)NC(=O)N1,test,5,1,1,532789
pos,POS-C005301,CC1=C(C(=O)Nc2ccccc2)C(c2cn(C)nc2C)NC(=O)N1,test,8,1,1,177464
pos,POS-C005311,CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1,test,5,1,1,131503
pos,POS-C005320,CC1=C(C(=O)OC2CCCC2)C(c2cccc(I)c2)NC(=O)N1,test,8,1,1,523924
pos,POS-C005322,CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2=C(CC(C)(C)CC2=O)N1,test,8,1,1,379859
pos,POS-C005325,CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)NC(=O)N1,test,8,1,1,480177
pos,POS-C005331,CC1=C(C(=O)OCc2ccccc2)C(c2ccccn2)n2nnnc2N1,test,5,1,1,205087
pos,POS-C005337,CC1=C(C)C(=O)OC(C(C)C2CCC3C4CC=C5CC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(O)C(O)C6O)CC(O)C5(C)C4CCC23C)C1,test,5,1,1,419765
pos,POS-C005344,CC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CCC1=O,test,8,1,1,373229
pos,POS-C005357,CC1=C(c2cccc(O)c2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21,test,8,1,1,398408
pos,POS-C005363,CC1=C/C(=N/NC(=O)C(C)Nc2c(C)cccc2C)CC(C)(C)C1,test,10,1,1,299986
pos,POS-C005367,CC1=C2C(=O)[C@H]3[C@@H](CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,test,5,1,1,413451
pos,POS-C005369,CC1=C2CC3C(CCC3(C)O)C(C)(O)CC2OC1=O,test,8,1,1,111792
pos,POS-C005372,CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@@H]1C[C@H](C)CN[C@H]1[C@H]2C,test,7,1,1,552791
pos,POS-C005374,CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3CC[C@@]2(C)C=CC1=O,test,5,1,1,458911
pos,POS-C005394,CC1=CC(=O)CC2[C@@]1(C)CC[C@@H](C)[C@]2(C)CCC(C)CC(=O)O,test,5,1,1,301979
pos,POS-C005396,CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@@H]12,test,5,1,1,266365
pos,POS-C005413,CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,test,5,1,1,492048
pos,POS-C005420,CC1=C[C@@H]2[C@H]3[C@@H]4O[C@@](C)(CC[C@H]4O)[C@H]3CC(=O)[C@]23C(=O)N[C@@H](CC(C)C)[C@@H]3[C@@H]1C,test,5,1,1,549915
pos,POS-C005421,CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@]3(C1)NCCC[C@H]23,test,8,1,1,142163
pos,POS-C005422,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,8,1,1,413619
pos,POS-C005423,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,test,13,1,1,400118
pos,POS-C005435,CC1=NN(C(=O)c2ccccc2Cl)C(O)(c2ccc(Cl)cc2)C1,test,5,1,1,158573
pos,POS-C005449,CC1=NNC(=O)N(/N=C/c2cccnc2)C1,test,8,1,1,1599
pos,POS-C005451,CC1=NS(=O)(=O)NC(C)=C1CC(=O)Nc1cccc(O)c1,test,5,1,1,43685
pos,POS-C005457,CC1=Nn2c(nc3cc(-c4ccc(C)cc4)sc3c2=O)SC1,test,5,1,1,119477
pos,POS-C005463,CC1C(=O)NCCN1c1ccc(Br)cn1,test,5,1,1,2271
pos,POS-C005466,CC1C(C(=O)O)CCN1S(=O)(=O)c1ccc2c(c1)CC(C)(C)O2,test,5,1,1,520435
pos,POS-C005467,CC1C(Cc2ccccc2)CCN1C(=O)c1cc(F)c2[nH]c(=O)ccc2c1,test,5,1,1,332629
pos,POS-C005472,CC1C/C(=C\CC(CC(N)=O)CC(=O)O)C(=O)C(C)C1,test,5,1,1,113282
pos,POS-C005476,CC1CC(=O)C2=C(CCC3(O)C2C(=O)c2cccc(O)c2C3O)C1,test,8,1,1,254605
pos,POS-C005477,CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C4OC4C(=O)C3(C)C1C2,test,8,1,1,324949
pos,POS-C005478,CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C=CC(=O)C3(C)C1C2,test,8,1,1,324865
pos,POS-C005486,CC1CC(=O)c2cnc(N3CCN(c4ccc(F)cc4)CC3)nc2C1,test,5,1,1,255423
pos,POS-C005505,CC1CC(C)CN(C(=O)c2nn(C)cc2I)C1,test,8,1,1,450648
pos,POS-C005511,CC1CC(C)CN(S(=O)(=O)N2CCC(N3CCCCC3)CC2)C1,test,5,1,1,197891
pos,POS-C005515,CC1CC(C)CN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)C1,test,6,1,1,265956
pos,POS-C005530,CC1CC(NC(=O)c2ccnc(CN)c2)CCN1C,test,5,1,1,77960
pos,POS-C005534,CC1CC(Nc2nc(-c3ccccc3)ns2)CN1C1CC1,test,8,1,1,144206
pos,POS-C005535,CC1CC(Nc2ncc3c(n2)SCC(=O)N3)CCC1O,test,8,1,1,49328
pos,POS-C005559,CC1CCC(N)(C(=O)O)CC1,test,5,1,1,501999
pos,POS-C005560,CC1CCC(N2C(=O)c3ccccc3C2(O)c2ccccc2)CC1,test,8,1,1,316479
pos,POS-C005561,CC1CCC(N2CC(C(=O)Nc3cn[nH]c3-c3ccccc3)CC2=O)CC1,test,8,1,1,543212
pos,POS-C005564,CC1CCC(NC(=O)C2CC(=O)N(c3ccc(Cl)cc3)C2)CC1,test,5,1,1,226790
pos,POS-C005566,CC1CCC(NC(=O)C2CCN(S(=O)(=O)c3cc(C(=O)N(C)C)cs3)CC2)CC1,test,5,1,1,301695
pos,POS-C005572,CC1CCC(c2ccccc2)N(C(=O)c2cccc(-n3cncn3)n2)C1,test,5,1,1,285220
pos,POS-C005573,CC1CCC(n2cnc(C[C@H](CCCN)C(=O)O)c2)CC1,test,5,1,1,154563
pos,POS-C005580,CC1CCC2(NC1)OC1CC3C4CC=C5CC(O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@@H](C)[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)CCC5(C)C4CCC3(C)C1C2C,test,6,1,1,422722
pos,POS-C005599,CC1CCCC(C)N1C(=O)c1sc2ccccc2c1Cl,test,8,1,1,133688
pos,POS-C005618,CC1CCCCC1NC(=O)C1COCC(=O)N1Cc1cccs1,test,5,1,1,192826
pos,POS-C005623,CC1CCCCN1C(=O)CN1CCn2c(Cc3ccccc3)nnc2C1,test,8,1,1,298090
pos,POS-C005633,CC1CCCCN1CCNC(=O)Cc1cccn1-c1ccc(F)cc1,test,8,1,1,296223
pos,POS-C005634,CC1CCCCN1CCNS(=O)(=O)c1ccccc1-c1nc(-c2ccc(F)cc2)no1,test,8,1,1,339228
pos,POS-C005640,CC1CCCCN1c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1,test,8,1,1,281855
pos,POS-C005657,CC1CCCN(C(=O)c2nn(C)cc2I)C1,test,16,1,1,17260
pos,POS-C005661,CC1CCCN(CCCNC(=O)c2nc(CCS(=O)(=O)c3ccc(F)cc3)no2)C1,test,6,1,1,297724
pos,POS-C005663,CC1CCCN(Cc2ccc(C(=O)O)s2)C1,test,16,1,1,30797
pos,POS-C005664,CC1CCCN(Cc2csc(NC(=O)c3cccc(Cn4ccnc4)c3)n2)C1,test,5,1,1,487942
pos,POS-C005672,CC1CCCN(c2nn3c(C(=O)NCCc4c[nH]c5ccccc45)cc(=O)nc3s2)C1,test,5,1,1,338515
pos,POS-C005676,CC1CCCc2cc(-c3noc(C4CC(=O)N(C5CC5)C4)n3)c(=O)[nH]c21,test,8,1,1,260269
pos,POS-C005677,CC1CCCc2nc(C(=O)O)cn21,test,6,1,1,441159
pos,POS-C005696,CC1CCN(C(=O)CSc2ncnc3c2nnn3Cc2ccc(Cl)cc2)CC1,test,8,1,1,255054
pos,POS-C005697,CC1CCN(C(=O)CSc2ncnc3c2oc2ccccc23)CC1,test,5,1,1,213475
pos,POS-C005706,CC1CCN(C(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)CC1,test,5,1,1,189295
pos,POS-C005717,CC1CCN(C(=O)c2cc(=O)c(OCc3ccc(F)cc3)co2)CC1,test,8,1,1,252092
pos,POS-C005724,CC1CCN(C(=O)c2ccc(C(=O)N3CCC(C)CC3)cc2)CC1,test,5,1,1,540543
pos,POS-C005725,CC1CCN(C(=O)c2ccc(OCC3CCCN(C(=O)c4ccccc4F)C3)cc2)CC1,test,8,1,1,387815
pos,POS-C005726,CC1CCN(C(=O)c2ccc3c(c2)C(=O)c2ccccc2-3)CC1,test,5,1,1,482228
pos,POS-C005731,CC1CCN(C(=O)c2ccccc2NC(=O)c2cccnc2)CC1,test,5,1,1,256101
pos,POS-C005755,CC1CCN(S(=O)(=O)N(C)C(C)c2ccccn2)CC1,test,8,1,1,455547
pos,POS-C005756,CC1CCN(S(=O)(=O)N(C)CC2(O)CCCC2)CC1,test,5,1,1,53899
pos,POS-C005757,CC1CCN(S(=O)(=O)N2CCCN(CCO)CC2)CC1,test,8,1,1,452976
pos,POS-C005761,CC1CCN(S(=O)(=O)Nc2cccc3cccnc23)CC1,test,8,1,1,103078
pos,POS-C005778,CC1CCN(c2cccc(-n3cccn3)c2C#N)C1,test,8,1,1,93952
pos,POS-C005784,CC1CCN(c2nc3cc(Cl)ccc3o2)CCN1,test,8,1,1,44893
pos,POS-C005795,CC1CCOCCN1C(=O)c1ccc(-c2cnn(C)c2)o1,test,8,1,1,103154
pos,POS-C005809,CC1CCc2c(sc3ncnc(SCc4ccco4)c23)C1,test,5,1,1,127800
pos,POS-C005820,CC1CCc2sc(C(=O)NS(=O)(=O)CC3CCCO3)cc2C1,test,5,1,1,109701
pos,POS-C005823,CC1CCn2ncc(C(=O)NS(=O)(=O)c3ccc(Cl)cn3)c2C1,test,5,1,1,63239
pos,POS-C005825,CC1CN(C(=O)C(C)NS(=O)(=O)c2cccc(Cl)c2)CC(C)O1,test,5,1,1,107781
pos,POS-C005828,CC1CN(C(=O)C2CC23CCNCC3)CCN1C(=O)Cc1cccc(Cl)c1,test,8,1,1,323860
pos,POS-C005836,CC1CN(C(=O)CCOc2ccccc2Br)CCN1CCO,test,8,1,1,520872
pos,POS-C005841,CC1CN(C(=O)COc2cccc3cccnc23)C1,test,8,1,1,93311
pos,POS-C005851,CC1CN(C(=O)NCCc2ccco2)CC(c2ccsc2)O1,test,5,1,1,142505
pos,POS-C005860,CC1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C(=Nc2ccc(F)cc2)S1,test,3,1,1,158557
pos,POS-C005862,CC1CN(C(=O)Nc2cnn(-c3ccccc3Cl)c2C(C)C)C1,test,8,1,1,182188
pos,POS-C005875,CC1CN(C(=O)c2ccncc2C(F)(F)F)CCN1CC(C)(C)O,test,8,1,1,463820
pos,POS-C005878,CC1CN(C(=O)c2cnc3nc[nH]c3c2)CCC1c1ccccc1,test,8,1,1,253555
pos,POS-C005886,CC1CN(C(C)C(=O)O)C1,test,8,1,1,501190
pos,POS-C005890,CC1CN(C2CC2)CC1NC(=O)N1Cc2ccc(Br)cc2C1,test,5,1,1,185800
pos,POS-C005891,CC1CN(C2CC2)CC1NC(=O)c1ncc2c(F)cccn12,test,8,1,1,137458
pos,POS-C005894,CC1CN(CC(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)CC(C)O1,test,5,1,1,219970
pos,POS-C005898,CC1CN(CC(O)COCc2ccc(Cl)cc2)CC(C)O1,test,7,1,1,152295
pos,POS-C005900,CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1,test,4,1,1,381512
pos,POS-C005906,CC1CN(Cc2ccn(-c3c(F)cccc3F)n2)CC(=O)N1C,test,8,1,1,133760
pos,POS-C005917,CC1CN(c2nc(-c3ccccc3)no2)CC(=O)N1C,test,5,1,1,510114
pos,POS-C005927,CC1CN=C2C=C(N3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)N=CN21,test,5,1,1,475112
pos,POS-C005931,CC1COC(CO)CN1C(=O)c1ccc(-c2cn[nH]c2)cc1,test,5,1,1,138424
pos,POS-C005944,CC1CS(=O)(=O)N(c2ccc(C(=O)NC(C)(C)C)cc2)C1=O,test,8,1,1,106095
pos,POS-C005945,CC1CS(=O)(=O)N(c2ccc(C(=O)NCCc3c[nH]c4ccccc34)c(Cl)c2)C1=O,test,8,1,1,486168
pos,POS-C005946,CC1CSCC1NS(=O)(=O)c1cn2c(n1)CCCC2,test,8,1,1,32078
pos,POS-C005961,CC1Cc2ccccc2N1C(=O)CCCN1C(=O)CN(C)C1=O,test,8,1,1,183313
pos,POS-C005962,CC1Cc2ccccc2N1C(=O)Cn1nnc2ccccc21,test,8,1,1,165050
pos,POS-C005967,CC1Cc2ccccc2N1C1CCN(C(=O)C2CCCN(C(=O)c3ccc4[nH]ncc4c3)C2)CC1,test,5,1,1,399616
pos,POS-C005974,CC1N=C(c2cccs2)c2c(sc3c2CCCC3)NC1=O,test,8,1,1,127763
pos,POS-C005992,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,test,5,1,1,415830
pos,POS-C005999,CC1OC2(CC3CCC(C2)N3C(=O)c2ccccc2S(=O)(=O)C(F)F)CN(C)C1=O,test,8,1,1,291794
pos,POS-C006002,CC1OC2(CC3CCC(C2)N3c2ncc(C(F)(F)F)cc2Br)CN(C)C1=O,test,8,1,1,219947
pos,POS-C006004,CC1OC2(CCN(C(=O)NCc3ccccc3Cl)CC2)NC1=O,test,8,1,1,141382
pos,POS-C006005,CC1OC2(CCN(C(=O)c3ccccc3)CC2)NC1=O,test,5,1,1,458830
pos,POS-C006019,CC1Oc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CCCC4)CC3)cc2NC1=O,test,8,1,1,484647
pos,POS-C006036,CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,test,8,1,1,99029
pos,POS-C006039,CC=Cc1cn([C@H]2CN(C(=O)[C@H](C)c3ccccc3)C[C@H]2C)nn1,test,8,1,1,264671
pos,POS-C006041,CCC(=O)CCCCC[C@@H]1NC(=O)[C@H]2CCCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O,test,8,1,1,414458
pos,POS-C006047,CCC(=O)N1CCC(NC(=O)Nc2ccc(C(N)=O)nc2)C1,test,5,1,1,74199
pos,POS-C006072,CCC(=O)N1CCc2cc(C(=O)O)ccc21,test,8,1,1,25841
pos,POS-C006082,CCC(=O)NC(=S)Nc1ccc(-c2nc3cc(C)ccc3o2)cc1,test,5,1,1,207253
pos,POS-C006087,CCC(=O)NC1Cc2ccccc2C(c2ccccc2)C1,test,8,1,1,257561
pos,POS-C006089,CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3,test,16,1,1,520347
pos,POS-C006094,CCC(=O)NCc1cn(-c2ccc(Br)cc2Cl)nn1,test,5,1,1,449143
pos,POS-C006107,CCC(=O)Nc1ccc(-c2ccc(NC(=O)CC)c(C)c2)cc1C,test,5,1,1,292310
pos,POS-C006145,CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C,test,5,1,1,279210
pos,POS-C006148,CCC(=O)c1ccc(OCc2nc(N)nc(N3CCOCC3)n2)cc1,test,8,1,1,525826
pos,POS-C006154,CCC(C(=O)N1CC(S(=O)(=O)c2nncn2C)C1)c1ccccc1,test,5,1,1,144081
pos,POS-C006157,CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1,test,10,1,1,464254
pos,POS-C006165,CCC(C(=O)N1CCN(c2ncccn2)CC1)n1c2ccccc2c2cnn(C)c(=O)c21,test,5,1,1,355341
pos,POS-C006168,CCC(C(=O)N1CCn2nncc2C1)C1CCC(C)CC1,test,8,1,1,154256
pos,POS-C006185,CCC(C(=O)NCCc1ncc(-c2cccs2)[nH]1)c1ccccc1,test,5,1,1,256716
pos,POS-C006187,CCC(C(=O)NCCn1ccnc1-c1ncccn1)c1ccccc1,test,5,1,1,256987
pos,POS-C006192,CCC(C(=O)NCc1cc(C)nc(N2CCCC2)n1)c1ccccc1,test,8,1,1,540233
pos,POS-C006196,CCC(C(=O)NCc1cccs1)N1C(=O)CCCc2ccccc21,test,5,1,1,534792
pos,POS-C006197,CCC(C(=O)NCc1ccnc(-c2cccs2)c1)c1ccccc1,test,6,1,1,282768
pos,POS-C006198,CCC(C(=O)NCc1cn(-c2cccs2)nn1)c1ccccc1,test,8,1,1,172976
pos,POS-C006204,CCC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)n1c(C)cc(C)nc1=O,test,5,1,1,166056
pos,POS-C006206,CCC(C(=O)Nc1ccc(Cc2ccncc2)cc1)c1ccccc1,test,6,1,1,333952
pos,POS-C006211,CCC(C(=O)Nc1nc(-c2c(F)cc(F)cc2F)c(C)s1)C(=O)OC,test,7,1,1,123158
pos,POS-C006213,CCC(C(=O)Nc1nc2ccccc2[nH]1)n1cnc2ccccc2c1=O,test,8,1,1,244072
pos,POS-C006217,CCC(C(=O)O)N(C)C(=O)CC1CC2CCC1C2,test,5,1,1,511608
pos,POS-C006223,CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,test,8,1,1,208167
pos,POS-C006234,CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(N)c1,test,8,1,1,553882
pos,POS-C006235,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,test,5,1,1,414186
pos,POS-C006253,CCC(C)(N=Cc1ccccc1)c1nnnn1-c1c(C)cccc1C,test,5,1,1,290117
pos,POS-C006255,CCC(C)(NC(=O)c1cc(=O)n(C)cc1Br)c1ccccc1,test,5,1,1,173742
pos,POS-C006257,CCC(C)(OC)C(=O)N1CCc2nc(N3CCN(C)CC3)ncc2C1,test,8,1,1,237492
pos,POS-C006276,CCC(C)C(=O)Oc1cc(C)ccc1C1(COC(=O)C(C)C)CO1,test,5,1,1,536273
pos,POS-C006279,CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O,test,7,1,1,496413
pos,POS-C006283,CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,test,13,1,1,525769
pos,POS-C006285,CCC(C)C(CO)NC(=O)c1nn(C)c(=O)c2ccccc12,test,5,1,1,145547
pos,POS-C006290,CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O,test,5,1,1,529695
pos,POS-C006294,CCC(C)C(O)C(=O)OC(C(=O)OC(C(=O)OCC(O)C(O)C(O)C(O)CO)C(C)CC)C(C)C,test,8,1,1,361360
pos,POS-C006303,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,test,8,1,1,555863
pos,POS-C006305,CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,test,8,1,1,407782
pos,POS-C006311,CCC(C)CC(C)/C=C/CCC(O)C(Cc1ccc(O)cc1)NC,test,8,1,1,327400
pos,POS-C006316,CCC(C)CNCC(=O)N1CCc2sccc2C1COc1cccc(C)c1,test,8,1,1,345023
pos,POS-C006318,CCC(C)Cn1c(COc2ccc(OC)cc2)nc2ccccc21,test,8,1,1,292384
pos,POS-C006319,CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2cc([N+](=O)[O-])ccc2F)n1,test,8,1,1,308210
pos,POS-C006321,CCC(C)N(CC(=O)O)C(=O)Cc1ccccc1F,test,5,1,1,71375
pos,POS-C006324,CCC(C)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1,test,16,1,1,237661
pos,POS-C006334,CCC(C)NC(=O)Cn1cccc(-c2nc(-c3ccc(OC)c(OC)c3)no2)c1=O,test,8,1,1,318716
pos,POS-C006354,CCC(C)OC(=O)N1CCCCC1CCO,test,5,1,1,450809
pos,POS-C006359,CCC(C)Sc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2,test,5,1,1,130574
pos,POS-C006385,CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,test,5,1,1,490593
pos,POS-C006394,CCC(C)n1ncc(C(=O)Nc2ccnc(OCCN(C)C)c2)c1C1CC1,test,8,1,1,485033
pos,POS-C006411,CCC(CC)(CNC(=O)C1(Cc2cn[nH]n2)CCC1)OC,test,5,1,1,114878
pos,POS-C006421,CCC(CC)C(=O)N1CCC(NC(=O)N2CCN(CC(=O)Nc3ccccc3Cl)CC2)CC1,test,8,1,1,494406
pos,POS-C006424,CCC(CC)C(=O)N1CCCn2nc(-c3ccc(OC)c(OC)c3)cc2C1,test,7,1,1,325232
pos,POS-C006426,CCC(CC)C(=O)N1CCc2c(c(C(=O)N3CCCC(C(=O)Nc4ccccc4C)C3)nn2C)C1,test,8,1,1,396176
pos,POS-C006431,CCC(CC)C(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1,test,8,1,1,176230
pos,POS-C006435,CCC(CC)C(=O)Nc1nonc1-c1ccc2c(c1)CCCC2,test,13,1,2,227506
pos,POS-C006439,CCC(CC)CN(CCC#N)C(=O)c1nn(C(C)(C)C)cc1Br,test,8,1,1,196279
pos,POS-C006442,CCC(CC)NC(=O)CCC1CCN(c2cc(NC3CC3)ncn2)CC1,test,5,1,1,302130
pos,POS-C006443,CCC(CC)NC(=O)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,test,7,1,1,234667
pos,POS-C006451,CCC(CC)c1nc(C#N)c(NCc2ccccc2Cl)o1,test,16,1,1,133235
pos,POS-C006455,CCC(CC)n1nc(C(=O)N(C)Cc2ccc(C)o2)cc1C,test,5,1,1,194218
pos,POS-C006456,CCC(CC)n1nc(C(=O)N2CC(C)(O)C2)cc1C,test,8,1,1,78610
pos,POS-C006459,CCC(CC)n1nc(C)cc1C(=O)N1CCCC(n2ccc(C(F)(F)F)n2)C1,test,8,1,1,480756
pos,POS-C006461,CCC(CC)n1nc(C)cc1C(=O)N[C@@H]1C=C[C@H](CO)C1,test,8,1,1,153497
pos,POS-C006464,CCC(CC)n1nccc1C(=O)NC(C(=O)OC)c1cccc(O)c1,test,8,1,1,531046
pos,POS-C006470,CCC(CNS(=O)(=O)N1CCN(C)CC1)c1ccccc1,test,8,1,1,114316
pos,POS-C006478,CCC(CO)NCc1ccc(-c2ccc(OC)c(Cl)c2)o1,test,5,1,1,141494
pos,POS-C006484,CCC(Cc1ccccc1)NC(=O)N1CCCC1c1cnn(C)c1,test,7,1,1,268827
pos,POS-C006486,CCC(Cc1ccccc1)c1nc(-c2ncccn2)no1,test,8,1,1,127851
pos,POS-C006491,CCC(N)(CC)CNC(=O)[C@]12CNC[C@H]1CCOC2,test,5,1,1,79963
pos,POS-C006515,CCC(NC(=O)c1ccc(OCC2CCCO2)cc1)c1ccccc1,test,8,1,1,320980
pos,POS-C006517,CCC(NC(=O)c1cccc(C(=O)O)c1)c1noc(C)n1,test,5,1,1,64236
pos,POS-C006548,CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,test,16,1,1,470575
pos,POS-C006570,CCC1(C(=O)N2CCc3c(cccc3C(=O)O)C2)CC1,test,5,1,1,140675
pos,POS-C006573,CCC1(C(=O)O)CCN(Cc2ncc(Cl)s2)CC1,test,5,1,1,30062
pos,POS-C006581,CCC1(C)COCCN1C(=O)c1ccc(-c2cnco2)cc1,test,8,1,1,179805
pos,POS-C006586,CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4cccc(Cl)c4)c(=O)c23)CO1,test,5,1,1,248400
pos,POS-C006598,CCC1(CC)NC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O,test,13,1,1,190196
pos,POS-C006599,CCC1(CC)NC(=O)N(CC(=O)Nc2ccc3c(c2)C(=O)NCC3)C1=O,test,8,1,1,226020
pos,POS-C006604,CCC1(CO)CCN(C(=O)Cc2ccn(-c3ccccc3)n2)CC1,test,8,1,1,266818
pos,POS-C006616,CCC1(O)CCN(C(=O)Nc2cc(F)c(F)cc2OC)CC1,test,5,1,1,105409
pos,POS-C006621,CCC1(O)CN(C(=O)c2cn(-c3cccc(Cl)c3F)nn2)C1,test,8,1,1,60408
pos,POS-C006635,CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O,test,18,1,1,32297
pos,POS-C006646,CCC1C(=O)NCCN1C(=S)NC(=O)c1ccc(C)c(I)c1,test,8,1,1,98967
pos,POS-C006651,CCC1C(C(=O)O)CCN1S(=O)(=O)c1cnc2ccsc2c1,test,8,1,1,66805
pos,POS-C006668,CCC1CCCN(C(=O)CCc2cc(OC)no2)CC1,test,8,1,1,515146
pos,POS-C006678,CCC1CCc2nc3sc(C(=O)c4cc(OC)ccc4OC)c(N)c3cc2C1,test,6,1,1,337652
pos,POS-C006696,CCC1CN2CCC3(C(=O)Nc4cccc(O)c43)C2CC1/C(=C/OC)C(=O)OC,test,8,1,1,343175
pos,POS-C006721,CCCC(=O)N1CCCC(C(=O)N2CCC(N3CCc4cc(F)ccc43)CC2)C1,test,8,1,1,359973
pos,POS-C006725,CCCC(=O)N1CCCC1C(=O)N1CCC(c2nccn2C)C1,test,8,1,1,195832
pos,POS-C006743,CCCC(=O)Nc1ccc(C(=O)NNC(=O)c2ccco2)cc1,test,5,1,1,131306
pos,POS-C006767,CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1,test,4,1,1,486181
pos,POS-C006768,CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1,test,8,1,1,359857
pos,POS-C006773,CCCC(C)NC(=O)c1ccc(Cl)c(Cl)c1,test,5,1,1,27347
pos,POS-C006774,CCCC(C)c1cc(NS(=O)(=O)c2cc(C(=O)OC)oc2C)n[nH]1,test,8,1,1,460019
pos,POS-C006779,CCCC(CCC)C(=O)NCCc1c[nH]c2ccc(C)cc12,test,8,1,1,271108
pos,POS-C006782,CCCC(CCC)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1,test,5,1,1,232397
pos,POS-C006783,CCCC(CCC)C(=O)Nc1c(C)nc2sccn2c1=O,test,5,1,1,108509
pos,POS-C006793,CCCC(NC(=O)c1cnc2snc(C)c2c1)C(=O)Nc1cccc(N2CCCC2)c1,test,8,1,1,357117
pos,POS-C006800,CCCC/C=C\CCCCCc1cc(=O)c2ccccc2n1C,test,6,1,1,543888
pos,POS-C006801,CCCC1(C(=O)N2CCCC(S(C)(=O)=O)CC2)CC1,test,8,1,1,455649
pos,POS-C006803,CCCC1(CO)CCN(C(=O)c2cccnc2C2CC2)C1,test,7,1,1,470927
pos,POS-C006809,CCCC1C(=O)NCCN1C(=O)Cc1ccncc1,test,5,1,1,73405
pos,POS-C006817,CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(=O)O)C(C)C,test,26,1,1,369622
pos,POS-C006821,CCCCC(=O)N1CCCn2nc(-c3ccc(F)cc3)cc2C1,test,8,1,1,223784
pos,POS-C006822,CCCCC(=O)N1CCN(Cc2nc(C)cs2)CC1,test,16,1,1,78725
pos,POS-C006827,CCCCC(=O)NCc1ccc(-c2nc3ccccc3s2)cc1,test,8,1,1,253398
pos,POS-C006830,CCCCC(=O)Nc1ccc(NCc2ccc(C)s2)cc1,test,5,1,1,469989
pos,POS-C006840,CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,test,8,1,1,95237
pos,POS-C006845,CCCCC(CC)CN1C(=O)C(O)=C(C(C)=O)C1c1cccs1,test,16,1,1,234203
pos,POS-C006848,CCCCC(CC)CNC(=O)CCn1c(=O)[nH]c2ccccc2c1=O,test,8,1,1,536461
pos,POS-C006871,CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,test,5,1,1,252181
pos,POS-C006873,CCCCC1CCC(C(=O)NCC(C)(O)CC)CC1,test,5,1,1,155392
pos,POS-C006875,CCCCC1CCC(C(=O)NCc2ccc3c(c2)OCO3)CC1,test,5,1,1,270910
pos,POS-C006884,CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2,test,8,1,1,387735
pos,POS-C006899,CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO,test,5,1,1,390516
pos,POS-C006913,CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC,test,5,1,1,544100
pos,POS-C006916,CCCCCCCC/C=C\CCCCCCCC(=O)NCC(=O)O,test,5,1,1,485274
pos,POS-C006926,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,2,1,1,501049
pos,POS-C006927,CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,test,5,1,1,498650
pos,POS-C006958,CCCCCCCCCCCc1cc(=O)c2ccccc2n1C,test,7,1,1,326553
pos,POS-C006967,CCCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F,test,8,1,1,272250
pos,POS-C006981,CCCCCCOC(C)C1=C(C)C2=NC1=CC1=NC(=CC3=C(C)C4=C(O)CC(=C5NC(=C2)[C@@H](C)[C@@H]5CCC(=O)O)C4=N3)C(CC)=C1C,test,3,1,1,418900
pos,POS-C006989,CCCCCC[C@H](O)[C@@H]1CCC2=C(O1)[C@H](O)CCC2=O,test,5,1,1,154422
pos,POS-C007037,CCCCCn1c(SCC#N)nc2cc(C(=O)N3CCc4ccccc4C3)ccc2c1=O,test,5,1,1,377292
pos,POS-C007038,CCCCCn1c(SCC(=O)C(C)(C)C)nc2cc(C(=O)N3CCCC3)ccc2c1=O,test,8,1,1,371810
pos,POS-C007042,CCCCN(C(=O)c1cc2nc(C)ccc2o1)c1ccccc1,test,8,1,1,252186
pos,POS-C007047,CCCCN(C)S(=O)(=O)c1c(C)nn(-c2ccc(-c3ccccc3)nn2)c1C,test,5,1,1,295504
pos,POS-C007055,CCCCN(CC)C(=O)c1cc2c(=O)oc3ccccc3c2n1C,test,8,1,1,259174
pos,POS-C007057,CCCCN(CC)c1ncnc2ccc(Br)cc12,test,13,1,2,510473
pos,POS-C007058,CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,test,8,1,1,536767
pos,POS-C007059,CCCCN(CCCC)C(=O)CCn1c(=O)sc2ccccc21,test,16,1,1,234803
pos,POS-C007091,CCCCN1CN=C(Nc2nc(C)c3cc(CC)ccc3n2)NC1,test,8,1,1,235484
pos,POS-C007094,CCCCN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc21,test,8,1,1,270213
pos,POS-C007095,CCCCN=C(N)N=C(N)N,test,5,1,1,429362
pos,POS-C007102,CCCCNC(=O)NC(=O)CN1CCCC(O)(C(N)=O)C1,test,8,1,1,452968
pos,POS-C007115,CCCCNC(=S)Nc1sc2c(c1C(=O)OC)CCC2,test,5,1,1,511052
pos,POS-C007118,CCCCNNC(=O)c1ccc(Br)cc1,test,5,1,1,16149
pos,POS-C007144,CCCCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2CCC)cc1,test,5,1,1,357981
pos,POS-C007150,CCCCOCCCN1CC(=O)C(c2nc3ccccc3s2)=C1N,test,14,1,1,227817
pos,POS-C007153,CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)cnc2[nH]ncc12,test,8,1,1,528531
pos,POS-C007160,CCCCOc1ccc(-c2cc3c4nnc(CCC(=O)NCCc5cccs5)n4ccn3n2)cc1,test,5,1,1,386452
pos,POS-C007185,CCCCOc1ccc(C(=O)Nc2ccc(N3CCCCS3(=O)=O)cc2)cc1,test,8,1,1,488254
pos,POS-C007189,CCCCOc1ccc(C(=S)N2CCOCC2)cc1OC,test,8,1,1,464280
pos,POS-C007191,CCCCOc1ccc(CC/C=C2\SC(=O)N(CCN)C2=O)cc1,test,8,1,1,230896
pos,POS-C007193,CCCCOc1ccc(CNC(=O)CCc2ccc3nc(CC)[nH]c3c2)cc1,test,8,1,1,358668
pos,POS-C007194,CCCCOc1ccc(CNC(=O)NC2CCCCC2)cc1OC,test,5,1,1,272331
pos,POS-C007199,CCCCOc1ccc(NC(=O)NCC(O)c2cccs2)cc1,test,5,1,1,187019
pos,POS-C007200,CCCCOc1ccc(NC(=O)NCC2CCN(C)CC2)cc1,test,8,1,1,237325
pos,POS-C007204,CCCCOc1ccc(NC(=S)Nc2ccc(C)cc2)cc1,test,5,1,1,224988
pos,POS-C007207,CCCCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1,test,8,1,1,465048
pos,POS-C007211,CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,test,8,1,1,477299
pos,POS-C007212,CCCCOc1ccc2c(C)cc(=O)oc2c1OCCCC,test,8,1,1,232611
pos,POS-C007214,CCCCOc1ccc2cc(S(=O)(=O)n3cccn3)ccc2c1,test,5,1,1,468095
pos,POS-C007225,CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,test,5,1,1,491139
pos,POS-C007237,CCCCS(=O)(=O)N1CCCC(c2nnc(Cc3ccccc3)s2)C1,test,5,1,1,233146
pos,POS-C007245,CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,test,25,1,1,347121
pos,POS-C007249,CCCCSc1nc2ccccc2c(=O)n1C1CCCCC1,test,5,1,1,231474
pos,POS-C007279,CCCCc1cc(=O)oc2cc(OCC(=O)Nc3nccs3)c(Cl)cc12,test,5,1,1,205738
pos,POS-C007291,CCCCc1ccc(NC(=O)c2ccc(N3CCOCC3)nn2)cc1,test,6,1,1,265357
pos,POS-C007301,CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1,test,4,1,1,410760
pos,POS-C007305,CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,test,26,1,1,335464
pos,POS-C007306,CCCCc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2,test,8,1,1,370346
pos,POS-C007308,CCCCc1nc2cc(-c3cccnc3)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,test,8,1,1,405560
pos,POS-C007315,CCCCc1nnc(NC(=O)N2CC(CO)c3ccccc32)s1,test,8,1,1,143350
pos,POS-C007317,CCCCc1nnc2sc(COc3ccc(C)c(C)c3)nn12,test,8,1,1,519804
pos,POS-C007324,CCCCn1c(=O)c(-c2nc3ccccc3[nH]2)c(O)c2ccccc21,test,8,1,1,280131
pos,POS-C007327,CCCCn1c(C)c(C(=O)OCC)c2cc(OCc3nnco3)c(Br)cc21,test,5,1,1,257897
pos,POS-C007337,CCCCn1nnc(NC(=O)c2cc(Cl)cc(Cl)c2OC)n1,test,5,1,1,42857
pos,POS-C007340,CCCCn1nnc(NC(=O)c2ccc(OC)c(Cl)c2)n1,test,5,1,1,44924
pos,POS-C007346,CCCCn1nnnc1NCc1cc(Cl)c(OC)c(OC)c1,test,8,1,1,455114
pos,POS-C007348,CCCCn1nnnc1NCc1ccc(OC)c(OC)c1OC,test,8,1,1,113017
pos,POS-C007357,CCCN(C)Cc1nc2nc(C)cc(N3CCCCCC3)n2n1,test,8,1,1,197315
pos,POS-C007372,CCCN(CCC)C(=O)Cn1cnc2sc(C(=O)OC(C)C)c(C)c2c1=O,test,8,1,1,270302
pos,POS-C007382,CCCN(CCC)CCc1cccc2c1CC(=O)N2,test,13,1,1,152384
pos,POS-C007384,CCCN(CCC)S(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1OC,test,5,1,1,324395
pos,POS-C007392,CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1,test,32,1,1,268028
pos,POS-C007411,CCCN1C(=O)c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2Oc2cccnc21,test,8,1,1,332986
pos,POS-C007414,CCCN1CCC(CNC(=O)NC(C)C2COc3ccccc32)C1,test,8,1,1,271800
pos,POS-C007418,CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1,test,6,1,1,113178
pos,POS-C007424,CCCN1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(-c4noc(CC)n4)sc3C)CC2)CC1,test,8,1,1,346533
pos,POS-C007425,CCCN1CCN(C(=O)CN2C(=O)C(C)(C)c3cc(C)ccc32)CC1,test,16,1,2,300152
pos,POS-C007437,CCCN1CCN(c2nc(-c3cccc(C)c3)nnc2C)CC1,test,8,1,1,233504
pos,POS-C007442,CCCN1CCc2cc(OC)c(OC)cc2CC1=O,test,8,1,1,109408
pos,POS-C007454,CCCNC(=O)C1CCCN(C(=O)c2ncoc2C)C1,test,8,1,1,76809
pos,POS-C007455,CCCNC(=O)C1CCCN(c2ccc(SCC(=O)NCc3ccc(C(F)(F)F)cc3)nn2)C1,test,8,1,1,357486
pos,POS-C007474,CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C,test,10,1,2,454418
pos,POS-C007479,CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,test,10,1,1,533833
pos,POS-C007480,CCCNS(=O)(=O)c1cc2c(cc1C)CCN2C(=O)CC,test,8,1,1,110489
pos,POS-C007488,CCCNc1cc(N2CCC(CCC(=O)NC3CCN(Cc4ccccc4)CC3)CC2)ncn1,test,7,1,1,552779
pos,POS-C007492,CCCNc1cc(N2CCC(CCC(=O)Nc3ccc(OCC)cc3)CC2)ncn1,test,5,1,1,360679
pos,POS-C007494,CCCNc1cc(N2CCCC(CCC(=O)NCCN3CCCCCC3)C2)ncn1,test,5,1,1,361271
pos,POS-C007510,CCCOc1cc(N2CCN(S(=O)(=O)CCC)CC2)nc(C)n1,test,5,1,1,114925
pos,POS-C007524,CCCOc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1,test,8,1,1,333132
pos,POS-C007526,CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N,test,16,1,1,154070
pos,POS-C007539,CCCOc1ccc(CNC(=O)c2cccnc2)cc1OC,test,8,1,1,180043
pos,POS-C007544,CCCOc1ccc(OCCSc2nc3ncnc(N)c3[nH]2)cc1,test,8,1,1,140215
pos,POS-C007554,CCCOc1ccc2cc(S(=O)(=O)N3CCN(CCO)CC3)ccc2c1,test,8,1,1,480785
pos,POS-C007558,CCCOc1cccc(C(=O)Nc2ccc(Cc3ccncc3)cc2)c1,test,5,1,1,334079
pos,POS-C007562,CCCOc1ccccc1-c1nc2[nH][nH]nc-2c(=O)n1,test,5,1,1,40646
pos,POS-C007563,CCCOc1ccccc1C(=O)N(CCC(N)=O)Cc1ccccc1,test,5,1,1,483931
pos,POS-C007571,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)N1CCc2ccccc21,test,8,1,1,308172
pos,POS-C007572,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)NC1CCCCC1C,test,8,1,1,296283
pos,POS-C007573,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1ccc2c(c1)OCO2,test,8,1,1,308254
pos,POS-C007575,CCCOc1cn(-c2ccc(F)cc2)nc1C(=O)Nc1nccs1,test,8,1,1,123708
pos,POS-C007576,CCCOc1cn(-c2ccccc2)nc1C(=O)NC1CCN(c2nccs2)CC1,test,8,1,1,320581
pos,POS-C007577,CCCOc1cn(-c2ccccc2)nc1C(=O)Nc1cc(C)nn1C(C)(C)C,test,8,1,1,543580
pos,POS-C007586,CCCOc1nccnc1NC1CCN(C(=O)NCc2ccco2)CC1,test,8,1,1,234080
pos,POS-C007588,CCCOc1nn(CCC)cc1C(=O)NCc1ccc(F)cc1,test,8,1,1,186237
pos,POS-C007590,CCCS(=O)(=O)N(C)Cc1cccnc1Oc1ccccc1,test,8,1,1,142718
pos,POS-C007605,CCCS(=O)(=O)N1CCN(c2cc(N(C)C)cnn2)CC1,test,12,1,2,53353
pos,POS-C007608,CCCS(=O)(=O)N1CCN=C1SCc1ccccc1F,test,5,1,1,46742
pos,POS-C007610,CCCS(=O)(=O)N1CCc2ccc(NC(=O)OCC)cc2C1,test,5,1,1,110720
pos,POS-C007614,CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ccc32)c1F,test,8,1,1,399550
pos,POS-C007615,CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,test,14,1,1,546748
pos,POS-C007619,CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)N/N=C/c1ccccc1,test,5,1,1,547669
pos,POS-C007626,CCCSCc1nnc2sc(-c3ccc(C)nc3)nn12,test,5,1,1,43940
pos,POS-C007630,CCCSCc1nnc2sc(Cc3ccc(C)c(C)c3)nn12,test,8,1,1,144274
pos,POS-C007631,CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1,test,12,1,1,27697
pos,POS-C007632,CCCSc1n[nH]c(=O)nc1Nc1ccccc1OC(C)C,test,19,1,1,106387
pos,POS-C007637,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,test,12,1,1,357452
pos,POS-C007639,CCCSc1nc2sc(C)c(C)c2c(=O)n1-c1cccc(C)c1,test,5,1,1,218269
pos,POS-C007643,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,test,5,1,1,322661
pos,POS-C007648,CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1,test,5,1,1,484215
pos,POS-C007652,CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,test,5,1,1,366254
pos,POS-C007655,CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1,test,8,1,1,468629
pos,POS-C007672,CCC[C@H](Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1,test,8,1,1,386154
pos,POS-C007674,CCC[S+]([O-])c1ccc2nc(NC(=O)OC)[nH]c2c1,test,13,1,1,27783
pos,POS-C007676,CCCc1[nH]nc(C(=O)N2CC(CN)CC2C)c1[N+](=O)[O-],test,5,1,1,52330
pos,POS-C007681,CCCc1c(C(=O)OCC)cnc2nc(-c3ccccc3)nn12,test,13,1,1,172051
pos,POS-C007683,CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1,test,13,1,2,518406
pos,POS-C007685,CCCc1c(NC(=O)N[C@@H](CCC)C(N)=O)cnn1-c1cc(C)ccn1,test,8,1,1,235526
pos,POS-C007688,CCCc1cc(-c2nc(-c3ccc(C)cc3)cs2)ccn1,test,12,1,1,211249
pos,POS-C007690,CCCc1cc(-c2nc(CC(=O)N[C@H](C(=O)O)C(C)C)cs2)ccn1,test,8,1,1,228614
pos,POS-C007697,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)CCc2ccc(OC)cc2)[nH]1,test,5,1,1,320655
pos,POS-C007698,CCCc1cc(=O)nc(-n2nc(C)cc2NC(=O)c2ccccc2Br)[nH]1,test,8,1,1,472537
pos,POS-C007703,CCCc1cc(=O)nc(SCc2nc3ccccc3n2C)[nH]1,test,16,1,1,518010
pos,POS-C007712,CCCc1cc(=O)oc2c(CN[C@H](CC(C)C)C(=O)O)c(O)ccc12,test,5,1,1,267989
pos,POS-C007714,CCCc1cc(=O)oc2cc(C)cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)c12,test,8,1,1,385268
pos,POS-C007722,CCCc1cc(C(=O)N2CCC(n3cc(C(=O)O)cn3)CC2)n[nH]1,test,5,1,1,146744
pos,POS-C007730,CCCc1cc(C(N)=S)ccn1,test,13,1,1,441451
pos,POS-C007733,CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C,test,5,1,1,409330
pos,POS-C007735,CCCc1cc(N2CCN(C(=O)C(C)Oc3ccccc3)CC2)nc2nnc(C)n12,test,8,1,1,343599
pos,POS-C007762,CCCc1ccc(OCC(O)CN2CCCCC2)cc1,test,8,1,1,196812
pos,POS-C007768,CCCc1cnc2c(c1SC1CCCC1)c(=O)n(C)c(=O)n2C,test,5,1,1,189872
pos,POS-C007769,CCCc1cnc2c(c1SCC(=O)NCc1ccccc1Cl)c(=O)n(C)c(=O)n2C,test,5,1,1,315166
pos,POS-C007778,CCCc1nc(-c2noc(CC(C)c3ccccc3OC)n2)co1,test,8,1,1,221012
pos,POS-C007783,CCCc1nc(C(=O)NC[C@@H]2CC(=O)N(C(C)(C)C)[C@H]2c2cnn(C)c2)co1,test,8,1,1,300403
pos,POS-C007790,CCCc1nc(C)c2c(n1)N(CCN1CCCC1)C(=O)CC2,test,5,1,1,195762
pos,POS-C007791,CCCc1nc(C)cc(N2C[C@@H]3c4cccc(OC)c4OC[C@]3(C(=O)O)C2)n1,test,5,1,1,320097
pos,POS-C007811,CCCc1nnc(-c2cc3ccccc3n2CC(=O)Nc2ccc3c(c2)OCCO3)o1,test,8,1,1,491927
pos,POS-C007816,CCCc1nnc(NC(=O)c2ccccc2OC)s1,test,8,1,1,43489
pos,POS-C007818,CCCc1nnc(NC(=O)c2oc3cc(C)c(C)cc3c2C)s1,test,5,1,1,524117
pos,POS-C007832,CCCc1noc(-c2cccnc2N2CCCN(C(=O)c3cccs3)CC2)n1,test,8,1,1,290627
pos,POS-C007835,CCCc1nsc(NC2CCc3ccccc3NC2=O)n1,test,5,1,1,101143
pos,POS-C007837,CCCc1occc1C(=O)N1CCC(N2CCCNC2=O)CC1,test,16,1,1,194459
pos,POS-C007851,CCCn1c(C(C)NC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21,test,8,1,1,542873
pos,POS-C007854,CCCn1c(CCNC(=O)c2ccccc2OC)nc2ccccc21,test,8,1,1,289615
pos,POS-C007858,CCCn1c(CNCC2(O)CCCCC2)nc2ccccc21,test,8,1,1,531919
pos,POS-C007873,CCCn1cc(SCC(=O)NCC2CCCO2)c2ccccc21,test,8,1,1,531429
pos,POS-C007879,CCCn1ccc2sc(C)c(C(=O)NCCOC)c2c1=O,test,8,1,1,459583
pos,POS-C007886,CCCn1cnc2cc(CNS(=O)(=O)c3ccc(F)cc3)ccc21,test,8,1,1,171018
pos,POS-C007906,CCCn1nnc(NCc2cc(Cl)cc(Cl)c2OC)n1,test,8,1,1,27339
pos,POS-C007923,CCN(C(=O)Cc1ccc(-c2ccccc2)cc1)c1ccccc1,test,8,1,1,545042
pos,POS-C007924,CCN(C(=O)Cc1ccccc1)c1nc(-c2ccc(C)cc2)cs1,test,5,1,1,282750
pos,POS-C007932,CCN(C(=O)Nc1c(C)nn(CC)c1C)C1CC1,test,8,1,1,52930
pos,POS-C007933,CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1,test,8,1,1,242816
pos,POS-C007936,CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(=O)(=O)CC)CC3)CC2)C1)C(C)C,test,4,1,1,554460
pos,POS-C007941,CCN(C(=O)c1ccc2cccnc2c1)C1CCOC1,test,8,1,1,134481
pos,POS-C007950,CCN(C(=O)c1cnc2scc(C)n2c1=O)c1ccccc1,test,8,1,1,124156
pos,POS-C007951,CCN(C(=O)c1cnn(-c2ccccn2)c1N)C1CCS(=O)(=O)C1,test,5,1,1,104169
pos,POS-C007957,CCN(C(C)=O)c1ccc(NC(=O)NC2CC2)cn1,test,8,1,1,49268
pos,POS-C007959,CCN(C)C(=O)CS(=O)(=O)Cc1ccc(Br)cc1,test,5,1,1,450419
pos,POS-C007967,CCN(C)c1ccccc1NC(=O)N1CC2(CCOCC2)C1c1ccccc1,test,8,1,1,358641
pos,POS-C007976,CCN(CC(=O)N(C)C)C(=O)c1ccc(=O)n(Cc2ccccc2Cl)c1,test,5,1,1,258075
pos,POS-C007978,CCN(CC(=O)O)C(=O)Cc1ccc2c(c1)CCC2,test,5,1,1,104571
pos,POS-C007987,CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1,test,5,1,1,413840
pos,POS-C007989,CCN(CC)C(=O)C1C=C(c2ccccc2)C=CN=C1N(CC)CC,test,16,1,1,325059
pos,POS-C008001,CCN(CC)C(=O)CN1CCN(c2nccn2CC)CC1,test,8,1,1,515346
pos,POS-C008002,CCN(CC)C(=O)COC(=O)/C=C/C(=O)OC,test,5,1,1,18363
pos,POS-C008007,CCN(CC)C(=O)CSc1nc2ccsc2c(=O)n1CCc1cccs1,test,8,1,1,220995
pos,POS-C008031,CCN(CC)C(=O)c1ccc(CNC(=O)N2CC(C)(C)C2c2ccccc2)cc1,test,8,1,1,371025
pos,POS-C008033,CCN(CC)C(=O)c1ccc(NCc2cnc3ccnn3c2)cc1,test,5,1,1,221918
pos,POS-C008045,CCN(CC)C(=O)c1nc(N2CCCCC2)c2c(C)cc(C)nc2n1,test,6,1,1,270586
pos,POS-C008047,CCN(CC)C(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(N)=O)c1C,test,5,1,1,376734
pos,POS-C008051,CCN(CC)C(C)CNS(=O)(=O)c1ccc2c(c1)OCO2,test,8,1,1,77913
pos,POS-C008057,CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,test,12,1,1,525492
pos,POS-C008080,CCN(CC)CCCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O,test,5,1,1,548950
pos,POS-C008086,CCN(CC)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2cc3c(cc2s1)OCO3,test,8,1,1,293432
pos,POS-C008094,CCN(CC)CCNC(=O)c1cc(C#N)c(Cl)cc1OC,test,8,1,1,105182
pos,POS-C008114,CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1,test,16,1,2,541014
pos,POS-C008116,CCN(CC)CCOC(=O)CC1(C)Sc2ccccc2NC1=O,test,16,1,1,192740
pos,POS-C008117,CCN(CC)CCOC(=O)c1ccc(N)cc1Cl,test,16,1,1,49833
pos,POS-C008123,CCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1,test,5,1,1,414173
pos,POS-C008129,CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,test,8,1,1,546109
pos,POS-C008137,CCN(CC)Cc1ccc(C(=O)NC2Cc3ccccc3C2)o1,test,8,1,1,263898
pos,POS-C008140,CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(=O)NO)cc3)ccc2c1,test,8,1,1,368115
pos,POS-C008154,CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2(O)CCc3ccccc3C2)cc1,test,5,1,1,343126
pos,POS-C008157,CCN(CC)S(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCC(C)CC3)c2)cc1,test,8,1,1,359689
pos,POS-C008162,CCN(CC)S(=O)(=O)c1cccc(-c2csc(-c3ccccc3)n2)c1,test,8,1,1,252451
pos,POS-C008165,CCN(CC)c1cc(C)nc2nc(CN3CCN(C)CC3)nn12,test,5,1,1,154738
pos,POS-C008167,CCN(CC)c1cc(CCC(=O)NCCN(C)C2CCCCC2)ccn1,test,8,1,1,327442
pos,POS-C008178,CCN(CC)c1ccc(/C=N/n2c(C)cc(C)c(C#N)c2=O)cc1,test,8,1,1,259708
pos,POS-C008182,CCN(CC)c1ccc(C=NNC(=S)Nc2cccc(C)c2)cc1,test,8,1,1,265906
pos,POS-C008188,CCN(CC)c1ccc(NC(=O)CCCc2ccccc2)c(C)c1,test,5,1,1,323984
pos,POS-C008220,CCN(CCCC(=O)c1ccc(F)cc1)CCc1ccccc1,test,8,1,1,292126
pos,POS-C008222,CCN(CCCNC(=O)CCc1nnc2ccc(-c3ccccc3)nn12)c1ccccc1,test,8,1,1,379118
pos,POS-C008223,CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O,test,8,1,1,387869
pos,POS-C008240,CCN(CCO)c1ncnc2c1ncn2CC(O)CO,test,5,1,1,32246
pos,POS-C008243,CCN(Cc1c(F)cccc1F)C(=O)C1CCCN1C(=O)C(C)C,test,5,1,1,230252
pos,POS-C008251,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,test,6,1,1,499252
pos,POS-C008254,CCN(Cc1ccccc1)C(=O)c1cn(-c2ccccc2Cl)nn1,test,8,1,1,205808
pos,POS-C008265,CCN(c1cc(Br)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,test,5,1,1,547915
pos,POS-C008282,CCN1C(=O)C2(C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2CC2CCCO2)c2ccccc21,test,8,1,1,391703
pos,POS-C008290,CCN1C(=O)CCc2cc(NC(=O)CCCc3ccccc3)ccc21,test,8,1,1,317532
pos,POS-C008294,CCN1C(=O)CCc2cc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)ccc21,test,4,1,1,357693
pos,POS-C008299,CCN1C(=O)COc2ccc(-c3nc(NC(=O)CCc4ccccc4)sc3C)cc21,test,5,1,1,352367
pos,POS-C008301,CCN1C(=O)C[C@H](C(=O)O)[C@H]1c1cccnc1,test,8,1,1,449997
pos,POS-C008314,CCN1C(=O)c2cc(S(=O)(=O)NCc3cccc(C)c3)ccc2Oc2cccnc21,test,8,1,1,332935
pos,POS-C008315,CCN1C(=O)c2cc(S(=O)(=O)Nc3cc(F)ccc3F)ccc2Oc2cccnc21,test,5,1,1,274470
pos,POS-C008323,CCN1C(=O)c2cccnc2Sc2cc(CNC(=O)c3ccc(NC(C)=O)cc3)ccc21,test,8,1,1,363989
pos,POS-C008326,CCN1C(C(=O)N2CCOCC2)=C(OCc2ccccc2)c2ccccc2S1(=O)=O,test,8,1,1,490369
pos,POS-C008334,CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)CC(O)(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14,test,6,1,1,413405
pos,POS-C008351,CCN1CCCC(CNC(=O)c2ccn(C)n2)C1,test,8,1,1,52943
pos,POS-C008363,CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,test,16,1,1,196576
pos,POS-C008370,CCN1CCCC1CNCc1cccc(Oc2ncccn2)c1,test,8,1,1,476175
pos,POS-C008372,CCN1CCCC1CNS(=O)(=O)c1ccccc1-c1nc(-c2ccc(C)cc2)no1,test,5,1,1,341253
pos,POS-C008393,CCN1CCN(C(=O)NCCc2ccc(O)cc2)CC1,test,5,1,1,112315
pos,POS-C008396,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,test,13,1,1,357227
pos,POS-C008397,CCN1CCN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC1,test,5,1,1,129307
pos,POS-C008401,CCN1CCN(C(=O)c2ccccc2I)CC1,test,8,1,1,46823
pos,POS-C008406,CCN1CCN(C(c2ccccc2)c2sc3ncnn3c2O)CC1,test,8,1,1,184912
pos,POS-C008410,CCN1CCN(C2CCN(C(=O)Cc3cncs3)C2)CC1,test,8,1,1,113982
pos,POS-C008421,CCN1CCN(CCNC(=O)C2CCc3sc(C(=O)N4CCC(C)CC4)cc3C2)CC1,test,7,1,1,549941
pos,POS-C008423,CCN1CCN(CCNC(=O)c2cccc(-c3ccc(N4CCCCCC4)nc3)c2)CC1,test,5,1,1,389445
pos,POS-C008426,CCN1CCN(Cc2ccc(C(=O)O)cc2C(F)(F)F)CC1,test,8,1,1,102253
pos,POS-C008430,CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1,test,5,1,1,410412
pos,POS-C008437,CCN1CCN(Cc2nc3c(cnn3-c3ccccc3)c(=O)[nH]2)CC1C,test,7,1,1,265986
pos,POS-C008438,CCN1CCN(S(=O)(=O)c2ccc(N3CCCC3=O)cc2)CC1,test,8,1,1,150953
pos,POS-C008446,CCN1CCN(c2ccc(C(=O)O)cc2)CC1,test,8,1,1,48749
pos,POS-C008448,CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc3ccccc3o2)CC1,test,8,1,1,354959
pos,POS-C008466,CCN1CCc2nc(NC(=O)c3ccc(C(=O)OC)cc3)sc2C1,test,8,1,1,176246
pos,POS-C008469,CCN1CCn2c3c(c4cc(Br)ccc42)CCCC31,test,8,1,1,136465
pos,POS-C008473,CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)[C@]34C1[C@](O)([C@@H](OC)[C@H]23)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC,test,6,1,1,417495
pos,POS-C008474,CCN1C[C@]2(COC)CC[C@H](O)[C@@]34C5C[C@@H]6[C@@H](OC)C[C@@](O)(C5[C@H]6OC)[C@@](O)([C@@H](OC)C23)[C@@H]14,test,6,1,1,382876
pos,POS-C008479,CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)cc1,test,8,1,1,415429
pos,POS-C008492,CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C,test,4,1,1,552999
pos,POS-C008496,CCNC(=O)C1(CNC(=O)NCc2cnccc2C(F)(F)F)CCC1,test,8,1,1,145049
pos,POS-C008503,CCNC(=O)CCC(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,test,8,1,1,184633
pos,POS-C008506,CCNC(=O)CN(C)c1nc(C(F)(F)F)nc2ccccc12,test,7,1,1,63478
pos,POS-C008513,CCNC(=O)CNC(=O)C(NCC(F)(F)F)c1ccc(F)cc1C,test,8,1,1,102395
pos,POS-C008515,CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,test,29,1,1,333457
pos,POS-C008518,CCNC(=O)N(C)C1CCCN(c2ccccc2)C1,test,8,1,1,112194
pos,POS-C008522,CCNC(=O)N1CCC(c2nc3c(F)cccc3[nH]2)CC1,test,8,1,1,459007
pos,POS-C008527,CCNC(=O)N1CCCC1c1nc(-c2ccccc2)c(C(C)C)o1,test,8,1,1,266760
pos,POS-C008539,CCNC(=O)N1CCn2c(nnc2C2CCCC2)C1,test,8,1,1,52257
pos,POS-C008540,CCNC(=O)N1C[C@@H](c2n[nH]c(C)n2)[C@H](C2CC2)C1,test,8,1,1,52265
pos,POS-C008541,CCNC(=O)NC1(C(=O)O)CCCC1,test,8,1,1,559283
pos,POS-C008546,CCNC(=O)N[C@H](C)c1ccc(-n2cccn2)c(F)c1,test,5,1,1,68442
pos,POS-C008550,CCNC(=O)Nc1ccc(OCC(=O)NCc2cc(OC)cc(OC)c2)nc1,test,5,1,1,265743
pos,POS-C008557,CCNC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C=C3[C@@]4(C)C=C(C#N)C(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2,test,6,1,1,554907
pos,POS-C008566,CCNC(=O)c1ccc(NC(=O)Cc2ccc(S(N)(=O)=O)s2)cc1,test,5,1,1,97028
pos,POS-C008568,CCNC(=O)c1ccc(NC(=O)c2cc3c(C(F)(F)F)cc(C)nc3o2)cc1,test,6,1,1,241251
pos,POS-C008581,CCNC(=S)NNc1ncnc2scc(-c3ccccc3)c12,test,8,1,1,457091
pos,POS-C008588,CCNCCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(F)cc32)c1C,test,7,1,1,289106
pos,POS-C008591,CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(NC(=O)C(C)(C)C)=NN1C(=O)C(C)(C)C,test,8,1,1,361164
pos,POS-C008617,CCNc1cc(C)nc(N2CCN(CC(=O)N3CCCC3)CC2)n1,test,8,1,1,197340
pos,POS-C008625,CCNc1cc(N2CCC(CCC(=O)NCc3ccc(OC)cc3)CC2)ncn1,test,8,1,1,345885
pos,POS-C008626,CCNc1cc(N2CCCC(CCC(=O)N(C)CCc3ccccn3)C2)ncn1,test,5,1,1,346204
pos,POS-C008632,CCNc1ccnc(N2CCN(CCc3ccccc3)CC2)n1,test,8,1,1,233487
pos,POS-C008633,CCNc1ccnc(N2CCN(Cc3ccc(F)c(F)c3)CC2)n1,test,9,1,1,182451
pos,POS-C008639,CCNc1cncc(C(=O)O)n1,test,8,1,1,434352
pos,POS-C008641,CCNc1nc(C(=O)N2CCN(c3nc(CC)ns3)CC2)cs1,test,8,1,1,76299
pos,POS-C008643,CCNc1nc(C(N)=O)c(NC(=O)c2cc(-c3ccc(F)cc3)n(C)c2C)s1,test,5,1,1,252036
pos,POS-C008647,CCNc1nc(Cl)nc(NC(C)C)n1,test,8,1,1,558673
pos,POS-C008651,CCNc1nc(NC(C)(C)C)nc(SC)n1,test,8,1,1,5990
pos,POS-C008652,CCNc1nc(NC(C)C)nc(N(C#N)C(C)C(=O)N(CC)CC)n1,test,8,1,1,155087
pos,POS-C008654,CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1,test,8,1,1,465236
pos,POS-C008656,CCNc1nc(NCC)nc(N(C#N)CCOc2ccccc2)n1,test,8,1,1,146987
pos,POS-C008670,CCNc1ncc(S(=O)(=O)N(C)CCOC)cc1C(F)(F)F,test,7,1,1,450623
pos,POS-C008673,CCNc1nccc(N2CCN(Cc3cnoc3C)CC2)n1,test,8,1,1,111511
pos,POS-C008682,CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1,test,8,1,1,344755
pos,POS-C008683,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,test,8,1,1,409312
pos,POS-C008689,CCOC(=O)C(C)(C)c1csc(I)n1,test,8,1,1,502434
pos,POS-C008702,CCOC(=O)C(CCc1ccccc1)N[C@@H](C)C(=O)N1CC2(C[C@H]1C(=O)O)SCCS2,test,8,1,1,345060
pos,POS-C008708,CCOC(=O)C(Cc1ccccc1)Sc1nnc(N)s1,test,5,1,1,451676
pos,POS-C008715,CCOC(=O)C1(Cc2ccccc2)CCCN(C(=O)OC(C)(C)C)C1,test,5,1,1,485074
pos,POS-C008724,CCOC(=O)C1=C(C)NC(=S)NC1c1cn(CC)nc1C,test,8,1,1,75822
pos,POS-C008727,CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C,test,10,1,1,388639
pos,POS-C008728,CCOC(=O)C1=C(C)NC(SC)=NC1c1ccc(N(C)C)cc1,test,5,1,1,189799
pos,POS-C008732,CCOC(=O)C1=C(C)NC2=C(C(=O)CC(c3ccc(Cl)cc3)C2)C1c1ccc2c(c1)OCO2,test,5,1,1,384012
pos,POS-C008763,CCOC(=O)C1CCC(NC(=O)c2cn(C3CCOCC3)nn2)CC1,test,8,1,1,196064
pos,POS-C008766,CCOC(=O)C1CCCN(C(=O)CN2CCN(c3cccc(Cl)c3)C2=O)C1,test,8,1,1,263693
pos,POS-C008768,CCOC(=O)C1CCCN(C(=O)OCc2ccccc2)C1,test,5,1,1,147438
pos,POS-C008777,CCOC(=O)C1CCCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)sc2C)C1,test,8,1,1,231365
pos,POS-C008785,CCOC(=O)C1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)CC1,test,5,1,1,136593
pos,POS-C008798,CCOC(=O)C1CCN(C(=O)c2nn(-c3ccc(C)cc3)c(=O)cc2OC)CC1,test,5,1,1,320237
pos,POS-C008800,CCOC(=O)C1CCN(C(=S)Nc2cc(OC)c(Cl)cc2OC)CC1,test,5,1,1,189382
pos,POS-C008803,CCOC(=O)C1CCN(Cc2ccccc2)CC1=O,test,5,1,1,104733
pos,POS-C008806,CCOC(=O)C1CCN(S(=O)(=O)c2cc(-c3nc(C(C)(C)C)cs3)cs2)CC1,test,5,1,1,268584
pos,POS-C008832,CCOC(=O)CC1=CC(=O)N(CC(=O)NCc2ccc(OC)cc2)c2cc(C)c(C)cc2N1,test,5,1,1,550696
pos,POS-C008837,CCOC(=O)CCC(=O)N1CCC(Oc2ccc(C(F)(F)F)cn2)CC1,test,5,1,1,525402
pos,POS-C008840,CCOC(=O)CCC(=O)N1CCC(c2nnc(-c3ccccc3OC)s2)CC1,test,8,1,1,295169
pos,POS-C008844,CCOC(=O)CCC(=O)N1CCCC(Oc2nc(C)cc(C)n2)C1,test,8,1,1,194711
pos,POS-C008851,CCOC(=O)CCC(=O)NCCn1nc(C)c(-c2ccsc2)c1C,test,8,1,1,190450
pos,POS-C008859,CCOC(=O)CCCSc1nc2sc3c(c2c(=O)[nH]1)CCC3,test,8,1,1,99485
pos,POS-C008869,CCOC(=O)CN(C)C(=O)c1nnn(Cc2ccccc2F)c1-c1ccncc1,test,8,1,1,281926
pos,POS-C008881,CCOC(=O)CNC(=O)N1CCN(Cc2nc3ccc(Cl)cc3o2)CC1,test,5,1,1,182261
pos,POS-C008885,CCOC(=O)CNC(=O)c1ccnc(OC2CCSC2)c1,test,5,1,1,71844
pos,POS-C008887,CCOC(=O)CN[C@H]1CCO[C@@H]1c1ccc(F)c(F)c1,test,8,1,1,68184
pos,POS-C008888,CCOC(=O)CNc1ncncc1-c1nc(-c2ccccc2F)no1,test,5,1,1,515916
pos,POS-C008898,CCOC(=O)CSc1c(C)cnc2c1c(=O)n(C)c(=O)n2C,test,8,1,1,69437
pos,POS-C008905,CCOC(=O)Cc1cc(-c2ccccc2O)nc2ccc3ccccc3c12,test,5,1,1,348786
pos,POS-C008927,CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,test,8,1,1,291679
pos,POS-C008932,CCOC(=O)N1CCC(NC(=O)c2cc3n(n2)CCCO3)CC1,test,8,1,1,111249
pos,POS-C008935,CCOC(=O)N1CCC(NC(=O)c2nnn(-c3ccccc3)n2)CC1,test,8,1,1,144415
pos,POS-C008944,CCOC(=O)N1CCCN(S(=O)(=O)c2cn(C)c(C)n2)CC1,test,8,1,1,53201
pos,POS-C008950,CCOC(=O)N1CCN(C(=O)CCc2ccnc(N3CCOCC3)c2)CC1,test,8,1,1,271469
pos,POS-C008955,CCOC(=O)N1CCN(C(=O)Cc2csc(Nc3cccc(Cl)c3)n2)CC1,test,8,1,1,220261
pos,POS-C008969,CCOC(=O)N1CCN(CC(O)COCc2ccccc2)CC1,test,9,1,1,195665
pos,POS-C008975,CCOC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1,test,13,1,1,72621
pos,POS-C009009,CCOC(=O)[C@@]12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)[C@H]2CC(=O)NC,test,8,1,1,496939
pos,POS-C009028,CCOC(=O)[C@]1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)[C@@H]1c1ccc(NCc2ccccc2)cc1,test,4,1,1,418770
pos,POS-C009034,CCOC(=O)c1[nH]c2ccc(Br)cc2c1NC(C)=O,test,5,1,1,39168
pos,POS-C009054,CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)NCc2ccccc2)CC1,test,8,1,1,344525
pos,POS-C009057,CCOC(=O)c1c(C)n(C)c2ccc(O)cc12,test,5,1,1,44528
pos,POS-C009064,CCOC(=O)c1c(C)oc2c(CN3CCCCC3)cc(OC)c(O)c12,test,8,1,1,268010
pos,POS-C009076,CCOC(=O)c1c(NC(=O)C#Cc2ccccc2)sc(C)c1C,test,5,1,1,208201
pos,POS-C009078,CCOC(=O)c1c(NC(=O)C2CC2)sc(C(=O)N(C)C)c1C,test,8,1,1,106082
pos,POS-C009095,CCOC(=O)c1c(NC(=O)NC2CCCCC2)sc(C)c1C,test,5,1,1,464471
pos,POS-C009106,CCOC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CCC(CC)C2,test,8,1,1,315212
pos,POS-C009117,CCOC(=O)c1c(S(=O)(=O)N2CCCC2)nn(C)c1C,test,8,1,1,32156
pos,POS-C009137,CCOC(=O)c1cc(C(=O)NCc2cccc(F)c2)nn1C,test,8,1,1,92925
pos,POS-C009156,CCOC(=O)c1cc2ccccc2oc1=O,test,5,1,1,448974
pos,POS-C009157,CCOC(=O)c1cc2n(n1)C(C(F)(F)C(F)(F)F)CC(C)N2,test,15,1,2,26554
pos,POS-C009188,CCOC(=O)c1ccc(NC(=S)N2CCN(Cc3ccccc3)CC2)cc1,test,5,1,1,319953
pos,POS-C009191,CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1,test,5,1,1,110145
pos,POS-C009196,CCOC(=O)c1ccc(Oc2cc(C)nc(SC)n2)cc1,test,8,1,1,93509
pos,POS-C009202,CCOC(=O)c1cccc(NC(=O)CCOc2ccccc2)c1,test,5,1,1,215699
pos,POS-C009207,CCOC(=O)c1cccc(NC(=O)c2cnc(-c3ccccc3)nc2-c2ccncc2)c1,test,8,1,1,373786
pos,POS-C009208,CCOC(=O)c1cccc(NC(=O)c2nnn(-c3ccccc3OC)c2-c2ccccn2)c1,test,5,1,1,363279
pos,POS-C009209,CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1,test,8,1,1,482913
pos,POS-C009214,CCOC(=O)c1cccc(S(=O)(=O)N2CCCC(NS(C)(=O)=O)C2)c1,test,5,1,1,110850
pos,POS-C009217,CCOC(=O)c1ccccc1NC(=O)CCC1CCCCC1,test,5,1,1,476990
pos,POS-C009224,CCOC(=O)c1ccccc1NC(=O)Cn1cnc(C)cc1=O,test,8,1,1,131282
pos,POS-C009239,CCOC(=O)c1cn(Cc2ccccc2)nc1-c1ccccc1,test,8,1,1,246055
pos,POS-C009242,CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,test,13,1,1,507922
pos,POS-C009244,CCOC(=O)c1cn2cccc(OCc3ccc(Cl)cc3)c2n1,test,8,1,1,161215
pos,POS-C009245,CCOC(=O)c1cn[nH]c1S(=O)(=O)NCCN(C)CC,test,8,1,1,19148
pos,POS-C009252,CCOC(=O)c1cnc(SC)nc1Nc1cc(C)nn1C,test,8,1,1,47536
pos,POS-C009255,CCOC(=O)c1cnc(SC)nc1SCc1ccc(C#N)cc1,test,5,1,1,124267
pos,POS-C009260,CCOC(=O)c1cnc(SCCN2CCCCC2)nc1N,test,16,1,1,78126
pos,POS-C009263,CCOC(=O)c1cnc2c(C)cc(C)cc2c1NCCc1ccccc1,test,9,1,1,337484
pos,POS-C009270,CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12,test,8,1,1,541343
pos,POS-C009272,CCOC(=O)c1cnc2ccc(Cl)cc2c1NCc1cccnc1,test,8,1,1,203260
pos,POS-C009273,CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1ccccc1C(=O)O,test,8,1,1,274517
pos,POS-C009276,CCOC(=O)c1cnc2ccc(OCC)cc2c1Sc1nc(C)cc(C)c1C#N,test,8,1,1,332799
pos,POS-C009286,CCOC(=O)c1cnn(-c2cccc(Br)c2)c1N,test,8,1,1,23347
pos,POS-C009308,CCOC(=O)c1nc(N(Cc2ccccc2)C(C)C)c2ccccc2n1,test,8,1,1,487491
pos,POS-C009315,CCOC(=O)c1nc(NCCCN2CCN(c3cc(C)ccc3C)CC2)c2ccccc2n1,test,8,1,1,388574
pos,POS-C009325,CCOC(=O)c1nc2ccccc2nc1NC1CCC(C)CC1,test,5,1,1,227616
pos,POS-C009327,CCOC(=O)c1nccc(N2CCCC(c3ccncc3)C2)n1,test,8,1,1,180892
pos,POS-C009329,CCOC(=O)c1ncn2c1[C@@H]1CCCN1C(=O)c1cc(OC)ccc1-2,test,5,1,1,213913
pos,POS-C009345,CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1OCC(=O)Nc1ccc(C(C)C)cc1,test,5,1,1,366541
pos,POS-C009349,CCOC(=O)c1nn(-c2ccccc2Cl)c(=O)cc1OCc1ccc(C)cc1,test,8,1,1,306351
pos,POS-C009362,CCOC(=O)c1sc(-c2ccc(C)cc2)cc1NC(=S)N1CCCN(C)CC1,test,16,1,2,322898
pos,POS-C009365,CCOC(=O)c1sc(C)c(C(N)=O)c1NC1=NCCCCC1,test,8,1,1,108747
pos,POS-C009366,CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12,test,10,1,2,459258
pos,POS-C009371,CCOC(=O)c1sc(N2C(=O)C(=O)C(=C(O)c3ccc(C)c(F)c3)C2c2cccnc2)nc1C,test,10,1,2,362246
pos,POS-C009372,CCOC(=O)c1sc(N2CCN(c3ccccc3)CC2)nc1N,test,8,1,1,143479
pos,POS-C009376,CCOC(=O)c1sc(NC(=O)CCc2ccccc2)nc1C,test,8,1,1,135012
pos,POS-C009384,CCOC(=O)c1sc(NCCOCc2ccccc2)nc1C,test,16,1,2,142531
pos,POS-C009385,CCOC(=O)c1sc2nc(-c3ccncc3)[nH]c(=O)c2c1C,test,5,1,1,512525
pos,POS-C009388,CCOC(=O)c1sc2nc(CN3CCN(C)CC3)[nH]c(=O)c2c1C,test,8,1,1,149525
pos,POS-C009398,CCOC(=O)c1sc2ncnc(N3CCCC(C)C3)c2c1C,test,8,1,1,520175
pos,POS-C009408,CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1,test,16,1,1,371275
pos,POS-C009409,CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1,test,5,1,1,515133
pos,POS-C009426,CCOCC(=O)N1CCC(Oc2ccc(Cl)c(Cl)c2)C1,test,8,1,1,68031
pos,POS-C009434,CCOCC(=O)NCC1CCN(C(=O)Nc2ccccc2OC)CC1,test,8,1,1,236188
pos,POS-C009438,CCOCC1(COCC)CCC(c2[nH]ncc2CN(C)CCNC)CC1,test,8,1,1,302347
pos,POS-C009454,CCOCCCn1c(SCC(=O)NCc2ccc(C)cc2)nc2c(sc3ccccc32)c1=O,test,5,1,1,378176
pos,POS-C009462,CCOCCOc1cccc(NC(=O)C2CCCCC2C(=O)O)c1,test,8,1,1,531611
pos,POS-C009467,CCOCCSc1nnc(C)c2cnn(-c3ccc(C)c(C)c3)c12,test,8,1,1,226116
pos,POS-C009484,CCOCc1nnc(NC(=O)CSc2ccccc2)s1,test,5,1,1,451735
pos,POS-C009488,CCOP(=O)(C(=O)c1c(C)cc(C)cc1C)c1ccccc1,test,10,1,1,223182
pos,POS-C009490,CCOP(=O)(Cc1ccc(C(=O)Nc2ccc(Br)cc2C#N)cc1)OCC,test,15,1,1,251204
pos,POS-C009517,CCOc1c2c(c(CSc3nc4ccccc4c(=O)n3CC)c(OCC)c1OCC)C(=O)OC2,test,8,1,1,378825
pos,POS-C009519,CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(F)c1)C2,test,5,1,1,363662
pos,POS-C009521,CCOc1cc(-c2ccc(O)cc2)cc(=O)c2c(C)oc(C)c12,test,10,1,1,247699
pos,POS-C009526,CCOc1cc(/C=N/Nc2ccccc2C(=O)O)ccc1OC(C)C,test,5,1,1,259284
pos,POS-C009538,CCOc1cc(C(=O)NC2CC2)cc(Cl)c1O,test,5,1,1,26339
pos,POS-C009546,CCOc1cc(C(=O)Nc2cccc(N3CCCC3=O)c2)cc(OCC)c1OCC,test,8,1,1,357742
pos,POS-C009568,CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1,test,8,1,1,399720
pos,POS-C009569,CCOc1cc(CNC(=O)C(C)n2nc(C3CC3)ccc2=O)ccn1,test,8,1,1,225953
pos,POS-C009571,CCOc1cc(CNC(=O)c2cn(-c3ccc(C)c(C)c3)nn2)ccc1OC,test,5,1,1,318424
pos,POS-C009576,CCOc1cc(CNCC2CCNCC2)ccc1Oc1nnnn1-c1ccccc1,test,8,1,1,343633
pos,POS-C009581,CCOc1cc(CNc2ncn[nH]2)cc(Br)c1OCC,test,8,1,1,507948
pos,POS-C009599,CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CC1CCS(=O)(=O)C1,test,8,1,1,357792
pos,POS-C009610,CCOc1cc(S(=O)(=O)NC2CCCC2)c(OCC)cc1C,test,8,1,1,521340
pos,POS-C009611,CCOc1cc(S(=O)(=O)NCC2CCCO2)c(OCC)cc1C,test,9,1,1,154013
pos,POS-C009621,CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C,test,9,1,1,497983
pos,POS-C009626,CCOc1ccc(-c2c(C)sc3nc(=O)cc(C)n23)cc1,test,14,1,1,126913
pos,POS-C009627,CCOc1ccc(-c2cc(=O)n(CC(=O)NCC3CCCO3)cn2)cc1,test,5,1,1,262473
pos,POS-C009637,CCOc1ccc(-c2ccc(=O)n(CCNC(=O)NC3CCCCC3)n2)cc1,test,8,1,1,324310
pos,POS-C009643,CCOc1ccc(-c2ccc(OCCNS(=O)(=O)c3ccccc3Cl)nn2)cc1,test,8,1,1,281463
pos,POS-C009647,CCOc1ccc(-c2cccc(NC(=O)c3cccs3)c2)nn1,test,8,1,1,162336
pos,POS-C009651,CCOc1ccc(-c2csc(NC(=O)CS(=O)(=O)c3ccc(Cl)cc3)n2)cc1,test,8,1,1,242969
pos,POS-C009654,CCOc1ccc(-c2nc(-c3ccc(NS(=O)(=O)c4cccs4)cc3)no2)cc1,test,4,1,1,276806
pos,POS-C009656,CCOc1ccc(-c2nc(Cn3cnc4c(oc5ccccc54)c3=O)c(C)o2)cc1OC,test,5,1,1,363122
pos,POS-C009666,CCOc1ccc(-c2noc(Cn3nc(-c4cccc(OC)c4)ccc3=O)n2)cc1,test,5,1,1,331984
pos,POS-C009669,CCOc1ccc(-c2oncc2-c2ccc(OC)cc2)c(O)c1,test,5,1,1,208331
pos,POS-C009674,CCOc1ccc(-n2ccc(=O)c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)n2)cc1,test,8,1,1,364979
pos,POS-C009709,CCOc1ccc(C(=O)NC2CCC(Oc3ncc(F)cn3)CC2)cn1,test,4,1,1,220688
pos,POS-C009714,CCOc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,test,5,1,1,385135
pos,POS-C009715,CCOc1ccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,test,8,1,1,375487
pos,POS-C009731,CCOc1ccc(C(=O)Nc2cccc3ccc(C)nc23)cc1,test,5,1,1,246016
pos,POS-C009732,CCOc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1,test,7,1,1,258938
pos,POS-C009735,CCOc1ccc(C(=O)c2ccccc2C(=O)O)cc1OCC,test,5,1,1,473394
pos,POS-C009736,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)NCc1ccco1,test,5,1,1,526343
pos,POS-C009738,CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)n1ccc(C)n1,test,16,1,2,148431
pos,POS-C009745,CCOc1ccc(C(CNC(=O)c2cccc(OC)c2)c2c[nH]c3ccccc23)cc1OC,test,5,1,1,392330
pos,POS-C009758,CCOc1ccc(C2C(C(=O)OC)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)cc1,test,5,1,1,393051
pos,POS-C009760,CCOc1ccc(C2CCCN2C(=O)Cn2ccc(C(=O)O)n2)cc1,test,5,1,1,221600
pos,POS-C009766,CCOc1ccc(CC(=O)N2CCC(c3nncn3C)CC2)cc1,test,8,1,1,476618
pos,POS-C009774,CCOc1ccc(CC(=O)NCC(c2ccco2)N(C)C)cc1,test,8,1,1,230865
pos,POS-C009781,CCOc1ccc(CC(=O)NCc2ccc3c(c2)cc(C)n3C)cc1,test,8,1,1,317593
pos,POS-C009791,CCOc1ccc(CC(=O)Nc2nccs2)cc1OCC,test,8,1,1,99342
pos,POS-C009794,CCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)n2C)cc1OCC,test,8,1,1,360624
pos,POS-C009798,CCOc1ccc(CN2CCN(C(=O)c3cccn3C)CC2)cn1,test,5,1,1,476608
pos,POS-C009808,CCOc1ccc(CNC(=O)c2cc3c(s2)CCCC3)cc1,test,13,1,2,222588
pos,POS-C009813,CCOc1ccc(CNCCCn2ccnc2)cc1Br,test,8,1,1,105052
pos,POS-C009814,CCOc1ccc(CNCCN2CCOCC2)cc1Br,test,8,1,1,111985
pos,POS-C009820,CCOc1ccc(CNc2ccc(CNc3ncn[nH]3)cc2)cc1,test,10,1,1,221986
pos,POS-C009824,CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2Cl)cc1,test,10,1,1,545556
pos,POS-C009843,CCOc1ccc(N2CC(NC(=O)NC3CCCCC3C)CC2=O)cc1,test,8,1,1,300214
pos,POS-C009845,CCOc1ccc(N2CC(c3nc4ccc(C)cc4[nH]3)CC2=O)cc1,test,16,1,2,284894
pos,POS-C009846,CCOc1ccc(N2CCN(C(=O)NC3CCCC3)CC2)nn1,test,8,1,1,153739
pos,POS-C009848,CCOc1ccc(N=Cc2c(OC)ccc3ccccc23)cc1,test,5,1,1,482189
pos,POS-C009849,CCOc1ccc(NC(=NC(C)=O)Nc2nc(C)cc(C)n2)cc1,test,8,1,1,184739
pos,POS-C009861,CCOc1ccc(NC(=O)CC(C)O)cc1,test,10,1,1,30952
pos,POS-C009863,CCOc1ccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)Nc2cccc(Cl)c2)cc1,test,5,1,1,379384
pos,POS-C009865,CCOc1ccc(NC(=O)CCSc2nnc(C)s2)cc1,test,5,1,1,68920
pos,POS-C009869,CCOc1ccc(NC(=O)CSc2ccc(S(=O)(=O)c3ccccc3)nn2)cc1,test,5,1,1,280434
pos,POS-C009870,CCOc1ccc(NC(=O)CSc2nc(=O)c3c([nH]2)CCC3)cc1,test,5,1,1,176144
pos,POS-C009877,CCOc1ccc(NC(=O)Cn2c(N3CCOCC3)nc3cc(C)n(C)c3c2=O)cc1,test,8,1,1,342567
pos,POS-C009884,CCOc1ccc(NC(=O)N2CCCC(c3nnc(C)o3)C2)cc1,test,8,1,1,188456
pos,POS-C009924,CCOc1ccc(Oc2ccc(NC(=O)C(C)CN)cc2)cc1,test,10,1,1,224365
pos,POS-C009932,CCOc1ccc(S(=O)(=O)N2CC(Cn3ccnc3)C2)cc1F,test,8,1,1,98864
pos,POS-C009939,CCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1C,test,5,1,1,222781
pos,POS-C009942,CCOc1ccc(S(=O)(=O)NCC(=O)O)cn1,test,5,1,1,441390
pos,POS-C009947,CCOc1ccc(S(=O)(=O)Nc2cccc(N3CCCS3(=O)=O)c2)cc1,test,5,1,1,180594
