smiles,fold,n_spectra
Brc1c(-c2ccc3c(c2)OCO3)nc2ncccn12,val,1
Brc1c(Br)c(Br)c2[nH]nnc2c1Br,train,3
Brc1c(NC2=NCCN2)ccc2nccnc12,train,12
Brc1cc(-c2ccccn2)nc(-c2ccccn2)c1,train,4
Brc1cc2c(cc1C1Nc3ccccc3C3C=CCC31)OCO2,train,5
Brc1cc2c(cc1C=Nc1c(-c3ccco3)nc3ccccn13)OCO2,test,4
Brc1ccc(C2CC(c3cccs3)=Nc3nncn32)cc1,test,10
Brc1ccc(C2CN3CCSC3=N2)cc1,train,4
Brc1ccc(CCCCn2ccnc2)cc1,train,8
Brc1ccc(CN2CC(Oc3ccncc3)C2)s1,val,2
Brc1ccc(CSc2nc3ccccc3o2)cc1,train,3
Brc1ccc(Nc2nc(-c3ccccc3)cs2)cc1,train,10
Brc1ccc(Nc2nnc(-c3ccncc3)s2)cc1,train,11
Brc1ccc2c(c1)C1OCCC1C(c1cccs1)N2,train,5
Brc1ccc2c(c1)CCC1(CCNCC1)O2,train,5
Brc1ccc2nc(N3CC(COc4cccnc4)C3)ncc2c1,train,5
Brc1cccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]n2)c1,train,5
Brc1cccc(CNc2ccnc(C3CC3)n2)c1,train,5
Brc1cnc(NCc2cn(-c3ccncc3)nn2)nc1,train,5
Brc1cnc(OC2(c3nccs3)COC2)nc1,train,4
Brc1cncc(-c2cc(NCCCn3ccnc3)nc(-c3ccccc3)n2)c1,train,1
Brc1cncc(-c2nn3c(-c4ccco4)nnc3s2)c1,train,5
Brc1cnn(C2CC3CCC(C2)N3CCCOc2ccccc2)c1,test,5
Brc1cnn(CC2CN(CCn3ccnn3)C2)c1,train,6
C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1,test,53
C#CC(C)(CC)NC(=O)c1ccc(OC)c(OC)c1,train,3
C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1,train,8
C#CC(F)(F)C1(O)CCC2C3=C(C4=C(CC3)CC(=O)CC4)C(c3ccc(-c4c(C)cc(C)cc4C)cc3)CC21C,train,8
C#CC1(CO)OC(n2cnc3c(N)nc(F)nc32)CC1O,train,18
C#CC1(O)C(CO)OC(n2ccc(N)nc2=O)C1O,train,2
C#CC1(O)C=CC2C3CC=C4CC(=O)CCC4C3CCC21CC,train,24
C#CC1(O)CCC2C3=C(C=CC21CC)C1=C(CC(=O)CC1)C(O)C3,train,2
C#CC1(O)CCC2C3=C(C=CC21CC)C1=C(CC3)CC(=O)CC1,train,3
C#CC1(O)CCC2C3C(C)C=C4CC(=O)CCC4C3CCC21C,train,2
C#CC1(O)CCC2C3CC4OC45CC(O)CCC5(C)C3CCC21C,train,11
C#CC1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3CCC21C,train,19
C#CC1(O)CCC2C3CC=C4CC(=O)CCC4C3CCC21C,train,41
C#CC1(O)CCC2C3CC=C4CC(=O)CCC4C3CCC21CC,train,64
C#CC1(O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC,test,6
C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C,train,15
C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C,train,19
C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C,train,16
C#CC1(OC(=O)CCCCCC)CCC2C3CC=C4CC(=O)CCC4C3CCC21C,train,8
C#CC1(OC(C)=O)CCC2C3CC=C4CC(=O)CCC4C3CCC21C,train,13
C#CC1(OC(C)=O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC,train,10
C#CC1(OC(C)=O)CCC2C3CCc4cc(OC(C)=O)ccc4C3C(O)CC21C,train,2
C#CC1(OC(C)=O)CCC2C3CCc4cc(OC(C)=O)ccc4C3C(OC(C)=O)CC21C,train,4
C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,train,9
C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,train,16
C#CCCCC(=CCl)CCC(C)C(=O)N=C(C(=O)N1CCCC1c1nccs1)C(C)C,train,1
C#CCCCC(CCCC(=O)N(C)C(C(=O)NC(C(=O)NC(C(=O)N(C)C(C(=O)OC(C(=O)N1CCCC1C(=O)OC)C(C)CC)C(C)C)C(C)C)C(C)C)C(C)CC)OC,train,1
C#CCCCC(O)C(C)(C)C(=O)N1C(=O)OC(C)(C)C1Cc1ccccc1,train,2
C#CCCCC1OC(=O)C(C(C)CC)N(C)C(=O)C2CCCN2C(=O)C(C(C)CC)OC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)NC(=O)C1C,train,1
C#CCCCC=C(C)C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N(C)C(C(=O)N1CCCC1C(=O)N1CCCC1C(=O)CC)C(C)C)C(C)C)C(C)CC)C(C)CC,train,3
C#CCCCCCCCCCCCC(CC(O)CO)OC(C)=O,train,9
C#CCCCCCCCCCCCC(O)CC(O)CO,val,17
C#CCCCCCCCCCCCC(O)CC(O)COC(C)=O,test,23
C#CCN(C(C)=O)C(C)Cc1ccccc1,train,3
C#CCN(C)C(C)Cc1ccccc1,val,16
C#CCN(C)CCCOc1ccc(Cl)cc1Cl,train,6
C#CCN(C)Cc1ccc(O)c2ncccc12,train,5
C#CCN(C)Cc1ccccc1,train,7
C#CCN(C)c1c(C#N)cnn1-c1nn2c(c1Cl)CCCC2,val,10
C#CCN(C=O)Cc1ccccc1,train,1
C#CCN(Cc1cc2c(=O)[nH]c(C)nc2cc1Br)c1ccc(C(=O)NCc2cccnc2)cc1,train,10
C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21,test,25
C#CCN1CCN(c2ccc(Nc3ncc4c(C)c(C(C)=O)c(=O)n(C5CCCC5)c4n3)nc2)CC1,train,5
C#CCNC(=O)C(=O)c1c(C)c(C(=O)Nc2ccc(F)c(F)c2)n(C)c1C,train,10
C#CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21,train,5
C#CCNC(=O)CCCCC[N+]1=C(C=CC=C2N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21,train,4
C#CCNC(=O)CCCCC[N+]1=C(C=CC=CC=C2N(CC)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21,train,4
C#CCNC(C)Cc1ccccc1,train,9
C#CCNC1CCc2ccccc21,train,1
C#CCNCc1ccccc1,train,1
C#CCNS(=O)(=O)c1ccc(CCN(Cc2cc(Cl)ccc2OCCC)C(=O)Cc2ccsc2)cc1,train,9
C#CCNc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C,val,4
C#CCNc1nc(NCCNC(=O)CCl)nc(N(C)CCCCc2ccccc2)n1,train,8
C#CCOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,train,27
C#CCOC(=O)C1(C)CCC2(C)CCC3(C)C(=C2C1)CC(=O)C1C2(C)CCC(OC(C)=O)C(C)(C)C2CCC13C,train,2
C#CCOC1Cc2ccccc2C1NC(=O)C1CCCN1,train,5
C#CCOCC(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C,train,10
C#CCOc1c(Cl)cc(C2C3=C(CCCC3=O)N(CCC(=O)O)C3=C2C(=O)CCC3)cc1OC,test,8
C#CCOc1c(I)cc(CNc2ccc(F)cc2)cc1OCC,train,6
C#CCOc1ccc(C(=O)c2ccc(OCCCCC(=O)O)cc2)cc1,val,10
C#CCOc1ccc(C2Nc3ccccc3N=C3CC(C)(C)CC(=O)C32)cc1,train,8
C#CCOc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OC,val,5
C#CCOc1ccc(CCNC(=O)C(OCC#C)c2ccc(Cl)cc2)cc1OC,val,25
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2C(C)C,train,5
C#CCOc1ccc2c(c1)c(-c1ccc(OCC)c(OCC)c1)c1n2CCc2cc(OCC)c(OCC)cc2-1,train,44
C#CCSc1nc(N)c2c(n1)OC(=N)C(C#N)C2c1cccc(F)c1,train,8
C#CCSc1nc2ccccc2c2nc(-c3cccnc3)nn12,train,5
C#CC[N+](C)([O-])C(C)Cc1ccccc1,train,11
C#CC[N+](C)([O-])Cc1ccccc1,val,6
C#CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,val,12
C#CCn1c(=O)c2c(ncn2C)n(C)c1=O,test,1
C#CCn1cc(O)n(COC(=O)C2C(C=C(C)C)C2(C)C)c1=O,val,6
C#Cc1c[nH]c(=O)[nH]c1=O,train,2
C#Cc1ccc(CC(N)C(=O)O)cc1,train,9
C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)N4CC5CCN(C)C5C4)cc23)c1,val,12
C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCC(O)=NO)cc23)c1,train,10
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCO)cc23)c1,val,28
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,test,53
C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1,train,21
C#Cc1cnc2[nH]c(=O)n(C(CC)CC)c2n1,val,5
C(#CCSc1nnn(-c2ccccc2)n1)CSc1nnn(-c2ccccc2)n1,train,4
C(#Cc1nc2ncccc2nc1OCCN1CCCC1)c1ccccc1,train,3
C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,train,3
C(=NNC1=NCCN1)c1c2ccccc2c(C=NNC2=NCCN2)c2ccccc12,train,6
C(=NNc1cc(N2CCCC2)nc(N2CCCC2)n1)c1c[nH]c2ccccc12,train,10
C(=NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccccn1,train,6
C(=NNc1nc2ccccc2s1)c1cccc(Oc2ccccc2)c1,train,10
C(CC=Nc1ccccc1)=Nc1ccccc1,train,3
C1=C(c2c[nH]c3ccccc23)CCNC1,train,2
C1=C(c2c[nH]c3ncccc23)CCNC1,val,25
C1=C(c2ccc(-c3ccccc3)cc2)N2CCCCN=C2S1,train,3
C1=C2CCCNC2C2CC1C1CCCCN1C2,train,39
C1=C2CN3CCC45c6ccccc6N6C7OCC=C8CN9CCC%10%11c%12ccccc%12N(C(OC1)C(C2CC34)C65)C%10C7C8CC9%11,train,1
C1=CC2=C(C=C3c4[nH]c5ccccc5c4CCN3C2)CC1,train,1
C1=CCC(C2OCC3(CO2)COC(C2CC=CCC2)OC3)CC1,train,2
C1=CCC(c2cccnc2)NC1,train,5
C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC1,train,5
C1=Cc2ccccc2C(=C2CCN(CCCCc3nn[nH]n3)CC2)c2ccccc21,val,5
C1=Cc2ccccc2C(N=C2SCCN2C2=NCCS2)c2ccccc21,val,2
C1=Cc2ccccc2Nc2ccccc21,test,20
C1=Nn2c(nnc2-c2ccncc2)SC(c2ccccc2)=C1,train,11
C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,train,6
C1CCC(C23CC(CC4CCCNC42)C2CCCCN2C3)NC1,train,90
C1CCC(NC2CCCCC2)CC1,val,10
C1CCC2=NCCCN2CC1,val,1
C1CCC2NCCCC2C1,train,1
C1CCCNCC1,train,3
C1CCN(c2nc(N3CCCCC3)nc(N3CCOCC3)n2)CC1,train,4
C1CCN2CC3CC(CN4CCCCC34)C2C1,train,40
C1CCNC1,test,1
C1CCNCC1,train,3
C1CCc2nc3c(nc2C1)CCCC3,train,1
C1CCc2nnnn2CC1,train,3
C1CN(CCOCCN2CCOCC2)CCO1,val,3
C1CN2CCN1CC2,train,4
C1CNCCN1,train,2
C1CNCCNCCNCCN1,train,5
C1COC(=NC(C2CC2)C2CC2)N1,train,5
C1COCCN1,train,2
C1Cc2[nH]nc(-c3nn[nH]n3)c2C1,train,10
C1N2CN3CN1CN(C2)C3,val,17
C=C(C(=O)C(OC(C)=O)C(C)C1C(OC(C)=O)CC2(C)C3C4OC4C4C(C)C(=O)C=CC45CC35CCC12C)C(C)CO,val,3
C=C(C(=O)C(OC(C)=O)C(C)C1C(OC(C)=O)CC2(C)C3CCC4C(C)C(=O)C=CC45CC35CCC12C)C(C)C,train,3
C=C(C(=O)C(OC(C)=O)C(C)C1C(OC(C)=O)CC2(C)C3CCC4C(C)C(=O)C=CC45CC35CCC12C)C(C)CO,train,3
C=C(C(=O)CC(C)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(C)C(O)C(O)C5O)C(O)CCC45CC35CCC12C)C(C)C,train,2
C=C(C(=O)O)C(CCCCC(C)O)C(=O)OC,train,6
C=C(C(=O)O)C(CCCCCCO)C(=O)O,train,22
C=C(C(=O)O)C(CCCCCCOC(=O)C(=O)O)C(=O)O,train,7
C=C(C(=O)O)C1C=C2C(C)C(=O)CC2C(C)CC1,test,23
C=C(C(=O)O)C1CC(O)C2(C)CCCC(C)(O)C2C1,val,1
C=C(C(=O)O)C1CC(OC(=O)CC(C)CC)C2(C)CCCC(=C)C2C1,train,28
C=C(C(=O)O)C1CC2(C)C(=O)CCC23OC1CC3C,val,9
C=C(C(=O)O)C1CC2(C)C(O)CCC23OC1CC3C,train,3
C=C(C(=O)O)C1CC2=C(C)CCCC2(C)CC1O,train,20
C=C(C(=O)O)C1CC=C(CCC(C)=O)C(C)CC1,train,7
C=C(C(=O)O)C1CC=C2CCCC(C)C2(C)C1,train,14
C=C(C(=O)O)C1CCC(C)C2CCC(=O)OC2(C)C1,train,14
C=C(C(=O)O)C1CCC(C)C2CCC(C)=CC12,train,12
C=C(C(=O)O)C1CCC2(C)C=CC(=O)C(CCC3(O)C(=O)C=CC4(C)CCC(C(=C)C(=O)O)CC43)C2C1,train,32
C=C(C(=O)O)C1CCC2(C)CCC(O)C(=C)C2C1,train,1
C=C(C(=O)O)C1CCC2(C)CCC(O)C(C)(O)C2C1,val,6
C=C(C(=O)O)C1CCC2(C)CCC(O)C2(C(C)=O)C1,train,11
C=C(C(=O)O)C1CCC2(C)CCCC(=C)C2C1O,train,21
C=C(C(=O)O)C1CCC2(C)CCCC(C)(O)C2C1,test,70
C=C(C(=O)OC)C12OC(C)(CCC3(O)C(=CC)C(=O)OC3(C)CC1OC(=O)C(CO)CN1CCCC1C(=O)O)CC2=O,train,14
C=C(C(=O)OC)C1C(O)CC2(C)C(=O)CCC(O)(CO)C2C1O,train,1
C=C(C(=O)OC)C1C(O)CC2(C)C(O)CCC(=O)C2C1O,train,2
C=C(C(=O)OC)C1CCC2(C)C(OC3OC(CO)C(O)C(O)C3O)CC(=O)C(C)C2C1O,test,5
C=C(C(=O)OC1CC(C)=CCCC(CO)=CC2OC(=O)C(=C)C21)C(O)CO,train,12
C=C(C(=O)OC1CC2(C)C(O)CCC(=O)C2C(O)C1C(=C)C(=O)OC)C(O)CO,train,19
C=C(C(=O)OC1CC2(C)C(O)CCC(C=O)C2C(O)C1C(=C)C(=O)OC)C(O)CO,train,13
C=C(C(=O)OC1CC2(C)C(O)CCC(O)(CO)C2C(O)C1C(=C)C(=O)OC)C(O)CO,train,22
C=C(C(=O)OCC1OC(OC(=O)C=Cc2ccccc2)C(O)C(O)C1O)C(O)CO,train,29
C=C(C)C#Cc1cc(O)c(C=CC(C)C)cc1O,train,13
C=C(C)C(=O)C(=CC(=O)O)OC,train,9
C=C(C)C(=O)CCC(C)=CCOc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1,train,1
C=C(C)C(=O)CCC(C)=CCOc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1,train,1
C=C(C)C(=O)NCC(C)O,train,4
C=C(C)C(=O)NCCCN(C)C,train,3
C=C(C)C(=O)NCCC[N+](C)(C)C,test,16
C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1,train,5
C=C(C)C(=O)Nc1cccc(-c2ncnc3[nH]cc(C(=O)OCC)c23)c1,train,10
C=C(C)C(=O)OC1C(C=O)=CCCC(CO)=CC2OC(=O)C(=C)C2C1OC,train,11
C=C(C)C(=O)OC1C(O)C(C=O)=CCCC(CO)=CC2OC(=O)C(=C)C21,train,20
C=C(C)C(=O)OC1C2C(=C)C(=O)OC2CC(C)=CCC(=O)C(C)(O)C1OC(C)=O,train,6
C=C(C)C(=O)OC1C2C(=C)C(=O)OC2CC(C)C2=CCC(=O)C21C,train,1
C=C(C)C(=O)OC1C2C(=C)C(=O)OC2CC(C)C2OC2C(=O)C(C)(O)C1OC(=O)C(=C)C,train,13
C=C(C)C(=O)OC1C2C(=C)C(=O)OC2CC(C)C2OC2C(=O)C(C)(O)C1OC(C)=O,train,12
C=C(C)C(=O)OC1C2C(CC(C)C3=CCC(=O)C31C)OC(=O)C2C,test,59
C=C(C)C(=O)OC1CC(C)(O)C(=O)CC(O)C(C)=CC2OC(=O)C(=C)C21,train,24
C=C(C)C(=O)OC1CC(C)(O)C2(O)CCC(C)(C=C3OC(=O)C(COC(C)=O)=C31)O2,train,1
C=C(C)C(=O)OC1CC(C)(OC(C)=O)C(=O)CCC2(C)OC2C2OC(=O)C(COC(C)=O)=C12,test,2
C=C(C)C(=O)OC1CC(CO)CCCC(CO)=CC2OC(=O)C(=C)C21,val,11
C=C(C)C(=O)OC1CC2(C)OC(=CC2=O)C(=C)CC2OC(=O)C(=C)C12,train,12
C=C(C)C(=O)OC1CC2(C)OC(=CC2=O)C(CO)=CC2OC(=O)C(=C)C21,val,2
C=C(C)C(=O)OC1CC2(C)OC(CC2=O)C(=C)C(O)C2OC(=O)C(=C)C12,train,1
C=C(C)C(=O)OC1CC2=CC(CC(C)=CC3OC(=O)C(=C)C31)OC2=O,train,37
C=C(C)C(=O)OC1CCCCC1,train,1
C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C,train,6
C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2)cc1,train,3
C=C(C)C(=O)OCC1CO1,val,2
C=C(C)C(=O)OCCCCOC(=O)C(=C)C,test,7
C=C(C)C(=O)OCCCOc1ccc(C(C)(C)c2ccc(OCCCOC(=O)C(=C)C)cc2)cc1,train,3
C=C(C)C(=O)OCCC[Si](OC)(OC)OC,train,2
C=C(C)C(=O)OCCN(C)C,test,5
C=C(C)C(=O)OCCNC(C)(C)C,train,3
C=C(C)C(=O)OCCOC(=O)C(=C)C,train,4
C=C(C)C(=O)OCCOC(=O)NCCC(C)CC(C)(C)CNC(=O)OCCOC(=O)C(=C)C,train,2
C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C,train,4
C=C(C)C(=O)OCCOCCOCCOCCOCCOCCOc1ccc(C(C)(C)c2ccc(OCCOCCOCCOCCOCCOCCOC(=O)C(=C)C)cc2)cc1,train,3
C=C(C)C(=O)OCCOCCOCCOCCOCCOc1ccc(C(C)(C)c2ccc(OCCOCCOCCOCCOCCOC(=O)C(=C)C)cc2)cc1,val,3
C=C(C)C(=O)OCCOCCOCCOc1ccc(C(C)(C)c2ccc(OCCOCCOCCOC(=O)C(=C)C)cc2)cc1,train,3
C=C(C)C(=O)OCCOCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)C(=C)C)cc2)cc1,train,2
C=C(C)C(=O)OCc1ccccc1,train,4
C=C(C)C(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(=C)C)cc2)cc1,train,3
C=C(C)C(C)C1OC23CC4(CO2)C(CCC2C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C6O)C(C)(C)C5CCC24C)C3C(C)(O)C1OC(C)=O,test,7
C=C(C)C(CC=C(C)C)CC12CC(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,train,9
C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1OC)CC2=O,train,76
C=C(C)C(CC=C(C)C)Cc1c(O)cc(O)c2c1OC(c1ccccc1O)CC2=O,train,50
C=C(C)C(CC=C(C)C)Cc1c(O)cc(OC)c2c1OC(c1ccc(O)cc1O)C(=O)C2O,train,59
C=C(C)C(CC=C(C)C)Cc1c(O)cc(OC)c2c1OC(c1ccc(O)cc1O)CC2=O,train,64
C=C(C)C(CC=C(C)C)Cc1c(O)cc(OC)c2c1OC(c1ccc(O)cc1OC)CC2=O,train,55
C=C(C)C(CCC(C)(C)O)Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1O)CC2=O,train,3
C=C(C)C(N)=O,train,1
C=C(C)C(O)C(O)CC(C)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1,train,24
C=C(C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12,train,18
C=C(C)C(O)C(OC)c1c(OC)ccc2ccc(=O)oc12,train,33
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,val,20
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,21
C=C(C)C(O)CCC(C)=CCOc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1,train,1
C=C(C)C(O)CCC(C)=CCc1c(O)cc(O)c2c(=O)c3c(O)ccc(O)c3oc12,train,1
C=C(C)C(O)CCC(C)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C,train,1
C=C(C)C(O)COc1c2ccoc2c(OC)c2oc(=O)ccc12,train,13
C=C(C)C(O)COc1c2ccoc2cc2oc(=O)ccc12,train,1
C=C(C)C(O)COc1ccc(CC(=O)O)cc1,train,2
C=C(C)C(O)Cc1c(O)cc(O)c2c(=O)c(CC=C(C)C)c(-c3ccc(O)cc3O)oc12,train,12
C=C(C)C(O)Cc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1O,train,1
C=C(C)C(O)Cc1c(OC)ccc2ccc(=O)oc12,train,9
C=C(C)C1(O)CC2(C)C(=CC1=O)CCC(O)C2C,train,1
C=C(C)C1(O)CCC2(C)C(CC=C(C)C23Oc2cc(-c4cccnc4)oc(=O)c2C3O)C12CCC(=O)OC2,train,6
C=C(C)C1(O)OC(=O)C=C1OC,val,3
C=C(C)C1(O)OC2CC3(C)OC(=CC3=O)C(C)=CC3OC(=O)C1(C)C32,val,1
C=C(C)C12CC(C)C34OC(CCCCCCCCCCC)(OC1C3C1OC1(CO)C(O)C1(O)C(=O)C(C)=CC14)O2,test,12
C=C(C)C12CC(C)C34OC(CCCCCCCCCCCCC)(OC1C3C1OC1(CO)C(O)C1(O)C(=O)C(C)=CC14)O2,train,4
C=C(C)C12OC3(C=CC=CCCCCC)OC1C1C4OC4(CO)C(O)C4(O)C(=O)C(C)=CC4C1(O3)C(C)C2OC(=O)c1ccccc1,train,3
C=C(C)C12OC3(c4ccccc4)OC(C)(C1OC(=O)c1ccccc1)C1(O3)C(C3OC3(CO)C(O)C3(O)C(OC(=O)c4ccccc4)C(C)CC31)C2O,train,1
C=C(C)C12OC3(c4ccccc4)OC1C1C4OC4(CO)C(O)C4(O)C(OC(=O)c5ccccc5)C(C)CC4C1(O3)C(C)(O)C2OC(=O)c1ccccc1,train,1
C=C(C)C1C(c2cc(CCN(C)C)ccc2OC)C=C(C)CC1c1cc(CCN(C)C)ccc1OC,val,66
C=C(C)C1C2CC3(C)C4=CCC5C(C)(C)C(OC6OCC(O)C(O)C6OC6OC(C)C(OC7OC(CO)C(O)C(OC8OCC(O)C(OC)C8O)C7O)C(O)C6O)CCC5(C)C4CCC13C(=O)O2,train,1
C=C(C)C1C2OC(=O)C1C1(O)C3OC3C3(CC(C(C)O)C(=O)O3)C1(C)C2OC(=O)CCCCCCCCCCC,val,1
C=C(C)C1C2OC(=O)C1C1(O)C3OC3C3(CC(C(C)OC(=O)CCCCCCCCC)C(=O)O3)C1(C)C2O,train,2
C=C(C)C1C2OC(=O)C1C1(O)C3OC3C3(CC(C(C)OC(=O)CCCCCCCCCCC)C(=O)O3)C1(C)C2O,train,2
C=C(C)C1C2OC(=O)C1C1(O)C3OC3C3(CC(C(C)OC(=O)CCCCCCCCCCCCC)C(=O)O3)C1(C)C2O,test,1
C=C(C)C1C2OC(=O)C1C1(O)C3OC3C3(CC(C(C)OC(=O)CCCCCCCCCCCCCCC)C(=O)O3)C1(C)C2O,train,1
C=C(C)C1C2OC(=O)C1C1(O)C3OC3C3(CO3)C1(C)C2OC(=O)CCCCCCCCCCC,train,1
C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C,train,19
C=C(C)C1C=C2C(C)C(=O)CCC2(C)CC1,train,13
C=C(C)C1C=CC(C)(O)CC1,train,1
C=C(C)C1C=CC(C)C(=O)C1,train,22
C=C(C)C1C=CC(OC(=O)c2ccccc2)C23COC(C)(C(OC(C)=O)C4(OC(C)=O)CC(C)C(OC(=O)CC)C4C2OC(C)=O)C13,test,1
C=C(C)C1CC(O)C(C)C12CC(O)C1(C)OC1C2O,train,2
C=C(C)C1CC23CCC(c4cc(O)c(OC)c(C=CC(C)C)c4)C(CC=C(C)C)(C(=O)C=C2O1)C3=O,train,1
C=C(C)C1CC=C(C(=O)O)CC1,train,4
C=C(C)C1CC=C(C)C(OC(C)=O)C1,train,49
C=C(C)C1CC=C(C)CC1,train,15
C=C(C)C1CC=C(C=O)CC1,train,4
C=C(C)C1CC=C(CO)CC1,train,1
C=C(C)C1CC=C2C(=CCC3(C)C(C(CCC=C(C)C)C(=O)O)C(O)CC23C)C1(C)CCC(=O)O,train,11
C=C(C)C1CC=C2CC(=O)CC(C)C2(C)C1,train,23
C=C(C)C1CCC(C)(C=Cc2ccc3c(c2O)C(O)(c2ccc(OC)cc2)C(OC)C(=O)N3)O1,train,2
C=C(C)C1CCC(C)(O)C(OC(=O)c2ccccc2)C1,val,6
C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)c(C(=O)O)c1O,train,6
C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O,val,21
C=C(C)C1CCC(C)C(=O)C1,train,1
C=C(C)C1CCC(C)C12CC(O)C1(C)OC1C2OC(=O)C(N)CCC(=O)O,train,19
C=C(C)C1CCC(C)CC1O,train,4
C=C(C)C1CCC2(C(=O)O)CCC3(C(=O)O)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12,train,5
C=C(C)C1CCC2(C(=O)O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C12,train,16
C=C(C)C1CCC2(C(=O)O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,train,5
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(O)C(C)(C)C5CCC43C)C12,train,24
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)c6ccc(O)c(O)c6)C(C)(C)C5CCC43C)C12,train,1
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)c6ccc(O)c(OC)c6)C(C)(C)C5CCC43C)C12,train,2
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)O)C(OC(=O)c6ccc(O)cc6)C(C)(C)C5CCC43C)C12,train,1
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C(=O)OC)C(OC(=O)c6ccc(O)c(O)c6)C(C)(C)C5CCC43C)C12,train,1
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)C(C=O)C(O)C(C)(C)C5CCC43C)C12,test,7
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C12,train,1
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(O)C(OC(=O)C=Cc6ccc(O)cc6)C(C)(C)C5CCC43C)C12,train,1
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CC(OC(=O)C=Cc6ccc(O)cc6)C(O)C(C)(C)C5CCC43C)C12,test,1
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5C(O)CC43C)C12,train,13
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12,train,48
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,train,169
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C12,train,12
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)C=Cc6ccc(O)c(O)c6)C(C)(C)C5CCC43C)C12,train,1
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C12,train,54
C=C(C)C1CCC2(C(=O)OC)CCC3(C)C(CCC4C5(C)CC(=Cc6ccc(OCC)cc6)C(=O)C(C)(C)C5CCC43C)C12,train,3
C=C(C)C1CCC2(C(=O)OC)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12,val,2
C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(C)C(O)C(O)C4O)C3O)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,val,24
C=C(C)C1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)CCC3(C(=O)O)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12,train,26
C=C(C)C1CCC2(C(=O)OCC(N)(CO)CO)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C12,train,14
C=C(C)C1CCC2(C)C(CCC3C4(C)CCC(C)(C)C(O)C4CCC32C)C1(C)CCC(=O)O,train,1
C=C(C)C1CCC2(C)CC3C(C)CC(=O)C3(O)C(C=O)=CCC12,train,5
C=C(C)C1CCC2(C)CCC3(C(=O)O)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,train,2
C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)C=CC(=O)C(C)(C)C5CCC43C)C12,train,1
C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12,val,30
C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,train,122
C=C(C)C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C12,train,41
C=C(C)C1CCC2(C)OC2C1,train,1
C=C(C)C1CCC2(C=O)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12,train,2
C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,train,129
C=C(C)C1CCC2(CO)CCC3(C)C(CCC4C5(C)CCC(OC(=O)C=Cc6ccc(O)c(O)c6)C(C)(C)C5CCC43C)C12,train,2
C=C(C)C1CCC2(COC(=O)C=Cc3ccc(OC)cc3)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,train,1
C=C(C)C1CCC2(COC(=O)C=Cc3ccccc3)CCC3(C)C(CCC4C5(C)CCC(OC(=O)C=Cc6ccccc6)C(C)(C)C5CCC43C)C12,train,44
C=C(C)C1CCC2(COC(=O)CCC(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C12,test,4
C=C(C)C1CCC2(COC(=O)c3ccccc3C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)c6ccccc6C(=O)O)C(C)(C)C5CCC43C)C12,train,55
C=C(C)C1CCC2(COC(C)=O)CCC3(C)C(CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C12,train,16
C=C(C)C1CCC2(COC(C)=O)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C12,train,112
C=C(C)C1CCC2C(=CC3C(=C)C(C(C)CCC=C(C)C(=O)O)CCC32C)C1(C)CCC(=O)O,train,133
C=C(C)C1CNC(C(=O)O)C1CC(=O)O,train,47
C=C(C)C1COc2cc3oc(=O)ccc3cc2O1,test,7
C=C(C)C1Cc2c(cc(O)c3c2OC2C(O)Oc4cc(OC)c(OC)cc4C2(O)C3=O)O1,test,11
C=C(C)C1Cc2c(cc(O)c3c2OC2C(O)Oc4cc(OC)c(OC)cc4C2C3=O)O1,train,17
C=C(C)C1Cc2c(cc(O)c3c2OC2COc4cc(OC)c(OC)cc4C2(O)C3=O)O1,train,5
C=C(C)C1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1,train,8
C=C(C)C1Cc2c(ccc3c2OC2C(O)Oc4cc(OC)c(OC)cc4C2C3=O)O1,train,10
C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2(O)C3=O)O1,test,22
C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1,train,109
C=C(C)C1Cc2c(ccc3c2OCC(c2ccc(O)cc2O)C3)O1,train,24
C=C(C)C1Cc2c(ccc3ccc(=O)oc23)O1,train,1
C=C(C)C1Cc2c3c(cc4c5c(n1c24)C1(C)C(CCC2C(C)(C=CC=C(C)C(=O)O)C(O)CCC21C)C5)C1=CC(C)(C)OC(C)(C)C1C3O,train,1
C=C(C)C1Cc2c3c(cc4c5c(n1c24)C1(C)C(CCC2C4(C)CC(C=C(C)C(=O)O)OC4(O)CCC21C)C5)C1=CC(C)(C)OC(C)(C)C1C3O,train,1
C=C(C)C1Cc2cc(C(=O)OC3OC(CO)C(O)C(O)C3O)ccc2O1,train,7
C=C(C)C1OC1c1c(OC)ccc2ccc(=O)oc12,val,66
C=C(C)C1OC2CCC3(C)C4(C)c5[nH]c6cc(Cl)c7c8c6c5C(OC(C)(C)C5CC(C(=C)C7)C85O)C4CCC3(O)C23OC3C1O,train,18
C=C(C)C1Oc2ccc3oc4cc5c(c(O)c4c(=O)c3c2C1O)C=CC(C)(C)O5,train,1
C=C(C)C=C=C1CC(O)C2OC2(CCC(C)CO)C1O,train,2
C=C(C)C=C=C1CC(OC(C)=O)C2OC2(CCC(C)CO)C1O,train,2
C=C(C)C=Cc1c(O)c(O)c2ccccc2c1O,train,73
C=C(C)CC(OC)C(O)C(=O)NC(OC)C1CC(O)C(C)(C)C(CC(O)C(C)C2Cc3c(C)c(O)cc(O)c3C(=O)O2)O1,train,1
C=C(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C,train,8
C=C(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C,train,5
C=C(C)CCCC(C)(O)C1C2CC3(C)C4=CCC5C(C)(C)C(OC6OCC(OS(=O)(=O)O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC13C(=O)O2,train,1
C=C(C)CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,test,1
C=C(C)CCOP(=O)(O)OP(=O)(O)O,train,1
C=C(C)CN1CCC23c4c5ccc(O)c4OC2c2[nH]c4ccccc4c2CC3(O)C1C5,train,4
C=C(C)CNc1ccc(C(C)C(=O)O)cc1,train,5
C=C(C)COc1ccc(-c2nc(N)ncc2Oc2ccccc2OCC)c(O)c1,train,1
C=C(C)COc1ccc2c(C)c(CCC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)c(=O)oc2c1,train,1
C=C(C)CSc1nnc2c(n1)[nH]c1ccccc12,train,8
C=C(C)Cc1c(C)nn(CCC(=O)NC(CO)C(C)C)c1C,train,6
C=C(C)c1c(O)c(O)c(C=O)c2c(O)c(C3C(=C)C(=O)c4c(c(C=O)c(O)c(O)c4C(C)C)C3=O)c(C)c(O)c12,val,3
C=C(C)c1c(O)c2c3c(cc4c5c(n1c42)C1(C)C(CCC2C(C)(C=CC=C(C)C(=O)O)C(O)CCC21C)C5)C1=CC(C)(C)OC(C)(C)C1C3O,train,1
C=C(C)c1cc(O)c(C)cc1O,train,13
C=C(C)c1cc2cc(C(C)=O)c(O)cc2o1,test,42
C=C(C)c1ccc(NC(=O)N(C)C)cc1,train,3
C=C(C)c1ccccc1,train,3
C=C(C)c1nc2c(O)c(O)c3ccccc3c2[nH]1,test,10
C=C(C)c1oc2c3c(ccc2c1O)OC(=O)CC3c1cc(OC)c(OC(C)=O)c(OC)c1,test,37
C=C(C=CC(CCC(=O)O)C(C)C)CCC(C)=O,train,16
C=C(C=O)C1(O)CC2(C)C(=CC1=O)C=CC(OC(=O)C=CC=CC(C)CC)C2C,val,1
C=C(CC(=O)O)C(=O)O,train,15
C=C(CC(=O)OCCCCCCCC)C(=O)O,train,5
C=C(CC(O)C(C)(O)C1CCC2(O)C3=C(CCC12C)C1(C)CC(O)C(O)CC1C(=O)C3)C(C)C,train,8
C=C(CC12CC(C)CC(O1)C1OC3(CC1O2)NCC(C)CC3C)C1OC(O)(C(O)C2CC3OC4(CCC5(C=CCC(C=CCCC(=O)O)O5)O4)C(C)CC3O2)C(C)CC1C,train,1
C=C(CC12CC(C)CC(O1)C1OC3(CC1O2)NCC(C)CC3C)C1OC(O)(C(O)C2CC3OC4(CCC5(CC(C)=CC(C=CCCC(=O)O)O5)O4)C(C)CC3O2)C(C)CC1C,train,1
C=C(CC12CC(C)CC(O1)C1OC3(CC1O2)NCC(C)CC3C)C1OC(O)(C(O)C2CC3OC4(CCC5(CC=CC(C=CCCC(=O)O)O5)O4)C(C)CC3O2)CCC1C,train,1
C=C(CC=CC(O)(C(=O)O)C(O)C(C)CC)CCC(=O)C1C(=O)CC(C)OC1=O,val,3
C=C(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O,train,21
C=C(CCC(C(=O)O)C1C(O)CC2(C)C3=C(CCC12C)C1(C)CCC(OC(C)=O)C(C)(C)C1CC3)C(C)C,val,143
C=C(CCC(C(=O)O)C1C(O)CC2(C)C3=CCC(C(=C)C)C(C)(CCC(=O)O)C3=CCC12C)C(C)C,test,35
C=C(CCC(C(=O)O)C1C(O)CC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C)C(C)C,train,32
C=C(CCC(C(=O)O)C1C(O)CC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(C)C,train,52
C=C(CCC(C(=O)O)C1C(O)CC2(C)C3=CCC4C(C)(CCC(OC(C)=O)C4(C)C)C3=CCC12C)C(C)C,train,45
C=C(CCC(C(=O)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3)C(C)C,train,7
C=C(CCC(C(=O)O)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C)C(C)C,train,8
C=C(CCC(C(=O)O)C1CCC2(C)C3=CCC4C(C)(CCC(OC(C)=O)C4(C)C)C3=CCC12C)C(C)C,train,13
C=C(CCC(C)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CCC(OC(=O)CC(=O)O)C(C)(C)C1CC3)C(C)C(=O)O,test,26
C=C(CCC1=C(C)C2C(CC3C4CC=C5CC(O)CC(O)C5(C)C4C(O)CC32C)O1)COC1OC(CO)C(O)C(O)C1O,train,14
C=C(CCC=C(C)C)C(O)Cc1c(OC)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12,test,4
C=C(CCC=C(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C,train,34
C=C(CCC=C(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)CC12C,train,161
C=C(CCC=C(C)C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C,train,96
C=C(CCC=C(C)C)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,89
C=C(CCCCCCCC(=O)O)C(=O)OC,train,12
C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCOC2OC(CO)C(O)C(O)C2O)C(O)C1O,test,17
C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCOC2OC(COC(=O)C(=C)CCO)C(O)C(O)C2O)C(O)C1O,train,15
C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCOC2OC(COC(=O)C(=C)CCOC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O,train,24
C=C(CCO)C(=O)OCC1OCC(OC(=O)C(=C)CCOC2OC(COC(=O)C(=C)CCOC3OC(COC(=O)C(=C)CCO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O,train,37
C=C(CCOC1OC(CO)C(O)C(O)C1O)C(=O)O,train,24
C=C(CN1CCCCC1)C(=O)c1ccc(C)cc1,train,1
C=C(CNCC(C)O)Cc1ccc(C(C)(C)C)cc1,train,1
C=C(CO)C(=O)OC1CC(=C)C2CC(=O)C(C)C2C2OC(=O)C(=C)C12,test,1
C=C(CO)C(=O)OC1CC(=C)C2CC(O)C(=C)C2C2OC(=O)C(=C)C12,val,83
C=C(CO)C(=O)OC1CC(C)=CCCC(CO)=CC2OC(=O)C(=C)C21,train,14
C=C(CO)C(=O)OC1CC23OC2CCC(=CC2OC(=O)C(=C)C21)COC3O,train,10
C=C(CO)C(O)CCC(C)C1CCC(C)c2c(O)cc(C(=O)O)cc21,train,1
C=C(CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,train,2
C=C(CO)C12OC1C1(C)C(=CC2=O)CCC(O)C1C,train,9
C=C(CO)C1Cc2c(ccc3c(=O)c4c(oc23)COc2cc(OC)c(OC)cc2-4)O1,train,11
C=C(CO)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2(O)C3=O)O1,train,14
C=C(CO)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1,train,50
C=C(CO)CC1CC(O)C2(C)OC3CC4OC5CC6(C)OC7(C)CCC8OC9CC%10(C)OC%11C(C)=CC(=O)OC%11CC%10OC9CC(C)C8OC7CC6OC5(C)CC=CC4OC3CC2O1,train,1
C=C(COC(=O)C(C)C)C1Oc2cc(C(C)=O)ccc2C1OC(=O)C(C)C,train,8
C=C(COC(=O)C(O)C(O)CO)C12OC1C1(C)C(=CC2=O)C(O)C(O)CC1C,train,12
C=C(COC(=O)CC(C)C)C(O)C(O)c1c(OC)ccc2ccc(=O)oc12,train,6
C=C(COC(=O)CC(C)C)C1Cc2cc(C(C)=O)ccc2O1,train,13
C=C(COC)N(C(=O)CCl)c1c(C)cccc1CC,train,1
C=C(COC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)C1Cc2cc(C(C)=O)ccc2O1,test,22
C=C(COC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1,val,36
C=C(Cl)COc1ccc2c(c1)c1ccnc3c4ccc(OC)c(OC)c4c(=O)n2c13,train,21
C=C(Cl)CSC(=S)N(CC)CC,train,7
C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N,train,2
C=C(N=Nc1c(O)[nH]c2ccccc12)c1c(O)c2ccccc2n(-c2ccccc2)c1=O,train,5
C=C(O)C1=C(O)C(OC2CCC(OC3CC(C)(O)C(OC(=O)c4c(C)ccc(C)c4O)C(C)O3)C(C)O2)C2(O)C=c3c(c(O)c4c(O)cc(OC)c(O)c4c3=C)C(=O)C2(O)C1=O,train,3
C=C(O)OC1C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(O)c(c(Nc5ccc(OC)cc5)c(O)c4c3C2=O)N=C(O)C(=C)C=CC=C(C)C(O)C(C)C(O)C1C,val,47
C=C(OC1C(O)C=CC2C(=O)C(=O)CC21)C(=O)OCC(C)C(=O)C(=O)CCCCC,train,2
C=C(OC1C=C(C(=O)O)C=CC1O)C(=O)O,train,6
C=C(OC1C=C(C(=O)OC)C(O)C(O)C1O)C(=O)OC,train,1
C=C(OCC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,14
C=C(OP(=O)(O)O)C(=O)O,train,18
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,21
C=C(Oc1cccc(C(=O)O)c1)C(=O)O,train,20
C=C(c1c(O)c2c(c(O)c1OC)C(O)C1C(C)(CCC3OC(C(C)(C)O)CC(OC(C)=O)C31C)O2)C(OC(C)=O)C(C)=CC,train,1
C=C(c1cc(O)c2c(c1O)OC1C(=C2)C2(C)CCC(C(C)(C)O)OC2CC1C)C(OC(C)=O)C(C)CC,train,5
C=C(c1cc(O)c2c(c1O)OC1C(C)CC3OC(C(C)(C)O)CCC3(C)C1C2O)C(OC(C)=O)C(C)CC,train,11
C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,train,25
C=C(c1ccc[nH]1)c1c(O)[nH]c2ccc(NC(N)=O)cc12,train,19
C=C1C(=CC)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(CC)=C5C)c(C)c4CCC(=O)O)c(C=CC(=O)O)c3C,train,8
C=C1C(=O)C23C(O)C1CCC2C12COC3(O)C(O)C1C(C)(C)CCC2O,train,9
C=C1C(=O)C23C(O)CC4C(C)(C)CCC(O)C4(CO)C2CCC1C3O,test,9
C=C1C(=O)C23C(O)CC4C(C)(C)CCCC4(CO)C2C(O)CC1C3O,test,4
C=C1C(=O)C23C(O)CC4C(C)(C)CCCC4(COC(C)=O)C2C(O)CC1C3O,train,3
C=C1C(=O)C23CCN4CCC1C(O)(C(C)Nc1ccccc12)C43,train,1
C=C1C(=O)C2OC23CC2CC(C)(C)C(O)C2C13C,train,4
C=C1C(=O)CC2C3CCC(C(=O)O)C12CC3(C)C,test,8
C=C1C(=O)CC2OC2(C)CC2OC(=O)C(=C)C2C(O)C1OC(=O)C(C)=CC,train,10
C=C1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)C(=O)NC(C)C(=O)NC(C=CC(C)=CC(C)C(Cc2ccccc2)OC)C(C)C(=O)NC(C(=O)O)CCC(=O)N1C,test,20
C=C1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C=CC(C)=CC(C)C(Cc2ccccc2)OC)C(C)C(=O)NC(C(=O)O)CCC(=O)N1C,test,24
C=C1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C=CC(C)=CC(C)C(O)Cc2ccccc2)C(C)C(=O)NC(C(=O)O)CCC(=O)N1C,train,1
C=C1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)C(=O)NC(Cc2ccccc2)C(=O)NC(C=CC(C)=CC(C)C(Cc2ccccc2)OC)C(C)C(=O)NC(C(=O)O)CCC(=O)N1C,train,20
C=C1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)CC(=O)NC(CCCN=C(N)N)C(=O)NC(C=CC(C)=CC(C)C(Cc2ccccc2)OC)C(C)C(=O)NC(C(=O)O)CCC(=O)N1C,train,1
C=C1C(=O)OC(CCCCCCCC)C1C(=O)O,train,3
C=C1C(=O)OC(CCCCCCCCCCCCC)C1C(=O)O,val,8
C=C1C(=O)OC(CCCCCCCCCCCCCC(C)=O)C1C(=O)O,train,9
C=C1C(=O)OC(CCCCCCCCCCCCCC(C)O)C1C(=O)O,train,7
C=C1C(=O)OC(CCCCCCCCCCCCCCCOC(C)=O)C1C(=O)O,train,1
C=C1C(=O)OC23C1CCC(C)C2CCC1(C)OC13,train,37
C=C1C(=O)OC2C(OC(=O)C(C)=CC)C(C)=CC(=O)C=C(C)CC(O)C12,train,6
C=C1C(=O)OC2C(OC(=O)C=C(C)C)C(C)=C3C(=O)C=C(C)C3C(O)C12,train,30
C=C1C(=O)OC2C1C(O)C=C(C)C1C(=O)C=C(CO)C12,train,1
C=C1C(=O)OC2C1C(O)CC(C)=C1CC(=O)C(C)C12,train,2
C=C1C(=O)OC2C1C(O)CC(O)(CCl)C1C(O)C=C(C)C21,val,34
C=C1C(=O)OC2C1C(O)CC1(C)C(O)CC=C(C)C21,train,12
C=C1C(=O)OC2C1C(O)CC1(C)C(O)CCC(C=O)C21,train,7
C=C1C(=O)OC2C1C(OC(=O)C(=CC)COC(C)=O)C(O)C(C)=C1C(=O)C3OC3(C)C12,train,5
C=C1C(=O)OC2C1C(OC(=O)C(C)=CCO)CC1(O)COC3C=C(C)C2C31,train,33
C=C1C(=O)OC2C1C(OC(=O)C(C)CO)CC1(C)C(O)CCC(=O)C21,train,4
C=C1C(=O)OC2C1C(OC(=O)C1(C)OC1C)C(OC(C)=O)C(C(=O)OC)=CCCC1(C)OC21,train,5
C=C1C(=O)OC2C1C(OC(=O)Cc1ccc(O)cc1)C=C(C)C1C(=O)C=C(CO)C12,train,1
C=C1C(=O)OC2C1C(OC(C)=O)CC(C)C1CCC(=O)C12C,val,2
C=C1C(=O)OC2C1CC(=O)C(C)C(O)(C(=O)C=CC)C2OC(=O)C(C)CC,train,20
C=C1C(=O)OC2C1CC1OC1(C)C1CCC(=C)C21,train,2
C=C1C(=O)OC2C1CC=C(C)C1C(=O)C=C(CO)C12,train,1
C=C1C(=O)OC2C1CC=C(C)C1CCC(=C)C12,val,2
C=C1C(=O)OC2C1CCC(=C)C1CC(OC(C)=O)C(=C)C12,test,21
C=C1C(=O)OC2C1CCC(=C)C1CCC(=C)C12,train,27
C=C1C(=O)OC2C1CCC(C)(O)C1CC(OC3OC(CO)C(O)C(O)C3O)C(=C)C21,train,10
C=C1C(=O)OC2C1CCC(C)=C(CCC(=O)O)C2(C)O,train,11
C=C1C(=O)OC2C1CCC(C)=C1CCC(=O)OC12C,test,9
C=C1C(=O)OC2C1CCC(C)=C1CCC(C)(O)C12,train,24
C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21,train,50
C=C1C(=O)OC2C1CCC(C)C1(CCC(=O)O1)C2(C)O,val,22
C=C1C(=O)OC2C1CCC(C)C1CCC(=O)C12C,val,3
C=C1C(=O)OC2C1CCC1(C)C(O)CCC(=C)C21,train,93
C=C1C(=O)OC2C1CCC1(C)C(O)CCC(=C)C21O,train,1
C=C1C(=O)OC2C3=C(C(=O)C=C3C)C(C)C(OC(=O)C(C)=CC)C(O)C12,train,4
C=C1C(=O)OC2C3=C(C)CCCC3(C)C(=O)CC12,train,13
C=C1C(=O)OC2C3=C(C)CCCC3(C)CCC12O,train,3
C=C1C(=O)OC2C=C(C)C(=O)C=CC(C)(O)CC(OC(=O)C(C)C)C12,train,4
C=C1C(=O)OC2C=C(C)C(O)CC=C(C)CC(OC(=O)C(C)=CCO)C12,train,19
C=C1C(=O)OC2C=C(C)C(OC(C)=O)CC=C(C)CC(OC(=O)C(=CC)COC(=O)C(=CC)CO)C12,test,14
C=C1C(=O)OC2C=C(C)C(OC(C)=O)CC=C(C)CC(OC(=O)C(=CCO)CO)C12,train,10
C=C1C(=O)OC2C=C(C)C3=CC(=O)C(C)(CC(OC(=O)C(C)=CC)C12)O3,train,1
C=C1C(=O)OC2C=C(C)C3=CC(=O)C(C)(CC(OC(=O)C(C)=CCOC(C)=O)C12)O3,train,12
C=C1C(=O)OC2C=C(C)C3OC3C=C(C(=O)OC)C(O)C(OC(=O)C3(C)OC3C)C12,train,5
C=C1C(=O)OC2C=C(C)CC(=O)C=C(C)C(OC(=O)C(C)=CC)C(O)C12,val,23
C=C1C(=O)OC2C=C(C)CC(OC(C)=O)C=C(C)CCC=C(C)CC(O)C12,train,1
C=C1C(=O)OC2C=C(C)CC3C=C(CC(OC(=O)C(C)=CC)C12)C(=O)O3,train,5
C=C1C(=O)OC2C=C(C)CC3C=C(CCC=C(C)CCC12)C(=O)O3,train,19
C=C1C(=O)OC2C=C(C)CCC=C(C(=O)O)CCC=C(C)CCC12,train,14
C=C1C(=O)OC2C=C(C)CCC=C(C(=O)OC)C(OC(C)=O)C(OC(=O)C3(C)OC3C)C12,train,1
C=C1C(=O)OC2C=C(C)CCC=C(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC12,train,29
C=C1C(=O)OC2C=C(C)CCC=C(C)CC(OC(C)=O)C12,train,16
C=C1C(=O)OC2C=C(C)CCC=C(C)CCC12,train,29
C=C1C(=O)OC2C=C(C)CCC=C(C=O)C(OC)C(OC(=O)C(C)C)C12,train,29
C=C1C(=O)OC2C=C(C)CCC=C(CO)CC(O)C12,val,22
C=C1C(=O)OC2C=C(CO)C3=CC(=O)C(C)(CC(OC(=O)C(C)=CC)C12)O3,train,2
C=C1C(=O)OC2C=C(CO)CCC=C(C)CC(OC(=O)C(=CCOC(C)=O)CO)C12,train,12
C=C1C(=O)OC2C=C(CO)CCC=C(C=O)C(O)C(OC(=O)C(C)CC)C12,train,26
C=C1C(=O)OC2C=C(CO)CCC=C(C=O)C(OC)C(OC(=O)C(C)CC)C12,train,25
C=C1C(=O)OC2C=C(CO)CCC=C(C=O)CC(O)C12,train,36
C=C1C(=O)OC2C=C(CO)CCC=C(C=O)CC(OC(=O)CC(C)C)C12,val,15
C=C1C(=O)OC2C=C(CO)CCC=C(CO)C(OC(C)=O)C(OC(=O)C(C)CC)C12,test,6
C=C1C(=O)OC2C=C(COC(C)=O)CCC=C(C=O)CC(OC(=O)C(C)CC)C12,train,23
C=C1C(=O)OC2C=C(COC(C)=O)CCC=C(C=O)CC(OC(=O)CC(C)C)C12,train,5
C=C1C(=O)OC2C=C(COC(C)=O)CCC=C(CO)CCC12,train,6
C=C1C(=O)OC2C=C(COO)CCC=C(COC(C)=O)CC(OC(=O)C(C)CC)C12,train,9
C=C1C(=O)OC2CC(C)(CCCC(C)=O)C(=O)CC12,train,2
C=C1C(=O)OC2CC(C)=C(C(C)CCCO)C(O)C12,test,11
C=C1C(=O)OC2CC(C)=C(C(C)CCCO)C(OC(=O)C(C)C)C12,train,6
C=C1C(=O)OC2CC(C)=C(C(C)CCCOC(C)=O)C(O)C12,train,9
C=C1C(=O)OC2CC(C)=C(C(C)CCCOC(C)=O)C(OC(=O)CC(C)CC)C12,val,14
C=C1C(=O)OC2CC(C)=C(C(C)CCCOC(C)=O)C(OC(C)=O)C12,test,43
C=C1C(=O)OC2CC(C)=C(C(C)CCCOC3OC(CO)C(O)C(O)C3O)C(O)C12,test,13
C=C1C(=O)OC2CC(C)=C3CC(=O)C(C)C3CC12,train,6
C=C1C(=O)OC2CC(C)C(CCC(C)=O)=CCC12,val,24
C=C1C(=O)OC2CC(C)C(CCC(C)O)=CCC12,test,2
C=C1C(=O)OC2CC(C)C3(O)C=C(C(C)=O)C4(CC3CC12)C(=O)OC1CC(C)C(CCC(C)=O)=CCC14,train,10
C=C1C(=O)OC2CC(C)C34CC5(C(=O)OC6CC(C)=C(C(C)CCCO)C(OC(=O)C(C)CC)C65)C(C(C)=C3CC12)C4OC(C)=O,test,4
C=C1C(=O)OC2CC(C)C3C(O)CC(=O)C3(C)CC12,train,2
C=C1C(=O)OC2CC(C)C3C(OC(C)=O)CC(O)C3(C)C(O)C12,train,1
C=C1C(=O)OC2CC(C)C3CC(=O)C(=O)C3(C)CC12,train,6
C=C1C(=O)OC2CC(C)C3CC(=O)C(O)C3(C)CC12,train,3
C=C1C(=O)OC2CC(C)C3CCC(=O)C3(C)CC12,train,17
C=C1C(=O)OC2CC(COC(=O)C(C)C)=C(C(C)CCCOC(C)=O)C(OC(C)=O)C12,train,15
C=C1C(=O)OC2CC3(C)C(=O)C(=O)CC(C)C3CC12,train,25
C=C1C(=O)OC2CC3(C)C(CCC(C)=O)C3CC12,train,27
C=C1C(=O)OC2CC3(C)C(CCC(C)O)C3CC12,train,13
C=C1C(=O)OC2CC3(C)C(O)CC(O)C(=C)C3CC12,train,5
C=C1C(=O)OC2CC3(C)C(O)CCC(=C)C3CC12,train,14
C=C1C(=O)OC2CC3(C)CC(O)CC(C)C3=CC12,train,3
C=C1C(=O)OC2CC3(C)CCCC(=C)C3CC12,val,4
C=C1C(=O)OC2CC3(C)CCCC(C)C3=CC12,train,17
C=C1C(=O)OC2CC3(C)OC3C(=O)C=C(C)C(OC(=O)C(C)=CC)C(O)C12,train,10
C=C1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C(C)C1C)C23,train,13
C=C1C(=O)OC2CC[N+]3([O-])CC=C(COC(=O)C(C)(O)C(C)C1C)C23,val,9
C=C1C(=O)OCC1CC=C(C)CC1CC(C)C(=O)O1,train,38
C=C1C(=O)OCC2C(C(=O)O)=CC3CC(C)(C)CC132,test,5
C=C1C(C)C(C)(O)OC12OC(=O)C=C2OC,train,3
C=C1C(C)C2C(Cc3c[nH]c4ccccc34)NC(=O)C23C(=O)C=CC(=O)C(=O)C(C)CC(C)CC=CC3C1O,train,22
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(C(=O)OC)C=CC(C)CC(C)CC=CC3C1O,train,2
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(O)C=CC(C)(O)CC(C)CC=CC3C1O,train,5
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)C(=O)C(C)CC=CC3C1O,train,7
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23C(OC(C)=O)C=CC(C)(O)CC(C)CC=CC3C1O,train,2
C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)C=CC(O)CCCC(C)CC=CC3C1O,train,15
C=C1C(C2=CC(=O)OC2)CCC2(O)C1CC1C2CCC2CC(OC3OC(C)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C(OC)C3O)CCC21C,train,10
C=C1C(CO)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21,train,9
C=C1C(NC)CCC23CC24CCC2(C)C(C(C)=O)C(O)CC2(C)C4CCC13,train,7
C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(C(=O)O)CCCC34C)OC2C1O,train,11
C=C1C(O)C(O)C2(CC3C(C)=CCC4C(C)(CO)CCCC34C)OC2C1O,train,10
C=C1C(O)C(OC(=O)c2ccccc2)C2C(C)(C(=O)O)CCCC2(C)C1CCC(C)=CCO,train,15
C=C1C(O)C2(O)OCC34C(CC5C(C)CC(=O)C(=O)C5(C)C23)OC(=O)C(O)C14O,train,55
C=C1C(O)C2(O)OCC34C(CC5C(C)CC(=O)C(=O)C5(C)C23)OC(=O)CC14,val,21
C=C1C(O)C2OC(=O)C(=C)C2C(OC(=O)C(C)=CC)CC2(C)OC2C2OC12,train,15
C=C1C(O)C2OC3(CCC(C=CC(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)O)CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1CCCC2(OCCCC2C)O1,train,1
C=C1C(O)C2OC3(CCC(C=CC(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)O)CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCC1C)OCCCC2C,train,1
C=C1C(O)C2OC3(CCC(C=CC(C)C4CC(C)=CC5(OC(CC(C)(O)C(=O)O)CCC5O)O4)O3)CCC2OC1C(O)CC(C)C1OC2(CCCCO2)CCC1C,train,1
C=C1C(O)CC2C(=CC(C)C(=O)C3(O)CC(C)C(O)C3C1O)C2(C)C,train,32
C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)C=Cc3ccc(O)cc3)C12,train,44
C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)c3ccc(O)cc3)C12,train,12
C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)C=Cc4cc(OC)c(O)c(OC)c4)C(O)C(O)C3O)C12,train,7
C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O)C12,train,7
C=C1C(O)CC2C(C(=O)O)=COC(OC3OC(COC(=O)c4ccc(O)cc4)C(O)C(O)C3O)C12,test,7
C=C1C(O)CC2C(C)(C(=O)O)CCCC2(C)C1CC1=C(C)C=CC2C(=O)C(OC)CC(=O)C12c1cc(=O)c2c(O)cc(O)cc2o1,train,3
C=C1C(O)CC2C(C)(C)CC(O)CC2(C)C1CC1=C(C)C=CC2C(=O)C(OC)CC(=O)C12c1cc(=O)c2c(O)cc(O)cc2o1,val,3
C=C1C(O)CC2C(C)(C)CCCC2(C)C1CC1=C(C)C=CC2C(=O)C(OC)CC(=O)C12c1cc(=O)c2c(O)cc(O)cc2o1,train,3
C=C1C(O)CC2C(C)(CO)CCCC2(C)C1CC1=C(C)C=CC2C(=O)C(OC)CC(=O)C12c1cc(=O)c2c(O)cc(O)cc2o1,train,3
C=C1C(O)CCC2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)C(=O)CC(C(OC(C)=O)C12)C3(C)C,train,2
C=C1C(O)CCC2(C)C1CCC1=C3CCC(C(C)CCC(C)C(C)C)C3(C)CCC12,train,28
C=C1C(OC(=O)C(C)C)C(O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(O)CC(C)(OC(C)=O)C(OC(C)=O)C2C1OC(=O)c1ccccc1,train,2
C=C1C(OC(=O)C(C)C)C(OC(C)=O)C(OC(=O)c2cccnc2)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)(OC(=O)c3cccnc3)C(OC(C)=O)C2C1OC(C)=O,train,1
C=C1C(OC(=O)C(C)C)C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(O)CC(C)(OC(C)=O)C(OC(=O)COC(=O)c3ccccc3)C2C1OC(C)=O,test,2
C=C1C(OC(=O)C(C)C)C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(O)CC(C)(OC(C)=O)C(OC(=O)c3ccccc3)C2C1OC(=O)C(C)C,train,2
C=C1C(OC(=O)C=C(C)CC)CC(C(C)C)C2C1CC(=O)C2C(C)OC(C)=O,test,12
C=C1C(OC(=O)C=Cc2ccccc2)CC(OC(C)=O)C2(COC(=O)c3ccccc3)C(OC(C)=O)C(OC(C)=O)C3(O)C4(C)OCC3(C)C(CC4=O)C(OC(C)=O)C12,test,2
C=C1C(OC(=O)c2ccccc2)C(O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(O)CC(C)(OC(C)=O)C(O)C2C1OC(=O)c1ccccc1,train,2
C=C1C(OC(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(O)CC(C)(O)C(OC(C)=O)C2C1OC(=O)C(C)C,train,3
C=C1C(OC(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(O)CC(C)(OC(C)=O)C(O)C2C1OC(=O)C(C)CC,train,2
C=C1C(OC(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(O)CC(C)(OC(C)=O)C(O)C2C1OC(=O)c1ccccc1,val,2
C=C1C(OC(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(O)CC(C)(OC(C)=O)C(OC(=O)C(C)C)C2C1OC(=O)C(C)C,train,2
C=C1C(OC(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(O)CC(C)(OC(C)=O)C(OC(C)=O)C2C1OC(=O)C(C)C,test,2
C=C1C(OC(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(O)CC(C)C(OC(C)=O)C2C1OC(=O)C(C)C,test,2
C=C1C(OC(=O)c2ccccc2)CC2C(=CC(C)C(=O)C3(OC(C)=O)CC(C)C(OC(=O)c4ccccc4)C3C1OC(C)=O)C2(C)C,train,5
C=C1C(OC(=O)c2ccccc2O)CC2C(=CC(C)C(=O)C3(OC(C)=O)CC(C)C(OC(=O)c4ccccc4)C3C1OC(C)=O)C2(C)C,train,2
C=C1C(OC(C)=O)C(O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)C(OC(C)=O)C2C1OC(C)=O,train,1
C=C1C(OC(C)=O)C(OC(=O)C(C)=CC)C(=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)C(OC(C)=O)C2C1OC(C)=O,train,1
C=C1C(OC(C)=O)C(OC(=O)C(C)C)C(=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)C(OC(C)=O)C2C1OC(C)=O,train,6
C=C1C(OC(C)=O)C(OC(=O)C(C)C)C(=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(C)=O)C2C1OC(C)=O,train,5
C=C1C(OC(C)=O)C(OC(=O)C(C)CC)C(=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)C(OC(C)=O)C2C1OC(C)=O,train,27
C=C1C(OC(C)=O)C(OC(=O)c2ccccc2)C(=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)C(OC(C)=O)C2C1OC(C)=O,train,1
C=C1C(OC(C)=O)C(OC(C)=O)C(=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)C(OC(C)=O)C2C1OC(C)=O,train,23
C=C1C(OC(C)=O)C(OC(C)=O)C(=O)C(C)(C)C=CC(C)C(OC(C)=O)C2(O)CC(C)C(OC(=O)c3ccccc3)C2C1OC(C)=O,train,10
C=C1C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(C)(C)C=CC(C)C(OC(C)=O)C2(O)CC(C)(OC(C)=O)C(OC(=O)c3ccccc3)C2C1OC(C)=O,val,1
C=C1C(OC(C)=O)CC(OC(=O)c2cccnc2)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)C(OC(C)=O)C2C1OC(C)=O,train,2
C=C1C(OC(C)=O)CCC2(C)C(OC(C)=O)C(OC(C)=O)C3=C(C)CC(OC(=O)C(C)CC)C(C(OC(C)=O)C12)C3(C)C,train,11
C=C1C(OC(C)=O)CCC2(C)CC3(O)OC(=O)C(C)=C3CC12,val,1
C=C1C(OC(C)=O)CCC2(C)CCC(C(C)(C)O)CC12,train,1
C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CCC(C)=CCO,train,30
C=C1C(OC2OC(CO)C(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CCC(C)=CCOC(=O)CC(=O)O,train,32
C=C1C(OC2OCC(O)C(O)C2O)CC2C(C)(C)C(O)CCC2(C)C1CCC(C)=CCO,train,6
C=C1C2(C)CC3=C(C)C4(C=CC(=O)OC4(C)C)CCC3(C)C1(C(=O)OC)C(=O)C2O,train,1
C=C1C2(C)CC3=C(C)C4(C=CC(=O)OC4(C)C)CCC3(C)C13C(=O)OC(C)C3(O)C2=O,train,1
C=C1C2(C)CC3C(C)(O)C4=C(C=CC3(C)C13C(=O)OC(C)C3(O)C2=O)C(C)(C)OC(=O)C4,train,15
C=C1C2(C)CC3C4(C)C=CC(=O)OC(C)(C)C4CCC3(C)C1(C(=O)OC)C(=O)C(C)(O)C2=O,val,1
C=C1C2(C)CC3C4(C)OC(C5OC56C4=CC(=O)OC6(C)C)C3(C)C13C(=O)OC(C)C3(O)C2=O,val,13
C=C1C2(C)CN3CCC4(C2=Nc2ccccc24)C(C)C1(O)C3,test,1
C=C1C2(C)OC(=O)C3(O)C(C)OC(=O)C13C1(C)CCC3(C=CC(=O)OC3(C)C)C(C)=C1C2OC(C)=O,train,5
C=C1C2(C=CC(=O)OC2(C)C)CC(OC(C)=O)C2(C)C13OC14C(=O)OC(C)(C(=C)C12C(=O)OC4C)C3OC(C)=O,val,1
C=C1C2(C=CC(=O)OC2(C)C)CCC2(C)C13OC14C(=O)OC(C)(C(=C)C12C(=O)OC4C)C3O,train,6
C=C1C2(CCC(=O)OC2(C)C)CC(OC(=O)C(C)=CC)C2(C)C13OC14C(=O)OC(C)(C(=C)C12C(=O)OC4C)C3OC(C)=O,train,17
C=C1C2(CCC(=O)OC2(C)C)CC(OC(=O)C(C)=CC)C2(C)C13OC14C(=O)OC(C)(C(=O)C12C(=O)OC4C)C3OC(C)=O,train,4
C=C1C2=C(C(=O)N1OC)C(O)C(C)(O)C(CCCCC)O2,train,24
C=C1C2=CC(O)C(C)C1(C)CCC(C)=CCCC1(C)OC1C2=O,train,5
C=C1C2=Nc3ccccc3C23CCN2CC(=CC)C1CC23,train,1
C=C1C2CC(=O)c3[nH]c4ccccc4c3C1N(C)CC2=CC,train,4
C=C1C2CC2C2(C)Cc3occ(C)c3C(O)C12,train,63
C=C1C2CC3(C1O)C1CC4C5(C)CCC(O)C4(C1N(CC)C5)C3CC2O,test,30
C=C1C2CC3(C1O)C1CC4C5(C)CCC(O)C4(C3CC2O)C1[N+]([O-])(CC)C5,val,34
C=C1C2CC3(C1O)C1CC4C5(C)CCCC4(C1N(CC)C5)C3CC2O,train,36
C=C1C2CC3N(CCC34c3cccc(CC5C6=Nc7ccccc7C67CCN6CC(CC)C5CC67)c3NC14)CC2CC,train,1
C=C1C2CCC(C(=O)O)C23CCC(C3)C1(C)C,train,3
C=C1C2CCC(C2)C1(C)CCC=C(C)CO,train,24
C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(=O)C(C)(C)C(C(O)C(=O)OC)C12C,train,33
C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(=O)C(C)(C)C(C(OC(C)=O)C(=O)OC)C12C,train,16
C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(=O)C(C)(C)C(CC(=O)OC)C12C,train,12
C=C1C2CCC3(C)C(c4ccoc4)OC(=O)CC13OC1CC(O)C(C)(C)C(CC(=O)OC)C12C,test,10
C=C1C2CCC3C4(C)CC(OC5OC(CO)C(OS(=O)(=O)O)C(OS(=O)(=O)O)C5OC(=O)CC(C)C)CC(C(=O)O)(C(=O)O)C4CCC3(C2)C1O,train,4
C=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C1OC(=O)C(C)=CC)C2OC(C)=O,train,4
C=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1O,train,2
C=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OC(=O)C(C)=CC,train,2
C=C1C2CCC3C4(C)CCCC(C)(C(=O)O)C4CCC3(C2)C1OC(C)=O,train,7
C=C1C2CCC3CC2(CC(O)C2(O)C1CC(OC1OC(CO)C(O)C(O)C1O)C2(C)C)CC3(C)O,train,10
C=C1C=C(C(=O)O)OC2Cc3c(O)cc(O)cc3OC12,test,2
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCCC5)c(O)c4c3C2=O)NC1=O,train,50
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(Nc5ccc(-c6ccccc6)cc5)c(O)c4c3C2=O)NC1=O,test,57
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(Nc5ccc(C)cc5)c(O)c4c3C2=O)NC1=O,train,45
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(Nc5ccccc5CC)c(O)c4c3C2=O)N=C1O,train,49
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(O)c(c(N5CCCC5)c(O)c4c3C2=O)NC1=O,train,64
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(O)c(c(Nc5ccc(C)cc5)c(O)c4c3C2=O)NC1=O,train,63
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)c4ccccc4Cl)c4c(O)c(c(Nc5ccc(C)cc5)c(O)c4c3C2=O)NC1=O,train,43
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(N(C)Cc5ccccc5)c(O)c4c3C2=O)NC1=O,train,64
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(N(CCCCCC)CCCCCC)c(O)c4c3C2=O)NC1=O,val,52
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCC(C(N)=O)(N6CCCCC6)CC5)c(O)c4c3C2=O)NC1=O,train,36
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCC(Cc6ccccc6)CC5)c(O)c4c3C2=O)NC1=O,train,65
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCCCC5)c(O)c4c3C2=O)NC1=O,test,47
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(C(=O)c6ccccc6)CC5)c(O)c4c3C2=O)NC1=O,train,66
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(C(=O)c6ccco6)CC5)c(O)c4c3C2=O)NC1=O,train,60
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(c6cc(C)nc7ccccc67)CC5)c(O)c4c3C2=O)NC1=O,val,59
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(c6ccc(OC)cc6)CC5)c(O)c4c3C2=O)NC1=O,val,71
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(c6ccc([N+](=O)[O-])cc6Cl)CC5)c(O)c4c3C2=O)NC1=O,train,51
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(c6ccccn6)CC5)c(O)c4c3C2=O)NC1=O,train,66
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(c6nc(-c7ccccc7)cs6)CC5)c(O)c4c3C2=O)NC1=O,train,74
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(c6ncccn6)CC5)c(O)c4c3C2=O)NC1=O,val,71
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(NCCCCCCCC)c(O)c4c3C2=O)N=C1O,train,44
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(Nc5ccc(Br)cc5)c(O)c4c3C2=O)NC1=O,train,54
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(Nc5ccc(F)cc5)c(O)c4c3C2=O)NC1=O,train,40
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(Nc5ccc(OC)c(OC)c5)c(O)c4c3C2=O)N=C1O,train,47
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(Nc5ccccc5CC)c(O)c4c3C2=O)N=C1O,train,36
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC1=O,train,1
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)C(C)(C)C)c4c(O)c(c(N(C)C)c(O)c4c3C2=O)NC1=O,val,42
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)C(C)(C)C)c4c(O)c(c(Nc5ccc(C)cc5)c(O)c4c3C2=O)NC1=O,train,61
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)C(C)(C)C)c4c(O)c(c(Nc5ccc(OC)cc5)c(O)c4c3C2=O)NC1=O,train,65
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)C(C)C)c4c(O)c(c(N5CCCC5)c(O)c4c3C2=O)NC1=O,train,62
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)C4CCCCC4)c4c(O)c(c(N(C)C)c(O)c4c3C2=O)NC1=O,train,70
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)C4CCCCC4)c4c(O)c(cc(O)c4c3C2=O)NC1=O,train,40
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(O)c(c(N(C)C)c(O)c4c3C2=O)NC1=O,test,59
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(O)c(c(N5CCCC5)c(O)c4c3C2=O)NC1=O,train,58
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)c4ccc(C)cc4)c4c(O)c(c(N5CCCCC5)c(O)c4c3C2=O)NC1=O,train,41
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)c4ccc(Cl)cc4)c4c(O)c(cc(O)c4c3C2=O)NC1=O,val,44
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)c4ccc(OCCCC)cc4)c4c(O)c(c(N5CCCCC5)c(O)c4c3C2=O)NC1=O,train,64
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)c4ccccc4)c4c(O)c(c(N(C)C)c(O)c4c3C2=O)NC1=O,train,56
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)c4ccccc4)c4c(O)c(c(N5CC(C)OC(C)C5)c(O)c4c3C2=O)NC1=O,val,37
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)c4ccccc4)c4c(O)c(c(N5CCCCC5)c(O)c4c3C2=O)NC1=O,train,63
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)c4ccccc4Cl)c4c(O)c(c(N5CCCC5)c(O)c4c3C2=O)NC1=O,train,43
C=C1C=CC=C(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(OC(=O)c4ccccc4Cl)c4c(O)c(cc(O)c4c3C2=O)NC1=O,train,49
C=C1C=CC=C(C)C2OC(C)(C)OC(C2C)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCC(C)CC5)c(O)c4c3C2=O)NC1=O,test,60
C=C1C=CC=C(C)C2OC(C)(C)OC(C2C)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCCC5)c(O)c4c3C2=O)NC1=O,train,44
C=C1C=CC=C(C)C2OC(C)(C)OC(C2C)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(N5CCN(C(=O)OCC)CC5)c(O)c4c3C2=O)NC1=O,train,59
C=C1C=CC=C(C)C2OC(C)(C)OC(C2C)C(C)C(OC(C)=O)C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(Nc5cccc(C)c5)c(O)c4c3C2=O)NC1=O,test,52
C=C1CC(=CC)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23,train,32
C=C1CC(=CC)C(=O)OC2CC[N+]3([O-])CC=C(COC(=O)C1(C)O)C23,train,8
C=C1CC(O)C(O)C(C)C(=O)CC2C1CC2(C)C,train,4
C=C1CC(O)C(O)C2(C)C1C(O)C1OC(=O)C3C(C)C(O)C(O)C2C13C,test,17
C=C1CC(O)CC2(C)CCC(C(C)(C)O)CC12,train,11
C=C1CC(O)CC2CCC3C4CCC(=O)C4(C)CCC3C12C,train,1
C=C1CC(OC(=O)C(=CCO)COC(=O)C(C)=CCO)C2C(=C)C(=O)OC2C2C(C)C(=O)CC12,val,27
C=C1CC(OC)(C(O)C(=O)NC2OCOC3C2OC(CC(O)CCCC=CC=CCCC(=O)N=C(CCCN=C(N)N)C(=O)O)C(C)(C)C3OC)OC(C)C1C,test,1
C=C1CC(OC)(C(O)C(=O)NC2OCOC3C2OC(CC(O)CCCC=CCCC(=O)N=C(CCCN=C(N)N)C(=O)O)C(C)(C)C3OC)OC(C)C1C,train,1
C=C1CC(OC)(C(O)C(=O)NC2OCOC3C2OC(CC(O)CO)C(C)(C)C3OC)OC(C)C1C,train,1
C=C1CC2(C(=O)O)CC1CCC2C1(C)CCCC2(C)C(=O)OC(O)C21,train,6
C=C1CC2(O)C3(C)CCC(=O)C(C)(C)C3C(=O)C(=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C,train,11
C=C1CC2(O)OC3(CC2=C(C)C)C(C)CCC13,val,15
C=C1CC2(O)OC3(CC2C(C)C)C(C)CCC13,val,5
C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,train,132
C=C1CC23CC1(O)CCC2C12CC(O)C(O)C(C)(C(=O)O1)C2C3C(=O)O,train,2
C=C1CC23CC1(O)CCC2C12CC=CC(C)(C(=O)O1)C2C3C(=O)O,train,2
C=C1CC23CC1(O)CCC2C12CCC(O)C(C)(C(=O)O1)C2C3C(=O)O,train,2
C=C1CC23CC1(O)CCC2C1=CC2OC(=O)C(C)(C2O)C1C3C(=O)O,train,5
C=C1CC23CC1C(O)CC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,train,8
C=C1CC23CC1CCC2C1(C)CCC(O)C(C)(C(=O)O)C1C3C(=O)O,train,5
C=C1CC23CC1CCC2C1(C)CCCC(C)(C(=O)O)C1C3C(=O)O,train,4
C=C1CC23CC1CCC2C1(C)CCCC2(C)C(=O)OC(C21)C3O,test,2
C=C1CC23CC1CCC2C1(C)CCCC2(CO)C(=O)OC(C21)C3O,train,3
C=C1CC23CC1CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,train,25
C=C1CC23CC1CCC2C12CC(O)C(O)C(C)(C(=O)O1)C2C3C(=O)O,train,2
C=C1CC23CC1CCC2C12CCC(O)C(C)(C(=O)O1)C2C3C(=O)O,train,10
C=C1CC23CC1CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O,train,2
C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)C(O)C1O)C2C3C(=O)O,train,8
C=C1CC23CC1CCC2C12OC(=O)C(C)(C(O)CC1O)C2C3C(=O)O,train,20
C=C1CC23CC1CCC2C12OC(=O)C(C)(CCC1O)C2C3C(=O)O,train,4
C=C1CC23CC1CCC2C1=CC2OC(=O)C(C)(C2O)C1C3C(=O)O,train,10
C=C1CC23CC4C5C6(C)CC(O)CC57C(C2C(O)C1C(O)C37)N4C6,train,45
C=C1CC23CC4C5C6(C)CC(OC(C)=O)CC57C2C(O)C1C(O)C3(O)C7N4C6,train,15
C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2=CCC1C3,train,1
C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1(O)C3,train,32
C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C3,train,8
C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C3,train,13
C=C1CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1C3,train,24
C=C1CC23CCC4C(C)(C(=O)OC)CCCC4(C)C2CCC1C3,train,13
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(O)C1O)C3,test,102
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)C3,train,2
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C3,train,190
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)C3,test,82
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(C)C(O)C(O)C1O)C3,train,7
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C3,train,42
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C1O)C3,val,24
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C3,val,2
C=C1CC23CCC4C(C)(C)C(=O)CCC4(C)C2C(O)C1CC3=O,train,18
C=C1CC23CCC4C(C)(C)CCCC4(C)C2CCC1C3,train,1
C=C1CC2C(C)(CCC(=O)O)C(C(C)(C)O)CCC2(C)C2(C(=O)OC)C(=O)C(C)(O)C(=O)C12C,val,10
C=C1CC2C(C)(CCC(=O)O)C(C(C)(C)O)CCC2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C,train,9
C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12,train,34
C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(=O)C(=O)C2(C)C2(C(=O)OC)C(=O)C(C)OC(=O)C12C,train,16
C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C,train,12
C=C1CC2C3(C)C(O)CC(=O)C(C)(C)C3C(OC(C)=O)C(OC(C)=O)C2(C)C2C(=O)OC(C)(C(=O)OC)C(=O)C12C,train,21
C=C1CC2C3(C)C(OC(C)=O)CC(=O)OC(C)(C)C3C(O)C(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C,train,5
C=C1CC2C3(C)C(OC(C)=O)CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C,val,7
C=C1CC2C3(C)C=CC(=O)C(C)(C)C3C(=O)C(=O)C2(C)C2(C(=O)OC)C(=O)C(C)OC(=O)C12C,train,11
C=C1CC2C3(C)C=CC(=O)OC(C)(C)C3CC(OC(C)=O)C2(C)C2C(=O)OC(C)C(=O)C12C,train,25
C=C1CC2C3=CC(C)=C4CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O,train,7
C=C1CC2OC(=O)C(=C)C2C(O)C=C(C)CCC1O,val,18
C=C1CC2OC(=O)C(=C)C2C(OC(=O)C(C)=CC)CC2(C)OC1=CC2=O,train,14
C=C1CC2OC2(C)CCC2C1CC2(C)C,train,15
C=C1CC=C(C)CCC2C1CC2(C)C,test,15
C=C1CC=CC(C)(C)C1CCC1(C)C(Br)CCC(=CI)C1Cc1cc(Br)ccc1O,train,1
C=C1CC=CC(C)(C)C1CCC1(C)C(Br)CCC(=CI)C1Cc1cc(C(=O)O)ccc1O,train,1
C=C1CC=CC(CO)C(=O)CC2C1CC2(C)C,train,10
C=C1CC=CC(CO)C(=O)CC2C1CC2(C)COC(C)=O,train,2
C=C1CCC(Br)C(C)(C)C1CCC1(C)C(Br)CCC(=CI)C1Cc1cc(Br)ccc1O,train,1
C=C1CCC(Br)C2(C)CCC(Br)C(C)(O)CCC(Br)C(C)(C)OC(=O)c3ccc(O)c(c3)CC12,val,1
C=C1CCC(C(C)C)=CC2C1CCC2(C)O,train,1
C=C1CCC(O)C2(C)CCC3C(C)C(=O)OC3C12O,train,4
C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,train,3
C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O,train,22
C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C,train,16
C=C1CCC(OC(C)=O)C2(C)CC3(O)OC(=O)C(C)=C3CC12,train,24
C=C1CCC(OC(C)=O)C2(C)CC3OC(=O)C(C)=C3CC12,train,10
C=C1CCC(c2cc(O)oc2O)C(=O)CCC2C1CC2(C)C,val,14
C=C1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1,test,6
C=C1CCC2(C(C)C)CC12,train,6
C=C1CCC2(C)C(O)CC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C,train,67
C=C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C,train,7
C=C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C2C1C,test,30
C=C1CCC2(O)C(=C)C(=O)OC2C2C(=C)CCC12,test,2
C=C1CCC2(OC1)OC1CC3C4C(=O)C(O)C5(O)C(O)C(O)C(O)C(O)C5(C)C4CCC3(C)C1C2C,train,3
C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C,train,98
C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C,train,7
C=C1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OCC(OC(=O)C(O)C(C)CC)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C,test,11
C=C1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(C)C(O)C(O)C6O)CC(OC6OC(C)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C,train,28
C=C1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)CC(O)C5(C)C4CCC3(C)C1C2C,train,6
C=C1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)CC(O)C5(C)C4CCC3(C)C1C2C,train,8
C=C1CCC2C(=CC(C)C(=O)C3(O)CC(C)C(O)C3C1O)C2(C)C,test,21
C=C1CCC2C(=CC(C)C(=O)C3(OC(C)=O)CC(C)C(OC(=O)c4ccccc4)C3C1OC(C)=O)C2(C)C,train,38
C=C1CCC2C(=CC(C)C(=O)C3(OC(C)=O)CC(C)C(OC(=O)c4cccnc4)C3C1OC(C)=O)C2(C)C,train,1
C=C1CCC2C(=CC(C)C(=O)C3(OC(C)=O)CC(C)C(OC(C)=O)C3C1OC(C)=O)C2(C)C,train,6
C=C1CCC2C(C)(C(=O)O)CC(O)CC2(C)C1CCC(C)=CC(=O)O,train,2
C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(C)=CC(=O)OC,train,4
C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(C)=CCO,train,13
C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(C)CC(=O)O,val,5
C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCC(C)CCO,train,12
C=C1CCC2C(C)(C(=O)O)CCCC2(C)C1CCc1ccoc1,train,107
C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCC(C)CC(=O)O,val,17
C=C1CCC2C(C)(C(=O)OC)CCCC2(C)C1CCC1=CCOC1=O,val,1
C=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCO,train,1
C=C1CCC2C(C)(C)C(O)CCC2(C)C1CCC(C)CCOC(=O)CCC(=O)O,train,12
C=C1CCC2C(C)(C)C(O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1,train,31
C=C1CCC2C(C)(C)C(OC(C)=O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1,train,6
C=C1CCC2C(C)(C)CC(=O)CC2(C)C1CCC(C)CCOC(C)=O,train,11
C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CC(=O)O,val,3
C=C1CCC2C(C)(C)CC(O)CC2(C)C1CCC(C)CCOC(=O)CCC(=O)O,train,13
C=C1CCC2C(C)(C)CCCC2(C)C1C=CC(CO)C(=O)C(=O)O,train,15
C=C1CCC2C(C)(C)CCCC2(C)C1CCC(=CC(=O)OC)COC(C)=O,train,9
C=C1CCC2C(C)(C)CCCC2(C)C1CCC(C)=CC(=O)O,train,2
C=C1CCC2C(C)(C)CCCC2(C)C1CCC(C)=CCO,train,1
C=C1CCC2C(C)(C)CCCC2(C)C1COC(C(=O)OC)C(CC(=O)O)C(=O)OC,train,1
C=C1CCC2C(C)(C=O)CCCC2(C)C1CCC(C)=CCO,train,3
C=C1CCC2C(C)(CCC(O)C2(C)CO)C1=CC=C(CC(=O)O)C(=O)O,test,4
C=C1CCC2C(C)(CCC(O)C2(C)CO)C1=CC=C1COC(=O)C1,train,48
C=C1CCC2C(C)(CCC3C2(C)CCC2C(C)(C)CCC(O)C23C)C1CN=C(N)N,train,1
C=C1CCC2C(C)(CCC=C(C)C)C(O)CCC2(C)C1Cc1c[nH]c2ccccc12,test,1
C=C1CCC2C(C)(CO)C(O)CCC2(C)C1C=CC1=CCOC1=O,val,23
C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC(=O)C1=CCOC1=O,test,6
C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC(O)C1=CCOC1=O,train,14
C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C(C(=O)O)C(O)CO,train,8
C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O,train,99
C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1OC(=O)C(=CCO)C(O)CC1C(=C)CCC2C(C)(CO)C(O)CCC12C,val,1
C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CCC1=CCOC1=O,train,29
C=C1CCC2C(C)(CO)C(OC3OC(CO)C(O)C(O)C3O)CCC2(C)C1CC=C1C(=O)OCC1O,train,5
C=C1CCC2C(C)(CO)CCCC2(C)C1CCC1=CCOC1=O,train,55
C=C1CCC2C(C)(CO)CCCC2(C)C1COC(C(=O)OC)C(CC(=O)O)C(=O)OCC1(C)CCCC2(C)C(COC(C(=O)OC)C(CC(=O)O)C(=O)OC(C)C)C(=C)CCC12,val,1
C=C1CCC2C(C)(CO)CCCC2(C)C1COC(C(=O)OC)C(CC(=O)O)C(=O)OCC1(C)CCCC2(C)C(COC(C(=O)OC)C(CC(=O)O)C(=O)OC)C(=C)CCC12,test,1
C=C1CCC2C(C)(CO)CCCC2(C)C1COC(C(=O)OC)C(CC(=O)O)C(=O)OCC1(C)CCCC2(C)C(COC(C(=O)OC)C(CC(=O)OC)C(=O)OC)C(=C)CCC12,train,1
C=C1CCC2C(C)(CO)CCCC2(C)C1COC(C(=O)OC)C(CC(=O)OC)C(=O)OCC1(C)CCCC2(C)C(COC(C(=O)OC)C(CC(=O)O)C(=O)OC)C(=C)CCC12,train,1
C=C1CCC2C(C)(CO)CCCC2(C)C1COC(C(=O)OC)C(CC(=O)OC)C(=O)OCC1(C)CCCC2(C)C(COC(C(=O)OC)C(CC(=O)OC)C(=O)OC)C(=C)CCC12,train,1
C=C1CCC2C(C)(COC(C)=O)CCCC2(C)C1CCC(C)CC(=O)O,val,6
C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC2(C)C1CC=C1C(=O)OCC1O,val,9
C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC2(C)C1CCC(C)=CCO,train,10
C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)C(O)CCC2(C)C1CCC(C)=CCOC1OC(CO)C(O)C(O)C1O,train,33
C=C1CCC2C(C)(COC3OC(CO)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O,train,68
C=C1CCC2C(C)(COC3OC(COC(=O)CC(=O)O)C(O)C(O)C3O)CCCC2(C)C1CCC1=CCOC1=O,train,25
C=C1CCC2C(C3C1CCC3(C)O)C2(C)C,train,55
C=C1CCC2C(CC2(C)C)C(=O)CCC1O,val,3
C=C1CCC2C(CN)C(C3(C)CCC(O)CC3CO)CCC12C,train,5
C=C1CCC2C(OC(=O)C2(O)COC(C)=O)C2C(=C)C(O)CC12,train,6
C=C1CCC2C3(C)CCCC2(C)C1COC(C(=O)OC)C(CC(=O)O)C(=O)OCC1(C)CCCC2(C)C(COC(C(=O)OC)C(CC(=O)O)C(=O)OC3)C(=C)CCC12,train,1
C=C1CCC2C3(C)CCCC2(C)C1COC(C(=O)OC)C(CC(=O)O)C(=O)OCC1(C)CCCC2(C)C(COC(C(=O)OC)C(CC(=O)OC)C(=O)OC3)C(=C)CCC12,test,1
C=C1CCC2CC1C2(C)C,train,4
C=C1CCC2OC2(C)CCC2C1CC2(C)C,train,50
C=C1CCC=C(C(=O)O)CC(O)C2C1CC2(C)C,train,1
C=C1CCC=C(C)CCC2C1CC2(C)C,train,11
C=C1CCCC(C)(C)C1CCC(C)=CCCC(C)=CCn1c[n+](C)c2ncnc(N)c21,test,1
C=C1CCCC2(C)C=C3OC(=O)C(C)=C3CC12,train,6
C=C1CCCC2(C)CC3(O)OC(=O)C(C)=C3CC12,train,59
C=C1CCCC2(C)CC3OC(=O)C(C)=C3CC12,train,6
C=C1CCCC2(C)CC3OC(=O)C(CNCCc4ccccc4OC)C3CC12,train,1
C=C1CCCC2(C)CCC(=C(CO)C(=O)OC)CC12,train,1
C=C1CCCC2(C)CCC(C(C)(C)OC3OC(C)C(O)C(O)C3OC(=O)C(C)=CC)CC12,train,7
C=C1CCCC2(C)CCC(O)(C(=C)C(=O)O)CC12,train,20
C=C1CCCC2(C)Cc3occ(C)c3CC12,train,6
C=C1CCCC2=NCC(C)C(C)CC23CCC(C2C=C(C)C(=O)O2)=C(C)C3C=C(C)C(O)CC2CCC3(CCC4(OC(CCC4(C)O)C1)O3)O2,train,1
C=C1CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(=N)C=C(NCC(C)C)C1=O,train,1
C=C1CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(=NCC(C)C)C=C(NCC(C)C)C1=O,train,1
C=C1CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(=NCC(C)CC)C=C(NCCC(C)C)C1=O,train,1
C=C1CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(=NCCC(C)C)C=C(NCCC(C)C)C1=O,train,1
C=C1CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(=O)C=C(NCCC(=O)O)C1=O,train,1
C=C1CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(=O)C=C(NCCC(C)C)C1=O,train,1
C=C1CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O,val,2
C=C1CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(=O)C=C(OC)C1=O,train,4
C=C1CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(=O)C=C(OCC)C1=O,val,1
C=C1CCN(C(C)C(O)(Cn2cncn2)c2ccc(F)cc2F)CC1,train,5
C=C1CCOC1=O,train,1
C=C1CCOC2(C(O)C(C)(O)COC(=O)c3ccccc3)NC(=O)C1(O)NC2=O,val,6
C=C1CN(Cc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)c2ccccc21,train,1
C=C1COC(=O)C12CC1(C)C(C)CCC(OC(=O)C(C)=CC)C1C2OC(C)=O,train,2
C=C1COC(=O)C12CC1(C)C(C)CCC(OC(=O)C=CSC)C1C2OC(=O)C(C)=CC,train,4
C=C1COC(=O)C12CC1(C)C(C)CCC(OC(=O)C=CSC)C1C2OC(C)=O,val,3
C=C1COC(c2c(OC)ccc3ccc(=O)oc23)C1OC(=O)CC(C)C,val,9
C=C1COc2c1c(O)c(O)c1c2ccc2c(C)cccc21,test,6
C=C1COc2c1c(O)c(O)c1c3c(ccc21)C(C)(C)CCC3,train,20
C=C1Cc2c(Cl)cc3[nH]c4c5c3c2C2(O)C1CC2C(C)(C)OC5C1CCC2(O)C35OC3C3OC(C)(C)C3OC5CCC2(C)C41C,train,5
C=C1OC(=O)C2=C1OC1C(O)C3(O)CCCCC3C(C)(C2=O)C1C,train,1
C=C1OC(CO)(n2cnc3c(N)ncnc32)C(O)C1O,val,4
C=C1OC2CC(C(=O)O)C=CC2NC1=O,train,2
C=C1c2[nH]c3ccccc3c2CC2N3CCC12C(=CC)C3,test,1
C=C1c2[nH]c3ccccc3c2CN2CCC1C(=CC)C2,train,3
C=C1c2c(Cl)ccc(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12,train,9
C=C1c2cccc(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12,train,15
C=CC(=C)CCC1(C)C(C)C(O)C(O)C23C(=CC(OC(=O)C(C)CC)CC12)C(OC(C)=O)OC3OC(C)=O,train,5
C=CC(=C)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,val,61
C=CC(=O)N(C)CCOc1c(N)ncnc1-c1cc(F)cc(NC(=O)c2ccc(C3CC3)cc2F)c1C,test,9
C=CC(=O)N(c1cccc(F)c1)C1CCN(CCc2ccccc2)CC1,train,1
C=CC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,train,1
C=CC(=O)N1CC(COc2nc(Nc3cnn(C)c3)nc3[nH]cc(Cl)c23)C(OC)C1,train,5
C=CC(=O)N1CC(Nc2ncnc3[nH]ccc23)CCC1C,val,5
C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,train,12
C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)CC1,train,14
C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(C(N)=O)nc2CC)C1,train,6
C=CC(=O)N1CCC(c2ccc(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)n2)CC1,train,4
C=CC(=O)N1CCC(n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1,train,5
C=CC(=O)N1CCCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nccc32)C1,train,5
C=CC(=O)N1CCCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,train,11
C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1,train,15
C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,train,7
C=CC(=O)N1CCCC(n2nc(-c3cccc(C(=O)Nc4ccc(C(C)C)c(C)c4)c3)c3c(N)ncnc32)C1,train,13
C=CC(=O)N1CCCC(n2nc(C(=O)Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)C1,train,12
C=CC(=O)N1CCN(C(=O)CNc2cc(I)c(Cl)cc2O)CC1,train,12
C=CC(=O)N1CCN(CCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)CC1,train,4
C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C(C)C1,train,9
C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1CC#N,train,2
C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1,val,21
C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)C=C)C1,test,3
C=CC(=O)NC(C)(C)CC(C)=O,train,11
C=CC(=O)NC(C)(C)CS(=O)(=O)O,test,19
C=CC(=O)NC1C=C(C)c2c(-c3cnc4ccccc4c3)c3c(N)ncnc3n2C1,train,5
C=CC(=O)NC1CCOCC1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1,train,6
C=CC(=O)NCCCCCN,val,2
C=CC(=O)NCCCCCNC(=O)C=C,train,2
C=CC(=O)NCCCCN,train,1
C=CC(=O)NCCCCN=C(N)N,test,2
C=CC(=O)NCCCCNC(=O)C=C,train,2
C=CC(=O)NCCc1c[nH]c2ccc(O)cc12,train,3
C=CC(=O)NCCc1c[nH]c2ccccc12,train,4
C=CC(=O)NCCc1c[nH]cn1,train,2
C=CC(=O)NCCc1ccc(O)c(O)c1,train,1
C=CC(=O)NCCc1ccc(O)cc1,train,2
C=CC(=O)NCCc1ccccc1,test,2
C=CC(=O)NCNC(=O)C=C,train,2
C=CC(=O)NCOCC(C)C,train,4
C=CC(=O)NCOCCCC,train,7
C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(NS(C)(=O)=O)cc5)cc4c32)ccc1C,train,11
C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(OC)ncc2C)ncc1C(F)(F)F,train,10
C=CC(=O)Nc1cc(NC(=O)c2cnn(-c3ccccc3F)c2)ccc1F,train,10
C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C,train,11
C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,val,1
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,train,4
C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,train,5
C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,train,2
C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC,train,6
C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C4CC4)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,train,3
C=CC(=O)Nc1cc(Nc2nccc(-n3cc(CN(C)C)c(-c4ccccc4)n3)n2)c(OC)cc1N1CCOCC1,train,7
C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1C#CC(C)(C)N1CCN(C)CC1,train,21
C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,train,16
C=CC(=O)Nc1cc2c(Nc3ccc(OCc4ccccn4)c(Cl)c3)ncnc2cc1OCCN1CCOCC1,train,6
C=CC(=O)Nc1ccc(C(=O)Nc2[nH]nc3c2CN(C(=O)NC(CN(C)C)c2ccccc2)C3(C)C)cc1,train,20
C=CC(=O)Nc1ccc(CN(C(=O)Nc2c(Cl)c(OC)cc(OC)c2Cl)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc1,train,8
C=CC(=O)Nc1ccc(CN2C(=O)N(c3cc(OC)cc(OC)c3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1,val,8
C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc6cc[nH]c(=O)c6cc5-c5ccccc5)cc4)CC3)c2c1,train,11
C=CC(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,train,12
C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,test,12
C=CC(=O)Nc1cccc(-c2c[nH]cc2CN(C)CCN)c1,val,5
C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc23)c1,train,11
C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1,train,9
C=CC(=O)Nc1cccc(C)c1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1,train,10
C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,train,8
C=CC(=O)Nc1cccc(Nc2cc(N3CCCCC3CCO)nc3c(CC)cnn23)c1,train,10
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C(F)(F)F)c1,train,18
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NC4CN(CCF)C4)cc3OC)ncc2C(F)(F)F)c1,train,24
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCOC)cc3)ncc2F)c1,val,16
C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(Oc4ccnc(C(=O)NC)c4)cc3)ncc2F)c1,train,13
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(F)c3)nc3[nH]ccc23)c1,train,13
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccoc23)c1,train,7
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3ccsc23)c1,train,6
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2Cl)c1,train,15
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,train,4
C=CC(=O)OC(CC)OC(CC)OC(=O)C=C,train,3
C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C,train,2
C=CC(=O)OCC(CC)CCCC,train,2
C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C,test,1
C=CC(=O)OCC(O)COc1ccccc1,train,11
C=CC(=O)OCC1CC2CC1C1CCC(COC(=O)C=C)C21,train,3
C=CC(=O)OCCCCCCCC,train,1
C=CC(=O)OCCCCCCCCCCCC,train,4
C=CC(=O)OCCCCCCCCCOC(=O)C=C,train,3
C=CC(=O)OCCCCCCOC(=O)C=C,test,5
C=CC(=O)OCCCOCC(C)(C)COCCCOC(=O)C=C,val,5
C=CC(=O)OCCCOCC(COCCCOC(=O)C=C)OCCCOC(=O)C=C,train,3
C=CC(=O)OCCN(CC)CC,train,3
C=CC(=O)OCCOC(=O)NCC1CC2CC1C1C(CNC(=O)OCCOC(=O)C=C)CCC21,train,2
C=CC(=O)OCCOCCOCCOC(=O)C=C,train,4
C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O,val,3
C=CC(C)(C)C(=O)C(C)CCCC(C)=CCc1cc(O)c(OC)c(Br)c1CCN(C)C,train,1
C=CC(C)(C)C1(CC2NC(=O)C3CCCN3C2=O)C(=O)N=c2c1ccc1c2=CCC(C)(C)O1,train,1
C=CC(C)(C)C1(CC2NC(=O)C3CCCN3C2=O)C(=O)N=c2cc3c(cc21)=CCC(C)(C)O3,train,14
C=CC(C)(C)C1(Cc2[nH]c(=O)c(Cc3c[nH]cn3)nc2O)C(=O)N(O)c2ccccc21,train,4
C=CC(C)(C)C12C=C(OC)C(=O)N3C(=Cc4c[nH]cn4)C(=O)NC31N(OC)c1ccccc12,train,5
C=CC(C)(C)C12C=C(OC)C(=O)N3C(C(C)C)C(=O)NC31N(OC)c1ccccc12,train,7
C=CC(C)(C)C12CC(=O)C(=O)N3C(=Cc4c[nH]cn4)C(=O)NC31N(O)c1ccccc12,train,5
C=CC(C)(C)C12CC(=O)C(=O)N3C(=Cc4c[nH]cn4)C(=O)NC31N(OC)c1ccccc12,train,17
C=CC(C)(C)C12CC(O)C(=O)N3C(=Cc4c[nH]cn4)C(=O)NC31N(OC)c1ccccc12,train,15
C=CC(C)(C)C12CC3C(=O)N4C(CC5(C(C)(C)C=C)c6ccccc6NC45)C(=O)N3C1Nc1ccccc12,train,7
C=CC(C)(C)C12CC3C(=O)NC(CC(C)C)C(=O)N3C1N(C(C)=O)c1ccccc12,train,8
C=CC(C)(C)C12CC3C(=O)NC(Cc4c[nH]cn4)C(=O)N3C1Nc1ccccc12,train,16
C=CC(C)(C)C12Cc3c(O)nc(Cc4c[nH]cn4)c(=O)n3C1=[N+]([O-])c1ccccc12,train,5
C=CC(C)(C)C12Cc3c(O)nc(Cc4c[nH]cn4)c(=O)n3C1N(O)c1ccccc12,train,5
C=CC(C)(C)C12Cc3c(O)nc(Cc4c[nH]cn4)c(=O)n3C1Nc1ccccc12,train,38
C=CC(C)(C)C12Cc3c(O)nc(Cc4cn(C(C)(C)CC(C)=O)cn4)c(=O)n3C1Nc1ccccc12,train,3
C=CC(C)(C)C12Nc3c(ccc4c3C=CC(C)(C)O4)C1(O)CC1C(=O)N3CCCC3(O)C(=O)N12,train,1
C=CC(C)(C)C12Nc3c(ccc4c3OC(C)(C)C=C4)C1(O)CC1C(=O)N3CCCC3C(=O)N12,train,7
C=CC(C)(C)C1=Cc2c(c(CC=C(C)C)c3occ(-c4ccc(O)c(O)c4)c(=O)c3c2O)OC1(C)C,train,12
C=CC(C)(C)N1C(=O)C(O)(Cc2nc(O)c3n(c2=O)C=CC(C)(C)c2[nH]c4ccccc4c2C3)c2ccccc21,train,1
C=CC(C)(C)N1c2ccccc2C2(O)CC3C(=O)N4C=CC(C)(C)c5[nH]c6ccccc6c5C=C4C(=O)N3C12,train,1
C=CC(C)(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O,train,10
C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cc(CC=C(C)C)cc2c1CC1NC(=O)C(C)NC1=O,val,1
C=CC(C)(C)c1[nH]c2c3c(ccc2c1CC1NC(=O)C2CCCN2C1=O)OC(C)(C)C=C3,train,1
C=CC(C)(C)c1[nH]c2cc(Br)ccc2c1CCNC,val,5
C=CC(C)(C)c1[nH]c2cc(O)ccc2c1CC1NC(=O)C2CCCN2C1=O,train,1
C=CC(C)(C)c1[nH]c2cc3c(cc2c1CC1NC(=O)C2CCCN2C1=O)C=CC(C)(C)O3,train,9
C=CC(C)(C)c1[nH]c2cc3c(cc2c1Cc1nc(O)c2n(c1=O)CCC2)C=CC(C)(C)O3,train,7
C=CC(C)(C)c1[nH]c2cccc3c2c1CC1C3C(OC(C)=O)C(C)CN1C,train,10
C=CC(C)(C)c1[nH]c2ccccc2c1CC1NC(=O)C(C)NC1=O,test,6
C=CC(C)(C)c1[nH]c2ccccc2c1CC1NC(=O)C(Cc2c(C(C)(C)C=C)[nH]c3ccccc23)NC1=O,train,1
C=CC(C)(C)c1[nH]c2ccccc2c1CC1NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O,train,15
C=CC(C)(C)c1[nH]c2ccccc2c1CC1NC(=O)C(Cc2cn(C(C)(C)C=C)c3ccccc23)NC1=O,test,1
C=CC(C)(C)c1[nH]c2ccccc2c1CC1NC(=O)C2CC3(O)c4ccccc4N(C(C)(C)C=C)C3N2C1=O,train,1
C=CC(C)(C)c1[nH]c2ccccc2c1CC1NC(=O)C2CCCN2C1=O,train,11
C=CC(C)(C)c1[nH]c2ccccc2c1Cc1[nH]c(=O)c(C)nc1O,train,8
C=CC(C)(C)c1[nH]cnc1Cc1[nH]c(=O)c(C(C)C)nc1O,train,11
C=CC(C)(C)c1[nH]cnc1Cc1nc(O)c2n(c1=O)C1Nc3ccccc3C1(C(C)(C)C=C)C2,test,2
C=CC(C)(C)c1c(O)c(CC=C(C)C)c(O)c2c(=O)c3c(O)ccc(O)c3oc12,train,1
C=CC(C)(C)c1c(O)c(CC=C(C)C)c2oc3cc(O)c(O)cc3c(=O)c2c1O,train,1
C=CC(C)(C)c1c(OC)oc2cccc(C)c2c1=O,train,22
C=CC(C)(C)c1c2c(c(O)c3c(=O)c4ccc(O)c(O)c4oc13)C=CC(C)(C)O2,train,3
C=CC(C)(C)c1c2c(c(O)c3ccc(=O)oc13)C=CC(C)(C)O2,train,31
C=CC(C)(C)c1c2ccoc2c(OC)c2oc(=O)ccc12,train,17
C=CC(C)(C)c1c2occc2c(OC)c2ccc(=O)oc12,train,28
C=CC(C)(C)c1cc(C2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)c(OC)cc1O,train,13
C=CC(C)(C)c1cc(C2COc3cc4c(c(O)c3C2=O)C=CC(C)(C)O4)c(OC)cc1O,train,11
C=CC(C)(C)c1cc(C=CC(=O)c2ccc(O)cc2)c(OC)cc1O,test,80
C=CC(C)(C)c1cc(C=CC(=O)c2ccc(OC)cc2)c(O)cc1O,train,13
C=CC(C)(C)c1cc(O)c2oc3c(=CCC(C)C)c(=O)c(O)c(CC=C(C)C)c3c(O)c2c1=O,train,1
C=CC(C)(C)c1cc(O)c2oc3c(=CCC(C)C)c(=O)c(O)c(CCC(C)(C)O)c3c(O)c2c1=O,train,1
C=CC(C)(C)c1cc(O)c2oc3c(ccc4cc(C(C)(C)OC)oc43)c(=O)c2c1O,train,1
C=CC(C)(C)c1cc2c(=O)c3cc(O)c(O)cc3oc2c(C=CC(C)C)c1OC,train,1
C=CC(C)(C)c1cc2c(O)c3c(c(C(C)(C)C=C)c2oc1=O)OC(C)(C)C=C3,train,9
C=CC(C)(C)c1cc2cc(CC(O)C(C)(C)O)c(OC)cc2oc1=O,train,7
C=CC(C)(C)c1cc2cc(CC3OC3(C)C)c(OC)cc2oc1=O,train,1
C=CC(C)(C)c1cc2cc(CC=C(C)C)c(O)cc2oc1=O,train,7
C=CC(C)(C)c1cc2cc(OC)c(OC)cc2oc1=O,test,6
C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C(C)(C)O)C3,train,19
C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C(C)(C)OC(C)=O)C3,train,24
C=CC(C)(C)c1cc2cc3ccoc3cc2oc1=O,train,18
C=CC(C)(C)c1cc2ccc(OC)c(O)c2oc1=O,val,4
C=CC(C)(C=Cc1ccc(O)cc1)CCC=C(C)C,train,28
C=CC(C)(CC1CC(C)C(=O)O1)c1c(O)c2c(C)cccc2oc1=O,train,6
C=CC(C)(CCC1(C)C(C)CC(OC2OC(C)C(OC3OC(COC(C)=O)C(O)C(O)C3O)C(O)C2O)C2(C)C(C)=CCCC12)OC1OC(C)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O,train,33
C=CC(C)(CCC=C(C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,train,19
C=CC(C)(CCC=C(C)C(=O)OC)OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,train,12
C=CC(C)(CCC=C(C)C)OC1OC(CO)C(O)C(O)C1O,val,1
C=CC(C)(CCC=C(C)C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O,train,14
C=CC(C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)CC(CO)NC(=O)C(C(C)C)N2C,train,1
C=CC(C)(CCC=C(C)C)c1ccc2c3c(c[nH]c13)CC(COC)NC(=O)C(C(C)C)N2C,val,1
C=CC(C)(CCC=C(C)CCC=C(C)CC(O)C=C(C)C(=O)O)OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,train,20
C=CC(C)(CCC=C(C)CCC=C(C)CCC=C(C)COC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O,train,2
C=CC(C)(CCC=C(C)CCC=C(C)CCC=C(C)COC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O,train,2
C=CC(C)(CCC=C(C)CCC=C(C)CCC=C(C)COC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O)OC1OC(COC(=O)CC(=O)O)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O,train,2
C=CC(C)(CCC=C(C)CCC=C(C)CCC=C(C)COC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O)OC1OC(CO)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O,train,1
C=CC(C)(O)C1CC2C3(C)CCCC(C)(C)C3C(O)C(O)C2(C)O1,train,19
C=CC(C)(O)CC(O)C=C(C)CC(O)C=C(C)CCC=C(C)C,train,3
C=CC(C)(O)CCC1(C)C2=C(C(OC(C)=O)C(OC(C)=O)C1C)C(C)(C)CCC2,train,9
C=CC(C)(O)CCC1=C(C)CC(=O)C2C(C)(C)CCCC12C,train,14
C=CC(C)(O)CCC1C(=C)CCC2C(C)(C(=O)O)CCCC12C,train,13
C=CC(C)(O)CCC1C(=C)CCC2C(C)(CO)CCCC12C,train,1
C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,train,63
C=CC(C)(O)CCC=C(C)C,val,12
C=CC(C)(O)CCC=C(C)C(=O)OC1C(CO)OC(OC(C)(C=C)CCC=C(C)C(=O)O)C(O)C1OC(=O)C(C)=CCCC(C)(O)C=C,val,16
C=CC(C)(O)CCC=C(C)C(=O)OC1C(CO)OC(OC(C)(C=C)CCC=C(C)C(=O)OC2OC(CO)C(O)C(O)C2O)C(O)C1OC(=O)C(C)=CCCC(C)(O)C=C,train,29
C=CC(C)(O)CCC=C(C)C(=O)OC1C2OC2(C)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O,train,30
C=CC(C)(O)CCC=C(C)C1CC=C(C)C(=O)O1,train,8
C=CC(C)(O)CCC=C(C)CCC(O)C(C)(C)O,train,14
C=CC(C)(O)CCC=C(C)CCC=C(C)C,train,1
C=CC(C)(O)CCC=C(C)CCC=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,15
C=CC(C)(O)CCC=C(C)COC(=O)C(C)C1CCC(C)(C=C)O1,train,17
C=CC(C)(O)CCC=C(C)COC1OC(CO)C(O)C(O)C1O,train,19
C=CC(C)(O)COC1OC(CO)C(O)C(O)C1O,train,5
C=CC(C)=CCC1C(=C)CCC2C(C)(C(=O)O)CCCC12C,train,15
C=CC(C=C(C)COC1OC(CO)C(O)C(O)C1O)C(=C)C,train,17
C=CC(C=Cc1ccc(O)cc1)c1ccc(O)cc1,train,7
C=CC(CCCCC)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O,train,11
C=CC(CCCCC)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O,train,14
C=CC(CO)C(CCO)CCOC1OC(CO)C(O)C(O)C1O,train,11
C=CC(CO)C1CCN2CCc3c([nH]c4ccccc34)C2C1,train,5
C=CC(COC(C)=O)OC(C)=O,train,1
C=CC(N)=O,train,4
C=CC(N)CCC(=O)O,train,17
C=CC(O)C#CC#CC(O)C=CCCCCCCC,val,15
C=CC(O)C#CC#CC=CC(CCCCCCC)OO,val,2
C=CC(O)C#CC#CCC=CCCCCCCC,train,44
C=CC(O)C(O)C1=C(C=CCCC)COC1=O,train,1
C=CC(O)CC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,train,14
C=CC(OC(C)=O)c1ccc(OC(=O)C(C)C)c(OC)c1,train,22
C=CC1(C)C=C2C(=O)CC3C(C)(C)CCCC3(C(=O)O)C2(O)CC1,train,7
C=CC1(C)C=C2C(=O)OC(=O)C3=C(CCCC3(C)C)C2(O)CC1,train,14
C=CC1(C)C=C2C(O)CC3C(C)(C(=O)O)CCCC3(C)C2CC1,train,2
C=CC1(C)C=C2CCC3C(C)(C(=O)O)CCCC3(C)C2CC1,train,16
C=CC1(C)C=C2CCC3C(C)(C)C(OC4OC(CO)C(O)C4O)CCC3(C)C2CC1OC1OC(C)C(O)C(O)C1O,train,15
C=CC1(C)CC(=O)C(C(CO)COC(C)=O)C12C(=O)Oc1cccc(C)c1C2=O,test,21
C=CC1(C)CC(=O)C2(O)C(C)(O1)C(O)C(OC(C)=O)C1C(C)(C)CCC(O)C12C,val,26
C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C,train,317
C=CC1(C)CC(C)=NC1C(=O)c1c[nH]c2ccccc12,train,1
C=CC1(C)CC(C=C(C)C)NC1C(=O)c1c[nH]c2ccccc12,val,1
C=CC1(C)CC(C=C(C)C)Oc2c1c(=O)oc1cccc(C)c21,train,5
C=CC1(C)CC(O)C(C(=C)C(=O)OC)C(O)C1C(=C)CO,train,29
C=CC1(C)CC(O)C2(CCC3C(C)(C(=O)O)CCCC3(C)C2=O)C1,train,25
C=CC1(C)CC(O)C2C(=C)C(=O)OC2C1C(=C)CO,train,1
C=CC1(C)CC(O)C2C(C)C(=O)OC2C1C(C)=COC1OC(CO)C(O)C(O)C1O,test,13
C=CC1(C)CC(OC(=O)C(=C)C(O)CO)C(C(=C)C(=O)O)C(O)C1C(=C)CO,train,7
C=CC1(C)CC(OC(=O)C(=C)C(O)CO)C(C(=C)C(=O)OC)C(O)C1C(=C)CO,train,9
C=CC1(C)CC(OC(=O)C(=C)C(O)COC(C)=O)C(C(=C)C(=O)OC)C(O)C1C(=C)CO,train,42
C=CC1(C)CC(OC(=O)C(=CCOC(C)=O)CO)C(C(=C)C(=O)OC)C(O)C1C(=C)CO,train,15
C=CC1(C)CC(OC(=O)C(C)=CCOC(C)=O)C(C(=C)C(=O)O)C(O)C1C(=C)CO,train,7
C=CC1(C)CC(OC(=O)C(C)=CCOC(C)=O)C(C(=C)C(=O)OC)C(O)C1C(=C)CO,test,3
C=CC1(C)CC(OC(=O)CO)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,train,1
C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,train,13
C=CC1(C)CC(OC(=O)CSC2CC3CCC(C2)N3C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,val,10
C=CC1(C)CC(OC(=O)CSC2CCC(N)CC2O)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,train,9
C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,train,30
C=CC1(C)CC2=C(CC1=O)C1(C)CCCC(C)(C(=O)O)C1CC2,train,19
C=CC1(C)CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1OC(C)=O,val,12
C=CC1(C)CC=C2C(CCC3C(C)(C(=O)O)CCCC23C)C1,train,12
C=CC1(C)CCC2=C(C(OC(C)=O)CC3C(C)(C(=O)OC)CCC(OC(C)=O)C23C)C1OC(C)=O,val,25
C=CC1(C)CCC2C(=CCC3C(C)(C(=O)O)CCCC23C)C1,train,5
C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,train,6
C=CC12C=CCN3CCC4(c5ccccc5NC(=O)C4C1)C32,test,2
C=CC12CN(C)C3C4COC(CC41)C1(C(=O)N(OC)c4ccccc41)C32,train,3
C=CC12CN(C)C3C4COC(CC41)C1(C(=O)Nc4ccccc41)C32,val,91
C=CC12CN(C)C3CC14C(=Nc1ccccc14)C1CC2C3CO1,test,47
C=CC12COC(=O)C(=C)C1C(O)C(C(=C)C(=O)OC)C(O)C2,train,22
C=CC12COC(=O)C(=C)C1C(O)C(C(=C)C(=O)OC)C(OC(=O)C(=C)CO)C2,train,25
C=CC1=C(C(=O)O)N2C(=O)C(=NC(=O)C(NOCC(=O)O)c3csc(N)n3)C2SC1,train,13
C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1,test,18
C=CC1=C(C)C(=Cc2[nH]c(Cc3[nH]c(C=c4[nH]c(O)c(C)c4=CC)c(C)c3C=CC(=O)O)c(CCC(=O)O)c2C)NC1=O,test,25
C=CC1=C(C)C(Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C)C4=CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O,train,130
C=CC1=C(C)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5C=C)c(C)c4CCC(=O)O)c(CCC(=O)O)c3C,train,5
C=CC1=CC2C3OC4(CC5CCCC6(CCC7(OC(CCC7(C)O)CC(=C)CCCC7=NCC(C)C(C)CC72CC1)O6)O5)CC(C)C(O)C3O4,train,1
C=CC1=CC2C3OC4(CCC(O4)C(C)CC(=O)C3O)CC(O)C3=NCCC32CC1,train,1
C=CC1=CN=CC(C(=O)OC)C1Cc1nccc2c1[nH]c1ccccc12,test,1
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC(=O)C2C(=O)N3CCc4c([nH]c5ccccc45)C3=CC21,train,2
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC2OC34CCNC5CC1C2(C(=O)OC)C53Nc1ccccc14,train,1
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC2OC3CNC4CC1C2(C(=O)OC)C41Nc2ccccc2C31,train,4
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CC(=O)O,train,7
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CC1NCCc2c1[nH]c1ccccc21,test,2
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)C=Cc1ccc(O)c(O)c1,train,14
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CCOC(=O)c1cc(O)c(O)c(O)c1,train,17
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1Cc1nccc2c1[nH]c1ccc(O)cc12,test,1
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1Cc1nccc2c1[nH]c1ccccc12,train,23
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1C(=O)c1nccc2c1[nH]c1ccccc12,train,1
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)O,train,135
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OC,train,2
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=CC,train,13
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(OC)OC,train,1
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1=[N+](C)CCc2c1[nH]c1ccccc21,train,1
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1CC(=O)CC(CCc2ccc(O)cc2)O1,val,40
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21,train,28
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1NCCc2c1[nH]c1ccccc21,val,2
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1c2[nH]c3ccccc3c2CC(=O)N1C,train,1
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1c2[nH]c3ccccc3c2CCN1C,train,1
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1c2[nH]c3ccccc3c2CC[N+]1(C)O,train,2
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC1c2cc(O)c(O)cc2CCN1C(C)=O,train,126
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC=C(C=O)C1C(C(=O)OC)=COC(OC2OC(CO)C(O)C(O)C2O)C1C=C,val,35
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC=O,train,21
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CCO,train,11
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CCOC(=O)c1cc(O)c(O)c(O)c1,train,97
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1Cc1c2[nH]c3ccccc3c2cc[n+]1C,train,1
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1Cc1nccc2c1[nH]c1ccccc12,train,15
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC2CC3C(C(=O)OC)=COC(OC4OC(CO)C(O)C(O)C4O)C3C2C)C1CCO,train,38
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N(CCC3(O)C(=O)Nc4ccccc43)C(O)CC21,train,2
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3C(C(=O)O)Cc4c([nH]c5ccccc45)C3CC21,train,16
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3CCC(=O)c4ccccc4NC(=O)C3CC21,test,1
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC21,train,61
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3Cc4c([nH]c5ccccc5c4=O)C3CC21,train,14
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)N3Cc4cc5ccccc5nc4C3CC21,train,2
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)OC(OC)CC21,val,1
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)OCCC21,train,32
C=CC1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)OCCC21O,train,107
C=CC1C(OC2OC(CO)C(O)C(O)C2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCCC21,train,83
C=CC1C(OC2OC(CO)C(O)C(O)C2OC(=O)c2c(O)cc(O)cc2-c2cccc(O)c2)OC=C2C(=O)OCCC21O,train,13
C=CC1C(OC2OC(CO)C(O)C(OC(=O)C=Cc3ccc(O)c(OC)c3)C2O)OC=C2C(=O)OCCC21O,train,10
C=CC1C(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)OC=C2C(=O)OCCC21,train,31
C=CC1C2=CCOC(=O)C2=COC1OC1OC(CO)C(O)C(O)C1O,train,99
C=CC1C2=CCOC(=O)C2=COC1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,69
C=CC1C2Cc3nccc4c5ccccc5n(c34)C1N=CC2C(=O)OC,train,1
C=CC1CC1(NC(=O)C1CC(Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,train,7
C=CC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1,train,44
C=CC1CN2CCC1CC2C(=O)c1ccnc2ccc(OC)cc12,test,1
C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,train,423
C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12,train,301
C=CC1CN2CCC1CC2c1[nH]c2ccccc2c1CCO,train,10
C=CC1CN2CCC3(C(=O)Nc4c3ccc(O)c4C3CCCN3C)C2CC1CC1c2[nH]c3ccccc3c2CCN1C,train,1
C=CC1CN2CCC3(C(=O)Nc4cc(O)ccc43)C2CC1CC1c2[nH]c3ccccc3c2CCN1C,train,3
C=CC1CN2CCC3(C(=O)Nc4ccccc43)C2CC1C(=COC)C(=O)OC,train,81
C=CC1CN2CCC3c4ccccc4NC3C2CC1C(=COC)C(=O)OC,train,1
C=CC1CN2CCc3c([nH]c4ccccc34)C2CC1C(=COC)C(=O)OC,val,68
C=CC1CN2CCc3c([nH]c4ccccc34)C2CC1CCO,train,4
C=CC1CNC(=S)O1,train,6
C=CC1CNCCC1CCC(=O)c1ccnc2ccc(OC)cc12,test,5
C=CC1CSC(c2ccccc2)N1C(=O)OC(C)(C)C,val,2
C=CC1C[N+]2(Cc3ccccc3)CCC1CC2C(O)c1ccnc2ccc(OC)cc12,train,2
C=CC1c2cc3n(c(=O)c2C2OC1OC1OC(CO)C(O)C(O)C1O2)CCc1c-3[nH]c2ccccc12,train,1
C=CCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,train,63
C=CCC(C)C(=O)O,train,1
C=CCC(CC=C)(C(=O)OCC)C(=O)OCC,train,2
C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O,train,3
C=CCC1(C(C)C)C(=O)NC(=O)NC1=O,val,3
C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O,train,6
C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O,val,1
C=CCC1(O)CCC2C3=C(C=CC21C)C1=C(CC3)CC(=O)CC1,test,6
C=CCC12C=C(OC)C(=O)C(OC)=C1OC(c1ccc3c(c1)OCO3)C2C,train,1
C=CCC12CC(OC)C(=O)C(OC)=C1OC(c1cc(OC)c3c(c1)OCO3)C2C,train,25
C=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,train,26
C=CCC1=CC(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC,train,39
C=CCC1=CC(OC)(C(C)Cc2ccc3c(c2)OCO3)C(OC)=CC1=O,train,20
C=CCC1=CC2(OC)C(C)C(c3ccc(O)c(OC)c3)OC2(OC)CC1=O,train,1
C=CCC1=CC2(OC)C(C)C(c3ccc4c(c3)OCO4)OC2(OC)CC1=O,train,6
C=CCC1Cc2c(Br)cc(Br)c(Br)c2C(CC=C)N1,train,2
C=CCC1NCC2CC1CN1C(=O)CCCC21,train,14
C=CCC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)NC(=O)C2CCCN2C1=O,train,1
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)C2C(C)CCN2C1=O,train,1
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)C2CCCCN2C1=O,train,1
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,test,34
C=CCC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C2CCCN2C1=O,train,1
C=CCC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)CC)N(C)C(=O)C(C(C)CC)NC(=O)C2CCCN2C1=O,train,1
C=CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
C=CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
C=CCC=CCC=CCCCCCCCc1cc(O)cc(O)c1,train,22
C=CCC=CCC=CCCCCCCCc1cccc(O)c1C(=O)O,train,13
C=CCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,train,1
C=CCCC(C)(C=C)c1ccc2c3c(c[nH]c13)CC(COC)NC(=O)C(C(C)C)N2C,train,1
C=CCCC=CC#CCCCCCCCCC1C(=O)OC(C)C1O,val,1
C=CCCCC=C(C(=O)O)C(C)C(=O)O,train,3
C=CCCCCCCCCC(=CCC(=O)O)C(=O)O,train,1
C=CCCCCCCCCC(=O)NC,test,1
C=CCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,3
C=CCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,3
C=CCCCCCCCCC(=O)NC(C)C(=O)O,train,2
C=CCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,3
C=CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,4
C=CCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,3
C=CCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,3
C=CCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,3
C=CCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
C=CCCCCCCCCC(=O)NC(CCCN)C(=O)O,test,3
C=CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,2
C=CCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
C=CCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,2
C=CCCCCCCCCC(=O)NC(CO)C(=O)O,train,2
C=CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,test,4
C=CCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,val,3
C=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,test,2
C=CCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,val,3
C=CCCCCCCCCC(=O)NCC(=O)O,train,2
C=CCCCCCCCCC(=O)NCCCC(=O)O,val,4
C=CCCCCCCCCC(=O)NCCCCC,train,2
C=CCCCCCCCCC(=O)NCCCCN,train,2
C=CCCCCCCCCC(=O)NCCCCNCCCN,train,3
C=CCCCCCCCCC(=O)NCCS(=O)(=O)O,val,4
C=CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,4
C=CCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
C=CCCCCCCCCC(=O)NCCc1ncc[nH]1,train,2
C=CCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,test,2
C=CCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
C=CCCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
C=CCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
C=CCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
C=CCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
C=CCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
C=CCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
C=CCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O,test,1
C=CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O,train,1
C=CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
C=CCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
C=CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
C=CCCCCCCCCC(=O)OC1CCC2C3CC=C4CC(=O)C=CC4(C)C3CCC12C,train,10
C=CCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,test,1
C=CCCCCCCCCC(C(=O)O)C(O)CC(=O)O,train,5
C=CCCCCCCCCC(CCC(=O)O)C(=O)O,train,5
C=CCCCCCCCCC=CCC(O)CC(O)CO,val,2
C=CCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,3
C=CCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,3
C=CCCCCCCCCCC(=O)NC(C)C(=O)O,val,2
C=CCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,4
C=CCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,3
C=CCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,3
C=CCCCCCCCCCC(=O)NC(CCCN)C(=O)O,train,2
C=CCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,3
C=CCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
C=CCCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,2
C=CCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,3
C=CCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,3
C=CCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,2
C=CCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,3
C=CCCCCCCCCCC(=O)NCC(=O)O,test,2
C=CCCCCCCCCCC(=O)NCCCC(=O)O,train,4
C=CCCCCCCCCCC(=O)NCCCCC,train,2
C=CCCCCCCCCCC(=O)NCCCCN,train,3
C=CCCCCCCCCCC(=O)NCCCCNCCCN,train,3
C=CCCCCCCCCCC(=O)NCCS(=O)(=O)O,train,4
C=CCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,2
C=CCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
C=CCCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
C=CCCCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
C=CCCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
C=CCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
C=CCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
C=CCCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
C=CCCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
C=CCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,val,1
C=CCCCCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,train,1
C=CCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O,test,1
C=CCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O,train,1
C=CCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
C=CCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
C=CCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
C=CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
C=CCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
C=CCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,3
C=CCCCCCCCCCCC(=O)NC(C)C(=O)O,test,2
C=CCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,2
C=CCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,test,3
C=CCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,3
C=CCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,3
C=CCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,3
C=CCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,3
C=CCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
C=CCCCCCCCCCCC(=O)NC(CCCN)C(=O)O,train,3
C=CCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,3
C=CCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
C=CCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,2
C=CCCCCCCCCCCC(=O)NC(CO)C(=O)O,train,2
C=CCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,3
C=CCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,val,2
C=CCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,2
C=CCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,4
C=CCCCCCCCCCCC(=O)NCC(=O)O,train,2
C=CCCCCCCCCCCC(=O)NCCCC(=O)O,train,3
C=CCCCCCCCCCCC(=O)NCCCCC,train,2
C=CCCCCCCCCCCC(=O)NCCCCN,train,3
C=CCCCCCCCCCCC(=O)NCCCCNCCCN,train,3
C=CCCCCCCCCCCC(=O)NCCS(=O)(=O)O,train,3
C=CCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,3
C=CCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
C=CCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
C=CCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,val,2
C=CCCCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
C=CCCCCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
C=CCCCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,test,1
C=CCCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
C=CCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,test,1
C=CCCCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
C=CCCCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
C=CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
C=CCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,train,1
C=CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O,train,1
C=CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O,train,1
C=CCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
C=CCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
C=CCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
C=CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
C=CCCCCCCCCCCCC(CC(O)CO)OC(C)=O,train,13
C=CCCCCCCCCCCCC(O)CC(CO)OC(C)=O,train,3
C=CCCCCCCCCCCCC(O)CC(O)CO,train,1
C=CCCCCCCCCCCCC(O)CC(O)COC(C)=O,train,22
C=CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
C=CCCCCCCCCCCCCCCC(O)CC(O)CO,train,10
C=CCCCCCCCCCO,train,5
C=CCCOc1ccc(OCCCN2CCOCC2)cc1,train,1
C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3c2ncn3C)c2cc[nH]c2c1=O,train,6
C=CCN(C(=O)CSc1nc(=O)c2ccccc2[nH]1)c1ccccc1,train,5
C=CCN(C(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccc(C)cc1)c1ccccc1,train,5
C=CCN(C(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccccc1)c1ccccc1,train,5
C=CCN(C(=O)CSc1nc2c(=O)[nH]cnc2n1CC)c1ccccc1,train,5
C=CCN(C)CCCCCCOc1ccc(C(=O)c2ccc(Br)cc2)c(F)c1,test,5
C=CCN(C=C1C(=O)OC(COC)C2(C)C3=C(C(=O)C(=O)C12)C1CCC(=O)C1(C)CC3OC(C)=O)CC=C,train,9
C=CCN(CC=C)C(=O)C(Cl)Cl,train,4
C=CCN1CC(=O)N2C(Cc3ccc(O)cc3F)C(=O)N(Cc3cccc(N4CC(N5CCN(CC)CC5)C4)n3)CC2N1C(=O)NCc1ccccc1,train,13
C=CCN1CC(=O)N2C(Cc3ccc(OP(=O)(O)O)cc3)C(=O)N(Cc3cccc4cn(C)nc34)CC2N1C(=O)NCc1ccccc1,test,5
C=CCN1CC(C(=O)N(CCCN(C)C)C(=O)NCC)CC2c3cccc4[nH]cc(c34)CC21,train,5
C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5,test,4
C=CCN1CCC23c4c5ccc(O)c4OC2C(OCCOCCOCCOCCOCCOCCOCCOC)CCC3(O)C1C5,train,22
C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC,train,19
C=CCN1CCCC1CNC(=O)c1cc2[nH]nnc2cc1OC,train,12
C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1,val,5
C=CCN=C=S,train,1
C=CCNC(=O)C(=O)NCCc1c[nH]c2ccccc12,train,2
C=CCNC(=O)C(=O)Nc1ccccc1C(=O)NCCc1c[nH]c2ccccc12,val,26
C=CCNC(=O)C(O)C(O)C(=O)NCC=C,train,7
C=CCNC(=O)C=Cc1ccc(O)c(OC)c1,train,1
C=CCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12,train,7
C=CCNC(=O)c1c(O)c2cc(OC)c(OC)cc2n(CC=C)c1=O,val,2
C=CCNC(=O)c1c([Si](C)(C)C)sc(C)c1C,train,1
C=CCNc1c(O)cc2c(O)c1C=C(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)N2,train,7
C=CCNc1nc(NCC=C)nc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1,train,5
C=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,train,13
C=CCNc1ncnc2ccc(Br)cc12,train,9
C=CCOC(=O)C(=C)C,train,2
C=CCOC(=O)c1ccc(C(=O)OCC=C)c(C(=O)OCC=C)c1,train,6
C=CCOC(=O)c1ccccc1C(=O)OCC=C,train,7
C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl,train,44
C=CCOC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,train,4
C=CCOCC(CO)(COCC=C)COCC=C,train,2
C=CCOCC(O)Cn1c(NCC(C)O)nc2c1c(=O)[nH]c(=O)n2C,train,10
C=CCOc1cc(=O)oc2cc3occc3cc12,test,3
C=CCOc1ccc(C=C(C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)cc1,train,3
C=CCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1,train,2
C=CCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OC,train,2
C=CCOc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1,test,9
C=CCOc1ccc2ccc(=O)oc2c1,train,4
C=CCOc1ccccc1C=CC12NC(=O)CCN1c1ccccc1C2(C)C,train,52
C=CCOc1ccccc1OCC(O)CNC(C)C,test,11
C=CCOc1nc(OCC=C)nc(OCC=C)n1,train,11
C=CCS(=O)(=O)O,test,2
C=CCS(=O)CC(N)C(=O)O,train,48
C=CCSCC(N)C(=O)O,train,6
C=CCSCC(NC(=O)CCC(N)C(=O)O)C(=O)O,test,2
C=CCSCC=C,val,13
C=CCSS(=O)CC=C,train,3
C=CCSSCC=C,train,1
C=CCSSSCC=C,train,15
C=CC[N+](CC)(CC)Cc1ccccc1,train,14
C=CC[N+]1(C2CC3C4CCC5CC(O)C(N6CCOCC6)CC5(C)C4CCC3(C)C2OC(C)=O)CCCC1,train,3
C=CC[N+]1(C2CC3C4CCC5CC(OC(C)=O)C(N6CCCCC6)CC5(C)C4CCC3(C)C2OC(=O)CC)CCCCC1,train,6
C=CCc1c(OCC(=O)NC2CC2)ccc2c1c1ccnc3c4ccccc4c(=O)n2c13,train,35
C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1,train,9
C=CCc1cc(OC)c(O)c(C(C)C(=O)c2ccc(OC)c(OC)c2)c1,train,7
C=CCc1cc(OC)c(O)c(OC)c1,train,2
C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1,val,2
C=CCc1cc(OC)c(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1,train,42
C=CCc1cc(OC)c(OC(C)C(OC(C)=O)c2ccc(OC)c(OC)c2)c(OC)c1,train,9
C=CCc1cc(OC)c2c(c1)OCO2,train,6
C=CCc1cc(OC)c2c(c1OC)OCO2,val,4
C=CCc1cc(S(=O)(=O)c2ccc(O)c(CC=C)c2)ccc1O,val,12
C=CCc1cc2c(c(OC)c1OC)OCO2,train,2
C=CCc1ccc(O)c(-c2cc(CC=C)ccc2O)c1,train,266
C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OC2OCC(O)C(O)C2O)c1,train,1
C=CCc1ccc(O)c(-c2ccc(O)c(CC=C)c2)c1,train,202
C=CCc1ccc(O)c(-c2ccc(OC3OCC(O)C(O)C3O)c(CC=C)c2)c1,val,1
C=CCc1ccc(O)c(OC)c1,train,13
C=CCc1ccc(OC(=O)c2ccccc2)c(OC)c1,train,1
C=CCc1ccc(OC(C)Cc2cc(OC)c(OC)c(OC)c2)c(OC)c1,val,11
C=CCc1ccc(OC(C)Cc2ccc(O)c(OC)c2)c(OC)c1,train,5
C=CCc1ccc(OC(C)Cc2ccc(OC)c(OC)c2)c(OC)c1,train,5
C=CCc1ccc(OC)c(OC)c1,train,3
C=CCc1ccc(OC)cc1,train,9
C=CCc1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1,train,1
C=CCc1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC2OC(CO)C(O)C(O)C2O)c1,train,24
C=CCc1ccc(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)cc1,train,12
C=CCc1ccc(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)cc1,train,11
C=CCc1ccc(OC2OCC(O)C(O)C2O)c(-c2ccc(O)c(CC=C)c2)c1,train,1
C=CCc1ccc2c(c1)OCO2,train,2
C=CCc1cccc(C=NNC(=O)CN2CCN(Cc3ccccc3)CC2)c1O,train,10
C=CCc1cccc(CNc2nc3ccccc3n2CCC)c1O,train,14
C=CCc1ccccc1OCC(O)CN1C(C)CCCC1C,train,7
C=CCc1ccccc1OCC(O)CN1CC(C)OC(C)C1,train,6
C=CCc1ccccc1OCC(O)CNC(C)C,train,6
C=CCn1c(=O)[nH]c(O)c(Cc2ccc(OC)c(OC)c2)c1=O,train,4
C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1,train,4
C=CCn1c(=O)n(C2OC(CO)C(O)C2O)c2[nH]c(N)nc(=O)c21,train,9
C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O,train,4
C=CCn1c(CSc2ccccc2[N+](=O)[O-])n[nH]c1=S,train,8
C=CCn1c(SCc2cc(=O)[nH]c3ccccc23)nnc1-c1cccc(Br)c1,train,7
C=CCn1cc(C(=O)O)c2ccccc21,train,7
C=CN(CC)CC(=O)Nc1c(C)cccc1C,train,1
C=CN(CC=N)CCN(CCN(CCN(C)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
C=CN(CC=N)CCN(CCN(CCN(CCN(C)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
C=CN(CC=N)CCN(CCN(CCN(CCN(CCN(CCN(C)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
C=CN(CC=N)CCN(CCN(CCN(CCN(CCN(CCNC(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
C=CN(CC=N)CCN(CCN(CCNC(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
C=CN(CC=N)CCN(CCNC(=O)c1ccccc1)C(=O)c1ccccc1,train,1
C=CN1CCCC1=O,train,3
C=CN=CCN(CCNC(=O)c1ccccc1)C(=O)c1ccccc1,train,1
C=COC(=O)CCCCCCCCCCC,test,5
C=COC(N)=O,train,1
C=COCCOCCO,test,1
C=COOCCCCCCCCCCCCCC1OC(=O)C(C)=C1C(=O)O,train,1
C=CS(=O)(=O)Nc1ccccc1-c1ccc(C(=O)N2CCC(O)(Cn3cnc4c(cnn4C)c3=O)CC2)cc1,train,10
C=CS(=O)(=O)O,train,3
C=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3[nH]cnc3n2)cc1,train,16
C=C[Si](OCC)(OCC)OCC,train,5
C=Cc1c(C)c2[nH]c1=Cc1[nH]c(c(=CC)c1C)=Cc1[nH]c3c(c1C)C(=O)C(O)(C(=O)OC)C3=C1N=C(C=2)C(C)C1CCC(=O)O,train,1
C=Cc1c(C)c2[nH]c1=Cc1[nH]c(c(=CC)c1C)=Cc1[nH]c3c(c1C)C(=O)CC3=C1N=C(C=2)C(C)C1CCC(=O)O,train,1
C=Cc1c(C)c2[nH]c1=Cc1[nH]c(c(=CC)c1C)=Cc1[nH]c3c(c1C)C(=O)CC3=C1N=C(C=2)C(C)C1CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C,test,1
C=Cc1c(C)c2[nH]c1=Cc1[nH]c(c(=CCC(=O)O)c1C)=Cc1[nH]c(c(C)c1CCC(=O)OC)C=C1N=C(C=2)C2=CC=C(C(=O)OC)C(C(=O)OC)C12C,train,1
C=Cc1c(C)c2[nH]c1=Cc1[nH]c(c(CC)c1C)C=c1[nH]c3c(c1C)C(=O)C(C(=O)OC)C=3C1=C(CCC(=O)O)C(C)C(=N1)C=2,val,1
C=Cc1c(O)[nH]c(C=c2[nH]c(C=c3[nH]c(=Cc4[nH]c(O)c(C)c4C=C)c(C)c3C=CC(=O)O)c(CCC(=O)O)c2=C)c1C,train,35
C=Cc1c(O)c(O)c2c(O)c(O)c(C)c(O)c2c1O,train,1
C=Cc1c(O)c(O)c2c(O)c(OC)cc(O)c2c1O,test,1
C=Cc1c2[nH]c(c1C)C=C1N=C(C3=C(C(=O)OC)C(=O)c4c3[nH]c(c4C)C=c3[nH]c(c(C)c3CC)=C2)C(CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C1C,train,1
C=Cc1c2c(nc3cc(O)c(C4CC5(CC)CCCN6CCc7c(n4c4ccccc74)C65)cc13)N1CCCC(CC)(C2)C1,train,1
C=Cc1cc(C(=O)Nc2ccc(C(=N)N)cc2)c(-c2ccc(C(=O)NCC3CC3)nc2C(=O)O)cc1OC,train,10
C=Cc1cc(O)cc2ccc3c(C)c(O)ccc3c12,train,4
C=Cc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12,train,8
C=Cc1cc(OC)c(OC)cc1OC,train,2
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c(O)ccc(C3OC(C)C(O)C(C)(O)C3O)c21,train,3
C=Cc1ccc(COc2cc(O)c3c(=O)c4ccccc4oc3c2)cc1,train,1
C=Cc1ccc(C[N+](C)(C)C)cc1,train,16
C=Cc1ccc(O)c(OC)c1,train,8
C=Cc1ccc(O)cc1,train,2
C=Cc1ccc(OC(=O)c2ccc(O)c(N)c2)cc1,train,2
C=Cc1ccc(OC(=O)c2ccc(O)c(NC(C)=O)c2)cc1,val,2
C=Cc1ccc(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)cc1,val,21
C=Cc1ccc(S(=O)(=O)O)cc1,train,3
C=Cc1ccc2c(O)c3ccccc3c(O)c2c1,train,3
C=Cc1ccccc1,train,4
C=Cc1ccccc1C=C,train,5
C=Cc1ccncc1,train,3
C=Cc1cncc2c(=O)n3c(cc12)-c1[nH]c2ccccc2c1CC3,train,2
C=Cc1cncc2c1CCOC2=O,train,28
C=Cn1ccnc1,train,1
C=c1[nH]c2ccc(C)c3nc(C)cc(c23)n1-c1ccc(OC)cc1,train,4
C=c1[nH]c2ccccc2c1=Cc1[nH]c(=S)[nH]c1O,train,5
C=c1[nH]cc(CO)c(=CNNC(=O)c2ccncc2)c1=O,train,14
C=c1c(-c2c(C)cc(O)cc2O)c(N)cc2c1=Nc1c(C)cc(O)cc1O2,train,2
C=c1c(=Cc2sc(=O)n(-c3ccccc3)c2O)cc(C)n1-c1cccnc1,train,5
C=c1c(=O)c(=O)c(=C2C(=O)C(O)C(C)C(=O)C2O)c(=O)c1=O,train,1
C=c1c(Br)c(O)c(Br)cc1=C(c1ccccc1S(=O)(=O)O)c1cc(Br)c(O)c(Br)c1C,val,3
C=c1c(C(=O)N2CCCC2CN2CCCC2)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(S(=O)(=O)Cc3c(Cl)cccc3Cl)cc12,train,10
C=c1c(C(=O)N2CCN(C)CC2)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(S(=O)(=O)N(C)c3cccc(Cl)c3)cc12,train,9
C=c1c(C(=O)NC(O)CNCC)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12,train,1
C=c1c(C(=O)NC2CCN(C(=O)N(C)C)C2)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12,train,9
C=c1c(C(=O)NCC(=O)NCC)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12,test,1
C=c1c(C(=O)NCC(=O)O)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12,train,1
C=c1c(C(=O)NCC(O)CN2CCOCC2)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12,train,13
C=c1c(C(=O)NCCN(CC)CC)c(C)[nH]c1=Cc1c(O)[nH]c2cc(OC3C(O)C(O)OC(C(=O)O)C3O)c(F)cc12,val,1
C=c1c(C(=O)NCCN(CC)CC)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(-c3csc(-c4ccccc4)n3)cc12,val,11
C=c1c(C(=O)NCCN(CC)CC)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12,train,30
C=c1c(C(=O)NCCN(CC)CC)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(O)cc12,train,1
C=c1c(C(=O)NCCN2CCCC2)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12,train,11
C=c1c(C(=O)NCCNCC)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12,train,12
C=c1c(C(=O)NCC[N+]([O-])(CC)CC)c(C)[nH]c1=Cc1c(O)[nH]c2ccc(F)cc12,train,1
C=c1c(C(=O)OCC)c(C)[nH]c1=Cc1c(O)[nH]c2ccccc12,train,10
C=c1c(C)c(O)c(=C)c(C(C)(C)CC(=O)N(CCCCSCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)Cc2cccc(-c3ccc(Cl)cc3)c2)c1O,train,5
C=c1c(C=CC(=O)OC)c2[nH]c1=CC1=NC(=Cc3[nH]c(c(CC)c3C)C=c3[nH]c(c(CCC(=O)O)c3C)=C2)C2=CC=C(C(=O)OC)C(C(=O)OC)C21C,train,1
C=c1c(CCC(=O)O)c(C)[nH]c1=Cc1c(O)[nH]c2ccccc12,train,5
C=c1c(N)c(O)c2c(c1O)N1CC3NC3C1(OC)C=2COC(N)=O,train,44
C=c1c(O)c(O)cc2c1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C,train,40
C=c1c(O)c(O)cc2c1=CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)OC)CCC3(C)CCC12C,train,48
C=c1c(O)c(O)cc2c1=CC=C1C2(C)CCC2(C)C3CC(C)C(=O)CC3(C)CCC12C,train,1
C=c1c(O)c2c(c(O)c1OC)=C(COC(N)=O)C1(OC)C3NC3CN21,train,16
C=c1c2[nH]c(c1=CC)=Cc1[nH]c(c(CC)c1C)C=c1[nH]c(c(C(=O)O)c1C)=C(CC(=O)NC(CC(=O)O)C(=O)O)C1=C(CCC(=O)O)C(C)C(=N1)C=2,val,10
C=c1cc(C)[nH]c1=Cc1c(O)[nH]c2ccccc12,train,10
C=c1cc(O)c2c(O)c(OC)c(O)c3c(O)c4c(c1c23)OC(C)C4(C)C,val,14
C=c1cc(O)c2c(O)c(OC)c(O)c3c(O)cc(O)c1c32,train,7
C=c1cc(O)c2c(O)c3c(O)cc(O)c(=c4c5c(c(O)cc4=C)C(=O)c4c(O)cc(O)cc4C5=O)c3c(O)c2c1,val,1
C=c1cc(O)c2c(OC)c(O)c(O)c3c4c(c(O)c1c23)C(C)(C)C(C)O4,train,3
C=c1cc(O)c2oc(=O)c(O)c3c(O)c4c(c1c23)OC(C)C4(C)C,train,3
C=c1cc(O)cc(C)c1=Cc1c(O)n(Cc2ccccc2)c(=O)n(Cc2ccccc2)c1=O,train,4
C=c1cc2c(C(=O)CCC)c(O)c3cc(=O)c4c(c(o1)c3-2)OC1OC(C)C(OC)C(O)C41O,test,3
C=c1ccc(=c2[nH]c(=O)c(=Cc3cc(OC)c(OC)c(OC)c3)[nH]2)cc1,train,4
C=c1ccc(=c2[nH]oc(=O)c2=Cc2ccc3c(c2)OCO3)cc1C,train,2
C=c1ncc2c(O)c(NC)cc(O)c2c1=C,train,1
CC#CC#CC=C1C=CC2(OC=CC2OC(=O)C=C(C)C)O1,train,15
CC#CC(=NOCC1COCCN1)c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,test,13
CC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,train,11
CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,train,6
CC#CC(=O)NC1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,train,9
CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1,train,12
CC#CC(CC(=O)O)c1ccc(OCc2ccc(CN3CCCc4cccc(OC)c43)s2)cc1,train,9
CC#CC(CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1,train,5
CC#CC1(O)CCC2C3=C(C4=C(CC3)CC(=O)CC4)C(c3ccc(N(C)C)cc3)CC21C,train,14
CC#CCC(C)C(O)C=CC1C(O)CC2CC(=CCCCC(=O)O)CC21,test,8
CC#CCC(C)C(O)C=CC1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21,train,5
CC#CCc1cc2ccccc2c(=O)o1,test,1
CC#CCn1c(Br)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,train,5
CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,train,10
CC#Cc1cc(C)nc(Nc2ccccc2)n1,train,16
CC#Cc1cncc(-c2ccc3c(c2)C2(N=C(C)C(=N)N2)C2(CCC(OC)CC2)C3)c1,val,6
CC(=C(CCO)SSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,train,15
CC(=C(CCO)SSCC1CCCO1)N(C=O)Cc1cnc(C)nc1N,train,15
CC(=C(CCOC(=O)C(C)C)SSC(CCOC(=O)C(C)C)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,train,11
CC(=C(CCOC(=O)c1ccccc1)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,train,5
CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,train,11
CC(=C1CC(=O)C2C3C4OC4C4(O)C=CCC(=O)C4(C)C3CCC12C)C1CC2(C)OC2(C)C(O)O1,train,2
CC(=CC(=O)C(C)C1CCC2C3=C(CCC21C)C1(C)CCC(=O)C(C)(C)C1(O)CC3)C(C)(C)O,train,1
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,16
CC(=CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C)C3C(O)CC4C(C)(C)C(=O)CCC4(C)C3C(=O)C(=O)C12C,test,30
CC(=CC(=O)CC(CCCC1=CC(=O)OC1)COC(=O)C=Cc1ccc(O)c(O)c1)CO,train,1
CC(=CC(=O)CC12C(=O)OC3(C)CCC1CC32)C(N)=O,train,14
CC(=CC(=O)N(O)CCCC(N)C(=O)OCCC(C)=CC(=O)N(O)CCCC1NC(=O)C(CCCN(O)C(=O)C=C(C)CCO)NC1=O)CCO,train,1
CC(=CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCN(O)C(=O)C=C(C)CCO)NC(=O)C(CCCN(O)C(=O)C=C(C)CCO)NC1=O)CCO,train,1
CC(=CC(=O)NCCCC1NC(=O)C(CCCNC(=O)C=C(C)CCO)NC1=O)CCO,train,22
CC(=CC(=O)Nc1ccccc1C(=O)O)c1ccc2ccccc2c1,test,10
CC(=CC(=O)O)C(=O)O,train,17
CC(=CC(=O)O)C=C(C)CC(C)C(=O)O,val,1
CC(=CC(=O)O)C=C(C)CC(C)CCCCC(O)C(CO)C(=O)O,train,23
CC(=CC(=O)O)C=C(C)CC(C)CCCCC(O)C(CO)C(=O)OC(CCCCC(C)C=C(C)C=C(C)CC(=O)O)C(CO)C(=O)O,train,19
CC(=CC(=O)O)C=C(C)CC(C)CCCCC(OC(=O)C(CO)C(CCCCC(C)C=C(C)C=C(C)CC(=O)O)OC(=O)C=C(C)C=C(C)CC(C)CCCCC(O)C(CO)C(=O)O)C(CO)C(=O)O,train,12
CC(=CC(=O)O)CC(=O)O,train,27
CC(=CC(=O)O)CC=C1C(C)C(=O)CC2C(C)(C)CCCC12C,val,6
CC(=CC(=O)O)CCC1(C)C(C)CCC2(C)C(C)=CC(=O)CC21,train,30
CC(=CC(=O)O)CCC=C(C)CCC(O)C(C)(C)O,train,1
CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O,train,6
CC(=CC(C(C)C)N(C)C(=O)C(NC(=O)C(CO)N=C(N)N)C(C)C)C(=O)O,train,1
CC(=CC(C(C)C)N(C)C(=O)C(NC(=O)C1N(C)Cc2c(c3ccccc3n2C)C1(C)C)C(C)(C)C)C(=O)O,train,1
CC(=CC(C)C=CC(=O)c1c(O)c[nH]c1O)C1OC2(C)OC(C(=O)C3OC32C)C1C,train,3
CC(=CC(C)C=CC(=O)c1c(O)c[nH]c1O)C1OC2(C)OC(C(=O)C3OC32CO)C1C,train,3
CC(=CC(C)C=CC(O)=NO)C(=O)c1ccc(N(C)C)cc1,train,5
CC(=CC(C)CC(C)CCC(=CCl)CCCN(C)C(=O)CC(C)O)C(=O)N(C)Cc1nccs1,train,1
CC(=CC(C)CC(CO)CC(C)CC(C)C(C)O)C=C(CC(C)C(=O)O)C(=O)O,train,11
CC(=CC(C)O)C=C(C)C(=O)CC1CC(CC(N)=O)CC(=O)O1,test,3
CC(=CC(O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(=O)O,train,48
CC(=CC1CC(C2CCC34CC23C=CC2C3(C)CC=C5CC(c6ccccc6)OCC5(C)C3CC(O)C24C)C(=O)O1)CO,test,2
CC(=CC1CC2(C)C3CCC4Cc5c([nH]c6cc7c(cc56)C5=C(C7)C(C)(C)OC(C)(C)C5)C4(C)C3(C)CCC2(O)O1)C(=O)O,train,1
CC(=CC1CCC(C)C2C1=C(C)CC2O)C(=O)O,train,12
CC(=CC1CCC(C)C2CCC(C)=C12)C(=O)O,train,2
CC(=CC1CCC(C)C2CCC3(C)OC123)C(=O)O,train,2
CC(=CC=C(c1ccccc1)c1ccccc1)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,train,3
CC(=CC=CC(C)C(=O)O)C1CNC(C(=O)O)C1CC(=O)O,train,6
CC(=CC=CC(C)C(N)=O)C(O)C(C)C(O)C(C)C1OC2(C)CCC(O2)C1C,train,1
CC(=CC=CC1(C)C(O)CCC2(C)C1CCC1Cc3c([nH]c4cc5c(cc34)C3=C(C5)C(C)(C)OC(C)(C)C3)C12C)C(=O)O,train,1
CC(=CC=CC=CCc1cnco1)C(O)C(C)(C)C(N)=O,train,6
CC(=CC=CCC(C)C(O)CC(=O)O)C(=O)OC1OC(CO)C(O)C(O)C1O,train,1
CC(=CCC(=O)O)C(=O)O,train,6
CC(=CCC(COC1OC(CO)C(O)C(O)C1O)C(C)C(=O)O)CC1CC(C)C(=O)O1,test,25
CC(=CCC(O)C(C)C1CCC2(C)C3CCC4C(C)(C(=O)O)C(OC5OC(C(=O)O)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CCC45CC35CCC12C)CO,train,11
CC(=CCC(O)C=CC(C)C(O)C=CCC(O)C=CCC(O)CC1CCCN1C(=N)N)C(O)C(C)CCC1C(C)=CC2C(O)C(O)CCC2C1(C)C(=O)c1c(O)c[nH]c1O,train,1
CC(=CCC(O)CC1CCCN1C(=N)N)C(O)CC=CC(O)C(C)C=CC(O)CC=C(C)C(O)C(C)CCC1C(C)=CC2C(O)C(O)CCC2C1(C)C(=O)c1c(O)c[nH]c1O,test,1
CC(=CCC(O)CC1CCCN1C(=N)N)C(O)CC=CC(O)C(C)C=CC(O)CC=C(C)C(O)C(C)CCC1C(C)=CC2C(O)CCCC2C1(C)C(=O)c1c(O)c[nH]c1O,test,1
CC(=CCC12OC1C(O)C(COC(=O)CC(C)(O)CC(=O)O)=CC2=O)CCC=C(C)CCCC(C)(C)O,train,1
CC(=CCCC(C(=O)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O,val,6
CC(=CCCC(C)(C)O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C,train,59
CC(=CCCC(C)(C)O)CCOC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O,train,19
CC(=CCCC(C)=CCCC1(C)CCc2cc(O)cc(C)c2O1)CCC=C(C)C(=O)O,test,18
CC(=CCCC(C)=CCNC(CCC(=O)O)C(=O)O)CO,train,1
CC(=CCCC(C)=CCc1cc(C(=O)O)ccc1N)CCC=C(C)CCC=C(C)CCC(=O)O,train,1
CC(=CCCC(C)C1=CCC2(C)OC3=C(CC12)C(=O)C(O)CC3)CO,train,8
CC(=CCCC(C)C1CC(O)C2(C)C3CCC4C(C)(C)C(OC5OC(COC6OCC(O)C(O)C6O)C(O)C(O)C5O)CCC45CC35CC(O)C12C)C(=O)OC1OC(CO)C(O)C(O)C1O,train,11
CC(=CCCC(C)C1CC(O)C2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35CC(O)C12C)C(=O)O,train,18
CC(=CCCC(C)C1CC(O)C2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CCC45CC35CC(O)C12C)C(=O)O,train,11
CC(=CCCC(C)C1CCC(C)C12CC=C(C)C(O)C2)C(=O)O,train,1
CC(=CCCC(C)C1CCC(C)c2c(O)cc(C(=O)O)cc21)CO,train,3
CC(=CCCC(C)C1CCC(C)c2ccc(C(=O)O)cc21)CO,train,1
CC(=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C)C(=O)O,train,3
CC(=CCCC(C)CCO)C(=O)OC1(C)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21,train,17
CC(=CCCC(C)CCO)C(=O)OC1C(O)C(CO)OC(OC2OC=C(C(=O)O)C3CCC(C)(O)C23)C1O,train,7
CC(=CCCC(C)CCO)C(=O)OCC1OC(OC2OC=C(C(=O)O)C3CCC(C)(O)C23)C(O)C(O)C1O,val,15
CC(=CCCC(CO)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O,train,14
CC(=CCCC(CO)C1CCC2(C)C3CCC4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)CC(O)C45CC35CCC12C)COC1OC(CO)C(O)C(O)C1O,test,7
CC(=CCCC1(C)C2CC3C(C2)C31C)C(=O)O,train,3
CC(=CCCC1(C)C2CCC(C2)C1(C)O)C(=O)O,train,3
CC(=CCCC1(CO)CCC2(C)C(CCC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)C(C)(COC5OC(CO)C(O)C(O)C5O)C4CCC32C)C1O)CO,test,25
CC(=CCCC1(CO)CCC2(C)C(CCC3C4(C)CCC(OC5OC(CO)C(O)C(O)C5OC5OCC(O)C(O)C5O)C(C)(COC5OC(CO)C(O)C(O)C5O)C4CCC32C)C1O)CO,train,33
CC(=CCCC=C(C)CCC=C(C)CCC(O)C(C)(C)O)CCC=C(C)CCC(O)C(C)(C)O,test,2
CC(=CCCC=C(C)CCC=C(C)CCC(O)C(C)(O)CO)CCC=C(C)CCC(O)C(C)(C)O,train,4
CC(=CCCCCC(C)O)C(O)C(=O)O,train,1
CC(=CCCCCCC(=O)O)C(O)C(=O)O,test,1
CC(=CCCc1ccoc1)CC=CC(C)C(=O)C=CC(C)C,train,1
CC(=CCCc1ccoc1)CCC=C(C)CCCC(C)=Cc1oc(O)c(C)c1O,train,2
CC(=CCNC(CCC(=O)O)C(=O)O)CCC=C(C)C(=O)O,val,1
CC(=CCNc1ncnc2[nH]cnc12)CO,train,58
CC(=CCNc1ncnc2[nH]cnc12)COC1OC(CO)C(O)C(O)C1O,train,2
CC(=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C(O)C1O)CO,train,3
CC(=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O)CO,train,176
CC(=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O)COC1OC(CO)C(O)C(O)C1O,train,3
CC(=CCNc1ncnc2ncn(C3OC(CO)C(O)C(O)C3O)c12)CO,val,1
CC(=CCO)C(=O)OC1CC=C2CC(=O)C(=C(C)C)CC2(C)C1C,train,2
CC(=CCO)CCC1C(C)(O)CCC2C(C)(C(=O)O)CCCC12C,train,3
CC(=CCO)CCC1C(C)(O)CCC2C(C)(C)CC(O)CC21C,train,12
CC(=CCO)CCC=C(C)C(=O)OC1C(OC2OC=C(C(=O)O)C3CCC(C)(O)C23)OC(CO)C(O)C1O,train,17
CC(=CCO)CCC=C(C)C(=O)OC1OC(CO)C(O)C(O)C1O,train,30
CC(=CCO)CCCC(C)CCCC(C)CCCC(C)C,train,3
CC(=CCOC1OC(CO)C(O)C(O)C1O)CCC=C(C)CCC(O)C(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(C)O,train,7
CC(=CCOC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)C(C)(C)O,train,8
CC(=CCOc1c2occc2cc2ccc(=O)oc12)CO,train,13
CC(=CCOc1cc(=O)[nH]c2ccccc12)CCC(O)C(C)(C)O,test,12
CC(=CCOc1ccc2ccc(=O)oc2c1)CC1C=C(C)C(=O)O1,val,17
CC(=CCOc1ccc2ccc(=O)oc2c1)CC=CC(C)(C)O,test,13
CC(=CCOc1ccc2ccc(=O)oc2c1)CCC=C(C)CCC(=O)C(C)(C)O,val,7
CC(=CCOc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1)CC=CC(C)(C)O,train,1
CC(=CCc1c(O)c(C)c2c(c1O)C(=O)OC2)CCC(=O)O,train,14
CC(=CCc1c(O)c(Cl)c(C)c(C=O)c1O)C(CC1(C)C(C)CCC(=O)C1C)OC(=O)CC(C)C,train,11
CC(=CCc1c(O)c(Cl)c(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C,train,8
CC(=CCc1c(O)c(Cl)c(C)c(C=O)c1O)CCC1(C)C(C)CCC(=O)C1C,train,10
CC(=CCc1c(O)c(Cl)c(C)c(C=O)c1O)CCC=C(C)C1CC(=O)C(C)(C)O1,train,7
CC(=CCc1c(O)cc(C)c(C=O)c1O)C(O)CC1(C)C(C)CCC(=O)C1C,train,6
CC(=CCc1c(O)cc(C)c(C=O)c1O)CCC1(C)C(C)CCC(=O)C1C,train,11
CC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C,val,2
CC(=Cc1ccccc1)C(=O)O,train,3
CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O,train,1
CC(=Cc1ccccc1)C=C1SC(=S)N(CCCC(=O)Nc2ccc(C(=O)O)c(O)c2)C1=O,train,11
CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1,train,12
CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1,train,9
CC(=Cc1csc(C)n1)C1CC2OC2CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1,train,11
CC(=Cc1csc(CO)n1)C1CC2OC2CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1,val,1
CC(=N)NCCCC(N)C(=O)O,train,8
CC(=N)NCCCCC(N)C(=O)O,train,5
CC(=N)NCCSCCC(N)C(=O)O,train,10
CC(=N)NCc1cccc(CN)c1,train,5
CC(=NC#N)N(C)Cc1ccc(Cl)nc1,train,40
CC(=NCCc1c(C)[nH]c2ccccc12)c1c(C)[nH]n(-c2nc3ccccc3s2)c1=O,train,6
CC(=NN1CCN(C)CC1)c1c(C(F)(F)F)[nH]n(-c2nc3ccccc3s2)c1=O,train,9
CC(=NN1CCN(C2c3ccccc3-c3ccccc32)CC1)c1ccc(F)cc1,train,3
CC(=NN=C(N)N)c1ccc(NC(=O)Nc2ccc(C(C)=NN=C(N)N)cc2)cc1,train,1
CC(=NNC(=O)C(NC(=O)c1ccccc1)c1n[nH]c(=O)c2ccccc12)c1cccc(Br)c1,train,10
CC(=NNC(=O)C1CC12CCC2)c1ccc(Br)cc1,train,10
CC(=NNC(=O)CCCC(=O)NN=C(C)c1cccnc1)c1cccnc1,train,10
CC(=NNC(=O)CNc1cccc(Cl)c1C)c1cccs1,train,10
CC(=NNC(=O)Cn1nc2ccccc2n1)c1ccc(F)cc1,train,10
CC(=NNC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O,train,12
CC(=NNC(=O)c1c(-c2ccccc2)noc1C)c1ccc(C(=O)O)s1,train,10
CC(=NNC(=O)c1c(Cl)c(C)nn1C)c1ccc2c(c1)Nc1ccccc1S2,train,6
CC(=NNC(=O)c1cc(-c2cccn2C)[nH]n1)c1ccncc1,train,10
CC(=NNC(=O)c1cccc(C)c1)c1c(O)cc(C)oc1=O,train,11
CC(=NNC(=O)c1cccc(S(=O)(=O)N2CCN(C)CC2)c1)c1cc(Cl)ccc1O,train,9
CC(=NNC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)c1cc(Cl)ccc1O,train,9
CC(=NNC(=O)c1ccco1)c1cc(Cl)sc1Cl,train,5
CC(=NNC(=O)c1nonc1N)c1c[nH]c2ccccc12,val,6
CC(=NNC(=S)N1CCC1)c1ccccn1,train,5
CC(=NNc1c(Cl)cc(Cl)cc1Cl)c1cc(Cl)ccc1O,train,4
CC(=NNc1nc(-c2ccc(F)cc2)cs1)c1nonc1C,test,10
CC(=NNc1nc2c(s1)CCCC2)c1ccc(Cl)cc1,train,4
CC(=NO)C1C(=NO)CC2C1C2(C)C,train,30
CC(=NO)c1oc2ccc3c(C)cc(=O)oc3c2c1C,train,15
CC(=Nc1c(C)cccc1C)C(=O)NNC1=CC(C)CC(C)(C)C1,train,4
CC(=O)C(=NNc1ccc(C)cc1[N+](=O)[O-])C(=O)Nc1ccccc1,test,1
CC(=O)C(=O)C=CCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12,train,4
CC(=O)C(=O)NC1C=C(C)C=CC(O)CC=C(C)C=CC(O)CC2OC(=O)C1(C)C(=O)C2C,train,4
CC(=O)C(=O)O,test,14
CC(=O)C(=O)Oc1ccccc1C(=O)O,val,5
CC(=O)C(=O)c1ccccc1,train,11
CC(=O)C(C#N)C(=O)Nc1cc(Br)ccc1Br,train,4
CC(=O)C(C#N)C(=O)Nc1ccc(-c2ccccc2)cc1,train,4
CC(=O)C(C#N)C(=O)Nc1ccc(C(F)(F)F)cc1,train,4
CC(=O)C(C(=O)[O-])C(O)C[N+](C)(C)C,val,1
CC(=O)C(C)=O,train,7
CC(=O)C(C)C(=O)O,train,1
CC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O,train,1
CC(=O)C(C)C(O)C(C)c1ccc(C)cc1C=CCO,train,9
CC(=O)C(C)CCCCCC1C=CC(=O)O1,test,17
CC(=O)C(C)c1c(C)c(O)c(C)c(O)c1C=O,train,4
CC(=O)C(C)n1c(=O)c2c(nc3n(Cc4ccco4)c(C)cn23)n(C)c1=O,train,4
CC(=O)C(Cl)C(=O)N(C)C,train,1
CC(=O)C(Nc1cc(O)c(O)c(CC2(C)C(C)CCC3(C)C(C)=CCCC32)c1O)C(=O)O,train,1
CC(=O)C(O)C(=O)N1c2ccccc2C23CCN4CC5C(C)OCC(C5CC42O)C13,train,1
CC(=O)C(O)C(O)C(O)CO,train,6
CC(=O)C(O)C1CNc2[nH]c(N)nc(=O)c2N1,train,13
CC(=O)C(OC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1,train,1
CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C,train,9
CC(=O)C1(O)C=C2C(=O)c3c(c(O)c4ccccc4c3O)C(=O)C2C(OC2CC(N)C(O)C(C)O2)C1,train,15
CC(=O)C1(O)CCC2(O)C3(O)CC=C4CC(O)CCC4(C)C3CC(OC(=O)C=C(C)C(C)C)C12C,train,150
CC(=O)C1(O)CCC2(O)C3(O)CC=C4CC(O)CCC4(C)C3CC(OC(=O)c3ccc(O)cc3)C12C,train,47
CC(=O)C1(O)CCC2C3=C(C4=C(CC3)CC(=O)CC4)C(c3ccc(N(C)C)cc3)CC21C,val,5
CC(=O)C1(O)CCC2C3=CC(C)=C4CC(=O)CCC4(C)C3CCC21C,train,5
CC(=O)C1(O)CCC2C3=CC(Cl)=C4CC(=O)C5CC5C4(C)C3CCC21C,train,24
CC(=O)C1(O)CCC2C3CC(C)=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,train,28
CC(=O)C1(O)CCC2C3CC(C)=C4CC(=O)CCC4(C)C3CCC21C,train,60
CC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3CCC21C,train,54
CC(=O)C12C=CC=CC(=O)OC3CC4OC5C=C(C)CCC5(COC(=O)C5OC5(CCO1)C2O)C3(C)C41CO1,train,8
CC(=O)C12CCCCC1CC1C3CC4OC45CC(O)CCC5(C)C3CCC12C,train,2
CC(=O)C1=C(C)N(c2cccc(C(F)(F)F)c2)C(=O)NC1c1ccc(C#N)nc1,train,20
CC(=O)C1=CC23CC(C1)CN2CCc1c3[nH]c2ccccc12,train,1
CC(=O)C1=CCC2(C)C3CCC4C(C)(CCC(OC5OCC(OC6OC(CO)C(O)C(O)C6O)C(O)C5OC5OC(C)C(O)C(O)C5O)C4(C)C)C3=CCC12C,test,1
CC(=O)C1=CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,train,16
CC(=O)C1=CCC2C3CCC4CC(OC5OC(CO)C(OC6OC(C)C(O)C(O)C6O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C,train,11
CC(=O)C1=CCCC2CCC1N2,train,1
CC(=O)C1=COCC2C1CC1c3c(c4cc5c(cc4n3C)OC3(C)OCC4C(CC6c7c(c8ccccc8n7C)CC4N6C)C3C5)CC2N1C,train,1
CC(=O)C1=COCC2C1CC1c3c(c4ccc5c(c4n3C)CC3C4CC6c7c(c8ccccc8n7C)CC(C4COC3(C)O5)N6C)CC2N1C,train,1
CC(=O)C1=COCC2C1CC1c3c(c4ccccc4n3C)CC2N1C,train,1
CC(=O)C1C(=O)C(=O)N(CCCN2CCOCC2)C1c1ccc2c(c1)OCO2,val,10
CC(=O)C1C(=O)C(=O)N(CCc2c(C)[nH]c3ccccc23)C1c1cccc([N+](=O)[O-])c1,test,6
CC(=O)C1C(=O)C(=O)N(CCc2c[nH]c3ccccc23)C1c1ccc(Cl)cc1,train,4
CC(=O)C1C(=O)C(=O)N(c2ccc(Br)cn2)C1c1ccc(Cl)cc1,test,5
CC(=O)C1C(=O)CC(C)N=C1C,train,27
CC(=O)C1C(C)CC2C1C=CC1C3CC=CC(=O)NCCC(O)c4[nH]c(O)c(c4O)C(=O)C=CC3CC12,train,1
CC(=O)C1C(C)CC2C1C=CC1C3CC=CC(=O)NCCCc4[nH]c(O)c(c4O)C(=O)C=CC3CC12,train,1
CC(=O)C1C(c2ccc(Br)cc2)C2C(C)=NN=C2CC1(C)O,train,5
CC(=O)C1CC(C(C)(C)OC2OC(CO)C(O)C(O)C2O)CCC2(CO)OC(=O)CC12,train,5
CC(=O)C1CCC(=O)N1Cc1ccccc1,train,5
CC(=O)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,test,4
CC(=O)C1CCC2C3=CC=C4CC(=O)CCC4(C)C3CCC12C,train,21
CC(=O)C1CCC2C3CC(C)=C4CC(=O)CCC4(C)C3C(O)CC12C,train,21
CC(=O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,train,1
CC(=O)C1CCC2C3CC=C4CC(=O)CCC4(C)C3C(O)CC12C,train,22
CC(=O)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,val,121
CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,train,49
CC(=O)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C,train,7
CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,5
CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,test,7
CC(=O)C=C=C1C(C)(C)CC(O)CC1(C)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O,train,6
CC(=O)C=C=C1C(C)(C)CC(OC2OC(CO)C(O)C(O)C2O)CC1(C)O,train,12
CC(=O)C=CC1(O)C(C)(C)CC(O)CC1(C)O,val,1
CC(=O)C=CC1(O)C(C)=CC(=O)CC1(C)C,train,2
CC(=O)C=CC1(O)C(C)CC(OC2OC(CO)C(O)C(O)C2O)CC1(C)C,train,1
CC(=O)C=CC1C(C)(O)C(O)C(O)C2C(C)(C)CCCC21C,train,13
CC(=O)C=CC1C(C)(O)C(O)C(OC(C)=O)C2C(C)(C)CCCC21C,train,20
CC(=O)C=CC1C(C)CC(OC2OC(CO)C(O)C(O)C2O)CC1(C)C,val,2
CC(=O)C=CC=Cc1ccc2c(c1)OC(CO)C(c1ccc(O)c(O)c1)O2,train,1
CC(=O)C=CCC(C)C1CCC(C)c2c(O)cc(C(=O)O)cc21,val,1
CC(=O)C=Cc1ccc(NC2CC(=O)OC2C=CC(C)O)cc1,train,26
CC(=O)C=Cc1ccccc1,train,19
CC(=O)C=O,train,3
CC(=O)CC(=O)C=Cc1ccc(O)cc1,train,12
CC(=O)CC(=O)CC(=O)O,train,1
CC(=O)CC(=O)CCC(=O)O,train,19
CC(=O)CC(=O)N(C)C,train,7
CC(=O)CC(=O)NC1CCOC1=O,train,6
CC(=O)CC(=O)Nc1ccc(C)cc1C,train,6
CC(=O)CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,val,5
CC(=O)CC(=O)Nc1ccc(Cl)cc1,train,3
CC(=O)CC(=O)Nc1ccc(S(=O)(=O)O)cc1,train,7
CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,val,5
CC(=O)CC(=O)Nc1ccccc1,train,6
CC(=O)CC(=O)Nc1ccccc1C,val,3
CC(=O)CC(=O)O,train,10
CC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O,train,2
CC(=O)CC(C)(C)O,train,3
CC(=O)CC(O)CC(C)=C(C)CC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)CC(O)CC1(C)C,train,2
CC(=O)CC(O)c1ccccn1,train,15
CC(=O)CC(c1ccc(Cl)cc1)c1c(O)c2ccccc2oc1=O,train,12
CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,train,68
CC(=O)CC(c1ccco1)c1c(O)c2ccccc2oc1=O,train,12
CC(=O)CC1C(=O)C(=O)c2c(O)cccc2C1=O,train,3
CC(=O)CC1CC(C)C(C)(CC(=O)C(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C#CC2=C(C)CC(O)CC2(C)C)O1,train,1
CC(=O)CC1CCC(C(C)C(=O)OCC(O)CO)O1,train,8
CC(=O)CC1CCCCN1,train,2
CC(=O)CCC(=O)O,train,18
CC(=O)CCC1=C(C)C(OC2OC(CO)C(O)C(O)C2O)C(O)CC1(C)C,train,10
CC(=O)CCC1C(C)=CCCC1(C)C,train,3
CC(=O)CCCC(=O)O,train,3
CC(=O)CCCC1Cc2cccc(O)c2C(=O)O1,train,16
CC(=O)CCCC=CC(C)C(O)C(=O)O,train,1
CC(=O)CCCC=CC1CC(=O)CC1C(O)C=CC(=O)O,train,6
CC(=O)CCCC=CC1CC(O)CC1C(O)C=CC(=O)O,train,6
CC(=O)CCCCC(=O)CCCCC(=O)O,train,5
CC(=O)CCCCCCCCCCCCC1OC(=O)C(C)C1C(=O)O,val,1
CC(=O)CCCCCCCCCCCCCC1OC(=O)C(C)=C1C(=O)O,train,5
CC(=O)CCCCCCCCCCCCCC1OC(=O)C(C)C1C(=O)O,train,11
CC(=O)CCCCCCCCNC(C)=O,train,14
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,train,36
CC(=O)CCCCn1cnc2c1c(=O)n(C)c(=O)n2C,train,3
CC(=O)CCN(CCNC(=O)OC(C)(C)C)c1nc2cc(Cl)ccc2o1,val,5
CC(=O)CCc1c[nH]c2ccccc12,train,9
CC(=O)CCc1ccc(O)cc1,train,8
CC(=O)CCc1ccc(OC(C)=O)cc1,train,2
CC(=O)CCc1ccc(OC2OC(CO)C(O)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2)cc1,train,35
CC(=O)CCc1ccc(OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2)cc1,train,91
CC(=O)CCc1ccc(OC2OC(COC(=O)C=Cc3ccccc3)C(O)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2)cc1,train,46
CC(=O)CCc1ccc(OC2OC(COC(=O)c3cc(O)c(O)c(O)c3)C(O)C(O)C2O)cc1,train,30
CC(=O)CCc1ccc(OS(=O)(=O)O)cc1,train,1
CC(=O)CCc1ccccc1,train,2
CC(=O)CN(C=O)CCOc1c(Cl)cc(Cl)cc1Cl,val,8
CC(=O)CN(CC(C)=O)N=O,val,3
CC(=O)COc1c2occc2c(O)c2c(=O)cc(C)oc12,train,37
CC(=O)COc1cc(OCC(C)=O)c2c(C)cc(=O)oc2c1,val,9
CC(=O)COc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1,train,5
CC(=O)CSc1nc(SCC(C)=O)c2cnc(N3CCOCC3)nc2n1,train,4
CC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1,train,4
CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1,test,15
CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,test,45
CC(=O)Cc1cc(=O)c2c(C)cc(O)c(C3OC(CO)C(O)C(O)C3OC(=O)C=Cc3ccc(O)cc3)c2o1,train,2
CC(=O)Cc1cc(OC2OC(C(COC(C)=O)OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc2oc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)cc(=O)c12,train,48
CC(=O)Cc1cc(OC2OC(CO)C(O)C(O)C2O)cc2oc(CO)cc(=O)c12,train,11
CC(=O)Cc1cc2cccc(O)c2c(O)c1C(C)=O,test,2
CC(=O)Cc1cc2cccc(OC3OC(C(=O)O)C(O)C(O)C3O)c2c(O)c1C(C)=O,train,3
CC(=O)N(C(C)=O)c1ccc(N=Nc2ccccc2C)cc1C,val,14
CC(=O)N(C)CCC(c1ccccc1)c1ccccn1,train,6
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,2
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,2
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCNCCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,test,3
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O,test,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,2
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCNCCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCNCCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,val,2
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O,train,3
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,2
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,test,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O,train,2
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O,train,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(=O)c1ccccc1)C(C)=O)C(C)=O,train,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,2
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,3
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,2
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCNCCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O,train,2
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O,train,2
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O)C(C)=O,val,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O,train,2
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O,val,2
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O,train,2
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,3
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,2
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCNC(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O,val,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCNCCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCNCCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O,train,2
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O)C(C)=O,val,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O,train,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O,train,2
CC(=O)N(C)CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O,train,3
CC(=O)N(C)CCN(CCN(CCN(CCN(CCNCCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O,train,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O,train,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O,test,2
CC(=O)N(C)CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O,train,1
CC(=O)N(C)CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(C)=O)C(C)=O,train,3
CC(=O)N(C)CCN(CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,2
CC(=O)N(C)CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CC(=O)N(C)CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O,train,1
CC(=O)N(C)CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(C)=O)C(C)=O,test,1
CC(=O)N(C)CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(C)=O,train,3
CC(=O)N(C)CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O,train,2
CC(=O)N(C)CCN(CCN(CCO)C(=O)c1ccccc1)C(C)=O,val,1
CC(=O)N(C)CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1,train,3
CC(=O)N(C)CCN(CCN(CCO)C(C)=O)C(C)=O,train,2
CC(=O)N(C)CCN(CCNCCN(CCO)C(=O)c1ccccc1)C(C)=O,train,1
CC(=O)N(C)CCN(CCO)C(=O)c1ccccc1,train,1
CC(=O)N(C)Cc1ccc2c(c1)OCO2,test,4
CC(=O)N(C)N(C(=O)C(=O)N(C)C)c1ccccc1,train,7
CC(=O)N(C)N(C(=O)C(=O)O)c1ccccc1,train,1
CC(=O)N(C)Nc1ccccc1,train,1
CC(=O)N(C)c1cc(-c2ccnc3c(C(=O)c4cccs4)cnn23)ccc1F,train,5
CC(=O)N(CC(C)C)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1,train,10
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,train,40
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I,train,3
CC(=O)N(CC1CCCO1)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1,train,5
CC(=O)N(CC1CCCO1)c1nc(C)c(C(=O)NCCc2c[nH]cn2)s1,train,10
CC(=O)N(CCN(C(=O)c1ccc(F)cc1)c1ccccc1)c1ccccc1,train,2
CC(=O)N(CCN)CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,1
CC(=O)N(CCO)CCN(C)C(=O)c1ccccc1,train,1
CC(=O)N(CCO)CCN(CCN(C)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CC(=O)N(CCO)CCN(CCN(CCN(C)C(=O)c1ccccc1)C(C)=O)C(C)=O,train,1
CC(=O)N(CCO)CCN(CCNC(=O)c1ccccc1)C(=O)c1ccccc1,train,3
CC(=O)N(CCO)CCNC(=O)c1ccccc1,train,2
CC(=O)N(CCc1c(C)[nH]c2ccccc12)C(C(=O)Nc1c(C)cccc1C)c1ccc(Cl)cc1,test,7
CC(=O)N(CN1C(=O)c2cc(Cl)c(Cl)cc2C1=O)c1ccccc1C,test,5
CC(=O)N(Cc1cc(F)ccc1Br)c1cnn(C)c1,train,5
CC(=O)N(Cc1ccc(F)cc1)C1C(=O)c2ccccc2C(=O)C1=NCc1ccccc1,train,5
CC(=O)N(Cc1ccccc1)c1nc(C)c(C(=O)NCCc2c[nH]c3ccccc23)s1,train,19
CC(=O)N(Cc1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,train,1
CC(=O)N(Cc1ccco1)C(C(=O)NCc1ccccc1)c1cccnc1,train,1
CC(=O)N(O)C1c2cc(C#N)ccc2OC(C)(C)C1O,train,9
CC(=O)N(O)CCCC1NC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(CO)NC1=O,train,15
CC(=O)N(O)CCCC1NC(=O)C(CCCN(O)C(C)=O)NC1=O,train,3
CC(=O)N(O)CCCC1NC(=O)CNC(=O)C(CO)NC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O,train,5
CC(=O)N(O)CCCC1NC(=O)CNC(=O)CNC(=O)CNC(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN(O)C(C)=O)NC1=O,train,18
CC(=O)N(O)CCCCC(NC(=O)CC(O)(CC(=O)NC(CCCCN(O)C(C)=O)C(=O)O)C(=O)O)C(=O)O,val,1
CC(=O)N(O)CCCCCNC(=O)C(O)(CC(=O)O)CC(=O)NCCCN(O)C(C)=O,val,1
CC(=O)N(O)CCCCCNC(=O)CC(O)(CC(=O)NCCCCCN(O)C(C)=O)C(=O)O,train,17
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCC(=O)O,train,24
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,train,24
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCN,train,2
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)NCCCCNC=O,train,1
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,train,31
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCCC(=O)O,train,1
CC(=O)N(O)CCCCCn1c(O)ccc1O,train,9
CC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,train,16
CC(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(C)=O)C(=O)O,train,1
CC(=O)N(c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1,test,1
CC(=O)N(c1ccc2oc3c(c2c1)CCCC3)S(=O)(=O)c1cc(C)c(C)cc1C,test,6
CC(=O)N(c1ccccc1)C1CC(C)N(C(=O)C(C)C)c2ccccc21,train,4
CC(=O)N(c1nc(C)c(C(=O)NCCc2c[nH]cn2)s1)C1CCCC1,train,9
CC(=O)N1C(=O)C(=O)c2ccccc21,train,2
CC(=O)N1C(=O)N(NCc2cccnc2)Cc2cc(C(F)(C(F)(F)F)C(F)(F)F)ccc21,train,9
CC(=O)N1C(C(=O)O)CSC1c1cccc(Br)c1,train,3
CC(=O)N1CC(C)(C)c2ccc(NC(=O)c3cccnc3Cl)cc21,train,9
CC(=O)N1CC(C)CCC12OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,train,11
CC(=O)N1CC(O)CC1C(=O)O,train,9
CC(=O)N1CC2CC(C)N(c3ccc4nnc(C)n4n3)C2C1,train,4
CC(=O)N1CC2CC(C1)c1cccc(=O)n1C2,train,6
CC(=O)N1CC2c3ccccc3CCN2C1c1ccccc1,train,3
CC(=O)N1CCC(C(=O)N2CCCC2c2nc(-c3cccc(C(F)(F)F)c3)no2)CC1,train,5
CC(=O)N1CCC(C(=O)Nc2cnn(CC3CCOCC3)c2)CC1,train,15
CC(=O)N1CCC(C(=O)O)CC1,train,7
CC(=O)N1CCC(Cn2cnc3scc(-c4ccc(C)o4)c3c2=O)CC1,train,4
CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1,val,7
CC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1,train,14
CC(=O)N1CCC(Nc2cc(C(=O)NCC(O)CN3CCc4ccccc4C3)ncn2)CC1,train,6
CC(=O)N1CCC(c2cc(-c3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3F)c3c(N)ncnn23)CC1,val,3
CC(=O)N1CCC(c2nccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1,train,10
CC(=O)N1CCC2(CC1)CC(=O)c1ccc(OCC(=O)NC(Cc3ccccc3)C(=O)O)cc1O2,train,9
CC(=O)N1CCC2(CC1)c1cc(C#CC3OC(CO)C(O)C(O)C3O)ccc1-c1ccc(C#CC3OC(CO)C(O)C(O)C3O)cc12,train,10
CC(=O)N1CCC23c4ccccc4NC4N(C)c5cccc6c5C42CCN(C6C2OC2(C)C)C13,train,7
CC(=O)N1CCCC1C(=O)NC(C(=O)NC1C(=O)NC(CC(C)C)C(=O)NC2CCC(O)N(C2=O)C(Cc2ccccc2)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)NC(C(C)C)C(=O)OC1C)C(C)O,train,1
CC(=O)N1CCCC1C(=O)O,train,18
CC(=O)N1CCCC1CC(=O)O,train,1
CC(=O)N1CCCC1c1cccnc1,val,1
CC(=O)N1CCCCC1c1cccnc1,train,2
CC(=O)N1CCCCCC1=O,train,9
CC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,test,6
CC(=O)N1CCN(C)CC1,train,1
CC(=O)N1CCN(CCOCc2ccn(-c3ccc(F)c(F)c3)n2)CC1,train,5
CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1,train,22
CC(=O)N1CCN(Cc2ccc(C(C)Nc3nccc(N4C(=O)OCC4C(C)C)n3)cc2)CC1,train,5
CC(=O)N1CCN(S(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2C)CC1,train,4
CC(=O)N1CCN(c2c(C)cnc3c2c(=O)n(CC(=O)N(C(C)C)C(C)C)c(=O)n3C)CC1,train,5
CC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)Nc2cccnc2)cn3C2CC2)CC1,train,6
CC(=O)N1CCN(c2ccc(OCC3COC(CNC(=O)CNC=O)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,train,4
CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,train,49
CC(=O)N1CCN(c2ccc(Oc3ccc(Cl)cc3O)cc2)CC1,test,2
CC(=O)N1CCN(c2ccccc2Cl)CC1,train,6
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1,test,3
CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2C2CCOC2)C1,val,5
CC(=O)N1CCc2cc(NC(=O)CC(C)(C)CC(=O)O)ccc21,train,10
CC(=O)N1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3,train,2
CC(=O)N1CCc2cc3nc(C)cc(C)c3cc21,train,1
CC(=O)N1CCc2ccc(O)c(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)c2C1Cc1ccc(O)cc1,train,14
CC(=O)N1CCc2ccccc2C1,train,4
CC(=O)N1CN(C2CCS(=O)(=O)C2)Cc2c1sc1c2CCCC1,val,4
CC(=O)N1CSCC1C(=O)O,train,20
CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,train,18
CC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1cccc([N+](=O)[O-])c1,train,5
CC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3,val,5
CC(=O)N1N=C(c2ccccc2NS(C)(=O)=O)CC1c1cccc2nccnc12,train,9
CC(=O)N1c2ccc(-c3ccc(C(=O)O)cc3)cc2C(Nc2ccc(Cl)cc2)CC1C,train,4
CC(=O)N1c2ccccc2C2(O)CC3C(=O)NC(CC(C)C)C(=O)N3C12,val,19
CC(=O)N1c2ccccc2C23CCN4CC5C(C)OCC(C5CC42O)C13,train,1
CC(=O)N1c2ccccc2N=C2CC(c3ccco3)CC(=O)C2C1c1ccco1,test,12
CC(=O)N=C(Cc1ccc2c(c1)OCO2)C(=O)NCc1ccccc1,train,7
CC(=O)N=C(Cc1ccccc1)C(=O)NCc1ccco1,train,7
CC(=O)N=C(Cc1ccccc1)C(=O)Nc1cc(C)ccc1C,val,7
CC(=O)N=C1C(=O)c2ccccc2C(=O)C1NCCc1c[nH]c2ccccc12,train,7
CC(=O)N=C1NN(C(C)=O)C(C)(c2ccc(Cl)s2)S1,train,9
CC(=O)N=C1NN(C(C)=O)C(C)(c2ccccc2)S1,train,11
CC(=O)N=C1NN(C(C)=O)C(c2ccc(Br)cc2)S1,train,9
CC(=O)N=C1NN(C(C)=O)C2(S1)C(=O)N(Cc1ccccc1)c1ccc(Br)cc12,train,9
CC(=O)N=c1sc(S(N)(=O)=O)nn1C,val,9
CC(=O)NC(C(=O)N1CC(O)CC1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)S,test,4
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,train,21
CC(=O)NC(C(=O)O)C(C)C,test,6
CC(=O)NC(C(=O)O)C(C)O,train,16
CC(=O)NC(C(=O)OC1CCC(C)(C)C2CC=C3C(=O)OCC3(O)C12C)C(C)C,train,30
CC(=O)NC(C(=O)OC1CCC(C)(C)C2CC=C3C(=O)OCC3C12C)C(C)C,train,18
CC(=O)NC(C(=O)OC1CCC(C)(C)C2CCC3=C(COC3=O)C12C)C(C)C,train,19
CC(=O)NC(C)C(=O)CCC(=O)O,train,12
CC(=O)NC(C)C(=O)CCCCC(C)C(=O)O,train,35
CC(=O)NC(C)C(=O)O,train,38
CC(=O)NC(C)COc1c(C)cccc1C,test,5
CC(=O)NC(C)Cc1cccc(C(F)(F)F)c1,train,4
CC(=O)NC(C=O)C(O)C(O)C(O)CO,val,11
CC(=O)NC(C=O)C(O)C(OS(=O)(=O)O)C(O)CO,val,1
CC(=O)NC(C=O)C(OC(C)C(=O)O)C(O)C(O)CO,train,1
CC(=O)NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,train,31
CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)C,train,10
CC(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O,val,3
CC(=O)NC(CC(=O)O)C(=O)NC1C(=O)NC(CCCN=C(N)N)C(=O)NC2CCC(O)N(C2=O)C(Cc2ccccc2)C(=O)N(C)C(Cc2ccccc2)C(=O)NC(C(C)C)C(=O)OC1C,train,1
CC(=O)NC(CC(=O)O)C(=O)O,train,63
CC(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(C=O)CCCN=C(N)N)C(C)C,train,1
CC(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CO)C(=O)O,val,13
CC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C=O)CCCN=C(N)N,train,17
CC(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)O)C(C)O)C(C)O,train,7
CC(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)Nc1ccc2c(C)cc(=O)oc2c1,train,14
CC(=O)NC(CC(C)C)C(=O)O,train,60
CC(=O)NC(CC(N)=O)C(=O)O,train,58
CC(=O)NC(CCC(=O)O)C(=O)NCCc1ccc(O)cc1,train,12
CC(=O)NC(CCC(=O)O)C(=O)O,train,71
CC(=O)NC(CCC(N)=O)C(=O)NC(CC(C)C)C(N)=O,train,1
CC(=O)NC(CCC(N)=O)C(=O)O,train,33
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,train,5
CC(=O)NC(CCCCN)C(=O)O,val,48
CC(=O)NC(CCCN(O)C(=O)C=C(C)CCO)C(=O)OCCC(C)=CC(=O)N(O)CCCC1NC(=O)C(CCCN(O)C(=O)C=C(C)CCO)NC1=O,train,1
CC(=O)NC(CCCN(O)C(=O)C=C(C)CCO)C(=O)OCCC(C)=CC(=O)N(O)CCCC1NC(=O)C(CCCN(O)C(C)=O)NC1=O,train,1
CC(=O)NC(CCCN)C(=O)O,train,22
CC(=O)NC(CCCN=C(N)N)C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1)C(C)O,train,10
CC(=O)NC(CCCN=C(N)N)C(=O)O,train,39
CC(=O)NC(CCCNC(N)=O)C(=O)O,test,10
CC(=O)NC(CCO)C(=O)O,train,1
CC(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC1CCCN(O)C(=O)C(CCCN(O)C(C)=O)NC(=O)C(CCCN)NC1=O,train,1
CC(=O)NC(CO)C(=O)O,train,37
CC(=O)NC(CS)C(=O)O,train,47
CC(=O)NC(CSC(C)=O)C(=O)O,val,1
CC(=O)NC(CSC1=CC2=C(C(=O)c3cccc(O)c3C2=O)C2(O)C(=O)C(O)C(C)(O)CC12O)C(=O)O,val,8
CC(=O)NC(CSSCC(NC(C)=O)C(=O)O)C(=O)O,val,10
CC(=O)NC(Cc1c[nH]c2ccccc(=O)c12)C(=O)O,train,11
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC1CC1,train,7
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCOc1cc(C)ccc1C(C)C,train,7
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCOc1ccccc1-c1ccccc1,train,6
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1,train,7
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Nc1nc(C)c(C)s1,train,11
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,108
CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,9
CC(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O,train,7
CC(=O)NC(Cc1c[nH]cn1)C(=O)O,train,23
CC(=O)NC(Cc1cc2ccccc2[nH]1)C(=O)NCc1ccco1,test,7
CC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)N1CC(O)CC1C(=O)NCC(=O)NC(C)C(=O)NCC(N)=O,train,13
CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccccc1)C(N)=O,train,9
CC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,49
CC(=O)NC(Cc1ccc(O)cc1)C(N)=O,train,7
CC(=O)NC(Cc1ccc2ccccc2c1)C(=O)O,train,6
CC(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)O)C(C)C,train,12
CC(=O)NC(Cc1ccccc1)C(=O)NC1CCCNC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC2CCCCC2)NC(=O)C2CCCN2C1=O,train,9
CC(=O)NC(Cc1ccccc1)C(=O)Nc1cc(C)on1,val,10
CC(=O)NC(Cc1ccccc1)C(=O)O,train,82
CC(=O)NC1(c2ccccc2)CCN(CCC(CN(C)C(=O)c2ccccc2)c2ccc(Cl)c(Cl)c2)CC1,val,5
CC(=O)NC1C(=O)CCC1=O,train,2
CC(=O)NC1C(N)OC(CO)C(O)C1O,val,7
CC(=O)NC1C(N=C(N)N)C=C(C(=O)O)OC1C(O)C(O)CO,train,9
CC(=O)NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO,val,67
CC(=O)NC1C(O)OC(CO)C(O)C1O,train,152
CC(=O)NC1C(O)OC(CO)C(O)C1OC(C)C(=O)O,train,28
CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O,train,2
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,11
CC(=O)NC1C(OC(C)C)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O,train,5
CC(=O)NC1C(OC2C=C3CC(OS(=O)(=O)O)CCC3(C)C3CCC4(C)C(C(C)CCC(=O)NCCS(=O)(=O)O)CCC4C23)OC(CO)C(O)C1O,train,2
CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(CO)C(O)C1O,train,45
CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(COC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O,train,25
CC(=O)NC1C(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)C(O)CC34C)C2(C)C)OC(COC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)C(O)C1O,train,14
CC(=O)NC1C(OC2COC(OC3CCC4(C)C5=C(CCC4C3(C)C)C3CCC(C(C)CC(=O)C=C(C)C)C3(C)CC5)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C2O)OC(CO)C(O)C1O,train,1
CC(=O)NC1C(OC2OC(CC(O)C3OC(N4CCC(=O)NC4=O)C(O)C3O)C(O)C(O)C2NC(=O)C=CCCCCCCC(C)C)OC(CO)C(O)C1O,train,1
CC(=O)NC1C(OC2OC(CC(O)C3OC(N4CCC(=O)NC4=O)C(O)C3O)C(O)C(O)C2NC(=O)C=CCCCCCCCCC(C)C)OC(CO)C(O)C1O,test,1
CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)C=CCCCCCCCC(C)C)OC(CO)C(O)C1O,train,2
CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)C=CCCCCCCCCC(C)C)OC(CO)C(O)C1O,train,1
CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)C=CCCCCCCCCCC(C)C)OC(CO)C(O)C1O,train,33
CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)C=CCCCCCCCCCCC(C)C)OC(CO)C(O)C1O,train,14
CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)C=CCCCCCCCCCCCC(C)C)OC(CO)C(O)C1O,train,1
CC(=O)NC1C(OC2OC(CC(O)C3OC(n4ccc(=O)[nH]c4=O)C(O)C3O)C(O)C(O)C2NC(=O)CCCCCCCCCCCC(C)C)OC(CO)C(O)C1O,val,1
CC(=O)NC1C(OCC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O,val,10
CC(=O)NC1C(OCc2ccccc2)OC(CO)C(O)C1O,train,26
CC(=O)NC1C(OP(=O)(O)O)OC(CO)C(O)C1O,val,1
CC(=O)NC1C(OP(=O)(O)OP(=O)(O)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)OC(CO)C(O)C1O,train,75
CC(=O)NC1C(Oc2ccc(C(C)=O)cc2)OC(CO)C(O)C1O,train,2
CC(=O)NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1O,train,4
CC(=O)NC1C(Oc2ccc3c(C)cc(=O)oc3c2)OC(CO)C(O)C1O,test,6
CC(=O)NC1C(Oc2cccc3ccccc23)OC2COC(C)(C)OC2C1O,val,8
CC(=O)NC1C(Sc2nnc(COc3ccc(C)cc3)n2C2CCCC2)OC(COC(C)=O)C(OC(C)=O)C1OC(C)=O,train,59
CC(=O)NC1C=CC(=O)O1,train,1
CC(=O)NC1CC(=O)C23C(=O)NC(Cc4c[nH]c5ccccc45)C2C(C)=C(C)C(O)C3C=CCC(C)C=C(C)C(O)C1O,train,5
CC(=O)NC1CC(NC(C)(C)C)CCC1N1CCC(Nc2ncnc3cc(C(C)(C)C)nn23)C1=O,train,10
CC(=O)NC1CCCC(C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1,val,6
CC(=O)NC1CCCN(O)C(=O)C=C(C)CCOC(=O)C(NC(C)=O)CCCN(O)C(=O)C=C(C)CCOC(=O)C(NC(C)=O)CCCN(O)C(=O)C=C(C)CCOC1=O,train,3
CC(=O)NC1CCNC(Cc2ccc(Cl)cc2)C1,train,4
CC(=O)NC1CCSC1=O,train,3
CC(=O)NC1Cc2ccc(O)c(c2)-c2nc(c[nH]2)CC(C(=O)O)NC(=O)C(Cc2ccc(O)cc2)NC1=O,test,1
CC(=O)NC1Cc2ccc(O)c(c2)-c2nc(c[nH]2)CC(C(=O)O)NC(=O)C(Cc2ccccc2)NC1=O,train,1
CC(=O)NCC(=O)N(CCc1c[nH]c2ccccc12)C1(C(=O)Nc2c(C)cccc2C)CCCCC1,train,7
CC(=O)NCC(=O)N1C2CCC1c1cc(Nc3ncc(C(F)(F)F)c(NC4CCC4)n3)ccc12,train,14
CC(=O)NCC(=O)O,train,27
CC(=O)NCC(C)CC1=C2CC3C4CC=C5CC(OC(C)=O)CCC5(C)C4CCC3(C)C2C(C)C1=O,train,82
CC(=O)NCC(C)CCC1=C(C)C2C(CC3C4CC=C5CC(O)CCC5(C)C4CCC32C)O1,train,14
CC(=O)NCC(C)CCC1=C(C)C2C(CC3C4CCC5CC(OC(C)=O)CCC5(C)C4CCC32C)O1,train,30
CC(=O)NCC(I)CC(C)=C1OC2CC3C4CC=C5CC(OC(C)=O)CCC5(C)C4CCC3(C)C2C1C,train,42
CC(=O)NCC1CN(c2ccc(-c3ccc(CNCc4c[nH]nn4)cc3)c(F)c2)C(=O)O1,train,9
CC(=O)NCC1CN(c2ccc(-c3ccc(CO)cc3)c(F)c2)C(=O)O1,train,1
CC(=O)NCC1CN(c2ccc(I)c(F)c2)C(=O)O1,train,6
CC(=O)NCC1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1,val,10
CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,val,40
CC(=O)NCC1CN(c2ccc(N3CCSCC3)c(F)c2)C(=O)O1,train,9
CC(=O)NCC1CN(c2ccc(OCC3(O)CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)c(F)c2)C(=O)O1,train,15
CC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3OP(=O)(O)O)C2O)C(N)CC1O,train,1
CC(=O)NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O,train,21
CC(=O)NCCC(c1ccccc1)c1ccccn1,train,6
CC(=O)NCCCC(=O)O,train,51
CC(=O)NCCCC(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O,train,2
CC(=O)NCCCC(NC(=O)CCC(N)C(=O)O)C(=O)O,train,1
CC(=O)NCCCC(NC(C)=O)C(=O)O,train,1
CC(=O)NCCCCC(=O)O,train,3
CC(=O)NCCCCC(N)C(=O)O,val,28
CC(=O)NCCCCCC(=O)O,train,7
CC(=O)NCCCCCCCCCC(C)(C)O,train,9
CC(=O)NCCCCCCNC(C)=O,train,4
CC(=O)NCCCCCN,train,10
CC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)Cc1ccccc1,train,1
CC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C=O,train,1
CC(=O)NCCCCCNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,2
CC(=O)NCCCCCNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,4
CC(=O)NCCCCCNC(C)=O,val,12
CC(=O)NCCCCN,train,43
CC(=O)NCCCCN=C(N)N,train,1
CC(=O)NCCCCNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,test,4
CC(=O)NCCCCNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,3
CC(=O)NCCCCNC(C)=O,train,2
CC(=O)NCCCCNCCCN,train,11
CC(=O)NCCCCNCCCNC(=O)CC(=O)O,train,1
CC(=O)NCCCCNCCCNC(=O)CCC(=O)O,val,1
CC(=O)NCCCCNCCCNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CC(=O)NCCCCNCCCNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,2
CC(=O)NCCCCNCCCNC(=O)CCCC(=O)O,test,1
CC(=O)NCCCCNCCCNC(C)=O,val,7
CC(=O)NCCCNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CC(=O)NCCCNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,3
CC(=O)NCCCNCCCCNC(=O)CC(=O)O,train,1
CC(=O)NCCCNCCCCNC(=O)CCC(=O)O,train,1
CC(=O)NCCCNCCCCNC(=O)CCCC(=O)O,val,1
CC(=O)NCCCNCCCCNCCCN,train,33
CC(=O)NCCCNCCCCNCCCNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,2
CC(=O)NCCCNCCCCNCCCNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,1
CC(=O)NCCCOc1ccc(C(=O)N2CCC(N3C(=O)CCc4ccccc43)CC2)cc1,val,3
CC(=O)NCCCS(=O)(=O)O,train,22
CC(=O)NCCN(CCN(C)C(C)=O)C(=O)c1ccccc1,train,1
CC(=O)NCCN(CCN(CCN(CCN(C)C(C)=O)C(C)=O)C(C)=O)C(=O)c1ccccc1,train,1
CC(=O)NCCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,1
CC(=O)NCCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,2
CC(=O)NCCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,2
CC(=O)NCCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,1
CC(=O)NCCN(CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O,train,1
CC(=O)NCCN(CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O,train,1
CC(=O)NCCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,2
CC(=O)NCCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,test,1
CC(=O)NCCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O,val,1
CC(=O)NCCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O,train,2
CC(=O)NCCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O,train,1
CC(=O)NCCN(CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,2
CC(=O)NCCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CC(=O)NCCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O,train,1
CC(=O)NCCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(C)=O)C(C)=O,train,2
CC(=O)NCCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CC(=O)NCCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(C)=O,test,1
CC(=O)NCCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O,val,2
CC(=O)NCCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CC(=O)NCCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1,train,5
CC(=O)NCCN(CCNC(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CC(=O)NCCO,train,3
CC(=O)NCCOc1cccc2c1N(C(=O)c1ccc3c(c1)OCO3)CCC2,train,3
CC(=O)NCCSc1c(-c2ccc(F)cc2)[nH]c2ccccc12,val,15
CC(=O)NCCc1c[nH]c2ccc(O)cc12,train,74
CC(=O)NCCc1c[nH]c2ccc(OC3OC(CO)C(O)C(O)C3O)cc12,train,1
CC(=O)NCCc1c[nH]c2ccc(OC3OC(CO)C(O)C(OP(=O)(O)O)C3O)cc12,train,2
CC(=O)NCCc1c[nH]c2ccc(OC3OC(COC(=O)c4ccccc4N)C(O)C(O)C3O)cc12,train,1
CC(=O)NCCc1c[nH]c2ccc(OC3OC(COC(=O)c4ccccc4N)C(O)C(OP(=O)(O)O)C3O)cc12,train,2
CC(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12,train,7
CC(=O)NCCc1c[nH]c2ccccc12,train,12
CC(=O)NCCc1c[nH]cn1,train,28
CC(=O)NCCc1ccc(O)c(C2C(=O)C(=O)c3c(c(O)c4c(C(=O)O)c(C(=O)O)c(O)cc4c3O)C2=O)c1,val,23
CC(=O)NCCc1ccc(O)c(O)c1,train,7
CC(=O)NCCc1ccc(O)cc1,train,17
CC(=O)NCCc1cccc2ccc(OCCCOc3ccc4cccc(CCNC(C)=O)c4c3)cc12,train,10
CC(=O)NCCc1ccccc1,train,19
CC(=O)NS(=O)(=O)c1ccc(N)cc1,train,18
CC(=O)NS(=O)(=O)c1ccc(N=c2ssc3c2-c2cc(C)ccc2N(C)C3(C)C)cc1,train,9
CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2ccccc2C(=O)O)cc1,val,10
CC(=O)Nc1c(C(=O)N2CCN(CCO)CC2)cnn1-c1ccccc1Cl,train,9
CC(=O)Nc1c(C)cc(C)c(CNC(=O)COc2ccc3c(c2)OCO3)c1C,train,14
CC(=O)Nc1c(C)ccc(CNC(=O)CSc2nc(-c3ccccc3)cs2)c1C,train,16
CC(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O,train,33
CC(=O)Nc1c(F)cc(C(=O)NC2CCC(O)CC2)cc1OC(C)c1ccccc1,train,4
CC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c1I,train,21
CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I,train,7
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,train,37
CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,train,16
CC(=O)Nc1c(N)[nH]c(=O)n(C)c1=O,test,15
CC(=O)Nc1c2sscc-2[nH]c1=O,train,3
CC(=O)Nc1c2sscc-2n(C)c1=O,train,3
CC(=O)Nc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,train,1
CC(=O)Nc1cc(N)cc(C(=O)O)c1,train,15
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)O)c1,train,29
CC(=O)Nc1cc(Oc2ccc3c(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)cccc3c2)ncn1,train,16
CC(=O)Nc1cc(Oc2ccc3c(c2)CCN3C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)ncn1,train,20
CC(=O)Nc1cc(Oc2ccc3c(nc(Nc4ccc(F)cc4F)n3C)c2C)ccn1,train,10
CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c12,train,16
CC(=O)Nc1cc([As](=O)(O)O)ccc1O,train,1
CC(=O)Nc1cc2ccccc2oc1=O,train,1
CC(=O)Nc1ccc(-c2cc(C(=O)c3ccccc3)sc2N2CCOCC2)cc1,train,14
CC(=O)Nc1ccc(-c2noc(CC3CCCN(Cc4cccc(F)c4C)C3)n2)cc1,train,3
CC(=O)Nc1ccc(Br)cc1,train,2
CC(=O)Nc1ccc(C(=O)CSc2nc(C)cs2)cc1,test,18
CC(=O)Nc1ccc(C(=O)N(C)C2(C(=O)Nc3c(C)cccc3C)CCCCC2)cc1,train,11
CC(=O)Nc1ccc(C(=O)N2CCN(c3ccc(C)cc3)CC2c2ccccc2)cc1,train,12
CC(=O)Nc1ccc(C(=O)NCCCN2CCOCC2)c(N2CCCCC2)c1,train,12
CC(=O)Nc1ccc(C(=O)NCCc2c[nH]c3ccc(C)cc23)cc1,train,7
CC(=O)Nc1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1,train,9
CC(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)cc1,train,10
CC(=O)Nc1ccc(C(=O)Nc2ccccc2N)cc1,train,11
CC(=O)Nc1ccc(C(=O)O)cc1,train,20
CC(=O)Nc1ccc(C)c(C(=O)NC(C)c2cccc3ccccc23)c1,test,14
CC(=O)Nc1ccc(C)c(Cl)c1,train,12
CC(=O)Nc1ccc(C)cc1,val,14
CC(=O)Nc1ccc(C)cc1C,train,7
CC(=O)Nc1ccc(C2=NNC(=O)CC2C)cc1,train,13
CC(=O)Nc1ccc(C=NNC(N)=S)cc1,val,5
CC(=O)Nc1ccc(CC(=O)N2CCCC(c3nc(-c4ccc(NC(C)=O)cc4)no3)C2)cc1,val,15
CC(=O)Nc1ccc(CC(=O)O)cc1,test,10
CC(=O)Nc1ccc(CCc2nc3cc(C(=O)NC(C)Cc4ccco4)ccc3[nH]2)cc1,test,10
CC(=O)Nc1ccc(Cc2ccc(NC(C)=O)cc2)cc1,train,13
CC(=O)Nc1ccc(N)cc1,test,21
CC(=O)Nc1ccc(N2CC34C=CC(O3)C(C(=O)NC3CC3)C4C2=O)cc1,test,15
CC(=O)Nc1ccc(N=Nc2cc(C)ccc2O)cc1,train,3
CC(=O)Nc1ccc(NC(=O)C=Cc2ccccc2)cc1,train,6
CC(=O)Nc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc1,train,7
CC(=O)Nc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1,train,8
CC(=O)Nc1ccc(NC(=O)Cn2c3c(c(=O)n(C4CCCCC4)c2=O)CCC3)cc1,train,19
CC(=O)Nc1ccc(NC(=O)c2cc(-c3cc(Cl)ccc3O)[nH]n2)cc1,train,1
CC(=O)Nc1ccc(NC(=O)c2nc3ccccn3c2-c2ccc(Cl)cc2)cc1,train,5
CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1,test,6
CC(=O)Nc1ccc(NC(C)=O)c(NC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c1,train,7
CC(=O)Nc1ccc(Nc2cc(C3CCC3)nc(C3CC3)n2)cc1,train,9
CC(=O)Nc1ccc(O)c(C(=O)O)c1,train,7
CC(=O)Nc1ccc(O)c(O)c1,train,41
CC(=O)Nc1ccc(O)cc1,train,62
CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,train,5
CC(=O)Nc1ccc(OC(C)=O)cc1,train,2
CC(=O)Nc1ccc(OC2(C)OC(=O)c3ccccc3O2)cc1,train,17
CC(=O)Nc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1,train,37
CC(=O)Nc1ccc(OCC(C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1,train,16
CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,train,5
CC(=O)Nc1ccc(OS(=O)(=O)O)cc1,val,20
CC(=O)Nc1ccc(OS(=O)(=O)O)cc1O,train,1
CC(=O)Nc1ccc(Oc2ccc(NC(C)=O)c(N)c2)cc1N,train,17
CC(=O)Nc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCc2c[nH]c3ccccc23)cc1,train,8
CC(=O)Nc1ccc(S(=O)(=O)N2CCCC2C(=O)O)cc1,val,7
CC(=O)Nc1ccc(S(=O)(=O)NC(CC(C)C)C(=O)O)cc1,train,5
CC(=O)Nc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1,train,10
CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,train,56
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,train,5
CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1,train,23
CC(=O)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,train,25
CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,train,18
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,train,1
CC(=O)Nc1ccc(S(N)(=O)=O)cc1,val,10
CC(=O)Nc1ccc2c(c1)CN(C(=O)c1c(F)cccc1F)C(C(=O)N1CCCC1)C2,train,14
CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2,train,16
CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,train,3
CC(=O)Nc1ccc2c(c1)c1cc(Br)ccc1n2C,train,6
CC(=O)Nc1cccc(-n2c(=O)n(C3CC3)c(=O)c3c(Nc4ccc(I)cc4F)n(C)c(=O)c(C)c32)c1,train,20
CC(=O)Nc1cccc(C(C)=NNC(=O)CN(c2cc(Cl)cc(Cl)c2)S(C)(=O)=O)c1,train,15
CC(=O)Nc1cccc(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)c1,train,16
CC(=O)Nc1cccc(NC(=O)C2CCC(C(=O)Nc3cccc(NC(C)=O)c3)CC2)c1,train,15
CC(=O)Nc1cccc(O)c1,test,30
CC(=O)Nc1cccc2c1c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O,train,9
CC(=O)Nc1cccc2ccc3c(c12)CN(Cc1ccccc1)CO3,train,5
CC(=O)Nc1ccccc1,test,17
CC(=O)Nc1ccccc1-c1cccc2c1[nH]c1ccccc12,train,7
CC(=O)Nc1ccccc1C,train,1
CC(=O)Nc1ccccc1O,train,29
CC(=O)Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,train,24
CC(=O)Nc1cnn(C2CCN(C(=O)N3CCN(C)CC3)C2)c1,train,6
CC(=O)Nc1n[nH]c(S(=O)(=O)Cc2ccc(Br)cc2)n1,train,5
CC(=O)Nc1nc(-c2cccc(NS(=O)(=O)c3cccc4c(N(C)C)cccc34)c2)cs1,train,11
CC(=O)Nc1nc(-c2ccccc2)nc2c1c(=O)oc1ccccc12,train,5
CC(=O)Nc1nc(=O)c2[nH]cnc2[nH]1,train,6
CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N(C(C)C2CC2)C3)s1,train,10
CC(=O)Nc1nc(C)c(-c2ccc(Cl)c(S(=O)(=O)NCCO)c2)s1,val,10
CC(=O)Nc1nc(C)c(S(=O)(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)s1,train,10
CC(=O)Nc1nc2c(Oc3cc(-c4ccc(C(F)(F)F)cc4)ncn3)cccc2s1,val,13
CC(=O)Nc1nc2ccc(-c3cnc(C)c(NC(=O)OC4CCCCC4)c3)cc2s1,train,16
CC(=O)Nc1ncc(S(=O)(=O)NC(=O)c2ccccc2)s1,val,10
CC(=O)Nc1ncc([N+](=O)[O-])s1,train,5
CC(=O)Nc1nnc(CCCCCc2nnc(NC(C)=O)s2)s1,train,10
CC(=O)Nc1nnc(S(N)(=O)=O)s1,test,27
CC(=O)Nc1nonc1-c1nc2ccccc2n1Cc1cccc(I)c1,train,5
CC(=O)Nc1nsc(N2CCC(C(=O)N3CCN(c4cc(C)ccc4C)CC3)CC2)n1,train,7
CC(=O)Nc1sc2c(c1C(c1ccc(OC(F)F)cc1)N1CCOCC1)CCCC2,train,9
CC(=O)OC(C(O)CC(C)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1)C(C)(C)O,train,41
CC(=O)OC(C)(C(=O)C=CC(C)(C)O)C1C(O)CC2(C)C3C=CC4C(CC(=O)C(=O)C4(C)C)C3(C)C(=O)CC12C,train,4
CC(=O)OC(C)(C)C(=O)NCC(O)(c1ccco1)c1cccs1,val,10
CC(=O)OC(C)(C)C(=O)NCC1CCN(C2CCOC2)CC1,train,5
CC(=O)OC(C)(C)C(=O)Nc1cc2c(cc1F)N(C)S(=O)(=O)N2C,train,5
CC(=O)OC(C)(C)C1CCC(C)(C2CCC3(C)C2CCC2C4(C)CCC(=O)C(C)(C)C4CCC23C)O1,train,1
CC(=O)OC(C)(C)C1CCC(C)(C2CCC3(C)C2CCC2C4(C)CCC(O)C(C)(C)C4CCC23C)O1,test,1
CC(=O)OC(C)(C)C1Cc2c(ccc3ccc(=O)oc23)O1,train,14
CC(=O)OC(C)(C)C1Oc2cc3oc(=O)ccc3cc2C1OC(=O)C(C)C,train,5
CC(=O)OC(C)(C)C1Oc2cc3oc(=O)ccc3cc2C1OC(=O)CC(C)C,train,2
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3C=CC4C(CC(=O)C(=O)C4(C)C)C3(C)C(=O)CC12C,train,96
CC(=O)OC(C)(C)C=CC(=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,37
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(=CC(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C,train,13
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(=COC(=O)C4(C)C)C3(C)C(=O)CC12C,train,2
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C,train,83
CC(=O)OC(C)(C)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C,val,34
CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C(C(C)(C)C(=O)O)C(CC(=O)O)C3(C)C(=O)CC12C,train,11
CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C,train,2
CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C,train,40
CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C,train,9
CC(=O)OC(C)(C)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C,train,10
CC(=O)OC(C)C(C)(O)C(=O)OC1CCC2(C)CC(=O)C(=C(C)C)CC2C1(C)OC(C)=O,val,24
CC(=O)OC(C)C(C)=CC(=O)OC1C(C)CC2OC1(O)C(O)C1(C)CCC(O1)C(C)(C)C=CC(C)C2=O,train,1
CC(=O)OC(C)C(C=CC(O)C(O)C1CC=CC(=O)O1)OC(C)=O,val,19
CC(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,15
CC(=O)OC(C)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,23
CC(=O)OC(C)C1C(C)(O)CC(=O)C23OC12C(=O)c1ccc(-c2ccc4c(c2O)C(O)C25OC2(C4=O)C(C(C)OC(C)=O)C(C)(O)CC5=O)c(O)c1C3O,train,8
CC(=O)OC(C)C[N+](C)(C)C,val,3
CC(=O)OC(C1CC=CC(=O)O1)C1CC1C(=O)C(C)OC(=O)C=Cc1ccc(O)cc1,train,3
CC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,7
CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,40
CC(=O)OC(CC(C)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1)C1OC1(C)C,test,64
CC(=O)OC(CC(C)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1=O)C1OC1(C)C,train,17
CC(=O)OC(CC(C)C1C(=O)C(O)C2(C)C3CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35CCC12C)C1OC1(C)C,train,136
CC(=O)OC(CC1(C)C(C)CCC(=O)C1C)C(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O,train,5
CC(=O)OC(CC1C(C=O)CCC2C1(C)CCC1C(C)(C)CCCC12C)C1=CC(=O)OC1O,test,1
CC(=O)OC(CC1C=C(C)C(=O)O1)C(C)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C12COC(=O)C2,train,15
CC(=O)OC(CCCC=CC=CC=CC=CC=Cc1ccc(OC2OC(COC3OC(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(O)C2O)cc1)C(=O)O,train,1
CC(=O)OC(CCCC=CC=CC=CC=CC=Cc1ccc(OC2OC(COC3OC(C)C(O)C(OC4OC(COC(=O)C=Cc5ccccc5)C(O)C(O)C4O)C3O)C(O)C(O)C2O)cc1)C(=O)O,train,1
CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1,train,38
CC(=O)OC(CCCCCCCCCC(C)O)Cc1cc(O)cc(O)c1C(=O)O,train,8
CC(=O)OC(CCCCc1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1,train,13
CC(=O)OC(CCCCc1ccc(O)c(O)c1)CCc1ccc(O)cc1,train,13
CC(=O)OC(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC(C)=O,train,13
CC(=O)OC(CCc1ccccc1)Cc1cc(=O)c2c(o1)OC1(C)CCC(C(C)C)C2C1,train,4
CC(=O)OC(COC1OC(CO)C(O)C(O)C1O)C1(C)C=C2CCC3C(C)(C)C(O)CCC3(C)C2CC1,train,17
CC(=O)OC1(C(=O)CO)CCC2C3CC=C4CC(=O)CCC4(C)C3C(O)CC21C,train,6
CC(=O)OC1(C(C)=O)CCC2C3=C(C4=C(CC3)CC(=O)CC4)C(c3ccc(N(C)C)cc3)CC21C,train,2
CC(=O)OC1(C(C)=O)CCC2C3=CC(C)=C4CC(=O)CCC4(C)C3CCC21C,test,29
CC(=O)OC1(C(C)=O)CCC2C3=CC(C)=C4CC(=O)CCC4C3CCC21C,val,5
CC(=O)OC1(C(C)=O)CCC2C3=CC(Cl)=C4CC(=O)C5CC5C4(C)C3CCC21C,test,7
CC(=O)OC1(C(C)=O)CCC2C3=CC(Cl)=C4CC(=O)CCC4(C)C3CCC21C,train,5
CC(=O)OC1(C(C)=O)CCC2C3CC(C)=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,train,8
CC(=O)OC1(C(C)=O)CCC2C3CC(C)=C4CC(=O)CCC4(C)C3CCC21C,test,34
CC(=O)OC1(C)C(=O)C2=COC3(C=C2C(=C2C(=O)C(C)(OC(C)=O)C(=O)C4=COC5(CCCC(C)O5)CC42)C1=O)CCCC(C)O3,train,2
CC(=O)OC1(C)C(OC(=O)C2(C)OC2C)CCC2(C)CC(=O)C(=C(C)C)CC21,train,8
CC(=O)OC1(C)CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1,train,11
CC(=O)OC1(C)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,25
CC(=O)OC1(CO)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21,test,5
CC(=O)OC12C(O)C(C)C3(O)C4=C(CC(CO)=CC3C1C2(C)C)C(=O)C(C)C4,train,1
CC(=O)OC12CC(C)C(O)C1C=C(COC1OC(CO)C(O)C(O)C1O)CCC1C(=CC(C)C2=O)C1(C)C,train,14
CC(=O)OC12CC(C)C(OC(=O)c3ccccc3)C1C=C(C)C(OC(=O)c1ccccc1)CC(=O)C(C)(C)C=CC(C)C2=O,train,8
CC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C,train,6
CC(=O)OC12CCC(C)=CCC13CCC2C(C)(C=CC=C(C)C(=O)OC1OC(CO)C(O)C(O)C1O)OC3=O,train,58
CC(=O)OC12COC1CC(O)C1(C)C(=O)C(=O)C3C(C)C(O)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C,test,90
CC(=O)OC12COC1CC(O)C1(C)C(=O)C(=O)C3C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C,train,100
CC(=O)OC12COC1CC(O)C1(C)C(=O)C(=O)C3C(C)C(OC(=O)C(O)C(NC(=O)c4ccccc4)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C,train,61
CC(=O)OC12COC1CC(OC1OCC(O)C(O)C1O)C1(C)C(=O)C(=O)C3C(C)C(OC(=O)C(O)C(NC(=O)c4ccccc4)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C,train,20
CC(=O)OC1=C(C)CC(C)CC=CC2C3OC3(C)C(C)C3C(Cc4c[nH]c5ccccc45)NC(=O)C23C(=O)C=CC1=O,train,2
CC(=O)OC1=C2C(C)C(O)CC(O)(C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C1=O)C2(C)C,train,110
CC(=O)OC1=C2C(C)C(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)CC(O)(C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C1=O)C2(C)C,train,148
CC(=O)OC1C(=O)C(C)=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12,train,33
CC(=O)OC1C(=O)C2(C)C(CCC3(C)C(c4ccoc4)OC(=O)C4OC432)C23COC(=O)CC2OC(C)(C)C13,train,20
CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CC(=O)CC(C)C(=O)O)C12C,train,83
CC(=O)OC1C(=O)C2=C(C(=O)CC3C(C)(C)C(=O)CCC23C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C,train,38
CC(=O)OC1C(=O)C2=C(C(=O)CC3C2(C)CCC(O)C3(C)C)C2(C)C(=O)CC(C(C)CCC(=O)O)C12C,train,39
CC(=O)OC1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1,train,1
CC(=O)OC1C(=O)c2c(O)cc(O)cc2OC1c1ccccc1,train,2
CC(=O)OC1C(C)=CC(=O)C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)C(OC(=O)c3ccccc3)C12,train,7
CC(=O)OC1C(C)C(C)OC2(C(C)C3OC(=O)C2(C)C(=O)C3C)C1C,train,3
CC(=O)OC1C(C)C(O)C2C1C=C(C(=O)O)C1CC3C(C12)C1C(=O)OC2CCC3(C)OC1(O)C2C,train,38
CC(=O)OC1C(C)C2(O)C3=C(CC(CO)=CC2C2C(C)(C)C12OC(=O)C(C)C)C(=O)C(C)C3,test,1
CC(=O)OC1C(C)C2C(OC3OC(CO)C(O)C(O)C3O)OC=C(C(=O)O)C2C1OC(=O)c1ccccc1,train,15
CC(=O)OC1C(C)CC2(O)C1C(OC(=O)c1ccccc1)C13COC(C)(C2OC(C)=O)C1C1C(CC3OC(=O)c2ccccc2)C1(C)C,train,2
CC(=O)OC1C(C)CN(C)C2Cc3c[nH]c4cccc(c34)C12,train,9
CC(=O)OC1C(C)OC(OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(COC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C1O,train,19
CC(=O)OC1C(C)OC(OC2C(c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)OC(CO)C(O)C2O)C(O)C1O,train,1
CC(=O)OC1C(C)OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(OC(=O)C=Cc2ccccc2)C1OC(C)=O,train,18
CC(=O)OC1C(C)OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(OC(C)=O)C1OC(=O)C=Cc1ccccc1,train,26
CC(=O)OC1C(C)OC(OCC2OC(OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(OC3OC(C)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(O)C2O)C(O)C1O,test,18
CC(=O)OC1C(C)OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C1OC(C)=O,train,10
CC(=O)OC1C(C)OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c2=O)C(O)C1O,train,12
CC(=O)OC1C(C)OC(c2ccc3c(c2O)C(O)C24OC2(C3=O)C2(O)C(=O)C=C(C)CC2(O)CC4O)CC1OC(=O)C=CC=CC=CC=CC(=O)Nc1c(O)c2ccc(O)cc2oc1=O,val,1
CC(=O)OC1C(C)OC(n2cc(F)c(N)nc2=O)C1OC(C)=O,train,9
CC(=O)OC1C(CO)OC(CO)(OC2OC(COC(=O)C=Cc3ccccc3)C(O)C(O)C2O)C1O,train,27
CC(=O)OC1C(CO)OC(n2cnc3c(N)ncnc32)C1OC(C)=O,train,3
CC(=O)OC1C(O)C(C)(O)C(C=CC(=O)O)C2(C)CCCC(C)(C)C12,train,16
CC(=O)OC1C(O)C(C)=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C12,train,18
CC(=O)OC1C(O)C(C)=CC2C(OC(=O)c3ccccc3)C(C)CC2(OC(C)=O)C(OC(C)=O)C(C)C=CC(C)(C)C1OC(C)=O,train,17
CC(=O)OC1C(O)C(C)OC(OC2C(OC3CC(O)CC4=CCC5C6CC7OC8(CCC(C)CO8)C(C)C7C6(C)CCC5C43C)OC(C)C(O)C2O)C1O,train,83
CC(=O)OC1C(O)C(C)OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)OC(C(=O)O)C(O)C2O)C1O,train,5
CC(=O)OC1C(O)C(C)OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C1OC(=O)C=Cc1ccccc1,train,1
CC(=O)OC1C(O)C(C)OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c2=O)C1O,test,12
CC(=O)OC1C(O)C(CO)OC(O)C1OC(=O)C=Cc1ccc(O)cc1,train,24
CC(=O)OC1C(O)C(CO)OC(Oc2ccc(COC(=O)CC(O)(CC(C)C)C(=O)OCc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)cc2)C1O,train,1
CC(=O)OC1C(O)C(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)OC(C)C1OC(=O)C=Cc1ccccc1,train,14
CC(=O)OC1C(O)C2C(C)C3=CC(=O)OC3(O)CC2C2(C)CCCC(C)(CO)C12,train,27
CC(=O)OC1C(O)C2OC3C=C(C)C(O)CC3(CO)C1(C)C21CO1,train,6
CC(=O)OC1C(O)C2OC3CC(C)C(=O)C(=O)C3(CO)C1(C)C21CO1,train,20
CC(=O)OC1C(O)C=C2CCN3Cc4cc5c(cc4C1C23)OCO5,train,4
CC(=O)OC1C(O)CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC1C,train,1
CC(=O)OC1C(O)CC(OC2OC(CO)C(O)C(O)C2O)C2CCC3C(=O)OC(c4ccoc4)CC3(C)C21,test,9
CC(=O)OC1C(O)CC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C1(C)C,train,13
CC(=O)OC1C(O)CC2(C)C(CCC(C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C1(C)C,train,9
CC(=O)OC1C(O)CC2(C)C(CCC3(C)C2CC=C2C4C5(CCC(COC6OC(CO)C(O)C(O)C6O)(OC5=O)C4(C)O)C(O)CC23C)C1(C)C,train,8
CC(=O)OC1C(O)CC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)O)CCC23C)C1(C)C,train,9
CC(=O)OC1C(O)COC(OC2CCC34CC35CCC3(C)C(C6(C)CCC(C(C)(C)O)O6)C(O)CC3(C)C5CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)C1O,train,31
CC(=O)OC1C(O)COC(OC2CCC34CC35CCC3(C)C(C6(C)CCC(C(C)(C)O)O6)C(O)CC3(C)C5CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)C1OC(C)=O,train,111
CC(=O)OC1C(OC(=O)C(C)C)C2(C)OC3(CCC2(C)C2CCCC4(CO4)C12C)COC(=O)C3,test,25
CC(=O)OC1C(OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C,train,43
CC(=O)OC1C(OC(=O)c2ccc(=O)n(C)c2)CC(C)C23OC(C)(C)C(C(OC(=O)c4ccc(=O)n(C)c4)C(=O)C12COC(=O)C(C)C)C3OC(C)=O,train,1
CC(=O)OC1C(OC(=O)c2ccc(C)cc2)C(COC(=O)c2ccc(C)cc2)OC1n1cc(I)c(=O)[nH]c1=O,train,6
CC(=O)OC1C(OC(=O)c2ccccc2)C2C(=C(C)CCC2(C)C)C23CCC(C)(C2)C(=O)CC13,val,10
CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CC(=O)CC2(C)C23CCC(C)(C2)C(O)CC13,train,5
CC(=O)OC1C(OC(=O)c2ccccc2)C2C(C)(C)CCC(OC(C)=O)C2(C)C23CCC(C)(C2)C(=O)CC13,train,7
CC(=O)OC1C(OC(=O)c2ccccc2)C=CC(O)C1(O)COC(=O)c1ccccc1,train,35
CC(=O)OC1C(OC(C)=O)C(C)(C)C=CC(C)(O)C(=O)C2(O)CC(C)(OC(C)=O)C(OC(C)=O)C2C2OC(=O)CCC2(OC(C)=O)C1OC(=O)C(C)C,val,2
CC(=O)OC1C(OC(C)=O)C(C)(C)C=CC(C)(O)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)C(OC(C)=O)C2C2OC(=O)CCC2(OC(C)=O)C1OC(=O)C(C)C,train,2
CC(=O)OC1C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(O)CC(C)(OC(C)=O)C(OC(C)=O)C2C2OC(=O)CCC2(OC(=O)C(C)C)C1OC(=O)C(C)C,train,2
CC(=O)OC1C(OC(C)=O)C(C)(C)C=CC(C)C(=O)C2(OC(C)=O)CC(C)(OC(C)=O)C(O)C2C2OC(=O)CCC2(OC(C)=O)C1OC(=O)C(C)C,val,1
CC(=O)OC1C(OC(C)=O)C2(C)C(C(O)C3C2C(C)C=C2OC(=O)C(C)(O)C23C)C2C(=O)C(O)C3CC4OC4C(OC(C)=O)C3(C)C12,train,55
CC(=O)OC1C(OC(C)=O)C2(C)C(C(OC(C)=O)C3C2C(C)C=C2OC(=O)C(C)(O)C23C)C2C(=O)C(O)C3CC4OC4C(OC(C)=O)C3(C)C12,test,31
CC(=O)OC1C(OC2C(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)OCC(O)C2O)OCC(O)C1O,train,1
CC(=O)OC1C(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)OC(C)C(OC(=O)C=Cc2ccccc2)C1OC(=O)C=Cc1ccccc1,train,12
CC(=O)OC1C(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)OC(C)C(OC(=O)C=Cc2ccccc2)C1OC(C)=O,train,21
CC(=O)OC1C(OC2CCC34CC35CCC3(C)C(C6(C)CCC(C(C)(C)O)O6)C(O)CC3(C)C5CC(O)C4C2(C)C)OCC(O)C1O,test,19
CC(=O)OC1C(OC2CCC34CC35CCC3(C)C(C6(C)CCC(C(C)(C)O)O6)C(O)CC3(C)C5CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)OCC(O)C1O,train,46
CC(=O)OC1C(OC2OC=CC3C(OC4OC(C)C(O)C(OC(C)=O)C4OC(=O)C=Cc4ccc(O)cc4)C4OC4(CO)C23)OC(CO)C(O)C1O,train,13
CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(CO)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,train,66
CC(=O)OC1C(OCCc2ccc(O)c(O)c2)OC(COC2OC(CO)C(O)C(O)C2O)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1OC1OC(C)C(O)C(O)C1O,train,30
CC(=O)OC1C(Oc2cc3oc(C)cc(=O)c3c(O)c2C)OC(CO)C(O)C1O,train,1
CC(=O)OC1C(Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)OC(CO)C(O)C1O,train,15
CC(=O)OC1C(c2ccc(=O)oc2)C2(C)CCC3C(CCC4(O)CC(O)CCC34C)C23OC13,train,62
CC(=O)OC1C(c2ccc(=O)oc2)C2(C)CCC3C(CCC4CC(O)CCC43C)C23OC13,train,45
CC(=O)OC1C(c2ccccc2)CCC(c2ccccc2)C1O,val,13
CC(=O)OC1C(c2ccccc2)CCC(c2ccccc2)C1OC(C)=O,train,20
CC(=O)OC1C2(O)CC(C)C(OC(=O)c3ccccc3)C2C(OC(=O)CO)C2(OC(C)=O)CC3C(=O)C(C)(C)CC3C1(C)C2OC(C)=O,train,5
CC(=O)OC1C2C(=O)C3C(=O)c4c(O)cc(C)cc4C(=O)C34C3C(=O)C5C(=O)c6c(O)cc(C)cc6C(=O)C52C(C3O)C14,val,1
CC(=O)OC1C2C(CC(C)C3=CCC(=O)C31C)OC(=O)C2C,train,13
CC(=O)OC1C2C(OC(=O)Cc3ccccc3)C(C)CC2(OC(C)=O)C(=O)C(C)=CC2C(CCC13CO3)C2(C)C,train,41
CC(=O)OC1C2C(OC(=O)c3ccccc3)C(C)CC2(O)C(OC(C)=O)C2(C)C3CC(C)(C)C(=O)C3(OC(C)=O)CC12C,train,9
CC(=O)OC1C2C3CC4C5=Nc6ccccc6C51CC2N4C(C)C3C=O,train,43
CC(=O)OC1C2CCC3C(C)(O)C4C5OC5C(C)(C)C4(O)C(O)CC13CC2(C)O,train,15
CC(=O)OC1C2CCC3C(C)(O)C4CC(O)C(C)(C)C4(O)C(O)CC13CC2(C)O,val,25
CC(=O)OC1C2OC2C2=CC(=O)C3(CC2(C)C1C)OC3(C)C,train,12
CC(=O)OC1C2OC2C2=CC(=O)C3(CC2(C)C1C)OC3(C)C=O,train,9
CC(=O)OC1C2c3c(ccc4c3OC(c3ccccc3)CC4=O)OC2OC1(C)C,train,57
CC(=O)OC1C=C(C(=O)O)C2(CO)CCC(C)C(C)(CCc3ccoc3)C2C1,train,6
CC(=O)OC1C=C(C)C2=C(C(C)CC2=O)C2OC(=O)C(C)C12,train,2
CC(=O)OC1C=C(CO)C(=O)C(OC(=O)CC(C)C)C1C(C)C,train,19
CC(=O)OC1C=C2C(CCC3(C)C2(O)CCC2Cc4c([nH]c5ccccc45)C23C)OC1C(C)(C)O,train,9
CC(=O)OC1C=C2CCN3Cc4cc5c(cc4C(C1OC(C)=O)C23)OCO5,train,5
CC(=O)OC1C=CC23CCN(Cc4cc5c(cc42)OCO5)C3C1,val,1
CC(=O)OC1C=CC23c4cc5c(cc4COC2(O)CN(C)C3C1)OCO5,test,1
CC(=O)OC1C=CC23c4cc5c(cc4COC2CNC3C1)OCO5,train,1
CC(=O)OC1C=CC2C3Cc4ccc(O)c5c4C2(CCN3C)C1O5,train,3
CC(=O)OC1C=COC(C)C1OC(C)=O,test,2
CC(=O)OC1CC(=O)C2(C)C(CCC3(C)C2CCC2C4(C)CCC(C(C)C)=C4CCC23C)C1(C)C,train,1
CC(=O)OC1CC(=O)C2(C)C3CC4=C(OC(C)CC4=O)OC3(C)CCC2C1(C)C,train,6
CC(=O)OC1CC(=O)OC(C)(C)C2CC(=O)C3(C)C(CCC4(C)C(c5ccoc5)OC(=O)C5OC543)C12C,train,70
CC(=O)OC1CC(=O)OC(CCC2C(C)C=CC3=CC(C)CC(O)C32)C1,test,1
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,4
CC(=O)OC1CC(C)(C(=O)O)CC2=C3CC(=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)CCC21C,train,11
CC(=O)OC1CC(C)(C)C(=C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC23OC2(C)CC(O)CC3(C)C)C(C)(O)C1,train,43
CC(=O)OC1CC(C)(C)C(=C=CC(C)=CC=CC=CC=C(C)C=C2C=C(C=CC34OC3(C)CC(O)CC4(C)C)C(=O)O2)C(C)(O)C1,train,3
CC(=O)OC1CC(C)=C2C(C=C(C)C(=O)O)CCC(C)C21,train,1
CC(=O)OC1CC(C)=CCCC(C)=CC(O)CC2=CC(OC2=O)C1C(C)C,test,1
CC(=O)OC1CC(C)C(O)(CCC2=CC(=O)OC2)C2(C)CCCC(C)(C)C12,train,7
CC(=O)OC1CC(C)C2(CCC3(CC(=O)OC3O)O2)C2(C)CCCC(C)(C)C12,train,3
CC(=O)OC1CC(C)OC2OC3CC4CCC5C(CCC6(C)C(C7=CC(=O)OC7)CCC56O)C4(C=O)CC3OC12O,train,3
CC(=O)OC1CC(C)c2c(cc(C(=O)O)c(O)c2O)C1C(C)CCC=C(C)C,train,1
CC(=O)OC1CC(CCC(=O)N=C2C(=O)CCC2=O)=CO1,train,1
CC(=O)OC1CC(O)(C(C)C)C2C(OC(=O)c3ccc(O)cc3)C=C(C)C(=O)CC12C,train,24
CC(=O)OC1CC(O)(C(C)C)C2C(OC(=O)c3ccc(O)cc3)CC(C)=CCC12C,train,18
CC(=O)OC1CC(O)(C(C)C)C2C(OC(=O)c3ccc(O)cc3)CC3(C)OC3CC12C,test,6
CC(=O)OC1CC(O)C(C)(C)C2CC(OC(C)=O)C3(C)C(CCC4(C)C(c5ccoc5)C(=O)C5OC543)C12C,train,9
CC(=O)OC1CC(O)C(C)(C)C2CC(OC(C)=O)C3(C)C(CCC4(C)C(c5ccoc5)OC(=O)C5OC543)C12C,train,4
CC(=O)OC1CC(O)C(C)=C2C3OC(=O)C(C)C3CCC21C,train,1
CC(=O)OC1CC(O)C(C)=CCC2C(C=C1CO)OC(=O)C2C,train,2
CC(=O)OC1CC(O)C2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)C(=O)C4OC423)C1(C)C,train,9
CC(=O)OC1CC(O)C23COC(O)C1(C)C2CC(O)C1(C)C3C(=O)C(=O)C2(C)C(c3ccoc3)CC3OC321,train,3
CC(=O)OC1CC(O)C23COC(O)C1(C)C2CC(O)C1(C)C3C(=O)C(OC(C)=O)C2(C)C(c3ccoc3)CC3OC321,train,40
CC(=O)OC1CC(O)C23COCC1(C)C2CC(O)C1(C)C3C(=O)C(O)C2(C)C(c3ccoc3)CC3OC321,train,2
CC(=O)OC1CC(OC(C)=O)C(C)(C)C=CC(C)C(OC(C)=O)C2(O)CC(C)C(OC(=O)c3ccccc3)C2C=C1C,train,11
CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(=O)C3(C)C2CCC2(C)C(C(=O)O)OC(=O)C4OC423)C1(C)C,train,20
CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(=O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C,train,10
CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(O)C3(C)C2CCC2(C)C(C4=CC(=O)OC4O)CC4OC423)C1(C)C,train,14
CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C,train,10
CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(=O)C(O)C(C)C)C3(C)C4=CCC(c5ccoc5)C4(C)C(OC(C)=O)CC32)C1(C)C,train,1
CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)C(=O)C4OC423)C1(C)C,train,7
CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C,test,11
CC(=O)OC1CC(OC(C)=O)C2(C)C(CC(OC(C)=O)C3(C)C4=CC(=O)OC(c5ccoc5)C4(C)CCC32)C1(C)C,train,9
CC(=O)OC1CC(OC(C)=O)C2(C)C(CCC3(C)C2CCC2C4(C)CCC(C(C)(C)O)C4CCC23C)C1(C)C,train,3
CC(=O)OC1CC(OC(C)=O)C2(C)C(CCC34OC3C3=C(C)C(=O)OC3CC42)C1(C)C,train,6
CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1O,train,49
CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,val,54
CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(O)CC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,train,18
CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1O,val,1
CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,train,57
CC(=O)OC1CC(OC2CCC3(C#N)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1OC(C)=O,train,45
CC(=O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1CO,test,7
CC(=O)OC1CC2(C)C(C(C)=O)CCC2C2CC=C3CC(=O)CCC3(C)C12,train,18
CC(=O)OC1CC2(C)C(CC(O)C3C4(C)CCC(O)C(C)C4CCC32C)C1=C(CCC=C(C)C)C(=O)O,test,6
CC(=O)OC1CC2(C)C(CC1O)C(=O)C=C1C2CCC2(C)C(C(C)(O)C(O)CCC(C)(C)O)CCC12O,train,37
CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc(C=O)c(C=O)c2O3)C(C)(C)C1OC(C)=O,train,2
CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C(C)(C)C1O,train,6
CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C(C)(C)C1OC(C)=O,train,1
CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc4c(c2O3)CN(C(CCC(=O)O)C(=O)O)C4=O)C(C)(C)C1OC(C)=O,train,11
CC(=O)OC1CC2(C)C(CCC(C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C(C)(C)C1O,val,26
CC(=O)OC1CC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)O)CCC23C)C(C)(C)C1O,train,9
CC(=O)OC1CC2(C)C(CCC3(C)C2CCC2C4(C)CCC(C)(C)C(=O)C4CCC23C)C(C)(C)C1=O,train,2
CC(=O)OC1CC2(C)C(CCC3(C)C2CCC2C4(C)CCC(C)(C)C(O)C4CCC23C)C(C)(C)C1O,train,2
CC(=O)OC1CC2(C)C(CCC3C4(C)C=CC(=O)C(C)C4C(OC(C)=O)C(=O)C32C)C1=C(CCC=C(C)C)C(=O)O,train,14
CC(=O)OC1CC2(C)C(CCC3C4(C)CCC(=O)C(C)C4C(=O)C(=O)C32C)C1=C(CCC=C(C)C)C(=O)O,train,12
CC(=O)OC1CC2(C)C(CCC3C4(C)CCCC(C)(C)C4C(OC(C)=O)CC32C)C2(C)CCC(C(C)(C)O)C12,train,1
CC(=O)OC1CC2(C)C(O)CC(C)=CC(OC(=O)c3ccc(O)cc3)C2C1(O)C(C)C,train,6
CC(=O)OC1CC2(C)C(c3ccoc3)CC3OC32C2(C)C(=O)C(=O)C3C(C)(C)C(=O)C=CC3(C)C12,val,33
CC(=O)OC1CC2(C)C3(CO3)C1OC1C=C(C)CC(O)C12CO,train,5
CC(=O)OC1CC2(C)C3(CO3)C1OC1CC(C)C(=O)C(=O)C12CO,train,17
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,10
CC(=O)OC1CC2(C)C3CC(O)C4C(C)C(=O)C=CC45CC35CCC2(C)C1C(C)C(=O)C(=O)C(C)C(C)CO,train,2
CC(=O)OC1CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(O)C4(C)C)C3(C)CCC2(C)C1C(C)(O)C(=O)CCC(C)(C)O,train,33
CC(=O)OC1CC2(C)C3CCC4C(C)C(=O)C=CC45CC35CCC2(C)C1C(C)C(=O)C(=O)C(C)C(C)C,train,2
CC(=O)OC1CC2(C)C3CCC4C(C)C(=O)C=CC45CC35CCC2(C)C1C(C)C(=O)C(=O)C(C)C(C)CO,train,4
CC(=O)OC1CC2(C)C3CCC4C(C)C(=O)CCC45CC35CCC2(C)C1C(C)C(=O)C(=O)C(C)C(C)CO,train,4
CC(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(O)C(OC(C)=O)C(=C1C)C2(C)C,train,53
CC(=O)OC1CC2(O)C3CCC4CC(O)CCC4(C)C3CCC2(C)C1c1ccc(=O)oc1,train,46
CC(=O)OC1CC2(O)C3CCC4CC(OC5CC(O)C(OC6CC(O)C(OC7CC(O)C(O)C(C)O7)C(C)O6)C(C)O5)CCC4(C)C3CCC2(C)C1C1=CC(=O)OC1,train,38
CC(=O)OC1CC2(OC(C)=O)C3CCC4CC(O)CCC4(C)C3CCC2(C)C1C1=CC(=O)OC1,train,14
CC(=O)OC1CC23CC(C)(O)C(CCC2C(C)(O)C2C4OC4C(C)(C)C12O)C3O,val,12
CC(=O)OC1CC23CC24CCC(OC2OCC(O)C(O)C2O)C(C)(C)C4CC=C3C2(C)CC3OC4(CC(C)C3C12C)OCC1(C)OC14,test,12
CC(=O)OC1CC23CC24CCC(OC2OCC(O)C(O)C2O)C(C)(C)C4CCC3C2(C)C(O)C34OC(CC(C)C3C12C)C(C(C)(C)O)O4,train,43
CC(=O)OC1CC23CC24CCC(OC2OCC(O)C(O)C2O)C(C)(C)C4CCC3C2(C)CC3OC4(CC(C)C3C12C)OCC1(C)OC14,train,44
CC(=O)OC1CC2C(=CC(C)C(=O)C3(O)CC(C)C(OC(=O)c4ccccc4)C3C=C1C)C2(C)C,train,15
CC(=O)OC1CC2C(C)(C)C(=O)C3OC3C2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C,train,9
CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(=CC(=O)C3c3ccoc3)C12C,train,6
CC(=O)OC1CC2C(C)(C)C(=O)C=CC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C,val,6
CC(=O)OC1CC2C(C)(C)C(=O)CCC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C,train,8
CC(=O)OC1CC2C(C)(C)C(O)C=CC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C,train,6
CC(=O)OC1CC2C(C)(C)C(O)CC(OC(C)=O)C2(C)C2CCC3(C)C(=CCC3C(CO)CC(O)C3OC3(C)C)C12C,train,1
CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3(C)C(=CC(=O)OC3c3ccoc3)C12C,train,9
CC(=O)OC1CC2C(C)(C)C(O)CCC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C,test,5
CC(=O)OC1CC2C(C)(C)OC(=O)CCC2(C)C2CCC3(C)OC4(CC3C12C)c1ccccc1N1C(=O)C2(CC2)NC14,test,1
CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)CCl,train,18
CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C1(O)COC(=O)CC(C)C,train,15
CC(=O)OC1CC2C(COC(=O)CC(C)C)=COC(OC(=O)CC(C)C)C2C12CO2,train,27
CC(=O)OC1CC2C3(C)CC(O)C(C4(C)CCC(C(C)(C)O)O4)C3(C)CCC23CC32CCC(OC3OCC(O)C(O)C3O)C(C)(C)C12,train,2
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,11
CC(=O)OC1CC2C3(C)CCCC(C)(C)C3CCC2(C)C2CC=C3C(=O)OC(O)C3C12C,train,1
CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1N1CCCCC1,train,8
CC(=O)OC1CC2OC2(C)CCC2C(C=C1CO)OC(=O)C2C,val,2
CC(=O)OC1CC2OCC2(OC(C)=O)C2C(OC(C)=O)C3(C(C)(C)O)CC(OC(=O)C=Cc4ccccc4)C(C)=C3C(OC(=O)c3ccccc3)C(OC(C)=O)C12C,train,2
CC(=O)OC1CCC(C)C2(C)C(OC(C)=O)c3c(C)coc3C(=O)C12,train,13
CC(=O)OC1CCC(C)OC12OC=C1C(=O)C(C)(OC(C)=O)C(=O)C(=O)C1C2OC(C)=O,val,6
CC(=O)OC1CCC2(C)C(=CC=C3C2CCC2(C)C3CCC2C(C)C=CC(C)C(C)C)C1(C)C,train,15
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)=O)CCC32)C1,train,3
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(c4cccnc4)=CCC32)C1,train,4
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3OC(CCC(C)CN(C(C)=O)C(C)=O)=C(C)C32)C1,train,24
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3OC32C(C)OC(C)=O)C1,train,3
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C3CC3OC4(CCC(C)CN4)C(C)C32)C1,test,9
CC(=O)OC1CCC2(C)C(C1)C(OC(C)=O)CC1C2CC2C3CN4CC(C)CCC4C(C)C3CCC21O,test,2
CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(O)C2(C)C(C(C)CCCC3COC3)CCC12,train,1
CC(=O)OC1CCC2(C)C(C1)CC(OC(C)=O)C1C2CC(OC(C)=O)C2(C)C(C(C)CCC(=O)O)CCC12,train,6
CC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C,train,6
CC(=O)OC1CCC2(C)C(CC(OC(C)=O)C3(C)C4=CC(=O)OC(c5ccoc5)C4(C)CCC23)C1(C)C,train,17
CC(=O)OC1CCC2(C)C(CCC(C)C23Cc2c(O)cc(C=O)c(C=O)c2O3)C1(C)C,train,1
CC(=O)OC1CCC2(C)C(CCC(C)C23Cc2c(O)cc(CO)c(C=O)c2O3)C1(C)C,test,1
CC(=O)OC1CCC2(C)C(CCC(C)C23Cc2c(O)cc4c(c2O3)CN(C(CCC(=O)O)C(=O)O)C4=O)C1(C)C,test,14
CC(=O)OC1CCC2(C)C(CCC(C)C23Cc2c(O)cc4c(c2O3)CNC4=O)C1(C)C,train,1
CC(=O)OC1CCC2(C)C(CCC(C)C23Cc2c(O)cc4c(c2O3)COC4=O)C1(C)C,train,1
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O,val,25
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)N5CCOCC5)CCC4(C)CCC23C)C1(C)C,test,3
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)NCc5ccccc5)CCC4(C)CCC23C)C1(C)C,train,6
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc(C)cc5)CCC4(C)CCC23C)C1(C)C,test,7
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc(Cl)c(Cl)c5)CCC4(C)CCC23C)C1(C)C,train,5
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc(N=Nc6ccccc6)cc5)CCC4(C)CCC23C)C1(C)C,train,5
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccc([N+](=O)[O-])cc5)CCC4(C)CCC23C)C1(C)C,train,4
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5cccc([N+](=O)[O-])c5)CCC4(C)CCC23C)C1(C)C,train,5
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5cccc6ccccc56)CCC4(C)CCC23C)C1(C)C,train,5
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccccc5)CCC4(C)CCC23C)C1(C)C,train,5
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccccc5C)CCC4(C)CCC23C)C1(C)C,val,5
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccccc5Cl)CCC4(C)CCC23C)C1(C)C,train,6
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccccc5O)CCC4(C)CCC23C)C1(C)C,train,7
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccccc5[N+](=O)[O-])CCC4(C)CCC23C)C1(C)C,train,4
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)Nc5ccccn5)CCC4(C)CCC23C)C1(C)C,train,2
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)OC5CCCCC5C)CCC4(C)CCC23C)C1(C)C,train,4
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)OCC5CCCN6CCCCC56)CCC4(C)CCC23C)C1(C)C,train,4
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(=O)C=C2C4CC(C)(C(=O)OCCN5CCCCC5)CCC4(C)CCC23C)C1(C)C,train,1
CC(=O)OC1CCC2(C)C(CCC3(C)C2C(O)C=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O,train,1
CC(=O)OC1CCC2(C)C(CCC3(C)C2C=C(C)C2(C)C(=O)C(C)C(=O)C23C(=O)O)C1(C)C,train,3
CC(=O)OC1CCC2(C)C(CCC3(C)C2CC(O)C2C(C4(C)CCC(C(C)(C)OC(C)=O)O4)CCC23C)C1(C)C,train,3
CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C(=O)O)CCC23C)C1(C)C,train,28
CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C(=O)O,train,10
CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C(=O)O)CCC23C)C1(C)C,train,22
CC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(C)CCC23C)C1(C)C(=O)O,train,2
CC(=O)OC1CCC2(C)C(CCC3(C)C2CCC2C4C5OCC4(CCC5(C)C)CCC23C)C1(C)C,train,2
CC(=O)OC1CCC2(C)C(CCC3(C)C4Cc5c(oc(C)cc5=O)OC4(C)CCC32)C1(C)C,train,7
CC(=O)OC1CCC2(C)C(CCC3C2CC(=O)C2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1,train,3
CC(=O)OC1CCC2(C)C(CCC3C2CC(OC(C)=O)C2(C)C(C(C)=O)CCC32)C1,val,6
CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C4=CC(=O)OC4)C(OC(C)=O)CC32O)C1,train,1
CC(=O)OC1CCC2(C)C(CCC3C4CC=C(C(C)=NO)C4(C)CCC32)C1,train,2
CC(=O)OC1CCC2(C)C(COc3ccc4ccc(=O)oc4c3)C(C)(O)CCC2C1(C)C,train,16
CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CC(O)C(C(CCC=C(C)C)C(=O)O)C1(C)CC3,train,64
CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(C)CCC=C(C)C)C1(C)CC3,train,10
CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC(C(CCC=C(C)C)C(=O)O)C1(C)CC3,train,46
CC(=O)OC1CCC2(C)C3=C(CCC2C1(C)C)C1(C)CCC2(C)C(C(C)C)CCC2C1(C)C(=O)C3,train,1
CC(=O)OC1CCC2(C)C3=CCC4(C)C(C(CCC=C(C)C)C(=O)O)C(O)CC4(C)C3=CCC2C1(C)C,train,30
CC(=O)OC1CCC2(C)C3CCC4(C)C(=CCC5(C(=O)O)CCC(C)(C)CC45)C3(C)CCC2C1(C)C,train,1
CC(=O)OC1CCC2(C)C3CCC4(C)C(=CCC5(C)CCC(C)(C)CC54)C3(C)CCC2C1(C)C,train,7
CC(=O)OC1CCC2(C)C3CCC4(C)C(CC5CCCCC54C(C)=O)C3CC(=O)C2(O)C1,train,3
CC(=O)OC1CCC2(C)C3CCC4(C)C(CC5CCCCC54C(C)=O)C3CC3OC32C1,train,2
CC(=O)OC1CCC23C(=O)OC45CCC(C6=CC(=O)OC6)C4(C)CCC2C5CCC3(O)C1,train,11
CC(=O)OC1CCC23CC1(C)CCC2C(C)(C)CC3OC(C)=O,val,2
CC(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)C)C(C)O)C12,train,7
CC(=O)OC1COC(OC2CCC34CC35CCC3(C)C(C6(C)CCC(C(C)(C)O)O6)C(O)CC3(C)C5CC(OC3OC(CO)C(O)C(O)C3O)C4C2(C)C)C(OC(C)=O)C1O,train,26
CC(=O)OC1Cc2cc3c(cc2C2N(C)Cc4c(ccc5c4OCO5)C12C)OCO3,train,59
CC(=O)OC1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1=O,train,10
CC(=O)OC1OC(=O)C(C)(C(C)=O)C1C,train,1
CC(=O)OC1c2c(C)coc2C(=O)C23OC2CCC(C)C13C,train,23
CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O,train,4
CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)C=C(C)C,train,23
CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C,train,62
CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)CC(C)C,train,16
CC(=O)OC1c2c3c(cc(O)c2C(=O)OC1C)OC1(C)C(O)CC2C(C)(C)C(=O)C=CC2(C)C1C3,train,3
CC(=O)OC1c2nc(cs2)C(=O)OC(CCCC(C)(Cl)Cl)C(C)C(=O)OC(C(C)(C)O)c2nc(cs2)C(=O)OC1(C)C,test,2
CC(=O)OCC#Cc1ccc(-c2ccccc2)s1,train,15
CC(=O)OCC(=CC(=O)O)CCC1=C(C)CC(=O)C2C(C)(C)CCCC12C,train,11
CC(=O)OCC(=CC(=O)O)CCC1C(C=O)=CC(O)C2C(C)(C)CCCC12C,val,13
CC(=O)OCC(=CC(=O)O)CCC1C(C=O)=CCC2C(C)(C)CCCC12C,train,11
CC(=O)OCC(=CC(=O)O)CCC1C(CO)=CCC2C(C)(C)CCCC12C,train,11
CC(=O)OCC(=CCCC(=CCCC(C)=CCO)CO)CCC=C(C)C,train,8
CC(=O)OCC(=O)C1(O)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,train,47
CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)C=CC4(C)C3(Cl)C(Cl)CC21C,train,8
CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)C=CC4(C)C3C(=O)CC21C,test,15
CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)C=CC4(C)C3C(O)CC21C,test,16
CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3(F)C(O)CC21C,train,26
CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3C(=O)CC21C,train,23
CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3C(O)CC21C,train,51
CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CC=C4CC(=O)C=CC4(C)C3C(O)CC12C,train,9
CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,train,12
CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC12C,train,29
CC(=O)OCC(=O)C1=CCC2C3CC=C4CC(=O)C=CC4(C)C3=CCC12C,train,5
CC(=O)OCC(=O)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,val,17
CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,test,8
CC(=O)OCC(=O)OC1C2C(OC(=O)c3ccccc3)C(C)CC2(O)C(OC(C)=O)C2(C)C3CC(C)(C)C(=O)C3CC1(OC(C)=O)C2OC(C)=O,test,6
CC(=O)OCC(=O)c1c[nH]c2ccccc12,train,1
CC(=O)OCC(C(=O)O)[N+](C)(C)C,train,1
CC(=O)OCC(C)=CC(=O)OC1CC(C)C(=O)CC(=O)C2(C)OC2C2OC(=O)C(COC(C)=O)=C12,train,1
CC(=O)OCC(C)C,train,1
CC(=O)OCC(C)CCCC(C)C1C(=O)CC2C3C(=O)CC4CC(OC(C)=O)CCC4(C)C3CCC21C,train,1
CC(=O)OCC(C)CCCC(C)C1C(OC(C)=O)CC2C3C(OC(C)=O)CC4CC(OC(C)=O)CCC4(C)C3CCC21C,val,2
CC(=O)OCC(C)c1ccccc1,train,1
CC(=O)OCC(CCCC(C)C1CCC2C3C(OC(C)=O)CC4CC(OC(C)=O)CCC4(C)C3CC(O)C12C)COC(C)=O,train,5
CC(=O)OCC(CCCC1=CC(=O)OC1)CC(=O)C=C(C)C,train,1
CC(=O)OCC(CCCC1=CC(=O)OC1)CC(=O)C=C(C)CO,train,1
CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,train,9
CC(=O)OCC(COC(C)=O)OC(C)=O,train,19
CC(=O)OCC(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,train,21
CC(=O)OCC(N)C(=O)O,test,52
CC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O,test,1
CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O,train,19
CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(O)C1(C)Oc3cc(-c4cccnc4)oc(=O)c3C(O)C21,val,10
CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)C1(C)Oc3cc(-c4cccnc4)oc(=O)c3C(O)C21,train,9
CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CC(OC(C)=O)C1(C)Oc3cc(-c4cccnc4)oc(=O)c3CC21,val,6
CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C1CCC(C)C21CCC2(COC(=O)C2)O1,test,18
CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)C3Cc4c(cc(-c5cccnc5)oc4=O)OC3(C)CCC12,train,10
CC(=O)OCC1(C)C(OC(C)=O)CCC2(C)CC3CCC4=C(CC(=O)C5C4(C)CCC(OC(C)=O)C5(C)C)CC3(C)CC21,test,1
CC(=O)OCC1(O)C(O)CC2C(COC3OC(CO)C(O)C(O)C3O)=COC(OC(=O)CC(C)C)C21,train,13
CC(=O)OCC1(O)C(OC(C)=O)CC2C(COC3OC(CO)C(O)C(O)C3OC(C)=O)=COC(OC(=O)CC(C)C)C21,test,6
CC(=O)OCC1(O)CC23CCC4c5ccoc5CCC4(C)C2CCC1C3,test,1
CC(=O)OCC1(O)CCC2C(COC3OC(CO)C(O)C(O)C3OC(=O)C=Cc3ccc(O)cc3)=COC(OC(=O)CC(C)C)C21,train,12
CC(=O)OCC1(OC2OC(CO)C(OC(=O)C(C)C)C(OC(=O)CCCC(C)C)C2OC(=O)CCCC(C)C)OC(CO)C(O)C1O,train,1
CC(=O)OCC12C(=O)C(=O)C(C)CC1OC1C(O)CC2(C)C12CO2,val,14
CC(=O)OCC12C(=O)C(=O)C(C)CC1OC1C(OC(C)=O)CC2(C)C12CO2,train,5
CC(=O)OCC12C(=O)CC(C)C3(CC(c4ccoc4)OC3=O)C1CCC(OC(C)=O)C21CO1,train,22
CC(=O)OCC12C(=O)CC(C)C3(CC(c4ccoc4)OC3OC(C)=O)C1CCCC21CO1,train,12
CC(=O)OCC12C(=O)N3C4Nc5ccccc5C4(C45c6ccccc6NC4N4C(=O)C6(C(C)C)N(C)C(=O)C4(C5O)S6=S)C(O)C3(C(=O)N1C)S2=S,test,1
CC(=O)OCC12C(O)CC(C)C3(CC(c4ccoc4)OC3=O)C1CC(O)CC21CO1,train,6
CC(=O)OCC12C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)CC(C)C13OC(C)(C)C(C(OC(=O)c1ccccc1)C2OC(C)=O)C3OC(C)=O,test,8
CC(=O)OCC12C(OC(=O)c3ccccc3)C(OC(C)=O)CC(C)C13OC(C)(C)C(C(OC(=O)c1ccccc1)C2OC(C)=O)C3OC(C)=O,train,10
CC(=O)OCC12C(OC(C)=O)C(=O)C3C(O)C14OC3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)OC(C(O)C2OC(C)=O)C4(C)O,train,14
CC(=O)OCC12C(OC(C)=O)C(=O)C3C(O)C14OC3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)OC(C(OC(C)=O)C2OC(C)=O)C4(C)O,train,13
CC(=O)OCC12C(OC(C)=O)C(=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)OC(C(O)C2OC(C)=O)C4(C)O,train,15
CC(=O)OCC12C(OC(C)=O)C(=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)OC(C(OC(C)=O)C2OC(C)=O)C4(C)O,train,9
CC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(O)C14OC3(C)COC(=O)c1cccnc1CCC(C)C(=O)OC(C(OC(C)=O)C2OC(=O)c1ccccc1)C4(C)O,train,34
CC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1cccnc1C(C)C(C)C(=O)OC(C(OC(C)=O)C2OC(C)=O)C4(C)O,test,18
CC(=O)OCC12C(OC(C)=O)C(OC(C)=O)C3C(OC(C)=O)C14OC3(C)COC(=O)c1cccnc1CCC(C)(OC(=O)c1ccoc1)C(=O)OC(C(OC(=O)c1ccoc1)C2OC(C)=O)C4(C)O,train,70
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,90
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)c1ccoc1)C2OC(C)=O)C4(C)O,train,46
CC(=O)OCC12C(OC(C)=O)CC(C)C(C)(C3CC4C=COC4O3)C1CCCC21CO1,train,12
CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(O)C2(C)C12CO2,train,1
CC(=O)OCC12CC(O)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2,train,9
CC(=O)OCC12CC(OC(=O)CC(C)C)C(C)=CC1OC1C(O)C(O)C2(C)C12CO2,train,14
CC(=O)OCC12CC(OC(=O)CC(C)C)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2,train,19
CC(=O)OCC12CC(OC(C)=O)C(C)=CC1OC1C(O)C(O)C2(C)C12CO2,train,5
CC(=O)OCC12CC(OC(C)=O)C(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2,train,6
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(O)C2(C)C12CO2,train,9
CC(=O)OCC12CCC(C)=CC1OC1C(O)C(OC(C)=O)C2(C)C12CO2,val,19
CC(=O)OCC12CCC3C(CC4OC45C=CCC(=O)C35C)C1(O)CCC2(O)C(C)(O)C1CC(C)=C(C)C(=O)O1,train,2
CC(=O)OCC12CCC3C(CC=C4C=CCC(=O)C43C)C1(O)C(OC(C)=O)CC2(O)C(C)(O)C1CC(C)=C(C)C(=O)O1,train,2
CC(=O)OCC12CCC3C(CC=C4C=CCC(=O)C43C)C1(O)C(OC(C)=O)CC2(O)C(C)(O)C1CC(C)=C(CO)C(=O)O1,val,2
CC(=O)OCC12CCC3C(CC=C4C=CCC(=O)C43C)C1(O)C(OC(C)=O)CC2(O)C(C)(O)C1CC(C)=C(COC2OC(CO)C(O)C(O)C2O)C(=O)O1,train,2
CC(=O)OCC12CCC3C(CC=C4C=CCC(=O)C43C)C1(O)C(OC(C)=O)CC2(O)C(C)(O)C1CC(CO)=C(C)C(=O)O1,train,2
CC(=O)OCC12CCC3C(CC=C4C=CCC(=O)C43C)C1(O)CCC2(O)C(C)(O)C1CC(C)=C(C)C(=O)O1,train,2
CC(=O)OCC12CCC3C(CC=C4C=CCC(=O)C43C)C1(O)CCC2(O)C(C)(O)C1CC(C)=C(CO)C(=O)O1,test,2
CC(=O)OCC12CCC3C(CC=C4CC(OS(=O)(=O)O)CC(=O)C43C)C1(O)CCC2(O)C(C)(O)C1CC(C)=C(C)C(=O)O1,test,2
CC(=O)OCC12Oc3c(-c4ccc(O)c5c4OC4(COC(C)=O)C(C(=O)CC(C)C4OC(C)=O)C5=O)ccc(O)c3C(=O)C1C(=O)CC(C)C2OC(C)=O,train,3
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1,train,1
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CCCC(N)C(=O)O)C2SC1,train,1
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)CSc3ccncc3)C2SC1,val,5
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1,train,1
CC(=O)OCC1=C2C(OC(C)=O)CC(C)(OC(C)=O)C(=O)CCC3(C)OC3C2OC1=O,train,1
CC(=O)OCC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O,train,37
CC(=O)OCC1=CC(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,val,67
CC(=O)OCC1=CC2C(=O)C3(C=C(C)C(O)C3(O)C1OC(=O)c1ccccc1NC(=O)c1cccc(O)c1NC(=O)c1ccccc1)C(C)CC1C2C1(C)C,train,1
CC(=O)OCC1=CC2C(=O)C3(C=C(C)C(OC(=O)c4ccccc4NC(=O)c4cccc(O)c4NC(=O)c4ccccc4N(C)C)C3(O)C1O)C(C)CC1C2C1(C)C,train,1
CC(=O)OCC1=CC2C3C(C)(C)C3(OC(=O)C(C)C(C)C)CC(C)C2(O)C2=C(C1)C(=O)C(C)C2,train,1
CC(=O)OCC1=CC2C3C(C)(C)C3(OC(=O)Cc3ccccc3)CC(C)C2(O)C2=CC(C)C(=O)C2(O)C1,train,6
CC(=O)OCC1=CC2OC(=O)C3=COC(OC4OC(CO)C(O)C(O)C4O)C1C32,train,61
CC(=O)OCC1=CCC2C(C)(C)CCCC2(C)C12CCC(C)(CC(=O)O)O2,train,11
CC(=O)OCC1=CCCC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O,train,3
CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1=CC(OC(=O)CC(C)C)C21CO1,train,183
CC(=O)OCC1C(=O)CC2CCCC1N2C(=S)Nc1ccccc1,train,10
CC(=O)OCC1OC(CO)(OC2OC(COC(C)=O)C(OC(=O)CCC(C)C)C(OC(=O)C=CC(C)C)C2OC(=O)CCC(C)C)C(O)C1O,train,1
CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,test,8
CC(=O)OCC1OC(OC2(CO)OC(CO)C(OC(=O)C=Cc3ccccc3)C2O)C(O)C(O)C1O,train,10
CC(=O)OCC1OC(OC2(COC(C)=O)OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,train,5
CC(=O)OCC1OC(OC2=C(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(=O)c3c(O)ccc(O)c3C2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,train,50
CC(=O)OCC1OC(OC2=C(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(=O)c3c(O)cccc3C2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,train,53
CC(=O)OCC1OC(OC2C(COC(C)=O)OC(OC3=C(C)C(=O)c4ccccc4C3=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,train,51
CC(=O)OCC1OC(OC2C(COC(C)=O)OC(OC3=CC(=O)c4c(O)ccc(O)c4C3=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,train,43
CC(=O)OCC1OC(OC2C(COC(C)=O)OC(OC3=CC(=O)c4c(O)cccc4C3=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,train,42
CC(=O)OCC1OC(OC2C(COC(C)=O)OC(OC3=CC(=O)c4ccccc4C3=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,val,74
CC(=O)OCC1OC(OC2C(COC(C)=O)OC(OC3C(=O)C(=O)c4ccccc4C3=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,val,59
CC(=O)OCC1OC(OC2C(COC(C)=O)OC(Sc3cccc4cccnc34)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,val,64
CC(=O)OCC1OC(OC2C(O)CC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)CCC34C)C2(C)CO)C(O)C(O)C1O,train,1
CC(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3C(=O)C=C3C5CC(C)(C(=O)O)CCC5(C)CCC34C)C2(C)CO)C(O)C(O)C1O,train,1
CC(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)CCC34C)C2(C)CO)C(O)C(O)C1O,train,2
CC(=O)OCC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)CCC34C)C2(C)CO)C(O)C(O)C1OC1OC(C)C(O)C(OC2OCC(O)C(O)C2O)C1O,train,11
CC(=O)OCC1OC(OC2CCC34CC35CC(O)C3(C)C(C(C)CCC=C(C)C(=O)O)C(O)CC3(C)C5CCC4C2(C)C)C(O)C(O)C1OC1OCC(O)C(O)C1O,train,13
CC(=O)OCC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O,train,51
CC(=O)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(OC2OC(C)C(O)C(O)C2O)C(O)C1O,val,39
CC(=O)OCC1OC(Oc2c(C)c(O)c3c(=O)cc(C)oc3c2C)C(O)C(O)C1O,test,11
CC(=O)OCC1OC(Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)C(O)C(O)C1O,train,11
CC(=O)OCC1OC(Oc2cc(O)c3c(=O)cc(C)oc3c2C)C(OC(C)=O)C(OC(C)=O)C1O,train,4
CC(=O)OCC1OC(Oc2cc(O)c3c(=O)cc(C)oc3c2C)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,train,6
CC(=O)OCC1OC(Oc2cc(O)cc(O)c2C(=O)CCc2ccc(O)cc2)C(O)C(O)C1O,train,7
CC(=O)OCC1OC(Oc2cc(O)cc3oc(-c4ccc(O)cc4)cc(=O)c23)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O,train,105
CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)c(-c4ccc(OC(C)=O)c(OC(C)=O)c4)coc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,train,12
CC(=O)OCC1OC(Oc2cc(OC(C)=O)c3c(=O)cc(-c4ccc(OC(C)=O)c(OC(C)=O)c4)oc3c2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,train,20
CC(=O)OCC1OC(Oc2cc3oc(C)cc(=O)c3c(O)c2C)C(OC(C)=O)C(O)C1O,train,10
CC(=O)OCC1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(O)C(O)C1O,val,9
CC(=O)OCC1OC(SC2=C(SC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(=O)c3c(O)c(C(C)(C)C)cc(O)c3C2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,train,46
CC(=O)OCC1OC(SC2=C(SC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(=O)c3c(OC(C)=O)ccc(OC(C)=O)c3C2=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,train,23
CC(=O)OCC1OC(Sc2c(O)c3c(c(O)c2SC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(=O)C(C)C(=O)C3=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,train,45
CC(=O)OCC1OC(Sc2cnn(-c3ccccc3)c(=O)c2SC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,val,42
CC(=O)OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O,train,6
CC(=O)OCC1OC2=CC=C(C(N)=O)CC2O1,train,2
CC(=O)OCC=C(C)C(=O)OC1C(=O)C(CO)=CC(OC(C)=O)C1C(C)C,train,4
CC(=O)OCC=C(C)C(CC1=C(C)C(OC(C)=O)C(=O)C2C1(C)CCC(O)C2(C)C)OC(C)=O,train,13
CC(=O)OCC=C(C)C(CC1=C(C)C(OC(C)=O)C(=O)C2C1(C)CCC(OC(C)=O)C2(C)C)OC(C)=O,train,6
CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,test,51
CC(=O)OCC=C(C)CCC=C(C)C,train,1
CC(=O)OCC=C(C)CCC=C(CCC=C(CCC=C(C)C)COC(C)=O)COC(C)=O,train,8
CC(=O)OCC=C(CCC=C(C)CCC=C(CCC=C(C)C)C(=O)O)COC(C)=O,train,6
CC(=O)OCCC(C)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,train,1
CC(=O)OCCC(C)CCC=C(C)C,test,94
CC(=O)OCCC(CCC(C)C1CCC2C3C(OC(C)=O)CC4CC(OC(C)=O)CCC4(C)C3CC(O)C12C)OC(C)=O,train,4
CC(=O)OCCC(N)C(=O)O,train,1
CC(=O)OCCCC(C)C1CCC2C3CC(OC(C)=O)C4CC(OC(C)=O)CCC4(C)C3CCC12C,train,2
CC(=O)OCCCCCC=C(C(=O)O)C(C)C(=O)O,train,5
CC(=O)OCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,14
CC(=O)OCCN(CCOC(C)=O)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2C#N)cc1,train,3
CC(=O)OCCOCCOCCOC(C)=O,train,2
CC(=O)OCC[N+](C)(C)C,test,31
CC(=O)OCCc1c(C)c2c(=O)[nH]c3ccccc3c2oc1=O,train,4
CC(=O)OCCc1ccc(O)c(O)c1,val,8
CC(=O)OCCc1ccccc1,train,1
CC(=O)OCOC(=O)CN(CC(=O)OCOC(C)=O)c1ccccc1OCCOc1ccccc1N(CC(=O)OCOC(C)=O)CC(=O)OCOC(C)=O,val,5
CC(=O)OCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(C=O)c1O2,train,5
CC(=O)OCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(CO)c1O2,train,1
CC(=O)OCc1c(O)c2c(c3c1OC(=O)c1c(C)cc(O)c(C=O)c1O3)C(O)OC2=O,val,1
CC(=O)OCc1cc(O)c2c(c1)C(C(C)CCC=C(C)C)C(OC(C)=O)CC2C,train,1
CC(=O)OCc1ccccc1,test,11
CC(=O)OCn1c(=O)c2c(c3ccccc31)OC(C)(C)C1CCC(C)(O)C(Cl)C21,train,1
CC(=O)OCn1c(=O)c2c(c3ccccc31)OC(C)(C)C1CCC(C)(O)C(O)C21,train,1
CC(=O)ONc1c(C2=c3ccc(Br)cc3=NC2=O)[nH]c2ccccc12,test,2
CC(=O)ONc1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,train,1
CC(=O)ONc1cccc2c[nH]nc12,train,1
CC(=O)OP(=O)(O)O,test,1
CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,train,19
CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C,train,6
CC(=O)Oc1c(C)cccc1C(=O)O,train,2
CC(=O)Oc1c(OC2OC(C(=O)O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc2oc(-c3ccccc3)cc(=O)c2c1O,train,27
CC(=O)Oc1c2c(c(CC=C(C)C)c3c1C(=O)C1=CC4CC5C(C)(C)OC(CC=C(C)C(=O)O)(C4=O)C15O3)OC(C)(CCC=C(C)C)C=C2,train,9
CC(=O)Oc1c[nH]c2ccc(Br)c(Cl)c12,train,4
CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,train,5
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,test,19
CC(=O)Oc1cc(C)cc2oc(=O)c(CC(=O)NCc3c(F)cccc3Cl)c(C)c12,val,5
CC(=O)Oc1cc(O)c(I)c2oc(C)cc(=O)c12,train,8
CC(=O)Oc1cc(O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1,train,74
CC(=O)Oc1cc(OC(C)=O)c2c(=O)c(OC(C)=O)c(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1,train,7
CC(=O)Oc1cc(OC(C)=O)c2c(=O)cc(-c3ccc(OC(C)=O)c(OC(C)=O)c3)oc2c1,val,7
CC(=O)Oc1cc(OC(C)=O)c2c(c1)OC(c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)C(OC(=O)c1cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c1)C2,train,116
CC(=O)Oc1cc(OC(C)=O)c2c(c1)OC(c1ccc(OC(C)=O)c(OC(C)=O)c1)C(OC(C)=O)C2,train,14
CC(=O)Oc1cc(OC(C)=O)c2c(c1CC=C(C)C)OC(c1ccccc1)CC2=O,val,3
CC(=O)Oc1cc2c(c(C)c1OC(C)=O)CC=C1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C,val,6
CC(=O)Oc1cc2c(cc1Cl)C(c1ccccc1C(=O)O)c1cc(Cl)c(OC(C)=O)cc1O2,train,8
CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2,train,11
CC(=O)Oc1cc2oc3c4ccccc4oc(=O)c3c2cc1OC(C)=O,train,3
CC(=O)Oc1ccc(-c2cc(=O)c3c(OC(C)=O)c(OC(C)=O)c(OC(C)=O)cc3o2)cc1,train,1
CC(=O)Oc1ccc(-c2coc3cc(OC4OC(COC5OCC(OC(C)=O)C(OC(C)=O)C5OC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc(OC(C)=O)c3c2=O)cc1,train,6
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,val,7
CC(=O)Oc1ccc(C)cc1NC(=O)Cc1sc(NN=C2CCCCC2)nc1O,train,10
CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,train,3
CC(=O)Oc1ccc(C=CC(=O)OCC2OC(Oc3cc(OC(C)=O)c4c(c3)OC(c3ccc(OC(C)=O)cc3)CC4=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)cc1,train,4
CC(=O)Oc1ccc(C=Cc2cc(OC(C)=O)cc(OC(C)=O)c2)cc1,train,70
CC(=O)Oc1ccc(Cl)c2cccnc12,train,1
CC(=O)Oc1ccc(Cn2cnc3cc4ccccc4cc32)cc1,train,5
CC(=O)Oc1ccc(O)cc1,train,14
CC(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2c1C,train,24
CC(=O)Oc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1,val,16
CC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1C,train,5
CC(=O)Oc1ccc2c(C)cc(=O)oc2c1,train,18
CC(=O)Oc1ccc2c(c1)CC1(C)C(C)CCC3C(C)(C)CCCC31O2,train,1
CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(OC(C)=O)CCC12,train,1
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(C(=O)O)ccc21,train,19
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccc(C(=O)O)cc21,train,8
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2ccccc21,train,3
CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C2c1ccccc1C(=O)O,train,5
CC(=O)Oc1ccc2c(c1)oc(=O)c1c3cc(OC(C)=O)c(OC(C)=O)cc3oc21,test,4
CC(=O)Oc1ccc2c3c1OC1C(OC(C)=O)C=CC4C(C2)N(C)CCC341,val,7
CC(=O)Oc1ccc2ccc(=O)oc2c1,train,1
CC(=O)Oc1cccc(O)c1,train,10
CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,test,117
CC(=O)Oc1cccc2ccc(=O)[nH]c12,train,5
CC(=O)Oc1ccccc1,test,2
CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,train,9
CC(=O)Oc1ccccc1C(=O)O,val,23
CC(=O)S,train,1
CC(=O)SC(C(=O)NC1Cc2ccccc2C2CCCC(C(=O)O)N2C1=O)C(C)C,train,15
CC(=O)SC1C=C2CC(=O)CCC2(C)C2CCC3(C)C(CCC34CCC(=O)O4)C12,val,2
CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O,train,2
CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,train,17
CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O,train,6
CC(=O)c1[nH]cc(CCC(=O)O)c1CC(=O)O,val,13
CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C,train,4
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n(C2CCCC2)c1=O,val,8
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,train,5
CC(=O)c1c(C)cc(O)c2c(O)c3c(O)cccc3c(-c3c4c(c(O)c5c(O)cccc35)C(=O)CC(C)(O)C4C(C)=O)c12,train,3
CC(=O)c1c(C)cc(O)cc1OC1OC(CO)C(O)C(O)C1O,train,2
CC(=O)c1c(C)cc(OC2OC(CO)C(O)C(O)C2O)cc1O,train,26
CC(=O)c1c(C)cc2cccc(O)c2c1OC1OC(CO)C(O)C(O)C1O,train,17
CC(=O)c1c(C)cccc1OC1OC(CO)C(O)C(O)C1O,train,16
CC(=O)c1c(C)n(CCO)c2ccc(O)cc12,train,5
CC(=O)c1c(C)n(CCOc2ccc(Cl)cc2C)c2ccc(O)cc12,train,5
CC(=O)c1c(C)nc(SCC(N)=O)c(C#N)c1-c1ccc(Cl)cc1,train,10
CC(=O)c1c(C)nc2ccccc2c1C(=O)O,train,5
CC(=O)c1c(C)nn(CC(O)COc2ccc3cc(Br)ccc3c2)c1C,val,6
CC(=O)c1c(C)nn2c3ccccc3n(CCN3CCOCC3)c12,train,5
CC(=O)c1c(Nc2ccc(Cl)cc2)[nH]c2c(Br)ccc(Cl)c2c1=O,val,9
CC(=O)c1c(O)c(C(C)=O)c2oc(=O)cc(-c3ccccc3)c2c1O,train,6
CC(=O)c1c(O)c(C)c(O)c(C)c1CC(=O)O,train,1
CC(=O)c1c(O)c(C)c(O)c(Cc2c(O)c3c(c(C(=O)C=Cc4ccccc4)c2O)OC(C)(C)C=C3)c1O,train,4
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=NCC(=O)N3CCc4ccccc4C3)C(=O)C12C,train,33
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=NCC(=O)NCCc3nc(C(C)C)no3)C(=O)C12C,train,37
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=NCCn3nccc3C)C(=O)C12C,train,61
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C,train,109
CC(=O)c1c(O)c(C)c2c(c1O)C1(C)C(=O)C(C(C)=O)C(=O)C=C1O2,train,6
CC(=O)c1c(O)c2n(c1O)C(C)(C)C1Cc3cccc4[nH]cc(c34)C21,train,21
CC(=O)c1c(O)cc(C)oc1=O,train,8
CC(=O)c1c(O)cc(O)c(C(C)=O)c1O,train,15
CC(=O)c1c(O)cc(O)cc1CCCCCCc1ccccc1,train,1
CC(=O)c1c(O)cc(O)cc1CCCCc1ccc2c(c1)OCO2,train,1
CC(=O)c1c(O)cc(O)cc1CCCCc1ccccc1,train,1
CC(=O)c1c(O)cc(O)cc1O,test,19
CC(=O)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1O,val,11
CC(=O)c1c(O)cc2c(c1C)C(=O)CC(O)C2,train,5
CC(=O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O,train,3
CC(=O)c1c(O)cc2cccc3c2c1CC(C)(O)O3,train,6
CC(=O)c1c(O)cccc1O,train,8
CC(=O)c1c2ccccc2cc2ccccc12,train,1
CC(=O)c1c[nH]c2ccccc12,train,5
CC(=O)c1cc(C(=O)NC(C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)[nH]n1,test,13
CC(=O)c1cc(C(=O)OCC(=O)Nc2cccc(Br)c2)c2ccccn12,train,5
CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,val,2
CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C,train,12
CC(=O)c1cc(C(O)C(C)O)ccc1OC(=O)c1ccc2c(c1)OCO2,train,6
CC(=O)c1cc(C)c(O)c(Cc2c(O)oc(C)c2O)c1O,train,22
CC(=O)c1cc(O)cc(O)c1,train,15
CC(=O)c1cc(O)ccc1O,val,5
CC(=O)c1cc2c(c(O)c1C)C(=O)C(=O)c1c(O)cccc1-2,train,1
CC(=O)c1cc2c(cc1C)C(C)(C)C(C)C2(C)C,train,38
CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C,train,10
CC(=O)c1cc2ccccc2c2ccccc12,train,1
CC(=O)c1cc2ccccc2oc1=O,train,1
CC(=O)c1ccc(C(=O)O)cc1,test,10
CC(=O)c1ccc(C)cc1NC(C(N)=O)c1c(Cl)cccc1Cl,train,5
CC(=O)c1ccc(CCNS(=O)(=O)c2cccc(Cl)c2C)s1,train,4
CC(=O)c1ccc(NC(=O)C(F)(F)C(F)(F)C(=O)Nc2ccc(C(C)=O)cc2)cc1,train,5
CC(=O)c1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1,train,6
CC(=O)c1ccc(NC(=O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1,train,6
CC(=O)c1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)cc1,test,5
CC(=O)c1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)cc1,train,5
CC(=O)c1ccc(NC(=O)c2ccn(C(=O)OCC(C)C)n2)cc1,test,4
CC(=O)c1ccc(NN=C(C(N)=O)C2=NC(C)(C)Cc3ccccc32)cc1,train,5
CC(=O)c1ccc(NS(C)(=O)=O)c(Oc2ccc(F)cc2F)c1,train,6
CC(=O)c1ccc(O)c(C(=O)O)c1,train,5
CC(=O)c1ccc(O)c(CC=C(C)C)c1,train,12
CC(=O)c1ccc(O)c(CC=C(C)C)c1O,test,1
CC(=O)c1ccc(O)c(CCO)c1,train,7
CC(=O)c1ccc(O)c(O)c1,train,8
CC(=O)c1ccc(O)c(O)c1O,train,17
CC(=O)c1ccc(O)cc1,train,13
CC(=O)c1ccc(O)cc1O,train,43
CC(=O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,18
CC(=O)c1ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc1,train,26
CC(=O)c1ccc(OC2OCC(O)C(O)C2OC2(CO)OC(CO)C(O)C2O)c(O)c1,val,8
CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,train,16
CC(=O)c1ccc(S(=O)(=O)NC(Cn2nccn2)C(C)C)cc1,test,4
CC(=O)c1ccc(Sc2ccc(Cl)cc2C(=O)O)cc1,train,4
CC(=O)c1ccc2c(c1)C(NC(=O)c1ccc(F)c(Cl)c1)C(O)C(C)(C)O2,train,16
CC(=O)c1ccc2c(c1)C(NC(=O)c1ccc(F)cc1)C(O)C(C)(C)O2,train,16
CC(=O)c1ccc2c(c1)C(O)C(C(C)(C)O)O2,train,5
CC(=O)c1ccc2c(c1)C1C=CCC1C(c1cc3c(cc1Br)OCO3)N2,val,5
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,train,5
CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,train,8
CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,train,5
CC(=O)c1ccc2c(c1)OCCCO2,test,1
CC(=O)c1ccc2c(c1)OCO2,train,1
CC(=O)c1ccc2c(c1)Sc1ccccc1N2CCCN1CCN(CCO)CC1,train,4
CC(=O)c1ccc2c(c1)c1cc(C(C)=O)ccc1n2CCNC(C)C,train,13
CC(=O)c1ccc2cc(NCC(N)C(=O)O)ccc2c1,train,10
CC(=O)c1ccc2ccc3ccccc3c2c1,train,1
CC(=O)c1ccc2ccccc2c1,test,8
CC(=O)c1ccc[nH]1,val,3
CC(=O)c1cccc(N)c1,train,5
CC(=O)c1cccc(N=c2scc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)n2CCO)c1,train,4
CC(=O)c1cccc(NC(=O)CN2CCc3cc4c(cc3C2)OCCCO4)c1,train,1
CC(=O)c1cccc(NC(=O)Cn2nc(-c3cc(C)ccc3C)c3c(c2=O)CCCC3)c1,val,19
CC(=O)c1cccc(NC(=O)Nc2cccc(-c3ccc(N4CCCC4)nn3)c2)c1,train,13
CC(=O)c1cccc(NC(=O)c2ccccc2CCc2ccccc2)c1,train,10
CC(=O)c1cccc(S(=O)(=O)N2CC(n3c(O)ccc3O)C2)c1,train,5
CC(=O)c1cccc(S(=O)(=O)NCC2CCN(Cc3cc(C)oc3C)CC2)c1,test,10
CC(=O)c1cccc2oc(=O)[nH]c12,train,2
CC(=O)c1ccccc1C(C)=O,train,1
CC(=O)c1ccccc1N,train,5
CC(=O)c1ccccc1OS(=O)(=O)O,train,2
CC(=O)c1cn(CC(=O)NC(CC(C)C)C(=O)O)c2ccccc12,train,10
CC(=O)c1cn(CC(=O)NC(CCCNC(N)=O)C(=O)O)c2ccccc12,train,10
CC(=O)c1cn(CC(=O)NC(Cc2ccccc2)C(=O)O)c2ccccc12,train,10
CC(=O)c1cn(CCC(=O)NC(CC(C)C)C(=O)O)c2ccccc12,val,10
CC(=O)c1cn(CCC(=O)NC(CCCNC(N)=O)C(=O)O)c2ccccc12,train,9
CC(=O)c1cn(CCC(=O)NC(Cc2ccccc2)C(=O)O)c2ccccc12,train,5
CC(=O)c1cnc2ccc(-c3cc(Cl)c(O)c(Cl)c3)nc2c1NC1CCC(CN(C)C)CC1,train,10
CC(=O)c1cnccn1,train,14
CC(=O)c1nc(-c2ccc(CC(CNC(=O)CN(C)C)NC(=O)c3ccc(OC(C)C)c(Cl)c3)cc2)cn1C,test,6
CC(=O)c1nc2ccccc2n1CC(=O)NCCOc1ccccc1,train,5
CC(=O)c1nccc2c1[nH]c1ccccc12,train,1
CC(=O)c1nn(-c2cccc(C)c2)cc1C(=O)c1cccc(Br)c1,train,5
CC(=O)c1nn(-c2cccc(Cl)c2C)c2c(O)n(-c3ccccc3)c(O)c12,train,10
CC(=O)c1nn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(Br)n2)c2ccc(-c3cnc(C)nc3)cc12,val,10
CC(=O)c1nnc(-c2cccs2)n1Nc1ccc(I)cc1,train,7
CC(=O)c1oc2nc3c(c(C)nn3-c3ccccc3)c(-c3ccco3)c2c1N,train,5
CC(=O)c1sc(NC(=O)CCCSc2ccc(F)cc2)nc1C,train,7
CC(=O)c1sc(Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)nc1C,train,12
CC(=O)c1sc2nc(C)c3c(c2c1N)CC(C)(O)C(C(C)=O)C3c1ccccc1,test,14
CC(=O)c1sc2nsc(SCCN3CCOCC3)c2c1N,train,8
CC(=O)n1cc2c(c1O)C(c1cccc(OCc3cccnc3)c1)c1cn(CC(C)C)c3cccc(c13)N2,train,41
CC(=O)n1ccc2ccccc21,train,4
CC(=O)n1ccnc1,train,2
CC(C#CC1=C(C)CC(O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C#CC1=C(C)CC(O)CC1(C)C,train,1
CC(C#CC1=C(C)CC(O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC12OC1(C)CC(O)CC2(C)C,train,1
CC(C#CC1=C(C)CC(O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C1C=C2C(C)(C)CC(O)CC2(C)O1,train,1
CC(C#CC1=C(C)CC(O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C,train,2
CC(C#CC1=C(C)CC(O)CC1(C)C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)C(=O)C(=O)CC1(C)C,train,1
CC(C#CC1=C(C)CC(O)CC1(C)C)=CC=CC=CC=C(C)C=C1C=C(C=CC23OC2(C)CC(O)CC3(C)C)C(=O)O1,train,1
CC(C#N)(COc1cc(C#N)ccc1C(F)(F)F)NC(=O)c1ccc(SC(F)(F)F)cc1,train,4
CC(C#N)=CCOC1OC(CO)C(O)C(O)C1O,train,18
CC(C#N)C(C)OC1OC(CO)C(O)C(O)C1O,train,10
CC(C(=O)CCCCC(O)C(C)O)C(=O)N1C=CCC1,test,7
CC(C(=O)N1CCCC1)N1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1,test,2
CC(C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2cccc(O)c2)cs1)C1CCCCC1)N(C)C(=O)OC(C)(C)C,test,15
CC(C(=O)NC(CCCNC(N)=O)C(=O)O)n1nnc2ccccc2c1=O,train,10
CC(C(=O)NC(CO)C(C)C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,train,4
CC(C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)n1nnc2ccccc2c1=O,train,9
CC(C(=O)NC(Cc1ccccc1)C(=O)O)n1nnc2ccccc2c1=O,train,10
CC(C(=O)NC1CCCCC1)N1C(=O)N2CCc3c([nH]c4ccccc34)C2(C)C1=O,train,1
CC(C(=O)NCC1CCOCC1)n1nc2c(cc1=O)CCC2,train,4
CC(C(=O)NCc1cccs1)n1nnc2ccccc2c1=O,train,2
CC(C(=O)NN=Cc1ccc(N(C)C)c(Br)c1)N(c1ccccc1)S(C)(=O)=O,train,10
CC(C(=O)Nc1cc(C#N)ccc1CCCC(=O)O)c1ccc(F)c2ccccc12,val,14
CC(C(=O)Nc1cc(OCc2ccccc2)ncn1)n1nc(C2CC2)ccc1=O,train,5
CC(C(=O)Nc1ccc(Cl)cc1)C1CCC(c2ccnc3ccc(F)cc23)CC1,train,25
CC(C(=O)Nc1ccc(F)c(Cl)c1)N1C(=O)c2ccccc2S1(=O)=O,train,4
CC(C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1)c1ccccc1,train,1
CC(C(=O)Nc1cccc(N=Cc2c(O)ccc3ccccc23)c1)c1ccccc1,train,6
CC(C(=O)Nc1cnn(C)c1)n1nc(C(F)(F)F)ccc1=O,train,14
CC(C(=O)O)=C1C=CC2(C)CCC(=O)C(C)C2C1=O,train,1
CC(C(=O)O)=C1CCC2(C)CCC(=O)C(C)C2C1=O,train,1
CC(C(=O)O)=C1CCC2(C)CCC(O)C(C)C2C1=O,train,1
CC(C(=O)O)C(=O)O,train,40
CC(C(=O)O)C(N)C(=O)O,test,2
CC(C(=O)O)C(O)(CC(=O)O)C(=O)O,train,5
CC(C(=O)O)C1CCC2(C)C3C(=O)C=C4C(CCC(=O)C4(C)C)C3(C)CCC12C,train,5
CC(C(=O)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,train,13
CC(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21,val,4
CC(C(=O)O)c1c[nH]c2ccccc12,train,1
CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,train,12
CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1,test,5
CC(C(=O)O)c1ccc(C(=O)c2cccs2)cc1,train,1
CC(C(=O)O)c1ccc(CC(C)(C)O)cc1,test,1
CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,train,9
CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,train,5
CC(C(=O)O)c1ccc(O)cc1,train,10
CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,train,5
CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,train,3
CC(C(=O)O)c1ccc2cc(O)ccc2c1,train,15
CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,val,81
CC(C(=O)O)c1cccc(Oc2ccccc2)c1,train,12
CC(C(=O)O)c1ccccc1,train,3
CC(C(=O)[O-])[N+](C)(C)C,train,5
CC(C(=O)c1ccc(O)cc1O)c1ccc(O)cc1,train,5
CC(C(N)=O)N1CCCCC1c1ccc(OCc2cccc(F)c2)cc1,train,4
CC(C(N)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)O)C1OC(n2cc(C=O)[nH]c2=O)C(O)C1O)C(O)c1ccc(O)cn1,train,2
CC(C(N)C(=O)NC(C(=O)O)C1OC(n2cc(C=O)[nH]c2=O)C(O)C1O)C(O)c1ccc(O)cc1,train,2
CC(C(N)C(=O)NC(C(=O)O)C1OC(n2cc(CO)c(=O)[nH]c2=O)C(O)C1O)C(O)c1ccc(O)cn1,train,2
CC(C(N)C(=O)NC(C(=O)O)C1OC(n2ccc(=O)[nH]c2=O)C(O)C1O)C(O)c1ccc(O)cn1,train,1
CC(C(N)C(=O)O)C(O)c1ccc(O)cn1,train,1
CC(C(O)C(O)C(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)CCC12C,train,85
CC(C(O)C=CC(C)(C)O)C1CCC2(C)C3C(=O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C,train,9
CC(C(O)CC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,1
CC(C(O)CCC(C)(C)O)C1CCC2(O)C3=C(CCC12C)C1(C)CC(O)C(O)CC1C(=O)C3,train,12
CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,train,8
CC(C(O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1,test,6
CC(C(O)c1ccccc1)N(C)C,train,11
CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1,train,9
CC(C)(C#N)OC1OC(CO)C(O)C(O)C1O,train,6
CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,train,28
CC(C)(C#N)c1ccc(-n2c(=O)[nH]c3cnc4ccc(Br)cc4c32)cc1,test,9
CC(C)(C#N)c1ccc(N2C(=O)OCc3cnc4ccc(-c5cnc6ccccc6c5)cc4c32)cc1,train,5
CC(C)(C(=O)NCC(F)(F)C(F)(F)F)C(=O)NC1C(=O)Nc2ccccc2-c2ccccc21,train,14
CC(C)(C(=O)Nc1ccc(F)cc1)n1cc(-c2ccccc2F)cn1,train,1
CC(C)(C(=O)O)C(=O)O,train,1
CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,train,15
CC(C)(C(=O)O)c1ccc(C(=O)CCCN2CCCC(C(O)(c3ccccc3)c3ccccc3)C2)cc1,train,23
CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,train,23
CC(C)(C(=O)c1cccnc1)c1cccnc1,train,7
CC(C)(C)C#CC=CCNCc1cccc2ccccc12,train,16
CC(C)(C)C(=O)C(=NNc1ccc(Cl)cc1)Nc1ccc(Cl)cc1,val,10
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,test,49
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,val,37
CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(=O)O)c2)CN(C2CCCCC2)c2ccccc21,train,9
CC(C)(C)C(=O)CSc1ncnc2c1ncn2CC(=O)C(C)(C)C,val,6
CC(C)(C)C(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCCC1,train,2
CC(C)(C)C(=O)N(CCS(=O)(=O)N1CCOCC1)Cc1ccccn1,train,5
CC(C)(C)C(=O)N1CCC(Nc2cc(C(F)(F)F)ncn2)CC1,test,13
CC(C)(C)C(=O)N1N=CCC1c1ccccc1,train,8
CC(C)(C)C(=O)NC1(C(F)(F)F)N=C2SCCN2C1=O,train,10
CC(C)(C)C(=O)NCCCC(=O)O,train,7
CC(C)(C)C(=O)Nc1ccc(C(=O)NCCNC(=O)NC2CCCCC2)cc1,train,17
CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2,train,12
CC(C)(C)C(=O)Nc1nc(Cl)c2c(I)c[nH]c2n1,train,10
CC(C)(C)C(=O)OCC1CCC[N+]2(C)CCCCC12,test,2
CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C,train,6
CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,test,6
CC(C)(C)C(=O)Oc1ccc(C(=O)C=Cc2cccc3ccccc23)cc1,train,2
CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,val,29
CC(C)(C)C(CC(=O)O)CC(=O)O,train,1
CC(C)(C)C(CCc1ccc(Cl)cc1)(Cn1cncn1)OP(=O)(O)O,train,4
CC(C)(C)C(CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1CC21,test,6
CC(C)(C)C(N)C(=O)O,train,2
CC(C)(C)C(N=C1NC(=S)N(CC#N)C12CCCCC2)C(Oc1ccc(Cl)cc1)n1cncn1,train,10
CC(C)(C)C(NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCCC1C(=O)NC(C#N)CC(=O)O,test,5
CC(C)(C)C(O)(CC(O)c1ccc(Cl)cc1)Cn1cncn1,train,1
CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cnc(=O)[nH]1,train,1
CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,train,44
CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1)n1cncn1,test,9
CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1Cl)n1cncn1,train,12
CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1,train,13
CC(C)(C)C(O)C(Cc1ccc(Cl)cc1Cl)n1cncn1,train,8
CC(C)(C)C(O)C(Oc1ccc(-c2ccccc2)cc1)n1cncn1,test,6
CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1,train,17
CC(C)(C)C1(O)CC2OC(=O)CC23C(=O)OC2OC(=O)C(O)C231,train,99
CC(C)(C)C1=CC(=C2C=C(C(C)(C)C)C(=O)C(C(C)(C)C)=C2)C=C(C(C)(C)C)C1=O,test,2
CC(C)(C)C1=CC(=O)C(C(C)(C)C)=CC1=O,train,1
CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O,train,5
CC(C)(C)C1=CC(O)(CCC(=O)O)C=C(C(C)(C)C)C1=O,train,1
CC(C)(C)C1=CC2(C=C(C(C)(C)C)C1=O)CCC(=O)O2,test,1
CC(C)(C)C1CCC(=Cc2c(O)c(O)c3ccccc3c2O)CC1,train,1
CC(C)(C)C1CCC(CC(=O)O)(n2cnnn2)CC1,val,6
CC(C)(C)C1CCC(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,train,12
CC(C)(C)C1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)O)C1,train,9
CC(C)(C)C1CCc2c(sc3[nH]c(CCC(=O)N4CCC(C(N)=O)CC4)nc(=O)c23)C1,train,10
CC(C)(C)C1CCc2c(sc3c2C(=O)NC(c2cccnc2)N3)C1,train,4
CC(C)(C)C1CCc2nc(NC(=O)c3cccs3)sc2C1,train,3
CC(C)(C)C1NC(=O)OC2CCCC2OCC=CC(F)(F)c2nc3ccccc3nc2OC2CC(C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CC3C(F)F)N(C2)C1=O,train,16
CC(C)(C)CC(=O)O,val,1
CC(C)(C)CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)C=CC4(C)C3C(O)CC21C,train,13
CC(C)(C)CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC12C,val,9
CC(C)(C)CC(C)(C)NC(=O)CSc1ncnc2[nH]cnc12,train,5
CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1,train,19
CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,train,2
CC(C)(C)CC(C)(C)c1ccc(O)cc1,train,4
CC(C)(C)CC(C)(C)c1ccc(OCC(=O)NNC(=O)C2COc3ccccc3O2)cc1,train,9
CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,test,16
CC(C)(C)CC1NC(C(=O)NC2CCC(O)CC2)C(c2cccc(Cl)c2F)C12C(=O)Nc1cc(Cl)ccc12,val,16
CC(C)(C)CCN1CC2C(CNC(=O)c3cc(Cl)cc(Cl)c3)C2C1,train,5
CC(C)(C)CN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N,train,2
CC(C)(C)Cc1[nH]nc2c1C(C)(c1ccccc1)C1C(=O)CC(C)(C)CC1=N2,train,14
CC(C)(C)Cn1c(N)nc2ccc(-c3[nH]c(C(C)(C)C)nc3-c3ccc(F)cc3)nc21,train,9
CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1,train,12
CC(C)(C)N1CC(c2nc3ccccc3n2CCOc2ccccc2Cl)CC1=O,train,6
CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1,train,6
CC(C)(C)N=C1Nc2ccccc2CNC12CCN(C(=O)c1[nH]nc3c1CCCC3)C2,train,17
CC(C)(C)N=CC(=O)C1=CCCC2OC12,train,1
CC(C)(C)NC(=O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,train,7
CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,train,24
CC(C)(C)NC(=O)C1CCC2C3C=CC4=CC(C(=O)O)CCC4(C)C3CCC12C,test,4
CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C,train,34
CC(C)(C)NC(=O)C1CCN(CC2CCS(=O)(=O)CC2)C1,val,6
CC(C)(C)NC(=O)C1CN(Cc2cccnc2)CCN1CC(O)CC(Cc1ccccc1)C(=O)NC1c2ccccc2CC1O,train,30
CC(C)(C)NC(=O)COc1ccc(CNc2ccc3[nH]c(=O)[nH]c3c2)cc1,train,5
CC(C)(C)NC(=O)CSc1nc(=O)c(-c2ccccc2)c(N)[nH]1,train,12
CC(C)(C)NC(=O)N(CCCCCCN1CC(O)C(O)C(O)C1CO)C1CCCCC1,test,6
CC(C)(C)NC(=O)N1CCC(Oc2cnc3ccccc3n2)C1,train,6
CC(C)(C)NC(=O)N1CCN(C(=O)c2cnn3ccccc23)CC1,train,4
CC(C)(C)NC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C,val,14
CC(C)(C)NC(=O)NCC(c1ccco1)N1CCc2ccccc21,test,9
CC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1cccc(-c2ccc(OC(F)F)cc2)c1,train,9
CC(C)(C)NC(=O)c1cncn1C1CCN(c2ccc(-c3nnc(C(F)(F)F)o3)cn2)CC1,train,10
CC(C)(C)NC(=O)c1csc2nc(-c3ccc(F)cc3)cn12,val,21
CC(C)(C)NC(N)=O,train,8
CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,test,30
CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,train,5
CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O,train,6
CC(C)(C)NCC(O)COc1ccccc1C1CCCC1,train,7
CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1,train,31
CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1,train,6
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1,train,3
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,train,28
CC(C)(C)NCC(O)c1cc(O)cc(O)c1,train,25
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,train,78
CC(C)(C)NCC(O)c1ccc(O)cc1Cl,train,5
CC(C)(C)NCC(O)c1ccccc1Cl,train,7
CC(C)(C)NCCNC(C)(C)C,train,3
CC(C)(C)NCCO,train,3
CC(C)(C)NCc1cc(Br)ccc1OCc1cccs1,train,2
CC(C)(C)NCc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O,train,9
CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)C2CCCO2)cc1,train,5
CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)C(Cc3ccccc3)NC(=O)C3CCCCC3)cccc12,train,13
CC(C)(C)NS(=O)(=O)c1cncc(-c2cc(F)c3nc(N)nn3c2)c1,train,13
CC(C)(C)Nc1nc(=O)[nH]c(=O)[nH]1,val,14
CC(C)(C)Nc1nc(=O)nc(N)[nH]1,train,18
CC(C)(C)Nc1nc(N)nc(Cl)n1,train,34
CC(C)(C)Nc1nc(Nc2ccc(C(N)=O)cc2)cc(N)c1C#N,train,1
CC(C)(C)OC(=O)C(CCc1ccccc1)NC(=O)c1ccc(N)c(CCc2ccc(O)cc2)c1,train,12
CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,train,1
CC(C)(C)OC(=O)CCC(NC(=O)NC(CCC(=O)O)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C,train,18
CC(C)(C)OC(=O)CN1C(=O)C(Sc2nnc(-c3ccncc3)o2)CCc2ccccc21,train,7
CC(C)(C)OC(=O)CN1CCNCCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1,train,4
CC(C)(C)OC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,14
CC(C)(C)OC(=O)N(CCC(=O)O)Cc1cccnc1,train,6
CC(C)(C)OC(=O)N1C2CCC(C2)C1C(=O)Nc1ccc(Br)cc1N,train,15
CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(Cl)nc3c(F)c(Cl)ncc13)C2,train,4
CC(C)(C)OC(=O)N1CC(C(=O)O)C(c2cccc(F)c2)C1,train,5
CC(C)(C)OC(=O)N1CC(O)CC1C(=O)N1CCSC1,test,4
CC(C)(C)OC(=O)N1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1,train,5
CC(C)(C)OC(=O)N1CCC(C(=O)NCC(=O)c2ccc(F)c(C(F)(F)F)c2)CC1,test,14
CC(C)(C)OC(=O)N1CCC(C(=O)O)C1C(=O)O,test,5
CC(C)(C)OC(=O)N1CCC(C(CO)n2c(-c3ccccc3)nc3ccccc32)CC1,train,7
CC(C)(C)OC(=O)N1CCC(CC(=O)N2C3CCC2CC(n2cncn2)C3)CC1,train,5
CC(C)(C)OC(=O)N1CCC(Cn2nc(-c3cnc4ccccc4c3)c3c(N)ncnc32)CC1,test,1
CC(C)(C)OC(=O)N1CCC(N2CCCCC2)C(F)(F)C1,train,6
CC(C)(C)OC(=O)N1CCC(O)(CC(=O)O)CC1,train,5
CC(C)(C)OC(=O)N1CCC(OCc2nc(-c3ccncc3)no2)CC1,train,6
CC(C)(C)OC(=O)N1CCC(n2ccc3c(Cl)ncnc32)C1,train,5
CC(C)(C)OC(=O)N1CCCC(C(=O)N2CC3COCC3C2)C1,val,7
CC(C)(C)OC(=O)N1CCCC1C(=O)NCC(=O)O,train,2
CC(C)(C)OC(=O)N1CCCC1C(=O)O,train,5
CC(C)(C)OC(=O)N1CCCC1CO,test,2
CC(C)(C)OC(=O)N1CCCC1Cn1nc(C2CC2)ccc1=O,train,1
CC(C)(C)OC(=O)N1CCCC1c1cncc(Br)c1,train,5
CC(C)(C)OC(=O)N1CCN(C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)C(Cc2ccccc2)C1,train,4
CC(C)(C)OC(=O)N1CCN(C(=O)n2ncc(-c3ccc(OC(F)(F)F)cc3)n2)C(Cc2ccccc2)C1,train,3
CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(Oc4ccccc4)cc3)[nH]n2)CC1,train,1
CC(C)(C)OC(=O)N1CCN(c2ccc3nnc(-c4ccco4)n3n2)CC1,train,5
CC(C)(C)OC(=O)N1CCN(c2nccc(-c3ccc(-c4ccc(Cl)cc4)s3)n2)CC1,train,1
CC(C)(C)OC(=O)N1CCc2nc(S(C)(=O)=O)ncc2C1,train,4
CC(C)(C)OC(=O)N1CSCC1C(=O)N1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)(c2ccccc2)CC1,train,64
CC(C)(C)OC(=O)N1Cc2[nH]c3ccccc3c2CC1C(=O)O,test,2
CC(C)(C)OC(=O)N1Cc2[nH]nc(I)c2C1,test,10
CC(C)(C)OC(=O)NC(C(=O)O)c1ccccc1,train,5
CC(C)(C)OC(=O)NC(CC(=O)OCc1ccccc1)C(=O)O,test,41
CC(C)(C)OC(=O)NC(CCCCNC(=O)OCc1ccccc1)C(=O)O,train,6
CC(C)(C)OC(=O)NC(CN)Cc1ccccc1,train,5
CC(C)(C)OC(=O)NC(CSSCC(NC(=O)OC(C)(C)C)C(=O)OCC1OC(O)C(O)C(O)C1O)C(=O)OCC1OC(O)C(O)C(O)C1O,train,41
CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)NCC(=O)O)CC1,train,10
CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCC(C(=O)O)CC1,val,10
CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NNc1ncnc2ccccc12,train,10
CC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc2c1,train,9
CC(C)(C)OC(=O)NC(Cc1c[nH]cn1)C(=O)O,train,18
CC(C)(C)OC(=O)NC(Cc1ccc(O)cc1)C(=O)O,val,4
CC(C)(C)OC(=O)NC(Cc1ccc(OC(C)(C)C)cc1)C(=O)O,train,4
CC(C)(C)OC(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O,test,5
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)N1CCC(C(=O)O)CC1,train,10
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)NCC1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1,train,51
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)O,val,5
CC(C)(C)OC(=O)NC(Cc1ccccc1)C(=O)OCC1OC(Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc3c2)C(O)C(O)C1O,train,44
CC(C)(C)OC(=O)NC(Cc1cn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cn1)C(=O)O,test,6
CC(C)(C)OC(=O)NC1CCCCCC=CC2CC2(C(=O)NS(=O)(=O)C2CC2)NC(=O)C2CC(OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O,test,9
CC(C)(C)OC(=O)NC1CCN(C2CCS(=O)(=O)C2)CC1,train,5
CC(C)(C)OC(=O)NCC(=O)O,train,1
CC(C)(C)OC(=O)NCC1(CC(=O)O)CCCCC1,train,1
CC(C)(C)OC(=O)NCCCCCC(=O)NC(Cc1ccccc1)C(=O)Oc1ccc2c(=O)c(-c3ccc(F)cc3)coc2c1,train,39
CC(C)(C)OC(=O)NCCCNC(=O)c1ccnc(OC2CCSC2)c1,train,18
CC(C)(C)OC(=O)NCc1cn(Cc2ccccc2F)nn1,val,5
CC(C)(C)OC(=O)NCc1nnc2n1CC(C(F)(F)F)CC2,train,6
CC(C)(C)OC(=O)Nc1cc(Br)c(NCC(O)COCc2ccccc2)cc1F,test,5
CC(C)(C)OC(=O)Nc1ccc(-c2cc(C(=O)NCCCCCCC(O)=NO)no2)cc1,test,15
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C,train,5
CC(C)(C)OC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3,train,4
CC(C)(C)OC(=O)c1ccc(-n2[nH]cc(-n3ccnn3)c2=O)nc1,train,11
CC(C)(C)OC(=O)c1ccc(O)cc1,train,10
CC(C)(C)OC(=O)c1ccccc1C(=O)O,train,14
CC(C)(C)OC(=O)n1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21,train,11
CC(C)(C)OCC1C(=O)NCCN1C(=O)CC(N)Cc1cc(F)c(F)cc1F,train,5
CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C,train,1
CC(C)(C)Oc1cc(CCC(C)(C)N2Cc3ccc(S(C)(=O)=O)cc3C2)ccc1O,train,5
CC(C)(C)P(=O)(O)O,test,9
CC(C)(C)P(C(C)(C)C)C(C)(C)C,train,16
CC(C)(C)P(C1CCCCC1)C1CCCCC1,train,2
CC(C)(C)S(=O)(=O)C1CCN(C(=O)c2ccc3ccccc3c2)C1,train,5
CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1,val,13
CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1O,train,10
CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ccnc2cc1OCCOCCOCCOCCOCC(=O)Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,8
CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCO,train,9
CC(C)(C)S(=O)(=O)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OCCOP(=O)(O)O,val,8
CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3[nH]nc4ccc(F)cc34)c2c1,train,9
CC(C)(C)SCCNC(=O)CN1C(=O)c2ccccc2S1(=O)=O,train,4
CC(C)(C)Sc1c(CC(C)(C)C(=O)O)n(Cc2ccc(Cl)cc2)c2ccc(OCc3ccc4ccccc4n3)cc12,train,18
CC(C)(C)[N+]([O-])=Cc1ccccc1,train,4
CC(C)(C)[PH](=O)C(C)(C)C,train,16
CC(C)(C)[Si](C)(C)Oc1ccc2oc(=O)c3c(c2c1)CCCN3,train,3
CC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O,train,14
CC(C)(C)c1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1,train,11
CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1,train,5
CC(C)(C)c1cc(-c2ccc(F)cc2)nn2cc(C(=O)N3CCNC(=O)C3(C)C)nc12,val,11
CC(C)(C)c1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1,train,3
CC(C)(C)c1cc(Br)cc(C(CC(=O)O)NC(=O)CNC(=O)c2cc(O)cc(NC3=NCC(O)CN3)c2)c1,train,10
CC(C)(C)c1cc(C(=O)C(C#N)=NNc2cccc(Cl)c2)no1,train,5
CC(C)(C)c1cc(C(=O)C=Cc2ccc(C(=O)O)cc2)cc(C(C)(C)C)c1,train,1
CC(C)(C)c1cc(C(=O)N2CCN(c3nccnc3C#N)CC2)n(Cc2ccccc2)n1,val,1
CC(C)(C)c1cc(C(=O)Nc2cccnc2)cc(C(=O)Nc2cccnc2)c1,train,1
CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O,train,1
CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O,train,10
CC(C)(C)c1cc(C=C(C#N)C#N)cc(Br)c1O,train,4
CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O,train,5
CC(C)(C)c1cc(C=C(C#N)C(N)=S)cc(C(C)(C)C)c1O,train,11
CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O,train,12
CC(C)(C)c1cc(CCC(=O)NCCCCCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,train,1
CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O,train,6
CC(C)(C)c1cc(CCC(=O)NNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,train,5
CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O,train,1
CC(C)(C)c1cc(CCC(=O)OCCSCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,train,2
CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O,train,2
CC(C)(C)c1cc(Cc2ccccc2)cc(C(C)(C)C)c1O,train,1
CC(C)(C)c1cc(Cc2sc(=O)[nH]c2O)cc(C(C)(C)C)c1O,train,5
CC(C)(C)c1cc(Cn2c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(=O)n(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2=O)cc(C(C)(C)C)c1O,train,4
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cccc4c(N)nccc34)cc2)no1,test,13
CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)no1,test,6
CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2cccc(F)c2)n1,train,14
CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2ccccc2)n1,train,18
CC(C)(C)c1cc(NC(=O)c2ccnc(OCC3CC3)c2)on1,train,10
CC(C)(C)c1cc(NC(=O)c2csc3ccccc23)no1,train,5
CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O,train,4
CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,train,17
CC(C)(C)c1ccc(-c2nc(Nc3ccc(C(=O)O)cc3)c3ccccc3n2)cc1,test,5
CC(C)(C)c1ccc(-c2nc3[nH]c(CNc4ccc(Br)cc4)cc(=O)n3n2)cc1,test,9
CC(C)(C)c1ccc(-c2nc3ccccc3[nH]2)cc1,val,8
CC(C)(C)c1ccc(-c2oc3ccccc3c(=O)c2OCC#N)cc1,val,4
CC(C)(C)c1ccc(=O)n(C2CCN(C(=O)c3cccc4[nH]ccc34)CC2)n1,train,10
CC(C)(C)c1ccc(=O)n(CC2CCN(CC3(O)CCOCC3)CC2)n1,train,5
CC(C)(C)c1ccc(C(=O)C=Cc2ccc(Cl)cc2)cc1,train,2
CC(C)(C)c1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1,train,3
CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,train,19
CC(C)(C)c1ccc(C(=O)NC(=S)Nc2ccc(N)cc2)cc1,test,5
CC(C)(C)c1ccc(C(=O)NCC(=O)O)cc1,test,4
CC(C)(C)c1ccc(C(=O)Nc2ccc(Nc3ccccc3)cc2)cc1,val,5
CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-n4ccnc4)ccc3n2)cc1,train,1
CC(C)(C)c1ccc(C(=O)O)cc1,train,3
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,test,31
CC(C)(C)c1ccc(C=CC(=O)Nc2ccc3c(c2)OCCO3)cc1,train,5
CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1,train,4
CC(C)(C)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1,train,9
CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,train,4
CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1,train,23
CC(C)(C)c1ccc(Cn2nc(-c3ccc(Cl)cc3)cc2C(O)=NO)cc1,test,7
CC(C)(C)c1ccc(N(C(=O)c2c[nH]cn2)C(C(=O)NC2CCCCC2)c2cccnc2)cc1,train,10
CC(C)(C)c1ccc(N2CC3CN(S(=O)(=O)CCC(F)(F)F)CC3C2)nn1,train,8
CC(C)(C)c1ccc(N2Cc3nc4ccccc4cc3C2=O)cc1,train,1
CC(C)(C)c1ccc(NC(=O)N2CCN(c3ncccc3Cl)CC2)cc1,train,4
CC(C)(C)c1ccc(NC2CCCCC2NC(=O)c2ccco2)cc1,train,2
CC(C)(C)c1ccc(O)c(C(C)(C)C)c1,train,4
CC(C)(C)c1ccc(O)c(O)c1,train,12
CC(C)(C)c1ccc(O)cc1,train,1
CC(C)(C)c1ccc(OCC2CCN(Cc3csc(C4CC4)n3)CC2)nn1,train,4
CC(C)(C)c1ccc(OCCNC(=S)Nc2ccccc2)cc1,train,12
CC(C)(C)c1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1,train,7
CC(C)(C)c1ccc(OCc2nn3c(-c4cccnc4)nnc3s2)cc1,train,5
CC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1,train,5
CC(C)(C)c1ccc(OP(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)Oc2ccc(C(C)(C)C)cc2C(C)(C)C)c(C(C)(C)C)c1,train,3
CC(C)(C)c1ccc(Oc2nnnn2-c2ccc(C(N)=O)cc2)cc1,val,13
CC(C)(C)c1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCc2c[nH]c3ccccc23)cc1,train,12
CC(C)(C)c1ccc(S(=O)(=O)N(CC(O)C(N)c2ccc(OC(F)(F)F)cc2)C2CCC2)cc1,train,5
CC(C)(C)c1ccc(S(=O)(=O)N2CCc3[nH]cnc3C2)cc1,train,12
CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,5
CC(C)(C)c1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1,train,5
CC(C)(C)c1ccc(S(=O)(=O)NCc2ccc(C(=O)Nc3cccnc3)cc2)cc1,train,16
CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(-n3ccnc3)cc2)cc1,train,9
CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1,train,22
CC(C)(C)c1ccc(S(N)(=O)=O)cc1,train,6
CC(C)(C)c1ccc2nnc(C3CCN(c4ncccc4C(F)(F)F)CC3)n2n1,train,5
CC(C)(C)c1cccc(C(C)(C)C)c1O,train,2
CC(C)(C)c1cccc(C(C)(C)C)n1,train,7
CC(C)(C)c1cccc(O)c1,train,3
CC(C)(C)c1ccccc1OCCCCCN1CCNCC1,test,4
CC(C)(C)c1ccccc1OP(=O)(Oc1ccccc1C(C)(C)C)Oc1ccccc1C(C)(C)C,test,12
CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1,train,17
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1,train,11
CC(C)(C)c1cnc(NC(=O)c2ccccc2O)s1,train,1
CC(C)(C)c1csc(-c2cc3cc(OCc4ccccc4CC(=O)O)ccc3o2)n1,train,3
CC(C)(C)c1csc(NC(=O)CSC2=NCCS2)n1,train,4
CC(C)(C)c1n[nH]c(=O)n(N)c1=O,train,9
CC(C)(C)c1n[nH]c(=S)n(N)c1=O,train,3
CC(C)(C)c1nc(-c2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c3ccccc23)c2c(N)nccn12,train,15
CC(C)(C)c1nc(-c2cccc(Cl)c2)c(CNC(=O)Nc2ccc(CO)c(F)c2)s1,train,10
CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1,train,14
CC(C)(C)c1nc2c3cc[nH]c(=O)c3c3cc(F)ccc3c2[nH]1,train,11
CC(C)(C)c1nc2ccccc2n1C1CN(Cc2nnc3n2CCC3)C1,val,5
CC(C)(C)c1nnc(NC(=O)c2ccc3c(c2)OCO3)s1,test,5
CC(C)(C)c1noc(C2CC(=O)N(Cc3ccc4c(c3)OCO4)C2)n1,train,2
CC(C)(C)c1noc(Cc2nnc(-c3ccc(F)cc3)o2)n1,val,5
CC(C)(C)n1cc(CN(Cc2cn(CC(=O)O)nn2)Cc2cn(C(C)(C)C)nn2)nn1,train,13
CC(C)(C)n1nc(-c2ccc(Cl)cc2)c2c(N)ncnc21,train,4
CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc21,train,8
CC(C)(C)n1nc(-c2ccccc2)c2c(N)ncnc21,train,1
CC(C)(C)n1nc(Cc2ccc(F)c(Cl)c2)c2c(N)ncnc21,train,1
CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc21,train,6
CC(C)(C)n1nc(Cc2ccccc2O)c2c(N)ncnc21,train,10
CC(C)(C=C(C#N)C(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1)N1CCN(C2COC2)CC1,test,8
CC(C)(C=NNC(=O)CSc1ccc2ccccc2n1)CN1CCCCC1=O,test,10
CC(C)(CC(=O)N1CCCC1)NCC(=O)N1CC(F)CC1C#N,train,5
CC(C)(CC(=O)O)C(=O)O,train,2
CC(C)(CC(=O)O)CC(=O)O,train,4
CC(C)(CC(O)(CO)C(F)(F)F)c1cc(F)cc2c1OCC2,train,1
CC(C)(CC(O)(Cc1cc2ccncc2[nH]1)C(F)(F)F)c1cc(F)ccc1O,train,9
CC(C)(CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2O1)C(=O)O,test,7
CC(C)(CC1Cc2ccccc2C1)NCC(O)COc1cc(CCC(=O)O)ccc1C#N,train,13
CC(C)(CCC(=O)O)C(=O)O,train,1
CC(C)(CCC(O)C(C)(O)C1CCC2(O)C3=C(CCC12C)C1(C)CC(O)C(O)CC1C(=O)C3)OC1OC(CO)C(O)C(O)C1O,train,10
CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O,train,1
CC(C)(CCCCOCCCCC(C)(C)C(=O)O)C(=O)O,train,4
CC(C)(CN)C(=O)O,train,1
CC(C)(CN)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccnc(N)n2)[nH]1,train,1
CC(C)(CNC(=O)c1ccc2ncsc2c1)c1ccsc1,train,5
CC(C)(CNC(=O)c1cccc(-c2noc(C(F)(F)F)n2)c1)c1coc(-c2ccccc2)n1,train,7
CC(C)(CO)C(CCc1ccc(Cl)cc1)(Cn1cncn1)OP(=O)(O)O,train,5
CC(C)(CO)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,train,1
CC(C)(CO)C(O)C(=O)NCCC(=O)Cc1ccccc1,val,27
CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO,test,37
CC(C)(CO)C(O)C(=O)NCCC(=O)O,train,154
CC(C)(CO)C(O)C(=O)NCCCO,train,93
CC(C)(CO)C1OCC2(CO1)COC(C(C)(C)CO)OC2,val,6
CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1CC(O)CO,val,17
CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,train,6
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C(O)C(=O)NCCC(=O)NCCS,train,5
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCS,val,20
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)C(N)Cc1ccccc1,train,1
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)C(O)c1ccccc1,train,1
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccccc1,test,1
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)CCC(=O)O,train,1
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccc[nH]1,train,1
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1,train,1
CC(C)(Cc1c[nH]c2ccc(Cl)cc12)NCCOc1ccccc1OCC1CC1,train,16
CC(C)(Cc1ccc2ccccc2c1)NCC(O)COc1cccc(Cl)c1C#N,train,13
CC(C)(Cc1nc(-c2ccc(O)cn2)no1)C(=O)N=C1CCCCC1C(=O)O,train,9
CC(C)(F)CC(NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,train,19
CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,test,12
CC(C)(N)C(=O)O,val,24
CC(C)(N)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O,train,9
CC(C)(N)CNC(=O)CC1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3,train,4
CC(C)(N)CO,test,3
CC(C)(N)Cc1ccccc1,train,38
CC(C)(N)c1cc(C(=O)NC2CCc3ccc(Oc4ccnc5c4CCC(=O)N5)cc3C2)cc(C(F)(F)F)c1,train,1
CC(C)(N=NC(C)(C)C(=N)N)C(=N)N,train,2
CC(C)(NC(=O)NCc1ccccc1Cl)c1ccccc1,test,19
CC(C)(NC(=O)OC1CN2CCC1CC2)c1csc(-c2ccc(F)cc2)n1,train,10
CC(C)(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)C(=O)O,val,1
CC(C)(NS(=O)(=O)c1ccc2c(Cl)c[nH]c(=NC(=N)N)c2c1)C(=O)O,test,10
CC(C)(Nc1nc(=O)nc(N)[nH]1)C(=O)O,train,17
CC(C)(O)C#Cc1ccc2c3c(cccc13)C(=O)OC2=O,train,4
CC(C)(O)C#Cc1ccccn1,test,21
CC(C)(O)C(=O)N1CCN(c2ccc(C(F)(F)F)c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1,train,1
CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,val,6
CC(C)(O)C(=O)O,test,7
CC(C)(O)C(=O)c1ccccc1,test,5
CC(C)(O)C(O)C(=O)O,train,1
CC(C)(O)C(O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,6
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,9