pos,POS-C009957,CCOc1ccc([C@@H]2C[C@H]2NC(=O)N2CC(=O)N(C)C(C)C2)cc1,test,5,1,1,233276
pos,POS-C009965,CCOc1ccc2c(c1)c(=O)c(C(=O)c1ccc(CC)cc1)cn2CC(=O)Nc1ccccc1OC,test,8,1,1,553383
pos,POS-C009968,CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2n1,test,8,1,1,357253
pos,POS-C009970,CCOc1ccc2cc(S(=O)(=O)N3CCCCCC3)ccc2c1,test,8,1,1,229802
pos,POS-C009976,CCOc1ccc2ccccc2c1C(=O)N1C[C@H](O)C[C@H](O)C1,test,5,1,1,222837
pos,POS-C009978,CCOc1ccc2ccccc2c1C(=O)NC1CCCCCC1,test,8,1,1,295872
pos,POS-C009981,CCOc1ccc2ccccc2c1C(=O)NCC1CCN(C(C)C)CC1,test,8,1,1,345015
pos,POS-C009992,CCOc1ccc2ccccc2c1CNCCCN(CC)CC,test,8,1,1,300783
pos,POS-C010002,CCOc1ccc2nc(NC(=O)c3ccccc3C)sc2c1,test,10,1,2,164485
pos,POS-C010009,CCOc1ccc2nc(S(N)(=O)=O)sc2c1,test,5,1,1,439574
pos,POS-C010012,CCOc1ccc2nc(Sc3ncccc3C(=O)O)sc2c1,test,8,1,1,84112
pos,POS-C010013,CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,test,29,1,1,90369
pos,POS-C010020,CCOc1cccc(/C=N/NC(=O)COc2ccc3ccccc3c2)c1,test,5,1,1,308616
pos,POS-C010025,CCOc1cccc(CN2CCc3nc(N4CCN(c5ccccc5)CC4)ncc3C2)c1,test,5,1,1,387965
pos,POS-C010026,CCOc1cccc(CNC(=O)CCc2nnc3c4cc(-c5ccccc5)nn4ccn23)c1,test,5,1,1,376099
pos,POS-C010038,CCOc1cccc(NC(=O)NC2(C)CCC(F)(F)CC2)n1,test,8,1,1,107827
pos,POS-C010044,CCOc1cccc(S(=O)(=O)NC(=O)C(C)n2ccc(C(F)(F)F)n2)c1,test,5,1,1,513297
pos,POS-C010045,CCOc1cccc2[nH]cc(CC(=O)NCC3(c4ccccn4)CCC3)c12,test,8,1,1,339345
pos,POS-C010051,CCOc1cccc2sc(N3CCN(c4nc(C(F)F)cc(=O)[nH]4)CC3)nc12,test,5,1,1,212854
pos,POS-C010054,CCOc1ccccc1-c1cc(=O)c2ccc(NC(=O)c3ccncc3)cc2o1,test,8,1,1,348221
pos,POS-C010075,CCOc1ccccc1C(=O)N1CCC(n2c(=O)[nH]c3ncccc3c2=O)CC1,test,8,1,1,313956
pos,POS-C010080,CCOc1ccccc1C(=O)N1CCCC1C(=O)Nc1cccc(C(=O)NC)c1,test,8,1,1,339674
pos,POS-C010083,CCOc1ccccc1C(=O)N1CCN(C)c2nc(OC)ccc21,test,8,1,1,221022
pos,POS-C010090,CCOc1ccccc1C(=O)N1c2ccccc2CC1C(N)=O,test,5,1,1,210406
pos,POS-C010100,CCOc1ccccc1C(=O)NCCN1CCc2sccc2C1,test,8,1,1,475140
pos,POS-C010105,CCOc1ccccc1C(=O)NCc1coc(-c2ccc(OC(F)F)c(OC(C)C)c2)n1,test,13,1,1,353219
pos,POS-C010114,CCOc1ccccc1C(=O)Nc1cccc(NC(=O)c2ccccc2)c1,test,8,1,1,331587
pos,POS-C010126,CCOc1ccccc1CNC(=O)Cn1c(CC)nc2onc(C)c2c1=O,test,5,1,1,260438
pos,POS-C010128,CCOc1ccccc1CNC(=O)NC1CCC(C(=O)NC)CC1,test,8,1,1,236030
pos,POS-C010133,CCOc1ccccc1N1C(=O)C2C3C=CC(C4CC34)C2C1=O,test,5,1,1,250695
pos,POS-C010134,CCOc1ccccc1N1CCN(C(=O)Cc2cc3ccccc3c(=O)[nH]2)CC1,test,8,1,1,354803
pos,POS-C010148,CCOc1ccccc1NC(=O)Cn1nc(C2CC2)ccc1=O,test,5,1,1,175838
pos,POS-C010149,CCOc1ccccc1NC(=O)N(CCOC)Cc1ccsc1,test,13,1,2,186948
pos,POS-C010156,CCOc1ccccc1NC(=O)N1CCN(Cc2nnnn2-c2ccc(F)c(F)c2)CC1,test,5,1,1,315230
pos,POS-C010161,CCOc1ccccc1NC(=O)NCc1cc(C)nc(N(C)C)n1,test,5,1,1,191283
pos,POS-C010174,CCOc1ccccc1OCC(=O)N/N=C(\C)c1cccs1,test,8,1,1,134981
pos,POS-C010180,CCOc1ccccc1S(=O)(=O)N1C2CCC1CC(SC)C2,test,8,1,1,520895
pos,POS-C010186,CCOc1ccccc1S(=O)(=O)Nc1cccc(-c2cnc3n2CCC3)c1,test,7,1,1,285023
pos,POS-C010193,CCOc1ccnc(N[C@@H]2CCN(c3nc(C(=O)N(C)C)nc(C)c3C)C2)n1,test,8,1,1,270755
pos,POS-C010201,CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1,test,4,1,1,405271
pos,POS-C010202,CCOc1cn(-c2ccccc2)nc1C(=O)N1CCN(c2ncccn2)CC1,test,8,1,1,288119
pos,POS-C010208,CCOc1cnc(-c2noc(C3CCN(S(=O)(=O)NC)CC3)n2)cn1,test,8,1,1,76233
pos,POS-C010209,CCOc1coc(C(=O)NCCCc2ccccc2)cc1=O,test,8,1,1,468910
pos,POS-C010225,CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C#N)cc1,test,13,1,1,374111
pos,POS-C010234,CCOc1ncccc1-c1noc(C(NC(C)=O)C2CCCC2)n1,test,8,1,1,188517
pos,POS-C010238,CCOc1ncccc1C(=O)N1CCC(Oc2nccnc2C#N)C1,test,8,1,1,169131
pos,POS-C010240,CCOc1ncccc1C(=O)N1CCN(Cc2ccccc2)CC1,test,8,1,1,480469
pos,POS-C010243,CCOc1ncccc1C(=O)Nc1sc(C)c(C)c1C(=O)OC,test,5,1,1,135209
pos,POS-C010250,CCOc1ncccc1CN(C)C(=O)c1ccc(OC)nc1OC,test,8,1,1,183954
pos,POS-C010251,CCOc1ncccc1CN(C)C(=O)c1ccc2c(c1)OCO2,test,8,1,1,171694
pos,POS-C010266,CCOc1ncccc1S(=O)(=O)NC(=O)c1ccc(-n2cnnc2)cc1,test,5,1,1,461959
pos,POS-C010271,CCOc1nccnc1N1CCC(NC(=O)c2ccc(C#N)cc2)C1,test,8,1,1,215082
pos,POS-C010274,CCOc1nccnc1NC1CCN(C(=O)c2ccnn2CC)CC1,test,8,1,1,193646
pos,POS-C010298,CCS(=O)(=O)N1CCC(NC(=O)NCc2ccc(F)cc2C(F)(F)F)CC1,test,8,1,1,463555
pos,POS-C010307,CCS(=O)(=O)N1CCN(C(=O)N2CCOCC2)CC1,test,8,1,1,19245
pos,POS-C010321,CCS(=O)(=O)NCC1CCN(Cc2ccccc2SC)CC1,test,8,1,1,154062
pos,POS-C010341,CCS(=O)(=O)c1ccc(Oc2cc(O[C@@H](C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1,test,8,1,1,318750
pos,POS-C010345,CCS(=O)(=O)c1ccccc1C(=O)Nc1ccccc1-c1nc2ccccc2[nH]1,test,8,1,1,330566
pos,POS-C010359,CCSCc1cccc(NC(=O)c2cc(C(C)C)n(C)n2)c1,test,8,1,1,190686
pos,POS-C010361,CCSc1ccc(-c2nn(-c3ccccc3)cc2C=O)cc1,test,5,1,1,527903
pos,POS-C010364,CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2,test,16,1,1,344554
pos,POS-C010365,CCSc1cccc(C(=O)Nc2ccc3nc(C)sc3c2)c1,test,13,1,2,164893
pos,POS-C010370,CCSc1cccnc1C(=O)N1CCC(C)(C#N)CC1,test,8,1,1,103530
pos,POS-C010374,CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2,test,10,1,2,190802
pos,POS-C010375,CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccs3)c2n1,test,8,1,1,232501
pos,POS-C010378,CCSc1nc2ncc(-c3ccnc(N4CCN(C)CC4)n3)c(C)n2n1,test,5,1,1,189251
pos,POS-C010381,CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(Br)cc2)n1,test,5,1,1,257879
pos,POS-C010392,CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cn(CC)cn3)CC2)s1,test,8,1,1,514893
pos,POS-C010396,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,test,21,1,1,414606
pos,POS-C010402,CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c(C)nc2cc(=O)[nH]n2c1C,test,5,1,1,195983
pos,POS-C010410,CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C1=O,test,8,1,1,428029
pos,POS-C010416,CC[C@@H](C)[C@H](NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,test,5,1,1,270978
pos,POS-C010424,CC[C@@H](C)[C@H](NC(=O)[C@H](C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,test,5,1,1,525602
pos,POS-C010427,CC[C@@H](C)[C@H](NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,test,5,1,1,142482
pos,POS-C010446,CC[C@@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC,test,7,1,1,490834
pos,POS-C010463,CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,test,16,1,1,352528
pos,POS-C010473,CC[C@H](C(=O)N1CCCC[C@H]1C(=O)O)c1cc(OC)c(OC)c(OC)c1,test,8,1,1,271015
pos,POS-C010486,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,test,4,1,1,419744
pos,POS-C010489,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,5,1,1,197813
pos,POS-C010494,CC[C@H](C)[C@H](NC(=O)C(C)N1CCC(Cc2ccccc2)CC1)C(=O)O,test,8,1,1,326625
pos,POS-C010498,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,test,8,1,1,423589
pos,POS-C010508,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,test,4,1,1,420115
pos,POS-C010513,CC[C@H](C)[C@H](NC(C)=O)C(=O)N1CCC(c2noc(-c3ccccc3OC)n2)CC1,test,8,1,1,345246
pos,POS-C010529,CC[C@H](Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1,test,5,1,1,341332
pos,POS-C010530,CC[C@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,test,16,1,1,329295
pos,POS-C010531,CC[C@H](Nc1ncnc2nc[nH]c12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1,test,7,1,1,348159
pos,POS-C010550,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N(C)C)[C@H]2O)[C@@H](CCN2CCCCC2)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CN1CCCCC1,test,5,1,1,420468
pos,POS-C010552,CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,test,24,1,1,423060
pos,POS-C010553,CC[C@H]1OC(=O)C[C@@H](OC(C)=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O3)[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC,test,8,1,1,425732
pos,POS-C010555,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,test,8,1,1,401414
pos,POS-C010556,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,test,5,1,1,421848
pos,POS-C010561,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O,test,13,1,1,499408
pos,POS-C010573,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C=O)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1,test,4,1,1,422882
pos,POS-C010575,CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32,test,5,1,1,381122
pos,POS-C010589,CCc1[nH]nc(NC(=O)c2cc(C(C)C)oc2C)c1C,test,8,1,1,108322
pos,POS-C010599,CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N(C)C)c1C#N,test,5,1,1,479315
pos,POS-C010611,CCc1c(C(=O)NN2C(=O)C3C4CCC(O4)C3C2=O)csc1C,test,5,1,1,135160
pos,POS-C010624,CCc1c(C(=O)Nc2cccnc2Cl)nnn1-c1ccccc1,test,10,1,2,120158
pos,POS-C010639,CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12,test,8,1,1,171639
pos,POS-C010640,CCc1c(C(=O)n2nc(C)cc2C)nnn1-c1ccc(OC(F)F)cc1,test,8,1,1,166455
pos,POS-C010642,CCc1c(C)[nH]c(SCCOc2ccc(OC(C)C)cc2)nc1=O,test,5,1,1,231023
pos,POS-C010644,CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,test,16,1,1,521006
pos,POS-C010645,CCc1c(C)c(C#N)c2nc3ccccc3n2c1NCC1CCCO1,test,6,1,1,539526
pos,POS-C010648,CCc1c(C)nc(C)nc1N1CCN(c2nc(C)cc(C)n2)CC1,test,8,1,1,235492
pos,POS-C010649,CCc1c(C)nc(C2CC2)nc1N1CCN(c2c(C)c(C)nc3ncnn23)CC1,test,8,1,1,324679
pos,POS-C010652,CCc1c(C)nc2ccccc2c1C(=O)O,test,6,1,1,40742
pos,POS-C010657,CCc1c(C)ncnc1N1CCN(c2ncc(C#N)cc2Cl)CC1,test,8,1,1,174253
pos,POS-C010659,CCc1c(C)sc(NC(=O)C2C(C)(C)C2(C)C)c1C(=O)OC,test,5,1,1,471339
pos,POS-C010669,CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC,test,7,1,1,406962
pos,POS-C010670,CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,test,5,1,1,331722
pos,POS-C010690,CCc1cc(=O)n2nc(N(C)CC3CCN(c4ccncc4)CC3)sc2n1,test,6,1,1,266081
pos,POS-C010692,CCc1cc(=O)nc(N2CCN(c3ccccc3Cl)CC2)[nH]1,test,8,1,1,136951
pos,POS-C010722,CCc1cc(C(=O)O)cc(=O)[nH]1,test,8,1,1,438997
pos,POS-C010736,CCc1cc(CNC(=O)NC2CCN(C3CCCC3)CC2)[nH]n1,test,5,1,1,197520
pos,POS-C010739,CCc1cc(N2CC3CN(c4ncnc(C)c4C)CC3C2)ncn1,test,6,1,1,232221
pos,POS-C010742,CCc1cc(N2CCC(NCc3ccc4nc[nH]c4c3)CC2)ncn1,test,5,1,1,265932
pos,POS-C010749,CCc1cc(N2CCCC(CCC(=O)O)C2)ncn1,test,12,1,1,76679
pos,POS-C010750,CCc1cc(N2CCCC(Nc3cc(COC)nc(C(C)(C)C)n3)C2)ncn1,test,8,1,1,544084
pos,POS-C010760,CCc1cc(N2CCN(c3ccnc(C)n3)CC2)nc(SC)n1,test,8,1,1,520771
pos,POS-C010762,CCc1cc(N2CCN(c3nccc(N4CCCC4)n3)CC2)ncn1,test,8,1,1,234146
pos,POS-C010764,CCc1cc(N2CCOC(C(=O)N3CCOCC3)C2)ncn1,test,6,1,1,111153
pos,POS-C010781,CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1,test,4,1,1,422130
pos,POS-C010782,CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CN(C3CCN(C)CC3)CC4)n[nH]c2c1,test,5,1,1,394319
pos,POS-C010788,CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCCCC2)c1O,test,15,1,1,365380
pos,POS-C010794,CCc1cc2c(N3CCC(C(=O)NC(C)(C)C)C3)ncnc2s1,test,8,1,1,193446
pos,POS-C010797,CCc1cc2c(N3CCN(c4ccccn4)CC3)ncnc2s1,test,8,1,1,177743
pos,POS-C010805,CCc1cc2c(cc(C(=O)NCc3cccs3)n2C)s1,test,8,1,1,457453
pos,POS-C010807,CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,test,5,1,1,398258
pos,POS-C010808,CCc1cc2c(cc1CC)CC(NC[C@H](O)c1ccc(O)c3[nH]c(=O)ccc13)C2,test,32,1,1,368651
pos,POS-C010818,CCc1ccc(-c2ccc(SCc3ccccn3)nn2)cc1,test,8,1,1,207858
pos,POS-C010821,CCc1ccc(-c2csc(Nc3ccc(S(=O)(=O)Nc4cc(OC)nc(OC)n4)cc3)n2)cc1,test,5,1,1,547042
pos,POS-C010824,CCc1ccc(-c2nc3ccccn3c2CNCc2ccc(OC)cc2)cc1,test,8,1,1,548927
pos,POS-C010829,CCc1ccc(-n2cc(C(=O)O)nn2)cc1,test,8,1,1,11742
pos,POS-C010830,CCc1ccc(-n2cc(C(=O)OC)c3ccccc3c2=O)cc1,test,7,1,1,244246
pos,POS-C010837,CCc1ccc(/C=N/NC(=O)c2cccc(N(C)C)c2)s1,test,8,1,1,139749
pos,POS-C010851,CCc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1,test,5,1,1,134832
pos,POS-C010858,CCc1ccc(C(=O)Nc2cc(-c3ccn[nH]3)sc2C)cc1,test,9,1,1,168533
pos,POS-C010864,CCc1ccc(C(C)NC(=O)c2ccnc3c(NC(C)=O)cccc23)cc1,test,5,1,1,335994
pos,POS-C010888,CCc1ccc(Cc2ccc3c(c2)[C@]2(OC3)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,test,10,1,1,490700
pos,POS-C010892,CCc1ccc(N2C(=O)CC(Cn3nc(C)cc3C)C2=O)cc1,test,9,1,1,530649
pos,POS-C010895,CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,test,8,1,1,495636
pos,POS-C010897,CCc1ccc(NC(=O)COc2ccccc2-c2ccccc2)cc1,test,8,1,1,333148
pos,POS-C010907,CCc1ccc(NC(=O)Nc2ccccc2)cc1,test,21,1,1,93227
pos,POS-C010909,CCc1ccc(NC(=O)c2c(C)oc3ncn(C4CCCCC4)c(=O)c23)cc1,test,8,1,1,339491
pos,POS-C010925,CCc1ccc(OCC(=O)Nc2ccc(-c3nc4ccccc4o3)c(O)c2)cc1,test,5,1,1,349247
pos,POS-C010930,CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,test,5,1,1,488151
pos,POS-C010934,CCc1ccc(S(=O)(=O)N2CC(Oc3cc(C)oc(=O)c3)C2)cc1,test,5,1,1,178172
pos,POS-C010942,CCc1ccc(S(=O)(=O)NCc2nccc(N3CCCC3)n2)cc1,test,7,1,1,188329
pos,POS-C010958,CCc1ccc2occ(C(=O)N3CCCCC3C(=O)NC)c2c1,test,5,1,1,224360
pos,POS-C010965,CCc1cccc(C)c1NC(=O)CC(NCc1ccccc1)C(=O)O,test,8,1,1,483892
pos,POS-C010975,CCc1cccc(C)c1NC(=S)NC(=O)c1cc2ccccc2o1,test,8,1,1,246156
pos,POS-C010982,CCc1cccc(CC(=O)NC[C@H]2CNC[C@@H]2c2cncn2C)c1,test,8,1,1,268801
pos,POS-C010995,CCc1cccc(NC(=O)N2CCc3nc4cc(-c5ccccc5)[nH]n4c(=O)c3C2)c1,test,5,1,1,364866
pos,POS-C011002,CCc1cccc2c(CC(=O)O)c[nH]c12,test,5,1,1,449601
pos,POS-C011004,CCc1cccc2c1N(C)Cc1cc3c(cc1-2)OCO3,test,8,1,1,169403
pos,POS-C011009,CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,test,5,1,1,185461
pos,POS-C011011,CCc1cccc2sc(N3CCOC(C(=O)NC4CC4)C3)nc12,test,8,1,1,525544
pos,POS-C011012,CCc1cccc2sc(NC(=O)c3ccc(Cl)s3)nc12,test,8,1,1,56276
pos,POS-C011013,CCc1cccc2sc(NCCCN3CCCC3=O)nc12,test,13,1,2,146103
pos,POS-C011017,CCc1ccccc1-n1nnnc1SCC(=O)NCCc1c[nH]c2cc(OC)ccc12,test,13,1,1,338451
pos,POS-C011020,CCc1ccccc1CC(=O)NC1CCOC2(C1)CC(C(=O)O)C2,test,5,1,1,267969
pos,POS-C011040,CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC(C(C)(C)C)C2,test,6,1,1,396152
pos,POS-C011045,CCc1ccccc1NC(=O)c1ncc(-c2ccc(OC)cc2)o1,test,5,1,1,246365
pos,POS-C011062,CCc1cccnc1NC(=O)C1CCCN1C(=O)CC(C)(C)C,test,8,1,1,235799
pos,POS-C011064,CCc1cccnc1NC(=O)c1cc(C(C)C)n(C)n1,test,8,1,1,514437
pos,POS-C011065,CCc1ccn2ccnc2c1N1CCCN([C@@H](CC(N)=O)C2CCN(C(=O)[C@H]3C[C@@H]4CC[C@H]3O4)CC2)CC1,test,8,1,1,404254
pos,POS-C011073,CCc1cn2c(n1)CC(C(=O)O)CC2,test,6,1,1,503001
pos,POS-C011074,CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,test,8,1,1,103217
pos,POS-C011082,CCc1cnc(N2CCC(N3CC(=O)N(C4CC4)C3=O)CC2)nc1,test,10,1,1,191257
pos,POS-C011084,CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1,test,8,1,1,338620
pos,POS-C011088,CCc1cnc(N2CCN(CC(C)(O)C(F)(F)F)CC2)s1,test,7,1,1,50924
pos,POS-C011091,CCc1cnc(N2CCN(c3ccc(N(C)C)nn3)CC2)nc1,test,8,1,1,151811
pos,POS-C011099,CCc1cnc(OC2CCN(C(=O)Nc3ccccc3F)CC2)nc1,test,5,1,1,220667
pos,POS-C011101,CCc1cnc(OC2CCN(C(=O)c3cncc(F)c3)CC2)nc1,test,5,1,1,174949
pos,POS-C011104,CCc1cnc(OC2CCN(Cc3ncnn3C)CC2)nc1,test,13,1,1,111349
pos,POS-C011107,CCc1cnc(OC2CCN(c3ncc(F)cn3)CC2)nc1,test,5,1,1,458729
pos,POS-C011116,CCc1cncnc1N1CCN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)CC1,test,5,1,1,479627
pos,POS-C011120,CCc1csc(-c2ccc(N3CCN(C(=O)c4ccc(C#N)cc4F)CC3)nc2)n1,test,8,1,1,331296
pos,POS-C011122,CCc1csc(-n2cc(C(=O)N3CCC4OCCN(C)C4C3)cn2)n1,test,8,1,1,470521
pos,POS-C011129,CCc1n[nH]c(=O)c(CNC(=O)N2CCCN(C(C)=O)CC2)c1CC,test,5,1,1,196703
pos,POS-C011138,CCc1nc(-c2cccc(-c3noc(CNS(=O)(=O)c4ccccc4)n3)c2)cs1,test,8,1,1,278372
pos,POS-C011143,CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)Nc4ccc(F)c(Cl)c4)C3)c2)no1,test,5,1,1,538214
pos,POS-C011145,CCc1nc(-n2cccc2)sc1C(=O)NCc1ccccc1Cl,test,8,1,1,163469
pos,POS-C011152,CCc1nc(C(=O)O)c(C)o1,test,5,1,1,434632
pos,POS-C011160,CCc1nc(C(C)NC(=O)c2ccc3c(c2)CCN3C(C)=O)n[nH]1,test,8,1,1,184609
pos,POS-C011167,CCc1nc(C)cc(N2CCC3(NC(=O)CN4CCCCCC4=O)CCCC23)n1,test,5,1,1,346514
pos,POS-C011169,CCc1nc(C)cn1S(=O)(=O)c1ccc(Cl)c2ccccc12,test,8,1,1,461729
pos,POS-C011172,CCc1nc(C2CCCCN2c2ncnc3sc(C)c(C)c23)no1,test,8,1,1,184877
pos,POS-C011177,CCc1nc(CC(=O)NC(CO)c2ccccc2)cs1,test,5,1,1,99099
pos,POS-C011180,CCc1nc(CN2CCN(C(=O)c3c(C)nn(C)c3C)CC2)cs1,test,6,1,1,526616
pos,POS-C011192,CCc1nc(N2CCC(C(N)=O)CC2)c2oc3ccccc3c2n1,test,11,1,1,218586
pos,POS-C011195,CCc1nc(NC(=O)NCC2CCCO2)sc1C,test,8,1,1,32041
pos,POS-C011199,CCc1nc(OCC(=O)N(CC)c2ccccc2)c2ccccc2n1,test,8,1,1,284994
pos,POS-C011209,CCc1nc2c(NC(=O)c3ccc(Cl)s3)cccn2n1,test,8,1,1,36628
pos,POS-C011218,CCc1nc2cc(-c3noc(Cc4c[nH]c5ccccc45)n3)ccc2o1,test,8,1,1,275720
pos,POS-C011223,CCc1nc2ccc(C(=O)N3CCC4(CC3)OC(=O)c3ccccc34)cc2s1,test,8,1,1,331621
pos,POS-C011226,CCc1nc2ccc(Cl)cn2c1C(=O)N1CCCC(c2ccn[nH]2)C1,test,8,1,1,216244
pos,POS-C011229,CCc1nc2ccc(Cl)cn2c1C(=O)O,test,8,1,1,8851
pos,POS-C011243,CCc1nc2sc(C(c3ccco3)N3CCCC(C)C3)c(O)n2n1,test,8,1,1,188266
pos,POS-C011246,CCc1nc2sc(C)nn2c1S(=O)(=O)N1CCOCC1,test,8,1,1,17636
pos,POS-C011253,CCc1nccn1Cc1cn(Cc2cn3cc(Cl)ccc3n2)nn1,test,8,1,1,125888
pos,POS-C011262,CCc1ncnc(N(C)CC2CCN(c3ncnc4nc[nH]c34)CC2)c1F,test,8,1,1,475825
pos,POS-C011268,CCc1ncnc(N2CC3CN(Cc4sc(C)nc4C)CC3C2)c1F,test,8,1,1,230498
pos,POS-C011271,CCc1ncnc(N2CCC(COc3ccc(F)cn3)C2)c1F,test,8,1,1,133784
pos,POS-C011273,CCc1ncnc(N2CCC(NS(=O)(=O)C3CC3)CC2)c1F,test,8,1,1,76613
pos,POS-C011283,CCc1ncnc(N2CCN(C(=O)C3CCCO3)CC2)c1F,test,8,1,1,108077
pos,POS-C011288,CCc1ncnc(N2CC[C@H]3CN(C(=O)c4ccnn4C)C[C@H]3C2)c1F,test,6,1,1,227262
pos,POS-C011290,CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F,test,16,1,2,458697
pos,POS-C011292,CCc1ncnc(NCc2cn(-c3cccs3)nn2)c1F,test,8,1,1,40217
pos,POS-C011299,CCc1ncnc(OC2CCN(C(=O)c3ccccc3C(=O)c3ccccc3)C2)c1F,test,8,1,1,363570
pos,POS-C011302,CCc1ncncc1C(=O)NC1CCCCNC1=O,test,5,1,1,49243
pos,POS-C011319,CCc1nn(C)cc1C(=O)O,test,9,1,1,557849
pos,POS-C011324,CCc1nn(C)cc1NC(=O)N1CCNC(=O)C1,test,5,1,1,18066
pos,POS-C011328,CCc1nn(C)cc1NC(=O)c1ccc2c(c1)CCN2C(C)=O,test,7,1,1,180884
pos,POS-C011336,CCc1nn2c(=O)cc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc2s1,test,5,1,1,158196
pos,POS-C011337,CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1,test,5,1,1,549369
pos,POS-C011349,CCc1nnc(-c2cccc(OCC(=O)Nc3ccccc3C)c2)o1,test,8,1,1,533726
pos,POS-C011374,CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3nn(CC)cc3Cl)cc2)s1,test,5,1,1,129962
pos,POS-C011396,CCc1nnc2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cn12,test,5,1,1,59082
pos,POS-C011401,CCc1noc(-c2cccnc2N2CCCN(Cc3ccc(Br)cc3)CC2)n1,test,8,1,1,316737
pos,POS-C011404,CCc1noc(C)c1C(=O)Nc1nc(-c2cccc(Cl)c2)c(C)s1,test,5,1,1,163429
pos,POS-C011418,CCc1nocc1CN(C)C(C)c1nnc(-c2cccc(C)c2)o1,test,5,1,1,225327
pos,POS-C011419,CCc1nocc1CNc1ccc2c(c1)CCCC(=O)N2,test,5,1,1,137780
pos,POS-C011424,CCc1nsc(N2C[C@@H](OC)C[C@@H]2c2nnc(C)o2)n1,test,5,1,1,30649
pos,POS-C011430,CCc1ocnc1C(=O)N1CC(C)Cc2ccccc21,test,8,1,1,134462
pos,POS-C011437,CCc1onc(C)c1NC(=O)NCC1(N2CCOCC2)CCCCC1,test,8,1,1,237843
pos,POS-C011442,CCc1sc(C(=O)NC(C)c2ncn[nH]2)cc1C,test,5,1,1,29843
pos,POS-C011445,CCn1/c(=N\N=c2\ccc3ccccc3n2CC)ccc2ccccc21,test,13,1,1,334421
pos,POS-C011452,CCn1c(=O)[nH]c2cc(C(=O)N(C)C3CCN(C4CCN(C)CC4)C3)ccc2c1=O,test,8,1,1,546473
pos,POS-C011454,CCn1c(=O)[nH]c2cc(C(=O)Nc3cnn(Cc4cccnc4)c3)ccc2c1=O,test,7,1,1,278586
pos,POS-C011459,CCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21,test,5,1,1,374766
pos,POS-C011463,CCn1c(=O)c(C(=O)N2CCN(C)CC2)nc2ccccc21,test,8,1,1,519490
pos,POS-C011464,CCn1c(=O)c(C)nc2cc(C(=O)O)ccc21,test,5,1,1,24448
pos,POS-C011469,CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3)n2C)n(CC)c1=O,test,16,1,1,293377
pos,POS-C011471,CCn1c(=O)c2ccccc2n(CC(=O)NC(C)c2cc(F)ccc2OC)c1=O,test,5,1,1,312789
pos,POS-C011477,CCn1c(C(=O)N(C)c2ccc(Br)cc2)cc2c(=O)oc3ccccc3c21,test,5,1,1,303857
pos,POS-C011480,CCn1c(C(=O)NCCC2=CCCCC2)cc2sc(Cl)cc21,test,5,1,1,525248
pos,POS-C011488,CCn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12,test,8,1,1,47436
pos,POS-C011490,CCn1c(C)cc(C)c(C(=O)O)c1=O,test,8,1,1,3877
pos,POS-C011491,CCn1c(C)cc2[nH]nc(NC(=O)c3ccnn3C3CCC3)c2c1=O,test,5,1,1,181613
pos,POS-C011494,CCn1c(C)nnc1SCc1nc(-c2ccccc2)oc1C,test,8,1,1,518161
pos,POS-C011498,CCn1c(C2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)nn(CCOC)c1=O,test,8,1,1,543762
pos,POS-C011499,CCn1c(C2CCN(S(=O)(=O)c3cccc(C)c3)C2)nc2cccnc21,test,6,1,1,260222
pos,POS-C011513,CCn1c(CN2CCOCC2)nnc1SCc1ccc(Cl)cc1,test,5,1,1,144896
pos,POS-C011517,CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)NC(=O)NC,test,5,1,1,102153
pos,POS-C011519,CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)NC1CCCCC1C,test,8,1,1,360807
pos,POS-C011525,CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#C[C@@](C)(O)COC)nc21,test,5,1,1,226049
pos,POS-C011531,CCn1c(NC(=O)COc2ccc(F)cc2F)nc2ccccc21,test,8,1,1,161623
pos,POS-C011532,CCn1c(NC(=O)c2cnccn2)nc2ccccc21,test,8,1,1,59722
pos,POS-C011535,CCn1c(SC(C)C(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1,test,8,1,1,386047
pos,POS-C011550,CCn1c(SCC(N)=O)nnc1C(NC(=O)c1cccc(C)c1)C(C)C,test,8,1,1,233960
pos,POS-C011557,CCn1c([C@@H]2C[C@H](OC)CN2C(=O)c2ccc3nccn3c2)n[nH]c1=O,test,8,1,1,469647
pos,POS-C011559,CCn1c2ccccc2c2cc(-n3nncc3-c3ccccc3)ccc21,test,5,1,1,544619
pos,POS-C011560,CCn1c2ccccc2c2cc(/C=N/NC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21,test,8,1,1,495867
pos,POS-C011561,CCn1c2ccccc2c2cc(CNCC3CCNCC3)ccc21,test,5,1,1,322790
pos,POS-C011563,CCn1c2ccccc2c2cc(CNCCN3CCOCC3)ccc21,test,8,1,1,488492
pos,POS-C011567,CCn1c2ccccc2c2cc(NC(=O)CCCC(=O)O)ccc21,test,5,1,1,252767
pos,POS-C011584,CCn1cc(-c2ccccc2)c(C(=O)O)c1C,test,8,1,1,64756
pos,POS-C011585,CCn1cc(-c2ccccc2)cc1C(=O)NCCN1CCCC1,test,8,1,1,266706
pos,POS-C011590,CCn1cc(-c2noc(CNC(=O)Cc3ccccc3Cl)n2)cn1,test,5,1,1,125867
pos,POS-C011599,CCn1cc(Br)c(C(=O)Nc2ccc3c(c2)CCC3)n1,test,8,1,1,91808
pos,POS-C011606,CCn1cc(C(=O)NC(C)C(=O)NC(C)CCc2ccco2)c(=O)c2cc3c(cc21)OCO3,test,5,1,1,368178
pos,POS-C011609,CCn1cc(C(=O)NCc2ccccn2)c(=O)c2cc(OC)ccc21,test,8,1,1,533705
pos,POS-C011611,CCn1cc(C(=O)Nc2cc(-c3ncco3)ccc2C)cn1,test,8,1,1,127903
pos,POS-C011615,CCn1cc(C(=O)Nc2ccc(Br)c(C)c2)cn1,test,8,1,1,40883
pos,POS-C011616,CCn1cc(C(=O)Nc2ccccc2C(=O)c2ccccc2)c(C)n1,test,8,1,1,280102
pos,POS-C011625,CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,test,16,1,1,517642
pos,POS-C011630,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,test,5,1,1,67260
pos,POS-C011634,CCn1cc(C(=O)O)c(C2CC2)n1,test,8,1,1,441067
pos,POS-C011640,CCn1cc(C2CCN(C(=O)NCCC3=CCCCCC3)CC2)cn1,test,8,1,1,485199
pos,POS-C011646,CCn1cc(CN(C)C(=O)c2ccc(-c3ccccc3)cc2)cn1,test,5,1,1,539011
pos,POS-C011648,CCn1cc(CN(C)S(=O)(=O)c2ccc3ccccc3c2)c(C)n1,test,8,1,1,220889
pos,POS-C011650,CCn1cc(CN2C[C@H](OC)C[C@H]2c2nnc3n2CCC3)cn1,test,8,1,1,521221
pos,POS-C011651,CCn1cc(CNC(=O)CCCC2CCCCC2)c(=O)[nH]c1=O,test,8,1,1,196487
pos,POS-C011653,CCn1cc(CNc2ncnc3c2CCC3)c(=O)[nH]c1=O,test,8,1,1,69725
pos,POS-C011655,CCn1cc(Cl)c(C(=O)N2CCc3nc4cc[nH]n4c(=O)c3C2)n1,test,5,1,1,89626
pos,POS-C011656,CCn1cc(Cl)c(C(=O)NCc2cc3ccccc3[nH]2)n1,test,5,1,1,89452
pos,POS-C011657,CCn1cc(Cl)c(C(=O)NCc2cccnc2Oc2ccccc2)n1,test,5,1,1,205883
pos,POS-C011660,CCn1cc(Cl)cc1C(=O)NCC(N)c1ccccc1,test,8,1,1,98198
pos,POS-C011664,CCn1cc(NC(=O)N2CCCCC2CCO)c2ccccc21,test,13,1,1,232977
pos,POS-C011672,CCn1cc(NC(=O)Nc2nc(C)cs2)c2ccccc21,test,8,1,1,457877
pos,POS-C011673,CCn1cc(NC(=O)c2ccc(Cl)cc2)c(C(N)=O)n1,test,5,1,1,39628
pos,POS-C011676,CCn1cc(S(=O)(=O)N(C)c2cccc(C)n2)cn1,test,8,1,1,29750
pos,POS-C011680,CCn1cc(S(=O)(=O)N2CCC(COc3ccc4nc(C)cn4n3)CC2)nc1C,test,8,1,1,536247
pos,POS-C011684,CCn1cc(S(=O)(=O)N2CCCc3c(C(N)=O)cccc32)cn1,test,5,1,1,100881
pos,POS-C011693,CCn1cc2nc(SCc3cc(F)cc(F)c3)n(Cc3ccccc3F)c(=O)c2n1,test,5,1,1,304111
pos,POS-C011696,CCn1ccc(C(=O)Nc2ccc(OCc3nnc(-c4ccc(Cl)cc4)o3)cc2)n1,test,8,1,1,541298
pos,POS-C011706,CCn1ccc2sc(C)c(C(=O)N3CCN(C(C)C)CC3)c2c1=O,test,8,1,1,233090
pos,POS-C011712,CCn1cccc1-c1noc(CNC(=O)CCc2cccc(C)c2)n1,test,5,1,1,260141
pos,POS-C011715,CCn1cccc1-c1noc(CNC(=O)c2ccc(N(C)C)cc2)n1,test,5,1,1,475049
pos,POS-C011718,CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1,test,10,1,1,528113
pos,POS-C011721,CCn1ccnc(Nc2ccc(OCc3ccccc3)cc2)c1=O,test,8,1,1,249088
pos,POS-C011736,CCn1cnc(S(=O)(=O)N2CCC(C(=O)NCc3ccc4c(c3)OCO4)CC2)c1,test,8,1,1,265799
pos,POS-C011739,CCn1cnc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(-c4ccno4)c3)CC2)c1,test,8,1,1,290821
pos,POS-C011746,CCn1cnc2c(N3CCN(Cc4c(C)noc4C)CC3)ncnc21,test,8,1,1,191620
pos,POS-C011747,CCn1cnc2c(N3CCN(c4ccnc(C)n4)CC3)ncnc21,test,8,1,1,144489
pos,POS-C011752,CCn1cnc2c(NC3CCC(O)CC3)ncnc21,test,8,1,1,452638
pos,POS-C011757,CCn1cnc2c(Nc3ccc(N(C(C)=O)C4CC4)cc3)ncnc21,test,8,1,1,474378
pos,POS-C011767,CCn1cnc2ccc(-c3noc(Cc4ccc(Cl)cc4)n3)cc21,test,7,1,1,201504
pos,POS-C011775,CCn1cnnc1C1CCCCN1S(=O)(=O)c1ccccc1F,test,8,1,1,102521
pos,POS-C011776,CCn1cnnc1C1CCCN(C(=O)c2cnc(N(C)C)cn2)C1,test,8,1,1,151819
pos,POS-C011777,CCn1cnnc1C1CCN(C(=O)CCn2nc(C)cc2C)CC1,test,8,1,1,196146
pos,POS-C011793,CCn1nc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1C,test,5,1,1,513186
pos,POS-C011803,CCn1nc(C)c(C(=O)N(C)Cc2ccoc2)c1C,test,8,1,1,73443
pos,POS-C011818,CCn1nc(C)c(NC(=O)NC2CCCN(c3ccccc3F)C2)c1C,test,8,1,1,268209
pos,POS-C011819,CCn1nc(C)c(NC(=O)c2c(Cl)cccc2Cl)c1C,test,8,1,1,454034
pos,POS-C011832,CCn1nc(C)cc1C(=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,test,8,1,1,535251
pos,POS-C011835,CCn1nc(C)cc1C(=O)Nc1cccc(C(=O)Nc2ccccn2)c1,test,8,1,1,250213
pos,POS-C011848,CCn1nc(C2CC2)cc1Nc1nc(C(=O)O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,test,5,1,1,376922
pos,POS-C011849,CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1,test,5,1,1,491208
pos,POS-C011858,CCn1ncc(/C=N/NC(=O)Cc2ccc(OC)cc2)c1C,test,8,1,1,519597
pos,POS-C011868,CCn1ncc(CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)c1C,test,16,1,2,67992
pos,POS-C011873,CCn1ncc2c(NC3CCOCC3)c(-c3nnc(Cc4sc(C)nc4C)o3)cnc21,test,5,1,1,320855
pos,POS-C011877,CCn1ncc2ncn(Cc3ccn(C)c(=O)c3)c(=O)c21,test,5,1,1,454254
pos,POS-C011882,CCn1nccc1C(=O)N1CCCCC1c1nncn1CC1CC1,test,8,1,1,193572
pos,POS-C011885,CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,test,13,1,2,458468
pos,POS-C011890,CCn1nccc1C(=O)O,test,5,1,1,430430
pos,POS-C011891,CCn1nccc1C(=O)OC1CN(c2nc3ccccc3s2)C1,test,7,1,1,128120
pos,POS-C011892,CCn1nccc1C1CCCN1C(=O)c1c(Cl)cnn1CC,test,8,1,1,105314
pos,POS-C011907,CCn1nnc(NCc2c(OCc3ccc(C)cc3)ccc3ccccc23)n1,test,5,1,1,336497
pos,POS-C011912,CCn1nnc2c(=O)n(CC(=O)c3ccc(OC)cc3)cnc21,test,8,1,1,513049
pos,POS-C011928,CCn1nncc1C(=O)NC(C)c1ccc(OC(C)C)cc1,test,8,1,1,148936
pos,POS-C011930,CCn1nnnc1-c1cccc(NC(=O)N2CCC(C3CC3)C2)c1,test,8,1,1,188934
pos,POS-C011932,CCn1nnnc1NCc1cc(Cl)ccc1OCc1ccccc1,test,5,1,1,170374
pos,POS-C011936,CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5,test,16,1,1,553067
pos,POS-C011940,CN(C(=O)C1(Cc2ccccc2Br)CC1)c1ccn(C)n1,test,8,1,1,133070
pos,POS-C011954,CN(C(=O)CCC(F)(F)F)C1CN(c2cc3c(nn2)CCC3)C1,test,7,1,1,102324
pos,POS-C011958,CN(C(=O)CCc1nc(-c2cccs2)no1)c1ccccc1F,test,8,1,1,120741
pos,POS-C011959,CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,test,13,1,1,497589
pos,POS-C011965,CN(C(=O)CSC1=Nc2ccccc2C2=NC(c3ccccc3)C(=O)N12)C1CCCCC1,test,5,1,1,377315
pos,POS-C011977,CN(C(=O)N1CC2C3CCC(O3)C2C1)C1CCS(=O)(=O)C1,test,5,1,1,77903
pos,POS-C011981,CN(C(=O)N1CCCC1)c1ccc(Br)cn1,test,8,1,1,15359
pos,POS-C011989,CN(C(=O)OC(C)(C)C)C1CN(c2cc3c(nn2)CCC3)C1,test,8,1,1,152850
pos,POS-C011991,CN(C(=O)OC(C)(C)C)[C@H](CN)C[C@H]1CCCOC1,test,8,1,1,80036
pos,POS-C012006,CN(C(=O)c1cc(=O)[nH]c2ccccc12)C1CCNC1,test,8,1,1,96097
pos,POS-C012007,CN(C(=O)c1cc(=O)[nH]c2ncn(C)c12)C1Cc2ccccc2C1,test,8,1,1,472859
pos,POS-C012038,CN(C(=O)c1cn(C)nc1C(F)F)C1CN(c2cnccn2)C1,test,13,1,2,65686
pos,POS-C012045,CN(C(=O)c1sc2ccccc2c1Cl)c1ccccc1,test,8,1,1,117248
pos,POS-C012054,CN(C)C(=N)N=C(N)N,test,23,1,1,424572
pos,POS-C012060,CN(C)C(=O)C1(CNC(=O)c2cc(C(=O)O)[nH]n2)CCCC1,test,5,1,1,75961
pos,POS-C012064,CN(C)C(=O)C1CCCN1C(=O)c1nccn2ccnc12,test,8,1,1,69701
pos,POS-C012066,CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,test,10,1,1,514556
pos,POS-C012072,CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1,test,8,1,1,385604
pos,POS-C012074,CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1,test,16,1,1,287900
pos,POS-C012087,CN(C)C(=O)Cn1ccc2cc(NC(=O)N3CCCC3)ccc21,test,8,1,1,187656
pos,POS-C012100,CN(C)C(=O)N1CCN(C(=O)C2CCn3cncc3C2)C(C)(C)C1,test,8,1,1,471680
pos,POS-C012106,CN(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1,test,8,1,1,194300
pos,POS-C012111,CN(C)C(=O)OC1=C(c2cccc3ccccc23)Oc2ccccc2-n2cccc21,test,5,1,1,373639
pos,POS-C012112,CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,test,16,1,1,237411
pos,POS-C012113,CN(C)C(=O)[C@@H]1CC[C@H](C(=O)O)O1,test,5,1,1,436029
pos,POS-C012115,CN(C)C(=O)[C@H]1CC[C@@H](C2CCN(c3ncccn3)CC2)O1,test,5,1,1,152763
pos,POS-C012116,CN(C)C(=O)[C@H]1CC[C@H](N)[C@H](NC(=O)OC(C)(C)C)C1,test,5,1,1,79981
pos,POS-C012120,CN(C)C(=O)c1cc2c(s1)CCC(C(=O)NC1CCCCCC1)C2,test,8,1,1,481032
pos,POS-C012129,CN(C)C(=O)c1ccc(C(=O)Nc2cnn(CC3CC3)c2)cc1,test,8,1,1,180994
pos,POS-C012135,CN(C)C(=O)c1ccc(N2CCOc3ccccc3C2)nc1,test,8,1,1,175331
pos,POS-C012136,CN(C)C(=O)c1ccc(NCc2ccncc2)cc1,test,5,1,1,458268
pos,POS-C012140,CN(C)C(=O)c1cccc(C(=O)NC2CC(S(=O)(=O)c3ccccc3)C2)c1,test,8,1,1,287224
pos,POS-C012141,CN(C)C(=O)c1cccc(C(=O)O)c1,test,8,1,1,1967
pos,POS-C012146,CN(C)C(=O)c1ccccc1NC(=O)Cc1cccc2ccccc12,test,5,1,1,308499
pos,POS-C012149,CN(C)C(=O)c1ccnc(NC(=O)NC(C)(C)c2ccccc2)c1,test,8,1,1,225348
pos,POS-C012159,CN(C)C(C)(C(=O)O)c1ccc(F)cc1,test,8,1,1,504544
pos,POS-C012165,CN(C)C(CNC(=O)NCc1ccc(-n2ccnc2)nc1)C1CCCCC1,test,8,1,1,301193
pos,POS-C012167,CN(C)C(CNC(=O)Nc1ccc(Cl)cc1)c1cccs1,test,5,1,1,98465
pos,POS-C012168,CN(C)C(CNC(=O)c1ccc2c(c1)OCO2)c1cccn1C,test,5,1,1,183560
pos,POS-C012170,CN(C)C(CNC(=O)c1cccc2ccccc12)c1cccs1,test,8,1,1,253385
pos,POS-C012172,CN(C)C(CNS(=O)(=O)CCc1ccccc1)c1ccco1,test,8,1,1,148502
pos,POS-C012188,CN(C)C1(C(=O)O)CC1,test,5,1,1,500799
pos,POS-C012192,CN(C)C1CCC2C(C1)OCCN2S(=O)(=O)CCc1ccc(F)cc1,test,8,1,1,235693
pos,POS-C012204,CN(C)CC(Cc1ccccc1)NS(=O)(=O)c1ccc(C#N)cc1,test,8,1,1,220805
pos,POS-C012209,CN(C)CC1(O)CCCN(c2ncnc3scnc23)C1,test,8,1,1,50639
pos,POS-C012210,CN(C)CC1CCCCC1C1(O)c2ccccc2CSc2ccccc21,test,16,1,1,359140
pos,POS-C012213,CN(C)CC1CCOC1(c1ccccc1)c1ccccc1,test,8,1,1,263223
pos,POS-C012215,CN(C)CC1CN(C(=O)c2ccc3ccccc3n2)CC12CCOCC2,test,5,1,1,322893
pos,POS-C012223,CN(C)CCC1c2ccccc2C(O)c2ccccc2S1(=O)=O,test,8,1,1,222806
pos,POS-C012225,CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,test,16,1,1,284724
pos,POS-C012238,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,test,5,1,1,272956
pos,POS-C012241,CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,test,8,1,1,212933
pos,POS-C012247,CN(C)CCCNC(=O)c1ccccc1-c1n[nH]c2c1CCCC2,test,16,1,1,268845
pos,POS-C012255,CN(C)CCCOc1ccc2c(c1)Sc1ccccc1CC2O,test,8,1,1,263368
pos,POS-C012256,CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,test,16,1,1,261694
pos,POS-C012260,CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)nc1=O)CCCC2,test,5,1,1,341891
pos,POS-C012272,CN(C)CCN(C)Cc1ccccc1Sc1ccccc1F,test,16,1,1,227106
pos,POS-C012274,CN(C)CCN(Cc1ccccc1)c1ccccn1,test,16,1,1,145237
pos,POS-C012278,CN(C)CCN1CC(C(=O)N2CCN(c3ccnc4ccccc34)CC2)CC1=O,test,8,1,1,344599
pos,POS-C012296,CN(C)CCOc1cc(CNC(=O)N2CCCC2(C)C)ccn1,test,8,1,1,197160
pos,POS-C012302,CN(C)CCOc1cccc(CNC(=O)N2CCCC2c2nc3ccccc3s2)c1,test,8,1,1,357885
pos,POS-C012305,CN(C)CCSC1c2ccccc2CSc2ccccc21,test,5,1,1,530791
pos,POS-C012318,CN(C)CCn1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)n1,test,8,1,1,298198
pos,POS-C012333,CN(C)Cc1noc2ccc(NC(=O)NCCc3ccccc3)cc12,test,8,1,1,260125
pos,POS-C012334,CN(C)Cc1noc2ccc(NC(=O)Nc3c(F)cccc3F)cc12,test,13,1,2,163853
pos,POS-C012341,CN(C)S(=O)(=O)CCn1cc(-c2ccc3[nH]ccc3c2)nn1,test,5,1,1,69792
pos,POS-C012347,CN(C)S(=O)(=O)N1CCC(S(=O)(=O)Cc2ccco2)C1,test,10,1,1,18482
pos,POS-C012348,CN(C)S(=O)(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1,test,8,1,1,6156
pos,POS-C012357,CN(C)S(=O)(=O)c1ccc(C(=O)N2CCC(n3nc(C4CC4)ccc3=O)CC2)cc1,test,8,1,1,322214
pos,POS-C012360,CN(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccn2)cc1,test,8,1,1,96790
pos,POS-C012374,CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1,test,16,1,1,316336
pos,POS-C012385,CN(C)[C@H]1CN(C2CCc3cccc(F)c32)C[C@@H]1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,test,8,1,1,389149
pos,POS-C012396,CN(C)c1cc(N2CCN(c3ncnc4ccccc34)CC2)ncn1,test,8,1,1,222498
pos,POS-C012400,CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2,test,5,1,1,491144
pos,POS-C012407,CN(C)c1ccc(/C=N/NC(=O)C2CC2C(=O)N/N=C/c2ccc(N(C)C)cc2)cc1,test,5,1,1,547819
pos,POS-C012409,CN(C)c1ccc(/C=N/NC(=S)NCc2ccco2)cc1,test,8,1,1,101280
pos,POS-C012420,CN(C)c1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1,test,8,1,1,253720
pos,POS-C012424,CN(C)c1ccc(C(CNc2oc(Cc3cccc4ccccc34)nc2C#N)N(C)C)cc1,test,5,1,1,496924
pos,POS-C012427,CN(C)c1ccc(C2(C(=O)N3CC(n4cncn4)C3)CC2)cc1,test,7,1,1,184293
pos,POS-C012428,CN(C)c1ccc(C2(C(=O)N3CCCC(c4nnc5ccccn45)C3)CC2)cc1,test,8,1,1,357078
pos,POS-C012431,CN(C)c1ccc(C2(C(=O)O)CC2)cc1,test,8,1,1,28086
pos,POS-C012442,CN(C)c1ccc(N2CCN(c3cnccc3C#N)CC2)nn1,test,8,1,1,140598
pos,POS-C012455,CN(C)c1ccc(OC2CCN(C(=O)c3cccc(C#N)c3)C2)nn1,test,8,1,1,215100
pos,POS-C012472,CN(C)c1cccc(C(=O)N2CCSC(c3cccs3)CC2)c1,test,7,1,1,475399
pos,POS-C012473,CN(C)c1cccc(C(=O)NCC2(N3CCOCC3)CCC2)c1,test,8,1,1,235965
pos,POS-C012477,CN(C)c1cccc(C(=O)NCc2cc(-c3cccnc3)nn2C)c1,test,8,1,1,257010
pos,POS-C012491,CN(C)c1cccc2c(S(=O)(=O)NCCCCCN)cccc12,test,8,1,1,471112
pos,POS-C012493,CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,test,8,1,1,547595
pos,POS-C012503,CN(C)c1ccnc(N2CCN(c3nccc(N(C)C)n3)CC2)n1,test,8,1,1,153151
pos,POS-C012516,CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,test,16,1,1,526920
pos,POS-C012520,CN(C)c1nc(CNC(=O)c2ccsc2)nc(N2CCOCC2)n1,test,8,1,1,107354
pos,POS-C012540,CN(C)c1ncc(NC(=O)c2ccccc2Cl)c(N(C)C)n1,test,8,1,1,98548
pos,POS-C012542,CN(C)c1ncc(NS(=O)(=O)c2ccc3c(c2)CCO3)cn1,test,8,1,1,67359
pos,POS-C012561,CN(C)c1ncnc2cc(C(=O)O)ccc12,test,6,1,1,11694
pos,POS-C012572,CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1,test,5,1,1,358820
pos,POS-C012590,CN(C1CCN(c2nc3ccccc3s2)C1)S(C)(=O)=O,test,8,1,1,46899
pos,POS-C012603,CN(C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1)S(=O)(=O)C1CCCCC1,test,6,1,1,272432
pos,POS-C012606,CN(C1CN(c2ccccn2)C1)S(=O)(=O)c1ccccc1OC(F)(F)F,test,8,1,1,126221
pos,POS-C012609,CN(CC(=O)N(C)C1C2CC3CC(C2)CC1C3)C1CCS(=O)(=O)C1,test,8,1,1,237685
pos,POS-C012621,CN(CC(=O)NC1CC1)C(=O)C1CCN(c2noc3ccc(Cl)cc23)CC1,test,5,1,1,261346
pos,POS-C012630,CN(CC(=O)O)C(=N)N,test,13,1,1,424871
pos,POS-C012640,CN(CC(=O)O)c1ncc(-c2nnnn2-c2ccccc2)c(-c2ccc(Cl)cc2)n1,test,8,1,1,275229
pos,POS-C012646,CN(CC1(O)CCCC1)C(=O)CCc1cscn1,test,8,1,1,50996
pos,POS-C012650,CN(CC1(O)CCCC1)C(=O)c1cc(C(N)=O)c[nH]1,test,5,1,1,50198
pos,POS-C012663,CN(CC1CCCCC1)C(=O)c1nnc(C(C)(C)S(C)(=O)=O)o1,test,8,1,1,114428
pos,POS-C012675,CN(CC1CCOC1)C(=O)Nc1cccc(C(N)=O)n1,test,8,1,1,49408
pos,POS-C012680,CN(CC1CN(c2cccc(C#N)n2)C1)S(=O)(=O)C1CC1,test,8,1,1,72226
pos,POS-C012687,CN(CC1CN(c2nccn3nccc23)C1)S(=O)(=O)C1CC1,test,9,1,1,74088
pos,POS-C012690,CN(CC1CN(c2ncnc3c2nnn3-c2ccccc2)C1)S(=O)(=O)C1CC1,test,5,1,1,222550
pos,POS-C012698,CN(CC1COCCO1)c1cc(-c2ccccc2)nc2ccnn12,test,7,1,1,218532
pos,POS-C012704,CN(CCC#N)C(=O)C(=O)Nc1cc(C(F)(F)F)ccn1,test,5,1,1,22515
pos,POS-C012707,CN(CCC(=O)O)C(=O)c1ccsc1C(F)(F)F,test,5,1,1,160
pos,POS-C012713,CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12,test,4,1,1,554221
pos,POS-C012714,CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1,test,8,1,1,547741
pos,POS-C012721,CN(CCCc1cc(-c2ccccc2)no1)C(=O)C1(C#N)CCCC1,test,8,1,1,289418
pos,POS-C012726,CN(CCN1CCOCC1)C(=O)C1CCC(Nc2cnccn2)CC1,test,8,1,1,237478
pos,POS-C012730,CN(CCNS(C)(=O)=O)C(=O)c1ccc(F)cc1,test,5,1,1,16269
pos,POS-C012735,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,test,7,1,1,422427
pos,POS-C012739,CN(CCOC(=O)c1cccc(Br)c1)Cc1ccccc1,test,4,1,1,169920
pos,POS-C012740,CN(CCOc1ccc(-c2ccc3c(c2)OCO3)cc1C(C)(C)C)CC(=O)O,test,8,1,1,342752
pos,POS-C012745,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,5,1,1,196176
pos,POS-C012746,CN(CCc1ccc(Cl)c(Cl)c1)CC(O)COc1ccc(NS(C)(=O)=O)cc1,test,8,1,1,263662
pos,POS-C012765,CN(Cc1ccc(Cl)cc1)C(=O)CC1(C)CCS(=O)(=O)N1,test,5,1,1,510712
pos,POS-C012769,CN(Cc1ccc(O)cc1)C(=O)CC1(O)CCCCC1,test,5,1,1,151916
pos,POS-C012772,CN(Cc1cccc(-c2ccncc2)c1)C(=O)Oc1ccc(-c2ccc(C(N)=O)cc2)cc1,test,6,1,1,390974
pos,POS-C012787,CN(Cc1ccccc1)C(=O)c1ccc(-c2cccs2)nc1,test,8,1,1,527866
pos,POS-C012789,CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(C(C)(C)C)c(Br)c1,test,5,1,1,288641
pos,POS-C012798,CN(Cc1ccccc1F)C(=O)c1cccn2c(=O)[nH]nc12,test,5,1,1,85940
pos,POS-C012811,CN(Cc1cnn(C)c1)C(=O)c1cc(N2CCOCC2)ccn1,test,8,1,1,146424
pos,POS-C012812,CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1,test,5,1,1,469976
pos,POS-C012828,CN([C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,test,5,1,1,486734
pos,POS-C012831,CN(c1cc(C(=O)O)ccn1)C1CCCC1,test,9,1,1,29235
pos,POS-C012841,CN(c1cccc(CNC(=O)NC2(C)COC2)c1)S(C)(=O)=O,test,5,1,1,455317
pos,POS-C012847,CN(c1ccccc1)c1ccc(C(=O)NC2CCS(=O)(=O)CC2)cn1,test,5,1,1,221437
pos,POS-C012848,CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O,test,5,1,1,548945
pos,POS-C012854,CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1,test,16,1,2,505903
pos,POS-C012856,CN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cccc2[nH]ncc12,test,5,1,1,387368
pos,POS-C012860,CN(c1nc(-c2ccccc2)cs1)C1CCS(=O)(=O)C1,test,16,1,1,66433
pos,POS-C012861,CN(c1nc2c(C(F)(F)F)cccc2s1)C1CN(c2cnccn2)C1,test,8,1,1,120619
pos,POS-C012863,CN(c1nc2cc(Cl)ccc2o1)C1CN(c2nccnc2C#N)C1,test,5,1,1,515667
pos,POS-C012892,CN(c1ncccc1C(F)(F)F)C1CCCN(C(=O)c2cccc3c2OCCO3)C1,test,5,1,1,312608
pos,POS-C012901,CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,test,13,1,1,53090
pos,POS-C012908,CN1C(=O)C(Cc2ccc3ccccc3c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21,test,6,1,1,390694
pos,POS-C012910,CN1C(=O)C(O)(CC(=O)c2cccc3ccccc23)c2ccccc21,test,5,1,1,304596
pos,POS-C012919,CN1C(=O)CC(C(=O)Nc2ccncc2)C1c1ccc(F)cc1,test,8,1,1,164104
pos,POS-C012923,CN1C(=O)CC(C(=O)O)C1c1ccccc1,test,8,1,1,26031
pos,POS-C012934,CN1C(=O)CCC1CC(=O)O,test,8,1,1,431514
pos,POS-C012936,CN1C(=O)CC[C@H]1c1cccnc1,test,8,1,1,2591
pos,POS-C012947,CN1C(=O)CN(C2CCN(C(=O)c3cc4ccccc4o3)CC2)C1=O,test,5,1,1,214016
pos,POS-C012951,CN1C(=O)COc2cc(NC(=O)CCCc3nc(=O)c4ccccc4[nH]3)ccc21,test,8,1,1,309188
pos,POS-C012953,CN1C(=O)C[C@@H](CNC(=O)CCCN2C(=O)c3ccccc3C2=O)[C@@H]1c1nccn1C,test,8,1,1,340104
pos,POS-C012955,CN1C(=O)Cc2cc(NC(=O)Nc3cccc(Cl)c3)ccc21,test,5,1,1,515864
pos,POS-C012957,CN1C(=O)Cc2cc(NC(=O)c3ccccc3C(F)(F)F)ccc21,test,5,1,1,157735
pos,POS-C012966,CN1C(=O)NC2(CCN(C(=O)Nc3cccc(C(=O)N4CCc5ccccc54)c3)CC2)C1=O,test,8,1,1,366724
pos,POS-C012973,CN1C(=O)NC2c3ccccc3OC13CCCS(=O)(=O)C23,test,5,1,1,66742
pos,POS-C012975,CN1C(=O)[C@@H](Cc2ccccc2)NC1(C)C,test,10,1,1,48726
pos,POS-C012981,CN1C(=O)[C@H](Cc2ccccc2)NC1(C)C,test,5,1,1,48736
pos,POS-C012996,CN1C(=O)c2cccc3c(S(=O)(=O)Nc4nccs4)ccc1c23,test,5,1,1,82832
pos,POS-C012997,CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)/C1=C/c1ccccc1,test,8,1,1,361653
pos,POS-C013004,CN1C(=O)c2ccccc2NC(c2ccccc2Cl)N1C,test,8,1,1,125495
pos,POS-C013016,CN1C2C=C(N(C(=O)c3ccc(Cl)cc3)c3ccccc3)CC1CC2,test,5,1,1,310108
pos,POS-C013022,CN1C2CCC1CN(C(=O)C(=O)NCC(C)(C)N1CCCCC1)CC2,test,8,1,1,273160
pos,POS-C013023,CN1C2CCCC1CC(NC(=O)c1n[nH]c3ccccc13)C2,test,8,1,1,187604
pos,POS-C013033,CN1CC(C(=O)NC(C)(C)COc2ncc(Cl)cc2Cl)CC1=O,test,5,1,1,101891
pos,POS-C013043,CN1CC(CN2CC(Oc3ccnc(C(F)(F)F)c3)C2)CC1=O,test,9,1,1,98677
pos,POS-C013057,CN1CC2(CC3CCC(C2)N3c2nc3ccccc3o2)OCC1=O,test,7,1,1,221221
pos,POS-C013060,CN1CC2(CC3CCC(C2)N3c2ncncc2F)OCC1=O,test,6,1,1,102515
pos,POS-C013070,CN1CCC(C(=O)N(Cc2ccc3c(c2)OCO3)C2CCCCC2)CC1=O,test,8,1,1,488596
pos,POS-C013077,CN1CCC(CCNC(=O)C2CCc3sc(C(=O)N4CCCC4)cc3C2)CC1,test,5,1,1,346447
pos,POS-C013093,CN1CCC(N2CCC(CCNC(=O)c3ccc(C(N)=O)[nH]3)CC2)CC1,test,8,1,1,272745
pos,POS-C013094,CN1CCC(N2CCC(N(C)c3ncc(Cl)cn3)CC2)C1=O,test,5,1,1,460177
pos,POS-C013096,CN1CCC(N2CCC(NC(=O)c3ccc(C(N)=O)s3)CC2)C1=O,test,8,1,1,149512
pos,POS-C013117,CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,test,32,1,1,263231
pos,POS-C013124,CN1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1,test,8,1,1,409144
pos,POS-C013133,CN1CCC2OCCN(S(=O)(=O)c3cnn(-c4ccccc4)c3)C2C1,test,8,1,1,188718
pos,POS-C013135,CN1CCCC(=C(c2cccs2)c2cccs2)C1,test,16,1,1,97987
pos,POS-C013141,CN1CCCC(NC(=O)N2[C@@H]3CC[C@H]2CC(c2ccccc2)C3)C1,test,8,1,1,299970
pos,POS-C013142,CN1CCCC(OC2c3ccccc3CSc3ccccc32)CC1,test,8,1,1,321199
pos,POS-C013147,CN1CCCC1C(=O)N1CCN(C(=O)c2ccc(Oc3ccccc3)cn2)CC1,test,8,1,1,341180
pos,POS-C013157,CN1CCCC1c1cc(C(=O)O)n[nH]1,test,8,1,1,441721
pos,POS-C013161,CN1CCCCC1CC(=O)O,test,8,1,1,501946
pos,POS-C013163,CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21,test,8,1,1,547705
pos,POS-C013165,CN1CCCC[C@H]1C(=O)O,test,5,1,1,501279
pos,POS-C013170,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,test,16,1,1,490640
pos,POS-C013171,CN1CCC[C@@H]1[C@@H](O)c1c[nH]c2ccc(Br)cc12,test,16,1,2,67802
pos,POS-C013173,CN1CCC[C@H]1COC(=O)c1ccccc1,test,5,1,1,452248
pos,POS-C013182,CN1CCN(C(=O)C(C)(c2ccccc2)c2ccccc2)CC1,test,8,1,1,292185
pos,POS-C013194,CN1CCN(C(=O)CCNC(=O)N2CCCC(CO)C2)CC1,test,5,1,1,115219
pos,POS-C013203,CN1CCN(C(=O)NCC2CC(=O)N(Cc3ccccc3)C2)CC1,test,8,1,1,235207
pos,POS-C013208,CN1CCN(C(=O)c2c(NC(=O)c3ccco3)sc3c2CCC(C(C)(C)C)C3)CC1,test,5,1,1,359603
pos,POS-C013219,CN1CCN(C(=O)c2ccccc2C(=O)O)CC1,test,5,1,1,45545
pos,POS-C013226,CN1CCN(C(=S)NC(=O)c2ccc(Br)o2)CC1,test,8,1,1,15380
pos,POS-C013250,CN1CCN(C2Cc3ccccc3[S+]([O-])c3ccc(Cl)cc32)CC1,test,8,1,1,254901
pos,POS-C013258,CN1CCN(CC#CCOC2CCN(Cc3c4c(nn3C)CCC4)CC2)CC1,test,8,1,1,347046
pos,POS-C013264,CN1CCN(CC#CCOC2CCN(c3ccncc3Br)CC2)CC1,test,5,1,1,269805
pos,POS-C013266,CN1CCN(CC#CCOC2CCN(c3nc4c(cc3C#N)CCC4)CC2)CC1,test,8,1,1,359736
pos,POS-C013267,CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,test,8,1,1,257220
pos,POS-C013270,CN1CCN(CC(=O)O)C2(CCCCC2)C1,test,8,1,1,33298
pos,POS-C013277,CN1CCN(CCNC(=O)c2cc(Cl)c[nH]2)CC1(C)C,test,5,1,1,511566
pos,POS-C013279,CN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1,test,8,1,1,48298
pos,POS-C013284,CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1,test,5,1,1,398728
pos,POS-C013288,CN1CCN(Cc2nc(C(=O)O)cs2)CC1,test,24,1,1,4923
pos,POS-C013290,CN1CCN(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1,test,5,1,1,248420
pos,POS-C013297,CN1CCN(S(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)CC1,test,5,1,1,460014
pos,POS-C013320,CN1CCN(c2ccc(-c3cccc(NC(=O)c4ccc(C(F)(F)F)cc4)c3)nn2)CC1,test,8,1,1,350674
pos,POS-C013329,CN1CCN(c2ccc(C(=O)O)s2)CC1,test,8,1,1,4418
pos,POS-C013331,CN1CCN(c2ccc(N3C[C@H](CO)OC3=O)cc2F)C=N1,test,5,1,1,68528
pos,POS-C013340,CN1CCN(c2ccc3nc(-c4ccc5nc(-c6ccc(Cl)cc6)[nH]c5c4)[nH]c3c2)CC1,test,5,1,1,374870
pos,POS-C013351,CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1,test,17,1,1,493976
pos,POS-C013361,CN1CCN(c2nc(N(C)C)c3ccccc3n2)CC1,test,8,1,1,108947
pos,POS-C013365,CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1,test,5,1,1,494625
pos,POS-C013366,CN1CCN(c2nc3ccccc3c3nc(-c4ccccc4)nn23)CC1,test,8,1,1,283571
pos,POS-C013372,CN1CCN(c2ncc3c(=O)n(CC4CCCO4)ccc3n2)CC1,test,15,1,1,191224
pos,POS-C013373,CN1CCN(c2nccc(CNC(=O)N3CCCC3)n2)CC1,test,8,1,1,114018
pos,POS-C013382,CN1CCN2c3ncccc3Cc3ccccc3C2C1,test,16,1,1,175131
pos,POS-C013394,CN1CCOc2ccc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)cc2C1=O,test,5,1,1,308249
pos,POS-C013397,CN1CCOc2ccc(NC(=O)c3coc(C4CCOCC4)n3)cc21,test,8,1,1,221582
pos,POS-C013400,CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1,test,13,1,1,314144
pos,POS-C013402,CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@@H]1CO,test,16,1,1,307917
pos,POS-C013420,CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3,test,5,1,1,538129
pos,POS-C013423,CN1CCc2ccc(C(=O)O)cc21,test,8,1,1,1649
pos,POS-C013426,CN1CCc2nc(NC(=O)c3ccc4c(c3)OCCO4)sc2C1,test,5,1,1,131098
pos,POS-C013428,CN1CCc2nc(SCC(=O)c3ccccc3)c(C#N)cc2C1,test,8,1,1,207837
pos,POS-C013432,CN1CCn2nc(NC(=O)CCC3CCCCCC3)cc2C1=O,test,5,1,1,195840
pos,POS-C013435,CN1C[C@@H](NC(=O)OC(C)(C)C)C[C@H](c2ccccc2)C1,test,8,1,1,195557
pos,POS-C013437,CN1C[C@@H](NC(=O)c2ccn3nnnc3c2)[C@H](c2cncn2C)C1,test,8,1,1,101526
pos,POS-C013443,CN1C[C@@H]2CN(c3ncnc4c3cnn4Cc3cccc(Cl)c3)C[C@@H]2C1,test,8,1,1,255027
pos,POS-C013458,CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@H]1c1cc3c(cc1C[C@@H]2O)OCO3,test,13,1,1,538134
pos,POS-C013470,CN1[C@@H]2CCC[C@H]1CC(NC(=O)c1nn(C)c3ccccc13)C2,test,16,1,1,476136
pos,POS-C013480,CN1c2ccc(F)cc2N(CC(=O)NC2CCCCC2)S1(=O)=O,test,8,1,1,459480
pos,POS-C013491,CN1c2ccccc2C(=O)Nc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21,test,5,1,1,354075
pos,POS-C013493,CN1c2ccccc2N(C2CCN(C(=O)C3CCC3)CC2)S1(=O)=O,test,8,1,1,190434
pos,POS-C013504,CN=C(NS(=O)(=O)c1ccc(C)cc1)c1ccc(Cl)cc1,test,8,1,1,89292
pos,POS-C013509,CN=C1SC(CC(=O)Nc2ccc(OC(F)F)cc2)C(=O)N1C,test,8,1,1,63331
pos,POS-C013516,CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C,test,5,1,1,190206
pos,POS-C013517,CNC(=O)C(NC(=O)C1CC1c1ccc(C(F)(F)F)cc1)c1ccccc1,test,8,1,1,537954
pos,POS-C013524,CNC(=O)C1(c2nc(-c3cc(C)oc3C)no2)CCC1,test,5,1,1,68981
pos,POS-C013534,CNC(=O)C1CCCCN1C(=O)Cc1nc(-c2ccsc2)oc1C,test,5,1,1,183669
pos,POS-C013537,CNC(=O)C1CCCCN1C(=O)c1ccc(-n2cnnc2)cc1,test,5,1,1,139956
pos,POS-C013548,CNC(=O)C1CCCN1C(=O)c1ccc(C(C)C)cn1,test,5,1,1,108330
pos,POS-C013571,CNC(=O)CCNC(=O)c1ccccc1-c1ccccc1C#N,test,8,1,1,206782
pos,POS-C013572,CNC(=O)CCNc1nc2ccc(F)cc2n1C,test,8,1,1,27573
pos,POS-C013578,CNC(=O)CN1CCC(NC(=O)Nc2ccnc(C)c2)CC1,test,5,1,1,112890
pos,POS-C013582,CNC(=O)CN1CCCN(c2nccc(C)c2[N+](=O)[O-])CC1,test,8,1,1,77254
pos,POS-C013587,CNC(=O)CN1CCN(c2ccc3ccc(Cl)c(C)c3n2)CC1,test,8,1,1,182204
pos,POS-C013598,CNC(=O)CSP(=S)(OC)OC,test,5,1,1,426966
pos,POS-C013604,CNC(=O)C[C@@H]1CN(C(=O)NCc2cccc(C(F)(F)F)c2)C[C@H]1O,test,8,1,1,141672
pos,POS-C013606,CNC(=O)C[C@@H]1CN(c2ncc3ccccc3n2)C[C@H]1O,test,8,1,1,100224
pos,POS-C013610,CNC(=O)Cc1ccc(NS(=O)(=O)Cc2ccccc2)cc1,test,5,1,1,135041
pos,POS-C013613,CNC(=O)Cn1cc(Nc2cc(Oc3ccccc3Br)ncn2)cn1,test,5,1,1,461678
pos,POS-C013624,CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,test,10,1,2,452011
pos,POS-C013641,CNC(=O)NCC(=O)N1CCC(c2cnc[nH]2)CC1,test,5,1,1,32205
pos,POS-C013650,CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C,test,16,1,1,108335
pos,POS-C013651,CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](O)C(=O)NO)C(C)(C)C,test,5,1,1,115336
pos,POS-C013653,CNC(=O)[C@@H](NC(=O)c1ccc(C(C)C)[nH]c1=O)C(C)C,test,5,1,1,112419
pos,POS-C013654,CNC(=O)[C@@H](c1ccccc1)N1CCc2cc(OC)c(OC)cc2[C@@H]1CCc1ccc(C(F)(F)F)cc1,test,10,1,1,402634
pos,POS-C013655,CNC(=O)[C@@H]1Cc2ccccc2CN1Cc1cnc(N(C)C)s1,test,5,1,1,470056
pos,POS-C013664,CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,test,5,1,1,545246
pos,POS-C013666,CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12,test,4,1,1,392633
pos,POS-C013671,CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(C)c2)c1,test,7,1,1,357813
pos,POS-C013672,CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O,test,8,1,1,213642
pos,POS-C013676,CNC(=O)c1cc(Cl)ccc1NCc1ccc(C#N)cc1,test,5,1,1,515815
pos,POS-C013679,CNC(=O)c1cc(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2F)ccn1,test,8,1,1,277670
pos,POS-C013686,CNC(=O)c1cc(Oc2ccc(NC(C)=O)c(F)c2)ccn1,test,8,1,1,87704
pos,POS-C013707,CNC(=O)c1ccc(C)c(NCc2ccncc2)c1,test,5,1,1,458255
pos,POS-C013708,CNC(=O)c1ccc(CNC(=O)N2CCC(C3CCOCC3)C2)cc1,test,8,1,1,536372
pos,POS-C013711,CNC(=O)c1ccc(N2CCC(CCN)CC2)nn1,test,8,1,1,52281
pos,POS-C013714,CNC(=O)c1ccc(NC(=O)C(N)Cc2cccs2)c(C)c1,test,8,1,1,137889
pos,POS-C013715,CNC(=O)c1ccc(NC(=O)CNC(=O)CCC2CCCC2)cc1,test,5,1,1,233271
pos,POS-C013720,CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1,test,8,1,1,319892
pos,POS-C013729,CNC(=O)c1cccc(C(=O)O)n1,test,5,1,1,438355
pos,POS-C013737,CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1,test,5,1,1,286091
pos,POS-C013739,CNC(=O)c1cccc(NC(=O)c2cc3ccccc3[nH]c2=O)c1,test,5,1,1,202065
pos,POS-C013741,CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1,test,8,1,1,333814
pos,POS-C013743,CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12,test,5,1,1,384613
pos,POS-C013757,CNC(=O)c1nc(C(C)C)ncc1Br,test,5,1,1,440811
pos,POS-C013762,CNC(=O)c1sc(-c2cccc(C(=O)O)c2)nc1C,test,8,1,1,38621
pos,POS-C013763,CNC(=O)c1sccc1-n1cccc1,test,13,1,1,678
pos,POS-C013773,CNC(C)(C(=O)O)c1ccc(F)cc1,test,5,1,1,2546
pos,POS-C013777,CNC(C)Cc1noc(-c2ccc3c(c2)CCC(=O)N3)n1,test,5,1,1,100198
pos,POS-C013781,CNC1(C(=O)O)CCC1,test,5,1,1,500786
pos,POS-C013783,CNC1(C(=O)O)CCc2ccccc21,test,5,1,1,14658
pos,POS-C013790,CNC1CCCN(C(=O)CCNC(=O)N2CCc3ccccc3C2)C1,test,8,1,1,536687
pos,POS-C013808,CNCCCCOc1ccccc1Cc1ccccc1,test,8,1,1,229655
pos,POS-C013824,CNC[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C,test,5,1,1,18995
pos,POS-C013828,CNC[C@H](O)c1cccc(O)c1,test,10,1,1,441970
pos,POS-C013832,CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,test,28,1,1,245489
pos,POS-C013838,CNCc1ccccc1Sc1cccc2ccccc12,test,21,1,1,208566
pos,POS-C013839,CNCc1cn(Cc2ccn(C3CCCC3)n2)nn1,test,8,1,1,452772
pos,POS-C013842,CNS(=O)(=O)C1CCN(C(=O)c2ccc3c(c2)CCC=C3)CC1,test,5,1,1,186943
pos,POS-C013850,CNS(=O)(=O)N1CCC(C(=O)O)(C(C)C)C1,test,5,1,1,443514
pos,POS-C013858,CNS(=O)(=O)c1cc(C(=O)N2CCC(c3ccccc3C)C2)co1,test,5,1,1,180406
pos,POS-C013866,CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl,test,5,1,1,492994
pos,POS-C013871,CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C1CCCCC1)C1CCCCC1,test,4,1,1,426522
pos,POS-C013875,CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCCCc4ccc(CCCCn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O,test,3,1,1,428215
pos,POS-C013880,CN[C@@H]1CN(Cc2ccccc2)CC[C@@H]1C,test,8,1,1,77756
pos,POS-C013893,CN[C@H]1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)C[C@@H]1OC,test,8,1,1,215185
pos,POS-C013905,CNc1ccc(-c2nc(N3CCOCC3)cc3ccccc23)cn1,test,4,1,1,253550
pos,POS-C013906,CNc1ccc(/C=C/c2ccc(OCCOCCOCCF)nc2)cc1,test,8,1,1,294504
pos,POS-C013912,CNc1ccc(NC(=O)C(=O)NC2CCCC(C)C2C)cn1,test,8,1,1,152747
pos,POS-C013918,CNc1cccc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1,test,5,1,1,398854
pos,POS-C013925,CNc1ccccc1C(=O)N1CCN(c2cnccn2)CC1,test,8,1,1,139813
pos,POS-C013928,CNc1nc(-c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cn2)cs1,test,5,1,1,310021
pos,POS-C013930,CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1,test,13,1,2,507264
pos,POS-C013939,CNc1nc(C)cc(C(=O)N2CCC(c3ccccc3)C2)n1,test,8,1,1,180707
pos,POS-C013951,CNc1nc(Nc2cnn([C@H]3CCN(C4COC4)C[C@@H]3F)c2Cl)ncc1C(F)(F)F,test,5,1,1,178344
pos,POS-C013959,CNc1ncc(CN2CCCC(c3nc(=O)cc(-c4cccs4)[nH]3)C2)cn1,test,8,1,1,260782
pos,POS-C013964,CNc1ncnc2c1ncn2Cc1ccccc1F,test,5,1,1,38321
pos,POS-C013981,CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1,test,13,1,1,507246
pos,POS-C013989,COC(=O)/C=C/C(O)C(O)CC/C(C)=C/C1C=C(C)C(C)C2C(CC(C)C)NC(=O)C12O,test,8,1,1,382812
pos,POS-C013992,COC(=O)C(C#N)c1nc2ccccc2nc1N1CCCCC1,test,8,1,1,172248
pos,POS-C013998,COC(=O)C(C)CNC(=O)C1CCCN1C(=O)c1cc(Cl)cc(Cl)c1,test,5,1,1,468946
pos,POS-C014015,COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)c(OC)c1,test,5,1,1,271383
pos,POS-C014040,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,5,1,1,417660
pos,POS-C014049,COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1cccc(OC)c1,test,8,1,1,317990
pos,POS-C014051,COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,test,5,1,1,479019
pos,POS-C014053,COC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2ccccc2)nc2ccccc12,test,6,1,1,383633
pos,POS-C014054,COC(=O)C(Cc1ccccc1)NC(=O)c1cc2occc2n1Cc1ccccc1,test,5,1,1,363747
pos,POS-C014057,COC(=O)C(Cc1ccccc1)NC(=O)c1cnc(OC2CCOCC2)c(Cl)c1,test,5,1,1,315086
pos,POS-C014059,COC(=O)C(N)Cc1c[nH]c2c(Cl)cccc12,test,5,1,1,25019
pos,POS-C014064,COC(=O)C(NC(=O)c1ccnc(OC2CCOCC2)c1)C(C)C,test,8,1,1,193062
pos,POS-C014078,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,test,5,1,1,406414
pos,POS-C014081,COC(=O)C1(O)C(OC(C)=O)CCC2C3(CC(c4ccoc4)OC3=O)C(C)=CCC21C(=O)OC,test,5,1,1,369087
pos,POS-C014102,COC(=O)C1=C(C)Nc2nc3cc(C)c(C)cc3n2C1c1cccc(Br)c1,test,8,1,1,307718
pos,POS-C014104,COC(=O)C1=C(C)Nc2nnnn2C1c1cccc(OC)c1,test,10,1,1,509861
pos,POS-C014106,COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccs1,test,8,1,1,178112
pos,POS-C014107,COC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1,test,5,1,1,489270
pos,POS-C014109,COC(=O)C1=C(N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl,test,8,1,1,465576
pos,POS-C014112,COC(=O)C1=C2C(=O)c3c(O)cc(CO)cc3OC2C(O)C=C1,test,5,1,1,122284
pos,POS-C014115,COC(=O)C1=CCCNC1,test,5,1,1,431408
pos,POS-C014123,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,test,8,1,1,387397
pos,POS-C014125,COC(=O)C1=CO[C@@H](C)[C@H]2CN3CC[C@]4(C(=O)Nc5ccccc54)[C@@H]3C[C@H]12,test,8,1,1,317736
pos,POS-C014133,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]1C=C[C@]21C=C([C@H](C)OC(=O)/C=C/c2ccc(O)cc2)C(=O)O1,test,5,1,1,553794
pos,POS-C014151,COC(=O)C1CC(OC)CN1C(=O)Cc1cccc(OC)c1,test,8,1,1,147598
pos,POS-C014155,COC(=O)C1CC(OC)CN1S(=O)(=O)c1cc(F)ccc1OC,test,8,1,1,71413
pos,POS-C014161,COC(=O)C1CC12CCN(C(=O)COc1ccc(F)cc1)CC2,test,16,1,1,179585
pos,POS-C014164,COC(=O)C1CCC1C(=O)NC1CC2CCC1O2,test,5,1,1,50745
pos,POS-C014170,COC(=O)C1CCCN1C(=O)c1cnc(OC2CCOCC2)c(Cl)c1,test,5,1,1,182169
pos,POS-C014171,COC(=O)C1CCN(C(=O)Cc2cc(-c3ccc(OC)cc3)on2)CC1,test,5,1,1,259358
pos,POS-C014173,COC(=O)C1CCN(C(=O)c2cn(C)c3c(=O)n(Cc4ccccc4)c(=O)[nH]c23)CC1,test,8,1,1,338379
pos,POS-C014174,COC(=O)C1CCN(C(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)CC1,test,8,1,1,376509
pos,POS-C014175,COC(=O)C1CCN(C(=O)c2nn(-c3ccc(F)cc3)cc2OC)CC1,test,5,1,1,474318
pos,POS-C014176,COC(=O)C1CCN(CCCNC(=O)c2cc3c(ccn3C)[nH]2)CC1,test,8,1,1,235345
pos,POS-C014177,COC(=O)C1CCN(CCCNc2nc3c(cnn3C)c(=O)[nH]2)CC1,test,5,1,1,153070
pos,POS-C014178,COC(=O)C1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1,test,5,1,1,222988
pos,POS-C014179,COC(=O)C1CCN(S(=O)(=O)CCCOc2cccc3c2OC(C)(C)C3)CC1,test,8,1,1,300688