CC(C)(O)C(O)COc1c2ccoc2cc2oc(=O)ccc12,train,95
CC(C)(O)C(O)COc1c2occc2cc2ccc(=O)oc12,train,128
CC(C)(O)C(O)Cc1cc2ccc(=O)oc2cc1O,train,30
CC(C)(O)C1=CCC23COC(C2)C(O)(C(=O)O)CCC13,train,5
CC(C)(O)C1C2OC(=O)C1C1(O)C3OC3C3C(=O)OC2C31C,test,64
CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C,train,38
CC(C)(O)C1CC=C(C(=O)OCC2OC(OC(=O)C3=CCC(C(C)(C)O)CC3)C(O)C(O)C2O)CC1,train,11
CC(C)(O)C1CC=C(C(=O)OCC2OC(Oc3c(O)cc(C(=O)O)cc3O)C(O)C(O)C2O)CC1,train,43
CC(C)(O)C1CC=C(C(=O)OCC2OC(Oc3cc(C(=O)O)cc(O)c3O)C(O)C(O)C2O)CC1,train,32
CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(O)C5C(C)(C)C(O)CCC56CC46CCC23C)O1,train,62
CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(O)C5C(C)(C)C(OC6OC(CO)C(O)C(O)C6OC6OCC(O)(CO)C6O)CCC56CC46CCC23C)O1,train,18
CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(O)C5C(C)(C)C(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC56CC46CCC23C)O1,val,51
CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(OC5OC(CO)C(O)C(O)C5O)C5C(C)(C)C(OC6OCC(O)C(O)C6O)CCC56CC46CCC23C)O1,test,56
CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(OC5OCC(O)C(O)C5O)C5C(C)(C)C(OC6OCC(O)C(O)C6OC6OCC(O)C(O)C6O)CCC56CC46CCC23C)O1,train,43
CC(C)(O)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1,train,8
CC(C)(O)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(OC4OC(CO)C(O)C(O)C4O)CC23C)O1,train,89
CC(C)(O)C1CCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4CCC23C)O1,train,1
CC(C)(O)C1CCC(C)(C2CCC3(C)C4CCC5C(C)(C(=O)OC6OC(CO)C(O)C(O)C6O)C(O)CC(O)C56CC46CCC23C)O1,train,11
CC(C)(O)C1CCC(NC(=O)c2cnc3cc(OC(F)F)ccc3c2)CC1,train,14
CC(C)(O)C1CCC(Nc2ccc3ncc(-c4cccc(C(F)(F)F)c4)n3n2)CC1,val,11
CC(C)(O)C1CCC2(C)C1C(O)CC1(C)C2CCC2C3(C)CCCC(C)(C)C3C(O)CC21C,train,1
CC(C)(O)C1CCC2(C)C1CC(O)C1(C)C2CCC2C3(C)CCCC(C)(C)C3CCC21C,train,1
CC(C)(O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)C(=O)C=CC(C)(C)C3CCC21C,train,1
CC(C)(O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)C(O)CC(O)C(C)(C)C3CCC21C,train,1
CC(C)(O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3C(=O)CC21C,train,2
CC(C)(O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3CC(=O)C21C,test,1
CC(C)(O)C1CCC2(C)C3C(O)C4C(C13)C42CO,train,1
CC(C)(O)C1CCC2(C)CCCC(C)(O)C2C1,test,9
CC(C)(O)C1CCC2(CO)C(O)CCC(C)(O)C2C1OC1OC(CO)C(O)C(O)C1O,train,6
CC(C)(O)C1Cc2c(ccc3ccc(=O)oc23)O1,train,22
CC(C)(O)C1Cc2cc3ccc(=O)oc3c(OC3OC(CO)C(O)C(O)C3O)c2O1,train,36
CC(C)(O)C1Cc2cc3ccc(=O)oc3cc2O1,train,11
CC(C)(O)C1OC1C1=CC(=O)C2(C)OC2C1O,train,4
CC(C)(O)C1OC2CCC3(C)C(O)(CCC4Cc5c([nH]c6ccccc56)C43C)C2=CC1=O,train,84
CC(C)(O)C1Oc2cc3c(cc2C1O)C(=O)CC(c1ccc(O)cc1)O3,train,7
CC(C)(O)C1Oc2cc3oc(=O)ccc3cc2C1OC1OC(CO)C(O)C(O)C1O,train,22
CC(C)(O)C=C1C(=O)C(C)(C)C(=O)C(C)(C)C1(O)OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O,test,11
CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3C=CC4C(CC(=O)C(=O)C4(C)C)C3(C)C(=O)CC12C,train,3
CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(=CC(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C,train,9
CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C,train,12
CC(C)(O)C=CC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(OC5OC(CO)C(O)C(O)C5O)C(=O)C4(C)C)C3(C)C(=O)CC12C,train,11
CC(C)(O)C=CC1=CC(=O)C(C)(O)CC1O,test,3
CC(C)(O)C=CC1=CC(O)C(C)(O)CC1O,test,1
CC(C)(O)C=CCC(C)(O)C1C(O)CC2(C)C3CCC4C(C)(C)C(=O)CCC4(C)C3CCC12C,train,1
CC(C)(O)C=CCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)CC12C,train,1
CC(C)(O)C=CCC(C)(OC1OC(CO)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,28
CC(C)(O)C=Cc1c(O)c(O)c2ccccc2c1O,train,2
CC(C)(O)C=Cc1c2occc2cc2ccc(=O)oc12,val,3
CC(C)(O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21,train,15
CC(C)(O)CC(=O)O,train,10
CC(C)(O)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1,test,8
CC(C)(O)CC(O)c1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)OC1OC=CC41O,train,8
CC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(O)C4(C)C)C3(C)C(=O)CC12C,train,8
CC(C)(O)CCC(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C,train,1
CC(C)(O)CCC(O)C(C)(O)C1CCC2(O)C3=C(CCC12C)C1(C)CC(O)C(O)CC1C(=O)C3,train,52
CC(C)(O)CCCC(C)(O)c1ccc(C(=O)O)cc1O,train,11
CC(C)(O)CCCCCC1C=CC(=O)O1,train,1
CC(C)(O)CCc1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)OC1OC=CC41,train,1
CC(C)(O)CCc1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)OC1OC=CC41O,train,11
CC(C)(O)CCc1ccc(O)c2oc3cc4c(c(O)c3c(=O)c12)C=CC(C)(C)O4,test,1
CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1,train,12
CC(C)(O)CNc1ncc(-c2ccnc(Nc3ccnc(Cl)c3)n2)c(CC2CC2)n1,train,8
CC(C)(O)COc1ccc2c(Oc3ccc(N)cc3F)ccnc2c1,train,5
CC(C)(O)CS(=O)(=O)Nc1ccc2c(c1)CCN(C(=O)COc1cccnc1)C2,train,14
CC(C)(O)Cc1ccccc1,train,3
CC(C)(O)c1cc(Nc2cc(Oc3cn(C4CC4)nc3C3CCOCC3)ccn2)ccn1,val,17
CC(C)(O)c1cc2c(ccc3ccc(=O)oc32)o1,train,1
CC(C)(O)c1cc2nc(-c3cnc(N)nc3)nc(N3CCOCC3)c2s1,train,4
CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc(F)cc2)cc1,train,11
CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)cc1,val,9
CC(C)(O)c1ccc2c(c1)C(=O)CC1C(C)(C(=O)O)CCCC21C,train,10
CC(C)(O)c1ccc2c(c1)C(O)CC1C(C)(C(=O)O)CCCC21C,train,28
CC(C)(O)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C,train,10
CC(C)(O)c1ccc2c(c1)ncn2-c1cccc(-c2ccccc2C#N)c1,train,4
CC(C)(O)c1ccccc1-c1ccc2[nH]c(C=Cc3ccc(C(F)(F)F)cc3)nc2c1,train,12
CC(C)(O)c1ccccc1CCC(SCC1(CC(=O)O)CC1)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1,train,26
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
CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(C(C)(C)c2ccccc2Cl)n1,test,9
CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1,train,6
CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1,train,10
CC(C)(O)c1nc(-c2cccc(CNC(=O)c3cnc(-c4ccccn4)nc3)c2)no1,val,15
CC(C)(OC1OC(CO)C(O)C(O)C1O)C(O)COc1c2ccoc2cc2oc(=O)ccc12,train,20
CC(C)(OC1OC(CO)C(O)C(O)C1O)C(OC(=O)C=Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,32
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(C)(C2C(O)CC3(C)C4CC(O)C5C(C)(C)C(OC6OCC(O)C(O)C6O)CCC56CC46CCC23C)O1,train,40
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(C)(C2C(O)CC3(C)C4CC(OC5OC(CO)C(O)C(O)C5O)C5C(C)(C)C(OC6OCC(O)C(O)C6O)CCC56CC46CCC23C)O1,train,14
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(O)(CO)C2CC(=O)C(C)(O)C2C1,val,32
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC(O)(CO)C2CC(O)C(C)(O)C2C1,train,11
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1Cc2c(ccc3ccc(=O)oc23)O1,train,4
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1Cc2cc3ccc(=O)oc3c(O)c2O1,train,32
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1Cc2cc3ccc(=O)oc3cc2O1,train,92
CC(C)(OC1OC(CO)C(O)C(O)C1O)C1Oc2cc3oc(=O)ccc3cc2C1O,train,37
CC(C)(OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)C(O)COc1c2ccoc2cc2oc(=O)ccc12,val,24
CC(C)(OCc1nn(Cc2ccccc2)c2ccccc12)C(=O)O,val,13
CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O,train,4
CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12)c1csc(N)n1)C(=O)O,train,10
CC(C)(Oc1ccc(Br)cc1)C(=O)Nc1ccccc1N1CCOCC1,train,5
CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O,val,14
CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,val,2
CC(C)(Oc1ccc(CCNC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc1)C(=O)O,train,10
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,train,81
CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(NS(C)(=O)=O)(C3)C2,train,4
CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1ccc(OCc2ccc(C#N)cc2)cc1,train,5
CC(C)(Oc1ccc(Cl)cc1)C(=O)O,train,21
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1,train,21
CC(C)(Oc1ccc(NC(=O)Nc2ccc(Cc3ccc(NC(=O)Nc4ccc(OC(C)(C)C(=O)O)cc4)c(Cl)c3)cc2Cl)cc1)C(=O)O,val,10
CC(C)(Oc1cccc(CCCCCCCC(=O)O)c1)C(=O)O,train,3
CC(C)(Oc1cccc(CCCCCCCCO)c1)C(=O)O,train,3
CC(C)(SSC(C)(C)C(N)C(=O)O)C(N)C(=O)O,train,1
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1,train,9
CC(C)(Sc1ccc(CCN(CCCCC2CCCCC2)C(=O)NC2CCCCC2)cc1)C(=O)O,test,18
CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)O,train,10
CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,train,11
CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1,train,5
CC(C)(c1ccc(O)c([N+](=O)[O-])c1)c1ccc(O)c([N+](=O)[O-])c1,train,15
CC(C)(c1ccc(O)cc1)c1ccc(C(C)(C)c2ccc(O)cc2)cc1,train,8
CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,train,14
CC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC(O)CCl)cc1,train,5
CC(C)(c1ccc(OCC(O)CCl)cc1)c1ccc(OCC2CO2)cc1,val,5
CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CCl)cc1,train,7
CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CO)cc1,test,22
CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC2CO2)cc1,test,11
CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1,train,8
CC(C)(c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1)c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1,train,16
CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1,train,3
CC(C)(c1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1,val,2
CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1,train,2
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,11
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,train,35
CC(C)=C(CC(=O)O)C(=O)O,test,2
CC(C)=C1CC(=O)C(C)(C2C(O)CC3(C)C4CC=C5C(CC(OC6OC(CO)C(O)C(O)C6O)C(O)C5(C)C)C4(C)C(=O)CC23C)O1,train,29
CC(C)=C1CC(=O)C(C)(C2C(O)CC3(C)C4CC=C5C(CCC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C)C4(C)C(=O)CC23C)O1,test,79
CC(C)=C1CC(=O)C(C)(C2C(O)CC3(C)C4CC=C5C(CCC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C)C4(C)C(=O)CC23C)O1,train,14
CC(C)=C1CC(=O)C(C)(C2C(O)CC3(C)C4CC=C5C(CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C6O)C5(C)C)C4(C)C(=O)CC23C)O1,train,38
CC(C)=C1CC(=O)C(C)CCCC(C)CC1=O,train,10
CC(C)=C1CC2(C)C(=CC1=O)C1OC1C(O)C2C,train,6
CC(C)=C1CC2(C)C(=CC1=O)CCC(O)C2C,val,7
CC(C)=C1CC2C(=C(C)CC1=O)CCC2(C)O,train,5
CC(C)=C1CC2C(C)(CCC(OC(=O)C3(C)OC3C)C2(C)O)CC1=O,train,2
CC(C)=C1CC2C(CCC2(C)O)C(C)(O)CC1=O,train,15
CC(C)=C1CCC23COC(C2)C(O)(C(=O)O)CCC13,train,21
CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O,train,11
CC(C)=CC(=O)CC(CCCC1=CC(=O)OC1)COC(=O)C=Cc1ccc(O)c(O)c1,train,1
CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1,train,5
CC(C)=CC(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1,train,73
CC(C)=CC(=O)OC1Cc2cc3ccc(=O)oc3cc2OC1(C)C,train,82
CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)C=C(C)C,train,25
CC(C)=CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C,train,31
CC(C)=CC(=O)OCC1OC(n2cnc3nc(N)n(C)c(=O)c32)C(O)C(OP(=O)(O)O)C1O,train,2
CC(C)=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O,train,7
CC(C)=CC(O)C12OC1C(=O)C13C(=COC(C)C1=C1C(C)OC3C3C(=O)C4(C(O)C=C(C)C)OC4C(=O)C13)C2=O,train,23
CC(C)=CC(O)CC(C)=CCOc1ccc2ccc(=O)oc2c1,train,27
CC(C)=CC(O)CC(C)C1CCC2(C)C3C(=O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C,train,3
CC(C)=CC1(O)C(=O)C(C)(C)C(=O)C(C)(C)C1OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O,train,13
CC(C)=CC1C(C(=O)O)C1(C)C,train,15
CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,test,2
CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,train,5
CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,train,16
CC(C)=CC1C(CO)C1(C)C,train,13
CC(C)=CC1C(COC2OC(CO)C(O)C(O)C2O)C1(C)C,train,1
CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C6O)C(C)(C)C5CCC4(C)C34COC2(C4)O1,train,17
CC(C)=CC1CC(C)(O)C2C3CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C6O)C(C)(C)C5CCC4(C)C34COC2(C4)O1,train,5
CC(C)=CC1CC(C)C2CCC(C)c3c(O)cc(C(=O)O)c1c32,train,1
CC(C)=CC1CC(C)CCO1,train,3
CC(C)=CC1CC(C2CCC3(C)C4=CCC5C(C)(C)C(=O)CCC5(C)C4CC(C=O)=C23)C(O)O1,train,2
CC(C)=CC1CC(C2CCC3(C)C4=CCC5C(C)(C)C(O)CCC5(C)C4CC(C=O)=C23)C(O)O1,train,1
CC(C)=CC1CC(O)(C2CCC3(C)C2CCC2C4(C=O)CCC(OC5OCC(O)C(OC6OCC(O)C(O)C6O)C5OC5OC(C)C(O)C(O)C5O)C(C)(C)C4CCC23C)C(O)O1,train,33
CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C6O)C(C)(C)C5CCC24C)C3C1(C)O,train,5
CC(C)=CC1COC23CC4(CO2)C(CCC2C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC24C)C3C1(C)O,train,28
CC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C,train,1
CC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,val,1
CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)C,val,3
CC(C)=CC=CC(C)C1CCC2(C)C=C3C(=C(CO)CCC12)C(=O)CC3C,test,1
CC(C)=CCC(=O)C1(O)C(=O)C(C(=O)CC(C)C)C(=O)C1(O)CC=C(C)C,train,1
CC(C)=CCC(=O)C1(O)C(=O)C(C(=O)CC(C)C)C(=O)C1CC=C(C)C,train,1
CC(C)=CCC(O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(O)C(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C,train,8
CC(C)=CCC(O)C(C)=CCOC1OC(CO)C(O)C(O)C1O,train,27
CC(C)=CCC(O)C(C)=CCc1cc(C(=O)O)cc(CC=C(C)CO)c1O,train,17
CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2C1=O,train,2
CC(C)=CCC1(CC=C(C)C)C(=O)C(=O)C(=O)C1O,train,15
CC(C)=CCC1(CC=C(C)C)C(=O)C(C(=O)C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O,train,1
CC(C)=CCC12CCC(c3cc(O)c(O)c(C=CC(C)C)c3)C(CC=C(C)C)(C(=O)CC1=O)C2=O,train,2
CC(C)=CCC12Oc3cc(O)c(C4C=C(C)CC(c5ccc(O)cc5O)C4C(=O)c4cc(O)cc(O)c4)c(O)c3C(=O)C1(O)Oc1cc(O)ccc12,train,82
CC(C)=CCC12Oc3cc(O)c(C4C=C(C)CC(c5ccc(O)cc5O)C4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)C1(O)Oc1cc(O)ccc12,train,1
CC(C)=CCC12Oc3cc(O)ccc3C1(O)Oc1cc(O)c(C3C=C(C)CC(c4ccc(O)cc4O)C3C(=O)c3ccc(O)cc3O)c(O)c1C2=O,train,1
CC(C)=CCC1C(=O)C(C(=O)C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O,test,2
CC(C)=CCC1C(=O)C(C(=O)C(C)C)C(=O)C(O)(CC=C(C)C)C1=O,train,8
CC(C)=CCC1C(=O)C(C(=O)CC(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O,train,6
CC(C)=CCC1C(=O)C(C(=O)CC(C)C)C(=O)C(O)(CC=C(C)C)C1=O,train,90
CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)C(C)C)C(=O)OC2=C(C(CC(=O)O)c2ccccc2)C1(C)C,train,4
CC(C)=CCC1CC2(CC=C(C)C)C(=O)C(C(=O)CC(C)C)C(=O)OC2=C(C(CC(=O)O)c2ccccc2)C1(C)C,train,3
CC(C)=CCC1CC23CC(CC=C(C)C)C(C)(C)C(CC=C(C)C)(C(=O)C(C(=O)c4ccc(O)c(O)c4)=C2OC1(C)C)C3=O,train,4
CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C,train,40
CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)CC12C,train,61
CC(C)=CCC=C(C)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C,train,242
CC(C)=CCC=C(C)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,71
CC(C)=CCC=C(C)C1CNC(C(=O)O)C1CC(=O)O,train,2
CC(C)=CCC=C(C)C=Cc1cc(CCc2cc(O)c(CC=C(C)C)c(O)c2)cc(O)c1O,test,1
CC(C)=CCC=C(C)CCc1c(O)ccc2oc3cc(O)cc(O)c3c(=O)c12,train,1
CC(C)=CCCC(=CCCC(C)=CCCC(=CCO)CO)C(=O)O,train,21
CC(C)=CCCC(=CCCC(C)=CCCC(C)=CCO)C(=O)O,val,3
CC(C)=CCCC(C(=O)O)C1C(O)CC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3,train,52
CC(C)=CCCC(C(=O)O)C1C(O)CC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C,train,33
CC(C)=CCCC(C(=O)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(=O)C(C)(C)C1CC3,train,15
CC(C)=CCCC(C(=O)O)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3,train,9
CC(C)=CCCC(C(=O)O)C1CCC2(C)C3=CCC4C(C)(CCC(O)C4(C)C)C3=CCC12C,train,32
CC(C)=CCCC(C)(O)C1C2CC3(C)C4=CCC5C(C)(C)C(OC6OCC(OS(=O)(=O)O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC13C(=O)O2,train,1
CC(C)=CCCC(C)(O)C1CC=C(C)CC1,test,29
CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C,train,62
CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C,train,231
CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)CC12C,train,68
CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CC12C,train,136
CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)CC12C,train,64
CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C,train,118
CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C,val,218
CC(C)=CCCC(C)(O)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,802
CC(C)=CCCC(C)(O)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,60
CC(C)=CCCC(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C,train,1
CC(C)=CCCC(C)(O)C1CCC2(C)C1CCC1C3(C)CCC(=O)C(C)(C)C3CCC12C,train,2
CC(C)=CCCC(C)(O)C1CCC2(C)C3CCC4C(C)(C)C(OC5OC(CO)C(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CC(O)C12C,train,2
CC(C)=CCCC(C)(O)C1Cc2cc(C(=O)O)cc(CC=C(C)C)c2O1,train,34
CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CCC(C)=CCCC(C)=CCO,test,29
CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)C(O)CCC(C)=CCCC(C)=CCOC1OC(CO)C(O)C(O)C1O,val,21
CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)=CCCC(C)=CCO,val,10
CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)=CCCC(C)=CCCC(C)=CCO,train,5
CC(C)=CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)(O)CCCC(C)=CCCC(C)=CCCC(C)=CCOC1OC(CO)C(O)C(O)C1O,train,13
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CC(C)C2(C)C3CC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C4C(C)(C)C(O)CCC4(C)C3CC(O)C12,train,1
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(=O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C,train,80
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,49
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3=CC(O)C12C,train,78
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C,train,106
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3O)CC12C,train,259
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)CC12C,train,498
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CC12C,train,14
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)CC12C,train,34
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3CCC12C,train,42
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C,val,123
CC(C)=CCCC(C)(OC1OC(CO)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)C3=CCC12C,train,35
CC(C)=CCCC(C)(OC1OC(CO)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)C3C(O)CC12C,train,28
CC(C)=CCCC(C)(OC1OC(CO)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,332
CC(C)=CCCC(C)(OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C1CCC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C,train,23
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)C4O)C(C)(C)C3CCC12C,train,47
CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C,train,29
CC(C)=CCCC(C)(OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C,test,66
CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(O)CC12C,train,64
CC(C)=CCCC(C)(OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O)C1CCC2(C)C1C(O)CC1C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC12C,test,41
CC(C)=CCCC(C)=CC(=O)O,test,8
CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(O)C(C)(O)CCC=C(C)C,train,1
CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)C(=O)C(=O)CC1(C)C,train,1
CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C,train,65
CC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)CCC=C(C)CCC=C(C)C,train,1
CC(C)=CCCC(C)=CCC(O)C(C)=CCc1cc(C(=O)O)ccc1O,train,9
CC(C)=CCCC(C)=CCC1(C)C(=O)C(CC=C(C)C)C(=O)C2=C1OC(C)CC2=O,train,1
CC(C)=CCCC(C)=CCC1=Cc2c(O)c3c(c(CC=C(C)C)c2OC1O)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,train,1
CC(C)=CCCC(C)=CCC=C(C)CCc1c(O)cc2c(c1O)CN(C(CCC(=O)O)C(=O)O)C2=O,train,12
CC(C)=CCCC(C)=CCCC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCC=C(C)C,train,4
CC(C)=CCCC(C)=CCCC(C)=CC=O,train,1
CC(C)=CCCC(C)=CCCC(C)=CCC12OC1C(O)C(C)=CC2=O,train,1
CC(C)=CCCC(C)=CCCC(C)=CCC=C(C)C=Cc1c(C)c(O)c2ccccc2c1O,train,16
CC(C)=CCCC(C)=CCCC(C)=CCC=C(C)CCc1cc(O)cc(O)c1O,train,1
CC(C)=CCCC(C)=CCCC(C)=CCC=C(C)CCc1cc(O)ccc1O,train,1
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCc1cc(C(=O)O)ccc1O,val,1
CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1,train,1
CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2cc(O)c(C)c(C)c2O1,val,3
CC(C)=CCCC(C)=CCCC(C)=CCCC1(C)CCc2cc(O)cc(C)c2O1,train,2
CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C,train,65
CC(C)=CCCC(C)=CCCC(C)=CCO,train,38
CC(C)=CCCC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1,val,78
CC(C)=CCCC(C)=CCCC(C)=CCSc1ccccc1C(=O)O,train,4
CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O,train,12
CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)cc(C)c(C=O)c1O,test,12
CC(C)=CCCC(C)=CCCC(C)=CCc1c(O)cc(CO)c(C=O)c1O,train,1
CC(C)=CCCC(C)=CCCC1(C)C=Cc2c(O)cc(C)c(C=O)c2O1,train,1
CC(C)=CCCC(C)=CCCC1(C)C=Cc2c(O)cc(C=O)c(C=O)c2O1,train,1
CC(C)=CCCC(C)=CCCC1(C)Oc2c(c(O)cc3c2CN(C(CCC(=O)O)C(=O)O)C3=O)CC1O,test,12
CC(C)=CCCC(C)=CCNC(CCC(=O)O)C(=O)O,train,1
CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3,train,7
CC(C)=CCCC(C)=CCO,train,21
CC(C)=CCCC(C)=CCOC1OC(CO)C(O)C(O)C1O,train,1
CC(C)=CCCC(C)=CCOC1OC(CO)C(OC(=O)C=Cc2ccc(O)cc2)C(OC2OC(C)C(O)C(O)C2O)C1O,train,11
CC(C)=CCCC(C)=CCOC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O,train,14
CC(C)=CCCC(C)=CCOC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O,train,26
CC(C)=CCCC(C)=CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O,train,3
CC(C)=CCCC(C)=CCOCC1OC(n2ccc(=O)[nH]c2=O)C(O)C1O,train,11
CC(C)=CCCC(C)=CCOP(=O)(O)OP(=O)(O)O,train,1
CC(C)=CCCC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12,train,92
CC(C)=CCCC(C)=CCOc1c2occc2cc2ccc(=O)oc12,test,64
CC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1,val,29
CC(C)=CCCC(C)=CCOc1ccc2ccc(=O)oc2c1CC=C(C)C,train,7
CC(C)=CCCC(C)=CCOc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1,test,13
CC(C)=CCCC(C)=CCc1c(O)c(CC=C(C)C)c(O)c2c(=O)c3cc(O)ccc3oc12,train,1
CC(C)=CCCC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=CC3CC4C(C)(C)OC(CC=C(C)C(=O)O)(C3=O)C14O2,train,16
CC(C)=CCCC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O,train,1
CC(C)=CCCC(C)=CCc1c(O)c2c(c3c(=O)c4cc(O)ccc4oc13)OC(C)(C)C(O)C2,train,1
CC(C)=CCCC(C)=CCc1c(O)cc(C=Cc2ccccc2)c(C(=O)O)c1O,train,2
CC(C)=CCCC(C)=CCc1c(O)cc(O)c2c(=O)c3cc(O)ccc3oc12,test,1
CC(C)=CCCC(C)=CCc1c(O)cc(O)c2c(=O)c3ccc(O)c(C)c3oc12,train,1
CC(C)=CCCC(C)=CCc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O,train,8
CC(C)=CCCC(C)=CCc1c(O)cc2c(c1O)C(=O)C(O)C(c1ccc(O)cc1)O2,train,7
CC(C)=CCCC(C)=CCc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)c(O)c1)O2,train,8
CC(C)=CCCC(C)=CCc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,test,2
CC(C)=CCCC(C)=CCc1c(O)ccc(C2CC(=O)c3c(O)cc(O)cc3O2)c1O,train,1
CC(C)=CCCC(C)=CCc1c(O)ccc2ccc(=O)oc12,train,5
CC(C)=CCCC(C)=CCc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,train,60
CC(C)=CCCC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)c(O)cc1O,test,59
CC(C)=CCCC(C)=CCc1cc(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O,train,1
CC(C)=CCCC(C)=CCc1cc2ccc(=O)oc2cc1O,test,21
CC(C)=CCCC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C(=O)O)cc2C=O)c1O,train,25
CC(C)=CCCC(C)=CCc1ccc(O)c(C(=O)c2c(O)cc(C=O)cc2C(=O)O)c1O,val,9
CC(C)=CCCC(C)=CCc1ccc(O)c(C2OC(=O)c3cc(C(=O)O)cc(O)c32)c1O,test,3
CC(C)=CCCC(C)C12C=CC(C)(CC1)OO2,train,2
CC(C)=CCCC(C)C1CCC(C)c2c(O)cc(C(=O)O)cc21,train,3
CC(C)=CCCC(C)C1CCC(C)c2c(O)cc(CO)cc21,train,1
CC(C)=CCCC(C)C1CCC(C)c2ccc(C(=O)O)cc21,train,1
CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C(=O)O)C1CC3=O,train,1
CC(C)=CCCC(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3,train,1
CC(C)=CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)CC1CC3,train,1
CC(C)=CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,train,15
CC(C)=CCCC(C)C1c2cc(C(=O)O)c(O)c(O)c2C(C)CC1O,test,2
CC(C)=CCCC(C)CC(=O)O,train,1
CC(C)=CCCC(C)CC=O,train,5
CC(C)=CCCC(C)CCO,train,1
CC(C)=CCCC(C)O,train,2
CC(C)=CCCC1(C)C=CC(CO)C(=O)C=CC(C)(O)C(OC(=O)C=C(C)C)C=C1,train,2
CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O,train,32
CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CCCC1C(C)(C)OC2(CC=C(C)C(=O)O)C(=O)O)C3=O,train,16
CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4O)C3=O,train,16
CC(C)=CCCC1(C)C=Cc2c(c(C)cc3c2[nH]c2ccccc23)O1,train,88
CC(C)=CCCC1(C)C=Cc2c(cc3oc4c(O)ccc(O)c4c(=O)c3c2O)O1,train,1
CC(C)=CCCC1(C)CCC2(C)C3CCC4(C)C(C)C(=O)CCC4C3(C)CCC2(C)C1,train,32
CC(C)=CCCC1(C)Oc2cc3c(c4c2C2C(O4)C(C)(O)CCC21)CN(C(CCC(=O)O)C(=O)O)C3=O,train,11
CC(C)=CCCC1=CC(c2c(O)cc3c(c2O)C(=O)CC(c2ccc(O)cc2O)O3)C(C(=O)c2ccc(O)cc2O)C(c2ccc(O)cc2O)C1,train,1
CC(C)=CCCC1=CCC(C(=O)O)C(C(=O)O)C1,val,1
CC(C)=CCCC1=COC2=C(C)C(=O)C(=O)c3c(C)ccc1c32,train,4
CC(C)=CCCC1C(O)Oc2c(C)cc(O)c3c2C1C=CC3C,train,1
CC(C)=CCCCC1(C)C=Cc2c(cc3oc4c(O)ccc(O)c4c(=O)c3c2O)O1,train,1
CC(C)=CCCc1cnc2c(C)cc(O)c3c2c1CCC3C,train,2
CC(C)=CCN(CCCCNC(=O)CC(=O)O)C(=N)N,train,1
CC(C)=CCN1CCC2(C)c3cc(O)ccc3CC1C2C,train,1
CC(C)=CCN=C1N=CN=C2N=CNC21,val,1
CC(C)=CCNC(CCC(=O)O)C(=O)O,test,1
CC(C)=CCNc1ncnc2[nH]cnc12,train,48
CC(C)=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C(O)C1O,train,2
CC(C)=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,train,21
CC(C)=CCNc1ncnc2ncn(C3OC(CO)C(O)C(O)C3O)c12,val,2
CC(C)=CCO,train,3
CC(C)=CCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O,test,1
CC(C)=CCOc1c(C)cc2oc3c(CC=C(C)C)ccc(O)c3c(=O)c2c1O,train,1
CC(C)=CCOc1c2ccoc2cc2oc(=O)ccc12,val,48
CC(C)=CCOc1c2occc2cc2ccc(=O)oc12,train,100
CC(C)=CCOc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc2c1OC(C)(C)C(O)C2O,train,12
CC(C)=CCOc1cc(O)c2c(c1)OC(c1ccc(O)cc1)C(=O)C2O,train,2
CC(C)=CCOc1cc2oc(=O)ccc2cc1O,train,16
CC(C)=CCOc1ccc(C=CC(=O)c2ccc(O)cc2O)cc1,train,19
CC(C)=CCOc1ccc(C=CC(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1,test,10
CC(C)=CCOc1ccc2c(C)c(CC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)c(=O)oc2c1C,train,1
CC(C)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,13
CC(C)=CCc1[nH]c2ccccc2c1CC1NC(=O)C2CCCN2C1=O,train,5
CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c(C3C=C(C)CC(c4ccc(O)cc4O)C3C(=O)c3ccc(O)cc3O)c(O)cc(O)c2c1=O,train,51
CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c(CC=C(C)C)c(O)cc(O)c2c1=O,train,85
CC(C)=CCc1c(-c2ccc(O)cc2O)oc2c3c(cc(O)c2c1=O)OC(C)(C)C=C3,train,17
CC(C)=CCc1c(=O)cc(O)c2c(O)c3c(=CCC(C)C)ccc(=O)c3oc12,train,1
CC(C)=CCc1c(C)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O,train,1
CC(C)=CCc1c(O)c(-c2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)c2oc(-c3ccc(O)cc3)cc(=O)c2c1O,train,1
CC(C)=CCc1c(O)c(C(=O)CC(C)(C)O)c2oc3cccc(O)c3c(=O)c2c1O,test,1
CC(C)=CCc1c(O)c(CC=C(C)C)c2[nH]c3c(O)cccc3c(=O)c2c1O,train,20
CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C(c1ccc(O)cc1O)CO2,test,10
CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1cc(O)cc(O)c1)O2,train,8
CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,train,3
CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccc(O)cc3)cc(=O)c2c1O,train,1
CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)ccc(O)c3c(=O)c2c1O,train,2
CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)cccc3c(=O)c2c1O,test,24
CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3cc(O)ccc3c(=O)c2c1O,test,1
CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3ccc(O)cc3c(=O)c2c1O,test,1
CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O,train,72
CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3)c(=O)c2c1O,train,51
CC(C)=CCc1c(O)c(CC=C(C)C)c2occ(-c3ccc(O)cc3O)c(=O)c2c1O,train,13
CC(C)=CCc1c(O)cc(C=Cc2cc(O)c3c(c2)CC2C(C)(CC(O)C(O)C2(C)C)O3)cc1O,train,1
CC(C)=CCc1c(O)cc(C=Cc2cc(O)c3c(c2)CC2C(C)(CCC(O)C2(C)C)O3)cc1O,train,1
CC(C)=CCc1c(O)cc(CCc2ccccc2)c(CC=C(C)C)c1O,test,16
CC(C)=CCc1c(O)cc(O)c(C(=O)C=Cc2ccc(O)cc2)c1O,train,2
CC(C)=CCc1c(O)cc(O)c(CC=C(C)C)c1CCc1ccc(O)c(O)c1,train,6
CC(C)=CCc1c(O)cc(O)c2c(=O)c3c(C=CC(C)C)c(O)ccc3oc12,train,1
CC(C)=CCc1c(O)cc(O)c2c(=O)c3c(O)ccc(O)c3oc12,train,1
CC(C)=CCc1c(O)cc(O)c2c(=O)c3c4c(ccc3oc12)OC(C(C)(C)O)C4,train,1
CC(C)=CCc1c(O)cc(O)c2c(=O)c3cc(O)ccc3oc12,train,1
CC(C)=CCc1c(O)cc(O)c2c(=O)c3ccc(O)cc3oc12,val,1
CC(C)=CCc1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,train,43
CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(=O)C2O,test,29
CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O,train,74
CC(C)=CCc1c(O)cc(O)c2c1OC(c1ccccc1)CC2=O,train,16
CC(C)=CCc1c(O)cc(O)c2c1OCC(c1ccc(O)cc1O)C2=O,train,9
CC(C)=CCc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,train,55
CC(C)=CCc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2,val,4
CC(C)=CCc1c(O)cc2oc(-c3ccc(O)cc3)c(O)c(=O)c2c1O,train,3
CC(C)=CCc1c(O)cc2oc(C)cc(=O)c2c1O,train,14
CC(C)=CCc1c(O)cc2oc3cc(C)cc(O)c3c2c1C,train,6
CC(C)=CCc1c(O)cc2oc3cc(O)c(O)c(C=CC(C)C)c3c(=O)c2c1O,train,33
CC(C)=CCc1c(O)cc2oc3cc(O)ccc3c(=O)c2c1O,train,23
CC(C)=CCc1c(O)cc2oc3ccc(O)cc3c(=O)c2c1O,test,1
CC(C)=CCc1c(O)cc2occ(-c3cc(O)c(O)c(C=CC(C)C)c3)c(=O)c2c1O,train,2
CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,train,1
CC(C)=CCc1c(O)ccc(-c2coc3cc(O)cc(O)c3c2=O)c1O,val,6
CC(C)=CCc1c(O)ccc(C(=O)C2C(c3c(O)cc(O)c4c(=O)c(CC=C(C)C)c(-c5ccc(O)cc5O)oc34)C=C(C)CC2c2ccc(O)cc2O)c1O,train,109
CC(C)=CCc1c(O)ccc(C(=O)C=Cc2ccc(O)cc2)c1O,train,29
CC(C)=CCc1c(O)ccc(C(=O)CCc2ccc(O)cc2)c1O,val,7
CC(C)=CCc1c(O)ccc2c1OC(c1ccc(O)c(O)c1)CC2=O,train,1
CC(C)=CCc1c(O)ccc2c1OC(c1ccc(O)cc1)CC2=O,train,16
CC(C)=CCc1c(O)ccc2c1OCC(c1ccc(O)cc1O)C2,train,7
CC(C)=CCc1c(O)ccc2c1OCC(c1ccc(O)cc1O)C2=O,train,1
CC(C)=CCc1c(O)ccc2ccc(=O)oc12,train,50
CC(C)=CCc1c(O)ccc2oc3cc(O)cc(O)c3c(=O)c12,train,1
CC(C)=CCc1c(O)ccc2oc3cc4c(c(O)c3c(=O)c12)C=CC(C)(C)O4,train,1
CC(C)=CCc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c2c(=O)c(OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc12,train,121
CC(C)=CCc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c2c(=O)c(OC3OC(C)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc12,train,113
CC(C)=CCc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c2c1OC(c1ccc(O)cc1)C(=O)C2O,train,63
CC(C)=CCc1c(OC2OC(CO)C(O)C(O)C2O)cc2c(c1O)C(=O)C(O)C(c1ccc(O)cc1)O2,train,17
CC(C)=CCc1c(OC2OC(CO)C(O)C(O)C2O)cc2occ(-c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c(=O)c2c1O,train,2
CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)c(O)c4)coc13)C=CC(C)(C)O2,train,15
CC(C)=CCc1c2c(c(O)c3c(=O)c(-c4ccc(O)cc4O)coc13)C=CC(C)(C)O2,train,6
CC(C)=CCc1c2c(c(O)c3c(=O)c4c(O)ccc(O)c4oc13)CC(C(C)(C)C)O2,train,1
CC(C)=CCc1c2c(c(O)c3c(=O)c4c(O)ccc(O)c4oc13)CC(C(C)(C)O)O2,train,1
CC(C)=CCc1c2c(c(O)c3c(=O)c4cc(O)ccc4oc13)CC(C(C)(C)O)O2,train,1
CC(C)=CCc1c2c(c(O)c3c(=O)ccoc13)C=CC(C)(C)O2,train,52
CC(C)=CCc1c2c(c(O)c3c1OC14C(=CC5CC1C(C)(C)OC4(CC=C(C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2,train,3
CC(C)=CCc1c2c(c(O)c3c1OC1Oc4cc(O)ccc4C1(O)C3=O)C=CC(C)(C)O2,train,25
CC(C)=CCc1c2c(c3oc4c(O)ccc(O)c4c(=O)c3c1O)CC(C(C)(C)O)O2,train,1
CC(C)=CCc1c2c(c3occ(-c4ccc(O)c(O)c4)c(=O)c3c1O)C=CC(C)(C)O2,test,41
CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4)c(=O)c3c1O)C=CC(C)(C)O2,val,39
CC(C)=CCc1c2c(c3occ(-c4ccc(O)cc4O)c(=O)c3c1O)C=CC(C)(C)O2,train,20
CC(C)=CCc1c2c(cc3c4c([nH]c13)C1(C)C(CCC3C(C)(C=CC=C(C)C(=O)O)C(O)CCC31C)C4)C1=C(C2O)C(C)(C)OC(C)(C)C1,train,1
CC(C)=CCc1c2c(cc3c4c([nH]c13)C1(C)C(CCC3C5(C)CC(C=C(C)C(=O)O)OC5(O)CCC31C)C4)C1=C(C2O)C(C)(C)OC(C)(C)C1,test,1
CC(C)=CCc1c2c(cc3ccc(=O)oc13)CC(C(C)(C)O)O2,test,21
CC(C)=CCc1c2ccoc2c(O)c2oc(=O)ccc12,train,14
CC(C)=CCc1cc(-c2cc(=O)c3c(O)c(CC=C(C)C)c(O)cc3o2)ccc1O,train,1
CC(C)=CCc1cc(-c2cc(=O)c3c(O)cc(O)c(CC=C(C)C)c3o2)ccc1O,test,1
CC(C)=CCc1cc(-c2cc(=O)c3cc(CC=C(C)C)c(O)cc3o2)ccc1O,train,56
CC(C)=CCc1cc(-c2coc3c(C(C=C(C)C)c4cc(-c5coc6cc(O)cc(O)c6c5=O)ccc4O)c(O)cc(O)c3c2=O)ccc1O,train,2
CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)cc(O)c3c2=O)ccc1O,train,13
CC(C)=CCc1cc(-c2coc3c(CC=C(C)C)c(O)ccc3c2=O)ccc1O,train,14
CC(C)=CCc1cc(-c2coc3cc(O)ccc3c2=O)ccc1O,train,57
CC(C)=CCc1cc(C(=O)CC(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O,train,9
CC(C)=CCc1cc(C(=O)CC(=O)c2ccc(O)cc2)c(O)cc1O,train,4
CC(C)=CCc1cc(C(=O)Nc2c(O)c3ccc(O)c(C)c3oc2=O)ccc1O,train,1
CC(C)=CCc1cc(C(=O)O)cc(CCC(C)C(=O)C=CC(C)(C)O)c1O,train,36
CC(C)=CCc1cc(C(=O)O)ccc1O,test,4
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,11
CC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)cc(O)c1O,train,2
CC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc(O)c1O,val,2
CC(C)=CCc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O,train,68
CC(C)=CCc1cc(C2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)ccc1O,test,43
CC(C)=CCc1cc(C2CC(=O)c3ccc(O)cc3O2)ccc1O,train,15
CC(C)=CCc1cc(C2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)ccc1O,test,2
CC(C)=CCc1cc(C2Oc3c(ccc(O)c3CC=C(C)C)C(=O)C2O)ccc1O,test,5
CC(C)=CCc1cc(C=CC(=O)c2ccc(O)cc2O)ccc1O,train,3
CC(C)=CCc1cc(CC(N)C(=O)O)ccc1O,train,6
CC(C)=CCc1cc(CCc2cc(O)c(CC=C(C)C)c(O)c2)ccc1O,train,2
CC(C)=CCc1cc(O)c2oc3cccc(O)c3c(=O)c2c1O,train,1
CC(C)=CCc1cc(O)ccc1OC1OC(CO)C(O)C(O)C1O,train,12
CC(C)=CCc1cc(OC2OC(CO)C(O)C(O)C2O)cc(CC=C(C)C)c1C(O)C(=O)O,train,23
CC(C)=CCc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)ccc1O,train,35
CC(C)=CCc1cc2c(=O)c(-c3ccc(O)cc3O)coc2c(CC=C(C)C)c1O,train,6
CC(C)=CCc1cc2c(=O)cc(-c3ccc(O)cc3)oc2cc1O,train,74
CC(C)=CCc1cc2c(c(CC=C(C)C)c1O)OCC(c1ccc(O)cc1O)C2=O,train,30
CC(C)=CCc1cc2c(c(CC=C(C)C)c1O)OCC1c3ccc(O)cc3OC21,train,3
CC(C)=CCc1cc2c(cc1O)OC(c1ccc(O)cc1)CC2=O,test,10
CC(C)=CCc1cc2c(cc1O)OCC1c3ccc(O)cc3OC21,val,4
CC(C)=CCc1cc2c(cc1O)oc(=O)c1c3ccc(O)cc3oc21,train,59
CC(C)=CCc1cc2ccc(=O)oc2cc1O,train,10
CC(C)=CCc1ccc(O)c2c(=O)c3c(O)ccc(O)c3oc12,train,1
CC(C)=CCc1ccc(Oc2c(O)cc(C)cc2CO)c(C(=O)O)c1O,train,6
CC(C)=CCc1ccc2c(c1)C(=c1c(O)c(O)c(=C3C=Nc4ccc(CC=C(C)C)cc43)c(O)c1O)C=N2,test,2
CC(C)=CCn1cnc(=N)c2[nH]cnc21,train,4
CC(C)=CCn1cnc2c1c(=O)n(C)c(=O)n2C,train,1
CC(C)=NOCCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1,train,28
CC(C)=Nc1ncccn1,train,1
CC(C)=c1c(O)c(O)c(=CNc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c2c(O)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=Nc5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)c4c3O)c(C)cc12,train,54
CC(C)=c1c(O)c(O)c(=CNc2ccc(S(N)(=O)=O)cc2)c2c(O)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=Nc5ccc(S(N)(=O)=O)cc5)c4c3O)c(C)cc12,train,39
CC(C)=c1c(O)c(O)c(=CNc2cccc(C(F)(F)F)c2)c2c(O)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=Nc5cccc(C(F)(F)F)c5)c4c3O)c(C)cc12,test,31
CC(C)=c1c(O)c(O)c(=CNc2cccc3c(N)cccc23)c2c(O)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=Nc5cccc6c(N)cccc56)c4c3O)c(C)cc12,train,3
CC(C)=c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1=CCC(O)CC(O)CC(=O)O,train,33
CC(C)=c1nc(NS(C)(=O)=O)nc(-c2ccc(F)cc2)c1=CCC(O)CC(O)CC(=O)O,train,14
CC(C)C(=NC(=O)C(C)CCC(=CCl)Cc1ccccc1)C(=O)N1CCCC1c1nccs1,train,1
CC(C)C(=O)C(=O)O,train,9
CC(C)C(=O)C(O)Cc1c[nH]c2ccccc12,train,1
CC(C)C(=O)C1(C(C)CC(=O)O)CCC(C)C(=O)C1,train,36
CC(C)C(=O)C1C(=O)OC(c2ccoc2)C2(C)C(O)C(O)C34OC5(C)OC3(C12)C(O)C1(O)C(O)C2(C)CC1(O5)C4(C)C2CC(=O)O,train,8
CC(C)C(=O)COc1c2ccoc2cc2oc(=O)ccc12,train,1
CC(C)C(=O)N1C(=O)OC(C)(C)C1Cc1ccccc1,train,2
CC(C)C(=O)N1C(=O)OCC1Cc1ccccc1,test,2
CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C(F)(F)F)c23)CC1,train,9
CC(C)C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,train,10
CC(C)C(=O)NCC(=O)NCC(=O)O,train,6
CC(C)C(=O)NCC(=O)O,train,4
CC(C)C(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,train,10
CC(C)C(=O)NCCS(=O)(=O)N1CCN(CCc2ccccc2)CC1,train,6
CC(C)C(=O)Nc1ccc(S(=O)(=O)NCCCN2CCOC(c3ccccc3)C2)cc1,test,13
CC(C)C(=O)Nc1ccc(SCCN(C(C)C)C(C)C)nn1,test,4
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,train,41
CC(C)C(=O)Nc1nc(=O)c2ncn(C3CC(O)C(CO)O3)c2[nH]1,test,6
CC(C)C(=O)Nc1nc(=O)c2ncn(C3CC(OC(=O)C(C)C)C(CO)O3)c2[nH]1,train,4
CC(C)C(=O)Nc1nc2cc(NC(=O)C3CCN(S(=O)(=O)N4CCCC4)CC3)ccc2s1,train,9
CC(C)C(=O)Nc1nc2n(n1)C(c1ccc(F)cc1)CC(c1ccc(Cl)cc1)N2,train,9
CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1,train,9
CC(C)C(=O)Nc1ncccc1C(=O)NC1CN(C(=O)OC(C)(C)C)C1,train,18
CC(C)C(=O)O,train,30
CC(C)C(=O)OC(C(=O)O)C(OC(=O)C=Cc1ccc(O)c(O)c1)C(OC(=O)C=Cc1ccc(O)c(O)c1)C(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O,val,12
CC(C)C(=O)OC(CC(=O)O)C[N+](C)(C)C,train,3
CC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,9
CC(C)C(=O)OC12CC(C)C3(O)C4=CC(C)C(=O)C4(O)CC(CO)=CC3C1C2(C)C,train,1
CC(C)C(=O)OC1C(O)C(CO)OC(OC2OC(CO)C(O)C(O)C2O)C1O,train,12
CC(C)C(=O)OC1C2C(CC(C)C3=CCC(=O)C31C)OC(=O)C2C,train,64
CC(C)C(=O)OC1c2c(cc(O)c3c2C(=O)c2cccc(O)c2-3)C(=O)C2(C)OC12,train,1
CC(C)C(=O)OC1c2cc3ccc(=O)oc3cc2OC1C(C)(C)OC(=O)C(C)C,train,18
CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CC=C4CC(=O)C=CC4(C)C3C(O)CC12C,train,15
CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C,train,1
CC(C)C(=O)OCC1(N=[N+]=[N-])OC(n2ccc(N)nc2=O)C(OC(=O)C(C)C)C1OC(=O)C(C)C,train,15
CC(C)C(=O)OCC1CCC[N+]2(C)CCCCC12,train,2
CC(C)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,7
CC(C)C(=O)OCC1OC(n2ccc(=NO)[nH]c2=O)C(O)C1O,train,10
CC(C)C(=O)OCC1OC(n2ccc(N)nc2=O)C(C)(F)C1OC(=O)C(C)C,train,6
CC(C)C(=O)Oc1ccc(CO)cc1C(CCN(C(C)C)C(C)C)c1ccccc1,train,13
CC(C)C(=O)Oc1ccc2c(=O)c(Oc3ccc4ccccc4c3)coc2c1,train,3
CC(C)C(=O)SCCCCCC(NC(=O)OC(C)(C)C)C(=O)NC12CC3CC(CC(C3)C1)C2,val,1
CC(C)C(=O)SCCCCCCC(=O)Nc1nc(-c2ccccc2)cs1,train,1
CC(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O,train,4
CC(C)C(=O)c1c(C(C)C)nn2ccccc12,train,5
CC(C)C(=O)c1c(O)cc(O)c(C(C(C)C)C2C(=O)C(C)(C)C(=O)C(C)(C)C2=O)c1O,train,29
CC(C)C(=O)c1c(O)cc(O)c2c1OC1=C(C(=O)C(C)(C)C(=O)C1(C)C)C2C(C)C,train,7
CC(C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C=CC(C)(C)O2,train,1
CC(C)C(=O)c1ccc(C(C)C(=O)O)cc1,train,16
CC(C)C(=O)c1cn(CC(=O)COc2ccc(Oc3ccccc3)cc2)c2ccc(C(=O)O)cc12,train,5
CC(C)C(C#N)OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O,train,8
CC(C)C(C#N)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O,train,12
CC(C)C(C(=O)N(C)C(C)C(N)=O)N(C)C(=O)C1CCCN1C(=O)C=CC=CC(O)C(C)O,train,31
CC(C)C(C(=O)N1CCCC1C(=O)O)N(C)C(=O)C(O)Cc1ccccc1,train,3
CC(C)C(C(=O)NC(C(=O)O)c1ccccc1)n1c(=O)[nH]c2ccccc2c1=O,train,10
CC(C)C(C(=O)NC(Cc1ccccc1)c1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,val,17
CC(C)C(C(=O)NCCc1c[nH]c2ccccc12)n1nnc2ccccc2c1=O,train,15
CC(C)C(C(=O)Nc1c2c(nn1C)CSC2)n1cccc1,train,13
CC(C)C(C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1)c1ccc(Cl)cc1,train,2
CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1,train,9
CC(C)C(C(=O)O)C(=O)C(=O)O,test,1
CC(C)C(C(=O)O)C(O)C(=O)O,train,1
CC(C)C(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21,train,5
CC(C)C(C(=O)O)N1C(=O)C(=Cc2ccc(Br)cc2)SC1=S,train,5
CC(C)C(C(=O)O)N1C(=O)c2ccncc2C1=O,test,1
CC(C)C(C(=O)O)N1Cc2c(cc(O)c3c2OC2(C3)C(C)CCC3C(C)(C)C(O)C(O)CC32C)C1=O,train,31
CC(C)C(C(=O)O)[N+](C)(C)C,train,1
CC(C)C(C(=O)O)n1c(O)c2c(c1O)C1(Br)c3ccccc3C2c2ccccc21,train,3
CC(C)C(C(=O)[O-])[N+](C)(C)C,train,5
CC(C)C(C)(O)C1CN(c2nc(-c3[nH]nc4ncccc34)c(F)cc2Cl)CCN1,train,6
CC(C)C(C)(O)CC(O)C(C)(O)C1CCC2(O)C3=C(CCC12C)C1(C)CC(O)C(O)CC1C(=O)C3,train,13
CC(C)C(C)C(O)C(O)C(C)C1CCC2C3COC(=O)C4CC(O)C(O)CC4(C)C3CCC12C,train,82
CC(C)C(C)C(O)C1CC23CC(=O)C4(O)C(=C2CCC3C1C)C=CC1(O)CC(O)CCC14C,train,1
CC(C)C(C)C=CC(C)C1CCC2C1(C)CCC1C23C=CC2(CC(O)CCC12C)OO3,train,12
CC(C)C(C)C=CC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C,train,124
CC(C)C(C)C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,train,2
CC(C)C(C)C=CC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C,train,1
CC(C)C(C)C=CC(C)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C,val,4
CC(C)C(C)CC(O)C(C)(O)C1CCC2(O)C3=C(CCC12C)C1(C)CC(O)C(O)CC1C(=O)C3,test,12
CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,train,34
CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C,train,2
CC(C)C(C)CCC(C)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C,train,18
CC(C)C(CN1CCC(C)(c2cccc(O)c2)C(C)C1)NC(=O)C1Cc2ccc(O)cc2CN1,train,12
CC(C)C(CO)NC(=O)C(C)n1cccc1,train,4
CC(C)C(CO)NC(=O)c1cc(-c2ccncc2)[nH]n1,train,10
CC(C)C(CO)Nc1nc(Nc2ccc(C(=O)O)c(Cl)c2)c2ncn(C(C)C)c2n1,train,9
CC(C)C(CO)Nc1nc(Nc2cccc(Cl)c2)c2ncn(C(C)C)c2n1,train,5
CC(C)C(N)C(=O)N1CCCC1C(=O)O,train,4
CC(C)C(N)C(=O)NC(C(=O)O)C(C)C,train,1
CC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)O,train,3
CC(C)C(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,1
CC(C)C(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,12
CC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O,test,16
CC(C)C(N)C(=O)NOC(CC(=O)O)C(=O)O,train,1
CC(C)C(N)C(=O)O,train,61
CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21,train,16
CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21,train,17
CC(C)C(N)CC(=O)O,val,12
CC(C)C(N=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)C(N)=O,train,4
CC(C)C(NC(=O)C(C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,10
CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,test,6
CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(N)Cc1c[nH]cn1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CCCCN)C(N)=O,train,4
CC(C)C(NC(=O)C(CCCN=C(N)N)NC(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(=O)NC(C=O)Cc1ccccc1,train,1
CC(C)C(NC(=O)C(N)CC(=O)O)C(=O)O,train,1
CC(C)C(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O,train,5
CC(C)C(NC(=O)C(N)CCCCN)C(=O)O,train,1
CC(C)C(NC(=O)C(N)CO)C(=O)O,train,2
CC(C)C(NC(=O)C(N)Cc1c[nH]cn1)C(=O)O,train,1
CC(C)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O,train,1
CC(C)C(NC(=O)C(N)Cc1ccccc1)C(=O)O,train,3
CC(C)C(NC(=O)C(NC(=O)NC(Cc1ccccc1)C(=O)O)C1CCN=C(N)N1)C(=O)NC(C=O)Cc1ccccc1,train,1
CC(C)C(NC(=O)C(NC(=O)NC(Cc1ccccc1)C(=O)O)C1CCN=C(N)N1)C(=O)NC(CO)Cc1ccccc1,train,1
CC(C)C(NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1)C(=O)N1C(=O)C2CCCN2C(=O)C1Cc1ccccc1,train,5
CC(C)C(NC(=O)C1CCC(=O)N1)C(=O)O,val,2
CC(C)C(NC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCCCC1,train,4
CC(C)C(NC(=O)C1CCCN1)C(=O)O,train,2
CC(C)C(NC(=O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C)C(=O)O,train,18
CC(C)C(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O,train,11
CC(C)C(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C)C(=O)O,test,12
CC(C)C(NC(=O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C(=O)O,train,6
CC(C)C(NC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O,train,7
CC(C)C(NC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(=O)O,train,1
CC(C)C(NC(=O)CCn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,test,5
CC(C)C(NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,val,11
CC(C)C(NC(=O)CN)C(=O)O,train,28
CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,train,26
CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,train,10
CC(C)C(NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,train,9
CC(C)C(NC(=O)Cc1cccc2ccccc12)C(=O)Nc1cccc(C#N)c1,train,3
CC(C)C(NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,test,10
CC(C)C(NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,train,10
CC(C)C(NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,10
CC(C)C(NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O,train,10
CC(C)C(NC(=O)N1CCN(C(=O)NC(C(=O)O)C(C)C)CC1)C(=O)O,train,5
CC(C)C(NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O,val,10
CC(C)C(NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)O,train,8
CC(C)C(NC(=O)N1CCN(c2ccccc2)CC1)C(=O)Nc1ccc(O)cc1,train,15
CC(C)C(NC(=O)N1CCN(c2ncccn2)CC1)C(=O)O,train,9
CC(C)C(NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC(C(=O)O)c1ccccc1,val,2
CC(C)C(NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC(Cc1ccccc1)C(=O)O,train,1
CC(C)C(NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O,train,7
CC(C)C(NC(=O)Nc1ccccc1)C(=O)O,test,5
CC(C)C(NC(=O)Nc1ccccc1C(=O)O)C(=O)O,train,10
CC(C)C(NC(=O)OC(C)(C)C)C(=O)O,train,8
CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccc1,train,5
CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF,train,13
CC(C)C(NC(=O)c1cc(-c2cccnc2)nc2ccccc12)c1nc2ccccc2[nH]1,train,14
CC(C)C(NC(=O)c1cc2ccccc2cc1O)C(=O)O,val,10
CC(C)C(NC(=O)c1ccc(O)cc1)C(=O)N1CCCC1C(=O)Nc1c(O)cccc1C(=O)O,train,36
CC(C)C(NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,test,7
CC(C)C(NC(=O)c1ccc2ccccc2n1)C(=O)NC(CC(=O)O)C(=O)COc1c(F)cccc1F,train,8
CC(C)C(NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,train,9
CC(C)C(NC(=O)c1ccccc1-n1cnnn1)c1nc2ccccc2n1C(C)C,val,15
CC(C)C(NC(=O)c1cccs1)c1nnc(SCC(=O)Nc2nc3ccccc3s2)n1C,train,11
CC(C)C(NC(=O)c1ccncc1C(=O)NC1CCCCCCC1)C(=O)NC1CCCCCCC1,train,10
CC(C)C(NC=O)C(=O)OCC(O)C(O)C(O)C(O)COC(=O)C(NC=O)C(C)C,train,14
CC(C)C(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O,train,5
CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,test,3
CC(C)C(Nc1ncnc2ccccc12)C(=O)O,train,4
CC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)O,train,21
CC(C)C(O)(C(=O)OCC1=CC[N+]2([O-])CCC(O)C12)C(C)O,train,11
CC(C)C(O)(C(=O)OCC1CCN2CCCC12)C(C)O,train,12
CC(C)C(O)(C(=O)OCC1CC[N+]2([O-])CCCC12)C(C)O,train,37
CC(C)C(O)(CC(=O)O)C(=O)O,train,19
CC(C)C(O)(CO)CCOC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O,test,20
CC(C)C(O)(c1ccc2cc(OC(F)F)c(OC(F)F)cc2c1)c1c[nH]nn1,train,25
CC(C)C(O)C(=O)O,train,9
CC(C)C(O)CCCCCC1OCC2=C1C(=O)OC2,train,4
CC(C)C(O)P(=O)(OCc1ccccc1)c1ccc(N(C)C)cc1,train,5
CC(C)C(OC(=O)c1ccccc1)C(C)(C)COC(=O)c1ccccc1,val,6
CC(C)C(Oc1cccc2ccccc12)C(=O)O,train,3
CC(C)C1(C(=O)N2CCc3ccc(C(F)(F)F)cc3C2)CCC(NC2CCc3cc(Br)ccc32)C1,train,5
CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,train,24
CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O,train,16
CC(C)C1(NC(=O)C2C=C3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O,test,14
CC(C)C1(NC(=O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O,train,24
CC(C)C1(O)C=C2C(=O)CC3C(C)(C(=O)O)CCCC3(C)C2CC1,train,12
CC(C)C1(O)NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(C)(C)NC32)n2c1nc1ccccc1c2=O,train,11
CC(C)C1(OC2OC(CO)C(O)C(O)C2O)CC=C(CO)CC1,train,19
CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2=O,train,15
CC(C)C12OC1C1OC13C1(C)CCC4=C(COC4=O)C1CC1OC13C2O,train,1
CC(C)C12SSC3(C(=O)N1C)C(O)C1(C45c6ccccc6NC4N4C(=O)C6(CO)SSC4(C(=O)N6C)C5O)c4ccccc4NC1N3C2=O,train,1
CC(C)C12SSC3(C(=O)N1C)C(O)C1(C45c6ccccc6NC4N4C(=O)C6(CO)SSSSC4(C(=O)N6C)C5O)c4ccccc4NC1N3C2=O,train,1
CC(C)C1=C2C3CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC4(C)C3(C)CCC2(C(O)CN(CCN(C)C)Cc2ccc(Cl)cc2)CC1=O,train,5
CC(C)C1=C2CCC3(C)C(CCC4C5(C)CCCC(C)(C)C5C(=O)CC43C)C2(C)CC1,train,1
CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1,val,46
CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1=O,train,3
CC(C)C1=CC2C(CCC2(C)O)C(C)(O)CC1,train,12
CC(C)C1=CCC(C)(O)C(OC2OC(CO)C(O)C(O)C2O)C1,train,34
CC(C)C1=CCC2(C)C(OC3OC(CO)C(O)C(O)C3O)CCC(C)(O)C2C1,val,1
CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C,train,30
CC(C)C1C(=O)N(S(C)(=O)=O)C2CCN(C(=O)C=CCN3CCCCC3)C12,test,5
CC(C)C1C(=O)N2CCCC2C2(O)OC(C)(NC(=O)C3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)C(=O)N12,val,5
CC(C)C1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12,train,10
CC(C)C1C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)N1C,train,20
CC(C)C1C(=O)Nc2ccccc2N1C(=O)NC(Cc1ccccc1)C(=O)O,train,5
CC(C)C1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23,train,3
CC(C)C1C2CCC1c1c(NC(=O)c3cn(C)nc3C(F)F)cccc12,train,14
CC(C)C1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21,train,39
CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)N2CCC(C(N)=O)CC2)CC1,train,9
CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)N2CCOCC2)CC1,test,5
CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)NC2CC2)CC1,train,9
CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)NCC2CCOCC2)CC1,train,9
CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccccn2)CC1,train,10
CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)NCc2cccnc2)CC1,train,15
CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)NCc2nnc3ccccn23)CC1,train,15
CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)Nc2cnn(C)c2)CC1,train,15
CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)Nc2nncs2)CC1,train,10
CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1,train,55
CC(C)C1CCC(CO)=CC1C=C(CO)C(=O)O,train,25
CC(C)C1CCC(CO)=CC1C=C(CO)C(=O)OCC1(O)CCC(C(C)C)C2C=C(C(=O)O)COC(=O)C21,train,28
CC(C)C1CCC(CO)CC1C=C(CO)C(=O)O,train,1
CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,train,15
CC(C)C1CCC(O)(CCl)C2C(=O)OCC(C(=O)O)=CC12,train,4
CC(C)C1CCC(O)(CO)C2C(=O)OCC(C(=O)OCC3(O)CCC(C(C)C)C4C=C(C(=O)O)COC(=O)C43)=CC12,val,1
CC(C)C1CCC2(C)C(O)CCC(C)(O)C2C1OC1OC(CO)C(O)C(O)C1O,val,11
CC(C)C1CCC2(C)C3CCC45CCCC4C2(CCC(=O)C2(C)COC4(C)CCC2O4)C1N5C3,train,1
CC(C)C1CCC2(C)CC3C(=C(C(=O)O)C45CCC(C)C4CCC35C)CC12,train,1
CC(C)C1CCC2(O)COC(=O)C2C1C=C(CO)C(=O)O,train,14
CC(C)C1CCC2=C(C(=O)OC2)C1C=C(CO)C(=O)O,train,24
CC(C)C1CCC2C1(C)CCC1(C)C3=C(CC(=O)C21C)C1(C)CCC(O)C(C)(C)C1CC3,train,1
CC(C)C1CCC2C1(C)CCC1(C)C3CCC4C(C)(CC(O)C(O)C4(C)C(=O)O)C3=CCC21C,train,1
CC(C)C1CCC2C1(C)CCC1(C)C3CCC4C(C)(CCC(O)C4(C)C)C3=CC(O)C21C,train,1
CC(C)C1CN(c2nc(Nc3cc(C(C)(C)C)[nH]n3)c3cc[nH]c3n2)CCN1,train,4
CC(C)C1CN2C(=NC1c1ccccc1)Sc1ccccc12,train,4
CC(C)C1COC(C2(C3=NC(C(C)C)CO3)CCCCC2)=N1,val,4
CC(C)C1COC(c2cc(Br)cc(C3=NC(C(C)C)CO3)n2)=N1,train,5
CC(C)C1NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(C)(C)NC32)n2c1nc1ccccc1c2=O,train,5
CC(C)C1NC(=O)C(CC2(O)c3ccccc3N3C(=O)C(Cc4ccccc4)NC32)NC1=O,train,17
CC(C)C1NC(=O)C(Cc2c[nH]c3ccccc23)n2c1nc1ccccc1c2=O,train,1
CC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)NC1=O,train,5
CC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(C(C)C)NC1=O,train,1
CC(C)C1NC(=O)C(Cc2ccccc2)NC1=O,train,1
CC(C)C1NC(=O)C(Cc2ccoc2)N(C)C(=O)C(Cc2ccoc2)NC(=O)C(Cc2ccoc2)N(C)C1=O,train,1
CC(C)C1NC(=O)C(NC(=O)NC(CCCN=C(N)N)C(=O)O)CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(C)N(C)C(=O)C(CCc2ccc(O)cc2)NC1=O,test,11
CC(C)C1NC(=O)C(NC(=O)NC(Cc2ccc(O)cc2)C(=O)O)CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(C)N(C)C(=O)C(CCc2ccc(O)cc2)NC1=O,train,12
CC(C)C1NC(=O)C2C(C)CCN2C(=O)CN=C(NC(C(=O)NC(C(=O)NC(CC(=O)O)c2nccs2)C(C)c2ccccc2)C(C)(C)C)C(C(C)(C)C)NC1=O,train,1
CC(C)C1NC(=O)C2CCCN2C(=O)C(CC2CO2)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,train,1
CC(C)C1NC(=O)C2CCCN2C(=O)C(Cc2ccoc2)NC(=O)C(Cc2ccoc2)N(C)C1=O,val,1
CC(C)C1NC(=O)C2CCCN2C1=O,train,9
CC(C)C1NC(=O)C2NC(=O)C(Cc3ccc(O)cc3)NC(=O)C3CCCN3C(=O)C3CC(Oc4ccc(cc4)CC(NC1=O)C(=O)NC(C(C)O)C(=O)NC(C(=O)O)Cc1cn2c2ccccc12)C(=O)N3,train,1
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,15
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,16
CC(C)C1OC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)OC(=O)C(C(C)C)N(C)C(=O)C(C(C)C)OC(=O)C(C(C)C)N(C)C1=O,val,34
CC(C)C1OC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)OC(=O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)OC(=O)C(Cc2ccccc2)N(C)C1=O,test,44
CC(C)C1Oc2ccc(cc2)CC(C(=O)O)NC(=O)C(Cc2ccccc2)NC(=O)C1NC(=O)C(C(C)C)N(C)C,train,1
CC(C)C1c2ccc(F)cc2CCC1(CCN(C)CCCc1nc2ccccc2[nH]1)OC(=O)C1CC1,val,16
CC(C)C=CC=CCC1NC(=O)C2CC(O)CNN2C(=O)COC(=O)C(C)(CO)NC(=O)C2CC(O)CNN2C(=O)C2CC(Cl)CNN2C1=O,train,2
CC(C)C=CC=CCC1NC(=O)C2CC(O)CNN2C(=O)COC(=O)C(C)(CO)NC(=O)C2CCCNN2C(=O)C2CC(Cl)CNN2C1=O,train,1
CC(C)C=NO,train,1
CC(C)CC#N,train,3
CC(C)CC(=NC(=O)C(c1ccccc1)c1oc(O)c(-c2ccccc2)c1O)C(=O)O,train,5
CC(C)CC(=O)C(=O)O,train,15
CC(C)CC(=O)N1CCN(C(=O)CCCCCN)CC1,test,5
CC(C)CC(=O)N1CCc2cc(CNC(=O)c3ccnn3C)ccc21,train,9
CC(C)CC(=O)N=CC(=O)O,train,8
CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C,train,16
CC(C)CC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(C=O)CCCN=C(N)N)C(C)C,train,1
CC(C)CC(=O)NCC(=O)O,train,28
CC(C)CC(=O)NCC(c1ccccc1Cl)c1c[nH]c2ccccc12,train,14
CC(C)CC(=O)NCCn1cc(C(=O)O)c(=O)cc1C(O)c1ccccc1,train,19
CC(C)CC(=O)Nc1[nH]nc2c1CN(C(=O)C1CCN(C)CC1)C2(C)C,train,13
CC(C)CC(=O)Nc1ccc(NC(=S)NC(=O)C2CC2)cc1,train,6
CC(C)CC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1,train,10
CC(C)CC(=O)Nc1nc(-c2ccc(Br)cc2)ns1,train,10
CC(C)CC(=O)Nc1nc2cc3sc(NC(=O)CC(C)C)nc3cc2s1,train,11
CC(C)CC(=O)O,train,3
CC(C)CC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,4
CC(C)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,5
CC(C)CC(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O,train,16
CC(C)CC(=O)OC1C(=O)C(CO)=CC(O)C1C(C)C,train,13
CC(C)CC(=O)OC1C(OC(=O)c2ccccc2)OC(COC(=O)c2cccnc2)C(O)C1OP(=O)(O)O,train,1
CC(C)CC(=O)OC1C(OP(=O)(O)O)C(O)C(CO)OC1n1ccc2ccccc21,train,2
CC(C)CC(=O)OC1C(OP(=O)(O)O)C(O)C(COC(=O)C=Cc2c[nH]cn2)OC1n1ccc2ccccc21,train,1
CC(C)CC(=O)OC1C(Oc2ccc(CCN)cc2)OC(CO)C(O)C1OP(=O)(O)O,train,2
CC(C)CC(=O)OC1C(Oc2ccc(CCN)cc2)OC(COC(=O)c2ccc[nH]2)C(O)C1OP(=O)(O)O,train,1
CC(C)CC(=O)OC1C(Oc2ccc(CCN)cc2)OC(COC(=O)c2ccccc2N)C(O)C1OP(=O)(O)O,test,2
CC(C)CC(=O)OC1OC(C(=O)O)C(O)C(O)C1O,val,2
CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2C3OC3C(O)(CO)C12,val,32
CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(C)(O)C12,train,1
CC(C)CC(=O)OC1OC=C(COC2OC(CO)C(O)C(O)C2O)C2CC(O)C(O)(CO)C12,train,11
CC(C)CC(=O)OC1OC=C(COC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2CC(O)C(CO)C12,train,10
CC(C)CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C,train,14
CC(C)CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)CC(C)C,train,20
CC(C)CC(=O)OCC1(O)CC23CCC4C(C)(C(=O)O)CCCC4(C)C2CCC1C3,val,8
CC(C)CC(=O)OCC1=CCCC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O,train,10
CC(C)CC(=O)OCC1CCC[N+]2(C)CCCCC12,train,2
CC(C)CC(=O)OCC1OC(COC(=O)CC(C)C)(OC2OC(CO)C(O)C(O)C2O)C(OC(=O)CC(C)C)C1OC(=O)CC(C)C,train,14
CC(C)CC(=O)OCC1OC(COC(=O)CC(C)C)(OC2OC(CO)C(O)C(O)C2OC(=O)CC(C)C)C(OC(=O)CC(C)C)C1O,train,7
CC(C)CC(=O)OCC1OC(OC(=O)c2cccnc2)C(OC(=O)Cc2ccccc2)C(OP(=O)(O)O)C1O,test,1
CC(C)CC(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)C=Cc2c[nH]cn2)C(OP(=O)(O)O)C1O,train,1
CC(C)CC(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccccc2)C(OP(=O)(O)O)C1O,train,1
CC(C)CC(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccccc2N)C(OP(=O)(O)O)C1O,train,1
CC(C)CC(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2cccnc2)C(OP(=O)(O)O)C1O,train,1
CC(C)CC(=O)c1c(O)cc(O)cc1O,test,6
CC(C)CC(=O)c1c(O)cc2c(c1O)C(CC(C)C)C1=C(O2)C(C)(C)C(=O)C(C)(C)C1=O,train,15
CC(C)CC(=O)n1cc(C(N)=O)c(=O)cc1C(O)c1ccccc1,train,12
CC(C)CC(C(=O)N1CCc2[nH]c3ccccc3c2C1)N1Cc2ccccc2C1=O,train,11
CC(C)CC(C(=O)NC(C(=O)OC1CCCC1)c1ccccc1)C(O)C(O)=NO,train,14
CC(C)CC(C(=O)NCCCc1nc2ccccc2[nH]1)N1Cc2ccccc2C1=O,train,13
CC(C)CC(C(=O)Nc1ccc(C2CCCC2)cc1)N1CCN(C)CC1,val,5
CC(C)CC(C(=O)Nc1ccc2[nH]ccc2c1)N1Cc2ccccc2C1=O,train,5
CC(C)CC(C(=O)Nc1cccc2[nH]ccc12)N1Cc2ccccc2C1=O,train,5
CC(C)CC(C(=O)Nc1ccn(CC(O)CO)n1)N1CC(Oc2ccccc2Cl)=CC1=O,train,10
CC(C)CC(C(=O)O)N1C(=O)c2ccc(C(=O)O)cc2C1=O,val,5
CC(C)CC(C(=O)O)N1C(=O)c2cccc3cccc(c23)C1=O,train,4
CC(C)CC(C(=O)O)n1cccc1,train,8
CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,train,12
CC(C)CC(C)CC(CC(C)C)OCCOCCOCCO,train,4
CC(C)CC(C)N(c1ccccc1)c1ccc(N)cc1,train,3
CC(C)CC(C)NC1=CC(=O)C(Nc2ccccc2)=CC1=O,test,16
CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1,train,16
CC(C)CC(C)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F,train,19
CC(C)CC(CC(=O)O)(OC1OC(CO)C(O)C(O)C1O)C(=O)O,train,1
CC(C)CC(CC(=O)O)(OC1OC(CO)C(O)C(O)C1O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,val,11
CC(C)CC(CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)(OC1OC(CO)C(O)C(O)C1O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,3
CC(C)CC(CC(N)=O)CC(=O)O,train,2
CC(C)CC(CN)CC(=O)O,train,28
CC(C)CC(CO)NC(=O)CC(O)CC(=O)Cc1ccccc1,train,19
CC(C)CC(CO)Nc1nc(SC(C)c2ccccc2)nc2nc(N)sc12,train,12
CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1,train,2
CC(C)CC(N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O,train,1
CC(C)CC(N)C(=O)N1CCCC1C(=O)O,train,5
CC(C)CC(N)C(=O)NC(C(=O)O)C(C)C,train,5
CC(C)CC(N)C(=O)NC(C(=O)O)C(C)O,train,1
CC(C)CC(N)C(=O)NC(C)C(=O)O,train,14
CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O,val,1
CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)O,train,16
CC(C)CC(N)C(=O)NC(CCC(=O)O)C(=O)O,train,1
CC(C)CC(N)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(N)=O,test,20
CC(C)CC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,4
CC(C)CC(N)C(=O)NC(Cc1c[nH]cn1)C(=O)O,train,1
CC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)O,train,14
CC(C)CC(N)C(=O)NCC(=O)NCC(=O)O,train,5
CC(C)CC(N)C(=O)NCC(=O)O,train,2
CC(C)CC(N)C(=O)Nc1ccc(Oc2ccccc2)cc1,train,3
CC(C)CC(N)C(=O)O,train,57
CC(C)CC(N)CC(=O)O,train,2
CC(C)CC(NC(=O)C(C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,10
CC(C)CC(NC(=O)C(C)(C)NC(=O)c1ccccc1C(F)(F)F)B(O)O,train,9
CC(C)CC(NC(=O)C(C)N)C(=O)O,test,23
CC(C)CC(NC(=O)C(C)n1nnc2ccccc2c1=O)C(=O)O,train,10
CC(C)CC(NC(=O)C(CO)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(N)=O,train,8
CC(C)CC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(NC(=O)C(C)N)C(C)O)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O,train,8
CC(C)CC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C(N)C(C)C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)O)C(C)C)C(C)O,train,1
CC(C)CC(NC(=O)C(Cc1ccccc1)CC(O)C(Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(N)=O,train,17
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)CO)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC(CC(N)=O)C(=O)O,train,11
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,train,6
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)OC(C)(C)C,train,8
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O,train,55
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O,train,11
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O,train,15
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(N)=O,test,5
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)C(=O)NC(CCCN=C(N)N)C(=O)O,train,57
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,train,6
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(F)cc1)C(=O)NC(CCCN=C(N)N)C(=O)O,train,62
CC(C)CC(NC(=O)C(N)C(C)C)C(=O)N1CCCC1C(=O)NC(C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)O)C(C)C,test,1
CC(C)CC(NC(=O)C(N)C(C)O)C(=O)O,train,8
CC(C)CC(NC(=O)C(N)CC(=O)O)C(=O)O,val,2
CC(C)CC(NC(=O)C(N)CCCCN)C(=O)O,train,1
CC(C)CC(NC(=O)C(N)CO)C(=O)O,val,4
CC(C)CC(NC(=O)C(N)Cc1c[nH]cn1)C(=O)O,train,1
CC(C)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O,train,1
CC(C)CC(NC(=O)C(N)Cc1ccccc1)C(=O)O,val,3
CC(C)CC(NC(=O)C(NC(=O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O)C(C)C)C(=O)OC(C)(C)C,train,29
CC(C)CC(NC(=O)C(NC(=O)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12)C(C)C)C(=O)O,train,6
CC(C)CC(NC(=O)C(NC(=O)CNC(=O)CN)C(C)C)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)N1CCCC1C(=O)NCC(=O)O)C(C)C,train,8
CC(C)CC(NC(=O)C(NC(=O)c1cccc(-c2ccccc2)n1)C(C)O)B(O)O,train,6
CC(C)CC(NC(=O)C(O)C(C)C)C(=O)O,test,7
CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O,test,17
CC(C)CC(NC(=O)C(O)C(O)C(CCCN=C(N)N)NC(=O)C(CC(N)=O)NC(=O)CCCc1ccccc1)C1Cc2cccc(O)c2C(=O)O1,train,1
CC(C)CC(NC(=O)C(O)C(O)C(N)CCCN=C(N)N)C1Cc2cccc(O)c2C(=O)O1,test,1
CC(C)CC(NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O,train,9
CC(C)CC(NC(=O)C1CCCN1)C(=O)NCC(N)=O,train,24
CC(C)CC(NC(=O)C1CCCN1)C(=O)O,train,2
CC(C)CC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1)C(=O)CC(N)=O,train,58
CC(C)CC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CC(C)C)NC=O)C(N)=O,train,2
CC(C)CC(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)NCC(N)=O,train,12
CC(C)CC(NC(=O)C1CCCN1C(=O)OCc1ccccc1)C(=O)O,val,9
CC(C)CC(NC(=O)C1OC1C(=O)O)C(=O)NCCCCN=C(N)N,train,16
CC(C)CC(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C)C(=O)O,val,2
CC(C)CC(NC(=O)CCC(N)C(=O)O)C(=O)O,train,5
CC(C)CC(NC(=O)CCCc1ccccc1)c1nc2ccccc2[nH]1,train,15
CC(C)CC(NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,10
CC(C)CC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O,train,10
CC(C)CC(NC(=O)CCn1ccc2ccccc21)C(=O)O,train,10
CC(C)CC(NC(=O)CN)C(=O)N1CCCC1C(=O)NC(CS)C(=O)NC(CC(N)=O)C(=O)OC(=O)OC(C)(C)C,train,65
CC(C)CC(NC(=O)CN)C(=O)O,test,15
CC(C)CC(NC(=O)CNC(=O)C(C)NC(=O)C(Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C)C(=O)NCC(N)=O,train,40
CC(C)CC(NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O,train,5
CC(C)CC(NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O,test,7
CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,train,22
CC(C)CC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,train,10
CC(C)CC(NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,train,9
CC(C)CC(NC(=O)Cc1ccccc1)C(=O)N1CCCCC1,train,3
CC(C)CC(NC(=O)Cc1cn(C)c2ccccc12)c1nc2ccccc2[nH]1,train,11
CC(C)CC(NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,train,7
CC(C)CC(NC(=O)Cn1nc(-c2cccc3ccccc23)ccc1=O)C(=O)O,train,10
CC(C)CC(NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O,test,10
CC(C)CC(NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O,train,9
CC(C)CC(NC(=O)Cn1ncc2ccccc2c1=O)C(=O)O,train,10
CC(C)CC(NC(=O)N1CCc2ccccc21)C(=O)O,train,9
CC(C)CC(NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC(C(=O)O)c1ccccc1,train,1
CC(C)CC(NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC(Cc1ccccc1)C(=O)O,val,2
CC(C)CC(NC(=O)Nc1cccc(-c2nc3ccccc3o2)c1)C(=O)O,val,5
CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,test,4
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NCC(=O)C=[N+]=[N-])C(C)C,train,7
CC(C)CC(NC(=O)OCc1ccccc1)C(=O)O,train,4
CC(C)CC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,train,10
CC(C)CC(NC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)O,train,10
CC(C)CC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,train,6
CC(C)CC(NC(=O)c1cc2ccccc2c(=O)s1)c1nnc2ccccn12,train,15
CC(C)CC(NC(=O)c1cc2ccccc2s1)C(=O)N1CCN(C(=O)C(CO)NS(=O)(=O)c2ccc(Cl)cc2Cl)CC1,train,12
CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,train,10
CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)O,train,10
CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCC(=O)ON=C(N)c1cccs1,train,5
CC(C)CC(NC(=O)c1ccc(Cl)cc1)C(=O)O,train,5
CC(C)CC(NC(=O)c1ccc(F)c(F)c1)C(=O)O,train,5
CC(C)CC(NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,train,9
CC(C)CC(NC(=O)c1ccccc1)C(=O)O,train,5
CC(C)CC(NC(=O)c1ccccc1)C(=O)OCC(Cc1ccccc1)NC(=O)c1ccccc1,val,9
CC(C)CC(NC(=O)c1ccccc1Cl)C(=O)O,train,8
CC(C)CC(NC(=O)c1nc(SCc2ccccc2)ncc1Cl)C(=O)O,train,5
CC(C)CC(NCC(Cc1ccccc1)NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(F)cc1)C(=O)NC(CCCN=C(N)N)C(=O)O,val,37
CC(C)CC(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O,train,12
CC(C)CC(NCc1c(O)ccc2c1oc(=O)c1ccccc12)C(=O)O,train,5
CC(C)CC(NP(=O)(O)OC1OC(C)C(O)C(O)C1O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,11
CC(C)CC(NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C(=O)O,train,6
CC(C)CC(NS(=O)(=O)c1ccccc1)C(=O)O,val,5
CC(C)CC(NS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)O,train,5
CC(C)CC(Nc1c(C(=O)Nc2ccc(Cl)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O,train,4
CC(C)CC(O)(CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,10
CC(C)CC(O)C(=O)O,train,11
CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1(C)CCC2C1C1C(CCC2(C)O)C1(C)C,train,6
CC(C)CC(c1c(O)c(C=O)c(O)c(C=O)c1O)C1CCC(C)(O)C2CC(C(C)(C)O)CCC12C,train,5
CC(C)CC(c1c(O)cc(O)c(C(=O)C(C)C)c1O)C1C(=O)C(C)(C)C(=O)C(C)(C)C1=O,train,7
CC(C)CC1(C(=O)OCc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)CC(=O)OC(C(=O)O)CC(=O)OCC2OC(O1)C(OC(=O)C=Cc1ccc(O)cc1)C(O)C2O,train,10
CC(C)CC1(NC(=O)c2ccccc2)COCOC1=O,train,4
CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1,train,11
CC(C)CC1C(=O)N2CCCC2C2(O)OC(C)(NC(=O)C3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)C(=O)N12,train,5
CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12,train,16
CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3C=C4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12,train,15
CC(C)CC1C(=O)OC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)OC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)OC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)OC(C(C)C)C(=O)N1C,train,8
CC(C)CC1C(=O)OC(Cc2ccccc2)C(=O)N(C)C(CC(C)C)C(=O)OC(C)C(=O)N(C)C(CC(C)C)C(=O)OC(Cc2ccccc2)C(=O)N(C)C(CC(C)C)C(=O)OC(C)C(=O)N1C,train,10
CC(C)CC1CC(=O)Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c21,train,25
CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O,train,8
CC(C)CC1NC(=O)C(C(C)C)NC(=O)C2CSSCC(NC(=O)C(C(C)C)NC1=O)C(=O)N2,train,10
CC(C)CC1NC(=O)C(C(C)O)NC(=O)C2CCCN2C(=O)CNC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC1=O,train,1
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,24
CC(C)CC1NC(=O)C(C)NC(=O)C(CC(C)C)OC(=O)CCCNC1=O,train,8
CC(C)CC1NC(=O)C(C)NC(=O)C(NC(=O)C(N)Cc2ccccc2)Cc2cn(c3ccccc23)C23CC(NC1=O)C(=O)N1C(Cc4ccccc4)C(=O)N(c4ccccc42)C13,test,1
CC(C)CC1NC(=O)C(C)NC1=O,val,1
CC(C)CC1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC1=O,val,1
CC(C)CC1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC1=O,train,1
CC(C)CC1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2,train,5
CC(C)CC1NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC1=O,train,1
CC(C)CC1NC(=O)C(CC(C)C)NC1=O,train,1
CC(C)CC1NC(=O)C(CCC(=O)O)NC(=O)C2CCCN2C(=O)CNC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC1=O,train,1
CC(C)CC1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C)NC(=O)c2ccccc2NC(=O)C(Cc2ccc(O)cc2)N(C)C1=O,train,2
CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC1=O,train,1
CC(C)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)C2CCCCN2C1=O,train,18
CC(C)CC1NC(=O)C(Cc2ccccc2)NC1=O,train,3
CC(C)CC1NC(=O)C(Cc2ccoc2)N(C)C(=O)C(C(C)C)NC(=O)C(Cc2ccoc2)N(C)C1=O,train,1
CC(C)CC1NC(=O)C(Cc2ccoc2)N(C)C(=O)C(C(C)C)NC(=O)C2CCCN2C1=O,train,1
CC(C)CC1NC(=O)C(NC(=O)C2CCC(=O)N2)C(C(C)C)c2ccc3c(c[nH]c3c2)CC(C(=O)O)NC(=O)C(C(C)C)NC1=O,test,1
CC(C)CC1NC(=O)C(NC(=O)C2CCC(=O)N2)C(C(C)C)c2ccc3c4c([nH]c3c2)-n2cnc(c2)CC(C(=O)O)NC(=O)CNC(=O)C(CCCN=C(N)N)NC(=O)C(C4)NC(=O)C(C(C)C)NC1=O,train,1
CC(C)CC1NC(=O)C(NC(=O)NC(Cc2ccccc2)C(=O)O)CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(Cc2c[nH]c3cc(Cl)c(O)cc23)N(C)C(=O)C(CC(C)C)NC1=O,val,1
CC(C)CC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)N(C)C(=O)C(C)NC(=O)C(C(C)C(C)C)N(C)C(=O)CN(C)C(=O)C2CC(O)CN2C1=O,train,2
CC(C)CC1NC(=O)C(NC(=O)c2ncccc2O)OC(=O)C(c2ccccc2)N(C)C(=O)C(C)NC(=O)C(C(C)C(C)C)N(C)C(=O)C(C)(C)N(C)C(=O)C2CC(O)CN2C1=O,train,46
CC(C)CC1NC(=O)C2CC(O)CN2C1=O,train,4
CC(C)CC1NC(=O)C2CC3(O)c4ccccc4NC3N2C1=O,val,6
CC(C)CC1NC(=O)C2CC34CC5C6(C)CCCC(C)(C)C6CCC5(C)N(c5ccccc53)C4N2C1=O,train,7
CC(C)CC1NC(=O)C2CCCN2C(=O)C(C(C)C)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(C(C)O)NC1=O,test,1
CC(C)CC1NC(=O)C2CCCN2C1=O,train,24
CC(C)CC1NC(=O)CCCCCCCC(C)OC(=O)CC1O,train,1
CC(C)CC1NC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O,train,1
CC(C)CC1NC(=O)CNC1=O,train,1
CC(C)CC1NC2N(C1=O)c1ccccc1C2(O)CC1C(=O)NC(C)c2nc3ccccc3c(=O)n21,val,19
CC(C)CC1NC2N(C1=O)c1ccccc1C21CC2C(=O)NC(C)(O1)c1nc3ccccc3c(=O)n12,val,3
CC(C)CC1OC(=O)C2=CCCCC21,train,2
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,test,35
CC(C)CC1OC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)N(C)C(=O)C2CCCN2C1=O,test,1
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,test,38
CC(C)CC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)NC(=O)C2CCCN2C1=O,train,1
CC(C)CC=c1c(=O)ccc2oc3c(O)ccc(=O)c3c(O)c12,train,1
CC(C)CC=c1ccc(=O)c2oc3cc(=O)cc(O)c3c(O)c12,train,1
CC(C)CC=c1ccc(=O)c2oc3cc4c(c(=O)c3c(O)c12)C=CC(C)(C)O4,train,1
CC(C)CCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,train,1
CC(C)CCC(=O)N(Cc1ccco1)C(C(=O)NCc1ccccc1)c1cccnc1,train,1
CC(C)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,train,1
CC(C)CCC(=O)Nc1ccccc1-c1nc(Cc2ccccc2)no1,train,5
CC(C)CCC(=O)O,train,9
CC(C)CCC(O)C(C)C1C(OC2OC(CO)C(O)C(O)C2O)CC2C3CC=C4CC(O)CC(OC5OC(CO)C(O)C(O)C5O)C4(C)C3CCC21C,train,110
CC(C)CCC(O)C1CC(CO)OC1=O,train,12
CC(C)CCC(O)CCOC1OC(CO)C(O)C(O)C1O,test,3
CC(C)CCC(O)CCOC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,train,23
CC(C)CCC1(O)C(=O)C(C)(C)C(OC2OC(CO)C(O)C(O)C2O)C(C)(C)C1O,train,5
CC(C)CCC1(O)OC2C(O)C3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C,train,3
CC(C)CCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,train,2
CC(C)CCCC(=O)Nc1c2sscc-2[nH]c1=O,train,1
CC(C)CCCC(C)(O)c1ccc(C(=O)O)cc1O,train,9
CC(C)CCCC(C)C1CCC2C3=C(CCC21C)C1(C)CCC(O)CC1=CC3,train,2
CC(C)CCCC(C)C1CCC2C3=CC=C4CC(=O)CCC4(C)C3CCC21C,train,24
CC(C)CCCC(C)C1CCC2C3=CC=C4CC(O)CCC4(C)C3CCC21C,val,1
CC(C)CCCC(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC21C,test,1
CC(C)CCCC(C)C1CCC2C3C(=O)C=C4CC(O)CCC4(C)C3CCC12C,train,11
CC(C)CCCC(C)C1CCC2C3C(O)C=C4CC(=O)CCC4(C)C3CCC12C,train,1
CC(C)CCCC(C)C1CCC2C3C(O)C=C4CC(O)CCC4(C)C3CCC12C,train,2
CC(C)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,1
CC(C)CCCC(C)C1CCC2C3CC(=O)C4(O)CC(O)CCC4(C)C3CCC12C,train,1
CC(C)CCCC(C)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C,train,8
CC(C)CCCC(C)C1CCC2C3CC4OC45CC(O)CCC5(C)C3CCC12C,train,1
CC(C)CCCC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,train,7
CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,train,191
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)COc5ccc6c(-c7ccccc7)cc(=O)oc6c5)CCC4(C)C3CCC12C,train,33
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)NCCN(C)C)CCC4(C)C3CCC12C,train,2
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OC(=O)c5ccccc5)CCC4(C)C3CCC12C,train,17
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OP(=O)([O-])OCC[N+](C)(C)C)CCC4(C)C3CCC12C,train,29
CC(C)CCCC(C)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C,train,41
CC(C)CCCC(C)C1CCC2C3CCC4=CC(=NO)CCC4(C)C3CCC12C,train,4
CC(C)CCCC(C)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C,val,17
CC(C)CCCC(C)C1CCC2C3CCC4CC(N)CCC4(C)C3CCC12C,val,4
CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,5
CC(C)CCCC(C)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C,train,8
CC(C)CCCC(C)C1CCC2C3CCC4CCCCC4(C)C3CCC12C,train,13
CC(C)CCCC(C)NC(=O)C1(n2cnnn2)CCCCC1,train,4
CC(C)CCCC(C)NC(=O)c1ccc(Br)o1,train,5
CC(C)CCCC(C)NC(=O)c1ccccc1-n1c(O)c2n(c1=O)C(c1ccc(F)cc1)c1[nH]c3ccccc3c1C2,train,61
CC(C)CCCC(O)C1C(=O)OCC1CO,train,2
CC(C)CCCC(O)C1CC(CO)OC1=O,train,3
CC(C)CCCC1(C)C=Cc2c(O)c3c(c(CCC(C)C)c2O1)OC12C(CC4CC1C(C)(C)OC2(CCC(C)C(=O)O)C4O)C3=O,train,19
CC(C)CCCCC(=O)C1C(=O)OCC1CO,train,1
CC(C)CCCCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,train,1
CC(C)CCCCC(=O)N1CCCC1c1cccnc1,train,1
CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(CCC(C)C)OC(=O)CC(O)CCC(C)C,train,20
CC(C)CCCCC(CC(=O)NC(CO)C(=O)O)OC(=O)CC(O)CCC(C)C,val,15
CC(C)CCCCC(O)C1CC(CO)OC1=O,train,1
CC(C)CCCCCC(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,val,15
CC(C)CCCCCCC(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,12
CC(C)CCCCCCC(O)CC(=O)N1CCCC1c1cccnc1,val,1
CC(C)CCCCCCCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,train,1
CC(C)CCCCCCCC(=O)N1CCCC1c1cccnc1,train,1
CC(C)CCCCCCCC(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,15
CC(C)CCCCCCCC(O)CC(=O)N1CC=CCC1c1cccnc1,train,1
CC(C)CCCCCCCC(O)CC(=O)N1CCCC1c1cccnc1,train,1
CC(C)CCCCCCCC=CC(=O)NC1=COC(CC(O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(O)C1O,train,1
CC(C)CCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O,train,4
CC(C)CCCCCCCCC(=O)N1CCCC1c1cccnc1,train,1
CC(C)CCCCCCCCC(O)CC(=O)N1CCCC1c1cccnc1,train,1
CC(C)CCCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O,train,4
CC(C)CCCCCCCCCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,train,1
CC(C)CCCCCCCCCC(=O)N1CCCC1c1cccnc1,val,1
CC(C)CCCCCCCCCC(O)CC(=O)N1CCCC1c1cccnc1,train,1
CC(C)CCCCCCCCCC(O)CC(=O)OCC(O)CO,train,2
CC(C)CCCCCCCCCCC(=O)N(C)C(CO)C(=O)NC(C)C(=O)NCC(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)O)Cc2ccc(O)c(c2)-c2cc1ccc2O,test,3
CC(C)CCCCCCCCCCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)O,train,1
CC(C)CCCCCCCCCCC(=O)N1CCCC1c1cccnc1,test,1
CC(C)CCCCCCCCCCC(=O)O,train,2
CC(C)CCCCCCCCCCC(=O)OCC(O)CO,train,1
CC(C)CCCCCCCCCCCC(=O)N1CCCC1c1cccnc1,train,1
CC(C)CCCCCCCCCCCC(=O)O,train,3
CC(C)CCCCCCCCCCCC(=O)OCC(O)CO,train,1
CC(C)CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,13
CC(C)CCCCCCCCCCCCC(=O)O,train,13
CC(C)CCCCCCCCCCCCc1cc(O)cc(OS(=O)(=O)O)c1,train,3
CC(C)CCCCCCCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1,train,13
CC(C)CCCCCCCCCCc1c(O)cc(CC(C)C)oc1=O,test,1
CC(C)CCCCCCCCc1c(O)cc(CC(C)C)oc1=O,test,1
CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C,train,25
CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1,train,16
CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C,train,25
CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C,train,14
CC(C)CCCCCCc1c(O)cc(CC(C)C)oc1=O,test,1
CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C,train,6
CC(C)CCCCCc1nc(CCC(=O)N=CC(=O)NC(CO)C(=O)O)cs1,train,1
CC(C)CCCCc1c(O)cc(CC(C)C)oc1=O,train,1
CC(C)CCN(CCC(C)C)C(=O)c1ccc2nc(-c3ccc(C#N)cc3)c(CCCN3CCCC3)n2c1,train,5
CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)C1C,train,4
CC(C)CCNC(=O)C(CC(C)C)NC(=O)C1OC1C(=O)O,test,17
CC(C)CCNC(=O)C1(C)Cn2nc(C(=O)NCCc3c[nH]c4ccccc34)cc2C(=O)N1C,test,17
CC(C)CCNC(=O)C1CCN(c2cncnc2N(C)C)CC1,train,4
CC(C)CCNC(=O)CSc1nccn(-c2ccc(F)c(F)c2)c1=O,test,4
CC(C)CCNC(=O)Cn1c(NCCC(C)C)nc2c1c(=O)n(C)c(=O)n2C,train,15
CC(C)CCNC(=O)c1ccc2c(c1)nc(Nc1[nH]nc3ccc(-c4ccccc4OC(F)(F)F)cc13)n2C1CCC(O)CC1,train,16
CC(C)CCNC(=O)c1cccc2c1CCN2C(=O)C1CC1,val,5
CC(C)CCNC(C(=O)O)c1c[nH]c2ccccc12,test,4
CC(C)CCNCC(O)c1cc(Cl)c(N)c(Cl)c1,train,5
CC(C)CCNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)o1,train,10
CC(C)CCOC(=O)CC(C)C,train,5
CC(C)CCOC(=O)COc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)coc2c1,train,3
CC(C)CCOC(=O)c1ccco1,train,3
CC(C)CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCCC3)cc2)cc1C(N)=O,train,9
CC(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,12
CC(C)CCn1c(CN2CCN(C(=O)C3CC3)CC2)nc2c1c(=O)n(C)c(=O)n2C,train,5
CC(C)CCn1cnc2ccc(NC(=O)Cc3ccc4c(c3)OCCCO4)cc2c1=O,train,13
CC(C)CN,test,3
CC(C)CN(C(=O)c1ccc2c(c1)OCO2)C1CCS(=O)(=O)C1,train,2
CC(C)CN(CC(=O)N1CCN(CC(OCc2ccc3ccccc3c2)c2ccc(Cl)cc2Cl)CC1)CC(C)C,train,5
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,test,10
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,train,36
CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,train,20
CC(C)CN1C(=O)C(=CC(=O)O)c2cccc(F)c21,train,3
CC(C)CN1C(=O)C2(CCCNC2)N=C1NC(=O)OC(C)(C)C,train,5
CC(C)CN1C(=O)CSC(C(=O)N2Cc3ccccc3C2)C1c1ccncc1,train,7
CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCC2,test,4
CC(C)CN1C(=O)c2ccccc2C(C(=O)NCCc2ccccc2)C12CCCCC2,test,4
CC(C)CN1CC(C(=O)Nc2nnc(-c3cccnc3)s2)CC1=O,train,10
CC(C)CN1CCN(C(=O)CN2CCN(Cc3ccccc3F)C2=O)CC1,train,4
CC(C)CN1CCn2cc(S(=O)(=O)Nc3ccc(Cl)cc3F)cc2C1=O,test,9
CC(C)CNC(=O)C=CC=CCCCCCCC=Cc1ccc2c(c1)OCO2,val,7
CC(C)CNC(=O)C=CC=CCCCCCCCCC=Cc1ccc2c(c1)OCO2,val,9
CC(C)CNC(=O)C=CC=CCc1cccs1,train,27
CC(C)CNC(=O)C=CC=Cc1ccc2c(c1)OCO2,train,6
CC(C)CNC(=O)C=CCCCCc1ccc2c(c1)OCO2,train,2
CC(C)CNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,2
CC(C)CNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,2
CC(C)CNC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,1
CC(C)CNC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,1
CC(C)CNC(=O)CCC=Cc1ccc2c(c1)OCO2,test,7
CC(C)CNC(=O)c1cc2nc(C(C)(C)C)cc(C(F)(F)F)n2n1,train,6
CC(C)CNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O,train,15
CC(C)CNS(=O)(=O)c1cc(-c2nc(CC(C)C)cs2)cs1,train,11
CC(C)CNc1ccnc(NCc2csc(-c3ccccc3)n2)n1,test,5
CC(C)CNc1nc(-c2cccc3ncccc23)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12,train,1
CC(C)CNc1nc(C(=O)Nc2cccc3[nH]ccc23)cs1,train,14
CC(C)CNc1nc(N2CCN(CC3CCCOC3)CC2)ncc1C(=O)NCc1ccccc1,train,6
CC(C)COC(=O)NCCc1c[nH]c2ccccc12,train,2
CC(C)COC(=O)Nc1nnc(Sc2ncc(C(F)(F)F)cc2Cl)s1,train,9
CC(C)COC(=O)c1ccccc1C(=O)O,train,11
CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,train,18
CC(C)COC(c1ccc(O)cc1)C(Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1,train,2
CC(C)COC(c1ccc(O)cc1)C1c2cc(O)cc(O)c2C(c2ccc(O)cc2)C1c1cc(O)cc(O)c1,train,1
CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,val,6
CC(C)COP(=O)(OCC(C)C)OCC(C)C,train,31
CC(C)COc1ccc(C(=O)N(Cc2ccc(N(C)C)cc2)Cc2ccco2)cc1,test,3
CC(C)COc1ccc(C(=O)N(Cc2cccc3ccccc23)C2CCS(=O)(=O)C2)cc1,train,3
CC(C)COc1ccc(C(=O)N(Cc2ccccc2)c2ccccn2)cc1,train,7
CC(C)COc1ccc(C(=O)N=C(Cc2ccccc2)C(=O)NCCNC(=O)C(Cc2ccccc2)=NC(=O)c2ccc(OCC(C)C)cc2)cc1,train,7
CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1,train,5
CC(C)COc1ccc2[nH]c3c(c2c1)CCCC3=O,train,2
CC(C)CP(=S)(S)CC(C)C,train,3
CC(C)CS(=O)(=O)NCC(c1ccoc1)N1CCSCC1,train,10
CC(C)CS(=O)(=O)Nc1ccc2c(c1)NC(=O)C(C)(C)CO2,train,10
CC(C)CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,train,5
CC(C)CSc1nc(=O)cc(O)n1-c1ccc(Br)cc1,train,9
CC(C)Cc1[nH]c(O)c(C(C)C)n2c(=O)c3cccc(=O)c3nc12,test,12
CC(C)Cc1cc(-c2nn3c(CSCc4ccccc4)nnc3s2)[nH]n1,train,14
CC(C)Cc1cc(=O)c2c(O)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,train,11
CC(C)Cc1ccc(-c2nc(-c3ccc(CN4CC(C(=O)O)C4)c(F)c3)no2)cc1,train,4
CC(C)Cc1ccc(C(C)C(=O)NCCc2c[nH]c3ccccc23)cc1,train,5
CC(C)Cc1ccc(C(C)C(=O)NS(C)(=O)=O)cc1,train,4
CC(C)Cc1ccc(C(C)C(=O)O)cc1,train,24
CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1,val,5
CC(C)Cc1ccc(C(C)c2nc3nccc(-c4ccnn4C)n3n2)cc1,train,5
CC(C)Cc1cccc(C(=O)O)c1C(=O)O,train,8
CC(C)Cc1nc(O)c(C(C)C)n2c(=O)c3c(nc12)OC=CC=C3,train,10
CC(C)Cc1nc(O)c(C(C)C)n2c(=O)c3ccccc3nc12,train,18
CC(C)Cc1ncc(C(O)C(C)C)[nH]c1=O,train,1
CC(C)Cc1nnc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(O)cc2)s1,train,10
CC(C)Cc1sc(Cl)nc1C(=O)NCCc1c[nH]cn1,test,4
CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1,train,8
CC(C)Cn1c(-c2cccc(C(=O)NC(C)C)c2)nc2cccnc21,test,6
CC(C)Cn1c(=O)c(C2CC(=O)Oc3ccc4c(=O)c(-c5ccc(O)cc5)coc4c32)cc2ccccc21,val,46
CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21,test,10
CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)C4CCCN4)cc3)ccc21,train,1
CC(C)Cn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,train,8
CC(C)Cn1cnc2c(N)nc3ccccc3c21,train,8
CC(C)Cn1nc(CC(=O)NCC(=O)c2ccccc2)c2ccccc2c1=O,train,15
CC(C)Cn1nc(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c2ccccc2c1=O,train,10
CC(C)Cn1ncc2cc(Oc3ccc(F)cc3F)c(C(=O)NCCN(C)C)cc21,train,4
CC(C)N(C(=O)C(=O)O)c1ccc(F)cc1,train,29
CC(C)N(C(=O)C(=O)O)c1ccccc1,train,12
CC(C)N(C(=O)CCl)c1ccccc1,train,13
CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1,train,37
CC(C)N(C(=O)CS(=O)(=O)O)c1ccc(F)cc1,train,34
CC(C)N(C(=O)CS(=O)(=O)O)c1ccccc1,train,15
CC(C)N(C(=O)CSc1nc(=O)n2ccccc2n1)C(C)C,train,5
CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C,train,13
CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C,val,6
CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(C)(=O)=O)CC3)CC2)C1)C(C)C,train,7
CC(C)N(C(=O)n1cnn(-c2ccc(Cl)cc2Cl)c1=O)c1ccc(F)cc1F,train,5
CC(C)N(C)c1nc2cc(C(=O)O)ccc2nc1-c1ccc(F)cc1,train,10
CC(C)N(CC1OC(n2cnc3c(N)ncnc32)C(O)C1O)C1CC(CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1,train,13
CC(C)N(CCC(=O)c1ccc2ccccc2c1)Cc1ccccc1,train,5
CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,test,6
CC(C)N(CCC(c1ccccc1)c1cc(CO)ccc1O)C(C)C,train,5
CC(C)N(CCCCOCC(=O)O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,train,13
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OC(n2cc(Br)c3c(N)ncnc32)C(O)C1O,test,10
CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OC(n2ccc3c(N)ncnc32)C(O)C1O,train,10
CC(C)N(CCCNC(=O)c1cc2sccc2n1C)Cc1ccccc1,train,7
CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C,test,15
CC(C)N(CCO)C(C)C,test,3
CC(C)N(Cc1c(O)ccc2c(=O)c(-c3ccccc3)c(C(F)(F)F)oc12)C(C)C,train,6
CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C,test,7
CC(C)N1C(=O)N(c2ccccc2)CSC1=NC(C)(C)C,train,10
CC(C)N1C(=O)c2ccccc2N2C(=O)CCC21C(=O)Nc1nccs1,train,43
CC(C)N1C(=O)c2ccccc2NS1(=O)=O,train,62
CC(C)N1CC(C)(C)N=C1C(C#N)c1cnnc2ccccc12,train,9
CC(C)N1CCC(CC(=O)N2CCc3c(c(-c4nc(C5CC5)no4)nn3C)C2)CC1,train,5
CC(C)N1CCC(N2CCCN(c3cccc(C(=O)Nc4ccncc4)n3)CC2)CC1,train,5
CC(C)N1CCC(N2Cc3c(c(O)n(-c4ccccc4)c3O)C2)C1=O,train,3
CC(C)N1CCC(NC(=O)c2c(Cl)cccc2Cl)CC1,train,5
CC(C)N1CCN(Cc2cnc(-c3cc(-c4cccc5[nH]ccc45)cc4[nH]ncc34)o2)CC1,train,4
CC(C)N1CCN(c2ccc(C(=O)N3CCCC3)cn2)CC1,train,5
CC(C)N1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1,train,5
CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,train,6
CC(C)N=C(N)N=C(N)Nc1ccc(Cl)cc1,train,6
CC(C)N=NC(N)=S,train,3
CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,train,10
CC(C)NC(=O)C(Cc1ccccc1)N1Cc2ccccc2C1=O,train,4
CC(C)NC(=O)C1(c2ccc(NC(=O)C(C)C)cc2)CCCCC1,train,14
CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1,val,18
CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1,train,11
CC(C)NC(=O)Cn1cc(C(=O)c2cc3cccnc3s2)c2ccccc21,train,16
CC(C)NC(=O)N1CCC(N=C2Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1,train,16
CC(C)NC(=O)N1CCCC(c2nnc(-c3cccs3)o2)C1,val,5
CC(C)NC(=O)NC(C)C,train,5
CC(C)NC(=O)NCCCCCCS(C)=O,train,1
CC(C)NC(=O)NS(=O)(=O)c1cnccc1NC1CC2CCC1C2,train,10
CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(C(=O)O)c1,test,17
CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc1cccc(CO)c1,train,42
CC(C)NC(=O)c1ccc(-c2nc3cc(NS(=O)(=O)c4cc(F)cc(F)c4)ccc3n2C)cc1,train,11
CC(C)NC(=O)c1ccccc1N,val,12
CC(C)NC(=O)c1ccccc1OCC1CCN(C(=O)Cc2ccccc2Cl)CC1,train,5
CC(C)NC(=O)n1cc(O)n(-c2cc(Cl)cc(Cl)c2)c1=O,train,6
CC(C)NC(C)(C)C,train,7
CC(C)NCC(=O)NN=Cc1ccc(OC2CSC2)cc1,train,10
CC(C)NCC(=O)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1,train,2
CC(C)NCC(C(=O)N1CCN(c2ncnc3c2C(C)CC3O)CC1)c1ccc(Cl)cc1,train,9
CC(C)NCC(O)COC(Cn1c2ccccc2c2ccccc21)Cn1c2ccccc2c2ccccc21,train,6
CC(C)NCC(O)COc1ccc(C(O)C(N)=O)cc1,train,12
CC(C)NCC(O)COc1ccc(CC(=O)O)cc1,val,37
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1,train,65
CC(C)NCC(O)COc1ccc(CCO)cc1,test,26
CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1,train,39
CC(C)NCC(O)COc1ccc(COCCOC(C)C)cc1,train,46
CC(C)NCC(O)COc1ccc(OCCOC(C)C)cc1,train,1
CC(C)NCC(O)COc1ccc(OS(=O)(=O)O)c2ccccc12,train,12
CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12,train,16
CC(C)NCC(O)COc1cccc2[nH]ccc12,train,44
CC(C)NCC(O)COc1cccc2ccccc12,train,78
CC(C)NCC(O)c1cc(O)cc(O)c1,train,11
CC(C)NCC(O)c1ccc(N)c(C#N)c1,train,11
CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1,train,70
CC(C)NCC(O)c1ccc(O)c(O)c1,train,10
CC(C)NCC(O)c1cccc(Cl)c1,test,2
CC(C)NCC(O)c1ccccc1,train,1
CC(C)NCC(O)c1ccccc1Cl,train,5
CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1,train,5
CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21,train,1
CC(C)NCCCn1c(Sc2cc(Cl)cc(Cl)c2)nc2c(N)ncnc21,train,4
CC(C)NCCCn1c(Sc2cc3c(cc2I)OCO3)nc2c(N)ncnc21,train,1
CC(C)NCCN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1Cl,val,6
CC(C)NNC(=O)c1ccncc1,val,7
CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C,train,1
CC(C)Nc1cc(-c2c[nH]c(C(=O)NC(CO)c3cccc(Cl)c3)c2)c(Cl)cn1,train,29
CC(C)Nc1cc(-c2csc(N(C)C(=O)c3ccc(F)cc3)n2)ncn1,train,5
CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O,train,6
CC(C)Nc1ccc(Nc2ccccc2)cc1,train,16
CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,train,10
CC(C)Nc1nc(=O)nc(N)[nH]1,train,19
CC(C)Nc1nc(=O)nc(NC(C)C)[nH]1,train,21
CC(C)Nc1nc(Cl)nc(NC(C)C)n1,train,26
CC(C)Nc1nc(N)nc(Cl)n1,train,37
CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1O,val,7
CC(C)Nc1ncccn1,train,2
CC(C)Nc1ncnc2ccc(I)cc12,train,7
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1,train,10
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SCCS1,train,10
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,train,46
CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1,train,5
CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1,train,48
CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1,train,16
CC(C)OC(=O)C(Cc1ccccc1)NC(=O)COc1ccc2c(-c3ccccc3)cc(=O)oc2c1,train,7
CC(C)OC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl,train,4
CC(C)OC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl,train,4
CC(C)OC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)c(Cl)c1,train,5
CC(C)OC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1,val,8
CC(C)OC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1Cl,train,4
CC(C)OC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1ccc(F)cc1,val,6
CC(C)OC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1Cl,val,6
CC(C)OC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1ccccc1C(F)(F)F,train,6
CC(C)OC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-],train,1
CC(C)OC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1cccnc1,train,8
CC(C)OC(=O)C1CCCCN1,train,1
CC(C)OC(=O)CCC(=O)OC(C)C,train,2
CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(F)(F)COc1ccccc1,train,12
CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cccc(C(F)(F)F)c1,train,10
CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1CCC(O)CCc1ccccc1,test,4
CC(C)OC(=O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1,train,2
CC(C)OC(=O)COc1ccc2c(=O)c(-c3ccc(Cl)cc3)coc2c1,train,3
CC(C)OC(=O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1,test,7
CC(C)OC(=O)N1CCC(Oc2ncnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2F)CC1,train,4
CC(C)OC(=O)NC(C(=O)NC(C)c1nc2ccc(F)cc2s1)C(C)C,train,11
CC(C)OC(=O)NC1CCN(Cc2cc(Cl)c3cccnc3c2O)CC1,train,5
CC(C)OC(=O)NC1Cc2c(n(Cc3ccccn3)c3ccc(C#N)cc23)C1,train,5
CC(C)OC(=O)Nc1cccc(Cl)c1,train,14
CC(C)OC(=O)Nc1ccccc1,train,15
CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C,train,10
CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1,train,3
CC(C)OC(=O)c1cc2c(OCC(O)CNC(C)(C)C)cccc2[nH]1,val,1
CC(C)OC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(=O)OC(C)C)cc1OCCOCCO2,train,4
CC(C)OC(=O)c1ccccc1C(=O)OC(C)C,train,18
CC(C)OC(c1ccc(O)cc1)C(Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1,train,2
CC(C)OC(c1ccc(O)cc1)C1c2cc(O)cc(O)c2C(c2ccc(O)cc2)C1c1cc(O)cc(O)c1,test,1
CC(C)OC1OC(CO)C(O)C(O)C1O,train,1
CC(C)OCCCN1C(=O)CCC1c1c[nH]c2ccccc12,train,10
CC(C)OCCCN1CC2=NC(=O)NC(c3ccc(OCc4ccccc4)cc3)C2C1=O,train,11
CC(C)OCCCNC(=O)Nc1sc2c(c1C(N)=O)CC(C)(C)OC2,train,15
CC(C)OCCCn1c(=O)c2ccccc2n2c(CCC(=O)Nc3ccc(F)c(F)c3)nnc12,train,16
CC(C)OCCn1c(=S)[nH]c(=O)c2[nH]ccc21,train,10
CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C,train,6
CC(C)OP(=O)(OC(C)C)SCc1ccccc1,train,6
CC(C)OP(=O)(Oc1ccccc1)Oc1ccccc1,train,15
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,train,10
CC(C)OP(C)(=O)OC(C)C,train,3
CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl,train,21
CC(C)Oc1cc(Cl)ccc1CNc1cc(-c2ccccc2)nc2ncnn12,train,4
CC(C)Oc1cc(Nc2nc(NC(C)c3ccc(F)cn3)ncc2Cl)[nH]n1,test,5
CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCN)cc1,train,5
CC(C)Oc1ccc(-c2cnc3c(-c4ccnc5ccccc45)cnn3c2)cc1,train,7
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1C#N,train,5
CC(C)Oc1ccc(-c2nn(C(C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F,train,17
CC(C)Oc1ccc(-n2cnc3cc(C=Cc4ccc(C(C)(C)O)cc4)ccc32)cc1,test,8
CC(C)Oc1ccc(C(=O)Cn2ccnc2)cc1-n1c(CN2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc2ccccc2c1=O,train,12
CC(C)Oc1ccc(C(=O)NC2CCc3nn(C)c(=O)cc3C2)cc1,train,12
CC(C)Oc1ccc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)cc1,val,10
CC(C)Oc1ccc(C(=O)O)cn1,train,25
CC(C)Oc1ccc(CNC(=O)C2CCc3[nH]cnc3C2)cn1,train,14
CC(C)Oc1ccc(CNC(=O)CSc2nc(=O)c3ccccc3[nH]2)cc1,train,5
CC(C)Oc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)c2ccccc2O3)cc1,train,14
CC(C)Oc1ccc(Cc2ccc(NC3=NCCN3)cc2)cc1,train,4
CC(C)Oc1ccc(F)c(-c2cnc(N)c(C(=O)Nc3cnccc3N3CCCC(C(=O)O)C3)n2)c1,train,9
CC(C)Oc1ccc(N)cc1,train,2
CC(C)Oc1ccc(OCCSc2nnc(-c3ccccc3)n2N)cc1,train,6
CC(C)Oc1ccc(S(=O)(=O)N2CCN(c3ccc(-c4ncco4)c(OCC(=O)O)c3)CC2)cc1,train,9
CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,train,19
CC(C)Oc1ccc2c(=O)c3cc(C(=O)O)ccc3oc2c1,train,5
CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,train,11
CC(C)Oc1ccccc1C1Nc2ccccc2N=C2CC(c3ccc(Cl)cc3)CC(=O)C21,test,7
CC(C)Oc1ccccc1C1Nc2ccccc2N=C2CC(c3ccccc3Cl)CC(=O)C21,train,7
CC(C)Oc1ccccc1NC(=O)c1ccc(S(=O)(=O)C2CCS(=O)(=O)C2)cc1,train,6
CC(C)Oc1ncc(-c2nc(-c3cccc4c3ccn4CCCC(=O)O)no2)cc1Cl,test,9
CC(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)c1F,val,7
CC(C)S(=O)(=O)O,train,1
CC(C)S(=O)(=O)c1ccc(CC(=O)NCC2CCN(c3ncc(F)cn3)CC2)cc1,train,20
CC(C)S(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1,train,12
CC(C)S(=O)(=O)n1c(N)nc2ccc(Br)cc21,train,4
CC(C)SC1OC(CO)C(O)C(O)C1O,train,5
CC(C)SCc1nnc2sc(Cc3cccs3)nn12,train,5
CC(C)Sc1ccc(CC(=O)N2CCC(c3nnc(C(C)C)o3)CC2)cc1,train,4
CC(C)Sc1nc(=O)c2c([nH]1)-c1ccccc1CC2C1CCCC1,train,12
CC(C)Sc1nc(N2CCCC2)c2cnn(CCNC(=O)Cc3ccc(F)cc3)c2n1,train,7
CC(C)Sc1nc2sc(-c3ccccc3)cc2c(=O)n1N,train,3
CC(C)Sc1nnc(CCCCc2nnc(SC(C)C)o2)o1,train,4
CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,train,4
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C,train,5
CC(C)[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,train,5
CC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,15
CC(C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O,train,10
CC(C)c1c(-c2cnn(C(C)(C)C)c2)[nH]c2c(C#N)cnn2c1=O,train,10
CC(C)c1c(C(=O)Nc2ccc(O)cc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O,train,14
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O,train,65
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC1CC(O)CC(=O)O1,test,1
CC(C)c1c(C(=O)Nc2ccccc2O)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O,train,14
CC(C)c1c(C=O)n(C)n(-c2ccccc2)c1=O,train,1
CC(C)c1c(CO)n(C)n(-c2ccccc2)c1=O,train,1
CC(C)c1c(NC(=O)Nc2ccc(Cl)cc2)c(=O)n(-c2ccccc2)n1C,train,12
CC(C)c1c(O)c(-c2cc3c(c(C(C)C)c2O)CCC2C(C)(C)CCCC32C)cc2c1CCC1C(C)(C)CCCC21C,train,11
CC(C)c1c(O)cc(-c2ccncc2)n(-c2ccc(Cl)cc2)c1=O,train,9
CC(C)c1c(O)ccc2c1CCC1C(C)(C)CCCC21C,train,5
CC(C)c1c2cc(-c3ccnc(NC4CCC(NC5CCOCC5)CC4)n3)ccc2nn1C,train,4
CC(C)c1cc(-c2ccc(F)c3ccccc23)nc(N)n1,train,3
CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3C)c2)c(O)cc1O,train,7
CC(C)c1cc(Br)c(NC(=O)Nc2cccnc2)c(Br)c1,test,12
CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,train,14
CC(C)c1cc(C(=O)NN=Cc2cc3c(cc2Cl)OCO3)c(O)c(C(C)C)c1,train,5
CC(C)c1cc(C(=O)NNC(=S)NCC2CCCO2)cs1,train,11
CC(C)c1cc(C(C)C)c(CC(=O)NS(=O)(=O)Oc2c(C(C)C)cccc2C(C)C)c(C(C)C)c1,train,4
CC(C)c1cc(C(C)C)c(S(=O)(=O)NNC(=O)c2ccncc2)c(C(C)C)c1,train,9
CC(C)c1cc(C=C(C#N)C(=O)NCCCc2ccccc2)cc(C(C)C)c1O,train,11
CC(C)c1cc(C=C(C#N)C(N)=O)cc(C(C)C)c1O,train,4
CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1,train,9
CC(C)c1cc(N2CCC(N)C2)nc(N)n1,train,4
CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)cc2Br)ccc1O,train,1
CC(C)c1cc(Oc2c(Cl)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2Cl)n[nH]c1=O,train,9
CC(C)c1cc(Oc2ccccc2)cc(C(C)C)c1NC(=S)NC(C)(C)C,train,5
CC(C)c1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1,val,5
CC(C)c1cc2c(c(O)c1O)C1(C(=O)O)CCCC(C)(C)C1CC2,train,35
CC(C)c1cc2c(c(O)c1O)C13CCCC(C)(C)C1C(O)C2OC3=O,train,9
CC(C)c1cc2c(c(O)c1O)C13CCCC(C)(C)C1C(OC3=O)C2=O,train,6
CC(C)c1cc2c(c(O)c1O)C13CCCC(C)(C)C1C(OC3=O)C2O,train,73
CC(C)c1cc2c(c(O)c1O)C13CCCC(C)(C)C1CC2OC3=O,val,57
CC(C)c1cc2c(c(O)c1OC1OC(CO)C(O)C(O)C1O)CC1(O)CCC(O)C(C)(C)C1CC2,test,12
CC(C)c1cc2c(cc1S(=O)(=O)O)C1(C)CCCC(C)(C(=O)O)C1CC2,train,5
CC(C)c1cc2oc(=O)c(I)c(O)c2c(=O)n1-c1ccccc1,test,8
CC(C)c1ccc(-c2c(N)nnc3c4ccccc4n(C)c23)cc1,train,4
CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1,train,6
CC(C)c1ccc(-c2ccc(NC3CCC(O)CC3)c(C(N)=O)c2)cc1,train,5
CC(C)c1ccc(-c2cn3nc(N4CCC(CN5CCN(C)CC5)CC4)sc3n2)cc1,train,3
CC(C)c1ccc(-c2nc(CC(=O)NC(CCCNC(N)=O)C(=O)O)cs2)cc1,train,12
CC(C)c1ccc(-c2nc(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1,val,8
CC(C)c1ccc(-c2nc(CC(=O)NC(Cc3ccccc3)C(=O)O)cs2)cc1,train,10
CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O,val,21
CC(C)c1ccc(C(=O)O)cc1,train,1
CC(C)c1ccc(C2c3oc(CO)cc(=O)c3OC(=N)C2C#N)cc1,test,4
CC(C)c1ccc(C=CC(=O)N2CCC3(O)CCCCC3C2c2ccc(F)cc2)cc1,train,3
CC(C)c1ccc(C=CC(=O)O)cc1,test,4
CC(C)c1ccc(C=NNC(=O)c2ccc(O)cc2)cc1,train,7
CC(C)c1ccc(CC(=O)N2CCCC(c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1,train,1
CC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1,train,6
CC(C)c1ccc(CC(=O)NC(C)c2ccc(OCC(F)(F)F)cn2)cc1,train,5
CC(C)c1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)cc1,train,4
CC(C)c1ccc(CNCCNC(=O)c2nonc2N)cc1,train,4
CC(C)c1ccc(CO)cc1,train,2
CC(C)c1ccc(CO)cc1OC1OC(CO)C(O)C(O)C1O,train,6
CC(C)c1ccc(N)cc1,train,9
CC(C)c1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C2Cc3ccccc3CN2)cc1,train,1
CC(C)c1ccc(NC(=O)CCC(=O)NCCN2CCCC2)cc1,train,5
CC(C)c1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)cc1,train,5
CC(C)c1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1,test,7
CC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,val,11
CC(C)c1ccc(NC(=O)N(C)C)cc1,val,33
CC(C)c1ccc(NC(=O)c2c(-c3cc(F)ccc3F)ccnc2N2CCC(F)C2)cn1,train,9
CC(C)c1ccc(NC(=O)c2cccs2)c(-c2nc3ccccc3[nH]c2=O)c1,test,10
CC(C)c1ccc(NC(N)=O)cc1,train,8
CC(C)c1ccc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)cc1,train,5
CC(C)c1ccc(O)cc1,train,2
CC(C)c1ccc(OCC(=O)N(Cc2cccn2C)C2CC2)cc1,train,2
CC(C)c1ccc(OCC(=O)NC2CC(C)(C)NC(C)(C)C2)c(Br)c1,train,5
CC(C)c1ccc(OCC(=O)Nc2nc[nH]n2)c(Br)c1,train,10
CC(C)c1ccc(OP(=O)(Oc2ccc(C(C)C)cc2)Oc2ccc(C(C)C)cc2)cc1,train,15
CC(C)c1ccc(S(=O)(=O)Nc2cnc(N3CCCC(CN4CCCC4)C3)c(C(=O)O)c2)cc1,train,10
CC(C)c1ccc(S(=O)(=O)O)cc1,train,3
CC(C)c1ccc2c(c1)C(=O)CC1C(C)(C(=O)O)CCCC21C,val,11
CC(C)c1ccc2c(c1)C(N1CCN(C)CC1)Cc1cccnc1S2,test,5
CC(C)c1ccc2c(c1)C(O)CC1C(C)(C(=O)O)CCCC21C,test,14
CC(C)c1ccc2c(c1)C(O)CC1C(C)(CO)CCCC21C,test,2
CC(C)c1ccc2c(c1)CCC1C(C)(C(=O)O)CCCC21C,train,12
CC(C)c1ccc2c(c1)CCC1C(C)(C(N)=O)CCCC21C,train,15
CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C,val,9
CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1,train,13
CC(C)c1ccc2c(c1O)CCC1C3=C(CCC21C)C(=O)OC3,train,106
CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,train,13
CC(C)c1ccc2sc3ccccc3c(=O)c2c1,test,17
CC(C)c1cccc(=O)c(O)c1,train,8
CC(C)c1cccc(=O)cc1,train,6
CC(C)c1cccc(C(C)C)c1N,train,5
CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O,train,12
CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1,train,17
CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1,train,6
CC(C)c1cccc(C(C)C)c1O,test,3
CC(C)c1cccc(NC(=O)Cn2ccc3sccc3c2=O)c1,train,9
CC(C)c1cccc2c(=O)c(C(=O)NC(CO)Cc3ccccc3)c[nH]c12,train,10
CC(C)c1cccc2sc3ccccc3c(=O)c12,train,3
CC(C)c1ccccc1Cc1cc(C(=O)Nc2ccc(S(=O)(=O)c3ccccc3C(C)(C)C)cc2)c(O)c(O)c1O,train,9
CC(C)c1ccccc1N,train,2
CC(C)c1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1,train,16
CC(C)c1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1C(C)C,test,13
CC(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ccncc1C(=O)NC(CO)CO,train,10
CC(C)c1cnn2c(NCc3ccccc3)cc(NCC3CCNCC3O)nc12,val,9
CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12,train,4
CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(OC3CCCNC3)nc12,train,4
CC(C)c1n[nH]c(NC(=O)c2cc3c(Cl)cccc3[nH]2)n1,test,10
CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,train,72
CC(C)c1nc(CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1,val,13
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=O,train,1
CC(C)c1nc(NCCCN(C)C)c(C#N)c2c1CCCC2,val,5
CC(C)c1nc(S(=O)(=O)NCC(c2ccco2)n2cccn2)cn1C,train,5
CC(C)c1nc2c(NC(=O)CC3CCCCC3)cccn2n1,train,6
CC(C)c1nc2ccccc2n1C1CN(S(=O)(=O)c2ccc3oc(=O)n(C)c3c2)C1,train,1
CC(C)c1ncc(-c2ccncc2)c(C2CCC(CNC(=O)c3cccnc3)CC2)n1,train,1
CC(C)c1nccc(N2CCN(c3cc(=O)[nH]nc3-c3ccccc3)CC2)n1,train,5
CC(C)c1nccn1CC1CCN(C(=O)C2CCN(S(C)(=O)=O)CC2)CC1,train,9
CC(C)c1ncnc(N(C)C2CCCN(C(=O)C3CC(F)(F)C3)C2)c1F,train,5
CC(C)c1nn(C(=O)NC(C)(C)C)c(=O)n1N,train,4
CC(C)c1nn2cnn(CCC(=O)O)c(=O)c2c1Br,train,4
CC(C)c1nnc(N2CCC(COc3ccc4nnc(C5CC5)n4n3)C2)s1,train,4
CC(C)c1nnc(NC(=O)CSc2nnc3c(n2)[nH]c2ccccc23)s1,train,9
CC(C)c1nnc(NC(=O)c2nc(S(C)(=O)=O)ncc2Br)s1,train,5
CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12,train,5
CC(C)c1nnc2ccc(SCC(=O)Nc3ccccc3)nn12,train,15
CC(C)c1noc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4F)c3[N+](=O)[O-])CC2)n1,train,10
CC(C)c1noc(CCCn2cc(O)c(-c3nc4ccccc4[nH]3)c2N)n1,train,11
CC(C)c1noc(CN2C3CCC2CC(n2cccn2)C3)n1,test,4
CC(C)c1noc(CN2CCC(N(C)S(C)(=O)=O)C2)n1,train,4
CC(C)c1noc(CN2CCN(c3nsc4ccccc34)CC2)n1,train,4
CC(C)c1noc(N2CCC(COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)CC2)n1,test,7
CC(C)c1ocnc1CN1CCN(c2nc(C(C)(C)C)nc3c2CCC3)CC1,train,4
CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C=Cc2cccc(C(=O)O)c2)c(Cl)c1,train,9
CC(C)c1sc(Br)nc1C(=O)NCCc1c[nH]c2ccccc12,train,2
CC(C)n1c(=O)[nH]c2cc(-c3noc(CN4C(=O)COc5ccc(Cl)cc54)n3)ccc21,test,9
CC(C)n1c(=O)n(C)c2cnc3cc(F)c(-c4ccc(OCCCN5CCCCC5)nc4)cc3c21,train,3
CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21,train,46
CC(C)n1c(CO)nc2c(F)cc(-c3nc(Nc4ccc(CN5CCNCC5)cn4)ncc3F)cc21,train,4
CC(C)n1c(N2CC3CN(C(=O)Cn4ncccc4=O)CC3C2)nc2ccccc21,train,4
CC(C)n1c(Oc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C,train,5
CC(C)n1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc2c1=O,train,9
CC(C)n1cc2cc(C(=O)NCCc3cccnc3)sc2c1,train,5
CC(C)n1ccc2c(NC(=O)c3cn(C)c(=O)c4ccccc34)cccc21,train,7
CC(C)n1ccc2ccc(C(=O)N3CCCC4=CC5CC(CN6CCCCC56)C43)cc21,train,17
CC(C)n1cnc(S(=O)(=O)N(C)C2CN(Cc3noc4ccc(Cl)cc34)C2)c1,train,5
CC(C)n1cnc(S(=O)(=O)NCC2(O)Cc3ccccc3C2)c1,train,11
CC(C)n1cnc2c(NCCc3ccc(O)cc3)nc(-c3csc4ccccc34)nc21,test,9
CC(C)n1cnc2c(NCc3cccc(C(F)(F)F)c3)ncnc21,train,5
CC(C)n1cnc2c(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CCCCC3CCO)nc21,val,8
CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NC3CCCCC3N)nc21,train,5
CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(NCCO)nc21,train,5
CC(C)n1nc(-c2cc3c(Cl)cccc3[nH]2)c2c(N)ncnc21,test,1
CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21,test,11
CC(C)n1nc(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)c2c(N)ncnc21,train,16
CC(C)n1nc(-c2ccc3oc(N)nc3c2)c2c(N)ncnc21,train,5
CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1C2CN(C3COC3)CC21,train,5
CC(C)n1nc(C#Cc2ccccc2)c2c(N)ncnc21,val,5
CC(C)n1nc2c(S(=O)(=O)N3CCCCC3)cccn2c1=O,train,4
CC(C)n1ncc2c(C(=O)NCC(c3cccs3)N3CCOCC3)cc(-c3ccccc3)nc21,train,1
CC(C)n1ncc2cnc(Nc3cc(C4CCNC4)nc(N4CCC(F)(F)C4)n3)cc21,val,5
CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O,test,4
CC(C)n1nnc2ccc(NC(=O)CCn3cccc3)cc2c1=O,train,13
CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,train,1
CC(C1CC1)C(O)(Cn1[nH]cnc1=O)c1ccc(Cl)cc1,train,1
CC(C1CC1)C(O)(Cn1cnc(=O)[nH]1)c1ccc(Cl)cc1,train,1
CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1,test,22
CC(C1CC1)n1cnc2c(NCc3cccc(C(F)(F)F)c3)nc(NCCN(C)C)nc21,test,5
CC(C1CCCCC1)n1c(-c2cc3c(cc2Br)OCO3)nc2cc(C(=O)Nc3ccc(C#N)cc3)ccc21,train,13
CC(C1CCCCN1)C1C(O)CC2C3C=CC4CC(O)CCC4(C)C3CCC21C,train,1
CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C(=O)CC1(O)C(C)=CC(=O)CC1(C)C,train,2
CC(C=C=C1C(C)(C)CC(O)CC1(C)O)=CC=CC=CC=C(C)C=C1C=C(C=CC23OC2(C)CC(O)CC3(C)C)C(=O)O1,train,1
CC(C=CC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,train,2
CC(C=CC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,5
CC(C=CC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,6
CC(C=CC(=O)O)=CCC(O)C(C)=CCCC(C)C(C)O,train,9
CC(C=CC(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,train,1
CC(C=CC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,val,1
CC(C=CC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,2
CC(C=CC(C)=CC1Cc2nc(cs2)C(C)CC(N)CC(=O)OC(C)C=C(C)C=CCC(=O)O1)=CCN(C)C,test,2
CC(C=CC1(C)C(C)=CCC(=O)C1C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O,test,15
CC(C=CC1(C)C(C)CCC(=O)C1C)=CCc1c(O)c(Cl)c(C)c(C=O)c1O,train,5
CC(C=CC1(C)C(C)CCC(=O)C1C)=CCc1c(O)cc(C)c(C=O)c1O,train,12
CC(C=CC1(O)C(C)(C)CC(O)CC1(C)O)OC1OC(CO)C(O)C(O)C1O,train,10
CC(C=CC1(O)C(C)(C)CCCC1(C)OC1OC(C)C(O)C(O)C1O)=CC(=O)O,train,2
CC(C=CC1(O)C(C)(C)CCCC1(C)OC1OC(C)C(O)C(O)C1O)=CC(=O)OC12CC=COC1(OC1OC(CO)C(O)C(O)C1O)CC(C)(O)C2,train,1
CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O,train,99
CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)OC1OC(CO)C(O)C(O)C1O,train,2
CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC=O,train,7
CC(C=CC1(O)C(C)=CC(=O)CC1(C)COC1OC(CO)C(O)C(O)C1O)=CC(=O)O,train,11
CC(C=CC1(O)C(C)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O,train,8
CC(C=CC1(O)C(C)CC(=O)CC1(C)C)OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O,train,8
CC(C=CC1(O)C(C)CC(O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O,train,7
CC(C=CC1(O)C2(C)COC1(C)CC(=O)C2)OC1OC(CO)C(O)C(O)C1O,train,6
CC(C=CC1(O)C2(C)COC1(C)CC(O)C2)=CC(=O)O,train,1
CC(C=CC1(O)C2(C)COC1(C)CC(O)C2)=CC(=O)OC1OC(CO)C(O)C(O)C1O,train,5
CC(C=CC1(O)C2(C)COC1(C)CC(OC1OC(CO)C(O)C(O)C1O)C2)=CC(=O)O,train,11
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O,train,33
CC(C=CC1=CC2=CC(=O)C(C)(O)C(O)C2=CO1)=CC(C)CCO,train,18
CC(C=CC=C(C)C(=O)OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=Cc1ccc(O)c(O)c1)=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,9
CC(C=CC=C(C)C(=O)OC1OC(CO)C(O)C(O)C1O)=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,20
CC(C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,33
CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C,train,16
CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CCCC1(C)C,train,1
CC(C=CC=C(C)C=CC1=C(C)CC(O)C(O)C1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)C(O)C1(C)C,train,1
CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC12OC1(C)CC(O)CC2(C)C,train,1
CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C,train,320
CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C,train,86
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C,train,1
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,train,97
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)C(=O)C(=O)CC1(C)C,train,1
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O,train,8
CC(C=CC=C(C)C=CC1C(C)C(=O)C(=O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)C(=O)C(=O)CC1(C)C,train,10
CC(C=CC=CC=CCNC(=O)C(O)CC(C)C)=CC=CC=C(C)C(O)CC(=O)N=C(C)C=CC=CCC(C)C(=O)O,train,1
CC(C=CC=CCCCNC(=O)C(O)CC(C)C)=CC=CC=C(C)C(O)CC(=O)N=C(C)C=CC=CCC(C)C(=O)O,train,1
CC(C=Cc1c(C)c(O)c2ccccc2c1O)=CCCC(C)CCCC(C)CCCC(C)C,train,70
CC(C=Cc1ccc2c(c1)OCO2)=NNC(=O)c1cncc(Br)c1,val,5
CC(C=O)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,train,43
CC(C=O)=CCCC(C)C1CCC(C)c2c(O)cc(C(=O)O)cc21,train,2
CC(C=O)=CCCC(C)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C,test,19
CC(C=O)Cc1ccc(C(C)C)cc1,test,2
CC(C=O)NCc1ccccc1,val,1
CC(CC(=O)C1OC1(C)C)C1C(=O)CC2(C)C3=CCC4C(C)(C)C(OC5OCC(O)C(O)C5O)CCC45CC35C(O)CC12C,train,21
CC(CC(=O)CC(C)(O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O,train,41
CC(CC(=O)CC(C)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(=O)O,test,25
CC(CC(=O)CC(C)C1CC(=O)C2(C)C3C(=O)CC4C(C)(C)C(=O)CCC4(C)C3C(=O)C(=O)C12C)C(=O)O,test,37
CC(CC(=O)CC(C)C1CC(=O)C2(C)C3C(O)CC4C(C)(C)C(=O)CCC4(C)C3C(=O)C(=O)C12C)C(=O)O,train,15
CC(CC(=O)CC(C)C1CC(=O)C2(C)C3C(O)CC4C(C)(C)C(O)CCC4(C)C3C(=O)C(=O)C12C)C(=O)O,train,54
CC(CC(=O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O)C(=O)O,train,10
CC(CC(=O)CC(C)C1CC(O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(O)C(C)(C)C1CC3O)C(=O)O,test,48
CC(CC(=O)NC(=O)c1coc(C=CCCCCCCCCC(=O)O)cc1=O)C(=O)O,train,2
CC(CC(=O)NC1CCCCCC1)=NNC(=O)c1cnccn1,train,5
CC(CC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,1
CC(CC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,test,1
CC(CC(=O)NCc1ccco1)=NNC(=O)COc1ccc(C)cc1Br,train,9
CC(CC(=O)Nc1ccccc1-c1nn[nH]n1)CC(C)(C)C,train,10
CC(CC(=O)Nc1ccccc1C)=NNC(=O)Cc1csc(N)n1,train,5
CC(CC(=O)O)C(=O)O,train,18
CC(CC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,test,1
CC(CC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,1
CC(CC(=O)O)C1CCC2C3C(O)CC4CC(OC5OC(C(=O)O)C(O)C(O)C5O)CCC4(C)C3CCC12C,test,1
CC(CC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,1
CC(CC(=O)O)CC(=O)O,train,30
CC(CC(=O)O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,1
CC(CC(=O)OCC1OC(Oc2ccc(CCN)cc2)C(OC(=O)c2ccccc2N)C(OP(=O)(O)O)C1O)OC1OC(C)C(O)CC1O,train,2
CC(CC(=O)c1ccc(Cl)cc1)=Nc1cccc(O)c1,test,13
CC(CC(C)(C)C(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,1
CC(CC(C)(C)C)CP(=O)(O)CC(C)CC(C)(C)C,train,14
CC(CC(C)C(O)C(C)C(=O)O)C(O)CC(=O)c1ccc(N)cc1,train,1
CC(CC(C)C)=NNc1nc(O)c(CC(=O)Nc2cccc(C(F)(F)F)c2)s1,train,11
CC(CC(C)OC1OC(CO)C(O)C(O)C1O)OC(=O)C=Cc1ccc(O)cc1,train,35
CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O,train,23
CC(CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)OC(C)(C)C)C(=O)O,test,22
CC(CC(O)C(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,5
CC(CC(O)C(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,5
CC(CC(O)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,5
CC(CC(O)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,1
CC(CC(O)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,1
CC(CC(O)C(C)(O)C1CCC2(O)C3=C(CCC12C)C1(C)CC(O)C(O)CC1C(=O)C3)C(C)(C)O,val,90
CC(CC(O)C(C)(O)C1CCC2(O)C3=C(CCC12C)C1(C)CC(O)C(O)CC1C(=O)C3)C(C)(O)CO,train,15
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,13
CC(CC(O)C(O)C(C)(C)O)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1,test,35
CC(CC(O)C(O)C(C)(C)O)C1=C2CCC3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1O,train,6
CC(CC(O)C(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,train,25
CC(CC(O)C1OC1(C)C)C1=C2CC(O)C3C4(C)CCC(=O)C(C)(C)C4CCC3(C)C2(C)CC1,train,33
CC(CC(O)CCCCC(O)CC(=O)O)OC1OC(C)C(O)CC1O,train,5
CC(CC12CCCN1C(=O)C1CCCN1C2=O)OC(N)=O,train,19
CC(CC1CC=CC(=O)O1)OC(=O)CCc1ccc(O)c(O)c1,train,30
CC(CC1OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C(C)C)NC(=O)C2CCCN2C1=O)C(=O)O,train,1
CC(CC=C1C(C)C(=O)CC2C(C)(C)CCCC12C)CC(=O)O,train,22
CC(CC=C1C(C)C(=O)CCC1(C)C)OC1OC(CO)C(O)C(O)C1O,train,11
CC(CC=CC(C)(C)O)C1CCC(C)(O)C(O)C1,train,1
CC(CC=CC(C)(C)O)C1CCC2(C)C3C(=O)C=C4C(CCC(O)C4(C)C)C3(C)CCC12C,val,3
CC(CC=CC(C)(C)O)C1CCC2(C)C3C(OC4OC(CO)C(O)C(O)C4O)C=C4C(CCC(O)C4(C)C)C3(C=O)CCC12C,train,11
CC(CC=CC(C)(C)O)C1CCC2(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC12C,val,1
CC(CC=CCC(C)C(=O)O)C(=O)O,train,2
CC(CCC(=O)CF)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C,train,4
CC(CCC(=O)N(C)CC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,1
CC(CCC(=O)N(C)CC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,1
CC(CCC(=O)N(C)CC(O)C(O)C(O)C(O)CO)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,1
CC(CCC(=O)N(C)CC(O)C(O)C(O)C(O)CO)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,2
CC(CCC(=O)N(C)CCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,1
CC(CCC(=O)N(C)CCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,2
CC(CCC(=O)N(CCS(=O)(=O)O)Cc1ccccc1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,2
CC(CCC(=O)N1CCCC1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CC(CCC(=O)N1CCCC1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,3
CC(CCC(=O)N1CCCC1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CC(CCC(=O)N1CCCC1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,4
CC(CCC(=O)N1CCCC1C(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,val,15
CC(CCC(=O)N1CCCC1C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,val,10
CC(CCC(=O)N1CCCC1C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,10
CC(CCC(=O)N1CCCC1C(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,train,6
CC(CCC(=O)N1CCCC1C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,8
CC(CCC(=O)N1CCCC1C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,val,3
CC(CCC(=O)N1CCN(Cc2ccccc2)CC1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,test,44
CC(CCC(=O)NC(=O)NCCCC(N)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,6
CC(CCC(=O)NC(=O)NCCCC(N)C(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,train,3
CC(CCC(=O)NC(=O)NCCCC(N)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CC(CCC(=O)NC(CC(=O)O)C(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,train,18
CC(CCC(=O)NC(CC(=O)O)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,6
CC(CCC(=O)NC(CC(=O)O)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,11
CC(CCC(=O)NC(CC(=O)O)C(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,train,6
CC(CCC(=O)NC(CC(=O)O)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,val,6
CC(CCC(=O)NC(CC(N)=O)C(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,train,16
CC(CCC(=O)NC(CC(N)=O)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,7
CC(CCC(=O)NC(CC(N)=O)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,13
CC(CCC(=O)NC(CC(N)=O)C(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,train,5
CC(CCC(=O)NC(CC(N)=O)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,8
CC(CCC(=O)NC(CC(N)=O)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,1
CC(CCC(=O)NC(CCC(=O)O)C(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,train,17
CC(CCC(=O)NC(CCC(=O)O)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,test,7
CC(CCC(=O)NC(CCC(=O)O)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,5
CC(CCC(=O)NC(CCC(=O)O)C(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,train,7
CC(CCC(=O)NC(CCC(=O)O)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,8
CC(CCC(=O)NC(CCC(N)=O)C(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,test,15
CC(CCC(=O)NC(CCC(N)=O)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,8
CC(CCC(=O)NC(CCC(N)=O)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,13
CC(CCC(=O)NC(CCC(N)=O)C(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,test,7
CC(CCC(=O)NC(CCC(N)=O)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,8
CC(CCC(=O)NC(CCC(N)=O)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,1
CC(CCC(=O)NC(CCCCN)C(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,train,14
CC(CCC(=O)NC(CCCCN)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,test,9
CC(CCC(=O)NC(CCCCN)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,21
CC(CCC(=O)NC(CCCCN)C(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,train,10
CC(CCC(=O)NC(CCCCN)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,11
CC(CCC(=O)NC(CCCN)C(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,train,10
CC(CCC(=O)NC(CCCN)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,8
CC(CCC(=O)NC(CCCN)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,12
CC(CCC(=O)NC(CCCN)C(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,test,4
CC(CCC(=O)NC(CCCN)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,7
CC(CCC(=O)NC(CCCN=C(N)N)C(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,train,21
CC(CCC(=O)NC(CCCN=C(N)N)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,14
CC(CCC(=O)NC(CCCN=C(N)N)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,val,18
CC(CCC(=O)NC(CCCN=C(N)N)C(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,train,9
CC(CCC(=O)NC(CCCN=C(N)N)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,10
CC(CCC(=O)NC(CCCN=C(N)N)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,2
CC(CCC(=O)NC(CCCNC(N)=O)C(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,train,14
CC(CCC(=O)NC(CCCNC(N)=O)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,8
CC(CCC(=O)NC(CCCNC(N)=O)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,10
CC(CCC(=O)NC(CCCNC(N)=O)C(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,val,6
CC(CCC(=O)NC(CCCNC(N)=O)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,8
CC(CCC(=O)NC(CCS(=O)(=O)O)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,2
CC(CCC(=O)NC(CO)C(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,train,14
CC(CCC(=O)NC(CO)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,8
CC(CCC(=O)NC(CO)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,11
CC(CCC(=O)NC(CO)C(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,train,5
CC(CCC(=O)NC(CO)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,test,7
CC(CCC(=O)NC(CS(=O)(=O)O)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,1
CC(CCC(=O)NC(CS)C(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,test,2
CC(CCC(=O)NC(CS)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,5
CC(CCC(=O)NC(CS)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,10
CC(CCC(=O)NC(CS)C(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,train,4
CC(CCC(=O)NC(CS)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,6
CC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,train,17
CC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,12
CC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,20
CC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,train,9
CC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,13
CC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,4
CC(CCC(=O)NC(Cc1c[nH]cn1)C(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,train,22
CC(CCC(=O)NC(Cc1c[nH]cn1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,14
CC(CCC(=O)NC(Cc1c[nH]cn1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,19
CC(CCC(=O)NC(Cc1c[nH]cn1)C(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,train,11
CC(CCC(=O)NC(Cc1c[nH]cn1)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,9
CC(CCC(=O)NC(Cc1c[nH]cn1)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,test,1
CC(CCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,train,20
CC(CCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,7
CC(CCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,11
CC(CCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,train,5
CC(CCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,7
CC(CCC(=O)NC(Cc1ccc(O)cc1)C(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,train,12
CC(CCC(=O)NC(Cc1ccc(O)cc1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,14
CC(CCC(=O)NC(Cc1ccc(O)cc1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,16
CC(CCC(=O)NC(Cc1ccc(O)cc1)C(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,train,7
CC(CCC(=O)NC(Cc1ccc(O)cc1)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,8
CC(CCC(=O)NC(Cc1ccccc1)C(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,train,17
CC(CCC(=O)NC(Cc1ccccc1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,13
CC(CCC(=O)NC(Cc1ccccc1)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,25
CC(CCC(=O)NC(Cc1ccccc1)C(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,train,9
CC(CCC(=O)NC(Cc1ccccc1)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,8
CC(CCC(=O)NC(Cc1ccccc1)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,test,2
CC(CCC(=O)NCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,test,1
CC(CCC(=O)NCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,1
CC(CCC(=O)NCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,4
CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,train,13
CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,114
CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,test,114
CC(CCC(=O)NCC(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,test,6
CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,val,45
CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,11
CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C,test,2
CC(CCC(=O)NCC(=O)O)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C,test,10
CC(CCC(=O)NCC(C)(C)S(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,2
CC(CCC(=O)NCCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,test,1
CC(CCC(=O)NCCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,2
CC(CCC(=O)NCCCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,1
CC(CCC(=O)NCCCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,2
CC(CCC(=O)NCCCC(N)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CC(CCC(=O)NCCCC(N)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,4
CC(CCC(=O)NCCCC(N)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CC(CCC(=O)NCCCC(N)=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,4
CC(CCC(=O)NCCCC(N)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,test,5
CC(CCC(=O)NCCCCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,2
CC(CCC(=O)NCCCCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,2
CC(CCC(=O)NCCCCC(N)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,val,1
CC(CCC(=O)NCCCCC(N)C(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,1
CC(CCC(=O)NCCCCCN)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CC(CCC(=O)NCCCCCN)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,6
CC(CCC(=O)NCCCCCN)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,4
CC(CCC(=O)NCCCCCN)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,4
CC(CCC(=O)NCCCCN)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,4
CC(CCC(=O)NCCCCN)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,val,5
CC(CCC(=O)NCCCCN)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CC(CCC(=O)NCCCCN)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,val,4
CC(CCC(=O)NCCCCN=C(N)N)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CC(CCC(=O)NCCCCN=C(N)N)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,3
CC(CCC(=O)NCCCCN=C(N)N)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CC(CCC(=O)NCCCCN=C(N)N)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,2
CC(CCC(=O)NCCCCNC(N)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CC(CCC(=O)NCCCCNC(N)=O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,2
CC(CCC(=O)NCCCN)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CC(CCC(=O)NCCCN)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,3
CC(CCC(=O)NCCCNCCCCN)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,test,1
CC(CCC(=O)NCCCNCCCCN)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,1
CC(CCC(=O)NCCCNCCCCN)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,1
CC(CCC(=O)NCCCNCCCCNCCCN)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,1
CC(CCC(=O)NCCCNCCCCNCCCN)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,1
CC(CCC(=O)NCCCNCCCCNCCCN)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,1
CC(CCC(=O)NCCC[N+](C)(C)CC(O)CS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,32
CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,5
CC(CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,1
CC(CCC(=O)NCCO)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,4
CC(CCC(=O)NCCO)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,test,5
CC(CCC(=O)NCCO)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CC(CCC(=O)NCCO)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,3
CC(CCC(=O)NCCS(=O)(=O)O)C1C(O)CC2C3C(O)CC4CC(O)CCC4(C)C3CCC21C,train,2
CC(CCC(=O)NCCS(=O)(=O)O)C1C(O)CC2C3CCC4CC(O)CCC4(C)C3CC(O)C21C,train,3
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2(O)C3C(O)CC4CC(O)CCC4(C)C3CCC12C,test,4
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C,train,1
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(O)CCC4(C)C3CC(=O)C12C,train,2
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(=O)CC4CC(O)CCC4(C)C3CCC12C,val,3
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,train,50
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4C(O)C(O)CCC4(C)C3CCC12C,train,2
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(=O)CCC4(C)C3CC(O)C12C,train,4
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(=O)CCC4(C)C3CCC12C,train,3
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3C=CC12C,test,1
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(=O)C12C,train,2
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,test,86
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,97
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C,train,3
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CCCCC4(C)C3CC(O)C12C,train,4
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(O)CC4CCCCC4(C)C3CCC12C,train,2
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C(OS(=O)(=O)O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C,train,2
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3C=CC4CC(=O)CCC4(C)C3CC(O)C12C,test,1
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,train,11
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,train,2
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4C=CCCC4(C)C3CC(O)C12C,train,1
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(=O)CCC4(C)C3CC(O)C12C,train,3
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(=O)C12C,test,3
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,65
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,43
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C,train,3
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CC(OS(=O)(=O)O)C12C,test,1
CC(CCC(=O)NCCS(=O)(=O)O)C1CCC2C3CCC4CCCCC4(C)C3CC(O)C12C,test,2
CC(CCC(=O)NCCS)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,1
CC(CCC(=O)NCCc1c[nH]c2ccc(O)cc12)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CC(CCC(=O)NCCc1c[nH]c2ccc(O)cc12)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,5
CC(CCC(=O)NCCc1c[nH]c2ccc(O)cc12)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,4
CC(CCC(=O)NCCc1c[nH]c2ccc(O)cc12)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,3
CC(CCC(=O)NCCc1c[nH]c2ccccc12)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,test,4
CC(CCC(=O)NCCc1c[nH]c2ccccc12)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,val,3
CC(CCC(=O)NCCc1c[nH]c2ccccc12)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,6
CC(CCC(=O)NCCc1c[nH]c2ccccc12)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,5
CC(CCC(=O)NCCc1c[nH]cn1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,2
CC(CCC(=O)NCCc1c[nH]cn1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,4
CC(CCC(=O)NCCc1c[nH]cn1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,4
CC(CCC(=O)NCCc1c[nH]cn1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,4
CC(CCC(=O)NCCc1ccc(O)c(O)c1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,1
CC(CCC(=O)NCCc1ccc(O)c(O)c1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,2
CC(CCC(=O)NCCc1ccc(O)cc1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,4
CC(CCC(=O)NCCc1ccc(O)cc1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,4
CC(CCC(=O)NCCc1ccc(O)cc1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CC(CCC(=O)NCCc1ccc(O)cc1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,3
CC(CCC(=O)NCCc1ccccc1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,2
CC(CCC(=O)NCCc1ccccc1)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,val,2
CC(CCC(=O)NCCc1ccccc1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,2
CC(CCC(=O)NCCc1ccccc1)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,test,3
CC(CCC(=O)NCc1ccccn1)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,13
CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1,test,3
CC(CCC(=O)O)C(=O)O,train,20
CC(CCC(=O)O)C1C(O)CC2C3C(O)CC4CC(O)CCC4(C)C3CCC21C,train,2
CC(CCC(=O)O)C1CC(=O)C2(C)C3=C(C(=O)CC12C)C1(C)CCC(=O)C(C)(C)C1CC3O,train,13
CC(CCC(=O)O)C1CC(=O)C2(C)C3C(O)CC4C(C)(C)C(=O)CCC4(C)C3C(=O)C(=O)C12C,test,45
CC(CCC(=O)O)C1CC(=O)C2(C)C3C(O)CC4C(C)(C)C(O)CCC4(C)C3C(=O)C(=O)C12C,train,15
CC(CCC(=O)O)C1CC(O)C2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,3
CC(CCC(=O)O)C1CCC2(O)C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,3
CC(CCC(=O)O)C1CCC2C3C(=O)C(=O)C4CC(O)CCC4(C)C3CCC12C,train,2
CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C,train,27
CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CCC12C,train,1
CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(O)CCC4(C)C3CC(=O)C12C,train,3
CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,4
CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(O)CCC4(C)C3CCC12C,train,17
CC(CCC(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CC(O)C12C,test,9
CC(CCC(=O)O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C,train,41
CC(CCC(=O)O)C1CCC2C3C(O)C=C4CC(=O)CCC4(C)C3CCC12C,train,1
CC(CCC(=O)O)C1CCC2C3C(O)CC4C(O)C(O)CCC4(C)C3CC(O)C12C,test,1
CC(CCC(=O)O)C1CCC2C3C(O)CC4C(O)C(O)CCC4(C)C3CCC12C,train,3
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(=O)CCC4(C)C3CC(O)C12C,train,14
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(=O)CCC4(C)C3CCC12C,train,1
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)C(O)CC4(C)C3CCC12C,train,1
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CC(O)C4(C)C3CC(O)C12C,train,1
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CC(O)C4(C)C3CCC12C,train,1
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(=O)C12C,train,2
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,189
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,55
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(OC(=O)CCC(=O)O)CCC4(C)C3CC(O)C12C,train,2
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(OC(=O)CCC(=O)O)CCC4(C)C3CCC12C,train,2
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(OC5OC(C(=O)O)C(O)C(O)C5O)CCC4(C)C3CC(O)C12C,train,2
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(OC5OC(C(=O)O)C(O)C(O)C5O)CCC4(C)C3CCC12C,train,2
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C,train,11
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C,val,3
CC(CCC(=O)O)C1CCC2C3C(O)CC4CCCCC4(C)C3CC(O)C12C,train,4
CC(CCC(=O)O)C1CCC2C3C(O)CC4CCCCC4(C)C3CCC12C,train,20
CC(CCC(=O)O)C1CCC2C3C(OS(=O)(=O)O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,2
CC(CCC(=O)O)C1CCC2C3C=CC4CC(O)CCC4(C)C3C=CC12C,train,1
CC(CCC(=O)O)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C,train,1
CC(CCC(=O)O)C1CCC2C3CC(=O)C4CC(O)CCC4(C)C3CCC12C,val,2
CC(CCC(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CC(O)C12C,train,1
CC(CCC(=O)O)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C,train,30
CC(CCC(=O)O)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,train,2
CC(CCC(=O)O)C1CCC2C3CCC4C(O)C(O)CCC4(C)C3CCC12C,val,1
CC(CCC(=O)O)C1CCC2C3CCC4CC(=O)CCC4(C)C3C=CC12C,train,3
CC(CCC(=O)O)C1CCC2C3CCC4CC(=O)CCC4(C)C3CCC12C,train,7
CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3C=CC12C,train,10
CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(=O)C12C,train,16
CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,117
CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,57
CC(CCC(=O)O)C1CCC2C3CCC4CC(OC(=O)C(CC(=O)O)NC(=O)CCC(N)C(=O)O)CCC4(C)C3CCC12C,train,10
CC(CCC(=O)O)C1CCC2C3CCC4CC(OC(=O)C(N)CC(=O)O)CCC4(C)C3CCC12C,train,10
CC(CCC(=O)O)C1CCC2C3CCC4CC(OC5OC(C(=O)O)C(O)C(O)C5O)CCC4(C)C3CC(O)C12C,train,2
CC(CCC(=O)O)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CC(O)C12C,train,3
CC(CCC(=O)O)C1CCC2C3CCC4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C,train,1
CC(CCC(=O)O)C1CCC2C3CCC4CCCCC4(C)C3CC(O)C12C,val,19
CC(CCC(=O)O)C1CCC2C3CCC4CCCCC4(C)C3CCC12C,train,7
CC(CCC(=O)O)CC(=O)O,train,28
CC(CCC(=O)O)CC(C)CC(C)C(=O)CC(=O)C(C)CC(C)CC=CC(C)C(O)C(C)C(O)CC1CCC(C)(C2CCC(C)(C(C)O)O2)O1,train,9
CC(CCC(=O)O)OC1OC(C)C(OC(=O)CCC(=O)NCC(O)c2ccc(O)cc2)CC1O,train,6
CC(CCC(=O)O)OC1OC(C)C(OC(=O)CCC(=O)NCCc2ccc(O)cc2)CC1O,test,6
CC(CCC(=O)OC1C(Oc2ccc(CCN)cc2)OC(CO)C(O)C1OP(=O)(O)O)OC1OC(C)C(O)CC1O,test,1
CC(CCC(=O)[O-])[N+](C)(C)C,train,5
CC(CCC(C)C(C)(C)C)C1CCC2C3CC(OS(=O)(=O)O)C4CC(OS(=O)(=O)O)C(OS(=O)(=O)O)CC4(C)C3CCC12C,train,1
CC(CCC(CCO)OS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,2
CC(CCC(O)(COC1OC(CO)C(O)C(O)C1O)C(C)C)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,test,1
CC(CCC(O)C(C)(C)O)C1C(O)CC2(C)C3CC(O)C4C(C)(C)C(OC5OCC(O)C(O)C5OC5OCC(O)C(O)C5O)CCC45CC35CCC12C,train,52
CC(CCC(O)C(C)(C)O)C1C(OC2OC(CO)C(O)C(O)C2O)CC2(C)C3CC(O)C4C(C)(C)C(OC5OCC(O)C(O)C5OC5OCC(O)C(O)C5O)CCC45CC35CCC12C,train,10
CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=C(CC(O)C12C)C1(C)CC(OC(=O)CC(C)(O)CC(=O)O)C(O)C(C)(C)C1CC3,train,16
CC(CCC(O)C(C)(C)O)C1CCC2(C)C3=CCC4C(C)(C)C(=O)CCC4(C)C3=CCC12C,train,10
CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(=O)CC12C,train,11
CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(O)CC12C,train,10
CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(O)CC12C,train,28
CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)C4(C)C)C3(C)C(O)CC12C,val,79
CC(CCC(O)C(C)(C)O)C1CCC2(C)C3CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)C(O)CC(O)C45CC35CCC12C,train,10
CC(CCC(O)C(C)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,6
CC(CCC(O)C(C)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,3
CC(CCC(O)C(O)C(O)CN)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3CCC21C,train,1
CC(CCC(O)C(O)C(O)COC1C(N)C(O)C(O)C1(O)CO)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCCC(C)(C)C3CCC21C,train,1
CC(CCC(O)CCO)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,val,2
CC(CCC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(O)CC12C,train,48
CC(CCC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C,train,37
CC(CCC(OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(O)CC12C,train,8
CC(CCC(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(=O)CC12C,train,28
CC(CCC(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(O)CC12C,test,54
CC(CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(OC5OC(CO)C(O)C(O)C5O)C4(C)C)C3(C)C(O)CC12C,train,6
CC(CCC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(C)(C)O)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(O)CC12C,train,41
CC(CCC(OC1OCC(O)C(O)C1O)C(C)(C)OC1OC(CO)C(O)C(O)C1O)C1CCC2(C)C3C(O)CC4C(C)(C)C=CC(=O)C45CC35CCC12C,train,11
CC(CCC1(C)C(C)CCC2(C)C(C(=O)O)=CC(=O)CC21)CC(=O)O,train,31
CC(CCC1(C)C(C)CCC2(CO)C(CO)=CCCC21)CC(=O)O,val,6
CC(CCC1(O)OC2CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O,val,52
CC(CCC1(O)OC2CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O,train,2
CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O,val,3
CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O,train,18
CC(CCC1(O)OC2CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C2C1C)COC1OC(CO)C(O)C(O)C1O,train,6
CC(CCC1=C(C(=O)O)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O,train,7
CC(CCC1=C(CO)CC(=O)CC1(C)C)OC1OC(CO)C(O)C(O)C1O,train,4
CC(CCC1C(C)(O)CCC2C(C)(C)CCCC21C)CC(=O)O,train,19
CC(CCC1OCC1CO)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,1
CC(CCC=CC(=O)O)OC1OC(C)C(O)CC1O,train,3
CC(CCC=CC(=O)OCC1OC(Oc2ccc(CCN)cc2)C(OC(=O)c2ccccc2N)C(OP(=O)(O)O)C1O)OC1OC(C)C(O)CC1O,train,1
CC(CCC=CC(=O)OCC1OC(n2ccc3cc(O)ccc32)C(OC(=O)c2ccccc2)C(OP(=O)(O)O)C1O)OC1OC(C)C(O)CC1O,train,1
CC(CCC=CC(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccccc2)C(OP(=O)(O)O)C1O)OC1OC(C)C(O)CC1O,train,1
CC(CCC=CC(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccccc2N)C(OP(=O)(O)O)C1O)OC1OC(C)C(O)CC1O,train,1
CC(CCCC(C)(O)C1CCC(C)(O)C1C)C(=O)O,train,2
CC(CCCC(C)(O)CO)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,6
CC(CCCC(C)(O)COS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,2
CC(CCCC(C)C1CCC2C3=CCC4CC(=O)CCC4(C)C3CCC21C)C(=O)O,train,5
CC(CCCC(C)C1CCC2C3C(O)C=C4CC(=O)CCC4(C)C3CCC12C)C(=O)O,train,1
CC(CCCC(C)C1CCC2C3C(O)CC4CC(O)C(O)CC4(C)C3CC(O)C12C)C(=O)O,train,1
CC(CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O,train,3
CC(CCCC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C)C(=O)O,train,4
CC(CCCC(C1CCC2C3CC=C4CC(CCC4(C3CCC12C)C)OS(=O)(O)=O)C)C,train,3
CC(CCCC(CO)C(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,val,1
CC(CCCC(CO)CO)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,2
CC(CCCC(CO)COS(=O)(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CC(CCCCC(=O)Nc1ccc(C(=O)O)cc1)OC1OC(C)C(O)CC1O,train,1
CC(CCCCC(=O)Nc1ccc(C(F)(F)F)cc1)NCCc1c[nH]cn1,train,5
CC(CCCCC(=O)O)OC1OC(C)C(O)CC1O,test,4
CC(CCCCC(=O)OC1C(Oc2ccc(CCN)cc2)OC(COC(=O)c2ccccc2N)C(O)C1OP(=O)(O)O)OC1OC(C)C(O)CC1O,train,1
CC(CCCCC(=O)OC1OC(CO)C(O)C(O)C1O)OC1OC(C)C(O)CC1O,train,1
CC(CCCCC(=O)OC1OC(CO)C(O)C(OP(=O)(O)O)C1O)OC1OC(C)C(O)CC1O,test,1
CC(CCCCC(=O)OCC1OC(OC(=O)c2ccccc2N)C(O)C(OP(=O)(O)O)C1O)OC1OC(C)C(O)CC1O,train,1
CC(CCCCC(=O)OCC1OC(n2c(=O)[nH]c(=O)c3[nH]c(=O)[nH]c32)C(O)C(O)C1O)OC1OC(C)C(O)CC1O,train,1
CC(CCCCC(=O)OCC1OC(n2c(=O)[nH]c(=O)c3[nH]c(=O)[nH]c32)C(O)C(OP(=O)(O)O)C1O)OC1OC(C)C(O)CC1O,train,1
CC(CCCCC(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccccc2)C(OP(=O)(O)O)C1O)OC1OC(C)C(O)CC1O,train,1
CC(CCCCC=CC(=O)O)OC1OC(C)C(O)CC1O,train,1
CC(CCCCC=CC(=O)O)OC1OC(C)C(OC(=O)c2ccccn2)CC1O,val,1
CC(CCCCC=CC(=O)OC1CC(O)C(OC(C)CCCCC(=O)O)OC1C)OC1OC(C)C(O)CC1O,train,1
CC(CCCCC=CC(=O)OCC1OC(n2c(=O)[nH]c(=O)c3[nH]c(=O)[nH]c32)C(O)C(OP(=O)(O)O)C1O)OC1OC(C)C(O)CC1O,train,1
CC(CCCCC=CC(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccccc2)C(OP(=O)(O)O)C1O)OC1OC(C)C(O)CC1O,val,1
CC(CCCCCC(CCCCCCCCCCCC(CC(=O)O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O,test,17
CC(CCCCCCC(=O)O)OC1OC(C)C(O)CC1O,test,1
CC(CCCCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1,train,1
CC(CCCCCCC(=O)OCC1OC(n2c(=O)[nH]c(=O)c3[nH]c(=O)[nH]c32)C(O)C(O)C1O)OC1OC(C)C(O)CC1O,train,1
CC(CCCCCCC(=O)OCC1OC(n2c(=O)[nH]c(=O)c3[nH]c(=O)[nH]c32)C(O)C(OP(=O)(O)O)C1O)OC1OC(C)C(O)CC1O,val,1
CC(CCCCCCC=CC(=O)O)OC1OC(C)C(O)CC1O,train,5
CC(CCCCCCCC(=O)O)OC(=O)c1ccccc1C(=O)O,test,8
CC(CCCCCCCCC(=O)O)OC1OC(C)C(O)CC1O,train,1
CC(CCCCN)C(C)(C)N,train,2
CC(CCCN)Nc1ccnc2cc(Cl)ccc12,train,5
CC(CCCO)C1CCC2C3C(O)C=C4CC(=O)C=CC4(C)C3CCC12C,train,1
CC(CCCO)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,5
CC(CCCOC(=O)C1CCCCC1C(=O)O)CCCC(=O)O,val,9
CC(CCN1CCN(c2ccc(F)cc2)CC1)NC(=O)c1cccnc1,train,5
CC(CCNC(=O)c1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)N1CCCCCC1,train,14
CC(CCO)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,train,1
CC(CCOC(=O)CCC(=O)O)CCC1(C)C(C)CCC2(C)C1CC(O)C(O)C2(C)O,train,13
CC(CCOC(=O)c1ccccc1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C,train,3
CC(CCOP(=O)(O)OCCC(C)CC(C)(C)C)CC(C)(C)C,val,12
CC(CCOc1cccc(CC(=O)O)c1)N(Cc1cccc(C(F)(F)F)c1Cl)CC(c1ccccc1)c1ccccc1,train,9
CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1,train,2
CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,train,18
CC(CCc1ccc(O)cc1)OC1OC(COC2OC(CO)C(O)C2O)C(O)C(O)C1O,train,42
CC(CCc1ccc(O)cc1)OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O,test,33
CC(CCc1ccccc1)NC(=O)CSc1nc(=O)c2ccccc2[nH]1,train,5
CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,train,67
CC(CCc1ccccc1)NCC(O)c1ccc(O)c(C(N)=O)c1,train,36
CC(CCc1ccccn1)(CCc1ccccn1)C(=O)c1ccccc1,test,6
CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl,train,29
CC(CN(C)C)CN1c2ccccc2CCc2cc(O)ccc21,train,7
CC(CN(C)C)CN1c2ccccc2CCc2ccccc21,train,14
CC(CN(C)C)CN1c2ccccc2Sc2ccc(C#N)cc21,train,5
CC(CN(C)C)CN1c2ccccc2Sc2ccccc21,train,5
CC(CN(C)C)NC(=O)c1cccc2[nH]c(-c3ccncc3)nc12,train,12
CC(CN(C)C)Oc1nc(Nc2cc3cccc(Cl)c3cn2)cnc1C#N,train,6
CC(CN)C(=O)O,train,33
CC(CN1C(C)CCCC1C)OC(=O)c1ccc(Cl)cc1Cl,train,5
CC(CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1,test,6
CC(CN1CCC(Cc2ccccc2)CC1)C(O)c1ccc(O)cc1,train,9
CC(CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)NC(=O)c1ccc2ccccc2c1,train,1
CC(CN1CCN(CC(c2ccc(F)cc2)N2CCCC2)CC1)C(=O)c1ccccc1,train,5
CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21,train,66
CC(CN1CCOCC1)OC(=O)c1ccc(C(C)(C)C)cc1,train,5
CC(CN1c2ccccc2CCc2ccccc21)C[N+](C)(C)[O-],train,9
CC(CN1c2ccccc2Sc2ccccc21)N(C)C,train,33
CC(CN=Cc1ccccc1O)N=Cc1ccccc1O,train,6
CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1,train,12
CC(CNC(N)=O)C(=O)O,train,12
CC(CNS(=O)(=O)C(C)C)c1ccc(-c2ccc(CCNS(C)(=O)=O)cc2)cc1,train,15
CC(CNS(=O)(=O)C(C)C)c1ccc(NC(=O)c2cc(F)cc(F)c2)cc1,test,12
CC(CO)=C1CCC23COC(C2)C(O)(C(=O)O)CCC13,test,20
CC(CO)C(=O)O,val,1
CC(CO)C(O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,val,1
CC(CO)C1CCC2(C)CC3C(CO)CC(O)C3C(C)(O)CC=C12,test,2
CC(CO)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(COC6OC(CO)C(O)C(O)C6O)C5CCC43C)C2O)CO1,train,21
CC(CO)CCC(O)C(C)(O)C1CCC2(O)C3=C(CCC12C)C1(C)CC(O)C(O)CC1C(=O)C3,test,76
CC(CO)CCCC(C)(O)c1ccc(C(=O)O)cc1O,train,12
CC(CO)CCCC(C)C1CCC(C)c2c(O)cc(C(=O)O)cc21,train,4
CC(CO)CCCC(C)C1CCC(C)c2c1cc(C(=O)O)c(O)c2O,train,4
CC(CO)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,5
CC(CO)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,2
CC(CO)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,train,19
CC(CO)CCNc1ncnc2[nH]cnc12,train,4
CC(CO)NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(C(C)C)CC1,train,15
CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,train,23
CC(CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cccc(F)c2)c1=O,train,8
CC(CO)NC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cnn(C)c2)c1=O,train,4
CC(CO)NC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)nc(-c2cccnc2)n1,train,15
CC(CO)Nc1cc(I)c(Cl)cn1,train,11
CC(CO)c1ccc2cc(O)ccc2c1,train,1
CC(COC1OC(CO)C(O)C(O)C1O)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2O)CO1,val,19
CC(COC1OC(CO)C(O)C(O)C1O)C1CCC2(CCC3(C)C(CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2O)CO1,train,24
CC(COC1OC(COC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O)C1(O)COC(=O)C1,train,37
CC(COCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1,val,6
CC(COCCC(=O)N1CCN(c2ncc(C(F)(F)F)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F,train,8
CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,train,22
CC(COc1ccccc1)N(CCCl)Cc1ccccc1,train,2
CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,val,10
CC(COc1ccccc1)NCc1ccccc1,val,1
CC(COc1ccccc1)NCc1ccccc1O,test,1
CC(COc1ccccc1Cc1ccccc1)N1CCCCC1,train,9
CC(COc1ccncc1)(COc1ccncc1)COc1ccncc1,test,4
CC(CS(C)(=O)=O)n1ccc2c(C(F)(F)F)c(C#N)ccc21,train,4
CC(CS)C(=O)N1CCCC1C(=O)O,train,43
CC(CSC(=O)c1ccccc1)C(=O)N1CC(Sc2ccccc2)CC1C(=O)O,test,9
CC(CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)O,train,4
CC(CSCC(NC(=O)CCC(N)C(=O)O)C(=O)O)C(=O)O,train,1
CC(CSCC(NC(=O)CCC(NCC1(O)OCC(O)C(O)C1O)C(=O)O)C(=O)NCC(=O)O)C(=O)O,train,3
CC(C[N+](C)(C)C)OC(N)=O,train,5
CC(Cc1c[nH]c2ccccc12)C(=O)O,train,1
CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F,train,9
CC(Cc1ccc(C(C)(C)C(=O)O)cc1)CN1CC(C)OC(C)C1,train,1
CC(Cc1ccc(C(C)(C)C)cc1)C(=O)O,train,1
CC(Cc1ccc(C(C)(C)C)cc1)CN1CC(C)OC(C)C1,train,37
CC(Cc1ccc(C(C)(C)C)cc1)CN1CCCCC1,test,26
CC(Cc1ccc(C(C)(C)C)cc1)C[N+]1([O-])CCCCC1,val,1
CC(Cc1ccc(C(C)C(=O)O)cc1)C(=O)O,train,16
CC(Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccc(C(F)(F)F)cc2CN2CCNCC2C)CC1,val,1
CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O,test,2
CC(Cc1ccc(O)c(O)c1)C(=O)O,train,1
CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1,train,209
CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(OC(=O)c2ccc(O)cc2)c1,train,34
CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1,test,21
CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1,test,17
CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,train,6
CC(Cc1cccc(C(F)(F)F)c1)NO,train,4
CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1,train,3
CC(Cc1ccccc1)N(C)C=O,train,3
CC(Cc1ccccc1)N(C)Cc1ccccc1,train,2
CC(Cc1ccco1)n1cc(O)c(-c2nc(-c3ccccc3)cs2)c1N,train,15
CC(Cc1csc2ccccc12)NC(=O)CSC1CCCC1,val,5
CC(Cc1nc(=O)c2cnn(-c3ccccc3Cl)c2[nH]1)C(F)(F)F,train,24
CC(Cl)=CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,val,33
CC(Cl)=CCc1c(C)[nH]c2c(C)cccc2c1=O,test,44
CC(Cl)=CCn1c(NN=C(C)c2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C,val,4
CC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(C(C)O)[nH]n1,train,13
CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,train,55
CC(Cn1cncn1)C(=O)Nc1ccc(Br)cc1,train,13
CC(F)(F)c1cc(F)ccc1-c1sc2cc(O)ccc2c1Oc1ccc(C=CC(=O)O)cc1,train,5
CC(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)O,train,2
CC(N)(C(=O)O)c1ccc(C(=O)O)cc1,train,5
CC(N)(CCCN)C(=O)O,train,1
CC(N)(CO)C(=O)O,train,2
CC(N)(Cc1c[nH]cn1)C(=O)O,train,4
CC(N)(Cc1ccc(O)c(O)c1)C(=O)O,train,22
CC(N)(Cc1ccc(O)cc1)C(=O)O,train,8
CC(N)(c1ccc(Cl)cc1)C(C)(N)c1ccc(Cl)cc1,train,5
CC(N)C(=O)CC(NC1C2C(C(=O)CC(O)C2O)C(=O)OC1(C)C(Cl)Cl)C(N)=O,train,1
CC(N)C(=O)N1CC(CCCB(O)O)C(N)(C(=O)O)C1,val,5
CC(N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O,train,1
CC(N)C(=O)N1CCCC1C(=O)O,train,1
CC(N)C(=O)NC(C(=O)O)C(C)C,train,5
CC(N)C(=O)NC(C)C(=O)O,train,7
CC(N)C(=O)NC(CCC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)O,train,10
CC(N)C(=O)NC(CCC(N)=O)C(=O)O,train,15
CC(N)C(=O)NC(CO)C(=O)O,train,1
CC(N)C(=O)NC(Cc1ccccc1)C(=O)O,train,16
CC(N)C(=O)NC1(C(=O)O)CC(Sc2nc[nH]n2)C2C(C(=O)O)C21,train,10
CC(N)C(=O)NC1C(C)OC(=O)C2C(=O)CC(O)C(O)C21,train,4
CC(N)C(=O)NCC(=O)O,test,4
CC(N)C(=O)O,train,51
CC(N)C(O)CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O,test,43
CC(N)C(O)c1ccc(O)c(O)c1,train,2
CC(N)C(O)c1ccccc1,train,13
CC(N)C12CC3CC(CC(C3)C1)C2,train,13
CC(N)C1CCC(C(=O)Nc2ccncc2)CC1,train,9
CC(N)CC(=O)O,train,2
CC(N)CCCC(C)(C)O,train,5
CC(N)CCc1ccc(O)cc1,train,1
CC(N)COc1ccc(-c2cnc3ccc(NC(C)c4cccc(F)c4)nn23)cc1,train,5
CC(N)Cc1ccc2c(c1)OCO2,train,24
CC(N)Cc1cccc(C(F)(F)F)c1,train,10
CC(N)Cc1ccccc1,test,14
CC(N)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,test,5
CC(N)c1ccccc1,train,1
CC(N)c1nc2ccccc2s1,train,15
CC(N)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1,train,4
CC(N=C(N=c1cc[nH]cc1)NC#N)C(C)(C)C,train,21
CC(N=C(NC#N)Nc1ccc(C#N)cc1)C(C)(C)C,train,12
CC(N=C(NC#N)Nc1cccc2ncccc12)c1ccccc1,train,13
CC(NC(=O)C(=O)Nc1ccccc1C(C)(C)C)C(=O)NC(CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F,train,10
CC(NC(=O)C(=O)c1c[nH]c2ccccc12)c1ccccc1,test,1
CC(NC(=O)C(C#N)=Cc1ccc(O)c(O)c1)c1ccccc1,train,1
CC(NC(=O)C(C#N)=Cc1cccc(Br)n1)c1ccccc1,train,9
CC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(Cl)cc1)c1cccc(C#N)c1,val,30
CC(NC(=O)C(C)(F)F)C(Oc1ccc2c(cnn2-c2cccc(C(=O)NC3CCOC3)c2)c1)c1ccc2c(c1)OCCO2,train,11
CC(NC(=O)C(C)n1cnc2ccccc2c1=O)C(=O)NCCc1c[nH]c2ccccc12,val,12
CC(NC(=O)C(CC(=O)N1CCC(N2CCCCC2)CC1)N1C(=O)C(N2C(=O)OCC2c2ccccc2)C1C=Cc1ccccc1)c1ccccc1,val,9
CC(NC(=O)C(Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC(C(=O)O)CC1,train,49
CC(NC(=O)C(Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)NC(C(=O)O)C(C)O,train,54
CC(NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,train,10
CC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)CN)C(=O)O,train,4
CC(NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1)C(=O)CF,train,9
CC(NC(=O)C(F)(F)C(F)(F)C(=O)NC(C)C1CC2CCC1C2)C1CC2CCC1C2,train,10
CC(NC(=O)C(N)C(C)C)C(=O)O,train,9
CC(NC(=O)C(N)CC(=O)O)C(=O)NC1C(C)(C)SC1(C)C,train,1
CC(NC(=O)C(N)CC(O)C(=O)O)C(O)C12CC1C=CCC2=O,train,26
CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(Cc1ccccc1)C(N)=O,train,19
CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(CO)C(N)=O,train,15
CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)NCCO,train,27
CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O,train,1
CC(NC(=O)C(N)Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,1
CC(NC(=O)C(N)Cc1ccccc1)C(=O)O,train,9
CC(NC(=O)C(NC(=O)C(C)NC(=O)C(NC(=O)C(N)CCCCNC(=O)C1CCN=C2C(NC(=O)CCC(N)=O)=Cc3cc(O)c(O)cc3N21)C(O)C(=O)O)C(C)O)C(=O)NC1CCCN(O)C1=O,test,2
CC(NC(=O)C(NC(=O)C(Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(C)C)C(=O)O,train,36
CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)NC(CC(=O)O)C(=O)CF,train,5
CC(NC(=O)C(O)C(C)C)C(=O)NC1C(=O)N(C)CCc2ccccc21,train,5
CC(NC(=O)C(O)c1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21,train,13
CC(NC(=O)C1(c2ccccc2)CCCC1)C1COc2ccccc2O1,train,4
CC(NC(=O)C1CCCN1C(=O)C(C)NC(=O)C(NC(=O)C(CCC(N)=O)NC(=O)C(CO)NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(N)C(C)O)C(C)O)C(C)C)C(=O)O,train,6
CC(NC(=O)C1CCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OC(C)(C)C)CC1)C(=O)O,train,5
CC(NC(=O)C1CCN(C(=O)N2CCOc3ccc(Cl)cc32)CC1)c1ccccc1,train,16
CC(NC(=O)C1CNCC1c1ccc(C(F)(F)F)cc1)c1ccc(N(C)C)cc1,train,2
CC(NC(=O)C1Cc2ccccc2CN1C(=O)OC(C)(C)C)C(=O)Nc1ccc2c(c1)OCCO2,train,13
CC(NC(=O)C1NCCC1O)c1ccc(-c2noc(CCC3CCCC3)n2)cc1,train,14
CC(NC(=O)CC(=O)O)C(=O)Nc1ccccc1C(N)=O,train,14
CC(NC(=O)CC(=O)O)c1nc(=O)c2ccccc2[nH]1,train,11
CC(NC(=O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C)C(=O)O,val,16
CC(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O,val,12
CC(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C)C(=O)O,train,15
CC(NC(=O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C(=O)O,train,7
CC(NC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O,train,9
CC(NC(=O)CCC(F)(F)F)C(=O)NC1C(=O)N(CCO)c2ncccc2-c2ccccc21,test,19
CC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O,val,1
CC(NC(=O)CCC(N)C(=O)O)C(=O)O,train,8
CC(NC(=O)CCCNC(=O)c1cnccn1)c1nnc2ccccn12,train,9
CC(NC(=O)CCc1ccc(F)c(F)c1)c1cncc(N2CCN(c3ccccn3)CC2)n1,train,8
CC(NC(=O)CCc1nc(=O)c2ccccc2[nH]1)c1ccccc1,train,11
CC(NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,10
CC(NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1,val,15
CC(NC(=O)CSc1nc(=O)c2ccccc2[nH]1)c1ccccc1,train,6
CC(NC(=O)CSc1nc(=O)c2ccccc2[nH]1)c1nc2ccccc2[nH]1,train,4
CC(NC(=O)CSc1nnc(-c2cc3cc(Br)ccc3o2)n1C)c1ccccc1,test,15
CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,train,33
CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC(C(=O)OC(C)(C)C)c1ccccc1,train,18
CC(NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1C(=O)N(C)c2ccccc2-c2ccccc21,train,15
CC(NC(=O)N1CCC2Cc3ncccc3C21)c1ccccc1,train,5
CC(NC(=O)N1CCN(S(=O)(=O)c2cccc(Br)c2)CC1)c1cccs1,train,13
CC(NC(=O)Nc1ccccc1)C(=O)O,val,3
CC(NC(=O)Nc1ccccc1[N+](=O)[O-])C(=O)O,train,6
CC(NC(=O)OC(C)(C)C)C(=O)OCC1OC(Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)c(C(F)(F)F)oc3c2)C(O)C(O)C1O,train,16
CC(NC(=O)OC(C)(C)C)C(=O)OCC1OC(Oc2ccc3c(=O)c(-c4ccc5c(c4)OCCO5)coc3c2)C(O)C(O)C1O,train,21
CC(NC(=O)OCc1ccccc1)c1ccc(C(=O)Nc2ccnc3[nH]ccc23)cc1,val,11
CC(NC(=O)c1c(C(F)F)nn(C)c1Oc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1,train,10
CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1,val,4
CC(NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1,val,10
CC(NC(=O)c1ccc(Br)cc1)c1ccc2c(c1)CCCC2,val,4
CC(NC(=O)c1ccc(F)cc1)c1ccc2c(c1)CCN2C(=O)C1CCOCC1,train,21
CC(NC(=O)c1ccc(Oc2nccnc2N2CCSCC2)cc1)c1ccc(F)cc1,train,14
CC(NC(=O)c1cccc(-c2c[nH]c(-c3cc4ccccc4cn3)n2)c1)c1ccc(F)cc1,train,14
CC(NC(=O)c1cccc2c1CCN2C(=O)Nc1ccccc1)c1cccnc1,train,11
CC(NC(=O)c1ccccc1)C(=O)O,train,4
CC(NC(=O)c1ccccc1N)C(=O)O,train,13
CC(NC(=O)c1ccco1)C(=O)N1CCC2(CC1)NCCc1[nH]cnc12,train,55
CC(NC(=O)c1cccs1)c1cc2c(cc1Br)OCCCO2,train,5
CC(NC(=O)c1ccsc1)C(=O)Nc1nc2ccccc2[nH]1,val,14
CC(NC(=O)c1ncnc(N)c1Cl)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1,train,10
CC(NC(=O)c1sccc1OCc1ccc(Cl)cc1)c1ccccc1,val,5
CC(NC(=S)NNC(=O)c1ccc(Cl)s1)c1ccccc1,test,5
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,train,51
CC(NC(C)(C)C)C(O)c1cccc(Cl)c1,train,16
CC(NC(C)(C)CO)C(=O)c1cccc(Cl)c1,train,1
CC(NC(C)C(=O)O)C(=O)O,test,2
CC(NC(CCCN=C(N)N)C(=O)O)C(=O)O,test,2
CC(NC(CCc1ccccc1)C(=O)O)C(=O)C1CCCN1C(=O)O,train,22
CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O,train,16
CC(NC1CCN(c2ccc(CC(=O)O)cc2)C1)c1cccc2ccccc12,train,5
CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,train,6
CC(NCCCCC(N)C(=O)O)C(=O)O,train,1
CC(NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12,train,6
CC(NCCc1ccc(O)cc1)C(O)c1ccc(O)cc1,train,16
CC(NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O,train,6
CC(NCc1ccc(OCc2ccccc2F)cc1)C(N)=O,train,4
CC(NCc1nc2ccc(Oc3cc(F)c(F)c(F)c3)nc2n1C1CCC1)C(N)=O,train,9
CC(NP(=O)(OCC1OC(n2cc(F)c(=O)[nH]c2=O)CC1O)Oc1cccc2ccccc12)C(=O)OCc1ccccc1,train,17
CC(NP(=O)(OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O)Oc1ccccc1)C(=O)OCc1ccccc1,train,14
CC(NS(=O)(=O)CCCOCn1ccc(=O)[nH]c1=O)c1cccc(OC2CCCC2)c1,train,10
CC(NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccccc1Sc1ccccc1,train,6
CC(NS(=O)(=O)c1ccc(OCC(=O)NC2CC2)cc1)c1ccccc1,train,10
CC(NS(=O)(=O)c1ccccc1)C(c1cccs1)N1CCN(c2ccccc2)CC1,test,5
CC(NS(C)(=O)=O)c1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2,train,10
CC(Nc1cc(-c2cnn(C)c2)cc(Nc2cnccn2)n1)c1ccc(F)cc1,train,27
CC(Nc1cc(=O)n(C(C)C)c(=O)[nH]1)c1ccccc1,train,12
CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,val,12
CC(Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)C(O)CO,train,17
CC(Nc1cc2c(-c3ccc4c(c3)OCO4)noc2cn1)c1ccccc1,train,4
CC(Nc1ccc(Br)cc1)C(=O)NN=Cc1c[nH]c2ccccc12,test,10
CC(Nc1ccc(C#N)n(C)c1=O)c1cc2cc(Cl)ccc2[nH]c1=O,test,9
CC(Nc1ccc2c(c1)OCCn1cc(N3C(=O)OCC3C(F)F)nc1-2)C(N)=O,train,4
CC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)NN=Cc1ccccc1,train,6
CC(Nc1n[nH]c(=O)[nH]c1=O)C(=O)NN=Cc1ccncc1,val,4
CC(Nc1n[nH]c(=S)[nH]c1=O)C(=O)OCc1ccccc1,val,4
CC(Nc1nc(N2CCCC2)nc2ccccc12)c1ccccc1,train,6
CC(Nc1nc(N2CCNCC2)nc2ccccc12)c1ccccc1,train,6
CC(Nc1nc(NC(C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F,train,7
CC(Nc1nc(O)cn1C)C(=O)O,test,1
CC(Nc1ncnc(N)c1C#N)c1cc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1C(C)C,train,7
CC(Nc1ncnc2[nH]c(-c3ccc(O)cc3)cc12)c1ccccc1,train,11
CC(Nc1ncnc2[nH]cnc12)c1cc2ccc(F)cc2nc1-c1ccccn1,train,9
CC(Nc1ncnc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1,test,16
CC(Nc1ncnc2[nH]cnc12)c1nc2ccc(F)cc2c(=O)n1-c1ccccc1,train,10
CC(O)(C#Cc1ccc2c(c1)N(c1nc(N)ncc1Cl)CC2)c1nccs1,train,4
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,9
CC(O)(C(=O)O)C(O)COC(=O)C=Cc1ccc(O)c(O)c1,train,7
CC(O)(C(=O)O)C1CCC2(C)C1CCC1(C)C2CCC2C3(C)CCC(O)C(C)(COC4OC(CO)C(O)C(O)C4O)C3CCC21C,train,7
CC(O)(C(=O)O)c1ccc(O)cc1,train,9
CC(O)(C(=O)O)c1ccccc1,train,1
CC(O)(C(O)=O)C,test,4
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,42
CC(O)(CC(=O)O)C(=O)O,train,28
CC(O)(CC(=O)O)CC(=O)O,test,55
CC(O)(CC(=O)O)CC(=O)OC1C(O)C(CO)OC(OCCc2ccccc2)C1O,train,21
CC(O)(CC(=O)O)CC(=O)OC1C(OC(=O)C=Cc2ccc(O)c(O)c2)CC(O)(C(=O)O)CC1OC(=O)C=Cc1ccc(O)c(O)c1,test,20
CC(O)(CC(=O)O)CC(=O)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O,train,2
CC(O)(CC(=O)O)CC(=O)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(O)C(O)C1O,train,4
CC(O)(CC(=O)O)CC(=O)OCC1OC(Oc2cc3c(cc2O)N(C=CC2=CC(C(=O)O)=NC(C(=O)O)C2)C(C(=O)O)C3)C(O)C(O)C1O,train,1
CC(O)(CC(=O)O)CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,test,9
CC(O)(CC(=O)O)Cc1ccc2c(c1O)C(=O)c1cccc(O)c1C2=O,val,3
CC(O)(CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,13
CC(O)(CCO)CC(=O)O,train,8
CC(O)(CNC(=O)C(F)(F)F)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,train,9
CC(O)(CNC(=O)Cc1ccsc1)c1cc2ccccc2o1,test,12
CC(O)(CNC(=O)NCc1ccc(F)cc1)c1ccc2c(c1)OCO2,test,14
CC(O)(CNC(=O)c1cc(Br)cs1)c1ccco1,train,5
CC(O)(CNS(=O)(=O)Cc1ccccc1Cl)Cc1ccco1,train,5
CC(O)(CO)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,train,1
CC(O)(CO)CCC(O)C(C)(O)C1CCC2(O)C3=C(CCC12C)C1(C)CC(O)C(O)CC1C(=O)C3,train,11
CC(O)(CO)CCCC(C)(O)c1ccc(C(=O)O)cc1O,test,5
CC(O)(COc1ccc(Cl)c(F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,train,8
CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,train,82
CC(O)(Cn1ccc2cc(F)ccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1,train,10
CC(O)(Cn1cncn1)c1ccc(Oc2ccc(Cl)cc2)cc1C(F)(F)F,val,7
CC(O)(c1ccccc1)C(Cc1ccc(Cl)cc1)n1cncn1,train,3
CC(O)=NO,train,1
CC(O)C(=O)N(C)c1ccccc1,train,16
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,test,24
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,31
CC(O)C(=O)NC(Cc1ccccc1)C(=O)O,val,1
CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,train,35
CC(O)C(=O)Nc1ccccc1,train,17
CC(O)C(=O)O,test,18
CC(O)C(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O,train,2
CC(O)C(C)C(=O)O,train,2
CC(O)C(C)C(N)C(=O)O,train,7
CC(O)C(C)CCCCCC1C=CC(=O)O1,train,7
CC(O)C(C)O,train,2
CC(O)C(C)Oc1nc(Nc2ccc(S(=N)(=O)C3CC3)cc2)ncc1C(F)(F)F,val,15
CC(O)C(CCCCCCCCCCCCCCCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,test,14
CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)NCC(=O)O)OC1OC(CO)C(O)C(O)C1O,train,12
CC(O)C(CCCCCCCCCCCCCCCCC(O)C(C)OC1OC(CO)C(O)C(O)C1O)OC1OC(CO)C(O)C(O)C1O,test,12
CC(O)C(N)=O,train,2
CC(O)C(N)C(=O)N1CCCC1C(=O)N1CCCC1(Cc1ccccc1)C(=O)NC(C(N)=O)C(C)O,train,17
CC(O)C(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(C(N)=O)C(C)O,test,4
CC(O)C(N)C(=O)N1CCCC1C(=O)O,val,1
CC(O)C(N)C(=O)NC(Cc1ccccc1)C(=O)O,train,2
CC(O)C(N)C(=O)O,train,114
CC(O)C(N)CC(=O)O,train,2
CC(O)C(N)c1nnc(C(CCC(N)=O)NC(=O)NC(CO)C(=O)O)o1,train,9
CC(O)C(NC(=O)C(N)CCC(=O)O)C(=O)O,train,2
CC(O)C(NC(=O)C(N)CCCN(O)C=O)C(=O)N(O)CCCC(NC(=O)C(N)CCCN(O)C=O)C(=O)O,train,2
CC(O)C(NC(=O)C(N)Cc1ccccc1)C(=O)O,test,1
CC(O)C(NC(=O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C)C(=O)O,train,17
CC(O)C(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O,train,7
CC(O)C(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C)C(=O)O,train,12
CC(O)C(NC(=O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C(=O)O,train,6
CC(O)C(NC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O,train,8
CC(O)C(NC(=O)Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O)C(=O)O,train,3
CC(O)C(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1,train,4
CC(O)C(NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(O)=NO,train,9
CC(O)C(O)(C(=O)OCc1cc(O)ccc1NC(=O)CCC(N)C(=O)O)C(C)O,train,31
CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,train,16
CC(O)C(O)(C(=O)OCc1ccccc1NC(=O)CCC(N)C(=O)O)C(C)O,train,28
CC(O)C(O)(Cc1ccc(O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,29
CC(O)C(O)C=CC=CC(=O)OC1C=C(C(=O)O)C(O)(CO)C2(C)CCCC(C)(C)C12,train,5
CC(O)C(O)C=CC=CC(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12,train,11
CC(O)C(O)C=Cc1cccc(=O)o1,train,1
CC(O)C(O)C=Cc1cccc(O)c1CO,train,22
CC(O)C(O)CCCCCCCCCCCCCCCCC(OC1OC(CO)C(O)C(O)C1O)C(C)O,train,16
CC(O)C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,train,23
CC(O)C(O)c1cnc2[nH]c(N)nc(=O)c2n1,train,23
CC(O)C1(O)CCC2C3CCC4CC(O)CCC4(C)C3CCC21C,train,9
CC(O)C12CN3CCc4c([nH]c5ccccc45)C3CC1C(=O)CO2,train,1
CC(O)C12SSC3(C(=O)N1C)C(O)C1(C45c6ccccc6NC4N4C(=O)C6(C(C)O)SSC4(C(=O)N6C)C5O)c4ccccc4NC1N3C2=O,train,1
CC(O)C1C(=O)N2C(C(=O)O)=C(C3CCCO3)SC12,train,8
CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CN(C4=NCCS4)C3)C(C)C12,train,5
CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N(C)C)C3)C(C)C12,train,1
CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(CNS(N)(=O)=O)C3)C(C)C12,val,11
CC(O)C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(SC3CN(C4=NCCS4)C3)C(C)C12,train,16
CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)C(C)C12,train,3
CC(O)C1C=C(C2OC2C)C(=O)O1,train,2
CC(O)C1CC(C(C)(O)C2CCC3(O)C4=C(CCC23C)C2(C)CC(O)C(O)CC2C(=O)C4)OC(=O)C1C,train,55
CC(O)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,train,1
CC(O)C1NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O,train,3
CC(O)C1NC(=O)C2CCCN2C1=O,train,3
CC(O)C1OC(n2cnc3c(N)ncnc32)C(S)C1O,val,1
CC(O)C=CC(O)(CO)C1OC1C,train,1
CC(O)C=CC1(O)C(C)C(O)C(OC2OC(CO)C(O)C(O)C2O)CC1(C)C,train,7
CC(O)C=CC1(O)C(C)C(OC2OC(CO)C(O)C(O)C2O)C(O)CC1(C)C,train,6
CC(O)C=CC12OC1(C)CC(OC1OC(CO)C(O)C(O)C1O)CC2(C)C,train,2
CC(O)C=CC1C(C)C(OC2OC(CO)C(O)C(O)C2O)C(O)CC1(C)C,train,16
CC(O)C=CC1C(C)CC(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)CC1(C)C,train,9
CC(O)C=CC1OC(=O)CC1Nc1ccc(C(=O)O)cc1,train,19
CC(O)C=CC1OC(=O)CC1Nc1ccc(C=O)cc1,train,18
CC(O)CC(=O)N(O)CCCC(N)C(=O)NC(C(=O)NC(CO)C(=O)NC(CCCN(O)C=O)C(=O)NCCCCN)C(O)C(=O)O,train,1
CC(O)CC(=O)NC(CCO)C(=O)O,test,1
CC(O)CC(=O)NC1CCOC1=O,train,8
CC(O)CC(=O)O,val,27
CC(O)CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,1
CC(O)CC(=O)OCC1OC(OC(=O)c2ccccc2N)C(OC(=O)c2ccccc2N)C(OP(=O)(O)O)C1O,train,2
CC(O)CC(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccccc2N)C(OP(=O)(O)O)C1O,train,1
CC(O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O,test,1
CC(O)CC(=O)c1cc(O)ccc1O,train,4
CC(O)CC1=CC(C(C)O)OC1=O,train,20
CC(O)CC1CCC(C(C)C(=O)O)O1,train,21
CC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1,train,38
CC(O)CC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,train,4
CC(O)CC1OCC(O)C(O)C1O,train,11
CC(O)CCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C,train,13
CC(O)CCC(C)CCCOC(=O)C1CCCCC1C(=O)O,train,9
CC(O)CCC(C)CCCOC(=O)c1ccccc1C(=O)O,train,11
CC(O)CCC(C=CCCC(=O)O)OC1OC(CO)C(O)C(O)C1O,train,6
CC(O)CCC(O)CC1CCC(=O)O1,train,4
CC(O)CCC1C(COC2OC(CO)C(O)C(O)C2O)CC(O)CC1(C)C,train,4
CC(O)CCCC(O)C=CC1=C(CC=CCCCC(=O)O)C(=O)CC1,train,1
CC(O)CCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O,test,1
CC(O)CCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O,train,2
CC(O)CCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O,train,3
CC(O)CCCC(O)C=CC1C(O)CC(O)C1CCCCCCC(=O)O,train,2
CC(O)CCCC(O)CCC1C(O)CC(=O)C1CCCCCCC(=O)O,train,1
CC(O)CCCC1Cc2cccc(O)c2C(=O)O1,train,1
CC(O)CCCC=CC1CC(O)CC1C(O)C=CC(=O)O,train,4
CC(O)CCCC=CCC=CCC=CCC=CCCCC(=O)O,train,1
CC(O)CCCCC1CC1C(O)C(=O)O,train,1
CC(O)CCCCC1CC1CC(=O)O,train,1
CC(O)CCCCCCC(CCC(=O)O)C(=O)O,train,9
CC(O)CCCCCCCCCC(=O)Cc1cc(O)cc(O)c1,train,9
CC(O)CCCCCCCCCC1Cc2cc(O)cc(O)c2C(=O)O1,train,3
CC(O)CCCCCCCCCCCC(O)CC(=O)O,val,5
CC(O)CCCCCCCCCCCCCC1OC(=O)C(C)C1C(=O)O,test,1
CC(O)CCCCCCCCCCCCCCCCCCCCCC(O)CCOC1OC(CO)C(O)C(O)C1O,val,1
CC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,test,16
CC(O)CCCn1cc(C(=O)C2C(C)(C)C2(C)C)c2ccccc21,train,2
CC(O)CCOc1cc(O)c2c(=O)c3c(O)cccc3oc2c1,train,1
CC(O)CCc1ccc(O)cc1,train,3
CC(O)CCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,29
CC(O)CN,train,3
CC(O)CN(CC(C)O)CC(C)O,train,19
CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,train,12
CC(O)CN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1,val,3
CC(O)CNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CC(O)CNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,5
CC(O)CNC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,val,3
CC(O)CNC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,test,3
CC(O)CNC(=O)c1ncc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1N,train,9
CC(O)CNCC(C)O,train,3
CC(O)CNCCOc1c(Cl)cc(Cl)cc1Cl,train,5
CC(O)COC(C)COC(C)COC(C)CO,train,2
CC(O)COC(C)COC(C)COC(C)COC(C)CO,train,5
CC(O)COC(C)COC(C)COC(C)COC(C)COC(C)CO,train,4
CC(O)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO,val,5
CC(O)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO,train,4
CC(O)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO,train,6
CC(O)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO,train,5
CC(O)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO,test,2
CC(O)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO,train,3
CC(O)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C)CO,train,1
CC(O)COC1OC(CO)C(O)C(O)C1O,train,2
CC(O)Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,val,4
CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,test,7
CC(O)c1cc(Cl)ccc1Sc1ccccc1CN1CCN(C)CC1,train,5
CC(O)c1ccc(-c2ccc(CNCc3ccccn3)o2)cc1,train,5
CC(O)c1ccc(C2(CNC(=O)NCc3ccc(Cl)cc3)CCCC2)s1,train,4
CC(O)c1ccc(O)cc1,train,1
CC(O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,train,10
CC(O)c1ccccc1,train,2
CC(O)c1cncc2c(=O)n3c(cc12)-c1[nH]c2ccccc2c1CC3,val,2
CC(O)c1nc(=O)c2ccccc2[nH]1,test,14
CC(O)c1nnc(C2CC(NC(=O)c3cc(-c4ccccc4)no3)C2)o1,test,13
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,30
CC(OC(=O)C1CC(=O)N(c2nc(-c3ccc(Cl)cc3)cs2)C1)C(=O)c1ccccc1,test,5
CC(OC(=O)C=Cc1ccc(O)c(O)c1)(C(=O)O)C(O)CO,train,5
CC(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)C1CC1C(O)C1CC=CC(=O)O1,train,2
CC(OC(=O)C=Cc1ccc(O)cc1)C(=O)C1CC1C(O)C1CC=CC(=O)O1,val,3
CC(OC(=O)C=Cc1ccc(O)cc1)C1=CC2(C=CC3C(C(=O)O)=COC(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C32)OC1=O,train,12
CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C,train,5
CC(OC(=O)c1ccc(Cc2c(O)c3ccccc3oc2=O)cc1)(C(F)(F)F)C(F)(F)F,train,13
CC(OC1C(N)C(O)OC(CO)C1O)C(=O)O,test,4
CC(OC1OCCN(Cc2n[nH]c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,18
CC(OCC1(c2ccccc2)CCC2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,test,7
CC(ONC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1,train,10
CC(OP(=O)(O)O)C(N)C(=O)O,train,2
CC(Oc1c(Cl)cccc1Cl)C1=NCCN1,train,8
CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,train,13
CC(Oc1cc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,train,4
CC(Oc1cc(C(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)nnc1N)c1c(Cl)ccc(F)c1Cl,val,5
CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O,train,15
CC(Oc1cc(Cl)ccc1Cl)C(=O)NN=Cc1ccnn1C,train,12
CC(Oc1cc(Cl)ccc1Cl)C(=O)O,train,5
CC(Oc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1)C(O)CO,train,9
CC(Oc1ccc(C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1)C(=O)NN,train,14
CC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O,train,23
CC(Oc1ccc(Cl)cc1)C(=O)NNC(=O)CC1CCS(=O)(=O)C1,train,5
CC(Oc1ccc(Cl)cc1Cl)C(=O)NN=C1CCCc2ccccc21,test,7
CC(Oc1ccc(Cl)cc1Cl)C(=O)O,train,13
CC(Oc1ccc(Oc2ccc(C#N)cc2F)cc1)C(=O)O,train,5
CC(Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1)C(=O)O,train,54
CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O,train,45
CC(Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1)C(F)(F)F,train,6
CC(Oc1ccc2[nH]nc(C=Cc3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl,train,8
CC(Oc1ccc2c(-c3ccc(F)cc3Cl)cc(=O)oc2c1)C(=O)O,test,7
CC(Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,val,8
CC(Oc1ccc2c(c1)OCCn1cc(-c3ncnn3C(C)C)nc1-2)C(N)=O,val,5
CC(Oc1ccc2c(c1)OCO2)C(=O)N1CCC(n2nccn2)CC1,train,5
CC(Oc1ccc2c3c(c(=O)oc2c1)CCC3)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,9
CC(Oc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,9
CC(Oc1ccc2ncc(C=CC(=O)O)c(C3CC3)c2c1)c1c(Cl)cccc1C1CC1,val,10
CC(Oc1cccc(Cl)c1)C(=O)Nc1ccc2oc(-c3ccncc3)nc2c1,train,1
CC(Oc1ccccc1)C(=O)N1CCC(c2ccccc2Cl)S(=O)(=O)CC1,train,3
CC(Oc1ccccc1)C(=O)NCCn1nc(-c2cccnc2)n(C2CC2)c1=O,train,7
CC(Oc1ccccc1)C(=O)Nc1c[nH]c(=O)[nH]c1=O,train,4
CC(Oc1ccccc1)C(=O)Nc1nc(-c2ccccn2)cs1,test,1
CC(Oc1ccccc1F)C(=O)N1CC(Cn2ccnc2)C1,test,5
CC(Oc1cncc(-c2cnc(N)nc2)c1)c1c(Cl)ccc(F)c1Cl,train,3
CC(S)C(=O)O,train,3
CC(Sc1nc(=O)c2cnn(-c3cccc(Cl)c3)c2[nH]1)C(N)=O,train,10
CC(Sc1nc(Cl)c2sc(N)nc2n1)c1ccccc1,train,9
CC(Sc1nc2ccccc2[nH]1)C(=O)NN=Cc1cc(Br)ccc1O,train,10
CC(c1c[nH]c2ccccc12)C(O)C(=O)O,train,7
CC(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O,train,3
CC(c1cc(Cl)cc(Cl)c1)N(C)c1ncc2c(N)nc(N)nc2n1,train,1
CC(c1cc2ccccc2s1)N(O)C(N)=O,train,14
CC(c1ccc(-c2ccccc2)c(F)c1)c1cc(N=C(N)N2CCOCC2)on1,train,10
CC(c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1)N1CCCC1,train,5
CC(c1ccc(Br)cc1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,train,1
CC(c1ccc(F)cc1)n1nnc2cnc3ccc(-c4ccc5ocnc5c4)cc3c21,train,5
CC(c1ccc(F)cc1CCCC(=O)O)N(c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1,train,8
CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1,train,3
CC(c1ccc2[nH]c(=O)sc2c1)c1ccn(-c2ccc(OCCO)cn2)n1,train,10
CC(c1ccc2c(c1)CCCC2)N(C)c1ncc2c(N)nc(N)nc2n1,train,1
CC(c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2,train,8
CC(c1ccc2nccn2c1)n1nnc2ncc(-c3cnn(C)c3)nc21,test,6
CC(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1,train,12
CC(c1ccccc1)C(c1ccccc1)[N+](C)(C)C,train,16
CC(c1ccnc(Nc2nc3cc(-c4cc(N(C)C)ncn4)ccc3[nH]2)c1)N1CCN(C(=O)CC(F)(F)F)CC1,train,7
CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1cc(F)ccc1F,train,15
CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1ccc(F)cc1F,test,12
CC(c1nc[n+]([O-])cc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F,train,16
CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F,test,15
CC1(C(=O)N(CCCC(=O)O)Cc2cccc(Cl)c2)CCN1C(=O)c1csc2ccccc12,train,10
CC1(C(=O)Nc2ccc(F)nc2)CCCN1c1nc(Nc2cc(C3CC3)[nH]n2)c2cccn2n1,train,5
CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1,train,46
CC1(C(=O)O)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1,train,1
CC1(C(=O)O)CCC(C(=O)NNC(=O)c2ccccc2Cl)C1(C)C,test,9
CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1,train,1
CC1(C(=O)O)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1,train,1
CC1(C(=O)O)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,7
CC1(C(=O)O)CCC2(C)CCC3(C)C(=C2C1)CC(=O)C1C2(C)CCC(=O)C(C)(C)C2CCC13C,train,56
CC1(C(=O)O)CCC2(C)CCC3(C)C(=C2C1)CC(=O)C1C2(C)CCC(O)C(C)(C)C2CCC13C,train,250
CC1(C(=O)O)CCC2(C)CCC3(C)C(=C2C1)CC(=O)C1C2(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C2CCC13C,val,11
CC1(C(=O)O)CCC2(C)CCC3(C)C(=C2C1)CC(=O)C1C2(C)CCC(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)C(C)(C)C2CCC13C,train,698
CC1(C(=O)O)CCC2(C)CCC3(C)C(=C2C1)CC(=O)C1C2(C)CCC(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)C(C)(CO)C2CCC13C,train,17
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1,train,1
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,3
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,3
CC1(C(=O)O)CCC2(C)CCC3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)C4(C)CCC3(C)C2C1,train,21
CC1(C(=O)O)CCC2(C)CCC3(C)C4=CC(=O)c5cc(O)c(O)cc5C4(C)CCC3(C)C2C1,train,19
CC1(C(=O)O)CCCC2(C)C1C(O)C(O)C13CC(CCC21)C(CO)(OC1OC(CO)C(O)C(O)C1O)C3,train,29
CC1(C(=O)O)CCCC2(C)C1CCC13CC(CCC21)C1(CO)OC31,train,13
CC1(C(=O)O)CCCC2(C)C3=CCC4CC3(CCC12)CC4CO,train,2
CC1(C(=O)O)CCCC2(C)C3CCC4CC3(C=C4C=O)CCC12,train,2
CC1(C(=O)O)CCCC2(C)C3CCC4CC3(C=C4CO)CCC12,val,3
CC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4(O)CO,train,11
CC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4=O,train,2
CC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4C(=O)O,train,12
CC1(C(=O)O)CCCC2(C)C3CCC4CC3(CCC12)CC4CO,train,8
CC1(C(=O)O)CCCC2(C)c3cc(O)ccc3CCC12,train,4
CC1(C(=O)O)CSC(C(C)(C)C(O)C2CSC(C3CSC(c4ccccc4O)=N3)N2)=N1,train,1
CC1(C(O)CO)C=C2CCC3C(C)(C)C(O)CCC3(C)C2CC1,train,14
CC1(C(O)CO)C=C2CCC3C(C)(C)C(OC4OC(CO)C(O)C(O)C4O)CCC3(C)C2CC1,train,39
CC1(C(O)CO)C=C2CCC3C(C)(CO)CC(O)CC3(C)C2CC1,test,21
CC1(C)C(=CC=CC=CC=CC2=[N+](CCCCS(=O)(=O)[O-])c3ccc4ccccc4c3C2(C)C)N(CCCCS(=O)(=O)O)c2ccc3ccccc3c21,val,7
CC1(C)C(=O)C(=O)NC1Cc1ccc(O)cc1,train,1
CC1(C)C(=O)C(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,train,8
CC1(C)C(=O)C2CC3(O)C4=CC(=O)OC(c5ccoc5)C4(C)CCC3C(C)(C2=O)C1CC(=O)O,train,13
CC1(C)C(=O)C2OC2C2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,train,8
CC1(C)C(=O)C=CC2(C)C1C(=O)C(=O)C1(C)C2CCC2(C)C(c3ccoc3)CC3OC321,val,2
CC1(C)C(=O)C=CC2(C)C1C=CC1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC312,train,3
CC1(C)C(=O)C=CC2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,val,11
CC1(C)C(=O)C=CC2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,train,9
CC1(C)C(=O)CCC2(C)C1C(O)C=C1COC(=O)C12O,train,5
CC1(C)C(=O)N(C2CCc3c(O)cccc32)c2nc(Nc3cccc(CN4CCCC4)c3)ncc21,test,16
CC1(C)C(=O)N(CCN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21,train,4
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCCCO,train,3
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(C(N)=O)c(F)c1,train,9
CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(O)cc1,train,6
CC1(C)C(=O)N2c3ccccc3C(O)(CC(C(=O)O)n3cnc4ccccc4c3=O)C2N1O,train,16
CC1(C)C(=O)N2c3ccccc3C3(CC(n4cnc5ccccc5c4=O)C(=O)O3)C2N1O,train,10
CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)C21,train,15
CC1(C)C(=O)NC(=O)N1CO,train,3
CC1(C)C(=O)NC(=O)NC1=O,val,4
CC1(C)C(=O)NCCN1C(=O)C1CCCCN1S(=O)(=O)c1cccs1,test,4
CC1(C)C(=O)NCCN1C(=O)c1ccc(C(=O)c2ccccc2)cc1,val,5
CC1(C)C(=O)Oc2ccc(OS(C)(=O)=O)cc21,train,10
CC1(C)C(C(=O)Nc2ccc(S(=O)(=O)c3ccc(NC(=O)C4C(C)(C)C4(C)C)cc3)cc2)C1(C)C,train,12
CC1(C)C(C(=O)O)N2C(=O)CC2S1(=O)=O,test,5
CC1(C)C(C(=O)c2cn(CCCC(O)CF)c3ccccc23)C1(C)C,train,1
CC1(C)C(C(=O)c2cn(CCCCCF)c3ccccc23)C1(C)C,val,1
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,train,4
CC1(C)C(C=C(Cl)c2ccc(Cl)cc2)C1C(=O)OC(C#N)c1ccc(F)c(Oc2ccccc2)c1,train,3
CC1(C)C(Cc2ccc(O)cc2)NC(=O)C1O,test,1
CC1(C)C(Cc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)NC(=O)C1O,train,1
CC1(C)C(NC(=O)c2cnn(CCO)c2)C(C)(C)C1Oc1ccc(C#N)c(Cl)c1,val,5
CC1(C)C(O)CC(=O)C2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,train,19
CC1(C)C(O)CC(O)C2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,train,9
CC1(C)C(O)CC(O)C2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)CC3OC321,test,85
CC1(C)C(O)CC(O)C2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,val,10
CC1(C)C(O)CCC2(C)C1C(O)C=C1COC(=O)C12O,test,1
CC1(C)C(O)CCC2(C)C1CCC1(C)C3c4ccccc4NC3CC12,train,1
CC1(C)C(O)CCC2(C)C3C(O)CC2(C)C(O)C31,train,1
CC1(C)C2=NCCc3cc4c(c(c32)-c2ccc(O)cc21)OCO4,val,1
CC1(C)C2=NCCc3cc4c(c(c32)-c2ccccc21)OCO4,train,1
CC1(C)C2CC(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1(C)CC2O,train,6
CC1(C)C2CC34CCCN3C(=O)C2(CC12Nc1ccccc1C2=O)NC4=O,test,5
CC1(C)C2CC=C(C=O)C1C2,train,2
CC1(C)C2CC=C(CCO)C1C2,train,1
CC1(C)C2CC=C(COC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1C2,train,23
CC1(C)C2CC=C(COC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)C1C2,train,12
CC1(C)C2CCC(COC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1C2,train,19
CC1(C)C2CCC1(C(=O)O)C(=O)C2,train,3
CC1(C)C2CCC1(C)C(OC(=O)C(O)(CC(=O)O)CC(=O)O)C2,train,5
CC1(C)C2CCC1(C)C(OC(=O)CC(O)(CC(=O)O)C(=O)O)C2,train,6
CC1(C)C2CCC1(CS(=O)(=O)Nc1ccccn1)C(=O)C2,train,10
CC1(C)C2CCC1(CS(=O)(=O)Nc1ccncc1)C(=O)C2,train,5
CC1(C)C2CCC1(CS(=O)(=O)O)C(=O)C2,test,2
CC1(C)C=C2C(C(=O)C1)C(NC(=O)c1cccs1)(C(F)(F)F)C(=O)N2CC1CCCO1,train,4
CC1(C)C=C2C(C(=O)C1)C(c1ccc(O)cc1)C1=C(CC(C)(C)CC1=O)N2c1ccccc1,train,3
CC1(C)C=C2N=C3CC(C)(C)CC(=O)C3C(Cc3ccccc3)C2C(=O)C1,train,18
CC1(C)C=C2N=C3CC(C)(C)CC(=O)C3C(c3ccccc3OCc3ccccc3Cl)C2C(=O)C1,test,6
CC1(C)C=C2OC3=C(C(=O)CC(C)(C)C3)C(c3ccc(O)cc3O)C2C(=O)C1,train,9
CC1(C)C=C2Oc3ccccc3C(C3C(=O)CC(C)(C)CC3=O)C2C(=O)C1,train,13
CC1(C)C=CC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1,train,2
CC1(C)C=CN2C(=O)C3=CCCN3C(=O)C2CC12Nc1ccccc1C2=O,train,16
CC1(C)C=CN2C(=O)C3=CCCN3C(=O)C2Cc2c1[nH]c1ccccc21,train,1
CC1(C)C=Cc2c(O)ccc(C3CC(=O)c4c(O)cc(O)cc4O3)c2O1,test,19
CC1(C)C=Cc2c(c(O)c3ccccc3c2O)O1,train,6
CC1(C)C=Cc2c(c(O)cc3c(=O)c4c(O)cc(O)cc4oc23)O1,train,1
CC1(C)C=Cc2c(c(O)cc3c(=O)c4c(O)cccc4oc23)O1,train,1
CC1(C)C=Cc2c(c(O)cc3oc4cc(O)cc(O)c4c(=O)c23)O1,train,1
CC1(C)C=Cc2c(c(O)cc3oc4cc(O)ccc4c(=O)c23)O1,train,1
CC1(C)C=Cc2c(c(O)cc3oc4cccc(O)c4c(=O)c23)O1,train,1
CC1(C)C=Cc2c(c3c(c4c(=O)c(-c5ccc(O)cc5)coc24)OC(C)(C)CC3)O1,val,22
CC1(C)C=Cc2c(c3ccccc3[nH]c2=O)O1,train,8
CC1(C)C=Cc2c(cc3c(c2O)C(=O)OC3)O1,train,1
CC1(C)C=Cc2c(cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)O1,train,20
CC1(C)C=Cc2c(cc3oc4ccc(O)cc4c(=O)c3c2O)O1,test,2
CC1(C)C=Cc2c(ccc(-c3coc4cc(O)ccc4c3=O)c2O)O1,train,57
CC1(C)C=Cc2c(ccc(C(=O)C=Cc3ccccc3)c2O)O1,test,6
CC1(C)C=Cc2c(ccc(C(=O)C=Cc3cccs3)c2O)O1,train,5
CC1(C)C=Cc2c(ccc3[nH]c4c(c23)CCn2c-4nc3c(O)cccc3c2=O)O1,train,1
CC1(C)C=Cc2c(ccc3[nH]c4c(c23)CCn2c-4nc3ccc(O)cc3c2=O)O1,train,1
CC1(C)C=Cc2c(ccc3[nH]c4c(c23)CCn2c-4nc3ccccc3c2=O)O1,train,1
CC1(C)C=Cc2c(ccc3c(=O)cc(-c4ccccc4)oc23)O1,train,23
CC1(C)C=Cc2c(ccc3c2N=C2C3(O)CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1,train,20
CC1(C)C=Cc2c(ccc3c2NC(=O)C32C(O)C34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1,train,1
CC1(C)C=Cc2c(ccc3c2NC(=O)C32CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1,train,1
CC1(C)C=Cc2c(ccc3c2OCC(c2ccc(O)cc2O)C3)O1,train,49
CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C(C)(C)C4CC56CCCN5C(=O)C4(NC6=O)C4N5C(=O)C67CCCN6C(=O)C56C(C7)C(C)(C)c5[nH]c7c8c(ccc7c5C6C234)OC(C)(C)C=C8)O1,val,1
CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C3(O)CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1,train,11
CC1(C)C=Cc2c(ccc3c2[N+]([O-])=C2C3=CC34NC(=O)C5(CCCN5C3=O)CC4C2(C)C)O1,train,1
CC1(C)C=Cc2c(ccc3c4c(n(O)c23)C(C)(C)C2CC35CCCN3C(=O)C2(NC5=O)C4=O)O1,train,1
CC1(C)C=Cc2c(ccc3nc4n(c(=O)c23)CCc2c-4[nH]c3ccc(O)cc23)O1,train,1
CC1(C)C=Cc2cc(-c3coc4cc(O)ccc4c3=O)ccc2O1,train,61
CC1(C)C=Cc2cc(CCn3c4ccccc4c4ccccc43)cc(C=O)c2O1,train,5
CC1(C)C=Cc2cc3ccc(=O)oc3cc2O1,val,62
CC1(C)C=Cc2ccc3c(=O)c4c(O)ccc(O)c4oc3c2O1,train,1
CC1(C)CC(=NNC(=O)c2cc(C(C)(C)C)[nH]n2)CC(C)(C)N1,test,18
CC1(C)CC(=O)C(C(=S)Nc2ccccc2)C(=NC2CC(C)(C)NC(C)(C)C2)C1,train,5
CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1,val,1
CC1(C)CC(=O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,1
CC1(C)CC(=O)C2(C)CCC3(C)C(=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)C5CCC43C)C2C1,test,2
CC1(C)CC(=O)C2C(=NC(=S)NC2c2cccc(O)c2)C1,train,1
CC1(C)CC(=O)C2C(=Nc3[nH]c(=S)[nH]c(=O)c3C2c2ccc(Cl)cc2Cl)C1,train,8
CC1(C)CC(=O)C2C(=Nc3ccccc3N(C(=O)c3ccccc3)C2c2ccc(Cl)cc2Cl)C1,train,8
CC1(C)CC(=O)C2C(=Nc3ccccc3N(C(=S)Nc3ccccc3)C2c2ccc(Cl)cc2)C1,train,6
CC1(C)CC(=O)C2C(=Nc3ccccc3NC2c2ccc(OCc3ccc(Br)cc3)cc2)C1,train,7
CC1(C)CC(=O)C2C(=Nc3ccccc3NC2c2ccc(OCc3cccc(Cl)c3)cc2)C1,train,8
CC1(C)CC(=O)C2C(=Nc3ccccc3NC2c2ccc(OCc3ccccc3F)c(Cl)c2)C1,train,8
CC1(C)CC(=O)C2C(=Nc3ccccc3NC2c2cccc(OCc3cccc(F)c3)c2)C1,val,7
CC1(C)CC(=O)C2C(=Nc3ccccc3NC2c2ccccn2)C1,train,13
CC1(C)CC(=O)C=C(COC2OC(CO)C(O)C(O)C2O)C1CO,train,31
CC1(C)CC(=O)CC(=NCCN2CCN(C(=O)Cc3ccc(Cl)cc3)CC2)C1,train,15
CC1(C)CC(=O)CC(=Nc2ccc3c(c2)Cc2ccccc2-3)C1,train,8
CC1(C)CC(=O)CC(C)(C)N1,train,17
CC1(C)CC(=O)CC(C)(C)N1O,train,3
CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC(OC(=O)CN)CC4)c3)c2C1,train,1
CC1(C)CC(=O)c2c(O)cc(=O)n(-c3ccc(F)cc3)c2C1,train,3
CC1(C)CC(=O)c2c(O)cc(OCC(=O)Nc3cccc4ncccc34)cc2O1,train,12
CC1(C)CC(=O)c2c(S(C)(=O)=O)sc(Cl)c2C1,train,1
CC1(C)CC(=O)c2c(ccc(C(=O)CC(N)CO)c2N)O1,train,10
CC1(C)CC(=O)c2c(nn(-c3ccccc3)c2-c2cccnc2)C1,train,4
CC1(C)CC(=O)c2c(oc3ccc(NS(=O)(=O)c4cccc5cccnc45)cc23)C1,train,5
CC1(C)CC(C(=O)NC(CCN2C3CCC2CC2(C3)CN(C3CC3)C(=O)CO2)c2ccccc2)C1,train,5
CC1(C)CC(C(CC(=O)O)Cc2ccccc2)CCO1,train,6
CC1(C)CC(N(C=O)CCCCCCN(C=O)C2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1,train,16
CC1(C)CC(N)CC(C)(CN)C1,train,13
CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1,train,5
CC1(C)CC(NC(=O)C(=O)Nc2ccc(Br)cc2)CC(C)(C)N1,train,5
CC1(C)CC(NC(=O)C(=O)Nc2ccc(Cl)cc2)CC(C)(C)N1,train,5
CC1(C)CC(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)CC(C)(C)N1,train,7
CC1(C)CC(NC(=O)C(F)(F)F)CC(C)(CNC(=O)C(F)(F)F)C1,val,15
CC1(C)CC(NC(=O)C2CC3CCCC(C2)C3=O)CC(C)(C)N1,train,4
CC1(C)CC(NC(=O)c2cc3cc(Br)ccc3oc2=O)CC(C)(C)N1,train,3
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1,train,5
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,val,3
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,1
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,3
CC1(C)CC(O)C2(C)CCC3(C)C(=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)C5CCC43C)C2C1,train,78
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,3
CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,2
CC1(C)CC(O)CC(C)(C)N1CCO,train,26
CC1(C)CC(O)CC(C)(C)N1O,val,3
CC1(C)CC(O)CC2(C)C1C(O)C=C1COC(=O)C12O,train,5
CC1(C)CC(O)CC2(C)OC(=O)C=C12,train,4
CC1(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1,train,16
CC1(C)CC(OC(=O)c2ccccc2)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1,train,17
CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1,test,5
CC1(C)CC(c2cccc(N3CCOCC3)c2)Nc2ccc(C(=O)NS(=O)(=O)C3CC3)cc21,train,10
CC1(C)CC1C(=O)N=C(CCCCCSCC(N)C(=O)O)C(=O)O,train,43
CC1(C)CC2(CC(c3cccs3)c3cc(Cl)c(O)cc3O2)NC(=S)N1,train,8
CC1(C)CC23C(=O)CCC(O)C2(C)CCC13,train,4
CC1(C)CC2C(=O)CCC3OC3(C)CCC21,train,17
CC1(C)CC2C(C1)C(C)(O)C13CC1(COC3=O)C2O,train,15
CC1(C)CC2C(C1)C1(C)CC13C(O)OCC3(O)C2O,val,2
CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3,train,17
CC1(C)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3O,train,21
CC1(C)CC2C1CCC1(C)OC1CCC2(C)O,train,7
CC1(C)CC2C1CCC1(C)OC2(C)CCC1O,train,8
CC1(C)CC2C1CCC1(CBr)CCC3C(CC(=O)O)C(=O)OC32C1,train,10
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)C(O)C1O,train,24
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC(O)C2(CO)CC1O,train,20
CC1(C)CC2C3=CCC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CCC2(C)C(O)C1O,train,26
CC1(C)CC2C3=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC4(C)C3(C)C=CC2(C(=O)O)CC1OC1OC(CO)C(O)C(O)C1O,train,10
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(O)C1O,train,1
CC1(C)CC2C=C(C(=O)O)C3COC(=O)C(O)(CO)C23C1,train,7
CC1(C)CC2CC(C)(CN2S(=O)(=O)c2cccc(N)c2)C1,train,5
CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1,train,9
CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,train,3
CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl,train,8
CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,train,31
CC1(C)CCC(C)(C)c2cc(C(O)C(=O)Nc3ccc(C(=O)O)cc3F)ccc21,train,1
CC1(C)CCC(C)(C)c2cc(C3(c4ccc(C(=O)O)cc4)OCCO3)ccc21,train,1
CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(C=Cc3ccc(C(=O)O)cc3)cc21,test,5
CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,train,10
CC1(C)CCC(C=O)=C(c2ccccc2C(=O)O)O1,train,2
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,9
CC1(C)CCC(CN2CCNCC2)=C(c2ccc(Cl)cc2)C1,train,5
CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,train,25
CC1(C)CCC(NC(=O)c2cc3c(F)cc(F)cc3[nH]2)CC1,train,12
CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCNCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1,val,4
CC1(C)CCC(c2ccc(Cl)cc2)=C(CN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NC(CCN5CCOCC5)CSc5ccccc5)c(S(=O)(=O)C(F)(F)F)c4)cc3)CC2)C1,train,12
CC1(C)CCC2(C(=O)NCC(F)(F)F)CCC3(C)C(C(=O)CC4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1,train,10
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1,train,33
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(O)C(CO)(CO)C5CCC43C)C2C1,train,32
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,38
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(CO)(CO)C5CCC43C)C2C1,val,61
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,train,30
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(C=O)C5CCC43C)C2C1,train,21
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,71
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(COC7OCC(O)C(O)C7OC7OCC(O)C(O)C7O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,14
CC1(C)CCC2(C(=O)O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1,train,18
CC1(C)CCC2(C(=O)O)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(O)CCC43C)C2C1,train,1
CC1(C)CCC2(C(=O)O)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(OC(=O)c5ccc(O)cc5)C(OC(=O)c5ccc(O)cc5)CC43C)C2C1,train,3
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(=O)CC(O)C(C)(CO)C5CCC43C)C2C1,train,6
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1,train,55
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)OC6OC(COC(=O)CC(=O)O)C(O)C(O)C6O)C5CCC43C)C2C1,train,1
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1,train,74
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1O,train,20
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1,train,9
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1,train,49
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1O,train,57
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(CO)(CO)C5CCC43C)C2C1O,train,5
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1,val,1
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1,train,1
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1,train,1
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5C(O)CC43C)C2C1,train,9
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,test,68
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1,train,1
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,val,2
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,10
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1,train,38
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1,train,1
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC43C)C2C1,val,55
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,test,360
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5C(O)CC43C)C2C1,train,2
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1,train,32
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC(=O)c6ccccc6C(=O)O)C(C)(C)C5CCC43C)C2C1,train,9
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,15
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,12
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1,train,18
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC43C)C2C1,train,1
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,test,15
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OCC(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1,train,28
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OCC(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1O,train,5
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,1
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,test,9
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,13
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,14
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,37
CC1(C)CCC2(C(=O)O)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1,train,3
CC1(C)CCC2(C(=O)O)CCC3(CO)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1,train,82
CC1(C)CCC2(C(=O)O)CCC3=C(C(CCl)CC4C3(C)CCC3C4(C)CC(O)C(O)C3(C)C(=O)O)C2C1,train,75
CC1(C)CCC2(C(=O)O)CCC3=C(CCC4C3(C)CCC3C4(C)CC(O)C(O)C3(C)C(=O)O)C2C1,test,52
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(OC7OCC(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,14
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1,train,22
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1,train,2
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1O,train,21
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5C(O)CC43C)C2C1O,val,18
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1O,train,16
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C=O)C5CCC43C)C2C1O,test,5
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1,train,11
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1O,train,19
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1,train,8
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1O,train,30
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(CO)(CO)C5CCC43C)C2C1O,train,22
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,19
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C=O)C5CCC43C)C2C1,train,14
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,14
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1,train,2
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,3
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1,train,2
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC43C)C2C1,val,3
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(COC(=O)CC(=O)O)C(O)C(O)C6O)C(C)(C(=O)O)C5CCC43C)C2C1,train,3
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,20
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(OC(=O)CC(=O)O)C6O)C(C)(C)C5CCC43C)C2C1,train,2
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(OC(=O)CC(=O)O)C6O)C(C)(C=O)C5CCC43C)C2C1,train,2
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(OC(=O)CC(=O)O)C6O)C(C)(CO)C5CCC43C)C2C1,train,2
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1O,val,13
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1,test,50
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,val,94
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,19
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(CO)(CO)C5CCC43C)C2C1,train,7
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,202
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,24
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1,train,45
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(O)C6O)C(C)(C)C5CCC43C)C2C1,train,10
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)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,65
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,3
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1,train,9
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6CC6OC(CO)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,4
CC1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,2
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,train,17
CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1O,train,23
CC1(C)CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,69
CC1(C)CCC2(C(=O)OC3OCC(O)C(O)C3O)C=CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,1
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,17
CC1(C)CCC2(C(=O)n3ccnc3)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1,test,3
CC1(C)CCC2(C(=O)n3cnc(-c4ccccn4)c3)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1,train,5
CC1(C)CCC2(C(=O)n3cnc(-c4cccnc4)c3)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1,train,9
CC1(C)CCC2(C)C(CCC3(C)C2CCC2C4(C)CCC(=O)C(C)(C)C4CCC23C)C1O,train,1
CC1(C)CCC2(C)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(=O)CCC34C)C2C1,val,9
CC1(C)CCC2(C)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(O)CCC43C)C2C1,train,8
CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1,val,42
CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,val,1
CC1(C)CCC2(CO)C(=C3C=CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC2O)C1,train,37
CC1(C)CCC2(CO)C(=C3C=CC4C5(C)CCC(OC6OC(COC7OC(CO)C(O)C(O)C7O)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC4(C)C3(C)CC2O)C1,train,29
CC1(C)CCC2(CO)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,train,1
CC1(C)CCC2(NC(=O)C(C)(F)F)CCC3(C)C(C(=O)C=C4C5(C)C=C(C#N)C(=O)C(C)(C)C5CCC43C)C2C1,train,8
CC1(C)CCC23CCC4(C)C(CCC5C6(C)CCC(O)C(C)(C)C6CCC54C)C2C1OC3,train,2
CC1(C)CCC23CCC4(C)C5(C)CCC6C(C)(C)C(=O)CCC6(C)C5C5OC5C4(OC2=O)C3C1,train,27
CC1(C)CCC23COC4(CCC5C6(C)CCC(OC7OCC(OC8OC(CO)C(O)C(O)C8OC8OCC(O)C(O)C8O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CC2=O)C3C1,train,8
CC1(C)CCC2=C(O1)c1cccc(C(=O)O)c1C2=O,train,3
CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O,train,9
CC1(C)CCC2=C(O1)c1ccccc1C2=O,test,2
CC1(C)CCC2=C1CC(O)C1(F)C2CC=C2CC(=O)CCC21C,val,1
CC1(C)CCCC(C)(C)N1,test,15
CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4C(O)CC23C)O1,train,35
CC1(C)CCCC(C)(C2CCC3(C)C2C(O)CC2C4(C)CCC(O)C(C)(C)C4CCC23C)O1,train,30
CC1(C)CCCC2(C)C(=O)C3CCC2C31,train,1
CC1(C)CCCC2(C)C(C(=O)O)=CCC12,train,1
CC1(C)CCCC2(C)C(C=O)C3CCC2C31,train,2
CC1(C)CCCC2(C)C(CCC(=CCO)CO)C(CO)=CCC12,train,2
CC1(C)CCCC2(C)C(CO)C(CO)=CCC12,train,3
CC1(C)CCCC2(C)C(CO)C3CCC2C31,train,13
CC1(C)CCCC2(C)C1C(O)C=C(CO)C2(O)C(=O)O,train,5
CC1(C)CCCC2(C)C1C(O)C=C(CO)C2(O)CO,train,16
CC1(C)CCCC2(C)C1C(O)C=C1COC(=O)C12O,train,14
CC1(C)CCCC2(C)C1C(OC(=O)C=CC=CC(=O)O)C=C1COC(=O)C12O,test,6
CC1(C)CCCC2(C)C1C(OC(=O)C=CC=CC=O)C=C1COC(=O)C12O,train,3
CC1(C)CCCC2(C)C1CC=C1C(=O)OC(O)C12O,train,21
CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12,train,129
CC1(C)CCCC2(C)C3=C(C(=O)OC3O)C(O)CC12,train,19
CC1(C)CCCC2(C)C3C(O)CC2(C)C(O)C31,train,5
CC1(C)CCCC2(C)C=C(C(=O)O)C(O)CC12,test,22
CC1(C)CCCC2(C)OC(=O)C=C12,test,7
CC1(C)CCCC2(C)c3cc(O)c(O)cc3C(=O)CC12,train,11
CC1(C)CCCC2(CO)C1CCC13CC(CCC12)C(O)(COC(=O)C=Cc1ccc(O)c(O)c1)C3,train,2
CC1(C)CCCC2(COC(=O)C=Cc3ccc(O)c(O)c3)C1CCC13CC(CCC12)C(O)(CO)C3,train,2
CC1(C)CCCC2(OC(=O)c3ccccc32)O1,test,2
CC1(C)CCN(CCOc2ccc3[nH]ccc3c2)c2ccc(-c3cccnc3)cc21,train,5
CC1(C)CCS(=O)c2ccc(C#Cc3ncc(C(=O)O)cn3)cc21,train,12
CC1(C)CCc2c(O)c(OC3OC(CO)C(O)C(O)C3O)c3ccccc3c2O1,test,2
CC1(C)CCc2c([nH]c3ccccc3c2=O)O1,train,1
CC1(C)CCc2c(c(O)c3ccccc3c2OC2OC(CO)C(O)C(O)C2O)O1,train,1
CC1(C)CCc2c(c3ccccc3oc2=O)O1,train,1
CC1(C)CCc2cc(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc2O1,train,10
CC1(C)CCc2cc(CC(=O)NC(Cc3ccccc3)C(=O)O)ccc2O1,train,10
CC1(C)CCc2cc(CC(=O)NCCn3cccc3)ccc2O1,train,5
CC1(C)CCc2cc3c(cc2O1)oc(=O)c1c2ccc(O)cc2oc31,train,88
CC1(C)CCc2oc(=O)c3ccccc3c2O1,train,1
CC1(C)CN(C(=O)c2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)C1,train,7
CC1(C)CN(c2ccccc2)C(=O)C1OC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,train,5
CC1(C)CN2C(CSC(=NC3CCCCC3)NC3CCCCC3)=CSC2=N1,train,4
CC1(C)CN=C(NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc2ccc(C(F)(F)F)cc2)NC1,train,18
CC1(C)CNc2cc(NC(=O)c3cccnc3NCc3ccncc3)ccc21,train,15
CC1(C)COC(=O)C1=O,train,1
CC1(C)COC(=O)C1O,val,1
CC1(C)COC(=O)C1OC1OC(CO)C(O)C(O)C1O,val,38
CC1(C)COC(c2ccc(Br)cc2I)=N1,train,1
CC1(C)COC(c2ccc(F)cc2)=N1,train,1
CC1(C)COC(c2ccc(F)cc2C(O)c2ccccc2)=N1,val,1
CC1(C)COC(c2ccc(I)cc2I)=N1,val,1
CC1(C)COC(c2cccc(Br)c2)=N1,train,1
CC1(C)COC(c2cccc(C3=NC(C)(C)CO3)c2)=N1,train,1
CC1(C)COC(c2cccc(Cl)c2)=N1,val,1
CC1(C)COC(c2cccc(F)c2)=N1,train,1
CC1(C)COC(c2cccc(I)c2I)=N1,train,1
CC1(C)COC(c2cccc(I)c2Sc2ccccc2)=N1,val,1
CC1(C)COC(c2ccccc2Br)=N1,train,2
CC1(C)COC(c2ccccc2Cl)=N1,train,1
CC1(C)COC(c2ccccc2F)=N1,train,1
CC1(C)COC(c2ccccc2I)=N1,train,1
CC1(C)COC(c2cccnc2)=N1,train,1
CC1(C)CON(Cc2ccccc2Cl)C1=O,train,25
CC1(C)Cc2c(CN3CCC4(CC3)CCN(C(=O)c3ccc(N)cn3)CC4)cccc2O1,train,5
CC1(C)Cc2c(c(N3CCOCC3)nc3snc(Br)c23)CO1,train,1
CC1(C)Cc2c(ccc3ccccc23)C(=NNC(=O)c2ccc(Br)cc2)N1,train,6
CC1(C)Cc2c(sc(NC(=O)c3cc[nH]n3)c2C(N)=O)C(C)(C)O1,train,9
CC1(C)Cc2c(sc(NC(=S)NC(=O)c3ccccc3)c2C(=O)O)CO1,train,5
CC1(C)Cc2c(sc3[nH]c(=S)n(C4CCCCC4)c(=O)c23)CO1,train,5
CC1(C)Cc2cccc(N)c2O1,train,9
CC1(C)Cc2nc3[nH]c(=S)n(-c4ccccc4)c(=O)c3cc2CO1,train,10
CC1(C)Cn2c(nc(=O)c(Br)c2N)S1,train,6
CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,train,5
CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,train,17
CC1(C)NC(=O)NC1=O,train,11
CC1(C)NC(=O)c2ccccc2N1,train,6
CC1(C)NC2N(C1=O)c1ccccc1C2(O)CC(C(=O)O)n1cnc2ccccc2c1=O,train,22
CC1(C)Nc2cccc3c(N=Nc4ccc(N=Nc5ccccc5)c5ccccc45)ccc(c23)N1,train,1
CC1(C)Nc2ccccc2N(CCC(=O)N2CCOCC2)C1=O,test,5
CC1(C)Nc2nc(=O)[nH]c(=O)n2C1O,train,16
CC1(C)OB(O)c2cc(NC(=O)c3ccc(-n4cccn4)cc3Cl)ccc21,train,10
CC1(C)OB(O)c2cc(NC(=O)c3ccc(F)cc3C(F)(F)F)ccc21,train,10
CC1(C)OB(O)c2ccc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)cc21,train,2
CC1(C)OC(=O)C=CC2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,train,92
CC1(C)OC(=O)CC(O)C2(C)C1CC(=O)C1(C)C2C(O)CC2(C)C(c3ccoc3)OC(=O)C3OC321,train,16
CC1(C)OC(=O)CC2C(C(=O)O)NCC21,train,2
CC1(C)OC(=O)NC1=O,train,1
CC1(C)OC(=O)c2cccc(Sc3ccccc3)c2O1,train,2
CC1(C)OC(C(=O)NCc2ccccc2)C(C(=O)NCc2ccccc2)O1,train,14
CC1(C)OC(c2cccc(NC(=O)c3ccc4c(c3)OCO4)c2)OC1(C)C,val,8
CC1(C)OC1COc1c2ccoc2cc2oc(=O)ccc12,train,28
CC1(C)OC1COc1c2occc2cc2ccc(=O)oc12,train,89
CC1(C)OC2(C)CCC1CC2OC1OC(CO)C(O)C(O)C1O,val,14
CC1(C)OC23CC1CC(OC(=O)c1ccoc1)C2(C)C(OC(=O)c1ccoc1)CCC3(C)O,test,1
CC1(C)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)c2cc(CO)c(O)cc21,val,3
CC1(C)OC2=C(CC1O)C(=O)C(=O)c1ccccc12,train,5
CC1(C)OC2C(CO)OC(n3ccc(=O)[nH]c3=O)C2O1,train,7
CC1(C)OC2C(CO)OC(n3cnc4c(N)ncnc43)C2O1,train,2
CC1(C)OC2C(n3ccc4c(Cl)ncnc43)OC(CO)C2(C)O1,train,5
CC1(C)OC2CC(=O)OCC23C1C(=O)C(=O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321,val,36
CC1(C)OC2CC(=O)OCC23C1C(=O)C(O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321,train,55
CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C2=CC(=O)OC(c4ccoc4)C2(C)CCC13,test,5
CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321,train,75
CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,train,27
CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,val,6
CC1(C)OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,train,4
CC1(C)OC2CC3C4CC=C5CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,train,29
CC1(C)OC2CC3C4CC=C5CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,train,16
CC1(C)OC2CC3C4CC=C5CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1,train,11
CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,train,27
CC1(C)OC2OC(C(=O)NNC(=O)COc3ccc(Cl)cc3Cl)C3OC(C)(C)OC3C2O1,train,6
CC1(C)OC2OC(CO)C3OC(C)(C)OC3C2O1,train,1
CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1,train,16
CC1(C)OCC(NC(=O)Nc2ccc(Br)cc2Br)C(c2ccccc2)O1,train,5
CC1(C)OCC23C=CC(=O)C12C(=O)C(O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321,train,9
CC1(C)OCC2OC3(C(=O)O)OC(C)(C)OC3C2O1,train,23
CC1(C)Oc2c(c(O)c3cc(O)cc(O)c3c2O)C2=C1C(O)C(O)C(CO)=C2,train,2
CC1(C)Oc2c(c(O)c3cc(O)cc(O)c3c2O)C2=C1CC(O)C(CO)=C2,test,3
CC1(C)Oc2cc(N3CCN(C(=O)OCc4ccccc4)CC3)c([N+](=O)[O-])cc2-c2c1cnn2-c1ccc(C(=O)O)cc1,train,3
CC1(C)Oc2cc(NS(C)(=O)=O)ccc2N(c2ccc(F)cc2)C1=O,train,4
CC1(C)Oc2cc3oc(-c4cc(O)cc(O)c4)cc3cc2CC1O,train,1
CC1(C)Oc2cc3oc(=O)ccc3cc2CC1O,train,6
CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1O,train,7
CC1(C)Oc2ccc3ccc(=O)oc3c2C(O)C1O,val,8
CC1(C)Oc2ccc3ccc(=O)oc3c2C(O)C1OC1OC(CO)C(O)C(O)C1O,train,7
CC1(C)Oc2ccc3ccc(=O)oc3c2CC1=O,train,1
CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O,val,14
CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,train,10
CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C2CCC(CC(=O)O)CC2)cc1,train,8
CC1(C)SC2C(N)C(=O)N2C1C(=O)O,train,7
CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O,train,9
CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O,train,79
CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O,train,88
CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C,train,4
CC1(C)SC2C(NC(=O)C(NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2C1C(=O)O,train,10
CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC(=O)C3=O)c3ccccc3)C(=O)N2C1C(=O)O,train,1
CC1(C)SC2C(NC(=O)C(NC(=O)N3CCNC3=O)c3ccccc3)C(=O)N2C1C(=O)O,val,10
CC1(C)SC2C(NC(=O)C(c3ccccc3)S(=O)(=O)O)C(=O)N2C1C(=O)O,train,5
CC1(C)SC2C(NC(=O)COc3ccccc3)C(=O)N2C1C(=O)O,train,2
CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O,train,20
CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)Nc1nc[nH]n1,train,10
CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCO)cc2)C1C(O)=NO,train,10
CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3ccncc3)cc2)C1C(O)=NO,val,10
CC1(C)c2cc(Cl)ccc2N(CCc2nn[nH]n2)c2ccc(Cl)cc21,train,9
CC1(C)c2cc(OS(C)(=O)=O)ccc2OC1O,val,5
CC1(C)c2cc3cc(NC(=O)C4(c5ccc6c(c5)OC(F)(F)O6)CC4)c(F)cc3n2CC(CO)OC1O,val,1
CC1(C)c2cccc(C(O)=NO)c2CN1c1cnc(C(F)(F)F)cn1,val,8
CC1(C)c2ccccc2-c2c3c(cc4c2C1NCC4)OCO3,train,1
CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(Cl)cc3)n2CCN1C(=O)CN,train,18
CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN,train,10
CC1(C2(O)CCCCC2)NCCc2ccccc21,val,2
CC1(C2CC(=O)C3(C)C4=C(C(=O)CC23C)C2(C)CCC(O)C(C)(C)C2CC4O)CCC(=O)O1,test,27
CC1(C2CCC(=O)O2)CC(=O)c2c(O)cc(CO)cc2O1,train,31
CC1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O,train,3
CC1(C=O)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,val,12
CC1(C=O)CCCC2(C)C1CCC13CC(CO)C(CCC12)C3,train,9
CC1(CC2C=C(CO)C(=O)O2)OC1COc1ccc2ccc(=O)oc2c1,train,37
CC1(CCC(=O)O)C(=O)C=CC23CC4CC(OC4(C)C2O)C13,train,10
CC1(CCCNC(=O)NCCCCC(N)C(=O)O)N=N1,test,9
CC1(CCN2CCCCC2)C(=O)CCc2ccccc21,train,5
CC1(CCOC(=O)NCCCCC(N)C(=O)O)N=N1,train,5
CC1(CCOC2OC(CO)C(O)C(O)C2O)CCC23OC2(C1)C(O)CC1C(C)(C(=O)O)CCCC13C,train,10
CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21,train,1
CC1(CO)C(O)CCC2(C)C1CCC1CC3CC12CCC3(O)CO,train,20
CC1(CO)CC(O)C2(C(=O)O)CCC34CC3(C=CC3C5(C)C(O)C(O)C(O)C(C)(CO)C5CCC34C)C2C1,val,12
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,10
CC1(CO)CC2C(=O)C(O)C3(CO)CC3(C)C2C1,train,19
CC1(CO)CC2C(O)C3=C(CC(C)(O)C2C1)C(=O)OC3,train,21
CC1(CO)CC2C3=CCC4C5(C)CCC(O)C(C)(C)C5CCC4(C)C3(C)C3CC2(CC1O)C(=O)O3,train,1
CC1(CO)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,test,1
CC1(CO)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,7
CC1(CO)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,4
CC1(CO)CCC2=C1CCC1C2CC=C2CC(=O)C=CC21C,train,2
CC1(CO)CCC2=C1CCC1C2CCC2CC(=O)OCC21C,train,5
CC1(CO)CCCC2(C)C1C(OC(=O)c1ccccc1)CC1C(=O)OCC12O,train,9
CC1(CO)CCCC2(C)C3=C(CCC12)COC3,train,1
CC1(CO)CN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1(C)CO,test,1
CC1(CO)CN(c2ccccc2)NC1=O,train,3
CC1(CO)OC2=C(C(=O)c3cc(O)cc(O)c3C2=O)c2cc(CO)ccc21,train,3
CC1(COC(=O)C2CC2)C(OC(=O)C2CC2)CCC2(C)C1CC(O)C1(C)Oc3cc(-c4cccnc4)oc(=O)c3C(O)C21,test,8
CC1(COC(=O)c2ccccc2)CCC2(C)CCC3(C)C4=C(CCC3(C)C2C1)C1(C)CCC(OC(=O)c2ccccc2)C(C)(C)C1CC4O,train,13
CC1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1,train,10
CC1(COc2ccc3c(c2)ncn3-c2ccc3cccc(N4CCC(N)CC4)c3n2)COC1,train,5
CC1(Cl)CCC2(CC1Br)C(C)(C)C(Br)=CC1OC12C,train,1
CC1(Cn2ccnn2)C(C(=O)O)N2C(=O)CC2S1(=O)=O,train,5
CC1(F)C(O)C(CO)OC1n1ccc(=O)[nH]c1=O,train,15
CC1(F)C(O)C(CO)OC1n1ccc(N)nc1=O,train,11
CC1(N)CCN(c2cccnc2NC(=O)c2nc(-c3ncccc3C(F)(F)F)cnc2N)CC1,train,4
CC1(N)CCN(c2cnc(-c3cccc(Cl)c3Cl)c(N)n2)CC1,train,8
CC1(N)CCN(c2cnc3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1,train,9
CC1(NC(=O)COc2ccc3c(-c4ccccc4)cc(=O)oc3c2)CCS(=O)(=O)C1,train,17
CC1(NS(=O)(=O)c2ccc(Cl)cc2)CCS(=O)(=O)C1,train,5
CC1(O)C(=O)CC2CC1C2(C)C,train,7
CC1(O)C(O)C(CO)OC1n1ccc(N)nc1=O,val,7
CC1(O)C(O)C(CO)OC1n1ccc2c(N)ncnc21,val,12
CC1(O)C2=NCCc3cc4c(c(c32)-c2ccc(O)cc21)OCO4,train,1
CC1(O)C=CC=C(CO)C2CC(C)(C)C2(O)CC1,train,15
CC1(O)CC(=O)OC2Cc3c(O)cc(O)cc3OC21,val,2
CC1(O)CC(=O)c2c(cc(O)c3c2C(=O)c2cccc(O)c2C3=O)C1,train,26
CC1(O)CC(=O)c2c(ccc3c2C(=O)c2cccc(O)c2C3=O)C1,train,4
CC1(O)CC(CC2(C)OC2COc2ccc3ccc(=O)oc3c2)OC1=O,test,45
CC1(O)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,31
CC1(O)CC(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21,test,51
CC1(O)CC(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)C=Cc3ccc(O)cc3)C21,train,14
CC1(O)CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C21,train,96
CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)C1,train,6
CC1(O)CC2(O)C3C1(C)OC1(C)OC2(C)OC31O,train,1
CC1(O)CC2(O)C=CC3=C(C(=O)c4cccc(O)c4C3=O)C2(O)C(=O)C1O,train,2
CC1(O)CC2(OC3OC(CO)C(O)C(O)C3O)C(OC3OC(CO)C(O)C(O)C3S)=CC3=C(C(=O)c4cccc(O)c4C3=O)C2(O)C(=O)C1O,train,11
CC1(O)CC23CC(O)C4(O)C(C5OC5C4(C)C)C(C)(O)C2CCC1C3O,train,34
CC1(O)CC23CC(O)C4(O)C(CC(O)C4(C)C)C(C)(O)C2CCC1C3O,train,5
CC1(O)CC23CCC4C(C)(C)C(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C2CCC1C3,val,4
CC1(O)CC23CCC4C5(C)CCCC4(COC5=O)C2CCC1C3,train,22
CC1(O)CCC(C(C)(C)OC2OC(CO)C(O)C(O)C2O)CC1O,train,2
CC1(O)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21,val,21
CC1(O)CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3OC(=O)C=Cc3ccc(O)cc3)C21,train,12
CC1(O)CCC2C(C(=O)O)=COC(OC3OC(COC(=O)C=Cc4ccc(O)c(O)c4)C(O)C(O)C3O)C21,train,32
CC1(O)CCC2C(C(=O)O)=COC(OC3OC(COC(=O)c4ccc(O)cc4)C(O)C(O)C3O)C21,train,27
CC1(O)CCC2C(C)(C)C(O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1,train,10
CC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)Cn4cc(C#N)cn4)CCC32)C1,val,6
CC1(O)CCC2C(c3c(c4ccccc4[nH]c3=O)OC2(C)C)C1Cl,train,1
CC1(O)CCCC1n1c(=O)c(C(F)F)cc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21,train,31
CC1(O)CCCC2(C)C1CCC13CC(CO)C(CCC12)C3,val,6
CC1(O)CCN(c2nc(N3CC(O)C(O)C3)cc(C(F)(F)F)c2C#N)C1,train,6
CC1(O)CCOC(=O)C1,val,48
CC1(O)Cc2oc3cc(O)c(O)c(C(=O)O)c3c(=O)c2CO1,train,16
CC1(O)Cc2oc3cc(O)c(O)cc3c(=O)c2CO1,train,11
CC1(O)OC2(C)C3C4(C)OC2(C)OC4(C)OC31O,val,1
CC1(O)OCC2C3CC4c5[nH]c6ccccc6c5CC2[N+]4(C)CC31,test,1
CC1(OC(=O)C=Cc2ccc(O)cc2)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,test,33
CC1(OC(=O)C=Cc2ccccc2)CC(O)C2(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,108
CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O,train,1
CC1(c2cc(-c3cncnc3)c(F)cc2F)CCSC(=N)N1,train,6
CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)C=CSC(=N)N1,train,14
CC1(c2ccc(C(=O)O)cc2)CCC(C(C)(O)CO)O1,train,1
CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O,train,10
CC1(c2ccccc2)CC(Nc2ccc(I)cc2C(=O)O)C(=O)O1,train,4
CC1(c2ccccc2)NC(=O)NC1=O,train,7
CC1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1,train,20
CC1(c2ncncc2F)NC(=O)c2cc(-c3cn[nH]c3)ccc21,train,5
CC12C(=O)OC(=O)C1(C)C1CCC2O1,train,8
CC12C=C(CO)C(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(C)O,test,2
CC12C=CC(=O)C(Cl)=C1C(O)CC1C2CCC2(C)C1CCC2(C)O,train,1
CC12C=CC(=O)C(Cl)=C1CCC1C2CCC2(C)C1CCC2(C)O,train,2
CC12C=CC(=O)C=C1C(O)CC1C2CCC2(C)C1CCC2(C)O,train,2
CC12C=CC(=O)C=C1CCC1C2=CCC2(C)C(C(=O)CN3CCN(c4cc(N5CCCC5)nc(N5CCCC5)n4)CC3)CCC12,train,1
CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,val,95
CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CC1OC(C3CCCCC3)OC12C(=O)CO,train,11
CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,train,92
CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,train,13
CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O,train,9
CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(=O)CCC12,train,6
CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12,train,7
CC12C=CC(=O)C=C1CCC1C2CCC2(C)C(OC(=O)CCC3CCCC3)CCC12,train,5
CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O,train,6
CC12C=CC(=O)C=C1CCC1C3CC(O)C(O)(C(=O)CO)C3(C)CC(O)C12F,test,60
CC12C=CC(=O)CC1CCC1C2CCC2(C)C(O)CCC12,train,4
CC12C=CC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,train,2
CC12C=CC(=O)NC1CCC1C2CCC2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC12,train,14
CC12C=CC3(CCC4C(C)(CO)CCCC4(C)C3CC1)C2,train,14
CC12C=CC3=C(CC=C4CC(=O)CCC43)C1CCC2O,train,24
CC12C=Cc3occc3C1CCC13CC(=O)C(CCC12)C3,train,2
CC12C=Cc3occc3C1CCC13CC(CCC12)C(O)(CO)C3,val,23
CC12CC(=O)C3=C(CCCC3=O)N1CCc1ccccc12,train,1
CC12CC(=O)C3C(CC=C4CC(=O)CCC43C)C1CCC2=O,test,14
CC12CC(=O)c3occc3C1CCC13CC(CC(O)C12)C(O)(COC1OC(CO)C(O)C(O)C1O)C3,train,1
CC12CC(=O)c3occc3C1CCC13CC4CC(OC4(COC4OC(CO)C(O)C(O)C4O)C1)C32,val,1
CC12CC(C=O)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,train,1
CC12CC(O)C(O)C=C1c1cc(O)cc(O)c1C(=O)O2,train,6
CC12CC(O)C3C(CC=C4CC(=O)CCC43C)C1CCC2=O,train,22
CC12CC(O)C3CC1(OC1OC(CO)C(O)C(O)C1O)C3(COC(=O)c1ccccc1)C(=O)O2,train,41
CC12CC(OC1=O)C1(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C1C2,train,19
CC12CC(OC1=O)C1(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C1C2,train,22
CC12CC(c3ccccc3O1)C(C(N)=O)C(=O)N2CCNc1ncnc2[nH]cnc12,train,42
CC12CC(c3ccoc3)OC(=O)C1CCC1(C)C2C2C=CC1(O)C(=O)O2,train,95
CC12CC(c3ccoc3)OC(=O)C1CCC1(C)C2CCC(O)C1(C)O,train,63
CC12CC(c3ccoc3)OC13CC(OC3=O)C1C3CC(CC12)OC3=O,train,24
CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O,val,8
CC12CC3(O)OC(O1)C1(COC(=O)c4ccc(O)cc4)C3CC21OC1OC(CO)C(O)C(O)C1O,train,10
CC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(CO)C(O)C(O)C1O,train,57
CC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O,train,5
CC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(COC(=O)c2ccc(O)cc2)C(O)C(O)C1O,train,2
CC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(COC(=O)c2ccccc2)C(O)C(O)C1O,train,38
CC12CC3(S(=O)(=O)O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(CO)C(O)C(O)C1O,train,28
CC12CC34C=CC(=O)C(C)(CCC(=O)O)C3C(CC1C4)O2,train,2
CC12CC34CC(O)C5C(CO)(CO)CC(=O)CC5(C)C3CC1C2C4,train,7
CC12CC3CC(C)(C1)CC(N)(C3)C2,train,45
CC12CC=C3C4=C(CCC3C1CCC2(O)CC#N)CC(=O)CC4,train,15
CC12CC=C3C4=C(CCC3C1CCC21OCCO1)CC1(CC4)OCCO1,train,1
CC12CC=C3C4=C(CCC3C1CCC2=O)CC(=O)CC4,test,1
CC12CC=C3C4=C(CCC3C1CCC2=O)CC1(CC4)OCCO1,train,3
CC12CC=C3c4ccc(O)cc4CCC3C1CCC2(O)CC#N,train,26
CC12CCC(=O)C=C1C(O)CC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,train,31
CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1,test,11
CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1,train,33
CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C(O)CCC12,train,12
CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,train,161
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12,train,82
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,train,172
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NC(CS)C(=O)O,train,64
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,train,19
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC1CCCC1,train,10
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C=O)C(C(=O)CO)CCC12,train,33
CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12,train,6
CC12CCC(=O)C=C1CCC1C2CCC2(C)C(O)CCC12,train,100
CC12CCC(=O)C=C1CCC1C2CCC2(C)C(c3cccnc3)=CCC12,val,5
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O,val,35
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO,train,75
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC21OCOC12COCO2,train,2
CC12CCC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,train,1
CC12CCC(=O)N1C(C(=O)O)CS2,test,6
CC12CCC(C(=O)N(CNc3ccc4c(c3)oc3ccccc34)C1=O)C2(C)C,train,4
CC12CCC(C(=O)NCCCCCNC(=O)C34CCC(C)(C(=O)C3)C4(C)C)(CC1=O)C2(C)C,train,15
CC12CCC(C(=O)O)(OC1=O)C2(C)C,train,19
CC12CCC(C(OC(=O)C=Cc3ccc(O)cc3)C1)C2(C)C,train,3
CC12CCC(C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C1)C(C)(C)O2,train,11
CC12CCC(C1)C(C)(C)C2O,train,3
CC12CCC(CC1)C(C)(C)O2,train,3
CC12CCC(CC1=O)C2(C)C,train,12
CC12CCC(O)C=C1CCC1C2CCC2(C)C(O)CCC12,train,1
CC12CCC(O)CC1(O)CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O,val,43
CC12CCC(O)CC1(O)CCC1C2CCC2(C)C(c3ccc(=O)oc3)C(O)C3OC132,test,2
CC12CCC(O)CC1(O)CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O,train,19
CC12CCC(O)CC1=CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O,train,5
CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cccnc3)=CCC12,train,8
CC12CCC(O)CC1=CCC1C2CCC2(C)C(n3cnc4ccccc43)=CCC12,train,6
CC12CCC(O)CC1CCC1C2C(=O)C(O)C2(C)C(c3ccc(=O)oc3)CCC12O,train,33
CC12CCC(O)CC1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,train,10
CC12CCC(O)CC1CCC1C2C(O)CC2(C)C(c3ccc(=O)oc3)CCC12O,train,55
CC12CCC(O)CC1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,train,8
CC12CCC(O)CC1CCC1C2C(O)CC2(C)C1CCC2(O)C(O)CO,train,3
CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O,train,51
CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)C(O)CC12O,val,90
CC12CCC(O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O,train,24
CC12CCC(O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CC3OC312,train,116
CC12CCC(O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CCC12O,val,78
CC12CCC(O)CC1CCc1ccccc12,train,3
CC12CCC(OC3OC(CO)C(O)C(O)C3O)CC1(O)CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O,test,25
CC12CCC(OC3OC(CO)C(O)C(O)C3O)CC1=CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O,val,4
CC12CCC(OC3OC(CO)C(O)C(O)C3O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O,train,1
CC12CCC(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CC1=CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O,train,10
CC12CCC(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CC1CCC1C2CCC2(C)C(=C3COC(=O)C3)CCC12O,train,18
CC12CCC(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)CC1CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O,train,32
CC12CCC(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)CC1=CCC1C2CCC2(C)C(=C3COC(=O)C3)CCC12O,test,11
CC12CCC(OC3OC(CO)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)CC1CCC1C2CCC2(C)C(=C3COC(=O)C3)CCC12O,train,5
CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2=O,test,17
CC12CCC3C(=O)OC(c4ccoc4)CC3(C)C1CCC=C2C(=O)OC1OC(CO)C(O)C(O)C1O,train,11
CC12CCC3C(C(O)C=C4CC(O)CCC43C)C1CCC2=O,train,1
CC12CCC3C(C)(C)C(O)CCC3(C)C1Cc1c(oc(C(=O)O)cc1=O)O2,train,9
CC12CCC3C(C1)c1c(cc(O)c(C(=O)c4ccccc4)c1OC3(C)C)O2,train,21
CC12CCC3C(CC(=O)C4CC(=NOCCN)CCC43C)C1CCC2=O,train,3
CC12CCC3C(CC3(C)C)C(C)(CCC1=O)O2,train,15
CC12CCC3C(CC3(C)C)C3(C1)OC(=O)CC(C(=O)O)C3CC2,train,21
CC12CCC3C(CC=C4CC(=O)CCC43C)C1CCC2=O,train,21
CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O,val,30
CC12CCC3C(CC=C4CC(OS(=O)(=O)O)CCC43C)C1CCC2=O,train,12
CC12CCC3C(CCC4(O)CC(O)CCC34C=NCCCCN=CC34CCC(O)CC3(O)CCC3C4CCC4(C)C(C5=CC(=O)OC5)CCC34O)C1(O)CCC2C1=CC(=O)OC1,train,55
CC12CCC3C(CCC4(O)CC(O)CCC34C=O)C1(O)CCC2C1=CC(=O)OC1,val,23
CC12CCC3C(CCC4(O)CC(O)CCC34CO[N+](=O)[O-])C1(O)CCC2C1=CC(=O)OC1,train,18
CC12CCC3C(CCC4(O)CC(OC(=O)CCC(=O)O)CCC34COC(=O)CCC(=O)O)C1(O)CCC2C1=CC(=O)OC1,train,49
CC12CCC3C(CCC4(O)CC(OC5OC(CO)C(O)C(O)C5O)CCC34C=O)C1(O)CCC2c1ccc(=O)oc1,test,4
CC12CCC3C(CCC4(OC5OC(CO)C(O)C(O)C5O)C5OC5CCC34O)C1(O)CC(O)C2c1ccc(=O)oc1,train,10
CC12CCC3C(CCC45OC4C(=O)C(C#N)CC35C)C1CCC2O,train,29
CC12CCC3C(CCC4C(C)(C(=O)O)CCCC34C)(CC1=O)C2,train,81
CC12CCC3C(CCC4CC(=NO)CCC43C)C1CCC2O,val,2
CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2=O,train,11
CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O,train,18
CC12CCC3C(CCC4CC(O)C=CC43C)C1CCC2=O,train,1
CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O,train,48
CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2O,train,7
CC12CCC3C(CCC4CC(O)CCC43CO)C1(O)CCC2c1ccc(=O)oc1,train,7
CC12CCC3C(CCC4CC(OS(=O)(=O)O)CCC43C)C1CCC2=O,train,1
CC12CCC3C1=CC1C(=O)c4ccccc4C(=O)C1(O2)C3(C)C=O,train,1
CC12CCC3C1C(c1c(cc(O)c(C(=O)c4ccccc4)c1O)O2)C3(C)C,train,27
CC12CCC3C4=C(CCC3C1CCC2O)CC(=O)CC4,test,29
CC12CCC3C4CCC(O)CC4CCC3C1CCC2=O,train,1
CC12CCC3c4c(-n5cnc(=N)c6[nH]cnc65)cc(O)c(O)c4CCC3C1CCC2=O,train,8
CC12CCC3c4c(-n5cnc(=N)c6[nH]cnc65)cc(O)c(O)c4CCC3C1CCC2O,train,8
CC12CCC3c4c(-n5cnc6[nH]c(N)nc(=O)c65)cc(O)c(O)c4CCC3C1CCC2O,test,9
CC12CCC3c4cc(O)c(O)cc4C(n4cnc(=N)c5[nH]cnc54)CC3C1CCC2=O,val,6
CC12CCC3c4cc(O)c(O)cc4CCC3C1CCC2=O,train,22
CC12CCC3c4ccc(O)cc4CC(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3C1CCC2O,train,16
CC12CCC3c4ccc(O)cc4CCC3C1CC(=O)C2O,train,17
CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,train,73
CC12CCC3c4ccc(O)cc4CCC3C1CC(OC1OC(C(=O)O)C(O)C(O)C1O)C2O,val,4
CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O,train,65
CC12CCC3c4ccc(O)cc4CCC3C1CCC2O,train,45
CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2O,train,3
CC12CCC3c4ccc(OC5OC(C(=O)O)C(O)C(O)C5O)cc4CCC3C1CCC2=O,train,1
CC12CCC3c4ccc(OCc5ccccc5)cc4CCC3C1CC(O)C2O,train,12
CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2=O,train,23
CC12CCCC(O)(C1)C1CC(C)(C)C1CC2,train,13
CC12CCCC(O1)c1c(cc3c(c1O)C(=O)c1c(O)cc(O)cc1C3=O)O2,train,5
CC12CCCCC1C2C(=O)NN=Cc1cc2c(cc1Br)OCO2,train,5
CC12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34,train,11
CC12CCc3occc3C1CCC13CC(=O)C(CCC12)C3,train,2
CC12CCc3occc3C1CCC13CC(CCC12)C(O)(CO)C3,train,46
CC12CN3CC(C)(CN(C1)C3C1CCCC1)C2,train,15
CC12CN3CC(C)(CN(C1)C3c1ccc3c(c1)OCO3)C2,test,5
CC12CN3CC(C)(CN(C1)C3c1cccc3[nH]ccc13)C2=O,val,19
CC12CN3CCN(C1)CC(C)(C3)C2O,train,2
CC12COC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,train,2
CC12Cc3c(OC4OC(C(=O)O)C(O)C(O)C4O)n[nH]c3CC1CCC1C2CCC2(C)C1CCC2(C)O,test,3
CC12Cc3c([nH][nH]c3=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,val,1
CC12Cc3c[nH]nc3C(O)C1CCC1C2CCC2(C)C1CCC2(C)O,train,1
CC12Cc3c[nH]nc3CC1CCC1C2CCC2(C)C1CC(O)C2(C)O,test,1
CC12Cc3c[nH]nc3CC1CCC1C2CCC2(C)C1CCC2(C)O,train,3
CC12Cc3nonc3CC1CCC1C2CCC2(C)C1CC(O)C2(C)O,train,3
CC12NC(=O)C(CC13C(=O)Nc1ccccc13)n1c2nc2ccccc2c1=O,train,8
CC12NC(Cc3ccccc31)c1ccccc12,test,7
CC12OC(=O)C1(C(O)C1C=CCCC1)NC(=O)C2CCCl,val,1
CC12OC(=O)CC1C1Oc3cc(O)cc(O)c3CC1O2,train,1
CC12OC1C(O)c1c(cc(O)c3c1C(=O)c1cccc(O)c1-3)C2=O,train,4
CC12OC3C(OC(CO)C(O)C3O)OC13CC1C(=O)CC(O2)C13COC(=O)c1ccccc1,train,2
CC1=C(C#N)C(c2ccc(C#N)cc2S(C)(=O)=O)N(C)C(=O)N1c1cccc(C(F)(F)F)c1,test,14
CC1=C(C#N)C(c2ccc3[nH]nc(C)c3c2)C(C#N)=C(C)N1,train,11
CC1=C(C(=O)C=C2CCOC2=O)C2(C)CCC(O)C(C)(COC3OC(CO)C(O)C(O)C3O)C2CC1,train,4
CC1=C(C(=O)C=C2CCOC2=O)C2(C)CCC(OC3OC(CO)C(O)C(O)C3O)C(C)(CO)C2CC1,train,10
CC1=C(C(=O)Nc2cccc(C)n2)C(c2ccsc2)C2C(=O)CCCC2=N1,train,14
CC1=C(C(=O)Nc2ccccc2)CCCO1,train,4
CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,train,8
CC1=C(C(=O)Nc2ccccc2)SCCO1,test,17
CC1=C(C(=O)O)C(=CCOC2OC(CO)C(O)C(O)C2O)C(OC(=O)C=Cc2ccc(O)cc2)C1,train,34
CC1=C(C(=O)O)C(=CCOC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C(O)C1,test,10
CC1=C(C(=O)O)C(CCCCCCCCCCCCC(C)CO)OC1=O,train,4
CC1=C(C(=O)O)C(CCCCCCCCCCCCCC(C)O)OC1=O,val,1
CC1=C(C(=O)O)N2C(=O)C(N)C2SC1,train,47
CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1,train,4
CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,val,22
CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1,train,16
CC1=C(C(=O)OC(C)C)C(c2ccc(Br)s2)NC(=O)N1C,train,5
CC1=C(C(=O)OC(C)C)C(c2cccc(Br)c2)N2C(=O)C(C)SC2=N1,train,5
CC1=C(C(=O)OC2CCCCC2)C(c2ccc([N+](=O)[O-])cc2)C2C(=O)CC(C)(C)CC2=N1,train,10
CC1=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CC=C1,train,17
CC1=C(C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,train,29
CC1=C(C(=O)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CCC1,train,25
CC1=C(C(=O)OCC(C)C)C(c2ccc(Cl)cc2Cl)N2C(=O)CCSC2=N1,train,7
CC1=C(C(=O)OCc2ccccc2)C(c2coc3ccc(Cl)cc3c2=O)C2C(=O)CCCC2=N1,train,7
CC1=C(C(C)O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(C(C)O)=C3C,train,3
CC1=C(C)C(=O)OC(C(C)(O)C2CCC3C4C5OC5C5(O)C=CCC(=O)C5(C)C4CCC32C)C1,train,1
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,16
CC1=C(C)C(=O)OC(C(C)C2(O)CCC3C4C5OC5C5(O)C=CCC(=O)C5(C)C4CCC32C)C1,train,13
CC1=C(C)C(=O)OC(C(C)C2C(O)CC3C4C5OC5C5(O)CC(OC6OC(CO)C(O)C(O)C6O)CC(O)C5(C)C4CCC32C)C1,train,11
CC1=C(C)C(=O)OC(C(C)C2C(O)CC3C4C5OC5C5(O)CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CC(O)C5(C)C4CCC32C)C1,train,7
CC1=C(C)C(=O)OC(C(C)C2CCC3C4C5OC5C5(O)CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CC(O)C5(C)C4CCC23C)C1,train,12
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,train,34
CC1=C(C)C(=O)OC1=O,val,11
CC1=C(C)C(c2ccc(O)cc2)OC1c1ccc(O)cc1,train,1
CC1=C(C)C2=CC(=O)c3c(O)c4c(c(O)c3C2(C)CC1)OC(C)C4,train,1
CC1=C(C)C2=CC(=O)c3c(O)c4c(c(O)c3C2(C)CC1=O)OC(C)C4,train,1
CC1=C(C)CC(C(=O)NNC(=O)c2csc3c2CCC(C(C)(C)C)C3)C(C(=O)O)C1,train,9
CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(=O)C1,train,3
CC1=C(C=CC(C)OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)C(C)(C)CC(=O)C1,train,39
CC1=C(C=CC(C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CC(=O)C1,train,5
CC1=C(C=CC(CO)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(=O)C1,train,15
CC1=C(C=O)C(C)(C)CC=C1,train,4
CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1,train,20
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)c(CCC(=O)O)c3C,train,5
CC1=C(CCC(=O)O)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(CCC(=O)O)c5C)C(CCC(=O)O)=C4C)c(CCC(=O)O)c3C,train,3
CC1=C(CCC(=O)O)c2cc3nc(cc4[nH]c(cc4C)cc4[nH]c(cc1n2)cc4C)C(C)=C3CCC(=O)O,val,1
CC1=C(CCC(C)(O)C(O)CO)C2(C)CCCC(C)(C)C2C(=O)C1,test,7
CC1=C(CCC(C)CC(=O)O)C2(C)CCCC(C)(C)C2C(=O)C1,train,20
CC1=C(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC2CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C12,val,4
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)C(O)CC5(C)C4CCC3(C)C12,train,2
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,train,20
CC1=C(CCC(C)COC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)OC2CC3C4CC=C5CC(O)CC(OC6OC(CO)C(O)C(O)C6O)C5(C)C4CCC3(C)C12,train,1
CC1=C(CCC(C)O)C(C)(C)CC(O)C1,train,1
CC1=C(CCC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(=O)C1,train,11
CC1=C(CCC(C)OC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(O)C1,train,17
CC1=C(CCC(C)OC2OC(COC(=O)c3cc(O)c(O)c(O)c3)C(O)C(O)C2O)C(C)(C)CC(=O)C1,train,12
CC1=C(CCC(C)OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)C(C)(C)CC(=O)C1,train,20
CC1=C(CCC2=CCOC2=O)C2(C)CCC(O)C(C)(CO)C2CC1,test,24
CC1=C(CCCCC(=O)O)COC1=O,train,17
CC1=C(CCCCC(O)C(C)O)COC1=O,test,6
CC1=C(CCCCCCCCCCCCCCCO)C(C)(C)CCC1=O,train,6
CC1=C(CCO)SC2=Nc3nc(C)ncc3CN21,train,4
CC1=C(CO)C(=O)OC(C(C)C2CCC3C4C5OC5C5(O)C=CCC(=O)C5(C)C4CCC23C)C1,val,1
CC1=C(CO)C(=O)OC(C(C)C2CCC3C4CC5OC56C(O)C=CC(=O)C6(C)C4CCC23C)C1,train,18
CC1=C(CO)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,train,2
CC1=C(CO)C2(C)CC(O)CC(C)(C)C2C(=O)C1,train,5
CC1=C(CO)C2(C)CCCC(C)(C)C2C(=O)C1,train,1
CC1=C(CO)C2(C)CCCC(C)(C)C2C(O)C1O,train,2
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,test,25
CC1=C(COC2OC(CO)C(O)C(O)C2O)C(C(CO)C(=O)O)CC1,train,11
CC1=C(COC2OC(CO)C(O)C(O)C2O)C(C)(C)CC(=O)C1,train,7
CC1=C(Cn2c3cccc(=O)c-3nc3ccccc32)CCC(C)(C)C1,val,1
CC1=C(OC(C)C)C2(OC(C)C(c3ccccc3)(c3ccccc3)O2)C1=O,train,5
CC1=C(OC2OC(CO)C(O)C(O)C2O)C2CC(C)(CO)C(=O)C2C(C)(O)C12CC2,test,5
CC1=C(OS(=O)(=O)O)C(=O)OC1C,train,2
CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CCCCC3)cc2)Oc2cc(O)ccc21,train,5
CC1=C(c2cccc(O)c2)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21,train,11
CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2cc(Cl)cc(Cl)c2)CO1,train,6
CC1=C(c2ccccc2)S(=O)(=O)N=C1N1CCCN(C(=O)NC2CCCCC2)CC1,train,12
CC1=C(c2cnc(NC(=O)c3c(F)cccc3F)cn2)CN(c2ncc(C)s2)CC1,train,7
CC1=C2C(=O)C(O)(C(C)C(=O)O)CCC2(C)C=CC1=O,val,1
CC1=C2C(=O)C3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C,train,51
CC1=C2C(=O)C3C(CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC43C)C2CCC12OC1CC(C)CNC1C2C,val,65
CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(C)C2C(O)C1,test,10
CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(C)C2C(OC(=O)Cc2ccc(O)cc2)C1,train,10
CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(C)C2CC1,train,1
CC1=C2C(=O)C=C(CO)C2C2OC(=O)C(CS(=O)(=O)O)C2C(OC(=O)Cc2ccc(O)cc2)C1,train,7
CC1=C2C(=O)C=C(COC3OC(CO)C(O)C(O)C3O)C2C2OC(=O)C(C)C2C(O)C1,train,9
CC1=C2C(=O)C=C(COC3OC(CO)C(O)C(O)C3O)C2C2OC(=O)C(C)C2CC1,train,11
CC1=C2C(=O)CC(C)=C2C2OC(=O)C(C)C2C(O)C1,train,14
CC1=C2C(=O)CC(C)=C2C2OC(=O)C(C)C2CC1,val,10
CC1=C2C(=O)OC(c3ccoc3)C2(C)CCC1,train,13
CC1=C2C(O)C(=O)OC(c3ccoc3)C2(C)CCC1O,train,4
CC1=C2C(O)C(=O)OC3CC4C(C)(C)C(=O)C=CC4(C)C(CC1)C23C,train,1
CC1=C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC2(OC2OC(C)C(O)C(O)C2O)C(=O)C1,train,26
CC1=C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC2(OC2OC(C)C(O)C(O)C2OC(=O)C=Cc2ccccc2)C(=O)C1,train,13
CC1=C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC2(OC2OC(C)C(O)C(OC(=O)C=Cc3ccccc3)C2O)C(=O)C1,test,17
CC1=C2C3OC(=O)C(C)(O)C3CCC2(C)C=CC1=O,train,1
CC1=C2C3OC(=O)C(C)(O)C3CCC2(C)CCC1=O,train,1
CC1=C2C3OC(=O)C(C)C3(O)CCC2(C)CCC1,train,1
CC1=C2C3OC(=O)C(C)C3(O)CCC2(C)CCC1=O,train,13
CC1=C2C3OC(=O)C(C)C3(O)CCC2(C)CCC1O,val,4
CC1=C2C3OC(=O)C(C)C3C(O)CC2(C)C=CC1=O,train,6
CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O,val,47
CC1=C2C3OC(=O)C(C)C3CCC2(C)CCC1=O,train,1
CC1=C2C3OC34CCC3C(C)(C)CCCC3(C)C4C3OC23OC1=O,train,56
CC1=C2C=C(CO)C(CO)CCC2(C)CCC1=O,train,15
CC1=C2CC(=O)C(C)C2CC(O)(C(C)(C)O)C(OC2OC(CO)C(O)C(O)C2O)C1,train,11
CC1=C2CC(=O)C=CC2(C)C2C(O)CC3(C)C(CCC3(O)C(=O)CO)C2C1,train,73
CC1=C2CC(=O)C=CC2(C)C2C(O)CC3(C)C(CCC3(O)C(=O)COC(=O)CCC(=O)O)C2C1,val,24
CC1=C2CC(C(=O)C1)C2(C)C,train,1
CC1=C2CC(C)(C)CC2C(O)C2=C(C1)C(=O)OC2O,train,10
CC1=C2CC23C(C)(C)CCCC3(C)C(=O)C1,val,1
CC1=C2CC3(C)C(C)CCCC3C(O)C2(O)OC1=O,train,18
CC1=C2CC3(C)C(C)CCCC3CC2(O)OC1=O,train,14
CC1=C2CC3C(=O)CC4C(C)(C)CCCC4(C)C3CC2OC1=O,val,1
CC1=C2CC3C(CC(=O)C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C,train,5
CC1=C2CC3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C,val,230
CC1=C2CC3C(CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC43C)C2CCC12OC1CC(C)CNC1C2C,train,2
CC1=C2CC3C(CCC3(C)O)C(C)(O)CC2OC1=O,train,6
CC1=C2CC3OC(=O)C(O)C4(O)C(C)C(O)C(O)C(C2(C)C(O)C(O)C1)C34C,train,16
CC1=C2CC3OC3(C)CCC3OC3(C)CC2(O)OC1=O,train,6
CC1=C2CC3OC3(C)CCC3OC3(C)CC2OC1=O,val,8
CC1=C2CCC(C)C3(COC(c4ccoc4)C3=O)C2CC(=O)C1,train,16
CC1=C2Oc3cc(O)cc(O)c3CC2C(=O)C1,test,1
CC1=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=CC1=N,val,5
CC1=CC(=O)C(=O)C(C)CC(CO)C(C)CC2C=C(C)C2CC1,train,2
CC1=CC(=O)C2C(C)(C)C(O)CCC2(C)C1(O)CO,train,7
CC1=CC(=O)C2C(C)(C)CC(O)CC2(C)C1(O)CO,train,21
CC1=CC(=O)C2C(C)(C)CCCC2(C)C1(O)CCc1ccoc1,train,12
CC1=CC(=O)C2C(C)(C)CCCC2(C)C1(O)CO,train,8
CC1=CC(=O)C2C(C)(C)CCCC2(C)C12CCC1(COC(=O)C1)O2,val,16
CC1=CC(=O)C2C(C1)C(O)C(O)C1(O)C(O)c3c(O)cccc3C(=O)C21,test,16
CC1=CC(=O)C2C(C1)C1OC1C1(O)C(O)c3c(O)cccc3C(=O)C21,train,31
CC1=CC(=O)C2C(C1)CC(O)C1(O)C(O)c3c(O)cccc3C(=O)C21,train,22
CC1=CC(=O)C2C(CCC3(O)C(O)c4c(O)cccc4C(=O)C23)C1,train,20
CC1=CC(=O)CC(C)(C)C1,train,23
CC1=CC(=O)CC(C)(C)C1(O)C=CC(=O)COC1OC(CO)C(O)C(O)C1O,train,1
CC1=CC(=O)CC(C)(C)C1(O)C=CC(C)O,train,1
CC1=CC(=O)CC(C)(C)C1(O)C=CC(C)OC1OC(CO)C(O)C(O)C1O,train,21
CC1=CC(=O)CC(C)(C)C1(O)CCC(C)O,train,4
CC1=CC(=O)CC(C)(C)C1(O)CCC(C)OC1OC(CO)C(O)C(O)C1O,train,14
CC1=CC(=O)CC(C)(CO)C1(O)C=CC(C)OC1OC(CO)C(O)C(O)C1O,train,16
CC1=CC(=O)CC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O,train,34
CC1=CC(=O)CC2C1(O)CCC(C)C21CC(c2ccoc2)OC1=O,train,36
CC1=CC(=O)CC2CCC3C4CCC(O)C4(C)CCC3C12C,train,1
CC1=CC(=O)N(O)CCCC(N)C(=O)OCCC(C)=CC(=O)N(O)CCCC(N)C(=O)OCCC(C)=CC(=O)N(O)CCCC(N)C(=O)OCC1,train,1
CC1=CC(=O)NS(=O)(=O)O1,train,38
CC1=CC(=O)OC(C)(CC(C)(O)C(=O)O)C1,train,3
CC1=CC(=O)OC1(O)C1(C)CCC2C(C)C(=O)OC21,train,1
CC1=CC(=O)OC1C1(C)CC2OC(=O)CC3C(C)C(=O)C(=O)C1C23CO,train,1
CC1=CC(=O)OC2Cc3c(O)cc(O)cc3OC12,train,1
CC1=CC(=O)OCC1OC1OC(COC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O,train,1
CC1=CC(=O)OCC23CCC(C)=CC2OC2CC(OC(=O)C=CC=CC(=O)OCC1)C3(C)C21CO1,train,10
CC1=CC(=O)OCC23CCC(C)=CC2OC2CC(OC(=O)C=CC=CC(C(C)O)OCC1)C3(C)C21CO1,train,9
CC1=CC(=O)c2c(C)coc2CC(C)=CCC1,train,2
CC1=CC(=O)c2c(O)cccc2C1=O,train,9
CC1=CC(=O)c2ccccc2C1=O,train,1
CC1=CC(C)(C)Nc2ccc(O)cc21,train,1
CC1=CC(C)(C)Nc2ccc(OC(=O)c3cccc(C)c3)cc21,train,5
CC1=CC(C)(C)Nc2ccccc21,val,15
CC1=CC(C)C(=O)C(=O)CCC(=O)C23C(=O)NC(Cc4c[nH]c5ccccc45)C2C(C)C2(C)OC2C3C=CC1,train,42
CC1=CC(C)C(O)CC=CCCC=CC(=O)OC1C(C)C(=O)C=CCC1CC(=O)NC(=O)C1,train,1
CC1=CC(C)CC(C)C(Cc2cnco2)OC(=O)C(C)=CC(C)CC(C)C(Cc2cnco2)OC1=O,train,19
CC1=CC(C)CC2(C)CCC(O2)C23CCC(C)(CC(O2)C2OC(C)(CC2=O)C(O)C2CCC4(CCCC(O4)C(C)C(=O)OC4CC(C5(O)OCCC(C)C5O)OC4C=C1)O2)O3,train,1
CC1=CC(C)CCC2OC(C3=C4CC(O)(OC4=C(C)C(=O)C3=O)C(C)CC(C)C1)C(C)C(O)C2C,train,1
CC1=CC(C2=C(C)C3C=C(C)C(O)CCC4CC(C)C(O4)C(C)=CCCC4=NCCCC43CC2)OC1=O,val,2
CC1=CC(C2OC34CCC5(O)CC67OC(=O)CC6OC(C)(C)C7CCC5C3(C)C(O)CC4C2C)OC1=O,train,1
CC1=CC(C2OC3CCCN4C(C5CC(C)C(=O)O5)CCC4C3C2C)OC1=O,train,3
CC1=CC(CC2(C)OC2COc2c3occc3cc3ccc(=O)oc23)OC1=O,train,35
CC1=CC(O)C(C(C)C)C(OC(=O)c2ccc(O)cc2)CC(C)=CCC1,train,134
CC1=CC(O)C2C(C)(C)CCCC2(C)C1(O)CO,train,2
CC1=CC(O)CC(=O)Cc2nc(co2)C(=O)N2CCC=C2C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1,train,11
CC1=CC(O)CC(O)Cc2nc(co2)C(=O)NC(C)C(=O)OC(C(C)C)C(C)C=CC(=O)NCC=C1,train,2
CC1=CC(OC=C2C(=O)OC3C4=C(CCCC4(C)C)CC23)OC1=O,train,2
CC1=CC(c2c(O)cc(C=Cc3ccc(O)cc3O)cc2O)C(C(=O)c2ccc(O)cc2O)C(c2ccc(O)cc2O)C1,train,1
CC1=CC(c2c(O)ccc(C3CC(=O)c4c(O)cc(O)cc4O3)c2O)C(C(=O)c2ccc(O)cc2O)C(c2ccc(O)cc2O)C1,train,1
CC1=CC2(C)C(C=CC(C)C(O)C(O)C(O)CC(O)C=CC=C1)C=CC1C(=O)N3C(C)CC(O)C3C12,val,1
CC1=CC2(O)OC3(CC2=C(C)C)C(C)CCC13,train,11
CC1=CC2(OC3OC(CO)C(O)C(O)C3O)CC(C)C(=O)C2C(C)(O)C12CC2,train,8
CC1=CC2(OC3OC(CO)C(O)C(O)C3O)CC(CO)C(=O)C2C(C)(O)C12CC2,test,5
CC1=CC23C(=O)C(=CC(C)C(O)C2(O)C1O)C1C(CC3C)C1(C)C,test,9
CC1=CC23C(=O)C(=CC(CO)C(O)C2(O)C1O)C1C(CC3C)C1(C)C,train,63
CC1=CC23C(=O)C(=CC4COC(C)(C)OC4C2(O)C1O)C1C(CC3C)C1(C)C,train,11
CC1=CC23C(=O)C(=CC4COC(C)(C)OC4C24OC(C)(C)OC14)C1C(CC3C)C1(C)C,test,11
CC1=CC23C(COC(=O)C2(O)CO)C(C(=O)O)=CC3C1C,train,8
CC1=CC23C(COC(=O)C24CO4)C(C(=O)O)=CC3C1C,train,2
CC1=CC23OC4C(O)CC(C)(C4(CO)O2)C3(C)CC1,train,4
CC1=CC2=C(C)C(=O)C(C)(O)C(O)C2=CO1,train,26
CC1=CC2=C(C)C(=O)C(C)(O)C(O)C2CO1,train,1
CC1=CC2=C(C=O)C(=O)C(C)(O)C(O)C2=CO1,train,14
CC1=CC2=CC(C)CCC(=O)C(=O)CCC(=O)C23C(=O)NC(CC(C)C)C3C1C,train,2
CC1=CC2C(C(C)C)CCC(C)(O)C2CC1,train,3
CC1=CC2C(CC1=O)C(C)=CCC2C(C)C,val,4
CC1=CC2C(CC1=O)C(C)CC(O)C2C(C)C,train,13
CC1=CC2C(CC1OC1OC(CO)C(O)C(O)C1O)C(C)CC(=O)C2C(C)C,train,3
CC1=CC2C(CC=C(CO)C(O)C3C(O)C(C)CC3(O)C1=O)C2(C)C,train,15
CC1=CC2C(O)(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C32O)C1=O,train,5
CC1=CC2C(O)(CC(CO)C3(O)OOC(C)(C)C4C(=O)C(O)C(C)C2(O)C43)C1=O,val,12
CC1=CC2C(O)CCC(C)(C(=O)c3c(O)c[nH]c3O)C2CC1CCC(C)C(O)C(C)=CCC(O)C=CC(C)C(O)C=CCC(O)C=CCC(O)CC1CCCN1C(=N)N,val,1
CC1=CC2C3C(CC(=O)C24C(=O)NC(CC(C)C)C4C1C)C1CCCC3(C)O1,train,1
CC1=CC2C3C(CC(=O)C24C(=O)NC(CC(C)C)C4C1C)C1OC3(C)CCC1O,val,7
CC1=CC2C3C4OC(C)(CCC4O)C3CC(=O)C23C(=O)NC(CC(C)C)C3C1C,train,4
CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C2OC2C(O)C(O)CC1,train,7
CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C=CC(O)C(O)CC1,train,6
CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)CC(=O)C(O)C(O)CC1,train,1
CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)CC(O)C(O)C(O)CC1,train,24
CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)CCC2OC(C)(C)OC2CC1,test,6
CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CC(O)C(O)CC1,val,15
CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CC(O)CCC1,train,1
CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)C=CCC(O)CC1,train,25
CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)CC2OC(C)(C)OC2C(O)CC1,train,6
CC1=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23OC(=O)CCC(=O)C(O)CC1,train,15
CC1=CC2OC(=O)C(C)C2CCC(C(=O)O)=CCC1,train,6
CC1=CC2OC(=O)C3(C)C2C(CC2(C)OC1=CC2=O)OC3(O)C(C)C,train,1
CC1=CC2OC3C(O)C(O)C(C)(C2(CO)CC1O)C31CO1,train,13
CC1=CC2OC3CC(O)C(C)(C2(CO)CC1)C31CO1,train,9
CC1=CC2OC3CC(OC(=O)C=CC=CC(O)C(C)O)C(C)(C2(CO)CC1)C31CO1,train,9
CC1=CC2OC3CC4OC(=O)C=CC=CC(=O)OCCC(C)C(O)C(=O)OCC2(CC1)C4(C)C31CO1,train,6
CC1=CC2OC3CC4OC(=O)C=CC=CC(C(C)O)OCCC(C)C(O)C(=O)OCC2(CC1)C4(C)C31CO1,test,8
CC1=CC2OC3CC4OC(=O)C=CC=CC5(C(C)O)OCCC(=CC(=O)OCC2(CC1)C4(C)C31CO1)C5O,train,9
CC1=CC2OC3CC4OC(=O)C=CC=CC5(C(C)O)OCCC6(OC6C(=O)OCC2(CC1)C4(C)C31CO1)C5O,train,8
CC1=CCC(=O)C(C)=CC2C(CCC(C)=CCC1)C2(C)C,train,1
CC1=CCC(=O)C=CC=Cc2csc(n2)C(C)NC(=O)CC(S)(C(C)C(=O)O)CC1,train,1
CC1=CCC(=O)CCCC=CC2(O)C=CC(C(N)=O)C(C=CC=CC=CC=CC=CCC(C)OC1=O)O2,train,1
CC1=CCC(C(=O)O)C(C(=O)Nc2ccc(-c3cn4cccc(C)c4n3)cc2)C1,train,11
CC1=CCC(C(C)(C)O)CC1,test,1
CC1=CCC(C(C)(C)OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)CC1,train,7
CC1=CCC(C(C)=Cc2csc(C)n2)OC(=O)CC(O)C(C)(C)C(=O)C(C)C(O)C(C)CCC1,train,12
CC1=CCC(C(C)C)=CC1,train,2
CC1=CCC(C)(C)C2CCC(C)(O2)C(O)C2(O)OC(CC(C)C2OC(=O)c2cccnc2)C1=O,test,1
CC1=CCC(C)(C)C=CC(=O)C(C)=CC(O)C1,train,1
CC1=CCC(C)(C)C=CC(=O)C(C)=CCC1,test,3
CC1=CCC(O)(C(C)C)CC1,train,4
CC1=CCC(O)C2(C)CCC3C(C)C(=O)OC3C12O,train,1
CC1=CCC(O)C=CC(C)C(O)C(C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(Cl)C(=NC(=O)C(C)=CC=CC=CC(C)C(O)CC1=O)C3=O,val,3
CC1=CCC(O)C=CC(C)C(O)C(C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(Cl)C(=NC(=O)C=CC=CC=CC(C)C(O)CC1=O)C3=O,train,4
CC1=CCC(O)C=CC(C)C(O)C(C)C=C(C)C(=O)c2c(O)c(C)cc3c2C(=O)CC(=NC(=O)C(C)=CC=CC=CC(C)C(O)CC1=O)C3=O,val,13
CC1=CCC(O)C=CC(C)C(O)C(C)CC(C)C(=O)c2c(O)c(C)cc3c2C(=O)C(=O)C(=NC(=O)C=CC=CC=CC(C)C(O)CC1=O)C3=O,train,3
CC1=CCC(OC(=O)c2ccc(O)cc2)C(C)=CC(O)C(C)(C)CCC1,train,4
CC1=CCC(OC2OC(CO)C(O)C(O)C2O)C(C)=CC2OC(=O)C(C)C2CC1,val,5
CC1=CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C,train,25
CC1=CCC2(C)C(=O)C(=O)C(=C(C)CO)C2CCC(C)C(O)CCC(C)=CCC1,test,15
CC1=CCC2(C)CCC(O)(C(C)C)C2C(O)C1,test,13
CC1=CCC2(C)CCC(O)(C(C)C)C2C(OC(=O)c2ccc(O)cc2)C1,train,18
CC1=CCC2(CO)COC(c3ccccc3O)C1C2,train,1
CC1=CCC2C(C(C)C)=CC(=O)OC2(C)CCC(C)=C2OC(=O)C3C2C1OC3(C)O,train,1