pos,POS-C014180,COC(=O)C1CCN(c2nnnn2CCc2ccc(Cl)cc2)CC1,test,8,1,1,463129
pos,POS-C014183,COC(=O)C1CCc2nnc(CC(C)(C)C)n2C1,test,5,1,1,51969
pos,POS-C014196,COC(=O)C1CNCC12CN(C(=O)OC(C)(C)C)C2,test,8,1,1,52818
pos,POS-C014197,COC(=O)C1CNCCN1C(=O)OCc1ccccc1,test,8,1,1,71739
pos,POS-C014205,COC(=O)CC1CC2(C(=O)c3c(O)cccc3C2(O)C(=O)OC)C(C)O1,test,5,1,1,219934
pos,POS-C014206,COC(=O)CC1CCC(c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)CC1,test,15,1,2,342054
pos,POS-C014220,COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,test,5,1,1,545797
pos,POS-C014225,COC(=O)CCN1CCCC(N)C1,test,8,1,1,443459
pos,POS-C014226,COC(=O)CCNC(=O)C(C)Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl,test,5,1,1,244743
pos,POS-C014240,COC(=O)CC[C@H](NC(=O)NCCc1c[nH]c2ccc(Cl)cc12)C(=O)OC,test,8,1,1,223446
pos,POS-C014243,COC(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)OC)C(=O)CF,test,5,1,1,417224
pos,POS-C014249,COC(=O)CN1C(=O)N(c2ccc(C)c(F)c2)c2ncccc2S1(=O)=O,test,5,1,1,461496
pos,POS-C014278,COC(=O)C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1,test,5,1,1,33413
pos,POS-C014280,COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21,test,8,1,1,537925
pos,POS-C014290,COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@H](OC(C)=O)C2[C@](C)(C(=O)OC)C=CC(=O)[C@@]21C,test,5,1,1,406581
pos,POS-C014296,COC(=O)Cn1c(C(C)(C)C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12,test,8,1,1,146867
pos,POS-C014300,COC(=O)Cn1c(Sc2cccc(Cl)c2)nc2c(=O)n(C)c(=O)n(C)c21,test,8,1,1,516244
pos,POS-C014304,COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N,test,16,1,1,279902
pos,POS-C014308,COC(=O)N1CCC(CNC(=O)COc2cccc(OC)c2)CC1,test,5,1,1,193049
pos,POS-C014316,COC(=O)N1CCC(CNC(=O)c2ccc(Cl)s2)CC1,test,5,1,1,46579
pos,POS-C014322,COC(=O)N1CCN(CCNC(=O)c2snnc2C)CC1,test,5,1,1,32264
pos,POS-C014325,COC(=O)N1CCc2ccc(Br)cc2C1C(=O)Nc1c(C)cc(C)cc1C,test,8,1,1,314954
pos,POS-C014330,COC(=O)N1CCc2ccc(F)cc2C1C(=O)Nc1cccc2cccnc12,test,7,1,1,305259
pos,POS-C014339,COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2I)n1,test,16,1,1,108106
pos,POS-C014343,COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C,test,15,1,1,424961
pos,POS-C014350,COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1,test,8,1,1,369803
pos,POS-C014363,COC(=O)Nc1nc2ccccc2[nH]1,test,5,1,1,446399
pos,POS-C014364,COC(=O)Nc1sc(-c2nc(-c3ccccc3)c(NC(=O)OC)s2)nc1-c1ccccc1,test,5,1,1,329521
pos,POS-C014367,COC(=O)[C@@H](Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,test,5,1,1,543521
pos,POS-C014373,COC(=O)[C@@H](N)Cc1ccc(Br)cc1,test,5,1,1,2309
pos,POS-C014392,COC(=O)[C@H](C)NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,test,5,1,1,297058
pos,POS-C014394,COC(=O)[C@H](C)NC(=O)c1ccc2[nH]c(=O)[nH]c2n1,test,5,1,1,13759
pos,POS-C014395,COC(=O)[C@H](C)[C@@H](O)[C@@H]1CCCN1C(=O)OC(C)(C)C,test,5,1,1,455665
pos,POS-C014413,COC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)OC(C)(C)C,test,5,1,1,79181
pos,POS-C014418,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)N1Cc2ccccc2C1=O,test,8,1,1,386823
pos,POS-C014419,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)[nH]c2ccccc12,test,5,1,1,330593
pos,POS-C014421,COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1cccc(-n2cnnn2)c1,test,5,1,1,278637
pos,POS-C014434,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NCCC(C)(C)C,test,16,1,1,300979
pos,POS-C014435,COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](c1ccccc1)N1Cc2ccccc2C1=O,test,5,1,1,384147
pos,POS-C014437,COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(C)C)nc2onc(C)c12,test,5,1,1,315907
pos,POS-C014451,COC(=O)[C@H]1CNCC[C@@H]1NC(=O)OC(C)(C)C,test,8,1,1,33365
pos,POS-C014459,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,test,40,1,2,412745
pos,POS-C014463,COC(=O)[C@]1(CNC(=O)CC(C)(C)C)C[C@H]1S(C)(=O)=O,test,8,1,1,53478
pos,POS-C014465,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,test,5,1,1,400373
pos,POS-C014475,COC(=O)c1c(-c2ccccc2)nc2n(C)c3ccccc3n12,test,8,1,1,527581
pos,POS-C014476,COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCCN3CCOCC3)CC2)c1C,test,8,1,1,346762
pos,POS-C014478,COC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCc3ccc(C)o3)CC2)c1C,test,8,1,1,344451
pos,POS-C014489,COC(=O)c1c(NC(=O)CN2CCCN(C(C)=O)CC2)sc2c1CCC2,test,8,1,1,233385
pos,POS-C014514,COC(=O)c1c(O)c(O)cc2oc3c(c(=O)c12)COC(C)(O)C3,test,5,1,1,88971
pos,POS-C014519,COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2,test,13,1,2,536255
pos,POS-C014526,COC(=O)c1cc(C(=O)N2CCN(C)c3ccccc32)n(-c2ccccc2)n1,test,5,1,1,309050
pos,POS-C014532,COC(=O)c1cc(C)sc1NC(=O)C1CC=CCC1C(=O)O,test,5,1,1,458553
pos,POS-C014535,COC(=O)c1cc(CN[C@@H](C)c2ncc(-c3ccccc3)[nH]2)ccc1OC,test,8,1,1,315725
pos,POS-C014536,COC(=O)c1cc(N)nc(Cl)c1I,test,10,1,1,432763
pos,POS-C014544,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(OC)c1,test,5,1,1,474102
pos,POS-C014545,COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccoc1COc1ccccc1,test,5,1,1,545063
pos,POS-C014551,COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,test,5,1,1,481425
pos,POS-C014557,COC(=O)c1cc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2CO)ccc1F,test,5,1,1,268225
pos,POS-C014567,COC(=O)c1ccc(C(=O)CC(Nc2ccc(C)cc2)C(C)C)cc1,test,5,1,1,320962
pos,POS-C014574,COC(=O)c1ccc(C(=O)N2CCC(N)CC2)cc1,test,8,1,1,71668
pos,POS-C014581,COC(=O)c1ccc(C(=O)NCC(OC)c2cccc(F)c2)cc1,test,5,1,1,209848
pos,POS-C014589,COC(=O)c1ccc(C(=O)NCc2nn(CCN3CCCC3)c(=O)c3ccccc23)cc1,test,8,1,1,367452
pos,POS-C014591,COC(=O)c1ccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)cc1,test,5,1,1,282657
pos,POS-C014594,COC(=O)c1ccc(C(=O)OC)c(NC(=O)Cc2ccc(OC)cc2)c1,test,5,1,1,251115
pos,POS-C014614,COC(=O)c1ccc(CSc2nnnn2Cc2ccccc2)cc1,test,5,1,1,522818
pos,POS-C014623,COC(=O)c1ccc(N2CCC(NC(=O)OC(C)(C)C)C2)nc1,test,7,1,1,151055
pos,POS-C014630,COC(=O)c1ccc(NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)cc1,test,8,1,1,334309
pos,POS-C014634,COC(=O)c1ccc(NC(=O)Cn2c(=O)n(CCc3ccccc3)c(=O)c3ncccc32)cc1,test,8,1,1,374607
pos,POS-C014647,COC(=O)c1ccc(OC)c(S(=O)(=O)NC2CCn3nccc3C2)c1,test,5,1,1,139612
pos,POS-C014654,COC(=O)c1ccc(Oc2nc3ccccc3n3c(C)nnc23)cc1,test,5,1,1,200745
pos,POS-C014668,COC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(N3CCSC3)nc2c1,test,8,1,1,481785
pos,POS-C014681,COC(=O)c1ccc2nc(NC(=O)CCn3cnnn3)sc2c1,test,8,1,1,38982
pos,POS-C014686,COC(=O)c1cccc(C#Cc2cccc(NC(=O)N3CCn4nnc(CO)c4C3)c2)c1,test,8,1,1,350242
pos,POS-C014691,COC(=O)c1cccc(C2CCNCC2)c1,test,8,1,1,452258
pos,POS-C014698,COC(=O)c1cccc(NC(=O)CSc2cc(C)nc(C)n2)c1,test,8,1,1,131153
pos,POS-C014699,COC(=O)c1cccc(NC(=O)Cc2noc3ccc(C)cc23)c1,test,5,1,1,204516
pos,POS-C014720,COC(=O)c1ccccc1NC(=O)CCc1ccc(-c2ccccc2)o1,test,8,1,1,541630
pos,POS-C014732,COC(=O)c1ccccc1NC(=O)c1ccc(-n2cccn2)cc1,test,8,1,1,202103
pos,POS-C014743,COC(=O)c1ccccc1SCC(=O)Nc1nccs1,test,8,1,1,38661
pos,POS-C014745,COC(=O)c1cccn2cc(CSc3nnnn3C(C)(C)C)nc12,test,8,1,1,101351
pos,POS-C014746,COC(=O)c1cccnc1,test,15,1,1,433260
pos,POS-C014750,COC(=O)c1cn(CC(=O)N2C(C)CCCC2C)c2ccccc12,test,8,1,1,264195
pos,POS-C014752,COC(=O)c1cn(CC(=O)NC2CCCCCC2)c2ccccc12,test,8,1,1,264274
pos,POS-C014754,COC(=O)c1cn(Cc2ccc(Cl)cc2)nc1S(=O)(=O)N1CCSCC1,test,5,1,1,133418
pos,POS-C014756,COC(=O)c1cnc(C2CCNCC2)[nH]1,test,5,1,1,4905
pos,POS-C014759,COC(=O)c1cnc(NCCCNC(C)=O)c2ccsc12,test,8,1,1,69101
pos,POS-C014760,COC(=O)c1cnc2c(c1)CCCN2C(=O)N1CCCC(O)C1,test,8,1,1,463688
pos,POS-C014763,COC(=O)c1cnc2nc(C)ccc2c1Nc1cc(F)ccc1C,test,8,1,1,472216
pos,POS-C014767,COC(=O)c1cnn(-c2cc(Oc3cc(C)ccc3C)nc(C)n2)c1N,test,5,1,1,529767
pos,POS-C014770,COC(=O)c1coc(Cn2cnc3sc4c(c3c2=O)CCC(C)C4)c1,test,8,1,1,529135
pos,POS-C014780,COC(=O)c1nc(NC(=O)CCCn2cccc2)sc1CC(C)C,test,8,1,1,190442
pos,POS-C014783,COC(=O)c1ncc(NC(=O)NCC2CCCC(C)O2)cc1Cl,test,5,1,1,105255
pos,POS-C014789,COC(=O)c1nn(Cc2ccc(Cl)cc2)c2c1Cc1ccccc1-2,test,5,1,1,532574
pos,POS-C014798,COC(=O)c1sc2ccccc2c1NC(=O)CCc1ccccc1,test,5,1,1,244327
pos,POS-C014799,COC(=O)c1sc2ccccc2c1NC(=O)c1c(C)cnn1C,test,8,1,1,516446
pos,POS-C014801,COC(=O)c1sc2nc3c(c(-c4ccc(C)o4)c2c1N)CCCC3,test,8,1,1,210649
pos,POS-C014805,COC(=O)c1sccc1-n1c(C)ccc1C,test,5,1,1,25733
pos,POS-C014806,COC(=O)c1sccc1NC(=O)CN1CCCN(Cc2ccccc2F)S1(=O)=O,test,5,1,1,216798
pos,POS-C014808,COC(=O)c1sccc1NC(=O)COc1cncc(Cl)c1,test,5,1,1,36578
pos,POS-C014810,COC(=O)c1sccc1NC(=O)CSc1ncccn1,test,5,1,1,505309
pos,POS-C014814,COC(=O)c1sccc1NC(=O)c1ncn(-c2ccc(C)cc2)n1,test,5,1,1,121605
pos,POS-C014827,COC(C)(C(=O)O)C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,test,5,1,1,146029
pos,POS-C014835,COC(C)(CNC(=O)C(C)Oc1ccccc1)c1cccc(Cl)c1,test,5,1,1,258173
pos,POS-C014845,COC(C)(c1ccccc1)c1nc(-c2ccc(C)n(C)c2=O)no1,test,8,1,1,213572
pos,POS-C014850,COC(C)C(=O)Nc1cccc(NC(=O)CCC2CCNC2)c1,test,7,1,1,194518
pos,POS-C014852,COC(C)CS(=O)(=O)Nc1cc(Cl)cc2cn[nH]c12,test,5,1,1,15463
pos,POS-C014858,COC(C)c1noc(COc2ccc(F)cc2-c2ccnn2C)n1,test,8,1,1,517323
pos,POS-C014870,COC(CNC(=O)NCc1ccc(F)cc1)c1cccc(F)c1,test,8,1,1,170506
pos,POS-C014871,COC(CNC(=O)NCc1cccs1)c1ccccc1C,test,5,1,1,142287
pos,POS-C014880,COC(CNC(=O)c1nc2ccccc2s1)c1ccsc1,test,5,1,1,87904
pos,POS-C014888,COC(O)(CC(C)C)C1Oc2cc(C)[nH]c(=O)c2O1,test,8,1,1,50811
pos,POS-C014894,COC1(C(=O)Nc2cc(C)n(-c3ccccc3)n2)CCOCC1,test,8,1,1,183238
pos,POS-C014907,COC1(CC(=O)Nc2cccc(CN)c2)CCC1,test,5,1,1,455153
pos,POS-C014920,COC1(CNC(=O)Nc2cccs2)Cc2ccccc2C1,test,5,1,1,134754
pos,POS-C014922,COC1(CNC(=O)c2ccc(-c3ccsc3)cc2)CCSC1,test,5,1,1,177953
pos,POS-C014929,COC1(CNc2cc(C)nc3onc(C)c23)CCOCC1,test,7,1,1,108586
pos,POS-C014934,COC1(c2ccnn2C)CN(c2ccnc(-c3ccccc3)n2)C1,test,7,1,1,214543
pos,POS-C014939,COC1=C(Cl)[C@](C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O,test,5,1,1,461235
pos,POS-C014942,COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,test,8,1,1,272471
pos,POS-C014954,COC1=CC(=O)O[C@@H](/C=C/c2ccccc2)[C@@H]1O,test,5,1,1,62453
pos,POS-C014958,COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1,test,10,1,2,531218
pos,POS-C014962,COC1C(O)C(C)OC(OC2C(CO)O[C@@H](O[C@@H]3CC4CCC5C(CC[C@]6(C)[C@@H](C7=CC(=O)OC7)CC[C@]56O)[C@@]4(C)[C@H](O)C3)C(O)C2O)C1O,test,5,1,1,416433
pos,POS-C014971,COC1CC(N(C)C(=O)C2(S(C)(=O)=O)CCCC2)C1,test,5,1,1,53468
pos,POS-C014976,COC1CC(O[C@H]2CC[C@@]3(C)C(=CC[C@]4(O)C3[C@H](O)[C@@H](O)[C@]3(C)[C@@H]([C@H](C)O)CC[C@@]34O)C2)OC(C)C1OC1CC(OC)C(OC2CC(OC)C(OC3OC(C)C(OC4OC(CO)C(O)C(O)C4O)C(OC)C3O)C(C)O2)C(C)O1,test,5,1,1,426238
pos,POS-C014982,COC1CCC(CNC(=O)C2NCC23CCCC3)CC1,test,8,1,1,521370
pos,POS-C014984,COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1,test,15,1,1,543652
pos,POS-C014996,COC1CCCN(C(=O)NCc2coc(-c3ccccc3)n2)C1,test,8,1,1,183292
pos,POS-C014997,COC1CCCN(C(=O)NCc2ncoc2C)C1,test,8,1,1,32107
pos,POS-C015006,COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,test,5,1,1,333707
pos,POS-C015008,COC1CCN(C2(CNc3cncc4ncnn34)CCCC2)CC1,test,8,1,1,196122
pos,POS-C015012,COC1CCN(C2CCN(S(=O)(=O)c3ccc(Oc4cccc(C)c4)cc3)CC2)C1,test,8,1,1,359211
pos,POS-C015014,COC1CCN(C2CN(S(=O)(=O)c3cccs3)C2)CC1,test,8,1,1,51140
pos,POS-C015017,COC1CCN(c2ccc(C(=O)NCCn3cccc3)cc2)C1,test,5,1,1,227511
pos,POS-C015029,COCC(=O)N1CCN(C(=O)Cn2nnnc2-c2ccccc2)CC1,test,4,1,1,144403
pos,POS-C015037,COCC(=O)N1CCN(C(=O)c2cccc(NCc3nc(C)cs3)c2)CC1,test,8,1,1,265556
pos,POS-C015046,COCC(=O)NC1CC(CO)N(Cc2c[nH]c3ccccc23)C1,test,5,1,1,190253
pos,POS-C015066,COCC(C)(CC(=O)O)NC(=O)c1cccc(C)n1,test,8,1,1,48963
pos,POS-C015068,COCC(C)C(=O)NC1CCN(c2ccc(Cl)cc2)C1,test,5,1,1,107678
pos,POS-C015076,COCC(C)Oc1ccc(Cl)cc1S(=O)(=O)NC(=O)C1CCCOC1,test,5,1,1,147864
pos,POS-C015079,COCC(CC(C)C)NCC1CCCc2ccc(C(=O)O)cc21,test,5,1,1,272198
pos,POS-C015089,COCC(Nc1ccc2nc(C3CC3)oc2c1)C1CCOCC1,test,8,1,1,230784
pos,POS-C015101,COCC1(C(=O)O)CCN(C(=O)c2ccc3c(c2)CCCC3)C1,test,8,1,1,229852
pos,POS-C015111,COCC1(CNc2nccn3c(C)nnc23)CCNCC1,test,5,1,1,78448
pos,POS-C015124,COCC1(O)CCN(C(=O)c2cccc3cnccc23)CC1,test,8,1,1,179792
pos,POS-C015135,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,test,13,1,1,323496
pos,POS-C015139,COCC1CCN(C(=O)c2ccc(C(=O)NCc3cccc(C)c3)cc2)C1,test,8,1,1,340794
pos,POS-C015142,COCC1CN(C(=O)NCC2(C3CCC3)CCC2)CC(C)(C)O1,test,7,1,1,238077
pos,POS-C015149,COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,test,15,1,1,476458
pos,POS-C015155,COCCC(C)(O)CNC(=O)Cn1c(=O)oc2ccccc21,test,5,1,1,106180
pos,POS-C015165,COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,test,29,1,1,234536
pos,POS-C015167,COCCCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O,test,5,1,1,180427
pos,POS-C015201,COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,test,8,1,1,545870
pos,POS-C015209,COCCN(C)c1ncnc2c1oc1ccccc12,test,8,1,1,64004
pos,POS-C015215,COCCN(Cc1ccoc1)C(=O)C1COc2ccccc2O1,test,8,1,1,524285
pos,POS-C015220,COCCN(Cc1ccoc1)S(=O)(=O)c1cc(C)c(C)cc1C,test,5,1,1,526316
pos,POS-C015222,COCCN(Cc1ccsc1)C(=O)Cc1c(C)noc1C,test,8,1,1,459591
pos,POS-C015228,COCCN1C(=O)CN(Cc2ccc(C)cc2)C(=O)C1c1cccs1,test,2,1,1,259198
pos,POS-C015242,COCCN1CCC(N2CCCN(C(=O)c3cc(Cl)ccc3OC)CC2)C1=O,test,5,1,1,298577
pos,POS-C015245,COCCN1CCC(N2CCCN(S(=O)(=O)c3cccs3)CC2)C1=O,test,5,1,1,153663
pos,POS-C015253,COCCN1CCC(NC(=O)c2cnn(-c3ccccc3)c2N)CC1,test,8,1,1,233725
pos,POS-C015263,COCCN1CCN(c2nccc3c(=O)[nH]cnc23)CC1,test,8,1,1,510875
pos,POS-C015272,COCCNC(=O)CSc1nc(-c2ccc(C)cc2)[nH]c1-c1ccccc1,test,5,1,1,315659
pos,POS-C015274,COCCNC(=O)CSc1nc2ccsc2c(=O)n1CCC(C)C,test,8,1,1,150969
pos,POS-C015280,COCCNC(=O)Cn1nc(C(=O)O)c2ccccc2c1=O,test,5,1,1,64377
pos,POS-C015290,COCCNC(=O)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1,test,8,1,1,278317
pos,POS-C015293,COCCNC(=O)c1cccc(NC(=O)C2CCCCC2)c1,test,8,1,1,192620
pos,POS-C015296,COCCNC(=O)c1nc2ccccn2c1-c1ccc(F)cc1,test,8,1,1,164146
pos,POS-C015299,COCCNC1CCC(Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1,test,8,1,1,494349
pos,POS-C015317,COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12,test,2,1,1,545615
pos,POS-C015320,COCCOC1CCC(Nc2cc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1,test,8,1,1,342137
pos,POS-C015321,COCCOC1CCN(C(=O)Cc2cnn(C)c2)C1,test,8,1,1,52036
pos,POS-C015331,COCCOc1cc(C(=O)Nc2ccccc2C(C)C)ccn1,test,8,1,1,224556
pos,POS-C015339,COCCOc1ccc(C(=O)NCCC2=CCCCC2)cc1,test,8,1,1,477030
pos,POS-C015340,COCCOc1ccc(C2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C(F)(F)F)cc1,test,5,1,1,333632
pos,POS-C015342,COCCOc1ccc(Cl)cc1S(=O)(=O)NC(=O)C1=COCC1,test,5,1,1,65647
pos,POS-C015354,COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2,test,14,1,1,546901
pos,POS-C015360,COCCc1ccc(Oc2ncnc3sc4c(c23)CCC4)cc1,test,8,1,1,209902
pos,POS-C015362,COCCc1nc(-c2cnc(C3CCCC3)nc2N)no1,test,8,1,1,510846
pos,POS-C015364,COCCc1nnc2sc(-c3ccc(N(C)C)cc3)nn12,test,8,1,1,454659
pos,POS-C015372,COCCn1c(C(=O)N2CCC(Oc3nccs3)C2)cc2c(=O)n3ccccc3nc21,test,8,1,1,311724
pos,POS-C015375,COCCn1c(C(=O)NCCc2c[nH]c3ccc(OC)cc23)cc2ccccc21,test,5,1,1,354867
pos,POS-C015380,COCCn1c(C)cc(C)c(C(=O)NCCn2cccn2)c1=O,test,8,1,1,149434
pos,POS-C015381,COCCn1c(C)cc(C)c(C(=O)NCc2nc(C)no2)c1=O,test,5,1,1,106853
pos,POS-C015384,COCCn1c(CCc2ccccc2)nnc1SCC(=O)N1CCCCC1C,test,8,1,1,325839
pos,POS-C015404,COCCn1cc(C(=O)c2ccc(C)cc2)c(=O)c2cc(F)ccc21,test,8,1,1,537674
pos,POS-C015407,COCCn1cc(CC(=O)Nc2n[nH]c(Cc3ccc(OC)cc3)n2)c2ccccc21,test,8,1,1,355185
pos,POS-C015411,COCCn1cc(NC(=O)C2NCCOc3ccccc32)cn1,test,8,1,1,143613
pos,POS-C015419,COCCn1ccc(C(=O)N2CCO[C@H](c3cccc(F)c3)[C@H]2C)n1,test,8,1,1,223975
pos,POS-C015426,COCCn1ccc2c(OCC(=O)N3CCn4c(nnc4C(F)(F)F)C3)cccc21,test,8,1,1,251787
pos,POS-C015429,COCCn1cnc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc21,test,8,1,1,196154
pos,POS-C015430,COCCn1cnc2c(N3CCN(c4nc5c(OC)ccc(C)c5s4)CC3)ncnc21,test,8,1,1,320860
pos,POS-C015435,COCCn1nc(C)c(CN(C)C(=O)c2n[nH]c3c2C[C@H](C)O[C@@H]3C)c1C,test,8,1,1,272121
pos,POS-C015445,COCOc1ccc(NC(=O)c2cccc(Nc3cnccn3)c2)cc1,test,5,1,1,247224
pos,POS-C015449,COC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,test,5,1,1,251100
pos,POS-C015453,COC[C@@]12CCC(OC)C34C(C(C(OC)[C@@H]31)[C@]1(O)[C@@H]3[C@H]4C[C@@](O)([C@@H]3OC(=O)c3ccccc3)[C@@H](OC)[C@@H]1O)N(C)C2,test,4,1,1,409796
pos,POS-C015455,COC[C@@]12CC[C@H](OC)[C@]34C([C@H]([C@H](OC)[C@H]13)[C@]1(O)[C@H]3[C@@H](O)[C@](O)(C[C@H]34)[C@@H](OC)[C@@H]1O)N(C)C2,test,5,1,1,550032
pos,POS-C015479,COCc1cc(NC(=O)NC2CCOC(C)(C)C2)ncn1,test,8,1,1,78274
pos,POS-C015481,COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1,test,8,1,1,399584
pos,POS-C015488,COCc1cccc(C(=O)N(C)Cc2nc(=O)c3ccccc3[nH]2)c1,test,8,1,1,533492
pos,POS-C015498,COCc1ccnc(NC(=O)N[C@H](CO)C(C)C)n1,test,8,1,1,32658
pos,POS-C015500,COCc1ccsc1C(=O)N1CCCC(C(=O)O)C1,test,5,1,1,48000
pos,POS-C015502,COCc1cn(C2CC3CCC(C2)N3C(=O)C2CCC2)nn1,test,8,1,1,152827
pos,POS-C015504,COCc1cn(C2CC3CCC(C2)N3Cc2coc(C)n2)nn1,test,8,1,1,151541
pos,POS-C015523,COCc1nc(NC(=O)CC(Cn2cccc2)c2ccc(Cl)cc2)n[nH]1,test,5,1,1,216260
pos,POS-C015534,COCc1nc2ccccc2n1Cc1noc(-c2ccco2)n1,test,8,1,1,121548
pos,POS-C015536,COCc1nc2n(n1)CC(Nc1nc3ccccc3o1)CC2,test,8,1,1,97367
pos,POS-C015544,COCc1ncsc1C(=O)O,test,5,1,1,430264
pos,POS-C015554,COCc1nnc([C@]23CC[C@H]2CCN3C(=O)Cc2cc(C(F)(F)F)ccn2)o1,test,8,1,1,212984
pos,POS-C015555,COCc1nnc2sc(Cc3cccc4ccccc34)nn12,test,8,1,1,121675
pos,POS-C015559,COCc1nsc(N2CC3CN(c4cnccn4)CC3C2)n1,test,8,1,1,454803
pos,POS-C015560,COCc1nsc(N2CCC(CN(C)c3cc(C(F)(F)F)ccn3)CC2)n1,test,8,1,1,186158
pos,POS-C015562,COCc1nsc(N2CCN(Cc3ccccc3)CC2)n1,test,8,1,1,107112
pos,POS-C015573,CON(C)C(=O)c1ccccc1NC(=O)c1noc2c1CCCC2,test,5,1,1,176272
pos,POS-C015576,CON1CCC(CC(=O)NC(C)c2nn(C)cc2O)CC1,test,8,1,1,79436
pos,POS-C015579,CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1,test,13,1,1,497721
pos,POS-C015583,CO[C@@H](Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O,test,6,1,1,493613
pos,POS-C015587,CO[C@@H]1CCN(C(=O)C(=O)N2CC(N)C3(CC3)C2)C1,test,5,1,1,52031
pos,POS-C015613,CO[C@@]1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)CO[C@@H]21,test,5,1,1,98621
pos,POS-C015614,CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21,test,5,1,1,513797
pos,POS-C015617,CO[C@H]([C@@H](C)C(=O)O)[C@@H]1CCCN1C(=O)OC(C)(C)C,test,5,1,1,455675
pos,POS-C015618,CO[C@H](c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12)[C@@H](C)OC,test,5,1,1,248077
pos,POS-C015620,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,test,5,1,1,416137
pos,POS-C015628,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,7,1,1,411807
pos,POS-C015633,CO[C@H]1CCN(C(=O)Nc2ncn(C3CCCCC3)n2)C1,test,8,1,1,455606
pos,POS-C015641,CO[C@H]1C[C@@H](C(N)=O)N(CC(=O)Nc2nc(-c3ccc(F)c(F)c3)cs2)C1,test,8,1,1,170703
pos,POS-C015654,CO[C@H]1[C@H](O)[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)O[C@@H](C)[C@@H]1O,test,5,1,1,498267
pos,POS-C015662,COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O,test,8,1,1,527112
pos,POS-C015666,COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C,test,5,1,1,487091
pos,POS-C015670,COc1c(C(=O)CC(=O)c2ccccc2)ccc2occc12,test,8,1,1,201073
pos,POS-C015671,COc1c(C(=O)CC(OC)c2ccccc2)ccc2occc12,test,5,1,1,247714
pos,POS-C015684,COc1c(C(=O)O)cnn1C,test,5,1,1,430791
pos,POS-C015691,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,test,5,1,1,409052
pos,POS-C015692,COc1c(C)c(OCC(O)C(C)(C)O)cc2c1CNC2=O,test,5,1,1,514676
pos,POS-C015710,COc1c(C)cnc(CN(C)C(=O)C2CC(=O)N(C)C2)c1C,test,8,1,1,150647
pos,POS-C015717,COc1c(C)cnc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1C,test,8,1,1,544857
pos,POS-C015729,COc1c(CC=C(C)C)c(O)cc2c1C[C@H](c1ccc(O)c(CC=C(C)C)c1O)CO2,test,8,1,1,496400
pos,POS-C015733,COc1c(CO)c(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)cc2c1C(=O)c1ccccc1C2=O,test,5,1,1,552332
pos,POS-C015740,COc1c(Cl)cc(NC(=O)c2cnn(-c3ccccn3)c2C)cc1Cl,test,5,1,1,158591
pos,POS-C015745,COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,test,8,1,1,487647
pos,POS-C015748,COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCCCC1,test,6,1,1,391941
pos,POS-C015758,COc1c(O)cc2c(=O)c3c(O)cc(O)c(CC=C(C)C)c3oc2c1CC=C(C)C,test,5,1,1,367794
pos,POS-C015764,COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,test,5,1,1,118141
pos,POS-C015767,COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O,test,5,1,1,117999
pos,POS-C015780,COc1c(O)ccc2oc(-c3ccccc3)cc(=O)c12,test,8,1,1,117889
pos,POS-C015785,COc1c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2c1OC,test,8,1,1,402951
pos,POS-C015791,COc1c(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,test,8,1,1,544901
pos,POS-C015802,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,test,8,1,1,393786
pos,POS-C015807,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C(C(C)(C)O)C(C)(CCC(=O)O)C1C2,test,8,1,1,382107
pos,POS-C015808,COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(O)(CCC3(C)C1C2)OC4(C)C,test,4,1,1,381398
pos,POS-C015819,COc1c2c(c(O)c3c(=O)c4c(OC)cccc4oc13)C1CCCC(C)(O2)O1,test,8,1,1,309781
pos,POS-C015831,COc1c2c(cc3oc4cccc(O)c4c(=O)c13)O[C@H]1OC=C[C@@]21O,test,5,1,1,527132
pos,POS-C015834,COc1c2ccc(C(=O)N3CC(Cn4nc(-c5cccnc5)ccc4=O)C3)cc2nn1C,test,8,1,1,351578
pos,POS-C015838,COc1c2ccoc2c(CC(O)C(C)(C)O)c2oc(=O)ccc12,test,5,1,1,173677
pos,POS-C015861,COc1cc(-c2cc(-c3cccc(O)c3)cnc2N)cc(OC)c1OC,test,8,1,1,282611
pos,POS-C015875,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,test,3,1,1,354166
pos,POS-C015880,COc1cc(-c2ccccn2)nc(/C=N/O)c1SC,test,8,1,1,40304
pos,POS-C015886,COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)ccc1O,test,4,1,1,160761
pos,POS-C015896,COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C,test,5,1,1,389625
pos,POS-C015918,COc1cc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)ccc1O,test,8,1,1,247933
pos,POS-C015920,COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(O)c3c(=O)c2OC)ccc1O,test,5,1,1,367710
pos,POS-C015924,COc1cc(/C=C(\C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O,test,4,1,1,240352
pos,POS-C015925,COc1cc(/C=C/C(=O)/C=C(O)/C=C/c2ccc(O)c(OC)c2)ccc1O,test,5,1,1,486664
pos,POS-C015928,COc1cc(/C=C/C(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O,test,5,1,1,314793
pos,POS-C015938,COc1cc(/C=C/C(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(OC)c1OC,test,5,1,1,352008
pos,POS-C015945,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,test,8,1,1,551011
pos,POS-C015949,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,test,5,1,1,409297
pos,POS-C015957,COc1cc(/C=C/c2ccc(NC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1,test,5,1,1,398643
pos,POS-C015962,COc1cc(/C=C2\CCCN([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1,test,4,1,1,377097
pos,POS-C015964,COc1cc(/C=N/N(c2ccccc2)c2ccccc2)cc(OC)c1OC,test,5,1,1,334084
pos,POS-C015976,COc1cc(/C=N/n2cnnc2)cc(I)c1OCc1ccccc1C#N,test,5,1,1,200254
pos,POS-C015983,COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCOCC1,test,5,1,1,516808
pos,POS-C015992,COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCN(C(=O)c2ccco2)CC1,test,8,1,1,309196
pos,POS-C015993,COc1cc(=O)n(-c2ccccc2)nc1C(=O)Nc1ccc(Br)cc1F,test,5,1,1,198584
pos,POS-C015996,COc1cc(=O)n(C)cc1C(=O)N1CC(Cn2cc(C)cn2)C1,test,8,1,1,143780
pos,POS-C015997,COc1cc(=O)n(C)cc1C(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1,test,5,1,1,340034
pos,POS-C016007,COc1cc(=O)oc(/C=C/C=C/C=C/[C@H]2O[C@H]3O[C@H](C)[C@](C)(O)[C@@]3(C)[C@H]2O)c1C,test,5,1,1,343977
pos,POS-C016008,COc1cc(=O)oc(C(C)C(C)O)c1CO,test,8,1,1,504673
pos,POS-C016014,COc1cc(C(=O)/C(C)=C(/C)C(=O)c2ccc(O)c(OC)c2)ccc1O,test,8,1,1,283995
pos,POS-C016017,COc1cc(C(=O)N(C)C)ccc1NC(=O)N1CCC(F)(CO)C1,test,8,1,1,148083
pos,POS-C016020,COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C,test,8,1,1,399145
pos,POS-C016029,COc1cc(C(=O)N2CCC(Cc3cccnc3)CC2)ccc1C,test,8,1,1,292198
pos,POS-C016034,COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1,test,8,1,1,554596
pos,POS-C016035,COc1cc(C(=O)N2CCC3(CC2)NC(=O)c2ccc(Cl)cc2N3)cc(OC)c1OC,test,5,1,1,490324
pos,POS-C016041,COc1cc(C(=O)N2CCN(C(=O)c3ncoc3C)CC2)ccc1C,test,5,1,1,221553
pos,POS-C016048,COc1cc(C(=O)NC(C(=O)O)C(C)C)cc(OC)c1OC,test,5,1,1,109788
pos,POS-C016057,COc1cc(C(=O)NC2CCN(c3cc(=O)[nH]cn3)C2)ccc1Cl,test,8,1,1,517132
pos,POS-C016061,COc1cc(C(=O)NCC(C)(C)c2ccsc2)cc(OC)c1OC,test,5,1,1,475994
pos,POS-C016062,COc1cc(C(=O)NCC(c2ccccc2)N(C)C)cc(OC)c1OC,test,8,1,1,296680
pos,POS-C016063,COc1cc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC,test,8,1,1,385198
pos,POS-C016080,COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,test,13,1,1,408865
pos,POS-C016081,COc1cc(C(=O)Nc2cc(C(=O)N3CCOCC3)cn(C)c2=O)cc(OC)c1OC,test,5,1,1,487931
pos,POS-C016084,COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CC1,test,8,1,1,306663
pos,POS-C016087,COc1cc(C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc(OC)c1OC,test,8,1,1,321175
pos,POS-C016092,COc1cc(C(=O)Nc2cccc(Cl)n2)cc(OC)c1OC,test,5,1,1,456847
pos,POS-C016096,COc1cc(C(=O)Nc2cnn(CC(=O)O)c2)cc(OC)c1C,test,5,1,1,97046
pos,POS-C016109,COc1cc(C(=O)O)ccc1S(=O)(=O)N(CC1CCOC1)C1CC1,test,5,1,1,147629
pos,POS-C016110,COc1cc(C(=O)O)n(-c2ncccc2Cl)n1,test,8,1,1,7669
pos,POS-C016114,COc1cc(C(=O)OC2(C(=O)O)CC3CCC(C2)N3C)cc(OC)c1OC,test,5,1,1,268023
pos,POS-C016117,COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,test,5,1,1,497896
pos,POS-C016126,COc1cc(C(=O)c2ccc(-c3csc(N)n3)cc2-n2cncn2)cc(OC)c1OC,test,8,1,1,307527
pos,POS-C016127,COc1cc(C(=O)c2ccc(-c3csc(NC(=O)[C@@H](N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC,test,16,1,1,386485
pos,POS-C016128,COc1cc(C(=S)N2CCCCC2)cc(Br)c1OC(C)C,test,5,1,1,147670
pos,POS-C016131,COc1cc(C(C)=O)ccc1OCC(=O)NCCn1nc(-c2ccc(F)cc2)ccc1=O,test,5,1,1,350818
pos,POS-C016151,COc1cc(C)c(C(=O)N2CCCC2c2c(C)n[nH]c2C)cc1OC,test,8,1,1,267103
pos,POS-C016157,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,test,7,1,1,405940
pos,POS-C016177,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,test,8,1,1,402908
pos,POS-C016179,COc1cc(C)c2c(OC)c(C)c(=O)oc2c1OC,test,7,1,1,67725
pos,POS-C016187,COc1cc(C)cc(CNC(=O)c2cnn3ccc(C)nc23)c1,test,8,1,1,172004
pos,POS-C016191,COc1cc(C)ccc1NC(=O)c1cnn2ccccc12,test,5,1,1,123961
pos,POS-C016193,COc1cc(C)cnc1C(=O)NCC1CCN(C2CC2)CC1,test,8,1,1,194205
pos,POS-C016197,COc1cc(C)n(CCNC(=O)c2ccc(-c3ccsc3)cc2)c(=O)c1,test,5,1,1,282559
pos,POS-C016207,COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)NC3=C2C(=O)CCC3)cc(Cl)c1O,test,5,1,1,549265
pos,POS-C016225,COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1O,test,2,1,1,309856
pos,POS-C016249,COc1cc(CCc2ccccc2)c(C(=O)O)c2c1CC(C(C)(C)O)O2,test,5,1,1,319085
pos,POS-C016254,COc1cc(CN2CCC(C(=O)NC(C)(C)C)C2)cc(OC)c1,test,8,1,1,236775
pos,POS-C016256,COc1cc(CN2CCCC(c3nc4ccccc4o3)C2)cc(OC)c1,test,8,1,1,487818
pos,POS-C016282,COc1cc(CNC(C)(C)CO)ccc1OCc1cccs1,test,5,1,1,191871
pos,POS-C016286,COc1cc(CNC2CCCC2)cc(Cl)c1OCC(N)=O,test,5,1,1,107727
pos,POS-C016288,COc1cc(CNC2CCCCCC2)ccc1OCC(N)=O,test,5,1,1,526758
pos,POS-C016310,COc1cc(Cc2cnc(N)nc2N)cc(Br)c1OC,test,8,1,1,42836
pos,POS-C016312,COc1cc(Cc2noc(C3(Cc4ccccc4F)CC3)n2)ccc1S(C)(=O)=O,test,5,1,1,486714
pos,POS-C016315,COc1cc(Cl)c(C(=O)N[C@@H](CNC2CCC(N)CC2)Cc2ccc(C#N)cc2)cc1-c1ccc(CN[C@H](C)c2ccc(C)cc2)o1,test,4,1,1,417907
pos,POS-C016322,COc1cc(Cl)cc(C(=O)NCCc2nc(-c3ccccn3)cs2)c1,test,8,1,1,203273
pos,POS-C016325,COc1cc(Cl)ccc1C(=O)N1CCN(c2ccc(-c3nc(C)c(C)s3)cn2)CC1,test,5,1,1,335418
pos,POS-C016330,COc1cc(Cl)ccc1CNC(=O)NCC1CCCN1C,test,8,1,1,109878
pos,POS-C016331,COc1cc(Cl)nn(-c2ccccc2)c1=O,test,16,1,1,20545
pos,POS-C016335,COc1cc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3ncccc32)cc(OC)c1,test,5,1,1,349048
pos,POS-C016336,COc1cc(Cn2cnc(-c3ccccc3)cc2=O)cc(OC)c1,test,8,1,1,246418
pos,POS-C016338,COc1cc(F)c(NC(=O)N2CCCN(C(C)C)CC2)cc1OC,test,7,1,1,195420
pos,POS-C016339,COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccccc2)c(F)c1,test,5,1,1,206004
pos,POS-C016344,COc1cc(F)ccc1-c1ccnc2nc(-c3ccco3)nn12,test,11,1,2,116567
pos,POS-C016346,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@@](C)(=N)=O)c2)n1,test,5,1,1,472712
pos,POS-C016347,COc1cc(F)ccc1-c1ncnc(Nc2cccc(C[S@](C)(=N)=O)c2)n1,test,8,1,1,472717
pos,POS-C016350,COc1cc(N(C2CC2)C2CCN(C(=O)c3c(C)noc3C)CC2)ncn1,test,8,1,1,267708
pos,POS-C016352,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,test,13,1,1,291592
pos,POS-C016362,COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1,test,3,1,1,403164
pos,POS-C016367,COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1,test,5,1,1,553091
pos,POS-C016369,COc1cc(N2CCC(c3ccc4cccnc4n3)CC2)ncn1,test,8,1,1,214873
pos,POS-C016370,COc1cc(N2CCCC(COc3cc(C#N)ccn3)C2)ncn1,test,8,1,1,177536
pos,POS-C016382,COc1cc(N2CCN(Cc3c(C)noc3C)CC2)ncn1,test,8,1,1,109166
pos,POS-C016387,COc1cc(N2CCN(c3cc(C4CCC4)ncn3)CC2)ncn1,test,8,1,1,188977
pos,POS-C016388,COc1cc(N2CCN(c3ccc(C#N)cn3)CC2=O)ccn1,test,8,1,1,461920
pos,POS-C016393,COc1cc(N2CCN(c3nccn4c(C)nnc34)CC2)ncn1,test,8,1,1,101534
pos,POS-C016398,COc1cc(N2CCc3cc(OC)c(OC)cc3C2)ncn1,test,8,1,1,138659
pos,POS-C016415,COc1cc(NC(=O)CSCc2ccccc2)cc(OC)c1OC,test,5,1,1,223095
pos,POS-C016422,COc1cc(NC(=O)Cn2cnc(C(C)C)cc2=O)cc(OC)c1,test,8,1,1,183946
pos,POS-C016423,COc1cc(NC(=O)Cn2nc(C(F)(F)F)c3c2CCC3)cc(OC)c1OC,test,8,1,1,474234
pos,POS-C016433,COc1cc(NC(=O)NC2CN(C3CCOCC3)C2)cc(OC)c1,test,8,1,1,194677
pos,POS-C016435,COc1cc(NC(=O)NCC2CCCO2)ncn1,test,8,1,1,17628
pos,POS-C016441,COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1,test,5,1,1,492360
pos,POS-C016449,COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1,test,5,1,1,241127
pos,POS-C016465,COc1cc(NC(C)CCCN)c2ncccc2c1,test,10,1,1,108184
pos,POS-C016468,COc1cc(NC2CCN(C(=O)c3cccc(C)c3)CC2)ncn1,test,8,1,1,225570
pos,POS-C016474,COc1cc(NS(=O)(=O)c2cc(-c3cnn4c(C)cc(C)nc34)ccc2OC)cc(OC)c1,test,8,1,1,353969
pos,POS-C016482,COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,test,10,1,1,386671
pos,POS-C016493,COc1cc(Nc2ncnc3ccccc23)cc(OC)c1OC,test,8,1,1,167722
pos,POS-C016501,COc1cc(O)c(C(C)=O)c(OC)c1,test,8,1,1,2999
pos,POS-C016513,COc1cc(O)c2c(=O)c(-c3ccc(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)c(OC)c3)coc2c1,test,5,1,1,399452
pos,POS-C016517,COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(OC)c3)oc2c1,test,5,1,1,205361
pos,POS-C016528,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,test,8,1,1,334914
pos,POS-C016534,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,test,8,1,1,403310
pos,POS-C016535,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]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)[C@H](O)[C@H](O)[C@H]3O)c(-c3ccc(O)c(O)c3)oc2c1,test,5,1,1,414087
pos,POS-C016537,COc1cc(O)c2c(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc(O)c3oc2c1,test,5,1,1,283777
pos,POS-C016544,COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1,test,6,1,1,117873
pos,POS-C016551,COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)CC2=O,test,4,1,1,122068
pos,POS-C016552,COc1cc(O)cc(C)c1C(=O)O[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O,test,5,1,1,218158
pos,POS-C016577,COc1cc(OC)c(C(=O)/C=C/c2ccc(OC)c(OC)c2)c(OC)c1,test,7,1,1,288398
pos,POS-C016581,COc1cc(OC)c(C(=O)OC2CC(C)CC(C)C2)cc1OC,test,5,1,1,235680
pos,POS-C016584,COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC,test,8,1,1,529772
pos,POS-C016587,COc1cc(OC)c(NC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc1Cl,test,5,1,1,356619
pos,POS-C016590,COc1cc(OC)c(NC(=O)Cc2cccs2)cc1Cl,test,5,1,1,60641
pos,POS-C016599,COc1cc(OC)c(OC)cc1CNCCCn1ccnc1,test,5,1,1,150771
pos,POS-C016608,COc1cc(OC)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1,test,6,1,1,160657
pos,POS-C016617,COc1cc(OC)c2c(=O)oc(CC(O)C(Cl)Cl)cc2c1,test,8,1,1,60354
pos,POS-C016638,COc1cc(OC)cc(C(=O)N2CC3(CC(c4ccccc4)C3)C2)c1,test,8,1,1,316586
pos,POS-C016639,COc1cc(OC)cc(C(=O)N2CCC(Nc3ccccc3)C2)c1,test,8,1,1,259057
pos,POS-C016640,COc1cc(OC)cc(C(=O)N2CCC(Oc3ccsc3)CC2)c1,test,5,1,1,223090
pos,POS-C016642,COc1cc(OC)cc(C(=O)N2CCCC3(C2)Nc2cccnc2N=C3NC2CCCC2)c1,test,8,1,1,380877
pos,POS-C016646,COc1cc(OC)cc(C(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2cccs2)c1,test,8,1,1,259442
pos,POS-C016647,COc1cc(OC)cc(C(=O)NC(Cn2nccn2)C(C)C)c1,test,8,1,1,149455
pos,POS-C016672,COc1cc(OC)cc(C(=O)Nc2cccc3cccnc23)c1,test,5,1,1,204245
pos,POS-C016676,COc1cc(OC)cc(C(C(=O)O)N2CCCC(c3nc(C)no3)C2)c1,test,8,1,1,475846
pos,POS-C016679,COc1cc(OC)cc(C(NCc2cnn(C(C)(C)C)c2)c2nccn2C)c1,test,8,1,1,325335
pos,POS-C016685,COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1,test,6,1,1,545362
pos,POS-C016686,COc1cc(OC)nc(N2CCN(c3cccc(C)c3)CC2)n1,test,13,1,2,187844
pos,POS-C016687,COc1cc(OC)nc(N2CCN(c3cnsn3)CC2)n1,test,8,1,1,29912
pos,POS-C016688,COc1cc(OC)nc(N2CCN(c3nc4ccccc4o3)CC2)n1,test,8,1,1,468741
pos,POS-C016695,COc1cc(OC2C(C)(C)C(N)C2(C)C)ccc1C#N,test,8,1,1,463898
pos,POS-C016698,COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1,test,8,1,1,393585
pos,POS-C016711,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(c1)cc(O)c1c(=O)cc(C)oc12,test,8,1,1,394925
pos,POS-C016715,COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1,test,8,1,1,365795
pos,POS-C016716,COc1cc(S(=O)(=O)N(C)C2CCCCC2)c(OC)cc1Cl,test,5,1,1,514686
pos,POS-C016717,COc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(C)cc3C)CC2)c(C)cc1C,test,5,1,1,360084
pos,POS-C016722,COc1cc(S(=O)(=O)Nc2ccccc2N(C)C)sn1,test,8,1,1,27801
pos,POS-C016725,COc1cc(S(=O)(=O)n2ccc(C)n2)ccc1Br,test,5,1,1,11078
pos,POS-C016733,COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O,test,9,1,1,410457
pos,POS-C016736,COc1cc([C@H]2O[C@H](c3cc(OC)c4c(c3)OCO4)[C@H](C)[C@H]2C)cc(OC)c1OC,test,5,1,1,358449
pos,POS-C016740,COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1C[C@@H](CN2CCN(c3ccccn3)CC2)[C@H](c2cccc(F)c2)C1,test,5,1,1,393141
pos,POS-C016745,COc1cc2c(-c3ccccc3)c(C)oc2cc1/C=N/NC(N)=S,test,5,1,1,207138
pos,POS-C016751,COc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1O[C@@H]1O[C@H](CO[C@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,test,8,1,1,398942
pos,POS-C016755,COc1cc2c(C)c(CC(=O)N3CCOCC3)c(=O)oc2c(C=O)c1O,test,5,1,1,215873
pos,POS-C016766,COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1O,test,6,1,1,81929
pos,POS-C016770,COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1,test,5,1,1,402693
pos,POS-C016772,COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1,test,5,1,1,413735
pos,POS-C016777,COc1cc2c(c(O)c1OC)c(=O)c1cccc(O)c1n2C,test,5,1,1,125290
pos,POS-C016783,COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)C[C@H](C)[C@H](C)C2,test,16,1,1,371480
pos,POS-C016795,COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)[C@@H]1C=CO[C@@H]1O2,test,8,1,1,157096
pos,POS-C016801,COc1cc2c(cc1C(C)=O)C=CC(C)(C)O2,test,8,1,1,67694
pos,POS-C016822,COc1cc2c(cc1O)C[C@@H]1NCCc3cc(O)c(OC)c-2c31,test,5,1,1,215746
pos,POS-C016830,COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2,test,16,1,1,472136
pos,POS-C016832,COc1cc2c(cc1OC)-c1c3c(cc4c1[C@@H](C2)N(C)CC4)OCO3,test,8,1,1,285940
pos,POS-C016834,COc1cc2c(cc1OC)-c1cc3nc4ccccc4nc3n1C(C)(C)C2,test,6,1,1,544946
pos,POS-C016835,COc1cc2c(cc1OC)/C(=N/NC(=O)Cc1cccc3ccccc13)CCC2,test,5,1,1,365375
pos,POS-C016843,COc1cc2c(cc1OC)C(CC(=O)O)N(Cc1cn(C)nc1C)CC2,test,8,1,1,267250
pos,POS-C016847,COc1cc2c(cc1OC)C(NC(=O)c1n[nH]c3c1CCC3)CC2,test,5,1,1,221342
pos,POS-C016851,COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)NC(C)C(=O)NCc1ccccn1)CC2,test,8,1,1,392625
pos,POS-C016856,COc1cc2c(cc1OC)C1C(CC(C)C)C(=O)CCN1CC2,test,7,1,1,270915
pos,POS-C016858,COc1cc2c(cc1OC)C1CC(c3ccccc3)CCN1CC2,test,8,1,1,542980
pos,POS-C016860,COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2,test,24,1,1,321017
pos,POS-C016868,COc1cc2c(cc1OC)CCN(Cc1cnn(C(C)C)c1)CC2,test,8,1,1,270032
pos,POS-C016870,COc1cc2c(cc1OC)CN(C(=O)CCc1c[nH]c3ccccc13)C(C(=O)O)C2,test,5,1,1,353611
pos,POS-C016871,COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N)CC2,test,5,1,1,308026
pos,POS-C016875,COc1cc2c(cc1OC)CN(C(=O)[C@@H](NCc1ccncc1)C(C)(C)C)CC2,test,5,1,1,359598
pos,POS-C016879,COc1cc2c(cc1OC)CN(C(=O)c1nc(C)cc(C)n1)CC2,test,5,1,1,221387
pos,POS-C016880,COc1cc2c(cc1OC)CN(C(C)c1ccc(C(=O)O)o1)CC2,test,5,1,1,223136
pos,POS-C016882,COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2,test,2,1,1,417684
pos,POS-C016885,COc1cc2c(cc1OC)CN(Cc1cc(F)cc(F)c1)CC2,test,8,1,1,212885
pos,POS-C016899,COc1cc2c(cc1OC)CN(c1ncnc3c1CCCC3)CC2,test,9,1,1,480493
pos,POS-C016900,COc1cc2c(cc1OC)N1C(=O)C[C@@]34C=CC[N@+]5([O-])CC[C@H]2[C@H](CC3)[C@@]145,test,8,1,1,317780
pos,POS-C016906,COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)C)O4,test,8,1,1,354303
pos,POS-C016907,COc1cc2c(cc1OC)[C@@H]1Cc3ccc(OC)c(OC)c3CN1CC2,test,16,1,1,321009
pos,POS-C016910,COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43,test,6,1,1,355852
pos,POS-C016915,COc1cc2c(cc1OC)[C@H]1[C@@H](C)c3ccc(OC)c(OC)c3CN1CC2,test,8,1,1,342713
pos,POS-C016922,COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@@H]1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CCN1C,test,4,1,1,417823
pos,POS-C016927,COc1cc2cc(C(=O)NCCn3cccc3)[nH]c2cc1OC,test,5,1,1,175763
pos,POS-C016928,COc1cc2cc(C(=O)N[C@H](C(=O)O)c3ccccc3)[nH]c2c(OC)c1OC,test,5,1,1,282714
pos,POS-C016931,COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](O)[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,test,5,1,1,400451
pos,POS-C016940,COc1cc2ccc(=O)oc2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O,test,5,1,1,136219
pos,POS-C016942,COc1cc2ccc(=O)oc2cc1O[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,test,5,1,1,322452
pos,POS-C016949,COc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cn1,test,8,1,1,157361
pos,POS-C016955,COc1cc2nc(C(=O)N3CCCCC3)cc(Nc3ccc(F)c(F)c3)c2cc1OC,test,5,1,1,351978
pos,POS-C016956,COc1cc2nc(C)nc(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)c2cc1O[C@H]1CCOC1,test,8,1,1,354507
pos,POS-C016967,COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC,test,16,1,1,267784
pos,POS-C016968,COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,test,16,1,1,257422
pos,POS-C016971,COc1cc2nc(O)c3c(C)nc(C)c(C(=O)O)c3c2cc1OC,test,13,1,2,164859
pos,POS-C016972,COc1cc2ncc(-c3ccccc3)nc2cc1OC,test,7,1,1,461528
pos,POS-C016979,COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC,test,19,1,1,383272
pos,POS-C017001,COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC2(CC2)C2(C1)OCCO2,test,8,1,1,376951
pos,POS-C017008,COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C,test,5,1,1,335283
pos,POS-C017014,COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC,test,8,1,1,205472
pos,POS-C017033,COc1cc2oc(=O)ccc2cc1C(OC(=O)C=C(C)C)C(O)C(C)(C)O,test,4,1,1,294124
pos,POS-C017039,COc1cc2sc(NC(=O)c3ccco3)nc2cc1Cl,test,5,1,1,54723
pos,POS-C017049,COc1ccc(-c2c(C(=O)N3CCCC3)nc3ccccn23)cc1,test,8,1,1,249245
pos,POS-C017053,COc1ccc(-c2c(C)noc2NC(C)=O)cc1S(=O)(=O)N(C)c1ccc(C)cc1,test,5,1,1,316022
pos,POS-C017064,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC,test,15,1,1,205332
pos,POS-C017073,COc1ccc(-c2cc(=O)c3c(O)c(OC)c(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,test,5,1,1,403253
pos,POS-C017083,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,test,8,1,1,399495
pos,POS-C017086,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)cc1,test,8,1,1,399364
pos,POS-C017087,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,test,13,1,1,399390
pos,POS-C017092,COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC,test,8,1,1,482446
pos,POS-C017123,COc1ccc(-c2cc3c4nnc(CCC(=O)NCc5ccccc5C(F)(F)F)n4ccn3n2)cc1,test,5,1,1,373913
pos,POS-C017141,COc1ccc(-c2ccc(=O)n(CCNC(=O)COc3cc(C)c(Cl)c(C)c3)n2)cc1,test,5,1,1,353177
pos,POS-C017143,COc1ccc(-c2ccc(=O)n(CCNC(=O)c3c(F)cccc3F)n2)cc1,test,8,1,1,276285
pos,POS-C017150,COc1ccc(-c2ccc(CNn3cnnc3)o2)cc1Cl,test,8,1,1,59042
pos,POS-C017161,COc1ccc(-c2cccc(F)c2NCCCn2cnc(C)c2)cc1OC,test,8,1,1,317188
pos,POS-C017177,COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3ccccc3)cc2O)cc1OC,test,8,1,1,375114
pos,POS-C017178,COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1,test,5,1,1,478382
pos,POS-C017195,COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,test,5,1,1,117884
pos,POS-C017214,COc1ccc(-c2csc(Nc3cccc(C)c3C)n2)cc1,test,6,1,1,211141
pos,POS-C017216,COc1ccc(-c2csc3nc(CNc4ccccc4C)[nH]c(=O)c23)cc1,test,8,1,1,307152
pos,POS-C017217,COc1ccc(-c2csc3ncnc(N4CCOCC5(CCOCC5)C4)c23)cc1,test,6,1,1,339558
pos,POS-C017222,COc1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccc(C(N)=O)cc3)c2-c2ccc(OC)cc2)cc1,test,8,1,1,412247
pos,POS-C017228,COc1ccc(-c2nc(C)c(CCNC(=O)c3cccc(Cl)c3)s2)cc1OC,test,8,1,1,310152
pos,POS-C017230,COc1ccc(-c2nc(C)c3c(N)c(C(=O)NC4CCCCC4)sc3n2)cc1,test,5,1,1,542657
pos,POS-C017241,COc1ccc(-c2nc(CNC(=O)c3ccc(-c4noc(C(C)C)n4)cc3)no2)cc1,test,8,1,1,333074
pos,POS-C017244,COc1ccc(-c2nc(N)n(C(=O)c3ccccc3Cl)n2)cc1,test,8,1,1,118791
pos,POS-C017249,COc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccc(C)cc3)sc2C)cc1,test,8,1,1,482422
pos,POS-C017250,COc1ccc(-c2nc(NC(=O)CSc3ccccc3)sc2CCC(=O)O)cc1,test,7,1,1,308813
pos,POS-C017253,COc1ccc(-c2nc3c(=O)n(C)c4ccccc4c3o2)cc1,test,4,1,1,200343
pos,POS-C017261,COc1ccc(-c2nc3cnccn3c2NCCC(=O)N2CCC3(CC2)OCCO3)cc1,test,8,1,1,492973
pos,POS-C017283,COc1ccc(-c2nnc(CC(=O)N3CCOCC3)o2)cc1,test,8,1,1,96986
pos,POS-C017300,COc1ccc(-c2nnc3sc(-c4cnoc4C)nn23)cc1,test,8,1,1,508935
pos,POS-C017304,COc1ccc(-c2noc(-c3cc4ccccc4c(=O)n3C)n2)cn1,test,5,1,1,200722
pos,POS-C017317,COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1,test,8,1,1,244492
pos,POS-C017323,COc1ccc(-c2noc(N3CCC(C(=O)NCCN4CCOCC4)CC3)n2)cc1OC,test,8,1,1,345918
pos,POS-C017329,COc1ccc(-c2oc3c(CC=C(C)C)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)c3c(=O)c2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)cc1,test,5,1,1,412860
pos,POS-C017343,COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC,test,8,1,1,538615
pos,POS-C017347,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,test,8,1,1,399462
pos,POS-C017349,COc1ccc(-c2oc3cc4c(c(OC)c3c(=O)c2OC)OCO4)cc1,test,8,1,1,242321
pos,POS-C017350,COc1ccc(-c2ocnc2C(=O)NCC2CCN(CC(F)(F)F)C2)cc1,test,8,1,1,216577
pos,POS-C017351,COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1,test,5,1,1,492447
pos,POS-C017357,COc1ccc(-n2c(C)nc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3c2=O)cc1,test,8,1,1,348063
pos,POS-C017375,COc1ccc(-n2cnc3nc4c(c(-c5ccccc5)c32)CCC4)cc1,test,4,1,1,330376
pos,POS-C017376,COc1ccc(-n2nc(-c3ccc4c(c3)CCC(C)(C)O4)cc2CC#N)cc1,test,8,1,1,546999
pos,POS-C017377,COc1ccc(-n2nc(C(=O)O)cc2C)cc1,test,8,1,1,24381
pos,POS-C017382,COc1ccc(-n2ncc(C(=O)N3CCN(Cc4ccccc4)CC3)c2-n2cccc2)cc1,test,8,1,1,385988
pos,POS-C017415,COc1ccc(/C=C/C(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2OC)cc1,test,8,1,1,369224
pos,POS-C017418,COc1ccc(/C=C/C(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1,test,5,1,1,335092
pos,POS-C017420,COc1ccc(/C=C/C(=O)c2ccc3c(c2O)C=CC(C)(C)O3)cc1,test,8,1,1,309747
pos,POS-C017422,COc1ccc(/C=C/C(=O)c2ccccc2)cc1OC,test,8,1,1,165786
pos,POS-C017428,COc1ccc(/C=C2\CN(C)C/C(=C\c3c[nH]c4ccccc34)C2=O)cc1OC,test,5,1,1,365326
pos,POS-C017433,COc1ccc(/C=N/N=C2\SCC(=O)N2c2ccccc2)cc1,test,5,1,1,162247
pos,POS-C017442,COc1ccc(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)cc1,test,5,1,1,519577
pos,POS-C017452,COc1ccc(/C=N/n2c(C)nc3ccccc3c2=O)c(OC)c1,test,5,1,1,207397
pos,POS-C017453,COc1ccc(Br)c(C(=O)N(CCc2cccs2)Cc2ccoc2)c1,test,5,1,1,244638
pos,POS-C017459,COc1ccc(Br)c(C(=O)N2CCCC(Oc3ccncn3)C2)c1,test,5,1,1,169832
pos,POS-C017463,COc1ccc(Br)c(C(=O)NCC2(O)CSCCSC2)c1,test,5,1,1,70692
pos,POS-C017465,COc1ccc(Br)c(C(=O)NCc2ccsc2)c1,test,5,1,1,506934
pos,POS-C017469,COc1ccc(Br)cc1C(=O)N1CCCCCC1,test,8,1,1,70654
pos,POS-C017475,COc1ccc(Br)cc1CNC12CC3CC(CC(C3)C1)C2,test,8,1,1,230089
pos,POS-C017478,COc1ccc(Br)cc1CNCc1ccccn1,test,8,1,1,62564
pos,POS-C017485,COc1ccc(C(=O)/C=C/c2ccc(O)cc2)c(O)c1CC=C(C)C,test,8,1,1,487205
pos,POS-C017493,COc1ccc(C(=O)CC(c2ccccc2)N2CCN(c3ccccc3)CC2)cc1,test,8,1,1,551080
pos,POS-C017496,COc1ccc(C(=O)CCC(=O)O)c2ccccc12,test,3,1,1,88728
pos,POS-C017499,COc1ccc(C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1,test,5,1,1,251105
pos,POS-C017500,COc1ccc(C(=O)COc2ccc3c(c2)OCO3)cc1OC,test,5,1,1,467270
pos,POS-C017501,COc1ccc(C(=O)CS(=O)(=O)c2ccc(Br)c3ccccc23)cc1OC,test,3,1,1,276071
pos,POS-C017515,COc1ccc(C(=O)N2CCC(Nc3ccnc(C)n3)CC2)cc1OC,test,8,1,1,535753
pos,POS-C017529,COc1ccc(C(=O)N2CCN(C(=O)/C=C/c3ccc(Br)cc3)CC2)cc1,test,5,1,1,309962
pos,POS-C017537,COc1ccc(C(=O)N2CCOC3CCCCC32)cc1OC,test,13,1,2,191959
pos,POS-C017544,COc1ccc(C(=O)N2CCn3cccc3C2c2cc(OC)c(OC)c(OC)c2)cc1,test,8,1,1,367277
pos,POS-C017556,COc1ccc(C(=O)NC(c2ccsc2)c2cccs2)cc1,test,5,1,1,162991
pos,POS-C017577,COc1ccc(C(=O)NCCCC(=O)NC(Cc2ccccc2)C(=O)O)cc1,test,5,1,1,317980
pos,POS-C017581,COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1,test,8,1,1,473288
pos,POS-C017589,COc1ccc(C(=O)NN(c2ccccc2)c2ccccc2)cc1,test,8,1,1,481897
pos,POS-C017604,COc1ccc(C(=O)Nc2cccc(F)c2Cl)cc1N1CCNC1=O,test,5,1,1,161060
pos,POS-C017609,COc1ccc(C(=O)Nc2cccnc2)cc1COc1ccccc1Br,test,8,1,1,276009
pos,POS-C017612,COc1ccc(C(=O)Nc2nccnc2C(=O)NCc2ccc(Br)cc2)cc1,test,5,1,1,276048
pos,POS-C017619,COc1ccc(C(=O)O)cc1-c1ccccn1,test,7,1,1,37497
pos,POS-C017625,COc1ccc(C(=O)OC(C)CN2CCCCC2)cc1OC,test,8,1,1,195265
pos,POS-C017633,COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,test,5,1,1,456693
pos,POS-C017655,COc1ccc(C(C)NC(=O)c2ccc3ncsc3c2)cc1OC,test,5,1,1,210435
pos,POS-C017682,COc1ccc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1,test,5,1,1,331616
pos,POS-C017704,COc1ccc(C(NC(=O)c2cn(-c3ccccc3)nn2)C(F)(F)F)cc1,test,5,1,1,201672
pos,POS-C017705,COc1ccc(C(O)(c2ccc(OC)cc2)[C@@H]2CCCN2)cc1,test,5,1,1,535371
pos,POS-C017706,COc1ccc(C(O)C(C)NC(C)C(O)c2ccc(OC)cc2)cc1,test,8,1,1,298530
pos,POS-C017712,COc1ccc(C)c2sc(N(CCCN(C)C)C(=O)c3cc(C)no3)nc12,test,8,1,1,265577
pos,POS-C017718,COc1ccc(C)cc1-n1c(SCC(=O)NCC2CCCO2)nc2c([nH]c3ccccc32)c1=O,test,8,1,1,377512
pos,POS-C017721,COc1ccc(C)cc1-n1ccc(C(=O)O)n1,test,8,1,1,24394
pos,POS-C017763,COc1ccc(C)nc1NC(=O)N1CC[C@@H](OC(F)F)C1,test,8,1,1,508056
pos,POS-C017765,COc1ccc(C2(C(=O)N3CCC(N(C)C(C)=O)CC3)CCC2)cc1,test,8,1,1,298805
pos,POS-C017766,COc1ccc(C2(C(=O)N3CCC(c4cnn(C)c4)C3)CCC2)cc1,test,8,1,1,294794
pos,POS-C017772,COc1ccc(C2(C(=O)Nc3cc(-c4nnc(C)o4)sc3C)CC2)cc1,test,8,1,1,249535
pos,POS-C017782,COc1ccc(C2(CNc3ncnc4[nH]ncc34)CCOCC2)cc1,test,8,1,1,474872
pos,POS-C017783,COc1ccc(C2(NC(=O)[C@H]3C[C@@H]3C3CC3)CC2)cc1,test,5,1,1,185284
pos,POS-C017784,COc1ccc(C2(NC(=O)c3cc(C)n(C(C)C4CC4)n3)CC2)cc1,test,8,1,1,294810
pos,POS-C017789,COc1ccc(C23CCC(=O)C=C2N(C)CC3)cc1OC,test,7,1,1,185505
pos,POS-C017798,COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccc(C)c3)C2)cc1OC,test,5,1,1,479922
pos,POS-C017800,COc1ccc(C2=NOC(CNC(=O)c3cn[nH]c3-c3ccncc3)C2)cc1F,test,8,1,1,277654
pos,POS-C017803,COc1ccc(C2=Nc3ccccc3N3CCN=C23)cc1OC,test,6,1,1,207012
pos,POS-C017806,COc1ccc(C2C(C(=O)NCc3nnnn3-c3ccccc3)CCC(=O)N2C)cc1,test,8,1,1,338538
pos,POS-C017812,COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc1O,test,6,1,1,553059
pos,POS-C017821,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)cc1,test,8,1,1,399811
pos,POS-C017827,COc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCCc4ccccc4)c3N2)cc1,test,8,1,1,352046
pos,POS-C017828,COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,test,5,1,1,495555
pos,POS-C017831,COc1ccc(C2CC(c3ccccc3F)N3NN=NC3=N2)cc1OC,test,5,1,1,209786
pos,POS-C017855,COc1ccc(C2CCN(C(=O)Cc3c(C)n[nH]c3C)C2)cc1,test,8,1,1,227382
pos,POS-C017860,COc1ccc(C2CCN(C(=O)c3ccc(C(N)=O)cn3)C2)cc1,test,8,1,1,213585
pos,POS-C017864,COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,test,5,1,1,147200
pos,POS-C017866,COc1ccc(C2NC(=O)NC(C)=C2C(=O)OC2CCCC2C)cc1,test,5,1,1,264409
pos,POS-C017868,COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1,test,8,1,1,498417
pos,POS-C017876,COc1ccc(C2SCC(=O)N2Cc2cccc(OC)c2)cc1,test,7,1,1,215498
pos,POS-C017877,COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)N[C@@H](CC(C)C)C(=O)O)cc1,test,8,1,1,381135
pos,POS-C017885,COc1ccc(CC(=O)N/N=C/c2cccc(OC)c2OC)cc1,test,8,1,1,217905
pos,POS-C017887,COc1ccc(CC(=O)N2CC(c3cnc4ccccc4n3)C2)cc1,test,5,1,1,279993
pos,POS-C017897,COc1ccc(CC(=O)N2CCCN(C3CCSC3)CC2)cc1OC,test,8,1,1,271320
pos,POS-C017899,COc1ccc(CC(=O)N2CCN(c3ccc(-c4ccccc4C)nn3)CC2)cc1OC,test,8,1,1,378940
pos,POS-C017900,COc1ccc(CC(=O)N2CCN(c3ccc(-c4nc(C)cs4)cn3)CC2)cc1OC,test,8,1,1,492631
pos,POS-C017902,COc1ccc(CC(=O)N2CCN(c3nccn3-c3cccc(Cl)c3)CC2)cc1OC,test,7,1,1,354440
pos,POS-C017905,COc1ccc(CC(=O)NC(C)c2ccc3ccccc3c2)cc1,test,8,1,1,542011
pos,POS-C017921,COc1ccc(CC(=O)NCc2nc(=O)cc(C)[nH]2)cc1OC,test,8,1,1,139208
pos,POS-C017923,COc1ccc(CC(=O)NNC(=O)Cc2ccc(OC)cc2)cc1,test,5,1,1,217915
pos,POS-C017935,COc1ccc(CC(=O)Nc2cccc3ccccc23)cc1OC,test,5,1,1,280947
pos,POS-C017936,COc1ccc(CC(=O)Nc2nc(C)c(C(C)=O)s2)cc1,test,8,1,1,93538
pos,POS-C017942,COc1ccc(CC(=O)c2ccc(OC)c(OC)c2)cc1OC,test,5,1,1,219906
pos,POS-C017954,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(C)C(=O)N2C)N(C)C3=O)cc1,test,8,1,1,422920
pos,POS-C017963,COc1ccc(CCC(=O)N(c2nccc3ccccc23)[C@@H]2CCCNC2)cc1,test,7,1,1,368000
pos,POS-C017967,COc1ccc(CCC(=O)N2CCCC(C)(C(=O)NCc3ccccc3C)C2)cc1,test,8,1,1,550769
pos,POS-C017975,COc1ccc(CCC(=O)NCC(C)(O)c2ccccc2)cc1,test,5,1,1,535350
pos,POS-C017991,COc1ccc(CCC(=O)Nc2ccc3c(c2)N(C(C)=O)CCC3)cc1,test,8,1,1,487805
pos,POS-C018003,COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,test,24,1,1,396255
pos,POS-C018007,COc1ccc(CCN(C)CCC[C@@](C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,test,13,1,1,396250
pos,POS-C018009,COc1ccc(CCN2C(=O)C3=C(CCCC3)C2O)cc1OC,test,5,1,1,229945
pos,POS-C018011,COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2F)cc1OC,test,5,1,1,496627
pos,POS-C018012,COc1ccc(CCN2CC3=C(C2=O)C(c2ccccc2Cl)NC(=O)N3)cc1,test,5,1,1,307834
pos,POS-C018021,COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)c3cn(C(C)C)cn3)CC2)cc1OC,test,8,1,1,346183
pos,POS-C018023,COc1ccc(CCNC(=O)C2C[C@H]2c2ccccc2)cc1OC,test,8,1,1,291170
pos,POS-C018035,COc1ccc(CCNC(=O)N(Cc2cc(C3CC3)n(C)n2)C2CCCC2)cc1,test,8,1,1,360115
pos,POS-C018040,COc1ccc(CCNC(=O)NC(C)Cc2cccs2)cc1,test,8,1,1,186633
pos,POS-C018042,COc1ccc(CCNC(=O)NC2CCCC(OC(=O)Nc3ccccc3)C2)cc1,test,8,1,1,358877
pos,POS-C018055,COc1ccc(CCNC(=O)c2cccnc2Cl)cc1OC,test,5,1,1,462228
pos,POS-C018067,COc1ccc(CCNc2cc(=O)oc3ccccc23)cc1OC,test,8,1,1,250937
pos,POS-C018068,COc1ccc(CCNc2cc(C)nc3cc(-c4ccccc4OC)nn23)cc1OC,test,8,1,1,367361
pos,POS-C018074,COc1ccc(CCNc2nccn3nc(C)cc23)cc1OC,test,8,1,1,181156
pos,POS-C018079,COc1ccc(CCS(=O)(=O)NCC2CCN(C)CC2)cc1,test,8,1,1,154125
pos,POS-C018097,COc1ccc(CN(C(=O)Cc2cccs2)c2cc(OC)c(OC)c(OC)c2)cc1,test,5,1,1,355405
pos,POS-C018110,COc1ccc(CN2CC(Cn3cc(Br)cn3)C2)cc1,test,8,1,1,458576
pos,POS-C018119,COc1ccc(CN2CCCC(c3nc4ccccc4[nH]3)C2)cc1,test,8,1,1,289328
pos,POS-C018123,COc1ccc(CN2CCN(C(=O)NC3CCCC3)CC2)cn1,test,5,1,1,195853
pos,POS-C018124,COc1ccc(CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cn1,test,5,1,1,287659
pos,POS-C018143,COc1ccc(CNC(=O)Cn2cnc(C(C)C)cc2=O)cc1,test,7,1,1,183499
pos,POS-C018155,COc1ccc(CNC(=O)N2CCCCC2CSC(C)(C)C)cc1,test,10,1,1,272311
pos,POS-C018164,COc1ccc(CNC(=O)NCC(c2ccco2)n2nc(C)cc2C)cc1OC,test,8,1,1,322193
pos,POS-C018165,COc1ccc(CNC(=O)NCC2(N3CCOCC3)CCSCC2)cc1OC,test,8,1,1,301677
pos,POS-C018167,COc1ccc(CNC(=O)NCc2ccc(-c3ccco3)o2)cc1,test,5,1,1,210988
pos,POS-C018184,COc1ccc(CNC(=O)c2ccccc2-c2ccccc2)cc1,test,5,1,1,307597
pos,POS-C018191,COc1ccc(CNC(=O)c2oc3c(C)c(C)ccc3c2C)cc1,test,9,1,1,285783
pos,POS-C018192,COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1,test,5,1,1,213436
pos,POS-C018197,COc1ccc(CNCCCn2ccnc2)c(OC)c1OC,test,8,1,1,150737
pos,POS-C018207,COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1,test,5,1,1,299652
pos,POS-C018208,COc1ccc(CNc2nc(N)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1OC,test,5,1,1,277250
pos,POS-C018209,COc1ccc(CNc2nc(N3CCC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,test,16,1,1,355515
pos,POS-C018214,COc1ccc(COc2cc3oc(=O)c4cc(C(C)O)ccc4c3cc2OC)cc1,test,5,1,1,364214
pos,POS-C018233,COc1ccc(Cc2nc(=O)c3c(C)nc([C@H](CCCc4ccccc4)[C@H](C)O)n3[nH]2)cc1OC,test,8,1,1,394644
pos,POS-C018238,COc1ccc(Cc2nn3c(-c4ccoc4C)nnc3s2)cc1,test,6,1,1,516067
pos,POS-C018246,COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1,test,8,1,1,494923
pos,POS-C018252,COc1ccc(Cl)c2sc(N3CCN(C(=O)COc4ccccc4)CC3)nc12,test,5,1,1,281419
pos,POS-C018258,COc1ccc(Cl)cc1-c1nc(N)nc(NC2CCCCC2)n1,test,8,1,1,141469
pos,POS-C018261,COc1ccc(Cl)cc1C(=O)N/N=C/c1ccc2c(c1)c1ccccc1n2C,test,8,1,1,328878
pos,POS-C018272,COc1ccc(Cl)cc1C(=O)NCC(OC)c1ccco1,test,5,1,1,92425
pos,POS-C018283,COc1ccc(Cl)cc1C(=O)Nc1nc2ccccc2[nH]1,test,8,1,1,83219
pos,POS-C018306,COc1ccc(Cl)cc1NC(=O)N1CCCC(c2nnc(Cc3ccc(F)cc3)o2)C1,test,8,1,1,333322
pos,POS-C018310,COc1ccc(Cl)cc1NC(=O)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,test,8,1,1,479563
pos,POS-C018311,COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12,test,8,1,1,203185
pos,POS-C018314,COc1ccc(Cl)cc1NC(=O)c1cc(C2CC2)ncn1,test,5,1,1,512708
pos,POS-C018317,COc1ccc(Cl)cc1NC(=O)c1n[nH]c2ccccc12,test,5,1,1,83214
pos,POS-C018329,COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1,test,5,1,1,538761
pos,POS-C018331,COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1,test,8,1,1,37863
pos,POS-C018337,COc1ccc(Cn2c(CCc3ccccc3)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CN)cc1,test,5,1,1,405989
pos,POS-C018342,COc1ccc(Cn2cc(CNC(=O)c3cccs3)nn2)cc1,test,8,1,1,128059
pos,POS-C018343,COc1ccc(Cn2cc3c(n2)CC(C)(C)CNC3=O)cc1F,test,8,1,1,179274
pos,POS-C018345,COc1ccc(Cn2ccc(NC(=O)N3CCOC(C)C3)n2)cc1,test,8,1,1,188424
pos,POS-C018347,COc1ccc(Cn2ccc3ccc(C(=O)NO)cc32)cc1,test,5,1,1,164759
pos,POS-C018351,COc1ccc(Cn2nnc(C(=O)NCc3cc(C)on3)c2C)cc1,test,5,1,1,468675
pos,POS-C018352,COc1ccc(Cn2nnnc2N2CCCOCC2)cc1,test,5,1,1,510793
pos,POS-C018354,COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N,test,4,1,1,220316
pos,POS-C018358,COc1ccc(F)cc1C(=O)NCC1CN(C)CCO1,test,8,1,1,73257
pos,POS-C018359,COc1ccc(F)cc1C(=O)NCc1ccc(C(=O)O)cc1,test,5,1,1,120919
pos,POS-C018360,COc1ccc(F)cc1C(=O)Nc1cccc(-c2ncn[nH]2)c1,test,8,1,1,119250
pos,POS-C018361,COc1ccc(F)cc1C(=O)Nc1cnn(CCN2CCOCC2)c1,test,8,1,1,525436
pos,POS-C018364,COc1ccc(F)cc1CNC(=O)N1CCC2(CCC2)CC1,test,8,1,1,189624
pos,POS-C018374,COc1ccc(F)cc1S(=O)(=O)NCCn1ncccc1=O,test,5,1,1,451478
pos,POS-C018386,COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1,test,6,1,1,167135
pos,POS-C018395,COc1ccc(N2C(=O)C3CC(C)=C(C)CC3C2=O)c(OC)c1,test,5,1,1,222947
pos,POS-C018408,COc1ccc(N2CC(C(=O)O)CC2=O)cc1,test,8,1,1,449678
pos,POS-C018420,COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,test,8,1,1,323268
pos,POS-C018428,COc1ccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)CC2)nn1,test,8,1,1,295699
pos,POS-C018429,COc1ccc(N2CCn3c2nnc(C(=O)NC(C)CCc2ccccc2)c3=O)cc1,test,8,1,1,355219
pos,POS-C018448,COc1ccc(NC(=O)C2CCCN2C(=O)C(C)NC(=O)c2ccco2)cc1,test,5,1,1,539662
pos,POS-C018452,COc1ccc(NC(=O)C2CCNC(=O)C2)c(N2CCN(C(C)=O)CC2)n1,test,8,1,1,531559
pos,POS-C018460,COc1ccc(NC(=O)CCc2ccccc2)cc1NC(=O)c1ccco1,test,8,1,1,308784
pos,POS-C018462,COc1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)cc1,test,5,1,1,252747
pos,POS-C018480,COc1ccc(NC(=O)CSc2nccn2Cc2ccc(Cl)cc2)c(OC)c1,test,8,1,1,281450
pos,POS-C018491,COc1ccc(NC(=O)Cn2cc(OCc3ccccc3F)c(=O)cc2C)c(OC)c1,test,8,1,1,352107
pos,POS-C018494,COc1ccc(NC(=O)Cn2ncc3c(c2=O)N(C)C(=O)CS3)c(OC)c1,test,5,1,1,172780
pos,POS-C018503,COc1ccc(NC(=O)N2CCCN(C3CCN(Cc4ccc(F)cc4)C3=O)CC2)cc1,test,7,1,1,369324
pos,POS-C018504,COc1ccc(NC(=O)N2CCN(Cc3nc4cc(-c5ccccc5)ccc4o3)CC2)c(OC)c1,test,8,1,1,392492
pos,POS-C018507,COc1ccc(NC(=O)N2CCSC(c3ccccc3F)CC2)cc1OC,test,8,1,1,289046
pos,POS-C018513,COc1ccc(NC(=O)NCC2(O)CCOCC2)c(OC)c1,test,5,1,1,110809
pos,POS-C018531,COc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccnc2)cc1Cl,test,8,1,1,331085
pos,POS-C018541,COc1ccc(NC(=O)c2ccc(-c3ccsc3)nc2)cc1,test,5,1,1,465877
pos,POS-C018546,COc1ccc(NC(=O)c2ccc(Cl)c(S(=O)(=O)Nc3cccc(C)c3)c2)cc1,test,5,1,1,306382
pos,POS-C018555,COc1ccc(NC(=O)c2cccn2Cc2noc(C)n2)cc1,test,5,1,1,128324
pos,POS-C018560,COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC,test,8,1,1,541231
pos,POS-C018564,COc1ccc(NC(=O)c2cnc(N3CCN(C(C)C)CC3)nc2N)cc1,test,8,1,1,269560
pos,POS-C018571,COc1ccc(NC(=O)c2nc(SCc3ccccc3)ncc2Cl)c(OC)c1,test,5,1,1,277172
pos,POS-C018591,COc1ccc(NS(=O)(=O)c2cc3c(s2)CCN(C(=O)C2CC2)C3)cc1OC,test,5,1,1,259437
pos,POS-C018592,COc1ccc(NS(=O)(=O)c2cc3n(c2)CCCN(C(C)C)C3=O)cc1Cl,test,5,1,1,223436
pos,POS-C018602,COc1ccc(Nc2cc(C)nc3c(C)cc(Br)c(N)c23)cc1OC,test,5,1,1,251224
pos,POS-C018604,COc1ccc(Nc2cccc(C(F)(F)F)c2)c(C(N)=O)c1,test,5,1,1,85653
pos,POS-C018605,COc1ccc(Nc2ccn(-c3ccccc3)n2)cc1,test,8,1,1,123901
pos,POS-C018607,COc1ccc(Nc2nc(-c3ccoc3)cs2)cc1F,test,5,1,1,508877
pos,POS-C018617,COc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1OC,test,8,1,1,130428
pos,POS-C018634,COc1ccc(OC)c(-c2cc(C(=O)NCC3CCN(CC(F)(F)F)CC3)n(C)n2)c1,test,8,1,1,322742
pos,POS-C018642,COc1ccc(OC)c(-c2noc(Cn3c(=O)n(C4CC4)c(=O)c4ccccc43)n2)c1,test,5,1,1,489389
pos,POS-C018658,COc1ccc(OC)c(C2SCC(=O)N2C2CCCCC2)c1,test,8,1,1,191863
pos,POS-C018663,COc1ccc(OC)c(CN2CCN(c3nncs3)CC2)c1,test,8,1,1,106511
pos,POS-C018664,COc1ccc(OC)c(CNC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1,test,8,1,1,484655
pos,POS-C018665,COc1ccc(OC)c(CNC(=O)c2cc(-c3ccccc3)cn2C)c1,test,8,1,1,313174
pos,POS-C018672,COc1ccc(OC)c(NC(=O)CCCCCn2nnc3ccccc3c2=O)c1,test,5,1,1,318643
pos,POS-C018715,COc1ccc(OC)c2sc(NCCN3CCOCC3)nc12,test,8,1,1,108786
pos,POS-C018717,COc1ccc(OC2CCN(C(=O)Nc3nc4c(OC)cccc4s3)CC2)cc1,test,8,1,1,315933
pos,POS-C018724,COc1ccc(OCC(=O)N2CCN3CCCC3C2)cc1,test,8,1,1,148252
pos,POS-C018735,COc1ccc(OCC(=O)Nc2ccc3c(=O)c4cccc(Cl)c4oc3c2)cc1,test,5,1,1,544351
pos,POS-C018743,COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1,test,8,1,1,339478
pos,POS-C018754,COc1ccc(Oc2cnc(N)nc2-c2ccc(OCc3ccccc3)cc2O)cc1,test,5,1,1,363088
pos,POS-C018762,COc1ccc(S(=O)(=O)C2CN(C(=O)c3ccc(-c4cccs4)cc3)C2)cc1,test,5,1,1,307680
pos,POS-C018765,COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2/C=C/c2cc[n+]([O-])cc2)cc1,test,5,1,1,331750
pos,POS-C018777,COc1ccc(S(=O)(=O)N2CCC(S(=O)(=O)Cc3ccco3)C2)cc1Cl,test,5,1,1,462488
pos,POS-C018790,COc1ccc(S(=O)(=O)N2CCN(c3ccncc3Cl)CC2)cc1,test,8,1,1,133363
pos,POS-C018792,COc1ccc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)cc1OC,test,8,1,1,334233
pos,POS-C018800,COc1ccc(S(=O)(=O)NC2(C)CCOC2C2CC2)c2ccccc12,test,5,1,1,263493
pos,POS-C018806,COc1ccc(S(=O)(=O)NCCC(=O)NC2CCCCCCC2)cc1,test,8,1,1,532022
pos,POS-C018817,COc1ccc(S(=O)(=O)NCc2ocnc2C)cc1,test,5,1,1,26819
pos,POS-C018821,COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1N1CCNCC1,test,8,1,1,219980
pos,POS-C018826,COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)C)cc1C,test,8,1,1,488212
pos,POS-C018827,COc1ccc(S(=O)(=O)Nc2cccc(N3CCCCC3=O)c2)cc1,test,8,1,1,217997
pos,POS-C018831,COc1ccc(S(=O)(=O)Nc2ccncc2)c2ccccc12,test,8,1,1,121179
pos,POS-C018835,COc1ccc(S(=O)(=O)c2c(N)n(CC3CCCO3)c3nc4ccccc4nc23)cc1,test,8,1,1,334674
pos,POS-C018837,COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1,test,5,1,1,251128
pos,POS-C018838,COc1ccc(S(=O)(=O)n2cnc(C)c2)c2ccccc12,test,7,1,1,88001
pos,POS-C018841,COc1ccc(SCC(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)cc1,test,5,1,1,319966
pos,POS-C018842,COc1ccc(SCC(=O)N2CCN(c3nc4c(F)cc(F)cc4s3)CC2)cc1,test,8,1,1,279356
pos,POS-C018853,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,5,1,1,403712
pos,POS-C018858,COc1ccc([C@@H]2OC[C@H]3O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]3O2)cc1,test,5,1,1,107623
pos,POS-C018862,COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)[C@H](O)[C@H](C(N)=O)[C@H]3c2ccccc2)cc1,test,5,1,1,392149
pos,POS-C018868,COc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@H](C)[C@@H]2C)cc1OC,test,5,1,1,343889
pos,POS-C018885,COc1ccc2[nH]cc(C3=CCNCC3)c2c1,test,5,1,1,454356
pos,POS-C018897,COc1ccc2[nH]cc(CCNC(=O)CC3(n4cccc4)CCOCC3)c2c1,test,5,1,1,342067
pos,POS-C018911,COc1ccc2[nH]cc(CCNC(C)=O)c2c1,test,10,1,1,45437
pos,POS-C018912,COc1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1,test,5,1,1,380791
pos,POS-C018917,COc1ccc2c(=O)c(C(=O)NCCc3ccccn3)c[nH]c2c1,test,8,1,1,207389
pos,POS-C018920,COc1ccc2c(=O)c3c(=O)n(-c4ccc(C)cc4)c(C)nc3oc2c1,test,5,1,1,275537
pos,POS-C018932,COc1ccc2c(=O)n(CC3CCN(c4nnc(C5CC5)s4)CC3)cnc2c1,test,8,1,1,290645
pos,POS-C018933,COc1ccc2c(C(=O)N3CCCC(C)(OC)C3)cnn2c1,test,8,1,1,145418
pos,POS-C018942,COc1ccc2c(C)c(CCC(=O)NC(C(=O)O)c3ccccc3)c(=O)oc2c1,test,5,1,1,333240
pos,POS-C018947,COc1ccc2c(C)cc(=O)oc2c1O,test,8,1,1,504061
pos,POS-C018948,COc1ccc2c(C)cc(N3CCOC(C(=O)N4CCCC4)C3)nc2c1,test,5,1,1,484369
pos,POS-C018949,COc1ccc2c(C)nc(N=C(N)N)nc2c1,test,8,1,1,14535
pos,POS-C018965,COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,test,16,1,1,395070
pos,POS-C018968,COc1ccc2c(c1)C(C(=O)N1CCNC(=O)C1c1ccccc1C)CC2,test,8,1,1,337559
pos,POS-C018977,COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O,test,5,1,1,498604
pos,POS-C018981,COc1ccc2c(c1)CCC1C2=NN(C(C)=O)C1c1cccc(I)c1,test,8,1,1,279918
pos,POS-C018989,COc1ccc2c(c1)CCN=C2Cc1ccc(OC)c(OC)c1,test,6,1,1,534554
pos,POS-C018998,COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2,test,16,1,1,264567
pos,POS-C019005,COc1ccc2c(c1)OCCN(C(=O)c1ncc(C)cc1C)C2,test,8,1,1,217350
pos,POS-C019007,COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2,test,5,1,1,105037
pos,POS-C019008,COc1ccc2c(c1)SCC(NNC1=Nc3ccc(OC)cc3SC1)=N2,test,5,1,1,211613
pos,POS-C019009,COc1ccc2c(c1)[C@@H](NC(=O)c1cnc(OC)nc1)CCO2,test,5,1,1,131218
pos,POS-C019023,COc1ccc2c(c1)n(CCN)c(=O)n2C(=O)[C@@H]1C[C@H](C)CC[C@H]1C(C)C,test,8,1,1,326393
pos,POS-C019031,COc1ccc2c(c1OC)C(=O)OC2,test,5,1,1,933
pos,POS-C019032,COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,test,5,1,1,336987
pos,POS-C019033,COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C,test,8,1,1,336979
pos,POS-C019047,COc1ccc2c3c([nH]c2c1)C(C)NCC3,test,4,1,1,451876
pos,POS-C019051,COc1ccc2c3c1O[C@H]1CC(=O)C=C[C@@]31CCN(C)C2,test,8,1,1,177958
pos,POS-C019053,COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CC[N+](C)([O-])C2,test,8,1,1,185753
pos,POS-C019072,COc1ccc2cc(C(=O)NCC3(OCCO)CCCC3)[nH]c2c1,test,5,1,1,231218
pos,POS-C019073,COc1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)NCc3ccco3)[nH]c2c1,test,5,1,1,364750
pos,POS-C019077,COc1ccc2cc(C(C)C(=O)NCC3CCCO3)ccc2c1,test,8,1,1,535376
pos,POS-C019098,COc1ccc2ccc(=O)oc2c1CC=C(C)C,test,10,1,1,94655
pos,POS-C019102,COc1ccc2cccc(CC(=O)N3CCCCC3c3ncon3)c2c1,test,8,1,1,482748
pos,POS-C019107,COc1ccc2ccccc2c1/C=N/NC(=O)Nc1ccccc1,test,8,1,1,533040
pos,POS-C019117,COc1ccc2cnn(CC(=O)Nc3ccc(OCCN(C)C)cc3)c(=O)c2c1OC,test,8,1,1,546049
pos,POS-C019118,COc1ccc2cnn(CC(=O)O)c(=O)c2c1,test,5,1,1,10859
pos,POS-C019122,COc1ccc2nc(-c3ccc(NS(=O)(=O)c4cccc(C(F)(F)F)c4)cc3)cn2n1,test,8,1,1,274578
pos,POS-C019137,COc1ccc2nc(Cl)c(-c3nnc4c(Cl)nc5ccccc5n34)cc2c1,test,5,1,1,532252
pos,POS-C019142,COc1ccc2nc(NC(=O)CC3CCNCC3)sc2c1,test,5,1,1,102799
pos,POS-C019150,COc1ccc2nc(SCc3cccc(I)c3)[nH]c2c1,test,8,1,1,85997
pos,POS-C019151,COc1ccc2nc(SCc3ncc(C)c(OC)c3C)[nH]c2c1,test,6,1,1,523964
pos,POS-C019164,COc1ccc2nccc(C(=O)N3Cc4ccccc4C3)c2c1,test,8,1,1,241547
pos,POS-C019167,COc1ccc2nccc(C(=O)NCCc3ccc(F)cc3)c2c1,test,7,1,1,243443
pos,POS-C019170,COc1ccc2nccc(C(=O)Nc3cccc(OC(F)F)c3)c2c1,test,8,1,1,199967
pos,POS-C019178,COc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1,test,5,1,1,117929
pos,POS-C019183,COc1ccc2oc(=O)c(-c3nc4ccccc4s3)cc2c1,test,5,1,1,156281
pos,POS-C019196,COc1ccc2sc(N3CCCN(S(=O)(=O)C4CC4)CC3)nc2c1,test,6,1,1,463640
pos,POS-C019199,COc1ccc2sc(NCCCN3CCCC3=O)nc2c1,test,8,1,1,102967
pos,POS-C019204,COc1cccc(-c2cc(-c3ccccc3)nc(N)c2C#N)c1,test,6,1,1,240158
pos,POS-C019210,COc1cccc(-c2cc(C(=O)N3CCC(Oc4ncccc4Br)C3)n(C)n2)c1,test,8,1,1,309985
pos,POS-C019215,COc1cccc(-c2cc(C)c(=O)n(CCN3CCOCC3)n2)c1,test,8,1,1,228229
pos,POS-C019216,COc1cccc(-c2cc(CC(=O)N3CCCCC3C)no2)c1,test,8,1,1,224483
pos,POS-C019226,COc1cccc(-c2cc3nc(SC)n(N)c(=O)c3s2)c1,test,5,1,1,59562
pos,POS-C019233,COc1cccc(-c2cn(CCN3CCN(C)CC3)nn2)n1,test,8,1,1,111318
pos,POS-C019234,COc1cccc(-c2cn3c(n2)N(C(=O)C2CCCC2)CCC3)c1,test,8,1,1,480534
pos,POS-C019238,COc1cccc(-c2csc(NC(=O)c3cn(C)nc3OC)n2)c1,test,8,1,1,128466
pos,POS-C019247,COc1cccc(-c2nc(CC(=O)N[C@@H](Cc3ccccc3)C(=O)O)cs2)c1OC,test,8,1,1,334343
pos,POS-C019249,COc1cccc(-c2nc(SC)nc3sc(C(=O)O)c(N)c23)c1,test,10,1,2,86108
pos,POS-C019262,COc1cccc(-n2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)c1,test,5,1,1,169052
pos,POS-C019263,COc1cccc(-n2c(SCC(=O)O)nnc2-c2ccccn2)c1,test,8,1,1,121584
pos,POS-C019270,COc1cccc(/C=N/NC(=O)CCc2c(C)n[nH]c2C)c1OC,test,5,1,1,188662
pos,POS-C019272,COc1cccc(/C=N/NC(=O)c2sc(N)nc2C)c1OC,test,8,1,1,67333
pos,POS-C019275,COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1,test,4,1,1,544922
pos,POS-C019277,COc1cccc(C(=O)CSc2nsc(SCC(=O)c3cccc(OC)c3)c2C#N)c1,test,5,1,1,329410
pos,POS-C019290,COc1cccc(C(=O)N2CCN(C(C)C(=O)O)CC2)c1OC,test,7,1,1,148697
pos,POS-C019297,COc1cccc(C(=O)NC(CO)CC(C)C)c1,test,8,1,1,77543
pos,POS-C019303,COc1cccc(C(=O)NCC(=O)NC2CCC(=O)NC2C2CCCO2)c1,test,5,1,1,267339
pos,POS-C019308,COc1cccc(C(=O)NCC(c2ccco2)S(=O)(=O)c2ccc(F)c(C)c2)c1OC,test,8,1,1,333913
pos,POS-C019310,COc1cccc(C(=O)NCC2Cc3ccccc3CO2)c1OC,test,8,1,1,257687
pos,POS-C019312,COc1cccc(C(=O)NCCCN2CCOC(c3ccccc3)C2)c1OC,test,8,1,1,490857
pos,POS-C019320,COc1cccc(C(=O)NCc2ccnc(-c3cnn(C)c3)c2)c1,test,6,1,1,473194
pos,POS-C019325,COc1cccc(C(=O)N[C@H]2C[C@@](N)(C(=O)O)[C@@H]3[C@@H](C(=O)O)[C@@H]32)c1,test,8,1,1,135293
pos,POS-C019330,COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1,test,8,1,1,368972
pos,POS-C019342,COc1cccc(C(=O)c2c(N)c(C(=O)Nc3cccc(Cl)c3C)c3ccccn23)c1,test,5,1,1,362163
pos,POS-C019347,COc1cccc(C(CC(=O)O)NC(=O)c2ncoc2C)c1,test,5,1,1,457353
pos,POS-C019352,COc1cccc(C(CNC(C)=O)c2c[nH]c3ccccc23)c1OC,test,5,1,1,483167
pos,POS-C019353,COc1cccc(C(CNS(=O)(=O)c2cccc3ccccc23)N2CCOCC2)c1,test,8,1,1,547362
pos,POS-C019364,COc1cccc(C2C(C(=O)c3cccs3)=C(O)C(=O)N2CC2CCCO2)c1,test,8,1,1,486972
pos,POS-C019367,COc1cccc(C2CC3C(=O)C=CC2N3Cc2ccccc2)c1,test,8,1,1,541982
pos,POS-C019375,COc1cccc(C2CN(C(=O)[C@H]3CCCC(=O)N3)CCO2)c1,test,5,1,1,187069
pos,POS-C019383,COc1cccc(CC(=O)N2C[C@H]3C[C@@H]2CC3NS(=O)(=O)c2ccccc2)c1,test,8,1,1,317878
pos,POS-C019395,COc1cccc(CC2(C(=O)NC3CCCCC3O)CC3CCC2C3)c1,test,8,1,1,346007
pos,POS-C019396,COc1cccc(CC2CCCN2C(=O)Nc2ccc(-n3nc(C)cc3C)nc2)c1,test,8,1,1,492905
pos,POS-C019404,COc1cccc(CCC(=O)N2CCNC(=O)CC2c2ccccc2)c1OC,test,5,1,1,545744
pos,POS-C019408,COc1cccc(CCCN2C(=O)N[C@@H](Cc3cnc[nH]3)C2=O)c1,test,8,1,1,469307
pos,POS-C019410,COc1cccc(CCNC(=O)C2(c3cccs3)CCCC2)c1,test,8,1,1,263303
pos,POS-C019411,COc1cccc(CCNC(=O)Cc2cc(-c3ccc(F)cc3F)on2)c1,test,5,1,1,277339
pos,POS-C019412,COc1cccc(CCNC(=O)Cn2cnc(C(C)C)cc2=O)c1,test,8,1,1,228441
pos,POS-C019414,COc1cccc(CCNC(=O)NCc2ccc(-n3ccnc3)nc2)c1,test,5,1,1,257168
pos,POS-C019416,COc1cccc(CCNC(=O)[C@H]2C[C@H]3OCC[C@H]3N2)c1,test,8,1,1,148197
pos,POS-C019421,COc1cccc(CCNc2nccn3nc(C4CC4)cc23)c1,test,8,1,1,218359
pos,POS-C019423,COc1cccc(CN(C(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)C2CCS(=O)(=O)C2)c1,test,5,1,1,386281
pos,POS-C019426,COc1cccc(CN(C)C(=O)c2ccc(C(=O)O)cn2)c1,test,5,1,1,127495
pos,POS-C019435,COc1cccc(CNC(=O)C2(C)CCCN(C(=O)Nc3cc(OC)cc(OC)c3)C2)c1,test,8,1,1,371099
pos,POS-C019437,COc1cccc(CNC(=O)C2(C)CCN(C(=O)Nc3ccc(C)c(Cl)c3)CC2)c1,test,5,1,1,357408
pos,POS-C019439,COc1cccc(CNC(=O)C2CCCN(S(=O)(=O)c3cccc4nsnc34)C2)c1,test,8,1,1,287882
pos,POS-C019454,COc1cccc(CNC(=O)c2c(Cl)cncc2Cl)n1,test,8,1,1,36385
pos,POS-C019457,COc1cccc(CNC(=O)c2nnn(-c3ccc(F)cc3)n2)c1,test,8,1,1,120849
pos,POS-C019463,COc1cccc(CNCc2ccco2)c1OCC(=O)NC(C)(C)C,test,8,1,1,268541
pos,POS-C019467,COc1cccc(CNc2ncn[nH]2)c1OCc1ccc(Cl)cc1,test,8,1,1,522916
pos,POS-C019468,COc1cccc(COc2cn(C)c(C(=O)NCCc3c[nH]c4ccccc34)cc2=O)c1,test,8,1,1,376718
pos,POS-C019471,COc1cccc(Cc2csc(Nc3ccccn3)n2)c1,test,8,1,1,124539
pos,POS-C019477,COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1,test,16,1,1,217087
pos,POS-C019478,COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1,test,8,1,1,475156
pos,POS-C019497,COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1,test,12,1,1,553330
pos,POS-C019508,COc1cccc(N2CCN(c3ncc(Cl)cn3)CC2)c1,test,5,1,1,95315
pos,POS-C019509,COc1cccc(N2CCN(c3nccn4nccc34)CC2)c1,test,8,1,1,177042
pos,POS-C019514,COc1cccc(NC(=O)C2CCCN(c3nc4ccsc4c(=O)n3-c3cccc(OC)c3)C2)c1,test,8,1,1,385505
pos,POS-C019515,COc1cccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)CC2)c1,test,5,1,1,285117
pos,POS-C019518,COc1cccc(NC(=O)CCC2CCN(c3cc(NC4CC4)ncn3)CC2)c1,test,7,1,1,344644
pos,POS-C019530,COc1cccc(NC(=O)N2CCN(Cc3nnnn3-c3ccccc3)CC2)c1OC,test,5,1,1,320885
pos,POS-C019531,COc1cccc(NC(=O)NC(=S)NC(=O)c2ccccc2)c1,test,5,1,1,516420
pos,POS-C019539,COc1cccc(NC(=O)NCCn2ccc(C(F)(F)F)n2)c1,test,5,1,1,63585
pos,POS-C019546,COc1cccc(NC(=O)c2cnn3c2NC2=C(C(=O)CC(C)(C)C2)C3c2ccccc2)c1,test,8,1,1,385465
pos,POS-C019549,COc1cccc(NCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)c1,test,8,1,1,244886
pos,POS-C019551,COc1cccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1,test,5,1,1,544722
pos,POS-C019562,COc1cccc(Nc2ncnn3ccc(CN4CC[C@@H](N)[C@H](O)C4)c23)c1,test,5,1,1,266033
pos,POS-C019565,COc1cccc(OC)c1-c1cc(C(=O)O)nn1-c1ccnc2cc(Cl)ccc12,test,8,1,1,303293
pos,POS-C019575,COc1cccc(OC)c1C(=O)NCCS(=O)(=O)N1CCN(Cc2ccccc2)CC1,test,8,1,1,344517
pos,POS-C019576,COc1cccc(OC)c1C(=O)NCc1ccc(-c2nc3ncccc3o2)cc1,test,8,1,1,330621
pos,POS-C019580,COc1cccc(OC)c1C(=O)Nc1cccc(NC(=O)c2ccccc2C)c1,test,8,1,1,351066
pos,POS-C019592,COc1cccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)c1,test,8,1,1,324054
pos,POS-C019593,COc1cccc(OCC(O)CN2CCc3ccccc3C2)c1,test,8,1,1,535398
pos,POS-C019596,COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1,test,21,1,1,215265
pos,POS-C019613,COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccncc3)cc2)c1,test,6,1,1,308467
pos,POS-C019659,COc1cccc2c1c(O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(=O)n2C,test,5,1,1,276376
pos,POS-C019665,COc1cccc2cc(C(=O)N3CC(N4CCCC4)C3)oc12,test,8,1,1,180014
pos,POS-C019677,COc1cccc2cc(C(=O)NCC(c3ccsc3)n3nc(C)cc3C)oc12,test,8,1,1,486810
pos,POS-C019685,COc1cccc2cc(C(=O)NCc3cccnc3)c(=O)oc12,test,5,1,1,159826
pos,POS-C019686,COc1cccc2cc(C(=O)Nc3ccc(C(=O)OC(C)C)cc3)c(=O)oc12,test,5,1,1,486158
pos,POS-C019689,COc1cccc2cc(CNC(=O)C3(S(=O)(=O)c4ccc(Cl)cc4)CC3)oc12,test,5,1,1,277295
pos,POS-C019691,COc1cccc2ccn(CCC(=O)NCCc3cn(C)c4ccccc34)c12,test,8,1,1,354732
pos,POS-C019722,COc1ccccc1-c1cc(CNc2nc3cc(C)ccc3o2)on1,test,8,1,1,243683
pos,POS-C019723,COc1ccccc1-c1cc(NC(=O)C(C(C)C)N2CCCC2=O)n[nH]1,test,8,1,1,535761
pos,POS-C019727,COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)c3ccc(N4CCCC4)nn3)C2)n1,test,8,1,1,354085
pos,POS-C019731,COc1ccccc1-c1ccc(C(=O)NC2CCOCC2)nc1,test,8,1,1,217342
pos,POS-C019745,COc1ccccc1-c1n[nH]c(=S)n1-c1ccc(Cl)cc1,test,5,1,1,83330
pos,POS-C019747,COc1ccccc1-c1nc(C(=O)NC2CCCCC2)cs1,test,8,1,1,524397
pos,POS-C019749,COc1ccccc1-c1nc(C2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)no1,test,5,1,1,349660
pos,POS-C019760,COc1ccccc1-c1nn(C)cc1C(=O)O,test,8,1,1,24373
pos,POS-C019774,COc1ccccc1-c1noc(CCCC(=O)Nc2nnc(SC)s2)n1,test,3,1,1,132063
pos,POS-C019775,COc1ccccc1-c1noc(CCc2nnc3ccc(N4CCN(Cc5ccccc5)CC4)nn23)n1,test,8,1,1,392529
pos,POS-C019785,COc1ccccc1-n1ncc(C(=O)O)c1C,test,8,1,1,24453
pos,POS-C019787,COc1ccccc1-n1ncc2c(C)nnc(SCC(=O)Nc3cccc(C)c3C)c21,test,4,1,1,492155
pos,POS-C019794,COc1ccccc1/C=N/NC(=O)c1cccc(C(=O)N/N=C/c2ccccc2OC)n1,test,8,1,1,350265
pos,POS-C019807,COc1ccccc1C(=O)N1CCn2c1cc1ccccc1c2=O,test,13,1,1,241658
pos,POS-C019829,COc1ccccc1C(=O)NN1C(=O)C2C3C=CC(O3)C2C1=O,test,5,1,1,121273
pos,POS-C019833,COc1ccccc1C(=O)Nc1ccc(-c2nnc(SCC(=O)Nc3ccc(C)cc3)n2C)cc1,test,8,1,1,384773
pos,POS-C019841,COc1ccccc1C(=O)Nc1nc2c(s1)COCC2,test,8,1,1,61665
pos,POS-C019850,COc1ccccc1C(CNC(=O)c1ccc2c(c1)OCO2)OC,test,5,1,1,215845
pos,POS-C019852,COc1ccccc1C(CNc1ncnc2ccsc12)OC,test,8,1,1,517471
pos,POS-C019855,COc1ccccc1C(O)(C(=O)NNc1cccc(Br)n1)c1ccccc1OC,test,5,1,1,307736
pos,POS-C019860,COc1ccccc1C1(C(=O)NC(C)Cc2csc3ccccc23)CC1,test,8,1,1,490171
pos,POS-C019865,COc1ccccc1C1(C(=O)NCc2nccn2-c2ccccc2)CC1,test,5,1,1,310983
pos,POS-C019871,COc1ccccc1C1(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CCOCC1,test,5,1,1,370222
pos,POS-C019884,COc1ccccc1CC(=O)N1CC(Oc2cc(C)oc(=O)c2)C1,test,5,1,1,215855
pos,POS-C019897,COc1ccccc1CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,test,8,1,1,330851
pos,POS-C019912,COc1ccccc1CCNC(=O)C1CCCc2sc(NC(=O)c3ccccc3)nc21,test,8,1,1,493869
pos,POS-C019914,COc1ccccc1CCNC(=O)Cn1cnc(C)cc1=O,test,5,1,1,138685
pos,POS-C019919,COc1ccccc1CCNC(=O)c1n[nH]c2c1C[C@H](C)O[C@@H]2C,test,8,1,1,228133
pos,POS-C019924,COc1ccccc1CN(C1CC1)S(=O)(=O)c1[nH]ncc1C(=O)O,test,5,1,1,458423
pos,POS-C019934,COc1ccccc1CNC(=O)CN1CCC(c2nc(C)n3c2CNCC3)CC1,test,8,1,1,345839
pos,POS-C019935,COc1ccccc1CNC(=O)CSc1ccc(C)cc1,test,5,1,1,177948
pos,POS-C019939,COc1ccccc1CNC(=O)Cn1c(N)nc(C)cc1=O,test,8,1,1,100766
pos,POS-C019940,COc1ccccc1CNC(=O)Cn1cc(OC)c(=O)cc1C,test,8,1,1,524768
pos,POS-C019953,COc1ccccc1CSc1nc2c(cc1C#N)CCCCC2,test,5,1,1,253393
pos,POS-C019954,COc1ccccc1Cn1cc(C(=O)c2ccc(C)c(C)c2)c(=O)c2ccccc21,test,5,1,1,383953
pos,POS-C019958,COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2ccccc2)cc1,test,5,1,1,334228
pos,POS-C019986,COc1ccccc1N1CCN(C(=O)Cc2ccccc2)CC1,test,8,1,1,258810
pos,POS-C020004,COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,test,29,1,1,300462
pos,POS-C020006,COc1ccccc1N1CCN(CCN(C(=O)c2ccc(I)cc2)c2ccccn2)CC1,test,8,1,1,378057
pos,POS-C020009,COc1ccccc1N1CCN(Cc2cc(C3CC3)on2)CC1,test,7,1,1,227608
pos,POS-C020013,COc1ccccc1N1CCN(Cc2sc(C)nc2C)CC1,test,8,1,1,190786
pos,POS-C020028,COc1ccccc1N1CCN(c2nccn(C)c2=O)CC1,test,8,1,1,519589
pos,POS-C020039,COc1ccccc1NC(=O)CN1CCCC(N(C)c2ncccc2C(F)(F)F)C1,test,8,1,1,319578
pos,POS-C020041,COc1ccccc1NC(=O)CSc1nnc2c(n1)C1(C)CCC2C1(C)C,test,8,1,1,293207
pos,POS-C020049,COc1ccccc1NC(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1,test,8,1,1,539203
pos,POS-C020053,COc1ccccc1NC(=O)NCCn1nc(-c2cnccn2)cc1C1CC1,test,8,1,1,288198
pos,POS-C020059,COc1ccccc1NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1,test,8,1,1,275542
pos,POS-C020064,COc1ccccc1NCC(=O)N/N=C/c1sccc1C,test,8,1,1,96402
pos,POS-C020072,COc1ccccc1OCC(=O)N/N=C/c1c[nH]c2ccccc12,test,8,1,1,207402
pos,POS-C020075,COc1ccccc1OCC(=O)N1CC2CN(c3nc4ccccc4n3C)CC2C1,test,8,1,1,356169
pos,POS-C020077,COc1ccccc1OCC(=O)N1CCCC(Oc2ncccn2)C1,test,8,1,1,221690
pos,POS-C020080,COc1ccccc1OCC(=O)N1CCOC(c2ccccc2)C1,test,8,1,1,257674
pos,POS-C020081,COc1ccccc1OCC(=O)N1c2ccccc2CC1C(N)=O,test,5,1,1,210952
pos,POS-C020082,COc1ccccc1OCC(=O)NC1CN(c2cnccn2)C1,test,5,1,1,135868
pos,POS-C020083,COc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,test,5,1,1,375606
pos,POS-C020104,COc1ccccc1OCc1nc(-c2ccc3ncn(C(C)C)c3c2)no1,test,8,1,1,283369
pos,POS-C020106,COc1ccccc1Oc1c(NS(=O)(=O)/C=C/c2ccccc2)nc(-c2ncccn2)nc1OC,test,16,1,1,548649
pos,POS-C020116,COc1ccccc1S(=O)(=O)N1CCC(S(=O)(=O)c2nccn2C)CC1,test,5,1,1,146071
pos,POS-C020119,COc1ccccc1S(=O)(=O)NC(=O)[C@H]1CC1(C)C,test,5,1,1,48010
pos,POS-C020125,COc1ccccc1[C@H](CN)NC(=O)OC(C)(C)C,test,5,1,1,511487
pos,POS-C020135,COc1ccnc(C(=O)NC(CC2CC2)C(=O)O)c1,test,8,1,1,45610
pos,POS-C020145,COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1,test,24,1,1,492927
pos,POS-C020151,COc1ccnc(N2CCN(C(C)c3nc4ccccc4o3)CC2)c1,test,8,1,1,259908
pos,POS-C020158,COc1ccnc(N2CCN(c3nccn4nc(C)cc34)CC2)n1,test,8,1,1,518921
pos,POS-C020159,COc1ccnc(N2CCN(c3ncnc4[nH]ccc34)CC2)n1,test,8,1,1,513757
pos,POS-C020165,COc1ccncc1CNC(=O)N[C@@H]1C[C@H]1C1CCCCC1,test,8,1,1,194233
pos,POS-C020169,COc1cn(C)c(C(=O)NCc2ccc(Cl)cc2)cc1=O,test,7,1,1,512893
pos,POS-C020173,COc1cn(CC(=O)NC2CCS(=O)(=O)C2)c(C)cc1=O,test,8,1,1,49133
pos,POS-C020175,COc1cn(CC(=O)NCCc2ccccn2)c(C)cc1=O,test,8,1,1,138667
pos,POS-C020180,COc1cn(CC(=O)Nc2ccc(F)cc2F)c(CO)cc1=O,test,8,1,1,87280
pos,POS-C020184,COc1cn(CC(=O)Nc2cccc(F)c2)c(CN2CCN(C(C)=O)CC2)cc1=O,test,7,1,1,319689
pos,POS-C020193,COc1cnc(N(C)C(=O)Cc2c(Cl)cccc2Cl)nc1,test,8,1,1,453600
pos,POS-C020205,COc1cnc(OC2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)nc1,test,8,1,1,539077
pos,POS-C020208,COc1cnc(OC2CCN(C(=O)c3cncn3C)CC2)nc1,test,8,1,1,104084
pos,POS-C020225,COc1cncc(OC2CCCN(C(=O)C3CC=CCC3)C2)n1,test,8,1,1,190245
pos,POS-C020236,COc1cncnc1NC(=O)NC1(C)CCOC1,test,5,1,1,17603
pos,POS-C020256,COc1nc(CNC(=O)C2CCCCC2)nc(N2CCCC2)n1,test,8,1,1,153827
pos,POS-C020262,COc1nc(N)c(C#N)c(-c2ccccc2)c1-c1ccccc1,test,8,1,1,240144
pos,POS-C020264,COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O,test,10,1,1,16731
pos,POS-C020271,COc1nc(OC)nc(N(C)C2CN(c3cnccn3)C2)n1,test,5,1,1,47604
pos,POS-C020298,COc1ncc(C)cc1NC(=O)[C@H]1CCCC(=O)N1,test,10,1,1,46968
pos,POS-C020301,COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2)c1F,test,4,1,1,198262
pos,POS-C020303,COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1,test,8,1,1,306594
pos,POS-C020307,COc1ncc(NC(=O)c2ccc(F)cc2Cl)c(N(C)C)n1,test,16,1,2,60416
pos,POS-C020308,COc1ncc(NC(=O)c2ccc3c(c2)OCO3)c(OC)n1,test,8,1,1,59634
pos,POS-C020310,COc1ncc(NS(=O)(=O)Cc2ccccc2F)c(OC)n1,test,8,1,1,451483
pos,POS-C020318,COc1nccc(C(=O)N2CCC(C(F)(F)F)c3ccccc32)n1,test,8,1,1,120426
pos,POS-C020321,COc1nccc(C(=O)NCC2CCN(c3ccc(Cl)cc3)C2)n1,test,5,1,1,174191
pos,POS-C020327,COc1ncccc1-c1cnn2ccc(N3CCN(C(=O)OC(C)C)CC3)nc12,test,8,1,1,293703
pos,POS-C020333,COc1ncccc1C(=O)NCc1cccnc1-c1ccsc1,test,8,1,1,162303
pos,POS-C020334,COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1,test,16,1,2,466093
pos,POS-C020356,COc1ncccc1NC(=O)CN1c2cccc3cccc(c23)S1(=O)=O,test,8,1,1,202190
pos,POS-C020372,COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)cc1,test,5,1,1,202510
pos,POS-C020380,COc1nccnc1OC1CCN(C(=O)c2ccc(Br)o2)C1,test,5,1,1,60120
pos,POS-C020382,COc1ncnc(N(C)C)c1NC(=O)NC1(C)CCOC1,test,8,1,1,52335
pos,POS-C020394,COc1nn(C)cc1C(=O)N1CCCN(C2CCSC2)CC1,test,9,1,1,113888
pos,POS-C020398,COc1nn(C)cc1C(=O)NC1CN(c2nnc(C)s2)C1,test,8,1,1,29904
pos,POS-C020400,COc1nn(C)cc1C(=O)NCC(=O)NCc1ccc(OCc2ccccc2)cc1,test,8,1,1,490520
pos,POS-C020410,COc1nn(C)cc1CNC(=O)C1(c2ccccc2)CC(O)C1,test,8,1,1,183305
pos,POS-C020413,COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1,test,4,1,1,380961
pos,POS-C020418,COc1nscc1CN(C)C(=O)C1(C(=O)O)CC1,test,5,1,1,15917
pos,POS-C020421,COc1oc(C2C/C(=C/C(C)=C/c3ccc([N+](=O)[O-])cc3)CO2)c(C)c(=O)c1C,test,8,1,1,336954
pos,POS-C020433,CS(=O)(=O)C1CCN(C(=O)Cc2ccc3c(c2)CCO3)C1,test,5,1,1,104915
pos,POS-C020439,CS(=O)(=O)C1CCN(C(=O)c2cc(-c3ccccc3)on2)C1,test,5,1,1,93732
pos,POS-C020447,CS(=O)(=O)C1CCN(c2nc(-c3cccnc3)nc3c2CCC3)C1,test,5,1,1,524887
pos,POS-C020459,CS(=O)(=O)CCC(N)c1nc(Cc2ccccc2)no1,test,5,1,1,47097
pos,POS-C020465,CS(=O)(=O)CCn1ncc2cccc(Cl)c2c1=O,test,5,1,1,11245
pos,POS-C020467,CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(-c3ncn[nH]3)c2)cc1,test,8,1,1,165266
pos,POS-C020472,CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc2ccccc12,test,5,1,1,366551
pos,POS-C020487,CS(=O)(=O)N1CCC(CNc2ncnc3[nH]ncc23)CC1,test,8,1,1,31826
pos,POS-C020500,CS(=O)(=O)N1CCCCC1C(=O)N(Cc1ccccn1)c1nc2ccccc2s1,test,8,1,1,287861
pos,POS-C020509,CS(=O)(=O)N1CCCc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc21,test,5,1,1,208650
pos,POS-C020533,CS(=O)(=O)NCCCn1nc(-c2ccc(F)cc2)ccc1=O,test,5,1,1,66104
pos,POS-C020537,CS(=O)(=O)NCc1cn(-c2cccc(C(F)(F)F)c2)nn1,test,8,1,1,11446
pos,POS-C020548,CS(=O)(=O)Nc1ccc(F)cc1C(=O)NC1CCOCC1,test,5,1,1,46797
pos,POS-C020565,CS(=O)(=O)c1ccc(-c2noc(CCC3CCNC3)n2)cc1,test,5,1,1,459209
pos,POS-C020571,CS(=O)(=O)c1ccc(C(O)CN2CCc3ccc(F)cc3C2)cc1,test,5,1,1,216948
pos,POS-C020574,CS(=O)(=O)c1ccc(CCC(=O)N2C3C=CCC2CC3)cc1,test,8,1,1,469827
pos,POS-C020579,CS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(-c3nc(-c4ccccc4)n[nH]3)cc2)c1,test,6,1,1,544444
pos,POS-C020585,CS(=O)(=O)c1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1,test,4,1,1,198145
pos,POS-C020590,CS(=O)(=O)c1ccc2c(c1)N(C(=O)c1ccc(C(F)(F)F)cn1)CCC2,test,8,1,1,161723
pos,POS-C020592,CS(=O)(=O)c1ccc2nc(N(Cc3ccco3)C(=O)C3CCCCC3)sc2c1,test,7,1,1,287268
pos,POS-C020596,CS(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)c1,test,5,1,1,328229
pos,POS-C020598,CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1,test,6,1,1,544851
pos,POS-C020610,CS(=O)(=O)c1ccnc(NC(=O)NCCC2CCC(F)(F)C2)c1,test,8,1,1,73069
pos,POS-C020614,CS(=O)(=O)c1nc(C(=O)O)c2ccccn12,test,8,1,1,560007
pos,POS-C020624,CSC1=NC(C)(C)CCC(C)(C)N1,test,16,1,1,6072
pos,POS-C020628,CSC1CC2CCC(C1)N2C(=O)Cc1c(F)cccc1Cl,test,8,1,1,136641
pos,POS-C020631,CSCC(C)(O)CNc1ccc(S(=O)(=O)NCC2CC2)nn1,test,8,1,1,508459
pos,POS-C020634,CSCC1CCC(C(=O)O)(n2cc(C)cn2)CC1,test,8,1,1,51017
pos,POS-C020639,CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,test,8,1,1,16653
pos,POS-C020641,CSCCC(C(=O)NCc1nnc2ccccn12)n1cccc1,test,8,1,1,140442
pos,POS-C020643,CSCCC(C(=O)Nc1ccn2nnnc2c1)n1cccc1,test,8,1,1,67580
pos,POS-C020667,CSCC[C@@H](NC(=O)C1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1,test,8,1,1,313995
pos,POS-C020668,CSCC[C@@H](NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O,test,5,1,1,333250
pos,POS-C020669,CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccc(C)cc4)coc3cc2oc1=O)C(=O)O,test,8,1,1,384802
pos,POS-C020670,CSCC[C@@H](NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O,test,5,1,1,384797
pos,POS-C020693,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,test,13,1,1,417472
pos,POS-C020699,CSCC[C@H](NC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1)c1nnc2ccccn12,test,5,1,1,355361
pos,POS-C020702,CSCC[C@H](NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1)C(=O)O,test,5,1,1,313205
pos,POS-C020704,CSC[C@H]1CN(Cc2c[nH]c3c(N)ncnc23)C[C@@H]1O,test,5,1,1,50657
pos,POS-C020705,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,test,5,1,1,16643
pos,POS-C020707,CSCc1ccc(C(=O)Nc2nnn(Cc3ccncc3)c2C)o1,test,5,1,1,517515
pos,POS-C020710,CSCc1cnc(CNc2ccc3c(c2)CCCC(=O)N3)s1,test,5,1,1,462995
pos,POS-C020725,CSc1ccc(CCC(=O)N2CCCC(c3cnn(C)c3)C2)cc1,test,8,1,1,267375
pos,POS-C020730,CSc1ccc(CNC(=O)Cn2nc3c(N4CC(C)CC(C)C4)nccn3c2=O)cc1,test,8,1,1,343649
pos,POS-C020737,CSc1ccc(OC2CCN(Cc3ccccc3)CC2)cc1,test,8,1,1,263568
pos,POS-C020748,CSc1cccc(NC(=O)c2cc(C3CCOCC3)ncn2)c1,test,5,1,1,524181
pos,POS-C020755,CSc1ccccc1C(=O)N1CCC(c2cccs2)CC1,test,8,1,1,524311
pos,POS-C020762,CSc1ccccc1NC(=O)C1(c2cccs2)CCCC1,test,5,1,1,524319
pos,POS-C020764,CSc1ccccc1NC(=O)Nc1cn(C)c2ccccc12,test,5,1,1,168563
pos,POS-C020766,CSc1ccccc1NC(=O)c1ccc2nc(C3CC3)cn2n1,test,8,1,1,165469
pos,POS-C020775,CSc1nc(=O)c(-c2ccccc2)n[nH]1,test,8,1,1,9564
pos,POS-C020776,CSc1nc(=O)c(-c2ccccc2N)n[nH]1,test,8,1,1,446684
pos,POS-C020780,CSc1nc(=O)c2c([nH]1)NC(=O)CC2c1ccc(C)cc1,test,8,1,1,90527
pos,POS-C020781,CSc1nc(=S)n(Cc2ccccc2)c(C)c1C(C)=O,test,5,1,1,457435
pos,POS-C020782,CSc1nc(C(F)F)cc(N2CCN(c3ccc(C#N)nc3)CC2)n1,test,5,1,1,126093
pos,POS-C020790,CSc1nc(C)cc(N2CC(COc3cccnc3)C2)n1,test,8,1,1,101219
pos,POS-C020804,CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N,test,5,1,1,456053
pos,POS-C020811,CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1,test,8,1,1,449377
pos,POS-C020814,CSc1nc2c(c(=O)n1-c1cc(C)cc(C)c1)SC(C)C2,test,16,1,2,135356
pos,POS-C020816,CSc1nc2c(c(=O)n1CCc1ccccc1)SC(C)C2,test,8,1,1,135378
pos,POS-C020821,CSc1nc2ccc(NC(=O)c3ccccc3C)cc2s1,test,7,1,1,121403
pos,POS-C020823,CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1,test,5,1,1,516234
pos,POS-C020824,CSc1nc2ccc(S(=O)(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc2s1,test,8,1,1,247301
pos,POS-C020830,CSc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1,test,5,1,1,54751
pos,POS-C020833,CSc1ncc(Br)c(N2CCCC2C(N)=O)n1,test,8,1,1,3088
pos,POS-C020844,CSc1ncc(C)c(OCC2CCN(C3CCN(C(C)C)C3=O)CC2)n1,test,5,1,1,272349
pos,POS-C020851,CSc1nccc(N2CCCC(NS(=O)(=O)C3CC3)C2)n1,test,7,1,1,51558
pos,POS-C020854,CSc1nccc(N2CCN(c3ccccc3F)CC2)n1,test,7,1,1,95937
pos,POS-C020858,CSc1nccc(SCc2ccc(Cl)cc2Cl)n1,test,5,1,1,21532
pos,POS-C020862,CSc1ncccc1C(=O)N1CCCN(C2CCOC2)CC1,test,8,1,1,150517
pos,POS-C020867,CSc1ncccc1C(=O)NCC1(c2ccsc2)CC1,test,8,1,1,457427
pos,POS-C020872,CSc1nn(-c2ccccc2)c2ncnc(Nc3ccc(F)cc3)c12,test,6,1,1,200213
pos,POS-C020874,CSc1nnc(C)c(=O)n1COC(=O)COc1ccccc1F,test,5,1,1,61320
pos,POS-C020880,CSc1nnc(NC(=O)CSc2nnnn2C)s1,test,5,1,1,434448
pos,POS-C020881,CSc1nnc2c(n1)OC(C1CC=C(C)CC1C)Nc1ccccc1-2,test,8,1,1,260615
pos,POS-C020882,CSc1nnc2n1CCCN2C(=O)c1ccc(Cl)cc1,test,8,1,1,39667
pos,POS-C020894,C[C@@H](C(=O)O)N(C)S(=O)(=O)Cc1cccc2cccnc12,test,5,1,1,66732
pos,POS-C020895,C[C@@H](C(=O)O)N(C)S(=O)(=O)c1ccc2c(c1)CCC2,test,5,1,1,48005
pos,POS-C020902,C[C@@H](CN1CCC(Cc2ccccc2)CC1)[C@@H](O)c1ccc(O)cc1,test,8,1,1,491025
pos,POS-C020907,C[C@@H](CO)[C@@H]1CC[C@@]2(CC[C@]3(C)[C@H](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@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@H]5CC[C@]43C)[C@H]2O)CO1,test,5,1,1,424336
pos,POS-C020911,C[C@@H](Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)[nH]1)C(F)(F)F,test,5,1,1,512036
pos,POS-C020913,C[C@@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,test,8,1,1,442617
pos,POS-C020918,C[C@@H](N=C(NC#N)Nc1ccc(C#N)cc1)C(C)(C)C,test,5,1,1,103606
pos,POS-C020922,C[C@@H](NC(=O)N1CCOC(C(N)=O)C1)c1ccc(Br)cc1,test,5,1,1,454697
pos,POS-C020929,C[C@@H](NC(=O)c1cc2cc(F)ccc2o1)C(=O)O,test,5,1,1,21907
pos,POS-C020932,C[C@@H](NC(=O)c1ccc2sccc2c1)C(=O)O,test,8,1,1,23288
pos,POS-C020934,C[C@@H](NC(=O)c1ccn2cc(C(F)(F)F)nc2c1)C(=O)O,test,5,1,1,448946
pos,POS-C020936,C[C@@H](NC(=O)c1csc2c1CCCC2)C(=O)O,test,5,1,1,28417
pos,POS-C020944,C[C@@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F,test,6,1,1,58761
pos,POS-C020947,C[C@@H](O)CNS(=O)(=O)c1ccc(C(C)(C)C)nc1,test,8,1,1,506370
pos,POS-C020948,C[C@@H](O)[C@@H](C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F,test,8,1,1,220479
pos,POS-C020957,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,test,5,1,1,339867
pos,POS-C020967,C[C@@H](Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)[C@@H](O)CO,test,7,1,1,223653
pos,POS-C020969,C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl,test,5,1,1,485929
pos,POS-C020971,C[C@@H](Oc1cncc(-c2cnc(N)nc2)c1)c1c(Cl)ccc(F)c1Cl,test,8,1,1,157168
pos,POS-C020972,C[C@@H]([C@@H](O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1,test,8,1,1,295927
pos,POS-C020977,C[C@@H](c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21,test,16,1,1,162942
pos,POS-C020997,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,test,8,1,1,396232
pos,POS-C021001,C[C@@H]1CCC[C@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1,test,16,1,1,344964
pos,POS-C021015,C[C@@H]1CC[C@@]2(NC1)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](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]1[C@@H]2C,test,8,1,1,500005
pos,POS-C021019,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](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,test,8,1,1,419181
pos,POS-C021023,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](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)[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,test,5,1,1,500282
pos,POS-C021028,C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C,test,3,1,1,396373
pos,POS-C021031,C[C@@H]1CC[C@@]23CC[C@]4(C)[C@@](C=CC5[C@@]6(C)CC[C@H](O)C(C)(C)C6CC[C@]54C)(OC2=O)C3[C@H]1C,test,5,1,1,407332
pos,POS-C021036,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,test,5,1,1,499811
pos,POS-C021037,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(=CCC4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C5CC[C@]43C)C2[C@H]1C,test,5,1,1,424077
pos,POS-C021050,C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O,test,13,1,1,316817
pos,POS-C021054,C[C@@H]1CN(Cc2cn[nH]c2-c2ccc(C#N)cc2)CCN1c1ccc(C(F)(F)F)cn1,test,8,1,1,332584
pos,POS-C021059,C[C@@H]1CN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)C[C@H](C)N1,test,5,1,1,136578
pos,POS-C021062,C[C@@H]1CNCCN1C(=O)Cn1cnc2c(N)ncnc21,test,8,1,1,506150
pos,POS-C021065,C[C@@H]1COC(Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)=N1,test,8,1,1,330067
pos,POS-C021068,C[C@@H]1COCCN1Cc1cn(-c2cnn(C)c2)nn1,test,8,1,1,31752
pos,POS-C021070,C[C@@H]1COCCN1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)[C@@H](C(F)(F)F)CC2,test,6,1,1,254769
pos,POS-C021081,C[C@@H]1C[C@H]2O[C@@]3(O[C@@H]2C(C)(C)O)[C@H](O)[C@@]2(C)[C@@H]4CC[C@H]5C(C)(C)[C@@H](O[C@@H]6OC[C@@H](O)[C@H](O)[C@H]6O)CC[C@@]56C[C@@]46CC[C@]2(C)[C@@H]13,test,4,1,1,415653
pos,POS-C021084,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,test,13,1,1,491097
pos,POS-C021097,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,test,8,1,1,393646
pos,POS-C021101,C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC(=O)/C=C/c3ccccc3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](OC(=O)/C=C/c2ccccc2)[C@H]1O,test,2,1,1,406363
pos,POS-C021106,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,test,5,1,1,403702
pos,POS-C021121,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,8,1,1,412970
pos,POS-C021122,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,test,8,1,1,420591
pos,POS-C021138,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,3,1,1,403610
pos,POS-C021141,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)[C@H](O)[C@@H](O)[C@H]9O)[C@@](C)(CO)C8CC[C@@]7(C)[C@]5(C)C[C@H]6O)O[C@H](C)[C@H](O)[C@@H]4O)O[C@H]3C)OC[C@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,500534
pos,POS-C021153,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@@](C)(CO)C7[C@H](O)C[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,424155
pos,POS-C021181,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,test,8,1,1,423415
pos,POS-C021183,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[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]45C)[C@]3(C)CO)OC[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,556966
pos,POS-C021184,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[C@@H]6O[C@H](CO[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@@H](O)[C@H](O)[C@H]6O)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,test,8,1,1,500606
pos,POS-C021188,C[C@@H]1O[C@@H](O[C@H]2[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]8O[C@H](CO)[C@@H](O[C@@H]9O[C@@H](C)[C@H](O)[C@@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](O)[C@H]7O)CC[C@@]6(C)[C@]5(C)CC[C@H]4C3(C)C)OC[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,428380
pos,POS-C021191,C[C@@H]1O[C@@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](C(=O)O)O[C@@H](O[C@H]4CC[C@@]5(C)C(CC[C@]6(C)C5CC[C@]57OC[C@@]8(CCC(C)(C)CC85)[C@H](O)C[C@]76C)C4(C)C)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[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,test,8,1,1,500585
pos,POS-C021197,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,test,8,1,1,424052
pos,POS-C021222,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,8,1,1,499442
pos,POS-C021228,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,test,8,1,1,394087
pos,POS-C021235,C[C@@H]1O[C@@H](Oc2ccc(-c3coc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)ccc4c3=O)cc2)[C@H](O)[C@H](O)[C@H]1O,test,8,1,1,393311
pos,POS-C021243,C[C@@H]1[C@H](O)[C@@H]2OC(=O)C3=C2[C@H](CCC3)[C@@]12C[C@@H](c1ccoc1)OC2=O,test,8,1,1,534184
pos,POS-C021246,C[C@@](N)(C(=O)O)C1CCCCC1,test,5,1,1,443312
pos,POS-C021256,C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1cnc2c(Cl)ncnc21,test,5,1,1,14136
pos,POS-C021260,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](CO)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,358198
pos,POS-C021263,C[C@H](C(=O)O)c1cccc(C(=O)c2ccccc2)c1,test,5,1,1,121852
pos,POS-C021265,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,test,3,1,1,553996
pos,POS-C021271,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,5,1,1,390033
pos,POS-C021272,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,test,8,1,1,551943
pos,POS-C021278,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,test,13,1,1,390323
pos,POS-C021279,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,test,8,1,1,390464
pos,POS-C021316,C[C@H](NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1,test,5,1,1,391300
pos,POS-C021318,C[C@H](NC(=O)C(Cc1c[nH]c2ccccc12)NC(N)=O)c1ccccc1,test,5,1,1,287581
pos,POS-C021320,C[C@H](NC(=O)C1CCCCC1)C(=O)O,test,5,1,1,5774
pos,POS-C021334,C[C@H](NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1cccs1,test,5,1,1,178308
pos,POS-C021335,C[C@H](NC(=O)NC1CCC2CCCC2C1)c1nc2ccccc2[nH]1,test,8,1,1,268763
pos,POS-C021338,C[C@H](NC(=O)OCc1ccccc1)c1ncc(-c2ccccc2)[nH]1,test,8,1,1,249383
pos,POS-C021339,C[C@H](NC(=O)[C@@H](C)n1cnc2ccccc2c1=O)C(=O)NCCc1c[nH]c2ccccc12,test,8,1,1,366665
pos,POS-C021342,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,test,7,1,1,413541
pos,POS-C021351,C[C@H](NC(=O)c1ccccc1C(=O)O)c1ccccc1,test,5,1,1,125116
pos,POS-C021352,C[C@H](NC(=O)c1ccnc2ccnn12)c1ccc(C(F)(F)F)nc1,test,8,1,1,83641
pos,POS-C021356,C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O,test,5,1,1,174674
pos,POS-C021381,C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1cnn(CC(=O)NC2CC2)c1,test,5,1,1,468283
pos,POS-C021383,C[C@H](Sc1nc(Cl)c2sc(N)nc2n1)c1ccccc1,test,9,1,1,36644
pos,POS-C021384,C[C@H](c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2,test,8,1,1,398986
pos,POS-C021397,C[C@H]1CC[C@@H](C(=O)O)N1S(=O)(=O)c1ccc2c(c1)OCO2,test,5,1,1,44753
pos,POS-C021400,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@@]54C)[C@@H]3CC[C@@H]1[C@]2(C)O,test,8,1,1,497191
pos,POS-C021403,C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@H](O)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O,test,8,1,1,497199
pos,POS-C021415,C[C@H]1CC[C@H](O)CN1C(=O)c1nc2ccccc2cc1C1CC1,test,8,1,1,258802
pos,POS-C021417,C[C@H]1CC[C@]2(NC1)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](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]1[C@@H]2C,test,3,1,1,500013
pos,POS-C021424,C[C@H]1CN(C2COC2)C[C@H](C)N1c1ccc(N)nc1,test,8,1,1,78021
pos,POS-C021430,C[C@H]1CN(c2ncnc3nc[nH]c23)CCN1S(C)(=O)=O,test,5,1,1,17733
pos,POS-C021436,C[C@H]1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1,test,6,1,1,533297
pos,POS-C021446,C[C@H]1C[C@H](NC(=O)c2ccc(-c3noc(C(F)F)n3)cc2)c2ccsc2S1(=O)=O,test,5,1,1,201617
pos,POS-C021456,C[C@H]1Cc2c(C(=O)N3CCc4[nH]nc(C(F)(F)F)c4C3)n[nH]c2[C@@H](C)O1,test,8,1,1,517596
pos,POS-C021464,C[C@H]1NCCC[C@H]1NC(=O)c1cnc2nccn2c1,test,8,1,1,47352
pos,POS-C021468,C[C@H]1OCCN(C(=O)c2csc(Cc3ccccc3F)n2)[C@@H]1C(N)=O,test,5,1,1,171105
pos,POS-C021476,C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@H]63)[C@@H](O)C[C@]54C)[C@]2(C)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,test,5,1,1,421191
pos,POS-C021482,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,test,18,1,1,79613
pos,POS-C021489,C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12,test,6,1,1,407483
pos,POS-C021493,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,test,8,1,1,412548
pos,POS-C021495,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,test,24,1,1,337793
pos,POS-C021511,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,test,13,1,1,543405
pos,POS-C021515,C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1C[C@H]1O[C@@H](C3CCCCC3)O[C@]12C(=O)CO,test,5,1,1,400848
pos,POS-C021518,C[C@]12CC/C(=N\OCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,test,8,1,1,326633
pos,POS-C021523,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)CO,test,9,1,1,326271
pos,POS-C021529,C[C@]12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34,test,16,1,1,516289
pos,POS-C021543,C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)C[C@H]3O[C@]132,test,5,1,1,371445
pos,POS-C021552,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO,test,3,1,1,326193
pos,POS-C021553,C[C@]12N[C@H](Cc3ccccc31)c1ccccc12,test,8,1,1,123833
pos,POS-C021564,C[S+]([O-])CC[C@H](N)C(=O)O,test,8,1,1,426902
pos,POS-C021566,C[S+]([O-])Cc1cccc(NC(=O)C2CCC3CCCCC3C2)c1,test,5,1,1,480946
pos,POS-C021574,C[Se]CC[C@H](N)C(=O)O,test,5,1,1,426884
pos,POS-C021587,Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCOCC1c1ccccc1,test,5,1,1,221595
pos,POS-C021589,Cc1[nH]c(=O)c(C#N)c(C)c1CSc1nnc(-c2ccccc2)n1Cc1ccccc1,test,5,1,1,363324
pos,POS-C021593,Cc1[nH]c(=O)c(C(=O)O)cc1-c1ccccc1,test,6,1,1,37457
pos,POS-C021596,Cc1[nH]c(C(=O)N2CCC(CC(=O)NCCC3=CCCCC3)CC2)c(C)c1C,test,8,1,1,360916
pos,POS-C021613,Cc1[nH]c2ccc(O)cc2c1CCN,test,5,1,1,504552
pos,POS-C021626,Cc1[nH]c2ccccc2c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)c1ccccc1,test,8,1,1,392018
pos,POS-C021628,Cc1[nH]c2ccccc2c1CCNCc1ccc(/C=C/C(=O)NO)cc1,test,8,1,1,487406
pos,POS-C021632,Cc1[nH]c2ccccc2c1SCC(=O)Nc1ccc(F)cc1,test,5,1,1,522256
pos,POS-C021633,Cc1[nH]ccc(=O)c1OCC(=O)Nc1ccc(C(C)C)cc1,test,8,1,1,179945
pos,POS-C021638,Cc1[nH]cnc1CNC(=O)[C@]12CNC[C@H]1COC2,test,8,1,1,31600
pos,POS-C021646,Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)N[C@@H](Cc1ccccc1)C(=O)O,test,8,1,1,307821
pos,POS-C021651,Cc1[nH]nc(C(F)(F)F)c1C(=O)Nc1cnn(C(C)C)c1,test,5,1,1,26476
pos,POS-C021656,Cc1[nH]nc(C(F)F)c1NC(=O)c1cc(C2CC2)n(C(C)(C)C)n1,test,8,1,1,144935
pos,POS-C021662,Cc1[nH]nc2cc(NC(=O)C3CCOCC3)ccc12,test,8,1,1,68660
pos,POS-C021663,Cc1[nH]nc2cc(NC(=O)c3cccc(OC(F)F)c3)ccc12,test,8,1,1,515686
pos,POS-C021673,Cc1[nH]ncc1-c1nnnn1-c1ccc(Br)cc1,test,5,1,1,20392
pos,POS-C021674,Cc1[nH]ncc1C(=O)N1CCC(c2ccccc2)CC1,test,8,1,1,137681
pos,POS-C021677,Cc1[nH]ncc1C(=O)NCC1(N2CCCCC2)CCCCC1,test,8,1,1,197053
pos,POS-C021694,Cc1[nH]ncc1CNS(=O)(=O)N1CCCCC1C,test,5,1,1,19123
pos,POS-C021701,Cc1c(-c2ccc(Cl)cc2)oc(=O)c(C#N)c1N1CCOCC1,test,10,1,1,161179
pos,POS-C021710,Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)N1CCCCC1,test,6,1,1,333940
pos,POS-C021719,Cc1c(-c2nnc3sc(-c4cccnc4)nn23)oc2ccccc12,test,5,1,1,156246
pos,POS-C021720,Cc1c(-c2nnnn2-c2ccccc2)cnn1-c1ccccc1,test,8,1,1,160286
pos,POS-C021721,Cc1c(/C(O)=C2\C(=O)C(=O)N(CCN(C)C)C2c2ccccc2)cnn1-c1ccccc1,test,7,1,1,377422
pos,POS-C021733,Cc1c(Br)cccc1C(=O)N1CC(Cn2ccnc2)C1,test,5,1,1,91821
pos,POS-C021743,Cc1c(C(=O)CSc2n[nH]c(COc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C,test,8,1,1,489650
pos,POS-C021744,Cc1c(C(=O)N(C)C)sc2[nH]c(=O)n(Cc3ccccc3)c(=O)c12,test,5,1,1,168010
pos,POS-C021749,Cc1c(C(=O)N2CC3CN(c4ccc(C(C)(C)C)nn4)CC3C2)cnn1-c1ccccc1,test,8,1,1,380188
pos,POS-C021752,Cc1c(C(=O)N2CCC(C)CC2)c(S(=O)(=O)N2CCN(c3ccccn3)CC2)c(C)n1C,test,8,1,1,360696
pos,POS-C021759,Cc1c(C(=O)N2CCCCC2)nnn1-c1ccc(OC(F)F)cc1,test,8,1,1,133868
pos,POS-C021768,Cc1c(C(=O)N2CCOCC2c2ncon2)sc2cccc(F)c12,test,5,1,1,515911
pos,POS-C021770,Cc1c(C(=O)N2C[C@@H]3C4C=CC(C4)[C@@H]3C2)nnn1-c1cnn(C)c1,test,8,1,1,525093
pos,POS-C021772,Cc1c(C(=O)NC(C)Cc2nc3ccccc3s2)nnn1C1CCNCC1,test,5,1,1,266068
pos,POS-C021782,Cc1c(C(=O)NC2CCC(F)(F)CC2)cnn1C1CCOCC1,test,5,1,1,150214
pos,POS-C021790,Cc1c(C(=O)NC[C@@H](O)c2cccc(Br)c2)cnn1-c1ccc(=O)[nH]n1,test,5,1,1,163197
pos,POS-C021793,Cc1c(C(=O)NCc2cccnc2)nnn1-c1cccc(Cl)c1,test,8,1,1,120194
pos,POS-C021797,Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1,test,8,1,1,332219
pos,POS-C021805,Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1,test,5,1,1,494988
pos,POS-C021809,Cc1c(C(=O)Nc2ccc(N3CCC(N4CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1,test,8,1,1,392574
pos,POS-C021810,Cc1c(C(=O)Nc2ccc(N3C[C@@H](C)O[C@@H](C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1,test,41,1,1,384891
pos,POS-C021814,Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F,test,16,1,1,489480
pos,POS-C021820,Cc1c(C(=O)Nc2cccnc2)nnn1-c1ccc(OC(F)F)cc1,test,8,1,1,118889
pos,POS-C021823,Cc1c(C(=O)O)[nH]c(=O)c2ccccc12,test,5,1,1,21165
pos,POS-C021824,Cc1c(C(=O)O)c(C(F)F)nn1C,test,5,1,1,433682
pos,POS-C021830,Cc1c(C(=O)O)cccc1N1CCNC1=O,test,8,1,1,13404
pos,POS-C021833,Cc1c(C(=O)O)ccn1CC1CC1,test,8,1,1,3698
pos,POS-C021840,Cc1c(C(=O)O)cnn1-c1ccccc1,test,8,1,1,503680
pos,POS-C021849,Cc1c(C(=O)O)cnn1C1CCOCC1,test,8,1,1,4442
pos,POS-C021850,Cc1c(C(=O)O)cnn1CC(C)C,test,8,1,1,442446
pos,POS-C021855,Cc1c(C(=O)O)nnn1-c1ccc(F)c(F)c1,test,8,1,1,6824
pos,POS-C021862,Cc1c(C(=O)O)nnn1Cc1ccc(F)cc1,test,8,1,1,503501
pos,POS-C021870,Cc1c(C(=O)OCC2CCOCC2)nnn1-c1ccc2c(c1)OCCO2,test,8,1,1,221711
pos,POS-C021871,Cc1c(C(=O)OCc2ccccc2Cl)nnn1-c1ccccc1,test,5,1,1,158764
pos,POS-C021878,Cc1c(C(C)NC(=O)N(C)CC2CCCCC2)cnn1C,test,8,1,1,521402
pos,POS-C021886,Cc1c(C(NS(=O)(=O)c2ccc(Cl)s2)C(=O)O)cnn1C,test,5,1,1,12583
pos,POS-C021900,Cc1c(C)c2ccc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O,test,8,1,1,363861
pos,POS-C021905,Cc1c(C)n(Cc2cccnc2)c2ncn3nc(-c4cc5ccccc5cc4O)nc3c12,test,4,1,1,373823
pos,POS-C021918,Cc1c(C2Nc3ccccc3NC3=C2C(=O)CC(C)(C)C3)cnn1C,test,5,1,1,539876
pos,POS-C021920,Cc1c(CC(=O)N2CCC(S(C)(=O)=O)C2)nnn1-c1ccccc1,test,8,1,1,143866
pos,POS-C021926,Cc1c(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12,test,8,1,1,380783
pos,POS-C021941,Cc1c(CCC(=O)NCC(=O)N[C@H](CC(C)C)C(=O)O)c(=O)oc2c(C)c(O)ccc12,test,8,1,1,343249
pos,POS-C021944,Cc1c(CCC(=O)N[C@H](CSCc2ccccc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12,test,8,1,1,366900
pos,POS-C021947,Cc1c(CCC(=O)O)cnn1C,test,8,1,1,558418
pos,POS-C021948,Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CCC(=O)N3)oc2ccccc12,test,8,1,1,332747
pos,POS-C021952,Cc1c(CN2CCCC(C(=O)O)C2)cnn1C,test,13,1,1,32015
pos,POS-C021954,Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1,test,4,1,1,492365
pos,POS-C021957,Cc1c(CNC(=O)c2ccc(C(=O)O)o2)cnn1C,test,5,1,1,505570
pos,POS-C021959,Cc1c(CNc2cc(C(F)(F)F)nc(-c3cccnc3)n2)cnn1C,test,8,1,1,123317
pos,POS-C021960,Cc1c(CNc2ncnc3ccc(F)cc23)cnn1C,test,5,1,1,61342
pos,POS-C021963,Cc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)CN([C@H]1COCC[C@@H]1O)C2=O,test,8,1,1,365270
pos,POS-C021966,Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)N[C@@H](CC(C)C)C(=O)O)ccc12,test,8,1,1,387039
pos,POS-C021986,Cc1c(Cl)cccc1-c1ccc(CNCc2ccccn2)o1,test,5,1,1,205662
pos,POS-C021989,Cc1c(Cl)cccc1N1CCn2c1nc1c2c(=O)[nH]c(=O)n1C,test,7,1,1,87126
pos,POS-C021994,Cc1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nn1,test,8,1,1,83423
pos,POS-C022003,Cc1c(Cl)cncc1NC(=O)N1CCCN(C(=O)C(C)C)CC1,test,8,1,1,150177
pos,POS-C022005,Cc1c(Cl)cnn1CC(=O)O,test,5,1,1,430079
pos,POS-C022019,Cc1c(N2CCC3(CCO3)CC2)nn2c(C(F)(F)F)nnc2c1C,test,8,1,1,458671
pos,POS-C022021,Cc1c(N2[C@@H]3CC[C@H]2CC(C)(O)C3)ccc(C#N)c1Cl,test,8,1,1,136659
pos,POS-C022030,Cc1c(NC(=O)CCC2CCCC2)c(=O)n(-c2ccccc2)n1C,test,5,1,1,266972
pos,POS-C022035,Cc1c(NC(=O)N2CC(=O)N(C)C(C)C2)noc1-c1ccccc1F,test,5,1,1,175008
pos,POS-C022048,Cc1c(NC(=O)c2cc(C#N)cc(N(C)C)c2)n[nH]c1C1CC1,test,8,1,1,176781
pos,POS-C022056,Cc1c(NC(=O)c2cc3cc(Br)ccc3oc2=O)c(=O)n(-c2ccccc2)n1C,test,5,1,1,485539
pos,POS-C022061,Cc1c(NC(=O)c2cccc(Cl)c2)cccc1NC(=O)C1CC1,test,8,1,1,528468
pos,POS-C022079,Cc1c(O)cc(CC(O)C(C)C(O)C(C)C)oc1=O,test,5,1,1,78547
pos,POS-C022081,Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C,test,8,1,1,411602
pos,POS-C022086,Cc1c(OCC(=O)NCc2ccccc2F)c(=O)ccn1C,test,8,1,1,130550
pos,POS-C022089,Cc1c(OCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCC3,test,5,1,1,384178
pos,POS-C022092,Cc1c(OCC(F)(F)F)ccnc1C[S+]([O-])c1nc2ccccc2[nH]1,test,8,1,1,120496
pos,POS-C022096,Cc1c(S(=O)(=O)N2CCN(CC(C)(C)O)CC2)c2ccccc2n1C,test,8,1,1,236139
pos,POS-C022098,Cc1c(S(=O)(=O)N2CCc3sccc3C2C(=O)O)cnn1C,test,5,1,1,507572
pos,POS-C022101,Cc1c(S(=O)(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)cnn1C,test,5,1,1,69525
pos,POS-C022107,Cc1c([C@H]2OCC[C@@H]2NC(=O)c2cc(N3CCNC(=O)C3)ccn2)cnn1C,test,5,1,1,266050
pos,POS-C022116,Cc1c[nH]c(=O)n1-c1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1,test,8,1,1,323430
pos,POS-C022122,Cc1c[nH]cc(C(=O)O)c1=O,test,8,1,1,433475
pos,POS-C022129,Cc1cc(-c2cc(C)c(NCCCS(=O)(=O)O)c(C)c2)cc(C)c1N,test,5,1,1,268491
pos,POS-C022131,Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12,test,5,1,1,412326
pos,POS-C022146,Cc1cc(-c2cccnc2)c(C#N)c(SCc2cccc(F)c2)n1,test,8,1,1,477687
pos,POS-C022156,Cc1cc(-c2ccncc2)nn1CCNC(=O)c1cccc(C#N)c1,test,8,1,1,243952
pos,POS-C022170,Cc1cc(-c2ncc(-c3cccnc3)cc2/C=C/c2ccccc2)cnc1-c1cccnc1,test,5,1,1,497682
pos,POS-C022178,Cc1cc(-c2nn3c(CCc4ccccc4)nnc3s2)no1,test,5,1,1,86279
pos,POS-C022183,Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1,test,8,1,1,82194
pos,POS-C022185,Cc1cc(-c2nnc(NC(=O)c3ccc(F)cc3)o2)n(C)n1,test,5,1,1,57927
pos,POS-C022189,Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1,test,8,1,1,181817
pos,POS-C022205,Cc1cc(/C=C(\C#N)C(=O)Nc2cccc(Br)c2)c(C)n1-c1ccc(C(=O)O)cc1,test,5,1,1,347986
pos,POS-C022207,Cc1cc(/C=C2\CC/C(=C\c3cc(C)c(O)c(C)c3)C2=O)cc(C)c1O,test,5,1,1,354187
pos,POS-C022209,Cc1cc(/C=N/NC(=O)c2ccncc2)c(C)n1-c1sc2c(c1C#N)CCCC2,test,8,1,1,333087
pos,POS-C022221,Cc1cc(=O)[nH]cc1C(=O)N1CCCC(c2ccc(F)cc2)CC1,test,8,1,1,255241
pos,POS-C022233,Cc1cc(=O)c(OCC(=O)NCCNc2ncccn2)co1,test,8,1,1,510198
pos,POS-C022239,Cc1cc(=O)c(OCc2ccccc2F)cn1CC(=O)NC(C)C,test,8,1,1,474699
pos,POS-C022242,Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C(C)(C)OC1OC(CO)C(O)C(O)C1O)C3,test,7,1,1,322403
pos,POS-C022246,Cc1cc(=O)c2c(O)cc(O)cc2o1,test,5,1,1,8679
pos,POS-C022249,Cc1cc(=O)c2c(O)cc(O[C@@H]3O[C@H](COC(=O)C4=CC[C@H](C(C)(C)O)CC4)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,test,8,1,1,496154
pos,POS-C022255,Cc1cc(=O)n(CC(=O)N2CCC(COc3ccc4nc(C(C)(C)C)cn4n3)CC2)cn1,test,5,1,1,547928
pos,POS-C022262,Cc1cc(=O)n(CC(=O)NCc2cccnc2-c2cccs2)cn1,test,8,1,1,522786
pos,POS-C022268,Cc1cc(=O)n(Cc2ccc(Cl)cc2Cl)c2ccccc12,test,5,1,1,465561
pos,POS-C022273,Cc1cc(=O)n2nc(CN3CCc4sccc4C3)sc2n1,test,5,1,1,62124
pos,POS-C022274,Cc1cc(=O)n2ncnc2n1CC(=O)N/N=C/c1cccs1,test,10,1,1,38951
pos,POS-C022279,Cc1cc(=O)nc(N2CCC(NC(=O)Cc3cccs3)CC2)[nH]1,test,8,1,1,143523
pos,POS-C022283,Cc1cc(=O)nc(SCC(=O)Nc2ccccc2C#N)[nH]1,test,5,1,1,509172
pos,POS-C022314,Cc1cc(Br)cc(C)c1S(=O)(=O)N1CCCC(n2cncn2)C1,test,5,1,1,101833
pos,POS-C022317,Cc1cc(Br)ccc1NC(=O)Nc1c[nH]c2ccccc12,test,5,1,1,119736
pos,POS-C022324,Cc1cc(C#N)nc(N2CCCC2c2cccnc2)n1,test,8,1,1,91202
pos,POS-C022352,Cc1cc(C(=O)N2CCC(O)(c3ccc(F)cc3)C2)c2ccccc2n1,test,3,1,1,541441
pos,POS-C022356,Cc1cc(C(=O)N2CCC(S(N)(=O)=O)C2)c2[nH]ncc2c1,test,5,1,1,46064
pos,POS-C022357,Cc1cc(C(=O)N2CCC(c3nc(-c4ccccc4)n[nH]3)CC2)c(C)[nH]1,test,5,1,1,290145
pos,POS-C022379,Cc1cc(C(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)nc(C2CC2)n1,test,7,1,1,386320
pos,POS-C022388,Cc1cc(C(=O)N2CCN(c3nc4c(S(C)(=O)=O)cccc4s3)CC2)c(C)o1,test,8,1,1,479752
pos,POS-C022404,Cc1cc(C(=O)N2CCc3cc(F)cc(C)c3C2)c2c(C)[nH]nc2n1,test,7,1,1,248836
pos,POS-C022410,Cc1cc(C(=O)NC(C(=O)O)c2cc(F)ccc2F)c(C)[nH]1,test,5,1,1,87254
pos,POS-C022420,Cc1cc(C(=O)NC2(C)CCC2)c(C)n1-c1nccs1,test,8,1,1,103522
pos,POS-C022429,Cc1cc(C(=O)NC2CCC(C(F)(F)F)CC2)co1,test,8,1,1,45238
pos,POS-C022434,Cc1cc(C(=O)NC2CN(c3ncnc4ccsc34)C2)n(C)n1,test,8,1,1,94595
pos,POS-C022445,Cc1cc(C(=O)NCC2(C(=O)O)CCOCC2)c(C)o1,test,5,1,1,510922
pos,POS-C022448,Cc1cc(C(=O)NCC2CCCOC2)nn1-c1ccc(F)cc1F,test,8,1,1,174261
pos,POS-C022453,Cc1cc(C(=O)NCCC(CCO)c2cccs2)c(C)o1,test,8,1,1,147262
pos,POS-C022460,Cc1cc(C(=O)NCCc2ccc(C(F)(F)F)cc2)nn1C,test,8,1,1,92517
pos,POS-C022463,Cc1cc(C(=O)NCCc2csc(-c3ccccc3)n2)n(C)n1,test,8,1,1,172793
pos,POS-C022478,Cc1cc(C(=O)NCc2ccnc(-c3ccsc3)c2)c(C)o1,test,6,1,1,164576
pos,POS-C022480,Cc1cc(C(=O)NCc2nc3ccccc3[nH]2)nc(C2CC2)n1,test,8,1,1,523314
pos,POS-C022491,Cc1cc(C(=O)Nc2cc(C)nn2-c2ccccc2)nc(C2CC2)n1,test,8,1,1,250119
pos,POS-C022502,Cc1cc(C(=O)Nc2ccc3c(c2)C(=O)NC3)nn1-c1ccc(F)cc1,test,8,1,1,240099
pos,POS-C022510,Cc1cc(C(=O)Nc2cccc3ncccc23)nc(C2CC2)n1,test,8,1,1,528054
pos,POS-C022512,Cc1cc(C(=O)Nc2cccnc2N(C)C)nn1C,test,8,1,1,47368
pos,POS-C022522,Cc1cc(C(=O)Nc2nc3c(s2)CN(C)CC3)on1,test,5,1,1,26969
pos,POS-C022530,Cc1cc(C(=O)O)c(C)n1-c1ccn(C)n1,test,5,1,1,14400
pos,POS-C022534,Cc1cc(C(=O)O)c(C)n1C,test,5,1,1,435452
pos,POS-C022545,Cc1cc(C(=O)O)c2[nH]ncc2c1,test,8,1,1,445477
pos,POS-C022581,Cc1cc(C(=O)O)sc1-c1cnn(C)c1,test,8,1,1,507