CC1=CCC2C(C)(C)C(O)CCC2(C)C1COc1ccc2ccc(=O)oc2c1,train,7
CC1=CCC2C(C)(C)CCCC2(C)C12CCC(C)(CC(=O)O)O2,train,28
CC1=CCC2C(C)(C)CCCC2(C)C1CC12OC1C(O)C(CO)=CC2O,train,5
CC1=CCC2C(C)(CO)CCCC2(CO)C1CO,train,6
CC1=CCC2CC(CC3(CCC(C)C(C(C)C)O3)O2)OC(=O)C2C=C(C)C(O)C3OCC(=CC=CC(C)C1)C23O,train,1
CC1=CCC2CC1C2(C)C,train,2
CC1=CCC=C(C)CCC=C(C)CCC(C(C)C)C=C1,test,1
CC1=CCCC(C)=CCC(C)(C)C=CC1,train,9
CC1=CCCC(C)C(=O)C=C2C(C)C(=O)OC2(O)C1,train,26
CC1=CCCC(C)C(=O)C=C2C(C1)OC(=O)C2C,train,1
CC1=CCCC(C)CCOC2OC(COC3OCC(O)(COC1=O)C3O)C(O)C(O)C2O,train,41
CC1=CCCC(C)CCOC2OC(COC3OCC(O)C(O)C3OC1=O)C(O)C(O)C2O,val,28
CC1=CCCC2(C)OC2C(=O)c2c(C)coc2C1,train,8
CC1=CCCC2(C)OC2C(O)C(C(C)C)C(OC(=O)C=Cc2ccccc2)C1,val,2
CC1=CCCC2(C)OC2C2OC(=O)C(CN(C)C)C2CC1,train,5
CC1=CCCC2(C)OC2CC(C)(C)C=CC1=O,train,1
CC1=CCCC2(C)OC2CCC(C)=CC2OC(=O)C(C)=C2CC1,test,3
CC1=CCCC23OC2C(OC3=O)c2c(C)coc2C1,train,56
CC1=CCCC2=CC(OC2=O)C(C)(C)C=CC1=O,train,28
CC1=CCCC2=CC(OC2=O)c2c(C)coc2C1,train,74
CC1=CCCC2C1(C)CCC(C(=O)O)C2(C)CCc1ccoc1,train,1
CC1=CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(=O)C=C(NCC(C)C)C1=O,train,1
CC1=CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(=O)C=C(NCCCCN=C(N)N)C1=O,train,1
CC1=CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(=O)C=C(NCCS(=O)(=O)O)C1=O,train,1
CC1=CCCC2C1(C)CCC(C)C2(C)CC1=C(O)C(=O)C=C(NCCc2c[nH]cn2)C1=O,train,1
CC1=CCCC2C1(C)CCC(C)C2(C)Cc1c(O)c(O)cc(N=C(C(=O)O)C(C)C)c1O,train,1
CC1=CCCC2C1(C)CCC(C)C2(C)Cc1c(O)c(O)cc(N=CC(=O)O)c1O,train,1
CC1=CCCC2C1(C)CCC(C)C2(C)Cc1c(O)c(O)cc(NC(C=O)C(=O)O)c1O,train,1
CC1=CCCC2C1(C)CCC(C)C2(CCc1ccoc1)C(=O)O,train,14
CC1=CCc2c(cc3oc(C)cc(=O)c3c2O)OC1,train,3
CC1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)CC(OC(=O)C=Cc3ccc(O)cc3)C12,train,21
CC1=CP(=O)(c2ccccc2)CC1,train,3
CC1=NC(=N)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C,train,8
CC1=NC(=O)C2(OC2C(=O)CC(C)C)C(=O)C1,train,1
CC1=NC(=O)CC(c2ccc(C(F)(F)F)cc2)C1C(=O)Nc1cc2c[nH]nc2cc1F,train,11
CC1=NC(=O)NC(c2ccc(F)c(C(=O)NCc3ccccn3)c2)C1C(=O)Nc1ccc2[nH]ncc2c1,test,13
CC1=NC(=O)NC(c2ccc(F)cc2)C1C(=O)Nc1ccc2[nH]ncc2c1,train,10
CC1=NC(=O)NC(c2cccc3ccccc23)C1C(=O)OC1CCCCCC1,train,5
CC1=NC(=S)NC(c2ccc(C)o2)C1C(=O)Nc1ccccc1,val,8
CC1=NC(C(=O)O)C(O)CN1,train,1
CC1=NC(C(=O)O)CCCN1,train,1
CC1=NC(C(=O)O)CCN1,train,15
CC1=NC(C)=C(P2(=O)OCC(C)(C)CO2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OCCN(Cc1ccccc1)c1ccccc1,train,10
CC1=NC(c2ccnc(Cl)c2)=NC(c2ccc(Cl)cc2F)C1C(=O)Nc1cc2c[nH]nc2cc1F,train,9
CC1=NCCN1S(=O)(=O)c1cc(C)c(Cl)cc1Cl,train,5
CC1=NCCc2c1[nH]c1cc(O)ccc21,val,30
CC1=NN(C(=O)c2c(Cl)c(C)nn2C)C(O)(C(F)(F)F)C1,val,10
CC1=NN(C(=O)c2ccc(COc3ccc4c(c3)CCC4)o2)C(O)(C(F)(F)F)C1,train,5
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1=Cc1ccc(-c2cc(C)c(C)cc2[N+](=O)[O-])o1,train,5
CC1=NN=C(c2cc3c(F)cccc3s2)c2cc3oc(=O)[nH]c3cc2C1,train,12
CC1=NNC(=O)C(CC(=O)Nc2ccc(I)cc2)C1,train,9
CC1=NNC(=O)N(N=Cc2cccnc2)C1,train,13
CC1=NS(=O)(=O)c2cc(Cl)ccc2N1,train,15
CC1=N[NH+]=C2Nc3c(c(=O)n(Cc4cc(C)ccc4C)c(=O)n3C)N2C1C,train,5
CC1=Nc2ccc(Cl)cc2C(O)(c2ccc(C)cc2)N1CCN1CCCCC1,train,3
CC1=Nc2ccc(Cl)cc2C(c2ccccc2)N1CCNC(=O)CN(C)C,train,2
CC1=Nc2ccc3ccccc3c2C1(C)C,train,6
CC1=Nc2nc(CCCO)nn2C(c2ccc3c(c2)OCO3)C1C(N)=O,train,10
CC1=Nc2nc(SCc3ccccc3Cl)nn2C(c2cccnc2)C1C(=O)Nc1cccnc1,train,13
CC1=Nc2nnnn2C(c2ccccc2OCc2ccccc2)C1C(=O)Nc1ccccc1C,train,11
CC1=Nc2nnnn2C(c2cccnc2)C1C(=O)OC(C)C,train,10
CC1=Nn2c(nnc2-c2cnn(-c3ccccc3)c2N)SC1,train,4
CC1=c2c(C)c(O)c(C(=O)O)c(O)c2=COC1C,train,56
CC1C(=NC(=O)C(NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,val,20
CC1C(=O)C(=O)C23CC(=O)CCC2=CCC(C)C3C1=O,train,5
CC1C(=O)C(=O)c2c(O)c(SC3OC(CO)C(O)C(O)C3O)c(SC3OC(CO)C(O)C(O)C3O)c(O)c2C1=O,train,51
CC1C(=O)C(O)C2C3C(OOC2(C)C)C(CO)CC2(O)C(=O)C(C)(O)C=C2C13O,train,10
CC1C(=O)C2CCN3CCC14C(=Nc1ccccc14)C23C,train,1
CC1C(=O)CC2C(C)(C)CCCC2(C)C1(O)CCc1ccoc1,train,32
CC1C(=O)CC2C3C(O)CC(C(=O)O)C12CC3(C)C,test,6
CC1C(=O)CC2C3CCC(C(=O)O)C12CC3(C)CO,val,6
CC1C(=O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C,train,98
CC1C(=O)N2c3ccccc3C3(O)CC4C(=O)NC(C)(c5nc6ccccc6c(=O)n54)N1C23,train,13
CC1C(=O)OC(CCCCCCCCCC(C)(C)C)C1C(=O)O,train,3
CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O,train,98
CC1C(=O)OC2C(O)C34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O)C12O,test,148
CC1C(=O)OC2C1CCC1(C)C(=O)C(=O)C(O)C(C)C21,train,1
CC1C(=O)OC2C1CCC1(C)C(=O)C(=O)CC(C)C21O,train,1
CC1C(=O)OC2C1CCC1(C)C(=O)C=CC(C)(O)C21,train,21
CC1C(=O)OC2C1CCC1(C)C=CC(=O)C3(C)OC213,train,13
CC1C(=O)OC2C3=C(CO)C(=O)C=CC3(C)CCC12,test,1
CC1C(=O)OC2CC34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C21O,train,95
CC1C(=O)OC2CC34C5OC(=O)C3(OC3OC(=O)C(O)C34C(C(C)(C)C)C5O)C21O,train,17
CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23,train,71
CC1C(=O)OC2CC[N+]3([O-])CC=C(COC(=O)C(C)(O)C1(C)O)C23,train,21
CC1C(=O)OCC2=CCN3CCC(OC(=O)C(C)(O)C1(C)O)C23,train,16
CC1C(=O)OCC2=CC[N+]3([O-])CCC(OC(=O)C(C)(O)C1(C)O)C23,train,9
CC1C(=O)OCC2C(C(=O)O)=CC3CC(C)(C)CC312,test,11
CC1C(=O)c2cc(O)c3c(c2C(O)C1O)C(=O)c1cccc(O)c1-3,val,2
CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C,train,5
CC1C(C)(F)C(C)(F)C(C(=O)O)C(C)(F)C1(C)F,train,1
CC1C(O)C(O)C2C(C(=O)OCCc3ccc(O)cc3)=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,16
CC1C(O)C(O)C2C3(C)C(O)C(O)CC(C)(O)C3CC3OC(=O)C(O)C1(O)C32C,val,5
CC1C(O)C(O)C2C3(C)C(OC(=O)C13)C(O)C1C(C)(O)C=CC(OC3OC(CO)C(O)C(O)C3O)C12C,train,19
CC1C(O)C2OC(=O)C3=C2C(CCC3)C12CC(c1ccoc1)OC2=O,train,12
CC1C(O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21,train,53
CC1C(O)CC2C(CO)C(=O)OCC12,train,1
CC1C(O)CCC2C1(C)CCC1C2(C)CCC2(C)C3CC(C)(C)CCC3(C)CCC12C,train,22
CC1C(OC(=O)C=Cc2ccc(O)cc2)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21,train,20
CC1C(OC(=O)c2ccccc2)C(O)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,val,14
CC1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,17
CC1C(OS(=O)(=O)O)CC2CC(C(O)c3cc(=O)[nH]c(=O)[nH]3)N=C3NCC1N32,train,1
CC1C(OS(=O)(=O)O)CC2CC(Cc3cc(=O)[nH]c(=O)[nH]3)N=C3NCC1N32,test,1
CC1C(c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1,train,5
CC1C(c2ccccc2)CC(=O)N1CC(N)=O,val,5
CC1C(c2ccccc2)N(C)C(c2ccccc2)C(C)C1(C)O,test,5
CC1C(c2ccccc2)OCCN1C,test,2
CC1C2=CC(=O)OC2(O)CC2C1C(O)CC1C(C)(CO)CCCC21C,train,28
CC1C2=CC(=O)OC2(O)CC2C1C(OC(=O)c1ccccc1)C(OC(=O)c1ccccc1)C1(O)C2(C)CCC(O)C1(C)C(=O)O,train,1
CC1C2=CC(=O)OC2(O)CC2C1CCC1C(C)(C)CCC(O)C21C,train,32
CC1C2C(CC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC32C)OC12CCC(COC(=O)CC(C)(O)CC(=O)O)CO2,train,2
CC1C2CCC3C4CC=C5CC(N(C)C)CCC5(C)C4CCC32CN1C,train,72
CC1C2N(C(=O)CN(C)N2C(=O)NCc2ccccc2)C(Cc2ccc(OP(=O)(O)O)cc2)C(=O)N1Cc1cccc2cccnc12,train,10
CC1C2OC3=C(C(=O)OC34CC3(C4)OC(=O)C4=C3OC3C(O)C5(O)CCCCC5C(C)(C4=O)C3C)C(=O)C1(C)C1CCCCC1(O)C2O,test,1
CC1C=C2CC(=O)CCC2(C)C2CCC3(C)C(CCC3(C)O)C12,train,2
CC1C=C2CCC3(O)C(O)c4c(O)cccc4C(=O)C3(O)C2C(=O)C1,train,10
CC1C=CC(=NC(=O)N(C)C)C2OC12,train,1
CC1C=CC2=CCCC(O)C2C1CCC1CC(O)CC(=O)O1,test,1
CC1C=CC2CCCCC2C1CCC1CC(O)CC(=O)O1,train,6
CC1C=CC=CC=CC=CC=CC(O)C(C(=O)O)C(O)CC(O)CCCC(O)CC(O)CC(O)C(C)C(=O)OC1C,train,1
CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,val,2
CC1C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,test,8
CC1C=CCC2C3COC(O3)C(=O)C12,train,2
CC1CC(=CCC(CC(N)=O)CC(=O)O)C(=O)C(C)C1,train,18
CC1CC(=O)C(=O)C2(C)C1CC(=O)C1(C)C3C(=O)OC(C3C)C(O)C21,val,15
CC1CC(=O)C(=O)C2(C)C1CC1OC(=O)C(O)C3(O)C(C)C(O)C(O)C2C13C,test,21
CC1CC(=O)C(=O)C2(C)C1CC1OC(=O)C(O)C3(O)C4(C)OCC13C2C(O)C4O,train,9
CC1CC(=O)C(=O)C2(C)C1CC1OC(=O)C(O)C3(O)C4(CO)OCC13C2C(O)C4O,train,25
CC1CC(=O)C(=O)C2(C)C1CC1OC(=O)C(O)C3(O)C4(CO4)C(O)C4(O)OCC13C42,train,11
CC1CC(=O)C2(O)C(C(=O)OCCc3ccc(O)c(O)c3)=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,29
CC1CC(=O)C2(O)C(C(=O)OCCc3ccc(O)cc3)=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,45
CC1CC(=O)C2(O)OC3CC4(C=O)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)CC3OC2O1,train,1
CC1CC(=O)C2=C(O1)OC1(C)CCC3(O)C(C)(C)CCC(=O)C3(C)C1C2,train,1
CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C4OC4C(=O)C3(C)C1C2,test,6
CC1CC(=O)C2=C(O1)OC1(C)CCC3C(C)(C)C=CC(=O)C3(C)C1C2,train,6
CC1CC(=O)C2C(O)(C1)CC(O)C13OC1c1c(O)cccc1C(=O)C23O,val,20
CC1CC(=O)C2C(O)(C1)CC(O)C13OC21C(=O)c1cccc(O)c1C3O,train,21
CC1CC(=O)CC2CCC3C4CCC(O)C4(C)CCC3C12C,train,1
CC1CC(=O)N=N1,test,3
CC1CC(=O)NN=C1c1ccc(N)cc1,train,5
CC1CC(=O)NN=C1c1ccc(N2CCOCC2)c(F)c1,train,5
CC1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1,train,1
CC1CC(=O)Nc2cccc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2N1,train,5
CC1CC(=O)O1,train,1
CC1CC(=O)OC(C)C(O)C=CC(=O)OC(C)C(O)C=CC(=O)O1,val,36
CC1CC(=O)c2c(cc3c(-c4c(O)cc(O)c5c(O)c6c(cc45)OC(C)CC6=O)c(O)cc(O)c3c2O)O1,train,28
CC1CC(C(=O)NC(CCc2ccc(O)cc2)C(=O)N2CCCC2C(=O)NC(Cc2ccc(O)cc2)C(=O)O)N(C(=O)CC(N)CCCCCCC(Cl)Cl)C1,train,1
CC1CC(C(O)(F)F)CC(C(O)(F)F)C1,train,1
CC1CC(C(O)C(C)(C)O)OC2CC3(C)C(=C12)CC(O)C1C2(C)CCC(=O)C(C)(C)C2CCC13C,train,16
CC1CC(C(O)C(C)(C)O)OC2CC3(C)C4(C)CCC5C(C)(C)C(=O)CCC5(C)C4CCC3(O)C12O,train,2
CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1,train,43
CC1CC(C)C(=O)C(C2CC(CC(N)=O)CC(=O)O2)C1,train,2
CC1CC(C)C(=O)C2=C3OC4C(C)CC3(OC2=O)C(=CCC1=O)C4O,train,6
CC1CC(C)C2c3c(c(-c4ccc(O)cc4)c[nH]c3=O)OC(C)C2(C)C1,train,1
CC1CC(C)C2c3c(ccn(O)c3=O)OC(C)C2(C)C1,train,1
CC1CC(C)CC(C)C(O)C(C#N)=CC=CCC(C2CCCC2C(=O)O)OC(=O)CC(O)C(C)C1,train,4
CC1CC(C)CN(C(=O)C2CCCN(S(C)(=O)=O)C2)C1,train,5
CC1CC(C)CN(C(=O)C2CCCc3sc(NC(=O)c4ccc5c(c4)OCO5)nc32)C1,train,9
CC1CC(C)CN(C(=O)CSc2nc3ccccc3c3nc(C(C)C)c(O)n23)C1,train,11
CC1CC(C)CN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2CCN2CCOCC2)C1,train,4
CC1CC(C)CN(S(=O)(=O)c2cc(C(=O)O)c(Cl)s2)C1,test,5
CC1CC(C)CN(S(=O)(=O)c2ccc3c(N=O)c4ccc(S(=O)(=O)N5CC(C)CC(C)C5)cc4c(NO)c3c2)C1,train,11
CC1CC(C)CN(c2cnn(Cc3ccc(F)cc3)c(=O)c2Cl)C1,train,4
CC1CC(C)CN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)C1,train,4
CC1CC(C2CCC3N2CCCCC32CC(C)C(=O)O2)OC1=O,train,3
CC1CC(CC2CCC(N)C(C)C2)CCC1N,train,1
CC1CC(Cl)CCC1C(=O)OC(C)(C)C,train,3
CC1CC(N)CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1,train,7
CC1CC(NC(=O)CCn2c(=O)oc3ccccc32)CC(C)(C)C1,train,7
CC1CC(NS(=O)(=O)c2cc3c4c(c2)CCN4C(=O)CC3)CC(C)(C)C1,train,8
CC1CC(O)C2(C)C(C(=O)O)=CCCC2C1(C)CCc1ccoc1,train,24
CC1CC(O)C2(C)C(CCC(O)C2(C)O)C1(C)CC(=O)c1ccoc1,train,2
CC1CC(O)C2(CO)C(CO)=CCCC2C12CC(c1ccoc1)OC2=O,train,11
CC1CC(O)C2(O)C13CC(=O)OCC2(C)C(C)(O)C(=O)C3,train,20
CC1CC(O)C2(O)OC3CC4(C=O)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)CC3OC2O1,train,6
CC1CC(O)C2(O)OC3CC4(C=O)C(CCC5C4CCC4(C)C(O)(C6=CC(=O)OC6)CCC54O)CC3OC2O1,train,5
CC1CC(O)C2(OC1=O)OC1C(O)C3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,train,8
CC1CC(O)C23COC2(CO)CC(O)CC3C12CC(c1ccoc1)OC2=O,test,15
CC1CC(O)C23COC2(CO)CCCC3C12CC(c1ccoc1)OC2=O,train,1
CC1CC(O)C=CC(O)C(O)CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,train,5
CC1CC(O)C=CC(O)C(O)CC(=O)O1,train,3
CC1CC(O)C=CC(O)C=CC(=O)O1,train,14
CC1CC(O)CC(C)(C)C1(O)CCO,train,1
CC1CC(O)OC2CC3(C)C4C(OC5OC(CO)C(O)C(O)C5O)CC5C(C)(C)C(OC6OCC(O)C(O)C6O)CCC56CC46CCC3(C)C12,test,43
CC1CC(O)c2c(O)cccc2C1=O,test,1
CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,train,3
CC1CC(OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(OC(=O)C=Cc3ccc(O)cc3)C(O)C2O)Cc2cc(O)cc(O)c21,train,12
CC1CC(OCC(O)CN2CCN(c3ccccc3F)CC2)CC(C)(C)C1,train,4
CC1CC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(CCC(=O)O)ccc32)CC(C)(C)C1,train,15
CC1CC1C(=O)NC1CCN(CC2(c3ccccc3)CCCCC2)CC1,val,2
CC1CC2(C)C(CCC3C2CCC2(C)C3CCC2(C)O)CC1=O,train,1
CC1CC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)CC1O,train,1
CC1CC2(C)CC(C(=O)O2)C1C(=O)O,train,5
CC1CC2(C)Oc3ccccc3C3OCC1(COC(=O)Nc1ccccc1)C(C)C32,train,9
CC1CC2(N=CCS2)C2(O)OC3CC4(C=O)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CC(O)C54O)CC3OC2O1,train,3
CC1CC2(N=CCS2)C2(O)OC3CC4(C=O)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)CC3OC2O1,train,3
CC1CC2(NCCS2)C(=O)C(OC2CC3CCC4C(CCC5(C)C(C6=CC(=O)OC6)CCC45O)C3(C=O)CC2O)O1,train,2
CC1CC2(NCCS2)C2(O)OC3CC4(C=O)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CC(O)C54O)CC3OC2O1,train,3
CC1CC2(NCCS2)C2(O)OC3CC4(C=O)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)CC3OC2O1,val,3
CC1CC2(O)OC(=O)C3=C2C(CCC3)C12CC(c1ccoc1)OC2=O,train,8
CC1CC2(OC2C)C(=O)OC2CCN3CC=C(COC(=O)C1(C)O)C23,train,34
CC1CC2(OC2C)C(=O)OC2CC[N+]3([O-])CC=C(COC(=O)C1(C)O)C23,test,28
CC1CC2=C(CC3C(C)(CCC4(O)C(C)(C)C5OC5C(=O)C34C)O2)C(=O)O1,train,13
CC1CC2=C(CC3C(C)(CCC4(O)C(C)(C)C=CC(=O)C34C)O2)C(=O)O1,train,12
CC1CC2C(=O)C=C3OCOC34Oc3cc5c(cc3C(C1C)C24)OCO5,train,4
CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,val,4
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,train,41
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)C(C)(C)C,train,1
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)SCF,train,11
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)CO,train,10
CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO,test,32
CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl,train,13
CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl,val,10
CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,train,137
CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O,train,14
CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO,val,10
CC1CC2C3CC=C4CC(=O)C=CC4(C)C34OC4CC2(C)C1(O)C(=O)CO,train,6
CC1CC2C3CC=C4CC(=O)C=CC4(C)C3=CCC2(C)C1(O)C(=O)CO,train,4
CC1CC2C3CC=C4CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO,train,12
CC1CC2CC(=O)C3CCCN4CCCC2C34C1,train,2
CC1CC2CC3CCCC(=O)N3C3CCC(O)C(C1)N23,train,2
CC1CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O1,train,4
CC1CC2CCCC(=O)C2C(=O)O1,train,1
CC1CC2CCCC3N4C(=O)CCCC4CC(C1)N23,train,2
CC1CC2CSC(=N)NC2(c2nc(NC(=O)c3ccc(OC(F)F)cn3)cs2)CO1,train,6
CC1CC2OC(=O)C3(C)CCCC(C)(C23)C1(O)CCC1=CC(=O)OC1O,test,1
CC1CC2OC(=O)C3(C)CCCC(C)(C23)C1(O)CCc1ccoc1,test,1
CC1CC2OC(=O)C3=C2C(CCC3O)C12CC(c1ccoc1)OC2=O,val,3
CC1CC2OC2C=CC(=O)CC(=O)O1,train,3
CC1CC2OC2C=CC=CC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1,train,31
CC1CC2OC3(CC4(C)C5C(O)CC6C(C)(C)C(OC7OCC(O)C(O)C7O)CCC67CC57CCC4(C)C13)OC2C(C)(C)O,test,98
CC1CC2OC3(OC2C(C)(C)O)C1C1(C)CCC24CC25CCC(O)C(C)(C)C5CC=C4C1(C)C3O,train,2
CC1CC2OC3(OC2C(C)(C)O)C1C1(C)CCC24CC25CCC(OC2OCC(O)C(O)C2O)C(C)(C)C5CC=C4C1(C)C3O,test,16
CC1CC2OC3(OC2C(C)(C)O)C1C1(C)CCC24CC25CCC(OC2OCC(O)C(O)C2O)C(C)(C)C5CCC4C1(C)C3O,train,58
CC1CC2OC3C(O)C(O)C(C)(C34CO4)C2(CO)C(=O)C1=O,train,12
CC1CC2OC3C(O)CC(C)(C34CO4)C2(CO)C(=O)C1=O,val,20
CC1CC2OC3C(OC4OC(C(=O)O)C(O)C(O)C4O)CC(C)(C34CO4)C2(CO)C(=O)C1=O,train,5
CC1CC2OC3C(OC4OC(CO)C(O)C(O)C4O)CC(C)(C34CO4)C2(CO)C(=O)C1=O,train,10
CC1CC2OC3CC(O)C(C)(C34CO4)C2(C)C(=O)C1=O,train,16
CC1CC2OCC3(O)CCC(O)C(C14CC(c1ccoc1)OC4=O)C23CO,train,11
CC1CC=C2C(CCC(O)C2(C)C)C1(C)Cc1c[nH]c2ccccc12,train,1
CC1CC=C2C(CCCC2(C)C)C1(C)CC1=C(O)C(=O)C=C(NCCc2ccccc2)C1=O,val,1
CC1CC=C2C1CC1(O)C(=O)CC2(C)C1(C)CO,train,14
CC1CC=CC(O)C(O)CC=CCc2cc(O)cc(O)c2C(=O)O1,train,5
CC1CC=CC2C3OC3(C)C(C)C3C(Cc4c[nH]c5ccccc45)NC(=O)C23C(=O)CCC(=O)C(=O)C(C)C1,train,5
CC1CC=CC2C3OC3(C)C(C)C3C(Cc4ccccc4)NC(=O)C23OC(=O)OC=CC(C)(O)C1=O,val,21
CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O,train,10
CC1CCC(=O)CC(SCC(O)C(=O)O)CCC(=O)O1,test,11
CC1CCC(=O)c2cc(C(=O)O)cc(O)c21,val,1
CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C)sc2C(=O)O)C2CCC(O)CC2)CC1,train,8
CC1CCC(C(C)(C)O)CC2=C1CCC2C,val,1
CC1CCC(C(C)C)C(=O)C1,train,7
CC1CCC(C(C)C)C(O)C1,train,13
CC1CCC(C(C)C)C(OC(=O)C2CN2C(C)c2ccccc2)C1,train,4
CC1CCC(C(C)C)C(OC(=O)Cn2c(-c3cccc(C(F)(F)F)c3)[n+](C)c3ccccc32)C1,train,3
CC1CCC(C(C)C)C(OCC(O)CN2CCOCC2)C1,train,5
CC1CCC(C(C)C2CCC3C4CC(=O)C5CC(O)CCC5(C)C4CCC23C)=NC1,train,7
CC1CCC(C(C)CCC(O)C(C)(O)CO)c2cc(C(=O)O)cc(O)c21,test,1
CC1CCC(C(C)CCC=C(CO)CO)c2cc(C(=O)O)cc(O)c21,val,1
CC1CCC(NS(=O)(=O)c2ccc3c(c2)c(=O)n(CC(=O)N2CCCC2)c(=O)n3C)CC1,train,8
CC1CCC(Nc2c(-c3cccc(F)c3)nc3ncccn23)CC1,train,8
CC1CCC(O)C=CC(=O)OC(C)CCC(O)C=CC(=O)O1,test,30
CC1CCC(n2cnc(CC(CCCN)C(=O)O)c2)CC1,train,5
CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,train,21
CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1C,test,9
CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,train,23
CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,train,10
CC1CCC2(C(=O)O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(OC7OC(C)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C6O)C(C)(C)C5CCC43C)C2C1C,train,12
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)C(O)C(O)C(O)C(C)(C)C5CCC43C)C2C1(C)O,train,6
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1(C)O,test,34
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1C,test,71
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C,val,68
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1(C)O,test,25
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C,test,197
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1(C)O,train,1
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5CCC43C)C2C1C,test,27
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,train,9
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5C(O)CC43C)C2C1(C)O,train,19
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1(C)O,val,1
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C,train,531
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1(C)O,train,21
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1C,train,1
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1(C)O,train,20
CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,train,24
CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,train,11
CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,train,21
CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,train,34
CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1(C)O,train,122
CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,train,67
CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1(C)O,train,106
CC1CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OCC(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1(C)O,train,104
CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C(=O)O)C(=CCC4C5(C)CCC(OC6OC(C)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1C,train,18
CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1(C)O,train,42
CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5C(O)CC43C)C2C1C,train,52
CC1CCC2(C(=O)OC3OC(COC4OC(CO)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1C,test,267
CC1CCC2(C)C(C(=O)O)=CCCC2C1(C)CCC(CCO)COC(=O)C=Cc1ccc(O)c(O)c1,test,14
CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(=O)OC1O,train,17
CC1CCC2(C)C(CC(O)C(O)C23CO3)C1(C)CCC1=CC(O)OC1=O,train,19
CC1CCC2(C)C(CCC(O)C2(C)O)C1(C)CC(O)c1ccoc1,val,2
CC1CCC2(C)C(CCC3OC32C)C1(C)CC(=O)c1ccoc1,train,1
CC1CCC2(C)C(CO)=CCCC2C1(C)CCC(=CC(=O)O)CO,test,10
CC1CCC2(C)C3(C)CCC2(OC3=O)C12CC(c1ccoc1)OC2=O,test,29
CC1CCC2(C)CCC3(C)C(=C2C1C)CC(=O)C1C2(C)CCC(O)C(C)(C(=O)O)C2CCC13C,train,24
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C(=O)O)C5CCC43C)C2C1C,train,56
CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C,train,28
CC1CCC2(C=O)C(CO)=CCCC2C1(C)CC(=O)O,train,4
CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCC(CO)CCO,train,31
CC1CCC2(CO)C(C(=O)O)=CCCC2C1(C)CCc1ccoc1,train,9
CC1CCC2(CO)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1C,train,46
CC1CCC2(NC1)OC1C(=O)C3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,train,23
CC1CCC2(NC1)OC1C(O)C3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,test,24
CC1CCC2(NC1)OC1CC3C4CC=C5C=CCCC5(C)C4CCC3(C)C1C2C,train,1
CC1CCC2(NC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,train,53
CC1CCC2(NC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,train,55
CC1CCC2(NC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)C6O)CCC5(C)C4CCC3(C)C1C2C,train,45
CC1CCC2(NC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,train,28
CC1CCC2(NC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,train,48
CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C,train,66
CC1CCC2(O)C3(C)CC4(O)OC2(C1O)C1(O)C3(O)C(OC(=O)c2ccc[nH]2)C(O)(C(C)C)C41C,val,5
CC1CCC2(O1)C(C)(C)CC(OC1OC(COC3OCC(O)(CO)C3O)C(O)C(O)C1O)CC2(C)O,val,10
CC1CCC2(OC1)OC1CC3(O)C4CC=C5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1(O)C2C,val,79
CC1CCC2(OC1)OC1CC3(O)C4CC=C5CC(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1(O)C2C,test,118
CC1CCC2(OC1)OC1CC3(O)C4CC=C5CC(OC6OC(CO)C(OC7OCC(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,train,85
CC1CCC2(OC1)OC1CC3C4=C(CC(=O)C3(C)C1C2C)C1(C)CC(O)C(O)CC1CC4,train,4
CC1CCC2(OC1)OC1CC3C4=C(CC(=O)C3(C)C1C2C)C1(C)CCC(O)CC1CC4,train,1
CC1CCC2(OC1)OC1CC3C4C(=O)C(O)C5(O)C(O)C(O)C(O)C(O)C5(C)C4CCC3(C)C1C2C,val,3
CC1CCC2(OC1)OC1CC3C4CC(O)C5(O)CC(O)C(O)CC5(C)C4CCC3(C)C1C2C,train,55
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(O)C5(C)C4CCC3(C)C1C2C,val,19
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OC(C)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C,train,5
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OC(C)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C,test,60
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C,train,19
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6O)C5(C)C4CCC3(C)C1(O)C2C,train,4
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C,train,71
CC1CCC2(OC1)OC1CC3C4CC=C5CC(O)CCC5(C)C4CCC3(C)C1C2C,val,207
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(C)C(O)C(O)C6O)CC(OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C,train,117
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,train,132
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1(O)C2C,train,61
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,train,111
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(C)C(O)C(O)C7O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,train,35
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(C)C(O)C(O)C7O)C6OCC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,train,30
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,train,31
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(O)C(OC7OCC(O)C(O)C7O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,train,103
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1(O)C2C,train,2
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,train,316
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,test,92
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,train,131
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)C(O)CC5(C)C4CCC3(C)C1C2C,train,106
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CC(=O)C3(C)C1C2C,test,58
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C,train,108
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,train,57
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,test,93
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,test,47
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,train,30
CC1CCC2(OC1)OC1CC3C4CCC5CC(OC6OC(COC7OCC(O)C(O)C7O)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,train,30
CC1CCC2(OC1O)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CC(O)C3(C)C1C2C,train,3
CC1CCC2(OC1O)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,val,2
CC1CCC23CCC4(C)C5(C)CCC6C(C)(C)C(O)CCC6(C)C5C=CC4(OC2=O)C3C1C,test,13
CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCC1=CC(=O)OC1O,train,16
CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCC1=CC(O)OC1=O,train,7
CC1CCC23COC(=O)C2=CC(O)CC3C1(C)CCc1ccoc1,val,17
CC1CCC2C(=CCC(O)C2(C)C)C1(C)Cc1c(O)cc(CO)c(C=O)c1O,train,6
CC1CCC2C(=CCC(O)C2(C)C)C1(C)Cc1c[nH]c2ccccc12,test,1
CC1CCC2C(C(=O)O)=CC3(O)CC(C)(C)CC123,train,8
CC1CCC2C(C(=O)O)=CC3CC(C)(C)CC132,train,5
CC1CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,test,36
CC1CCC2C(C)(C)C(O)C(O)CC2(C)C12Cc1c(O)cc(CO)c(C=O)c1O2,train,12
CC1CCC2C(C)(C)C(O)C(O)CC2(C)C12Cc1c(O)cc3c(c1O2)CN(CCCC(=O)O)C3=O,train,13
CC1CCC2C(C)(C)C(O)C(O)CC2(C)C12Cc1c(O)cc3c(c1O2)CNC3=O,train,25
CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc(C=O)c(C=O)c1O2,train,1
CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc(CO)c(C=O)c1O2,train,1
CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)C(=N)NC3,train,13
CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(=O)O)C(=O)O)C3=O,train,53
CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCC(N)=O)C(=O)O)C3=O,train,28
CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCCCN1Cc2c(cc(O)c4c2OC2(C4)C(C)CCC4C(C)(C)C(O)C(O)CC42C)C1=O)C(=O)O)C3=O,train,6
CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN(C(CCCN=C(N)N)C(=O)O)C3=O,train,9
CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN(CCCCC(C(=O)O)N1Cc2c(cc(O)c4c2OC2(C4)C(C)CCC4C(C)(C)C(O)C(O)CC42C)C1=O)C3=O,train,6
CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN(CCO)C3=O,train,31
CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CN=C3N,train,1
CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)CNC3=O,train,23
CC1CCC2C(C)(C)C(O)CCC2(C)C12Cc1c(O)cc3c(c1O2)COC3=O,train,2
CC1CCC2C(C)(C)C3CC12CCC3(C)O,train,1
CC1CCC2C(C)(C)CC(C)(CO)C2(O)C1C(=O)O,test,6
CC1CCC2C(C)(C)CCCC23OC2=C(CC13C)C(=O)C(N)=CC2=O,val,1
CC1CCC2C(C)(C)CCCC23Oc2cc(Cl)c(O)cc2CC13C,train,1
CC1CCC2C(C)(C)CCCC23Oc2ccc(O)cc2CC13C,train,1
CC1CCC2C(C)(CO)C(O)CCC2(C)C12CCC(CO)(CCO)O2,train,64
CC1CCC2C(C)(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)CCC2(C)C12CCC(CCOC(=O)c1ccccc1)(COC(=O)c1ccccc1)O2,train,50
CC1CCC2C(C)C(=O)OC3OC4(C)CCC1C32OO4,train,47
CC1CCC2C(C)C(N3CCS(=O)(=O)CC3)OC3OC4(C)CCC1C32OO4,train,5
CC1CCC2C(C)C(OC(=O)CCC(=O)NCCc3ccc(O)c(O)c3)OC3OC4(C)CCC1C32OO4,train,34
CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4,train,38
CC1CCC2C(C)C3C(CC4C5C(=O)C=C6CC(OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC43C)N2C1,test,2
CC1CCC2C(C)C3C(CC4C5CC=C6CC(O)CCC6(C)C5CC(O)C43CO)N2C1,train,1
CC1CCC2C(C)C3C(CC4C5CC=C6CC(O)CCC6(C)C5CCC43C)N2C1,train,1
CC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(O)C(O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC43C)N2C1,train,3
CC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)CCC6(C)C5CCC43C)N2C1,train,1
CC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC43C)N2C1,train,59
CC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC43C)N2C1,train,19
CC1CCC2C(C)C3C(CC4C5CCC6CC(O)CCC6(C)C5CCC43C)N2C1,train,4
CC1CCC2C(C)C3CCC4(O)C(CC5C4CC(=O)C4CC(=O)CCC45C)C3CN2C1,test,5
CC1CCC2C(C)C3CCC4(O)C(CC5C4CC(O)C4CC(O)CCC45C)C3CN2C1,train,47
CC1CCC2C(C)C3CCC4C(CC5C4CC(O)C4CC(O)CCC45C)C3CN2C1,test,52
CC1CCC2C(C=CC(C)(O)C2(C)C(=O)CCO)C1,train,1
CC1CCC2C(CN3CCN(c4ccccc4F)CC3)C(=O)OC23C1CCC1(C)OC13,train,20
CC1CCC2N(C1)CC1C(C(O)C(O)C3(O)C1CC14OC5(O)C(O)CCC1(C)C5CC(O)C34)C2(C)O,train,53
CC1CCC2N(C1)CC1C3CC4C(CC(=O)C5CC(O)CCC54C)C3CCC1C2(C)O,val,143
CC1CCC2N(C1)CC1C3CC4C(CC(=O)C5CC(OC6OC(CO)C(O)C(O)C6O)CCC54C)C3CCC1C2(C)O,train,43
CC1CCC2N(C1)CC1C3CC4C(CC(O)C5CC(O)CCC54C)C3CCC1C2(C)O,train,17
CC1CCC=C2CC(=O)C3C(C3(C)C)C21C,train,5
CC1CCC=CCC(=O)c2c(O)cc(O)cc2CC(=O)O1,train,45
CC1CCCC(=O)C=CCC(O)CC(=O)O1,test,1
CC1CCCC(=O)CCC=CCc2cc(O)cc(O)c2C(=O)O1,train,60
CC1CCCC(=O)CCCC=Cc2c(O)cc(O)cc2C(=O)O1,train,4
CC1CCCC(=O)N1c1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1,train,5
CC1CCCC(C)N1C(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)F)n2n1,test,4
CC1CCCC(C)N1C(=O)c1ccc(C(=O)N2C(C)CCCC2C)cc1,train,5
CC1CCCC(C)N1CCCC(O)(c1ccccc1)c1ccccn1,train,5
CC1CCCC(C)N1Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12,train,9
CC1CCCC(C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,train,14
CC1CCCC(CC2Cc3cc(O)cc(O)c3C(=O)O2)O1,train,3
CC1CCCC(NC(=O)C2CCCN(C(=O)c3cc4sccc4n3C)C2)C1C,train,5
CC1CCCC(NC(=O)CCCn2nnc3ccccc3c2=O)C1C,val,5
CC1CCCC(O)CC(=O)Cc2cc(O)cc(O)c2C(=O)O1,test,19
CC1CCCC(O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1,test,5
CC1CCCC(O)CCC=CCc2cc(O)cc(O)c2C(=O)O1,train,21
CC1CCCC(O)CCC=CCc2cc(OS(=O)(=O)O)cc(O)c2C(=O)O1,val,5
CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1,train,23
CC1CCCC(SCC(O)C(=O)O)CC(=O)c2c(O)cc(O)cc2CC(=O)O1,train,13
CC1CCCC2OC2C(=O)c2c(O)cc(O)cc2CC(=O)O1,train,34
CC1CCCC=CC(O)C=CC(O)C=CC(=O)O1,train,2
CC1CCCC=CC2CC(=O)CC2C(O)C=CC(=O)O1,val,1
CC1CCCC=CC2CC(O)CC2C(O)C=CC(=O)O1,train,33
CC1CCCCC12NC(=O)N(CC(=O)NC1CCCC1)C2=O,train,10
CC1CCCCC1NC(=O)C1CN(c2cc(-n3ccnc3)ncn2)C1,train,8
CC1CCCCC2C(=O)C=CC(O)C2CC(=O)O1,train,20
CC1CCCCCC(=O)c2c(O)cc(O)cc2CC(=O)O1,train,29
CC1CCCCCCCCCCC(O)C(O)C(O)C=CC(=O)O1,test,1
CC1CCCCCCCc2cc(O)cc(O)c2C(=O)O1,train,5
CC1CCCCN1C(=O)CSc1nc(=O)c2ccccc2[nH]1,train,5
CC1CCCCN1C(=O)NCCc1coc(-c2ccc(F)cc2)n1,val,1
CC1CCCCN1C(=O)c1ccc(S(=O)(=O)N2CCCCC2C)cc1,train,5
CC1CCCCN1C(=O)c1cccc(COc2ccccc2Cl)c1,train,5
CC1CCCN(C(=O)C(C)Nc2cc(Cl)ccc2N2CCOCC2)C1,test,2
CC1CCCN(C(=O)C(C)Sc2nc(-c3ccccc3)cc(C(F)(F)F)n2)C1,val,5
CC1CCCN(C(=O)CSc2nc(=O)c3ccccc3[nH]2)C1,test,6
CC1CCCN(C(=O)c2nn(C)cc2I)C1,train,6
CC1CCCN(CC(O)COc2ccc3c(c2)CCC3)C1,train,4
CC1CCCN(CCCNC(=O)c2cccc(CN3C(=O)C4CCCN4C(=O)c4ccccc43)c2)C1,train,5
CC1CCCN(Cc2c(O)c(Cl)cc3c(-c4ccccc4)cc(=O)oc23)C1,train,4
CC1CCCN(S(=O)(=O)c2cc(-c3nnc(C4CC4)o3)co2)C1,train,5
CC1CCCN(c2nc3nonc3nc2Nc2ccc3c(c2)OCO3)C1,train,6
CC1CCCN1,train,4
CC1CCCN1CCc1cc2cc(-c3ccc(C#N)cc3)ccc2o1,train,4
CC1CCCN1Cc1nc2cc(NC(=O)c3ccc4c(cnn4C)c3)ccc2[nH]1,test,8
CC1CCN(C(=O)C2CCCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)CC1,test,7
CC1CCN(C(=O)C2c3ccccc3CCN2CC(=O)NCC2CCCCC2)CC1,test,5
CC1CCN(C(=O)CC#N)CC1N(C)c1nc(Cl)nc2[nH]ccc12,train,15
CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12,train,10
CC1CCN(C(=O)CSc2ncnc3sc4c(c23)CCC(C)C4)CC1,train,5
CC1CCN(C(=O)Cc2csc3nc(-c4ccccc4)cn23)CC1,train,5
CC1CCN(C(=O)N2CCN(c3cc(Cl)ccc3Cl)CC2)CC1,train,5
CC1CCN(C(=O)c2cc(=O)n(CC(=O)Nc3ccc(F)c(Cl)c3)c3ccccc23)CC1,train,8
CC1CCN(C(=O)c2cc(S(=O)(=O)N(C)CC(=O)NC(C)C)cn2C)CC1,train,6
CC1CCN(C(=O)c2cc3c(s2)CCC(C(=O)NCc2cccnc2)C3)CC1,train,13
CC1CCN(CCC2CCCN2S(=O)(=O)c2cccc(O)c2)CC1,train,15
CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,train,30
CC1CCN(Cc2nnc(SCC(=O)c3cccs3)o2)CC1,train,5
CC1CCN(S(=O)(=O)c2ccc(NC(=O)CN3CCc4ccccc4C3)cc2)CC1,train,7
CC1CCN(c2cc(N)cc(C(=O)c3ccc(Cl)cc3)c2)CC1,train,4
CC1CCN(c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2C(F)(F)F)CC1,train,12
CC1CCN(c2cnn(CC(=O)Nc3cccc(Cl)c3F)c(=O)c2Cl)CC1,train,6
CC1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,val,9
CC1CCN(c2ncc(C#N)c(NC(=O)CN3CCN(c4ccccc4)CC3)n2)CC1,train,9
CC1CCN1c1nc(N2CC3C(CC(=O)O)C3C2)cc(C(F)(F)F)n1,train,8
CC1CCN2CC34CC5(C(=O)Nc6c5ccc5c6C(=O)CC(C)(C)O5)C(C)(C)C3CC12C(=O)N4C,test,7
CC1CCN2CC34CC5(C(=O)Nc6c5ccc5c6OC=CC(C)(C)O5)C(C)(C)C3CC12C(=O)N4C,val,7
CC1CCN2CC34CC5(CC(=O)N(C)C5=O)C(C)(C)C3CC12C(=O)N4C,train,1
CC1CCNC(=O)c2cc3ccc(C(=O)Nc4nc5ccccc5n4CCCN(C)C)cc3n21,train,5
CC1CCNCC1N(C)c1ncnc2[nH]ccc12,train,4
CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4C=C(C(=O)O)CCC4(COC(=O)C1O)C2(C)C31CO1,train,2
CC1CCOC(=O)C=CC=CC(=O)OC2CC3OC4CC(CO)CCC4(COC(=O)C1O)C2(C)C31CO1,train,1
CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,test,21
CC1CCc2c(C(=O)NNC(=S)NC3CCCCC3)csc2C1,val,11
CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,train,6
CC1CCc2c(sc(NC(=O)C3CC4CCC3C4)c2C#N)C1,train,4
CC1CCc2c(sc(NC(=O)CCC(=O)O)c2C(=O)Nc2ccc(Cl)cc2)C1,train,5
CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,train,40
CC1CCc2cc(F)ccc2N1C(=O)C12CCC(C)(C(=O)O1)C2(C)C,train,5
CC1CCc2nc(N)c(C#N)c(-c3cccnc3)c2C1,train,4
CC1CCc2nc(SC3CC(=O)C4OCC3O4)nc(C(F)(F)F)c2C1,train,2
CC1CCc2ncc(F)cc2C2CCCN2c2ccn3ncc(c3n2)C(=O)N1,train,5
CC1CCc2oc3ccc(NS(=O)(=O)c4cccs4)cc3c2C1,test,2
CC1CCc2sc(NC(=O)c3c(F)cccc3F)c(C#N)c2C1,train,5
CC1CN(C(=O)C(C)NS(=O)(=O)c2cccc(Cl)c2)CC(C)O1,test,10
CC1CN(C(=O)C2CN(C(C)(C)C)CC2c2ccc(F)cc2F)CC(C)C1(O)c1ccccc1,train,6
CC1CN(C(=O)Nc2ccc(-c3nc(N4CCOCC4)c4cnn(CCCCCCC(O)=NO)c4n3)cc2)CCO1,val,13
CC1CN(C(=O)Nc2ccc(Cl)c(Cl)c2)C(=Nc2ccc(F)cc2)S1,train,3
CC1CN(C(=O)c2cc3c(C(=O)C(=O)N(C)C)cn(C)c3cc2Cl)C(C)CN1Cc1ccc(F)cc1,test,5
CC1CN(C(=O)c2cc3cc(Br)ccc3oc2=O)CC(C)O1,train,5
CC1CN(C(=O)c2ccc(NC(=O)c3cc(OC(C)c4c(Cl)ccc(F)c4Cl)c(N)nn3)cc2)CC(C)N1,train,5
CC1CN(C(=O)c2cn(CC3CCC3)nn2)c2ncnn2C1,train,5
CC1CN(C(C)CO)C(=O)Cc2cc(NC(=O)CCCN(C)C)ccc2OC1CN(C)Cc1ccncc1,train,1
CC1CN(C(C)CO)C(=O)Cc2cc(NC(=O)CCN3CCOCC3)ccc2OC1CN(C)Cc1ccncc1,test,1
CC1CN(C(C)CO)C(=O)c2cc(NC(=O)CCN3CCOCC3)ccc2OC1CN(C)Cc1ccncc1,train,1
CC1CN(C2CCC(C#N)(c3ccc(F)cc3)CC2)CCC1(C(=O)O)c1ccccc1,train,1
CC1CN(C2CCCCCCCCCCC2)CC(C)O1,train,14
CC1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1,train,7
CC1CN(CC(=O)Nc2ccc3c(c2)Cc2cccc(-c4cc(=O)cc(N5CCOCC5)o4)c2S3)CC(C)O1,train,3
CC1CN(CC(=O)Nc2ncc(Cc3ccc(Cl)cc3Cl)s2)CC(C)O1,train,5
CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1,train,21
CC1CN(CC2CCN(Cc3ccccc3)CC2)C(=O)N(c2cccc(C(=N)N)c2)C1,train,5
CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1,train,3
CC1CN(Cc2c(Cl)cccc2C(F)(F)F)CC1(CC(=O)O)C(=O)NC1CCN(CC2=CCCCC2)CC1,train,8
CC1CN(Cc2c[nH]nc2-c2ccc(C#N)cc2)CCN1c1ccc(C(F)(F)F)cn1,train,10
CC1CN(Cc2ccc(CC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CCN1,train,5
CC1CN(Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1NC(N)=O,train,29
CC1CN(Cc2ccccc2)CC1c1nc(=O)c2cnn(C3CCOCC3)c2[nH]1,train,5
CC1CN(Cc2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)CC(C)O1,train,11
CC1CN(S(=O)(=O)c2cccc(-c3cn4cccnc4n3)c2)CC(C)O1,train,6
CC1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,test,5
CC1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,test,2
CC1CN(c2cc(-c3[nH]nc4ccc(OC5(C)CC5)cc34)ncn2)CC(C)O1,train,6
CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,train,6
CC1CN(c2cccc(OCc3ccc(Cl)cc3F)n2)CCN1Cc1nc2ccc(C(=O)O)cc2n1CC1CCO1,train,6
CC1CN(c2cccnc2F)C(=O)c2cc(COc3ccc(Cl)cn3)nn21,train,4
CC1CN(c2nc(-c3ccc(Cl)cc3)nnc2-c2ccc(Br)cc2)CC(C)N1,test,5
CC1CN(c2ncc(-c3cccc(Cl)c3Cl)c(N)n2)CC(C)N1,train,5
CC1CN(c2ncc(Cl)c(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)n2)CC(C)C1(F)F,train,10
CC1CN1P(=O)(N1CC1C)N1CC1C,train,3
CC1CN2CC(C)OB(O1)OC(C)C2,train,9
CC1CN2c3c(cc4c(N5C(=O)OCC5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,train,14
CC1CN=C2C=C(N3CCN(S(=O)(=O)Cc4cccc(Cl)c4)CC3)N=CN21,val,5
CC1CNC(=O)NC1=O,train,22
CC1CNC(=O)c2cnn3ccc(nc23)NC(C)c2cc(F)ccc2O1,train,14
CC1CNC2(OC3CC4C5CCC6CC(OC7OC(CO)C(OC8OC(CO)C(O)C(O)C8OC8OC(CO)C(O)C(O)C8O)C(O)C7O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1,train,3
CC1CNCC(C)O1,train,3
CC1CNCC1c1nc(=O)c2cnn(C3CCOCC3)c2[nH]1,train,10
CC1CNCCN1S(=O)(=O)c1cccc2cnccc12,test,1
CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(C)CC2C(=O)O)C1,train,18
CC1COC(=Nc2ccc3ncnc(Nc4ccc(OCc5nccs5)c(Cl)c4)c3c2)N1,train,12
CC1COC(=O)c2cc3c(cc21)C(C)(C)C(C)C3(C)C,train,14
CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1,train,41
CC1COC2(CC1O)OC1CC3C4CC=C5CC(O)CC(OC6OCC(O)C(O)C6OC6OC(C)C(O)C(O)C6O)C5(C)C4CCC3(C)C1C2C,train,69
CC1COC2(CCN(c3nc(=O)c4cc(C(F)(F)F)cc([N+](=O)[O-])c4s3)CC2)O1,val,8
CC1COC2(OC3CC4C5CC(OC6OC(C)C(OC7OC(C)C(O)C(O)C7O)C(O)C6O)C6CC(O)CCC6(C)C5CCC4(C)C3C2C)C(O)C1,train,10
CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C,val,30
CC1COC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,train,10
CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3cc[nH]n3)c2n1,train,7
CC1COCCN1c1cc(=O)n2c(n1)N(Cc1cncc(Cl)c1)C(C(F)(F)F)CC2,train,7
CC1COCCN1c1cc(=O)n2c(n1)NC(C(F)(F)F)CC2,train,4
CC1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=S)NCCO)cc2)n1,val,1
CC1COCCN1c1cc(C2(S(C)(=N)=O)CC2)nc(-c2ccnc3[nH]ccc23)n1,train,10
CC1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1,train,6
CC1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2C(C)COCC2C)n1,val,5
CC1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2)n1,train,5
CC1COCCN1c1nc(N2CCOCC2C)c2ccc(Cl)nc2n1,train,3
CC1COCCN1c1nc(NCc2cccnc2C(F)(F)F)c2cccnc2n1,train,11
CC1COCc2cc3c(cc21)C(C)(C)C(C)C3(C)C,train,6
CC1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,train,12
CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,train,61
CC1COc2c(N3CC[N+](C)([O-])CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,train,1
CC1COc2ccccc2N1,train,8
CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1,train,2
CC1Cc2c(C(=O)O)ccc(O)c2C(=O)O1,train,1
CC1Cc2c(Cl)cc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,train,36
CC1Cc2c(O)c(O)cc(O)c2C(=O)O1,train,1
CC1Cc2c([nH]c3cc(Cl)c(F)cc23)C2(N1)C(=O)Nc1ccc(Cl)cc12,train,15
CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(C)F,val,13
CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)CO,train,9
CC1Cc2c(ccc3[nH]ncc23)C(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F,train,5
CC1Cc2cc(-c3cc(CC(=O)NC4CCCC4)no3)ccc2O1,train,5
CC1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN(C)C)C3c3cccc(Cl)c3)ccc2O1,train,10
CC1Cc2cc(C3Nc4ccccc4C(=O)N3c3ccccc3)ccc2O1,val,5
CC1Cc2cc(O)c(O)cc2C(c2ccc(O)c(O)c2)C1C,train,10
CC1Cc2cc(O)cc(O)c2C(=O)O1,train,5
CC1Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,train,14
CC1Cc2ccc3c(c2C(O)C1)C(=O)c1cccc(O)c1C3O,train,29
CC1Cc2cccc(O)c2C(=O)O1,train,3
CC1Cc2ccccc2N1,train,1
CC1Cc2ccccc2N1C(=O)Cc1nc(=O)cc(N2CCOCC2)[nH]1,train,10
CC1Cc2ccccc2N1C(=O)c1cnc2n(c1=O)CCS2,train,5
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,train,38
CC1Cc2nc(SCC(=O)NCC3CCCO3)n(C)c(=O)c2S1,train,4
CC1N=C(N(C)C)N=C(N)N1,train,4
CC1NC(=O)C(CC(C)(C)O)NC(=O)C2Cc3c([nH]c4ccccc34)SCC(NC(=O)C(C(C)O)NC1=O)C(=O)N1CC(O)CC1C(=O)NC(C)C(=O)N2,train,1
CC1NC(=O)C(CC(C)(O)CO)NC(=O)C2Cc3c([nH]c4ccccc34)SCC(NC(=O)C(C(C)O)NC1=O)C(=O)N1CC(O)CC1C(=O)NC(C)C(=O)N2,train,1
CC1NC(=O)C(CCCCCC(=O)C2CO2)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O,train,2
CC1NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O,test,3
CC1NC(=O)C(Cc2c[nH]c3ccccc23)n2c1nc1ccccc1c2=O,train,8
CC1NC(=O)C(Cc2ccccc2)N(C)C(=O)C(Cc2ccccc2)N(C)C(=O)CNC(=O)CNC1=O,train,23
CC1NC(=O)C2C(O)C(O)CN2C(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(CC(C)(O)CO)NC(=O)C(Cc2c(S(C)(=O)=O)[nH]c3ccccc23)NC1=O,train,1
CC1NC(=O)C2CC(O)CN2C(=O)C2CSc3[nH]c4ccccc4c3CC(NC1=O)C(=O)NC(CC(C)(O)CO)C(=O)NC(C(C)C)C(=O)NC(C(O)C(=O)O)C(=O)N2,test,1
CC1NC(=O)C2CC(O)CN2C(=O)C2CSc3[nH]c4ccccc4c3CC(NC1=O)C(=O)NC(CC(O)(CO)CO)C(=O)NC(C(C)C)C(=O)NC(C(O)C(=O)O)C(=O)N2,train,1
CC1NC(=O)C2c3[nH]c4ccccc4c3CCN3CCC=C1C23,val,1
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,34
CC1NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(Cc2c[nH]c3ccccc23)NC1=O,train,29
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,42
CC1NC(=O)NC1CCCCCC(=O)O,train,42
CC1NC(=O)OC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,4
CC1NC(=O)c2cc(O)cc(O)c21,test,5
CC1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O,train,1
CC1NC(=O)c2ccccc2NC(=O)C(C)N(C)C(=O)C(C)NC(=O)c2ccccc2NC(=O)C(C)N(C)C1=O,train,2
CC1NC(=O)c2ccccc2NC(=O)C(C)N(C)C(=O)c2ccccc2NC(=O)C(C)N(C)C1=O,train,1
CC1NC(=O)c2ccccc2NC(=O)C2CCCN2C(=O)c2ccccc2NC(=O)C(C)N(C)C1=O,test,1
CC1NC(=O)c2ccccc2NC1=O,train,14
CC1NC(C(=O)O)Cc2c1[nH]c1ccccc21,val,38
CC1NC(C(=O)O)Cc2cc(O)c(O)cc21,train,1
CC1NC(C)(C)COC1(O)c1cccc(Cl)c1,train,5
CC1NC2N(C1=O)c1ccccc1C2(O)CC1C(=O)NC(C)c2nc3ccccc3c(=O)n21,train,13
CC1NC2N(C1=O)c1ccccc1C21CC2C(=O)N(C)C(O1)c1nc3ccccc3c(=O)n12,val,12
CC1NCC(c2ccccc2)NC1C,test,2
CC1NCCOC1c1ccccc1,val,1
CC1NCCc2cc(O)c(O)cc21,train,23
CC1NCc2cc(-c3ccc4c(=O)c(C(=O)O)cn(C5CC5)c4c3OC(F)F)ccc21,train,8
CC1Nc2[nH]c(N)nc(=O)c2N(C(=O)c2cccnc2)C1C,test,8
CC1Nc2cc(C#N)ccc2NC(=O)C1NC(=O)OC(C)(C)C,val,5
CC1Nc2nc3ccccc3n2C(c2cccc(F)c2)=C1C(=O)c1ccccc1,train,4
CC1OC(=O)C(=O)C1C,train,1
CC1OC(=O)C(C)C1CC(=O)C(C)(O)C1CCC2(O)C3=C(CCC12C)C1(C)CC(O)C(O)CC1C(=O)C3,train,5
CC1OC(=O)C(C)C1CC(O)C(C)(O)C1CCC2(O)C3=C(CCC12C)C1(C)CC(O)C(O)CC1C(=O)C3,train,128
CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O,train,4
CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O,train,4
CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O,train,4
CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O,train,4
CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O,train,4
CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O,train,4
CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O,train,4
CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O,train,3
CC1OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC1=O,train,3
CC1OC(=O)C(NC(=O)CNC(=O)c2cccc(O)c2O)C(C)OC(=O)C(NC(=O)CNC(=O)c2cccc(O)c2O)C(C)OC(=O)C1NC(=O)CNC(=O)c1cccc(O)c1O,train,1
CC1OC(=O)C2=C1OC1C(O)C3(O)CCCCC3C(C)(C2=O)C1C,train,5
CC1OC(=O)C2CC3CCCCC3C(C=CC3CCCC(C)N3C)C12,train,3
CC1OC(=O)CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,19
CC1OC(=O)c2c(O)cc(O)cc2C1O,train,6
CC1OC(=O)c2c(O)ccc(O)c2C1O,train,10
CC1OC(=O)c2c(O)cccc2C1O,val,1
CC1OC(=O)c2c(ccc(O)c2O)C1O,train,1
CC1OC(CC(=O)O)C(O)C2=C1C(=O)c1c(O)c(-c3cc(O)c4c(c3O)C(=O)C3=C(C4=O)C4OC(=O)CC4OC3C)cc(O)c1C2=O,train,3
CC1OC(CC(=O)O)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O,val,23
CC1OC(CC(=O)O)CC23OC12C(=O)c1c(O)cccc1C3=O,train,20
CC1OC(CCO)CC2(O)C(=O)c3cccc(O)c3C(=O)C12O,val,10
CC1OC(O)C(O)C(O)C1O,train,32
CC1OC(O)C(O)C(O)C1OC1C(Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)OC(CO)C(O)C1O,train,1
CC1OC(OC(=O)Cc2ccccc2)C(O)C(O)C1O,train,3
CC1OC(OC(=O)c2ccc[nH]2)C(O)C(O)C1O,train,5
CC1OC(OC23C(=Cc4c(Cl)cc(CC#N)cc42)C=CC3O)C(=O)C(O)C1(C)O,train,1
CC1OC(OC23C(=O)C(O)C(C)(O)CC2(O)C=CC2=C3C(=O)c3cccc(O)c3C2=O)CCC1O,train,20
CC1OC(OC23C(=O)CC(C)(O)CC2(O)C=CC2=C3C(=O)c3ccc(C4CC(OC5CCC(OC6CC(O)C(O)C(C)O6)C(C)O5)C(O)C(C)O4)c(O)c3C2=O)CCC1O,test,3
CC1OC(OC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)C(O)C(O)C1O,test,91
CC1OC(OC2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)C(O)C(O)C1O,train,87
CC1OC(OC2C(C)OC(OC3C(O)C(OC4(CO)OC(CO)C(O)C4OC(=O)C=Cc4ccc(O)cc4)OC(CO)C3OC(=O)C=Cc3ccc(O)cc3)C(O)C2O)C(O)C(O)C1O,train,27
CC1OC(OC2C(C)OC(OC3C(O)C(OC4(COC(=O)C=Cc5ccc(O)cc5)OC(CO)C(O)C4O)OC(CO)C3OC(=O)C=Cc3ccc(O)cc3)C(O)C2O)C(O)C(O)C1O,train,10
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=Cc2ccc(O)cc2)C1O,train,15
CC1OC(OC2C(CO)OC(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(C)C6CCC5(C)C3(C)CC4)C(O)C2O)C(O)C(O)C1O,train,12
CC1OC(OC2C(CO)OC(OC(C(=O)C(O)CO)C(O)CO)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,train,18
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,train,57
CC1OC(OC2C(CO)OC(OC3C=C4CCC5C(CCC6(C)C(c7ccc(=O)oc7)CCC56O)C4(C)CC3)C(O)C2O)C(O)C(O)C1O,train,22
CC1OC(OC2C(CO)OC(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC6(CCC(C)(CO)O6)C(C)C54)C3)C(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O,test,4
CC1OC(OC2C(CO)OC(OC3CCC4(C)C5CCC(C)(C(CO)OC6OC(CO)C(O)C(O)C6O)CC5=CCC4C3(C)C)C(O)C2O)C(O)C(O)C1O,train,19
CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CC(O)C(O)C(C)(CO)C7C(O)CC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,val,71
CC1OC(OC2C(CO)OC(OCC3OC(OC(=O)C45CCC(C)(C)CC4C4=CCC6C7(C)CCC(O)C(C)(C(=O)O)C7CCC6(C)C4(C)CC5)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,train,25
CC1OC(OC2C(CO)OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C2O)C(O)C(O)C1O,train,60
CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3CCC4(C)C(CCC5(C)C4C=CC46OCC7(CCC(C)(C)CC74)C(O)CC56C)C3(C)C)C(O)C2O)C(O)C(O)C1O,test,39
CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3CCC4(C)C(CCC5(C)C4C=CC4=C6CC(C)(C)CCC6(CO)C(O)CC45C)C3(C)C)C(O)C2O)C(O)C(O)C1O,train,111
CC1OC(OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(CO)C(O)CC45C)C3(C)C)C(O)C2O)C(O)C(O)C1O,train,35
CC1OC(OC2C(O)C(C(=O)O)OC(OC3CCC4(C)C(CCC5(C)C4C=CC4=C6CC(C)(C)CC(O)C6(C)CCC45C)C3(C)C)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O,train,17
CC1OC(OC2C(O)C(C(=O)O)OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)CCC45C)C3(C)C)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,19
CC1OC(OC2C(O)C(C(=O)O)OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)CCC45C)C3(C)C)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O,train,18
CC1OC(OC2C(O)C(C)OC(OCC3OC(Oc4c(-c5ccc(O)c(O)c5)oc5cc(O)cc(O)c5c4=O)C(O)C(O)C3O)C2O)C(O)C(O)C1O,train,23
CC1OC(OC2C(O)C(C)OC(OCC3OC(Oc4c(-c5ccc(O)cc5)oc5cc(O)cc(O)c5c4=O)C(O)C(O)C3O)C2O)C(O)C(O)C1O,val,48
CC1OC(OC2C(O)C(CO)OC(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(=O)O)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)C2O)C(O)C(O)C1O,val,13
CC1OC(OC2C(O)C(CO)OC(OCCc3ccc(O)c(O)c3)C2O)C(O)C(O)C1O,train,18
CC1OC(OC2C(O)C(CO)OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C2O)C(O)C(O)C1O,train,57
CC1OC(OC2C(O)C(COC(=O)C=Cc3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(O)C(O)C1O,train,128
CC1OC(OC2C(O)C(COC(=O)C=Cc3ccc(O)c(O)c3)OC(OCCc3ccc(O)c(O)c3)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,train,28
CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1N=C(N)C(=O)O,test,19
CC1OC(OC2C(O)C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC45C)C3(C)C)OC(C(=O)O)C2O)C(O)C(O)C1O,val,84
CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O,val,75
CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,train,25
CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(CO)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(OC2OCC(O)C(O)C2O)C(O)C1O,train,34
CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(COC3OC(CO)C(O)C(O)C3O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O,train,109
CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(COC3OCC(O)(CO)C3O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O,train,108
CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(COC3OCC(O)(CO)C3O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(OC2OCC(O)C(O)C2O)C(O)C1O,train,26
CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(COC3OCC(O)C(O)C3O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O,train,15
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,train,110
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(O)CC65O)C4)OC3C)OC2C)CC(O)C1O,train,34
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,test,43
CC1OC(OC2C(OC(=O)C34C=CC5(C)C(=CCC6C7(C)CCC(OC8OC(C(=O)O)C(O)C(O)C8O)C(C)(C)C7CCC65C)C3CC(C)(C)CC4)OCC(O)C2O)C(O)C(O)C1O,train,1
CC1OC(OC2C(OC(=O)C=Cc3ccc(O)c(O)c3)C(CO)OC(OCCc3ccc(O)c(O)c3)C2OC2OCC(O)C(O)C2O)C(O)C(O)C1O,train,24
CC1OC(OC2C(OC(C#N)c3ccc(O)cc3)OC(CO)C(O)C2O)C(O)C(O)C1O,train,27
CC1OC(OC2C(OC3C(O)C(CO)OC(OC4C=C5CCC6C(CCC7(C)C(c8ccc(=O)oc8)CCC67O)C5(C)CC4)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,train,7
CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5C(=O)C=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O,train,20
CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5C=CC5=C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,train,2
CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C(=O)O)CC(O)C7(C)CCC56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,test,7
CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(=O)C7(C)CCC56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,test,18
CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(=O)C7(C)CCC56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O,train,3
CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,train,20
CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,train,43
CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O,train,25
CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,train,12
CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,val,90
CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)CO)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O,train,9
CC1OC(OC2C(OC3C(OC4CCC5(C)C(CCC6(C)C5CC=C5C7CC(C)(C)CCC7(C(=O)O)CCC56C)C4(C)C)OCC(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,train,40
CC1OC(OC2C(OC3C(OC4CCC5(C=O)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O,train,18
CC1OC(OC2C(OC3C(OC4CCC5(CO)C(CCC6(C)C5CC=C5C7CC(C)(C)CC(O)C7(C)CCC56C)C4(C)C)OC(C(=O)O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O,train,2
CC1OC(OC2C(OC3CC4(C)C(CC(O)C5C(C6(C)CCC(C(C)(C)O)O6)CCC54C)C4(C)CCC(O)C(C)(C)C34)OC(CO)C(O)C2O)C(O)C(O)C1O,train,38
CC1OC(OC2C(OC3CCC4(C)C(=CCC5C4CCC4(C)C5CC5OC6(CCC(COC(=O)CC(C)(O)CC(=O)O)CO6)C(C)C54)C3)OC(CO)C(O)C2O)C(O)C(O)C1O,train,4
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4C=CC4=C6C7(CCC(C)(OC7=O)C6(C)O)CCC45C)C3(C)C)OCC(O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,test,28
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)CCC45C)C3(C)C)OCC(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,train,25
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)CCC45C)C3(C)C)OCC(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O,train,2
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)CCC45C)C3(C)CO)OCC(O)C2O)C(O)C(O)C1O,train,98
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)CCC45C)C3(C)CO)OCC(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,train,67
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)CCC45C)C3(C)CO)OCC(O)C2O)C(O)C(OC2OCC(O)C(O)C2O)C1O,train,31
CC1OC(OC2C(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)O)CCC45CO)C3(C)C)OCC(OC3OC(CO)C(O)C(O)C3O)C2O)C(O)C(O)C1O,train,23
CC1OC(OC2C(OCCc3ccc(O)c(O)c3)OC(CO)C(OC(=O)C=Cc3ccc(O)c(O)c3)C2OC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O,test,23
CC1OC(OC2C(Oc3c(-c4cc(O)c(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O,train,2
CC1OC(OC2C(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)OC(C)C(O)C2O)C(O)C(O)C1O,test,1
CC1OC(OC2C(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O,train,4
CC1OC(OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O,train,21
CC1OC(OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O,train,30
CC1OC(OC2C(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5OC(=O)C=Cc5ccc(O)cc5)cc(O)c4c3=O)OC(CO)C(O)C2O)C(O)C(O)C1O,train,28
CC1OC(OC2C(Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)OC(CO)C(O)C2O)C(O)C(O)C1O,train,83
CC1OC(OC2C(Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O,train,67
CC1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O,val,64
CC1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O,train,199
CC1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)OC(COC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,train,77
CC1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)OC(CO)C(O)C2O)C(O)C(O)C1O,train,6
CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O)c3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O,train,120
CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(CO)C(O)C2O)C(O)C(O)C1O,val,270
CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C2O)C(O)C(O)C1O,train,30
CC1OC(OC2C(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)OC(COC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,train,14
CC1OC(OC2C(Oc3cccc(O)c3C(=O)OCc3ccccc3)OC(CO)C(O)C2O)C(O)C(O)C1O,train,1
CC1OC(OC2C(c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)OC(CO)C(O)C2O)C(O)C(O)C1O,train,164
CC1OC(OC2C(c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)c4c(=O)cc(-c5ccc(O)cc5)oc34)OC(CO)C(O)C2O)C(O)C(O)C1O,val,2
CC1OC(OC2C(c3c(O)cc4oc(-c5ccc(O)c(O)c5)cc(=O)c4c3O)OC(CO)C(O)C2O)C(O)C(O)C1O,train,4
CC1OC(OC2C(c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)OC(C)C(O)C2O)C(O)C(O)C1O,train,24
CC1OC(OC2C(c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)OC(CO)C(O)C2O)C(O)C(O)C1O,train,34
CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(O)C(O)C1OC(=O)C=Cc1ccc(O)cc1,train,6
CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(O)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1O,train,30
CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(O)C(OC(=O)C=Cc2ccc(O)cc2)C1OC(=O)C=Cc1ccc(O)cc1,train,21
CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(O)C(OC(=O)C=Cc2ccccc2)C1O,train,12
CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C1O,train,13
CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(OC(=O)C=Cc2ccc(O)cc2)C(O)C1O,train,34
CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(OC(=O)C=Cc2ccccc2)C(O)C1O,test,25
CC1OC(OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)C(OC(=O)C=Cc2ccccc2)C(OC(=O)C=Cc2ccccc2)C1O,train,15
CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(O)C1O,test,24
CC1OC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)CC(=O)C1=O,train,4
CC1OC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7OC7OC(C(=O)O)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)CC(=O)C1=O,train,3
CC1OC(OC2CC(C)(C)CC3C4=CCC5C6(C)CCC(OC7OC(C(=O)O)C(O)C(O)C7OC7OC(CO)C(O)C(O)C7O)C(C)(CO)C6CCC5(C)C4(C)CCC23C)CC(=O)C1=O,train,5
CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O,train,75
CC1OC(OC2CC3C4(C)CC(O)C(C5(C)CCC(C(C)(C)O)O5)C4(C)CCC34CC43CCC(OC4OCC(O)C(O)C4O)C(C)(C)C23)C(O)C(O)C1O,test,33
CC1OC(OC2CCC(c3ccc4c(c3O)C(=O)C(CC(=O)O)C(=O)C4=O)OC2C)CCC1O,train,2
CC1OC(OC2CCC3(C)C(C2)CC2OC24C3CC(O)C2(C)C(C3=CC(=O)OC3)CCC24O)C(O)C(O)C1O,train,1
CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)C(O)CC45C)C2(C)C)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,train,35
CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC35OCC6(CCC(C)(C)CC63)C(O)CC45C)C2(C)CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,test,151
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,5
CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC3=C5CC(C)(C)CCC5(CO)C(O)CC34C)C2(C)CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,train,172
CC1OC(OC2CCC3(C)C(CCC4(C)C3C=CC3=C5CC(C)(C)CCC5(CO)C(O)CC34C)C2(C)CO)C(OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O,train,60
CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,test,1
CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)CCC34C)C2(C)CO)C(O)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C1O,train,3
CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C(=O)O)C2(C)C)C(O)C(O)C1O,train,25
CC1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)OC5OC(CO)C(O)C(O)C5O)CCC34C)C2(C)CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,test,16
CC1OC(OC2CCC3(C)C(CCC4C3CC(O)C3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O)C(OC2CC(O)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1,train,50
CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(O)C(O)C1O,train,5
CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,test,12
CC1OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,train,9
CC1OC(OC2CCC3(C=NCCc4ccc(F)cc4)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O,train,60
CC1OC(OC2CCC3(C=NCc4cccnc4)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O,train,10
CC1OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,val,5
CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O,train,70
CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1O,train,76
CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)CC(O)C1OC1OC(CO)C(O)C(O)C1O,train,55
CC1OC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(OC3OC(C)C(O)C(O)C3O)C2)C(O)C(O)C1O,train,49
CC1OC(OC2CCC3(C=O)C4CCC5(C)C(c6ccc(=O)oc6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,train,10
CC1OC(OC2CCC3(CO)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,train,141
CC1OC(OC2OC(COc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)C(O)C(O)C2O)C(O)C(O)C1O,train,7
CC1OC(OCC2OC(OC(=O)C=Cc3ccccc3)C(O)C(O)C2O)C(O)C(OC(=O)C=Cc2ccccc2)C1O,test,14
CC1OC(OCC2OC(OC(=O)C=Cc3ccccc3)C(O)C(O)C2O)C(OC(=O)C=Cc2ccccc2)C(O)C1O,train,34
CC1OC(OCC2OC(OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)C(O)C(O)C2O)C(O)C(O)C1O,train,30
CC1OC(OCC2OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(=O)OC6OC(CO)C(O)C(O)C6O)CCC45C)C3(C)CO)C(O)C(O)C2O)C(O)C(O)C1O,train,26
CC1OC(OCC2OC(OCC3(C)C=Cc4c(cc5occ(-c6ccc(O)cc6)c(=O)c5c4O)O3)C(O)C(O)C2O)C(O)C(O)C1O,test,7
CC1OC(OCC2OC(OCC3CCC4CC3C4(C)C)C(O)C(O)C2O)C(O)C(O)C1O,train,5
CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C(O)C1O,train,29
CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(O)C(O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O,train,76
CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(O)C(OC(=O)C=Cc3ccc(O)c(O)c3)C2O)C(O)C(O)C1O,train,43
CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(O)C(OC3OC(C)C(O)C(O)C3O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O,train,70
CC1OC(OCC2OC(OCCc3ccc(O)c(O)c3)C(OC(=O)C=Cc3ccc(O)c(O)c3)C(O)C2O)C(O)C(O)C1O,train,30
CC1OC(OCC2OC(OCCc3ccccc3)C(O)C(O)C2O)C(O)C(O)C1O,train,10
CC1OC(OCC2OC(OCc3ccccc3)C(O)C(O)C2O)C(O)C(O)C1O,train,8
CC1OC(OCC2OC(Oc3c(-c4cc(O)c(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,train,3
CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,train,257
CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,train,1
CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(OC2OCC(O)(CO)C2O)C(O)C1O,train,3
CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2OC(=O)C=Cc2ccc(O)cc2)C(O)C(O)C1O,train,12
CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(OC(=O)C=Cc3ccc(O)cc3)C(OC3OCC(O)C(O)C3O)C2O)C(O)C(O)C1O,train,2
CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,train,34
CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C2O)C(O)C(O)C1O,train,32
CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,train,2
CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(OC5OC(CO)C(O)C(O)C5O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,train,3
CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,train,184
CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,train,35
CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC(=O)C=Cc3ccc(O)cc3)C(OC3OCC(O)C(O)C3O)C2O)C(O)C(O)C1O,train,2
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,train,114
CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,val,113
CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,val,55
CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,train,160
CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(O)C(O)C2OC(=O)C=Cc2ccc(O)cc2)C(O)C(O)C1O,train,10
CC1OC(OCC2OC(Oc3c(-c4ccc(O)cc4)oc4cc(OC5OC(CO)C(O)C(O)C5OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,val,26
CC1OC(OCC2OC(Oc3c(-c4ccc(OC5OC(C)C(O)C(O)C5O)cc4)oc4cc(O)cc(O)c4c3=O)C(OC(=O)C=Cc3ccc(O)cc3)C(O)C2O)C(O)C(O)C1O,train,1
CC1OC(OCC2OC(Oc3c(-c4ccc(OC5OC(CO)C(O)C(O)C5O)cc4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,train,24
CC1OC(OCC2OC(Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,train,50
CC1OC(OCC2OC(Oc3c(-c4cccc(O)c4O)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,train,5
CC1OC(OCC2OC(Oc3c(-c4ccccc4O)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,train,135
CC1OC(OCC2OC(Oc3cc(O)c4c(=O)c(-c5ccc(O)cc5)coc4c3)C(O)C(O)C2O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,train,18
CC1OC(OCC2OC(Oc3cc(O)c4c(=O)c5ccccc5oc4c3)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CC1OC(OCC2OC(Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)C(O)C(O)C2O)C(O)C(O)C1O,train,27
CC1OC(OCC2OC(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)C(O)C(O)C2O)C(O)C(O)C1O,train,6
CC1OC(OCC2OC(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,train,103
CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)c(O)c3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O,train,255
CC1OC(OCC2OC(Oc3cc(O)c4c(c3)OC(c3ccc(O)cc3)CC4=O)C(O)C(O)C2O)C(O)C(O)C1O,train,104
CC1OC(OCC2OC(Oc3cc(O)cc4c3C(=O)C(O)(Cc3ccc(O)cc3)O4)C(O)C(O)C2O)C(O)C(O)C1O,train,24
CC1OC(OCC2OC(Oc3cc4c(O)cc(O)cc4[o+]c3-c3cc(O)c(O)c(O)c3)C(O)C(O)C2O)C(O)C(O)C1O,train,7
CC1OC(OCC2OC(Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)C(O)C(O)C2O)C(O)C(O)C1O,train,11
CC1OC(OCC2OC(Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,test,6
CC1OC(OCC2OC(c3c(O)cc4c(c3O)C(=O)CC(c3ccc(O)cc3)O4)C(O)C(O)C2O)C(O)C(O)C1O,train,31
CC1OC(OCCC(=O)OCC2OC(Oc3ccc(CCN)cc3)C(OC(=O)c3ccccc3N)C(OP(=O)(O)O)C2O)C(O)CC1O,train,2
CC1OC(OP(=O)(O)OP(=O)(O)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(O)C(O)C1O,val,1
CC1OC(OP(=O)(O)OP(=O)(O)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(O)C2O)C(O)C(O)C1O,val,1
CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O,train,151
CC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O,val,11
CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O,train,202
CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,train,13
CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1O,train,32
CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O,train,33
CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,test,27
CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C(O)C1O,train,39
CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(OC2OCC(O)C(O)C2O)C(O)C1O,train,1
CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(O)C(O)C1O,train,13
CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,train,12
CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C(O)C1O,train,3
CC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4OC(COC(=O)C(CC(=O)O)OC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)cc(O)c3c2=O)C(O)C(O)C1O,val,9
CC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O,train,81
CC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(OC(=O)C=Cc2ccc(O)cc2)C1OC(=O)C=Cc1ccc(O)cc1,val,17
CC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,train,3
CC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C(O)C1O,test,33
CC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(C)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(O)C(O)C1O,val,96
CC1OC(Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1O,train,68
CC1OC(Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,val,32
CC1OC(Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)C(O)C(O)C1O,train,59
CC1OC(Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)cc4)oc3c2O)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O,train,129
CC1OC(Oc2cc(O)c3c(=O)c(O)c(-c4ccc(OC5C(CO)OC(OC6C(C)OC(O)C(O)C6O)C(O)C5O)c(O)c4)oc3c2)C(O)C(O)C1O,train,73
CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(O)C(O)C4O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1O,val,28
CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,train,206
CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(C)C(OC5OC(C)C(O)C(O)C5O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,val,2
CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1O,train,134
CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,train,73
CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1O,train,10
CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,train,8
CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)c(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1O,train,2
CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,val,117
CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,train,4
CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(CO)C(OC5OC(CO)C(O)C(O)C5O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,train,35
CC1OC(Oc2cc(O)c3c(=O)c(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,train,3
CC1OC(Oc2cc(O)c3c(=O)c(OC4OCC(O)C(O)C4O)c(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,train,33
CC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2C2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,11
CC1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)c(O)c2)C(=O)C3O)C(O)C(O)C1O,test,21
CC1OC(Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)C(O)C(O)C1O,train,12
CC1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,train,9
CC1OC(Oc2ccc(-c3coc4cc(OC5OC(C)C(O)C(O)C5O)cc(O)c4c3=O)cc2)C(O)C(O)C1O,train,12
CC1OC(Oc2ccc(-c3coc4cc(OC5OC(C)C(O)C(O)C5O)ccc4c3=O)cc2)C(O)C(O)C1O,train,22
CC1OC(Oc2ccc([N+](=O)[O-])cc2Cl)C(O)C(O)C1O,train,2
CC1OC(Oc2ccc3ccc(=O)oc3c2-c2c(O)ccc3cc(Oc4ccc5ccc(=O)oc5c4)c(=O)oc23)C(O)C(O)C1O,train,27
CC1OC(Oc2ccccc2-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)C(O)C(O)C1O,train,8
CC1OC(c2c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)C(O)C(O)C1O,train,34
CC1OC(c2c(O)cc3oc(-c4ccc(O)c(O)c4)cc(=O)c3c2O)C(OC2OC(C)C(O)C(O)C2O)C(=O)C1O,train,1
CC1OC(c2c(O)cc3oc(-c4ccc(O)cc4)cc(=O)c3c2O)C(OC2OC(C)C(O)C(O)C2O)C(=O)C1O,train,10
CC1OC(c2ccc3c(c2O)C(=O)C2=C(C3=O)C3(O)C(=O)CC(C)(O)CC3(O)C=C2)CC(O)C1O,train,1
CC1OC(c2ccc3c(c2O)C(=O)c2ccc(CC(C)(O)CC(=O)O)c(O)c2C3=O)CC(O)C1O,train,4
CC1OC(c2ccc3c(c2O)C(=O)c2ccc4c(c2C3=O)C(=O)CC(C)(O)C4)CC(O)C1O,val,1
CC1OC(c2ccc3c(c2O)C(=O)c2ccc4c(c2C3=O)C(=O)CC(C)(O)C4)CCC1N(C)C,test,3
CC1OC(c2cccc(O)c2O)=NC1C(=O)NCCCN(CCCNC(=O)c1cccc(O)c1O)C(=O)C1N=C(c2cccc(O)c2O)OC1C,train,2
CC1OC(c2cccc(O)c2O)=NC1C(=O)NCCCNC(=O)c1cccc(O)c1O,train,1
CC1OC(n2c(C3=Nc4ccc(Cl)cc4C3=O)c(O)c3cc(Cl)ccc32)C(O)C(O)C1N,train,1
CC1OC(n2c3ccc(Cl)cc3c3ccc4c5cc(Cl)ccc5[nH]c4c32)C(O)C(O)C1O,train,2
CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O,train,7
CC1OC(n2ccc(NC(=O)c3ccc(N)cc3)nc2=O)CC(O)C1OC1CC(O)C(N(C)C)C(O)C1O,train,4
CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,test,33
CC1OC(n2cnc3c(N)ncnc32)CC1O,test,2
CC1OC12C(=O)OC1CCN(C)CC=C(COC(=O)C(C)(O)C2C)C1=O,train,39
CC1OC1P(=O)(O)O,train,1
CC1OC2(C(C)C(O)C1C)C(C)C1OC(=O)C2(C)C(=O)C1C,train,1
CC1OC2(CS1)CN1CCC2CC1,train,3
CC1OC2CC(=O)OC2C2=C1C(=O)c1c(O)c(-c3cc(O)c4c(c3O)C(=O)C3=C(C4=O)C4OC(=O)CC4OC3C)cc(O)c1C2=O,val,4
CC1OC2CC(=O)OC2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)C1CC(O)C3(O)C(C)O1,train,3
CC1OC2CC(=O)OC2C2=C1C(=O)c1c(O)c3c(c(O)c1C2=O)C1CC(OC2CCC(O)C(C)O2)C3(O)C(C)O1,train,2
CC1OC2CC(=O)OC3(C2)C(O)c2cccc(O)c2C(O)C13O,train,2
CC1OC2CC13CCCN1CCc4c(n2c2ccccc42)C13,train,1
CC1OC2OC(=O)C3(C)CC4=C(CO)C5=C(CC(=O)C4(C)C(C1=O)C23)C(C)(C)OC(=O)C5,train,27
CC1OC2OC(=O)C3(C)CC4C5(CO5)C5=CC(=O)OC(C)(C)C5=CC(=O)C4(C)C(C1=O)C23,train,1
CC1OC2OC3C(C)OC(c4ccc5c(c4O)C(=O)c4ccc(CC(C)(O)CC(=O)O)c(O)c4C5=O)CC3OC2CC1=O,train,7
CC1OC=C2C(=O)N3CCc4c([nH]c5ccccc45)C3CC2C1C=O,train,3
CC1OCC2(c3cc(NC(=O)c4cnc(C(F)F)cn4)ccc3F)N=C(N)SCC12,train,9
CC1OCC2C(CC3c4[nH]c5ccccc5c4CC2N3C)C1CO,train,1
CC1OCC2C3CC(=O)C4(CCN(C)CC13)c1ccccc1NC24,train,2
CC1OCC2C3CC4(O)N(CCC45c4ccccc4N(C(=O)CO)C25)CC13,train,4
CC1OCC2OC(O)C(O)C(O)C2O1,train,10
CC1Oc2c(c(O)c3c(c2C(CC(=O)O)c2ccccc2)OC(C)(C)C=C3)C(=O)C1C,train,38
CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21,val,6
CC1Oc2ccc(S(=O)(=O)N3CCOc4ccccc43)cc2NC1=O,train,5
CC1Oc2ccccc2OC1C(=O)Nc1ccc2c(c1)N(C)S(=O)(=O)N2C,test,10
CC1c2cccc(CCC(C)(C)O)c2CC(CO)N1C(=O)Cc1c(Cl)cccc1Cl,test,6
CC1c2cccc(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C21,train,75
CC1c2ccccc2CCN1c1ssc(=O)c1Cl,train,5
CC1c2cnccc2CC2c3[nH]c4ccccc4c3CC[N+]12C,train,8
CC1n2c(=O)c(C(=O)c3nn[nH]n3)c(O)c3cccc(c32)C1(C)C,train,4
CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1,train,2
CC=C(C(=O)OC)C1CC2OC(=O)C1(CO)C13CCN(C)C21N(C)c1ccccc13,train,1
CC=C(C)C(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,train,1
CC=C(C)C(=O)O,train,3
CC=C(C)C(=O)OC(=O)C(C)=CC,train,2
CC=C(C)C(=O)OC(C(O)c1cc2ccc(=O)oc2cc1OC)C(C)(C)O,val,134
CC=C(C)C(=O)OC(C)(C)C(O)COc1c2occc2cc2ccc(=O)oc12,train,43
CC=C(C)C(=O)OC(C)(C)C1Cc2c(ccc3ccc(=O)oc23)O1,train,33
CC=C(C)C(=O)OC(C)(C)C1Cc2cc3ccc(=O)oc3cc2O1,train,11
CC=C(C)C(=O)OC(C)(C)C1Oc2ccc3ccc(=O)oc3c2C1O,train,1
CC=C(C)C(=O)OC(COc1c2ccoc2cc2oc(=O)ccc12)C(C)(C)O,val,11
CC=C(C)C(=O)OC(COc1c2occc2c(OC)c2ccc(=O)oc12)C(C)(C)O,train,25
CC=C(C)C(=O)OC(COc1c2occc2cc2ccc(=O)oc12)C(C)(C)O,train,40
CC=C(C)C(=O)OC(c1cc2ccc(=O)oc2cc1OC)C(O)C(C)(C)O,train,17
CC=C(C)C(=O)OC1C(=O)C(CO)=CC(OC(C)=O)C1C(C)C,train,8
CC=C(C)C(=O)OC1C(=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,val,19
CC=C(C)C(=O)OC1C(C)=C2C(C1OC(=O)CCCCCCC)C(C)(OC(C)=O)CC(OC(=O)CCC)C1(O)C2OC(=O)C1(C)O,train,18
CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(=CC(CO)C(O)C12O)C1C(CC3C)C1(C)C,train,24
CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(=CC(COC(C)=O)C(O)C12O)C1C(CC3C)C1(C)C,train,15
CC=C(C)C(=O)OC1C(C)=CC23C(=O)C(=CC4COC(C)(C)OC4C12O)C1C(CC3C)C1(C)C,train,10
CC=C(C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C,test,12
CC=C(C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)CC,train,17
CC=C(C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O,val,18
CC=C(C)C(=O)OC1C(C)C2(O)C3=C(CC(CO)=CC2C2C(C)(C)C12OC(=O)C(C)CC)C(=O)C(C)C3,train,4
CC=C(C)C(=O)OC1C(C)C2(O)C3=C(CC(CO)=CC2C2C(C)(C)C12OC(C)=O)C(=O)C(C)C3,test,18
CC=C(C)C(=O)OC1C(O)C2(CO)C(O)CC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2CC1(C)C,train,44
CC=C(C)C(=O)OC1C(O)c2c(ccc3ccc(=O)oc23)OC1(C)C,train,16
CC=C(C)C(=O)OC1C(OC(=O)CC(C)C)c2c(ccc3ccc(=O)oc23)OC1(C)C,train,187
CC=C(C)C(=O)OC1C(OC(=O)c2ccccc2N)OC(CO)C(O)C1OP(=O)(O)O,train,2
CC=C(C)C(=O)OC1C(OC(=O)c2ccccc2N)OC(COC(=O)C(N)Cc2ccccc2)C(O)C1OP(=O)(O)O,train,2
CC=C(C)C(=O)OC1C(OC(=O)c2cccnc2)OC(COC(=O)c2ccccc2)C(O)C1OP(=O)(O)O,train,2
CC=C(C)C(=O)OC1C(OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,train,55
CC=C(C)C(=O)OC1C(OC2(COC(=O)CC(C)C)OC(COC(=O)C(C)C)C(OC(C)=O)C2O)OC(COC(C)=O)C(O)C1O,val,9
CC=C(C)C(=O)OC1C(OC2(COC(=O)CC(C)C)OC(COC(=O)C(C)CC)C(OC(C)=O)C2O)OC(COC(C)=O)C(O)C1O,val,13
CC=C(C)C(=O)OC1C(OP(=O)(O)O)C(O)C(CO)OC1n1ccc2ccccc21,train,2
CC=C(C)C(=O)OC1C(OP(=O)(O)O)C(O)C(COC(=O)c2ccccc2)OC1n1ccc2ccccc21,train,2
CC=C(C)C(=O)OC1C(OP(=O)(O)O)C(O)C(COC(=O)c2ccccc2N)OC1n1ccc2ccccc21,train,2
CC=C(C)C(=O)OC1C(OP(=O)(O)O)C(O)C(COC(=O)c2cccnc2)OC1n1ccc2ccccc21,train,2
CC=C(C)C(=O)OC1C(Oc2ccc(C(O)CN)cc2)OC(COC(=O)c2ccc[nH]2)C(O)C1OP(=O)(O)O,val,1
CC=C(C)C(=O)OC1C(Oc2ccc(C(O)CN)cc2)OC(COC(=O)c2ccccc2N)C(O)C1OP(=O)(O)O,train,1
CC=C(C)C(=O)OC1C(Oc2ccc(CCN)cc2)OC(CO)C(O)C1OP(=O)(O)O,val,2
CC=C(C)C(=O)OC1C(Oc2ccc(CCN)cc2)OC(COC(=O)c2ccc[nH]2)C(O)C1OP(=O)(O)O,train,2
CC=C(C)C(=O)OC1C(Oc2ccc(CCN)cc2)OC(COC(=O)c2ccccc2)C(O)C1OP(=O)(O)O,train,1
CC=C(C)C(=O)OC1C(Oc2ccc(CCN)cc2)OC(COC(=O)c2ccccc2N)C(O)C1OP(=O)(O)O,train,2
CC=C(C)C(=O)OC1C2(C)CC3(O)C1(O)C1OC4(C(C)=CC)OC15C1=CC(=O)OC(c6ccoc6)C1(C)C(OC(C)=O)CC5(O4)C3(C)C2CC(=O)OC,train,1
CC=C(C)C(=O)OC1C2(C)CC3(O)C1(O)C1OC4(C(C)C)OC15C1=CC(=O)OC(c6ccoc6)C1(C)C(OC(C)=O)CC5(O4)C3(C)C2CC(=O)OC,train,1
CC=C(C)C(=O)OC1C2(C)CC3(O)C1(O)C1OC4(C(C)C)OC15C1=CC(=O)OC(c6ccoc6)C1(C)CCC5(O4)C3(C)C2C(OC(C)=O)C(=O)OC,train,1
CC=C(C)C(=O)OC1C2(C)CC3(O)C1(O)C1OC4(C(C)CC)OC15C1=CC(=O)OC(c6ccoc6)C1(C)C(OC(C)=O)CC5(O4)C3(C)C2CC(=O)OC,train,1
CC=C(C)C(=O)OC1C2(C)CC3(O)C1(O)C1OC4(C(C)CC)OC15C1=CC(=O)OC(c6ccoc6)C1(C)CCC5(O4)C3(C)C2C(OC(C)=O)C(=O)OC,train,1
CC=C(C)C(=O)OC1C2(O)CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C(C)(C2=O)C(C(OC(C)=O)C(=O)OC)C1(C)C,val,7
CC=C(C)C(=O)OC1C2C(CC(C)C3=CCC(=O)C31C)OC(=O)C2C,val,2
CC=C(C)C(=O)OC1C2C3(C)CCC(OC4CC(OC)C(OC5OC(C)C(O)C(OC)C5O)C(C)O4)CC3CCC23OC32CCC(C(C)=O)C2(C)C1OC(=O)C(C)=CC,train,6
CC=C(C)C(=O)OC1C2C3(C)CCC(OC4CC(OC)C(OC5OC(C)C(O)C(OC)C5O)C(C)O4)CC3CCC23OC32CCC(C(C)=O)C2(C)C1OC(C)=O,train,87
CC=C(C)C(=O)OC1C2OC2C2(CO2)C2C3OC(=O)C(C)C3CCC12C,train,1
CC=C(C)C(=O)OC1C=C(C)CC(=O)C2(C)CCC(O)(C(C)C)C12,train,27
CC=C(C)C(=O)OC1C=C(C)CC(OC(=O)c2ccc(O)cc2)C2C1(C)CCC2(O)C(C)C,val,26
CC=C(C)C(=O)OC1C=C(CO)C(=O)C(OC(=O)C(C)=CCO)C1C(C)C,train,31
CC=C(C)C(=O)OC1C=C(CO)C(=O)C(OC(C)=O)C1C(C)C,train,13
CC=C(C)C(=O)OC1C=C2C3C(C)C(C)C(OC(=O)C(C)C(C)O)CC3(C)CCC2(C)C2(C)CC(OC(C)=O)C3C(C)(C)C(=O)C(O)CC3(C)C12,train,1
CC=C(C)C(=O)OC1C=CC(=O)OC1C=CC(O)C(C)O,train,30
CC=C(C)C(=O)OC1CC(OC(=O)C(C)=CC)C2(C)C3=C(C)CC(=O)C2C3C1(C)C,train,2
CC=C(C)C(=O)OC1CC(OC(=O)CC(C)C)C2(C)C3=C(C)CC(=O)C2C3C1(C)C,train,2
CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C(=O)OC)COC3C2C12COC(O)(C(=O)OC)C2C(C)(C12OC1(C)C1CC2OC2OC=CC21O)C3O,train,14
CC=C(C)C(=O)OC1CC(OC(C)=O)C2(C)COC3C4OC5CC(c6ccoc6)C(C)=C5C4(C)C(CC(=O)OC)C1(C)C32,test,1
CC=C(C)C(=O)OC1CC2(C)OC2C(OC(C)=O)C2(C)CCC(O)(C(C)C)C12,train,3
CC=C(C)C(=O)OC1CC2(COC(C)=O)OC2C=CC2(C)OC2C2OC(=O)C(COC(C)=O)=C12,train,4
CC=C(C)C(=O)OC1CC2C(=C1C)C1OC(=O)C(C)(O)C1(O)C(OC(=O)CCC)CC2(C)OC(C)=O,train,2
CC=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,7
CC=C(C)C(=O)OC1CCC(=O)OC1C=CC(O)C(C)O,train,6
CC=C(C)C(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCCCCC)CCC32)C1,train,27
CC=C(C)C(=O)OC1CCC2(C)C3CCC4C5(O)CC(O)C6(O)C(CN7CC(C)CCC7C6(C)O)C5(O)CC42OC13O,train,23
CC=C(C)C(=O)OC1CCC2CC3(O)OC(=O)C(C)=C3CC2(C)C1C,val,3
CC=C(C)C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)O)C(C)(C)O)C12,train,7
CC=C(C)C(=O)OC1CCN2CC=C(COC(=O)C(O)(C(C)OC)C(C)(C)O)C12,train,6
CC=C(C)C(=O)OC1CC[N+]2([O-])CC=C(COC(=O)C(O)(C(C)O)C(C)(C)O)C12,test,13
CC=C(C)C(=O)OC1CC[N+]2([O-])CC=C(COC(=O)C(O)(C(C)OC)C(C)(C)O)C12,train,12
CC=C(C)C(=O)OC1Cc2c(ccc3ccc(=O)oc23)OC1(C)C,train,53
CC=C(C)C(=O)OC1Cc2cc3ccc(=O)oc3cc2OC1(C)C,train,68
CC=C(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1O,val,24
CC=C(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O,train,75
CC=C(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)C(C)=CC,train,8
CC=C(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)C=C(C)C,train,13
CC=C(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC1C(C)(C)OC(=O)CC(C)C,train,20
CC=C(C)C(=O)OC1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)CC(C)C1(C)O,val,108
CC=C(C)C(=O)OC1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)CC(C)C1C,train,28
CC=C(C)C(=O)OC1c2cc3c(c4c2C2(CO4)C(=O)C(OC)=C(OC)C=C2CC(C)C1C)OCO3,train,4
CC=C(C)C(=O)OC1c2cc3ccc(=O)oc3cc2OC(C)(C)C1OC(=O)C(C)=CC,train,29
CC=C(C)C(=O)OCC(=CC)C(=O)O,train,1
CC=C(C)C(=O)OCC(=CC)C(=O)OC(CC)c1ccc(OC)c(OC)c1,train,7
CC=C(C)C(=O)OCC(=CC)C(=O)OCC=Cc1ccc(OC)cc1,train,13
CC=C(C)C(=O)OCC(CCO)CCC1(C)C(C)CCC2(CO)C(COC(=O)CCC(=O)O)=CCCC21,train,11
CC=C(C)C(=O)OCC1OC(O)C(OC(=O)C(C)=CC)C(OP(=O)(O)O)C1O,train,1
CC=C(C)C(=O)OCC1OC(OC(=O)c2ccccc2)C(O)C(OP(=O)(O)O)C1O,train,1
CC=C(C)C(=O)OCC1OC(OC(=O)c2ccccc2N)C(OC(=O)CC(C)C)C(OP(=O)(O)O)C1O,train,1
CC=C(C)C(=O)OCC1OC(OC(=O)c2ccccc2N)C(OC(=O)c2cccnc2)C(OP(=O)(O)O)C1O,train,2
CC=C(C)C(=O)OCC1OC(OC(=O)c2cccnc2)C(OC(=O)c2ccccc2)C(OP(=O)(O)O)C1O,train,2
CC=C(C)C(=O)OCC1OC(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OP(=O)(O)O)C1O,val,2
CC=C(C)C(=O)OCC1OC(OC2C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)OC(COC(=O)C(C)=CC)C(O)C2O)C(O)C(O)C1O,train,9
CC=C(C)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,12
CC=C(C)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,train,8
CC=C(C)C(=O)OCC1OC(OC2OC(CO)C(OC(=O)C(C)=CC)C(O)C2OC2OC(CO)C(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,train,9
CC=C(C)C(=O)OCC1OC(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O,train,16
CC=C(C)C(=O)OCC1OC(Oc2ccc(C(O)CN)cc2)C(OC(=O)c2ccccc2N)C(OP(=O)(O)O)C1O,train,1
CC=C(C)C(=O)OCC1OC(Oc2ccc(CCN)cc2)C(OC(=O)c2ccc[nH]2)C(OP(=O)(O)O)C1O,train,2
CC=C(C)C(=O)OCC1OC(n2c(=O)[nH]c(=O)c3[nH]c(=O)[nH]c32)C(O)C(O)C1O,train,1
CC=C(C)C(=O)OCC1OC(n2ccc3ccccc32)C(O)C(O)C1O,train,1
CC=C(C)C(=O)OCC1OC(n2ccc3ccccc32)C(O)C(OP(=O)(O)O)C1O,train,2
CC=C(C)C(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccc[nH]2)C(OP(=O)(O)O)C1O,train,2
CC=C(C)C(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2cccnc2)C(OP(=O)(O)O)C1O,train,2
CC=C(C)C(=O)OCC1OC(n2cnc3[nH]c(NC)nc(=O)c32)C(O)C(OP(=O)(O)O)C1O,train,1
CC=C(C)C(=O)OCC1OC(n2cnc3c(=N)n(C)cnc32)C(O)C(OP(=O)(O)O)C1O,train,2
CC=C(C)C(=O)OCC1OC(n2cnc3c(=O)[nH]c(NC)nc32)C(O)C(OP(=O)(O)O)C1O,train,2
CC=C(C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)CC(C)(O)C(C)C2,train,49
CC=C(C)C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O,train,1
CC=C(C)C(O)C(C)C=C(C)C=CCC(C)=CCc1[nH]c(OC)c(OC)c(=O)c1C,train,2
CC=C(C)C(O)C(C)C=C(C)C=CCC(C)=CCc1nc(OC)c(OC)c(OC2OC(C)C(O)C(O)C2O)c1C,train,11
CC=C(C)C(O)C(C)C=C(C)C=CCC(C)=CCc1oc(OC)c(C)c(=O)c1C,test,1
CC=C(C)C(OC)C(C)C=C(C)C=CCC(C)=CCc1[nH]c(OC)c(OC)c(=O)c1C,train,1
CC=C(C)C(OC1OC(CO)C(O)C(O)C1O)C(C)C=C(C)C=CCC(C)=CCc1[nH]c(OC)c(OC)c(=O)c1C,val,1
CC=C(C)C1C(C)=CC2C(O)CCC(C)C2C1=CC=CCC(=O)O,test,1
CC=C(C)C1C=CC2CC(C)CC(C)C2C1C(=O)c1c(O)[nH]c(CC(C)(O)C(=O)O)c1O,train,10
CC=C(C)C=C(C)C(O)C(C)C=C(C)C=CCC(C)=CCc1[nH]c(OC)c(OC)c(=O)c1C,train,1
CC=C(C)CC(C)CC(C)C1OC(=O)C=CC1OC(=O)C=CC(C)=CC(CO)CCO,train,17
CC=C(C)CC(C=C(C)C(O)C(C)C=C(C)C(O)C(C)C=CC(O)CCCC(=O)C(O)C(=O)O)C(=O)O,train,7
CC=C(C)CCC(=O)N=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O,val,1
CC=C(C)c1c(Cl)c(O)c(C)c2c1Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,val,8
CC=C(C)c1c(Cl)c(O)c(C)c2c1Oc1cc(O)c(Cl)c(C)c1C(=O)O2,train,8
CC=C(C)c1c2c(c(C)c(O)c1C(=O)O)OC(=O)c1c(C)cc(O)cc1O2,train,7
CC=C(C)c1cc(O)c(C)c2c1Oc1cc(O)c(Cl)c(C)c1C(=O)O2,train,9
CC=C(C)c1cc(O)c(C)c2c1Oc1cc(O)cc(C)c1C(=O)O2,train,6
CC=C(C)c1cc(OC)c(C)c2c1Oc1c(CO)c(O)cc(C(C)=CC(=O)O)c1C(=O)O2,train,31
CC=C(C1=CC(=O)C(OC)=C(OC)C1=O)c1ccccc1,train,6
CC=C(C1=CC(=O)C(OC)=CC1=O)c1ccc(O)cc1,train,51
CC=C(C1=CC(=O)C(OC)=CC1=O)c1ccc(OC)cc1,train,12
CC=C(C1=CC(=O)C=CC1=O)c1ccccc1,train,1
CC=C(C=C(C)C=C(C)C=CC=C(C)C(=O)C12OC1C(O)(CCO)NC2=O)C(=O)OC,train,2
CC=C(C=C(C)C=CC=CC=C(C)C(=O)C12OC1C(O)(CCO)NC2=O)C(=O)OC,train,9
CC=C(C=C(C)C=CC=CCC(C)C(O)C(O)C(N)=O)C(=O)OC,val,2
CC=C(C=O)C1CC2c3[nH]c4ccccc4c3CCN2C=C1C(=O)OC,train,2
CC=C(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C,train,81
CC=C(CO)C(CC(=O)O)CC(=O)O,train,1
CC=C(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,train,21
CC=C1C(=O)C=CC1CCC(=O)CCCCCCCC(=O)O,train,1
CC=C1C(=O)C=CC1CCC(O)CCCCCCCC(=O)O,train,2
CC=C1C(=O)CC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,test,73
CC=C1C(=O)N2CCc3c4n(c5ccccc35)C(CO)C1CC42,test,1
CC=C1C(=O)OC23C=CC4C(C(=O)OC)=COC(OC12)C43,val,16
CC=C1C(=O)OCC2C3Cc4c(n(C)c5ccccc45)C(CC12)N3,val,1
CC=C1C(C(C)=O)CCN2CCc3c([nH]c4ccccc34)C12,train,1
CC=C1C(C)C(=O)C(C)CC12C(=O)CCC2C(=O)O,train,5
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CC(=O)OCC1C(C)C(OC(=O)CC2C(C(=O)OC)=COC(OC3OC(CO)C(O)C(O)C3O)C2=CC)CC1C(CO)CO,train,10
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,train,13
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)O)C1CC(=O)OCCc1ccc(O)cc1,train,11
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)O,train,5
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OC,val,11
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OC1OC(CO)C(O)C(O)C1O,train,28
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1C(C)C(O)CC1C(CO)CO,train,14
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1OC(OC23COC(c4ccc(O)c(OC)c4)C2COC3c2ccc(O)c(OC)c2)C(O)C(O)C1O,train,15
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1OC(OCCc2ccc(O)cc2)C(O)C(O)C1O,train,202
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCC1OC(Oc2c(OC)cc(C=CCO)cc2OC)C(O)C(O)C1O,train,1
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)c(O)c1,val,248
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(OC(=O)CC2C(C(=O)OC)=COC(OC3OC(CO)C(O)C(O)C3O)C2=CC)cc1,train,8
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OCCc2ccc(O)cc2)C1CC(=O)OCCc1ccc(O)cc1,train,15
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)OC3CC(C(C)CO)C(COC(=O)CC21)C3C,val,15
CC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C2C(=O)OCCc3ccc(O)c(c3)Oc3ccc(cc3)CCOC(=O)CC21,test,32
CC=C1C(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)OC=C(C(=O)OC)C1CC(=O)OCCc1ccc(O)cc1,train,17
CC=C1C2=CC(=O)OCC3C(C)C(CC3C(C)CO)OC(=O)C2=COC1OC1OC(CO)C(O)C(O)C1O,train,1
CC=C1C2C=C(C)CC1(N)c1ccc(=O)[nH]c1C2,train,174
CC=C1C2C=C(C)CC1(NC)c1ccc(=O)[nH]c1C2,train,2
CC=C1C2CCN3CCC4(C(=Nc5ccccc54)C2C(=O)OC)C13,val,1
CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN(C)CCC(OC1=O)C2=O,train,23
CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC1=O)C23,train,94
CC=C1CC(C)C(C)(O)C(=O)OCC2=CC[N+]3([O-])CCC(OC1=O)C23,train,31
CC=C1CC(C)C(C)(O)C(=O)OCC2CCN3CCC(OC1=O)C23,train,30
CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23,train,49
CC=C1CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3([O-])CCC(OC1=O)C23,val,9
CC=C1CC2(CO)OC2(C)C(=O)OCC2=CCN3CCC(OC1=O)C23,train,31
CC=C1CC2(CO)OC2(C)C(=O)OCC2=CC[N+]3([O-])CCC(OC1=O)C23,train,9
CC=C1CC2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1,train,10
CC=C1CN(C)C2CC3(C(=O)N(OC)c4ccccc43)C3CC1C2CO3,train,21
CC=C1CN(C)C2Cc3c([nH]c4ccccc34)C(=O)CC1C2C(=O)OC,train,6
CC=C1CN(C)C2Cc3c([nH]c4ccccc34)C(S)CC1C2C(=O)OC,train,1
CC=C1CN(C)C2Cc3c([nH]c4ccccc34)C(SC3CC4C(=CC)CN(C)C(Cc5c3[nH]c3ccccc53)C4C(=O)OC)CC1C2C(=O)OC,train,2
CC=C1CN(C)C2Cc3c([nH]c4ccccc34)C(c3c(OC)ccc4[nH]c5c(c34)CCN3CC4CC(CC)C3C5C4)CC1C2C(=O)OC,train,1
CC=C1CN(C)C2Cc3c([nH]c4ccccc34)C(c3c(OC)ccc4c5c([nH]c34)C3(C(=O)OC)CC4CC(C(C)=O)C3N(CC5)C4)CC1C2(CO)C(=O)OC,train,1
CC=C1CN(C)C2Cc3c([nH]c4ccccc34)C(c3c(OC)ccc4c5c([nH]c34)C3(C(=O)OC)CC4CC(C(C)O)C3N(CC5)C4)CC1C2(CO)C(=O)OC,test,1
CC=C1CN(C)C2Cc3c([nH]c4ccccc34)C(c3cc4[nH]c5c(c4cc3OC)CCN3CC4CC(C(C)O)C3C5(C(=O)OC)C4)CC1C2C(=O)OC,train,2
CC=C1CN(C)C2Cc3c([nH]c4ccccc34)C(c3cc4[nH]c5c(c4cc3OC)CCN3CC4CC(CC)C3C5(C(=O)OC)C4)CC1C2C(=O)OC,train,58
CC=C1CN(C)C2Cc3c([nH]c4ccccc34)C(c3cc4[nH]c5c(c4cc3OC)CCN3CC4CC5C3C(C(C)O)C4)CC1C2C(=O)OC,train,1
CC=C1CN(C)C2Cc3c([nH]c4ccccc34)C(c3cc4c(cc3OC)C3(O)CCN5CC6CC(CC)C5C(C6)C3=N4)CC1C2C(=O)OC,train,1
CC=C1CN(C)C2Cc3c([nH]c4ccccc34)C(c3cc4c5c([nH]c4cc3OC)C3(C(=O)OC)CC4CC(C(C)=O)C3N(CC5)C4)CC1C2(CO)C(=O)OC,train,1
CC=C1CN(C)C2Cc3c([nH]c4ccccc34)C(c3cc4c5c([nH]c4cc3OC)C3(C(=O)OC)CC4CC(C(C)O)C3N(CC5)C4)CC1C2(CO)C(=O)OC,train,1
CC=C1CN(C)C2Cc3c([nH]c4ccccc34)C(c3ccc4c5c([nH]c4c3)C3CC4CC(CC)C3N(CC5)C4)CC1C2C(=O)OC,val,1
CC=C1CN(C)C2Cc3c(n(C)c4ccccc34)C(=O)CC1C2C(=O)OC,train,2
CC=C1CN(C)CC2(C(=O)OC)Cc3c([nH]c4ccccc34)C(=O)CC12,train,4
CC=C1CN(C)CC2Cc3c([nH]c4ccccc34)C(=O)CC12,test,3
CC=C1CN(C)CCC23C(=O)CC1C1COC(=O)C(O)N(c4ccccc42)C13,train,1
CC=C1CN(C)CCC23C(=O)CC1C1COC(OC)C(=O)N(c4ccccc42)C13,train,1
CC=C1CN2C(C3C(=O)N4c5ccccc5C56CCN7CC8=CCOC3C(C8CC75)C46)CC34c5ccccc5N5C(=O)C=CC(C1CC23)C54,train,2
CC=C1CN2C(C3C(=O)N4c5ccccc5C56CCN7CC8=CCOC3C(C8CC75)C46)CC34c5ccccc5N5C(=O)CC=C(C1CC23)C54,test,2
CC=C1CN2C(C3C=C4C5CC6N(CCC67c6ccccc6N(C3=O)C47)CC5=CCO)CC34c5ccccc5N5C(=O)C=CC(C1CC23)C54,train,2
CC=C1CN2C(OC)CC34C(=Nc5ccccc53)C2CC1C4C(=O)OC,train,2
CC=C1CN2C3CC1C(C(=O)OC)C2Cc1c3[nH]c2ccccc12,train,1
CC=C1CN2C3CC1C(C=O)(C(=O)OC)C2Cc1c3[nH]c2ccccc12,test,1
CC=C1CN2C3CC1C(C=O)C2Cc1c3[nH]c2ccccc12,train,1
CC=C1CN2C3CC1C(CO)(C(=O)OC)C2Cc1c3[nH]c2ccccc12,train,6
CC=C1CN2C3CC1C(CO)(C(=O)OC)C2Cc1c3n(C)c2ccc(OC)cc12,train,1
CC=C1CN2C3CC1C(CO)(C(=O)OC)C2Cc1c3n(C)c2ccccc12,train,3
CC=C1CN2C3CC1C(CO)C2Cc1c3[nH]c2cc(OC)ccc12,train,28
CC=C1CN2C3CC1C(CO)C2Cc1c3[nH]c2ccccc12,train,16
CC=C1CN2C3CC1C(CO)C2Cc1c3n(C)c2cc(CC(C(C)=O)C3CC4c5c(c6ccccc6n5C)CC(C3CO)N4C)c(OC)cc12,train,1
CC=C1CN2C3CC1C(CO)C2Cc1c3n(C)c2ccc(OC)cc12,val,1
CC=C1CN2C3CC1C1(C(=O)OC)C2CC2(c4cc(O)ccc4N(C)C32)C1OC(=O)c1cc(OC)c(OC)c(OC)c1,train,2
CC=C1CN2C3CC1C1(C(=O)OC)C2CC2(c4ccccc4N(C)C32)C1O,train,1
CC=C1CN2C3CC1C1(C(=O)OC)C2CC2(c4ccccc4N(C)C32)C1OC(=O)C=Cc1cc(OC)c(OC)c(OC)c1,test,1
CC=C1CN2C3CC1C1(C(=O)OC)C2CC2(c4ccccc4N(C)C32)C1OC(C)=O,train,1
CC=C1CN2C3CC1C1(C(=O)OC)C2CC2(c4ccccc4NC32)C1O,train,29
CC=C1CN2C3CC1C1COC(c4c3[nH]c3cc(OC)ccc43)C12,train,27
CC=C1CN2C3CC45c6cccc(OC)c6N(C)C4C2CC1C3C5O,train,1
CC=C1CN2C3CC45c6ccccc6N(C)C4C2CC1C3C5O,train,1
CC=C1CN2C3CC45c6ccccc6N(C)C4C2CC1C3C5OC(=O)c1cc(OC)c(OC)c(OC)c1,train,4
CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5(CO)C(=O)OC,train,1
CC=C1CN2C3CC45c6ccccc6NC4(O3)C2CC1C5C(=O)OC,test,31
CC=C1CN2CCC1C(CO)(C(=O)OC)c1[nH]c3ccccc3c1C2,train,2
CC=C1CN2CCC1C(COC(C)=O)(C(=O)OC)c1[nH]c3ccccc3c1C2,val,1
CC=C1CN2CCC34C(=Nc5c(O)cccc53)C(C=O)C1CC24,train,18
CC=C1CN2CCC34C(=Nc5ccc(OC)cc53)C2CC1C4(CO)C(=O)OC,train,19
CC=C1CN2CCC34C(=Nc5ccccc53)C(C(=O)OC)C1CC24,train,3
CC=C1CN2CCC34C(=Nc5ccccc53)C(C=O)C1CC24,train,5
CC=C1CN2CCC34C(=Nc5ccccc53)C(CN3c5ccccc5C56CCN7CCCC8(CCC35C(C(=O)OC)C8)C76)C1CC24,train,1
CC=C1CN2CCC34C(=Nc5ccccc53)C2CC1C4(C=O)C(=O)OC,train,1
CC=C1CN2CCC34C(=Nc5ccccc53)C2CC1C4(CO)C(=O)OC,train,1
CC=C1CN2CCC34C(=Nc5ccccc53)C2CC1C4(COC(C)=O)C(=O)OC,train,2
CC=C1CN2CCC34C(=Nc5ccccc53)C2CC1C4C(=O)OC,train,9
CC=C1CN2CCC34C(=O)c5cc6c(cc5OC35C2CC1C(C(=O)OC)N5c1ccccc14)NC12CCC3(CC)CCC[N+]1(CCC62O)C3,train,4
CC=C1CN2CCC34CC5C6CC7c8c(c9ccccc9n8C)CC(C6COC5(C)OC35C2CC1C(C(=O)OC)N5c1ccccc14)N7C,train,1
CC=C1CN2CCC34CC5C6CC7c8c(c9ccccc9n8C)CC(C6COC5(C)OC35C2CC1C(CO)(C(=O)OC)N5c1ccccc14)N7C,train,1
CC=C1CN2CCC34CN5c6c(cccc6C36C2CC1C(C(=O)OC)N6c1ccccc14)C12CCN3CCCC4(CCC51C4C)C32,test,3
CC=C1CN2CCC34Cc5cc6c(cc5OC35C2CC1C(C(=O)OC)N5c1ccccc14)NC12CCC3(CC)CCC[N+]1(CCC62O)C3,train,4
CC=C1CN2CCC34Cc5cc6c7c([nH]c6cc5OC35C2CC1C(C(=O)OC)N5c1ccccc14)CCC1(CC)CCCN(CC7)C1,train,4
CC=C1CN2CCC34c5cc(-c6cc7c(cc6OC)C68CCN9CC(=CC)C(CCC96N7C)C8C(=O)OC)c(OC)cc5N(C)C3C2CC1C4C(=O)OC,train,1
CC=C1CN2CCC34c5cc(C(C)C6C(O)OCC7C6CC6c8c(c9ccccc9n8C)CC7N6C)c(OC)cc5N(C)C3C2CC1C4C(=O)OC,train,1
CC=C1CN2CCC34c5cc(OC)ccc5N(C)C23CCC1C4C(=O)OC,train,1
CC=C1CN2CCC34c5cc6c(cc5N(C)C3C2CC1C4C(=O)OC)OC1OCC2C(CC3c4c(c5ccccc5n4C)CC2N3C)C1C6C,train,1
CC=C1CN2CCC34c5ccccc5N(C(C)=O)C3C(CO)C1CC24,train,1
CC=C1CN2CCC34c5ccccc5N5C(=O)C(C6CC78c9ccccc9N9C(=O)C=CC(C%10CC7N6CC%10=CC)C98)=CC(C1CC23)C54,test,2
CC=C1CN2CCC34c5ccccc5N5C(=O)C(C6CC78c9ccccc9N9C(=O)C=CC(C%10CC7N6CC%10=CC)C98)C=C(C1CC23)C54,train,2
CC=C1CN2CCC34c5ccccc5N5C(C(=O)OC)C1CC2C53Oc1c4cc2c(c1O)C(=O)OC13C4CC5C(=CC)CN4CCC21c1ccccc1N3C5C(=O)OC,train,1
CC=C1CN2CCC34c5ccccc5N5C=C6C7CC8N(CC7=CC)C(C7=CC9C%10CC%11N(CCC%11%12c%11ccccc%11N(C7=O)C9%12)CC%10=CC)CC87c8ccccc8N(C=C(C1CC23)C54)C67,train,1
CC=C1CN2CCC34c5ccccc5NC23C(O)CC1C4(CO)C(=O)OC,val,1
CC=C1CN2CCC34c5ccccc5NC3C(CO)C1CC24,train,2
CC=C1CN2CCC3c4ccccc4N4C(C(=O)OC)C1CC2C34C=CC1=COCC2C1CC1c3c(c4ccccc4n3C)CC2N1C,train,1
CC=C1CN2CCc3c([nH]c4ccc(O)cc34)C2CC1CCO,train,4
CC=C1CN2CCc3c([nH]c4ccc(O)cc34)C2CC1Cc1nccc2c1[nH]c1ccccc12,val,2
CC=C1CN2CCc3c([nH]c4ccccc34)C(CO)(C(=O)OC)C1CC2,test,2
CC=C1CN2CCc3c([nH]c4ccccc34)C2CC1C(=COC)C(=O)OC,test,30
CC=C1CN2CCc3c([nH]c4ccccc34)C2CC1C(C(=O)OC)C1OCC2C3CC4N(CCC45c4ccccc4N1C25)CC3CC,train,2
CC=C1CN2CCc3c([nH]c4ccccc34)C2CC1C(C)=O,train,1
CC=C1CN2CCc3c([nH]c4ccccc34)C2CC1C(C=O)C(=O)OC,train,2
CC=C1CN2CCc3c([nH]c4ccccc34)C2CC1C(Cc1c[n+]2c(c3[nH]c4ccccc4c13)CC(CCO)C(CC)C2)C(=O)OC,train,1
CC=C1CN2CCc3c([nH]c4ccccc34)C2CC1C(Cc1c[n+]2c(c3[nH]c4ccccc4c13)CC1C(C(=O)OC)=COC(C)C1C2)C(=O)O,train,1
CC=C1CN2CCc3c([nH]c4ccccc34)C2CC1CCO,train,1
CC=C1CN2CCc3c([nH]c4ccccc34)C2CC1Cc1nccc2c1[nH]c1ccc(O)cc12,train,1
CC=C1CN2CCc3c([nH]c4ccccc34)C2CC1Cc1nccc2c1[nH]c1ccccc12,train,1
CC=C1CN2CCc3c4n(c5ccccc35)C(C(=O)OC)C1CC42,test,5
CC=C1CN2CCc3c4n(c5ccccc35)C(O)CC1C42CO,train,1
CC=C1CNC2CC1C(CO)(C(=O)OC)C13CCOC21Nc1ccccc13,train,1
CC=C1CNC2Cc3c([nH]c4ccccc34)C(=O)CC1C2C(=O)OC,train,42
CC=C1CNC2Cc3c([nH]c4ccccc34)C(SC3CC4C(=CC)CN(C)C(Cc5c3[nH]c3ccccc53)C4C(=O)OC)CC1C2C(=O)OC,train,1
CC=C1CNC2Cc3c([nH]c4ccccc34)C(c3c(OC)ccc4c5c([nH]c34)C3(C(=O)OC)CC4CC(C(C)O)C3N(CC5)C4)CC1C2(CO)C(=O)OC,train,1
CC=C1CNC2Cc3c([nH]c4ccccc34)C(c3cc4c5c([nH]c4cc3OC)C3(C(=O)OC)CC4CC(C(C)O)C3N(CC5)C4)CC1C2(CO)C(=O)OC,train,1
CC=C1CNCCC1C(CO)(C(=O)OC)c1cc2ccccc2[nH]1,train,1
CC=C1COC(C=C(C)C(=O)OC2CC3(C(=O)O)C(O)CC4(C)C(=CCC5C6(C)CCC(O)C(C)(C)C6CCC54C)C3CC2(C)C)C1,train,2
CC=C1C[N+](C)([O-])C2Cc3c([nH]c4ccccc34)C(=O)CC1C2C(=O)OC,train,5
CC=C1C[N+](C)([O-])C2Cc3c([nH]c4ccccc34)C(c3cc4[nH]c5c(c4cc3OC)CCN3CC4CC(CC)C3C5C4)CC1C2C(=O)OC,test,1
CC=C1C[N+]2(C)C3CC1C(C(=O)[O-])C2Cc1c3[nH]c2ccccc12,train,1
CC=C1C[N+]2(C)C3CC1C(CO)C2Cc1c3[nH]c2ccc(O)cc12,train,4
CC=C1C[N+]2(C)C3CC1C(CO)C2Cc1c3[nH]c2ccccc12,val,1
CC=C1C[N+]2(C)CCC34C(=Nc5ccccc53)C(C=O)C1CC42,train,4
CC=C1C[N+]2(C)CCC34C(=Nc5ccccc53)C2CC1C4C(=O)OC,train,1
CC=C1C[N+]2(C)CCc3c([nH]c4ccccc34)C2CC1Cc1nccc2c1[nH]c1ccccc12,train,1
CC=C1C[N+]2(C)CCc3c4n(c5ccccc35)C(CO)C1CC42,train,1
CC=C1C[N+]2(CC)CCC34C(=Nc5ccccc53)C(C=O)C1CC42,train,2
CC=C1C[N+]2([O-])CCC1C(CO)(C(=O)OC)c1[nH]c3ccccc3c1C2,train,1
CC=C1C[N+]2([O-])CCC34Cc5cc6c(cc5OC35C2CC1C(C(=O)OC)N5c1ccccc14)NC12CCC3(CC)CCC[N+]1(CCC62O)C3,train,1
CC=C1C[n+]2cc(CC(C(=O)OC)C3CC4c5[nH]c6ccccc6c5CCN4CC3=CC)c3c([nH]c4ccccc43)c2CC1CCO,train,1
CC=C1C[n+]2ccc3c([nH]c4ccccc43)c2CC1C(C(=O)OC)C1OCC2C3CC4N(CCC45c4ccccc4N1C25)CC3CC,train,1
CC=C1C[n+]2ccc3c([nH]c4ccccc43)c2CC1CCO,train,1
CC=C1Cc2c(O)oc(O)c2C(CCC)C(=O)C(=O)CC1O,train,1
CC=C1N(C)C(C)CC1(c1ccccc1)c1ccccc1,train,16
CC=C1N=C(O)C(NC(=O)C(NC(=O)C2CCCN2C(=O)CCC)C(C)O)C(C)OC(=O)C(C(C)C)NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)C(CC(C)C)N2C(=O)C(CCC2O)NC1=O,train,2
CC=C1c2ccc(C=O)n2C2CC1C(C(=O)OC)c1c2[nH]c2ccccc12,train,1
CC=CC(=O)C1C=C(C2=NCCC=C2)SCC(NC(C)=O)C(=O)O1,train,2
CC=CC(=O)C=C1C(=O)CCC1(CCCCCCCC(=O)O)OC(C)=O,train,2
CC=CC(=O)N(CC)C(CC)C(=O)N(C)C,train,5
CC=CC(=O)N(CC)c1ccccc1C,train,46
CC=CC(=O)N(CCCC)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1,train,1
CC=CC(=O)N(CCCC)C(C(=O)NC1CCCCC1)c1cccnc1,train,1
CC=CC(=O)N(CCCC)C(C(=O)NCc1ccccc1)c1ccc(OC)cc1,train,1
CC=CC(=O)N(CCCC)C(C(=O)NCc1ccccc1)c1cccnc1,train,1
CC=CC(=O)N(CCCC)C(CC)C(=O)NC1CCCCC1,train,1
CC=CC(=O)N(CCCC)C(CC)C(=O)NCc1ccccc1,train,1
CC=CC(=O)N(Cc1ccco1)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1,train,1
CC=CC(=O)N(Cc1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,train,1
CC=CC(=O)N(Cc1ccco1)C(C(=O)NCc1ccccc1)c1ccc(OC)cc1,train,1
CC=CC(=O)N(Cc1ccco1)C(C(=O)NCc1ccccc1)c1cccnc1,train,1
CC=CC(=O)N(Cc1ccco1)C(CC)C(=O)NC1CCCCC1,train,1
CC=CC(=O)N(Cc1ccco1)C(CC)C(=O)NCc1ccccc1,val,1
CC=CC(=O)N1CCCC1C(=O)O,train,1
CC=CC(=O)NC1=CC=C2C(O)CN2C(=O)O1,train,1
CC=CC(=O)NCCCC(=O)O,train,1
CC=CC(=O)NCCCCC(=O)O,train,1
CC=CC(=O)NCCCCN=C(N)N,train,1
CC=CC(=O)NCCc1c[nH]c2ccccc12,train,1
CC=CC(=O)NCCc1c[nH]cn1,train,1
CC=CC(=O)NCCc1ccc(O)c(O)c1,train,1
CC=CC(=O)Nc1ccccc1C,train,1
CC=CC(=O)O,train,4
CC=CC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CC=CC(=O)OC1C=CC(O)C(OC(C)=O)CCC(=O)OC1C,test,19
CC=CC(=O)OCC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(OC)c4)oc3c2)C(O)C(O)C1O,train,6
CC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O,train,1
CC=CC(=O)c1c(C)cc(C(=O)O)cc1OC,train,1
CC=CC(=O)c1c(OC)cc(=O)oc1C,train,1
CC=CC(=O)c1c(OC)cc2cc(OC)cc(OC)c2c1OC,test,6
CC=CC(CC(=O)O)CC(=O)O,train,2
CC=CC(CC1C(=O)C=CC1(O)CCCCCCCC(=O)O)OC(C)=O,train,2
CC=CC(O)C(C)(C)C1CC=CC2OC2C=CC=Cc2nc(co2)C(=O)OC(C(C)(C)C(O)C=CC)CC=CC2OC2C=CC=Cc2nc(co2)C(=O)O1,train,1
CC=CC(O)C1OC(=O)CC1Nc1ccc(C(=O)O)cc1,train,31
CC=CC(O)c1c(OC)cc(=O)oc1C,train,1
CC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,val,2
CC=CC1=C(C(=O)OC)C(=O)C(C)(C=CC=CCC)O1,test,1
CC=CC1=C(CO)C(=O)C2(C(O)C=C(C)C)OC2C1O,train,13
CC=CC1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(C)cc(OC)cc1O)C2,train,8
CC=CC1=CC2=C(CO1)C(=O)C(C)(O)C(OC(=O)c1c(O)cc(OC)c(O)c1C)C2,train,13
CC=CC1=CC2=C(CO1)C(=O)C(C)(OC(=O)c1c(C)cc(O)cc1OC)C(O)C2,train,8
CC=CC1=CC2=C(CO1)C(OC(=O)c1c(C)cc(O)cc1O)C(C)(O)C(=O)C2,train,6
CC=CC1=CC2=CC(=O)C(C)(OC(=O)c3c(C)cc(O)cc3OC)C(=O)C2=CO1,train,4
CC=CC1=CN2C(=O)c3cc(OC)c(O)cc3NC(O)C2C1,train,1
CC=CC1=CN2C(=O)c3cc(OC4OC(C)C(NC)C(C)(O)C4O)c(C)c(O)c3NC(O)C2C1,train,1
CC=CC1C(C)=CC2CCC(C)CC2C1(C)C(=O)c1c(O)c(CO)n(C)c1O,train,2
CC=CC1C=CC2CC(C)CCC2C1(C)C(=O)c1c(O)c(CO)n(C)c1O,train,17
CC=CC1OC(O)(C(C)C(O)C(C)C2OC(=O)C(OC)=CC(C)=CC(C)C(O)C(C)C(O)C(C)CC(C)=CC=CC2OC)CC(OC2CC(O)C(OC(N)=O)C(C)O2)C1C,train,2
CC=CC1OC(O)(C(C)C(O)C(C)C2OC(=O)C(OC)=CC(C)=CC(C)C(O)C(CC)C(O)C(C)CC(C)=CC=CC2OC)CC(OC2CC(O)C(O)C(C)O2)C1C,train,4
CC=CC1OC(O)(C(C)C(O)C(C)C2OC(=O)C(OC)=CC(C)=CC(C)C(O)C(CC)C(O)C(C)CC(C)=CC=CC2OC)CC(OC2CC(O)C(OC(N)=O)C(C)O2)C1C,val,7
CC=CC1OC(OC)(C(C)C(O)C(C)C2OC(=O)C(OC)=CC(C)=CC(C)C(O)C(C)C(O)C(C)CC(C)=CC=CC2OC)CC(OC2CC(O)C(OC(N)=O)C(C)O2)C1C,train,1
CC=CC1OC(OC)(C(C)C(O)C(C)C2OC(=O)C(OC)=CC(C)=CC(C)C(O)C(CC)C(O)C(C)CC(C)=CC=CC2OC)CC(OC2CC(O)C(OC(N)=O)C(C)O2)C1C,test,1
CC=CC1OC2=C(C(=O)OC2(C)O)C(O)C1O,val,7
CC=CC=C(C)C(=O)NC(CO)C(C)(O)CC,test,15
CC=CC=CC(=O)C1C(=O)C(C)C(=O)C2(C)OC(=O)C(C)(NC(=O)C=CC(=O)O)C12,train,8
CC=CC=CC(=O)C1C(=O)C2(C)C(=O)C(C)(O)C1C(C1(C)OC(=O)C(C)C1=O)C2C(=O)C=CC=CC,train,15
CC=CC=CC(=O)C1C(=O)C2(C)C(=O)C(C)(O)C1C(C1(C)OC(=O)C(C)C1=O)C2C(=O)CCC=CC,train,32
CC=CC=CC(=O)C1C(=O)C2(C)C3C(C(=O)C=CC=CC)C(=O)C4(C)C1C1(C)OC4(O)C3(C)OC12O,train,12
CC=CC=CC(=O)C1C(=O)C2(C)C3C(C(=O)CCC=CC)C(=O)C4(C)C1C1(C)OC4(O)C3(C)OC12O,train,7
CC=CC=CC(=O)N1CCC23c4ccccc4NC4N(C)c5cccc6c5C42CCN(C6C2OC2(C)C)C13,train,23
CC=CC=CC(=O)N1CCC23c4ccccc4NC4Nc5cccc6c5C42CCN(C6C2OC2(C)C)C13,train,1
CC=CC=CC(=O)NC(CC(=O)NC(C(=O)c1c(O)[nH]c(O)c1C)C(C)C)c1ccccc1,test,1
CC=CC=CC(=O)Nc1ccc(C=CC(=O)c2ccccc2)cc1,train,6
CC=CC=CC(=O)Nc1cccc(C=CC(=O)c2ccccc2)c1,train,4
CC=CC=CC(=O)O,test,18
CC=CC=CC(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12,train,1
CC=CC=CC(=O)OC1CCC=CC(O)C(O)C(CCC)OC1=O,train,16
CC=CC=CC(=O)c1cc(C)c(O)c(C)c1O,train,1
CC=CC=CC(CC(=O)O)Nc1ccc(C=O)cc1,train,11
CC=CC=CC1=C2C(=O)C3(C)C4C(C(=O)CC(O)C=CC)=C(O1)C1(C)C2C2(C)OC1(O)C4(C)OC23O,train,11
CC=CC=CC1C=CC2CC(C)CCC2C1(C)C(=O)c1c(O)[nH]c(C(C)O)c1O,train,17
CC=CC=CC1Cc2cc(O)cc(O)c2O1,train,1
CC=CC=CC1OC(O)(C(CC)C(=O)NCC=CC=C(C)C(OC)C(C)C(O)C(O)C=CC=CC=CC=C(C)C(=O)C2C(=O)CCN(C)C2=O)CC(O)C1(C)C,train,2
CC=CC=CC1OC(O)(C(CC)C(=O)NCC=CC=C(C)C(OC)C(C)C(O)C(O)C=CC=CC=CC=C(C)C(=O)c2c(O)ccn(C)c2=O)CC(O)C1(C)C,train,5
CC=CC=CC1OC(O)(C(CC)C(=O)NCC=CC=C(C)C(OC)C(C)C2OC(C=CC=CC=C(C)C(=O)c3c(O)[nH]ccc3=O)C(O)C2O)C(O)C(O)C1(C)C,train,12
CC=CC=CC1OC(O)(C(CC)C(=O)NCC=CC=C(C)C(OC)C(C)C2OC(C=CC=CC=C(C)C(=O)c3c(O)ccn(C)c3=O)C(O)C2O)C(O)C(O)C1(C)C,train,9
CC=CC=CC=CC(=O)N(C)C(C(=O)NC(C)C(=O)N1CCCC1C(N)=O)C(C)C,train,13
CC=CC=CC=CC(=O)NC(CC(=O)NC(C(=O)C1(O)C(=O)NC(=O)C1C)C(C)C)c1ccccc1,test,1
CC=CC=CC=CC(=O)NC(CC(=O)NC(C(=O)c1c(O)[nH]c(O)c1C)C(C)C)c1ccccc1,train,2
CC=CC=CC=CC(=O)OC1C(OC)C2=C(C(=O)N(C(C)C(=O)O)C2)C2(C)CCCC(C)(C)C12,train,1
CC=CC=CC=CC(=O)OC1C(OC)C2=C(C(=O)N(C(CCC(=O)O)C(=O)O)C2)C2(C)CCCC(C)(C)C12,train,18
CC=CC=CC=CC(=O)OC1C=C(C=O)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12,train,4
CC=CC=CC=CC(=O)OC1C=C(CO)C(O)(C(=O)O)C2(C)CCCC(C)(C)C12,train,7
CC=CC=CC=CC(=O)OC1C=C(CO)C(O)(C(=O)OC)C2(C)CCCC(C)(C)C12,train,9
CC=CC=CC=CC(=O)OC1C=C2C(O)OC(=O)C2(O)C2(C)CCCC(C)(C)C12,train,2
CC=CC=CC=CC1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1CC(=O)O,val,6
CC=CC=CC=CC1=CC2=C(Cl)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2=CN1CCCC(=O)O,train,13
CC=CC=CC=CC=CC=CC=CC=CC(=O)N(C)C1C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)OC1C,train,1
CC=CC=CC=CC=CC=CC=CC=CC=CC(=O)N(C)C1C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)OC1C,train,1
CC=CC=CC=Cc1cc2c(cn1)C(=O)C(C)(OC(=O)CC(O)CC(C)O)C(=O)C2Cl,train,11
CC=CC=CC=O,train,1
CC=CC=CCC(=O)C=CC(O)CC=CCC=CCCCC(=O)O,train,1
CC=CC=CCC(=O)C=CCCC=CCC=CCC=CCCC(=O)O,train,1
CC=CC=CCC(=O)C=CCCC=CCC=CCCCC(=O)O,train,1
CC=CC=CCCC(=O)N=C(Cc1ccccc1)C(=O)NC1COC(=O)C2CC(C)CN2C(=O)C(C)NC(=O)C(C)N(C)C(=O)C2CCCN2C1=O,train,1
CC=CC=CCCC=CC(=O)NCC(C)C,val,1
CC=CC=Cc1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1,train,1
CC=CCC(C)CC(C)C(=O)c1c(O)[nH]c(C(O)c2ccc(O)cc2)c1O,test,1
CC=CCC=CCCC(=O)C1OC1C(N)=O,train,8
CC=CCC=CCCCCCCCCO,train,3
CC=CCCC1Cc2cc(O)c(CCCC)c(O)c2C(=O)O1,train,10
CC=CCCC=CCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC,train,1
CC=CCCC=CCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC=CCC=CCC=CCCCCCCC,train,1
CC=CCCC=CCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC=CCC=CCC=CCCCCCCC,train,1
CC=CCCCC=CC(=O)O,train,1
CC=CCCCCC(=O)C(C)C(=O)N1CCCC1CO,train,11
CC=CCCc1cc(O)c2c(c1)OC(C)C2CO,train,5
CC=CCCc1cc(O)cc(OC)c1O,val,13
CC=CCN1CCn2c1nc1c2c(=O)n(CC=CC)c(=O)n1C,train,31
CC=CS(=O)CC(NC(=O)CCC(N)C(=O)O)C(=O)O,val,4
CC=CS(=O)CC(NC(=O)CCC(NCC1(O)OCC(O)C(O)C1O)C(=O)O)C(=O)O,train,3
CC=CS(=O)CC(NC=C1OCC(O)C(O)C1O)C(=O)O,train,2
CC=CSS(=O)(=O)O,train,3
CC=CSS(=O)CCC,test,3
CC=Cc1c(C(=O)O)cc2c(O)c3cccc(O)c3c(O)c2c1O,train,6
CC=Cc1c(C)c(=O)[nH]c2c(O)c3[nH]c(=O)c(C)c(CCC)c3c(O)c12,train,1
CC=Cc1cc(=O)c(C(=O)C(=O)CC)c(O)o1,train,17
CC=Cc1cc(OC)c(OC)cc1OC,train,13
CC=Cc1cc(OC)c2c(c1)C(C)C(c1cc(OC)c3c(c1)OCO3)O2,test,5
CC=Cc1cc(OC)c2c(c1)C(C)C(c1ccc(O)c(OC)c1)O2,test,113
CC=Cc1cc2c(c(=O)o1)C(=O)C(O)C(C)O2,train,1
CC=Cc1ccc(O)c(O)c1,test,10
CC=Cc1ccc(O)c(OC)c1,train,4
CC=Cc1ccc(OC(C)=O)c(OC)c1,train,3
CC=Cc1ccc(OC(C)C(O)c2ccc(O)c(OC)c2)c(OC)c1,train,8
CC=Cc1ccc(OC)cc1,train,14
CC=Cc1ccc(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)c(O)c1,train,21
CC=Cc1ccc(OCC(=O)O)c(OC)c1,test,5
CC=Cc1ccc(OCC(=O)OC)c(OC)c1,train,3
CC=Cc1ccc(OCC)c(O)c1,train,3
CC=Cc1ccc2c(c1)C(C)C(c1ccc(O)cc1)O2,train,15
CC=Cc1ccc2c(c1)OCO2,train,14
CC=Cc1ccc2oc(-c3ccc(O)c(OC)c3)c(C)c2c1,train,15
CC=Cc1oc2c(c(=O)c1O)C(=O)NC2O,train,9
CC=Cc1occ(C(=O)c2c(OC)cc(OC)cc2C(=O)OC)c(=O)c1OC,train,28
CC=Cn1cnc2c(N)ncnc21,test,10
CC=NN(C)C=O,train,14
CC=Nc1nc(Cl)nc(NC(C)(C)C)n1,train,1
CC=Nc1nc(NC(C)(C)C)nc(SC)n1,train,2
CC=c1c(C)c2[nH]c1=Cc1[nH]c(c(C(=O)O)c1C)C(=CC(=O)NC(CC(=O)O)C(=O)O)C1=NC(=Cc3[nH]c(c(=CC)c3C)=C2)C(C)C1CCC(=O)O,test,5
CC=c1c(C)c2[nH]c1=Cc1[nH]c3c(c1C)C(=O)CC3=C1N=C(C=c3[nH]c(c(CO)c3C)=C2)C(C)C1CCC(=O)O,train,1
CCC(=C(C)CN(C)C)c1cccc(O)c1,test,1
CCC(=C(c1ccc(C=CC(=O)O)cc1)c1ccc2[nH]ncc2c1)c1ccc(F)cc1Cl,train,9
CCC(=C(c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,train,16
CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC)cc1)c1ccccc1,train,6
CCC(=C(c1ccc(OCCNCC=CC(=O)N(C)C)cc1)c1ccc2[nH]ncc2c1)c1ccccc1,train,7
CCC(=C(c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1,train,32
CCC(=C(c1ccccc1)c1ccc(OCCNC)cc1)c1ccccc1,train,4
CCC(=NC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1c1nc(C(=O)NC(CCC(N)=O)C(=O)O)cs1,train,1
CCC(=NC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NC(C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1c1nc(C(=O)O)cs1,train,1
CCC(=NC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1c1nc(C(=O)NC(CCC(N)=O)C(=O)O)cs1,train,1
CCC(=NC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1c1nc(C(=O)O)cs1,train,1
CCC(=NC(=O)c1cccc(NC=O)c1O)C(=O)OC(C)C(OC(=O)C(C)CC)C(CC)C(=O)O,train,11
CCC(=NNC(=O)c1csc2c1CCCC2)c1ccc(C)o1,train,5
CCC(=NO)C(C)=Cc1ccc(F)cc1,train,5
CCC(=NOCC=CCl)C1C(=O)CC(C2CCOCC2)CC1=O,train,57
CCC(=O)C(=O)O,val,4
CCC(=O)C(C)C(O)C(C)CC(C)C1OC(=O)CC2(O)CC=C(C)C(O2)C(C)=CCCCC(OC2CC(OC(N)=O)C(O)C(C)O2)C=CC(C)CC1C,val,2
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,train,39
CCC(=O)C1=CCCC2CCC1N2,train,1
CCC(=O)C1C(=O)CC(c2ccccc2)CC1=NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12,train,8
CCC(=O)C1C(=O)CCCC1=NCCc1c(C)[nH]c2ccc(OC(F)(F)F)cc12,train,7
CCC(=O)C=CC1=C(CCCCCCCC(=O)O)C(=O)CC1,train,1
CCC(=O)C=CC=CC=CC(=O)CCCCCCCC(=O)O,train,1
CCC(=O)C=CC=CC=CC(O)CC=CCC=CCC=CCCC(=O)O,train,1
CCC(=O)C=CC=CCC=CCC=CCC=CCC=CCCC(=O)O,train,1
CCC(=O)C=CC=CCC=CCC=CCC=CCCCC(=O)O,train,1
CCC(=O)C=Cc1ccc(OC)cc1,train,6
CCC(=O)CCCCCC1NC(=O)C2CCCCN2C(=O)C(C(C)CC)NC(=O)C(Cc2cn(OC)c3ccccc23)NC1=O,train,17
CCC(=O)CCCCCC1NC(=O)C2CCCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC1=O,train,2
CCC(=O)CCCCCC1NC(=O)C2CCCN2C(=O)C(C(C)CC)NC(=O)C(Cc2cn(OC)c3ccccc23)NC1=O,train,2
CCC(=O)CCCOC1OC(CO)C(O)C(O)C1O,val,1
CCC(=O)Cc1ccccc1,train,5
CCC(=O)N(C)c1cccc(NC(=O)NCc2cccc(Nc3ncc4c(n3)c(CCCNC(=O)C3CCC3)cn4C)c2)c1,test,1
CCC(=O)N(CCC(c1ccc2c(c1)OCO2)c1ccccc1OC)Cc1ccccc1,test,5
CCC(=O)N(CCN(C(=O)CC)c1ccccc1)c1ccccc1,train,6
CCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1,train,1
CCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,train,1
CCC(=O)N(Cc1ccco1)C(C(=O)NCc1ccccc1)c1ccc(OC)cc1,train,1
CCC(=O)N(Cc1ccco1)C(C(=O)NCc1ccccc1)c1cccnc1,train,1
CCC(=O)N(Cc1ccco1)C(CC)C(=O)NC1CCCCC1,test,1
CCC(=O)N(Cc1ccco1)C(CC)C(=O)NCc1ccccc1,test,1
CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(C)=O,train,1
CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCCC(=O)O,train,1
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)O)CC1,train,1
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1,train,6
CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1,train,5
CCC(=O)N(c1ccccc1)C1(COC)CCN(CCn2nnn(CC)c2=O)CC1,train,5
CCC(=O)N(c1ccccc1)C1CCN(CCc2c(OC)cccc2OC)CC1,train,1
CCC(=O)N(c1ccccc1)C1CCN(CCc2cc(OC)cc(OC)c2)CC1,val,1
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(C)cc2)CC1,train,1
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(OC)c(OC)c2)CC1,train,1
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccc(OC)cc2OC)CC1,train,1
CCC(=O)N(c1ccccc1)C1CCN(CCc2cccc(OC)c2OC)CC1,train,1
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,train,21
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1F,train,1
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2F)CC1,train,1
CCC(=O)N(c1ccccc1)C1CCNCC1,train,14
CCC(=O)N(c1ccccc1F)C1CCN(CCc2cccc(F)c2)CC1,train,1
CCC(=O)N1C(C)CN(CC=Cc2ccccc2)CC1C,train,1
CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,train,18
CCC(=O)N1CCC(Nc2ncnc3c2CN(c2cnc(OC)c(C(F)(F)F)c2)CC3)C1,train,19
CCC(=O)N1CCCC1C(=O)O,train,11
CCC(=O)N1CCN(C(=O)c2ccccc2)CC1,train,5
CCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc7ccccc7c6)cc5c43)cc2C(F)(F)F)CC1,train,6
CCC(=O)N1CCN(c2nc3c(s2)CC(C(=O)N2CCC(C)CC2)CC3)CC1,train,5
CCC(=O)N1CCOc2c(cc(-c3cc(OC)cc(OC)c3)cc2C(=O)NC2CCCN(C)C2)C1,train,5
CCC(=O)N1CCOc2c(cc(-c3ccc(OC)c(OC)c3)cc2OCC2CCCN(C)C2)C1,train,6
CCC(=O)N1c2ccc(Br)cc2-c2nnc(SC)nc2OC1c1ccsc1,train,12
CCC(=O)N=c1n(C)c2ccccc2n1CCOc1ccccc1,val,5
CCC(=O)NC(C(=O)O)C(C)C,train,4
CCC(=O)NC(C(=O)O)C(C)CC,train,5
CCC(=O)NC(C(=O)O)C(C)O,test,3
CCC(=O)NC(C)COc1c(C)cccc1C,train,5
CCC(=O)NC(CC(=O)O)C(=O)O,train,2
CCC(=O)NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C=O)CCCN=C(N)N,test,1
CCC(=O)NC(CC(C)C)C(=O)O,train,5
CCC(=O)NC(CC(N)=O)C(=O)O,train,2
CCC(=O)NC(CCC(=O)O)C(=O)O,train,4
CCC(=O)NC(CCC(N)=O)C(=O)O,val,6
CCC(=O)NC(CCCCN)C(=O)O,train,4
CCC(=O)NC(CCCN=C(N)N)C(=O)O,train,1
CCC(=O)NC(CCSC)C(=O)O,val,1
CCC(=O)NC(CO)C(=O)O,train,1
CCC(=O)NC(CS)C(=O)O,train,1
CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCC(=O)NC(Cc1c[nH]cn1)C(=O)O,test,1
CCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCC(=O)NC(Cc1ccccc1)C(=O)O,val,1
CCC(=O)NC(c1ccc(OC)c(OC)c1)c1nccc2cc(OC)c(OC)cc12,train,3
CCC(=O)NC1CCC(C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1,val,4
CCC(=O)NC1CCC(N2C(=O)N(c3ccccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)CC1,train,4
CCC(=O)NC1CCc2cccc(OC)c2C1,train,4
CCC(=O)NC1Cc2ccccc2C(c2ccccc2)C1,train,5
CCC(=O)NCC(=O)O,train,15
CCC(=O)NCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)N=C(C)CC(=O)c1ccc(C(F)(F)F)cc1,val,11
CCC(=O)NCC1CC1c1cccc2c1CCO2,test,5
CCC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O,train,1
CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,train,12
CCC(=O)NCCCCCN,test,1
CCC(=O)NCCCCN=C(N)N,train,1
CCC(=O)NCCc1c[nH]c2ccc(Cl)cc12,train,7
CCC(=O)NCCc1c[nH]c2ccc(O)cc12,train,1
CCC(=O)NCCc1c[nH]c2ccccc12,train,2
CCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCC(=O)NCCc1ccc(O)cc1,train,3
CCC(=O)NCc1ccc(-c2noc(C3CCN(C(C)=O)CC3)n2)s1,train,9
CCC(=O)NCc1nc2c(n1CC)CN(C(=O)c1ccccc1C(F)(F)F)CC2,train,6
CCC(=O)NNC(=O)c1ccc(-n2nnnc2C2(Nc3ccccc3)CCCCC2)cc1,train,11
CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,train,9
CCC(=O)Nc1c2c(nn1-c1cccc(Cl)c1)CS(=O)C2,test,10
CCC(=O)Nc1c2sscc-2n(C)c1=O,train,2
CCC(=O)Nc1ccc(-c2ccc(NC(=O)CC)c(C)c2)cc1C,val,5
CCC(=O)Nc1ccc(C(=O)NC(CC#N)C(=O)Nc2ccc(C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)O)c(O)c4OC)c(O)c3OC)cc2)cc1,train,1
CCC(=O)Nc1ccc(Cl)c(Cl)c1,train,27
CCC(=O)Nc1ccc2c(c1)nc1n2CC(=O)N(CC2CCCN3CCCCC23)C1,train,29
CCC(=O)Nc1cccc(N)c1,train,2
CCC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,train,14
CCC(=O)Nc1ccccc1-c1nc2cc(Cl)ccc2[nH]c1=O,test,10
CCC(=O)Nc1ccccc1C(=O)Nc1ccccn1,test,1
CCC(=O)Nc1nn(CC(C)C)c2nc3ccc(OC)cc3cc12,train,7
CCC(=O)O,train,1
CCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,test,20
CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C,train,6
CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CNC,val,5
CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)O)C(C)C,val,39
CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,train,10
CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,test,12
CCC(=O)OC1(C(=O)CO)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(Cl)C(O)CC21C,train,5
CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,train,20
CCC(=O)OC1(C(C)=O)CCC2C3CC=C4CC(=O)C=CC4(C)C3C(O)CC21C,train,7
CCC(=O)OC1(CC)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,train,5
CCC(=O)OC1C(C)(C)C(C(O)C(=O)OC)C2(C)C(=O)C1(O)C1OC13C1CC(=O)OC(c4ccoc4)C1(C)CCC23,train,25
CCC(=O)OC1C(OC(=O)c2ccccc2N)OC(CO)C(O)C1OP(=O)(O)O,test,1
CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,train,9
CCC(=O)OC1C(OP(=O)(O)O)C(O)C(COC(=O)c2cccnc2)OC1n1ccc2ccccc21,train,2
CCC(=O)OC1CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC)C(C)O3)C(N(C)C)C2O)C1OC,train,4
CCC(=O)OC1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,train,20
CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(Cl)C(O)CC21C,train,26
CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,train,16
CCC(=O)OCC1=CCCC2C1(C)CCC(C)C2(C)CCC(C)CC(=O)O,train,3
CCC(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccccc2N)C(OP(=O)(O)O)C1O,train,1
CCC(=O)OCCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,train,54
CCC(=O)OCc1cnc(C)c2oc(=O)c(C(=O)Nc3ccccc3OC)cc12,train,5
CCC(=O)Oc1c(-c2ccccc2Cl)oc2ccccc2c1=O,train,3
CCC(=O)Oc1cc2c(C)cc(=O)oc2cc1Cl,train,3
CCC(=O)Oc1ccc(C=Cc2ccccc2)cc1OC,val,2
CCC(=O)c1c(O)cc(O)cc1O,val,8
CCC(=O)c1cc(-c2ccc(Cl)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C,train,7
CCC(=O)c1ccc(O)cc1,train,5
CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,train,4
CCC(=O)c1cnc2[nH]c(=O)[nH]c(=O)c2n1,train,1
CCC(=O)c1cnc2[nH]c(N)nc(=O)c2n1,test,1
CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c(O)c1C(=O)O)C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C,train,63
CCC(C(=O)N1CCC(S(C)(=O)=O)CC1)c1ccccc1,train,5
CCC(C(=O)NC1CCCCC1)N(C=O)Cc1ccco1,train,1
CCC(C(=O)NC1CCCCC1)N(Cc1ccco1)C(=O)CCC(C)C,val,1
CCC(C(=O)NC1CCCCC1)N(Cc1ccco1)C(C)=O,train,1
CCC(C(=O)NCCc1nc2c(c(C(F)(F)F)n1)CCCC2)c1ccccc1,train,5
CCC(C(=O)NCc1ccccc1)N(C=O)Cc1ccco1,val,1
CCC(C(=O)NCc1ccccc1)N(Cc1ccco1)C(=O)CCC(C)C,train,1
CCC(C(=O)NCc1ccccc1)N(Cc1ccco1)C(C)=O,train,1
CCC(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)n1c(C)cc(C)nc1=O,test,5
CCC(C(=O)Nc1cnn(-c2ncc(N(C)C)cn2)c1)c1ccccc1,train,10
CCC(C(=O)O)C(=O)O,train,13
CCC(C(=O)O)C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1,train,37
CCC(C(=O)O)C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)C(C)CC1C,train,4
CCC(C(=O)O)N1CCCC1=O,train,28
CCC(C(=O)O)c1ccccc1,test,6
CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,train,7
CCC(C(N)=O)(C(N)=O)c1ccccc1,train,13
CCC(C(N)=O)N1CCCC1=O,val,24
CCC(C(N)=O)c1ccccc1,train,2
CCC(C)(C#CCN1CCOCC1)OCCOCc1ccccc1,train,6
CCC(C)(C#N)OC1OC(CO)C(O)C(O)C1O,val,17
CCC(C)(C(=O)CC1C(=O)OC(C)(O)C1C)C(=O)OC,train,37
CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)O,train,2
CCC(C)(C)C(=O)C(=O)N1CCCC1C(=O)OCCCc1cccnc1,train,4
CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(N)c1,train,6
CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCc1ccc(OC)c(OC)c1)c1cccc(NC(=O)CCC(=O)O)c1,val,11
CCC(C)(C)C(=O)N(O)Cc1ccccc1,val,2
CCC(C)(C)C(=O)OC1=C(c2cc(Cl)cc(Cl)c2)C(=O)OC12CCCCC2,val,1
CCC(C)(C)C(=O)OC1=C(c2ccc(Cl)cc2Cl)C(=O)OC12CCCCC2,train,7
CCC(C)(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,train,37
CCC(C)(C)C(=O)OC1CC(CO)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,test,16
CCC(C)(C)C1C(=O)N2CCCC2C2(O)OC(NC(=O)C3CC4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12,val,5
CCC(C)(C)C1CCc2[nH]nc(C(=O)NN=Cc3ccc(F)cc3)c2C1,train,1
CCC(C)(C)C1CCc2c(sc(NC(=O)C3CCCO3)c2C(=O)OC)C1,test,5
CCC(C)(C)C1CCc2sc3ncnc(N4CCN(C)CC4)c3c2C1,test,4
CCC(C)(C)N=C(N)NC#N,train,17
CCC(C)(C)N=C(NC#N)Nc1cccnc1,train,18
CCC(C)(C)OCC(O)CN1CCN(CCO)CC1,train,6
CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1,train,7
CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1,train,2
CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1,train,52
CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl,train,19
CCC(C)(Nc1ccnc(-c2c[nH]c3ncccc23)n1)C(=O)NCC(F)(F)F,train,5
CCC(C)(O)C(=O)O,train,12
CCC(C)(O)C(O)C(=O)OCC1CC[N+]2([O-])CCCC12,train,13
CCC(C)(O)C(O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1,val,5
CCC(C)(O)C(O)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,7
CCC(C)(O)C1(C(=O)O)COC(=O)C1,test,6
CCC(C)(O)CCCCC(=O)O,train,1
CCC(C)(O)CCCCCC1C=CC(=O)O1,val,6
CCC(C)(OC(C)=O)C(=O)OC1C(OC(C)=O)CC2C(C)(C3CC4C=COC4O3)C(C)CC(OC(C)=O)C2(COC(C)=O)C12CO2,train,15
CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O,train,10
CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1,val,13
CCC(C)=C1OC(=O)C(C)C(O)C(Cc2cccnc2)NC(=O)C(NC(=O)c2ncccc2O)C(C)OC1=O,test,5
CCC(C)=CC(=O)OC1C(C)CC2OC1(O)C(O)C1(C)CCC(O1)C(C)(C)C=CC(C)C2=O,test,1
CCC(C)=CC(=O)OC1C(OC2(C)CCC3C(C4C(C)CCC42)C3(C)C)OC(C)C(O)C1O,train,7
CCC(C)=CC(C)=CCC(=O)C1CCC(O)C(C)(O)C1=O,val,10
CCC(C)=CC(C)=CCC(=O)Cc1cc(O)c(C)c(O)c1C=O,train,7
CCC(C)=CCCC(C)(O)C1CCC2(C)C3CC(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)C4C(C)(C)C(O)CCC4(C)C3CC(O)C12,val,244
CCC(C)C(=NC(=O)C1CC(C)CC2C(=O)CCC21)C(=O)O,train,1
CCC(C)C(=O)C(=O)N(C)C(C(=O)NCCc1c[nH]c2ccccc12)C(C)C,train,1
CCC(C)C(=O)C(=O)N(C)C(C(=O)NCCc1ccccc1)C(C)C,train,1
CCC(C)C(=O)C(=O)NCCc1c[nH]c2ccccc12,val,1
CCC(C)C(=O)C(=O)O,train,8
CCC(C)C(=O)C(O)Cc1c[nH]c2ccccc12,train,1
CCC(C)C(=O)C1C(=O)C(C)=C2OC(C(C)(O)CCC=C(C)C)CC2(CC=C(C)C)C1=O,train,1
CCC(C)C(=O)C1C(=O)C(CC=C(C)C)C(=O)C(CC=C(C)C)(CC=C(C)C)C1=O,val,1
CCC(C)C(=O)C1C(=O)C(CC=C(C)C)C(=O)C(O)(CC=C(C)C)C1=O,train,2
CCC(C)C(=O)C1C(=O)OC2=C(C(CC(=O)O)c3ccccc3)C(C)(C)C(CC=C(C)C)CC2(CC=C(C)C)C1=O,train,4
CCC(C)C(=O)C1C(=O)OC2=C(C(CC(=O)O)c3ccccc3)C(C)(C)C(CCC(C)(C)NC(C)=O)CC2(CC=C(C)C)C1=O,train,3
CCC(C)C(=O)C1C(=O)OC2=C(C(CC(=O)O)c3ccccc3)C(C)(C)C(CCC(C)(C)O)CC2(CC=C(C)C)C1=O,train,4
CCC(C)C(=O)C1C(=O)OC2=C(C(CC(=O)O)c3ccccc3)C(C)(C)C(CCC(C)(C)OC(=O)C(F)(F)F)CC2(CC=C(C)C)C1=O,train,4
CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1,test,18
CCC(C)C(=O)N=CC(=O)O,train,21
CCC(C)C(=O)NC(C(=O)C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)=C(C1C)C2(C)C)c1ccccc1,train,27
CCC(C)C(=O)NCC(=O)O,train,14
CCC(C)C(=O)Nc1nc(-c2ccc(S(=O)(=O)N(CC)CC)cc2)cs1,train,10
CCC(C)C(=O)Nc1ncc(-c2c[nH]c3ccccc23)nc1CCCN=C(N)N,train,2
CCC(C)C(=O)OC,train,5
CCC(C)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,2
CCC(C)C(=O)OC12C(OC(C)=O)C(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C,train,14
CCC(C)C(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C,train,5
CCC(C)C(=O)OC1C(O)C(CO)OC(OC2OC(CO)C(O)C(O)C2O)C1O,train,13
CCC(C)C(=O)OC1C(O)C2(COC(C)=O)C(O)CC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(CO)C5CCC43C)C2CC1(C)C,test,15
CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4C21O,train,7
CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5CC(O)C4C21O,train,13
CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)C(C)OC(C)=O)CCC3(C)C5CC(O)C4C21O,train,14
CCC(C)C(=O)OC1C(O)C2C(CN3CC(C)CCC3C2(C)O)C2CC34OC5(O)C(OC(=O)C(C)(O)CC)CCC3(C)C5C(OC(C)=O)C(OC(C)=O)C4C21O,train,6
CCC(C)C(=O)OC1C(OC(=O)c2ccc(=O)n(C)c2)C2C(OC(C)=O)C3(OC2(C)C)C(C)CC(OC(=O)c2ccc(=O)n(C)c2)C(OC(C)=O)C13COC(=O)C(C)C,train,1
CCC(C)C(=O)OC1C(OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C,train,65
CCC(C)C(=O)OC1C(OC2OC(CO)C(O)C(O)C2O)OC(CO)C(O)C1O,train,6
CCC(C)C(=O)OC1C2C3(C)CCC(OC4CC(OC)C(OC5OC(C)C(O)C(OC)C5O)C(C)O4)CC3CCC23OC32CCC(C(C)=O)C2(C)C1OC(C)=O,train,80
CCC(C)C(=O)OC1CC(C)C=C2C(O)CC(C)C(CCC3CC(OC(C)=O)CC(=O)O3)C21,train,1
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21,train,11
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,val,98
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(OC(C)=O)CC(=O)O3)C21,train,1
CCC(C)C(=O)OC1CC(O)C23C4OCC5(C(O)CC2C1(C)C(O)O4)C3C(=O)C(O)C1(C)C(O)(c2ccoc2)CC2OC251,train,12
CCC(C)C(=O)OC1CC(O)C23C4OCC5(C(O)CC2C1(C)C(O)O4)C3C(=O)CC1(C)C(c2ccoc2)CC2OC215,train,13
CCC(C)C(=O)OC1CC(O)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21,train,32
CCC(C)C(=O)OC1CC2(C)C(c3ccoc3)OC(=O)CC23OC2(C)OC34C(OC(=O)C(C)C)C3(O)C(OC(=O)C5(C)OC5C)C5(C)CC3(O)C(C)(C5CC(=O)OC)C14O2,train,3
CCC(C)C(=O)OC1CC2(C)C(c3ccoc3)OC(=O)CC23OC2(C)OC34C(OC(C)=O)C3(O)C(OC(=O)C5(C)OC5C)C5(C)CC3(O)C(C)(C5CC(=O)OC)C14O2,train,14
CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21,train,13
CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC(O)CC(O)CC(=O)OC)C21,train,2
CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,train,30
CCC(C)C(=O)OCC1(c2ccc(C)cc2OC(=O)C(C)C)CO1,train,52
CCC(C)C(=O)OCC12C(=O)C(OC(=O)c3ccc(=O)n(C)c3)C3C(OC(C)=O)C1(OC3(C)C)C(C)CC(OC(=O)c1ccc(=O)n(C)c1)C2OC(C)=O,train,1
CCC(C)C(=O)OCC12C(O)C(OC(=O)c3ccc(=O)n(C)c3)CC(C)C13OC(C)(C)C(C(OC(=O)c1ccc(=O)n(C)c1)C2OC(=O)C(C)CC)C3OC(C)=O,val,1
CCC(C)C(=O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,10
CCC(C)C(=O)Oc1cc(C)ccc1C1(COC(=O)C(C)C)CO1,train,9
CCC(C)C(=O)c1c2c(c3oc(=O)cc(-c4ccccc4)c3c1O)C=CC(C)(C)O2,val,9
CCC(C)C(C(=O)N1CCCC1c1nccs1)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(Cc1ccc(OC)cc1)N(C)C(=O)C=C(C)OC,train,1
CCC(C)C(C(=O)NC1C(=O)NC(Cc2ccccc2)C(=O)NCC(O)c2ccc(cc2)OC1C(C)C)N(C)C,train,1
CCC(C)C(C(=O)Nc1cccc(OCCN2CCOCC2)c1)N1Cc2ccccc2C1=O,train,10