pos,POS-C022582,Cc1cc(C(=O)O)sc1CN1CCNCC1,test,8,1,1,17342
pos,POS-C022585,Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CC(=O)Nc2ccccc21,test,5,1,1,292530
pos,POS-C022586,Cc1cc(C(C)(C)C)cc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2)c1C,test,5,1,1,359227
pos,POS-C022587,Cc1cc(C(C)C)nc(N2CCC(CC(=O)O)CC2)n1,test,7,1,1,112336
pos,POS-C022589,Cc1cc(C(C)Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1,test,5,1,1,318239
pos,POS-C022591,Cc1cc(C(F)(F)F)c2cc(C(=O)O)oc2n1,test,5,1,1,6526
pos,POS-C022598,Cc1cc(C(F)(F)F)nc(N2CCC(c3ncc[nH]3)CC2)n1,test,4,1,1,65843
pos,POS-C022607,Cc1cc(C(F)(F)F)nn1CC(=O)N(C)C1CCCCC1,test,8,1,1,75162
pos,POS-C022610,Cc1cc(C(F)(F)F)nn1CC(=O)O,test,5,1,1,433193
pos,POS-C022611,Cc1cc(C(F)(F)F)nn1CC(C)C(=O)O,test,8,1,1,439973
pos,POS-C022632,Cc1cc(C)c(-c2cc(NC(=O)C3CCOC3)n[nH]2)cc1C,test,8,1,1,182961
pos,POS-C022634,Cc1cc(C)c(-c2n[nH]c(C)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1,test,12,1,1,365656
pos,POS-C022638,Cc1cc(C)c(/C=C2\C(=O)Nc3ccccc32)[nH]1,test,5,1,1,87867
pos,POS-C022640,Cc1cc(C)c(/C=N/NC(=O)c2cccc(Cl)c2)c(C)c1,test,5,1,1,467396
pos,POS-C022646,Cc1cc(C)c(C#N)c(N2CCOC(C(=O)N3CCCCC3)C2)n1,test,8,1,1,476634
pos,POS-C022652,Cc1cc(C)c(C(=O)Cn2cccc(-c3nc(C4CC4)no3)c2=O)cc1C,test,5,1,1,311227
pos,POS-C022654,Cc1cc(C)c(C(=O)N2CC(S(=O)(=O)c3nncn3C)C2)c(C)c1,test,10,1,1,143984
pos,POS-C022661,Cc1cc(C)c(C(=O)N2CCCC[C@@H]2C(=O)O)o1,test,8,1,1,47810
pos,POS-C022672,Cc1cc(C)c(C(=O)O)c(OC2CCC2)n1,test,8,1,1,28312
pos,POS-C022675,Cc1cc(C)c(C)c(S(=O)(=O)N2CCC(n3ccnn3)C2)c1C,test,8,1,1,149281
pos,POS-C022684,Cc1cc(C)c(C)c(S(=O)(=O)NCCCn2ccnc2)c1C,test,8,1,1,150557
pos,POS-C022691,Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc3ncsc3c2)c1C,test,8,1,1,523812
pos,POS-C022694,Cc1cc(C)c(C)c(S(=O)(=O)Nc2cnn(C3CCOC3)c2)c1C,test,5,1,1,190429
pos,POS-C022698,Cc1cc(C)c(CNC(=O)C2CCN(c3cnc(N4CCSCC4)nc3)CC2)c(C)c1,test,5,1,1,371918
pos,POS-C022702,Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1,test,15,1,1,409167
pos,POS-C022706,Cc1cc(C)c(CNc2ncnc3c2CN(C)CC3)c(=O)[nH]1,test,8,1,1,146283
pos,POS-C022709,Cc1cc(C)c(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)c(C)c1,test,5,1,1,288728
pos,POS-C022712,Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1,test,8,1,1,191628
pos,POS-C022713,Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,test,16,1,1,536861
pos,POS-C022714,Cc1cc(C)c(NC(=O)C2CCN(S(=O)(=O)c3c(C)nn(-c4ccccc4)c3C)CC2)c(C)c1,test,5,1,1,388224
pos,POS-C022718,Cc1cc(C)c(NC(=O)CN2CCN(c3cccnn3)CC2)c(C)c1,test,8,1,1,267501
pos,POS-C022719,Cc1cc(C)c(NC(=O)CN2CCN(c3ccnc4ccccc34)CC2)c(C)c1,test,8,1,1,368840
pos,POS-C022736,Cc1cc(C)c(NC(=O)c2ccc(Br)o2)c(C)c1,test,8,1,1,60158
pos,POS-C022737,Cc1cc(C)c(NC(=O)c2cnn(-c3ccccn3)c2C)c(C)c1,test,8,1,1,253736
pos,POS-C022745,Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)NC2CC2)c(C)c1,test,5,1,1,110484
pos,POS-C022752,Cc1cc(C)c(S(=O)(=O)N2Cc3cncnc3C2)c(C)c1,test,5,1,1,96478
pos,POS-C022767,Cc1cc(C)c2[nH]cc(C(=O)O)c(=O)c2c1,test,5,1,1,23223
pos,POS-C022768,Cc1cc(C)c2c(-n3cccc3)c(C(=O)O)sc2n1,test,15,1,1,58039
pos,POS-C022780,Cc1cc(C)c2c(N3CCOCC3)nc(C(=O)NCCCN3CCCCC3)nc2n1,test,8,1,1,491263
pos,POS-C022787,Cc1cc(C)c2c(c1)[C@@H](N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2CC1CCC(C(=O)O)CC1,test,5,1,1,409070
pos,POS-C022790,Cc1cc(C)c2c(n1)sc1c(=O)n(-c3cccc(C(F)(F)F)c3)nnc12,test,5,1,1,156113
pos,POS-C022803,Cc1cc(C)c2ccc(NC3CCN(C4CCOCC4)C3)nc2n1,test,6,1,1,268860
pos,POS-C022805,Cc1cc(C)c2nc(C)cc(C(=O)N3CCN(c4ccccn4)CC3)c2c1,test,8,1,1,490448
pos,POS-C022808,Cc1cc(C)c2nc(N(CCn3cccn3)C(=O)C3CC3)sc2c1,test,8,1,1,219608
pos,POS-C022814,Cc1cc(C)c2oc(-c3cc(NC(=O)c4ccco4)ccc3O)nc2c1,test,6,1,1,275526
pos,POS-C022820,Cc1cc(C)c2sc(NC(=O)COc3ccccc3)nc2n1,test,5,1,1,124127
pos,POS-C022823,Cc1cc(C)cc(-c2cc3ncnc(-n4ncc(C#N)c4N)c3s2)c1,test,10,1,2,201029
pos,POS-C022824,Cc1cc(C)cc(-c2nc3n(n2)N=C(c2ccc(Cl)cc2)CS3)c1,test,3,1,1,201563
pos,POS-C022828,Cc1cc(C)cc(-c2nnc3sc(Cc4ccc(F)cc4)nn23)c1,test,8,1,1,201940
pos,POS-C022832,Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1,test,5,1,1,370158
pos,POS-C022834,Cc1cc(C)cc(C(=O)N2CCCC(C(=O)NCc3cccc(C4(C)NC(=O)NC4=O)c3)C2)c1,test,8,1,1,387278
pos,POS-C022838,Cc1cc(C)cc(C(=O)NC2CCN(Cc3ccccc3)CC2)c1,test,8,1,1,321581
pos,POS-C022843,Cc1cc(C)cc(C(=O)NCCc2nc3cccnc3n2C(C)C)c1,test,9,1,1,539936
pos,POS-C022848,Cc1cc(C)cc(C(=O)Nc2ccccc2-c2ncn[nH]2)c1,test,8,1,1,165042
pos,POS-C022872,Cc1cc(C)cc(NC(=O)CSc2c[nH]c3ccccc23)c1,test,8,1,1,211181
pos,POS-C022877,Cc1cc(C)cc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1,test,8,1,1,203573
pos,POS-C022887,Cc1cc(C)cc(NC(=O)c2cccn2Cc2noc(C)n2)c1,test,5,1,1,172296
pos,POS-C022905,Cc1cc(C)cc(OCC(=O)N2CCC(c3nnc(N)o3)CC2)c1,test,7,1,1,188541
pos,POS-C022908,Cc1cc(C)cc(OCC(=O)NCCOc2ccc(F)cc2)c1,test,7,1,1,474344
pos,POS-C022921,Cc1cc(C)cc(Oc2ccc(CNC(=O)[C@H](C)N)cc2C)c1,test,5,1,1,263911
pos,POS-C022931,Cc1cc(C)n(-c2cc(N3CCN(CC(=O)N4CCC(C)CC4)CC3)ncn2)n1,test,8,1,1,326545
pos,POS-C022949,Cc1cc(C)n(-c2ccc(C(=O)N3CCC(N4CCNC4=O)CC3)cn2)n1,test,8,1,1,266017
pos,POS-C022952,Cc1cc(C)n(-c2ccc(C(=O)NCc3ccc(C(C)C)cc3)cn2)n1,test,6,1,1,318215
pos,POS-C022957,Cc1cc(C)n(-c2ccc(C(=O)O)cc2F)n1,test,8,1,1,449098
pos,POS-C022966,Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(C)C3)cc2F)n1,test,5,1,1,182707
pos,POS-C022967,Cc1cc(C)n(-c2ccc(NC(=O)N3CCSCC3)cc2F)n1,test,8,1,1,137548
pos,POS-C022975,Cc1cc(C)n(-c2cccc(NC(=O)c3nccnc3N)c2)n1,test,7,1,1,128856
pos,POS-C022977,Cc1cc(C)n(-c2ccnc(N3CCC(C(=O)N4CCC5(CC4)OCCO5)CC3)n2)n1,test,8,1,1,345352
pos,POS-C022981,Cc1cc(C)n(-c2ccnc(NCc3ccc(Br)cc3)n2)n1,test,5,1,1,125347
pos,POS-C022994,Cc1cc(C)n(-c2nc3c(c(=O)n2CC(=O)N2CCOCC2)CCCC3)n1,test,8,1,1,267737
pos,POS-C023001,Cc1cc(C)n(-c2ncnc3sc(C)c(-c4ccccc4)c23)n1,test,6,1,1,204966
pos,POS-C023002,Cc1cc(C)n(-c2ncnc3scc(-c4cccs4)c23)n1,test,7,1,1,84409
pos,POS-C023022,Cc1cc(C)n(C(CNC(=O)c2cn(C)nn2)c2cccs2)n1,test,8,1,1,101402
pos,POS-C023026,Cc1cc(C)n(CC(=O)N/N=C/c2cccc(Br)c2)n1,test,5,1,1,62727
pos,POS-C023043,Cc1cc(C)n(CCC(=O)NCc2cccnc2Oc2ccccc2)n1,test,8,1,1,287651
pos,POS-C023051,Cc1cc(C)n(CCNC(=O)C(C)n2nc3c(cc2=O)CCC3)n1,test,6,1,1,191304
pos,POS-C023054,Cc1cc(C)n(CCNC(=O)c2cc(-c3ccco3)on2)n1,test,8,1,1,457552
pos,POS-C023066,Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1,test,8,1,1,13422
pos,POS-C023077,Cc1cc(C)n(N=Cc2ccc3ccccc3c2)c(=O)c1C#N,test,5,1,1,240164
pos,POS-C023079,Cc1cc(C)n(S(=O)(=O)c2cc(Cl)ccc2Cl)n1,test,8,1,1,10137
pos,POS-C023083,Cc1cc(C)n2ccc(C(=O)O)c2n1,test,6,1,1,355
pos,POS-C023094,Cc1cc(C)n2nc(CC(=O)N3CCCC3c3ccccc3C)nc2n1,test,7,1,1,290190
pos,POS-C023107,Cc1cc(C)nc(-c2noc(C3CCCOCC3)n2)c1,test,8,1,1,102624
pos,POS-C023108,Cc1cc(C)nc(-n2nc(C(C)(C)C)cc2OCC(=O)N2CCN(c3ccccc3)CC2)n1,test,8,1,1,381219
pos,POS-C023139,Cc1cc(C)nc(N2CCN(c3nsc4ccccc34)CC2)n1,test,8,1,1,177727
pos,POS-C023165,Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5sccn45)cs3)cc2)n1,test,8,1,1,307553
pos,POS-C023167,Cc1cc(C)nc(Nc2ccc(C(=O)N[C@H](CO)Cc3ccccc3)cc2)n1,test,4,1,1,338032
pos,POS-C023169,Cc1cc(C)nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1,test,7,1,1,188216
pos,POS-C023172,Cc1cc(C)nc(OC2CCC(NC(=O)CCc3c(C)noc3C)CC2)n1,test,5,1,1,299309
pos,POS-C023181,Cc1cc(C)nc(OC2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)n1,test,8,1,1,170825
pos,POS-C023196,Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3cccc(Cl)c3)n2C)n1,test,8,1,1,212766
pos,POS-C023198,Cc1cc(C2(C(=O)O)CC2)on1,test,5,1,1,438992
pos,POS-C023207,Cc1cc(C2CCCN2C(=O)C2CCCCCC2)on1,test,8,1,1,520961
pos,POS-C023223,Cc1cc(CC(=O)N2CCCC(c3ccc(F)cc3)CC2)no1,test,8,1,1,220538
pos,POS-C023225,Cc1cc(CC(=O)N[C@@H]2CC(Cn3cc(Cl)cn3)C[C@H]2O)n(C)n1,test,8,1,1,147827
pos,POS-C023228,Cc1cc(CC(=O)O)n(C)n1,test,8,1,1,557913
pos,POS-C023238,Cc1cc(CCNC(=O)[C@]23CCC[C@H]2NCC3)nn1C,test,8,1,1,113714
pos,POS-C023249,Cc1cc(CN2CCC(COc3nc(C)nc(C)c3F)CC2)on1,test,5,1,1,189731
pos,POS-C023257,Cc1cc(CN2Cc3ccccc3CC2C(=O)N2CCCC2)n[nH]1,test,8,1,1,264655
pos,POS-C023262,Cc1cc(CNC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)on1,test,8,1,1,513662
pos,POS-C023264,Cc1cc(CNC(=O)N2CCN(c3ccc(F)cc3Cl)CC2)n[nH]1,test,8,1,1,518599
pos,POS-C023268,Cc1cc(CNC(=O)Nc2ccc3c(c2)OCO3)nc(N(C)C)n1,test,5,1,1,140313
pos,POS-C023269,Cc1cc(CNC(=O)[C@@H]2C[C@H]2c2ccc(F)cc2)ncn1,test,5,1,1,462147
pos,POS-C023272,Cc1cc(CNC(=O)c2cc3ccccc3[nH]2)n[nH]1,test,7,1,1,61834
pos,POS-C023276,Cc1cc(CNC(C)COc2ccc(F)cc2)n[nH]1,test,8,1,1,71214
pos,POS-C023298,Cc1cc(Cl)cc2sc(NCCN3CCOCC3)nc12,test,8,1,1,70954
pos,POS-C023299,Cc1cc(Cl)ccc1-n1ncc2c(N3CCCCC3)ncnc21,test,6,1,1,170332
pos,POS-C023301,Cc1cc(Cl)ccc1C(=O)NCc1ccc(C(=O)O)o1,test,5,1,1,57533
pos,POS-C023306,Cc1cc(Cl)ccc1NC(=O)N1CCN(C2=CC3=NC(C)CN3C=N2)CC1,test,8,1,1,261391
pos,POS-C023313,Cc1cc(Cl)ccc1OCC(=O)NCCc1nc2ccccc2[nH]1,test,8,1,1,208913
pos,POS-C023315,Cc1cc(Cl)ccc1OCC(=O)Oc1cccc2ccccc12,test,5,1,1,532590
pos,POS-C023316,Cc1cc(Cl)ccc1OCCCC(=O)N1CCCc2ccccc21,test,8,1,1,286240
pos,POS-C023326,Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O,test,7,1,1,544541
pos,POS-C023337,Cc1cc(F)cc2[nH]c(C(=O)NC3(CCO)CC3)cc12,test,5,1,1,95693
pos,POS-C023348,Cc1cc(F)ccc1Cn1cc(C(C)(C)NS(C)(=O)=O)nn1,test,8,1,1,73316
pos,POS-C023363,Cc1cc(F)ccc1[C@H](C)n1cc(CC(O)c2ccccn2)nn1,test,8,1,1,213233
pos,POS-C023366,Cc1cc(F)cnc1C(=O)N1CCN(c2nsc3ccccc23)CC1,test,8,1,1,528696
pos,POS-C023370,Cc1cc(I)ccc1NC(=O)C1CC(O)CN1C(=O)Oc1ccccc1,test,5,1,1,248961
pos,POS-C023376,Cc1cc(N(C)C)nc(CNC(=O)c2cccc(Cl)c2)n1,test,8,1,1,95307
pos,POS-C023378,Cc1cc(N(C)C)nc(N2CCN(C(C)c3ccccc3)CC2)n1,test,8,1,1,270490
pos,POS-C023379,Cc1cc(N(C)C)nc(N2CCN(CC(=O)N3CCOCC3)CC2)n1,test,8,1,1,526954
pos,POS-C023381,Cc1cc(N(C)C)nc(N2CCN(c3ccc(Cl)cn3)CC2)n1,test,24,1,1,463460
pos,POS-C023408,Cc1cc(N2C(=O)c3ccccc3C2=O)ccc1C(=O)N1CC=CCC1,test,5,1,1,305406
pos,POS-C023409,Cc1cc(N2C3CCC2CC2(C3)CN(C)C(=O)C(C)O2)nc(C)n1,test,8,1,1,235228
pos,POS-C023417,Cc1cc(N2CC(Oc3ccnc(C(F)(F)F)c3)C2)n2nccc2n1,test,5,1,1,120575
pos,POS-C023424,Cc1cc(N2CC3CN(C(=O)CCC(F)(F)F)CC3C2)ncn1,test,5,1,1,102332
pos,POS-C023428,Cc1cc(N2CC3CN(S(=O)(=O)N4CCCC4)CC3C2)ncn1,test,6,1,1,515102
pos,POS-C023437,Cc1cc(N2CCC(CNC(=O)C3CCOC3)CC2)ccn1,test,6,1,1,194337
pos,POS-C023441,Cc1cc(N2CCC(CO)CC2)nc(-c2cccnc2)n1,test,6,1,1,143263
pos,POS-C023442,Cc1cc(N2CCC(COc3cc(-n4nc(C)cc4C)ncn3)CC2)n2nc(C)cc2n1,test,5,1,1,358070
pos,POS-C023447,Cc1cc(N2CCC(Cn3cnc4cc(F)ccc4c3=O)CC2)n2nc(C)cc2n1,test,7,1,1,545254
pos,POS-C023454,Cc1cc(N2CCC(NC(=O)C(C)Oc3ccccc3)CC2)n[nH]1,test,8,1,1,476582
pos,POS-C023461,Cc1cc(N2CCC(Oc3ncc(Cl)cn3)CC2)nc(C)n1,test,8,1,1,98527
pos,POS-C023479,Cc1cc(N2CCCCC2)nc(NCCNS(=O)(=O)N(C)C)n1,test,13,1,1,79922
pos,POS-C023485,Cc1cc(N2CCN(C(=O)c3ccc(N(C)C)cc3)CC2)nc2nncn12,test,8,1,1,263191
pos,POS-C023490,Cc1cc(N2CCN(C(=O)c3nccc4ccccc34)CC2)nc2nncn12,test,8,1,1,280747
pos,POS-C023491,Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)n1,test,7,1,1,322591
pos,POS-C023498,Cc1cc(N2CCN([C@@H]3CN[C@H](C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1,test,26,1,1,345420
pos,POS-C023500,Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1OC[C@@H]1CO[C@@](Cn2cncn2)(c2ccc(F)cc2F)C1,test,4,1,1,417699
pos,POS-C023524,Cc1cc(N2C[C@@H](C)N[C@@H](C)C2)ncc1-c1ccc(-c2nc(=O)c3ccn(C)c3[nH]2)cc1,test,8,1,1,379079
pos,POS-C023549,Cc1cc(NC(=O)CCCS(=O)(=O)c2ccccc2)n(C(C)C)n1,test,8,1,1,190479
pos,POS-C023550,Cc1cc(NC(=O)CCc2ccccc2)ccc1N1CCCCC1=O,test,7,1,1,317585
pos,POS-C023557,Cc1cc(NC(=O)CN2CCN(CC3(C)CCC3)CC2)no1,test,8,1,1,465166
pos,POS-C023562,Cc1cc(NC(=O)COC(=O)c2cccc(NC(=O)C(F)(F)F)c2)no1,test,8,1,1,83595
pos,POS-C023569,Cc1cc(NC(=O)CSc2nccn2-c2ccc(F)cc2)no1,test,8,1,1,85953
pos,POS-C023573,Cc1cc(NC(=O)CSc2nnc(Cc3ccccc3)o2)no1,test,8,1,1,88506
pos,POS-C023574,Cc1cc(NC(=O)CSc2nnc3c4ccccc4n(C(C)C)c3n2)no1,test,8,1,1,212022
pos,POS-C023582,Cc1cc(NC(=O)Cn2nc(C(F)(F)F)cc2C2CC2)no1,test,8,1,1,39957
pos,POS-C023591,Cc1cc(NC(=O)N2CCCC(c3ccnc(N)n3)C2)nn1-c1cccc(F)c1,test,8,1,1,286650
pos,POS-C023596,Cc1cc(NC(=O)N2CCOCC(C)C2)nn1-c1cccc(Cl)c1,test,7,1,1,525292
pos,POS-C023601,Cc1cc(NC(=O)NC2CC(C)(F)C2)ccc1-c1ccncc1,test,7,1,1,530116
pos,POS-C023603,Cc1cc(NC(=O)NC2CCN(c3ccccn3)CC2)on1,test,8,1,1,103765
pos,POS-C023605,Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1,test,11,1,1,379935
pos,POS-C023607,Cc1cc(NC(=O)N[C@H]2Cc3ccccc3[C@H]2C)c(N(C)C)nn1,test,8,1,1,228972
pos,POS-C023617,Cc1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)no1,test,5,1,1,280247
pos,POS-C023638,Cc1cc(NC(=O)c2cccc(NC(=O)/C=C/CN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1,test,5,1,1,402418
pos,POS-C023640,Cc1cc(NC(=O)c2ccccc2C(F)(F)F)ccc1N1CCCCC1=O,test,8,1,1,538003
pos,POS-C023655,Cc1cc(NC(=O)c2cscc2C)ccc1C(=O)O,test,8,1,1,59895
pos,POS-C023658,Cc1cc(NC(=O)c2ncnc3c2CCCC3)n(-c2ccccc2)n1,test,8,1,1,250095
pos,POS-C023664,Cc1cc(NC(CN2CCOCC2)c2ccccc2)ncn1,test,8,1,1,187432
pos,POS-C023669,Cc1cc(NC2CCN(C3CCOCC3)C2)nc(C2CC2)n1,test,6,1,1,195806
pos,POS-C023682,Cc1cc(NCCc2nnc(C)n2C)n2ncnc2n1,test,8,1,1,29939
pos,POS-C023688,Cc1cc(NCc2ccccc2)cc(=O)n1Cc1ccccc1,test,8,1,1,282130
pos,POS-C023696,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,test,8,1,1,1547
pos,POS-C023705,Cc1cc(Nc2cc(N3CCN(C)CC3)nc(/C=C/c3ccccc3)n2)n[nH]1,test,12,1,1,320796
pos,POS-C023719,Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,test,21,1,2,497537
pos,POS-C023722,Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1ccn2ncnc2c1,test,5,1,1,402170
pos,POS-C023730,Cc1cc(O)c2c(=O)c3c(O)cccc3c(=O)oc2c1,test,5,1,1,81676
pos,POS-C023746,Cc1cc(OC(C)C(=O)N/N=C/CC(C)c2ccccc2)ccc1Cl,test,5,1,1,288733
pos,POS-C023753,Cc1cc(OC2CCCN(C(=O)c3ccccc3SC(F)F)C2)nc(C)n1,test,8,1,1,255078
pos,POS-C023774,Cc1cc(OC2CCN(S(=O)(=O)c3ccccc3)CC2)nc(C)n1,test,8,1,1,183862
pos,POS-C023779,Cc1cc(OC2CN(C(=O)Cc3ccsc3)C2)n2ncnc2n1,test,5,1,1,91333
pos,POS-C023785,Cc1cc(OC2CN(C(=O)c3ccc(=O)n(C)n3)C2)cc(=O)n1C,test,8,1,1,136012
pos,POS-C023794,Cc1cc(OC2CN(S(=O)(=O)Cc3ccc(F)cc3)C2)ccn1,test,8,1,1,130558
pos,POS-C023796,Cc1cc(OC2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C2)ccn1,test,8,1,1,171782
pos,POS-C023798,Cc1cc(OC2CN(c3ncc(Br)cn3)C2)ccn1,test,8,1,1,39243
pos,POS-C023814,Cc1cc(OCC(=O)Nc2ccc3c(c2)CCC3)ccc1Cl,test,5,1,1,209065
pos,POS-C023818,Cc1cc(OCC(O)CSc2ccccn2)ccc1Cl,test,8,1,1,92394
pos,POS-C023826,Cc1cc(OCC2CCCN(c3cccnc3C#N)C2)ccn1,test,8,1,1,218416
pos,POS-C023830,Cc1cc(OCC2CCN(C(=O)c3ccccn3)CC2)ccn1,test,8,1,1,530578
pos,POS-C023831,Cc1cc(OCC2CCN(C3CCN(C4CC4)C3=O)CC2)ccn1,test,8,1,1,270179
pos,POS-C023833,Cc1cc(OCC2CCN(Cc3nc(C)no3)CC2)ccn1,test,5,1,1,149077
pos,POS-C023845,Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1,test,8,1,1,289480
pos,POS-C023857,Cc1cc(Oc2ccncc2)ccc1NC(=O)NCC12CCC(CO)(CC1)OC2,test,8,1,1,342195
pos,POS-C023858,Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(F)cn2)n1,test,8,1,1,117451
pos,POS-C023860,Cc1cc(Oc2ncccc2C(F)(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C,test,4,1,1,241259
pos,POS-C023883,Cc1cc(S(=O)(=O)NCc2nc(N(C)C)n[nH]2)ccc1Cl,test,8,1,1,28981
pos,POS-C023885,Cc1cc(S(=O)(=O)Nc2ccc(N3CCCC3=O)cc2)ccc1F,test,5,1,1,166910
pos,POS-C023886,Cc1cc(S(=O)(=O)Nc2cccc(C(=O)O)c2)c2ncccc2c1,test,8,1,1,465895
pos,POS-C023889,Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)ccc1C(=O)O,test,5,1,1,451571
pos,POS-C023891,Cc1cc(S(=O)(=O)Nc2nccs2)c(C)cc1Br,test,5,1,1,504082
pos,POS-C023905,Cc1cc(SCC(=O)c2ccc3c(c2)OCO3)nc2ccccc12,test,8,1,1,240710
pos,POS-C023907,Cc1cc(SCc2ccc(Cl)cc2Cl)n2ncnc2n1,test,5,1,1,35816
pos,POS-C023916,Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(Cl)cc3)nc2n1,test,5,1,1,530032
pos,POS-C023924,Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cccnc1,test,5,1,1,240380
pos,POS-C023932,Cc1cc2c(=O)n(NC(=O)c3nn(C)cc3Br)c(C)nc2s1,test,5,1,1,506919
pos,POS-C023938,Cc1cc2c(N3CC4CN(c5cc(=O)n(C)c(=O)[nH]5)CC4C3)nccn2n1,test,8,1,1,530739
pos,POS-C023957,Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccco3)c1)C2,test,5,1,1,544955
pos,POS-C023958,Cc1cc2c(cc1C)N(CC(=O)NC(C)(C)C)C(=O)C1CCCC1=N2,test,5,1,1,297930
pos,POS-C023962,Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,test,5,1,1,201422
pos,POS-C023964,Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2,test,16,1,1,541400
pos,POS-C023967,Cc1cc2c(cc1NC(=O)C(C)(C)Oc1ccc(Cl)cc1)N(C)S(=O)(=O)N2C,test,3,1,1,258099
pos,POS-C023974,Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)N1CCc3ccccc31)OCC(=O)N2,test,5,1,1,336429
pos,POS-C023991,Cc1cc2ccc(C(=O)NCc3cccc(N4CCOCC4)n3)cn2c1,test,8,1,1,287619
pos,POS-C023993,Cc1cc2ccccc2n1CC(=O)N1CCC(C(=O)O)(C(F)(F)F)C1,test,5,1,1,166603
pos,POS-C023996,Cc1cc2ccccc2n1CCNC(=O)CN1CCN(c2ccc3c(c2)OCCO3)C1=O,test,5,1,1,367419
pos,POS-C023997,Cc1cc2ccccc2n1Cc1nnc(-c2ccccc2)s1,test,8,1,1,202236
pos,POS-C024002,Cc1cc2n(n1)C(c1ccc3c(c1)OCO3)Nc1ccccc1-2,test,8,1,1,527589
pos,POS-C024003,Cc1cc2n(n1)CCC(=O)N2CC(=O)O,test,8,1,1,440186
pos,POS-C024004,Cc1cc2n(n1)SC(Nc1cc(Cl)ccc1Cl)N2,test,10,1,2,10178
pos,POS-C024018,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,5,1,1,395179
pos,POS-C024020,Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3,test,11,1,2,479440
pos,POS-C024023,Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C,test,5,1,1,461543
pos,POS-C024028,Cc1cc2ncc(C(=O)O)c(C)n2n1,test,8,1,1,446330
pos,POS-C024029,Cc1cc2ncc(CCCNC(=O)Cn3ccc4ccccc43)cn2n1,test,5,1,1,285326
pos,POS-C024039,Cc1cc2nccnc2cc1C(=O)O,test,6,1,1,8179
pos,POS-C024041,Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C,test,16,1,2,466897
pos,POS-C024042,Cc1cc2ncn(S(=O)(=O)N3CCC(C)CC3)c2cc1C,test,8,1,1,108467
pos,POS-C024045,Cc1cc2ncnc(N3CC4CN(Cc5ccccc5)CC4C3)c2[nH]1,test,7,1,1,290122
pos,POS-C024047,Cc1cc2nn(-c3ccc(F)cc3)nc2c(Br)c1N,test,5,1,1,35630
pos,POS-C024052,Cc1cc2nnc(SCc3ccc4c(c3)OCO4)n2c2ccccc12,test,8,1,1,477902
pos,POS-C024054,Cc1cc2oc(=O)c(C)c(C)c2c2c1C(=O)CC(c1ccc3c(c1)OCO3)O2,test,5,1,1,329746
pos,POS-C024078,Cc1ccc(-c2cc(C(=O)N/N=C/c3c[nH]c4ccccc34)n[nH]2)s1,test,8,1,1,202551
pos,POS-C024103,Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)n4c(C)nc5ccccc54)c3n2)cc1,test,8,1,1,347807
pos,POS-C024104,Cc1ccc(-c2cc(CC#N)n(-c3ccc(Cl)cc3)n2)cc1,test,5,1,1,199764
pos,POS-C024106,Cc1ccc(-c2cc(CC(=O)NCCN3CCOCC3)no2)cc1,test,8,1,1,228515
pos,POS-C024108,Cc1ccc(-c2cc(CC(=O)Nc3ccc(Cl)cc3)no2)cc1,test,5,1,1,527486
pos,POS-C024110,Cc1ccc(-c2cc(COC(=O)COc3ccccc3C)no2)cc1,test,5,1,1,281054
pos,POS-C024126,Cc1ccc(-c2ccc(=O)n(Cc3ccccc3Cl)n2)c(C)c1,test,8,1,1,242689
pos,POS-C024128,Cc1ccc(-c2ccc(C(=O)N3CC(Cn4ccnn4)C3)cc2)cc1,test,8,1,1,282947
pos,POS-C024135,Cc1ccc(-c2ccc(N3CCCC(C(=O)NCCN(C)C4CCCCC4)C3)nn2)cc1,test,5,1,1,389450
pos,POS-C024146,Cc1ccc(-c2ccccc2)cc1NCc1ccc(=O)[nH]c1,test,5,1,1,245942
pos,POS-C024153,Cc1ccc(-c2csc(Cn3nc(CC4OCCCO4)c4ccccc4c3=O)n2)cc1,test,24,1,1,364645
pos,POS-C024154,Cc1ccc(-c2csc(NC(=O)C3CCCCC3C(=O)O)n2)cc1,test,8,1,1,217800
pos,POS-C024163,Cc1ccc(-c2csc3ncn(CC(=O)OC4CCCCC4)c(=O)c23)cc1C,test,8,1,1,337644
pos,POS-C024175,Cc1ccc(-c2nc(C)c3c(n2)N(Cc2ccccn2)C(=O)CC3)cc1,test,5,1,1,308967
pos,POS-C024189,Cc1ccc(-c2nc3cc(NC(=O)c4ncn[nH]4)ccc3o2)c(Cl)c1,test,5,1,1,156544
pos,POS-C024194,Cc1ccc(-c2nc3n(C)c4ccccc4n3c2CCC(N)=O)cc1,test,6,1,1,282939
pos,POS-C024200,Cc1ccc(-c2ncc(OC[C@@H]3CCNC3)cc2-c2ccc(C#N)cc2)cc1,test,5,1,1,364594
pos,POS-C024202,Cc1ccc(-c2ncccc2NC(=O)N2CCCC2CO)s1,test,8,1,1,137918
pos,POS-C024211,Cc1ccc(-c2nnc(-c3ccc(C(F)(F)F)cc3)o2)cc1,test,8,1,1,116448
pos,POS-C024236,Cc1ccc(-c2noc(-c3ccccc3NC(=O)C(F)(F)F)n2)cn1,test,5,1,1,116527
pos,POS-C024237,Cc1ccc(-c2noc(C(=O)N3CCCC3)n2)cc1S(=O)(=O)N1CCN(c2ccccn2)CC1,test,8,1,1,356439
pos,POS-C024245,Cc1ccc(-c2noc(CS(=O)(=O)c3ccc(F)cc3)n2)cc1,test,5,1,1,119168
pos,POS-C024253,Cc1ccc(-n2[nH]c(C(=O)N3CCC(c4nc(C)no4)CC3)cc2=O)cc1,test,8,1,1,257340
pos,POS-C024255,Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(-c5nn[nH]n5)c4)c3O)c2=O)cc1C,test,8,1,1,374742
pos,POS-C024257,Cc1ccc(-n2[nH]c3c(cnc4ccc(C(=O)NC5CCCCC5)cc43)c2=O)cc1,test,5,1,1,493722
pos,POS-C024258,Cc1ccc(-n2c(-c3ccc(O)cc3O)n[nH]c2=O)cc1,test,15,1,1,86093
pos,POS-C024279,Cc1ccc(-n2cc(O)c(C(=O)O)n2)cc1,test,5,1,1,10684
pos,POS-C024289,Cc1ccc(-n2cnc(C(=O)Nc3ccc4ccccc4c3)n2)cc1,test,5,1,1,275663
pos,POS-C024293,Cc1ccc(-n2cnnc2)c(C(=O)N2CCN(C3CC3)C(=O)C2)c1,test,8,1,1,177207
pos,POS-C024299,Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,test,5,1,1,409120
pos,POS-C024309,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2Br)C[S+]([O-])C3)cc1,test,5,1,1,240801
pos,POS-C024310,Cc1ccc(-n2nc3c(c2NC(=O)c2ccccc2S(=O)(=O)C(F)F)CSC3)cc1,test,5,1,1,276300
pos,POS-C024314,Cc1ccc(-n2ncc3c(=O)n(-c4ccc(CN5CCCC5)cc4)c(C)nc32)cc1,test,8,1,1,366594
pos,POS-C024329,Cc1ccc(-n2nnc(CC(=O)N3CCCC3C(C)(C)O)c2C)cc1,test,8,1,1,269064
pos,POS-C024332,Cc1ccc(-n2nnnc2-c2cn[nH]c2-c2ccc(F)cc2)cc1,test,5,1,1,157942
pos,POS-C024338,Cc1ccc(-n2nnnc2C(C#N)C(=O)c2cccc(Cl)c2)cc1,test,5,1,1,156534
pos,POS-C024347,Cc1ccc(-n2nnnc2CS(=O)(=O)c2ccccc2)cc1,test,8,1,1,88387
pos,POS-C024354,Cc1ccc(/C(=C\CN2CCCC2)c2cccc(/C=C/C(=O)O)n2)cc1,test,15,1,1,337442
pos,POS-C024357,Cc1ccc(/C=C2\CNC/C(=C\c3ccc(C)cc3)C2=O)cc1,test,8,1,1,541868
pos,POS-C024367,Cc1ccc(=O)n(-c2ccccc2)c1,test,13,1,1,22939
pos,POS-C024369,Cc1ccc(=O)n(C(C)C(=O)NCCOc2ccc(F)cc2)n1,test,8,1,1,517732
pos,POS-C024380,Cc1ccc(=O)n(CC2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C2)n1,test,5,1,1,176509
pos,POS-C024388,Cc1ccc(Br)cc1C(=O)N1CCCC1c1nncn1C,test,5,1,1,458108
pos,POS-C024391,Cc1ccc(C#N)c(N2CCC(COc3ncccn3)CC2)n1,test,3,1,1,176951
pos,POS-C024395,Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1,test,13,1,2,515745
pos,POS-C024402,Cc1ccc(C(=O)CCC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1,test,5,1,1,298977
pos,POS-C024415,Cc1ccc(C(=O)CSc2nccn(-c3cccc4ccccc34)c2=O)cc1,test,5,1,1,348172
pos,POS-C024418,Cc1ccc(C(=O)Cn2cnc3c(cnn3C3CCS(=O)(=O)C3)c2=O)c(C)c1,test,5,1,1,254255
pos,POS-C024425,Cc1ccc(C(=O)N2CC(CC(=O)O)c3ccccc32)o1,test,5,1,1,125216
pos,POS-C024426,Cc1ccc(C(=O)N2CC(Oc3cc(C)nc4ncnn34)C2)c(C)c1,test,5,1,1,215149
pos,POS-C024430,Cc1ccc(C(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)cc1,test,8,1,1,270133
pos,POS-C024431,Cc1ccc(C(=O)N2CCC(C)(C(=O)O)C2)c(F)c1,test,8,1,1,66236
pos,POS-C024455,Cc1ccc(C(=O)N2CCCCC2c2nc(-c3cccnc3)no2)cn1,test,8,1,1,250282
pos,POS-C024456,Cc1ccc(C(=O)N2CCCCC2c2nc3ccccc3o2)nc1,test,8,1,1,249062
pos,POS-C024457,Cc1ccc(C(=O)N2CCCCCC2)cc1I,test,8,1,1,71421
pos,POS-C024460,Cc1ccc(C(=O)N2CCCn3nc(-c4ccc(F)cc4)cc3C2)cc1N1CCCC1=O,test,8,1,1,550313
pos,POS-C024461,Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,test,16,1,1,470314
pos,POS-C024466,Cc1ccc(C(=O)N2CCN(c3ccc(C4CC4)nn3)CC2)c(C)c1,test,8,1,1,539945
pos,POS-C024489,Cc1ccc(C(=O)NCC(=O)O)cc1,test,5,1,1,2014
pos,POS-C024493,Cc1ccc(C(=O)NCC(O)c2cc(-c3ccco3)cs2)c(C)c1,test,5,1,1,250783
pos,POS-C024497,Cc1ccc(C(=O)NCC2(O)CCCCCC2)o1,test,5,1,1,77530
pos,POS-C024498,Cc1ccc(C(=O)NCC2CC2)cc1NC(=O)c1cnn2c1CCCC2,test,8,1,1,293082
pos,POS-C024507,Cc1ccc(C(=O)NCCCNc2cc(=O)oc3ccccc23)cn1,test,8,1,1,533697
pos,POS-C024515,Cc1ccc(C(=O)NCCc2sc(-c3ccccc3)nc2C)cc1,test,8,1,1,282742
pos,POS-C024524,Cc1ccc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)cn1,test,8,1,1,516828
pos,POS-C024539,Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1,test,8,1,1,553315
pos,POS-C024546,Cc1ccc(C(=O)Nc2cccn3nc(C(C)C)nc23)cc1C,test,8,1,1,218408
pos,POS-C024548,Cc1ccc(C(=O)Nc2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1,test,7,1,1,380919
pos,POS-C024550,Cc1ccc(C(=O)Nc2ncc(Cc3ccccc3)s2)cc1,test,8,1,1,527976
pos,POS-C024553,Cc1ccc(C(=O)Nc2noc3ccccc23)cc1,test,5,1,1,83961
pos,POS-C024559,Cc1ccc(C(=O)O)c2cccnc12,test,7,1,1,448847
pos,POS-C024563,Cc1ccc(C(=O)O)cc1NC(=O)NC(C)(C)C,test,8,1,1,48863
pos,POS-C024564,Cc1ccc(C(=O)O)cc1NC(=O)c1ccco1,test,8,1,1,506837
pos,POS-C024569,Cc1ccc(C(=O)OCC(=O)NCCc2ccccc2)s1,test,5,1,1,132630
pos,POS-C024572,Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1,test,8,1,1,371172
pos,POS-C024576,Cc1ccc(C(=O)c2cn(CC3CCC3)c3ccccc3c2=O)cc1,test,8,1,1,333103
pos,POS-C024585,Cc1ccc(C(C)C)c(OCC(=O)N2CCN(CCO)CC2)c1,test,5,1,1,236770
pos,POS-C024593,Cc1ccc(C(C)C)c(OCC(O)CNCc2ccco2)c1,test,8,1,1,477001
pos,POS-C024594,Cc1ccc(C(C)C)c(OCC(O)Cn2c(N3CCCC3)nc3c2c(=O)[nH]c(=O)n3C)c1,test,5,1,1,359836
pos,POS-C024601,Cc1ccc(C(C)C)cc1OCC(=O)N/N=C/c1ccc2c(c1)OCCO2,test,5,1,1,317762
pos,POS-C024602,Cc1ccc(C(C)N(C)C(=O)NCc2cc(-c3ccccc3)on2)cc1,test,5,1,1,487323
pos,POS-C024608,Cc1ccc(C(C)NC(=O)c2nn(C)c(C)c2Br)cc1,test,5,1,1,458584
pos,POS-C024617,Cc1ccc(C(CNc2ncnc3ncccc23)N(C)C)cc1,test,5,1,1,474786
pos,POS-C024620,Cc1ccc(C(N)=O)cc1N1C(=O)CN(CC(C)C)C1=O,test,5,1,1,103177
pos,POS-C024625,Cc1ccc(C(O)(C(=O)NNC2CCCCC2)c2ccc(C)cc2)cc1,test,5,1,1,546282
pos,POS-C024645,Cc1ccc(C)c(-n2ncc3c2ncn2nc(C4CCCCC4)nc32)c1,test,6,1,1,288021
pos,POS-C024648,Cc1ccc(C)c(C(=O)CSc2nnnn2-c2ccccc2)c1,test,8,1,1,165524
pos,POS-C024650,Cc1ccc(C)c(C(=O)N2CCC(c3cc4n(n3)CCCN(C)C4=O)CC2)c1,test,8,1,1,343332
pos,POS-C024652,Cc1ccc(C)c(C(=O)N2CCCC(COc3ccncc3)C2)c1,test,8,1,1,292431
pos,POS-C024653,Cc1ccc(C)c(C(=O)N2CCN(c3nc4cccnc4o3)CC2)c1,test,5,1,1,254014
pos,POS-C024663,Cc1ccc(C)c(C(C)NC(=O)Cc2ccc(Br)cc2)c1,test,10,1,2,215910
pos,POS-C024668,Cc1ccc(C)c(CN2CCC(Oc3ncc(F)cn3)CC2)c1,test,8,1,1,223792
pos,POS-C024669,Cc1ccc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)c1,test,8,1,1,195565
pos,POS-C024678,Cc1ccc(C)c(CSc2ccc3nnc(-c4cccnc4)n3n2)c1,test,5,1,1,533155
pos,POS-C024679,Cc1ccc(C)c(CSc2n[nH]c3nc(=O)c(C)c(C)n23)c1,test,5,1,1,518222
pos,POS-C024698,Cc1ccc(C)c(NC(=O)C2=Cc3ccc(C)cc3OC=C2)c1,test,8,1,1,482215
pos,POS-C024700,Cc1ccc(C)c(NC(=O)CC(NCCc2ccccc2)C(=O)O)c1,test,5,1,1,483916
pos,POS-C024701,Cc1ccc(C)c(NC(=O)CN(C2CCCCC2)S(C)(=O)=O)c1,test,8,1,1,471524
pos,POS-C024709,Cc1ccc(C)c(NC(=O)Cn2cnc3ccccc3c2=O)c1,test,5,1,1,206813
pos,POS-C024715,Cc1ccc(C)c(NS(=O)(=O)c2c[nH]c3ncccc23)c1,test,8,1,1,90664
pos,POS-C024717,Cc1ccc(C)c(Nc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3nccnc23)c1,test,8,1,1,386055
pos,POS-C024720,Cc1ccc(C)c(OC(C)C(=O)Nc2ccc(-c3csc4nc(C)cc(=O)n34)cc2)c1,test,8,1,1,364682
pos,POS-C024722,Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,test,5,1,1,542179
pos,POS-C024727,Cc1ccc(C)c(OCCNC2CCN(C(=O)c3ccncc3)CC2)c1,test,8,1,1,322860
pos,POS-C024730,Cc1ccc(C)c(Oc2ccc(CN3C(=O)CNC3=O)cn2)c1,test,8,1,1,167606
pos,POS-C024731,Cc1ccc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1,test,8,1,1,376624
pos,POS-C024738,Cc1ccc(C)c(S(=O)(=O)N2CCC(c3cccs3)C2)c1,test,5,1,1,463106
pos,POS-C024745,Cc1ccc(C)c(S(=O)(=O)NCC(=O)N2CCN(c3ccccc3)CC2)c1,test,9,1,1,295126
pos,POS-C024755,Cc1ccc(C)c2sc(N(C)CC(=O)NCc3cccnc3)nc12,test,8,1,1,219563
pos,POS-C024763,Cc1ccc(C)n1-c1c(C(=O)O)cnn1C,test,5,1,1,14377
pos,POS-C024765,Cc1ccc(C)n1-c1nc(CC(=O)O)cs1,test,8,1,1,13150
pos,POS-C024769,Cc1ccc(C)n1CC(=O)Nc1nc(-c2ccccn2)cs1,test,5,1,1,128609
pos,POS-C024783,Cc1ccc(C2C=C(c3ccc(Cl)cc3)Nc3nnnn32)cc1,test,5,1,1,158946
pos,POS-C024784,Cc1ccc(C2C=NN(c3ccc(Br)cc3)C2=O)cc1,test,10,1,1,515589
pos,POS-C024789,Cc1ccc(C2CC2C(=O)NNC(=S)NCc2ccccc2)cc1,test,8,1,1,256784
pos,POS-C024796,Cc1ccc(C2Nc3ccc(I)cc3C(=O)N2NC(=O)c2ccncc2)c(C)c1,test,8,1,1,330363
pos,POS-C024809,Cc1ccc(CC(=O)N2CCN(c3snc(C)c3C#N)CC2)cc1,test,5,1,1,219359
pos,POS-C024810,Cc1ccc(CC(=O)NC(CO)c2ccccc2C)o1,test,5,1,1,140680
pos,POS-C024819,Cc1ccc(CC(=O)Nc2nnc(Cc3ccc(F)cc3)o2)cc1,test,5,1,1,472206
pos,POS-C024831,Cc1ccc(CCS(=O)(=O)NC2CS(=O)(=O)Cc3ccccc32)cc1,test,5,1,1,223116
pos,POS-C024853,Cc1ccc(CNC(=O)C2CCN(C(=O)NC3CC(c4ccccc4)C3)CC2)cc1F,test,8,1,1,379786
pos,POS-C024858,Cc1ccc(CNC(=O)CCSCc2c[nH]c3ccccc23)o1,test,5,1,1,217219
pos,POS-C024863,Cc1ccc(CNC(=O)CN2CCCCC(O)C2=O)cc1F,test,5,1,1,145130
pos,POS-C024864,Cc1ccc(CNC(=O)CN2CCN(CC(O)C3CC3)CC2)cc1,test,8,1,1,271901
pos,POS-C024866,Cc1ccc(CNC(=O)CN2CCN(c3nccn3C)CC2)cc1,test,8,1,1,233634
pos,POS-C024871,Cc1ccc(CNC(=O)N2CCC[C@]3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1,test,8,1,1,369237
pos,POS-C024873,Cc1ccc(CNC(=O)NC2c3ccccc3CC2O)s1,test,5,1,1,134573
pos,POS-C024892,Cc1ccc(CNS(=O)(=O)c2cc(-c3nc(C(C)(C)C)cs3)cs2)o1,test,8,1,1,180318
pos,POS-C024896,Cc1ccc(CNc2nc(Nc3ccc(C)cc3)c3cnn(C)c3n2)cc1,test,8,1,1,314111
pos,POS-C024902,Cc1ccc(COc2ccc(CNCc3cccnc3)cc2)cc1,test,5,1,1,312944
pos,POS-C024903,Cc1ccc(COc2ccc(Cl)cc2CNc2nn[nH]n2)cc1,test,8,1,1,125852
pos,POS-C024906,Cc1ccc(COc2cn(CC(=O)NCCc3ccccc3)c(C)cc2=O)cc1,test,8,1,1,367146
pos,POS-C024910,Cc1ccc(CSc2nc(=O)c(CCC(C)C)c(C)[nH]2)c(C)c1,test,4,1,1,268618
pos,POS-C024930,Cc1ccc(Cl)c2sc(N3CC(Cn4ccnc4)C3)nc12,test,8,1,1,89572
pos,POS-C024932,Cc1ccc(Cl)cc1-n1nnnc1SCC(=O)NC(C)C,test,8,1,1,44939
pos,POS-C024940,Cc1ccc(Cl)cc1N1CCN(C(=O)c2cc(-c3ccccc3)on2)CC1,test,8,1,1,307793
pos,POS-C024941,Cc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)CC1,test,8,1,1,386117
pos,POS-C025021,Cc1ccc(N2CC(C(=O)NC3CCCCC3)CC2=O)cc1Cl,test,5,1,1,226795
pos,POS-C025029,Cc1ccc(N2CC(C(=O)O)CC2=O)cc1F,test,8,1,1,23894
pos,POS-C025047,Cc1ccc(N2CC(N(C)C(=O)Nc3ccccc3Cl)C2)nn1,test,10,1,1,133493
pos,POS-C025050,Cc1ccc(N2CC(N(C)C(=O)c3ccc(Cl)s3)C2)nn1,test,8,1,1,63244
pos,POS-C025051,Cc1ccc(N2CC(N(C)C(=O)c3nccc4ccccc34)C2)nn1,test,8,1,1,250103
pos,POS-C025052,Cc1ccc(N2CC(N(C)C(=O)c3nn(C)c4ccccc34)C2)nn1,test,9,1,1,474462
pos,POS-C025061,Cc1ccc(N2CC(NC(=O)N(C)C3CCN(C)CC3)CC2=O)cc1C,test,8,1,1,301112
pos,POS-C025070,Cc1ccc(N2CC3CN(Cc4nc(C(C)C)no4)CC3C2)nn1,test,8,1,1,193548
pos,POS-C025078,Cc1ccc(N2CCC(NC(=O)Nc3ccccc3C)C2=O)cc1C,test,5,1,1,289610
pos,POS-C025084,Cc1ccc(N2CCCC(NC(=O)c3ccc(-n4c(C)c[nH]c4=O)cc3)C2)nn1,test,8,1,1,318843
pos,POS-C025092,Cc1ccc(N2CCN(C(=O)N3CCCCCC3)CC2)cc1Cl,test,8,1,1,234504
pos,POS-C025097,Cc1ccc(N2CCN(CC(=O)NCCCn3ccnc3)C2=O)cc1,test,8,1,1,229350
pos,POS-C025116,Cc1ccc(NC(=O)C2(NC(=O)c3ccccn3)CCCCC2)cc1Br,test,5,1,1,285978
pos,POS-C025119,Cc1ccc(NC(=O)C2C3CCCC32)cc1C(=O)O,test,8,1,1,97776
pos,POS-C025121,Cc1ccc(NC(=O)C2CC(=O)N(CC(C)C)C2)cc1C(=O)O,test,8,1,1,187084
pos,POS-C025131,Cc1ccc(NC(=O)C2CCCN2C(=O)Cc2ccccc2)c(O)c1,test,5,1,1,483144
pos,POS-C025132,Cc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)cc1F,test,8,1,1,312815
pos,POS-C025145,Cc1ccc(NC(=O)CCn2c(=O)[nH]c(=O)c3ccccc32)cc1NS(=O)(=O)c1ccccc1,test,5,1,1,364096
pos,POS-C025148,Cc1ccc(NC(=O)CNC(=O)c2c[nH]c3ccccc23)cc1F,test,5,1,1,472193
pos,POS-C025150,Cc1ccc(NC(=O)COc2cc(C)nc(N3CCc4ccccc4C3)n2)c(Cl)c1,test,5,1,1,351909
pos,POS-C025160,Cc1ccc(NC(=O)CSc2nc3ccccc3cc2C#N)cc1,test,5,1,1,240447
pos,POS-C025162,Cc1ccc(NC(=O)CSc2ncn(-c3ccccc3)n2)c(C)c1,test,8,1,1,211843
pos,POS-C025171,Cc1ccc(NC(=O)Cn2nc(N3CCCCCC3)c3ccccc3c2=O)c(C)c1,test,5,1,1,368898
pos,POS-C025174,Cc1ccc(NC(=O)N(C)C2CN(c3ccccn3)C2)cc1C,test,8,1,1,475646
pos,POS-C025175,Cc1ccc(NC(=O)N(Cc2cccs2)C2CCOCC2)cc1C,test,8,1,1,535627
pos,POS-C025190,Cc1ccc(NC(=O)N2CCn3cccc3C2c2ccccc2)cc1C,test,8,1,1,335880
pos,POS-C025202,Cc1ccc(NC(=O)NCc2ccnc(N(C)C)n2)cc1Cl,test,8,1,1,98514
pos,POS-C025204,Cc1ccc(NC(=O)NCc2nc3c(s2)COCC3)c(N(C)C)n1,test,8,1,1,520232
pos,POS-C025208,Cc1ccc(NC(=O)Nc2c(-c3ccncc3)nc3ccccn23)cc1C,test,8,1,1,307493
pos,POS-C025222,Cc1ccc(NC(=O)[C@@H]2CC[C@H](C(=O)O)O2)c(C)c1O,test,5,1,1,70538
pos,POS-C025232,Cc1ccc(NC(=O)c2ccc(CN(CCN(C)C)C(=O)c3cccnc3)cc2)cc1Nc1nccc(-c2cccnc2)n1,test,5,1,1,413754
pos,POS-C025244,Cc1ccc(NC(=O)c2ccc3nccn3n2)c(Br)c1,test,5,1,1,55957
pos,POS-C025250,Cc1ccc(NC(=O)c2ccccc2)cc1OC(=O)c1ccccc1,test,8,1,1,304615
pos,POS-C025260,Cc1ccc(NC(=O)c2cnc(SCC(=O)NCc3ccccc3)n(C)c2=O)cc1C,test,5,1,1,353794
pos,POS-C025267,Cc1ccc(NC(=S)N2CCN(c3ccccn3)CC2)c(C)c1,test,8,1,1,475742
pos,POS-C025272,Cc1ccc(NC2CCCN(c3ccccc3)C2=O)cc1C(N)=O,test,5,1,1,255816
pos,POS-C025287,Cc1ccc(NS(=O)(=O)c2c(-c3nc(C4CCC4)no3)c(C)n(C)c2C)cc1,test,5,1,1,293349
pos,POS-C025294,Cc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1C,test,7,1,1,349340
pos,POS-C025299,Cc1ccc(Nc2ccc(N3CCN(C(=O)Cc4ccccc4)CC3)nn2)cc1,test,8,1,1,355076
pos,POS-C025312,Cc1ccc(Nc2nc(Nc3cc(Cl)ccc3C)nc(N3CCOCC3)n2)cc1C,test,6,1,1,339005
pos,POS-C025316,Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1,test,6,1,1,482435
pos,POS-C025321,Cc1ccc(O)c(C(=O)N2CCC(C(=O)O)CC2)c1,test,8,1,1,70366
pos,POS-C025327,Cc1ccc(O)c([C@H](CCN(C(C)C)C(C)C)c2ccccc2)c1,test,48,1,1,345949
pos,POS-C025329,Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1,test,5,1,1,207895
pos,POS-C025342,Cc1ccc(OC2CCCN(C(=O)c3cc(C)oc3C)C2)nn1,test,9,1,1,183519
pos,POS-C025346,Cc1ccc(OC2CCCN(S(=O)(=O)c3cccs3)C2)nn1,test,8,1,1,510285
pos,POS-C025349,Cc1ccc(OC2CCN(C(=O)CCC3CCCC3)CC2)nn1,test,5,1,1,235910
pos,POS-C025351,Cc1ccc(OC2CCN(C(=O)COc3ccccc3F)C2)nn1,test,5,1,1,171092
pos,POS-C025356,Cc1ccc(OC2CCN(C(=O)Nc3cccs3)CC2)nn1,test,8,1,1,100463
pos,POS-C025363,Cc1ccc(OC2CCN(C(=O)c3noc4c3CCCC4)C2)nc1,test,8,1,1,221316
pos,POS-C025364,Cc1ccc(OC2CCN(S(=O)(=O)c3cn(C)cn3)C2)nc1,test,8,1,1,72432
pos,POS-C025375,Cc1ccc(OCC(=O)NCCNC(=O)c2ccco2)cc1,test,8,1,1,517851
pos,POS-C025379,Cc1ccc(OCC(=O)Nc2ccc(NC(=O)COc3ccc(C)cc3)cc2)cc1,test,5,1,1,365481
pos,POS-C025386,Cc1ccc(OCC2CCN(C(=O)CC3CSc4ncc(C)c(=O)n43)C2)nn1,test,8,1,1,263048
pos,POS-C025387,Cc1ccc(OCC2CCN(C(=O)CCC(F)(F)F)CC2)nn1,test,8,1,1,105534
pos,POS-C025388,Cc1ccc(OCC2CCN(C(=O)Cc3c(C)noc3C)C2)nn1,test,9,1,1,188653
pos,POS-C025392,Cc1ccc(OCC2CCN(C(=O)c3cc(C)nn3C)C2)nn1,test,8,1,1,146685
pos,POS-C025412,Cc1ccc(OCCNC(=O)c2cccc3ccccc23)cc1C,test,8,1,1,542050
pos,POS-C025422,Cc1ccc(OCc2nc(C#N)c(NCCCN(C)C)o2)cc1,test,8,1,1,188019
pos,POS-C025428,Cc1ccc(Oc2ccc(NC(=O)C(C)Oc3ccccc3)cc2)nn1,test,8,1,1,280296
pos,POS-C025433,Cc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1,test,5,1,1,365651
pos,POS-C025440,Cc1ccc(S(=O)(=O)CC(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)cc1,test,8,1,1,329376
pos,POS-C025444,Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1,test,8,1,1,363765
pos,POS-C025449,Cc1ccc(S(=O)(=O)CCc2noc(C(=O)N3CCC4(CC3)OCCO4)n2)cc1,test,8,1,1,262496
pos,POS-C025455,Cc1ccc(S(=O)(=O)Cc2noc(CCNS(=O)(=O)c3ccc(C)cc3)n2)cc1,test,7,1,1,256611
pos,POS-C025460,Cc1ccc(S(=O)(=O)N(C)CCC(=O)O)s1,test,5,1,1,442300
pos,POS-C025462,Cc1ccc(S(=O)(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1,test,5,1,1,167989
pos,POS-C025473,Cc1ccc(S(=O)(=O)N/N=C(\c2ccccc2)C2CC2)cc1,test,8,1,1,523682
pos,POS-C025490,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)N3CCCC3c3nc(-c4ccccc4C)no3)C2)cc1,test,8,1,1,387310
pos,POS-C025491,Cc1ccc(S(=O)(=O)N2CCCC(C(=O)O)C2)cc1,test,8,1,1,48124
pos,POS-C025495,Cc1ccc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)s1,test,16,1,2,73486
pos,POS-C025497,Cc1ccc(S(=O)(=O)N2CCCC2C(=O)O)c2ccccc12,test,5,1,1,132849
pos,POS-C025509,Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCn3nc(C)c(C)c3C)CC2)cc1C,test,8,1,1,325847
pos,POS-C025518,Cc1ccc(S(=O)(=O)N2CC[C@@H](C(C#N)(c3ccccc3)c3ccccc3)C2)cc1,test,8,1,1,375560
pos,POS-C025533,Cc1ccc(S(=O)(=O)NC(C)c2nc(-c3ccc(-c4csc(C)n4)cc3)no2)cc1,test,7,1,1,309145
pos,POS-C025538,Cc1ccc(S(=O)(=O)NC2CC(Cn3cccn3)C2)cc1N(C)C,test,8,1,1,526399
pos,POS-C025547,Cc1ccc(S(=O)(=O)NCCCNC(=O)c2ccco2)cc1,test,5,1,1,99653
pos,POS-C025548,Cc1ccc(S(=O)(=O)NCCCn2ncccc2=O)c(C)c1,test,8,1,1,459330
pos,POS-C025554,Cc1ccc(S(=O)(=O)NCc2ccnc(N(C)C)n2)cc1C,test,8,1,1,106531
pos,POS-C025557,Cc1ccc(S(=O)(=O)NCc2nnc3n2CCN(C)C3=O)c(C)c1,test,5,1,1,104141
pos,POS-C025561,Cc1ccc(S(=O)(=O)N[C@@H]2CCCC[C@H]2N)cc1,test,8,1,1,51046
pos,POS-C025562,Cc1ccc(S(=O)(=O)N[C@H]2CCCC[C@@H]2N)cc1,test,8,1,1,51030
pos,POS-C025582,Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCCc2c[nH]c3ccccc23)cc1,test,8,1,1,317914
pos,POS-C025595,Cc1ccc(S(=O)(=O)n2nc(-c3ccc(C)c(C)c3)nc2N)cc1,test,8,1,1,172350
pos,POS-C025628,Cc1ccc([N+](=O)[O-])cc1Oc1ncnc2ccsc12,test,5,1,1,453090
pos,POS-C025631,Cc1ccc2[nH]c(C(=O)N3CCN(CC4CCCCN4C)CC3)cc2c1,test,8,1,1,325831
pos,POS-C025643,Cc1ccc2[nH]cc(CCNC(=O)C3CCCN(C(=O)c4[nH]c(C)cc4C)C3)c2c1,test,5,1,1,370279
pos,POS-C025658,Cc1ccc2c(C)c(C(=O)Nc3nonc3-c3cccs3)oc2c1,test,13,1,2,158036
pos,POS-C025663,Cc1ccc2c(Cl)c(C(=O)N3CCN(C)CC3)sc2c1,test,8,1,1,95203
pos,POS-C025666,Cc1ccc2c(Cl)c(C(=O)Nc3cccnc3)sc2c1,test,8,1,1,82381
pos,POS-C025677,Cc1ccc2c(NC[C@@](O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1,test,6,1,1,377091
pos,POS-C025683,Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12,test,5,1,1,347582
pos,POS-C025693,Cc1ccc2c(c1)C(NC(=O)NCC1CCC(C(N)=O)O1)C(C)C2,test,5,1,1,233266
pos,POS-C025695,Cc1ccc2c(c1)C(OC1CCN(C)CC1)c1ccccc1CS2,test,8,1,1,321207
pos,POS-C025698,Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1ccc(Cl)cc1,test,8,1,1,542363
pos,POS-C025699,Cc1ccc2c(c1)CCC(C(=O)Nc1ccc(C(N)=O)cc1)O2,test,5,1,1,210149
pos,POS-C025703,Cc1ccc2c(c1)CCN2C(=O)Nc1cnc(C)nc1,test,8,1,1,93995
pos,POS-C025710,Cc1ccc2c(c1)NC(=O)C21CCNCC1,test,8,1,1,451861
pos,POS-C025713,Cc1ccc2c(c1)[C@@H](NC(=O)NC1CCN(c3cc(C)nc(C)n3)CC1)CCC2,test,8,1,1,359728
pos,POS-C025714,Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2S(=O)(=O)c1c[nH]c(C(F)(F)F)c1,test,8,1,1,216561
pos,POS-C025720,Cc1ccc2c(c1)cc(S(=O)(=O)c1ccccc1)c(=O)n2CC(=O)N1CCCCC1,test,5,1,1,353547
pos,POS-C025721,Cc1ccc2c(c1)nc(CNC(=O)NCC1CCCC1)n2C,test,8,1,1,193179
pos,POS-C025727,Cc1ccc2cc(-c3nc4ccccc4cc3C(=O)O)oc2c1,test,8,1,1,532385
pos,POS-C025736,Cc1ccc2cc(S(=O)(=O)NC3CCCCC3)ccc2c1,test,5,1,1,185328
pos,POS-C025751,Cc1ccc2nc(-c3ccc(NC(=O)c4ccco4)cc3)oc2c1,test,5,1,1,239475
pos,POS-C025759,Cc1ccc2nc(C(=O)O)ccc2c1,test,8,1,1,448839
pos,POS-C025762,Cc1ccc2nc(C)c(C(=O)N/N=C/c3cccc(Cl)c3)n2c1,test,8,1,1,161419
pos,POS-C025767,Cc1ccc2nc(C)cc(C(=O)NC3CCC(=O)NC3=O)c2c1,test,8,1,1,167619
pos,POS-C025769,Cc1ccc2nc(C)cc(NC(=O)c3ccc(Br)o3)c2c1,test,8,1,1,118281
pos,POS-C025771,Cc1ccc2nc(C3CCCN3C(=O)c3cn(-c4ccc(C(F)(F)F)cn4)nn3)[nH]c2c1,test,8,1,1,305133
pos,POS-C025785,Cc1ccc2nc(NC(=O)Cc3noc4ccc(C)cc34)sc2c1,test,8,1,1,202029
pos,POS-C025792,Cc1ccc2nc(NCc3cccnc3)nc(-c3ccccc3)c2c1,test,8,1,1,305565
pos,POS-C025793,Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3c(C)n[nH]c3C)nc2c1,test,7,1,1,279309
pos,POS-C025814,Cc1ccc2nsnc2c1NC(=O)C1(c2ccccc2)CCCC1,test,5,1,1,249924
pos,POS-C025848,Cc1cccc(-c2cc3nc(-c4ccc(C)o4)c(C#N)c(N)n3n2)c1,test,5,1,1,240567
pos,POS-C025851,Cc1cccc(-c2ccnc3c(C(N)=O)cnn23)c1,test,5,1,1,58162
pos,POS-C025858,Cc1cccc(-c2nc(C)c(CCNS(=O)(=O)c3ccccc3F)s2)c1,test,8,1,1,248725
pos,POS-C025860,Cc1cccc(-c2nc(CNC(=O)CCC(F)(F)F)no2)c1,test,5,1,1,60852
pos,POS-C025866,Cc1cccc(-c2nc3n(n2)N=C(c2ccccc2)CS3)c1,test,8,1,1,465960
pos,POS-C025882,Cc1cccc(-c2nnc3n2CC(C(=O)O)CC3)c1,test,5,1,1,64033
pos,POS-C025891,Cc1cccc(-c2noc(Cn3nc(-c4ccccc4)ccc3=O)n2)c1,test,5,1,1,275710
pos,POS-C025894,Cc1cccc(-n2c(-c3ccco3)nc3c(cnn3-c3ccccc3Cl)c2=O)c1,test,5,1,1,328035
pos,POS-C025898,Cc1cccc(-n2ccnc2SCC(=O)Nc2ccc3c(c2)OCCO3)c1C,test,8,1,1,486819
pos,POS-C025901,Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2cccc(C)n2)c1,test,5,1,1,332064
pos,POS-C025910,Cc1cccc(C#Cc2ccccc2)n1,test,6,1,1,508890
pos,POS-C025912,Cc1cccc(C(=O)N(CN2CCCC2=O)c2cccc(Cl)c2)c1,test,5,1,1,248237
pos,POS-C025914,Cc1cccc(C(=O)N2CCC(CC(=O)O)CC2)c1C,test,8,1,1,147141
pos,POS-C025915,Cc1cccc(C(=O)N2CCCC(c3n[nH]c(C4CC4)n3)C2)c1F,test,8,1,1,530303
pos,POS-C025922,Cc1cccc(C(=O)N2CCOCC2CC(=O)O)c1Cl,test,5,1,1,65600
pos,POS-C025924,Cc1cccc(C(=O)N2N=C(c3ccco3)CC2c2cccs2)c1,test,8,1,1,241603
pos,POS-C025934,Cc1cccc(C(=O)NC2COc3ccccc3C2)c1,test,8,1,1,169377
pos,POS-C025967,Cc1cccc(C(CNC(=O)c2sccc2C2CC2)N2CCOCC2)c1,test,5,1,1,321589
pos,POS-C025968,Cc1cccc(C(NC(=O)N(C)C2CCOCC2)C(=O)O)c1,test,5,1,1,148582
pos,POS-C025978,Cc1cccc(C)c1CCNC(=O)N1CCN(C2CC2)C(=O)C1,test,5,1,1,232946
pos,POS-C025984,Cc1cccc(C)c1N1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,test,8,1,1,483325
pos,POS-C025985,Cc1cccc(C)c1N1Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N(C2CCCCC2)C1=O,test,4,1,1,409320
pos,POS-C025993,Cc1cccc(C)c1NC(=O)CNC(=O)NCc1ccnc(-n2ccnc2)c1,test,8,1,1,288127
pos,POS-C026003,Cc1cccc(C)c1NC1=NC(=S)N(CC#N)C12CCC(C)CC2,test,5,1,1,265888
pos,POS-C026033,Cc1cccc(CC(=O)N2CCC(Cn3c(C)nc4cc(F)ccc4c3=O)CC2)c1,test,8,1,1,367024
pos,POS-C026034,Cc1cccc(CC(=O)N2CCC(N3CCCC3COCc3ccccc3)CC2)c1,test,8,1,1,388720
pos,POS-C026036,Cc1cccc(CC(=O)N2CCC(Oc3nncs3)CC2)c1,test,5,1,1,138145
pos,POS-C026047,Cc1cccc(CC(=O)NCC2(c3ccsc3)CCCC2)c1,test,8,1,1,263560
pos,POS-C026073,Cc1cccc(CNC(=O)c2ccc(=O)n(CCN(C)C)c2)c1,test,8,1,1,227516
pos,POS-C026077,Cc1cccc(COc2ccc(CNn3nnnc3N)cc2)c1,test,5,1,1,518367
pos,POS-C026078,Cc1cccc(COc2ccccc2CN(CC[C@H](N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1,test,13,1,1,555008
pos,POS-C026080,Cc1cccc(CS(=O)(=O)N2CCC(S(C)(=O)=O)C2)c1,test,3,1,1,50800
pos,POS-C026081,Cc1cccc(CS(=O)(=O)N2CCc3nc4ccc(F)cn4c(=O)c3C2)c1,test,5,1,1,478435
pos,POS-C026087,Cc1cccc(CS(=O)(=O)NCc2nn(C)c3c2CCCC3)c1,test,13,1,2,189817
pos,POS-C026089,Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1,test,8,1,1,478250
pos,POS-C026106,Cc1cccc(F)c1CNC(=O)C1CC(=O)N(C2CCCC2)C1,test,8,1,1,227057
pos,POS-C026119,Cc1cccc(N2C(=O)CC(Sc3nnc(Nc4ccccc4)s3)C2=O)c1,test,5,1,1,242077
pos,POS-C026120,Cc1cccc(N2C(=O)NC(CCC(=O)N3Cc4ccccc4-c4ccccc4C3)C2=O)c1,test,8,1,1,391438
pos,POS-C026147,Cc1cccc(N2CCN(c3nc4cccnc4n3C)CC2)c1C,test,9,1,1,262660
pos,POS-C026148,Cc1cccc(N2CCN(c3ncc(S(=O)(=O)c4ccc(C)c(C)c4)c(N)n3)CC2)c1,test,8,1,1,357170
pos,POS-C026155,Cc1cccc(NC(=O)C2CCCN(c3ncnc4onc(-c5ccc(F)cc5)c34)C2)n1,test,8,1,1,349877
pos,POS-C026158,Cc1cccc(NC(=O)C2COCC(=O)N2Cc2ccccc2)n1,test,8,1,1,213866
pos,POS-C026163,Cc1cccc(NC(=O)CCc2nc3cc(Cl)ccc3n(CC(C)C)c2=O)c1,test,8,1,1,337083
pos,POS-C026164,Cc1cccc(NC(=O)CN2C(=O)C3C4C=CC(C5CC45)C3C2=O)c1,test,8,1,1,538469
pos,POS-C026177,Cc1cccc(NC(=O)N2CCC(C(=O)O)CC2)c1,test,8,1,1,71655
pos,POS-C026186,Cc1cccc(NC(=O)N2CCN(c3cnnc(N(C)C)c3)CC2)c1,test,8,1,1,232378
pos,POS-C026189,Cc1cccc(NC(=O)NC(Cn2nccn2)c2ccccc2)c1,test,5,1,1,214596
pos,POS-C026199,Cc1cccc(NC(=O)c2[nH]c(C)c(S(=O)(=O)N3CCCC3)c2C)c1C,test,8,1,1,535921
pos,POS-C026204,Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1,test,5,1,1,82519
pos,POS-C026225,Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,test,5,1,1,453769
pos,POS-C026234,Cc1cccc(Nc2nc3nonc3nc2N2CCC(C)CC2)c1C,test,8,1,1,226311
pos,POS-C026240,Cc1cccc(OC(C)C(=O)NC2CCCc3ccccc32)c1,test,5,1,1,291000
pos,POS-C026249,Cc1cccc(OCC(=O)N(Cc2ccco2)Cc2ccc(C)o2)c1,test,8,1,1,285862
pos,POS-C026284,Cc1cccc(OCC2CCCN(c3ncnc4c3ncn4C)C2)n1,test,8,1,1,226319
pos,POS-C026287,Cc1cccc(OCCCSCc2nc3ccccc3[nH]2)c1,test,16,1,2,218184
pos,POS-C026293,Cc1cccc(Oc2ccc(C(=O)NC3CCc4nnc(C)n4C3)nc2)c1,test,8,1,1,285373
pos,POS-C026305,Cc1cccc([C@H](N)CC(=O)O)c1C,test,5,1,1,16833
pos,POS-C026311,Cc1cccc2c(=O)n(C)c(CCC(=O)NCc3ccc(Br)cc3)nc12,test,5,1,1,281117
pos,POS-C026312,Cc1cccc2c(=O)n(CC(=O)O)cnc12,test,8,1,1,10740
pos,POS-C026316,Cc1cccc2c(CCN3C(=O)C4CC5CCCCC5N4C3=O)c[nH]c12,test,5,1,1,319871
pos,POS-C026327,Cc1cccc2cc(C(=O)N3CSCC3C(=O)NCC3CC3)[nH]c12,test,5,1,1,220828
pos,POS-C026338,Cc1cccc2nnc(N3CCN(C(=O)c4cc5c(s4)CCCC5)CC3)n12,test,8,1,1,483651
pos,POS-C026360,Cc1ccccc1-c1c(C(F)(F)F)oc2cc(O)ccc2c1=O,test,5,1,1,156124
pos,POS-C026368,Cc1ccccc1-c1ccc(=O)n(CC(=O)N2CCOCC2)n1,test,5,1,1,175866
pos,POS-C026369,Cc1ccccc1-c1ccc(N2CCC(C(=O)N3c4ccccc4CC3C)CC2)nn1,test,8,1,1,386312
pos,POS-C026371,Cc1ccccc1-c1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)nn1,test,8,1,1,333434
pos,POS-C026377,Cc1ccccc1-c1nc(C)c(CNC(=O)c2ccsc2)s1,test,8,1,1,165018
pos,POS-C026380,Cc1ccccc1-c1nc2sc3c(c2c(=O)o1)CCC(C)C3,test,5,1,1,472494
pos,POS-C026386,Cc1ccccc1-c1noc(-c2sccc2S(=O)(=O)N(C)c2ccc3c(c2)OCCO3)n1,test,5,1,1,330708
pos,POS-C026404,Cc1ccccc1-n1nc2c(c1NC(=O)c1cnccn1)CSC2,test,5,1,1,162854
pos,POS-C026406,Cc1ccccc1-n1ncc(C(=O)N(C)CC(C)(C)S(C)(=O)=O)c1C,test,8,1,1,233309
pos,POS-C026421,Cc1ccccc1C(=O)N1CCCC(c2nnc(C(F)(F)F)o2)C1,test,8,1,1,126164
pos,POS-C026422,Cc1ccccc1C(=O)N1CCCCC1C(=O)O,test,8,1,1,70201
pos,POS-C026424,Cc1ccccc1C(=O)N1CCSC(c2ccccc2C)CC1,test,5,1,1,291499
pos,POS-C026426,Cc1ccccc1C(=O)NC(=S)NCCC1=CCCCC1,test,8,1,1,470002
pos,POS-C026429,Cc1ccccc1C(=O)NC(c1ccsc1)c1cccs1,test,5,1,1,163065
pos,POS-C026432,Cc1ccccc1C(=O)NC1CCN(C(=O)C2COc3ccccc32)CC1,test,5,1,1,337567
pos,POS-C026435,Cc1ccccc1C(=O)NC1CCN(c2ncnc3nc[nH]c23)CC1,test,8,1,1,474386
pos,POS-C026443,Cc1ccccc1C(=O)NCCn1nc(C)c(-c2ccccc2)c1C,test,5,1,1,315604
pos,POS-C026456,Cc1ccccc1C(=O)Nc1ccccc1Cc1nc(C2CC2)no1,test,8,1,1,280094
pos,POS-C026466,Cc1ccccc1C(C(=O)O)N1CCN(c2ncccn2)CC1,test,5,1,1,180871
pos,POS-C026469,Cc1ccccc1C(OCCN(C)C)c1ccccc1,test,13,1,1,229642
pos,POS-C026476,Cc1ccccc1C1CC(C)N(CC(=O)O)C1,test,8,1,1,74551
pos,POS-C026485,Cc1ccccc1C1CCN(C(=O)c2cc(=O)c3ccccc3o2)CCS1,test,8,1,1,333194
pos,POS-C026487,Cc1ccccc1C1CCN(C(=O)c2cn(CC(=O)N(C)C)nn2)C1,test,8,1,1,229253
pos,POS-C026507,Cc1ccccc1CC1CN(C(=O)Nc2cnn(C(F)F)c2)C1,test,8,1,1,133768
pos,POS-C026512,Cc1ccccc1CCC(=O)NCC1CCCN1c1ccccc1,test,8,1,1,321549
pos,POS-C026513,Cc1ccccc1CCC(=O)NCc1ccc(-c2cnn(C)c2)nc1,test,7,1,1,539486
pos,POS-C026520,Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1,test,8,1,1,381143
pos,POS-C026523,Cc1ccccc1CNC(=O)C1(C)CCN(S(=O)(=O)c2ccc(Br)s2)CC1,test,5,1,1,480108
pos,POS-C026525,Cc1ccccc1CNC(=O)c1cn(C)c(C)cc1=O,test,5,1,1,134444
pos,POS-C026531,Cc1ccccc1CSCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,test,5,1,1,319457
pos,POS-C026535,Cc1ccccc1CSc1nccn(-c2cccc(Cl)c2)c1=O,test,5,1,1,201455
pos,POS-C026538,Cc1ccccc1Cc1n[nH]c(SCCN2CCCC2)nc1=O,test,7,1,1,470117
pos,POS-C026550,Cc1ccccc1Cn1nc2c(=O)n(-c3ccc(Br)cc3)ccn2c1=O,test,4,1,1,239754
pos,POS-C026552,Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,test,10,1,1,125750
pos,POS-C026562,Cc1ccccc1N1CCN(CCC(=O)Nc2ccc(F)cc2)CC1,test,8,1,1,291960
pos,POS-C026573,Cc1ccccc1NC(=O)CN1CCC(c2cccs2)CC1,test,9,1,1,224947
pos,POS-C026577,Cc1ccccc1NC(=O)CSc1ncnc2sc(C)c(C)c12,test,8,1,1,168668
pos,POS-C026579,Cc1ccccc1NC(=O)Cc1cccn1-c1ccc(Cl)cc1,test,8,1,1,242697
pos,POS-C026608,Cc1ccccc1Nc1nc(Nc2ccccc2)nc2c1cnn2C,test,6,1,1,247400
pos,POS-C026616,Cc1ccccc1OCC(=O)N1CCC(Oc2cccnn2)CC1,test,8,1,1,221379
pos,POS-C026621,Cc1ccccc1OCC(=O)N1CCCN(C2CCSCC2)CC1,test,5,1,1,481027
pos,POS-C026626,Cc1ccccc1OCC(=O)NC1CC(=O)N(c2ccc(F)cc2)C1,test,5,1,1,248798
pos,POS-C026640,Cc1ccccc1OCC(=O)NCc1nccnc1-c1ccsc1,test,8,1,1,207245
pos,POS-C026653,Cc1ccccc1OCc1nnc(SCC(N)=O)n1-c1ccccc1,test,5,1,1,211565
pos,POS-C026656,Cc1ccccc1S(=O)(=O)NC(=O)C1CCN(C)C(=O)C1,test,8,1,1,71776
pos,POS-C026658,Cc1ccccc1S(=O)(=O)Nc1nc2nc3ccccc3n2cc1C#N,test,5,1,1,199377
pos,POS-C026659,Cc1cccn(CC(=O)O)c1=O,test,5,1,1,439128
pos,POS-C026662,Cc1cccn2c(=O)c(C(=O)O)cnc12,test,5,1,1,8505
pos,POS-C026665,Cc1cccn2c(=O)nc(SCC(=O)NC3CCCCC3)nc12,test,5,1,1,143487
pos,POS-C026667,Cc1cccn2c(CC(=O)NCC3(c4ccc(F)cc4)CC3)cnc12,test,8,1,1,281833
pos,POS-C026672,Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,test,16,1,1,461245
pos,POS-C026677,Cc1cccnc1-c1noc(CC2CCCc3ccccc32)n1,test,8,1,1,479060
pos,POS-C026690,Cc1cccnc1OC1CCN(S(=O)(=O)c2c3c(nn2C)CCCC3)CC1,test,8,1,1,269302
pos,POS-C026701,Cc1cccnc1OCC1CCN(S(=O)(=O)N(C)C)CC1,test,5,1,1,78675
pos,POS-C026716,Cc1ccn(-c2ccc(N3CCN(c4nnc(C5CC5)s4)CC3)nn2)n1,test,5,1,1,181825
pos,POS-C026717,Cc1ccn(-c2cccc(C(=O)O)c2)n1,test,8,1,1,503884
pos,POS-C026720,Cc1ccn(-c2ccccc2NC(=O)N2CCN(C(=O)C(C)O)CC2)n1,test,5,1,1,229503
pos,POS-C026729,Cc1ccn(CC(C)C(=O)O)n1,test,8,1,1,558386
pos,POS-C026732,Cc1ccn(S(=O)(=O)c2ccc(C3CCCCC3)cc2)n1,test,8,1,1,142400
pos,POS-C026734,Cc1ccn2c(=O)c(C(=O)NCCCOC(C)C)c(O)nc2c1,test,8,1,1,463757
pos,POS-C026749,Cc1ccn2c(NC(=O)c3cc(F)ccc3Cl)nnc2c1,test,8,1,1,55207
pos,POS-C026751,Cc1ccn2cc(-c3cccc(NC(=O)Nc4ccccc4)c3)nc2c1,test,8,1,1,305635
pos,POS-C026753,Cc1ccn2cc(C(=O)N3CCN(c4cccc(C)c4C)CC3)nc2c1,test,8,1,1,318151
pos,POS-C026768,Cc1ccnc(C(=O)N2CCC(C3CC3)C2c2n[nH]c(=O)n2C)n1,test,5,1,1,144335
pos,POS-C026781,Cc1ccnc(N2CC3CN(c4cc(C)nc5ncnn45)CC3C2)n1,test,5,1,1,181785
pos,POS-C026793,Cc1ccnc(N2CCN(c3nc(C(C)C)c(F)c(=O)[nH]3)CC2)n1,test,8,1,1,145203
pos,POS-C026794,Cc1ccnc(N2CCN(c3nccn4nc(C5CC5)cc34)CC2)n1,test,8,1,1,222514
pos,POS-C026798,Cc1ccnc(NC(=O)CC2CSc3nccc(=O)n32)c1,test,8,1,1,61961
pos,POS-C026806,Cc1ccnc(NC(=O)c2sc3nc(-c4ccccc4)cn3c2C)c1,test,8,1,1,532845
pos,POS-C026807,Cc1ccnc(NC(=S)NC(=O)c2cc(I)ccc2Cl)c1,test,8,1,1,508826
pos,POS-C026808,Cc1ccnc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)c1,test,8,1,1,481580
pos,POS-C026809,Cc1ccnc(NC(c2ccccc2[N+](=O)[O-])c2ccc3ccc(C)nc3c2O)c1,test,8,1,1,349353
pos,POS-C026815,Cc1ccnc(OCC23CCCC2CN(S(=O)(=O)c2cnn(C)c2)C3)n1,test,8,1,1,191518
pos,POS-C026824,Cc1ccnc2ccc(C(=O)NC3(c4nn[nH]n4)CCCC3)cc12,test,8,1,1,173180
pos,POS-C026827,Cc1ccncc1C(=O)N1CCC(n2cnc3ccccc3c2=O)CC1,test,8,1,1,283044
pos,POS-C026830,Cc1ccncc1N1CCN(C(=O)c2cc(Cl)ccc2F)CC1,test,8,1,1,166061
pos,POS-C026834,Cc1ccncc1NC(=O)C(C)c1cccc(C#N)c1,test,8,1,1,123893
pos,POS-C026843,Cc1ccnn1-c1ccc(C(=O)O)cc1,test,8,1,1,503924
pos,POS-C026872,Cc1ccsc1CCC(=O)NC1CCN(C2CCOCC2)C1,test,8,1,1,195573
pos,POS-C026875,Cc1ccsc1CNC(=O)NCC1CCOCC1,test,5,1,1,51012
pos,POS-C026876,Cc1ccsc1CNCCCSc1nnnn1-c1ccccc1,test,8,1,1,140528
pos,POS-C026877,Cc1ccsc1CNCCc1ccc(S(N)(=O)=O)cc1,test,5,1,1,71527
pos,POS-C026881,Cc1cn(-c2c(F)cccc2F)nc1C(=O)N1CCOCC12CCOC2,test,8,1,1,212821
pos,POS-C026889,Cc1cn(-c2ccccc2)nc1NC(=O)C1OC(C)CC1C,test,8,1,1,183058
pos,POS-C026892,Cc1cn(C(C)(C)C(=O)O)nc1C(F)(F)F,test,5,1,1,439986
pos,POS-C026898,Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12,test,4,1,1,415991
pos,POS-C026924,Cc1cn2nc(C(=O)Nc3nc(-c4ccccc4)cs3)ccc2n1,test,8,1,1,158219
pos,POS-C026935,Cc1cn2nc(OCC3CCN(c4nccc(C#N)n4)CC3)ccc2n1,test,8,1,1,529876
pos,POS-C026938,Cc1cn2nncc2c(=O)n1CC1CC(=O)N(Cc2ccccc2)C1,test,5,1,1,215113
pos,POS-C026939,Cc1cn[nH]c1C(=O)N1CCN(C(=O)c2[nH]ncc2C)[C@@H]2CCCC[C@H]21,test,8,1,1,232467
pos,POS-C026940,Cc1cn[nH]c1C(=O)N1CCOCC1CC(=O)O,test,5,1,1,16548
pos,POS-C026955,Cc1cnc(C(=O)N2CCC(COc3ncccn3)CC2)cn1,test,8,1,1,140063
pos,POS-C026965,Cc1cnc(C(=O)Nc2cccc(-c3nc(C)c(C)[nH]3)c2)cn1,test,8,1,1,523086
pos,POS-C026970,Cc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,test,8,1,1,68991
pos,POS-C026971,Cc1cnc(C2CCN(C(=O)c3ccn(C(C)C)n3)CC2)s1,test,5,1,1,149630
pos,POS-C026976,Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1,test,7,1,1,497331
pos,POS-C026992,Cc1cnc(N(C)C2CCCN(c3nc(C(C)C)ns3)C2)nc1,test,8,1,1,153131
pos,POS-C026994,Cc1cnc(N(C)C2CCCN(c3ncccc3C#N)C2)nc1,test,8,1,1,181542
pos,POS-C026995,Cc1cnc(N(C)C2CCCN(c3ncnc4c3ccn4C)C2)nc1,test,8,1,1,531132
pos,POS-C027011,Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1,test,5,1,1,188763
pos,POS-C027031,Cc1cnc(OCC23CCCC2CN(C(=O)C2CCCCO2)C3)nc1,test,8,1,1,536451
pos,POS-C027038,Cc1cnc(OCC23CCCC2CN(C(=O)c2nn(C)c4ccccc24)C3)nc1,test,8,1,1,340016
pos,POS-C027053,Cc1cnc(OCC2CCCN(c3cnc4ccccc4n3)C2)nc1,test,8,1,1,257026
pos,POS-C027062,Cc1cnc2c(c1N1CCC(C(N)=O)CC1)c(=O)n(C)c(=O)n2C,test,8,1,1,146786
pos,POS-C027075,Cc1cnc2n(c1=O)C(CC(=O)NCC1CCCO1)CS2,test,8,1,1,73771
pos,POS-C027090,Cc1cncc(N2C3CCC2CC(n2cc(Br)cn2)C3)n1,test,8,1,1,98090
pos,POS-C027092,Cc1cnccc1CCNC(=O)N1CCOC(c2ccco2)C1,test,8,1,1,183264
pos,POS-C027100,Cc1cnccc1OCC1CCN(C(=O)OC(C)(C)C)CC1,test,8,1,1,526763
pos,POS-C027103,Cc1cnccc1OCC1CCN(CC2CCCOC2)CC1,test,8,1,1,236692
pos,POS-C027107,Cc1cnccc1OCC1CCN(c2nc(C3CC3)ns2)CC1,test,8,1,1,470085
pos,POS-C027112,Cc1cncn1C1CCN(C(=O)c2cn(CCCC#N)c3ccccc23)CC1,test,8,1,1,339913
pos,POS-C027126,Cc1cnn(-c2cc(NC3CCCc4ccccc43)ncn2)c1,test,8,1,1,214402
pos,POS-C027136,Cc1cnn(C)c1C(=O)O,test,8,1,1,430535
pos,POS-C027140,Cc1cnn(C)c1S(=O)(=O)NC(C)c1cc(F)c(Cl)cc1Cl,test,5,1,1,507321
pos,POS-C027149,Cc1cnn(C2CC3CCC(C2)N3C(=O)CCC(F)(F)F)c1,test,8,1,1,105498
pos,POS-C027159,Cc1cnn(C2CC3CCC(C2)N3Cc2csc(C)n2)c1,test,8,1,1,520632
pos,POS-C027169,Cc1cnn(CC(=O)NCc2ccncc2O[C@H]2CCNC2)c1,test,8,1,1,146477
pos,POS-C027175,Cc1cnn(CC2CN(C(=O)Nc3ccccc3Cl)C2)c1,test,5,1,1,95320
pos,POS-C027184,Cc1cnn(CC2CN(Cc3cccc(Br)c3)C2)c1,test,8,1,1,98042
pos,POS-C027186,Cc1cnn(CC2CN(S(=O)(=O)c3c(C)nn(C)c3C)C2)c1,test,8,1,1,77226
pos,POS-C027196,Cc1cnn2cc(NS(=O)(=O)c3cccnc3)cnc12,test,5,1,1,22860
pos,POS-C027203,Cc1coc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1,test,5,1,1,119063
pos,POS-C027205,Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NC3(C)CCS(=O)(=O)C3)c(C)c12,test,5,1,1,316722
pos,POS-C027218,Cc1csc(-c2ccc(C(=O)O)cc2)n1,test,8,1,1,20907
pos,POS-C027220,Cc1csc(-c2ccc(CNC(=O)c3cc(F)cc(F)c3)cc2)n1,test,8,1,1,199999
pos,POS-C027223,Cc1csc(-c2ccc(N3CCN(C(=O)c4nn(C)c5ccccc45)CC3)nc2)n1,test,8,1,1,334804
pos,POS-C027225,Cc1csc(-c2ccc(S(=O)(=O)NC3(C)CC3)cc2)n1,test,8,1,1,66425
pos,POS-C027234,Cc1csc(C(=O)N2CCC(COc3ccc(C4CC4)nn3)C2)c1,test,8,1,1,220905
pos,POS-C027235,Cc1csc(C(=O)N2CCC(Nc3cc(C)ncn3)CC2)c1,test,8,1,1,519844
pos,POS-C027237,Cc1csc(C(=O)N2CCC3(CC2)OC(=O)c2ccccc23)c1,test,5,1,1,208250
pos,POS-C027241,Cc1csc(C(=O)NCC(O)c2cn(C)c3ccccc23)c1,test,4,1,1,523773
pos,POS-C027276,Cc1csc(N2CCCC(C(=O)O)C2)n1,test,8,1,1,4402
pos,POS-C027279,Cc1csc(NC(=O)C2=C(O)c3sc(Cl)cc3S(=O)(=O)N2C)n1,test,5,1,1,21645
pos,POS-C027290,Cc1csc(NC(C)C(=O)O)n1,test,5,1,1,501107
pos,POS-C027292,Cc1csc(Nc2ccc(NC(=O)c3ccn(C)n3)cc2)n1,test,8,1,1,513080
pos,POS-C027294,Cc1csc(SCC(=O)Nc2ccc3ccccc3c2)n1,test,8,1,1,121363
pos,POS-C027310,Cc1csc2ncnc(N3Cc4c(N)nn(C)c4C3)c12,test,8,1,1,42605
pos,POS-C027318,Cc1n[nH]c(C)c1C(=O)N1CCCC(Oc2cnccn2)C1,test,5,1,1,103885
pos,POS-C027323,Cc1n[nH]c(C)c1C(C)CC(=O)N1CCc2c(F)ccc(F)c2C1,test,8,1,1,220274
pos,POS-C027332,Cc1n[nH]c(C)c1CC(=O)N1CCCCC1CC(=O)O,test,8,1,1,76817
pos,POS-C027337,Cc1n[nH]c(C)c1CC(=O)N1Cc2ccccc2OC(C)C1,test,8,1,1,183042
pos,POS-C027366,Cc1n[nH]c(C)c1S(=O)(=O)N1CCOc2ccc(Cl)cc21,test,5,1,1,507334
pos,POS-C027369,Cc1n[nH]c(C)c1S(=O)(=O)NCc1cc(C(=O)O)c(C)o1,test,5,1,1,27933
pos,POS-C027371,Cc1n[nH]c(SCC(=O)Nc2ccc(Cl)cn2)nc1=O,test,8,1,1,503479
pos,POS-C027385,Cc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)N4CCc5ccccc54)CC3)c(C)s2)no1,test,5,1,1,338327
pos,POS-C027388,Cc1nc(-c2cc(S(=O)(=O)NC(C)Cc3ccco3)c(C)s2)sc1C,test,8,1,1,180310
pos,POS-C027389,Cc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCC3)c(C)s2)no1,test,5,1,1,106879
pos,POS-C027391,Cc1nc(-c2cc(S(=O)(=O)NCc3ccc(Br)cc3)c(C)s2)cs1,test,8,1,1,122339
pos,POS-C027399,Cc1nc(-c2ccc(C(=O)NC3CCCCC3)cc2)cs1,test,5,1,1,469155
pos,POS-C027407,Cc1nc(-c2ccc(NC(=O)C3CC=CCC3C(=O)O)cc2)cs1,test,8,1,1,210574
pos,POS-C027412,Cc1nc(-c2ccc(S(=O)(=O)N3CC(N4CCCC4)C3)cc2)co1,test,8,1,1,183804
pos,POS-C027418,Cc1nc(-c2ccc3c(c2)CCN3C(=O)c2ccc(F)cc2)cs1,test,8,1,1,532595
pos,POS-C027428,Cc1nc(-c2cccc(NC(=O)c3ccc(-n4ccnc4)cc3)c2)n[nH]1,test,5,1,1,242204
pos,POS-C027430,Cc1nc(-c2cccc(NC(=O)c3ccc(C(=O)O)s3)c2)n[nH]1,test,8,1,1,84372
pos,POS-C027443,Cc1nc(-c2ccccc2)oc1C(=O)O,test,8,1,1,21294
pos,POS-C027452,Cc1nc(-c2ccccc2)sc1CNC(=O)c1cccc(Br)c1,test,8,1,1,527341
pos,POS-C027454,Cc1nc(-c2ccccc2Cl)sc1CNC(=O)Cn1cncn1,test,16,1,2,87145
pos,POS-C027482,Cc1nc(-c2cnc(-c3ccc(Br)cc3F)[nH]2)n(C(C)C)n1,test,8,1,1,512845
pos,POS-C027485,Cc1nc(-c2cnn(C)c2)nc2c1[nH]c1ncc(-c3ccc(N4CCN(C)CC4)cc3)cc12,test,5,1,1,377653
pos,POS-C027488,Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1,test,8,1,1,550305
pos,POS-C027493,Cc1nc(-c2nn(CCN3CCCCC3)c3ccccc23)no1,test,8,1,1,184439
pos,POS-C027508,Cc1nc(-n2cccc2)sc1C(=O)N[C@@H](CCCNC(N)=O)C(=O)O,test,5,1,1,104249
pos,POS-C027519,Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1,test,6,1,1,198736
pos,POS-C027526,Cc1nc(C(=O)N2CC(OCc3cccc4ccccc34)C2)co1,test,8,1,1,246225
pos,POS-C027533,Cc1nc(C(=O)N2CCC3CN(c4ccccn4)CC32)cs1,test,8,1,1,518169
pos,POS-C027536,Cc1nc(C(=O)N2CCCc3cc(F)ccc32)nc(N2CC[C@@H](N)C2)c1C,test,8,1,1,292072
pos,POS-C027537,Cc1nc(C(=O)N2CCN(Cc3ccc(C)c(C)c3)CC2)c(C)o1,test,5,1,1,266935
pos,POS-C027544,Cc1nc(C(=O)N2c3ccccc3CC2C)cc(C(F)(F)F)n1,test,5,1,1,120413
pos,POS-C027552,Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12,test,16,1,1,241757
pos,POS-C027553,Cc1nc(C(=O)NCC(=O)O)nn1-c1ccc(F)cc1,test,5,1,1,22562
pos,POS-C027567,Cc1nc(C(=O)O)c(-c2ccccc2)s1,test,8,1,1,20935
pos,POS-C027568,Cc1nc(C(=O)O)c(Cc2ccccc2)s1,test,8,1,1,23109
pos,POS-C027581,Cc1nc(C(C)(C)NC(=O)c2c(C)nn(C)c2C)sc1C,test,8,1,1,514849
pos,POS-C027587,Cc1nc(C(C)C)ccc1C(=O)Nc1ccn(-c2ncccc2Cl)n1,test,8,1,1,472545
pos,POS-C027596,Cc1nc(C(N)=O)nc(N2CC[C@@H](NC(C)c3ccccc3F)C2)c1C,test,8,1,1,263837
pos,POS-C027605,Cc1nc(C)c(C(=O)N(C)C2CN(c3cc4c(nn3)CCC4)C2)s1,test,8,1,1,184928
pos,POS-C027607,Cc1nc(C)c(C(=O)N2C(C(=O)N(C)C)C[C@@H]3OCC[C@@H]32)s1,test,8,1,1,108703
pos,POS-C027610,Cc1nc(C)c(C(=O)N2CCC(Oc3cnccn3)C2)s1,test,8,1,1,67116
pos,POS-C027617,Cc1nc(C)c(C(=O)N2CCOCC2CC(=O)O)o1,test,5,1,1,29619
pos,POS-C027622,Cc1nc(C)c(C(=O)NCc2ccc(-c3ccco3)nc2)s1,test,8,1,1,124119
pos,POS-C027627,Cc1nc(C)c(C(=O)Nc2ccc(OCC(=O)O)cc2C)s1,test,5,1,1,93727
pos,POS-C027631,Cc1nc(C)c(C(C)N(C)C(=O)Cn2ncc3cccnc32)s1,test,5,1,1,140382
pos,POS-C027637,Cc1nc(C)c(C)c(N2CCN(c3nc4ccccc4nc3C)CC2)n1,test,8,1,1,293511
pos,POS-C027642,Cc1nc(C)c(CC(=O)NCc2ccc3c(c2)OCO3)s1,test,8,1,1,93546
pos,POS-C027643,Cc1nc(C)c(CC(=O)O)s1,test,8,1,1,434530
pos,POS-C027646,Cc1nc(C)c(CCNS(=O)(=O)c2ccc(Br)cc2)s1,test,8,1,1,42761
pos,POS-C027648,Cc1nc(C)c(CN(C)Cc2ccc3c(c2)OCCO3)s1,test,8,1,1,142342
pos,POS-C027655,Cc1nc(C)c(CN2CCCC(NS(=O)(=O)C3CC3)C2)s1,test,5,1,1,511576
pos,POS-C027663,Cc1nc(C)c(F)c(N2CCN(Cc3ccn(C)c(=O)c3)CC2)n1,test,16,1,2,186341
pos,POS-C027666,Cc1nc(C)c(F)c(N2CCN(c3ncnc4sccc34)CC2)n1,test,5,1,1,130753
pos,POS-C027668,Cc1nc(C)c(F)c(OCC2CCN(c3cc(C#N)ccn3)CC2)n1,test,5,1,1,530163
pos,POS-C027669,Cc1nc(C)c(F)c(OCC2CCN(c3nc(C4CC4)ns3)CC2)n1,test,7,1,1,186415
pos,POS-C027670,Cc1nc(C)c(S(=O)(=O)N2CCc3c(F)cc(F)cc32)s1,test,5,1,1,37964
pos,POS-C027685,Cc1nc(C)n(CCC(=O)O)n1,test,8,1,1,431315
pos,POS-C027691,Cc1nc(C2CC2)nc(C)c1C(=O)NCC1CCC1,test,8,1,1,108138
pos,POS-C027695,Cc1nc(C2CC2)nc(N2CCN(Cc3ccc(C#N)cc3)CC2)c1C,test,6,1,1,320391
pos,POS-C027699,Cc1nc(C2CC2)nc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)c1F,test,5,1,1,315383
pos,POS-C027701,Cc1nc(C2CC2)oc1C(=O)N1Cc2ccccc2C[C@H]1C(N)=O,test,5,1,1,213608
pos,POS-C027702,Cc1nc(C2CC2)oc1C(=O)Nc1nc(CN2CCOCC2)cs1,test,8,1,1,143908
pos,POS-C027703,Cc1nc(C2CC2)oc1C(=O)O,test,8,1,1,439164
pos,POS-C027704,Cc1nc(C2CC2)sc1C(=O)O,test,6,1,1,438923
pos,POS-C027711,Cc1nc(C2CCCN(Cc3nc(C(=O)O)cs3)C2)sc1C,test,8,1,1,514169
pos,POS-C027715,Cc1nc(C2CCCN2S(=O)(=O)Cc2cccc(F)c2)n[nH]1,test,8,1,1,68492
pos,POS-C027722,Cc1nc(C2CCN(C(=O)Nc3ccc(C(=O)N(C)C)cc3)C2)no1,test,8,1,1,525725
pos,POS-C027724,Cc1nc(C2CCN(C(=O)c3cc(F)cc4cccnc34)CC2)c2n1CCNC2,test,8,1,1,545336
pos,POS-C027726,Cc1nc(C2CCN(C(=O)c3ccc[nH]3)CC2)sc1C(=O)O,test,5,1,1,96675
pos,POS-C027733,Cc1nc(C2CN(C(=O)Cc3c[nH]c4ccc(Cl)cc34)CCO2)no1,test,5,1,1,522975
pos,POS-C027740,Cc1nc(CC(=O)N[C@H](CCCNC(N)=O)C(=O)O)cs1,test,5,1,1,31701
pos,POS-C027761,Cc1nc(CN2CCC(CNC(=O)NCc3cccc(CO)c3)CC2)oc1C,test,8,1,1,543981
pos,POS-C027795,Cc1nc(COc2cccc(C(=O)N3CCCC3)c2)no1,test,8,1,1,96565
pos,POS-C027804,Cc1nc(Cc2ccccc2)sc1C(=O)NC1CCCc2nn(C)cc21,test,8,1,1,483523
pos,POS-C027813,Cc1nc(Cn2nnc(NC(=O)C3CC3)c2C)no1,test,5,1,1,16111
pos,POS-C027815,Cc1nc(I)ccc1Oc1ccnc(Cl)c1,test,13,1,2,19826
pos,POS-C027820,Cc1nc(N(C)C2CN(c3cnccn3)C2)cc(C(F)(F)F)n1,test,8,1,1,454098
pos,POS-C027823,Cc1nc(N(C)CC2CN(c3ccc(C#N)cn3)C2)[nH]c(=O)c1F,test,8,1,1,130745
pos,POS-C027828,Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,test,6,1,1,447637
pos,POS-C027845,Cc1nc(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)[nH]c(=O)c1F,test,5,1,1,533397
pos,POS-C027854,Cc1nc(N2CCC(N3CCOC3=O)C2)cc(C(F)(F)F)n1,test,6,1,1,43218
pos,POS-C027857,Cc1nc(N2CCC3(CCO3)CC2)c2cc[nH]c2n1,test,8,1,1,71968
pos,POS-C027865,Cc1nc(N2CCCC2)nc(C)c1NC(=O)c1cccs1,test,6,1,1,101267
pos,POS-C027871,Cc1nc(N2CCC[C@@H](CN3CCOCC3)C2)ccc1C#N,test,8,1,1,193150
pos,POS-C027882,Cc1nc(N2CCN(C)CC2)nc2c1Nc1ccccc1S2,test,5,1,1,140468
pos,POS-C027884,Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br,test,13,1,2,510951
pos,POS-C027887,Cc1nc(N2CCN(Cc3ccccc3)CC2)nc(N2CCOCC2)c1[N+](=O)[O-],test,8,1,1,297187
pos,POS-C027889,Cc1nc(N2CCN(Cc3coc(C)n3)CC2)cc(C(C)(C)C)n1,test,8,1,1,236309
pos,POS-C027894,Cc1nc(N2CCN(c3cnccc3C#N)CC2)cc(-n2cccn2)n1,test,5,1,1,473334
pos,POS-C027895,Cc1nc(N2CCN(c3cnccn3)CC2)cc(C(F)(F)F)n1,test,8,1,1,454090
pos,POS-C027896,Cc1nc(N2CCN(c3nc(C)ns3)CC2)cc(C(C)(C)C)n1,test,4,1,1,153139
pos,POS-C027897,Cc1nc(N2CCN(c3nc4ccc(F)cc4o3)CC2)[nH]c(=O)c1F,test,5,1,1,123014
pos,POS-C027898,Cc1nc(N2CCN(c3nccn3C)CC2)c2ccncc2n1,test,8,1,1,140606
pos,POS-C027906,Cc1nc(N2CCOCC2)nc(C)c1NC(=O)c1ccncc1,test,7,1,1,140019
pos,POS-C027913,Cc1nc(NC(=O)C2CCCOC2)sc1Cc1ccc(F)cc1,test,8,1,1,468558
pos,POS-C027917,Cc1nc(NC(=O)CSc2ccc(Cl)cc2)ccc1Cl,test,8,1,1,57112
pos,POS-C027921,Cc1nc(NC(=O)N2CC(=O)NC3CCCCC32)ccc1-c1ccccc1,test,8,1,1,318231
pos,POS-C027922,Cc1nc(NC(=O)N2CCCC2CO)nn1-c1ccccc1,test,5,1,1,103797
pos,POS-C027939,Cc1nc(NC(CO)CO)ccc1Br,test,8,1,1,441532
pos,POS-C027947,Cc1nc(NC2CN(c3ccccn3)C2)cc(C(F)(F)F)n1,test,5,1,1,61110
pos,POS-C027951,Cc1nc(NCCC2CC(C)OC(C)C2)cc(-c2ccccn2)n1,test,6,1,1,268779
pos,POS-C027960,Cc1nc(NCCn2cccn2)c2cnn(C)c2n1,test,8,1,1,28050
pos,POS-C027964,Cc1nc(NCc2ccc(-c3cccc(Cl)c3C)o2)n[nH]1,test,8,1,1,89465
pos,POS-C027968,Cc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)[C@H](C)N2C,test,8,1,1,284310
pos,POS-C027971,Cc1nc(Nc2ccc(Cl)cc2)sc1C(=O)c1ccncc1,test,6,1,1,117211
pos,POS-C027975,Cc1nc(Nc2ccc(F)cn2)sc1C(=O)NCCc1ccc(Cl)cc1,test,5,1,1,203025
pos,POS-C028001,Cc1nc(SCC(=O)Nc2ccc3c(c2)OCO3)oc1C,test,8,1,1,61770
pos,POS-C028002,Cc1nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)oc1C,test,8,1,1,59245
pos,POS-C028007,Cc1nc(SCC(=O)Nc2ccccn2)n(-c2ccccc2)c1C,test,8,1,1,211835
pos,POS-C028016,Cc1nc([C@@H]2CC[C@H](CNC(=O)c3cnn(C)c3C)O2)n[nH]1,test,8,1,1,76149
pos,POS-C028017,Cc1nc([C@@H]2CN(S(=O)(=O)N3CCCCC3)C[C@H]2C2CC2)n[nH]1,test,8,1,1,515232
pos,POS-C028022,Cc1nc2c(=O)n(C)c(=O)nc-2n(C)n1,test,5,1,1,438834
pos,POS-C028025,Cc1nc2c(C(=O)NC3(c4ccccc4)CCC3)cccc2o1,test,5,1,1,245960
pos,POS-C028033,Cc1nc2c(NCc3cccc(S(C)(=O)=O)c3)nccn2c1-c1ccc(O)c(F)c1,test,5,1,1,306791
pos,POS-C028039,Cc1nc2c([nH]1)CC(C(=O)NCCCN1CCOCC1)CC2,test,5,1,1,465197
pos,POS-C028041,Cc1nc2c([nH]1)CC(C(=O)O)CC2,test,8,1,1,440984
pos,POS-C028056,Cc1nc2c(c(N3CCN(c4ncnc5nc[nH]c45)CC3)n1)CCC2,test,5,1,1,181775
pos,POS-C028064,Cc1nc2c(o1)CCCC2N[C@@H](C)c1ccccc1Cl,test,5,1,1,136649
pos,POS-C028065,Cc1nc2c(o1)c1c3c(ccc1c1occ(C)c21)C(C)(C)CCC3,test,4,1,1,542058
pos,POS-C028066,Cc1nc2c(s1)CCCC2C(=O)O,test,8,1,1,440447
pos,POS-C028067,Cc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1/N=C/c1ccc(Cl)cc1,test,5,1,1,238888
pos,POS-C028068,Cc1nc2c3ccccc3[nH]n2c(=O)c1CCC(=O)Nc1cnn(C)c1,test,8,1,1,212014
pos,POS-C028071,Cc1nc2cc(-c3noc(-c4ccccc4C(F)(F)F)n3)ccc2o1,test,6,1,1,155636
pos,POS-C028087,Cc1nc2cc(NC(=O)C(CC(C)C)n3cccc3)ccc2n1CCCN(C)C,test,8,1,1,360650
pos,POS-C028089,Cc1nc2cc(NC(=O)CSc3ccc(F)cc3)ccc2s1,test,8,1,1,461333
pos,POS-C028092,Cc1nc2cc(NC(=O)Nc3cccc(C(F)(F)F)c3)ccc2n1C,test,8,1,1,161794
pos,POS-C028093,Cc1nc2cc(NC(=O)c3cc4c(nn3)CCC4)ccc2s1,test,5,1,1,121704
pos,POS-C028094,Cc1nc2cc(NC(=O)c3ccc(F)c(C)n3)ccc2s1,test,5,1,1,83791
pos,POS-C028101,Cc1nc2cc[nH]n2c(=O)c1CC(=O)NC1CCOc2c(Cl)cccc21,test,5,1,1,205944
pos,POS-C028105,Cc1nc2ccc(C(=O)NC3CCN(C4CCN(C)CC4)C3)cc2s1,test,7,1,1,269394
pos,POS-C028110,Cc1nc2ccc(C(=O)O)cc2o1,test,5,1,1,444923
pos,POS-C028112,Cc1nc2ccc(Cl)cn2c(=O)c1NC(=O)C(c1ccccc1)c1ccccc1,test,5,1,1,348024
pos,POS-C028116,Cc1nc2ccc(NC(=O)CC3(n4cccc4)CCOCC3)cc2[nH]1,test,8,1,1,260069
pos,POS-C028124,Cc1nc2ccc(NC(=O)c3cncnc3)cn2n1,test,5,1,1,448964
pos,POS-C028125,Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O,test,8,1,1,541738
pos,POS-C028133,Cc1nc2ccccc2c(=O)n1-c1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,test,5,1,1,491521
pos,POS-C028139,Cc1nc2ccccc2c(=O)n1CC1CCN(C2CCN(CC(F)(F)F)C2=O)CC1,test,8,1,1,319586
pos,POS-C028155,Cc1nc2ccccc2n1C1CN(C(=O)CSC2CCCC2)C1,test,8,1,1,228826
pos,POS-C028164,Cc1nc2ccccc2n1C1CN(c2cc(C(F)(F)F)ccn2)C1,test,8,1,1,161747
pos,POS-C028166,Cc1nc2ccccc2n1C1CN(c2ccnc3ccccc23)C1,test,8,1,1,278148
pos,POS-C028172,Cc1nc2ccccc2n1CC(=O)N1CC(=O)NCC1(C)C,test,8,1,1,519365
pos,POS-C028179,Cc1nc2ccccc2nc1C(=O)O,test,5,1,1,8174
pos,POS-C028180,Cc1nc2ccccc2nc1CSc1ncnc2nc[nH]c12,test,8,1,1,84470
pos,POS-C028181,Cc1nc2ccccc2nc1N1CC(Cn2cc(Cl)cn2)C1,test,8,1,1,125830
pos,POS-C028183,Cc1nc2ccccc2nc1N1CCC(N(C)S(C)(=O)=O)C1,test,8,1,1,106479
pos,POS-C028199,Cc1nc2ccccn2c1C(=O)N1CCC(c2cccs2)CC1,test,6,1,1,214275
pos,POS-C028201,Cc1nc2ccccn2c1C(=O)NNS(=O)(=O)c1ccc(C(C)(C)C)cc1,test,5,1,1,260326
pos,POS-C028202,Cc1nc2ccccn2c1CNC(=O)NCC1Cc2ccccc21,test,8,1,1,253542
pos,POS-C028203,Cc1nc2ccnn2c(C)c1C(=O)N1CCCC(c2ccccc2)CC1,test,8,1,1,318086
pos,POS-C028215,Cc1nc2n(n1)CC(NC(=O)COc1ccccc1)CC2,test,8,1,1,100072
pos,POS-C028217,Cc1nc2n(n1)CC(NC(=O)N1CCCC1c1ccc(Cl)c(Cl)c1)CC2,test,5,1,1,219998
pos,POS-C028218,Cc1nc2n(n1)CC(NC(=O)N1CC[C@@H](Oc3ccncc3)C1)CC2,test,5,1,1,189038
pos,POS-C028227,Cc1nc2nc(SCC(=O)Nc3ccc(F)cc3)[nH]c(=O)c2nc1C,test,5,1,1,120870
pos,POS-C028229,Cc1nc2nccc(C(=O)NC3CC(c4ccc(Cl)cc4)C3)c2[nH]1,test,5,1,1,205767
pos,POS-C028230,Cc1nc2ncccc2c(=O)n1-c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,test,10,1,2,328097
pos,POS-C028234,Cc1nc2ncnn2c(N2CC3C(=O)N(C)C(=O)C3C2)c1C,test,6,1,1,67511
pos,POS-C028241,Cc1nc2onc(C)c2c(C)c1CCC(=O)O,test,8,1,1,450005
pos,POS-C028261,Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C,test,3,1,1,222177
pos,POS-C028273,Cc1ncc(C(=O)O)[nH]1,test,5,1,1,557195
pos,POS-C028280,Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2,test,5,1,1,366347
pos,POS-C028285,Cc1ncc(CNC(=O)c2ccc(-n3cnnn3)cc2Cl)s1,test,5,1,1,36681
pos,POS-C028289,Cc1ncc(CO)c(C=O)c1O,test,5,1,1,439185
pos,POS-C028295,Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,test,13,1,1,519031
pos,POS-C028297,Cc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N2C[C@@H](C)N(CC4CCOCC4)C[C@@H]2C)C3(C)C)n1,test,5,1,1,382473
pos,POS-C028303,Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1,test,14,1,1,402335
pos,POS-C028307,Cc1ncc(OC[C@@]2(c3cccc(F)c3)C[C@H]2C(=O)Nc2ccc(F)cn2)c(C)n1,test,16,1,1,544815
pos,POS-C028311,Cc1ncc([N+](=O)[O-])cc1C(=O)N1CC(c2ccccc2)OCC1(C)C,test,5,1,1,479709
pos,POS-C028319,Cc1ncc([N+](=O)[O-])n1CCc1ccncc1,test,8,1,1,13630
pos,POS-C028325,Cc1ncc2c(n1)CCN(C(=O)C1(c3cccc(F)c3)CCCC1)C2,test,5,1,1,286465
pos,POS-C028327,Cc1ncc2n1CCC(C(=O)O)C2,test,6,1,1,440978
pos,POS-C028331,Cc1nccc(CCC(=O)O)n1,test,8,1,1,434932
pos,POS-C028333,Cc1nccc(CNC(=O)NC(C)c2cc(F)ccc2N(C)C)n1,test,8,1,1,186325
pos,POS-C028343,Cc1nccc(NC(=O)N2CCC(c3nccs3)CC2)n1,test,5,1,1,454576
pos,POS-C028356,Cc1nccc(OC2CCN(C(=O)CNC(=O)OCc3ccccc3)C2)n1,test,8,1,1,260484
pos,POS-C028357,Cc1nccc(OC2CCN(C(=O)NCc3ccc(F)cc3)CC2)n1,test,8,1,1,220638
pos,POS-C028360,Cc1nccc(OC2CCN(C(=O)c3cc(-c4ccco4)[nH]n3)C2)n1,test,8,1,1,169146
pos,POS-C028361,Cc1nccc(OC2CCN(C(=O)c3ccccc3C(=O)c3ccccc3)CC2)n1,test,8,1,1,364627
pos,POS-C028362,Cc1nccc(OC2CCN(C(=O)c3nc4ccccc4s3)C2)n1,test,8,1,1,522802
pos,POS-C028363,Cc1nccc2c1[nH]c1ccccc12,test,5,1,1,21938
pos,POS-C028371,Cc1nccn1-c1cc(N2CCC3(CC2)OCCO3)nc2ccnn12,test,5,1,1,181647
pos,POS-C028378,Cc1nccn1-c1ccc(C(=O)N(Cc2ccccc2)c2ccccn2)nn1,test,7,1,1,305798
pos,POS-C028384,Cc1nccn1-c1ncccc1CNC(=O)C1(c2ccccc2Cl)CCOCC1,test,7,1,1,490064
pos,POS-C028399,Cc1nccn1CC1CN(S(=O)(=O)c2ccc3c(c2)CCCC3)C1,test,5,1,1,227869
pos,POS-C028405,Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,test,16,1,1,538849
pos,POS-C028411,Cc1ncn(CC(=O)N2CCCC(Oc3ncccn3)C2)c(=O)c1C,test,8,1,1,525818
pos,POS-C028415,Cc1ncn(CC(=O)NCc2cncc(-c3ccco3)c2)c(=O)c1C,test,5,1,1,529399
pos,POS-C028427,Cc1ncnc(N(C)C2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)c1F,test,5,1,1,468548
pos,POS-C028429,Cc1ncnc(N2CC(N3CCc4sccc4C3)C2)c1C,test,8,1,1,144258
pos,POS-C028440,Cc1ncnc(N2CCN(C(=O)COc3cccc(Cl)c3)CC2)c1F,test,4,1,1,170130
pos,POS-C028442,Cc1ncnc(N2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)c1F,test,8,1,1,472673
pos,POS-C028445,Cc1ncnc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)c1F,test,8,1,1,129460
pos,POS-C028446,Cc1ncnc(N2CCN(C(=O)c3c(C)nn(C)c3C)CC2)c1F,test,8,1,1,145219
pos,POS-C028449,Cc1ncnc(N2CCN(C(=O)c3cc4ccccc4o3)CC2)c1F,test,8,1,1,206661
pos,POS-C028452,Cc1ncnc(N2CCN(C(=O)c3nccc4ccccc34)CC2)c1F,test,8,1,1,245791
pos,POS-C028457,Cc1ncnc(N2CCN(c3ccc(C(F)(F)F)nc3)CC2)c1C,test,5,1,1,462499
pos,POS-C028458,Cc1ncnc(N2CCN(c3ccnc(N4CCCC4)n3)CC2)c1C,test,6,1,1,234162
pos,POS-C028473,Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)cc1,test,8,1,1,396308
pos,POS-C028479,Cc1ncsc1C(=O)N1CCC(CC(=O)O)CC1,test,5,1,1,29430
pos,POS-C028484,Cc1ncsc1C(=O)N1C[C@@H](C(=O)O)[C@H](c2ccccc2)C1,test,5,1,1,127203
pos,POS-C028486,Cc1ncsc1C(=O)N[C@H](C(=O)O)C(C)(C)C,test,8,1,1,17428
pos,POS-C028512,Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,test,10,1,2,546818
pos,POS-C028515,Cc1nn(-c2cccc(Cl)c2)c(C(F)F)c1C(=O)O,test,8,1,1,506518
pos,POS-C028522,Cc1nn(-c2ccccc2)c(C)c1/C=N/NC(=O)c1ccccn1,test,8,1,1,528833
pos,POS-C028528,Cc1nn(-c2ccccc2)c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCc3ccccc3C2)CC1,test,8,1,1,387249
pos,POS-C028535,Cc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)NC(c1cccs1)N3,test,8,1,1,240671
pos,POS-C028539,Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCOCC3)cc12,test,8,1,1,167486
pos,POS-C028555,Cc1nn(-c2nc3ccccc3n2C)c2c1C(c1cccc(F)c1F)CC(=O)N2,test,5,1,1,304062
pos,POS-C028568,Cc1nn(C(C)C)c(C)c1NS(=O)(=O)c1ccc(Br)cc1,test,8,1,1,70633
pos,POS-C028577,Cc1nn(C(F)F)c(C)c1CC(=O)NCCC1CCN(C)CC1,test,8,1,1,154022
pos,POS-C028581,Cc1nn(C)c(-n2ccnc2C)c1C(=O)N[C@@H](C)CN(C)C,test,8,1,1,114010
pos,POS-C028591,Cc1nn(C)c(C(=O)NNC(=O)c2ccc3c(c2)OCO3)c1Cl,test,5,1,1,59100
pos,POS-C028592,Cc1nn(C)c(C(=O)NNC(=S)NC2CCCCC2)c1Cl,test,5,1,1,508333
pos,POS-C028594,Cc1nn(C)c(C(F)F)c1C(=O)O,test,8,1,1,433666
pos,POS-C028611,Cc1nn(C)c(C)c1C(=O)NCCc1ccc(-c2cccs2)s1,test,8,1,1,176696
pos,POS-C028616,Cc1nn(C)c(C)c1C(=O)NCc1nccnc1-c1ccsc1,test,8,1,1,132172
pos,POS-C028618,Cc1nn(C)c(C)c1C(=O)Nc1ccc(F)c(C(=O)O)c1,test,8,1,1,61286
pos,POS-C028619,Cc1nn(C)c(C)c1C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,test,8,1,1,104223
pos,POS-C028624,Cc1nn(C)c(C)c1CC(=O)N(CC(=O)O)CC1CC1,test,8,1,1,76838
pos,POS-C028626,Cc1nn(C)c(C)c1CC(=O)O,test,9,1,1,558537
pos,POS-C028633,Cc1nn(C)c(C)c1CNC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(Cl)cc1,test,5,1,1,350496
pos,POS-C028639,Cc1nn(C)c(C)c1OCC(=O)O,test,8,1,1,435815
pos,POS-C028640,Cc1nn(C)c(C)c1S(=O)(=O)N(C)C1CN(c2ccccn2)C1,test,8,1,1,460102
pos,POS-C028648,Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(COc2cc(-c3ccccc3)ncn2)CC1,test,8,1,1,342506
pos,POS-C028656,Cc1nn(C)c(C)c1S(=O)(=O)NC1CCN(C2CCOCC2)C1,test,8,1,1,114909
pos,POS-C028657,Cc1nn(C)c(C)c1S(=O)(=O)NC1CN(c2cnccn2)C1,test,8,1,1,452407
pos,POS-C028659,Cc1nn(C)c(C)c1S(=O)(=O)NCC1(O)CCCc2occc21,test,5,1,1,108890
pos,POS-C028664,Cc1nn(C)c2c1C(c1ccc(C(F)(F)F)cc1)C(C#N)=C(N)O2,test,5,1,1,119034
pos,POS-C028683,Cc1nn(C)cc1-c1nc2ncc(Cl)c(N3CCN(Cc4ccc(Cl)cc4)CC3)c2[nH]1,test,8,1,1,490038
pos,POS-C028685,Cc1nn(C)cc1/C=N/NC(=O)c1ccc(Cn2cc(Cl)cn2)cc1,test,5,1,1,166382
pos,POS-C028688,Cc1nn(C)cc1C(=O)Nc1ccn(Cc2c(F)cccc2Cl)n1,test,8,1,1,122487
pos,POS-C028695,Cc1nn(C)cc1CN(C)C(=O)COc1ccc2ccccc2c1,test,8,1,1,255985
pos,POS-C028698,Cc1nn(C)cc1CN1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21,test,8,1,1,223734
pos,POS-C028702,Cc1nn(C)cc1S(=O)(=O)NC(=O)CC1CCC(C)(C)CC1,test,5,1,1,114366
pos,POS-C028707,Cc1nn(C2CCOCC2)cc1C(=O)O,test,8,1,1,4426
pos,POS-C028711,Cc1nn(C2CCS(=O)(=O)C2)c2ncc(-c3ccncc3)cc12,test,8,1,1,127955
pos,POS-C028726,Cc1nn(CC(=O)O)c(C)c1Cl,test,8,1,1,434163
pos,POS-C028729,Cc1nn(CC(=O)O)cc1-c1ccccc1,test,8,1,1,24221
pos,POS-C028734,Cc1nn(CC(F)(F)F)c(C)c1CC(=O)NCC1CCCN(C)C1,test,7,1,1,153406
pos,POS-C028736,Cc1nn(CC(F)(F)F)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,test,5,1,1,516265
pos,POS-C028742,Cc1nn(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)c(C)c1Br,test,5,1,1,94790
pos,POS-C028754,Cc1nn(CCNC(=O)c2c(-c3ccccc3Cl)noc2C)c(C)c1-c1ccco1,test,8,1,1,332456
pos,POS-C028759,Cc1nn(CCNC(=O)c2ccccc2C(F)(F)F)c(C)c1-c1cccs1,test,8,1,1,245272
pos,POS-C028762,Cc1nn(CCNC(=O)c2ccccc2SC(F)F)c(C)c1-c1ccco1,test,5,1,1,248572
pos,POS-C028777,Cc1nn(CCO)c(C)c1C(=O)O,test,9,1,1,435806
pos,POS-C028788,Cc1nn(Cc2cccc(C(=O)N/N=C/c3cccc4cccnc34)c2)c(C)c1Cl,test,8,1,1,348874
pos,POS-C028795,Cc1nn(Cc2ccccc2Cl)c(C)c1NC(=O)C(F)(F)F,test,8,1,1,58753
pos,POS-C028801,Cc1nn2c(CNC3CCOC4(CCOCC4)C3)c(C)nc2s1,test,5,1,1,521141
pos,POS-C028817,Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCCC(C)C2)o1,test,13,1,1,111211
pos,POS-C028829,Cc1nnc(-c2ccc(S(=O)(=O)NCc3ccco3)o2)o1,test,5,1,1,22776
pos,POS-C028832,Cc1nnc(-c2ccc3ccn(CC(=O)Nc4ccccc4F)c3c2)o1,test,8,1,1,240115
pos,POS-C028834,Cc1nnc(-c2cccc(Cl)c2)nc1N1CCC(C)CC1,test,12,1,2,136856
pos,POS-C028838,Cc1nnc(-c2sc(NC(=O)[C@H](C(C)C)n3c(=O)[nH]c4ccccc4c3=O)nc2C)o1,test,5,1,1,283683
pos,POS-C028845,Cc1nnc(C2CCCN(c3nccc(C(F)(F)F)n3)C2)o1,test,8,1,1,41583
pos,POS-C028853,Cc1nnc(CCC(=O)O)n1C,test,8,1,1,431299
pos,POS-C028855,Cc1nnc(CN2CC3CN(c4ccc(C#N)cn4)CC3C2)o1,test,8,1,1,518372
pos,POS-C028857,Cc1nnc(CN2CCC(Oc3ccncc3Br)C2)n1C,test,5,1,1,70649
pos,POS-C028868,Cc1nnc(CNCCN2C(=O)c3cccc4c(N(C)C)ccc(c34)C2=O)s1,test,16,1,1,285412
pos,POS-C028871,Cc1nnc(Cc2ccc(C(=O)N3CCCC3)cc2)o1,test,5,1,1,96263
pos,POS-C028877,Cc1nnc(N2CC(NC(=O)C3(c4ccc(F)cc4)CC3)C2)s1,test,8,1,1,130639
pos,POS-C028883,Cc1nnc(N2CC(NC(=O)Cc3cn(C)c4ccccc34)C2)s1,test,9,1,1,177702
pos,POS-C028885,Cc1nnc(N2CC(NC(=O)Nc3cccc(Cl)c3)C2)s1,test,8,1,1,41286
pos,POS-C028887,Cc1nnc(N2CC(NC(=O)c3c(F)cccc3F)C2)s1,test,8,1,1,37992
pos,POS-C028888,Cc1nnc(N2CC(NC(=O)c3cc(F)cc(Cl)c3)C2)s1,test,8,1,1,507052
pos,POS-C028898,Cc1nnc(N2CC(Nc3ncc(C(F)(F)F)cc3Cl)C2)s1,test,8,1,1,505238
pos,POS-C028905,Cc1nnc(N2CCC3CN(c4ccc(C(F)(F)F)cn4)CC32)s1,test,5,1,1,457228
pos,POS-C028907,Cc1nnc(N2CCCC(N3CCCC3=O)C2)o1,test,8,1,1,31551
pos,POS-C028916,Cc1nnc(N2C[C@@H](C)N(CCO)[C@@H](C)C2)nc1C,test,8,1,1,508513
pos,POS-C028938,Cc1nnc(SC(C(=O)O)c2ccccc2)c2ccccc12,test,5,1,1,465856
pos,POS-C028951,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)[C@H]3SC2)s1,test,13,1,1,201215
pos,POS-C028961,Cc1nnc2c(N3CC(Cn4cc(Cl)cn4)C3)nccn12,test,5,1,1,507339
pos,POS-C028971,Cc1nnc2c(N3CCOC(C(=O)N4CCSCC4)C3)nccn12,test,8,1,1,107333
pos,POS-C028983,Cc1nnc2ccc(C(=O)O)cn12,test,8,1,1,438030
pos,POS-C028985,Cc1nnc2ccc(N3CC(Cn4nc5c(cc4=O)CCC5)C3)nn12,test,8,1,1,177833
pos,POS-C028988,Cc1nnc2ccc(N3CC4CN(C(=O)Cc5cccc(C(F)(F)F)c5)CC4C3)nn12,test,6,1,1,310606
pos,POS-C028990,Cc1nnc2ccc(N3CC4CN(c5cccnc5C#N)CC4C3)nn12,test,5,1,1,473353
pos,POS-C028999,Cc1nnc2ccc(NCC(c3ccco3)N3CCCCC3)nn12,test,5,1,1,188950
pos,POS-C029011,Cc1nnc2n1CC(C(=O)O)CC2,test,8,1,1,435351
pos,POS-C029013,Cc1nnc2n1CC(NC(=O)Nc1cccc(CN3CCCCC3=O)c1)CC2,test,8,1,1,540401
pos,POS-C029021,Cc1nnc2sc(-c3cccc(NC(=O)c4cccnc4)c3)nn12,test,5,1,1,515574
pos,POS-C029022,Cc1nnc2sc(-c3cnn(-c4ccccn4)c3C(F)(F)F)nn12,test,8,1,1,453027
pos,POS-C029023,Cc1nnc2sc(=C(O)c3ccc(F)cc3)c(=O)n2c1=O,test,5,1,1,54339
pos,POS-C029024,Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C,test,8,1,1,161823
pos,POS-C029035,Cc1nnnn1-c1cc(NC(=O)NCC(O)c2ccc(F)cc2)ccc1F,test,5,1,1,163933
pos,POS-C029036,Cc1nnnn1-c1ccc(C(=O)N2CCCC2C(=O)N(C)C)c(F)c1,test,5,1,1,137605
pos,POS-C029047,Cc1nnsc1C(=O)N1CCN(c2ccccn2)CC1,test,5,1,1,43927
pos,POS-C029055,Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl,test,8,1,1,351901
pos,POS-C029065,Cc1noc(-c2cncnc2Nc2ccc(Br)c(C)c2)n1,test,16,1,2,57009
pos,POS-C029073,Cc1noc(C)c1-c1cc(O)cc(C(O)c2cccnc2)c1,test,5,1,1,164754
pos,POS-C029081,Cc1noc(C)c1-c1ccc2[nH]c(=O)n3c2c1OC[C@@H]3c1ccccn1,test,5,1,1,242133
pos,POS-C029082,Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2c1,test,7,1,1,383704
pos,POS-C029086,Cc1noc(C)c1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1,test,8,1,1,137824
pos,POS-C029088,Cc1noc(C)c1C(=O)NC1(C(=O)O)CCc2ccccc21,test,5,1,1,127490
pos,POS-C029093,Cc1noc(C)c1C(=O)NCCc1ccc(-c2cnn(C)c2)cc1,test,8,1,1,218733
pos,POS-C029099,Cc1noc(C)c1C(C)(C)NC(=O)c1ccc(Br)cn1,test,5,1,1,65065
pos,POS-C029100,Cc1noc(C)c1C(C)(C)NC(=O)c1cnn(C(C)C)c1,test,5,1,1,111031
pos,POS-C029105,Cc1noc(C)c1C(c1ccccc1)S(=O)(=O)c1ccccc1,test,8,1,1,208219
pos,POS-C029108,Cc1noc(C)c1CC(=O)N(C)CC1Cc2ccccc2CO1,test,5,1,1,224528
pos,POS-C029116,Cc1noc(C)c1CC(=O)NC1(CO)CCCC1,test,5,1,1,51109
pos,POS-C029124,Cc1noc(C)c1CC(=O)NCCn1nc(C(F)(F)F)ccc1=O,test,5,1,1,63644
pos,POS-C029125,Cc1noc(C)c1CC(=O)NCc1cc(-c2ccccc2)on1,test,8,1,1,167788
pos,POS-C029138,Cc1noc(C)c1CCC(=O)N1CCCN(C2CCOC2)CC1,test,8,1,1,196539
pos,POS-C029162,Cc1noc(C)c1CN1CCOc2ccccc2C1C(=O)O,test,5,1,1,517779
pos,POS-C029163,Cc1noc(C)c1CN1c2ccccc2N(C2CC2)S1(=O)=O,test,7,1,1,96818
pos,POS-C029165,Cc1noc(C)c1CNC(=O)Cc1cccc(Cl)c1,test,5,1,1,509674
pos,POS-C029175,Cc1noc(C)c1S(=O)(=O)N1CC(n2nc(-c3ccc(Cl)cc3)ccc2=O)C1,test,5,1,1,205963
pos,POS-C029179,Cc1noc(C)c1S(=O)(=O)NC(=O)C1CC(=O)N(C2CCCCC2)C1,test,5,1,1,151135
pos,POS-C029195,Cc1noc(C2CCCN(C(=O)NCCN3CCc4ccccc4C3)C2)n1,test,8,1,1,298177
pos,POS-C029210,Cc1noc(C2CCN(CC(=O)Nc3ccccc3C(=O)NCC(C)C)CC2)n1,test,8,1,1,325371
pos,POS-C029212,Cc1noc(C2CCN(Cc3cn(C)nc3C3CCCC3)CC2)n1,test,6,1,1,236294
pos,POS-C029213,Cc1noc(C2CN(C(=O)NCc3cccc4ccccc34)C2)n1,test,5,1,1,473114
pos,POS-C029232,Cc1noc(CNC(=O)N2CCC(C(=O)Nc3ccc4c(c3)OCO4)CC2)n1,test,5,1,1,222407
pos,POS-C029243,Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,test,13,1,1,14504
pos,POS-C029248,Cc1noc([C@H]2C[C@H](CNc3cnccn3)[C@H](O)C2)n1,test,5,1,1,47405
pos,POS-C029254,Cc1noc2nc(C(C)C)cc(C(=O)NCCc3c[nH]c4ccccc34)c12,test,5,1,1,313716
pos,POS-C029282,Cc1nsc(N2CCN(c3cc(Cl)ccc3C)CC2)n1,test,8,1,1,68086
pos,POS-C029285,Cc1nsc(N2CCN(c3nc(C(C)(C)C)nc(C)c3C)CC2)n1,test,6,1,1,196162
pos,POS-C029295,Cc1nscc1C(=O)N(CCC(=O)O)CC1CCCO1,test,5,1,1,49053
pos,POS-C029299,Cc1oc(-c2[nH]ncc2C(=O)N2CCCC2)cc1S(=O)(=O)NCCCc1ccccc1,test,8,1,1,546041
pos,POS-C029311,Cc1oc(-c2ccccc2)nc1CCNC(=O)c1cccc(C#N)c1,test,5,1,1,276641
pos,POS-C029327,Cc1oc(=O)c(C)c(O)c1C,test,8,1,1,501566
pos,POS-C029329,Cc1oc(=O)oc1COC(=O)[C@@H]1N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1(C)C,test,8,1,1,316040
pos,POS-C029336,Cc1oc(C(C)C)cc1C(=O)NCC1CCCO1,test,8,1,1,77535
pos,POS-C029341,Cc1oc(C2CC2)nc1C(=O)O,test,8,1,1,439025
pos,POS-C029343,Cc1oc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)nc1C(=O)N(C)C,test,5,1,1,224048
pos,POS-C029344,Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CCC(C(N)=O)CC4)c(C)c3cc2c1C,test,5,1,1,355898
pos,POS-C029354,Cc1oc2ncn(C)c(=O)c2c1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1,test,8,1,1,287706
pos,POS-C029361,Cc1occc(=O)c1O[C@@H]1O[C@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,test,5,1,1,193953
pos,POS-C029362,Cc1occc1-c1cc(NC(=O)N2CC3CCCCC3C2)no1,test,8,1,1,183228
pos,POS-C029366,Cc1occc1-c1nnc(SCC(=O)N2CCOCC2)o1,test,5,1,1,43709
pos,POS-C029369,Cc1occc1-c1nnc2sc(-c3cccc(N(C)C)c3)nn12,test,5,1,1,462021
pos,POS-C029383,Cc1ocnc1C(=O)NCc1c(C(=O)O)oc2ccccc12,test,5,1,1,84205
pos,POS-C029384,Cc1ocnc1C(=O)NCc1cccc(-n2ccc(C(=O)O)n2)c1,test,8,1,1,516135
pos,POS-C029385,Cc1ocnc1C(=O)NCc1nc(C(C)(C)C)cs1,test,8,1,1,46883
pos,POS-C029387,Cc1ocnc1CNc1ncnc2sc(-c3ccccc3)cc12,test,8,1,1,160125
pos,POS-C029391,Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nn1cnnc1,test,5,1,1,54638
pos,POS-C029392,Cc1onc(-c2c(Cl)cccc2Cl)c1CNc1cccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)c1,test,5,1,1,405250
pos,POS-C029393,Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1CCCC1C,test,8,1,1,170070
pos,POS-C029404,Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1,test,5,1,1,547248
pos,POS-C029418,Cc1onc(-c2cccnc2)c1C(=O)N1CCCN(C)CC1,test,8,1,1,519165
pos,POS-C029422,Cc1onc(N)c1S(=O)(=O)N1CCN(CC(C)(C)O)C(C)C1,test,8,1,1,508559
pos,POS-C029426,Cc1oncc1C(=O)NCCc1ccc(-c2cnn(C)c2)s1,test,8,1,1,94097
pos,POS-C029432,Cc1oncc1CN1CCC(N(C)c2ncc(Cl)cn2)CC1,test,5,1,1,105301
pos,POS-C029454,Cc1sc(-n2cnnn2)c(C(=O)NCCc2c[nH]c3ccccc23)c1C,test,5,1,1,212067
pos,POS-C029458,Cc1sc(=O)n(CC(=O)N2CCC(N3CCCC3)C2)c1C,test,8,1,1,514955
pos,POS-C029461,Cc1sc(C(=O)O)cc1CN1CCCC(C(C)(C)C)CC1,test,8,1,1,196820
pos,POS-C029469,Cc1sc(CC(=O)N2CCC(O)(Cc3ccncc3)CC2)nc1C(C)C,test,5,1,1,484563
pos,POS-C029476,Cc1sc(NC(=O)CCC2CCNC2)nc1-c1ccc2c(c1)CCC2,test,8,1,1,295285
pos,POS-C029503,Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@H](CC(=O)OC(C)(C)C)c1nnc(C)n1-2,test,5,1,1,354396
pos,POS-C029506,Cc1sc2ccn(C)c(=O)c2c1C(=O)NC1CCCCCC1,test,8,1,1,186641
pos,POS-C029508,Cc1sc2nc(-c3ccc(C(C)(C)C)cc3)oc(=O)c2c1C,test,5,1,1,215408
pos,POS-C029518,Cc1sc2nc(N3CCN(CC(=O)N4CCOCC4)CC3)n3ncnc3c2c1C,test,5,1,1,267902
pos,POS-C029521,Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C,test,7,1,1,455276
pos,POS-C029533,Cc1sc2ncnc(N3CCN(c4ccccc4)CC3)c2c1C,test,5,1,1,219639
pos,POS-C029548,ClCc1nn(C2CCOCC2)c2ncccc12,test,5,1,1,26244
pos,POS-C029560,Clc1ccc(-c2ccc(SCc3cccnc3)nn2)cc1,test,8,1,1,460779
pos,POS-C029564,Clc1ccc(-c2nc(NCc3cccnc3)c3ccccc3n2)cc1,test,6,1,1,274438
pos,POS-C029574,Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,test,16,1,1,118407
pos,POS-C029583,Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,test,13,1,1,532883
pos,POS-C029610,Clc1ccc(N2CCN(c3ccc4nncn4n3)CC2)cc1,test,8,1,1,89585
pos,POS-C029611,Clc1ccc(N2CCN(c3ccnc(C4CC4)n3)CC2)cc1,test,5,1,1,523850
pos,POS-C029624,Clc1ccc(OCc2ccccc2)c(CNCc2ccncc2)c1,test,8,1,1,279138
pos,POS-C029632,Clc1ccc2c(NCCCCN3CCOCC3)ncnc2c1,test,5,1,1,144862
pos,POS-C029635,Clc1ccc2c(c1)C(c1ccccc1Cl)=NCc1nncn1-2,test,5,1,1,460577
pos,POS-C029637,Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,test,16,1,1,248147
pos,POS-C029641,Clc1ccc2nc(-c3cccc(Br)c3)[nH]c2c1,test,12,1,2,54094
pos,POS-C029648,Clc1ccc2ncnc(N3C4CCC3c3cn[nH]c3C4)c2c1,test,16,1,2,120129
pos,POS-C029660,Clc1cccc(-c2nnc(-c3ccc4c(c3)OCCO4)o2)c1,test,8,1,1,116347
pos,POS-C029675,Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1,test,5,1,1,460683
pos,POS-C029682,Clc1cccc(Cl)c1NC1=NCCN1,test,25,1,1,445965
pos,POS-C029690,Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1,test,5,1,1,273957
pos,POS-C029691,Clc1cccc2c(-c3nnnn3-c3ccc4ccccc4c3)c[nH]c12,test,13,1,2,238654
pos,POS-C029694,Clc1ccccc1-c1csc2ncnc(NC3CC3)c12,test,8,1,1,83373
pos,POS-C029702,Clc1ccccc1C1CC(c2ccco2)n2ncnc2N1,test,8,1,1,512363
pos,POS-C029706,Clc1ccccc1COc1ccc(CNCC2CCNCC2)cc1,test,5,1,1,294324
pos,POS-C029716,Clc1ccccc1OC1CCN(c2cnccn2)CC1,test,8,1,1,91986
pos,POS-C029722,Clc1cnc(NC2CN(c3ncnc4ccsc34)C2)nc1,test,8,1,1,451117
pos,POS-C029729,Clc1cnc(OC2CCN(c3ncnc4c3CCCC4)CC2)nc1,test,8,1,1,178710
pos,POS-C029732,Clc1cnccc1N1CC(N2CCc3sccc3C2)C1,test,8,1,1,92241
pos,POS-C029746,Clc1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)CC3)cc2n1,test,10,1,1,268154
pos,POS-C029750,Cn1/c(=N/NC(=O)Nc2ccc(Cl)cc2)sc2ccccc21,test,5,1,1,85395
pos,POS-C029755,Cn1c(-c2cccc3cccnc23)nnc1N1CCCC1,test,6,1,1,131600
pos,POS-C029768,Cn1c(=O)[nH]c(=O)c2c1nc(N1CCc3ccccc3C1)n2Cc1ccccc1Cl,test,8,1,1,331134
pos,POS-C029786,Cn1c(=O)c(-c2nc3ccccc3[nH]2)c(Cl)c2cc(Cl)ccc21,test,8,1,1,155935
pos,POS-C029792,Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21,test,16,1,1,251653
pos,POS-C029811,Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)ccnc2n(C)c1=O,test,5,1,1,521943
pos,POS-C029812,Cn1c(=O)c2c(c3ccccc31)OC(C)(C)C=C2,test,8,1,1,91515
pos,POS-C029817,Cn1c(=O)c2c(nc(NCc3ccco3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O,test,5,1,1,242605
pos,POS-C029824,Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(CC(C)(C)C)s2)n(C)c1=O,test,8,1,1,147024
pos,POS-C029827,Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,test,10,1,1,4649
pos,POS-C029840,Cn1c(=O)c2cc(C(=O)NCC3CCCO3)sc2n(C)c1=O,test,5,1,1,69461
pos,POS-C029844,Cn1c(=O)c2cc(C(=O)Nc3ccc4c(c3)OCCO4)n(Cc3ccccc3)c2n(C)c1=O,test,5,1,1,364081
pos,POS-C029854,Cn1c(=O)c2sccc2n2c(SCc3cccc(Br)c3)nnc12,test,5,1,1,82035
pos,POS-C029856,Cn1c(=O)cc(C(=O)Nc2ccc(C(N)=O)cc2)c2ccccc21,test,5,1,1,202098
pos,POS-C029863,Cn1c(=O)cc(N2CC[C@H](NC(=O)OCC(F)(F)F)C2)[nH]c1=O,test,8,1,1,450170
pos,POS-C029868,Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21,test,4,1,1,405109
pos,POS-C029871,Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc21,test,5,1,1,283502
pos,POS-C029872,Cn1c(=O)n(C)c2nc(NC(=O)CCC(=O)N3CCC(C)(c4ccccc4)CC3)ccc21,test,8,1,1,369570
pos,POS-C029874,Cn1c(=O)n(CC(=O)O)c2ccccc21,test,8,1,1,608
pos,POS-C029879,Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(Cl)c1)n2Cc1ccc(Cl)cc1,test,5,1,1,489293
pos,POS-C029894,Cn1c(C(=O)N2CCN(c3ccncc3)CC2)c[nH]c1=O,test,8,1,1,69717
pos,POS-C029895,Cn1c(C(=O)N2CCOCC2CCO)ccc1-c1ccc(F)cc1,test,8,1,1,474663
pos,POS-C029896,Cn1c(C(=O)NC2CCCCCC2)cc2sc(Cl)cc21,test,5,1,1,514137
pos,POS-C029910,Cn1c(C(=O)O)cc2ccccc2c1=O,test,8,1,1,21136
pos,POS-C029925,Cn1c(C(F)F)nc2cc(C(=O)N3CCCS(=O)(=O)CC3)ccc21,test,5,1,1,513624
pos,POS-C029933,Cn1c(C2CC(=O)N(c3ccc(F)cc3)C2)nc2ccccc21,test,8,1,1,203719
pos,POS-C029941,Cn1c(CCC(=O)O)nc(=O)c2ccccc21,test,8,1,1,24419
pos,POS-C029945,Cn1c(CCNC(=O)C23CC4CC(CC(C4)C2)C3)nc2ccc(F)cc21,test,7,1,1,321405
pos,POS-C029948,Cn1c(CCNC(=O)c2ccc(F)cn2)nnc1-c1ccccc1,test,7,1,1,164324
pos,POS-C029964,Cn1c(CNC(=O)N2CCC(F)(F)C(CO)C2)nc2cccc(Cl)c21,test,8,1,1,136633
pos,POS-C029973,Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S,test,5,1,1,10889
pos,POS-C029983,Cn1c(N2CC3CN(Cc4ccccc4)CC3C2)cc(=O)n(C)c1=O,test,8,1,1,265305
pos,POS-C030012,Cn1c(NC(=O)c2ccc(Br)o2)cc(=O)n(C)c1=O,test,5,1,1,10070
pos,POS-C030036,Cn1c(SCCOc2ccc(Cl)cc2)nnc1-c1ccco1,test,8,1,1,86883
pos,POS-C030037,Cn1c(SCCc2ccccc2)nc2ccsc2c1=O,test,8,1,1,88163
pos,POS-C030039,Cn1c(SCc2c(F)cccc2Cl)nc2ccsc2c1=O,test,5,1,1,55197
pos,POS-C030043,Cn1c(SCc2ccccc2Cl)nc2c(c1=O)SCC2,test,5,1,1,59012
pos,POS-C030047,Cn1c(SCc2nc3ccccc3[nH]2)nc(=O)c2ccccc21,test,8,1,1,160188
pos,POS-C030050,Cn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccncc1,test,8,1,1,36289
pos,POS-C030056,Cn1c2c(s/c1=N/C(=O)c1ccco1)CCc1ccccc1-2,test,16,1,2,465826
pos,POS-C030059,Cn1c2ccccc2c2nnc(SCC(=O)N3CCCCC3)nc21,test,5,1,1,177668
pos,POS-C030064,Cn1cc(-c2cc(CNC(=O)Cc3ccc(F)cc3F)ccn2)cn1,test,6,1,1,203488
pos,POS-C030066,Cn1cc(-c2cc(CNC(=O)Cn3ncccc3=O)ccn2)cn1,test,8,1,1,516965
pos,POS-C030068,Cn1cc(-c2cc(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3F)ccn2)cn1,test,8,1,1,383398
pos,POS-C030069,Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ccccc2c1=O,test,5,1,1,311994
pos,POS-C030077,Cn1cc(-c2ccc(CCNC(=O)CCC(F)(F)F)s2)cn1,test,8,1,1,509940
pos,POS-C030080,Cn1cc(-c2ccc(CCNC(=O)Cc3ccsc3)cc2)cn1,test,8,1,1,214338
pos,POS-C030086,Cn1cc(-c2ccc(CCNC(=O)c3cn(C)nn3)cc2)cn1,test,8,1,1,518359
pos,POS-C030099,Cn1cc(-c2ccc3c(c2)ncn3-c2cc(NS(=O)(=O)C3CC3)cc(-c3ccc(F)cc3F)c2)cn1,test,8,1,1,383377
pos,POS-C030105,Cn1cc(-c2ccccc2)cc1C(=O)NCCCN1CCOCC1,test,8,1,1,266919
pos,POS-C030113,Cn1cc(-c2cccs2)nc1CCNC(=O)c1ccsc1,test,16,1,2,91026
pos,POS-C030138,Cn1cc(-c2cncc(C(=O)O)c2)cn1,test,8,1,1,9485
pos,POS-C030144,Cn1cc(-c2nc(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)cs2)cn1,test,8,1,1,257491
pos,POS-C030146,Cn1cc(-c2nc(C(=O)O)cs2)cn1,test,8,1,1,438177
pos,POS-C030151,Cn1cc(-c2ncccc2C(=O)N2CCC(c3ccnn3C)CC2)cn1,test,8,1,1,260671
pos,POS-C030160,Cn1cc(-c2nn(C)cc2C(=O)Nc2ccc(F)c(C3CC3)c2)cn1,test,8,1,1,209734
pos,POS-C030164,Cn1cc(-c2noc(C3(Cc4ccc(F)cc4)CC3)n2)c(=O)[nH]c1=O,test,5,1,1,162039
pos,POS-C030168,Cn1cc(/C=C/C(=O)c2cccc(F)c2)cc1/C=C/C(=O)NO,test,5,1,1,161897
pos,POS-C030170,Cn1cc(/C=N/NC(=O)C(O)c2ccccc2)c2ccccc21,test,13,1,1,206853
pos,POS-C030172,Cn1cc(/C=N/NC(=O)c2cccc3cc[nH]c23)c2ccccc21,test,8,1,1,241971
pos,POS-C030173,Cn1cc(/C=N/NC(=O)c2nc(-c3ccccc3)n(-c3ccccc3)n2)c2ccccc21,test,8,1,1,373827
pos,POS-C030184,Cn1cc(C(=O)N2CC(Oc3ccnc(C(F)(F)F)c3)C2)nn1,test,8,1,1,38116
pos,POS-C030218,Cn1cc(C(=O)NS(=O)(=O)CC2CCCCO2)ccc1=O,test,5,1,1,49084
pos,POS-C030219,Cn1cc(C(=O)N[C@@H]2C[C@H]2c2ccc(Br)c(F)c2)c2ccccc2c1=O,test,5,1,1,275075
pos,POS-C030223,Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O,test,5,1,1,478012
pos,POS-C030226,Cn1cc(C(=O)Nc2ccncc2)c(C2CCOCC2)n1,test,8,1,1,100085
pos,POS-C030227,Cn1cc(C(=O)Nc2cnn(CCN3CCOCC3)c2)c(C(C)(C)C)n1,test,8,1,1,237128
pos,POS-C030234,Cn1cc(C(=O)O)c(-c2ccncc2)n1,test,6,1,1,9359
pos,POS-C030243,Cn1cc(C(=O)O)c(C2CCCN(S(=O)(=O)c3ccoc3)C2)n1,test,5,1,1,69530
pos,POS-C030244,Cn1cc(C(=O)O)c(C2CCOC2)n1,test,5,1,1,441254
pos,POS-C030248,Cn1cc(C(=O)O)c2ccccc2c1=O,test,5,1,1,21201
pos,POS-C030263,Cn1cc(C2=CCCN(S(=O)(=O)c3ccccn3)C2)cn1,test,5,1,1,67044
pos,POS-C030268,Cn1cc(C2CCCCN2C(=O)c2cn(-c3cccc(Cl)c3)cn2)cn1,test,8,1,1,251355
pos,POS-C030275,Cn1cc(C2CN(C(=O)NCc3ccc(CO)c(F)c3)CCO2)cn1,test,8,1,1,525449
pos,POS-C030280,Cn1cc(CC(=O)N2CC(Cn3cc(Cl)cn3)C2)c2ccccc21,test,16,1,1,212643
pos,POS-C030284,Cn1cc(CC(=O)N2CCC(c3ccc4cccnc4n3)CC2)c2ccccc21,test,5,1,1,365669
pos,POS-C030287,Cn1cc(CC(=O)NC2CCN(CC(F)(F)F)CC2)cn1,test,8,1,1,49971
pos,POS-C030291,Cn1cc(CC(=O)O)cn1,test,8,1,1,430519
pos,POS-C030292,Cn1cc(CC(NS(=O)(=O)c2ccc(F)cc2F)C(=O)O)cn1,test,5,1,1,451265
pos,POS-C030293,Cn1cc(CC(O)C(=O)O)cn1,test,8,1,1,558032
pos,POS-C030302,Cn1cc(CCNC(=O)NC2CCC(CO)CC2)c2ccc(Cl)cc21,test,5,1,1,268113
pos,POS-C030307,Cn1cc(CN2CCC(C(=O)N3CCCC3)C2)nn1,test,8,1,1,52244
pos,POS-C030311,Cn1cc(CN2CCN(C(=O)C3CCCO3)CC2)c(C2CCCC2)n1,test,6,1,1,481111
pos,POS-C030318,Cn1cc(CNCC2CCN(c3ncc(C(=O)NO)cn3)CC2)c2ccccc21,test,5,1,1,322290
pos,POS-C030320,Cn1cc(CNc2cccc(CN3CCCC3=O)c2)c(-c2cc(F)ccc2F)n1,test,8,1,1,333581
pos,POS-C030326,Cn1cc(Cl)c(CCC(=O)O)n1,test,5,1,1,434176
pos,POS-C030329,Cn1cc(Cl)cc1C(=O)Nc1ccc(CCO)cc1,test,5,1,1,509679
pos,POS-C030337,Cn1cc(N2CC(C(=O)O)CC2=O)cn1,test,8,1,1,440194
pos,POS-C030340,Cn1cc(N2CCC(N3CCC(O)C(C)(C)C3)C2=O)cn1,test,8,1,1,113753
pos,POS-C030347,Cn1cc(NC(=O)C(c2ccccc2)c2ccccc2)cn1,test,8,1,1,206723
pos,POS-C030350,Cn1cc(NC(=O)N2CCCC(CS(C)(=O)=O)C2)c(C2CCCCC2)n1,test,8,1,1,237874
pos,POS-C030357,Cn1cc(NC(=O)c2ccc3ncccc3c2)c(C(F)(F)F)n1,test,8,1,1,511958
pos,POS-C030360,Cn1cc(NC(=O)c2ccnn2C2CCCC2)c(C(F)(F)F)n1,test,5,1,1,509961
pos,POS-C030375,Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)Nc1ccc2c(c1)OCO2,test,8,1,1,221754
pos,POS-C030380,Cn1cc(S(=O)(=O)N2CCCN(C(=O)c3ccco3)CC2)cn1,test,8,1,1,454790
pos,POS-C030386,Cn1cc(S(=O)(=O)NCC2(N3CCOCC3)CCC2)cn1,test,16,1,1,53122
pos,POS-C030387,Cn1cc(S(=O)(=O)NCc2cccnc2-c2ccco2)cn1,test,8,1,1,62111
pos,POS-C030391,Cn1cc(S(=O)(=O)[C@@](C)(F)C2CCN(C(=O)Nc3ccon3)CC2)c(C(F)F)n1,test,5,1,1,141821
pos,POS-C030399,Cn1cc([C@@H]2OCCC[C@H]2C(=O)O)nn1,test,8,1,1,441786
pos,POS-C030401,Cn1cc([C@H]2OCCC[C@@H]2NC(=O)Nc2ccc(N3CCOCC3)nc2)cn1,test,8,1,1,480877
pos,POS-C030409,Cn1ccc(-c2[nH]ncc2C(=O)NC2CC23CCCCC3)n1,test,8,1,1,146325
pos,POS-C030415,Cn1ccc(-c2nc3ccccc3n2CC(=O)O)n1,test,7,1,1,38833
pos,POS-C030426,Cn1ccc(C(=O)N2CCCCC2C(=O)O)cc1=O,test,8,1,1,45665
pos,POS-C030428,Cn1ccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)n1,test,7,1,1,202321
pos,POS-C030432,Cn1ccc(C(=O)O)c1-c1ccccc1,test,8,1,1,23024
pos,POS-C030440,Cn1ccc(CN2CCC(n3nc(-c4ccccc4)ccc3=O)CC2)cc1=O,test,8,1,1,338050
pos,POS-C030444,Cn1ccc(CNC(=O)c2cc(C(F)(F)F)n(C)n2)n1,test,8,1,1,12734
pos,POS-C030453,Cn1ccc(NS(=O)(=O)c2ccc(OCC(=O)O)c(F)c2)n1,test,5,1,1,23730
pos,POS-C030457,Cn1ccc(S(=O)(=O)N2CCC(C(=O)O)CC2)c1,test,8,1,1,17498
pos,POS-C030458,Cn1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2)n1,test,5,1,1,11848
pos,POS-C030462,Cn1ccc2c(N3CC(Cn4cc(Cl)cn4)C3)ncnc21,test,8,1,1,509692
pos,POS-C030465,Cn1ccc2c(N3CCN(S(=O)(=O)C4CC4)CC3)ncnc21,test,8,1,1,74136
pos,POS-C030473,Cn1ccc2cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21,test,5,1,1,246268
pos,POS-C030480,Cn1cccc(C(=O)N2CC(n3c(C4CC4)nc4ccccc43)C2)c1=O,test,5,1,1,283238
pos,POS-C030484,Cn1cccc(C(=O)N2CCN(C3CC3)c3ccc(Cl)cc32)c1=O,test,5,1,1,208767
pos,POS-C030488,Cn1cccc(C(=O)NCC2(N3CCOCC3)CCC2)c1=O,test,8,1,1,150804
pos,POS-C030489,Cn1cccc(C(=O)NCC2(O)CCCc3sccc32)c1=O,test,5,1,1,134999
pos,POS-C030490,Cn1cccc(C(=O)NCC2(O)CSCCSC2)c1=O,test,5,1,1,452300
pos,POS-C030499,Cn1cccc1-c1noc(CNC(=O)c2cc3ccccc3o2)n1,test,5,1,1,522068
pos,POS-C030514,Cn1cccc1CN(Cc1cccs1)C(=O)c1cccc(C#N)c1,test,5,1,1,243851
pos,POS-C030524,Cn1ccnc1-c1cccc(NC(=O)N2CCCC(CO)C2)c1,test,8,1,1,187725
pos,POS-C030531,Cn1ccnc1C(NC(=O)c1cnc2sc(Cc3ccccc3)cn2c1=O)c1ccccc1,test,5,1,1,374184
pos,POS-C030536,Cn1ccnc1C1(CNC(=O)c2ccc(OC3CC3(F)F)cc2)NC(=O)NC1=O,test,8,1,1,206043
pos,POS-C030539,Cn1ccnc1C1CCN(Cc2nnn(-c3ccccc3)c2C2CC2)C1,test,8,1,1,293458
pos,POS-C030547,Cn1ccnc1N1CCN(CC(=O)NC2CCCCC2)CC1,test,8,1,1,154698
pos,POS-C030549,Cn1ccnc1Oc1cccc(C(=O)O)c1,test,8,1,1,10727
pos,POS-C030560,Cn1ccnc1SCC(=O)Nc1ccccc1C(F)(F)F,test,8,1,1,38077
pos,POS-C030565,Cn1ccnc1[C@@H]1OCCC[C@H]1C(=O)O,test,8,1,1,4484
pos,POS-C030566,Cn1ccnc1[C@@H]1OCC[C@H]1C(=O)N1CCCN(c2ccccc2)CC1,test,7,1,1,296772
pos,POS-C030574,Cn1cnc(C(=O)N2CCCC2c2ccc(F)cc2)c1,test,8,1,1,92815
pos,POS-C030581,Cn1cnc(CCNC(=O)C(c2ccccc2)n2cccc2)n1,test,8,1,1,177084
pos,POS-C030592,Cn1cnc(S(=O)(=O)N(Cc2ccoc2)Cc2cccs2)c1,test,5,1,1,64199
pos,POS-C030602,Cn1cnc(S(=O)(=O)NC2CCN(c3cccc(OC(F)(F)F)c3)C2=O)c1,test,8,1,1,90015
pos,POS-C030605,Cn1cnc(S(=O)(=O)NCC2Cc3ccccc3CO2)c1,test,8,1,1,69284
pos,POS-C030645,Cn1cnc2cc(C(=O)N3CCc4ccccc4C3)ccc21,test,5,1,1,206739
pos,POS-C030661,Cn1cnc2ncnc(N3CCN(c4ccnc5ccccc45)CC3)c21,test,8,1,1,250487
pos,POS-C030663,Cn1cncc1C(=O)O,test,8,1,1,557218
pos,POS-C030664,Cn1cncc1C(O)C(=O)O,test,8,1,1,430773
pos,POS-C030671,Cn1cncc1CCN,test,5,1,1,557424
pos,POS-C030678,Cn1cncc1C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O,test,5,1,1,193682
pos,POS-C030681,Cn1cncc1[C@@H]1[C@@H](C(=O)O)CCC(=O)N1C1CC1,test,8,1,1,47036
pos,POS-C030682,Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C,test,5,1,1,390796
pos,POS-C030688,Cn1cnn(CCC(=O)N2CCCCC2C(N)=O)c1=O,test,5,1,1,32251
pos,POS-C030692,Cn1cnnc1-c1cccc(NC(=O)CC(C)(C)CC(=O)O)c1,test,8,1,1,143741
pos,POS-C030722,Cn1nc(-c2ccccc2)cc1C(=O)N1CCC(c2ccnn2C)CC1,test,8,1,1,290182
pos,POS-C030743,Cn1nc(-c2cccs2)cc1CNC(=O)CCc1ccccc1,test,8,1,1,214236
pos,POS-C030748,Cn1nc(-c2ccncc2)cc1C(=O)O,test,6,1,1,9463
pos,POS-C030764,Cn1nc(C(=O)N2CCCC(Oc3cccnn3)C2)ccc1=O,test,5,1,1,97440
pos,POS-C030768,Cn1nc(C(=O)N2CCN(c3ccccc3Cl)CC2)ccc1=O,test,8,1,1,129876
pos,POS-C030780,Cn1nc(C(=O)O)cc1-c1ccccc1,test,6,1,1,503958
pos,POS-C030793,Cn1nc(C(F)(F)F)cc1CNC(=O)N1C[C@H]2CC[C@@]2(N)C1,test,5,1,1,48637
pos,POS-C030800,Cn1nc(C2CC2)cc1S(=O)(=O)Nc1cccc2[nH]ncc12,test,5,1,1,64468
pos,POS-C030814,Cn1nc(CC(=O)Nc2ccc(Oc3ccncc3)c(Cl)c2)c2ccccc2c1=O,test,8,1,1,328515
pos,POS-C030827,Cn1nc(CNC(=O)COc2ccccc2F)cc1-c1ccco1,test,8,1,1,164193
pos,POS-C030829,Cn1nc(CNC(=O)Cc2cccs2)cc1-c1ccco1,test,8,1,1,90601
pos,POS-C030833,Cn1nc(CNC(=O)Nc2ccccc2Cl)c2ccccc2c1=O,test,5,1,1,161470
pos,POS-C030844,Cn1nc(CNS(=O)(=O)Cc2cccc(F)c2)cc1-c1ccco1,test,16,1,2,126589
pos,POS-C030847,Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O,test,8,1,1,272129
pos,POS-C030859,Cn1nc2c(c1CN1CCN(c3ccccc3Cl)CC1)CCC2,test,5,1,1,226805
pos,POS-C030877,Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cc1,test,5,1,1,277562
pos,POS-C030892,Cn1ncc(C2CC2)c1C(=O)O,test,8,1,1,434985
pos,POS-C030915,Cn1ncc(NC(=O)Nc2ccc(F)cc2F)c1-c1ccccc1,test,8,1,1,159139
pos,POS-C030917,Cn1ncc(NC2CCC(O)CC2)c(Br)c1=O,test,8,1,1,17040
pos,POS-C030920,Cn1ncc2c(=O)[nH]c(Nc3cccc(Oc4ccccc4)c3)nc21,test,8,1,1,202357
pos,POS-C030924,Cn1ncc2c(C(=O)O)cc(C3CC3)nc21,test,8,1,1,11750
pos,POS-C030929,Cn1ncc2c(N3CCC(C(=O)N4CCCC4)CC3)ccnc21,test,7,1,1,190867
pos,POS-C030932,Cn1ncc2c(N3CCCC(C(=O)N4CCSCC4)C3)ncnc21,test,8,1,1,149849
pos,POS-C030933,Cn1ncc2c(N3CCCC4(C=Cc5ccccc5O4)C3)ncnc21,test,8,1,1,250045
pos,POS-C030935,Cn1ncc2c(N3CCCCC3)nc(N3CCN(c4ccccc4)CC3)nc21,test,5,1,1,323514
pos,POS-C030936,Cn1ncc2c(N3CCN(C(=O)c4ccc5nc[nH]c5c4)CC3)ncnc21,test,8,1,1,212088
pos,POS-C030937,Cn1ncc2c(N3CCN(Cc4ccccc4)C(=O)C3)ncnc21,test,8,1,1,173278
pos,POS-C030951,Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21,test,5,1,1,454388
pos,POS-C030952,Cn1ncc2c(O)cc(C(=O)O)cc21,test,5,1,1,445753
pos,POS-C030961,Cn1ncc2c3[nH]n(-c4ccc(F)cc4)c(=O)c3c(-c3cccc(C(F)(F)F)c3)nc21,test,5,1,1,302551
pos,POS-C030971,Cn1nccc1-c1ccc(CCNC(=O)NC2CCCC2)cc1,test,8,1,1,476183
pos,POS-C030973,Cn1nccc1-c1ccc(CCNC(=O)c2cc(C3CC3)on2)cc1,test,8,1,1,253951
pos,POS-C030982,Cn1nccc1-c1ccc(CNC(=O)NC2CCOCC2)cn1,test,5,1,1,146626
pos,POS-C030993,Cn1nccc1-c1ccnc2nc(-c3c[nH]c4ccccc34)nn12,test,5,1,1,158260
pos,POS-C030999,Cn1nccc1/C=N/NC(=O)c1ccccc1I,test,5,1,1,22606
pos,POS-C031012,Cn1nccc1C(=O)O,test,5,1,1,557236
pos,POS-C031018,Cn1nccc1C1C(C(=O)O)CCC(=O)N1C1CC1,test,8,1,1,47049
pos,POS-C031026,Cn1nccc1CCC(=O)O,test,8,1,1,557799
pos,POS-C031028,Cn1nccc1CN1CCN(C(=O)Cc2ccccc2)CC1,test,8,1,1,187493
pos,POS-C031041,Cn1ncnc1C(=O)N[C@@H]1CC(Cn2ccnc2-c2ccccc2)C[C@H]1O,test,8,1,1,534973
pos,POS-C031046,Cn1ncnc1CN1CCC(COc2ccncc2Cl)CC1,test,8,1,1,105306
pos,POS-C031051,Cn1ncnc1[C@H]1c2n[nH]c(=O)c3cc(F)cc(c23)N[C@@H]1c1ccc(F)cc1,test,31,1,1,239294
pos,POS-C031054,Cn1nnc(-c2ccc(-c3ccc(N4C[C@H](COP(=O)(O)O)OC4=O)cc3F)cn2)n1,test,13,1,1,164410
pos,POS-C031057,Cn1nnc(CN2CCC(c3c[nH]c4ccc(C(=O)O)cc34)CC2)n1,test,8,1,1,181618
pos,POS-C031072,Cn1nnc2c1CC(C(=O)N1CCCC1CF)CC2,test,8,1,1,50052
pos,POS-C031077,Cn1nnc2cc(C(=O)NC3CCOC(C)(C)C3)ccc21,test,5,1,1,459649
pos,POS-C031081,Cn1nnc2ccc(-c3noc(CNC(=O)c4cccs4)n3)cc21,test,5,1,1,84452
pos,POS-C031086,Cn1nncc1C(=O)N1CCN(c2ccc(C(N)=O)cc2)CC1,test,5,1,1,513974
pos,POS-C031087,Cn1nncc1C(=O)NC(c1ccc(Cl)cc1)C1CCC1,test,5,1,1,95269
pos,POS-C031088,Cn1nncc1C(=O)NC1CCc2nnc(-c3ccc(F)cc3)n2C1,test,8,1,1,126806
pos,POS-C031101,Cn1nnnc1-c1cccc(S(=O)(=O)N2CCC(CO)C2)c1,test,5,1,1,508173
pos,POS-C031125,FC(F)(F)C1(C(F)(F)F)N=C(c2cccnc2)OC(N2CCCCC2)=N1,test,8,1,1,87624
pos,POS-C031129,FC(F)(F)CN1CCC(COc2ccncc2Cl)CC1,test,5,1,1,44867
pos,POS-C031138,FC(F)(F)Oc1ccc(-c2ccnc(Nc3ccc4[nH]ncc4c3)n2)cc1,test,5,1,1,198357
pos,POS-C031140,FC(F)(F)Oc1ccc(N2CCNCC2)cc1,test,5,1,1,447922
pos,POS-C031141,FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1,test,5,1,1,115781
pos,POS-C031147,FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,test,6,1,1,335614
pos,POS-C031156,FC(F)(F)c1cc(N2CCN(c3ncccn3)CC2)ccn1,test,8,1,1,61102
pos,POS-C031160,FC(F)(F)c1cc(OC2CN(CCn3nccn3)C2)ccn1,test,8,1,1,41608
pos,POS-C031170,FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,test,28,1,2,481270
pos,POS-C031180,FC(F)(F)c1cccc(-c2ccc(CNCC3CCCO3)o2)c1,test,5,1,1,467836
pos,POS-C031181,FC(F)(F)c1cccc(-c2nnc3sc(C4CC4)nn23)c1,test,8,1,1,54868
pos,POS-C031197,FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1,test,8,1,1,274030
pos,POS-C031199,FC(F)(F)c1ccccc1CN1CCN(c2cnsn2)CC1,test,16,1,2,63649
pos,POS-C031204,FC(F)(F)c1cccnc1N1CC(N2CC3CCCC3C2)C1,test,8,1,1,141598
pos,POS-C031208,FC(F)(F)c1ccnc(N2CC(Nc3ncc(Cl)cn3)C2)c1,test,8,1,1,36461
pos,POS-C031215,FC(F)(F)c1ccnc(NCc2cn(-c3cccs3)nn2)n1,test,8,1,1,35178
pos,POS-C031220,FC(F)(F)c1nc(N2CCCCC2)c2[nH]cnc2n1,test,6,1,1,12728
pos,POS-C031223,FC(F)(F)c1nc(N2CCOCC2)ncc1-c1nnnn1-c1ccccc1,test,8,1,1,120627
pos,POS-C031225,FC(F)(F)c1nc(NC2CCN(CC3CCCO3)CC2)c2ccccc2n1,test,8,1,1,261444
pos,POS-C031229,FC(F)(F)c1nc2ccccc2n1C1CCNCC1,test,8,1,1,41500
pos,POS-C031240,FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12,test,16,1,1,536972
pos,POS-C031242,FC(F)COc1ncccc1-c1noc(CCc2nccs2)n1,test,8,1,1,453462
pos,POS-C031243,FC(F)Oc1cc2c(cc1CNC1CCC(N3CCCCC3)CC1)OCO2,test,8,1,1,298582
pos,POS-C031251,FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1,test,5,1,1,255086
pos,POS-C031277,Fc1ccc(-c2ccc(CNCc3ccncc3)o2)cc1Cl,test,5,1,1,521868
pos,POS-C031280,Fc1ccc(-c2cn3nc(-c4cccs4)sc3n2)cc1,test,8,1,1,80268
pos,POS-C031284,Fc1ccc(-c2csc(N3CCC(c4ccccc4)C3)n2)cc1,test,6,1,1,243559
pos,POS-C031286,Fc1ccc(-c2nc(-c3c(F)cccc3F)[nH]c2-c2ccncc2)cc1,test,7,1,1,481183
pos,POS-C031293,Fc1ccc(-c2noc(-c3ccc(NCCN4CCOCC4)nc3)n2)cc1,test,8,1,1,533990
pos,POS-C031312,Fc1ccc(CNc2ncnc3sc4c(c23)CCCC4)cc1,test,7,1,1,164304
pos,POS-C031313,Fc1ccc(COc2ccc3ccccc3c2CNCCCN2CCOCC2)cc1,test,8,1,1,379407
pos,POS-C031320,Fc1ccc(Cc2nnc3sc(-c4ccco4)nn23)cc1,test,8,1,1,80736
pos,POS-C031323,Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1,test,5,1,1,155618
pos,POS-C031329,Fc1ccc(N2CCN(c3nc(-c4ccc(Cl)cc4)cs3)CC2)cc1,test,1,1,1,242653
pos,POS-C031335,Fc1ccc(Nc2nc(-c3cccc(Cl)c3)cs2)nc1,test,8,1,1,80571
pos,POS-C031342,Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,test,4,1,1,537045
pos,POS-C031350,Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,test,8,1,1,487639
pos,POS-C031352,Fc1ccc(OCCNc2nccc(C(F)(F)F)n2)cc1,test,5,1,1,36948
pos,POS-C031375,Fc1cccc(Cl)c1CNCCc1c[nH]c2ccccc12,test,8,1,1,163240
pos,POS-C031379,Fc1cccc(F)c1CN1CCCC(COc2ccncc2)C1,test,8,1,1,216363
pos,POS-C031383,Fc1cccc2c1CCC2n1cc(CNC2CCCCC2)nn1,test,8,1,1,227122
pos,POS-C031386,Fc1ccccc1-c1c(-c2nnnn2-c2ccccc2)cnn1-c1cccc(Cl)c1,test,8,1,1,488920
pos,POS-C031395,Fc1ccccc1C1CCN(c2ncnc3[nH]ccc23)C1,test,6,1,1,123605
pos,POS-C031400,Fc1ccccc1COc1cccc(CNCC2CCCO2)c1,test,8,1,1,258617
pos,POS-C031404,Fc1ccccc1COc1ccccc1CNc1nccs1,test,5,1,1,522243
pos,POS-C031411,Fc1ccccc1OCCSc1nc2ccccc2s1,test,8,1,1,83878
pos,POS-C031414,Fc1cnc(N2CC(n3c(C4CC4)nc4ccccc43)C2)nc1,test,8,1,1,164316
pos,POS-C031421,Fc1cnc(N2CCN(c3ncnc4sccc34)CC2)nc1,test,5,1,1,59478
pos,POS-C031438,Ic1ccc2scc(CN3CCCCC3)c2c1,test,8,1,1,66313
pos,POS-C031447,N#C/C(=C\c1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21,test,5,1,1,200298
pos,POS-C031461,N#CC1CCN(C(=O)c2cccnc2OC2CCOC2)CC1,test,5,1,1,138625
pos,POS-C031463,N#CC1OC2(CCN(Cc3ccccc3)CC2)c2ccccc21,test,5,1,1,282157
pos,POS-C031473,N#CCCn1cc(C(=O)Nc2ccc(F)c(C(N)=O)c2)c(-c2cccc3ccccc23)n1,test,5,1,1,361832
pos,POS-C031474,N#CCN(c1ccc2c(c1)OCCO2)S(=O)(=O)c1ccc2nncn2c1,test,8,1,1,515714
pos,POS-C031481,N#CCSc1nccc2c(OCc3ccc(F)cc3)cccc12,test,8,1,1,527162
pos,POS-C031484,N#CC[C@@H]1CNCCN1C(=O)OCc1ccccc1,test,5,1,1,68763
pos,POS-C031493,N#CSc1cc(SC#N)c(N)nc1N,test,5,1,1,501378
pos,POS-C031497,N#C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O,test,5,1,1,446907
pos,POS-C031499,N#Cc1c(-c2ccc3c(c2)OCO3)c2c([nH]c1=O)-c1ccccc1OC2,test,5,1,1,273560
pos,POS-C031509,N#Cc1c(/N=C/c2cccn2-c2ccc(S(N)(=O)=O)cc2)sc2c1CCCC2,test,5,1,1,278326
pos,POS-C031511,N#Cc1c(F)cccc1-n1ccc(NC(=O)N2CCC(CCO)CC2)n1,test,5,1,1,216833
pos,POS-C031520,N#Cc1c(N2CCN(c3ncccn3)CC2)cc(-c2cc3ccccc3o2)c2c1CCCC2,test,8,1,1,391454
pos,POS-C031521,N#Cc1c(N2CCOCC2)n[nH]c1NC(=O)c1ccc(S(=O)(=O)CC2CC2)cc1,test,5,1,1,257473
pos,POS-C031522,N#Cc1c(N2C[C@@H]3NCCO[C@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,test,10,1,1,279855
pos,POS-C031542,N#Cc1cc(C(=O)Nc2cccc(CN3CCCC3=O)c2)cnc1C(F)(F)F,test,16,1,1,239999
pos,POS-C031543,N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F,test,8,1,1,242672
pos,POS-C031561,N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2n1Cc1cn[nH]c1,test,5,1,1,391376
pos,POS-C031562,N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1,test,8,1,1,349783
pos,POS-C031576,N#Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)c(F)c1,test,8,1,1,245564
pos,POS-C031577,N#Cc1ccc(C(=O)Nc2cnc(-c3cccc(Cl)c3)nc2)cc1,test,5,1,1,527041
pos,POS-C031580,N#Cc1ccc(C2N(c3ccccc3)CCN2c2ccccc2)cc1,test,5,1,1,330371
pos,POS-C031591,N#Cc1ccc(CN2CCOC(C(=O)NC3CC3)C2)c(F)c1,test,8,1,1,134196
pos,POS-C031592,N#Cc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1,test,7,1,1,406252
pos,POS-C031614,N#Cc1ccc(N2CCN(c3ccc(C4CC4)nn3)CC2)nc1,test,5,1,1,173075
pos,POS-C031615,N#Cc1ccc(N2CCN(c3nc4ccccc4o3)CC2)nc1,test,5,1,1,162706
pos,POS-C031626,N#Cc1ccc2[nH]cc(CCCCN3C(=O)c4ccccc4C3=O)c2c1,test,5,1,1,485739
pos,POS-C031630,N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)[C@H](Cc1ccccc1)CN2Cc1cnc[nH]1,test,5,1,1,375203
pos,POS-C031640,N#Cc1cccc(C(=O)N2CC(n3cc(-c4ccccc4)nn3)C2)c1,test,5,1,1,240562
pos,POS-C031642,N#Cc1cccc(C(=O)N2CCC(Oc3ncc(Cl)cn3)CC2)c1,test,8,1,1,161462
pos,POS-C031652,N#Cc1cccc(CN2CCCN(S(=O)(=O)C3CC3)CC2)c1,test,8,1,1,520159
pos,POS-C031654,N#Cc1cccc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c1,test,5,1,1,167944
pos,POS-C031655,N#Cc1cccc(N2CCC(Oc3ccncc3Br)C2)n1,test,8,1,1,84976
pos,POS-C031667,N#Cc1ccccc1CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O,test,5,1,1,302948
pos,POS-C031670,N#Cc1ccccc1Cn1c(-c2nonc2N)nc2ccccc21,test,8,1,1,521652
pos,POS-C031677,N#Cc1cccnc1N1CCC(CNC(=O)c2cccs2)CC1,test,8,1,1,172896
pos,POS-C031680,N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1,test,5,1,1,383722
pos,POS-C031682,N#Cc1cccnc1N1CCOC(C(=O)N2CCSCC2)C1,test,8,1,1,100435
pos,POS-C031688,N#Cc1ccnc(N2CCC(c3ccc4cccnc4n3)CC2)n1,test,8,1,1,528132
pos,POS-C031690,N#Cc1ccnc(N2CCCC(C(=O)N3CCSCC3)C2)c1,test,8,1,1,519852
pos,POS-C031693,N#Cc1ccnc(N2CCOC(C(=O)N3CCOCC3)C2)c1,test,8,1,1,100804
pos,POS-C031695,N#Cc1ccnc(OC2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1,test,5,1,1,243179
pos,POS-C031701,N#Cc1ccnc(OCC2CCN(CCn3cccn3)CC2)c1,test,8,1,1,184386
pos,POS-C031705,N#Cc1ccncc1N1CCOC(C(=O)N2CCOCC2)C1,test,5,1,1,100722
pos,POS-C031713,N#Cc1cnc(N2CCC(COc3ccc(F)cn3)C2)c(Cl)c1,test,5,1,1,119911
pos,POS-C031715,N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1,test,5,1,1,521863
pos,POS-C031722,N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1,test,5,1,1,391878
pos,POS-C031740,N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,test,8,1,1,391192
pos,POS-C031744,N#Cc1ncc2cc(CO)n(CCC3CCCCC3)c2n1,test,8,1,1,143328
pos,POS-C031749,N#Cc1nccnc1N1CCC(COc2ccc(C3CC3)nn2)C1,test,8,1,1,173235
pos,POS-C031751,N#Cc1nccnc1N1CCC(Oc2ccncc2Br)C1,test,5,1,1,57017
pos,POS-C031754,N#Cc1nccnc1N1CCN(c2nccc(N3CCCC3)n2)CC1,test,6,1,1,181765
pos,POS-C031769,N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1,test,5,1,1,527997
pos,POS-C031771,N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1,test,10,1,1,244021
pos,POS-C031790,NC(=Nc1ccc(OC(F)(F)F)cc1)/N=C(\N)N1CCCC1,test,8,1,1,45159
pos,POS-C031795,NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1,test,5,1,1,274475
pos,POS-C031800,NC(=O)C1(CNc2cnc3cc(Cl)c(Cl)cc3n2)CCOCC1,test,5,1,1,91932
pos,POS-C031807,NC(=O)C1(NC(=O)CN2C(=O)C(F)(F)Oc3ccccc32)CCCC1,test,5,1,1,130098
pos,POS-C031812,NC(=O)C1(NC(=O)c2cnc3ccc(F)cc3c2)CCCCC1,test,5,1,1,170962
pos,POS-C031814,NC(=O)C1(O)CCCN(CC(=O)Nc2ccccc2Cl)C1,test,8,1,1,70876
pos,POS-C031816,NC(=O)C1(O)CCN(C(=O)C2(Cc3ccccc3)CC2)CC1,test,5,1,1,186713
pos,POS-C031818,NC(=O)C1(O)CCN(C(=O)CCc2nc3ccccc3s2)CC1,test,5,1,1,138809
pos,POS-C031822,NC(=O)C1(O)CCN(C(=O)c2cccc3cc[nH]c23)CC1,test,5,1,1,96560
pos,POS-C031823,NC(=O)C1(O)CCN(C(=O)c2ccnc(OC3CCCCC3)c2)CC1,test,8,1,1,476773
pos,POS-C031826,NC(=O)C1(O)CCN(c2nn3cc(C4CCCC4)nc3s2)CC1,test,6,1,1,460051
pos,POS-C031830,NC(=O)C1CCCC(NC(=O)c2ccc(OCC(=O)O)cc2)C1,test,5,1,1,143039
pos,POS-C031840,NC(=O)C1CCCN(c2ccc(C(=O)NCCn3cncn3)cc2)C1,test,5,1,1,189043
pos,POS-C031845,NC(=O)C1CCCN1C1CCN(C(=O)c2cc3ccsc3[nH]2)CC1,test,8,1,1,188187
pos,POS-C031847,NC(=O)C1CCCN1c1ncc2cc(Br)ccc2n1,test,8,1,1,39225
pos,POS-C031848,NC(=O)C1CCCN1c1ncnc2ccc(Br)cc12,test,5,1,1,39238
pos,POS-C031849,NC(=O)C1CCN(C(=O)CCC(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)CC1,test,8,1,1,359002
pos,POS-C031857,NC(=O)C1CCN(C(=O)c2ccc(Br)o2)CC1,test,5,1,1,504327
pos,POS-C031860,NC(=O)C1CCN(C(=O)c2snc(-c3ccccn3)c2N)CC1,test,5,1,1,458463
pos,POS-C031868,NC(=O)C1CCN(S(=O)(=O)c2cnn(-c3ccccc3)c2)c2ccccc21,test,5,1,1,478583
pos,POS-C031879,NC(=O)C1CN(C(=O)c2ccc(C(=O)NC3CC3)cc2)CCO1,test,5,1,1,139111
pos,POS-C031880,NC(=O)C1CN(c2ccc(-c3c(F)cccc3F)nn2)CCO1,test,8,1,1,87301
pos,POS-C031885,NC(=O)CCC(N)C(=O)O,test,5,1,1,426804
pos,POS-C031900,NC(=O)CN1C2CCC1CC(n1cc(Br)cn1)C2,test,5,1,1,30029
pos,POS-C031902,NC(=O)CN1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1,test,8,1,1,222098
pos,POS-C031906,NC(=O)CN1CCCC1=O,test,5,1,1,428506
pos,POS-C031913,NC(=O)COc1ccc(NC(=O)N2CCCC2c2ccccc2)cc1,test,5,1,1,256356
pos,POS-C031923,NC(=O)C[C@H](NC(=O)c1cn[nH]c1-c1ccccc1Cl)c1ccccc1,test,5,1,1,532929
pos,POS-C031933,NC(=O)N1CCCC(C(=O)N2CCCC(c3ccccc3)CC2)C1,test,8,1,1,270056
pos,POS-C031934,NC(=O)N1CCCC(CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)C1,test,8,1,1,232870
pos,POS-C031939,NC(=O)N1C[C@@H]2Oc3c(F)ccc(F)c3O[C@@H]2C1,test,5,1,1,10370
pos,POS-C031941,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,test,13,1,1,83951