CCC(C)C(C(=O)O)N(C)C(=O)OCC1c2ccccc2-c2ccccc21,val,5
CCC(C)C(C(=O)O)N1Cc2c(O)c(O)c(O)c(C)c2C1=O,train,1
CCC(C)C(C(=O)O)N1Cc2c(OCC=C(C)C)c(C)c(OC)c(C(=O)O)c2C1=O,train,13
CCC(C)C(C(=O)O)n1sc2ccccc2c1=O,val,12
CCC(C)C(C(=O)OC(CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C=CC(=O)N1C(=O)C=C(OC)C1C)N(C)C,test,1
CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(C)C(O)c1ccccc1)OC)N(C)C(=O)C(NC(=O)C(NC)C(C)C)C(C)C,train,15
CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)c1nccs1)OC)N(C)C(=O)C(NC(=O)C(C)(C)N)C(C)C,train,28
CCC(C)C(CC(O)CC(=O)O)OC(=O)CC(O)CC(OC1OC(CO)C(O)C1O)C(C)CC,val,14
CCC(C)C(CO)NC(=O)C1CC(=O)N(c2[nH]nc3ccccc23)C1,test,12
CCC(C)C(CO)NC(=O)C1CCCN(c2nc(C)cc(C)n2)C1,train,5
CCC(C)C(CO)NC(=O)C1CCN(c2ccc3nnnn3n2)CC1,train,17
CCC(C)C(CO)NC(=O)CCc1c(C)[nH]c2cc(=O)[nH]n2c1=O,train,10
CCC(C)C(CO)NC(=O)CCc1c(C)nc2cc(=O)[nH]n2c1C,test,5
CCC(C)C(CO)NC(=O)Cn1ccc2c(cnc3ccnn32)c1=O,train,10
CCC(C)C(CO)NC(=O)Cn1nc2c(cc1=O)CCCCC2,train,4
CCC(C)C(CO)NC(=O)c1[nH]nc2c1CCCCC2,train,9
CCC(C)C(CO)NC(=O)c1cc(-c2ccccn2)[nH]n1,train,10
CCC(C)C(CO)NC(=O)c1ccc(Nc2ncccn2)cc1,train,5
CCC(C)C(CO)NC(=O)c1ccc2ccn(C)c2c1,test,5
CCC(C)C(CO)NC(=O)c1cccc(Nc2ncccn2)c1,train,13
CCC(C)C(N)C(=O)N1CCC(OC(C)=O)C1C(CC(=O)O)OC(=O)C(CC(=O)c1ccccc1N)NC(C)=O,train,1
CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(C(=O)O)C(C)CC,train,14
CCC(C)C(N)C(=O)N1CCCC1C(=O)NC(CCCN=C(N)N)C(=O)O,train,1
CCC(C)C(N)C(=O)N1CCCC1C(=O)O,train,2
CCC(C)C(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)O)C(C)C,train,1
CCC(C)C(N)C(=O)NC(C(=O)NC(CCCCN)C(=O)O)C(C)CC,train,1
CCC(C)C(N)C(=O)NC(C(=O)NC(CCCN=C(N)N)C(=O)O)C(C)CC,train,1
CCC(C)C(N)C(=O)NC(C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(=O)O)C(C)CC,train,10
CCC(C)C(N)C(=O)NC(C(=O)O)C(C)C,train,2
CCC(C)C(N)C(=O)NC(C(=O)O)C(C)CC,train,6
CCC(C)C(N)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O,test,1
CCC(C)C(N)C(=O)NC(CCC(=O)O)C(=O)O,val,2
CCC(C)C(N)C(=O)NC(CCC(N)=O)C(=O)O,test,2
CCC(C)C(N)C(=O)NC(CCCCN)C(=O)O,train,3
CCC(C)C(N)C(=O)NC(CCCN=C(N)N)C(=O)O,train,2
CCC(C)C(N)C(=O)NC(CCSC)C(=O)O,train,1
CCC(C)C(N)C(=O)NC(CO)C(=O)O,train,1
CCC(C)C(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,8
CCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)O,train,1
CCC(C)C(N)C(=O)NCCN1CCOCC1,test,12
CCC(C)C(N)C(=O)O,train,100
CCC(C)C(N)CC(=O)O,train,2
CCC(C)C(NC(=O)C(C(C)C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,10
CCC(C)C(NC(=O)C(C)N)C(=O)O,train,4
CCC(C)C(NC(=O)C(C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,10
CCC(C)C(NC(=O)C(C)n1nnc2ccccc2c1=O)C(=O)O,test,10
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(N)CO)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(C(N)=O)C(C)C,train,12
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C(N)CO)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(N)=O,train,12
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)O,train,62
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)CCC(=O)OC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3)C(=O)O,test,33
CCC(C)C(NC(=O)C(CC(C)C)NC(=O)c1ccco1)C(=O)NCC(=O)NC(CCCN=C(N)N)C(=O)NC(CC(C)C)C(=O)NC(CCCN)C(N)=O,train,13
CCC(C)C(NC(=O)C(CC(C)C)NCC1(O)OCC(O)C(O)C1O)C(=O)O,train,2
CCC(C)C(NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1,test,13
CCC(C)C(NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCc1cccc(C(=O)N2CCC(CN)CC2)c1,train,17
CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(NC(C)=O)C(C)C)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCCN)C(N)=O)C(C)C,train,11
CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)N(C)C)C(=O)O,train,1
CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)[N+](C)(C)[O-])C(=O)O,train,1
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)O,train,11
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)C(N)CC(=O)O)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(C)C(=O)O,train,4
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(CCCN=C(N)N)NC(=O)CNC)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(C)C(=O)O,train,7
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)C(N)CCCN=C(N)N)C(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O,train,6
CCC(C)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)CCCCN)C(C)CC)C(=O)NC(CC(C)C)C(=O)O,train,12
CCC(C)C(NC(=O)C(N)C(C)C)C(=O)O,val,2
CCC(C)C(NC(=O)C(N)C(C)O)C(=O)O,test,1
CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)O,train,1
CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)O,train,3
CCC(C)C(NC(=O)C(N)CC(N)=O)C(=O)O,train,1
CCC(C)C(NC(=O)C(N)CCCCN)C(=O)O,train,4
CCC(C)C(NC(=O)C(N)CCCN=C(N)N)C(=O)O,train,1
CCC(C)C(NC(=O)C(N)CCSC)C(=O)NC(CCCN=C(N)N)C(=O)O,val,2
CCC(C)C(NC(=O)C(N)CO)C(=O)O,test,2
CCC(C)C(NC(=O)C(N)Cc1c[nH]cn1)C(=O)O,train,1
CCC(C)C(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)O,test,2
CCC(C)C(NC(=O)C(N)Cc1ccccc1)C(=O)O,train,5
CCC(C)C(NC(=O)C(O)Cc1ccc(O)c(Cl)c1)C(=O)N1C(C(=O)NCCCCN=C(N)N)CC2CCC(OS(=O)(=O)O)CC21,train,1
CCC(C)C(NC(=O)C(O)Cc1ccc(O)cc1)C(=O)N1C(C(=O)NCCCCN=C(N)N)CC2CCC(OS(=O)(=O)O)CC21,train,1
CCC(C)C(NC(=O)C(OC(=O)C(O)C(C)C)C(C)CC)C(=O)NCC(=O)N(C)C(Cc1ccccc1)C(=O)N1CCCC1C(=O)OC,train,1
CCC(C)C(NC(=O)C1(c2ccccc2)CCN(C(=O)C2Cc3ccccc3CN2C(=O)OC(C)(C)C)CC1)C(=O)O,test,71
CCC(C)C(NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)O,test,2
CCC(C)C(NC(=O)C1CCC(=O)N1)C(=O)O,train,6
CCC(C)C(NC(=O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)O,train,9
CCC(C)C(NC(=O)C1CCCCN1C)C(=O)N(COC(=O)CC(C)C)C(CC(OC(C)=O)c1nc(C(=O)NC(Cc2ccc(O)cc2)CC(C)C(=O)O)cs1)C(C)C,train,1
CCC(C)C(NC(=O)C1CCCN1)C(=O)O,train,2
CCC(C)C(NC(=O)C1CCCN1C(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1)C(C)C)C(=O)O,train,8
CCC(C)C(NC(=O)C1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N12)C(=O)NC(C)C(=O)O,test,51
CCC(C)C(NC(=O)C1N2C(=O)c3ccccc3C2SC1(C)C)C(=O)NCc1ccc2c(c1)OCO2,train,56
CCC(C)C(NC(=O)CC1CCC(=O)C1CC=CCCO)C(=O)O,train,1
CCC(C)C(NC(=O)CCC(=O)O)C(=O)O,test,5
CCC(C)C(NC(=O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C)C(=O)O,train,15
CCC(C)C(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O,train,15
CCC(C)C(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C)C(=O)O,train,25
CCC(C)C(NC(=O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C(=O)O,train,10
CCC(C)C(NC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O,train,14
CCC(C)C(NC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(=O)O,train,3
CCC(C)C(NC(=O)CCC(N)C(=O)O)C(=O)NC(CC(C)C)C(=O)O,train,1
CCC(C)C(NC(=O)CCC(N)C(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O,train,1
CCC(C)C(NC(=O)CCc1nc(-c2ccc3cc[nH]c3c2)no1)C(=O)O,train,10
CCC(C)C(NC(=O)CCc1nc(-c2cccc3[nH]ccc23)no1)C(=O)O,val,10
CCC(C)C(NC(=O)CN)C(=O)O,train,8
CCC(C)C(NC(=O)CNC(=O)C(CC(C)C)NC(=O)C1CCCN1C(=O)CN)C(=O)NC(C)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)O,train,10
CCC(C)C(NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O,train,7
CCC(C)C(NC(=O)COc1ccc2c(C)cc(=O)oc2c1)C(=O)OC,val,49
CCC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,train,18
CCC(C)C(NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,train,8
CCC(C)C(NC(=O)Cc1ccc2c(c1)OCCCO2)C(=O)O,train,7
CCC(C)C(NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O,train,9
CCC(C)C(NC(=O)Cn1nc2c(cc1=O)CCCCC2)C(=O)O,train,10
CCC(C)C(NC(=O)N1CCCc2ccccc21)C(=O)O,train,8
CCC(C)C(NC(=O)N1CCN(C(=O)NC(C(=O)O)C(C)CC)CC1)C(=O)O,train,9
CCC(C)C(NC(=O)N1CCN(C(=O)NC(C(=O)OC)C(C)CC)CC1)C(=O)OC,train,10
CCC(C)C(NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O,train,15
CCC(C)C(NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)OC,train,4
CCC(C)C(NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)O,train,7
CCC(C)C(NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)C(=O)OC,train,3
CCC(C)C(NC(=O)NC1CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(C)N(C)C(=O)C(CCc2ccccc2)NC(=O)C(C(C)CC)NC1=O)C(=O)O,train,1
CCC(C)C(NC(=O)NCc1ccccc1)C(=O)OC,train,9
CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(F)cccc2Cl)o1,train,12
CCC(C)C(NC(=O)OC(C)(C)C)c1nnc(SCc2ccc(F)cc2)o1,val,4
CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,train,5
CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(C=O)CC(C)C,train,7
CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)OC,train,9
CCC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CCC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NC(C=O)CC(C)C,train,1
CCC(C)C(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,train,5
CCC(C)C(NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,train,7
CCC(C)C(NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,train,8
CCC(C)C(NC(=O)c1ccc2nc(-n3cccc3)sc2c1)C(=O)O,val,13
CCC(C)C(NC(=O)c1ccccc1)C(=O)NC(COC(=O)c1ccccc1)C(C)C,train,2
CCC(C)C(NC(=O)c1ccccc1)C(=O)OCC(NC(=O)c1ccccc1)C(C)C,test,1
CCC(C)C(NC(=O)c1sc(-n2cccc2)nc1C)C(=O)O,val,5
CCC(C)C(NC(=O)c1sc(C)nc1C)C(=O)O,train,10
CCC(C)C(NC(C)=O)C(=O)NC(CCCNC(=O)C(NC(=O)C(NC(=O)C1CCCN1)C(C)CC)C(C)CC)C(=O)NC(Cc1ccccc1)C(=O)O,train,1
CCC(C)C(NC(C)=O)C(=O)NC1CCCNC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O,test,1
CCC(C)C(NC(C)=O)C(=O)O,train,10
CCC(C)C(NC(C)=O)c1cc(OC)cc(=O)o1,train,33
CCC(C)C(NC)C(=O)O,train,12
CCC(C)C(NCC1(O)OC(CO)C(O)C1O)C(=O)O,train,3
CCC(C)C(NCC1(O)OCC(O)C(O)C1O)C(=O)NC(CCC(=O)O)C(=O)O,train,1
CCC(C)C(NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C(=O)O,train,2
CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N(CCCOC)CC1CCCN2CCCCC12,train,51
CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1,train,38
CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(C(=O)c2ccco2)CC1,train,65
CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(Cc2nc(=O)c3ccccc3[nH]2)CC1,train,53
CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1,train,43
CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NC1CCN(Cc2ccccc2)CC1,train,54
CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)NCCCc1nc(-c2ccco2)no1,train,54
CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(-c2n[nH]c(COC)n2)cc1,test,39
CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(Cl)cn1,train,52
CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc(N2CCCCS2(=O)=O)cc1,train,60
CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1ccc2c(c1)nc(CN1CCN(C)CC1)n2C,train,47
CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1cccc(NC(C)=O)c1,train,57
CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1cnc2cc(OC)ccc2c1,train,52
CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(CCC2CCCC2)n1,val,51
CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1n[nH]c(CCc2ccc(OC)c(OC)c2)n1,train,56
CCC(C)C(Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)C(=O)Nc1nc(C(=O)OC)c(-c2ccccc2)s1,train,55
CCC(C)C(O)C(=O)O,val,3
CCC(C)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,9
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,26
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,train,23
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)CC,train,7
CCC(C)C(O)C(=O)OC1CC2C(C)(C)C(OC(C)=O)CC(OC(C)=O)C2(C)C2CC(OC(C)=O)C3(C)C(=CCC3c3ccoc3)C12C,train,3
CCC(C)C(O)C(C)(O)C=CC1=CC2=C(CO1)C(O)C(C)(O)C(=O)C2,train,20
CCC(C)C(O)C(C)(O)C=CC1=CC2=C(CO1)C(O)C(C)(O)C(=O)C2Cl,train,11
CCC(C)C(O)C(C)(O)C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2=CO1,train,9
CCC(C)C(O)C(C)(O)C=CC1=CC2=CC(=O)C3(C)OC(=O)C(C(C)=O)C3C2=CO1,val,1
CCC(C)C(O)C(C)C(=O)C(C)=CC(C)CC(C)C1OC(=O)C1CC,train,2
CCC(C)C(O)C(CC(C)CCCCCCC(O)CC(O)CN)OC(=O)CC(CC(=O)O)C(=O)O,val,7
CCC(C)C(OC(=O)C(OC(C)=O)C(C)C)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
CCC(C)C(OC(C)=O)C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OC(C(=O)OC(CO)C(O)C(O)C(O)CO)C(C)CC)C(C)CC)C(C)CC)C(C)CC,train,10
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,val,35
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)CO)C(C)CC)C(C)CC)C(C)CC)C(C)CC,train,6
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,test,35
CCC(C)C(OC(C)=O)C(C)c1cc(O)c2c(c1O)OC1C(C)CC3OC(C(C)(C)O)CCC3(C)C1C2=O,val,5
CCC(C)C1(CC)C(=O)NC(=O)NC1=O,train,1
CCC(C)C1(O)OC2CC3(C)OC(=CC3=O)C(COC(C)=O)=CC3OC(=O)C1(C)C32,train,2
CCC(C)C12OC3C4(O1)C1=CC(=O)OC(c5ccoc5)C1(C)C(OC(C)=O)CC4(O2)C1(C)C(CC(=O)OC)C2(C)CC1(O)C3(O)C2OC(=O)c1ccccc1,train,1
CCC(C)C12OC3C4(O1)C1=CC(=O)OC(c5ccoc5)C1(C)CCC4(O2)C1(C)C(C(OC(C)=O)C(=O)OC)C2(C)CC1(O)C3(O)C2OC(=O)c1ccccc1,val,1
CCC(C)C1=NC(=O)C(C(C)C)NC(=O)C(C)CC(C)CC(C)CC(C)CC(C)CCC(C)OC1=O,train,1
CCC(C)C1=NC(=O)C(C(C)C)NC(=O)C(C)CC(C)CC(C)CC(C)CCC(C)OC1=O,test,1
CCC(C)C1C(=O)N(C)C(C)C(=O)OC(C(C)(C)C)CC(C)CC(O)C(C)C2=NC(CS2)CC(C)C(=O)N=C(Cc2ccc(OC)cc2)C(=O)N(C)C(C)C(=O)N1C,train,2
CCC(C)C1C(=O)NC(C2Cc3ccccc3C2)C(=O)N1C(C(=O)N1CCOCC1)c1coc(C)n1,train,5
CCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N1C,train,46
CCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(CC(C)C)C(=O)N1C,train,12
CCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)CC)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)C)C(=O)OC(C(C)C)C(=O)N1C,val,9
CCC(C)C1C(=O)OC(C(C)C)C(=O)N(C)C(C(C)CC)C(=O)OC(C(C)C)C(=O)N(C)C(C(C)CC)C(=O)OC(C(C)C)C(=O)N1C,val,22
CCC(C)C1NC(=O)C(C(C)C)NC(=O)C(C)CC(C)CC(C)CC(C)CC(C)CCC(C)OC1=O,train,1
CCC(C)C1NC(=O)C(C(C)C)NC(=O)C(C)CC(C)CC(C)CC(C)CCC(C)OC1=O,train,1
CCC(C)C1NC(=O)C(C(C)C)NC(=O)C(C)CC(C)CC(C)CCC(C)OC1=O,train,1
CCC(C)C1NC(=O)C(C(C)C)NC(=O)C2CSSCC(NC(=O)C(C(C)CC)NC1=O)C(=O)N2,train,19
CCC(C)C1NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)C(CCCCN)NC(=O)C(C(C)CC)NC1=O,train,1
CCC(C)C1NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC1=O,train,1
CCC(C)C1NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)C(C(C)CC)NC1=O,train,3
CCC(C)C1NC(=O)C(C)NC(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC1=O,train,1
CCC(C)C1NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C(CC(N)=O)NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C1=O,train,1
CCC(C)C1NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(CC(=O)O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C1=O,val,1
CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC1=O,train,1
CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C2CSSCC(NC1=O)C(=O)N2,train,11
CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC1=O,train,1
CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)CC)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC1=O,train,1
CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(Cc2ccc(O)cc2)NC1=O,train,1
CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(Cc2ccccc2)NC1=O,test,1
CCC(C)C1NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)CC)NC(=O)C(CCCCN)NC(=O)C(C(C)CC)NC(=O)C(C(C)C)NC(=O)C(C)NC1=O,val,2
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)N(C)C(=O)C(Cc2ccccc2)N2C(=O)C(CCC2O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(CCCNC(N)=O)NC(=O)C(C)C)C(C)OC1=O,train,1
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O,train,1
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(C(C)CC)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O,test,1
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)C(Cc2ccc(O)cc2)NC1=O,train,1
CCC(C)C1NC(=O)C(Cc2ccc(OC)cc2)NC(=O)CCCSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,train,11
CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)CC)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC1=O,train,1
CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(C)O)NC(=O)C2CCCCN2C1=O,train,31
CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(=O)C(O)CO)NC(=O)C2CCCCN2C1=O,train,7
CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C(CCCCCC(O)C(C)O)NC(=O)C2CCCCN2C1=O,train,3
CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccc(O)cc2)NC(=O)C2CCCN2C1=O,train,1
CCC(C)C1NC(=O)C(Cc2ccccc2)NC(=O)C2CCCN2C(=O)C(CC(N)=O)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(CC(C)C)NC1=O,train,1
CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)NC(=O)NC(Cc2ccccc2)C(=O)O)Cc2cn(c3ccccc23)C(=O)C(C(C)O)NC(=O)C(CCCN=C(N)N)NC1=O,train,1
CCC(C)C1NC(=O)C(NC(=O)C(CC(C)C)NC(=O)NC(Cc2ccccc2)C(=O)O)Cc2cn(c3ccccc23)C(=O)C(CC(C)C)NC(=O)C(CCCN=C(N)N)NC1=O,train,1
CCC(C)C1NC(=O)C(NC(=O)C(Cc2ccccc2)N(C)C)C(C(C)C)Oc2ccc(c(OC3OC(CO)C(O)C(O)C3O)c2)C=CNC1=O,train,1
CCC(C)C1NC(=O)C(NC(=O)NC(C(=O)O)C(C)C)CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(C)N(C)C(=O)C(Cc2c[nH]c3ccccc23)NC1=O,val,1
CCC(C)C1NC(=O)C(NC(=O)NC(Cc2ccc(O)cc2)C(=O)O)CCCCNC(=O)C(Cc2ccccc2)NC(=O)C(C)N(C)C(=O)C(CCc2ccc(O)cc2)NC1=O,test,7
CCC(C)C1NC(=O)C(NC(=O)NC(Cc2ccccc2)C(=O)O)CCCCNC(=O)C(CCc2ccc(O)cc2)NC(=O)CN(C)C(=O)C(CCc2ccc(O)cc2)NC1=O,train,11
CCC(C)C1NC(=O)C2C(C)CCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,train,1
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,12
CCC(C)C1NC(=O)C2C(CCN2C(=O)C2CCCN2C(=O)C(N)C(C)C)Oc2ccc(cc2)CC(C(=O)O)NC(=O)C(Cc2ccccc2)NC1=O,train,1
CCC(C)C1NC(=O)C2CCCCN2C(=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,1
CCC(C)C1NC(=O)C2CCCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,train,1
CCC(C)C1NC(=O)C2CCCCN2C(=O)C(CC2CO2)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,train,1
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,train,15
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,13
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,train,17
CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)NC1=O,train,1
CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)C)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)CC)N(C)C1=O,train,1
CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,train,1
CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)CO)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)NC1=O,val,1
CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(C)O)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,val,1
CCC(C)C1NC(=O)C2CCCN2C(=O)C(CC(O)CCl)OC(=O)CCNC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C1=O,val,13
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,31
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,10
CCC(C)C1NC(=O)C2CCCN2C(=O)C2CCCN2C(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2)NC1=O,train,7
CCC(C)C1NC(=O)C2CCCN2C1=O,train,6
CCC(C)C1NC(=O)C2CSC(=N2)C(C(C)CC)NC(=O)c2csc(n2)CNC(=O)C2N=C1OC2C,train,9
CCC(C)C1NC(=O)C2CSSCCC=CC(CC(=O)NC(CCSC)C(=O)N2)OC(=O)CC1O,train,1
CCC(C)C1NC(=O)CNC(=O)C2Cc3c([nH]c4cc(O)ccc34)S(=O)CC(NC(=O)CNC1=O)C(=O)NC(CC(N)=O)C(=O)N1CC(O)CC1C(=O)NC(C(C)C(C)O)C(=O)N2,train,1
CCC(C)C1NC(=O)c2c1n(C)c1ccccc1c2=O,train,14
CCC(C)C1NC(=O)c2ccccc2NC1=O,test,25
CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(NC(C)=O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,train,97
CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(NC)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,train,25
CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,test,107
CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,test,14
CCC(C)C=C(C)C=CC1=CC2=C(CO1)C(OC(C)=O)C(C)(O)C(=O)C2,val,5
CCC(C)C=C(C)C=CC1=CC2=C(CO1)C(OC(C)=O)C(C)(O)C(=O)C2Cl,train,7
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2(O)C(OC)O1,train,6
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(=O)C2=CN1CCO,train,4
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2=CO1,test,6
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2(O)C(OC)O1,train,10
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(C)C(=O)O,train,12
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CC(=O)O)C(=O)O,train,10
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCC(=O)O)C(=O)O,train,11
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCC(=O)O)C(N)=O,val,2
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1C(CCCN=C(N)N)C(=O)O,train,12
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCC(=O)O,train,33
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCCCC(N)C(=O)O,test,6
CCC(C)C=C(C)C=CC1=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=C1C=CC(C)=CC(C)CC,train,5
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CN1CCO,train,7
CCC(C)C=C(C)C=CC1=CC2=C(Cl)C(=O)C(C)(OC(C)=O)C(=O)C2=CO1,val,3
CCC(C)C=C(C)C=CC1=CC2=CC(=O)C3(C)OC(=O)C(C(C)=O)C3C2=CO1,train,26
CCC(C)C=C(C)C=CC1=CC2=CC(=O)C3(C)OC(C)(O)C(C(=O)OC)C3C2=CO1,val,6
CCC(C)C=C(C)C=Cc1cc(O)c(C)c(O)c1C=O,train,5
CCC(C)C=C(C)C=Cc1cc2c(cn1)C(=O)C(C)(OC(C)=O)C(=O)C2Cl,test,31
CCC(C)C=CC1=CC2=C(Cl)C(=O)C3(C)OC(=O)C(C(=O)C(C)C(C)O)=C3C2=CO1,train,7
CCC(C)C=CC=CCC(C)CC(C)C=CC=CC(O)C(CO)C(=O)NC(CCCCN=C(N)N)C(=O)O,train,13
CCC(C)CC(=O)O,train,6
CCC(C)CC(=O)OC1C(=O)C(CO)=CC(O)C1C(C)C,train,34
CCC(C)CC(=O)OC1C(=O)C(CO)=CC(OC(C)=O)C1C(C)C,train,17
CCC(C)CC(=O)OC1C(OC(=O)C(C)CC)C(CO)OC(OC2(CO)OC(COC(C)=O)C(O)C2OC(C)=O)C1OC(=O)C(C)CC,test,1
CCC(C)CC(=O)OC1C(OC2(CO)OC(CO)C(O)C2O)OC(CO)C(OC(=O)CC(C)C)C1OC(=O)CCCC(C)C,train,1
CCC(C)CC(C)C(O)C(C)C(=O)OC(C(C)CC(C)CC)C(C)C(=O)O,train,8
CCC(C)CC(C)C=C(C)C1OC(c2c(O)c(C3(O)CCC(=O)CC3O)cn(C)c2=O)CCC1C,train,1
CCC(C)CC(C)C=C(C)C1OC(c2c(O)c(C3(O)CCC(OC)(OC)CC3O)cn(C)c2=O)CCC1C,train,1
CCC(C)CC(C)C=CCCC(O)C(Cc1ccc(O)cc1)NC,test,17
CCC(C)CC(C)CC(CO)CC(C)=CC(C)=CC(CC(C)C(=O)O)C(=O)O,train,23
CCC(C)CC(C)CCCCCC=CC(=O)NC1=COC(CC(O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(O)C1O,train,1
CCC(C)CCC(=O)OC1C(CO)OC(OC(=O)C(C)C)C(O)C1OC(=O)CCC(C)C,train,1
CCC(C)CCC(O)C1CC(CO)OC1=O,test,3
CCC(C)CCC(O)CC(=O)OC(CCCCC(C)C)CC(=O)NC(CO)C(=O)O,train,16
CCC(C)CCCC(=O)OC1C(OC(=O)CCC(C)CC)C(CO)OC(OC2(COC(C)=O)OC(CO)C(O)C2O)C1OC(=O)C(C)C,train,1
CCC(C)CCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O,test,1
CCC(C)CCCCCCCCCCC(=O)O,train,3
CCC(C)CNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,4
CCC(C)CNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,4
CCC(C)CNC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CCC(C)CNC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,val,3
CCC(C)CNCC(=O)N1CCc2sccc2C1COc1cccc(C)c1,train,5
CCC(C)COC(=O)C(C)CC,train,2
CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2cc([N+](=O)[O-])ccc2F)n1,train,5
CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1,val,16
CCC(C)N(CC(O)c1cccn1Cc1ccccc1F)C(C)CC,train,1
CCC(C)N1CCN(Cc2cc(OC)c(OC)c(OC)c2)CC1,train,5
CCC(C)N1c2ccccc2C(=O)N(C)c2cnc(Nc3ccc(C(=O)N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc21,train,5
CCC(C)NC(=O)C1CCN(S(=O)(=O)c2cn(C(C)C)cn2)CC1,train,7
CCC(C)NC(=O)Cn1c(=O)cc(-c2nc(C(C)C)no2)c2ccccc21,train,4
CCC(C)NC(=O)Cn1ncc2c(c1=O)N(C)C(=O)CS2,train,7
CCC(C)NC(=O)NC1(C(F)(F)F)Oc2ccc(Cl)cc2O1,test,9
CCC(C)NC(=O)c1cc2c(=O)n3cccc(C)c3nc2n1C,train,5
CCC(C)NC(=O)c1ccc(Cn2nc(C)c(S(=O)(=O)N(C)C)c2C)cc1,train,7
CCC(C)NC(=O)c1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1,val,2
CCC(C)NC(N)=O,val,7
CCC(C)NS(=O)(=O)c1ccc(F)c(C(=O)Nc2ccc(F)c(F)c2)c1,train,12
CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-],train,6
CCC(C)Nc1cc(C(=O)NC2CC3CCC(C2)N3c2ccc(C(=O)C3CC3)cn2)c(C)cc1C(N)=O,train,9
CCC(C)Nc1nc(C)nc2c(-c3ccc(OC)nc3C)c(C)nn12,train,4
CCC(C)Nc1nc(NC(C)(C)C)nc(N2CCOCC2)n1,train,5
CCC(C)Nc1nc(OC(C(F)(F)F)C(F)(F)F)nc(N(CC)CC)n1,train,6
CCC(C)OC(=O)C1=C(C)N=C2CC(c3ccc(Cl)cc3)CC(=O)C2C1c1cc(OC)c(OC)c(OC)c1,val,7
CCC(C)OC(=O)N1CCCCC1CC(=O)O,train,16
CCC(C)OC(=O)N1CCCCC1CCO,train,33
CCC(C)OC(=O)c1c(N)n(C2CCCCC2)c2nc3ccccc3nc12,train,10
CCC(C)OC(=O)c1ccc(O)cc1,val,8
CCC(C)Oc1ccc(C(=O)O)cc1,train,14
CCC(C)SSc1ncc[nH]1,train,5
CCC(C)Sc1nnc(Cn2c(=O)sc3ccccc32)n1-c1ccc(OC)cc1,test,6
CCC(C)c1[nH]c(O)c(C(C)=O)c1O,train,23
CCC(C)c1c(O)c(=O)c2c(cc(O)c3c(=O)c4c(O)cccc4c(=O)c32)c1=O,train,1
CCC(C)c1c(O)c(C(=O)C2C3C(C)CC(C)CC3C=CC2C2(C)OC2C)c(O)n1C,train,5
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,train,16
CCC(C)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1,train,10
CCC(C)c1ccc(O)cc1,train,2
CCC(C)c1ccc(OC2OC(CO)C(O)C(O)C2NC(C)=O)cc1,train,64
CCC(C)c1cccc(C(C)CC)c1O,train,3
CCC(C)c1ccccc1OC(=O)NC,train,12
CCC(C)c1ccccc1OCC(O)CSc1ccccn1,train,5
CCC(C)c1nc2c(CCCN=C(N)N)nc(-c3c[nH]c4ccccc34)cn2c1O,val,3
CCC(C)c1nc2c(CCCN=C(N)N)nc(-c3c[nH]c4ccccc34)cn2c1OS(=O)(=O)O,train,2
CCC(C)n1[nH]c(=O)c2c1NC(=O)CSC2c1ccc(Cl)cc1Cl,train,10
CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O,train,28
CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCNCC4)nc3)cc21,train,10
CCC(C)n1cc(C)c2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(Br)cc21,train,10
CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(Cl)cc6Cl)O5)cc4)CC3)cc2)c1=O,train,22
CCC(C=C(C)C1CC(OC)CC(O)C(C)(C)C2(O)OC(CC(OC)C(O)C(=O)O1)CC(OC)C2O)CO,train,2
CCC(C=CC(C)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C)C(C)C,test,6
CCC(C=CC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C,train,311
CCC(C=CC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C)C(C)C,train,24
CCC(C=CC(C)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C)C(C)C,val,9
CCC(C=CC=CCC=CCC=CCC=CCC=CCCC(=O)O)OO,train,2
CCC(C=CC=CCC=CCC=CCC=CCCCC(=O)O)OO,train,1
CCC(CC#N)OC(=O)NC(C)c1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1,train,20
CCC(CC(c1ccccc1)c1c(O)c2ccccc2oc1=O)=NNC(N)=S,train,10
CCC(CC)(NC(=O)C(C)C)C(=O)NC(CCCN=C(N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1,train,8
CCC(CC)C(=O)N1CCC(NC(=O)N(CC)CC)CC1,test,5
CCC(CC)C(=O)N1CCCn2nc(-c3ccc(OC)c(OC)c3)cc2C1,train,6
CCC(CC)C(=O)N1CCN(c2nccn2-c2ccc(C)cc2)CC1,train,5
CCC(CC)C(=O)N1CCc2c(c(C(=O)N3CCCC(C(=O)Nc4ccccc4C)C3)nn2C)C1,train,13
CCC(CC)C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12,train,10
CCC(CC)C(=O)NCCNc1ccc(Nc2cccc(C)n2)nn1,train,19
CCC(CC)C(=O)Nc1nonc1-c1ccc2c(c1)CCCC2,train,13
CCC(CC)C(=O)O,train,2
CCC(CC)C(=O)OC12C(OC(=O)C(C)C)C(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C,train,17
CCC(CC)C(NC(C)=O)C1C(N=C(N)N)CC(C(=O)O)C1O,val,16
CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1,train,7
CCC(CC)CC1(C(=O)Nc2ccccc2SC(=O)C(C)C)CCCCC1,val,5
CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1,val,32
CCC(CC)N1CCN(Cc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1,train,6
CCC(CC)NC(=O)CCC1CCN(c2cc(NC3CC3)ncn2)CC1,val,7
CCC(CC)NCc1cc(OC)c(O)c(OC)c1,train,1
CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-],train,39
CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C,train,4
CCC(CC)OC1C=C(C(=O)O)CC(N)C1NC(C)=O,val,66
CCC(CC)c1cc(NC2CCC(N)C2)n2nccc2n1,train,4
CCC(CC)c1nc(C#N)c(NCc2ccccc2Cl)o1,val,4
CCC(CC)c1nc(Nc2ccc(C)c(Cl)c2)c2ccccc2n1,train,5
CCC(CC)c1nc(Nc2cccc(C(C)=O)c2)c2ccccc2n1,train,6
CCC(CC)c1nnc(NC(=O)CS(=O)(=O)Cc2ccccc2)s1,train,10
CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21,val,7
CCC(CC1CCC(C(C)C(=O)O)O1)OC(=O)C(C)C1CCC(CC(C)=O)O1,train,22
CCC(CCC(C)=O)COC(=O)CCCCC(=O)O,test,11
CCC(CCC(C)=O)COC(=O)c1cc(C(=O)O)ccc1C(=O)O,train,11
CCC(CCC(C)=O)COC(=O)c1ccccc1C(=O)O,train,9
CCC(CCC(C)=O)COC(=O)c1ccccc1O,test,7
CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C,train,66
CCC(CCC(C)C1CCC2C3CC=C4CC(OC5OC(CO)C(O)C(O)C5O)CCC4(C)C3CCC12C)C(C)C,train,67
CCC(CCC(C)C1CCC2C3CC=C4CC(OS(=O)(=O)O)CCC4(C)C3CCC12C)C(C)C,val,8
CCC(CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(C)C,train,4
CCC(CCC(C)O)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,train,9
CCC(CCC(C)O)COC(=O)CCCCC(=O)O,val,10
CCC(CCC(C)O)COC(=O)c1ccc(C(=O)O)cc1,train,6
CCC(CCC(C)O)COC(=O)c1ccccc1C(=O)O,train,9
CCC(CCC(C)O)COC(=O)c1ccccc1O,train,11
CCC(CCC(C)O)COP(=O)(Oc1ccccc1)Oc1ccccc1,train,16
CCC(CCCC(=O)O)COC(=O)CCCCC(=O)O,train,12
CCC(CCCC(=O)O)COC(=O)c1ccc(C(=O)O)cc1,train,6
CCC(CCCC(=O)O)COC(=O)c1ccccc1C(=O)O,train,9
CCC(CCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1,train,1
CCC(CCCCCCC(C)CCC(=O)O)c1ccc(S(=O)(=O)O)cc1,train,1
CCC(CCOC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O)C(C)(C)O,train,9
CCC(CNc1cc(C)nc2ncnn12)(OC)c1ccccc1,train,5
CCC(CO)(CO)CO,train,1
CCC(CO)(CO)COCC(CC)(CO)CO,train,12
CCC(CO)(c1ccccc1)N(C)C,train,1
CCC(CO)C(=O)O,train,3
CCC(CO)N=CC12CCC(O)CC1(O)CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O,train,52
CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,train,23
CCC(CO)NCCNC(CC)CO,train,41
CCC(CO)NS(=O)(=O)c1cc(-c2nnc3c4ccccc4c(C)nn23)ccc1C,train,15
CCC(CO)Nc1nc(N(C)Cc2ccccc2)c2ncn(C(C)C)c2n1,train,5
CCC(CO)Nc1nc(NCc2ccc(-c3ccccn3)cc2)c2ncn(C(C)C)c2n1,train,1
CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1,train,6
CCC(CO)Nc1nc(Nc2cccc(-c3ccccn3)c2)c2ncn(C(C)C)c2n1,train,1
CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,train,21
CCC(COc1cccnc1C1CCN(C(=O)C(Cc2ccc(Cl)cc2Cl)NC(=O)N2CCCC2)CC1)N1CCCC1,train,4
CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,train,1
CCC(N)C(=O)N(CC(=O)O)C(=O)CCC(N)C(=O)O,train,2
CCC(N)C(=O)O,train,25
CCC(N)CNc1ccnc(-c2cc(-c3cnn(C)c3)ccc2O)n1,train,13
CCC(N)Cc1c[nH]c2ccccc12,train,1
CCC(NC(=O)C(C)NC)C(=O)N1CC(O)CC1Cc1c(-c2[nH]c3cc(F)ccc3c2CC2CC(O)CN2C(=O)C(CC)NC(=O)C(C)NC)[nH]c2cc(F)ccc12,train,24
CCC(NC(=O)C(CS(=O)(=O)CC1CC1)NC(c1ccc(F)cc1)C(F)(F)F)C(=O)C(=O)NC1CC1,train,18
CCC(NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,test,10
CCC(NC(=O)CC(NC(=O)C(CO)NC(=O)C(CC)NC(=O)c1ccc[nH]1)c1ccccc1)C(=O)O,train,15
CCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O,train,55
CCC(NC(=O)CCC(N)C(=O)O)C(=O)O,train,1
CCC(NC(=O)CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)NC(Cc1ccccc1)C(=O)O,train,1
CCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,val,8
CCC(NC(=O)Cc1c(C)c2ccc(OC)c(C)c2oc1=O)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)O,test,1
CCC(NC(=O)Nc1sc2c(c1C(N)=O)CCC2)(C(F)(F)F)C(F)(F)F,train,9
CCC(NC(=O)c1c(C)c(-c2ccccc2)nc2ccccc12)c1ccccc1,test,14
CCC(NC(=O)c1c(NS(C)(=O)=O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,train,11
CCC(NC(=O)c1c(O)c(-c2ccccc2)nc2ccccc12)c1ccccc1,train,10
CCC(NC(=O)c1cc(F)ccc1NS(=O)(=O)c1cccc2cccnc12)c1ccccc1,train,15
CCC(NC(=O)c1cc2cc(OC)ccc2n1C)C(=O)NCCc1c[nH]c2ccccc12,train,9
CCC(NC(=O)c1ccc(CNC(=O)C2CCCO2)cc1)C(=O)O,test,5
CCC(NC(=O)c1ccc2c(c1)nc1n2CCN(Cc2ccccc2)C1=O)c1cccs1,train,9
CCC(NC(=O)c1ccccc1NC(=O)c1ccc(C)cc1)C(=O)OC,train,2
CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(=O)O,test,10
CCC(NC(C)C)C(O)c1ccc(O)c(O)c1,train,1
CCC(NC)C(=O)c1ccccc1,test,1
CCC(NS(=O)(=O)c1ccc2c(c1)Cc1cc(S(=O)(=O)NC(CC)C(=O)O)ccc1-2)C(=O)O,train,6
CCC(Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1,train,8
CCC(Nc1cc(C)nc2c(-c3ccc(OC)cc3C)c(C)nn12)c1nc(C)no1,val,9
CCC(Nc1ccc(C)cc1C)C(=O)NN=Cc1cccc(C)n1,train,9
CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,train,12
CCC(Nc1ncnc2[nH]cnc12)c1oc2ccccc2c(=O)c1-c1cccc(F)c1,train,16
CCC(O)(C(=O)O)c1cc2n(c(=O)c1COC(C)=O)Cc1cc3ccccc3nc1-2,val,1
CCC(O)(C(=O)OCc1ccccc1NC(=O)CCC(=O)O)C(C)O,train,35
CCC(O)(CC)C(=O)O,train,10
CCC(O)C(=O)O,train,8
CCC(O)C(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccccc2N)C(OP(=O)(O)O)C1O,train,2
CCC(O)C(C)C1CCC(C(C)C(=O)O)O1,train,6
CCC(O)C(C=C1C(=O)C=CC1(O)CCCCCCCC(=O)OC)OC(C)=O,train,4
CCC(O)C(O)CC=CCC=CCC=CCC=CCC=CCCC(=O)O,train,3
CCC(O)C(O)CC=CCC=CCC=CCC=CCCCC(=O)O,val,2
CCC(O)C(O)CC=CCC=CCCCCCCCC(=O)O,train,9
CCC(O)C1CC(O)C(C=CC(O)CCCCCCCC(=O)O)O1,train,2
CCC(O)C=CC(O)C1CC(O)C(CCCCCCCC(=O)O)O1,train,2
CCC(O)C=CC1=C(CCCCCCCC(=O)O)C(=O)CC1,val,2
CCC(O)C=CC1C(O)CC(O)C1CC=CCC=CCC=CCCC(=O)O,train,3
CCC(O)C=CC1C(O)CC(O)C1CC=CCC=CCCCC(=O)O,train,3
CCC(O)C=CC1C(O)CC(O)C1CC=CCC=CCCCCCC(=O)O,train,2
CCC(O)C=CC1C(O)CC(O)C1CCCCCCCC(=O)O,val,2
CCC(O)C=CC1OC(C(O)CCCCCCCC(=O)O)CC1O,train,2
CCC(O)C=CC=CC=CC(=O)CCCCCCCC(=O)O,train,2
CCC(O)C=CC=CC=CC(O)CC=CCC=CCC=CCCC(=O)O,val,1
CCC(O)C=CC=CC=CC(O)CC=CCC=CCCCC(=O)O,train,1
CCC(O)C=CC=CCC(O)C=CC=CC=CC(O)CCCC(=O)O,train,1
CCC(O)C=CC=CCC=CCC=CCC=CCC=CCCC(=O)O,train,12
CCC(O)C=CC=CCC=CCC=CCC=CCCCC(=O)O,train,19
CCC(O)CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,train,1
CCC(O)CC(=O)O,train,5
CCC(O)CC(CC)COC(=O)c1ccccc1O,train,6
CCC(O)CC1C(C)=CC2CCCCC2C1(C)C(=O)O,train,2
CCC(O)CC1CCC(C(C)C(=O)O)O1,train,22
CCC(O)CC1CCC(C(C)C(=O)OC(C)CC2CCC(C(C)C(=O)O)O2)O1,train,45
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,train,38
CCC(O)CC1CCC(C(C)C(=O)OC(CC)CC2CCC(C(C)C(=O)O)O2)O1,train,46
CCC(O)CC1OC(=O)C(Cc2ccccc2)NC(=O)c2csc(n2)C(C(C)C)NC(=O)C(C)=CC1C,train,1
CCC(O)CCC=CCC=CCC=CCC=CCCCC(=O)O,val,1
CCC(O)CCCCCC1NC(=O)C2CCCCN2C(=O)C(Cc2ccccc2)NC(=O)C(C)NC1=O,train,2
CCC(O)CCCOC1OC(CO)C(O)C(O)C1O,train,3
CCC(O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12,test,4
CCC(O)c1cnc2[nH]c(=O)[nH]c(=O)c2n1,train,2
CCC(O)c1cnc2[nH]c(N)nc(=O)c2n1,val,1
CCC(O)c1oc(=O)cc(OC)c1CO,train,6
CCC(Oc1ccc(F)c(C(F)(F)F)c1)C(=O)NCc1ccccc1,train,1
CCC(Oc1ccccc1)C(=O)NC(C)C1CC2CCC1C2,train,5
CCC(Oc1ccccc1)c1nn2c(CN(CC)CC)nnc2s1,test,2
CCC(Oc1nc(Oc2cc(C)cc(-c3cccc(CN)c3)c2)c(F)cc1F)C(=O)O,train,10
CCC(Sc1ccccc1)C(=O)Nc1nnc(-c2ccccc2)s1,train,10
CCC(Sc1nc2c(=O)[nH]cnc2n1C)C(=O)Nc1ccc(C(C)C)cc1,train,5
CCC(Sc1nc2c(=O)[nH]cnc2n1C)C(=O)Nc1ccc(OC)c(Cl)c1,train,5
CCC(Sc1nc2c(=O)[nH]cnc2n1C)C(=O)Nc1cccc(Cl)c1,train,5
CCC(Sc1nc2c(c(=O)n1-c1ccc(C)cc1)SCC2)C(=O)OC,train,4
CCC(Sc1nc2ccccc2c2nc(CCn3nc(C)cc3C)nn12)C(=O)NCc1ccco1,train,8
CCC(Sc1nc2ccccc2o1)C(=O)Nc1nccs1,train,1
CCC(Sc1nc2ccccc2o1)C(=O)Nc1nnc(C)s1,train,1
CCC(Sc1nc2nccnc2c(=O)n1Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1,test,7
CCC(Sc1ncnc2c1nnn2-c1ccc(OC)cc1)C(=O)OC,train,4
CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)N1c2ccccc2Sc2ccccc21,train,8
CCC(Sc1nnc2c3ccccc3n(CC)c2n1)C(=O)Nc1ccccc1OC,train,4
CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,train,11
CCC(c1cccc(O)c1)C(C)CN,train,1
CCC(c1cccc(O)c1)C(C)CN(C)C,train,2
CCC(c1cccc(OS(=O)(=O)O)c1)C(C)CN(C)C,train,16
CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O,train,9
CCC1(C(=O)NC(C)c2ccc(Cl)cc2)C(C)C1(Cl)Cl,test,8
CCC1(C)C(=O)C=C2C(C)=C(C)OCC2(O)C1=O,train,1
CCC1(C)C(NC(=O)C2CCC(=O)N2)C(=O)NC(CC(C)C)C(=O)NC(Cc2ccccc2)C(=O)NC(C(=O)O)Cc2cn1c1ccccc21,train,1
CCC1(C)CC(=O)NC1=O,train,7
CCC1(C)Cc2c(sc3nnn(CC(=O)Nc4cccc(Cl)c4)c(=O)c23)CO1,val,13
CCC1(C)OC(=O)N(C)C1=O,train,1
CCC1(C)OC(=O)N2CCc3ccccc3C21C,test,3
CCC1(C2OC(C3OC(O)(CO)C(C)CC3C)CC2C)CCC(C2(C)CCC3(CC(O)C(C)C(C(C)C(OC)C(C)C(=O)O)O3)O2)O1,train,27
CCC1(C=O)CC(C(=O)OC)C2=Nc3cc(OC)c(O)cc3C23CCN(C(C)=O)C13,train,1
CCC1(CC(=O)C(=O)OC)CCCN2CCC3(C(=O)Nc4cc(OC)c(O)cc43)C21,train,1
CCC1(CC)C(=O)CC=NC1=O,train,4
CCC1(CC)C(=O)NC(=O)NC1=O,train,2
CCC1(CC)C(=O)NCC(C)C1=O,train,3
CCC1(CC)NC(=O)N(CC(=O)Nc2cc(C)cc(C)c2)C1=O,test,10
CCC1(CC2(c3cccc(Cl)c3)CO2)C(=O)c2ccccc2C1=O,train,6
CCC1(O)C(=O)OCc2c1cc1cc3[nH]c4ccccc4cc3n1c2=O,train,6
CCC1(O)C(=O)OCc2c1cc1n(c2=O)C(OCCO)c2cc3ccccc3nc2-1,train,8
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(N)CC3,train,4
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C=NOC(C)(C)C,train,4
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CCNC(C)C,train,5
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Si](C)(C)C,train,4
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1,test,14
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1,train,5
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(O)cccc3nc2-1,train,14
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(OC)cccc3nc2-1,train,64
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1,train,26
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1,train,50
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,val,61
CCC1(O)CC(O)c2c(cc3c(O)c4c(c(O)c3c2O)C(=O)C=CC4=O)C1C(=O)OC,train,9
CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC,train,6
CCC1(O)CC2C3C(C(=O)OC)C4=Nc5ccccc5C45CCN(C31)C25,train,1
CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1,train,4
CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(N)=O)C(O)C5(CC)C=CCN6CCC43C65)C2)C1,train,4
CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1,train,18
CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)C2c2cc3c(cc2OC)N(C)C2C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC32C54)C1,train,1
CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)C2c2cc3c(cc2OC)N(C=O)C2C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC32C54)C1,train,4
CCC1(c2c[nH]cn2)Cc2ccccc2C1,train,3
CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,train,11
CCC1(c2ccc(NC(=O)CCCc3c[nH]c4ccccc34)cc2)CCC(=O)NC1=O,train,17
CCC1(c2cccc(O)c2)CCCCN(C)C1,train,21
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,train,18
CCC1(c2ccccc2)C(=O)NCNC1=O,train,37
CCC1(c2ccccc2)NC(=S)N(c2ccc(C)c(C)c2)N1,test,5
CCC1(c2ccccc2)c2c[nH]nc2N=C2CC(C)(C)CC(=O)C21,test,11
CCC12C(=O)c3c(O)c(C)c(O)c(O)c3C(=O)C1(O)OC1(O)C(=O)c3c(O)c(O)c(C)c(O)c3C(=O)C12CC,train,1
CCC12C=C(C(=O)O)n3c4c(c5ccccc53)CCN(CCC1)C42,train,10
CCC12C=C(C(=O)OC)C3=Nc4c(cc(O)c(OC)c4OC)C34CCN(C3c5cc6c(cc5OC3C1O)N=C1C(C(=O)OC)CC3(CC)C5OC5CN5CCC16C53)C42,val,1
CCC12C=CCN3CCC4(C(=Nc5cc(O)c(C6C=CC7(CC)CC(C(=O)OC)C8=Nc9c(O)cccc9C89CCN6C79)cc54)C(C(=O)OC)C1)C32,train,1
CCC12C=CCN3CCC4(C(=Nc5cc(O)ccc54)C(C(=O)OC)C1)C32,test,1
CCC12C=CCN3CCC4(C(=Nc5cc(OC)c(O)cc54)C(C(=O)OC)C1)C32,train,1
CCC12C=CCN3CCC4(C(=Nc5ccccc54)C(C(=O)OC)C1)C32,train,146
CCC12C=CCN3CCC4(c5ccc(OC)cc5N(C)C4C(O)(C(=O)OC)C1O)C32,train,1
CCC12C=CCN3CCC4(c5ccc(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32,val,47
CCC12C=CCN3CCc4c(n(c5cc(OC)ccc45)C(O)(C(=O)OC)C1)C32,train,1
CCC12C=CCN3CCc4c(n(c5ccccc45)C(C(=O)OC)=C1)C32,train,1
CCC12C=CCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32,train,23
CCC12C=CC[N+]3(CCC4(CC=Cc5ccc(O)c(OC)c5)c5cccc(OC)c5NC43CC1)C2,train,1
CCC12C=CC[N+]3(CCC4(CC=Cc5ccc(O)c(OC)c5)c5ccccc5NC43CC1)C2,train,1
CCC12C=NC3CC1C1C(=O)OC2CC12C3=Nc1ccccc12,train,1
CCC12CC(C(=O)OC)C3=Nc4cc5c(cc4C34CCN(CC3OC31)C42)C1C(O5)C(O)C2(CC)CC(C(=O)OC)C3=Nc4c(cc(O)c(OC)c4OC)C34CCN1C42,train,1
CCC12CC(C(=O)OC)C3=Nc4ccccc4C34CCN(C(c3ccc5c(c3)C3CCN6CC(O)C(O)C7(CC)CCC3(N5)C67)C3OC31)C42,train,1
CCC12CC(C(=O)OC)C3=Nc4ccccc4C34CCN(C(c3ccc5c(c3)C3CCN6CC(OS(=O)(=O)O)C(O)C7(CC)CCC3(N5)C67)C3OC31)C42,val,1
CCC12CC(C(=O)OC)C3=Nc4ccccc4C34CCN(C(c3ccc5c(c3)C3CCN6CC7OC7C7(CC)CCC3(N5)C67)C3OC31)C42,train,2
CCC12CC(C(=O)OC)C3=Nc4ccccc4C34CCN(CC3OC31)C42,train,6
CCC12CC3(C(=O)OC)OC1C=CN1CCc4c(n3c3ccccc43)C12,train,1
CCC12CC34CC(C(=O)OC)C5=Nc6ccccc6C56CCN3C1C1CC3(CC)C5OC5CN5CCC7(c8ccccc8N(C64)C17O2)C53,test,1
CCC12CC3CCC45N(CCC4(O)c4ccccc4N5C3O1)C2,train,1
CCC12CCC34Nc5ccccc5C3CCN(CC3OC31)C24,train,1
CCC12CCC3=Nc4ccccc4C34CCN(C(c3ccc5c(c3)C3CCN6CC7OC7C7(CC)CCC3(N5)C67)C3OC31)C42,test,1
CCC12CCC3N(CCC4c5ccccc5NC43CC1)C2,train,1
CCC12CCCN(CCC3(O)C(=O)Nc4ccccc43)C1OCC2,train,1
CCC12CCCN(CCc3c([nH]c4ccccc34)CC1)C2,train,4
CCC12CCCN3C(=O)C(O)C4c5ccccc5N(C(=O)CC1)C432,train,1
CCC12CCCN3C(=O)C=C(c4ccccc4NC(=O)CC1)C32O,val,2
CCC12CCCN3C(=O)C=C4c5ccccc5N(C(=O)CC1)C432,val,1
CCC12CCCN3C(=O)CC4c5ccccc5N(C(=O)CC1)C432,train,2
CCC12CCCN3CCC4(C(=Nc5ccccc54)C(C(=O)OC)C1)C32,train,41
CCC12CCCN3CCC4(C(=Nc5ccccc54)CC1)C32,train,1
CCC12CCCN3CCC4(c5ccc(OC)c(O)c5N(C(C)=O)C4CC1)C32,test,3
CCC12CCCN3CCC4(c5ccccc5N(C(C)=O)C4C(C(=O)OC)C1)C32,train,20
CCC12CCCN3CCC4(c5ccccc5NC4CC1)C32,train,1
CCC12CCCN3CCc4c(n(c5cc(OC)ccc45)C(O)(C(=O)OC)C1)C32,train,1
CCC12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)C32,test,91
CCC12CCCN3CCc4c(n(c5ccccc45)C(=O)CC1)C32,test,1
CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32,train,165
CCC12CCCN3CCc4c(n(c5ccccc45)C(O)C1)C32,train,8
CCC12CCCN3CCc4c(n(c5ccccc45)C(c4ccc5c(c4)C46CCN7CCCC8(CCC4(C(C(=O)OC)C8)N5C)C76)C1)C32,train,1
CCC12CCCN3CCc4c(n(c5ccccc45)C(c4ccc5c(c4)C46CCN7CCCC8(CCC4(N5)C(C(=O)OC)C8)C76)C1)C32,train,1
CCC12CCCN=C3c4ccccc4N(C(=O)CC1)C32O,train,1
CCC12CCCNC1n1c(c(CCO)c3ccccc31)CC2,train,3
CCC12CCCn3ccc(c31)-c1ccccc1NC(=O)CC2,test,1
CCC12CCc3[nH]c4c(OC)cccc4c3CCN(CC3OC31)C2,train,1
CCC12CN3CC(CC)(CN(C1)C3c1ccccc1)C2=O,train,18
CCC12CN3CCC1CC3C(c1ccnc3ccc(O)cc13)O2,train,8
CCC12NC(C)C3C4COC(CC41)C1(C(=O)Nc4ccccc41)C32,train,1
CCC1=C(C)C(CC2=NC(=Cc3[nH]c(CC4NC(=O)C(C)=C4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)NC1=O,train,2
CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,train,50
CCC1=C(C)CN(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)C1=O,train,9
CCC1=C(CC(=O)OC)C(O)(c2nccc3c2[nH]c2ccccc23)OC1=O,train,2
CCC1=C(CC(=O)OC)C(OC)(c2nccc3c2[nH]c2ccccc23)OC1=O,train,2
CCC1=C(CC2NCCc3cc(OC)c(OC)cc32)CC2c3cc(OC)c(OC)cc3CCN2C1,train,2
CCC1=CC(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(Cl)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC,train,26
CCC1=CC(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC,train,8
CCC1=CC2C(C1)CC2(CN)CC(=O)O,train,8
CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC31C54)C2,train,96
CCC1=CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1,test,2
CCC1=CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13,train,200
CCC1=CN2CCC34C(=Nc5ccccc53)C3(CC5=C6N(C3)c3ccccc3C63CCN6CC(CC)C5CC63)C1CC24,train,1
CCC1=CN2CCC3=c4ccccc4=NC3=C2C=C1,train,3
CCC1=NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)C)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)NC(Cc2ccccc2)C(=O)O)Cc2cn(c3ccccc23)C1=O,train,1
CCC1=NC(=O)C(CCCN=C(N)N)NC(=O)C(C(C)CC)NC(=O)C(NC(=O)C(CC(C)C)NC(=O)NC(Cc2ccccc2)C(=O)O)Cc2cn(c3ccccc23)C1=O,train,1
CCC1=NC(=O)C2CSSCCC=CC(CC(=O)NC(C(C)C)C(=O)N2)OC(=O)C(C(C)C)NC1=O,train,1
CCC1=NC(C(=O)O)CCN1,train,1
CCC1=NC2CC3(C(=O)N(OC)c4ccccc43)C3CC1C2CO3,train,12
CCC1=NN(C(=O)COc2cc(C)cc(C)c2)C(O)(C(F)(F)F)C1,train,5
CCC1=NN(C(=O)c2ccncc2)C(O)(c2ccc(Br)cc2)C1,train,10
CCC1=Nc2ccccc2N=C(NC(=O)C2CC2)C1c1ccc(OC)c(OC)c1,val,15
CCC1C(=CCC(O)CCCCCCCC(=O)O)C(=O)CC1O,train,2
CCC1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1,train,5
CCC1C(=O)N2CCc3c([nH]c4ccccc34)C2CC1C(=COC)C(=O)OC,train,2
CCC1C(=O)N=C(C(=O)O)C(C)C(=O)NC(CCCN=C(N)N)C(=O)NC(C=CC(C)=CC(C)C(Cc2ccccc2)OC)C(C)C(=O)NC(C(=O)O)CCC(=O)N1C,train,12
CCC1C(=O)NC(CC2=NC(=Cc3[nH]c(CC4NC(=O)C(C)C4CC)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)C1C,train,1
CCC1C(=O)NCCN1C(=O)c1ccc(Br)o1,val,5
CCC1C(=O)OC23C=CC4C(C(=O)O)=COC(OC12)C43,train,10
CCC1C(=O)OC23C=CC4C(C(=O)OC)=COC(OC12)C43,train,11
CCC1C(=O)OCC1Cc1cncn1C,train,31
CCC1C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1,train,2
CCC1C(C(=COC)C(=O)OC)CC2c3[nH]c4ccccc4c3CCN2C1c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2,train,1
CCC1C(C(=COC)C(=O)OC)CC2c3[nH]c4ccccc4c3CCN2C1c1c(O)cc2c(c1O)CC(O)C(c1ccc(O)c(O)c1)O2,train,1
CCC1C(C)CC2C1C=CC1C3CC=CC(=O)NCCCc4[nH]c(O)c(c4O)C(=O)C=CC3CC12,train,3
CCC1C(C)CC2C3CC4=CCC(=O)c5c(O)[nH]c(c5O)CCCNC(=O)C=CCC4C3C3OC3C12,train,5
CCC1C(COc2nccc3cc(C(N)=O)c(OC)cc23)NC(=O)C1F,train,5
CCC1C(O)C2C(CC(O)C3(C)C(C(C)CC(C)C(=O)O)CCC23)C2(C)CCC(O)CC12,train,14
CCC1C(O)C2C3CCC(C(C)CCC(=O)O)C3(C)CCC2C2(C)CCC(O)CC12,train,7
CCC1C(O)C2C3CCC(C(C)CCOS(=O)(=O)O)C3(C)CCC2C2(C)CCC(O)CC12,test,5
CCC1C(O)CC(O)C1C=CC(O)CC=CCC=CCC=CCCC(=O)O,train,2
CCC1C(O)CC(O)C1C=CC(O)CC=CCC=CCCCC(=O)O,val,1
CCC1C(O)CC(O)C1C=CC(O)CCCCCCCC(=O)O,train,2
CCC1C(c2ccccc2)=NNc2nc3c(c(=O)n(C)c(=O)n3C)n21,test,4
CCC1C2=CCCN3C(=O)OC(C1O)C23,train,2
CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O,train,31
CCC1C2CCCCN3C(=O)CC(C4C(C)C(=O)OC14)C23,test,3
CCC1C2CCCCN3C(C4CC(C)C(=O)O4)CC(C4C(C)C(=O)OC14)C23,train,21
CCC1C2CCCCN3CCC(C4C(C)C(=O)OC14)C23,train,2
CCC1C2CCN3CCC4(C(=Nc5ccccc54)C2C(=O)OC)C13,train,11
CCC1C2CC[N+]3([O-])CCC4(C(=Nc5ccccc54)C2C(=O)OC)C13,train,1
CCC1C=CC=CCC(C)C(O)C(C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)C=CC(=O)OC2C(C)C(CC1)OC1(CCC(C)C(CC(C)O)O1)C2C,val,25
CCC1C=CC=CCC(C)C(O)C(C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)C=CC(=O)OC2C(C)C(CC1)OC1(OC(CC(C)O)C(C)CC1=O)C2C,train,9
CCC1C=CC=CCC(C)C(O)C(C)(O)C(=O)C(C)C(O)C(C)C(=O)C(C)C(O)C(C)C=CC(=O)OC2C(C)C(CC1O)OC1(CCC(C)C(CC(C)O)O1)C2C,train,4
CCC1CC(=Cc2ccc(OC)cc2)C(=O)C(=Cc2ccc(OC)cc2)C1,train,4
CCC1CC(=Cc2cccnc2)C(=O)C(=Cc2cccnc2)C1,val,5
CCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1,train,1
CCC1CC(C)C(O)(C=CC(C)=CC(C)C(O)CC)C(C)C1=O,train,2
CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C,train,6
CCC1CC2C(=O)CCC2C(C(=O)N=C(C(=O)O)C(C)C)C1,train,1
CCC1CC2C(=O)CCC2C(C(=O)N=C(C(=O)O)C(C)CC)C1,train,2
CCC1CC2C(C)=CC3CCCCC3C2(C)C2(OC(=O)C(C)(O)OC2=O)O1,val,4
CCC1CC2C3CC=C4CC(OC(C)=O)CCC4(C)C3CCC2(C)C1C(C)=O,test,57
CCC1CC2CC(OC3OCC(OC)C(OC)C3OC)C(C)(C)C(CC(=O)OC(CC)CC3CC(OC4OCC(OC)C(OC)C4OC)C(C)(C)C(CC(=O)O1)O3)O2,train,1
CCC1CC2CC3(C(=O)OC)c4[nH]c5ccccc5c4CCN(C2OC)C13,test,1
CCC1CC2CC3c4[nH]c5cc(C6CCC(=O)N6)c(OC)cc5c4CCN(C2)C13,train,1
CCC1CC2CC3c4[nH]c5cc(CC(c6ccc(O)c(OC)c6)C(O)c6ccc(O)c(OC)c6)c(OC)cc5c4CCN(C2)C13,train,1
CCC1CC2CC3c4[nH]c5cc(OC)ccc5c4CCN(C2)C13,train,3
CCC1CC2CC3c4[nH]c5ccc(OC)cc5c4CCN(C2)C13,train,4
CCC1CC2CC3c4[nH]c5ccccc5c4CCN(C2)C13,train,4
CCC1CC2CC3c4c(C=O)c5cc(OC)ccc5n4CN(C2)C13,train,1
CCC1CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O1,train,18
CCC1CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O1,val,20
CCC1CC2CCC(O2)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O1,train,11
CCC1CC2CCC(O2)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)OC(CC)CC2CCC(O2)C(C)C(=O)OC(C)CC2CCC(O2)C(C)C(=O)O1,train,18
CCC1CC2CN3CCC4(O)C(=Nc5ccc(OC)cc54)C(C(=O)OC)(C2)C13,train,5
CCC1CC2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)C(C(=O)OC)(C2)C13,test,2
CCC1CC2CN3CCc4c([nH]c5ccc(OC)cc45)C(C(=O)OC)(C2)C13,train,4
CCC1CC2CN3CCc4c([nH]c5ccccc45)C(C(=O)OC)(C2)C13,train,9
CCC1CC=C2OC=CC(=O)C2(O)C1O,val,3
CCC1CCC(=O)O1,train,4
CCC1CCC(CCC(=O)O)c2ccc(S(=O)(=O)O)cc21,train,1
CCC1CCC(NCc2cc3c(cc2OC)C2CC2C(=O)N3C)C(c2ccccc2)N1,train,8
CCC1CCC2(O)OC3CC(=O)C2(O)C1O3,train,3
CCC1CCC2OC3CC(O)C2(O)C1O3,train,1
CCC1CCCC(OC2CCC(N(C)C)C(C)O2)C(C)C(=O)C2=CC3C(C=CC4CC(OC5OC(C)C(OC)C(OC)C5OC)CC43)C2CC(=O)O1,train,27
CCC1CCCCN1C(=O)C[n+]1c(=O)n(CCc2cccs2)c(O)c2sccc21,train,4
CCC1CCCCN1C(=O)Cc1csc(NC(=O)C2CC2)n1,train,9
CCC1CCCCN1CCCNC(=O)c1ccc2c(=O)n(Cc3ccc(OC)cc3)c(=O)[nH]c2c1,train,10
CCC1CCc2nc3sc(C(=O)c4cc(OC)ccc4OC)c(N)c3cc2C1,train,5
CCC1CN(C(=O)NCC(F)(F)F)CC1c1cnc2cnc3[nH]ccc3n12,train,10
CCC1CN(C)C2Cc3c([nH]c4ccccc34)C(=O)CC1C2C(=O)OC,train,10
CCC1CN(C)C2Cc3c([nH]c4ccccc34)C(c3cc4[nH]c5c(c4cc3OC)CCN3CC4CC5C3C(C(C)O)C4)CC1C2C(=O)OC,train,1
CCC1CN(C)C2Cc3c([nH]c4ccccc34)C(c3cc4c(cc3OC)C(=O)C3(CCN5CC6CC(CC)C5C3C6)N4)CC1C2C(=O)OC,test,1
CCC1CN(C)C2Cc3c(n(C)c4ccccc34)C(=O)CC1C2C(=O)OC,train,2
CCC1CN(C)CC2(C(=O)OC)Cc3c([nH]c4ccccc34)C(=O)CC12,train,8
CCC1CN(C)CC2C(=O)c3c([nH]c4ccccc34)C(=O)CC12,train,1
CCC1CN(C)CC2Cc3c([nH]c4ccccc34)C(=O)CC12,train,2
CCC1CN(S(=O)(=O)c2cc(-c3cc(C)no3)cs2)c2cc(Cl)ccc2O1,train,1
CCC1CN(c2nc(N)c(C(N)=O)nc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2)CC1,train,5
CCC1CN2C=NC(N3CCN(C(=O)CCc4c(C)noc4C)CC3)=CC2=N1,train,4
CCC1CN2CC3(CC2CC1C(=COC)C(=O)OC)C(=O)Nc1ccccc13,train,1
CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,train,118
CCC1CN2CCC1CC2C(O)c1ccnc2ccccc12,train,2
CCC1CN2CCC3(C(=O)Nc4cccc(O)c43)C2CC1C(=COC)C(=O)OC,train,6
CCC1CN2CCC3(C(=O)Nc4ccccc43)C2CC1C(=COC)C(=O)OC,train,222
CCC1CN2CCC3(O)C(=Nc4cccc(OC)c43)C2CC1C(=COC)C(=O)OC,test,8
CCC1CN2CCC34C5=C(CC6(CC7CC(CC)N8CCC9(C6=Nc6ccccc69)C78)CN5c5ccccc53)C1CC24,train,4
CCC1CN2CCC34C5=C(CC6(CN5c5ccccc53)C(=O)C3(c5ccccc5N)CCN5CC(CC)C6CC53)C1CC24,val,1
CCC1CN2CCC34C5=C(CC6(CN5c5ccccc53)C3=Nc5ccccc5C35CCN3CC(CC)C6CC35)C1CC24,train,1
CCC1CN2CCc3c([nH]c4cc(OC)c(OC)cc34)C2CC1CCO,train,1
CCC1CN2CCc3c([nH]c4cccc(OC)c34)C2CC1C(=COC)C(=O)OC,train,33
CCC1CN2CCc3c([nH]c4ccccc34)C2CC1C(=COC)C(=O)OC,train,36
CCC1CN2CCc3c([nH]c4ccccc34)C2CC1CC1NCCc2c1[nH]c1ccccc21,test,3
CCC1CN2CCc3c([nH]c4ccccc34)C2CC1CC=O,test,5
CCC1CN2CCc3c([nH]c4ccccc34)C2CC1CCO,val,5
CCC1CN2CCc3c([nH]c4ccccc34)C2CC1Cc1nccc2c1[nH]c1ccccc12,train,1
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(O)c(OC)cc21,train,20
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1=NCCc2cc(OC)c(OC)cc21,train,16
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(O)c(OC)cc21,test,69
CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21,val,100
CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,train,10
CCC1C[N+]2([O-])CCc3cc(OC)c(OC)cc3C2CC1CC1NCCc2cc(OC)c(OC)cc21,train,18
CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccc(N(C)C)cc2)N(C)C(=O)C2CCCN2C1=O,train,10
CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(C(C)O)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O,train,11
CCC1NC(=O)C2C(Cl)C(Cl)CN2C(=O)C(CC)NC(=O)CC(c2ccccc2)NC(=O)C(CO)NC1=O,train,15
CCC1NC(=O)C2CCCN2C1=O,val,1
CCC1NC(C(=O)O)Cc2c1[nH]c1ccccc21,train,1
CCC1NC2CC3(C(=O)N(OC)c4cc(OC)ccc43)C3CC1C2CO3,train,2
CCC1NC2CC3(C(=O)N(OC)c4cc(OC)ccc43)C3OCC2C1C3O,train,2
CCC1NC2CC3(C(=O)N(OC)c4ccccc43)C3CC1C2CO3,train,2
CCC1OC(=O)C(C)(F)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)OC12C,train,10
CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)OC12C,train,6
CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)CC(C)C(=O)C=CC1(C)O,test,19
CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,train,5
CCC1OC(=O)C(C)C(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CNC(C)C(O)C1(C)O,train,4
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOC)C(C)C(O)C1(C)O,val,4
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O,train,144
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,test,92
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C2OC(=O)OC12C,train,4
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C2NC(COCCOC)OC(C2C)C1(C)O,val,4
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,train,46
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CNC(C)C(O)C1(C)O,train,13
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,train,65
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C2(C)CC(C)=C(O2)C(C)C(O)C1(C)O,train,1
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(NC)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,train,6
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC([N+](C)(C)[O-])C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,train,8
CCC1OC(=O)C(C)CC(C)C(=O)C(C)=CC(C)C(=O)C=CC1(C)O,train,5
CCC1OC(=O)C=CC(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)CC(C)C(=O)C=CC2OC2C1(O)COC1OC(C)C(O)C(OC)C1OC,train,5
CCC1OC(=O)C=CC(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)CC(C)C(=O)C=CC2OC2C1COC1OC(C)C(O)C(OC)C1OC,test,4
CCC1OC(=O)C=CC(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)CC(C)C(=O)C=CC=CC1COC1OC(C)C(O)C(OC)C1OC,train,3
CCC1OC(=O)CC(O)C(C)C(OC2CC(N(C)C)C(OC3CC(C)(O)C(O)C(C)O3)C(C)O2)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1COC1OC(C)C(O)C(OC)C1OC,train,2
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,test,11
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CCCCC2)CC(C)C(=O)C=CC(C)=CC1CN1CCCCC1,train,7
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,train,66
CCC1OC(=O)c2c(OC)cc(=O)oc21,train,2
CCC1OC(=O)c2cc(O)ccc21,train,5
CCC1OC(C(O)C=CC(O)CCCCCCCC(=O)O)CC1O,val,2
CCC1OC1CC=CCC=CCC=CCC=CCC=CCCC(=O)O,train,4
CCC1OC1CC=CCC=CCC=CCC=CCCCC(=O)O,train,2
CCC1OC1CC=CCC=CCCCCCCCC(=O)O,train,2
CCC1OC2(CC(=O)O)CC3Cc4c(O)c(O)c(O)c(O)c4C(=O)C3C(O2)C1C,train,2
CCC1OC2(CCC1C)CC1CC(CC=C(C)CC(C)C=CC=C3COC4C(=NO)C(C)=CC(C(=O)O1)C34O)O2,test,7
CCC1OC2OC(C=CC=CC=Cc3oc(=O)cc(OC)c3C)C(O)C2(C)C1(C)O,train,14
CCC1OCC(COc2ccc(Oc3ccccc3)cc2)O1,train,5
CCC1Oc2ccccc2C(=O)N(CC(=O)c2cc(F)ccc2OC)C1=O,train,5
CCC1SC(CC)C(=O)N(CC(=O)Nc2cccc(C)c2C)C1=O,test,10
CCC1c2cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)c4c3nc(cc4[nH]c(cc(n2)C1C)c(C(C)=O)c4C)C(C)C3CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C,test,1
CCC=C(C)C(O)C(C)C(=O)NCC(=O)C(C)C(O)C(C)C(=O)O,train,20
CCC=C(C)C(O)C(C)C=C(C)C=CCC(C)=CCc1[nH]c(OC)c(OC)c(=O)c1C,val,1
CCC=C(C)C(OC)C(C)C=C(C)C=CCC(C)=CCc1[nH]c(OC)c(OC)c(=O)c1C,val,1
CCC=C(C)C1OC(=O)C(C)N(C)C(=O)C(C(C)C)NC(=O)CN(C)C(=O)C(C(C)CC)N(C)C(=O)C(C(C)C)NC(=O)C(C(C)CC)OC(=O)C(C)=CCC(O)C1C,train,2
CCC=C(C)CC(C)C(=O)C(C)C1(O)OC(C(C)C(=O)CC)C(C)C(O)C1C,test,1
CCC=C(C)c1cc(OC)c(C)c(=O)o1,train,1
CCC=C(OC)C(=O)NC(C)C=C(C)C=C(C)C=CCC(C)C1OC(=O)C(C)CC1C,train,1
CCC=C1C=C2CC(O)C(C)(OC(=O)c3c(C)cc(OC)cc3O)C(=O)C2CO1,train,9
CCC=C1C=C2CC(OC(=O)c3c(C)cc(OC)cc3O)C(C)(O)C(=O)C2CO1,train,13
CCC=C1CC(=O)C=C(OC)C12C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c12,train,1
CCC=C1CC2C(=O)Nc3cc(O)c(OC)cc3C(=O)N2C1,train,1
CCC=C1CC2C(O)Nc3cc(O)c(OC)cc3C(=O)N2C1,train,1
CCC=CC(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(O)(C(=O)c1ccccc1)C2O,train,3
CCC=CC(O)C(O)C1=C(C)C(=O)C2(O1)C(=O)NC(OC)(C(=O)c1ccccc1)C2O,val,40
CCC=CC=C1CCC(=O)C1CCCCCCCC(=O)O,train,2
CCC=CC=CC(CC=CCC=CCC=CCC=CCCC(=O)O)OO,train,2
CCC=CC=CC(CC=CCC=CCC=CCCCC(=O)O)OO,train,1
CCC=CC=CC(CC=CCCCCCCCC(=O)O)OO,test,2
CCC=CC=CC(O)CC=CCC=CC=CC(O)CC=CCCC(=O)O,train,1
CCC=CC=CC(O)CC=CCC=CCC=CCC=CCCC(=O)O,train,10
CCC=CC=CC(O)CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CC=CC(O)CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CC=CC(O)CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,2
CCC=CC=CC(O)CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CC=CC(O)CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,1
CCC=CC=CC(O)CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CC=CC(O)CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CC=CC(O)CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CC=CC(O)CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,2
CCC=CC=CC(O)CC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CC=CC1(C)OC(C)=C(C(=O)OC)C1=O,train,1
CCC=CC=CC1(C)OC(OC)=C(C(=O)C2C(C)C(=O)c3cc(OC)c(O)c(O)c3C2(C)O)C1=O,train,11
CCC=CC=CC=CC=CC=CC=CC=CC(=O)N(C)C1C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)OC1C,train,1
CCC=CC=CC=CC=CC=CC=CCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CC=CC=CC=CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,35
CCC=CC=CC=CC=CCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,1
CCC=CC=CC=CC=CCCCCCCCC(=O)O,val,1
CCC=CC=CC=CCC(=O)C=CCCC=CCC=CCCC(=O)O,train,1
CCC=CC=CC=CCC(=O)CCCCCCCC(=O)O,train,3
CCC=CC=CC=CCC(=O)OC1C(C)C2(O)C3=C(CC(CO)=CC2C2C(C)(C)C12OC(=O)C(C)C)C(=O)C(C)C3,train,2
CCC=CC=CC=CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,1
CCC=CC=CC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,1
CCC=CC=CC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CC=CC=CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,8
CCC=CC=CC=CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,val,1
CCC=CC=CC=CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,test,1
CCC=CC=CCC(=O)OC1C(C)C2(O)C3=C(CC(CO)=CC2C2C(C)(C)C12OC(=O)C(C)C)C(=O)C(C)C3,train,2
CCC=CCC(=O)C=CC=CCC=CCC=CCC=CCCC(=O)O,val,1
CCC=CCC(=O)C=CC=CCC=CCC=CCCCC(=O)O,train,1
CCC=CCC(=O)C=CC=CCC=CCC=CCCCCCC(=O)O,val,1
CCC=CCC(=O)C=CC=CCCCCCCCC(=O)O,val,1
CCC=CCC(=O)CCC(=O)O,test,1
CCC=CCC(=O)OCC1OC(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OP(=O)(O)O)C1O,train,1
CCC=CCC(C=CC1C2CC(OO2)C1CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)OO,train,1
CCC=CCC(C=CC1C2CC(OO2)C1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN)OO,train,1
CCC=CCC(C=CC1C2CC(OO2)C1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OO,train,2
CCC=CCC(C=CC1C2CC(OO2)C1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O)OO,train,2
CCC=CCC(C=CC1C2CC(OO2)C1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN)OO,train,14
CCC=CCC(C=CC1C2CC(OO2)C1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)OO,train,1
CCC=CCC(C=CC=CCC=CCC=CCC=CCCC(=O)O)OO,train,2
CCC=CCC(C=CC=CCC=CCC=CCCCC(=O)O)OO,test,2
CCC=CCC(C=CC=CCCCCCCCC(=O)O)OO,train,9
CCC=CCC(O)C(O)C=CC(=O)CCCCCCCC(=O)O,train,1
CCC=CCC(O)C(O)C=CC(O)C=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC(O)C(O)C=CC(O)C=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC(O)C(O)C=CC(O)C=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,1
CCC=CCC(O)C(O)C=CC(O)C=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC(O)C(O)C=CC(O)C=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC(O)C(O)C=CC(O)CCCCCCCC(=O)O,train,14
CCC=CCC(O)C(O)C=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC(O)C(O)C=CC(O)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC(O)C(O)C=CC(O)CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,1
CCC=CCC(O)C(O)C=CC=CC=CC=CC(O)CC=CCCC(=O)O,train,2
CCC=CCC(O)C(O)C=CC=CC=CC=CC(O)CC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,4
CCC=CCC(O)C(O)C=CC=CC=CC=CC(O)CC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,5
CCC=CCC(O)C(O)C=CC=CC=CC=CC(O)CC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCC=CCC(O)C(O)C=CC=CC=CC=CC(O)CC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,7
CCC=CCC(O)C(O)CC=CCC=CCC=CCC=CCCC(=O)O,train,2
CCC=CCC(O)C(O)CC=CCC=CCC=CCCCC(=O)O,train,2
CCC=CCC(O)C(O)CC=CCCCCCCCC(=O)O,train,2
CCC=CCC(O)C(O)CCC(O)CCCCCCCC(=O)O,train,10
CCC=CCC(O)C=CC1=C(CC=CCCCC(=O)O)C(=O)CC1,train,1
CCC=CCC(O)C=CC1C(=O)CC(O)C1CC=CCCCC(=O)O,train,1
CCC=CCC(O)C=CC1C(O)CC(=O)C1CC=CCC=CCCC(=O)O,train,1
CCC=CCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O,train,2
CCC=CCC(O)C=CC1C(O)CC(O)C1CC(=O)CCCCC(=O)O,train,1
CCC=CCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O,train,3
CCC=CCC(O)C=CC1C(O)CC2OC(=CCCCC(=O)O)CC21,test,1
CCC=CCC(O)C=CC1C2CC(OO2)C1CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC(O)C=CC1C2CC(OO2)C1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC(O)C=CC1C2CC(OO2)C1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,1
CCC=CCC(O)C=CC1C2CC(OO2)C1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,6
CCC=CCC(O)C=CC1C2CC(OO2)C1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,15
CCC=CCC(O)C=CC1C2CC(OO2)C1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC(O)C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O,train,1
CCC=CCC(O)C=CC1OC(O)CC(O)C1CC=CCCCC(=O)O,train,7
CCC=CCC(O)C=CC1OC(O)CC(O)C1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC(O)C=CC1OC(O)CC(O)C1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC(O)C=CC1OC(O)CC(O)C1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,9
CCC=CCC(O)C=CC1OC(O)CC(O)C1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,test,7
CCC=CCC(O)C=CC1OC(O)CC(O)C1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCC=CCC(O)C=CC1OC(O)CC(O)C1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,16
CCC=CCC(O)C=CC=CC=CC(O)CC=CCC=CCCC(=O)O,train,2
CCC=CCC(O)C=CC=CC=CC=CC(O)C(O)CC=CCCC(=O)O,val,4
CCC=CCC(O)C=CC=CC=CC=CC(O)C(O)CCCC(=O)O,val,1
CCC=CCC(O)C=CC=CCC(O)C=CC=CC=CC(O)CCC(=O)O,val,7
CCC=CCC(O)C=CC=CCC=CC=CC(O)C=CCCCC(=O)O,train,7
CCC=CCC(O)C=CC=CCC=CC=CC(O)CC=CCCC(=O)O,train,2
CCC=CCC(O)C=CC=CCC=CC=CC(O)CCCC(=O)O,train,1
CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(=O)O,test,11
CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC(O)C=CC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC(O)C=CC=CCC=CCC=CCCCC(=O)O,train,19
CCC=CCC(O)C=CC=CCCCCCCCC(=O)O,train,17
CCC=CCC(O)C=CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC(O)C=CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,val,5
CCC=CCC(O)C=CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC(O)C=CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC(O)C=CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC(O)C=CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC1=C(C)CCC1=O,val,1
CCC=CCC1=C(CCCCC(CCC(=O)O)OC(C)=O)CCC1=O,train,19
CCC=CCC1=C(CCCCCCCC(=O)O)CCC1=O,train,20
CCC=CCC1C(=O)C=CC1(CCCCC1CCC(=O)O1)OC(C)=O,val,8
CCC=CCC1C(=O)C=CC1(CCCCCCCC(=O)O)OC(C)=O,train,7
CCC=CCC1C(=O)CCC1CC(=O)NC(C(=O)O)C(C)CC,train,5
CCC=CCC1C(=O)CCC1CC(=O)O,train,15
CCC=CCC1C(=O)CCC1CC(=O)OC,train,113
CCC=CCC1C(=O)CCC1CCCCCC(=O)O,train,1
CCC=CCC1C(CC(=O)O)CCC1OC1OC(CO)C(O)C(O)C1O,train,35
CCC=CCC1C(O)CC(O)C1C=CC(O)CC=CCC=CCCC(=O)O,train,3
CCC=CCC1C(O)CC(O)C1C=CC(O)CC=CCCCC(=O)O,train,2
CCC=CCC1C(O)CC(O)C1C=CC(O)CCC(=O)O,test,2
CCC=CCC1C=CC(=O)O1,train,1
CCC=CCC1CCCC(=O)O1,train,1
CCC=CCC1OC1CC=CCC=CCC=CCC=CCCC(=O)O,train,3
CCC=CCC1OC1CC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC1OC1CC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC1OC1CC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCC=CCC1OC1CC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,2
CCC=CCC1OC1CC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC1OC1CC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC1OC1CC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC1OC1CC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCC=CCC1OC1CC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC1OC1CC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC1OC1CC=CCC=CCC=CCCCC(=O)O,train,10
CCC=CCC1OC1CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC1OC1CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC1OC1CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC1OC1CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC1OC1CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,2
CCC=CCC1OC1CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC1OC1CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC1OC1CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC1OC1CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC1OC1CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC1OC1CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC1OC1CC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCC=CCC1OC1CC=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC1OC1CC=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC1OC1CC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCC=CCC=CC=CC(CC=CCC=CCC=CCCC(=O)O)OO,train,2
CCC=CCC=CC=CC(CCCCCCCC(=O)O)OO,train,13
CCC=CCC=CC=CC(O)C=CC(O)CC=CCC=CCCC(=O)O,train,1
CCC=CCC=CC=CC(O)CC=CCC=CCC=CCCC(=O)O,val,3
CCC=CCC=CC=CC(O)CC=CCC=CCCCC(=O)O,train,2
CCC=CCC=CC=CC(O)CCCCCCCC(=O)O,train,20
CCC=CCC=CC=CC=CCC(=O)C=CCCC=CCCC(=O)O,train,1
CCC=CCC=CCC(=O)C=CC=CCC=CCC=CCCC(=O)O,train,1
CCC=CCC=CCC(=O)C=CC=CCC=CCCCC(=O)O,train,1
CCC=CCC=CCC(C=CC=CCC=CCC=CCCC(=O)O)OO,train,2
CCC=CCC=CCC(C=CC=CCC=CCCCC(=O)O)OO,test,2
CCC=CCC=CCC(O)C(O)C=CC=CC=CCC=CCCC(=O)O,train,1
CCC=CCC=CCC(O)C(O)CC=CCC=CCC=CCCC(=O)O,train,2
CCC=CCC=CCC(O)C(O)CC=CCC=CCCCC(=O)O,train,1
CCC=CCC=CCC(O)C(O)CCCCCCCC(=O)O,train,1
CCC=CCC=CCC(O)C=CC1C(O)CC(O)C1CC=CCCC(=O)O,train,2
CCC=CCC=CCC(O)C=CC1C(O)CC(O)C1CCCC(=O)O,train,1
CCC=CCC=CCC(O)C=CC1C(O)CC(O)C1CCCCCC(=O)O,train,2
CCC=CCC=CCC(O)C=CC=CC=CC(=O)CCCC(=O)O,train,1
CCC=CCC=CCC(O)C=CC=CC=CC(O)CC=CCCC(=O)O,train,6
CCC=CCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)O,train,11
CCC=CCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,1
CCC=CCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,3
CCC=CCC=CCC(O)C=CC=CCC=CCC=CCCC(=O)O,train,4
CCC=CCC=CCC(O)C=CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,2
CCC=CCC=CCC(O)C=CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC(O)C=CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,2
CCC=CCC=CCC(O)C=CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC(O)C=CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC(O)C=CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC(O)C=CC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC(O)C=CC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC(O)C=CC=CCC=CCCCC(=O)O,train,18
CCC=CCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,test,1
CCC=CCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,2
CCC=CCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,2
CCC=CCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC1C(O)CC(O)C1C=CC(O)CC=CCCC(=O)O,train,1
CCC=CCC=CCC1C(O)CC(O)C1C=CC(O)CCC(=O)O,train,2
CCC=CCC=CCC1C(O)CC(O)C1C=CC(O)CCCC(=O)O,val,3
CCC=CCC=CCC1OC1CC=CCC=CCC=CCCC(=O)O,train,2
CCC=CCC=CCC1OC1CC=CCC=CCCCC(=O)O,train,2
CCC=CCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCC=CCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,1
CCC=CCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,2
CCC=CCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,1
CCC=CCC=CCC1OC1CCCCCCCC(=O)O,train,3
CCC=CCC=CCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCC,test,1
CCC=CCC=CCC=CC(O)C(O)CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCC=CCC=CCC=CC(O)C(O)CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,1
CCC=CCC=CCC=CC(O)C(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,val,2
CCC=CCC=CCC=CC(O)C(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CC(O)C(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CC(O)C(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,6
CCC=CCC=CCC=CC(O)C(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CC(O)C(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CC(O)C(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CC(O)C(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CC(O)C(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CC(O)C(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,3
CCC=CCC=CCC=CC(O)C(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,val,1
CCC=CCC=CCC=CC(O)C(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,3
CCC=CCC=CCC=CC(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CC(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,1
CCC=CCC=CCC=CC(O)CCCCCCC(=O)O,val,3
CCC=CCC=CCC=CC(O)CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CC(O)CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CC(O)CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,test,1
CCC=CCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,val,2
CCC=CCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,3
CCC=CCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,test,1
CCC=CCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CC(O)CCCCCCCCC(=O)O,train,2
CCC=CCC=CCC=CC=CC(CC=CCC=CCCC(=O)O)OO,train,2
CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)O,train,10
CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,2
CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,2
CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,2
CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CC=CC(O)CC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CC=CC(O)CC=CCCCC(=O)O,test,12
CCC=CCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,2
CCC=CCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,2
CCC=CCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,2
CCC=CCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CC=CC=CCC(=O)C=CCCCC(=O)O,test,1
CCC=CCC=CCC=CC=CC=CCC(=O)CCCC(=O)O,train,1
CCC=CCC=CCC=CCC(=O)C=CC=CCC=CCCC(=O)O,train,1
CCC=CCC=CCC=CCC(C=CC=CCC=CCCC(=O)O)OO,train,2
CCC=CCC=CCC=CCC(O)C(O)CC=CCC=CCCC(=O)O,train,2
CCC=CCC=CCC=CCC(O)C(O)CC=CCCCC(=O)O,train,1
CCC=CCC=CCC=CCC(O)C=CC=CC=CC(=O)CCC(=O)O,train,1
CCC=CCC=CCC=CCC(O)C=CC=CCC=CCCC(=O)O,train,12
CCC=CCC=CCC=CCC(O)C=CC=CCCCC(=O)O,train,9
CCC=CCC=CCC=CCC1C(=CCC(O)CCC(=O)O)C(=O)CC1O,train,1
CCC=CCC=CCC=CCC1C(O)CC(O)C1C=CC(O)CCC(=O)O,train,2
CCC=CCC=CCC=CCC1OC(C(O)C=CC(O)CCC(=O)O)CC1O,train,2
CCC=CCC=CCC=CCC1OC1CC=CCC=CCCC(=O)O,train,2
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)O,train,2
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,2
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,val,2
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,2
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,2
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CC(O)C(O)CC(O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CC(O)C(O)CC(O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCC=CC(O)C(O)CC(O)CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CC(O)C(O)CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CC(O)C(O)CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCC=CC(O)C(O)CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCC=CCC=CCC=CCC=CC(O)C(O)CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CC(O)C(O)CCCCCCC(=O)O,test,1
CCC=CCC=CCC=CCC=CC(O)C=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CC(O)C=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,3
CCC=CCC=CCC=CCC=CC(O)C=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CC(O)CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CC(O)CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CC(O)CCCCCC(=O)O,train,1
CCC=CCC=CCC=CCC=CC(O)CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CC(O)CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,6
CCC=CCC=CCC=CCC=CC(O)CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,6
CCC=CCC=CCC=CCC=CC(O)CCCCCCCC(=O)O,train,1
CCC=CCC=CCC=CCC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CC=CC(CC=CCCC(=O)O)OO,train,2
CCC=CCC=CCC=CCC=CC=CC(CCCC(=O)O)OO,train,1
CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(=O)O,train,11
CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CC=CC(O)CC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,2
CCC=CCC=CCC=CCC=CC=CC(O)CCCC(=O)O,train,18
CCC=CCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,val,2
CCC=CCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,2
CCC=CCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,test,2
CCC=CCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,2
CCC=CCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CC=CC=CC(O)C(O)CCC(=O)O,test,1
CCC=CCC=CCC=CCC=CC=CC=CCC(=O)CCC(=O)O,train,2
CCC=CCC=CCC=CCC=CCC(C=CC=CCCC(=O)O)OO,train,2
CCC=CCC=CCC=CCC=CCC(O)C(O)CC=CCCC(=O)O,train,2
CCC=CCC=CCC=CCC=CCC(O)C(O)CCCC(=O)O,train,2
CCC=CCC=CCC=CCC=CCC(O)C=CC=CCCC(=O)O,val,8
CCC=CCC=CCC=CCC=CCC(O)C=CC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCC=CCC=CCC=CCC=CCC(O)C=CC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC(O)C=CC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCC(O)C=CC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CC(O)C(O)CCCC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CC(O)CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CC=CC(CCC(=O)O)OO,train,1
CCC=CCC=CCC=CCC=CCC=CC=CC(O)CCC(=O)O,train,14
CCC=CCC=CCC=CCC=CCC=CC=CC(O)CCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(CCCCCCCCCCCCCCCC)CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(CO)COC(=O)CCCCC=CCC=CCC=CCC=CCC,val,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O,test,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(COC(=O)CCCCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(N)C(=O)O,test,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,val,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CC=CCC=CCC=CCC=CCC=CCC,test,2
CCC=CCC=CCC=CCC=CCC=CCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,train,3
CCC=CCC=CCC=CCC=CCC=CCC1OC1CCC(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCC(=O)O,val,1
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCC=CCCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCC=CCCCCCCCC,test,2
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCC=CCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,12
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,val,14
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)O,val,1
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(C(=O)O)C(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(C(=O)O)C(C)O,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(C)C(=O)O,val,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CC(C)C)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CC(N)=O)C(=O)O,test,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCC(=O)O)C(=O)O,test,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCC(N)=O)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCC(=O)O)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCCN)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCN)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCCNC(N)=O)C(=O)O,val,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CCSC)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(CO)C(=O)O,test,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(Cc1ccccc1)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCCC(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCCCC,val,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCCCNCCCN,val,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCNC(=O)c1ccccc1O,train,10
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCO,train,7
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCS(=O)(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCc1c[nH]c2ccccc12,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCc1ccc(O)c(O)c1,train,11
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)NCCc1ncc[nH]1,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Nc1ccc(C(=O)O)cc1,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O,train,75
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(C=CCC=CCCCCC)CCCCCCC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(C=CCCCCCCCC)CCCCCCC(=O)O,val,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,7
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CCC)CC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CCCCC)CC(=O)O,val,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CCCCCCCCC)CC(=O)O,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CCCCCCCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CCCCCCCCCCCC)C(=O)O,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC,val,18
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCC,train,26
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,train,33
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCC=CCC=CCC,val,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCC=CCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,76
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,65
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCC,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COCCCCCCCCC=CCCCCCC,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COCCCCCCCCC=CCCCCCCCC,train,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COCCCCCCCCCCCCCCCC,train,9
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCC,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCC,val,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,val,20
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,12
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,train,16
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,13
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC,val,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC,train,21
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCC,test,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,21
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC,train,7
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCCN,train,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COP(=O)(O)OCC(O)CO,train,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCCCCCC)COP(=O)(O)OCCN,train,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCCCCCCCCCC)COP(=O)(O)OCCN,test,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCCCCCCCCCC)COP(=O)(O)OCC(O)CO,test,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,7
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCC)COP(=O)(O)OCCN,test,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,test,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,7
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC,val,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(N)C(=O)O,test,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO,train,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN,val,7
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,11
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,42
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(N)C(=O)O,test,51
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO,train,83
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,23
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COC(OCC[N+](C)(C)C)C(=O)[O-],test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN,val,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(N)C(=O)O,train,10
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO,train,14
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,test,8
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,58
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,19
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,8
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(N)C(=O)O,train,15
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO,train,13
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,8
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO,val,18
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCCCCCCC=CCC=CCC=CCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC(N)C(=O)O,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,9
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCCCCCCCCCCC,val,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN,val,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COP(=O)(O)OCC(O)CO,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(N)C(=O)O,val,23
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO,train,43
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,23
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,52
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)CO,test,29
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,test,66
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,67
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCC(O)CO,train,14
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN,val,9
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,10
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,90
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,127
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,99
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,95
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,45
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,9
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC(N)C(=O)O,test,13
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO,train,7
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,8
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO,train,13
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,15
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,16
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,42
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,32
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,val,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN,train,46
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,38
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,13
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,32
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC,val,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,103
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,111
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,84
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,175
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,135
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,31
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,14
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,27
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,69
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O,train,7
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC,test,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,145
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC,val,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,226
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,50
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,172
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,113
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,14
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,21
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,13
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,14
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCC=CCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,7
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,97
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,131
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,7
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,8
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,146
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,34
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,36
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCC=CCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCC=CCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,7
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN,test,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,24
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,7
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCC=CCCC)COP(=O)(O)OCCN,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCC=CCCCC)COP(=O)(O)OCCN,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCC=CCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,34
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,18
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCCCC)COP(=O)(O)OCCN,val,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCCCCC)COP(=O)(O)OCCN,train,8
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,38
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,35
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN,train,25
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,8
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,9
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,45
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,35
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,14
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,10
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,23
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCC=CCC=CCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,10
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,val,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,13
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,45
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,7
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,25
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,37
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,9
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)C=CC(C)C(C)C)CCC32)C1,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,8
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC=C(C)C)CCC32)C1,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,41
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CCC2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(CO)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,val,8
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)OC(=O)CC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,test,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,train,9
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,test,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,train,30
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,18
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,train,15
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,13
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,19
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,test,35
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCC,train,8
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC,val,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,11
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC,val,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,train,16
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,26
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,9
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,13
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,10
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,12
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,10
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,test,51
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,8
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,16
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,train,9
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC,train,9
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,10
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,7
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,48
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,54
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,15
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,val,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,test,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,10
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,val,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,train,9
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,val,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,test,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,10
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,15
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,9
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,17
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,train,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,14
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,12
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,train,73
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,17
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,49
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,val,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,train,13
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,8
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC,train,7
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,62
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,test,21
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,8
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,125
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,52
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,test,9
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,test,32
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,val,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,9
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,10
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,val,51
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,35
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,val,13
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,21
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,47
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,26
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,35
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(OCC[N+](C)(C)C)C(=O)[O-])OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,train,8
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,test,110
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,train,111
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,8
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC,val,36
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCC=CCC=CCCCCC,test,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,train,21
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC(O)C=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,train,52
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCC,train,20
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC,test,9
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC,test,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)CO,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COP(=O)(O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,11
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,78
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,test,18
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COP(=O)(O)OCCN,train,153
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCC=CCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCC=CCCCCC,train,7
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCC=CCC=CCC=CCC,val,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,152
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)O,train,17
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,8
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,7
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,13
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,6
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCC=CCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCC(=O)O,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(O)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)O,val,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)O,test,5
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCC(=O)O,test,3
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCC(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCCCC(=O)O,val,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCC=CCCCOCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC,train,4
CCC=CCC=CCC=CCC=CCC=CCC=CCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCC=CCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(C(=O)O)C(C)C,val,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(C(=O)O)C(C)O,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(C)C(=O)O,test,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(CC(=O)O)C(=O)O,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(CC(C)C)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(CC(N)=O)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(CCC(N)=O)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(CCCN)C(=O)O,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(CO)C(=O)O,val,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,test,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCC(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCCC(=O)O,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCCCNCCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCNC(=O)c1cccnc1,train,5
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCO,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCS(=O)(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCc1c[nH]c2ccccc12,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCc1ccccc1,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)NCCc1ncc[nH]1,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)Nc1ccc(C(=O)O)cc1,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O,train,60
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(C=CCCCCCCCC)CCCCCCC(=O)O,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,15
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,test,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CCC)CC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CCCCCCCC)CC(=O)O,test,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,test,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC,train,14
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCC,val,7
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,train,20
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCC=CCC=CCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC=CCCCCCCCC,test,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,val,21
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,test,13
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COCCCCCCCCC=CCC=CCCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COCCCCCCCCC=CCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC,train,4
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CC=CCC=CCC=CCC=CCC=CCC)COC(=O)CCCCCCCCCC=CCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O,test,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO,test,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COC1OC(CO)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COP(=O)(O)OCC(O)CO,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC1OC(CO)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,8
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO,train,6
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,19
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,4
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)CO,test,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,13
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,18
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCC=CCCCCCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,16
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,20
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,11
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COC(OCC[N+](C)(C)C)C(=O)[O-],test,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,11
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,5
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,11
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,7
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,test,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,4
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,31
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,5
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,9
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,7
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,30
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,91
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,5
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,10
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],test,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,16
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,25
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,4
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,26
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,20
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,18
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,59
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,8
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCC=CCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCC=CCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,8
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCC=CCC=CCCC)COP(=O)(O)OCCN,test,5
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,22
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCC=CCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCC=CCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,33
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,14
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN,train,7
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,test,20
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,6
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,val,8
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,4
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,10
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,13
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,test,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,36
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,4
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,17
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,8
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,12
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,4
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,6
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCC)OC(=O)CCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,7
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,test,8
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,6
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,7
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,5
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,test,14
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,5
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,17
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,test,6
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,7
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,7
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,11
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,4
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,test,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,val,15
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,4
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,4
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,9
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,test,9
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,14
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,val,11
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,test,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,13
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,val,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,test,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,val,7
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C(=O)[O-])OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,val,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,val,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,val,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC=CCC=CCC=CCCCCC,train,4
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC=CCC=CCC=CCCCCC,train,4
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCCC,train,23
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,8
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,74
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,test,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC,train,22
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC,train,60
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,val,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COC(OCC[N+](C)(C)C)C(=O)[O-],val,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,11
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,9
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCC=CC=CCCCCC,test,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,37
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCC=CCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,test,67
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(C(=O)O)C(C)C,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(C(=O)O)C(C)O,test,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(C)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CC(C)C)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,val,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CCCCN)C(=O)O,test,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CCCN)C(=O)O,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CCSC)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CO)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(COP(=O)(O)OCC(O)COC(=O)CCCCCCCC=CCC=CCCCC)C(=O)O,val,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,test,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,val,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NCC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NCCCC(=O)O,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NCCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NCCCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NCCCCNCCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NCCO,val,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NCCS(=O)(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NCCc1ccc(O)c(O)c1,test,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)O,train,52
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(C=CCCCCCCCC)CCCCCCC(=O)O,train,5
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,8
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CCCCC)CC(=O)O,test,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC,train,19
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,train,27
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,val,36
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,26
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COCCCCCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCC,train,4
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,train,6
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,6
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,44
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO,val,12
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,val,5
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,8
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,9
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,17
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,test,11
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,29
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,34
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO,train,6
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC(N)C(=O)O,train,8
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,25
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN,test,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,val,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,9
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,19
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,34
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,7
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,7
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,10
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,44
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,42
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,8
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,69
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,61
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,9
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,71
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,10
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,test,41
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCC=CCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,34
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN,train,12
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,6
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,55
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,11
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCCN,val,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,9
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCC=CCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,14
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,14
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,5
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,11
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,7
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,8
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,4
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,val,24
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CCC2(C)C(C(C)CCC(=O)O)CCC12,test,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(CO)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,val,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,val,5
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,val,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,val,8
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,6
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,5
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,6
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,26
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,21
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,13
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,train,7
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,4
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,19
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,56
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,val,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,4
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,4
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,4
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,val,9
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,29
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,4
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,val,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,val,5
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,8
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,7
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,val,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,4
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,test,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,train,9
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,test,5
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,test,3
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(O)CO,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(O)COC(OCC[N+](C)(C)C)C(=O)[O-],train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,7
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,8
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,9
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,val,15
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,39
CCC=CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,3
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)O,train,27
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC,train,5
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,test,3
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,2
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,10
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,5
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,6
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,9
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,5
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,2
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,9
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,test,6
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,test,5
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,7
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCC(=O)O,train,7
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,val,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,9
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCC)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCC=CCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,test,2
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCC(=O)O,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,6
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCC=CCCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCC=CCCCCCCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCC(=O)O,train,4
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,test,3
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,test,2
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCCC(=O)O,train,3
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCCCCC(=O)O,test,2
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCCCCCCC(=O)O,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCOCC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCOCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCOCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,test,1
CCC=CCC=CCC=CCC=CCC=CCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCC=CCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCC=CCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCC=CCCCCCCCCCCCCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCCC(=O)O,train,5
CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC,train,4
CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COCCCCCCCCCC,test,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O,val,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCCCC=CCC=CCCC,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCCCCCCCCCCC,test,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O,val,3
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCC,train,5
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCC,train,3
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCC,val,15
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCC,test,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCC=CCCC,train,2
CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCC=CCC=CCC=CCC=CCC,test,1
CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,3
CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,2
CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,val,3
CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,5
CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,val,1
CCC=CCC=CCC=CCC=CCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)NCCO,test,1
CCC=CCC=CCC=CCC=CCCCCC(=O)O,train,12
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC,test,5
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCC,test,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(OCC[N+](C)(C)C)C(=O)[O-],test,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,val,3
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO,train,2
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COC1OC(CO)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC(O)C(O)CCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC(O)CCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,test,13
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,117
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COC(=O)CCCCCCC(O)C=CCC=CCCCCO,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCC=CCC=CCC=CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,2
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],val,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCC(O)CCC(O)CCCC(O)CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,2
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,5
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCC,test,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCC,test,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC,train,3
CCC=CCC=CCC=CCC=CCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,val,8
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,val,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,val,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCC)OC(=O)CCCCC=CCC=CCC=CCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,val,5
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,test,3
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,6
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC,test,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,5
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,5
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,4
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,val,6
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,6
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,3
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC=CCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,4
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,3
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,5
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C(=O)[O-])OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCC=CCC,test,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC=CCC=CCC=CCCCCC,train,11
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,train,35
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(O)COC(OCC[N+](C)(C)C)C(=O)[O-],train,2
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O,test,1
CCC=CCC=CCC=CCC=CCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)NCCO,train,4
CCC=CCC=CCC=CCC=CCCCCCCC(=O)O,train,51
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(C)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(C=CCCCCCCCC)CCCCCCC(=O)O,train,4
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,4
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)CO,train,4
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCC,val,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC,train,19
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCC,train,7
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,train,14
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,35
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,37