pos,POS-C031947,NC(=O)NC(Cc1ccccc1)C(=O)NCC1CN2CCCC2CO1,test,5,1,1,235300
pos,POS-C031978,NC(=O)OC[C@H](N)Cc1ccccc1,test,10,1,1,503053
pos,POS-C031981,NC(=O)[C@@H]1CCCC[C@@H]1C(=O)Nc1ccc(Cl)c(Cl)c1,test,5,1,1,65152
pos,POS-C031984,NC(=O)[C@@H]1CC[C@@H]2CN1C(=O)N2OCc1ccccc1,test,8,1,1,69014
pos,POS-C031992,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,test,5,1,1,413902
pos,POS-C031993,NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1,test,8,1,1,498592
pos,POS-C031996,NC(=O)[C@H]1CCN(c2ncnc(N)c2F)C[C@@H]1N1CCC[C@@H](Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O,test,8,1,1,337046
pos,POS-C032009,NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1,test,8,1,1,291520
pos,POS-C032010,NC(=O)c1c[nH]c(Cc2ccccc2)cc1=O,test,5,1,1,38587
pos,POS-C032012,NC(=O)c1cc(-c2ccc(S(=O)(=O)C3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)ccn1,test,8,1,1,364443
pos,POS-C032018,NC(=O)c1cc(N2CCN(CC3CCCCC3)CC2)ncn1,test,8,1,1,153715
pos,POS-C032040,NC(=O)c1ccc(CNC(=O)NC[C@H]2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1,test,8,1,1,316768
pos,POS-C032071,NC(=O)c1cccc2[nH]c(-c3ccc([C@@H]4CCCN4)cc3F)nc12,test,18,1,1,206494
pos,POS-C032080,NC(=O)c1ccccc1CCC(=O)N1Cc2ccc(O)cc2C2(CC2)C1,test,8,1,1,313133
pos,POS-C032081,NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,test,5,1,1,483518
pos,POS-C032082,NC(=O)c1ccccc1NC(=O)c1cccc2c(Cl)cccc12,test,5,1,1,198812
pos,POS-C032094,NC(=O)c1cnc(N2CCC(c3ccccn3)CC2)c(Cl)c1,test,5,1,1,129728
pos,POS-C032106,NC(=O)c1nc(-c2c(F)cccc2Cl)oc1Nc1ccc(C(=O)N2CCOCC2)cc1,test,5,1,1,304837
pos,POS-C032115,NC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)Nc2cccc(Br)n2)c2ccccc12,test,5,1,1,306188
pos,POS-C032120,NC(=O)c1sc2nc3c(c(-c4cccnc4)c2c1N)CCC3,test,5,1,1,121709
pos,POS-C032141,NC(CCCC(N)C(=O)O)C(=O)O,test,8,1,1,431957
pos,POS-C032159,NC(Cc1ccc(F)cc1)C(=O)O,test,5,1,1,439422
pos,POS-C032178,NC(N)=NCCC[C@H](N)C(=O)O,test,10,1,1,557524
pos,POS-C032189,NC(N)=NCc1cccc(I)c1,test,8,1,1,501493
pos,POS-C032195,NC(N)=Nc1nc(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1,test,5,1,1,67935
pos,POS-C032201,NC1(C(=O)O)CC2CCC1C2,test,5,1,1,435993
pos,POS-C032214,NC12CC3CC(CC(C3)C1)C2,test,17,1,1,5512
pos,POS-C032234,NC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4cccc(F)c4)c3n2)CC1,test,5,1,1,403041
pos,POS-C032236,NC1CCCC(C(=O)N2C3CCC2CC(O)C3)C1,test,8,1,1,78996
pos,POS-C032241,NC1CCN(S(=O)(=O)c2cccc3cnccc23)CC1,test,8,1,1,68828
pos,POS-C032245,NC1CCN(c2cccnc2)C1,test,5,1,1,441652
pos,POS-C032252,NC1N=C(c2ccccc2)c2ccccc2NC1=O,test,5,1,1,86042
pos,POS-C032260,NCC(=O)NCC(=O)O,test,5,1,1,424847
pos,POS-C032270,NCC1(CC(=O)O)CCCCC1,test,31,1,1,443342
pos,POS-C032281,NCC1CN(C(=O)NCc2noc3ccc(F)cc23)CCO1,test,8,1,1,68520
pos,POS-C032290,NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O,test,5,1,1,500918
pos,POS-C032304,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,test,4,1,1,420179
pos,POS-C032305,NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,test,4,1,1,422974
pos,POS-C032310,NCCCN(CCCCNCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1,test,8,1,1,401148
pos,POS-C032312,NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,test,16,1,1,491355
pos,POS-C032319,NCCC[C@](N)(C(=O)O)C(F)F,test,10,1,1,428787
pos,POS-C032322,NCCNC(=O)C(CN)(CCCc1ccccc1)CCCc1ccccc1,test,8,1,1,360557
pos,POS-C032323,NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)cc2)cc1,test,5,1,1,399261
pos,POS-C032330,NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1,test,5,1,1,63701
pos,POS-C032332,NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1,test,6,1,1,409738
pos,POS-C032338,NCCS(=O)(=O)O,test,10,1,1,404847
pos,POS-C032342,NCCc1c[nH]c(=S)n1[C@H]1COc2c(F)cc(F)cc2C1,test,5,1,1,63339
pos,POS-C032343,NCCc1c[nH]c2cc(Br)ccc12,test,5,1,1,1068
pos,POS-C032354,NCCn1ncc2c(N3CCN(c4ccccc4)CC3)ncnc21,test,8,1,1,185051
pos,POS-C032361,NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,test,8,1,1,510332
pos,POS-C032366,NCc1c[nH]c(=S)n1[C@H]1CCc2c(F)cc(F)cc2C1,test,5,1,1,63344
pos,POS-C032394,NNc1nncc2ccccc12,test,16,1,1,438439
pos,POS-C032405,NS(=O)(=O)Cc1cccc(C(=O)NC2CC23CCCCC3)c1,test,8,1,1,148415
pos,POS-C032410,NS(=O)(=O)NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO,test,5,1,1,13885
pos,POS-C032411,NS(=O)(=O)OC[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O,test,13,1,1,320737
pos,POS-C032414,NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl,test,4,1,1,22403
pos,POS-C032419,NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,test,5,1,1,545218
pos,POS-C032431,NS(=O)(=O)c1ccc(NC(=S)NCC2CCCO2)cc1,test,5,1,1,506120
pos,POS-C032440,NS(=O)(=O)c1cnc(NC2CCCC(O)C2)s1,test,5,1,1,502540
pos,POS-C032444,N[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO,test,5,1,1,429242
pos,POS-C032469,N[C@@H](CCO)C(=O)O,test,5,1,1,424894
pos,POS-C032475,N[C@@H](CSCCCO)C(=O)O,test,11,1,1,429110
pos,POS-C032477,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,10,1,1,13077
pos,POS-C032483,N[C@@H](Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,test,5,1,1,456239
pos,POS-C032484,N[C@@H](Cc1ccc(O)c(-c2cc(C[C@H](N)C(=O)O)ccc2O)c1)C(=O)O,test,5,1,1,218122
pos,POS-C032491,N[C@@H](Cc1cccc(F)c1)CN1C(=O)c2ccccc2C1=O,test,10,1,1,161859
pos,POS-C032492,N[C@@H](Cc1cccc2ccccc12)C(=O)O,test,5,1,1,40748
pos,POS-C032498,N[C@@H](Cc1ccccn1)c1ccccc1,test,5,1,1,41955
pos,POS-C032517,N[C@@H]1c2ccccc2CC12CCNCC2,test,5,1,1,508219
pos,POS-C032522,N[C@@H]1c2ccccc2C[C@H]1NS(=O)(=O)N1CCCC1,test,5,1,1,452554
pos,POS-C032523,N[C@@H]1c2cccnc2[C@H](OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CC[C@H]1c1cccc(F)c1F,test,16,1,1,552941
pos,POS-C032534,N[C@H](CCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O,test,5,1,1,139497
pos,POS-C032557,Nc1[nH]c(=O)nc2nc[nH]c12,test,4,1,1,427533
pos,POS-C032560,Nc1[nH]nc(Nc2ccccc2)c1-c1nc2ccccc2s1,test,5,1,1,119598
pos,POS-C032576,Nc1c(C(=O)N2CCN(C3c4ccccc4-c4ccccc43)CC2)[nH]c(=O)[nH]c1=O,test,5,1,1,333056
pos,POS-C032585,Nc1c(C(=O)O)ccnc1-c1ccccc1,test,8,1,1,505149
pos,POS-C032593,Nc1c(O)cccc1C(=O)O,test,5,1,1,433558
pos,POS-C032600,Nc1cc(/C=C/C(=O)OCCc2ccc(F)cc2)ccc1Cl,test,5,1,1,161078
pos,POS-C032610,Nc1cc(C2CCN(C(=O)COc3ccccc3)CC2)no1,test,8,1,1,138617
pos,POS-C032612,Nc1cc(C2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)no1,test,8,1,1,131324
pos,POS-C032623,Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1,test,13,1,2,202968
pos,POS-C032626,Nc1cc2c3ccccc3ccc2c2ccccc12,test,5,1,1,199143
pos,POS-C032627,Nc1cc2ccc(Br)cc2cc1OCc1ccccc1,test,5,1,1,158497
pos,POS-C032632,Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1,test,11,1,2,55514
pos,POS-C032633,Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1,test,5,1,1,361487
pos,POS-C032637,Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1,test,5,1,1,118715
pos,POS-C032650,Nc1ccc(CNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1,test,8,1,1,181715
pos,POS-C032651,Nc1ccc(C[C@H](N)C(=O)O)cc1,test,5,1,1,441198
pos,POS-C032654,Nc1ccc(N2CCN([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1,test,8,1,1,194137
pos,POS-C032659,Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,test,8,1,1,61778
pos,POS-C032679,Nc1ccc2c(N(CC3CC3)CC3CC3)ncnc2n1,test,8,1,1,103580
pos,POS-C032685,Nc1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1,test,8,1,1,331822
pos,POS-C032704,Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc([C@@H]3C[C@H]3N)cc2)cc1,test,5,1,1,386328
pos,POS-C032708,Nc1ccccc1NC1=C2C(=O)c3ccccc3OC2CCC1,test,16,1,1,245983
pos,POS-C032719,Nc1ccn([C@H]2CC[C@@H](CO)O2)c(=O)n1,test,10,1,1,441797
pos,POS-C032721,Nc1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)n1,test,5,1,1,442533
pos,POS-C032726,Nc1n[n+]([O-])c2ccccc2[n+]1[O-],test,5,1,1,432947
pos,POS-C032728,Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1,test,5,1,1,439717
pos,POS-C032733,Nc1nc(-c2ccc(F)cc2)nn1C(=O)c1ccc(F)cc1,test,5,1,1,81098
pos,POS-C032736,Nc1nc(-c2ccccc2)nc(N)c1Cc1ccc2c(c1)OCO2,test,8,1,1,204761
pos,POS-C032746,Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O,test,13,1,1,290893
pos,POS-C032749,Nc1nc(=O)c2nc(Br)n([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,test,5,1,1,502755
pos,POS-C032751,Nc1nc(=O)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,test,13,1,1,250529
pos,POS-C032754,Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,test,16,1,1,5093
pos,POS-C032773,Nc1nc(COc2ccc3c(c2)OCO3)nc(N2CCCCC2)n1,test,8,1,1,140300
pos,POS-C032783,Nc1nc(N)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,test,5,1,1,435937
pos,POS-C032789,Nc1nc(N2CCOCC2)ncc1C(=O)NCc1ccccc1,test,8,1,1,140042
pos,POS-C032813,Nc1nc(SCCc2ccccc2)nc2sc3c(c12)CCC3,test,8,1,1,168684
pos,POS-C032822,Nc1nc2cc(-c3ccc4ncc(C(=O)N5CCOCC5)n4c3)ccc2o1,test,5,1,1,244113
pos,POS-C032825,Nc1nc2cc(Cl)ccc2cc1Cc1ccc(Cl)cc1,test,12,1,2,116847
pos,POS-C032828,Nc1nc2ccc(CC(=O)O)cc2s1,test,8,1,1,445557
pos,POS-C032834,Nc1ncc(-c2cccc(N3CCNCC3)c2)cc1C(=O)Nc1ccncc1,test,5,1,1,314149
pos,POS-C032839,Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1,test,5,1,1,238618
pos,POS-C032840,Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12,test,8,1,1,489342
pos,POS-C032843,Nc1ncc(Cc2ccc(Br)cc2)s1,test,5,1,1,8768
pos,POS-C032852,Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1,test,6,1,1,251988
pos,POS-C032876,Nc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CCO2,test,8,1,1,318599
pos,POS-C032877,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1,test,8,1,1,491827
pos,POS-C032880,Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2[C@@H]1CCCNC1,test,16,1,1,334740
pos,POS-C032887,Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,test,8,1,1,448056
pos,POS-C032890,Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,test,5,1,1,1093
pos,POS-C032892,Nc1ncnc2c1ncn2C1CCCO1,test,5,1,1,440235
pos,POS-C032922,Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1,test,13,1,2,447573
pos,POS-C032923,Nc1nnc(SCC(=O)Nc2cccc3nsnc23)s1,test,5,1,1,8582
pos,POS-C032930,Nc1nnnn1NCc1ccc(-c2ccc(F)c(Cl)c2)o1,test,10,1,2,21586
pos,POS-C032944,Nn1cnc2scc(-c3ccc(Cc4ccccc4)cc3)c2c1=O,test,8,1,1,240385
pos,POS-C032948,O=C(/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2)N1CCCCC1,test,8,1,1,381574
pos,POS-C032963,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,test,5,1,1,403763
pos,POS-C032972,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,test,3,1,1,367756
pos,POS-C032989,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O,test,8,1,1,84760
pos,POS-C032999,O=C(/C=C/c1ccccc1)N1CCCC1,test,8,1,1,43971
pos,POS-C033003,O=C(/C=C/c1ccccc1)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,test,4,1,1,369144
pos,POS-C033017,O=C(C(O)C1CCOCC1)N1CCC(c2nnc3n2CCCC3)CC1,test,8,1,1,236990
pos,POS-C033019,O=C(C(O)c1cccc(C(F)(F)F)c1)N1CCc2ccccc2C1,test,5,1,1,203664
pos,POS-C033021,O=C(C(c1ccc(F)cc1)C1CC1)N1CCc2c([nH]c(=O)[nH]c2=O)C1,test,5,1,1,209588
pos,POS-C033022,O=C(C(c1ccccc1)c1ccccc1)N1CCC(Oc2ccncc2Cl)C1,test,8,1,1,546870
pos,POS-C033035,O=C(C1CC(=O)N(C2CCOCC2)C1)N1CC2CCCC2(COc2ncc(F)cn2)C1,test,5,1,1,344179
pos,POS-C033041,O=C(C1CC(=O)N(c2ccccc2)C1)N1CCN(C2CC2)C(=O)C1,test,5,1,1,221059
pos,POS-C033042,O=C(C1CC(F)(F)C1)N1C2CCC1CC(n1cc(Br)cn1)C2,test,5,1,1,98013
pos,POS-C033048,O=C(C1CC1)N1CCCN(c2cccc(F)n2)CC1,test,8,1,1,71206
pos,POS-C033049,O=C(C1CC1)N1CCCN(c2nnc(Cc3ccccc3)s2)CC1,test,8,1,1,226100
pos,POS-C033052,O=C(C1CC1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,test,8,1,1,137230
pos,POS-C033057,O=C(C1CC1)N1CCN=C1SCc1ccc(C(F)(F)F)cc1,test,8,1,1,89793
pos,POS-C033060,O=C(C1CC1)N1CCc2sc(S(=O)(=O)N3CCN(c4ccccc4)CC3)cc2C1,test,5,1,1,320064
pos,POS-C033079,O=C(C1CCC(F)(F)CC1)N1CCCC(c2nc(=O)[nH][nH]2)C1,test,5,1,1,75123
pos,POS-C033087,O=C(C1CCCC1)N1CC2CCC2(Nc2nc3ccccc3o2)C1,test,8,1,1,480300
pos,POS-C033092,O=C(C1CCCC1)N1CCN(CC(O)C2CC2)CC1,test,8,1,1,515278
pos,POS-C033093,O=C(C1CCCC1)N1CCN=C1SCc1c(F)cccc1Cl,test,8,1,1,133192
pos,POS-C033099,O=C(C1CCCCC1)N1CCCC1c1nc2ccccc2s1,test,8,1,1,224939
pos,POS-C033100,O=C(C1CCCCC1)N1CCN(CC(O)c2ccco2)CC1,test,8,1,1,526719
pos,POS-C033106,O=C(C1CCCCO1)N1CCC(COc2cccc(C(F)(F)F)n2)CC1,test,8,1,1,530976
pos,POS-C033112,O=C(C1CCCN(Cc2nnc(C(F)(F)F)o2)C1)N1CCSCC1,test,6,1,1,73200
pos,POS-C033134,O=C(C1CCCO1)N1CCC(Oc2ncc(Cl)cn2)CC1,test,5,1,1,70940
pos,POS-C033138,O=C(C1CCCOC1)N1CCC(c2noc3cc(F)ccc23)CC1,test,8,1,1,474671
pos,POS-C033142,O=C(C1CCN(Cc2cc3ccccc3n2Cc2cccc(F)c2)CC1)N1CCCC1,test,6,1,1,387177
pos,POS-C033145,O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCc2ccccc2C1,test,5,1,1,313985
pos,POS-C033149,O=C(C1CCN(c2ccc3cccc(O)c3n2)CC1)N1CCC(N2CCCC2)C1,test,5,1,1,359255
pos,POS-C033152,O=C(C1CCN(c2cncnc2N2CCCCC2)CC1)N1CCC(N2CCCCC2)CC1,test,5,1,1,382824
pos,POS-C033157,O=C(C1CCOCC1)N1CCC(Oc2ccncc2Br)C1,test,5,1,1,101791
pos,POS-C033167,O=C(C1CN(C(=O)C2CCCCC2)C1)N1CCC(c2ccncn2)CC1,test,8,1,1,299256
pos,POS-C033176,O=C(C1CN(c2cnc3ccccc3n2)CCO1)N1CCCCC1,test,8,1,1,225459
pos,POS-C033178,O=C(C1CN(c2ncc(Cl)cc2Cl)CCO1)N1CCOCC1,test,5,1,1,68008
pos,POS-C033186,O=C(C1COc2ccccc2O1)N1CCC(COc2ccncc2Cl)CC1,test,5,1,1,538741
pos,POS-C033188,O=C(C1COc2ccccc2O1)N1CCCC(Oc2cnccn2)C1,test,8,1,1,214040
pos,POS-C033190,O=C(C1Cc2cc(F)ccc2O1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,test,5,1,1,308205
pos,POS-C033192,O=C(C1NCc2[nH]ncc21)N1CCC(c2cccc(F)c2F)CC1,test,8,1,1,170563
pos,POS-C033196,O=C(CC(=O)N1CCOC(c2cccs2)C1)NCC(F)(F)F,test,5,1,1,43158
pos,POS-C033197,O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,test,15,1,2,509913
pos,POS-C033203,O=C(CC(c1ccccc1)c1ccccc1)NCCS(=O)(=O)N1CCc2ccccc2C1,test,8,1,1,551101
pos,POS-C033205,O=C(CC(c1ccccc1)c1ccccc1)NCCc1ccccc1,test,8,1,1,492181
pos,POS-C033211,O=C(CC(c1cccs1)n1cccc1)N1CCN(c2ccccn2)CC1,test,8,1,1,483547
pos,POS-C033222,O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1,test,5,1,1,477821
pos,POS-C033229,O=C(CC1(n2cccc2)CCOCC1)Nc1ccc(Cl)cn1,test,8,1,1,133331
pos,POS-C033234,O=C(CC1C=CCC1)NC(C(=O)O)c1ccc(Cl)cc1,test,5,1,1,92407
pos,POS-C033236,O=C(CC1CC(c2ccc(F)cc2F)=NO1)N1CCOCC1,test,5,1,1,457190
pos,POS-C033242,O=C(CC1CC2CCC(C1)N2)Nc1ccc(OC2CCCC2)cc1,test,8,1,1,540471
pos,POS-C033244,O=C(CC1CC2CCC1C2)N1CCCc2n[nH]nc21,test,5,1,1,75661
pos,POS-C033250,O=C(CC1CCCC(CC(=O)c2ccccc2)N1)c1ccccc1,test,8,1,1,316455
pos,POS-C033255,O=C(CC1CCCC1)N1CCC(c2nc(-c3ccncc3)no2)C1,test,6,1,1,225539
pos,POS-C033258,O=C(CC1CCCC1)N1CCN(Cc2nc(C3CC3)cs2)CC1,test,10,1,1,236258
pos,POS-C033266,O=C(CC1CCCCC1)N1CCCN(C2CCN(Cc3ccccc3)C2=O)CC1,test,8,1,1,494383
pos,POS-C033284,O=C(CC1CCNC1)Nc1cccc(-c2cnco2)c1,test,8,1,1,96294
pos,POS-C033292,O=C(CC1CSc2ccccc2NC1=O)Nc1ccccc1,test,5,1,1,164679
pos,POS-C033295,O=C(CC1CSc2nccc(=O)n21)NCc1ccccc1Cl,test,8,1,1,86891
pos,POS-C033303,O=C(CC1Sc2ccccc2NC1=O)NC1CCCCC1,test,8,1,1,142363
pos,POS-C033316,O=C(CCC(=O)Nc1ccccc1)NNC(=O)Nc1ccccc1,test,5,1,1,172577
pos,POS-C033318,O=C(CCC(=O)Nc1noc2ccccc12)NCCc1ccc(Cl)cc1,test,5,1,1,244914
pos,POS-C033323,O=C(CCC(F)(F)F)N1CCCC(COc2ccncc2)C1,test,16,1,1,102229
pos,POS-C033324,O=C(CCC(F)(F)F)N1CCCC(c2n[nH]c(C3CC3)n2)C1,test,8,1,1,73123
pos,POS-C033336,O=C(CCC1CCCC1)Nc1ccc(CC(=O)NC2CC2)cc1,test,5,1,1,536151
pos,POS-C033348,O=C(CCC1CCN(c2cc(NC3CC3)ncn2)CC1)NCc1cc(F)ccc1F,test,7,1,1,341857
pos,POS-C033357,O=C(CCC1CCNC1)Nc1ccc(C(=O)N2CCc3ccccc32)cc1,test,8,1,1,339353
pos,POS-C033360,O=C(CCC1CCNCC1)N1CCN(c2cnccn2)CC1,test,8,1,1,153707
pos,POS-C033365,O=C(CCC1Cc2ccccc2NC1=O)Nc1c(-c2ccccc2)[nH][nH]c1=O,test,8,1,1,309055
pos,POS-C033379,O=C(CCCCCCNC(=O)c1cnc(N(c2ccccc2)c2ccccc2)nc1)NO,test,6,1,1,368314
pos,POS-C033391,O=C(CCCN1C(=O)c2ccccc2C1=O)Nc1cccc(Cl)c1Cl,test,5,1,1,199642
pos,POS-C033396,O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,test,8,1,1,337237
pos,POS-C033415,O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1,test,5,1,1,331314
pos,POS-C033420,O=C(CCCc1ccccc1)NCCCn1ccnc1-c1ccccc1,test,8,1,1,339291
pos,POS-C033427,O=C(CCCc1nc(=O)c2ccccc2[nH]1)Nc1ccc(Cn2cncn2)cc1,test,8,1,1,486286
pos,POS-C033429,O=C(CCCc1nc2ccccc2[nH]1)NC1CCCC1,test,8,1,1,145270
pos,POS-C033440,O=C(CCCn1cnnn1)NCCn1cnc2cc(Cl)ccc21,test,8,1,1,454348
pos,POS-C033443,O=C(CCCn1nc(-c2ccco2)ccc1=O)NCc1ccco1,test,8,1,1,168176
pos,POS-C033444,O=C(CCCn1ncn2c(cc3occc32)c1=O)N1CCN(c2ccccn2)CC1,test,8,1,1,314281
pos,POS-C033447,O=C(CCN1C(=O)c2ccccc2S1(=O)=O)N1CCN(c2ccccc2F)CC1,test,5,1,1,538335
pos,POS-C033450,O=C(CCN1CCCCC1)NNC(=S)NC(=O)c1ccc(Br)cc1,test,10,1,1,144695
pos,POS-C033461,O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)N[C@@H]1CCCc2ccccc21,test,8,1,1,486700
pos,POS-C033463,O=C(CCNc1c(-c2ccc(F)cc2)nc2cnccn12)NCc1ccccn1,test,5,1,1,306832
pos,POS-C033474,O=C(CCS(=O)(=O)c1ccc2ccccc2c1)N1CCCC1,test,8,1,1,178040
pos,POS-C033486,O=C(CCSc1nnnn1-c1ccccc1)Nc1cccc2ccccc12,test,8,1,1,276902
pos,POS-C033488,O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cccnc1,test,5,1,1,489153
pos,POS-C033492,O=C(CCc1c(F)cccc1Cl)N1CC(n2ccnn2)C1,test,8,1,1,60392
pos,POS-C033493,O=C(CCc1c[nH]c2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1,test,5,1,1,335319
pos,POS-C033494,O=C(CCc1c[nH]c2ccccc12)N1CCCN(C2CCN(CC3CC3)C2=O)CC1,test,5,1,1,371351
pos,POS-C033495,O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,test,5,1,1,311738
pos,POS-C033496,O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,test,5,1,1,540441
pos,POS-C033504,O=C(CCc1ccc(F)c(Cl)c1)N1CCC2CN(c3ccccn3)CC21,test,8,1,1,284048
pos,POS-C033508,O=C(CCc1ccc2c(c1)CCO2)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,8,1,1,334182
pos,POS-C033511,O=C(CCc1ccc2c(c1)OCCO2)NCC(=O)N1CCCCC1,test,8,1,1,231152
pos,POS-C033518,O=C(CCc1cccc(Cl)c1)N1CCC(Oc2ccncc2Br)C1,test,5,1,1,208592
pos,POS-C033520,O=C(CCc1cccc(Cl)c1)N1CCCC(Oc2ccncc2)C1,test,5,1,1,534305
pos,POS-C033522,O=C(CCc1cccc(Cl)c1)NCC1CCCN1c1nccs1,test,8,1,1,178660
pos,POS-C033540,O=C(CCc1ccccc1)N1CCCN(c2nnc3ccc(Cl)cn23)CC1,test,7,1,1,286158
pos,POS-C033543,O=C(CCc1ccccc1)NCC1CCN(C2CCCC2)CC1,test,8,1,1,300775
pos,POS-C033551,O=C(CCc1ccccc1)Nc1ccc(OCC2CCCO2)cc1,test,8,1,1,291194
pos,POS-C033567,O=C(CCc1ccccc1F)NC(c1ccsc1)c1cccs1,test,5,1,1,203868
pos,POS-C033570,O=C(CCc1ccccc1F)NCC1(c2ccsc2)CC1,test,8,1,1,171273
pos,POS-C033580,O=C(CCc1csc2nc(C3CC3)cn12)NCc1ccccc1F,test,6,1,1,209660
pos,POS-C033604,O=C(CCc1nnc2c3cc(-c4ccc(F)cc4)nn3ccn12)NCCc1cccnc1,test,5,1,1,349092
pos,POS-C033605,O=C(CCc1nnc2c3cc(-c4ccccc4)nn3ccn12)N1CCC2(CC1)OCCO2,test,5,1,1,354080
pos,POS-C033606,O=C(CCc1nnc2ccc(N3CCC4(CC3)OCCO4)nn12)N1CCN(c2ccccn2)CC1,test,5,1,1,549672
pos,POS-C033610,O=C(CCl)Nc1cccc(NC2=NS(=O)(=O)c3ccccc32)c1,test,5,1,1,83280
pos,POS-C033612,O=C(CCn1[nH]c(=O)ccc1=O)N1CC[C@H]2C[C@@]2(O)C1,test,5,1,1,452128
pos,POS-C033614,O=C(CCn1c(=O)oc2ccccc21)N/N=C/c1ccccc1,test,8,1,1,466142
pos,POS-C033628,O=C(CCn1ccnc1)Nc1cccc(C(=O)N2CCCCC2C(=O)O)c1,test,8,1,1,260378
pos,POS-C033641,O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc2ccccc12,test,5,1,1,349803
pos,POS-C033660,O=C(CN1C(=O)c2ccccc2C1=O)NCC1CCN(CC(F)(F)F)CC1,test,7,1,1,216590
pos,POS-C033670,O=C(CN1CCC(F)(CO)C1)NCc1cn(Cc2ccccc2)nc1-c1ccccc1,test,8,1,1,367969
pos,POS-C033678,O=C(CN1CCC(c2nc(-c3cccs3)no2)CC1)NCc1ccc2c(c1)OCO2,test,8,1,1,314003
pos,POS-C033683,O=C(CN1CCC(n2ccnn2)C1)Nc1ccc(Cl)cc1Cl,test,5,1,1,62851
pos,POS-C033688,O=C(CN1CCC2(CC1)NC(=O)N(Cc1ccc(F)cc1)C2=O)NCCc1ccccc1,test,8,1,1,549183
pos,POS-C033693,O=C(CN1CCCC1=O)N1CCN(c2cccc(Cl)c2)CC1,test,5,1,1,141335
pos,POS-C033704,O=C(CN1CCCCCC1)Nc1ccc(Br)cc1,test,5,1,1,72876
pos,POS-C033711,O=C(CN1CCC[C@@H]1CO)NCC1(N2CCOCC2)CCCCC1,test,8,1,1,238284
pos,POS-C033724,O=C(CN1CCN(c2ccc(C3CC3)nn2)CC1)NCc1ccc(F)cc1,test,8,1,1,292085
pos,POS-C033732,O=C(CN1CCN(c2ccccc2)CC1)N1CCc2ccccc21,test,5,1,1,289365
pos,POS-C033735,O=C(CN1CCN(c2ccccn2)CC1)N1N=CCC1c1ccccc1,test,8,1,1,290306
pos,POS-C033747,O=C(CN1CCOCC1)NCCc1nc(C2CCCCC2)cs1,test,8,1,1,526819
pos,POS-C033749,O=C(CN1CCOc2ccccc21)N1CCC(C(=O)N2CCCC2)CC1,test,5,1,1,297965
pos,POS-C033763,O=C(CNC(=O)C1CC1)Nc1ccc(-n2cnc3ccccc32)cc1,test,8,1,1,246965
pos,POS-C033765,O=C(CNC(=O)C1CC1)Nc1cccc2ncccc12,test,8,1,1,90470
pos,POS-C033778,O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCNC1,test,10,1,1,65767
pos,POS-C033783,O=C(CNC(=O)c1ccccc1)OCc1cc(-c2ccc(F)cc2F)on1,test,8,1,1,239235
pos,POS-C033799,O=C(COC(=O)C1C2CC3OC(=O)C1C3C2)c1ccccc1,test,8,1,1,467210
pos,POS-C033801,O=C(COC(=O)c1cccnc1)Nc1ccc2ccccc2c1,test,8,1,1,200325
pos,POS-C033822,O=C(COc1ccc(Cl)cc1)N1CCC(c2ccsc2)CC1,test,5,1,1,170431
pos,POS-C033834,O=C(COc1ccc(Cl)cc1)NCCn1ncccc1=O,test,5,1,1,60453
pos,POS-C033851,O=C(COc1ccc(F)c(F)c1)N1CCc2c(nc3cc(-c4ccccc4)[nH]n3c2=O)C1,test,8,1,1,348078
pos,POS-C033852,O=C(COc1ccc(F)c(F)c1)Nc1cnc(-c2cccnc2)nc1,test,5,1,1,156687
pos,POS-C033860,O=C(COc1ccc(F)cc1)NCC(=O)N1CCN(c2ccccn2)CC1,test,8,1,1,255477
pos,POS-C033865,O=C(COc1ccc(F)cc1)NCc1ccnc(-c2ccco2)c1,test,8,1,1,201844
pos,POS-C033869,O=C(COc1ccc(F)cc1Cl)NCc1ccc(-n2ccnc2)nc1,test,8,1,1,158697
pos,POS-C033880,O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O,test,5,1,1,385326
pos,POS-C033889,O=C(COc1ccc2oc3c(c2c1)CCCC3)Nc1ccccn1,test,4,1,1,246337
pos,POS-C033891,O=C(COc1cccc(Br)c1)N/N=C/c1cccs1,test,5,1,1,36343
pos,POS-C033905,O=C(COc1ccccc1)N1CCN(c2ccccc2F)CC1,test,8,1,1,213129
pos,POS-C033909,O=C(COc1ccccc1)NCC1CC(=O)N(Cc2ccc(F)cc2)C1,test,8,1,1,482617
pos,POS-C033912,O=C(COc1ccccc1)NCCn1cc(-c2ccccc2)cn1,test,8,1,1,249338
pos,POS-C033918,O=C(COc1ccccc1)Nc1cnc(N2CCOCC2)nc1,test,8,1,1,135889
pos,POS-C033925,O=C(COc1ccccc1Cl)Nc1cnn(Cc2ccccc2)c1,test,8,1,1,203226
pos,POS-C033933,O=C(COc1ccccc1F)Nc1c2c(nn1-c1nc3ccccc3s1)CCC2,test,5,1,1,304199
pos,POS-C033937,O=C(COc1coc(CN2CCN(C(=O)c3ccco3)CC2)cc1=O)N1CCCCC1,test,8,1,1,342310
pos,POS-C033948,O=C(CS(=O)(=O)c1cccs1)NCCc1ccccc1,test,5,1,1,64914
pos,POS-C033951,O=C(CSC1=NCCS1)N1CCN(c2ccccc2)CC1,test,8,1,1,103559
pos,POS-C033956,O=C(CSC1CCCC1)N1CCCN(C2CCOC2)CC1,test,5,1,1,154837
pos,POS-C033966,O=C(CSCc1cc(=O)[nH]c(=O)[nH]1)Nc1ccc(Cl)cc1,test,5,1,1,507095
pos,POS-C033969,O=C(CSCc1ccc(Cl)cc1)N/N=C/c1ccccc1,test,8,1,1,122623
pos,POS-C033973,O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1,test,13,1,2,524298
pos,POS-C033979,O=C(CSc1cc(N2CCN(c3ccccc3F)CC2)ncn1)NCc1cccs1,test,8,1,1,312885
pos,POS-C033987,O=C(CSc1ccc(-c2ccco2)nn1)N1CCOCC1,test,5,1,1,64173
pos,POS-C034004,O=C(CSc1ccc(F)cc1)Nc1ccccc1Cc1nc(-c2ccco2)no1,test,5,1,1,303554
pos,POS-C034016,O=C(CSc1ccccn1)Nc1ccc(Br)cn1,test,5,1,1,21441
pos,POS-C034023,O=C(CSc1nc(-c2ccc(Cl)cc2)cs1)N1CCCC1,test,8,1,1,89400
pos,POS-C034024,O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCN1CCOCC1,test,8,1,1,251827
pos,POS-C034030,O=C(CSc1nc(=O)cc(C(F)(F)F)[nH]1)N1CCCC1,test,13,1,1,12701
pos,POS-C034047,O=C(CSc1nc2ccccc2o1)c1ccc2ccccc2c1,test,8,1,1,239020
pos,POS-C034048,O=C(CSc1nc2ccccc2s1)N/N=C/c1ccc(Cl)s1,test,5,1,1,55269
pos,POS-C034051,O=C(CSc1nc2ccccc2s1)c1ccc(Cl)cc1,test,8,1,1,81072
pos,POS-C034053,O=C(CSc1nc2ccsc2c(=O)n1Cc1ccco1)NC1CCCC1,test,8,1,1,213905
pos,POS-C034070,O=C(CSc1ncnc2ccccc12)NCc1ccccc1,test,8,1,1,162482
pos,POS-C034072,O=C(CSc1ncnc2sc3c(c12)CCC3)Nc1cccc(C(F)(F)F)c1,test,8,1,1,527282
pos,POS-C034075,O=C(CSc1nnc(-c2cccc(F)c2)o1)Nc1ccccc1C(=O)c1ccccc1,test,5,1,1,347696
pos,POS-C034078,O=C(CSc1nnc(-c2cccnc2)o1)Nc1ccccn1,test,5,1,1,508943
pos,POS-C034090,O=C(CSc1nnc2ccccn12)c1ccc2c(c1)OCO2,test,5,1,1,82806
pos,POS-C034094,O=C(CSc1nnnn1-c1ccccc1)c1ccc(Cl)s1,test,5,1,1,54805
pos,POS-C034095,O=C(CSc1nnnn1C1CCCCC1)N1CCOCC1,test,10,1,1,52294
pos,POS-C034100,O=C(C[C@H](C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1,test,8,1,1,364497
pos,POS-C034107,O=C(Cc1[nH]nc2ccccc12)Nc1cc(C2CC3CCC2C3)[nH]n1,test,5,1,1,256885
pos,POS-C034118,O=C(Cc1c(F)cccc1Cl)Nn1nnnc1Nc1ccccc1,test,5,1,1,83179
pos,POS-C034132,O=C(Cc1c[nH]c2ccccc12)NC1CN2CCC1CC2,test,5,1,1,182792
pos,POS-C034155,O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1,test,34,1,1,386766
pos,POS-C034159,O=C(Cc1ccc(-n2cnnc2)cc1)N1CCC2(CCNCC2)CC1,test,4,1,1,267509
pos,POS-C034166,O=C(Cc1ccc(C(F)(F)F)cc1)N1CCSC(c2ccco2)CC1,test,5,1,1,209451
pos,POS-C034180,O=C(Cc1ccc(Cl)cc1)NCCOc1ccc2c(c1)OCO2,test,5,1,1,163731
pos,POS-C034183,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1N1CCCCC1,test,8,1,1,254820
pos,POS-C034184,O=C(Cc1ccc(Cl)cc1)Nc1ccccc1OCC1CCCO1,test,5,1,1,251432
pos,POS-C034186,O=C(Cc1ccc(Cl)cc1)Nc1cnc(N2CCCCC2)nc1,test,6,1,1,468456
pos,POS-C034187,O=C(Cc1ccc(Cl)s1)Nc1nc2ccccc2s1,test,5,1,1,54769
pos,POS-C034189,O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2,test,5,1,1,487063
pos,POS-C034193,O=C(Cc1ccc(F)cc1)N1CC2(CC(c3ccccc3)C2)C1,test,8,1,1,281994
pos,POS-C034202,O=C(Cc1ccc(F)cc1)NCCOc1ccc(-c2ccc(F)cc2)nn1,test,5,1,1,276260
pos,POS-C034207,O=C(Cc1ccc(F)cc1)NN=Cc1ccc2c(c1)OCO2,test,5,1,1,119158
pos,POS-C034208,O=C(Cc1ccc(F)cc1)Nc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2ccccc12,test,8,1,1,373411
pos,POS-C034216,O=C(Cc1ccc(NC(=O)C2CC2)cc1)NCc1cccs1,test,5,1,1,523711
pos,POS-C034221,O=C(Cc1ccc2[nH]ncc2c1)N1CC2CN(c3ccccc3)CC2C1,test,5,1,1,313451
pos,POS-C034222,O=C(Cc1ccc2[nH]ncc2c1)NCC(=O)N1CCCC1,test,5,1,1,100062
pos,POS-C034227,O=C(Cc1ccc2c(c1)OCCCO2)N[C@@H](Cc1ccccc1)C(=O)O,test,5,1,1,285963
pos,POS-C034228,O=C(Cc1ccc2c(c1)OCO2)N1CC(Nc2ccncn2)C1,test,13,1,2,128220
pos,POS-C034235,O=C(Cc1ccc2cn[nH]c2c1)Nc1cc(C2CCOCC2)[nH]n1,test,8,1,1,177178
pos,POS-C034238,O=C(Cc1cccc(C(F)(F)F)c1)N1CCC(Oc2ccc(Br)cn2)C1,test,8,1,1,527701
pos,POS-C034245,O=C(Cc1cccc(F)c1)NCC(=O)N1CCNC(=O)C1c1ccccc1F,test,5,1,1,279374
pos,POS-C034253,O=C(Cc1cccc2ccccc12)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1,test,8,1,1,398227
pos,POS-C034261,O=C(Cc1cccc2ccccc12)Nc1cccc(N2CCCCC2=O)c1,test,8,1,1,350927
pos,POS-C034278,O=C(Cc1ccccc1)NNC(=O)Nc1cccc(Cl)c1,test,5,1,1,512728
pos,POS-C034279,O=C(Cc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1,test,5,1,1,340784
pos,POS-C034298,O=C(Cc1ccccc1Cl)NCc1ccc(-c2cccs2)o1,test,5,1,1,159010
pos,POS-C034309,O=C(Cc1cccn1-c1ccccc1)NCCN1CCc2ccccc2C1,test,8,1,1,354695
pos,POS-C034323,O=C(Cc1cccs1)N1CC(S(=O)(=O)Cc2ccco2)C1,test,5,1,1,64990
pos,POS-C034334,O=C(Cc1cccs1)NCC1(c2cccs2)CCOCC1,test,8,1,1,463085
pos,POS-C034354,O=C(Cc1ccsc1)NCC1CCCN1c1ncccn1,test,8,1,1,101259
pos,POS-C034365,O=C(Cc1cnn2c1CCCC2)N1CCN(CCc2ccccc2)CC1,test,8,1,1,324114
pos,POS-C034368,O=C(Cc1coc2ccc3ccccc3c12)NCc1ccco1,test,5,1,1,532629
pos,POS-C034374,O=C(Cc1csc(-c2ccc(Cl)cc2)n1)N[C@@H](Cc1ccccc1)C(=O)O,test,5,1,1,276151
pos,POS-C034375,O=C(Cc1csc(-c2ccc(F)cc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,8,1,1,329206
pos,POS-C034378,O=C(Cc1csc(-c2cccc(Cl)c2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,8,1,1,328933
pos,POS-C034379,O=C(Cc1csc(-c2ccccc2)n1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,test,4,1,1,330527
pos,POS-C034385,O=C(Cc1csc(-c2cccs2)n1)N1CCC(Cn2ccnn2)CC1,test,8,1,1,177719
pos,POS-C034388,O=C(Cc1csc(-n2cccc2)n1)NCCn1cccc1,test,5,1,1,457872
pos,POS-C034408,O=C(Cc1nc2ccccc2s1)Nc1c(Cl)cccc1Cl,test,5,1,1,80947
pos,POS-C034409,O=C(Cc1nnc(-c2ccc3ncccc3c2)o1)NCCc1ccccc1,test,8,1,1,305694
pos,POS-C034418,O=C(Cn1c(-c2nnco2)cc2ccccc21)NCCc1ccccc1,test,8,1,1,278270
pos,POS-C034439,O=C(Cn1c(=O)oc2ccccc21)NCC1(N2CCOCC2)CCSCC1,test,5,1,1,267315
pos,POS-C034457,O=C(Cn1cc(-c2ccccc2)c2ncnc(N3CCCCC3)c21)Nc1ccccc1,test,4,1,1,376773
pos,POS-C034465,O=C(Cn1cc(S(=O)(=O)Cc2ccccc2Cl)c2ccccc21)NCC1CCCO1,test,8,1,1,335352
pos,POS-C034466,O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1,test,7,1,1,362829
pos,POS-C034472,O=C(Cn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,test,8,1,1,374470
pos,POS-C034481,O=C(Cn1cccc(C(F)(F)F)c1=O)NCC1CCCO1,test,5,1,1,451642
pos,POS-C034482,O=C(Cn1cccc1)N1CC(S(=O)(=O)C2CCCCC2)C1,test,13,1,1,110369
pos,POS-C034488,O=C(Cn1cccc1)NC1CCC(Oc2ncccn2)CC1,test,5,1,1,519638
pos,POS-C034506,O=C(Cn1cnc(C2CC2)cc1=O)N1CC(Cn2cc(Cl)cn2)C1,test,5,1,1,133572
pos,POS-C034511,O=C(Cn1cnc2c(sc3nc(-c4ccccc4)ccc32)c1=O)NCCC1=CCCCC1,test,6,1,1,375971
pos,POS-C034512,O=C(Cn1cnc2c(sc3ncccc32)c1=O)NCc1ccco1,test,5,1,1,117658
pos,POS-C034524,O=C(Cn1cnc2ncccc2c1=O)N1CC2CN(c3ccc(C(F)(F)F)cn3)CC2C1,test,8,1,1,306710
pos,POS-C034545,O=C(Cn1nc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1F,test,8,1,1,537649
pos,POS-C034553,O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NN1CCCCC1,test,16,1,1,73141
pos,POS-C034558,O=C(Cn1nc(Cl)nc1Cl)N(c1ccccc1)c1ccccc1,test,5,1,1,116876
pos,POS-C034560,O=C(Cn1nc(N2CCOCC2)c2ccccc2c1=O)Nc1ccc(Cl)cc1C(F)(F)F,test,5,1,1,304781
pos,POS-C034561,O=C(Cn1nc2c(=O)n(-c3cccc(F)c3)ccn2c1=O)NC1CCCCC1,test,5,1,1,252045
pos,POS-C034565,O=C(Cn1nc2c(cc1=O)CCCC2)N[C@@H](Cc1ccccc1)C(=O)O,test,5,1,1,479735
pos,POS-C034567,O=C(Cn1nc2ccc(Cl)nn2c1=O)c1ccc(Cl)cc1,test,5,1,1,54198
pos,POS-C034570,O=C(Cn1nc2n(c1=O)CCCCC2)Nc1cnccc1Oc1ccccc1,test,7,1,1,539048
pos,POS-C034571,O=C(Cn1nc2ncccn2c1=O)Nc1ccccc1C(F)(F)F,test,5,1,1,55422
pos,POS-C034587,O=C(Cn1ncn2nc3c(c2c1=O)CCCC3)NCc1ccco1,test,5,1,1,131998
pos,POS-C034593,O=C(Cn1nnc2ccccc21)N1CC2CN(c3nccc(C(F)(F)F)n3)CC2C1,test,8,1,1,245355
pos,POS-C034595,O=C(Cn1nnc2ccccc21)NCc1ccc(Oc2cccnc2)c(F)c1,test,8,1,1,275353
pos,POS-C034598,O=C(Cn1nnc2ccccc2c1=O)NCCC1=CCCCC1,test,5,1,1,181135
pos,POS-C034604,O=C(Cn1nnnc1-c1ccc(Br)cc1)N(c1ccccc1)c1ccccc1,test,5,1,1,485544
pos,POS-C034612,O=C(N/N=C/C1CC2CCC1C2)c1sc2cc(F)ccc2c1Cl,test,5,1,1,163276
pos,POS-C034623,O=C(N/N=C/c1ccc(Cl)cc1)c1ccc(N2C(=O)CSC2c2ccccc2)cc1,test,5,1,1,348034
pos,POS-C034626,O=C(N/N=C/c1ccc(O)c([N+](=O)[O-])c1)c1cc(O)cc(O)c1,test,5,1,1,56801
pos,POS-C034634,O=C(N/N=C/c1cccc(F)c1)c1csc2c1CCCC2,test,8,1,1,123597
pos,POS-C034641,O=C(N/N=C/c1ccncc1)c1ccc(COc2ccccc2Br)cc1,test,5,1,1,275085
pos,POS-C034649,O=C(N/N=C1\CC2CCC1C2)c1ccccc1Br,test,5,1,1,62559
pos,POS-C034654,O=C(N1CC(c2nc(-c3ccncc3)no2)C1)C1(c2ccccc2)CCOCC1,test,5,1,1,334600
pos,POS-C034655,O=C(N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1)C1(c2ccccc2)CCOCC1,test,8,1,1,550284
pos,POS-C034658,O=C(N1CCC(Cc2ccccc2)CC1)N1CCOC2(CCCOC2)C1,test,8,1,1,325742
pos,POS-C034668,O=C(N1CCOCC1)N1CCC(COc2cccc(C(F)(F)F)n2)C1,test,8,1,1,141714
pos,POS-C034669,O=C(N1CCOCC1)N1CCC2CN(c3ccccn3)CC21,test,8,1,1,149036
pos,POS-C034672,O=C(N1CCc2ncncc2C1)C1(c2cccs2)CCCC1,test,8,1,1,176624
pos,POS-C034673,O=C(N1CCn2nc3c(c2C1)CCC3)C1(c2cccs2)CCCC1,test,8,1,1,262600
pos,POS-C034675,O=C(N1C[C@H]2COC[C@@]2(C(=O)O)C1)C1(C2CC2)CCOCC1,test,5,1,1,152093
pos,POS-C034678,O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,test,13,1,1,521842
pos,POS-C034700,O=C(NC(=S)Nc1ccccc1O)c1ccccc1OCCOc1ccccc1,test,5,1,1,331706
pos,POS-C034707,O=C(NC(C(=O)O)c1ccc2c(c1)CCO2)c1noc2c1CCCC2,test,3,1,1,472759
pos,POS-C034708,O=C(NC(C(=O)O)c1ccccc1)c1ccccc1,test,10,1,1,86440
pos,POS-C034716,O=C(NC(CO)C(=O)O)c1ccccc1OC(F)F,test,5,1,1,11369
pos,POS-C034719,O=C(NC(CO)CO)c1nccnc1-c1nc2ccccc2s1,test,8,1,1,88457
pos,POS-C034721,O=C(NC(CO)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,test,5,1,1,528396
pos,POS-C034740,O=C(NC(Cc1ccccn1)c1ccccc1)N1CCCCC1,test,8,1,1,261673
pos,POS-C034741,O=C(NC(Cc1cccnc1)C(=O)NC1CCOC1)c1ccccc1,test,8,1,1,256348
pos,POS-C034744,O=C(NC(c1ccccc1)C(F)F)N1CCn2nc(C3CC3)cc2C1,test,8,1,1,216459
pos,POS-C034745,O=C(NC(c1ccccc1)C1CC1)c1cc(C2CC2)[nH]n1,test,5,1,1,175204
pos,POS-C034777,O=C(NC1(CO)CCOC1)c1cc(F)cc2ccoc12,test,8,1,1,61411
pos,POS-C034792,O=C(NC1CC(=O)N(C2CC2)C1)c1ccc(Br)cc1,test,10,1,1,62588
pos,POS-C034794,O=C(NC1CC(=O)N(C2CCCCC2)C1)c1ncoc1-c1ccc2c(c1)OCCO2,test,5,1,1,339786
pos,POS-C034798,O=C(NC1CC(Cn2cccn2)C1)c1cc2ccccn2c1,test,5,1,1,171898
pos,POS-C034799,O=C(NC1CC(Cn2cccn2)C1)c1ccc(Oc2cccnc2)cc1,test,5,1,1,283065
pos,POS-C034800,O=C(NC1CC(c2cccc(Cl)c2)C1)c1cc2ccccc2c(=O)[nH]1,test,8,1,1,537372
pos,POS-C034810,O=C(NC1CC1)C1CCCN1C(=O)NCCc1ccc(OC(F)(F)F)cc1,test,8,1,1,223696
pos,POS-C034818,O=C(NC1CC1)C1CN(Cc2cccc(C(F)(F)F)c2)CCO1,test,8,1,1,137258
pos,POS-C034825,O=C(NC1CC1)C1CN(c2ncc(Br)cn2)CCO1,test,5,1,1,27305
pos,POS-C034831,O=C(NC1CC1)N1CCC(c2noc(C(F)F)n2)CC1,test,5,1,1,505898
pos,POS-C034863,O=C(NC1CCC2(CCOCC2)CC1)[C@]12CCC[C@H]1NCC2,test,5,1,1,477363
pos,POS-C034866,O=C(NC1CCCC1)C1CC(=O)N(c2ccc3c(c2)CCN3C(=O)C2CCC2)C1,test,5,1,1,358789
pos,POS-C034879,O=C(NC1CCCC1)c1nnn(-c2ccc(C(F)(F)F)cc2)n1,test,13,1,2,61131
pos,POS-C034882,O=C(NC1CCCCC1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,test,8,1,1,353434
pos,POS-C034885,O=C(NC1CCCCC1)C1CCN(c2nccn3nc(-c4cccs4)cc23)CC1,test,8,1,1,342579
pos,POS-C034886,O=C(NC1CCCCC1)C1CCc2sc(C(=O)N3CCOCC3)cc2C1,test,8,1,1,298937
pos,POS-C034887,O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1,test,5,1,1,540930
pos,POS-C034894,O=C(NC1CCCCC1)OCC1CN(C2CCCCC2)C(=O)O1,test,5,1,1,526892
pos,POS-C034898,O=C(NC1CCCCC1)c1ccc2ccnc(N3CCN(c4ccccc4F)CC3)c2c1,test,5,1,1,495888
pos,POS-C034899,O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,test,5,1,1,543593
pos,POS-C034902,O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,test,17,1,1,517800
pos,POS-C034910,O=C(NC1CCCCNC1=O)c1ccc(Br)cn1,test,5,1,1,26094
pos,POS-C034928,O=C(NC1CCCc2ccccc21)c1cc2c(nn1)CCOC2,test,5,1,1,473922
pos,POS-C034938,O=C(NC1CCN(C(=O)c2ccccc2C(F)(F)F)CC1)C1CCOCC1,test,8,1,1,480146
pos,POS-C034944,O=C(NC1CCN(C2CCCCC2)C1=O)c1ccnc(-c2ncc[nH]2)c1,test,8,1,1,535222
pos,POS-C034950,O=C(NC1CCN(CC(F)F)CC1)c1cnc(Oc2ccccc2)cn1,test,8,1,1,216483
pos,POS-C034959,O=C(NC1CCN(Cc2ccccc2)CC1)C1CC(=O)N(CCc2ccccc2)C1,test,8,1,1,380601
pos,POS-C034965,O=C(NC1CCN(c2cc(C3CC3)[nH]n2)CC1)c1ccco1,test,5,1,1,519389
pos,POS-C034967,O=C(NC1CCN(c2cc3c(nn2)CCCC3)CC1)c1cccc2[nH]ccc12,test,8,1,1,339963
pos,POS-C034986,O=C(NC1CCOC1)c1cc(F)cc2cccnc12,test,8,1,1,59384
pos,POS-C034992,O=C(NC1CCOCC1)N(Cc1ccoc1)Cc1cccs1,test,5,1,1,142726
pos,POS-C035004,O=C(NC1CCc2c(Cl)cccc21)N1CCn2cnnc2C1,test,5,1,1,92280
pos,POS-C035012,O=C(NC1CCc2nnc(Cc3ccccc3)n2C1)C1CC1,test,8,1,1,180736
pos,POS-C035016,O=C(NC1CN(c2cc(C(F)(F)F)ccn2)C1)c1ccccn1,test,8,1,1,85831
pos,POS-C035031,O=C(NC1CN2CCC1CC2)C1CCNc2ccccc21,test,8,1,1,470177
pos,POS-C035036,O=C(NC1CSCC1OC(=O)c1ccccc1)c1ccccc1,test,5,1,1,208232
pos,POS-C035037,O=C(NC1C[C@@H]2C[C@H]1CN2S(=O)(=O)c1ccc2c(c1)CCCC2)c1cccs1,test,5,1,1,542580
pos,POS-C035046,O=C(NCC#CCN1CCOCC1)c1cc(-c2ccco2)on1,test,13,1,2,131241
pos,POS-C035053,O=C(NCC(=O)N1CCC1)C1CC(=O)N(c2ccc(F)cc2)C1,test,5,1,1,517698
pos,POS-C035063,O=C(NCC(=O)N1CCOCC1)c1csc(Br)c1,test,5,1,1,504363
pos,POS-C035065,O=C(NCC(=O)N1CCc2ccccc21)N1CCC2(CCO2)CC1,test,5,1,1,228052
pos,POS-C035068,O=C(NCC(C(=O)O)c1ccccc1)c1ccnc(C2CC2)n1,test,5,1,1,167627
pos,POS-C035070,O=C(NCC(C(=O)O)c1ccccc1)c1cscn1,test,5,1,1,38605
pos,POS-C035071,O=C(NCC(CO)Cc1cccnc1)C1Cc2cc(F)ccc2O1,test,8,1,1,473606
pos,POS-C035075,O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1ccsc1,test,5,1,1,57832
pos,POS-C035077,O=C(NCC(O)(c1ccccc1)C1CC1)c1ccc2c(c1)OCO2,test,5,1,1,250968
pos,POS-C035082,O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I,test,5,1,1,230573
pos,POS-C035088,O=C(NCC(O)c1ccoc1)C1(c2cccs2)CCCC1,test,5,1,1,140810
pos,POS-C035098,O=C(NCC(c1ccco1)N1CCOCC1)NC1CCCCC1,test,16,1,1,196508
pos,POS-C035108,O=C(NCC(c1ccoc1)N1CCSCC1)c1ccsc1,test,5,1,1,99153
pos,POS-C035121,O=C(NCC1(C(O)c2ccccc2)CC1)c1cc(F)ccc1N1CCOCC1,test,5,1,1,339096
pos,POS-C035134,O=C(NCC1(N2CCOCC2)CCC1)c1cc2ccccc2o1,test,8,1,1,224590
pos,POS-C035137,O=C(NCC1(N2CCOCC2)CCC1)c1noc2c1CCCC2,test,8,1,1,194559
pos,POS-C035139,O=C(NCC1(N2CCOCC2)CCCCC1)C1COc2ccccc2O1,test,8,1,1,298969
pos,POS-C035152,O=C(NCC1(O)CCCCC1)c1ccc2ccccc2n1,test,5,1,1,179686
pos,POS-C035159,O=C(NCC1(O)CCOCC1)c1cccc(Br)c1,test,5,1,1,451801
pos,POS-C035164,O=C(NCC1(O)CSCCSC1)c1ccc2c(c1)OCO2,test,5,1,1,70508
pos,POS-C035179,O=C(NCC1(c2ccccc2)CCCC1)c1ccc(Cl)cc1,test,8,1,1,251409
pos,POS-C035184,O=C(NCC1(c2cccs2)CCCC1)Nc1ccccc1,test,8,1,1,469125
pos,POS-C035189,O=C(NCC1(c2ccsc2)CC1)c1ccc(F)cc1Cl,test,5,1,1,456089
pos,POS-C035199,O=C(NCC12CCC(CC1)C2)N1CCC(N2CCCC2)C1,test,8,1,1,197391
pos,POS-C035200,O=C(NCC1=CCCCC1)NC1CCN(C(=O)C2CC2)CC1,test,5,1,1,196405
pos,POS-C035205,O=C(NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1)NC1CCCCC1,test,8,1,1,267297
pos,POS-C035219,O=C(NCC1CCCCC1(F)F)N1CCC(c2cnc[nH]2)CC1,test,8,1,1,152315
pos,POS-C035241,O=C(NCC1CCCO1)c1cccc(NC(=O)C(c2ccccc2)c2ccccc2)c1,test,5,1,1,385157
pos,POS-C035244,O=C(NCC1CCCO1)c1ccnc(C(=O)O)c1,test,8,1,1,26791
pos,POS-C035252,O=C(NCC1CCN(C(=O)c2ccoc2)CC1)c1ccccc1Cl,test,8,1,1,212556
pos,POS-C035260,O=C(NCC1CCN(CC(F)(F)F)C1)NC1c2ccccc2CC1O,test,8,1,1,469916
pos,POS-C035264,O=C(NCC1CCN(CC(F)(F)F)C1)c1csc(-c2ccoc2)n1,test,8,1,1,92597
pos,POS-C035276,O=C(NCC1CCNC1)c1cccc(Cl)c1,test,5,1,1,27401
pos,POS-C035278,O=C(NCC1CCOCC1)NC1(c2ccccc2)CC1,test,5,1,1,463875
pos,POS-C035283,O=C(NCC1CNC1)c1sccc1S(=O)(=O)N1CCc2ccccc2C1,test,5,1,1,474732
pos,POS-C035289,O=C(NCC1COCCO1)c1cnn2cccc(Br)c12,test,5,1,1,41014
pos,POS-C035314,O=C(NCCC1=CCCC1)N1CCC(c2nc(-c3ccccc3)no2)CC1,test,8,1,1,543252
pos,POS-C035320,O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl,test,5,1,1,32479
pos,POS-C035327,O=C(NCCCCc1ccc(Cl)s1)C(O)C1(O)CCC1,test,5,1,1,510983
pos,POS-C035332,O=C(NCCCN1CCC(c2ccccc2)C1)NC1CCCCC1,test,8,1,1,540943
pos,POS-C035334,O=C(NCCCN1CCCC1=O)c1csc(N2CCN(c3ccc(Cl)cc3)CC2)n1,test,8,1,1,321346
pos,POS-C035336,O=C(NCCCN1CCOCC1)C1CCc2sc(C(=O)N3CCCCCC3)cc2C1,test,8,1,1,360931
pos,POS-C035337,O=C(NCCCN1CCOCC1)c1cc(-c2ccccc2)nc2n[nH]c(-c3ccccc3)c12,test,8,1,1,385980
pos,POS-C035342,O=C(NCCCN1CCOCC1)c1ccccc1Br,test,8,1,1,454843
pos,POS-C035348,O=C(NCCCNC(=O)c1ccccn1)c1ccc(F)cc1,test,5,1,1,126533
pos,POS-C035357,O=C(NCCCOC(=O)c1ccccc1)c1ccncc1,test,8,1,1,127154
pos,POS-C035361,O=C(NCCCc1ccccc1)N(CCc1cccs1)Cc1ccco1,test,8,1,1,317651
pos,POS-C035365,O=C(NCCCc1ccccc1)NCCC(O)c1ccoc1,test,5,1,1,186917
pos,POS-C035367,O=C(NCCCc1ccccc1)Nc1cnn(C2CCOCC2)c1,test,5,1,1,476590
pos,POS-C035378,O=C(NCCCn1ccnc1)c1ccc(-c2ccccc2)cc1,test,8,1,1,479190
pos,POS-C035387,O=C(NCCCn1nc(-c2ccncc2)ccc1=O)c1ccc2ccccc2c1,test,8,1,1,546851
pos,POS-C035388,O=C(NCCCn1ncccc1=O)Nc1ccc(Cl)cc1,test,5,1,1,63137
pos,POS-C035408,O=C(NCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccco1,test,8,1,1,178462
pos,POS-C035411,O=C(NCCN1CCN(c2ccccn2)CC1)c1cccs1,test,8,1,1,519788
pos,POS-C035413,O=C(NCCN1CCNCC1)Nc1ccc(Cl)cc1,test,5,1,1,49892
pos,POS-C035420,O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F,test,5,1,1,470172
pos,POS-C035423,O=C(NCCN1CCOCC1)c1sc2ccccc2c1Cl,test,8,1,1,95133
pos,POS-C035431,O=C(NCCNC(=O)N1CCCC1CN1CCCCC1)c1ccccc1Cl,test,8,1,1,299882
pos,POS-C035432,O=C(NCCNC(=O)N1CCCC1Cc1ccccc1)c1ccco1,test,8,1,1,262013
pos,POS-C035433,O=C(NCCNC(=O)c1cc2ccccc2o1)c1ccccn1,test,8,1,1,466182
pos,POS-C035435,O=C(NCCNC(=O)c1ccc(Cl)c(Cl)c1)c1ccncc1,test,8,1,1,85054
pos,POS-C035436,O=C(NCCNC(=O)c1ccc(Cl)cc1Cl)c1ccco1,test,5,1,1,57107
pos,POS-C035443,O=C(NCCNC(=O)c1cnccn1)c1ccc2ccccc2c1,test,8,1,1,204681
pos,POS-C035444,O=C(NCCNS(=O)(=O)c1ccccc1)c1cnccn1,test,5,1,1,451558
pos,POS-C035447,O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,test,16,1,2,520687
pos,POS-C035458,O=C(NCCOc1ccc(-c2ccc(F)cc2)nn1)c1ccc2ccccc2c1,test,4,1,1,348091
pos,POS-C035460,O=C(NCCOc1ccc2c(c1)OCO2)c1c(F)cccc1F,test,5,1,1,118957
pos,POS-C035469,O=C(NCCSCc1c(Cl)cccc1Cl)c1ccco1,test,5,1,1,58732
pos,POS-C035474,O=C(NCCc1c(F)cccc1F)C1CCCN1C(=O)c1ccccc1,test,8,1,1,281617
pos,POS-C035481,O=C(NCCc1c[nH]c2ccccc12)C1(c2ccccc2)CCOCC1,test,5,1,1,337479
pos,POS-C035483,O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2n[nH]c3ccccc23)C1,test,5,1,1,333004
pos,POS-C035486,O=C(NCCc1c[nH]c2ccccc12)N1CCCCC1c1ncc[nH]1,test,5,1,1,262746
pos,POS-C035490,O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccn2)nc2ccccc12,test,8,1,1,373719
pos,POS-C035496,O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1,test,5,1,1,312341
pos,POS-C035499,O=C(NCCc1c[nH]c2ccccc12)c1cccc(Nc2ncccn2)c1,test,8,1,1,307464
pos,POS-C035514,O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cccc1,test,8,1,1,282448
pos,POS-C035515,O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cnnn1,test,5,1,1,168804
pos,POS-C035516,O=C(NCCc1ccc(O)cc1)C1CCC2=Nc3ccc(Br)cc3CN21,test,5,1,1,281097
pos,POS-C035520,O=C(NCCc1ccc(OC(=O)c2ccco2)cc1)c1ccco1,test,8,1,1,202777
pos,POS-C035528,O=C(NCCc1cccc(Cl)c1)NCC1CCC1,test,8,1,1,72937
pos,POS-C035539,O=C(NCCc1ccccc1)NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1,test,7,1,1,315920
pos,POS-C035540,O=C(NCCc1ccccc1)NCCC(O)c1ccsc1,test,5,1,1,142314
pos,POS-C035562,O=C(NCCc1ccncc1)N1CC(CC2CC2)C1,test,5,1,1,108163
pos,POS-C035568,O=C(NCCc1ccncc1)c1cnc(OC2CCOC2)c(Cl)c1,test,16,1,2,170218
pos,POS-C035573,O=C(NCCc1cnc(C2CC2)nc1)N1CCc2c(F)ccc(F)c2C1,test,8,1,1,251592
pos,POS-C035577,O=C(NCCc1cncnc1)C1(c2cccs2)CCCC1,test,8,1,1,139705
pos,POS-C035586,O=C(NCCc1csc(-c2ccccc2)n1)C(c1ccccc1)c1ccccc1,test,8,1,1,374448
pos,POS-C035588,O=C(NCCc1csc(-c2ccccc2)n1)c1ccc(F)cn1,test,8,1,1,521963
pos,POS-C035600,O=C(NCCc1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(F)(F)F,test,5,1,1,116311
pos,POS-C035603,O=C(NCCc1nnc2ccccn12)Nc1cccc2ccccc12,test,8,1,1,243928
pos,POS-C035605,O=C(NCCn1cc(-c2cccnc2)cn1)C(c1ccccc1)c1ccccc1,test,8,1,1,363892
pos,POS-C035623,O=C(NCCn1ccc2ccccc21)Nc1c[nH]c2ccccc12,test,8,1,1,246912
pos,POS-C035624,O=C(NCCn1ccc2ccoc2c1=O)c1ccc2nccnc2c1,test,5,1,1,200740
pos,POS-C035626,O=C(NCCn1cccc1)c1[nH]nc2c1COc1ccccc1-2,test,8,1,1,467035
pos,POS-C035631,O=C(NCCn1ccnc1)N1CCCC(CO)C1,test,5,1,1,32581
pos,POS-C035640,O=C(NCCn1nc(-c2ccccc2)ccc1=O)c1cc(-c2ccccc2)n[nH]1,test,8,1,1,489262
pos,POS-C035642,O=C(NCCn1nc(-c2cnccn2)cc1C1CC1)NCc1ccc(Cl)cc1,test,5,1,1,482570
pos,POS-C035646,O=C(NCCn1nc(C(F)(F)F)ccc1=O)C1CCOCC1,test,8,1,1,45130
pos,POS-C035647,O=C(NCCn1nc(C(F)(F)F)ccc1=O)Nc1ccccc1,test,5,1,1,509402
pos,POS-C035648,O=C(NCCn1nc(C(F)(F)F)ccc1=O)c1ccc(N2CCCCC2)nn1,test,5,1,1,174638
pos,POS-C035654,O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1(c2cccs2)CCCC1,test,5,1,1,359378
pos,POS-C035659,O=C(NCCn1nccn1)NC(c1ccccc1)c1ccccc1,test,5,1,1,214737
pos,POS-C035662,O=C(NCCn1nnc2ccccc2c1=O)c1ccc2ncccc2c1,test,8,1,1,240611
pos,POS-C035666,O=C(NC[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cc(Cl)c(Cl)s1,test,5,1,1,242590
pos,POS-C035676,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,8,1,1,305087
pos,POS-C035682,O=C(NCc1cc(-c2ccco2)cs1)Nc1ccccc1Cl,test,5,1,1,118557
pos,POS-C035690,O=C(NCc1ccc(-c2ccccc2)cc1)C1CC(O)CN1C(=O)c1ccc(F)cc1,test,5,1,1,374965
pos,POS-C035692,O=C(NCc1ccc(-c2ccco2)nc1)c1cccc(C(F)(F)F)c1,test,6,1,1,198968
pos,POS-C035700,O=C(NCc1ccc(-c2cnc[nH]2)cc1)C1CC12CCCC2,test,8,1,1,220743
pos,POS-C035705,O=C(NCc1ccc(Br)cc1)c1cc(C2CC2)ncn1,test,5,1,1,86547
pos,POS-C035715,O=C(NCc1ccc(Cl)cc1)N1CCN(Cc2ccccc2)CC1,test,5,1,1,534650
pos,POS-C035717,O=C(NCc1ccc(Cl)cc1)NC1CCN(Cc2ccsc2)C1,test,8,1,1,178668
pos,POS-C035721,O=C(NCc1ccc(Cl)cc1)NCc1cc(-c2ccoc2)cs1,test,8,1,1,161143
pos,POS-C035723,O=C(NCc1ccc(Cl)cc1)NCc1ccc(-c2ccsc2)o1,test,5,1,1,161151
pos,POS-C035725,O=C(NCc1ccc(Cl)cc1)c1ccc2nc(C3CC3)cn2n1,test,8,1,1,161393
pos,POS-C035730,O=C(NCc1ccc(F)c(Cl)c1)C1CCN(c2nnc3ccccn23)CC1,test,8,1,1,248131
pos,POS-C035737,O=C(NCc1ccc(F)cc1)N1CCC(c2cccs2)CC1,test,8,1,1,174842
pos,POS-C035746,O=C(NCc1ccc(F)cc1)c1ccnc(OC2CCCC2)c1,test,8,1,1,213137
pos,POS-C035747,O=C(NCc1ccc(F)cc1)c1cnc(-c2ccccc2)[nH]c1=O,test,5,1,1,200161
pos,POS-C035753,O=C(NCc1ccc(N2CCCC2=O)cc1)C1CCn2cncc2C1,test,8,1,1,259881
pos,POS-C035762,O=C(NCc1ccc(Oc2cccnc2)c(F)c1)NCC(O)c1ccc(F)cc1,test,8,1,1,306578
pos,POS-C035764,O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,test,5,1,1,485521
pos,POS-C035766,O=C(NCc1ccc2c(c1)CCCN2C(=O)C1CCC1)c1cc(F)ccc1Cl,test,8,1,1,333293
pos,POS-C035773,O=C(NCc1ccc2c(c1)OCO2)C1CCCN(c2nnc3c(Cl)cccn23)C1,test,8,1,1,281549
pos,POS-C035776,O=C(NCc1ccc2c(c1)OCO2)N1CCCC(Oc2ncc(F)cn2)C1,test,8,1,1,529563
pos,POS-C035787,O=C(NCc1cccc(C(F)(F)F)c1)C1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,test,5,1,1,279637
pos,POS-C035797,O=C(NCc1cccc(Cl)c1)c1cccn1-c1cccnc1,test,8,1,1,465742
pos,POS-C035802,O=C(NCc1cccc(N2CCCC2=O)c1)N1CCCC(CO)C1,test,8,1,1,233221
pos,POS-C035804,O=C(NCc1cccc(O)c1)C1CCN(c2cnccn2)CC1,test,5,1,1,180900
pos,POS-C035805,O=C(NCc1cccc(O)c1)NC1CCN(C(=O)C2CC2)CC1,test,5,1,1,190092
pos,POS-C035810,O=C(NCc1cccc2ccccc12)N1CC(n2nccn2)C1,test,5,1,1,523237
pos,POS-C035825,O=C(NCc1ccccc1)N1CCN(Cc2nc3cc(Cl)ccc3o2)CC1,test,5,1,1,284161
pos,POS-C035828,O=C(NCc1ccccc1)NC1Cc2ccccc2C1,test,8,1,1,171306
pos,POS-C035829,O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,test,5,1,1,489384
pos,POS-C035832,O=C(NCc1ccccc1)NCC(c1ccsc1)N1CCCC1,test,8,1,1,228869
pos,POS-C035835,O=C(NCc1ccccc1)Nc1ccc2onc(CN3CCOCC3)c2c1,test,5,1,1,287792
pos,POS-C035854,O=C(NCc1ccccc1Cl)c1ccc(N2CCCC2)nn1,test,6,1,1,129785
pos,POS-C035855,O=C(NCc1ccccc1Cl)c1nnn(-c2ccccc2)n1,test,5,1,1,83418
pos,POS-C035856,O=C(NCc1ccccc1Cn1cncn1)Nc1cn[nH]c1-c1nccs1,test,5,1,1,522888
pos,POS-C035864,O=C(NCc1ccccn1)c1ccc(=O)n(Cc2ccccc2)n1,test,8,1,1,204719
pos,POS-C035870,O=C(NCc1cccnc1)C1CC(=O)N(c2ccc(Cl)c(F)c2)C1,test,5,1,1,161050
pos,POS-C035892,O=C(NCc1ccco1)C1CCCN1c1ccnc2c(F)cccc12,test,7,1,1,245632
pos,POS-C035893,O=C(NCc1ccco1)N1CCCC(OCc2nc(C3CC3)no2)C1,test,5,1,1,525996
pos,POS-C035895,O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1,test,5,1,1,489575
pos,POS-C035896,O=C(NCc1ccco1)c1ccc(-c2ccc(Cl)c(Cl)c2)o1,test,5,1,1,460664
pos,POS-C035901,O=C(NCc1ccco1)c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1,test,8,1,1,548531
pos,POS-C035903,O=C(NCc1ccco1)c1cccc2c(Br)cccc12,test,5,1,1,116832
pos,POS-C035908,O=C(NCc1cccs1)N(Cc1ccco1)C1CCOCC1,test,8,1,1,142674
pos,POS-C035915,O=C(NCc1cccs1)NCC1Cc2ccccc2CO1,test,5,1,1,134827
pos,POS-C035919,O=C(NCc1cccs1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1,test,5,1,1,155949
pos,POS-C035922,O=C(NCc1ccn(C2CCCC2)n1)c1cncnc1,test,5,1,1,69638
pos,POS-C035924,O=C(NCc1ccnc(-c2ccco2)c1)NCc1cccs1,test,8,1,1,124148
pos,POS-C035926,O=C(NCc1ccnc(-c2ccco2)c1)c1ccc(Cl)s1,test,7,1,1,82281
pos,POS-C035932,O=C(NCc1ccnc(-n2ccnc2)c1)c1cncc2ccccc12,test,6,1,1,240505
pos,POS-C035936,O=C(NCc1ccnc(N2CCOCC2)c1)C1CC1,test,8,1,1,73425
pos,POS-C035945,O=C(NCc1ccsc1)C1c2ccccc2Oc2ccccc21,test,8,1,1,477941
pos,POS-C035952,O=C(NCc1cn(CCO)c(=O)[nH]c1=O)c1ccc2c(c1)CCCC2,test,5,1,1,221590
pos,POS-C035957,O=C(NCc1cnc2n1CCCC2)C1CCCN1C(=O)c1ccc(Br)cc1,test,5,1,1,288651
pos,POS-C035958,O=C(NCc1cnc[nH]1)c1cc(-c2ccccc2)no1,test,5,1,1,58192
pos,POS-C035968,O=C(NCc1cnn2ccccc12)C1(c2cccs2)CCCC1,test,8,1,1,214303
pos,POS-C035989,O=C(NCc1nc2ncccc2[nH]1)c1csc(C2CCCO2)n1,test,5,1,1,91255
pos,POS-C036014,O=C(NCc1nnc2cc(C(F)(F)F)ccn12)N1CCOCC1,test,8,1,1,41634
pos,POS-C036024,O=C(NCc1nnnn1C1CCCCC1)c1c(F)cccc1F,test,5,1,1,95533
pos,POS-C036029,O=C(NCc1noc2c1CCCC2)NC1CCCN(Cc2ccc(F)cc2F)C1=O,test,8,1,1,317041
pos,POS-C036047,O=C(NNC1CC(=O)N(c2ccc(F)c(Cl)c2)C1=O)c1ccncc1,test,5,1,1,116952
pos,POS-C036048,O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ccnnc2)ccc1F,test,5,1,1,157921
pos,POS-C036074,O=C(NOCc1cccnc1)C1CCCc2cn[nH]c21,test,5,1,1,510086
pos,POS-C036075,O=C(NOCc1cccnc1)C1CCS(=O)(=O)c2ccccc21,test,5,1,1,127656
pos,POS-C036080,O=C(NS(=O)(=O)CC1CCCCC1)C1CCCC1C(F)F,test,5,1,1,78575
pos,POS-C036088,O=C(NS(=O)(=O)c1cccc2ncccc12)C1CC1,test,5,1,1,38610
pos,POS-C036091,O=C(N[C@@H](C(=O)O)c1ccccc1)c1ccccc1,test,5,1,1,86455
pos,POS-C036105,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc(-c2ccccn2)nc2ccccc12,test,8,1,1,362016
pos,POS-C036106,O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1,test,5,1,1,204107
pos,POS-C036111,O=C(N[C@@H](c1ccccc1)[C@@H](NC(=O)c1ccccn1)c1ccccc1)c1ccccn1,test,8,1,1,383688
pos,POS-C036122,O=C(N[C@@H]1CC(Cn2cccn2)C[C@H]1O)c1cnc2c(c1)CCCO2,test,5,1,1,225752
pos,POS-C036123,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1cc2c(cn1)CCCC2,test,8,1,1,265054
pos,POS-C036124,O=C(N[C@@H]1CC(Cn2ccnc2)C[C@H]1O)c1ccc2ccccc2c1,test,8,1,1,284814
pos,POS-C036126,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,8,1,1,385717
pos,POS-C036141,O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nccs1)C1COc2ccccc2O1,test,8,1,1,307373
pos,POS-C036152,O=C(N[C@H]1CS[C@@H](C(=O)O)C1)C1CCN(C(=O)N2CCCC2)CC1,test,5,1,1,153633
pos,POS-C036156,O=C(Nc1[nH]c(=O)ncc1I)c1ccccc1,test,8,1,1,504881
pos,POS-C036159,O=C(Nc1c(Cl)ccc2nsnc12)c1ccc2c(c1)OCCO2,test,8,1,1,81029
pos,POS-C036162,O=C(Nc1c(F)cccc1F)N1CCN(Cc2nnnn2-c2ccc(Cl)cc2)CC1,test,7,1,1,244728
pos,POS-C036167,O=C(Nc1cc(-c2cccc(Cl)c2)on1)NC1CCC(O)CC1,test,5,1,1,462452
pos,POS-C036178,O=C(Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1)C1CCCCC1,test,8,1,1,345684
pos,POS-C036188,O=C(Nc1cc(C2CCCC2)[nH]n1)c1cc(O)ccc1Cl,test,5,1,1,92040
pos,POS-C036192,O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1,test,8,1,1,156022
pos,POS-C036204,O=C(Nc1cc(F)cc(F)c1)N1CCN(c2ncccc2F)CC1,test,5,1,1,123248
pos,POS-C036214,O=C(Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1ccccc1Br,test,5,1,1,242375
pos,POS-C036218,O=C(Nc1cc2n(n1)CCCC2)N1CCC(OC2CCOC2)CC1,test,8,1,1,195913
pos,POS-C036231,O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1=COCCO1,test,8,1,1,200369
pos,POS-C036235,O=C(Nc1ccc(-c2nn3cnnc3s2)cc1)c1cccs1,test,5,1,1,80804
pos,POS-C036240,O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F,test,4,1,1,198058
pos,POS-C036251,O=C(Nc1ccc(C(=O)N2CCCC2)cc1)Nc1cccc(Cl)c1,test,8,1,1,208924
pos,POS-C036256,O=C(Nc1ccc(C(=O)O)cc1)NC1CC1,test,8,1,1,13331
pos,POS-C036267,O=C(Nc1ccc(CC(=O)N2CCCC2)cc1)c1cccc(F)c1,test,8,1,1,478975
pos,POS-C036271,O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cccc(Cl)c2)o1,test,5,1,1,332314
pos,POS-C036275,O=C(Nc1ccc(Cc2ccncc2)cc1)c1ccccc1O,test,8,1,1,241560
pos,POS-C036286,O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl,test,5,1,1,166002
pos,POS-C036289,O=C(Nc1ccc(Cl)cc1)C1CN(C(=O)c2cccc(-c3ccco3)c2)CC(F)(F)C1,test,5,1,1,348332
pos,POS-C036292,O=C(Nc1ccc(Cl)cc1)N1CCN(c2cccc3[nH]ccc23)CC1,test,5,1,1,478705
pos,POS-C036299,O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,test,5,1,1,527496
pos,POS-C036301,O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O,test,8,1,1,157554
pos,POS-C036306,O=C(Nc1ccc(Cl)cc1Cl)c1cc2n(n1)CCCO2,test,5,1,1,36393
pos,POS-C036311,O=C(Nc1ccc(Cl)nc1)C(Cc1ccccc1)n1cccc1,test,5,1,1,203146
pos,POS-C036313,O=C(Nc1ccc(Cn2ccnc2)cc1)c1cccc(Cn2ccnc2)c1,test,5,1,1,307454
pos,POS-C036318,O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2,test,5,1,1,174396
pos,POS-C036325,O=C(Nc1ccc(F)cc1F)N1CCC(n2cnc3cc(Cl)ccc3c2=O)CC1,test,5,1,1,276098
pos,POS-C036326,O=C(Nc1ccc(F)cc1F)[C@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,test,8,1,1,347556
pos,POS-C036331,O=C(Nc1ccc(I)cn1)c1cccnc1,test,8,1,1,20140
pos,POS-C036340,O=C(Nc1ccc(N2CCN(c3ccccc3)C2=O)nc1)c1cc(F)cc(F)c1,test,4,1,1,303397
pos,POS-C036355,O=C(Nc1ccc(OC(F)F)cc1)NC1CC(=O)N(c2ccc3c(c2)OCCO3)C1,test,8,1,1,279493
pos,POS-C036357,O=C(Nc1ccc(OC(F)F)cc1F)c1cccc(Nc2ncccn2)c1,test,8,1,1,198984
pos,POS-C036361,O=C(Nc1ccc(OCC2CCCO2)cc1)c1cccs1,test,8,1,1,132658
pos,POS-C036364,O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)N1CCN2CCOCC2C1,test,8,1,1,255457
pos,POS-C036377,O=C(Nc1ccc(SCc2ccccc2F)nn1)c1ccco1,test,8,1,1,117381
pos,POS-C036382,O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1,test,5,1,1,412443
pos,POS-C036384,O=C(Nc1ccc2[nH]ncc2c1)C1CCn2c(cnc2C2CCCCC2)C1,test,5,1,1,320455
pos,POS-C036398,O=C(Nc1ccc2c(c1)CN(C(=O)c1ccco1)CC2)C1CC1,test,8,1,1,210398
pos,POS-C036400,O=C(Nc1ccc2c(c1)COC2)c1coc(C2CCOCC2)n1,test,5,1,1,171608
pos,POS-C036410,O=C(Nc1ccc2c(c1)OCCO2)Nc1cccc2ccccc12,test,8,1,1,241725
pos,POS-C036414,O=C(Nc1ccc2c(c1)OCCO2)c1cccn(Cc2c(F)cccc2Cl)c1=O,test,5,1,1,303267
pos,POS-C036417,O=C(Nc1ccc2c(c1)OCO2)N1CC(c2nc(C3CC3)no2)C1,test,8,1,1,128528
pos,POS-C036420,O=C(Nc1ccc2c(c1)OCO2)N1CCOC(c2ccccc2)C1,test,5,1,1,210970
pos,POS-C036430,O=C(Nc1ccc2n[nH]nc2c1)C1CC(=O)N(C2CCCC2)C1,test,5,1,1,139961
pos,POS-C036432,O=C(Nc1ccc2nc(-c3ccccc3)oc2c1)c1ccccc1,test,6,1,1,537105
pos,POS-C036437,O=C(Nc1ccc2ncn(C3CC3)c(=O)c2c1)c1cccnc1,test,8,1,1,159994
pos,POS-C036447,O=C(Nc1cccc(-c2ccn[nH]2)c1)c1ncnc2c1CCCC2,test,8,1,1,528825
pos,POS-C036457,O=C(Nc1cccc(C(=O)N2CCCC2)c1)c1ccco1,test,8,1,1,127102
pos,POS-C036459,O=C(Nc1cccc(C(=O)N2CCCCC2)c1)c1ccncc1,test,8,1,1,473877
pos,POS-C036460,O=C(Nc1cccc(C(=O)N2CCC[C@@H](CN3CCOCC3)C2)c1)c1ccc2nc[nH]c2c1,test,5,1,1,379631
pos,POS-C036471,O=C(Nc1cccc(Cl)c1)C1C2CCCCC21,test,5,1,1,509893
pos,POS-C036480,O=C(Nc1cccc(Cl)c1N1CCCC1)c1cccnc1Cl,test,8,1,1,516195
pos,POS-C036484,O=C(Nc1cccc(Cn2cncn2)c1)N1CCCC(N2CCCC2)C1,test,8,1,1,269435
pos,POS-C036490,O=C(Nc1cccc(N2CCCC2=O)c1)c1ccc(C(F)(F)F)cc1,test,8,1,1,201651
pos,POS-C036498,O=C(Nc1cccc(NCc2ccncc2)c1)c1ccccc1Cl,test,16,1,1,240907
pos,POS-C036518,O=C(Nc1cccc2ncccc12)c1ccc(Br)o1,test,8,1,1,80360
pos,POS-C036524,O=C(Nc1ccccc1)C(O)C(O)C(=O)Nc1ccccc1,test,5,1,1,127620
pos,POS-C036526,O=C(Nc1ccccc1)C1CCN(S(=O)(=O)c2cccc(F)c2F)CC1,test,5,1,1,209243
pos,POS-C036529,O=C(Nc1ccccc1)N1CCCN(C2CCSCC2)CC1,test,5,1,1,194843
pos,POS-C036551,O=C(Nc1ccccc1)c1ccccc1O,test,5,1,1,37408
pos,POS-C036557,O=C(Nc1ccccc1-c1cn2c(n1)SCC2)c1ccco1,test,8,1,1,119374
pos,POS-C036583,O=C(Nc1ccccc1COC(=O)c1ccco1)c1ccco1,test,5,1,1,158360
pos,POS-C036603,O=C(Nc1ccccc1N1CCCCC1)c1cc2ccccc2o1,test,5,1,1,282415
pos,POS-C036612,O=C(Nc1ccccc1OCC1CCCO1)NC1CCCCC1,test,5,1,1,477195
pos,POS-C036618,O=C(Nc1cccn(CC(F)(F)F)c1=O)N1CCOC(Cc2ccccc2)C1,test,5,1,1,251734
pos,POS-C036624,O=C(Nc1cccn2ncnc12)c1ccccc1C(F)(F)F,test,8,1,1,455773
pos,POS-C036631,O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1,test,15,1,1,155831
pos,POS-C036643,O=C(Nc1cccs1)N(Cc1cnc2ccccn12)C1CC1,test,13,1,1,128585
pos,POS-C036647,O=C(Nc1cccs1)N1CCn2cccc2C1c1ccncc1,test,5,1,1,165459
pos,POS-C036648,O=C(Nc1ccn(-c2ncccc2Cl)n1)C1CCCN1C(=O)c1ccncc1,test,5,1,1,243038
pos,POS-C036652,O=C(Nc1ccn(CC(=O)N2CCOCC2)n1)c1ccccc1CCC(F)(F)F,test,8,1,1,255135
pos,POS-C036655,O=C(Nc1ccn(Cc2ccc(Cl)cc2)n1)c1cccc(F)c1,test,8,1,1,157232
pos,POS-C036661,O=C(Nc1ccnc(N2CCCCC2)c1)N1CCCC1,test,8,1,1,110923
pos,POS-C036672,O=C(Nc1ccncc1)N1CCCCC1c1ccccc1,test,8,1,1,175233
pos,POS-C036673,O=C(Nc1ccncc1)[C@H]1C[C@H]1C(=O)O,test,8,1,1,592
pos,POS-C036678,O=C(Nc1ccncc1)c1cnn(-c2ccccc2F)c1C(F)(F)F,test,8,1,1,460622
pos,POS-C036680,O=C(Nc1ccnn1-c1ccc(F)cc1)NC1CC(C(=O)O)C1,test,5,1,1,90169
pos,POS-C036684,O=C(Nc1cn[nH]c1-c1ccccn1)c1ccn(-c2ccc(Br)cc2)n1,test,8,1,1,198637
pos,POS-C036696,O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1,test,8,1,1,200184
pos,POS-C036698,O=C(Nc1cnc(N2CCCC2)nc1)c1cc(F)cc(F)c1,test,6,1,1,512790
pos,POS-C036704,O=C(Nc1cnc2c(c1)CCCC2)N1CCC(F)(F)C(CO)C1,test,8,1,1,144922
pos,POS-C036706,O=C(Nc1cnc2c(c1)COCC2)c1cccc(C2CCOC2)c1,test,8,1,1,252533
pos,POS-C036722,O=C(Nc1cnn(CC2CC2)c1)N1CC(O)C2(CC2)C1,test,5,1,1,75710
pos,POS-C036728,O=C(Nc1cnn(CC2CCCO2)c1)c1cn(-c2ccccc2)nn1,test,8,1,1,173325
pos,POS-C036732,O=C(Nc1cnn(CCN2CCOCC2)c1)c1cc(C2CC2)on1,test,8,1,1,146765
pos,POS-C036734,O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)C1CCCO1,test,8,1,1,89110
pos,POS-C036739,O=C(Nc1cnn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12)N1CC[C@H](O)C1,test,29,1,1,312462
pos,POS-C036753,O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)C1CC1,test,8,1,1,88008
pos,POS-C036762,O=C(Nc1nc(C2CC2)cs1)NC1CCN(c2nccs2)CC1,test,5,1,1,104377
pos,POS-C036771,O=C(Nc1nc(Cc2ccc(F)cc2)no1)N1CCCC1,test,8,1,1,63814
pos,POS-C036789,O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1,test,4,1,1,477525
pos,POS-C036798,O=C(Nc1nc2ccccc2s1)c1ccccc1C(F)(F)F,test,5,1,1,460558
pos,POS-C036800,O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1,test,5,1,1,156337
pos,POS-C036803,O=C(Nc1ncc(Cc2cccc(F)c2)s1)N1CCOCC1,test,8,1,1,513315
pos,POS-C036807,O=C(Nc1ncc(Oc2ccccc2)cn1)C1CCCCO1,test,8,1,1,130943
pos,POS-C036812,O=C(Nc1nccs1)C1C2CC3C(OC(=O)C31)C2Br,test,5,1,1,449044
pos,POS-C036822,O=C(Nc1nccs1)c1sc2cc(Cl)ccc2c1Cl,test,8,1,1,34265
pos,POS-C036825,O=C(Nc1nn(-c2ccc(F)cc2)c2c1CCC2)C1CCOCC1,test,8,1,1,216696
pos,POS-C036831,O=C(Nc1nnc(C(F)(F)F)s1)N1CCC(CO)CC1,test,5,1,1,3147
pos,POS-C036832,O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(Cl)cc1,test,5,1,1,92226
pos,POS-C036863,O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2,test,15,1,1,663
pos,POS-C036873,O=C(O)C(Cc1ccccc1)Nc1ncnc2ccccc12,test,6,1,1,162146
pos,POS-C036874,O=C(O)C(Cc1cnc[nH]1)N1C(=O)c2ccccc2C1=O,test,8,1,1,56778
pos,POS-C036876,O=C(O)C(NCc1ccccc1)c1c[nH]c2ccccc12,test,5,1,1,164480
pos,POS-C036885,O=C(O)C(c1ccccc1F)N1CCCC(n2cncn2)C1,test,8,1,1,95839
pos,POS-C036890,O=C(O)C1(C(=O)N2CCOC(c3cccc(OC(F)F)c3)C2)CC1,test,5,1,1,130195
pos,POS-C036906,O=C(O)C1(c2nccc3ccccc23)CC1,test,8,1,1,37358
pos,POS-C036910,O=C(O)C12CCCN1CCC2,test,8,1,1,435958
pos,POS-C036925,O=C(O)C1C=CC(NS(=O)(=O)c2ccc3c(c2)OCCO3)C1,test,5,1,1,65013
pos,POS-C036926,O=C(O)C1CC(=O)N(C2CCCC2)C1,test,9,1,1,447155
pos,POS-C036940,O=C(O)C1CC(=O)N(c2ccc(F)cc2F)C1,test,8,1,1,20656
pos,POS-C036955,O=C(O)C1CC1C(=O)Nc1ccc2ncccc2c1,test,8,1,1,453525
pos,POS-C036959,O=C(O)C1CC2CCCCC2N1C(=O)c1cscn1,test,8,1,1,451909
pos,POS-C036967,O=C(O)C1CCC(=O)N(c2cccc(F)c2)C1,test,8,1,1,23862
pos,POS-C036983,O=C(O)C1CCCC(C(=O)NCC2(CO)CC2)C1,test,5,1,1,52555
pos,POS-C036991,O=C(O)C1CCCCC1c1nc2ccccc2[nH]1,test,8,1,1,66363
pos,POS-C036993,O=C(O)C1CCCCCN1,test,8,1,1,501271
pos,POS-C037019,O=C(O)C1CCCN(C(=O)c2ccc(-c3ccccc3Cl)o2)C1,test,5,1,1,163721
pos,POS-C037020,O=C(O)C1CCCN(C(=O)c2ccc(Cl)cc2)C1,test,8,1,1,41365
pos,POS-C037041,O=C(O)C1CCCN(c2ncccc2Cl)C1,test,8,1,1,14056
pos,POS-C037050,O=C(O)C1CCCN1C(=O)c1ccc(-c2cncnc2)cc1,test,5,1,1,124310
pos,POS-C037060,O=C(O)C1CCCN1S(=O)(=O)c1ccc(F)cc1,test,5,1,1,12897
pos,POS-C037062,O=C(O)C1CCCN1S(=O)(=O)c1ccccc1F,test,5,1,1,12902
pos,POS-C037079,O=C(O)C1CCN(C(=O)N2CCCC2)CC1,test,8,1,1,448445
pos,POS-C037087,O=C(O)C1CCN(C(=O)c2ccc(NC(=O)C3CCCOC3)cc2)CC1,test,8,1,1,264490
pos,POS-C037088,O=C(O)C1CCN(C(=O)c2ccc(Oc3ccccc3)o2)CC1,test,5,1,1,523435
pos,POS-C037102,O=C(O)C1CCN(c2ccccc2Cl)C1,test,8,1,1,12631
pos,POS-C037111,O=C(O)C1CCN1S(=O)(=O)c1ccccc1,test,5,1,1,2253
pos,POS-C037112,O=C(O)C1CCNC1c1ccccc1,test,8,1,1,14710
pos,POS-C037114,O=C(O)C1CCNc2ccccc21,test,8,1,1,1710
pos,POS-C037128,O=C(O)C1CN(C(=O)OCc2ccccc2)CCN1,test,8,1,1,45707
pos,POS-C037130,O=C(O)C1CN(CC(F)F)C1,test,8,1,1,430951
pos,POS-C037132,O=C(O)C1CN(S(=O)(=O)c2c[nH]c3ncccc23)CCC1(F)F,test,5,1,1,451260
pos,POS-C037136,O=C(O)C1CNc2ccc(F)cc2C1,test,8,1,1,220
pos,POS-C037138,O=C(O)C1COCCN1C(=O)CCc1cccnc1,test,5,1,1,45597
pos,POS-C037144,O=C(O)C1CSc2cnnn2C1,test,8,1,1,500993
pos,POS-C037163,O=C(O)CC(NC(=O)c1ccc2cc[nH]c2c1)c1cccs1,test,5,1,1,121093
pos,POS-C037165,O=C(O)CC(NS(=O)(=O)c1cccnc1)c1cccc(Cl)c1,test,8,1,1,58956
pos,POS-C037168,O=C(O)CC1(CC(=O)Nc2ccc(C(F)(F)F)cc2)CCCC1,test,5,1,1,134133
pos,POS-C037170,O=C(O)CC1(Cn2cnnn2)CCCCC1,test,5,1,1,5367
pos,POS-C037173,O=C(O)CC1=NN(c2cccc(Cl)c2)C(=O)C1,test,8,1,1,20603
pos,POS-C037180,O=C(O)CC1C(=O)Nc2ccccc21,test,5,1,1,9847
pos,POS-C037181,O=C(O)CC1CC(C(=O)c2ccccc2)=C2SCCN2C1=O,test,10,1,1,125252
pos,POS-C037182,O=C(O)CC1CCC(=O)N1,test,5,1,1,501019
pos,POS-C037185,O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1,test,4,1,1,546953
pos,POS-C037188,O=C(O)CC1CCCCC(=O)N1,test,8,1,1,501820
pos,POS-C037194,O=C(O)CC1CCCN(C(=O)c2cc(C3CC3)nc(C(F)(F)F)c2)C1,test,5,1,1,174423
pos,POS-C037200,O=C(O)CC1CCCN1C(=O)c1ccc2cc[nH]c2c1,test,5,1,1,513353
pos,POS-C037203,O=C(O)CC1CCN(C(=O)C2CCC(F)(F)CC2)CC1,test,5,1,1,76517
pos,POS-C037216,O=C(O)CC1COCCN1C(=O)C1OCCc2ccccc21,test,5,1,1,140957
pos,POS-C037228,O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,test,5,1,1,457391
pos,POS-C037232,O=C(O)CCC(=O)Nc1ccc(OCCC2CCCCC2)cc1,test,8,1,1,234334
pos,POS-C037235,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,test,13,1,1,451288
pos,POS-C037238,O=C(O)CCC(=O)Nc1ccccc1C(=O)N1CCCCCC1,test,5,1,1,187250
pos,POS-C037243,O=C(O)CCC1=NS(=O)(=O)c2ccccc2N1,test,5,1,1,653
pos,POS-C037246,O=C(O)CCC1CCCN(C(=O)CC(F)(F)F)C1,test,5,1,1,17250
pos,POS-C037247,O=C(O)CCC1CCCN(C(=O)CCc2cccnc2)C1,test,8,1,1,148239
pos,POS-C037260,O=C(O)CCCC(=O)Nc1ccc(CN2CCOCC2)cc1,test,5,1,1,148651
pos,POS-C037261,O=C(O)CCCC(=O)Nc1ccccc1C(=O)N1CCOCC1,test,5,1,1,143100
pos,POS-C037265,O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,test,5,1,1,490674
pos,POS-C037280,O=C(O)CCCNC(=O)c1ccc2c(c1)CCC(=O)N2,test,5,1,1,66656
pos,POS-C037287,O=C(O)CCN(CC1CCCO1)C(=O)C1CCCOC1,test,5,1,1,78986
pos,POS-C037292,O=C(O)CCN(Cc1ccccc1)C(=O)C1CCOCC1,test,5,1,1,147347
pos,POS-C037294,O=C(O)CCN1C(=O)CCc2cc(F)ccc21,test,16,1,1,23907
pos,POS-C037298,O=C(O)CCN1CCCC1=O,test,5,1,1,431573
pos,POS-C037309,O=C(O)CCNC(=O)c1cccc(-n2ccnc2)c1,test,5,1,1,40372
pos,POS-C037313,O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1,test,5,1,1,336539
pos,POS-C037319,O=C(O)CC[C@H](NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,test,5,1,1,509632
pos,POS-C037321,O=C(O)CCc1ccc(=O)[nH]c1,test,8,1,1,439141
pos,POS-C037327,O=C(O)CCc1cnc2ccccc2c1,test,8,1,1,23008
pos,POS-C037328,O=C(O)CCc1cncc(F)c1,test,8,1,1,502333
pos,POS-C037339,O=C(O)CCc1nc2ccccc2[nH]1,test,13,1,1,398
pos,POS-C037347,O=C(O)CCn1cc(Cl)cn1,test,5,1,1,430066
pos,POS-C037354,O=C(O)CCn1cnc2ccccc21,test,8,1,1,331
pos,POS-C037360,O=C(O)CCn1ncc(=O)c2ccccc21,test,8,1,1,10794
pos,POS-C037377,O=C(O)CN1C(=O)NC2(CCN(Cc3ccccc3)CC2)C1=O,test,8,1,1,139192
pos,POS-C037390,O=C(O)CN1CCc2ccccc2C1=O,test,8,1,1,12113
pos,POS-C037397,O=C(O)CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccc(Cl)cc3)nc2)C1=O,test,5,1,1,277237
pos,POS-C037401,O=C(O)CNC(=O)C1CCOCC1,test,5,1,1,436034
pos,POS-C037405,O=C(O)CNC(=O)CNC(=O)c1ccc(F)cc1,test,5,1,1,11536
pos,POS-C037408,O=C(O)CNC(=O)N1CCc2ccccc2C1,test,8,1,1,450021
pos,POS-C037420,O=C(O)CNC(=O)c1cc2c(s1)CCC2,test,5,1,1,2189
pos,POS-C037426,O=C(O)CNC(=O)c1ccccc1C(F)(F)F,test,5,1,1,503393
pos,POS-C037431,O=C(O)CNC(=O)c1sc2ccccc2c1Cl,test,5,1,1,19847
pos,POS-C037432,O=C(O)CNC1CCCC1,test,5,1,1,501284
pos,POS-C037463,O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,test,23,1,1,121052
pos,POS-C037468,O=C(O)CSc1cccnc1Sc1ccc(Cl)cc1,test,5,1,1,506632
pos,POS-C037475,O=C(O)C[C@H](NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,test,5,1,1,348864
pos,POS-C037480,O=C(O)Cc1c[nH]c2cnccc12,test,8,1,1,445302
pos,POS-C037487,O=C(O)Cc1ccc(-n2cccn2)cc1,test,8,1,1,503862
pos,POS-C037493,O=C(O)Cc1ccc(NC(=O)Nc2ccc(Cl)cc2Cl)cc1,test,5,1,1,83113
pos,POS-C037500,O=C(O)Cc1ccc2nc[nH]c2c1,test,8,1,1,445262
pos,POS-C037501,O=C(O)Cc1ccc2ncsc2c1,test,8,1,1,444887
pos,POS-C037512,O=C(O)Cc1ccn(-c2ccccc2)n1,test,8,1,1,503854
pos,POS-C037514,O=C(O)Cc1ccn[nH]c1=O,test,5,1,1,429892
pos,POS-C037516,O=C(O)Cc1cnc2ccccc2c1,test,9,1,1,448773
pos,POS-C037518,O=C(O)Cc1cncc(F)c1,test,8,1,1,432816
pos,POS-C037521,O=C(O)Cc1cnn(-c2ccccc2)c1,test,8,1,1,503645
pos,POS-C037523,O=C(O)Cc1coc(-c2ccc(Cl)cc2)n1,test,8,1,1,448635
pos,POS-C037531,O=C(O)Cc1csc(-c2ccccc2Cl)n1,test,8,1,1,448596
pos,POS-C037532,O=C(O)Cc1csc(-c2ccccc2F)n1,test,8,1,1,20084
pos,POS-C037536,O=C(O)Cc1csc(CNC(=O)C2CCCC2)n1,test,5,1,1,29425
pos,POS-C037544,O=C(O)Cc1nc(C2CC2)n[nH]1,test,5,1,1,434294
pos,POS-C037547,O=C(O)Cc1nccs1,test,5,1,1,427538
pos,POS-C037548,O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12,test,5,1,1,465456
pos,POS-C037554,O=C(O)Cn1[nH]c2ccccc2c1=O,test,5,1,1,445774
pos,POS-C037556,O=C(O)Cn1c(C(F)(F)F)nc2ccccc21,test,8,1,1,6840
pos,POS-C037560,O=C(O)Cn1cc(-c2ccccc2)nn1,test,8,1,1,9351
pos,POS-C037565,O=C(O)Cn1cc(C2CC2)nn1,test,8,1,1,434320
pos,POS-C037566,O=C(O)Cn1cc(CCN2CCCC2c2cccc(Cl)c2)nn1,test,8,1,1,137013
pos,POS-C037580,O=C(O)Cn1ccnc1,test,10,1,1,557213
pos,POS-C037592,O=C(O)Cn1nc(C(F)(F)F)c2c1CCC2,test,8,1,1,446122
pos,POS-C037605,O=C(O)Cn1nnc2c1CCCC2,test,8,1,1,435336
pos,POS-C037624,O=C(O)[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1c1ccc(Cl)cc1,test,5,1,1,163698
pos,POS-C037630,O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21,test,5,1,1,366861
pos,POS-C037631,O=C(O)[C@@H]1C[C@H](F)CN1C(=O)OCc1ccccc1,test,5,1,1,41932
pos,POS-C037632,O=C(O)[C@@H]1C[C@H](NC(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)CS1,test,5,1,1,30993
pos,POS-C037635,O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccc(Cl)cc2Cl)N1,test,5,1,1,527233
pos,POS-C037642,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1,test,5,1,1,369039
pos,POS-C037644,O=C(O)[C@H](Cc1ccccc1)NC(=O)N1CCc2ccccc21,test,5,1,1,210194
pos,POS-C037646,O=C(O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1,test,8,1,1,456444
pos,POS-C037660,O=C(O)[C@H]1CC[C@@H](C2CCN(C(=O)c3cnc4n3CCC4)CC2)O1,test,5,1,1,526155
pos,POS-C037661,O=C(O)[C@H]1CC[C@@H]1C(=O)NCc1c[nH]c(=O)c2ccccc12,test,5,1,1,127500
pos,POS-C037664,O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)cc1,test,8,1,1,209039
pos,POS-C037669,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,test,8,1,1,391848
pos,POS-C037673,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,test,8,1,1,305955
pos,POS-C037682,O=C(O)c1c(C(F)(F)F)nc2n1CCCC2,test,8,1,1,446130
pos,POS-C037685,O=C(O)c1c(C2CC2)nc2sccn12,test,8,1,1,445605
pos,POS-C037689,O=C(O)c1c(F)cccc1-n1cccn1,test,8,1,1,6997
pos,POS-C037692,O=C(O)c1c2c(nc3ccccc13)/C(=C\c1ccco1)CCC2,test,5,1,1,532677
pos,POS-C037700,O=C(O)c1c[nH]c2cccnc12,test,6,1,1,437545
pos,POS-C037721,O=C(O)c1cc(-c2ccco2)[nH]n1,test,5,1,1,437682
pos,POS-C037723,O=C(O)c1cc(-c2ccncc2)nc2ccccc12,test,5,1,1,81219
pos,POS-C037726,O=C(O)c1cc(-n2ccnc2)ccn1,test,8,1,1,559828
pos,POS-C037747,O=C(O)c1cc(C2CCCCC2)[nH]n1,test,7,1,1,503020
pos,POS-C037749,O=C(O)c1cc(CCNC(=O)C2CCSCC2)[nH]n1,test,5,1,1,506079
pos,POS-C037750,O=C(O)c1cc(CN2CCCCC2)on1,test,8,1,1,4468
pos,POS-C037752,O=C(O)c1cc(Cl)c(Cl)cc1C(=O)N1CCCCC1,test,5,1,1,39343
pos,POS-C037757,O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1,test,6,1,1,497692
pos,POS-C037764,O=C(O)c1cc(F)cc2nccnc12,test,4,1,1,443948
pos,POS-C037770,O=C(O)c1cc(N2CCCC2)ncn1,test,8,1,1,440149
pos,POS-C037778,O=C(O)c1cc(N2CCNCC2)ccn1,test,8,1,1,3202
pos,POS-C037779,O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O,test,13,1,1,55652
pos,POS-C037799,O=C(O)c1cc2c(s1)CN(C1CCCC1)C2,test,13,1,1,28242
pos,POS-C037803,O=C(O)c1cc2ccc(F)cc2nn1,test,8,1,1,443953
pos,POS-C037807,O=C(O)c1cc2ccccc2nn1,test,8,1,1,444258
pos,POS-C037818,O=C(O)c1cc2n(n1)CCCO2,test,6,1,1,433884
pos,POS-C037821,O=C(O)c1cc2nc(C3CC3)cc(C(F)F)n2n1,test,5,1,1,504949
pos,POS-C037824,O=C(O)c1cc2nccc(C3CC3)n2n1,test,8,1,1,9365
pos,POS-C037830,O=C(O)c1ccc(-c2cccnc2)[nH]c1=O,test,8,1,1,20227
pos,POS-C037831,O=C(O)c1ccc(-c2ccco2)[nH]c1=O,test,6,1,1,7515
pos,POS-C037833,O=C(O)c1ccc(-c2ccncc2)[nH]c1=O,test,5,1,1,20217
pos,POS-C037836,O=C(O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,test,13,1,2,327959
pos,POS-C037847,O=C(O)c1ccc(-n2cccn2)c(F)c1,test,8,1,1,6944
pos,POS-C037848,O=C(O)c1ccc(-n2cccn2)cc1,test,8,1,1,8131
pos,POS-C037858,O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,test,21,1,1,302971
pos,POS-C037859,O=C(O)c1ccc(=O)n(-c2ccc(F)cc2)c1,test,7,1,1,34707
pos,POS-C037861,O=C(O)c1ccc(=O)n(-c2cccc(F)c2)c1,test,8,1,1,34738
pos,POS-C037862,O=C(O)c1ccc(=O)n(-c2ccccc2F)c1,test,8,1,1,34714
pos,POS-C037872,O=C(O)c1ccc(C(=O)NCC2CCCOC2)s1,test,5,1,1,28478
pos,POS-C037873,O=C(O)c1ccc(C(=O)N[C@@H](c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1,test,7,1,1,536996
pos,POS-C037877,O=C(O)c1ccc(CCNC(=O)C2Cc3ccccc32)cc1,test,8,1,1,208159
pos,POS-C037881,O=C(O)c1ccc(CN2CCCC2)cc1,test,8,1,1,28150
pos,POS-C037882,O=C(O)c1ccc(CN2CCCC2)o1,test,8,1,1,3853
pos,POS-C037883,O=C(O)c1ccc(CN2CCCC2)s1,test,8,1,1,3787
pos,POS-C037886,O=C(O)c1ccc(CN2CCCCC2)o1,test,8,1,1,16912
pos,POS-C037887,O=C(O)c1ccc(CN2CCCCC2)s1,test,8,1,1,16883
pos,POS-C037904,O=C(O)c1ccc(Cn2cccn2)o1,test,8,1,1,445740
pos,POS-C037907,O=C(O)c1ccc(F)c(N2CCCC2)c1,test,8,1,1,12837
pos,POS-C037924,O=C(O)c1ccc(N2CCNCC2)nc1,test,8,1,1,3210
pos,POS-C037927,O=C(O)c1ccc(NC(=O)C2CC2c2ccc3c(c2)OCCO3)cc1,test,5,1,1,244487
pos,POS-C037930,O=C(O)c1ccc(NC(=O)N2CCCCC2)c(F)c1,test,8,1,1,43289
pos,POS-C037931,O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,test,10,1,1,349278
pos,POS-C037957,O=C(O)c1ccc2[nH]c(=O)n(C3CC3)c2c1,test,8,1,1,10833
pos,POS-C037961,O=C(O)c1ccc2c(=O)[nH]ccc2n1,test,8,1,1,559493
pos,POS-C037968,O=C(O)c1ccc2c(c1)CCN2S(=O)(=O)c1cnc[nH]1,test,5,1,1,22732
pos,POS-C037975,O=C(O)c1ccc2c(n1)CCCC2,test,9,1,1,1718
pos,POS-C037976,O=C(O)c1ccc2c(n1)CCCN2,test,8,1,1,559044
pos,POS-C037988,O=C(O)c1ccc2cncn2c1,test,8,1,1,437582
pos,POS-C037994,O=C(O)c1ccc2nc(C3CC3)cn2c1,test,7,1,1,503610
pos,POS-C037997,O=C(O)c1ccc2nc[nH]c2c1,test,7,1,1,437598
pos,POS-C038005,O=C(O)c1ccc2nnc(C3CC3)n2c1,test,8,1,1,9509
pos,POS-C038013,O=C(O)c1cccc(-c2cnco2)c1,test,12,1,1,7371
pos,POS-C038015,O=C(O)c1cccc(-c2cscn2)c1,test,8,1,1,7298
pos,POS-C038017,O=C(O)c1cccc(-n2cc[nH]c2=O)c1,test,6,1,1,8420
pos,POS-C038018,O=C(O)c1cccc(-n2cccn2)c1,test,8,1,1,8089
pos,POS-C038023,O=C(O)c1cccc(C(=O)CCC2OC(n3cnc4c(=O)nc[nH]c43)C(O)C2O)c1,test,5,1,1,247317
pos,POS-C038026,O=C(O)c1cccc(C(=O)NC2CC2)c1,test,5,1,1,12144
pos,POS-C038039,O=C(O)c1cccc(CNC(=O)N2CCOCC2)c1,test,5,1,1,45618
pos,POS-C038043,O=C(O)c1cccc(CNc2ncnc3c2CCC3)c1,test,5,1,1,90455
pos,POS-C038060,O=C(O)c1cccc(NC(=O)c2cccs2)c1,test,8,1,1,35582
pos,POS-C038061,O=C(O)c1cccc(NCc2cccc(NC(=O)C3CCCC3)c2)n1,test,8,1,1,256327
pos,POS-C038066,O=C(O)c1cccc(Nc2ccncc2)c1,test,6,1,1,505128
pos,POS-C038067,O=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1,test,7,1,1,283637
pos,POS-C038069,O=C(O)c1cccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)c1,test,8,1,1,200811
pos,POS-C038075,O=C(O)c1cccc2[nH]c(=O)[nH]c12,test,10,1,1,437669
pos,POS-C038086,O=C(O)c1cccc2cn[nH]c12,test,5,1,1,437511
pos,POS-C038087,O=C(O)c1cccc2cnccc12,test,6,1,1,7176
pos,POS-C038094,O=C(O)c1ccccc1-c1ccccc1C(=O)NC1CC2CCC1O2,test,8,1,1,280998
pos,POS-C038100,O=C(O)c1ccccc1-n1cncn1,test,8,1,1,559867
pos,POS-C038103,O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1,test,5,1,1,274981
pos,POS-C038109,O=C(O)c1ccccc1C(=O)c1ccc(O)c(-c2ccccc2)c1,test,15,1,2,274194
pos,POS-C038110,O=C(O)c1ccccc1C(=O)c1ccc2c3c(cccc13)CC2,test,5,1,1,274169
pos,POS-C038112,O=C(O)c1ccccc1Cn1cncn1,test,8,1,1,9397
pos,POS-C038124,O=C(O)c1ccccc1Oc1ccccn1,test,8,1,1,35495
pos,POS-C038144,O=C(O)c1ccn(-c2ccc(Cl)cc2)n1,test,5,1,1,6739
pos,POS-C038157,O=C(O)c1ccn2c1CCCC2,test,5,1,1,440389
pos,POS-C038164,O=C(O)c1ccnc(C2CCCC2)n1,test,8,1,1,2621
pos,POS-C038174,O=C(O)c1ccnc(Oc2ccc(F)cc2F)c1,test,7,1,1,506453
pos,POS-C038179,O=C(O)c1ccnc2ccncc12,test,6,1,1,444292
pos,POS-C038188,O=C(O)c1ccnn1C1CCCC1,test,8,1,1,441169
pos,POS-C038192,O=C(O)c1cn(-c2ccc(F)cc2)c2cc(Cl)c(F)cc2c1=O,test,10,1,1,155431
pos,POS-C038197,O=C(O)c1cn(-c2ccccc2)cn1,test,7,1,1,8238
pos,POS-C038199,O=C(O)c1cn(-c2ccccc2C(F)(F)F)nn1,test,8,1,1,6492
pos,POS-C038201,O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,test,8,1,1,508715
pos,POS-C038217,O=C(O)c1cn(Cc2ccccn2)cc1C(F)(F)F,test,8,1,1,35057
pos,POS-C038222,O=C(O)c1cn2ccccc2n1,test,6,1,1,437492
pos,POS-C038244,O=C(O)c1cnc(C2CCCO2)s1,test,8,1,1,439208
pos,POS-C038250,O=C(O)c1cnc(N2CC3CCC2C3)s1,test,8,1,1,2662
pos,POS-C038260,O=C(O)c1cnc2ccccn2c1=O,test,5,1,1,559506
pos,POS-C038262,O=C(O)c1cnc2cccnn12,test,8,1,1,432604
pos,POS-C038263,O=C(O)c1cnc2ccnn2c1C(F)F,test,8,1,1,436814
pos,POS-C038265,O=C(O)c1cnc2cnccc2c1,test,5,1,1,444303
pos,POS-C038268,O=C(O)c1cnc2n1CCOC2,test,8,1,1,433898
pos,POS-C038271,O=C(O)c1cnc2nccn2c1,test,8,1,1,432596
pos,POS-C038273,O=C(O)c1cnc2scc(-c3ccccc3)n2c1=O,test,8,1,1,54368
pos,POS-C038274,O=C(O)c1cnc2sccc2c1,test,8,1,1,437029
pos,POS-C038288,O=C(O)c1cnn(-c2cccc(NC(=O)C3CCCOC3)c2)c1C(F)(F)F,test,5,1,1,522533
pos,POS-C038292,O=C(O)c1cnn(-c2ccccc2Cl)c1,test,8,1,1,6731
pos,POS-C038300,O=C(O)c1cnn(C2CCCCC2)c1,test,8,1,1,502985
pos,POS-C038306,O=C(O)c1cnn2c1CCCC2,test,8,1,1,435065
pos,POS-C038315,O=C(O)c1cnnc(-c2ccccc2)c1,test,8,1,1,448666
pos,POS-C038319,O=C(O)c1coc(-c2c(F)cccc2F)n1,test,8,1,1,6240
pos,POS-C038321,O=C(O)c1coc(-c2ccccc2Cl)n1,test,8,1,1,6386
pos,POS-C038327,O=C(O)c1coc(CN2CC=C(c3ccc(F)cc3)CC2)n1,test,5,1,1,123516
pos,POS-C038335,O=C(O)c1csc(-c2ncccc2F)n1,test,5,1,1,443961
pos,POS-C038353,O=C(O)c1csc2cncn12,test,8,1,1,429510
pos,POS-C038357,O=C(O)c1n[nH]c2c1CCC2,test,7,1,1,433842
pos,POS-C038358,O=C(O)c1n[nH]c2c1CCCC2,test,7,1,1,434920
pos,POS-C038359,O=C(O)c1n[nH]c2c1CCCCC2,test,8,1,1,440997
pos,POS-C038368,O=C(O)c1nc2c(s1)CCC2,test,5,1,1,433288
pos,POS-C038369,O=C(O)c1nc2c(s1)CCCC2,test,5,1,1,438905
pos,POS-C038377,O=C(O)c1ncc(Cc2ccccc2)o1,test,8,1,1,21144
pos,POS-C038380,O=C(O)c1nccc2ccccc12,test,8,1,1,7196
pos,POS-C038389,O=C(O)c1ncn2c1CCCC2,test,6,1,1,435014
pos,POS-C038397,O=C(O)c1ncsc1C1CC1,test,8,1,1,433315
pos,POS-C038408,O=C(O)c1nn(Cn2cccn2)cc1Cl,test,4,1,1,437854
pos,POS-C038409,O=C(O)c1nnc2c(C(F)(F)F)cccn12,test,8,1,1,436694
pos,POS-C038415,O=C(O)c1nnn(-c2ccc3c(c2)OCO3)c1-c1ccncc1,test,5,1,1,81273
pos,POS-C038426,O=C(O)c1sc2ccsc2c1CNC(=O)C1CCCCO1,test,5,1,1,64980
pos,POS-C038431,O=C(O)c1scnc1C1CC1,test,5,1,1,433301
pos,POS-C038438,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,5,1,1,384410
pos,POS-C038456,O=C(OCC1OC(Oc2ccc(/C=C\c3cc(O)cc(O)c3)cc2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,test,5,1,1,391835
pos,POS-C038458,O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(O)C2O)C(O)C(O)C1O)c1ccccc1,test,5,1,1,394786
pos,POS-C038468,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,8,1,1,397805
pos,POS-C038477,O=C(OCc1ccccc1)N1CCNCC12CC2,test,5,1,1,71514
pos,POS-C038494,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,5,1,1,329703
pos,POS-C038513,O=C(Oc1ccc2ccccc2c1Cl)N1CCCCCC1,test,8,1,1,467728
pos,POS-C038518,O=C(Oc1ccccc1)c1cc2c(ccc3ccccc32)oc1=O,test,5,1,1,273585
pos,POS-C038519,O=C(Oc1ccccc1C(=S)N1CCOCC1)c1ccc(Cl)cc1,test,8,1,1,203346
pos,POS-C038540,O=C(c1c(F)cccc1F)N1CCOC(c2ccccc2)C1,test,8,1,1,161669
pos,POS-C038544,O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,test,8,1,1,544745
pos,POS-C038549,O=C(c1c[nH]c2cccnc12)N1CCCC1C1CCC1,test,8,1,1,137660
pos,POS-C038551,O=C(c1c[nH]cc1Cc1ccccc1)N1CCC(OCCO)CC1,test,5,1,1,264043
pos,POS-C038555,O=C(c1cc(-c2ccccc2)n[nH]1)N1CCc2nc3cc[nH]n3c(=O)c2C1,test,5,1,1,242236
pos,POS-C038561,O=C(c1cc(-c2ccco2)on1)N(Cc1ccoc1)Cc1cccs1,test,5,1,1,200436
pos,POS-C038574,O=C(c1cc(=O)[nH]c2ccc(Cl)cc12)N1CCN(S(=O)(=O)c2ccccc2)CC1,test,5,1,1,277198
pos,POS-C038579,O=C(c1cc(=O)c2ccccc2o1)N1CCOC12CCCCC2,test,8,1,1,215675
pos,POS-C038584,O=C(c1cc(C(F)F)ncn1)N1CCC2(C1)OCc1ccccc12,test,8,1,1,161605
pos,POS-C038586,O=C(c1cc(C2CC2)[nH]n1)N1CCC(Cc2ccccc2)CC1,test,8,1,1,261780
pos,POS-C038601,O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1,test,5,1,1,493489
pos,POS-C038606,O=C(c1cc(F)ccc1Cl)N1CCc2nc3cc[nH]n3c(=O)c2C1,test,5,1,1,116937
pos,POS-C038610,O=C(c1cc(O)ccc1C(F)(F)F)N1CCN(C2CC2)C(=O)C1,test,5,1,1,456906
pos,POS-C038615,O=C(c1cc2c(=O)nc[nH]c2cn1)N1CCN(C2CC2)C(=O)C1,test,8,1,1,512989
pos,POS-C038618,O=C(c1cc2c(nn1)CCC2)N1CCN(c2ncccn2)CC1,test,8,1,1,518398
pos,POS-C038628,O=C(c1cc2ccccc2[nH]1)N1CC(c2nc(-c3ccccc3)no2)C1,test,5,1,1,275738
pos,POS-C038639,O=C(c1cc2ccccn2c1)N1CCC(Oc2ccncc2)C1,test,8,1,1,206934
pos,POS-C038646,O=C(c1cc2n(n1)CCCO2)N1CCN(c2ccccn2)CC1,test,5,1,1,140071
pos,POS-C038655,O=C(c1ccc(-c2ccccc2)[nH]1)N1CCC(Cc2ncc[nH]2)CC1,test,8,1,1,539382
pos,POS-C038656,O=C(c1ccc(-c2ccccc2)cc1)N1CC(c2nc(C3CC3)no2)C1,test,8,1,1,307125
pos,POS-C038661,O=C(c1ccc(-c2ccsc2)cc1)N1CCC(n2ccnn2)C1,test,5,1,1,165601
pos,POS-C038664,O=C(c1ccc(-c2cnco2)cc1)N1CCCC(O)(C(F)(F)F)CC1,test,8,1,1,166595
pos,POS-C038695,O=C(c1ccc(Br)o1)N1CCC(Cc2ccccc2)CC1,test,8,1,1,169924
pos,POS-C038702,O=C(c1ccc(C(F)(F)F)cc1)N1CCN(c2ccc(-c3cccs3)nn2)CC1,test,8,1,1,276445
pos,POS-C038706,O=C(c1ccc(C(F)(F)F)nc1)N1CC(Cn2ccnc2)C1,test,8,1,1,509328
pos,POS-C038708,O=C(c1ccc(C(F)(F)F)nc1)N1CCC(COc2ccncc2Cl)CC1,test,5,1,1,205605
pos,POS-C038712,O=C(c1ccc(C(F)(F)F)s1)N1CCCN(c2nnc3ccc(Cl)cn23)CC1,test,5,1,1,161040
pos,POS-C038719,O=C(c1ccc(COc2cc(Cl)ccc2Cl)o1)N1CCSCC1,test,10,1,2,122420
pos,POS-C038725,O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCCCC1,test,8,1,1,286198
pos,POS-C038728,O=C(c1ccc(Cl)cc1)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1,test,8,1,1,355411
pos,POS-C038729,O=C(c1ccc(Cl)cc1)N1CCCCC1CO,test,8,1,1,44970
pos,POS-C038731,O=C(c1ccc(Cl)cc1)c1ccccc1C(=O)N1CCOCC1,test,5,1,1,203341
pos,POS-C038749,O=C(c1ccc(F)cc1)N1CCC[C@@H](c2nc(-c3ccc(F)cc3)no2)C1,test,5,1,1,276250
pos,POS-C038763,O=C(c1ccc(NC(=O)C2CCCO2)cc1)c1cccs1,test,5,1,1,125185
pos,POS-C038769,O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1,test,10,1,1,367369
pos,POS-C038774,O=C(c1ccc(O)cc1O)N1CCCCC1Cc1ccccc1,test,5,1,1,534506
pos,POS-C038777,O=C(c1ccc(OC(F)(F)F)cc1)N1CCOc2ncccc2C1,test,8,1,1,119018
pos,POS-C038779,O=C(c1ccc(OC(F)F)cn1)N1CCC2(CCOCC2)C1,test,8,1,1,98597
pos,POS-C038787,O=C(c1ccc(OCCCc2cnc[nH]2)cc1)C1CC1,test,5,1,1,134502
pos,POS-C038795,O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCc2ccccc21,test,5,1,1,252898
pos,POS-C038798,O=C(c1ccc2[nH]c(=O)[nH]c2n1)N1Cc2ccccc2-c2ccccc2C1,test,8,1,1,303753
pos,POS-C038801,O=C(c1ccc2[nH]ncc2c1)N1CCC(CO)CC1,test,5,1,1,68737
pos,POS-C038818,O=C(c1ccc2c(c1)OCO2)N1C[C@H]2C[C@@H]1CC2NS(=O)(=O)c1cccs1,test,5,1,1,472808
pos,POS-C038819,O=C(c1ccc2c(c1)n(Cc1ccccc1)c(=O)c1ccnn12)N1CCCCC1,test,8,1,1,351169
pos,POS-C038826,O=C(c1ccc2ccccc2n1)N1CC(Cn2cc(Br)cn2)C1,test,5,1,1,160952
pos,POS-C038839,O=C(c1ccc2nccnc2c1)N1CCCCC1,test,8,1,1,63880
pos,POS-C038848,O=C(c1ccc[nH]c1=O)N1CCC(Cc2ccc(F)cc2)CC1,test,8,1,1,213064
pos,POS-C038857,O=C(c1cccc(-n2cnnn2)c1)N1CCCC1Cc1ccc(F)cc1,test,5,1,1,245786
pos,POS-C038871,O=C(c1cccc(Cn2cncn2)c1)N1CCC2(CC1)OCCO2,test,8,1,1,469431
pos,POS-C038878,O=C(c1cccc(N2Cc3cccc(Cl)c3C2=O)c1)N1CCC2(CC1)CCN(c1ccncc1)CC2,test,6,1,1,402279
pos,POS-C038881,O=C(c1cccc(Nc2c(-c3ccccc3)nc3cnccn23)c1)N1CCOCC1,test,8,1,1,350117
pos,POS-C038885,O=C(c1cccc(OC(F)(F)F)c1)N1CCc2nc3cc[nH]n3c(=O)c2C1,test,5,1,1,157847
pos,POS-C038892,O=C(c1cccc2c1OCCN2)N1CCC(c2ccccc2)C1,test,8,1,1,252149
pos,POS-C038899,O=C(c1ccccc1)C1C2C=CC(C2)C1C(=O)c1ccccc1,test,5,1,1,306050
pos,POS-C038902,O=C(c1ccccc1)C1N(c2ccccc2)CCN1c1ccccc1,test,8,1,1,331369
pos,POS-C038903,O=C(c1ccccc1)N1CC(O)N(c2ccc(Cl)cc2)C1=S,test,5,1,1,118531
pos,POS-C038908,O=C(c1ccccc1)N1CCCN(c2ncnc3[nH]ccc23)CC1,test,8,1,1,214497
pos,POS-C038916,O=C(c1ccccc1)c1ccc2n1CC[C@@H]2C(=O)O,test,5,1,1,86402
pos,POS-C038930,O=C(c1ccccc1Cl)N1CCC(Nc2ccncn2)CC1,test,8,1,1,129791
pos,POS-C038931,O=C(c1ccccc1Cl)N1CCC(c2ccsc2)CC1,test,8,1,1,126008
pos,POS-C038932,O=C(c1ccccc1Cl)N1CCC2(CC1)Nc1cccnc1N=C2NC1CCCC1,test,8,1,1,547289
pos,POS-C038940,O=C(c1ccccc1F)N1CCC(Oc2ccccn2)CC1,test,8,1,1,166828
pos,POS-C038966,O=C(c1ccco1)N1CCC(Oc2ccncc2Cl)CC1,test,5,1,1,512900
pos,POS-C038970,O=C(c1ccco1)N1CCN(C(=O)c2cccn2CC(=O)N2CCc3ccccc32)CC1,test,5,1,1,365769
pos,POS-C038973,O=C(c1ccco1)N1CCN(c2csc3ccccc3c2=O)CC1,test,5,1,1,204289
pos,POS-C038978,O=C(c1ccco1)N1CCc2ccc(NC(=O)C3(c4cccs4)CCCC3)cc2C1,test,5,1,1,365435
pos,POS-C038985,O=C(c1cccs1)N1CCC(c2nnc(C3CC3)s2)CC1,test,8,1,1,97170
pos,POS-C038991,O=C(c1cccs1)N1CCN(C(=O)c2cccs2)CC1,test,8,1,1,61530
pos,POS-C038996,O=C(c1cccs1)N1N=C(c2cccs2)CC1c1ccco1,test,8,1,1,117513
pos,POS-C039000,O=C(c1ccnc(-c2ccc(Cl)cc2)n1)N1CCOC2(CCOCC2)C1,test,5,1,1,479362
pos,POS-C039002,O=C(c1ccnc(C2CC2)n1)N1CCOc2cccc(F)c21,test,8,1,1,120733
pos,POS-C039014,O=C(c1ccncc1)N1CCCCC(c2ccc(Cl)cc2)C1,test,6,1,1,212402
pos,POS-C039020,O=C(c1ccnnc1)N1CCC(Cc2ccccc2)C1,test,5,1,1,517333
pos,POS-C039033,O=C(c1ccsc1)N1CC(N2C(=O)C3CC=CCC3C2=O)C1,test,16,1,2,127239
pos,POS-C039047,O=C(c1cn(-c2ccccc2C(F)(F)F)nn1)N1CCN2CCCC2C1,test,8,1,1,467810
pos,POS-C039072,O=C(c1cnc2ccccn12)N1CCN(c2ncnc3ccsc23)CC1,test,8,1,1,205158
pos,POS-C039073,O=C(c1cnc2ccccn2c1=O)N(CCO)C1CCC1,test,5,1,1,96608
pos,POS-C039074,O=C(c1cnc2n1CCCC2)N1CCOC2(CCOCC2)CC1,test,13,1,1,194467
pos,POS-C039084,O=C(c1cncc(F)c1)N1CCN(c2ncc(F)cn2)C(=O)C1,test,5,1,1,508847
pos,POS-C039085,O=C(c1cncc(O)c1)N1CCCCC1c1noc(C2CC2)n1,test,8,1,1,135710
pos,POS-C039100,O=C(c1cnn2c(-c3ccccc3)ccnc12)N1CCC(N2CCNC2=O)CC1,test,8,1,1,314213
pos,POS-C039102,O=C(c1cnn2c1OCCC2)N1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1,test,8,1,1,357473
pos,POS-C039103,O=C(c1cnn2c1OCCC2)N1CCC(Oc2cccnn2)C1,test,5,1,1,97427
pos,POS-C039104,O=C(c1cnn2c1OCCC2)N1CCN(C2CC2)c2ccccc21,test,5,1,1,218540
pos,POS-C039113,O=C(c1coc(C2CCCC2)n1)N1CCC(N2CCCC2=O)C1,test,5,1,1,190097
pos,POS-C039117,O=C(c1csc(-c2cc3ccccc3[nH]2)n1)N1CCN(c2ccccc2)CC1,test,8,1,1,332048
pos,POS-C039119,O=C(c1csc(-c2ccc3c(c2)OCCO3)n1)N1CCCC(Cn2ccnn2)C1,test,8,1,1,285460
pos,POS-C039121,O=C(c1csc(-c2ccccc2)n1)N1CC(n2nccn2)C1,test,8,1,1,86313
pos,POS-C039128,O=C(c1n[nH]c(=O)c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1,test,7,1,1,384242
pos,POS-C039133,O=C(c1n[nH]c2ccccc12)N1CCCC1c1nc(-c2cccc(C(F)(F)F)c2)no1,test,5,1,1,541216
pos,POS-C039134,O=C(c1n[nH]c2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1,test,5,1,1,205803
pos,POS-C039148,O=C(c1nc2ncccn2n1)N1CCN(c2ccc(F)cc2)CC1,test,8,1,1,123779
pos,POS-C039153,O=C(c1nccc2cccnc12)N(Cc1ccccc1)CC1CCCO1,test,8,1,1,310988
pos,POS-C039160,O=C(c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F)N1CCCCC1,test,5,1,1,169764
pos,POS-C039162,O=C(c1nnc(-c2csc(S(=O)(=O)N3CCN(c4ccccn4)CC3)c2)o1)N1CCCCC1,test,8,1,1,487900
pos,POS-C039168,O=C(c1nnn(-c2ccc(OC(F)(F)F)cc2)n1)N1CCCC1,test,8,1,1,38108
pos,POS-C039171,O=C(c1nnn(C2CC2)c1C(F)(F)F)N1Cc2ccccc2C(c2ccccc2)C1,test,8,1,1,330130
pos,POS-C039177,O=C(c1onc2c1CCCC2)N1CCN(c2ccc3ccccc3n2)CC1,test,8,1,1,313676
pos,POS-C039188,O=C1/C(=C/c2ccccc2)C(NC2CCCCC2)c2cc(Br)ccc21,test,5,1,1,333265
pos,POS-C039199,O=C1C(Cc2ccccc2)N=C2c3ccccc3N=C(SCc3ccncc3)N12,test,5,1,1,348282
pos,POS-C039221,O=C1C2CCCN2C(=O)N1CCCCN1CCN(CCO)CC1,test,6,1,1,155010
pos,POS-C039224,O=C1C2CCN(CC2)C1(CO)CO,test,8,1,1,443099
pos,POS-C039230,O=C1C=CC(O)(CC(=O)OC[C@H]2O[C@@H](OC(=O)CC3(O)C=CC(=O)C=C3)[C@H](OC(=O)Cc3ccccc3)[C@@H](O)[C@@H]2O)C=C1,test,5,1,1,405753
pos,POS-C039231,O=C1C=CC2C(c3cccc4c3OCO4)CC1N2Cc1ccccc1,test,8,1,1,307634
pos,POS-C039236,O=C1CC(C(=O)N2CCC(Cc3ccc(F)cc3)C2)CCN1,test,5,1,1,182615
pos,POS-C039239,O=C1CC(C(=O)N2CCN3C(=O)NCC3C2)CN1,test,5,1,1,17573
pos,POS-C039240,O=C1CC(C(=O)N2CCc3nc4ccccn4c(=O)c3C2)CN1CCc1cccs1,test,5,1,1,489785
pos,POS-C039243,O=C1CC(C(=O)Nc2c(F)cccc2Oc2ccccc2)c2ccccc2N1,test,5,1,1,328657
pos,POS-C039244,O=C1CC(C(=O)Nc2cnn(CC3CCCO3)c2)CN1,test,5,1,1,49395
pos,POS-C039257,O=C1CC(Cn2ccn3nccc3c2=O)CN1Cc1ccccc1,test,8,1,1,473233
pos,POS-C039262,O=C1CC(N2CCc3ccccc32)C(=O)N1c1cc(Cl)cc(Cl)c1,test,5,1,1,527243
pos,POS-C039265,O=C1CC(NCc2ccco2)C(=O)N1c1ccc(Br)cc1,test,5,1,1,84960
pos,POS-C039268,O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21,test,7,1,1,553696
pos,POS-C039269,O=C1CC(c2cccc(Cl)c2)Cc2c1cnn2-c1nc2ccccc2[nH]1,test,5,1,1,274449
pos,POS-C039280,O=C1CC(c2nc(-c3ccccc3)no2)CN1Cc1cccs1,test,5,1,1,162298
pos,POS-C039283,O=C1CC(c2noc(-c3ccccn3)n2)CN1c1ccccc1,test,8,1,1,160057
pos,POS-C039296,O=C1CC2(CCN(Cc3ccccc3)CC2)CC(=O)N1,test,5,1,1,142197
pos,POS-C039310,O=C1CCC(C(=O)N2C3CCC2CC(Oc2ccccn2)C3)CN1,test,10,1,1,228245
pos,POS-C039326,O=C1CCC(NC(=O)Nc2cn[nH]c2-c2nccs2)C2(CCC2)N1,test,5,1,1,101359
pos,POS-C039327,O=C1CCC(NC(=O)c2cccc(C(F)F)c2F)C2(CCC2)N1,test,8,1,1,130223
pos,POS-C039328,O=C1CCC(Nc2nc3ccccc3s2)C(=O)N1,test,8,1,1,22698
pos,POS-C039331,O=C1CCC(c2noc(-c3cc(Br)cc4[nH]c(=O)[nH]c34)n2)CN1,test,5,1,1,508961
pos,POS-C039334,O=C1CCCC(CC(=O)N2CCCc3cc(F)c(F)cc32)N1,test,8,1,1,133696
pos,POS-C039340,O=C1CCCC2=C1C(c1ccc(Cl)cc1)N1C(=O)CCSC1=N2,test,10,1,1,161099
pos,POS-C039345,O=C1CCCCC2(C(=O)O)CCCN12,test,8,1,1,447208
pos,POS-C039348,O=C1CCCCCN1CC(=O)N1CCCCC1CCO,test,8,1,1,114701
pos,POS-C039350,O=C1CCCCN1Cc1cn(Cc2cncc(Cl)c2)nn1,test,5,1,1,65394
pos,POS-C039351,O=C1CCCCN1c1ccc(NS(=O)(=O)c2ccccc2Cl)cc1,test,5,1,1,166311
pos,POS-C039352,O=C1CCCCN1c1cccc(NC(=O)C2(C(=O)O)CC2)c1,test,8,1,1,517792
pos,POS-C039357,O=C1CCCN1CCC1CN(C(=O)c2cc[nH]c(=O)c2)c2ccccc21,test,8,1,1,482732
pos,POS-C039363,O=C1CCCN1c1ccc(NC(=O)C2(c3ccccc3)CC2)cc1,test,5,1,1,282469
pos,POS-C039364,O=C1CCCN1c1ccc(NS(=O)(=O)C2CCCCC2)cc1,test,8,1,1,148531
pos,POS-C039369,O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@H]34,test,8,1,1,113490
pos,POS-C039371,O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34,test,14,1,1,113513
pos,POS-C039377,O=C1CCC[C@H](C(=O)Nc2cc(Cl)c(F)c(Cl)c2)N1,test,5,1,1,22192
pos,POS-C039396,O=C1CCNc2ccc(C(=O)O)cc2N1,test,5,1,1,621
pos,POS-C039406,O=C1CC[C@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](c2ccccc2)N1,test,5,1,1,166870
pos,POS-C039411,O=C1CCc2cc(C(=O)Nc3ccn[nH]3)ccc2N1,test,5,1,1,38815
pos,POS-C039417,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,test,13,1,1,298232
pos,POS-C039430,O=C1CN(C(=O)Nc2cc(C(F)(F)F)c[nH]c2=O)CCN1,test,5,1,1,11459
pos,POS-C039436,O=C1CN(C2CCN(c3cc(C4CCC4)ncn3)CC2)C(=O)N1c1ccccc1,test,8,1,1,339984
pos,POS-C039441,O=C1CN(C2CN(c3nc4ccc(Cl)cc4o3)C2)CCN1,test,10,1,2,63089
pos,POS-C039456,O=C1CN(c2ccncc2Cl)CCN1Cc1ccccc1,test,7,1,1,125511
pos,POS-C039464,O=C1CN(c2ncnc3ccsc23)CCN1Cc1ccccc1,test,6,1,1,165453
pos,POS-C039465,O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1,test,5,1,1,521694
pos,POS-C039478,O=C1COCC(CC2CN(C(=O)c3cccc(-n4cnnn4)c3)c3ccccc32)N1,test,5,1,1,309253
pos,POS-C039486,O=C1COc2ccc(Cl)cc2N1Cc1nc(-c2ccc(N3CCOCC3)cc2)no1,test,4,1,1,306462
pos,POS-C039487,O=C1COc2ccc(NC(=O)c3cc4ccccc4s3)cc2N1,test,5,1,1,156933
pos,POS-C039489,O=C1COc2cccc(C(=O)N3CCCC(C4CCOCC4)C3)c2N1,test,8,1,1,264349
pos,POS-C039490,O=C1COc2ccccc2N1Cc1nc(-c2ccc3c(c2)nnn3C2CCCC2)no1,test,8,1,1,332090
pos,POS-C039495,O=C1CSC(c2ccc3ccccc3n2)N1c1ccc(F)cc1,test,8,1,1,527154
pos,POS-C039504,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,test,10,1,2,314397
pos,POS-C039505,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,test,5,1,1,314903
pos,POS-C039509,O=C1C[C@]23C=CCN4CCC5c6cc7c(cc6N1[C@@]5(CC2)C43)OCO7,test,6,1,1,538383
pos,POS-C039513,O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1,test,5,1,1,80873
pos,POS-C039514,O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2N1,test,8,1,1,494651
pos,POS-C039520,O=C1Cc2ccccc2C(c2ccc(Br)cc2)N1,test,5,1,1,83038
pos,POS-C039526,O=C1N=C2C=CC=CN2C12Cc1ccccc1C2,test,8,1,1,83894
pos,POS-C039534,O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2,test,15,1,1,397958
pos,POS-C039536,O=C1NC(=O)C2(CCCCC2NC(=O)c2cc3ccccc3[nH]2)N1,test,5,1,1,172474
pos,POS-C039544,O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC12,test,5,1,1,130871
pos,POS-C039548,O=C1NC(Cc2ccccc2)C(=O)N2CCCC12,test,5,1,1,66410
pos,POS-C039549,O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1Cc1ccccc1,test,8,1,1,199020
pos,POS-C039553,O=C1NC(c2cccc(Br)c2)Nc2ccccc21,test,5,1,1,453275
pos,POS-C039558,O=C1NCC(O)n2c1cc(Br)c2Br,test,5,1,1,432737
pos,POS-C039574,O=C1NCCCN(C(=O)Cc2csc3nccn23)C1Cc1ccccc1,test,5,1,1,254077
pos,POS-C039575,O=C1NCCCN(CCC(=O)N2CCOc3ccccc32)C1Cc1ccccc1,test,8,1,1,547514
pos,POS-C039579,O=C1NCCCc2c1oc1ccc(O)cc21,test,5,1,1,23249
pos,POS-C039584,O=C1NCCN(C(=O)Cn2ncn3nccc3c2=O)C1c1ccccc1Br,test,5,1,1,161004
pos,POS-C039590,O=C1NCCN1C(=O)N1CCC(Oc2cccc3cccnc23)C1,test,7,1,1,172590
pos,POS-C039614,O=C1NCc2nc3ccccc3c(=O)n2C1Cc1c[nH]c2ccccc12,test,8,1,1,275694
pos,POS-C039623,O=C1N[C@H](C(c2ccccc2)c2ccccc2)CO1,test,5,1,1,125020
pos,POS-C039636,O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1,test,10,1,1,274986
pos,POS-C039649,O=C1OC(COc2ccccc2[N+](=O)[O-])CC1Cc1ccccc1,test,5,1,1,208378
pos,POS-C039651,O=C1OC(Nc2nc(-c3cccc(Br)c3)cs2)c2ccccc21,test,5,1,1,155867
pos,POS-C039654,O=C1OC(c2ccccc2)Cc2cc(C(=O)N3CCC(c4ccccc4F)C3)ccc21,test,8,1,1,383615
pos,POS-C039655,O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21,test,8,1,1,489203
pos,POS-C039658,O=C1OC2(CCN(C(=O)NC(c3ccccc3)c3ccccc3)CC2)c2ccccc21,test,8,1,1,384115
pos,POS-C039662,O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,test,21,1,1,273598
pos,POS-C039680,O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1,test,4,1,1,400220
pos,POS-C039686,O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO,test,8,1,1,494597
pos,POS-C039691,O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)cc2)[C@@H]1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,test,8,1,1,553703
pos,POS-C039699,O=C1c2cc3nnn(CCc4cccc(F)c4)c(=O)c3cc2OCN1C1CC1,test,5,1,1,537442
pos,POS-C039701,O=C1c2ccc(O)cc2OCC1c1ccc(O)cc1,test,5,1,1,84605
pos,POS-C039707,O=C1c2ccccc2C(=O)N1CCN1CCCC(N2CCCCC2=O)C1,test,8,1,1,484298
pos,POS-C039726,O=C1c2ccccc2C2(O)N(c3ccccc3)C(=S)N(c3ccccc3)C12O,test,5,1,1,328376
pos,POS-C039730,O=CN1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2,test,6,1,1,449870
pos,POS-C039731,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,5,1,1,238181
pos,POS-C039737,O=Cc1ccc(N2CCN(c3ccc(C=O)cc3)CC2)cc1,test,5,1,1,209889
pos,POS-C039747,O=S(=O)(C1CC1)N1CC(Oc2ccnc(C(F)(F)F)c2)C1,test,8,1,1,25277
pos,POS-C039750,O=S(=O)(C1CC1)N1CCCN(Cc2cccc3ccccc23)CC1,test,8,1,1,535594
pos,POS-C039755,O=S(=O)(C1CC1)N1CCCN(c2ncnc3sccc23)CC1,test,7,1,1,72265
pos,POS-C039760,O=S(=O)(C1CC1)N1CCN(c2nc3cnccc3s2)CC1,test,6,1,1,46029
pos,POS-C039762,O=S(=O)(C1CC1)N1CCN(c2ncc(Cl)cc2F)CC1,test,8,1,1,27393
pos,POS-C039763,O=S(=O)(C1CC1)N1CCN(c2ncnc3c2CCC3)CC1,test,6,1,1,75830
pos,POS-C039772,O=S(=O)(CCC1CCCOC1)N1CCCC(c2ccn[nH]2)C1,test,8,1,1,114371
pos,POS-C039782,O=S(=O)(CCc1ccccc1)N1CCCc2cnc(N3CCOCC3)nc21,test,5,1,1,265572
pos,POS-C039784,O=S(=O)(CCc1ccccc1)NC1CN(c2ccccn2)C1,test,8,1,1,138129
pos,POS-C039789,O=S(=O)(Cc1c(F)cccc1Cl)N1CCC(CN2CCCCCC2)CC1,test,8,1,1,271034
pos,POS-C039790,O=S(=O)(Cc1cc(F)ccc1F)N1CCC2CN(c3ccc(C(F)(F)F)cn3)CC21,test,5,1,1,245463
pos,POS-C039804,O=S(=O)(Cc1ccccc1)N1CCN(Cc2nc(-c3ccccc3)cs2)CC1,test,8,1,1,315688
pos,POS-C039812,O=S(=O)(Cc1cnn(CCF)c1)c1ccccn1,test,5,1,1,12789
pos,POS-C039813,O=S(=O)(N1CCCC1)N1CC2CN(c3nccs3)CC2C1,test,7,1,1,51546
pos,POS-C039821,O=S(=O)(N1CCCCCC1)N1CCCC1CCO,test,5,1,1,33945
pos,POS-C039823,O=S(=O)(N1CCNCC1)N1CCCCC1C1CCC1,test,8,1,1,53783
pos,POS-C039827,O=S(=O)(NC1CC(Cn2cccn2)C1)c1cnc2ccsc2c1,test,5,1,1,94296
pos,POS-C039845,O=S(=O)(NCC(c1cccs1)N1CCOCC1)c1ccc2c(c1)CCCC2,test,8,1,1,484547
pos,POS-C039853,O=S(=O)(NCC1CC1)c1ccc(Nc2nccc(N3CCCc4cc(O)ccc43)n2)cc1,test,4,1,1,355239
pos,POS-C039860,O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1,test,5,1,1,363430
pos,POS-C039867,O=S(=O)(NCCc1c[nH]c2ncccc12)c1ccc(Br)s1,test,8,1,1,37659
pos,POS-C039870,O=S(=O)(NCCn1ccn2nc(-c3ccco3)cc12)c1ccc(C(F)(F)F)cc1,test,8,1,1,201755
pos,POS-C039875,O=S(=O)(NCc1ccc2c(c1)OCO2)N1CCCCCC1,test,5,1,1,75522
pos,POS-C039888,O=S(=O)(NN=C1CCCCCC1)c1ccc(Cl)cc1,test,5,1,1,46512
pos,POS-C039892,O=S(=O)(N[C@@H]1CCC[C@H](N2c3ccccc3Oc3ccccc32)[C@H]1O)c1ccc(OC(F)(F)F)cc1,test,10,1,1,550243
pos,POS-C039898,O=S(=O)(Nc1ccc(-c2cncnc2)cn1)c1cccc(Cl)c1,test,5,1,1,82452
pos,POS-C039900,O=S(=O)(Nc1ccc(Cl)cn1)c1cc(-c2noc(C3CCCC3)n2)cs1,test,5,1,1,122828
pos,POS-C039903,O=S(=O)(Nc1ccc(F)cc1)c1cn2c(n1)CCCC2,test,8,1,1,41725
pos,POS-C039911,O=S(=O)(Nc1cccc2cccnc12)c1cncc(Br)c1,test,5,1,1,55055
pos,POS-C039930,O=S(=O)(Nc1cnn(CC2CCCCO2)c1)c1cccnc1,test,8,1,1,72456
pos,POS-C039932,O=S(=O)(Nc1cnn(CC2CCOCC2)c1)C1CCCCC1,test,8,1,1,114404
pos,POS-C039947,O=S(=O)(c1cc(-c2cc(C(F)(F)F)on2)cs1)N1CCN(C2CCCCC2)CC1,test,8,1,1,530842
pos,POS-C039950,O=S(=O)(c1cc(Cl)ccc1OCC1CCC1)N1CC2(CCOCC2)C1C1CC1,test,5,1,1,323923
pos,POS-C039952,O=S(=O)(c1ccc(-c2cc(C(F)(F)F)on2)s1)N1CCN(c2ccccn2)CC1,test,4,1,1,161831
pos,POS-C039957,O=S(=O)(c1ccc(Br)o1)N1CCN(C2CCCCC2)CC1,test,8,1,1,76381
pos,POS-C039971,O=S(=O)(c1ccc2c(c1)CCCC2)N1CC(c2nc(Cc3cccs3)no2)C1,test,5,1,1,285086
pos,POS-C039978,O=S(=O)(c1ccc2c(c1)CCO2)N1CCCC(Oc2cccnn2)C1,test,5,1,1,176514
pos,POS-C039979,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC(c2ccsc2)C1,test,5,1,1,524264
pos,POS-C039980,O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCCC(Oc2cnccn2)C1,test,5,1,1,221749
pos,POS-C039994,O=S(=O)(c1cccc(Cl)c1)N1CC(N2CCCC2)C1,test,8,1,1,46504
pos,POS-C040000,O=S(=O)(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1,test,5,1,1,152630
pos,POS-C040001,O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1,test,8,1,1,95055
pos,POS-C040003,O=S(=O)(c1cccc2cccnc12)N1CC(n2nccn2)C1,test,8,1,1,59772
pos,POS-C040009,O=S(=O)(c1cccc2ncccc12)N1CCNCC1,test,8,1,1,43473
pos,POS-C040019,O=S(=O)(c1ccccc1)N1CCN(CC2CC=CCC2)CC1,test,8,1,1,192388
pos,POS-C040020,O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1,test,8,1,1,249446
pos,POS-C040024,O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCCCCC1)c1sccc12,test,5,1,1,250335
pos,POS-C040034,O=S(=O)(c1cccn2c(SCc3cc(F)cc(F)c3)nnc12)N1CCCC1,test,8,1,1,163912
pos,POS-C040040,O=S(=O)(c1cccnc1)N1CCC(c2ccsc2)CC1,test,8,1,1,66490
pos,POS-C040041,O=S(=O)(c1cccnc1N1CCC(CO)C1)N1CCCCC1,test,8,1,1,112458
pos,POS-C040047,O=S(=O)(c1cccs1)N1CCCC2(C1)Nc1cccnc1N=C2NC1CCCC1,test,6,1,1,295566
pos,POS-C040056,O=S(=O)(c1cnc2ccccn12)N1CCCC(C2CC2)C1,test,8,1,1,102783
pos,POS-C040058,O=S(=O)(c1cncc(Br)c1)N1CCC(Oc2ccncc2)C1,test,5,1,1,60110
pos,POS-C040065,O=S1(=O)CC2N=C(SCc3c(Cl)cccc3Cl)N(c3ccccc3)C2C1,test,8,1,1,202874
pos,POS-C040069,O=S1(=O)CCC(CN2CCC(COc3ncccn3)CC2)C1,test,13,1,1,112492
pos,POS-C040088,O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1,test,5,1,1,558963
pos,POS-C040097,O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1,test,8,1,1,532720
pos,POS-C040108,O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2,test,5,1,1,56397
pos,POS-C040113,O=c1[nH]c(=S)n(C[C@H]2CCCO2)c2nc[nH]c12,test,5,1,1,2798
pos,POS-C040115,O=c1[nH]c(C2CCOCC2)nc2cc(-c3ccc(F)cc3)sc12,test,5,1,1,522220
pos,POS-C040125,O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,test,16,1,1,458764
pos,POS-C040134,O=c1[nH]c2ccc(Cl)cc2c(N[C@@H]2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1,test,5,1,1,350475
pos,POS-C040140,O=c1[nH]c2ccccc2c(=O)n1CCN1CCc2ccccc2C1,test,8,1,1,249054
pos,POS-C040147,O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,test,8,1,1,393241
pos,POS-C040153,O=c1[nH]ccc2c(O)cccc12,test,5,1,1,444863
pos,POS-C040155,O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CC[C@@H](O)C4)s3)cc12,test,5,1,1,164216
pos,POS-C040158,O=c1[nH]cccc1-c1nc(-c2ccccc2Br)no1,test,5,1,1,54135
pos,POS-C040162,O=c1[nH]nc(C2C(C3CC3)CCN2c2ncnc3ccccc23)[nH]1,test,8,1,1,173188
pos,POS-C040168,O=c1[nH]ncc(N2CCN(Cc3ccccc3)CC2)c1Cl,test,5,1,1,95297
pos,POS-C040171,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,8,1,1,309380
pos,POS-C040173,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,test,8,1,1,393630
pos,POS-C040179,O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12,test,6,1,1,81727
pos,POS-C040185,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,test,8,1,1,552403
pos,POS-C040201,O=c1c(N2CCC(Cc3ccccc3)CC2)nccn1C1CC1,test,13,1,1,261855
pos,POS-C040209,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,8,1,1,309708
pos,POS-C040211,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,test,3,1,1,309664
pos,POS-C040212,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,test,5,1,1,309633
pos,POS-C040226,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,test,8,1,1,278743
pos,POS-C040245,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,test,5,1,1,309674
pos,POS-C040249,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,8,1,1,394190
pos,POS-C040250,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,8,1,1,394103
pos,POS-C040252,O=c1c(SCc2cccc(Cl)c2)nccn1-c1ccc2c(c1)OCCO2,test,8,1,1,239858
pos,POS-C040261,O=c1c2c([nH]n1-c1nc3ccccc3s1)CCCC2,test,5,1,1,59663
pos,POS-C040274,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,10,1,1,247666
pos,POS-C040278,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,test,5,1,1,494001
pos,POS-C040300,O=c1c2ccccc2ncn1CCn1cnc2ccccc2c1=O,test,8,1,1,200667
pos,POS-C040303,O=c1c2ccccc2oc2ccccc12,test,4,1,1,54424
pos,POS-C040308,O=c1c2cnc3nc(-c4ccc(Cl)cc4)nn3c2ccn1CCCO,test,5,1,1,158990
pos,POS-C040310,O=c1c2cnn(-c3ccc(Cl)cc3)c2nc(-c2ccco2)n1-c1ccc2c(c1)OCCO2,test,7,1,1,347476
pos,POS-C040312,O=c1c2cnn(-c3ccccc3)c2nc(-c2ccco2)n1-c1ccc(Br)cc1,test,5,1,1,302517
pos,POS-C040313,O=c1c2cnn(-c3ccccc3)c2ncn1Cc1ccccc1,test,5,1,1,200513
pos,POS-C040315,O=c1c2cnn(-c3ccccc3)c2nnn1/N=C/c1cccnc1,test,5,1,1,116731
pos,POS-C040318,O=c1c2nc(N3CCCC3)sc2c(-c2ccco2)nn1Cc1ccc(C(F)(F)F)cc1,test,5,1,1,304085
pos,POS-C040328,O=c1c2sccc2n(CC2COc3ccccc3O2)c(=O)n1O,test,5,1,1,84215
pos,POS-C040332,O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,test,8,1,1,486477
pos,POS-C040347,O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,test,8,1,1,551311
pos,POS-C040352,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,test,4,1,1,551239
pos,POS-C040359,O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,test,5,1,1,309447
pos,POS-C040366,O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,test,8,1,1,551327
pos,POS-C040386,O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12,test,6,1,1,81409
pos,POS-C040393,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,5,1,1,393434
pos,POS-C040402,O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,test,8,1,1,559139
pos,POS-C040408,O=c1cc(CN2CCCCCC2)oc(CN2CCN(CC(F)(F)F)CC2)c1O,test,8,1,1,271042
pos,POS-C040409,O=c1cc(CN2CCN(Cc3ccccc3)CC2)occ1OCc1cccc(Cl)c1,test,8,1,1,366187
pos,POS-C040410,O=c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)[nH]1,test,13,1,1,95359
pos,POS-C040412,O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12,test,8,1,1,495022
pos,POS-C040415,O=c1cc(CSc2nc3ccccc3s2)c2ccccc2[nH]1,test,5,1,1,156973
pos,POS-C040418,O=c1cc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)nc2ccccn12,test,5,1,1,347564
pos,POS-C040422,O=c1cc(N2CCN(c3cnc4ccccc4n3)CC2)c(-c2ccccc2)n[nH]1,test,8,1,1,489410
pos,POS-C040428,O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12,test,6,1,1,244201
pos,POS-C040429,O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12,test,5,1,1,162996
pos,POS-C040430,O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,test,8,1,1,515477
pos,POS-C040437,O=c1cc(Sc2nnnn2CC2CCCO2)c2ccccc2o1,test,5,1,1,88452
pos,POS-C040439,O=c1ccc(-c2ccc(Cl)cc2)nn1CCNS(=O)(=O)c1ccc2c(c1)CCCC2,test,8,1,1,333383
pos,POS-C040440,O=c1ccc(-c2ccc3c(c2)OCO3)nn1Cc1cccnc1,test,8,1,1,521794
pos,POS-C040441,O=c1ccc(-c2cccc(Br)c2)nn1Cc1cccnc1,test,8,1,1,116818
pos,POS-C040445,O=c1ccc(-c2ccccc2F)nn1Cc1ncc(C2CC2)o1,test,8,1,1,159387
pos,POS-C040449,O=c1ccc(-c2ccncc2)nn1C1CN(c2cnc3ccccc3n2)C1,test,8,1,1,275802
pos,POS-C040460,O=c1ccc(C2CC2)nn1CC1CCN(Cc2ccccc2)CC1,test,8,1,1,294661
pos,POS-C040461,O=c1ccc(C2CC2)nn1CC1CCN(c2ccncc2Cl)CC1,test,8,1,1,220192
pos,POS-C040463,O=c1ccc(C2CC2)nn1CC1CN(c2ncc(Cl)cn2)C1,test,8,1,1,92324
pos,POS-C040465,O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1,test,8,1,1,306070
pos,POS-C040472,O=c1ccc2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2o1,test,5,1,1,94780
pos,POS-C040488,O=c1cccc2n1C[C@H]1C[C@@H]2CN2CCCC[C@@H]12,test,6,1,1,105651
pos,POS-C040494,O=c1ccncn1CC1CCN(c2ncnc3c2CCC3)CC1,test,7,1,1,184408
pos,POS-C040495,O=c1ccoc2cc(O)ccc12,test,5,1,1,444383
pos,POS-C040509,O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12,test,5,1,1,288927
pos,POS-C040512,O=c1nc(NCCc2ccccc2)[nH]nc1Cc1ccccc1,test,8,1,1,211533
pos,POS-C040528,O=c1nc[nH]c2c(-c3nc4ccccc4[nH]3)c(Nc3ccccc3)sc12,test,5,1,1,239015
pos,POS-C040535,O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,test,6,1,1,273447
pos,POS-C040547,O=c1occ(CN2CCOCC2)c(O)c1CN1CCN(C2CCOCC2)CC1,test,5,1,1,485158
pos,POS-C040551,OC(CC#CCN1CCOCC1)(c1ccccc1)C1CCCC1,test,8,1,1,298475
pos,POS-C040552,OC(CC(Nc1ccccc1)c1ccccc1)c1ccccc1,test,8,1,1,541904
pos,POS-C040557,OC(CCNc1ncc(Br)cn1)c1ccsc1,test,5,1,1,12357
pos,POS-C040566,OC(CNC1CCCCC1)COc1ccc(-c2nnco2)cc1,test,16,1,1,190180
pos,POS-C040571,OC(CNCc1cccc(Oc2ncccn2)c1)c1ccccc1,test,8,1,1,249406
pos,POS-C040578,OC(CNc1ncc(Cl)cn1)(c1ccccc1)C(F)(F)F,test,8,1,1,451104
pos,POS-C040588,OC(COc1ccc(OCC(O)CN2CCOCC2)cc1)CN1CCOCC1,test,5,1,1,301842
pos,POS-C040599,OC(Cn1ccnc1)c1ccc(Cl)cc1Cl,test,8,1,1,447623
pos,POS-C040600,OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,test,16,1,1,38015
pos,POS-C040604,OC(c1ccccc1)(c1ccccc1)C1CCNCC1,test,5,1,1,530760
pos,POS-C040605,OC(c1ccccc1)(c1ccccc1)[C@@H]1CCCN1,test,8,1,1,524220
pos,POS-C040608,OC(c1ccccc1)c1cnn(Cc2nc(CC3CC3)no2)c1,test,5,1,1,171983
pos,POS-C040617,OC1(CNc2nc3c(F)cccc3o2)CCCCC1,test,5,1,1,68387
pos,POS-C040621,OC1(Cc2cn(-c3ccc(Cl)c(Cl)c3)nn2)CCC1,test,5,1,1,39297
pos,POS-C040626,OC1C=C2C3CN(Cc4cc5c(cc43)OCO5)C2CC1O,test,8,1,1,132740
pos,POS-C040628,OC1CCC(Nc2ccc(Br)cn2)CC1,test,5,1,1,16144
pos,POS-C040629,OC1CCC(Nc2cnc3cc(F)c(F)cc3n2)CC1,test,8,1,1,63283
pos,POS-C040634,OC1CCC([C@@H](O)C[C@H]2c3c(F)cccc3-c3cncn32)CC1,test,7,1,1,220570
pos,POS-C040644,OC1CN(c2nc3cc(C(F)(F)F)ccc3s2)C1,test,8,1,1,20688
pos,POS-C040649,OCC(CNCC(O)c1ccc(F)c(Br)c1)CC1CCCC1,test,5,1,1,194026
pos,POS-C040651,OCC(F)(F)CN(Cc1ccccc1)Cc1ccccc1,test,8,1,1,174373
pos,POS-C040662,OCC1CCN(c2nc3c(C(F)(F)F)cccc3s2)CC1,test,8,1,1,63393
pos,POS-C040663,OCC1CN(Cc2cnc(C3CC3)o2)CCC1O,test,5,1,1,51104
pos,POS-C040664,OCC1CN(Cc2nc(-c3cccc(C(F)(F)F)c3)no2)c2ccccc21,test,5,1,1,241238
pos,POS-C040686,OCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,test,13,1,1,436497
pos,POS-C040689,OCCNCc1cccc(OCc2ccc(Cl)cc2Cl)c1,test,8,1,1,129406
pos,POS-C040697,OCCOC1CCN(c2ccnc3cc(C(F)(F)F)ccc23)CC1,test,6,1,1,174401
pos,POS-C040699,OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,test,16,1,1,488548
pos,POS-C040700,OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,test,32,1,1,319908
pos,POS-C040708,OCCn1cc(Nc2nc(-c3cccnc3)nc3c2CCC3)cn1,test,6,1,1,173156
pos,POS-C040716,OC[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1,test,8,1,1,415797
pos,POS-C040722,OC[C@H]1O[C@@H](Oc2c(O)cc(O)cc2C=Cc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,test,5,1,1,288613
pos,POS-C040727,OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCOC4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O,test,5,1,1,356650
pos,POS-C040728,OC[C@H]1O[C@@H](n2cnc3c(=S)nc[nH]c32)[C@H](O)[C@@H]1O,test,5,1,1,502781
pos,POS-C040739,OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)C[C@@H]1O,test,5,1,1,25659
pos,POS-C040740,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,test,5,1,1,446922
pos,POS-C040741,OC[C@H]1O[C@@H](n2ncc3c(O)ncnc32)[C@H](O)[C@@H]1O,test,5,1,1,2903
pos,POS-C040745,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,test,5,1,1,33686
pos,POS-C040746,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,test,5,1,1,373194
pos,POS-C040749,OCc1cc([C@@H](O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O,test,28,1,1,371711
pos,POS-C040758,OCc1cnc(SCc2cccc(C(F)(F)F)c2)n1Cc1ccc2c(c1)OCO2,test,6,1,1,276364
pos,POS-C040763,O[C@@H]1CO[C@H]2[C@@H]1OC[C@H]2Oc1nc2nc(-c3ccc(-c4ccccc4)cc3)c(Cl)cc2[nH]1,test,5,1,1,362190
pos,POS-C040769,O[C@H]1CC(Cn2cccn2)C[C@@H]1NCc1ccc(-n2ccnn2)cc1,test,8,1,1,226219
pos,POS-C040774,O[C@H]1CC(Cn2cccn2)C[C@@H]1Nc1ccnc2ccccc12,test,8,1,1,218316
pos,POS-C040777,O[C@H]1CC(Cn2ccnc2)C[C@@H]1Nc1nccc2c(Br)cncc12,test,5,1,1,169868
pos,POS-C040783,Oc1c(Br)cc(Br)c2cccnc12,test,12,1,1,443727
pos,POS-C040785,Oc1c(C(c2ccsc2)N2CCCCC2)sc2ncnn12,test,8,1,1,67388
pos,POS-C040818,Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1,test,8,1,1,275432
pos,POS-C040822,Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1,test,8,1,1,132530
pos,POS-C040823,Oc1ccc(Cl)c2cccnc12,test,5,1,1,444017
pos,POS-C040829,Oc1ccc2c(c1)C(NC1CCC(O)CC1)CCC2,test,5,1,1,151879
pos,POS-C040831,Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4,test,4,1,1,419511
pos,POS-C040842,Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1,test,6,1,1,119269
pos,POS-C040844,Oc1ccccc1C(=S)N1CCCC1,test,5,1,1,15354
pos,POS-C040854,S=C(NCCN1CCOCC1)Nc1ccc(Cl)c(Cl)c1,test,5,1,1,46409
pos,POS-C040858,S=C(NCc1cccc(Cl)c1)Nc1ccc(Cl)cc1,test,5,1,1,57133
pos,POS-C040866,S=C1NCN(CCc2ccccc2)CN1CC1CCCO1,test,10,1,1,151164
pos,POS-C040880,[N-]=[N+]=NCCCC[C@H](N)C(=O)O,test,5,1,1,428824
pos,POS-C040890,[O-][n+]1cccc(/C(Cl)=N/OCC(O)CN2CCCCC2)c1,test,8,1,1,75084
pos,POS-C040898,c1cc(-c2nc(C3(c4ccncc4)CCC3)no2)ccn1,test,8,1,1,461574
pos,POS-C040912,c1cc(CN2CCN(c3nc(C4CC4)nc4c3CCC4)CC2)ccn1,test,6,1,1,295327
pos,POS-C040916,c1cc(N2CCN(Cc3nc4c(s3)CCC4)CC2)nnc1C1CC1,test,8,1,1,229574
pos,POS-C040917,c1cc(N2CCN(c3nccs3)CC2)nc(N2CCCC2)n1,test,6,1,1,514499
pos,POS-C040918,c1cc(N2CCNCC2)c2ccsc2c1,test,8,1,1,26915
pos,POS-C040929,c1cc2c(NC3CCN(CC4CCOC4)CC3)ncnn2c1,test,5,1,1,151322
pos,POS-C040952,c1ccc(-c2cc(OCC3CCN(c4cnccn4)CC3)ncn2)cc1,test,5,1,1,285331
pos,POS-C040970,c1ccc(-c2nc(-c3ccnc(N4CCOCC4)c3)no2)nc1,test,8,1,1,461894
pos,POS-C040974,c1ccc(-c2nc(N3CCNCC3)nc3ccccc23)cc1,test,8,1,1,211269
pos,POS-C040986,c1ccc(-c2nnc(CN3CCN(c4ccccc4)CC3)o2)cc1,test,8,1,1,253818
pos,POS-C040992,c1ccc(-c2noc(CCN3CCCC(c4n[nH]c(C5CC5)n4)C3)n2)cc1,test,8,1,1,293550
pos,POS-C041001,c1ccc(-n2ncc3c(N4CCC(c5ccccn5)C4)ncnc32)cc1,test,5,1,1,537753
pos,POS-C041007,c1ccc(-n2nnnc2SCc2nc3ccccc3[nH]2)cc1,test,8,1,1,84478
pos,POS-C041017,c1ccc(C2CCN(c3ncnc4[nH]ccc34)CC2)nc1,test,8,1,1,131614
pos,POS-C041030,c1ccc(CCc2nn3c(-c4ccccn4)nnc3s2)cc1,test,8,1,1,119608
pos,POS-C041037,c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,test,13,1,1,386407
pos,POS-C041047,c1ccc(CN2CCCC(Nc3ncnc4c3CCC4)C2)nc1,test,7,1,1,228917
pos,POS-C041048,c1ccc(CN2CCCCC23CCNC3)cc1,test,13,1,1,109994
pos,POS-C041061,c1ccc(CNc2ncnc3nc[nH]c23)cc1,test,8,1,1,22794
pos,POS-C041084,c1ccc(Cn2c(CSc3nnnn3C3CCCCC3)nc3ccccc32)cc1,test,8,1,1,338583
pos,POS-C041096,c1ccc(N2CC3CCN(c4cnc5ccccc5n4)C3C2)nc1,test,10,1,2,249993
pos,POS-C041102,c1ccc(N2CC3CN(c4ccc5nncn5n4)CC3C2)cc1,test,5,1,1,173070
pos,POS-C041103,c1ccc(N2CC3CN(c4ncnc5nc[nH]c45)CC3C2)cc1,test,13,1,2,173057
pos,POS-C041114,c1ccc(N=c2scc(-c3ccccc3)n2Cc2cccnc2)cc1,test,13,1,2,304395
pos,POS-C041118,c1ccc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3ccccn23)cc1,test,5,1,1,491835
pos,POS-C041119,c1ccc(Nc2ccccc2)cc1,test,8,1,1,22611
pos,POS-C041126,c1ccc(OCC2CCN(c3cnc4ccccc4n3)C2)nc1,test,8,1,1,211549
pos,POS-C041141,c1ccc(Sc2cccc3ccccc23)c(CNC2=NCCN2)c1,test,8,1,1,280501
pos,POS-C041144,c1ccc([C@H]2CN3CCSC3=N2)cc1,test,12,1,1,13553
pos,POS-C041152,c1ccc2[nH]c(CSc3nnnn3C3CCCCC3)nc2c1,test,8,1,1,101423
pos,POS-C041170,c1ccc2c(N3CCN(Cc4ccncc4)CC3)nsc2c1,test,8,1,1,468169
pos,POS-C041174,c1ccc2c(N3CCN(c4ncnc5c4CCC5)CC3)nsc2c1,test,5,1,1,529790
pos,POS-C041176,c1ccc2c(c1)C(=NNc1nncc3ccccc13)c1ccccc1-2,test,16,1,1,302633
pos,POS-C041177,c1ccc2c(c1)CCC2Cc1nc(C2CCCN2)no1,test,9,1,1,137697
pos,POS-C041178,c1ccc2c(c1)CCC2c1noc(CCC2CCCNC2)n1,test,8,1,1,227268
pos,POS-C041179,c1ccc2c(c1)CCCC2C1=NCCN1,test,12,1,1,45377
pos,POS-C041182,c1ccc2c(c1)CCC[C@H]2Nc1nc2ccccc2[nH]1,test,8,1,1,167090
pos,POS-C041197,c1ccc2c(c1)[nH]c1cnccc12,test,5,1,1,20174
pos,POS-C041210,c1ccc2nc(-c3nn4c(C5CCCCC5)nnc4s3)ccc2c1,test,5,1,1,208090
pos,POS-C041227,c1ccc2oc(N3CCN(Cc4csc(C5CC5)n4)CC3)nc2c1,test,8,1,1,219468
pos,POS-C041235,c1cn(-c2cc(N3CCC4(CCOC4)C3)ncn2)cn1,test,6,1,1,69632
pos,POS-C041237,c1cn(Cc2cc(Cn3ccnc3)cc(Cn3ccnc3)c2)cn1,test,13,1,1,211925
pos,POS-C041238,c1cn([C@@H]2COC[C@@H]2NC2CCC3(CCCCC3)CC2)nn1,test,8,1,1,197061
pos,POS-C041240,c1cn2nc(OCC3CCN(c4ccn5nccc5n4)CC3)ccc2n1,test,8,1,1,529884
pos,POS-C041242,c1cnc(-c2nn3c(CN4CCCCC4)nnc3s2)cn1,test,5,1,1,43966
pos,POS-C041244,c1cnc(N2CC3CN(Cc4nc5c(s4)CCC5)CC3C2)nc1,test,8,1,1,469744
pos,POS-C041260,c1cnc(SCCCNCc2ccc3c(c2)OCO3)nc1,test,8,1,1,96358
pos,POS-C041271,c1cnc2nc(C3CCN(c4ccc5nncn5n4)CC3)ccc2c1,test,5,1,1,208116
pos,POS-C041280,c1cncc(-c2ccnc3nc(-c4c[nH]c5ccccc45)nn23)c1,test,4,1,1,198545
pos,POS-C041288,c1cncc(C2CCCN2c2nc(C3CC3)ns2)c1,test,8,1,1,67412
pos,POS-C041303,c1coc(-c2ccnc3nc(CCCc4c[nH]c5ccccc45)nn23)c1,test,8,1,1,481654
pos,POS-C041311,c1coc(CN(Cc2ccco2)c2ncnc3c2oc2ccccc23)c1,test,8,1,1,274815
pos,POS-C041314,c1coc(Cn2ccnc2SCc2n[nH]c3c2CCCC3)c1,test,8,1,1,518023
pos,POS-C041316,c1csc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1,test,8,1,1,81265
pos,POS-C041328,c1nc(N2CC(N3CC4CCCC4C3)C2)c2ccsc2n1,test,8,1,1,144235
pos,POS-C041334,c1nc(NC2CCN(C3CCOCC3)C2)c2sccc2n1,test,8,1,1,107043
pos,POS-C041337,c1nc(SCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3,test,8,1,1,204065
pos,POS-C041338,c1nc2c(c(N3CCN(c4ncnc5[nH]ccc45)CC3)n1)CCC2,test,8,1,1,177770
pos,POS-C041344,c1ncc2[nH]cnc2n1,test,5,1,1,427349
pos,POS-C041345,c1nn(C2CCOCC2)cc1Nc1ncc2nnn(-c3ccc4cn[nH]c4c3)c2n1,test,8,1,1,245926