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCC,train,4
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COCCCCCCCCC=CCC=CCCCCC,test,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COCCCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COCCCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC,train,9
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCC,train,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,6
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC(N)C(=O)O,val,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO,test,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO,train,8
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,7
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,35
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)CO,train,4
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,29
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,20
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)O,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN,train,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,10
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,50
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,13
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,26
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,40
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,28
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,7
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC(N)C(=O)O,train,4
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,val,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,12
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,11
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,val,8
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,7
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,11
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC,val,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN,train,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,18
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,7
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,15
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O,train,9
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC,train,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,48
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,14
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,25
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,29
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,50
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C,test,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,48
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,42
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,14
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,35
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,32
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O,train,7
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC,train,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,54
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,14
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,test,40
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,val,31
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,53
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C,train,6
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCNC,val,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,47
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,15
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,val,7
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,30
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,18
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,14
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,15
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,16
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,val,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,17
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,21
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,9
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,test,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN,train,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,9
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,val,4
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCCCCCC=CCC=CCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,val,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,10
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,17
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,15
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,4
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,13
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN,test,18
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,test,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCC)COP(=O)(O)OCCN,val,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,26
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,14
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCCCC)COP(=O)(O)OCCN,train,8
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCC)COP(=O)(O)OCCN,train,7
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,45
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,68
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN,test,31
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,15
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,test,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,45
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,46
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCCN,train,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN,val,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,22
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCC=CCCCCCCC)COP(=O)(O)OCCN,val,6
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,10
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,8
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,14
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,4
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,7
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,36
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,8
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,17
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,24
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,12
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,9
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,4
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,4
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,test,37
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC32)C1,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC,val,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,val,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,test,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,9
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,6
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,12
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,test,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,20
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,val,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCC,test,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,4
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,val,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,14
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCCC,val,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,18
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,9
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,val,6
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,3
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,test,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,5
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,13
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,4
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,test,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,10
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,val,9
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,8
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,4
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,8
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC,test,60
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(O)CO,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COC(OCC[N+](C)(C)C)C(=O)[O-],val,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COP(=O)(O)O,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,37
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,13
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,8
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,45
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCCCCCCC,test,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,61
CCC=CCC=CCC=CCC=CCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCC(O)C=CCCCCCCCO,train,1
CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COC(=O)CCCCC(O)C(O)C=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCC(O)C(O)C=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)NCCO,train,3
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)O,train,56
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,3
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC,train,3
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCC,test,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,train,6
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,11
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,9
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(CO)COCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(CO)COCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,7
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC,train,4
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC,val,2
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCC(O)CO,train,6
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,3
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,4
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,23
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,26
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,val,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,27
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,20
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,3
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,38
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,40
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,5
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC=CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,11
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,3
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,15
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCC=CCC=CCC=CCC=CCC)COP(=O)(O)OCCN,test,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,9
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,val,38
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN,train,6
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,6
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,33
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,9
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN,val,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,7
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,3
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,17
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,18
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,15
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,9
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,19
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,val,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,4
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,3
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,22
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,12
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,val,2
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,6
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,10
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,11
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C(=O)[O-])OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,val,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC,val,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC,val,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC,val,2
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,3
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,21
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)O,val,16
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,val,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,10
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,11
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,3
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,8
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,8
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,13
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,2
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,val,12
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,val,2
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCC(=O)O,train,6
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],test,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,7
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCC(=O)OCC(O)CO,val,6
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC,test,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,3
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCC(=O)O,train,4
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCC=CCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCCCC(=O)O,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCC=CCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCCCOCC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,val,1
CCC=CCC=CCC=CCC=CCCCCCCCCCOCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCC=CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCC=CCC=CCC=CCC=CCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCC=CCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCC(=O)O,train,8
CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCC,train,2
CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC,train,4
CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCC,train,3
CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC1OC(CO)C(O)C(O)C1O,train,6
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COC1OC(CO)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COC1OC(CO)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCC,train,3
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,3
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC1OC(CO)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,3
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COC1OC(CO)C(O)C(O)C1O,val,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,val,2
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC=CCC=CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,test,4
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,2
CCC=CCC=CCC=CCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCC=CCCC,train,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCC=CCCCCC,test,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCC,train,2
CCC=CCC=CCC=CCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,10
CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCC)OC(=O)CCCCCC=CCC=CCC=CCC,val,1
CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCC)OC(=O)CCCCCCCC=CCC=CCCC,train,1
CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,3
CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,val,1
CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,test,1
CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCC,train,2
CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,2
CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCC=CCC,train,4
CCC=CCC=CCC=CCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,1
CCC=CCC=CCC=CCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCC=CCC=CCC=CCCCCCCC(O)C(=O)O,test,1
CCC=CCC=CCC=CCCCCCCCC(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)NC(CS(=O)(=O)O)C(O)CCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)NC(CS(=O)(=O)O)C(O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)NCCO,test,9
CCC=CCC=CCC=CCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)O,train,145
CCC=CCC=CCC=CCCCCCCCC(=O)OC(C=CCC=CCCCCC)CCCCCCC(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(C=CCCCCCCCC)CCCCCCC(=O)O,test,4
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,4
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)CO,train,4
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCC=CCC=CCC=CCC,train,7
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCC,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC,train,56
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCC,train,20
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCC,val,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,train,7
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,4
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCC,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC,train,10
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,val,31
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC,train,6
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC,test,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCC,test,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCNC1OC(CO)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,val,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)C=CC=CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCCCCC,train,7
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,train,5
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,8
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O,train,11
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,9
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,test,5
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O,val,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCC=CCCCCC,train,5
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COC1OC(CO)C(O)C(O)C1O,train,6
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,8
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COP(=O)(O)OCC(O)CO,test,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],test,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCC(O)CCC(O)CCCC(O)CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCC(O)C=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCC(O)C=CCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC(O)CCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCC(O)C=CCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,4
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCC=CCC=CCCCCC,train,8
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,6
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,test,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,val,7
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,train,9
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,test,7
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC1OC(CO)C(O)C(O)C1O,train,12
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,7
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,7
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)O,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO,train,6
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,11
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,18
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCCC)COC(=O)CCCCCCC(O)CCCCCCCO,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCCC)COC1OC(CO)C(O)C(O)C1O,test,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,4
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,5
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,4
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)CO,train,13
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,4
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,8
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCC(O)C=CCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCCC,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCC=CCC=CCCCCCCC,val,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,val,4
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,7
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCC(O)C=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCC(O)C=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,val,6
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,8
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,6
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCC(O)C(O)C=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC(O)C=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],val,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,8
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,26
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,17
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,21
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,test,9
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,14
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,31
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,35
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,16
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,test,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,13
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,5
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,3
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC,val,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,val,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCC=CCCCCC,val,3
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCC=CCC=CCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC,test,3
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,test,3
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)C=CC(C)C(C)C)CCC32)C1,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)C=CC(CC)C(C)C)CCC32)C1,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,27
CCC=CCC=CCC=CCCCCCCCC(=O)OCC,train,4
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC=CCC=CCC=CCCCCC,val,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,23
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC,test,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCC(O)CCC(O)C=CCC(O)CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,6
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC(O)C(O)C=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC(O)C(O)C=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,7
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC(O)C=CCC=CCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,test,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,5
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,6
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)C=CC(O)C(O)CC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,test,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,17
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCC)OC(=O)CCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,5
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,test,7
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,6
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC,test,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,35
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,test,67
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,7
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,10
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,11
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,59
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,24
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,7
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,20
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,5
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,5
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,46
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,8
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,13
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,4
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,val,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,test,8
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,5
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,val,4
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,4
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,5
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,6
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC,val,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,27
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCC,val,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,17
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,13
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCC,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,test,50
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,22
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,24
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,test,17
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,4
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,4
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,7
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,val,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,val,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,17
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,8
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,12
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCC=CCC,val,3
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,4
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCC=CCCCCC,val,18
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCCC,train,23
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,9
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC,train,10
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC(O)C=CCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC(O)CCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,11
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)CO,train,7
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O,train,61
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,5
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,test,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,4
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,5
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,46
CCC=CCC=CCC=CCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)C=CC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(C)C(C)C)CCC43)C2)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O,train,4
CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC(=O)CCCCCCC(O)CCCCCCCO,train,1
CCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCC=CCC=CCC=CCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,val,1
CCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC(O)CCCCCCCO)OC(=O)CCCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)O,train,36
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(C=CCCCCCCCC)CCCCCCC(=O)O,test,3
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC,train,3
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,train,12
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCCCCCCCC,test,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC,test,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,5
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,25
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(CO)COCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(CO)COCCCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO,test,2
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCCCC=CCCCCCCCC,val,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCC(CCCCCCCCO)OO,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,8
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC,test,4
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,test,10
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,19
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,28
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCC(O)C=CCC=CCC=CCC,val,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,26
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,13
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,29
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,7
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,12
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,57
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,5
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,37
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,5
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,81
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C,train,2
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,73
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,5
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,14
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,24
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN,train,4
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,3
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,test,33
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,8
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,5
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,7
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,5
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC=C(C)C)CCC32)C1,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,31
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,val,2
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,14
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCC=CCC=CCC)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,3
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,train,2
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,2
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,test,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCC=CCC,test,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(O)CO,val,2
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,15
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,6
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,test,6
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,32
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,3
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,2
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,test,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,val,2
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(CCCN)C(=O)O,train,3
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,val,2
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,val,2
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(CO)C(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,2
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NCC(=O)O,val,2
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NCCCC(=O)O,train,2
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NCCCCN,train,2
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NCCCCNCCCN,train,3
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,3
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,2
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,3
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O,test,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCC=CCC=CCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCC=CCC=CCC=CCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCCCOCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,2
CCC=CCC=CCC=CCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCCCCOCC(O)COP(=O)(O)OCCN,train,1
CCC=CCC=CCC=CCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCCCCCCCCOC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCC=CCC=CCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC,train,2
CCC=CCC=CCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,3
CCC=CCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC,val,1
CCC=CCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC,train,12
CCC=CCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCC=CCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCC=CCCCCC,val,1
CCC=CCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCC=CCC=CCC=CCCCCCCCCOCC(O)COP(=O)(O)OCC(O)CO,train,2
CCC=CCC=CCC=CCCCCCCCCOCC(O)COP(=O)(O)OCCN,train,5
CCC=CCC=CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,2
CCC=CCC=CCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,3
CCC=CCC=CCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCC=CCCCCCCCC,val,1
CCC=CCC=CCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,train,2
CCC=CCC=CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,4
CCC=CCC=CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC,test,1
CCC=CCC=CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,2
CCC=CCC=CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C=CCCCCCCCCCCCCC,test,4
CCC=CCC=CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,train,2
CCC=CCC=CCCO,train,1
CCC=CCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCC=CCCC=CCCC=CCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCC=CCC=CCCCCC,train,1
CCC=CCCC=CCCC=CCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCC=CC=CCCCCC,train,1
CCC=CCCC=CCO,train,2
CCC=CCCCCCCCC(=O)CC(=O)NC1CCOC1=O,train,1
CCC=CCCCCCCCCCC(=O)NC1CCOC1=O,test,1
CCC=CCCOC1OC(CO)C(O)C(O)C1O,train,49
CCC=CCCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O,train,11
CCC=Cc1c(OC)cc(=O)oc1C,train,11
CCC=Cc1oc(O)c2c(Oc3c(O)cc(O)cc3CCCCC)cc(O)cc12,train,1
CCC=Cc1oc(O)c2c1CCC(O)C2O,train,32
CCC=Cc1oc(O)c2c1CCC1C3C=C4C(=O)OC(=CCCC)C4(CC3)C21,test,4
CCC=Cc1oc(O)c2c1CCC=C2,val,24
CCC=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,36
CCC=NC1=C(OC)C(=NCC(=O)O)CC(O)(CO)C1,train,1
CCC=Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-],train,2
CCCC(=NOCC(C)Oc1ccc(Cl)cc1)C1C(=O)CC(C2CCCSC2)CC1=O,val,8
CCCC(=NOCC)C1C(=O)CC(C2CCCS(=O)C2)CC1=O,train,17
CCCC(=NOCC)C1C(=O)CC(C2CCCSC2)CC1=O,train,11
CCCC(=NOCC)C1C(=O)CC(CC(C)SCC)CC1=O,val,11
CCCC(=O)C(=O)O,test,5
CCCC(=O)C1C(=O)CCCC1=NCCc1c(C)[nH]c2ccc(C)cc12,val,7
CCCC(=O)CC(=O)NC1CCOC1=O,train,9
CCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(=O)O)c(CCC)c1,train,1
CCCC(=O)Cc1cc(OC(=O)c2c(O)cc(O)cc2CC(=O)CCC)cc(O)c1C(=O)O,train,1
CCCC(=O)Cc1cc(OC(=O)c2c(O)cc(OC)cc2CC(=O)CCC)cc(O)c1C(=O)O,train,10
CCCC(=O)Cc1cc(OC(=O)c2c(O)cc(OC)cc2CCC)cc(O)c1C(=O)O,train,1
CCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(O)c(C(=O)O)c(CCC)c1,train,1
CCCC(=O)Cc1cc(OC)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CC(=O)CCC)c1O2,test,1
CCCC(=O)Cc1cc(OC)cc2oc3cc(O)c4c(c3c12)CC(O)(CCC)OC4=O,val,1
CCCC(=O)N(Cc1cccc2[nH]ccc12)Cc1cccc2[nH]ccc12,val,14
CCCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1,val,1
CCCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,val,1
CCCC(=O)N(Cc1ccco1)C(C(=O)NCc1ccccc1)c1ccc(OC)cc1,train,1
CCCC(=O)N(Cc1ccco1)C(C(=O)NCc1ccccc1)c1cccnc1,train,1
CCCC(=O)N(Cc1ccco1)C(CC)C(=O)NC1CCCCC1,train,1
CCCC(=O)N(Cc1ccco1)C(CC)C(=O)NCc1ccccc1,train,1
CCCC(=O)N(c1ccc(O)cc1)C1CCN(CCc2ccccc2)CC1,train,1
CCCC(=O)N1CCCC1C(=O)NC(C(=O)NC1C(=O)N=C(CC)C(=O)NC2CCC(O)N(C2=O)C(CC(C)C)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)NC(C(C)C)C(=O)OC1C)C(C)O,test,1
CCCC(=O)N1CCCC1C(=O)NC(C(=O)NC1C(=O)N=C(CC)C(=O)NC2CCC(O)N(C2=O)C(Cc2ccccc2)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)NC(C(C)C)C(=O)OC1C)C(C)O,train,1
CCCC(=O)N1CCCC1C(=O)O,train,5
CCCC(=O)N1CCN(CC=Cc2ccccc2)CC1,val,1
CCCC(=O)N1CCc2c(-c3ccc(OC)cc3)cccc2C1C,train,6
CCCC(=O)N=C(C(=O)O)C(C)C,train,1
CCCC(=O)NC(C(=O)O)C(C)C,test,7
CCCC(=O)NC(C(=O)O)C(C)CC,train,6
CCCC(=O)NC(C(=O)O)C(C)O,train,3
CCCC(=O)NC(C)C(=O)NC(C(=O)NC1C(=O)N=C(CC)C(=O)NC2CCC(O)N(C2=O)C(Cc2ccccc2)C(=O)N(C)C(Cc2ccc(O)cc2)C(=O)NC(C(C)C)C(=O)OC1C)C(C)O,train,2
CCCC(=O)NC(C)C(=O)O,train,1
CCCC(=O)NC(CC(=O)O)C(=O)O,val,4
CCCC(=O)NC(CC(C)C)C(=O)O,train,8
CCCC(=O)NC(CC(N)=O)C(=O)O,train,6
CCCC(=O)NC(CCC(=O)O)C(=O)O,train,1
CCCC(=O)NC(CCC(N)=O)C(=O)O,train,6
CCCC(=O)NC(CCCC(=O)O)C(=O)O,train,2
CCCC(=O)NC(CCCCN)C(=O)O,train,9
CCCC(=O)NC(CCCN)C(=O)O,val,3
CCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,6
CCCC(=O)NC(CCCNC(N)=O)C(=O)O,val,2
CCCC(=O)NC(CCO)C(=O)O,train,4
CCCC(=O)NC(CCSC)C(=O)O,train,3
CCCC(=O)NC(CO)C(=O)O,test,5
CCCC(=O)NC(CS)C(=O)O,train,2
CCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,7
CCCC(=O)NC(Cc1c[nH]cn1)C(=O)O,val,4
CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCNCCCCN,train,19
CCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,test,6
CCCC(=O)NC(Cc1ccccc1)C(=O)O,test,6
CCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,1
CCCC(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12,train,4
CCCC(=O)NC1CCOC1=O,val,13
CCCC(=O)NCC(=O)Nc1cnc(N2CCOCC2)nc1,train,10
CCCC(=O)NCC(=O)O,test,16
CCCC(=O)NCC(c1ccc(OCC)c(OC)c1)c1c[nH]c2ccccc12,test,5
CCCC(=O)NCCCC(=O)O,train,5
CCCC(=O)NCCCCC(=O)O,train,3
CCCC(=O)NCCCCC(N)C(=O)O,train,5
CCCC(=O)NCCCCCN,train,2
CCCC(=O)NCCCCCNC(=O)CCC,train,4
CCCC(=O)NCCCCN,train,2
CCCC(=O)NCCCCN=C(N)N,train,1
CCCC(=O)NCCCCNC(=O)CCC,test,4
CCCC(=O)NCCCCNCCCN,train,2
CCCC(=O)NCCc1c[nH]c2ccc(O)cc12,train,2
CCCC(=O)NCCc1c[nH]c2ccccc12,train,6
CCCC(=O)NCCc1c[nH]cn1,train,2
CCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCC(=O)NCCc1ccc(O)cc1,train,3
CCCC(=O)NCCc1ccccc1,train,4
CCCC(=O)NCCc1csc(-c2ccc(Cl)cc2)n1,train,9
CCCC(=O)NCCc1ncc[nH]1,train,1
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1,train,60
CCCC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1,val,15
CCCC(=O)Nc1nc(=O)c2ncn(C3OC4COP(=O)(O)OC4C3OC(=O)CCC)c2[nH]1,train,11
CCCC(=O)Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1OC(=O)CCC,train,12
CCCC(=O)O,train,27
CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,1
CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,13
CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(=O)CC21C,train,14
CCCC(=O)OC1(C(=O)CO)CCC2C3CC=C4CC(=O)CCC4(C)C3C(O)CC21C,train,11
CCCC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CC=C4CC(=O)CCC4(C)C3C(O)CC21C,train,14
CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,train,10
CCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)CCC,test,10
CCCC(=O)OC1C(C)CC2(OC(C)=O)C(=O)C3(C)C4CC(C)(C)C(OC(C)=O)C4C(=O)C3(C)C(OC(C)=O)C12,val,24
CCCC(=O)OC1C(OCC(O)C(O)CO)OC(COC(C)=O)C(OC(C)=O)C1OC(=O)CCCCCCCCCCCCCO,train,15
CCCC(=O)OC1C=C2CC34SSC5(CC6=CC(OC(=O)CCC)C7OC7C6N5C3=O)C(=O)N4C2C2OC12,train,1
CCCC(=O)OC1C=C2CC34SSC5(CC6=CC(OC(C)=O)C7OC7C6N5C3=O)C(=O)N4C2C2OC12,train,1
CCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1,train,26
CCCC(=O)OCC,train,4
CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC,train,9
CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,train,13
CCCC(=O)OCC1OC(OC(=O)c2ccccc2N)C(OC(=O)Cc2ccccc2)C(OP(=O)(O)O)C1O,train,1
CCCC(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccccc2N)C(OP(=O)(O)O)C1O,train,1
CCCC(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2cccnc2)C(OP(=O)(O)O)C1O,test,1
CCCC(=O)OCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl,train,5
CCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1,train,1
CCCC(=O)c1c(C)cc(C(=O)O)cc1OC,train,1
CCCC(=O)c1c(O)c(C)c(O)c(CC2C(=O)C(C(C)=O)C(=O)C(C)(C)C2=O)c1O,train,20
CCCC(=O)c1c(O)c(Cc2c(O)c(CC3C(=O)C(C(C)=O)C(=O)C(C)(C)C3=O)c(O)c(C(=O)CCC)c2O)c(O)c(CC2C(=O)C(C(C)=O)C(=O)C(C)(C)C2=O)c1O,train,4
CCCC(=O)c1c(O)c(Cc2c(O)c(Cc3c(O)c(C)c(OC)c(C(=O)CCC)c3O)c(O)c(C(=O)C(C)CC)c2O)c(O)c(C)c1OC,test,10
CCCC(=O)c1c(OC)cc(O)c(CC)c1O,train,12
CCCC(=O)c1c(OC)cc(O)c(CCO)c1O,train,27
CCCC(=O)c1cc(O)c(O)cc1O,val,13
CCCC(=O)c1ccc2c(c1)OCO2,train,1
CCCC(C(=O)N=C1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)c1csc(N)n1,train,10
CCCC(C(=O)O)c1c(C)nc2ccc(Cl)cc2c1-c1ccccc1,val,3
CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1,val,21
CCCC(C(=O)[O-])[N+](C)(C)C,test,3
CCCC(C(=O)c1ccc2c(c1)OCO2)N1CCCC1,train,1
CCCC(C(=O)c1ccccc1)N1CCCC1,train,1
CCCC(C)(COC(N)=O)COC(=O)NC(C)C,train,8
CCCC(C)(COC(N)=O)COC(N)=O,train,12
CCCC(C)=O,train,2
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O,train,7
CCCC(C)NC(=O)c1ccc(Cl)c(Cl)c1,train,5
CCCC(C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1,train,5
CCCC(C)c1ccccc1O,train,3
CCCC(CC(=O)O)C1=C2OC(=O)C(C(=O)C(C)CC)C(=O)C2(CC=C(C)C)CC(CC=C(C)C)C1(C)C,train,4
CCCC(CC(=O)O)C1=C2OC(=O)C(C(=O)CC(C)C)C(=O)C2(CC=C(C)C)CC(CC=C(C)C)C1(C)C,train,4
CCCC(CC(=O)O)c1c(O)c2c(c3c1OC(C)(C)C=C3)OC(C)C(C)C2=O,train,20
CCCC(CC(=O)O)c1c(OC)c(CC=C(C)C)c(O)c2c1OC(C)C(C)C2=O,train,25
CCCC(CC(=O)O)c1c2c(c(O)c3c1OC(C)C(C)C3=O)C=CC(C)(C)O2,train,23
CCCC(CCC(=O)O)c1ccc(S(=O)(=O)O)cc1,train,1
CCCC(CCC)C(=O)NCc1n[nH]c(=O)c2ccccc12,train,10
CCCC(CCC)C(=O)NNc1cc(=O)c2c(=O)n(C)c(=O)n(C)c2[nH]1,train,7
CCCC(CCC)C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1,train,10
CCCC(CCC)C(=O)Nc1c2c(nc3c1CCC3)CCCC2,train,8
CCCC(CCC)C(=O)Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1,train,17
CCCC(CCC)C(=O)O,train,9
CCCC(CCC)C(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,1
CCCC(CCC)C(N)=O,train,4
CCCC(CCCC(C)=O)COC(=O)c1ccccc1C(=O)O,train,12
CCCC(CCCC(C)O)COC(=O)c1ccccc1C(=O)O,train,12
CCCC(CCCCC(=O)O)COC(=O)c1ccccc1C(=O)O,val,11
CCCC(CCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1,train,2
CCCC(Cc1ccccc1)N1CCCC1,train,4
CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl,train,41
CCCC(N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C,val,12
CCCC(N)C(=O)O,train,23
CCCC(NC(=O)C(C#N)=Cc1cccc(Br)n1)c1ccccc1,train,5
CCCC(NC(=O)C(C#N)=Cc1nc(Cl)ccc1Cl)c1ccc(OCCN2CCOCC2)cc1,train,5
CCCC(NC(=O)C(C)N)C(=O)O,test,6
CCCC(NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1C)C(=O)O,train,5
CCCC(NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3c(C)c2oc1=O)C(=O)NC(Cc1ccccc1)C(=O)O,train,1
CCCC(NC(=O)N1C(=O)C(CC)(CC)C1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)OCO2,train,7
CCCC(NC(=O)OC(C)(C)C)C(OC(C)=O)C(=O)NC1CC1,train,12
CCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,train,5
CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)OCC,train,41
CCCC(NC(CCC)C(O)c1ccccc1)C(O)c1ccccc1,train,6
CCCC(NC1CCc2cc(F)cc(F)c2C1)C(=O)Nc1cn(C(C)(C)CNCC(C)(C)C)cn1,train,5
CCCC(NC1CCc2cc(F)cc(F)c2C1)C(=O)OC(C)(C)C,train,6
CCCC(Nc1nc(-c2ccc(NC(=O)NCC)c(OC)c2)ncc1C)c1cccnc1,test,9
CCCC(O)C(=O)O,test,1
CCCC(O)C(O)C1CC(OC)=CC(=O)O1,train,45
CCCC(O)C(O)CO,train,2
CCCC(O)C(O)c1cc(OC)cc(=O)o1,train,8
CCCC(O)C1OCC2=C1C(O)C(O)C(O)C2O,train,17
CCCC(O)CC(=O)CC(=O)OCC1OC(Oc2ccc(CCN)cc2)C(OC(=O)c2ccccc2N)C(OP(=O)(O)O)C1O,test,2
CCCC(O)CC(=O)N(O)CCCC(N)C(=O)NC(C(=O)NC(CO)C(=O)NC(CCCN(O)C=O)C(=O)NCCCCN)C(O)C(=O)O,train,1
CCCC(O)CC(=O)NC(CCO)C(=O)O,train,1
CCCC(O)CC(=O)NC1CCOC1=O,train,8
CCCC(O)CC1CC(O)C=CC(O)C(O)C(C)(C)C(=O)O1,train,2
CCCC(O)CC1CCCC(CC(C)=O)N1,test,1
CCCC(O)CC=CCC=CCC=CCC=CCCCC(=O)O,train,1
CCCC(O)CCCCC=CCCCC(O)CCCCCCCC(=O)O,train,5
CCCC(Oc1cc(C)c(-n2cc(C(F)(F)F)cn2)c(C)c1)c1ccc(C(=O)NCCC(=O)O)cc1,train,13
CCCC1(CCC)CCC2(CCN(CCCN(CC)CC)C2)CC1,train,1
CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,train,15
CCCC1(O)Cc2c(c(O)cc3oc4cc(OC)cc(CC(C)=O)c4c23)C(=O)O1,train,1
CCCC12CN(C(=O)c3ccccc3Cl)CC(C)(CN(C(=O)c3ccccc3Cl)C1)C2=O,train,2
CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)N2C(=O)CSC2=N1,train,6
CCCC1=NC(=O)NC(c2cc(Br)c(O)c(OC)c2)C1C(=O)OCC,train,4
CCCC1CC(=O)C(=O)C1=O,train,30
CCCC1CC(=O)C(=O)C1O,train,14
CCCC1CC(C(=O)NC(C(C)Cl)C2OC(S(C)(=O)=O)C(O)C(O)C2O)N(C)C1,train,1
CCCC1CC(C(=O)NC(C(C)Cl)C2OC(S(C)=O)C(O)C(O)C2O)N(C)C1,test,11
CCCC1CC(C(=O)NC(C(C)Cl)C2OC(S(C)=O)C(O)C(O)C2O)[N+](C)([O-])C1,train,1
CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)N(C)C1,test,22
CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)[N+](C)([O-])C1,train,1
CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(OC3OC(C(=O)O)C(O)C(O)C3O)C(O)C2O)N(C)C1,val,1
CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(OP(=O)(O)O)C(O)C2O)N(C)C1,val,5
CCCC1CC(C(=O)NC(C(C)O)C2OC(SC)C(O)C(O)C2O)N(C)C1,train,60
CCCC1CC(C(=O)NC(C(C)OC)C2OC(SCCOC(=O)c3ccccc3O)C(O)C(O)C2O)N(C)C1,train,1
CCCC1CC(C)(c2csc(Nc3ccc(C)cc3)n2)OC1=O,train,5
CCCC1CC2=C(C(OC)O1)C(O)C(O)C(O)C2O,train,4
CCCC1CC2CCC(O2)C(C)C(=O)OC(C(C)C2CCC(CC(CCC)N(C)C)O2)C(C)C2CCC(O2)C(C)C(=O)O1,train,1
CCCC1CCC(=O)C1=O,train,1
CCCC1CCC2C(CCC(O)C2C)N1,train,1
CCCC1CCCCN1,train,16
CCCC1CCc2c(sc(NC(=O)c3ccc(Br)o3)c2C(N)=O)C1,train,8
CCCC1CNC(C(=O)NC(C(C)Cl)C2OC(S(C)=O)C(O)C(O)C2O)C1,train,1
CCCC1CNC(C(=O)NC(C(C)Cl)C2OC(SC)C(O)C(O)C2O)C1,train,1
CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,train,39
CCCC1OC(=O)C(C(C)C)NC(=O)C(C(C)C)N(C)C(=O)C2CCCN2C(=O)C(Cc2ccccc2)OC(=O)C(C)OC(=O)C1(C)C,train,1
CCCC1OC(=O)C(O)CCC=CC(O)C1O,train,6
CCCC1OC2CC3C4CC=C5CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,train,61
CCCC=C1OC(=O)c2ccccc21,train,2
CCCC=CC(=O)O,val,24
CCCC=CC(=O)OC1C(OC(=O)c2cccnc2)OC(COC(=O)c2cccnc2)C(O)C1OP(=O)(O)O,train,1
CCCC=CC(=O)OCC1OC(OC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C(OP(=O)(O)O)C1O,train,1
CCCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCC,train,1
CCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCC,train,1
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,val,2
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC=CCC=CCCCCCCC,train,1
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCCCC,train,4
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCC=CCCCCCCCCCC,train,2
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC=CCC=CCC=CCCCCCCC,train,1
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCC,train,3
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC=CCC=CCCCCCCC,train,2
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCC,val,1
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCC,train,2
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,3
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,4
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,6
CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCC=CC=CC(CCC(=O)OC)C(CO)C(=O)O,val,27
CCCC=CC=CC(CCCC(=O)OC)C(=O)O,train,1
CCCC=CC=CC1CC(=O)C(O)C(O)C1C=O,train,4
CCCC=CC=CC1CC(=O)C(O)C(O)C1CO,train,19
CCCC=CC=CC=CC(=O)OC1C(C)C2(O)C3=C(CC(CO)=CC2C2C(C)(C)C12OC(=O)C(C)C)C(=O)C(C)C3,train,3
CCCC=CC=CC=CC(=O)OC1C(COC(C)=O)=CC2C(=O)C3(C=C(C)C(O)C13O)C(C)CC1C2C1(C)C,train,1
CCCC=CC=CC=CC(=O)OCC1OC(Oc2ccc(CCN)cc2)C(OC(=O)c2ccccc2N)C(OP(=O)(O)O)C1O,train,1
CCCC=CC=CCC(CC(=O)O)NC(C)=O,val,10
CCCC=CC=CCCc1cc(O)c(C2OC(CO)C(O)C(O)C2O)c(O)c1C(=O)OC,train,17
CCCC=CC=Cc1c(O)cc(C=CC(C)C)c(O)c1C=O,val,1
CCCC=CC=O,val,2
CCCC=CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,train,1
CCCC=CCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCC=CCCCCCC,test,1
CCCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCCN,train,3
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,test,3
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,3
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(C)=O,val,1
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,3
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,6
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,3
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,3
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCC=CCC=CCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCCCCCCCCCCC,test,2
CCCC=CCC=CCCCCCCC(=O)O,train,1
CCCC=CCC=CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,1
CCCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCC,test,1
CCCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCC=CCCCC)COC(=O)CCCCCCCCCCCCC,train,1
CCCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCC,train,1
CCCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCCCC,val,1
CCCC=CCC=CCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,1
CCCC=CCC=CCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC=C(C)C)CCC32)C1,train,1
CCCC=CCC=CCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,test,6
CCCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCC=CCC=CCCC,test,1
CCCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCC=CCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC,train,2
CCCC=CCC=CCCCCCCCC(=O)O,train,17
CCCC=CCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,5
CCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCC,val,2
CCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,2
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCC,train,4
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCC,train,2
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCC,test,2
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCC,train,1
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCC,test,1
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCC,train,1
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,5
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,3
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,2
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)CO,val,1
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,val,3
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,5
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,test,1
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,2
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,3
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,2
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCC,train,1
CCCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCC,val,1
CCCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCC=CCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,11
CCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC,train,5
CCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,4
CCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,1
CCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,2
CCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCCCCCCCCC,val,1
CCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,2
CCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,2
CCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,2
CCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCC,train,1
CCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,test,2
CCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCC,train,1
CCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC,test,6
CCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC,val,5
CCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,1
CCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC,val,2
CCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCC,train,1
CCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC,train,6
CCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,1
CCCC=CCC=CCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,2
CCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCCC=CCC=CCCCCCCCCOC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCC=CCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCC=CCC=CCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC,train,3
CCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC,train,3
CCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,4
CCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC,train,1
CCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC=CCC=CCC=CCCCCCCC,train,1
CCCC=CCC=CCCCCCCCCOCC(O)COP(=O)(O)OCC(O)CO,train,2
CCCC=CCC=CCCCCCCCCOCC(O)COP(=O)(O)OCCN,train,3
CCCC=CCC=CCCCCCCCc1cc(O)cc(O)c1,train,18
CCCC=CCC=c1c(O)cc(=CCC(C)C)c(O)c1C=O,train,1
CCCC=CCCC(=O)N=CC(=O)O,train,1
CCCC=CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,val,3
CCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,test,2
CCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC,test,2
CCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,3
CCCC=CCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCC=CCCC=CCCC=CC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC,val,1
CCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC=CCCCCCCCCC,train,1
CCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC=CCC=CCCCCC,train,1
CCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCC=CCCCCCCCCCC,train,3
CCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC,train,2
CCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,5
CCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC,train,3
CCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,7
CCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCC,train,1
CCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC,train,1
CCCC=CCCCCCCCC(=O)O,train,2
CCCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,1
CCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCC,train,1
CCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCC,train,1
CCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC,test,1
CCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCC,train,1
CCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCC,train,1
CCCC=CCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C(=O)[O-])OC(=O)CCCCCCCC=CCC=CCCCCCC,train,1
CCCC=CCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCCC=CCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCC=CCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCC=CCCCCCCCC,train,5
CCCC=CCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC,train,8
CCCC=CCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCC,test,45
CCCC=CCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCC=CCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC,train,24
CCCC=CCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,29
CCCC=CCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,6
CCCC=CCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCC=CCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCC=CCCCCCCCC,train,19
CCCC=CCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCC=CCCCCCCCC,train,33
CCCC=CCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCC=CCCCCCCCC,train,6
CCCC=CCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,6
CCCC=CCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC,train,2
CCCC=CCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCCCCCCCC,val,9
CCCC=CCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC,train,18
CCCC=CCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC,train,3
CCCC=CCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC,train,18
CCCC=CCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC,train,78
CCCC=CCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC,train,27
CCCC=CCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC,train,16
CCCC=CCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCC,test,19
CCCC=CCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,15
CCCC=CCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,18
CCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCC,val,1
CCCC=CCCc1c(O)cc(CCC(C)C)c(O)c1C=O,train,9
CCCC=Cc1cc2c(C=O)c(O)c(CC=C(C)C)cc2o1,val,1
CCCC=O,train,6
CCCC=c1ncc(=CC(Cc2cccs2)C(=O)O)n1Cc1ccc(C(=O)O)cc1,train,44
CCCCC(=O)C1C(=O)CC(c2ccccc2)CC1=NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12,train,8
CCCCC(=O)CC(=O)NC1CCOC1=O,train,1
CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O,train,1
CCCCC(=O)N(CCCC)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1,train,1
CCCCC(=O)N(CCCC)C(C(=O)NC1CCCCC1)c1cccnc1,train,1
CCCCC(=O)N(CCCC)C(C(=O)NCc1ccccc1)c1ccc(OC)cc1,train,1
CCCCC(=O)N(CCCC)C(C(=O)NCc1ccccc1)c1cccnc1,val,1
CCCCC(=O)N(CCCC)C(CC)C(=O)NC1CCCCC1,train,1
CCCCC(=O)N(CCCC)C(CC)C(=O)NCc1ccccc1,train,1
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C,train,127
CCCCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1,val,1
CCCCC(=O)N(Cc1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,train,1
CCCCC(=O)N(Cc1ccco1)C(C(=O)NCc1ccccc1)c1ccc(OC)cc1,train,1
CCCCC(=O)N(Cc1ccco1)C(C(=O)NCc1ccccc1)c1cccnc1,train,1
CCCCC(=O)N(Cc1ccco1)C(CC)C(=O)NC1CCCCC1,train,1
CCCCC(=O)N(Cc1ccco1)C(CC)C(=O)NCc1ccccc1,train,1
CCCCC(=O)N(c1cccc(F)c1)C1CCN(CCc2ccccc2)CC1,test,1
CCCCC(=O)N(c1ccccc1F)C1CCN(CCc2ccccc2)CC1,train,1
CCCCC(=O)N1CC(N2CCc3sccc3C2)C1,test,4
CCCCC(=O)N1CC2(CC)CN(C(=O)CCCC)CC(CC)(C1)C2=O,train,5
CCCCC(=O)N1CCN(Cc2nc(C)cs2)CC1,train,4
CCCCC(=O)NC(=O)NC(=O)c1c(C)nn(-c2ccccc2)c1N,train,9
CCCCC(=O)NC(=S)Nc1ccccc1N1CCCCC1,train,4
CCCCC(=O)NC(C(=O)O)C(C)C,test,4
CCCCC(=O)NC(C(=O)O)C(C)O,train,3
CCCCC(=O)NC(CC(C)C)C(=O)O,train,3
CCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,3
CCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCC(=O)NC(CCCN)C(=O)O,train,3
CCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,3
CCCCC(=O)NC(CCCNC(N)=O)C(=O)O,test,3
CCCCC(=O)NC(CCSC)C(=O)O,train,3
CCCCC(=O)NC(CNC(Cc1ccccc1)C(=O)OC)C(=O)C(=O)O,train,3
CCCCC(=O)NC(CO)C(=O)O,train,2
CCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,4
CCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O,train,1
CCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,val,3
CCCCC(=O)NC(Cc1ccc(OC)cc1)C(=O)O,test,1
CCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,4
CCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,3
CCCCC(=O)NCC(=O)O,train,1
CCCCC(=O)NCC(O)c1ccc(O)c(O)c1,train,2
CCCCC(=O)NCCC(=O)O,train,1
CCCCC(=O)NCCC(C)C,train,1
CCCCC(=O)NCCCC(=O)O,val,5
CCCCC(=O)NCCCCCN,train,2
CCCCC(=O)NCCCCN,train,3
CCCCC(=O)NCCCCN=C(N)N,train,1
CCCCC(=O)NCCCCNCCCN,val,3
CCCCC(=O)NCCS(=O)(=O)O,train,3
CCCCC(=O)NCCc1c[nH]c2ccc(O)cc12,train,4
CCCCC(=O)NCCc1c[nH]c2ccccc12,val,4
CCCCC(=O)NCCc1ccc(O)c(O)c1,val,4
CCCCC(=O)NCCc1ccc(O)cc1,train,4
CCCCC(=O)NCCc1ncc[nH]1,train,2
CCCCC(=O)NCc1ccc(C(=O)O)cc1,val,1
CCCCC(=O)Nc1ccc(-c2cc3ccccc3oc2=O)c(C)c1,val,6
CCCCC(=O)O,val,8
CCCCC(=O)OC,train,1
CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,5
CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,6
CCCCC(=O)OC1(C(=O)CO)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,val,16
CCCCC(=O)OC1(C(=O)CO)CCC2C3CC=C4CC(=O)CCC4(C)C3C(O)CC21C,train,9
CCCCC(=O)OC1C(CO)OC(OC2(CO)OC(CO)C(OC(C)=O)C2O)C(OC(=O)CCC)C1OC(=O)CCCC,train,3
CCCCC(=O)OC1C(CO)OC(OC2(CO)OC(CO)C(OC(C)=O)C2O)C(OC(=O)CCCC)C1OC(=O)CCCC,test,3
CCCCC(=O)OCC(=O)C1(O)C=C2C(=O)c3c(c(O)c4c(OC)cccc4c3O)C(=O)C2C(OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1,train,10
CCCCC(=O)OCC(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,train,12
CCCCC(=O)c1cc(O)cc2c1C(=O)Oc1cc(O)cc(CCC)c1O2,train,1
CCCCC(=O)c1ccccc1,train,10
CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,train,44
CCCCC(C)(CO)Nc1nc(N)nc2cc(F)cnc12,train,5
CCCCC(C)=CC(C)=CC(C)C(=O)NC1=CC(O)(C=CC=CCCC(=O)N=C2C(=O)CCC2=O)C2OC2C1=O,train,3
CCCCC(C)=CC(C)=CC(C)C(=O)NC1=CC(O)(C=CC=CCCC(=O)N=C2C(=O)CCC2=O)C2OC2C1O,train,2
CCCCC(C)C(=O)C(CC(C)CCCCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,train,3
CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O,train,15
CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)NC(C)=O)OC(=O)CC(CC(=O)O)C(=O)O,train,11
CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCCCC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O,train,30
CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(=O)C(C)O)OC(=O)CC(CC(=O)O)C(=O)O,train,5
CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O,train,37
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,31
CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCCCC(=O)C(C)O)OC(=O)CC(CC(=O)O)C(=O)O,test,5
CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCCCC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O,train,6
CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCCCC(O)C(C)O)OC(=O)CC(CC(=O)O)C(=O)O,train,5
CCCCC(C)C1CC(=O)NC(Cc2ccccc2)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O1,train,1
CCCCC(C)C=C(C)C(=O)NC1=CC(O)(C=CC=CCCC(=O)N=C2C(=O)CCC2=O)C2OC2C1=O,train,2
CCCCC(C)C=C1CN2CCCC2C(C)(O)C1,train,1
CCCCC(C)CC(C)C(=O)N(C)C(C=C(C)C)C(=O)NC(C(=O)N(C)C(C(=O)N1CC(O)CC1C(=O)N1C(=O)C=CC1C)C(C)C)C(C)O,train,1
CCCCC(C)CC(C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)N(C)C(C(=O)N1CC(O)CC1C(=O)N1C(=O)C=CC1C)C(C)C)C(C)O,test,1
CCCCC(C)CC(O)C=CC1C(O)CC(=O)C1CCCCC=CC(=O)O,train,5
CCCCC(C)CCC(=O)O,train,2
CCCCC(C)CCCOC(=O)C1CCCCC1C(=O)O,train,9
CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(C)=O,train,17
CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1,train,10
CCCCC(CC)C(=O)Nc1ccc(N2CCOCC2)c2nonc12,train,9
CCCCC(CC)C(=O)Nc1nnc(CC2CCCC2)s1,train,10
CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC,train,4
CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC,train,4
CCCCC(CC)CCC(=O)O,train,4
CCCCC(CC)CN1C(=O)C(=O)C(C(C)=O)C1c1cccs1,test,11
CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,train,5
CCCCC(CC)CN=C(N)N=C(N)NCCCCCCN=C(N)N=C(N)NCC(CC)CCCC,train,9
CCCCC(CC)CNC(=O)c1cc2ccccc2c(=O)o1,train,5
CCCCC(CC)CNCC(CC)CCCC,train,20
CCCCC(CC)COC(=O)C(=Cc1cc(OC)c(O)c(OC)c1)C(=O)OCC(CC)CCCC,train,1
CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,train,42
CCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC,train,3
CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1,val,13
CCCCC(CC)COC(=O)CC#N,val,2
CCCCC(CC)COC(=O)CCCCC(=O)O,train,11
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,val,30
CCCCC(CC)COC(=O)CCCCC(=O)OCc1ccccc1,train,1
CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC,train,3
CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC,train,10
CCCCC(CC)COC(=O)c1ccc(C(=O)O)c(C(=O)OCC(CC)CCCC)c1,train,6
CCCCC(CC)COC(=O)c1ccc(C(=O)O)cc1,train,6
CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1,train,19
CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1,train,6
CCCCC(CC)COC(=O)c1ccc(O)cc1,train,7
CCCCC(CC)COC(=O)c1ccccc1C(=O)O,test,25
CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,train,26
CCCCC(CC)COC(C)=O,train,1
CCCCC(CC)COP(=O)(O)O,train,2
CCCCC(CC)COP(=O)(O)OCC(CC)CCCC,val,12
CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,train,24
CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1,train,27
CCCCC(CC)COS(=O)(=O)O,train,3
CCCCC(CCC(=O)O)c1ccc(S(=O)(=O)O)cc1,train,1
CCCCC(CCCC(=O)O)OS(=O)(=O)O,train,2
CCCCC(CCCCC(=O)O)c1ccc(S(=O)(=O)O)cc1,train,1
CCCCC(CO)Nc1nc(NC)ncc1OC,train,5
CCCCC(COC(=O)c1ccccc1O)C(C)O,train,6
CCCCC(F)(F)C1(O)CCC2C(CC(=O)C2CCCCCCC(=O)O)O1,train,8
CCCCC(N)=O,val,3
CCCCC(N)C(=O)O,train,41
CCCCC(NC(=O)C(C)N)C(=O)O,train,1
CCCCC(NC(=O)C(C)Oc1ccc2c(CCC)cc(=O)oc2c1C)C(=O)O,train,7
CCCCC(NC(=O)C1C2C(CN1C(=O)C(NC(=O)NC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)NC1CC1,train,14
CCCCC(NC(=O)CCC(=O)O)C(=O)O,train,5
CCCCC(NC(=O)CCc1c[nH]c2ccccc12)C(=O)O,test,10
CCCCC(NC(=O)CSc1nnc(-c2ccccc2)n1-c1ccccc1)C(=O)O,train,5
CCCCC(NC(=O)c1cc2c(OC)ccc(OC)c2[nH]1)C(=O)O,train,8
CCCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,train,10
CCCCC(NC(=O)c1ccc(Cl)cc1)C(=O)O,train,4
CCCCC(NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O,train,5
CCCCC(NS(=O)(=O)c1ccc2c(c1)CCC(=O)N2)C(=O)O,train,5
CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl,train,14
CCCCC(O)C(=O)O,train,6
CCCCC(O)C1CC(OC)=CC(=O)O1,val,41
CCCCC(O)C1OC(=O)C(C)=C1C(=O)O,train,5
CCCCC(O)C=CCC=CCC=CCC=CCCCC(=O)O,test,1
CCCCC1(C2CCCC2)Cc2cc(OCCCC(=O)O)c(Cl)c(Cl)c2C1=O,test,5
CCCCC1(CC)CS(=O)(=O)c2cc(CNC(CC(=O)O)CC(=O)O)c(OC)cc2C(c2ccccc2)N1,train,12
CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,train,19
CCCCC1=CC2CN(CCCC)C1C1(CCCC)CN(CCCC)CCC21,train,1
CCCCC1=CCCN(CCCC)C1,val,2
CCCCC1=NC2(CCCC2)C(=O)N1CC(=O)O,train,1
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,93
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2noc(C)c2C)c(COCC)c1,train,15
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(C(=O)O)cc1,train,1
CCCCC1C(=O)CCC2C(CC=CCCCC(=O)O)C(=O)CC12,test,4
CCCCC1C(=O)CCC2C(CCCCCCC(=O)O)C(=O)CC12,train,2
CCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C,train,3
CCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)CCC,train,3
CCCCC1CC2C(O)Nc3c(cc(OC4OC(C)C(NC)C(C)(O)C4O)c(C)c3O)C(=O)N2C1,train,1
CCCCC1CCC(C(=O)N(Cc2ccc(OC)cc2)C2CCS(=O)(=O)C2)CC1,train,3
CCCCC1CCC(C(=O)Nc2nnc(S(=O)(=O)CCC)s2)CC1,val,9
CCCCC1CCC(C(C)OC(=O)c2ccccc2C(=O)O)CC1,train,6
CCCCC1CCC(CC)c2ccc(S(=O)(=O)O)cc21,train,2
CCCCC1CCC(c2nc(C#N)c(NCCCN3CCOCC3)o2)CC1,val,15
CCCCC1CCCCC(=O)O1,train,9
CCCCC1CCCCCC(C)c2cc(O)c(c(O)c2)C(CCCCO)CCCCCC(C)c2cc(O)c1c(O)c2,train,1
CCCCC1CCCCCCC2=NC(=Cc3[nH]c(-c4ccc[nH]4)cc3OC)C1=C2,train,1
CCCCC1CCN(CCCN2C(=O)COc3cc(F)ccc32)CC1,train,5
CCCCC1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2,train,6
CCCCC=C1CC(=O)C=C(OC)C12C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c12,train,3
CCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCC,train,2
CCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,val,5
CCCCC=CC=CC1=C(C=CCCCCC(=O)O)CCC1=O,train,3
CCCCC=CC=CC1C(=O)CC(O)C1CC=CCCCC(=O)O,train,3
CCCCC=CC=CC=CC=CC=CC=CCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCC=CC=CCCCCCCCC,train,1
CCCCC=CC=CC=CCCCCCCCC(=O)OC,train,5
CCCCC=CC=CC=CCCCCCCCC(=O)OCC,train,3
CCCCC=CC=CCC(=O)CCCCCCCC(=O)O,train,20
CCCCC=CC=CCC(=O)NCC(C)C,train,1
CCCCC=CC=CCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)C,train,1
CCCCC=CC=CCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(=O)C(C)CC,train,1
CCCCC=CC=CCC(=O)OC1C(C)C2(O)C3=C(CC(C=O)=CC2C2C(C)(C)C12OC(=O)C(C)C)C(=O)C(C)C3,train,1
CCCCC=CC=CCC(=O)OC1C(C)C2(O)C3=C(CC(CO)=CC2C2C(C)(C)C12OC(=O)C(C)C)C(=O)C(C)C3,train,2
CCCCC=CC=CCC(=O)OC1C(COC(C)=O)=CC2C(=O)C3(C=C(C)C(O)C13O)C(C)CC1C2C1(C)C,train,1
CCCCC=CC=CCC=O,val,2
CCCCC=CC=CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,8
CCCCC=CCC(=O)CCc1ccc(O)c(OC)c1,train,55
CCCCC=CCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCCCCCCCCCC,train,1
CCCCC=CCC=CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCC=CCC=CCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCC=CCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCC,val,2
CCCCC=CCC=CCCCCCCCC(=O)NCCO,train,3
CCCCC=CCC=CCCCCCCCC(=O)O,train,10
CCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCC,train,2
CCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCC,train,4
CCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCC,train,1
CCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCC,train,1
CCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,test,1
CCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,1
CCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,2
CCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,2
CCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,1
CCCCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCC,train,2
CCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,5
CCCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,13
CCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCC,train,1
CCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,2
CCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCC,val,1
CCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,test,2
CCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCC=CCC=CCC=CCCCCC,test,2
CCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCC,train,1
CCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCC=CCC=CCC=CCCCCC,train,2
CCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC,val,2
CCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCCCCC,train,2
CCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCC,train,2
CCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC,train,47
CCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC,train,12
CCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCC=CCC=CCCCCCC)C(=O)O,train,1
CCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,test,1
CCCCC=CCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCC=CCCCCCCCCC,train,1
CCCCC=CCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC,train,2
CCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,1
CCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCCCC,train,1
CCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC,test,1
CCCCC=CCC=CCCCCCCCCOCC(O)COP(=O)(O)OCCN,train,1
CCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)C(O)CCCCCCCCCCC=CCC=CCCCCCCCCCCC,train,1
CCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCC=CCCC=CCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCC=CCC=CCCCCCCCCCCC,val,1
CCCCC=CCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCC=CCC=CCCCCCCCCCCC,train,1
CCCCC=CCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCC=CCCCCCCCCCCCCC,test,1
CCCCC=CCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCC=CCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,val,1
CCCCC=CCCCCCCCC(=O)CC(=O)NC1CCOC1=O,train,1
CCCCC=CCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCC=CCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCC=CCCCCCCCC(=O)NC(C)C(=O)O,val,2
CCCCC=CCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,2
CCCCC=CCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,3
CCCCC=CCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,3
CCCCC=CCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,3
CCCCC=CCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCC=CCCCCCCCC(=O)NC(CCCN)C(=O)O,train,3
CCCCC=CCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,test,4
CCCCC=CCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
CCCCC=CCCCCCCCC(=O)NC(CCSC)C(=O)O,val,2
CCCCC=CCCCCCCCC(=O)NC(CO)C(=O)O,train,2
CCCCC=CCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C=CCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCC,train,5
CCCCC=CCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)C=CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC,train,4
CCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,val,3
CCCCC=CCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O,train,1
CCCCC=CCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,3
CCCCC=CCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,2
CCCCC=CCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,3
CCCCC=CCCCCCCCC(=O)NCC(=O)O,train,3
CCCCC=CCCCCCCCC(=O)NCCCC(=O)O,train,2
CCCCC=CCCCCCCCC(=O)NCCCCC,train,2
CCCCC=CCCCCCCCC(=O)NCCCCC(N)C(=O)O,train,2
CCCCC=CCCCCCCCC(=O)NCCCCN,train,4
CCCCC=CCCCCCCCC(=O)NCCCCNCCCN,val,3
CCCCC=CCCCCCCCC(=O)NCCCNCCCCNCCCN,train,3
CCCCC=CCCCCCCCC(=O)NCCS(=O)(=O)O,train,2
CCCCC=CCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,2
CCCCC=CCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCC=CCCCCCCCC(=O)NCCc1ncc[nH]1,train,4
CCCCC=CCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,1
CCCCC=CCCCCCCCC(=O)O,train,32
CCCCC=CCCCCCCCC(=O)OC,train,2
CCCCC=CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,23
CCCCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,8
CCCCC=CCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCC=CCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCC=CCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCC=CCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCC=CCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCC=CCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCC=CCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCCCC=CCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,val,1
CCCCC=CCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,train,1
CCCCC=CCCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,train,1
CCCCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O,train,1
CCCCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O,train,1
CCCCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
CCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCC,train,2
CCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCC=CCCCCCCCCC,val,2
CCCCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCC,train,1
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCC,train,8
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCC,train,2
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COC(=O)CCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCCC,train,5
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCCCC,test,1
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCCCCC,test,8
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCC,train,2
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCC,train,13
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,test,1
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC,val,2
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,9
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)O,train,1
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,val,5
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,24
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,test,10
CCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,test,1
CCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC,train,9
CCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCC,test,2
CCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCC,train,1
CCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCC,train,4
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,val,2
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,2
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,6
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,6
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,2
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,4
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCC,train,6
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCC,train,2
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,32
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,8
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCC,train,5
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC,test,6
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCC,train,4
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCC,train,17
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCC,train,3
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,28
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCC,test,5
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,12
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCC,train,1
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,3
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,2
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCC,val,2
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCC,train,1
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,10
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,6
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCC,train,4
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,test,2
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCC,val,2
CCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,5
CCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCCCC)OC(=O)CCCCCCCC=CCCCC,train,1
CCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCCCCCC,train,3
CCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,18
CCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC,train,4
CCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCC,train,2
CCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC,train,18
CCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCC=CCC=CCCCCC,val,18
CCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCC,train,3
CCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC,train,3
CCCCC=CCCCCCCCC(=O)OCC(O)CO,train,1
CCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,test,3
CCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCC=CCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,3
CCCCC=CCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCC=CCCCCCCCCC(=O)NC(C)C(=O)O,val,2
CCCCC=CCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,4
CCCCC=CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,2
CCCCC=CCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,3
CCCCC=CCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCC=CCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,3
CCCCC=CCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,2
CCCCC=CCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCC=CCCCCCCCCC(=O)NC(CCCN)C(=O)O,train,2
CCCCC=CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,3
CCCCC=CCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
CCCCC=CCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,2
CCCCC=CCCCCCCCCC(=O)NC(CO)C(=O)O,train,2
CCCCC=CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCC=CCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCC=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,2
CCCCC=CCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,4
CCCCC=CCCCCCCCCC(=O)NCC(=O)O,train,2
CCCCC=CCCCCCCCCC(=O)NCCCC(=O)O,train,3
CCCCC=CCCCCCCCCC(=O)NCCCCC,train,2
CCCCC=CCCCCCCCCC(=O)NCCCCN,train,2
CCCCC=CCCCCCCCCC(=O)NCCCCNCCCN,test,3
CCCCC=CCCCCCCCCC(=O)NCCS(=O)(=O)O,test,2
CCCCC=CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,3
CCCCC=CCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCC=CCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCC=CCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,1
CCCCC=CCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCC=CCCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCC=CCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCC=CCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCC=CCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCC=CCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCC=CCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCCCC=CCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,test,1
CCCCC=CCCCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,train,1
CCCCC=CCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O,train,1
CCCCC=CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O,train,1
CCCCC=CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
CCCCC=CCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCC=CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC=CCCCC)OC(=O)CCCCCCCCC=CCCCC,train,2
CCCCC=CCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,test,1
CCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,9
CCCCC=CCCCCCCCCCCCC(=O)O,train,1
CCCCC=CCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O,train,2
CCCCC=CCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCC=CCCCCCCCCOCC(O)COP(=O)(O)OCCN,val,1
CCCCC=CCCCCCc1cc(=O)c2ccccc2n1C,train,6
CCCCC=CCc1[nH]c2ccccc2c(=O)c1C,train,1
CCCCC=CCc1c(C)c(O)c2ccccc2[n+]1[O-],train,1
CCCCC=CCc1cc(=O)c2ccccc2[nH]1,train,1
CCCCCC#CC#CC=CCC(C)CC1CC(C)C(c2c(O)c(C)n(C)c2O)=N1,train,1
CCCCCC#CCC#CCCCCCCCC(=O)O,test,3
CCCCCC#CCC(O)C=CC=CC=CC(O)CCCC(=O)O,train,1
CCCCCC(=O)C(CCCC)c1oc(=O)c(CCCC)c(O)c1CCCC,train,4
CCCCCC(=O)C=CC1=C(CCCCCCC(=O)O)C(=O)CC1,train,1
CCCCCC(=O)C=CC1=C(CCCCCCC(=O)O)CCC1=O,train,1
CCCCCC(=O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O,train,4
CCCCCC(=O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O,train,1
CCCCCC(=O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O,val,3
CCCCCC(=O)C=CC1C(O)CC(O)C1CCCCCCC(=O)O,test,1
CCCCCC(=O)C=CC1CCC(=O)C1CC=CCCCC(=O)O,train,2
CCCCCC(=O)C=CC1OC1CCCCCCCC(=O)O,val,1
CCCCCC(=O)C=CC=CCC=CCC=CCCCC(=O)O,test,11
CCCCCC(=O)C=CC=CCCCCCCCC(=O)O,val,15
CCCCCC(=O)C=CC=CCCCCCCCCCC(=O)O,val,3
CCCCCC(=O)CC(=O)NC(CCO)C(=O)O,train,1
CCCCCC(=O)CC(=O)NC1CCOC1=O,train,9
CCCCCC(=O)CC(=O)OCC1OC(Oc2ccc(C(O)CN)cc2)C(OC(=O)c2ccccc2)C(OP(=O)(O)O)C1O,train,2
CCCCCC(=O)CC(=O)OCC1OC(Oc2ccc(C(O)CN)cc2)C(OC(=O)c2ccccc2N)C(OP(=O)(O)O)C1O,train,2
CCCCCC(=O)CCC1C(=O)CC(O)C1CC=CCCCC(=O)O,train,3
CCCCCC(=O)CCC1C(=O)CC(O)C1CCC(=O)O,train,1
CCCCCC(=O)CCC1C(=O)CC(O)C1CCCCCCC(=O)O,train,2
CCCCCC(=O)CCC1C(O)CC(=O)C1CC=CCCCC(=O)O,train,2
CCCCCC(=O)CCC1C(O)CC(=O)C1CCC(=O)O,val,1
CCCCCC(=O)CCC1C(O)CC(O)C1CC(=O)CCCCC(=O)O,train,1
CCCCCC(=O)CCC1C(O)CC(O)C1CC=CCCCC(=O)O,train,4
CCCCCC(=O)CCC1C(O)CC(O)C1CCC(=O)O,train,1
CCCCCC(=O)Cc1cc(O)c(O)c2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2,train,5
CCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCC)c(C(=O)O)c(OC)c1,train,18
CCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1,train,9
CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CC(=O)CCCCC)c1O2,train,4
CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2,train,17
CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c3c(c1O2)CC(CCCCC)(OC)OC3=O,train,1
CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(O)c3c(c1O2)CC(O)(CCCCC)OC3=O,train,2
CCCCCC(=O)Cc1cc(O)cc2c1C(=O)Oc1cc(OC)c(C(=O)O)c(CCCCC)c1O2,train,1
CCCCCC(=O)Cc1cc(OC(=O)c2c(O)cc(O)cc2CC(=O)CCCCC)cc(O)c1C(=O)O,train,1
CCCCCC(=O)Cc1cc(OC(=O)c2c(O)cc(OC)cc2CC(=O)CCCCC)cc(O)c1C(=O)O,train,1
CCCCCC(=O)Cc1cc(OC)c(O)c2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2,train,5
CCCCCC(=O)Cc1cc(OC)c(OC)c2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2,train,1
CCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCC)c(C(=O)O)c(OC)c1,train,1
CCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(CCCCC)c(C(=O)O)c(OC)c1,test,10
CCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1,train,1
CCCCCC(=O)Cc1cc(OC)cc(OC)c1C(=O)Oc1cc(CCCCC)c(C(=O)O)c(OC)c1,train,1
CCCCCC(=O)Cc1cc(OC)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2,train,1
CCCCCC(=O)Cc1cc(OC)cc2c1C(=O)Oc1cc(O)c3c(c1O2)CC(O)(CCCCC)OC3=O,train,4
CCCCCC(=O)Cc1cc(OC)cc2c1OC(=O)c1cc(O)c3c(c1O2)CC1(CCCC(C)O1)OC3=O,train,1
CCCCCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,train,1
CCCCCC(=O)N=C(C(=O)NC(CCS(C)(=O)=O)C(=O)NC(CC(C)C)C(=O)C(C)C)C(C)C,train,1
CCCCCC(=O)N=C(C(=O)NC(CCS(C)=O)C(=O)NC(CC(C)C)C(=O)C(C)C)C(C)C,train,1
CCCCCC(=O)NC(C(=O)NC(CCS(C)(=O)=O)C(=O)NC(CC(C)C)C(=O)C1(C)CO1)C(C)C,train,1
CCCCCC(=O)NC(C(=O)O)C(C)C,train,4
CCCCCC(=O)NC(C(=O)O)C(C)O,train,3
CCCCCC(=O)NC(C(=O)OC(C)(C)C)C(C)C,train,1
CCCCCC(=O)NC(CC(=O)O)C(=O)O,train,2
CCCCCC(=O)NC(CC(C)C)C(=O)O,train,4
CCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,3
CCCCCC(=O)NC(CCCCN)C(=O)O,val,3
CCCCCC(=O)NC(CCCN)C(=O)O,train,3
CCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,3
CCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,test,3
CCCCCC(=O)NC(CCO)C(=O)O,train,1
CCCCCC(=O)NC(CCSC)C(=O)O,val,3
CCCCCC(=O)NC(CO)C(=O)O,test,2
CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,3
CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NCCCCCC(N)=O)C(C)CC,train,14
CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)OC,val,21
CCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,4
CCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,2
CCCCCC(=O)NC1CCOC1=O,test,5
CCCCCC(=O)NCC(=O)O,train,16
CCCCCC(=O)NCCC(=O)O,train,2
CCCCCC(=O)NCCC(C)C,train,1
CCCCCC(=O)NCCCC(=O)O,train,3
CCCCCC(=O)NCCCCCN,train,1
CCCCCC(=O)NCCCCCNC(=O)CCCCC,test,1
CCCCCC(=O)NCCCCN,train,2
CCCCCC(=O)NCCCCN=C(N)N,train,1
CCCCCC(=O)NCCCCNCCCN,train,3
CCCCCC(=O)NCCS(=O)(=O)O,train,3
CCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12,train,1
CCCCCC(=O)NCCc1c[nH]c2ccccc12,train,4
CCCCCC(=O)NCCc1c[nH]cn1,train,2
CCCCCC(=O)NCCc1ccc(O)c(O)c1,train,2
CCCCCC(=O)NCCc1ccc(O)cc1,test,1
CCCCCC(=O)NCCc1ccccc1,val,1
CCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCC(=O)Nc1c(I)c(NC(=O)CCCCC)c(I)c(C(=O)O)c1I,train,16
CCCCCC(=O)Nc1ncc2c(n1)CC(c1ccco1)CC2=O,train,5
CCCCCC(=O)O,train,4
CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,5
CCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,14
CCCCCC(=O)OC1(C(C)=O)CCC2C3CC=C4CC(=O)CCC4(C)C3CCC21C,train,16
CCCCCC(=O)OC1C(CO)OC(OC2(CO)OC(CO)C(OC(C)=O)C2O)C(OC(=O)CCCCC)C1OC(=O)CCCCC,train,2
CCCCCC(=O)OC1C(O)C(COC(C)=O)OC(OCC(O)C(O)CO)C1O,train,12
CCCCCC(=O)OC1C(OC2(CO)OC(CO)C(OC(C)=O)C2O)OC(CO)C(OC(=O)CCCC)C1OC(=O)CCCC,train,3
CCCCCC(=O)OC1C(OC2(CO)OC(CO)C(OC(C)=O)C2O)OC(CO)C(OC(=O)CCCC)C1OC(=O)CCCCC,train,1
CCCCCC(=O)OC1C(OCC(O)C(O)CO)OC(COC(C)=O)C(OC(C)=O)C1OC(=O)CCCCCCCCCCCCCO,train,28
CCCCCC(=O)OC1C=C(CO)C(O)(CO)C2(C)C(O)CCC(C)(C)C12,train,13
CCCCCC(=O)OC1C=C2C(=O)OCC2(O)C2(C)CCC(O)C(C)(C)C12,train,11
CCCCCC(=O)OC1C=C2CC34SSC5(CC6=CC(OC(C)=O)C7OC7C6N5C3=O)C(=O)N4C2C2OC12,train,1
CCCCCC(=O)OC1C=C2COC(=O)C2(O)C2(C)C(O)CCC(C)(C)C12,train,9
CCCCCC(=O)OC1C=C2COC(O)C2(O)C2(C)C(O)CCC(C)(C)C12,train,15
CCCCCC(=O)OC1CC(C)C23OC(C)(C)C(C(OC(=O)c4ccccc4)C(OC(C)=O)C2(COC(C)=O)C1OC(=O)c1ccccc1)C3OC(C)=O,train,8
CCCCCC(=O)OC1CC2CC(C(=O)NCCCCN=C(N)N)N(C(=O)C(CC(C)C)NC(=O)C(O)Cc3ccc(O)cc3)C2CC1OC1OC(C(=O)O)C(O)C(O)C1O,train,1
CCCCCC(=O)OCC(C)C,test,3
CCCCCC(=O)OCC(COC(=O)CCCCC)OC(=O)CCCCC,train,10
CCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,1
CCCCCC(=O)OCCCC,train,4
CCCCCC(=O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(OC)cc1C2=O,test,4
CCCCCC(C)(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O,train,4
CCCCCC(C)N,train,3
CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12,train,11
CCCCCC(C=CC1C2CC(OO2)C1CC=CCCCC(=O)O)OO,train,2
CCCCCC(C=CC=CCC=CCC=CCCCC(=O)O)OO,train,2
CCCCCC(C=CC=CCC=CCCCCC(=O)O)OO,train,10
CCCCCC(C=CC=CCCCCCCCC(=O)O)OO,train,10
CCCCCC(CC(=O)O)C(=O)O,test,1
CCCCCC(CC(O)=NO)C(=O)NC(C(=O)N1CCCC1CO)C(C)C,train,28
CCCCCC(CC)OC(=O)c1ccccc1C(=O)OC(CC)CCCCC,train,1
CCCCCC(CC)OC(C)=O,train,1
CCCCCC(N)=O,train,2
CCCCCC(O)C(C)(C)C(=O)N1C(=O)OC(C)(C)C1Cc1ccccc1,train,4
CCCCCC(O)C(C)(C)C(=O)N1C(=O)OCC1Cc1ccccc1,train,2
CCCCCC(O)C(C=CC=CC=CCC=CCCCC(=O)O)SCC(N)C(=O)O,train,1
CCCCCC(O)C(CC=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O,train,1
CCCCCC(O)C(O)C=CC(O)CCCCCCCC(=O)O,train,9
CCCCCC(O)C(O)C=CC=CC=CC=CC(O)CCCC(=O)O,train,2
CCCCCC(O)C(O)CC=CCC=CCC=CCCCC(=O)O,train,1
CCCCCC(O)C(O)CC=CCCCCCCCC(=O)O,val,6
CCCCCC(O)C1C(=O)OC(C)C(O)C=CC=CC=CC=CC=C(C)C(O)CC(O)CC(O)CC(O)CC(O)CC(O)CC1O,train,4
CCCCCC(O)C1C(=O)OCC1CO,train,5
CCCCCC(O)C1CC(CO)OC1=O,train,7
CCCCCC(O)C=CC(=O)O,train,1
CCCCCC(O)C=CC(C=O)C(CC=CCCCC(=O)O)C(C)=O,train,1
CCCCCC(O)C=CC(C=O)C(CCCCCCC(=O)O)C(C)=O,train,1
CCCCCC(O)C=CC1=C(C=CCCCCC(=O)O)CCC1=O,train,13
CCCCCC(O)C=CC1=C(CC=CCCCC(=O)O)C(=O)CC1,val,7
CCCCCC(O)C=CC1=C(CCCCCCC(=O)O)C(=O)CC1,train,18
CCCCCC(O)C=CC1=C(CCCCCCC(=O)O)C(=O)CC1=O,train,1
CCCCCC(O)C=CC1C(=O)CC(=O)C1CCCCCCC(=O)O,train,1
CCCCCC(O)C=CC1C(=O)CC(O)C1CC=CCCCC(=O)NCCO,train,3
CCCCCC(O)C=CC1C(=O)CC(O)C1CC=CCCCC(=O)O,train,15
CCCCCC(O)C=CC1C(=O)CC(O)C1CCCCCCC(=O)O,val,2
CCCCCC(O)C=CC1C(O)CC(=O)C1CC(=O)CCCCC(=O)O,train,1
CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O,train,35
CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCC(=O)O,test,1
CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)NCCO,val,1
CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O,train,17
CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCCCC(=O)O,train,1
CCCCCC(O)C=CC1C(O)CC(O)C1CC(=O)CCCCC(=O)O,train,2
CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCC(=O)O,train,4
CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O,train,31
CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCCCC(=O)O,train,4
CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCCN(C)C,train,1
CCCCCC(O)C=CC1C(O)CC(O)C1CCCCC(=O)O,train,3
CCCCCC(O)C=CC1C(O)CC(O)C1CCCCCCC(=O)O,train,4
CCCCCC(O)C=CC1C(O)CC2OC(=CCCCC(=O)O)CC21,train,9
CCCCCC(O)C=CC1C(O)CC2OC(CCCCC(=O)O)CC21,train,1
CCCCCC(O)C=CC1C2CC(OO2)C1CC=CCCCC(=O)O,train,3
CCCCCC(O)C=CC1C2CC(OO2)C1CCCCCCC(=O)O,test,2
CCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCC(=O)O,train,1
CCCCCC(O)C=CC1OC(=O)CC(O)C1CC=CCCCC(=O)O,test,2
CCCCCC(O)C=CC1OC(C(O)CC=CCCCCCC(=O)O)CC1O,train,2
CCCCCC(O)C=CC1OC(O)CC(O)C1CC=CCC(=O)O,val,1
CCCCCC(O)C=CC1OC(O)CC(O)C1CC=CCCCC(=O)O,test,11
CCCCCC(O)C=CC1OC(O)CC(O)C1CCCCC(=O)O,train,1
CCCCCC(O)C=CC1OC(O)CC(O)C1CCCCCCC(=O)O,val,4
CCCCCC(O)C=CC=CC=CC(O)CC=CCCCC(=O)O,train,10
CCCCCC(O)C=CC=CC=CC=CC(O)C(O)CCCC(=O)O,train,11
CCCCCC(O)C=CC=CCC(O)C=CC=CCCCC(=O)O,train,2
CCCCCC(O)C=CC=CCC=CC=CC(O)CCCC(=O)O,train,3
CCCCCC(O)C=CC=CCC=CCC=CCCCC(=O)O,train,15
CCCCCC(O)C=CC=CCC=CCCCC(=O)O,val,11
CCCCCC(O)C=CC=CCC=CCCCCC(=O)O,train,10
CCCCCC(O)C=CC=CCC=CCCCCCCC(=O)O,train,1
CCCCCC(O)C=CC=CCCCCCCCC(=O)O,train,12
CCCCCC(O)C=CC=O,train,2
CCCCCC(O)CC,train,1
CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1,train,195
CCCCCC(O)CC(=O)N(O)CCCC(N)C(=O)NC(C(=O)NC(CO)C(=O)NC(CCCN(O)C=O)C(=O)NCCCCN)C(O)C(=O)O,train,1
CCCCCC(O)CC(=O)NC(CCO)C(=O)O,train,1
CCCCCC(O)CC(=O)NC1CCOC1=O,train,8
CCCCCC(O)CC(=O)OC1C(OC2C(COC(C)=O)OC(OCC(O)CCCCCCCCCCCC(O)CC(=O)O)C(O)C2O)OC(CO)C(O)C1OC(C)=O,train,18
CCCCCC(O)CC(O)CC(=O)O,train,20
CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CC(=O)O)CC(O)CCCCC,test,17
CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)O,val,3
CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)O,train,3
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,train,19
CCCCCC(O)CC(O)CC(=O)OC(CCCCC)CC(O)CC(=O)OCC(O)C(O)C(O)C(O)CO,train,21
CCCCCC(O)CCC(=O)NN=C1CC(=O)CC(C)(C)C1,train,10
CCCCCC(O)CCC1C(O)CC(O)C1CCCCCCC(=O)O,train,1
CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21,train,22
CCCCCC(O)CCCC(=O)O,train,3
CCCCCC(O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O,train,12
CCCCCC(OC)c1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O,val,3
CCCCCC1=C(C)CCC1=O,train,5
CCCCCC1=CC(=Cc2[nH]c(-c3ccc[nH]3)cc2OC)N=C1C,train,3
CCCCCC1C(=O)CCC1CC(=O)O,train,16
CCCCCC1C(=O)CCC1CC(=O)OC,train,5
CCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C,train,17
CCCCCC1C(O)CC(O)C1C=CC(O)CC=CCCCC(=O)O,train,1
CCCCCC1C(O)CC(O)C1C=CC(O)CCCCC(=O)O,test,2
CCCCCC1C2=C(CCC3=C(CC1CCCC)C(=O)OC3=O)C(=O)OC2=O,train,1
CCCCCC1CC(CC(C)C(=O)Nc2nncs2)C(=O)O1,train,9
CCCCCC1CCC(=O)O1,test,1
CCCCCC1CCCC(=O)O1,train,2
CCCCCC1OC1C(C)CC(=O)O,val,1
CCCCCC1OC1C=CC(=O)CCCCCCCC(=O)O,val,10
CCCCCC1OC1CC=CCC=CCC=CCCCC(=O)O,test,4
CCCCCC1OC1CC=CCCCCCCCC(=O)O,train,17
CCCCCC=C(C(=O)O)C(C)C(=O)O,train,4
CCCCCC=CC(=O)O,train,4
CCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,16
CCCCCC=CC(C)C(O)C(=O)NC(C)C(=O)O,train,1
CCCCCC=CC(C)C(O)C(=O)NC(CO)C(=O)O,train,1
CCCCCC=CC(C)C(O)C(=O)O,train,1
CCCCCC=CC(CCCCCCC=CC=CCC(=O)N1CCCCC1)OO,train,5
CCCCCC=CC(CCCCCCC=CC=CCC(=O)NCC(C)C)OO,train,5
CCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCC=CCCCCCCCCCC,val,1
CCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC,val,1
CCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCC=CC(O)CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CC(O)CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCC=CC=C1C=CC(=O)C1CC=CCCCC(=O)O,test,2
CCCCCC=CC=C1C=CC(=O)C1CCCCCCC(=O)O,train,1
CCCCCC=CC=CC(CC=CCC=CCCCC(=O)O)OO,train,1
CCCCCC=CC=CC(CCCCCCCC(=O)O)OO,train,22
CCCCCC=CC=CC(O)CC=CC=CC(O)CCCC(=O)O,train,1
CCCCCC=CC=CC(O)CC=CCC=CCCCC(=O)O,train,7
CCCCCC=CC=CC(O)CCCCCCCC(=O)O,val,28
CCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,2
CCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,1
CCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CC=CC(O)CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CC=CC=CC(=O)O,val,1
CCCCCC=CC=CCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC,train,2
CCCCCC=CC=CCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCC=CC=CCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCCCC,train,2
CCCCCC=CC=CCCCCCCCCC(=O)O,train,9
CCCCCC=CC=CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,27
CCCCCC=CC=CCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)C=CC(C)C(C)C)CCC32)C1,test,4
CCCCCC=CC=CCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)C=CC(CC)C(C)C)CCC32)C1,train,1
CCCCCC=CC=CCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,12
CCCCCC=CC=CCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,train,4
CCCCCC=CC=CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCC=CC=CCCCCC,train,6
CCCCCC=CC=CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCC=CCCCCCC,train,3
CCCCCC=CC=CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCC=CC=CCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCC=CCCC=CCCCCCCCCCCCC,train,1
CCCCCC=CC=CCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCCC,train,1
CCCCCC=CC=CCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCC=CCCCCCC,val,1
CCCCCC=CC=CCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCC=CCCCCCCCC,train,1
CCCCCC=CC=CCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCC,train,1
CCCCCC=CC=CCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC,train,2
CCCCCC=CC=CCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,1
CCCCCC=CCC(=CCCCCCCCC(=O)O)[N+](=O)[O-],train,1
CCCCCC=CCC(=O)C(N)C(=O)O,train,1
CCCCCC=CCC(=O)C=CC=CC=CC(O)CCCC(=O)O,train,1
CCCCCC=CCC(=O)C=CC=CCC=CCCCC(=O)O,train,10
CCCCCC=CCC(C=CC=CCC=CCCCC(=O)O)OO,train,2
CCCCCC=CCC(O)C(O)CC=CCC=CCCCC(=O)O,train,1
CCCCCC=CCC(O)C(O)CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCC=CCC(O)C(O)CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCCCCC=CCC(O)C(O)CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,test,1
CCCCCC=CCC(O)C(O)CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC(O)C(O)CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCC=CCC(O)C(O)CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC(O)C(O)CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC(O)C(O)CCCCCCCC(=O)O,train,14
CCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)NCCO,val,1
CCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)O,train,24
CCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)O,test,14
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,2
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,13
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,2
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,2
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC(O)C=CC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC(O)C=CC=CCCC(=O)O,test,7
CCCCCC=CCC(O)C=CC=CCCCCCCC(=O)O,train,1
CCCCCC=CCC(O)CC(=O)OC1C(Oc2ccc(CCN)cc2)OC(CO)C(O)C1OP(=O)(O)O,train,2
CCCCCC=CCC(O)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,val,1
CCCCCC=CCC(O)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCCCCC=CCC(O)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC(O)CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCCCCC=CCC1C(O)CC(O)C1C=CC(O)CCCC(=O)O,train,5
CCCCCC=CCC1C(O)CC(O)C1C=CC(O)CCCCCC(=O)O,train,2
CCCCCC=CCC1C(O)CC(O)C1C=CC1CCCC(=O)O1,train,1
CCCCCC=CCC1OC(C(O)C=CC(O)CCCCCC(=O)O)CC1O,train,1
CCCCCC=CCC1OC1C=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,7
CCCCCC=CCC1OC1C=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC1OC1C=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCCCCC=CCC1OC1C=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCC=CCC1OC1C=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCCCCC=CCC1OC1C=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,6
CCCCCC=CCC1OC1C=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,11
CCCCCC=CCC1OC1C=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,5
CCCCCC=CCC1OC1CC=CCC=CCCCC(=O)O,test,15
CCCCCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCCCCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,val,2
CCCCCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCCCCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,test,2
CCCCCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,4
CCCCCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCCCCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,2
CCCCCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC1OC1CC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC1OC1CCCCCCCC(=O)O,train,13
CCCCCC=CCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCC=CCCCCCC,val,3
CCCCCC=CCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC,test,3
CCCCCC=CCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCC=CCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCC,test,5
CCCCCC=CCC=CC(O)C(O)CCCCCC(=O)O,val,1
CCCCCC=CCC=CC(O)C(O)CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CC(O)C(O)CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCCCCC=CCC=CC(O)C(O)CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CC(O)C(O)CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCC=CCC=CC(O)C(O)CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CC(O)C(O)CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCC=CCC=CC(O)C(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCC=CCC=CC(O)C(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,1
CCCCCC=CCC=CC(O)C(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCCCCC=CCC=CC(O)C(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CC(O)C(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,2
CCCCCC=CCC=CC(O)C(O)CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CC(O)C(O)CCCCCCCC(=O)O,test,1
CCCCCC=CCC=CC(O)CCCCCCC(=O)O,train,21
CCCCCC=CCC=CC(O)CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCCCCC=CCC=CC(O)CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CC(O)CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCC=CCC=CC(O)CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCCCCC=CCC=CC(O)CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCCCCC=CCC=CC(O)CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,2
CCCCCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,5
CCCCCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,test,1
CCCCCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,5
CCCCCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,3
CCCCCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CC=CC(CC=CCCCC(=O)O)OO,test,1
CCCCCC=CCC=CC=CC(O)CC=CCCCC(=O)O,train,8
CCCCCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,1
CCCCCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,2
CCCCCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CC=CC(O)CC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CC=CC(O)CCCCCCC(=O)O,train,1
CCCCCC=CCC=CC=CC=CC(O)C(O)CCCC(=O)O,train,8
CCCCCC=CCC=CC=CC=CC(SCC(N)C(=O)NCC(=O)O)C(O)CCCC(=O)O,test,11
CCCCCC=CCC=CC=CC=CC(SCC(N)C(=O)O)C(O)CCCC(=O)O,train,2
CCCCCC=CCC=CC=CC=CC(SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(O)CCCC(=O)O,val,8
CCCCCC=CCC=CC=CC=CC(SCC(NC(C)=O)C(=O)O)C(O)CCCC(=O)O,train,1
CCCCCC=CCC=CC=CC=CC1OC1CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CC=CC=CC1OC1CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,1
CCCCCC=CCC=CC=CC=CC1OC1CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCCCCC=CCC=CC=CC=CC1OC1CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,1
CCCCCC=CCC=CC=CC=CC1OC1CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CC=CC=CCC(=O)CCCC(=O)O,train,12
CCCCCC=CCC=CCC(O)C(O)CC=CCCCC(=O)O,train,1
CCCCCC=CCC=CCC(O)C=CC=CCCCC(=O)O,train,7
CCCCCC=CCC=CCC1C(O)CC(O)C1C=CC(O)CCC(=O)O,train,3
CCCCCC=CCC=CCC1OC1CC=CCCCC(=O)O,train,2
CCCCCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,test,2
CCCCCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCCCCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCC1OC1CC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CCC=CC(O)C(O)CCCCCCC(=O)O,train,1
CCCCCC=CCC=CCC=CC(O)C(O)CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,test,1
CCCCCC=CCC=CCC=CC(O)CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,test,1
CCCCCC=CCC=CCC=CC=CC(CCCC(=O)O)OO,train,5
CCCCCC=CCC=CCC=CC=CC(O)CCCC(=O)O,test,14
CCCCCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,4
CCCCCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,4
CCCCCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCCCCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCC=CC=CC(O)CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CCC=CC=CC1CCCC(=O)O1,train,2
CCCCCC=CCC=CCC=CCC#CCCCC(=O)O,train,1
CCCCCC=CCC=CCC=CCC(O)C(O)CCCC(=O)O,train,2
CCCCCC=CCC=CCC=CCC1OC1CCCC(=O)O,test,2
CCCCCC=CCC=CCC=CCC1OC1CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CCC=CCC1OC1CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CCC=CCC1OC1CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,2
CCCCCC=CCC=CCC=CCC1OC1CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCCCCC=CCC=CCC=CCC1OC1CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CCC=CCC1OC1CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CCC=CCC1OC1CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,2
CCCCCC=CCC=CCC=CCC1OC1CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,2
CCCCCC=CCC=CCC=CCC1OC1CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,3
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,12
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,7
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,3
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,5
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,3
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,5
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,3
CCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)C(O)(CC(=O)[O-])C[N+](C)(C)C,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C(=O)O)C(C)O,train,3
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(C)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CC(C)C)C(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CC(N)=O)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CCC(N)=O)C(=O)O,test,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CCCCN)C(=O)O,val,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CCCN)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CCSC)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(CO)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,test,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(=O)O,train,4
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCC(=O)O,train,3
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCCC,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCCN,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCCCNCCCN,test,3
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCO,train,3
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCS(=O)(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCc1c[nH]c2ccccc12,val,3
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCc1ccc(O)c(O)c1,train,5
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCc1ccccc1,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCCc1ncc[nH]1,test,3
CCCCCC=CCC=CCC=CCC=CCCCC(=O)Nc1ccc(C(=O)O)cc1,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)Nc1ccc(O)cc1,train,4
CCCCCC=CCC=CCC=CCC=CCCCC(=O)O,train,24
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC,train,4
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,19
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,7
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)CO,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCC=CCC=CCC=CCCCCC,test,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC,train,4
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCC,train,8
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,val,60
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,88
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,val,78
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCC,train,4
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,101
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,31
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,36
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO,train,34
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,test,32
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,39
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,30
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)CO,train,23
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,test,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,13
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,110
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,44
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,81
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,16
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,12
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,10
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,39
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,17
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,43
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,39
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,95
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,66
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,68
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,156
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,85
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,87
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,val,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,38
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,50
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O,val,8
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,124
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,126
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,64
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,170
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,26
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,8
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,16
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,122
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,121
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,49
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,32
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,12
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,25
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,17
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,14
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)C=CC(C)C(C)C)CCC32)C1,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,test,4
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,10
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CCC2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC,train,3
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,20
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC,test,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,31
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC,val,11
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,40
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,21
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,test,6
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,val,14
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,10
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,4
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,30
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC,train,9
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,25
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,35
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCC=CCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,4
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,4
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,25
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,6
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,19
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,4
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,42
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,9
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,28
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,38
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,14
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,46
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,36
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,31
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC,train,16
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,train,20
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,test,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCCCC,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC,train,6
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC,train,9
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,40
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCCCC,test,12
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,train,65
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC,train,5
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC=CCCCCCCCCC=CCCCCCC,test,11
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)CO,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,10
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,56
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)O,val,1
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,7
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,116
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCC1CO1,train,6
CCCCCC=CCC=CCC=CCC=CCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCC(N)=O,train,4
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(C)C(=O)O,train,3
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CC(C)C)C(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,3
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CCCN)C(=O)O,train,3
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,val,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CCSC)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(CO)C(=O)O,test,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCC(=O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCCC(=O)O,train,3
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCCCC,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCCCN,train,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCCCNCCCN,test,3
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCC=CCC=CCC=CCC=CCCCCC,val,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCS(=O)(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,3
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O,val,6
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CCCCCCC)CC(=O)O,test,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,test,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,4
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,60
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,23
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,11
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,15
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,val,14
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,11
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,11
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,12
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,9
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,11
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,33
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O,train,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,89
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,test,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,122
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,48
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,58
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,99
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,5
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,val,3
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,test,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CCC2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCC=CCC=CCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,val,6
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,18
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,16
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,14
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC,train,8
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,4
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,8
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,18
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,4
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,126
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,54
CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,test,1
CCCCCC=CCC=CCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,1
CCCCCC=CCC=CCC=CCCCCC(=O)NC(C(=O)O)C(C)C,train,1
CCCCCC=CCC=CCC=CCCCCC(=O)NC(C(=O)O)C(C)O,val,2
CCCCCC=CCC=CCC=CCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCC(=O)NC(CC(C)C)C(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)NC(CC(N)=O)C(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)NC(CCC(N)=O)C(=O)O,val,2
CCCCCC=CCC=CCC=CCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCCC=CCC=CCC=CCCCCC(=O)NC(CCCN)C(=O)O,val,2
CCCCCC=CCC=CCC=CCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,val,2
CCCCCC=CCC=CCC=CCCCCC(=O)NC(CCSC)C(=O)O,val,1
CCCCCC=CCC=CCC=CCCCCC(=O)NC(CO)C(=O)O,test,2
CCCCCC=CCC=CCC=CCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,val,2
CCCCCC=CCC=CCC=CCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,val,1
CCCCCC=CCC=CCC=CCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,val,2
CCCCCC=CCC=CCC=CCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,3
CCCCCC=CCC=CCC=CCCCCC(=O)NCC(=O)O,val,3
CCCCCC=CCC=CCC=CCCCCC(=O)NCCCC(=O)O,train,3
CCCCCC=CCC=CCC=CCCCCC(=O)NCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCC(=O)NCCCCN,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)NCCCCNCCCN,train,3
CCCCCC=CCC=CCC=CCCCCC(=O)NCCS(=O)(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)NCCc1c[nH]c2ccccc12,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCCC=CCC=CCC=CCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCC=CCC=CCC=CCCCCC(=O)Nc1ccc(C(=O)O)cc1,test,2
CCCCCC=CCC=CCC=CCCCCC(=O)O,val,15
CCCCCC=CCC=CCC=CCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCC(=O)OC(CCC)CC(=O)O,test,1
CCCCCC=CCC=CCC=CCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,val,1
CCCCCC=CCC=CCC=CCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCC(=O)OC(CO)COP(=O)(O)OCCN,val,1
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCC=CCCCCCCCCC,train,3
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,11
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)(O)OCC(O)CO,train,6
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)(O)OCCN,val,4
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,5
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,7
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,test,2
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,7
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,6
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,7
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,test,6
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,15
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,9
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,9
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,65
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCC=CCC=CCC=CCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,test,1
CCCCCC=CCC=CCC=CCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCC=CCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCC=CCC=CCC=CCCCCC,val,10
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,val,8
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,6
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCCC)OC(=O)CCCCC=CCC=CCC=CCCCCC,train,6
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,16
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,val,2
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,train,12
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,10
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCC=CCC=CCC=CCCCCC,val,11
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,test,14
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,4
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,4
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCC,train,4
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,5
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCC=CCC=CCC=CCCCCC,train,10
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCCC,test,2
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC,val,4
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC,train,10
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC,test,5
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC=CCC=CCC=CCCCCC,train,9
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCCC,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,5
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(O)COP(=O)(O)OCCN,val,5
CCCCCC=CCC=CCC=CCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,val,2
CCCCCC=CCC=CCC=CCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCC=CCCC(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(C(=O)O)C(C)C,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(C(=O)O)C(C)O,val,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(C)C(=O)O,train,3
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,3
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(CCCN)C(=O)O,train,3
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(CCSC)C(=O)O,test,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(CO)C(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)NCC(=O)O,val,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCCC(=O)O,train,3
CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCCCC,test,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCCCN,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCCCNCCCN,train,3
CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCS(=O)(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,3
CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)NCCc1ncc[nH]1,test,3
CCCCCC=CCC=CCC=CCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)O,test,10
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,val,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(CCCCC)CC(=O)O,val,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,val,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC,train,4
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCC,train,4
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,train,12
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,4
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,48
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,train,4
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,train,4
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(N)C(=O)O,test,4
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(O)CO,train,56
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,test,142
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,8
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,37
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,15
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN,train,7
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,62
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,val,10
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,71
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,8
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,12
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O,train,6
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,40
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,32
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,64
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,9
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,13
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CCC2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC,train,6
CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC,val,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,16
CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,test,4
CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,4
CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,8
CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,6
CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,val,6
CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,8
CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,4
CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCCCC,train,2
CCCCCC=CCC=CCC=CCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,val,29
CCCCCC=CCC=CCC=CCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCC=CCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC,test,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)O,train,15
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,test,13
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,21
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,2
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,7
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,7
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,8
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,5
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,2
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,16
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCC=CCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,val,2
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,14
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,test,9
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,3
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,val,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC=CCC=CCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,test,1
CCCCCC=CCC=CCC=CCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,test,1
CCCCCC=CCC=CCC=CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCC=CCC=CCC=CCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCC=CCCCC(=O)O,test,11
CCCCCC=CCC=CCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,test,1
CCCCCC=CCC=CCCCCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,58
CCCCCC=CCC=CCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC,val,4
CCCCCC=CCC=CCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,1
CCCCCC=CCC=CCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,test,1
CCCCCC=CCC=CCCCCCCCC(=O)NC(CC(C)C)C(=O)O,val,3
CCCCCC=CCC=CCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)NC(CCCN)C(=O)O,train,3
CCCCCC=CCC=CCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,3
CCCCCC=CCC=CCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)NC(CCSC)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)NC(CO)C(=O)O,val,2
CCCCCC=CCC=CCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,val,2
CCCCCC=CCC=CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,val,2
CCCCCC=CCC=CCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)NC(Cc1ccc(C)cc1)c1ccccc1,val,1
CCCCCC=CCC=CCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,test,1
CCCCCC=CCC=CCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,test,1
CCCCCC=CCC=CCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,3
CCCCCC=CCC=CCCCCCCCC(=O)NCC(=O)O,train,4
CCCCCC=CCC=CCCCCCCCC(=O)NCCCC(=O)O,train,3
CCCCCC=CCC=CCCCCCCCC(=O)NCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)NCCCCN,train,2
CCCCCC=CCC=CCCCCCCCC(=O)NCCCCNCCCN,train,2
CCCCCC=CCC=CCCCCCCCC(=O)NCCCNCCCCNCCCN,train,2
CCCCCC=CCC=CCCCCCCCC(=O)NCCO,train,9
CCCCCC=CCC=CCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCC=CCC=CCCCCC,test,3
CCCCCC=CCC=CCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC,train,5
CCCCCC=CCC=CCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC,test,3
CCCCCC=CCC=CCCCCCCCC(=O)NCCS(=O)(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,2
CCCCCC=CCC=CCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCCC=CCC=CCCCCCCCC(=O)NCCc1ncc[nH]1,train,1
CCCCCC=CCC=CCCCCCCCC(=O)NCc1cccc(OC)c1,train,59
CCCCCC=CCC=CCCCCCCCC(=O)NCc1ccccc1,val,32
CCCCCC=CCC=CCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,2
CCCCCC=CCC=CCCCCCCCC(=O)O,train,500
CCCCCC=CCC=CCCCCCCCC(=O)OC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(C)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(C=CCC=CCCCCC)CCCCCCC(=O)O,train,6
CCCCCC=CCC=CCCCCCCCC(=O)OC(C=CCCCCCC)CCCCCCC(=O)O,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(C=CCCCCCCCC)CCCCCCC(=O)O,test,10
CCCCCC=CCC=CCCCCCCCC(=O)OC(C=CCCCCCCCC)CCCCCCCCC(=O)O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,23
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCC)CC(=O)O,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCC)CCCCCCC(=O)O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)O,val,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,val,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCCCCCC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCC)CCCCCCCC(=O)O,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)CCCCCCCC(=O)O,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)CCCCCCCC(=O)O,test,5
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,test,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCCC)CCCCCCCC(=O)O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)CO,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCC,val,67
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCC,val,19
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,test,168
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCCC,train,10
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC,train,6
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,19
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC,train,8
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,11
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,val,6
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCC,train,25
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC,test,17
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC=CCCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,test,78
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC,train,13
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,33
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCC,train,8
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCC,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC,test,4
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCC=CCC=CCCCCCC,val,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCC=CCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCC=CCCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC,train,11
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCC,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,11
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN,test,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCNC1OC(CO)C(O)C(O)C1O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,val,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,4
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)(O)OCC(O)CO,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)(O)OCCN,test,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,4
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCC(O)C=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,test,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)O,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,10
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(N)C(=O)O,test,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)CO,train,49
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,54
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,111
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCC(O)CO,val,4
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN,train,12
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,23
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCC(O)C(O)C=CCC=CCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCC(O)C=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCC(O)C=CCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCC(O)C=CCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCC(O)CCCCCCCC,test,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC(O)C(O)CCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC(O)CCCC=CCCCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC(O)CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC(O)CCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCCC,train,30
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,55
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCCCCC,val,11
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCC=CCC=CCCCCCCC,train,7
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,27
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,18
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,train,16
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,train,20
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,train,14
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,train,37
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,10
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,11
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,5
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,15
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O,train,6
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,77
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC,train,19
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,val,29
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,test,46
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,166
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN(C)C,train,8
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,49
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,6
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,9
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC,train,9
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,94
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,9
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,18
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,test,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,val,8
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,12
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,test,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,4
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCC(O)C=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN,train,7
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,44
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,test,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,7
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,23
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,68
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCC(O)CCC(O)C=CCC(O)CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCC(O)C=CC(O)CCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC(O)C=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC(O)C=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC(O)CCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,train,15
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,9
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,12
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,17
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O,val,11
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC,train,6
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,70
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,26
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,38
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,test,104
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,199
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C,train,7
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,100
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCC(O)C=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,19
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC,test,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,8
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,23
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,61
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O,val,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,83
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,12
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,42
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,34
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,105
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C,val,10
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,48
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC(O)C=CCCCCCCCO,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,53
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,21
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,7
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,13
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,6
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,9
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,7
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,9
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,18
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,42
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,36
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,9
CCCCCC=CCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCC=CCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCC=CCCCCCCCC,test,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCC,test,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC,test,5
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCC)COP(=O)(O)OCCN,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)CO,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,33
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,43
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,test,5
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,test,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,test,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,27
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,23
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCC=CCC=CCC=CCCCCCCC)COP(=O)(O)OCCN,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,8
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,10
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCC=CCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,5
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC,val,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,8
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,39
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCC=CCCCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,12
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,15
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,14
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)C=CC(C)C(C)C)CCC32)C1,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)C=CC(CC)C(C)C)CCC32)C1,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,6
CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,73
CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC32)C1,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC,val,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC,train,39
CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCC=CCC=CCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCC(O)CCC(O)C=CCC(O)CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCC(O)CCCCO)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC(O)C(O)C=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC(O)C=CC(O)CCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,15
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,test,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,19
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,24
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)CCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,test,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,5
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,test,3
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,11
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,14
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,47
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,14
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,53
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,val,70
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,26
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,64
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,val,31
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,69
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,117
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,140
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCC,train,6
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,val,5
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCC=CCCCCCCCCCC,val,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,9
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC(O)C=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,test,8
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,16
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC,train,6
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,23
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,7
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCC=CCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,17
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCC,val,7
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,31
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,28
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,test,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,22
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,train,24
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,val,28
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,41
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC=CCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,val,16
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCC,train,5
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,11
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCCC,val,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,5
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCC,val,4
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,val,38
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCC,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,val,36
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,27
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,13
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,15
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,64
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,33
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,44
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,41
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,32
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,78
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,73
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,19
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,116
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,64
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,13
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,21
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,5
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,55
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,16
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,42
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,12
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,val,5
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,test,3
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,7
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,18
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,5
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,4
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,6
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC,test,24
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC,train,14
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,6
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,6
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCC=CCCCCC,train,6
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC,train,20
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCC=CCC=CCCCCCC,test,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCC=CCCCCC,train,52
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,66
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,14
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CC=CC(O)CC=CCCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC,train,94
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,9
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,val,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC,train,7
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCC,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC,train,11
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CC=CC(O)CC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCC1OC1CC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,val,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC(O)C=CCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC,train,56
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCCC,train,4
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCCCCCC,train,5
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCC,train,10
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC,train,5
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC,test,6
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)CO,train,25
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCC=CCCCCC,train,46
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O,test,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,val,4
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)O,train,5
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,20
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,11
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,24
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCC=CCC=CCCCCC,train,5
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,125
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCCC,test,4
CCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,84
CCCCCC=CCC=CCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)C=CC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(C)C(C)C)CCC43)C2)C(O)C(O)C1O,train,3
CCCCCC=CCC=CCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O,train,6
CCCCCC=CCC=CCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)C(O)C(O)C1O,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,train,2
CCCCCC=CCC=CCCCCCCCC(=O)OCCC=CCC=CCC=CCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCCCCCC=CCCCCCCCC(=O)NC(CO)C(O)C=CCCC=CCCC=CCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCCCCCC=CCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OCCCCCC=CCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCCCCCCCCC=CCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,val,1
CCCCCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCC,val,2
CCCCCC=CCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,1
CCCCCC=CCC=CCCCCCCCCC(=O)NC(C(=O)O)C(C)O,test,2
CCCCCC=CCC=CCCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,val,2
CCCCCC=CCC=CCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,test,2
CCCCCC=CCC=CCCCCCCCCC(=O)NC(CCCCN)C(=O)O,test,2
CCCCCC=CCC=CCCCCCCCCC(=O)NC(CCCN)C(=O)O,train,3
CCCCCC=CCC=CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
CCCCCC=CCC=CCCCCCCCCC(=O)NC(CCSC)C(=O)O,test,2
CCCCCC=CCC=CCCCCCCCCC(=O)NC(CO)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,val,1
CCCCCC=CCC=CCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,test,1
CCCCCC=CCC=CCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCCC(=O)NCC(=O)O,train,2
CCCCCC=CCC=CCCCCCCCCC(=O)NCCCC(=O)O,val,3
CCCCCC=CCC=CCCCCCCCCC(=O)NCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCC(=O)NCCCCN,test,3
CCCCCC=CCC=CCCCCCCCCC(=O)NCCCCNCCCN,train,3
CCCCCC=CCC=CCCCCCCCCC(=O)NCCS(=O)(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,3
CCCCCC=CCC=CCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,2
CCCCCC=CCC=CCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCC=CCC=CCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,3
CCCCCC=CCC=CCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,val,1
CCCCCC=CCC=CCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,test,1
CCCCCC=CCC=CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCC=CCC=CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCC=CCC=CCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,test,1
CCCCCC=CCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCC=CCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCC=CCCC=CCCCCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC,test,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,test,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,val,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(CCCN)C(=O)O,val,2
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(CCSC)C(=O)O,val,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(CO)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,test,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)NCC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NCCCC(=O)O,test,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NCCCCC,test,2
CCCCCC=CCC=CCCCCCCCCCC(=O)NCCCCN,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)NCCCCNCCCN,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)NCCS(=O)(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCC=CCC=CCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,test,2
CCCCCC=CCC=CCCCCCCCCCC(=O)O,test,22
CCCCCC=CCC=CCCCCCCCCCC(=O)OC,val,2
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(C=CCCCCCCCC)CCCCCCC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,13
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,val,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,val,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCC=CCCCCC,train,15
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,15
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CO)COCCCCCCCCC=CCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,4
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC,val,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,val,7
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,11
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,22
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,10
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,4
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,9
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)O,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,45
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,63
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,16
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,45
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,5
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,5
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,31
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,29
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,4
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,6
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,test,8
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCC(O)CO,val,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,4
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,test,2
CCCCCC=CCC=CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,22
CCCCCC=CCC=CCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCC=CCC=CCCCCC,test,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,3
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,test,4
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,28
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,20
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,8
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,val,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CC=CC(O)CC=CCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,train,32
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(O)CO,train,2
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,24
CCCCCC=CCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,54
CCCCCC=CCC=CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,3
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(C)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(CCCN)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,test,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,test,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(CO)C(=O)O,val,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC,train,4
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,val,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NCC(=O)O,test,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NCCCC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NCCCCN,train,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NCCCCNCCCN,train,3
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,3
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCC=CCC=CCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)O,train,18
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(CCCC=CCC=CCCCCCCC)CCCCCCCC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,train,10
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,val,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,55
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,test,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCC(O)C=CCC=CCCCCC,val,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)O,train,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,67
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,103
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O,train,6
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,24
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,25
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCC=CCCCCC)COP(=O)(O)OCCN,train,3
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,test,4
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,15
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,4
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,10
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCC=CCCCCC,val,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,val,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCC=CCC=CCCCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,9
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCCCCC=CCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCC=CCC=CCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,1
CCCCCC=CCC=CCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCCCCCCOCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCCCCCOCC(O)COP(=O)(O)OCCN,train,6
CCCCCC=CCC=CCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCCOCC(COC(=O)CCCCCCCC=CCC=CCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCCOCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCCOCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCCCOCC(O)COP(=O)(O)OCCN,train,5
CCCCCC=CCC=CCCCCCCCCO,train,7
CCCCCC=CCC=CCCCCCCCCOC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,7
CCCCCC=CCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCC=CCCCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,4
CCCCCC=CCC=CCCCCCCCCOCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,2
CCCCCC=CCC=CCCCCCCCCOCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,4
CCCCCC=CCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC,test,3
CCCCCC=CCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,6
CCCCCC=CCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCC,test,3
CCCCCC=CCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,test,1
CCCCCC=CCC=CCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC,val,1
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC,val,5
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCC,train,26
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC,test,10
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCC,test,3
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,28
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCCC,train,5
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,13
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCCC,train,4
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCC=CCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,9
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,4
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC,train,3
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCC,test,2
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC=CCCCCC,train,1
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC,train,2
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCCCCC=CCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,test,5
CCCCCC=CCC=CCCCCCCCCOCC(O)COP(=O)(O)OCC(O)CO,train,4
CCCCCC=CCC=CCCCCCCCCOCC(O)COP(=O)(O)OCCN,train,32
CCCCCC=CCC=CCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCC=CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,val,2
CCCCCC=CCCC(CC(=O)O)OC(=O)CC(CCCCCCC)OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O,train,1
CCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC,train,5
CCCCCC=CCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCC=CCC=CCCCCCC,train,1
CCCCCC=CCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC,train,1
CCCCCC=CCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCC=CCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCC=CCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCCCC(C(=O)O)C(O)CC(=O)O,train,4
CCCCCC=CCCCCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,10
CCCCCC=CCCCCCC=CC=CCC(=O)NCC(C)C,train,9
CCCCCC=CCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCC=CCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCC=CCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCC=CCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,1
CCCCCC=CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCC=CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC,train,3
CCCCCC=CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC,val,2
CCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC,val,1
CCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCC=CCCCCCCCC(=O)NCCO,train,1
CCCCCC=CCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC,test,2
CCCCCC=CCCCCCCCC(=O)O,val,10
CCCCCC=CCCCCCCCC(=O)OC(C=CCCCCCCCC)CCCCCCC(=O)O,val,1
CCCCCC=CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,1
CCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCCCCCCCC,train,2
CCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COC(=O)CCCCCCCCCCCCCC,train,1
CCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCC,train,1
CCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCC,train,2
CCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,val,8
CCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,4
CCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,8
CCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,test,1
CCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCC,val,1
CCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCC,train,1
CCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,test,15
CCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,8
CCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCC,train,2
CCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,3
CCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,4
CCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,1
CCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,6
CCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC,val,5
CCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC,train,2
CCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCC=CCCCCCCCC(=O)OCC(O)CO,train,1
CCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,1
CCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCC=CCCCCCCCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,15
CCCCCC=CCCCCCCCCCCCCC(=O)O,train,3
CCCCCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC,train,2
CCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCC,train,1
CCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC,test,1
CCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCCCC,train,1
CCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCC=CCCCCCCCCOCC(O)COP(=O)(O)OCC(O)CO,train,1
CCCCCC=CCCCO,train,1
CCCCCC=CCc1c(C)c(O)c2ccccc2[n+]1[O-],train,1
CCCCCC=c1[nH]c(=Cc2ccc(O)cc2)c(=O)o1,train,1
CCCCCCC(=O)C=CCCCCC=CCC(O)C(O)C(N)(CO)C(=O)O,train,9
CCCCCCC(=O)CC(=O)NC1CCOC1=O,train,1
CCCCCCC(=O)CCCCCCC=CCC(O)C(O)C(N)(CO)C(=O)O,val,25
CCCCCCC(=O)NC(C(=O)O)C(C)C,train,3
CCCCCCC(=O)NC(C(=O)O)C(C)O,val,3
CCCCCCC(=O)NC(C)C(=O)O,train,3
CCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,3
CCCCCCC(=O)NC(CC(C)C)C(=O)O,train,4
CCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,3
CCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,4
CCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,3
CCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCCCC(=O)NC(CCCN)C(=O)O,train,2
CCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,3
CCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
CCCCCCC(=O)NC(CCO)C(=O)O,train,1
CCCCCCC(=O)NC(CCSC)C(=O)O,test,3
CCCCCCC(=O)NC(CNC(Cc1ccccc1)C(=O)OC)C(=O)C(=O)O,train,3
CCCCCCC(=O)NC(CO)C(=O)O,train,2
CCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,3
CCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,3
CCCCCCC(=O)NC(Cc1ccc(OC)cc1)C(=O)O,test,1
CCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,val,3
CCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,3
CCCCCCC(=O)NC1CCOC1=O,train,1
CCCCCCC(=O)NCC(=O)O,train,2
CCCCCCC(=O)NCC(O)c1ccc(O)c(O)c1,train,4
CCCCCCC(=O)NCCC(=O)O,test,1
CCCCCCC(=O)NCCC(C)C,train,2
CCCCCCC(=O)NCCCC(=O)O,train,8
CCCCCCC(=O)NCCCCC,test,2
CCCCCCC(=O)NCCCCCN,train,2
CCCCCCC(=O)NCCCCN,train,3
CCCCCCC(=O)NCCCCN=C(N)N,train,1
CCCCCCC(=O)NCCCCNCCCN,test,3
CCCCCCC(=O)NCCS(=O)(=O)O,train,3
CCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12,train,3
CCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,6
CCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,2
CCCCCCC(=O)NCCc1ccc(O)cc1,train,2
CCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCC(=O)O,train,2
CCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1,train,1
CCCCCCC(C(=O)O)C(O)CC(=O)O,test,6
CCCCCCC(C)(C)c1ccc(C2CCCC(O)C2)c(O)c1,val,17
CCCCCCC(C)C1CC(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(Cc2ccccc2)C(=O)O1,train,1
CCCCCCC(C)C1OC(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(C(C)C)NC(=O)CNC(=O)C1C,train,2
CCCCCCC(C)CC(C)=CC(C=C(C)C=CC(O)C(C)(C)c1cc(=O)c(C2OC(CO)CC(O)C2O)c(O)o1)CO,train,10
CCCCCCC(C)CC(C)C1CC(=O)NCC(=O)NC(C(C)C)C(=O)NC(CC(C)C)C(=O)NC(CC)C(=O)NC(Cc2ccccc2)C(=O)O1,test,1
CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1,train,3
CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl,test,6
CCCCCCC(CCC)c1ccc(S(=O)(=O)O)cc1,train,4
CCCCCCC(CCCC)c1ccc(S(=O)(=O)O)cc1,train,1
CCCCCCC(Cl)CCCCC=CCCC(=O)N(C)C(CO)COC,train,1
CCCCCCC(Cl)CCCCC=CCCC(=O)N(C)C(COC)COC(C)=O,train,1
CCCCCCC(N)C(=O)O,train,10
CCCCCCC(O)C(=O)O,train,11
CCCCCCC(O)C(N)C(=O)O,val,4
CCCCCCC(O)C1C2=C(CC(C(O)C3CC=CC(=O)O3)CC3=C(C(=O)OC3=O)C1O)C(O)OC2=O,train,12
CCCCCCC(O)C1CC(O)C2=C(O1)C(O)CCC2=O,train,1
CCCCCCC(O)C1CCC2=C(O1)C(O)CCC2=O,test,23
CCCCCCC(O)CC(=O)O,train,2
CCCCCCC(O)CC=CCCCCCCCC(=O)O,train,18
CCCCCCC(O)CC=CCCCCCCCC(=O)OCCO,train,1
CCCCCCC(O)CCCCCCC=CC(O)C(O)C(O)C(NC(C)=O)C(=O)O,train,6
CCCCCCC(O)CCCCCCC=CC(O)C(OC(C)=O)C(O)C(N)C(=O)O,val,34
CCCCCCC(O)CCCCCCCCCCC(=O)O,train,5
CCCCCCC(O)CCCCCCCCCCC(=O)OC,test,3
CCCCCCC1=C(C)C(=O)N(C(C(=O)O)C(C)O)C1=O,train,7
CCCCCCC1=NC(=Cc2ccccc2)C(=O)O1,train,1
CCCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)C(C)C,train,1
CCCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)CC(C)C,train,19
CCCCCCC1C(=O)OC(C)C(NC(=O)c2cccc(NC=O)c2O)C(=O)OC(C)C1OC(=O)CCC,train,1
CCCCCCC1CC1CCCCCCCCCC(=O)O,train,2
CCCCCCC1CCC(=O)O1,train,2
CCCCCCC1CCCC(=O)O1,train,2
CCCCCCC1OC23OC1CCC2C(O)CCC3O,val,5
CCCCCCC1OC23OC1CCC2CCC(O)C3O,test,8
CCCCCCC=C1CC(=O)C=C(OC)C12C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c12,train,1
CCCCCCC=C1CC(=O)C=C(OC)C12C(=O)Oc1cc(O)c(C(=O)O)c(CCCCCCCCC)c12,train,1
CCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCC,test,1
CCCCCCC=CC(O)CCCCCCC(=O)O,train,2
CCCCCCC=CC(O)CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCC=CC(O)CCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCC=CC=CC=CC=CC=CC=CCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCCC=CC=CC=CC=CC=CC=CCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCCC=CC=CC=CC=CC=CCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCC=CC=CCCCCCCCC,val,1
CCCCCCC=CC=CC=CC=CC=CCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCCC=CC=CC=CC=CCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCCC=CC=CCC(=O)NCC(C)C,train,23
CCCCCCC=CC=CCC(=O)NCCc1ccc(O)cc1,train,19
CCCCCCC=CC=CCCCCCCCC(=O)O,train,4
CCCCCCC=CCC(=O)CCc1ccc(O)c(OC)c1,train,16
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCCN,train,5
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCCCCCCCCC)COP(=O)(O)OCCN,val,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCCCCCCCCCC)COP(=O)(O)OCC(O)CO,val,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,val,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,2
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,6
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCC=CCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC=CCC=CCC=CCC=CCCCCCC,test,3
CCCCCCC=CCC=CCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCC,val,1
CCCCCCC=CCC=CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC,test,2
CCCCCCC=CCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCC,train,2
CCCCCCC=CCC=CCCCCCCCC(=O)NCCO,train,2
CCCCCCC=CCC=CCCCCCCCC(=O)O,train,7
CCCCCCC=CCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCC=CCCCCCCC,train,1
CCCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCC(O)C=CCCCCCCCCCO,train,1
CCCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC(O)C=CCCCCCCCO,train,1
CCCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCC(O)C=CCCCCCCCCCO,train,1
CCCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCCC=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCCCCCC=CCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,test,6
CCCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCCC,train,1
CCCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCCC,train,1
CCCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC,test,1
CCCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCCC,test,1
CCCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCC=CCCCCCC,train,1
CCCCCCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCC,train,1
CCCCCCC=CCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC=CCCCCCC,train,1
CCCCCCC=CCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCCCCCC=CCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCCCCC,train,2
CCCCCCC=CCC=CCCCCCCCCCC(=O)O,train,2
CCCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCCCCCC=CCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,1
CCCCCCC=CCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCC=CCC=CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,val,3
CCCCCCC=CCC=CCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCC=CCCCCCCCCC,train,1
CCCCCCC=CCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCC=CCCCCCCCCC,train,1
CCCCCCC=CCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC,test,1
CCCCCCC=CCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCC=CCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCCC=CCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC,test,1
CCCCCCC=CCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC,train,2
CCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCC=CCCC=CCCCC(O)C(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCC=CCCCCCCC,val,1
CCCCCCC=CCCC=CCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCCC=CCCC=c1[nH]c(=Cc2ccc(O)cc2)c(=O)o1,test,1
CCCCCCC=CCCCC(=O)O,train,1
CCCCCCC=CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,val,5
CCCCCCC=CCCCCCC(=O)NC(CCO)C(=O)O,train,1
CCCCCCC=CCCCCCC(O)CC(=O)NC(Cc1ccccc1)C(=O)O,train,1
CCCCCCC=CCCCCCCC(O)C(=O)N(CC(O)CCCCCCCCCCCCCC)CS(=O)(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,1
CCCCCCC=CCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCCCC=CCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCCC=CCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,2
CCCCCCC=CCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,test,2
CCCCCCC=CCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCCC=CCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,3
CCCCCCC=CCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,2
CCCCCCC=CCCCCCCCC(=O)NC(CCCN)C(=O)O,train,3
CCCCCCC=CCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,2
CCCCCCC=CCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
CCCCCCC=CCCCCCCCC(=O)NC(CCSC)C(=O)O,train,2
CCCCCCC=CCCCCCCCC(=O)NC(CO)C(=O)O,test,2
CCCCCCC=CCCCCCCCC(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCCCCCCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCCC,val,1
CCCCCCC=CCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCC,train,5
CCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC,train,16
CCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCCC=CCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCCC=CCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,test,5
CCCCCCC=CCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,3
CCCCCCC=CCCCCCCCC(=O)NC1CCOC1=O,train,1
CCCCCCC=CCCCCCCCC(=O)NCC(=O)O,train,2
CCCCCCC=CCCCCCCCC(=O)NCCCC(=O)O,train,3
CCCCCCC=CCCCCCCCC(=O)NCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)NCCCCN,train,2
CCCCCCC=CCCCCCCCC(=O)NCCCCNCCCN,train,3
CCCCCCC=CCCCCCCCC(=O)NCCCNCCCCNCCCN,val,1
CCCCCCC=CCCCCCCCC(=O)NCCO,train,6
CCCCCCC=CCCCCCCCC(=O)NCCS(=O)(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,3
CCCCCCC=CCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,val,1
CCCCCCC=CCCCCCCCC(=O)NCCc1ncc[nH]1,val,3
CCCCCCC=CCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,1
CCCCCCC=CCCCCCCCC(=O)O,train,46
CCCCCCC=CCCCCCCCC(=O)OC,train,5
CCCCCCC=CCCCCCCCC(=O)OC(C=CCCCCCCCC)CCCCCCC(=O)O,test,4
CCCCCCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,12
CCCCCCC=CCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CCCCCC)CCCCCCC(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,val,1
CCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,test,1
CCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCCC(=O)NCC(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCC)C(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCC,train,30
CCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC,train,6
CCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,52
CCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCC=CCCCCCCCC,train,5
CCCCCCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCC=CCCCCCCCCC,train,3
CCCCCCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCC,train,4
CCCCCCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCCCCCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCCCCCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN,train,32
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)C=CC=CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCC,train,3
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,val,4
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COC(=O)CCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COC(=O)CCCCCCCCCCCCC,train,3
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,15
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCC,train,4
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCC,val,2
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCC,test,16
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCC,train,55
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCC,val,37
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,143
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC,train,4
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],test,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,4
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC,val,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,3
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN,train,16
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,91
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,20
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,18
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,41
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC(O)C=CCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC(O)C=CCCCCCCO,val,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC,train,10
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC,train,4
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,2
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,10
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,test,3
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,7
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O,train,5
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,38
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,7
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,33
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,88
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,47
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,110
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,val,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,8
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC(O)C=CCC=CCCCCO,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,42
CCCCCCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCCCCCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC,train,3
CCCCCCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCC=CC=CC=CC=CC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCC=CC=CC=CC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CC=CC=CC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCC=CCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,5
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O,test,2
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,23
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,1
CCCCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,36
CCCCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,test,1
CCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCC,val,15
CCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCC,train,3
CCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,16
CCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCC=CCC=CCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC(O)C=CC(O)CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC(O)C=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC(O)C=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC(O)CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,3
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,5
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)C(O)CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,2
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,70
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCC=CCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,19
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,65
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,27
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,62
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,10
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,test,4
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,3
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,val,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,test,3
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC=CCC=CCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCC,train,6
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,6
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,3
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,val,26
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,19
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,22
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,4
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC,val,2
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,4
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,val,10
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,val,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,4
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,65
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,29
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,40
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,88
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,30
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,val,2
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,test,55
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC=CCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,83
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,80
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,11
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,val,4
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C(=O)[O-])OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCC,train,4
CCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,test,6
CCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCC,train,7
CCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCC,val,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCC,train,4
CCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCCCCCC=CCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,test,1
CCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,3
CCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,3
CCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,7
CCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,7
CCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCC,test,4
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCC,train,8
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,train,5
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC,train,8
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCCCCCC,train,4
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC,train,70
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCC=CCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC,train,22
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCCCCCC,train,41
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCCCCCCC,train,8
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCCCCCCCC,test,16
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC,train,5
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC,train,8
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC)OC(=O)CCCCCCCC=CCCCCCC,train,3
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CC=CC(O)CCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC1OC1CCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCC1OC1CC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC,train,51
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCC,train,25
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,18
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCCC,train,6
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC,train,6
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC,train,6
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CC=CC(O)CC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC1OC1CC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC1OC1CCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CC=CC(O)CC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCC1OC1CC,val,1
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC(O)CCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC,train,27
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC,train,33
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,train,8
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCCC,train,2
CCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC,train,4
CCCCCCC=CCCCCCCCC(=O)OCC(O)CO,train,9
CCCCCCC=CCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,7
CCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)O,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,8
CCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,11
CCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,140
CCCCCCC=CCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,train,3
CCCCCCC=CCCCCCCCC(=O)OCCCCCC=CCC=CCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCCC=CCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCCCC=CCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCCCC=CCCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCCC=CCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCCC=CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,val,2
CCCCCCC=CCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,3
CCCCCCC=CCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCCC=CCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,3
CCCCCCC=CCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,2
CCCCCCC=CCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCCCC=CCCCCCCCCC(=O)NC(CCCN)C(=O)O,val,3
CCCCCCC=CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,val,2
CCCCCCC=CCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
CCCCCCC=CCCCCCCCCC(=O)NC(CCSC)C(=O)O,val,2
CCCCCCC=CCCCCCCCCC(=O)NC(CO)C(=O)O,train,2
CCCCCCC=CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCCC=CCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,val,2
CCCCCCC=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,1
CCCCCCC=CCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,2
CCCCCCC=CCCCCCCCCC(=O)NCC(=O)O,test,2
CCCCCCC=CCCCCCCCCC(=O)NCCCC(=O)O,train,3
CCCCCCC=CCCCCCCCCC(=O)NCCCCC,train,2
CCCCCCC=CCCCCCCCCC(=O)NCCCCN,train,2
CCCCCCC=CCCCCCCCCC(=O)NCCCCNCCCN,train,3
CCCCCCC=CCCCCCCCCC(=O)NCCS(=O)(=O)O,train,1
CCCCCCC=CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,1
CCCCCCC=CCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCCCC=CCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCC=CCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,1
CCCCCCC=CCCCCCCCCC(=O)O,val,1
CCCCCCC=CCCCCCCCCC(=O)OC,train,1
CCCCCCC=CCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCCCC=CCCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCCCC=CCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCCC=CCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCCC=CCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCC=CCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCCC=CCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCCCCCC=CCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCCC=CCCCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,train,1
CCCCCCC=CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O,train,1
CCCCCCC=CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
CCCCCCC=CCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCC=CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCCC=CCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,14
CCCCCCC=CCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCCC=CCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCC=CCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC,test,3
CCCCCCC=CCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCCC=CCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,test,1
CCCCCCC=CCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,val,4
CCCCCCC=CCCCCCCCCCC(=O)NC1CCOC1=O,train,1
CCCCCCC=CCCCCCCCCCC(=O)O,train,6
CCCCCCC=CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,35
CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,test,1
CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,24
CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,44
CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,test,2
CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,161
CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,test,1
CCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,68
CCCCCCC=CCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,7
CCCCCCC=CCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCCC=CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,9
CCCCCCC=CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,train,5
CCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,val,1
CCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,94
CCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC,test,1
CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC,test,19
CCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC,test,18
CCCCCCC=CCCCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,1
CCCCCCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCC=CCCCCCCCC,train,2
CCCCCCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCC=CCCCCCC,train,3
CCCCCCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,38
CCCCCCC=CCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,8
CCCCCCC=CCCCCCCCCCc1cccc(O)c1C(=O)O,train,33
CCCCCCC=CCCCCCCCCCc1cccc(O)c1O,train,8
CCCCCCC=CCCCCCCCCOC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCC=CCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCC=CCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,7
CCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCC,train,3
CCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,8
CCCCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCC=CCCCCCC,train,3
CCCCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCCCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,test,1
CCCCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,6
CCCCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,val,1
CCCCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC,train,2
CCCCCCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC,train,6
CCCCCCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,5
CCCCCCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC,val,1
CCCCCCC=CCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCC,test,3
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCC,train,4
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC,train,6
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCC=CC=CCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCC,val,17
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCC,train,6
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,34
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCC=CCC=CCC=CCCCCCCC,train,2
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,3
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCC=CCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,6
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,train,18
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC,train,3
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC,train,7
CCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCC,train,10
CCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,train,29
CCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,3
CCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCC=CCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,24
CCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,train,7
CCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCC=CCCCCCCCCOCC(O)COP(=O)(O)OCC(O)CO,test,4
CCCCCCC=CCCCCCCCCOCC(O)COP(=O)(O)OCCN,train,39
CCCCCCC=CCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,10
CCCCCCC=CCCCCCCCc1cc(O)cc(O)c1,train,18
CCCCCCC=CCCCCCCCc1cccc(O)c1C(=O)O,train,19
CCCCCCC=CCCCCCCCc1cccc(O)c1O,train,14
CCCCCCC=CCCc1c(C)c(O)c(OC)c(OC)c1O,train,2
CCCCCCC=CCc1c(C)c(O)c2ccccc2[n+]1[O-],train,1
CCCCCCC=CCc1cc(=O)c2ccccc2[nH]1,train,1
CCCCCCC=c1[nH]c(=Cc2ccc(O)cc2)c(=O)o1,train,1
CCCCCCCC(=O)C(C)NC(=O)CCC(=O)O,train,39
CCCCCCCC(=O)C=Cc1ccc(O)c(OC)c1,test,5
CCCCCCCC(=O)CC(=O)NC(CCO)C(=O)O,train,1
CCCCCCCC(=O)CC(=O)NC1CCOC1=O,test,7
CCCCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCCCC)c(C(=O)O)c(OC)c1,train,1
CCCCCCCC(=O)Cc1cc(O)cc(O)c1C(=O)Oc1cc(CCCCCCC)c(C(=O)O)c(OC)c1,train,1
CCCCCCCC(=O)Cc1cc(OC(=O)c2c(C)cc(OC)cc2O)cc(O)c1C(=O)O,train,1
CCCCCCCC(=O)Cc1cc(OC(=O)c2c(CC(=O)CCCCCCC)cc(O)cc2OC)cc(OC)c1C(=O)O,train,1
CCCCCCCC(=O)Cc1cc(OC(=O)c2c(O)cc(OC)cc2CC(=O)CCCCC)cc(OC)c1C(=O)O,train,1
CCCCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1,train,1
CCCCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(CC(=O)CCCCCCC)c(C(=O)O)c(OC)c1,train,1
CCCCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(CCCCCCC)c(C(=O)O)c(OC)c1,train,1
CCCCCCCC(=O)Cc1cc(OC)cc(O)c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCCCC)c1,train,1
CCCCCCCC(=O)N(C)C,test,3
CCCCCCCC(=O)N(C)C(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)N1C(=O)C=C(OC)C1Cc1ccccc1,test,1
CCCCCCCC(=O)N1CCCC1C(=O)O,train,5
CCCCCCCC(=O)NC(C(=O)O)C(C)C,train,6
CCCCCCCC(=O)NC(C(=O)O)C(C)CC,train,3
CCCCCCCC(=O)NC(C(=O)O)C(C)O,train,7
CCCCCCCC(=O)NC(C)C(=O)O,train,6
CCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,4
CCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,7
CCCCCCCC(=O)NC(CC(N)=O)C(=O)NC(CCCN=C(N)N)C(O)C(O)C(=O)NC(CC(C)C)C1Cc2cccc(O)c2C(=O)O1,train,1
CCCCCCCC(=O)NC(CC(N)=O)C(=O)O,val,12
CCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,4
CCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,13
CCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,3
CCCCCCCC(=O)NC(CCCCN)C(=O)O,val,10
CCCCCCCC(=O)NC(CCCN)C(=O)O,test,2
CCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,5
CCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
CCCCCCCC(=O)NC(CCO)C(=O)O,train,1
CCCCCCCC(=O)NC(CCSC)C(=O)O,train,4
CCCCCCCC(=O)NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2,train,1
CCCCCCCC(=O)NC(CO)C(=O)O,val,5
CCCCCCCC(=O)NC(CS)C(=O)O,val,2
CCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,4
CCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O,train,2
CCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,train,2
CCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,7
CCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,5
CCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,3
CCCCCCCC(=O)NC1CCOC1=O,train,7
CCCCCCCC(=O)NCC(=O)O,train,27
CCCCCCCC(=O)NCC(C(C)C)[N+]([O-])=NO,train,1
CCCCCCCC(=O)NCC(O)c1ccc(O)c(O)c1,train,1
CCCCCCCC(=O)NCCC(=O)O,test,3
CCCCCCCC(=O)NCCC(C)C,train,1
CCCCCCCC(=O)NCCCC(=O)O,train,6
CCCCCCCC(=O)NCCCCN,train,2
CCCCCCCC(=O)NCCCCNCCCN,train,3
CCCCCCCC(=O)NCCS(=O)(=O)O,train,3
CCCCCCCC(=O)NCCc1c[nH]c2ccccc12,test,3
CCCCCCCC(=O)NCCc1ccc(O)c(O)c1,val,2
CCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,2
CCCCCCCC(=O)O,train,13
CCCCCCCC(=O)OC,test,3
CCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,6
CCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,26
CCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCCC(=O)OC1C=C(CO)C(O)(CO)C2(C)C(O)CCC(C)(C)C12,test,5
CCCCCCCC(=O)OC1CC(C)C23OC(C)(C)C(C(OC(=O)c4ccccc4)C(OC(C)=O)C2(COC(C)=O)C1OC(=O)c1ccccc1)C3OC(C)=O,train,8
CCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCCCC(=O)OC1OC(C(=O)O)C(O)C(O)C1O,train,1
CCCCCCCC(=O)OCC,train,3
CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC,train,4
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,test,50
CCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCC,train,1
CCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC,train,2
CCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,val,1
CCCCCCCC(=O)c1c(O)cc(O)cc1CC(=O)OCC,train,10
CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC(=O)OCC,train,4
CCCCCCCC(C(=O)O)C(=O)O,train,1
CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)OC1OC(C)C(O)C(O)C1O,train,1
CCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O,train,1
CCCCCCCC(CCCC(=O)O)C(=O)O,train,2
CCCCCCCC(CCCCCC)S(=O)(=O)O,train,1
CCCCCCCC(N)C(O)C(=O)NC(C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)O,train,1
CCCCCCCC(N)C(O)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,1
CCCCCCCC(N)CC(=O)N1CC(C)CC1C(=O)NC(CCc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,1
CCCCCCCC(O)C=CC(O)CCC(O)CCCC(=O)O,train,8
CCCCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1,train,6
CCCCCCCC(O)CC(=O)NC1CCOC1=O,val,9
CCCCCCCC(O)CC(=O)O,train,1
CCCCCCCC(O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O,train,1
CCCCCCCC1=NC(=Cc2ccccc2)C(=O)O1,train,1
CCCCCCCC1CC(=O)NC(CO)C(=O)OC(CCCCCCC)CC(=O)NC(CO)C(=O)O1,train,1
CCCCCCCC1CCC(=O)O1,train,3
CCCCCCCC1CCCC(=O)O1,val,4
CCCCCCCC1Cc2c(C)c(O)cc(O)c2CO1,train,1
CCCCCCCC1OC(=O)CC(O)C(Cc2ccccc2)N(C)C(=O)C(C(C)C)OC(=O)C1C,train,1
CCCCCCCC1OC(=O)CCC(O)C=CC(O)C1O,train,7
CCCCCCCC=C(C)C(O)C(C)C(=O)N1CCCC1C(=O)O,train,1
CCCCCCCC=CC(=CC=CC(=O)O)CO,train,2
CCCCCCCC=CC(=CC=CC(=O)O)COC(C)=O,train,1
CCCCCCCC=CC(=Cc1c(C)c(O)c(OC)c(OC)c1O)C(=O)O,train,10
CCCCCCCC=CC(=O)NCCCC(=O)O,train,1
CCCCCCCC=CC(=O)NCCCCC,train,3
CCCCCCCC=CC(=O)NCCCCC(N)C(=O)O,train,2
CCCCCCCC=CC(=O)NCCCCN,train,1
CCCCCCCC=CC(=O)NCCCNCCCCNCCCN,test,2
CCCCCCCC=CC(=O)NCCc1ccc(O)cc1,train,2
CCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC=CCCCCCCCC,test,3
CCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC=CCCCCCCCCCCCC,test,1
CCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCC=CC(OC(=O)CCCCCCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCCCCCCC=CC(OC(=O)CCCCCCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CC1=CC(C(F)(F)F)c2cc(O)c(O)cc21,train,9
CCCCCCCC=CC=CC=CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,1
CCCCCCCC=CCC=CCC=CCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CC=CCC=CCC=CCCCCCCC,train,5
CCCCCCCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,3
CCCCCCCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCC=CCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCC=CCCCCCCCCCCC,train,2
CCCCCCCC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCCCCCCCCCC,val,3
CCCCCCCC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCCCCCCCCCC,train,3
CCCCCCCC=CCC=CCC=CCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,1
CCCCCCCC=CCC=CCC=CCCCCCCCCC(=O)O,train,7
CCCCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCC=CCC=CCC=CCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,7
CCCCCCCC=CCC=CCC=CCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,test,1
CCCCCCCC=CCC=CCC=CCCCCCCCCCCC(=O)O,train,3
CCCCCCCC=CCC=CCC=CCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,5
CCCCCCCC=CCC=CCC=CCCCCCCCCCCCCC(=O)O,train,1
CCCCCCCC=CCC=CCC=CCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCC=CCC=CCC=CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCC,train,1
CCCCCCCC=CCC=CCC=CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCC,train,1
CCCCCCCC=CCC=CCC=CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCC,train,1
CCCCCCCC=CCC=CCC=CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCC,train,1
CCCCCCCC=CCC=CCC=CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCC,val,7
CCCCCCCC=CCC=CCC=CCCCCCCCCCCCCCCC(=O)O,train,3
CCCCCCCC=CCC=CCC=CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCC,train,1
CCCCCCCC=CCC=CCC=CCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,2
CCCCCCCC=CCC=CCCCC(CCCCCCCC(=O)O)OC(=O)CC,test,1
CCCCCCCC=CCC=CCCCC(CCCCCCCC(=O)O)OC(=O)CCC,train,1
CCCCCCCC=CCC=CCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,3
CCCCCCCC=CCC=CCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,train,1
CCCCCCCC=CCC=CCCCCCCCCCCC(O)C(=O)O,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC,train,10
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCC,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCC,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,11
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,train,10
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C=CCCC=CCCCCCCCCC,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCCCC,train,2
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCC=CCCCCCCCC,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCC,val,1
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,val,10
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCC,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCC,train,7
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)O,train,16
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,7
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCCC=CCC=CCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,3
CCCCCCCC=CCC=CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCC,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCC,train,3
CCCCCCCC=CCC=CCCCCCCCCCCCCCC(=O)O,val,12
CCCCCCCC=CCC=CCCCCCCCCCCCCCC(=O)OC(C=CCCCCCCC)CCCCCCC(=O)O,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,6
CCCCCCCC=CCC=CCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCCCCCCC=CCC=CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCC,train,4
CCCCCCCC=CCC=CCCCCCCCCCCCCCCCC(=O)O,train,2
CCCCCCCC=CCC=CCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCC,test,1
CCCCCCCC=CCC=CCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCC,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCCCCCCCC(=O)O,train,5
CCCCCCCC=CCC=CCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCC,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCC,val,2
CCCCCCCC=CCC=CCCCCCCCCCCCCCCCCCCCC(=O)O,train,3
CCCCCCCC=CCC=CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCC,train,6
CCCCCCCC=CCC=CCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,3
CCCCCCCC=CCC=CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,3
CCCCCCCC=CCC=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,6
CCCCCCCC=CCC=CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,test,4
CCCCCCCC=CCC=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,2
CCCCCCCC=CCC=CCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCCCCCCC=CCC=CCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCC=CCCCCCCCCCCCCOCC(O)COP(=O)(O)OCCN,test,4
CCCCCCCC=CCCC(=O)N=C(C(=O)NC1CC(O)CCNC(=O)C=CC(C)NC1=O)C(C)O,val,1
CCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCC=CCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCCCC,test,1
CCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC,train,5
CCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC,train,6
CCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC,val,1
CCCCCCCC=CCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC,val,1
CCCCCCCC=CCCCCCCC(O)C(=O)N(CC(O)CCCCCCCCCCCCCC)CS(=O)(=O)O,train,5
CCCCCCCC=CCCCCCCC(O)C(=O)N(CC(O)CCCCCCCCCCCCCCC)CS(=O)(=O)O,train,2
CCCCCCCC=CCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCC,val,1
CCCCCCCC=CCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC,val,1
CCCCCCCC=CCCCCCCC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCC,train,1
CCCCCCCC=CCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC,val,1
CCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCC=CCCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCCC,test,2
CCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCC,train,2
CCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCC,val,1
CCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCC=CCCCCCCCC(=O)NCCO,val,8
CCCCCCCC=CCCCCCCCC(=O)O,train,23
CCCCCCCC=CCCCCCCCC(=O)OC(C=CCCCCCCCC)CCCCCCC(=O)O,val,2
CCCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,train,1
CCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,7
CCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCC,test,2
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,63
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COC(=O)CCCCCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCC,train,4
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,43
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,5
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,test,2
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,86
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC,train,10
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,val,1
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,3
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O,train,1
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,7
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,59
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,6
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,2
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,val,1
CCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,15
CCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,16
CCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,3
CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,66
CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,6
CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,2
CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,6
CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCC,test,1
CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,5
CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,6
CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,2
CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,5
CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,21
CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,14
CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,14
CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,val,2
CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCC,train,1
CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,train,8
CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC,test,8
CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCC,train,6
CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCCCCCCCC,test,18
CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCC,train,16
CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,test,57
CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC,train,2
CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,test,2
CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,2
CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,2
CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,train,17
CCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCC(=O)OCC(O)CO,train,3
CCCCCCCC=CCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,2
CCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,2
CCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,29
CCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,57
CCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCC=CCCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCC=CCCCCCCCCC,train,2
CCCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,2
CCCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCC,val,1
CCCCCCCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,13
CCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,4
CCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,3
CCCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCC=CCCCCCCCCOCC(O)COP(=O)(O)OCC(O)CO,train,1
CCCCCCCC=CCCCCCCCCOCC(O)COP(=O)(O)OCCN,val,3
CCCCCCCC=CCCc1c(O)c(O)cc(O)c1O,train,8
CCCCCCCC=O,train,1
CCCCCCCC=c1[nH]c(=Cc2ccc(O)cc2)c(=O)o1,test,1
CCCCCCCCC#CCC#CCCCCCCC(=O)O,train,1
CCCCCCCCC#CCCCC(=O)O,train,14
CCCCCCCCC#CCCCCCCCC(=O)O,train,14
CCCCCCCCC(=CCC(=O)O)C(=O)O,val,9
CCCCCCCCC(=O)C(=O)C(O)CCCCCCC(=O)O,train,1
CCCCCCCCC(=O)CC(=O)NC1CCOC1=O,test,1
CCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,4
CCCCCCCCC(=O)NC(C(=O)O)C(C)O,test,3
CCCCCCCCC(=O)NC(C)C(=O)O,train,3
CCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,3
CCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,3
CCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,3
CCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,test,2
CCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,3
CCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCCCCCC(=O)NC(CCCN)C(=O)O,train,2
CCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,test,2
CCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
CCCCCCCCC(=O)NC(CCO)C(=O)O,test,1
CCCCCCCCC(=O)NC(CCSC)C(=O)O,train,2
CCCCCCCCC(=O)NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2,train,3
CCCCCCCCC(=O)NC(CO)C(=O)O,train,3
CCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,3
CCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,val,1
CCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,3
CCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,4
CCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,4
CCCCCCCCC(=O)NC1CCOC1=O,test,1
CCCCCCCCC(=O)NCC(=O)O,test,2
CCCCCCCCC(=O)NCCCC(=O)O,train,6
CCCCCCCCC(=O)NCCCCCN,train,3
CCCCCCCCC(=O)NCCCCN,train,5
CCCCCCCCC(=O)NCCCCN=C(N)N,train,2
CCCCCCCCC(=O)NCCCCNCCCN,train,3
CCCCCCCCC(=O)NCCS(=O)(=O)O,train,3
CCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12,train,5
CCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,4
CCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,val,5
CCCCCCCCC(=O)NCCc1ccc(O)cc1,test,3
CCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,test,6
CCCCCCCCC(=O)O,train,9
CCCCCCCCC(=O)OC,train,3
CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,1
CCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,test,1
CCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC,train,1
CCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCCCCC(=O)c1c(OC)oc(C=O)cc1=O,train,4
CCCCCCCCC(C(=O)O)C(O)CC(=O)O,train,19
CCCCCCCCC(C)C(=O)N1CCCC1C(=O)O,train,1
CCCCCCCCC(C)C(=O)N1CCCC1C(=O)OC(C(=O)OC(C)C(=O)O)C(C)CC,val,1
CCCCCCCCC(CC(=O)O)OC(=O)CCCCCCC,train,1
CCCCCCCCC(CCCCCCCCCCC(=O)O)C(=O)O,val,3
CCCCCCCCC(O)C(O)CCCCCCCC(=O)O,train,1
CCCCCCCCC(O)C(O)CCCCCCCC(=O)OS(=O)(=O)O,val,1
CCCCCCCCC(O)C=CC(O)CCCCCC(=O)O,val,1
CCCCCCCCC(O)CCCCCCC(=O)O,train,2
CCCCCCCCC(O)CCCCCCCC(=O)O,train,1
CCCCCCCCC1=NC(=Cc2ccccc2)C(=O)O1,train,1
CCCCCCCCC1CCC(=O)O1,train,3
CCCCCCCCC1CCC2C3CC=C4CC(OC(=O)C(=Cc5ccccc5)c5ccccc5)CCC4(C)C3CCC12C,val,10
CCCCCCCCC1CCC2C3CC=C4CC(OC(=O)C(C)=C(C)C(=O)OC5CCC6(C)C(=CCC7C6CCC6(C)C(CCCCCCCC)CCC76)C5)CCC4(C)C3CCC12C,train,30
CCCCCCCCC1CCC2C3CC=C4CC(OC(=O)CCC5CCCCC5)CCC4(C)C3CCC12C,train,16
CCCCCCCCC1CCC2C3CC=C4CC(OC(=O)Oc5ccc([N+](=O)[O-])cc5)CCC4(C)C3CCC12C,val,22
CCCCCCCCC1CCC2C3CC=C4CC(SC(=O)C(Br)CCCC)CCC4(C)C3CCC12C,train,13
CCCCCCCCC1CCC2C3CC=C4CC(SC(=O)Oc5ccc([N+](=O)[O-])cc5)CCC4(C)C3CCC12C,val,18
CCCCCCCCC1CCCC(=O)O1,val,2
CCCCCCCCC1OC1C(O)CCCCCCC(=O)O,train,3
CCCCCCCCC1OC1CCCCCCCC(=O)O,train,2
CCCCCCCCC=C1CC(=O)C=C(OC)C12C(=O)Oc1cc(O)c(C(=O)O)c(CCCCCCC)c12,train,1
CCCCCCCCC=CC(=O)NC1C(OC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CC(O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(O)C1O,test,1
CCCCCCCCC=CC(=O)OC1C(Oc2ccc(CCN)cc2)OC(CO)C(O)C1OP(=O)(O)O,train,3
CCCCCCCCC=CC(=O)OCC1OC(Oc2ccc(CCN)cc2)C(OC(=O)c2cccnc2)C(OP(=O)(O)O)C1O,train,2
CCCCCCCCC=CC(CCCCCCC(=O)NCC(=O)O)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CC(CCCCCCC(=O)O)OC(=O)CC,train,1
CCCCCCCCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCC=CCCCCCCCCC,train,1
CCCCCCCCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCCCC,val,1
CCCCCCCCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCC,train,3
CCCCCCCCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,2
CCCCCCCCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCC,train,3
CCCCCCCCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCC,train,3
CCCCCCCCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCC,train,13
CCCCCCCCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCC,train,5
CCCCCCCCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC=CCCCCCCCCC,train,1
CCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CC(O)CCCCCCC(=O)O,train,27
CCCCCCCCC=CC(O)CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,2
CCCCCCCCC=CC(O)CCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCCCCC=CC=CC=CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCC=CC=CC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCCCCC=CC=CC=CCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC,test,3
CCCCCCCCC=CC=CCCCCCC(=O)OC(COCCCCCCCCC=CC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCC=CC=CCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCC=CC=CCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCC=CCC(=O)CC(=O)NC(CCO)C(=O)O,train,1
CCCCCCCCC=CCC(=O)CCc1ccc(O)c(OC)c1,train,22
CCCCCCCCC=CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,train,1
CCCCCCCCC=CCC=CC=CC(O)CCCC(=O)O,train,1
CCCCCCCCC=CCC=CCC(O)C(=O)NC(CO)C(O)C=CCCC=CCCC=CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCC=CCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCC=CCCCCCCCCCCCC,train,1
CCCCCCCCC=CCC=CCC=CCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CC=CCC=CCC=CCCCCCCCC,train,4
CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)O,train,1
CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCCN,train,3
CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,6
CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,3
CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,3
CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,3
CCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCC=CCC=CCC=CCCCC(=O)O,train,4
CCCCCCCCC=CCC=CCC=CCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,10
CCCCCCCCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,test,8
CCCCCCCCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,44
CCCCCCCCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCCCCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,4
CCCCCCCCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCCCCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,1
CCCCCCCCC=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCCCC=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCCCC=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCC=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCC=CCC=CCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,39
CCCCCCCCC=CCC=CCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,10
CCCCCCCCC=CCC=CCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCC=CCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC,test,1
CCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC=CCCCCCCCCC,train,1
CCCCCCCCC=CCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC,test,1
CCCCCCCCC=CCCCC(O)CC(=O)O,train,1
CCCCCCCCC=CCCCCC(O)C(=O)NC(CS(=O)(=O)O)C(O)CCCCCCCCCCCCCC,test,1
CCCCCCCCC=CCCCCC(O)C(=O)NC(CS(=O)(=O)O)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCC(=O)NC(CCO)C(=O)O,train,1
CCCCCCCCC=CCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,7
CCCCCCCCC=CCCCCCC(=O)O,val,1
CCCCCCCCC=CCCCCCC(=O)OC,train,2
CCCCCCCCC=CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,26
CCCCCCCCC=CCCCCCC(=O)OCC(O)COC(=O)CCCCCC=CCCCCCCCC,train,17
CCCCCCCCC=CCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCC=CCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCC(O)C(=O)O,val,2
CCCCCCCCC=CCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,8
CCCCCCCCC=CCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,4
CCCCCCCCC=CCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,val,1
CCCCCCCCC=CCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,test,1
CCCCCCCCC=CCCCCCCC=COCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(=O)O,train,11
CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO,test,2
CCCCCCCCC=CCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCCCCCC=CCCCCCCCC(=O)NC(C(=O)O)C(C)CC,train,5
CCCCCCCCC=CCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCCCCCC=CCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCC(=O)NC(C)CO,train,2
CCCCCCCCC=CCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,7
CCCCCCCCC=CCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,3
CCCCCCCCC=CCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,test,2
CCCCCCCCC=CCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCCCCCC=CCCCCCCCC(=O)NC(CCCN)C(=O)O,train,3
CCCCCCCCC=CCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,val,3
CCCCCCCCC=CCCCCCCCC(=O)NC(CCSC)C(=O)O,test,2
CCCCCCCCC=CCCCCCCCC(=O)NC(CO)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,21
CCCCCCCCC=CCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,train,50
CCCCCCCCC=CCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,test,1
CCCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCC,val,1
CCCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC,train,16
CCCCCCCCC=CCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,val,7
CCCCCCCCC=CCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCC(=O)NCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)NCC(=O)O,val,15
CCCCCCCCC=CCCCCCCCC(=O)NCCCC(=O)O,train,3
CCCCCCCCC=CCCCCCCCC(=O)NCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)NCCCCN,train,2
CCCCCCCCC=CCCCCCCCC(=O)NCCCCNCCCN,train,3
CCCCCCCCC=CCCCCCCCC(=O)NCCNC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)NCCO,train,19
CCCCCCCCC=CCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)NCCS(=O)(=O)O,train,3
CCCCCCCCC=CCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,2
CCCCCCCCC=CCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCCCCCC=CCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCC=CCCCCCCCC(=O)NCc1cccc(OC)c1,val,18
CCCCCCCCC=CCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,1
CCCCCCCCC=CCCCCCCCC(=O)O,val,45
CCCCCCCCC=CCCCCCCCC(=O)OC(C)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(C=CCCCCCCCC)CCCCCCC(=O)O,train,16
CCCCCCCCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,test,26
CCCCCCCCC=CCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(CCC)CC(=O)O,test,1
CCCCCCCCC=CCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,val,1
CCCCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)O,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,train,6
CCCCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O,test,1
CCCCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCCCCCC(=O)O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O,val,1
CCCCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCC)CCCCCCCC(=O)O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)CO,train,4
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC,val,2
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC,train,4
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCC,train,33
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC,test,16
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,168
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC,test,24
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,97
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCC,train,9
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCC,train,12
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC,train,12
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCC,test,4
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC,val,15
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCC=CCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCC=CCCCCCCCCCC,train,4
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCC,train,7
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCC,train,13
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCC,test,4
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCCCC,val,3
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,9
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,208
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)C=CC=CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,7
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCC=CCCCCCCCCCCC)COC(=O)CCCCC=CCCCCCCCCCCC,train,81
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCC=CCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,test,46
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC,train,16
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,26
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,val,16
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,4
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,13
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,val,31
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN,train,9
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,test,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,val,11
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,10
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,12
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCC(O)C=CC(O)CCCCCCCC,test,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC(O)C=CCCCCCCCC,train,4
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC(O)C=CCCCCCCO,val,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCC(O)CCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCC(O)C(O)CCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCC(O)CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,val,3
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC,val,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,test,15
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,train,21
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,train,5
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,test,44
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCC,val,6
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,16
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,11
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,test,21
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,val,27
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,16
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O,train,22
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC,train,5
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,133
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,20
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,116
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,211
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,66
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C,train,9
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCNC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,151
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,11
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,test,6
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,7
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,21
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,91
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCC,val,5
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCC,test,10
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,val,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,train,26
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCC,test,3
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,3
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O,train,31
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,45
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,12
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,121
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,114
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,60
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C,train,9
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,58
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCC(O)C=CCCCCCCCO,test,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,5
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,5
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,10
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,test,4
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,5
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,val,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,11
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,17
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,10
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,test,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,4
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,val,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)O,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,6
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,69
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,17
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,val,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,8
CCCCCCCCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCCCCCCCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,68
CCCCCCCCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,7
CCCCCCCCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,87
CCCCCCCCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCCCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC,train,4
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCCCC,test,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCC,test,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,test,4
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,6
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,4
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,13
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,27
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,29
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,15
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,test,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,13
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)C=CC(CC)C(C)C)CCC32)C1,train,2
CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,5
CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,train,5
CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,61
CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,56
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCCCCCCC,train,7
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCC=CCCCCCCCCC,val,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,11
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCCCC,train,5
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCC(O)C=CC(O)CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC(O)C=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,5
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC(O)C=CCCCCCCCO)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC(O)CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC,test,4
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,20
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC=CCCCCCCCC)OC(=O)CCCCCCC=CCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC(O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,13
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,26
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,44
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC(O)C=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC,train,5
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC,test,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,16
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,12
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,train,31
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCC,test,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,29
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,23
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC=CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,test,3
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC=CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,6
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,31
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,15
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,13
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,98
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,41
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,111
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,11
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,185
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,test,64
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,40
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,122
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,val,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,test,58
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,38
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,95
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,84
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,6
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,25
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,7
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,74
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,5
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,11
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C(=O)[O-])OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,test,3
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1OC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,train,5
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,val,3
CCCCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,17
CCCCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,4
CCCCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,15
CCCCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,12
CCCCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,5
CCCCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,6
CCCCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC,train,6
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCCC,train,16
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC=CCC=CCC=CCC=CCC=CC=CC(O)CC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CC=CC(O)CCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CC=CC(O)CC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCC1OC1CC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC(O)C=CC(O)C(O)CCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,val,30
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCCC,train,32
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCC(O)C=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC(O)C=CC(O)C(O)CCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC,train,115
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCCCCCCCCC,val,3
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCC=CCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCC=CCCCCCCCCCC,val,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCC(O)CCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,4
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCC,test,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC1OC1CC,val,3
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCC=CCC=CCC=CC=CC(O)CCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCC=CCC=CCC=CCC=CCC1OC1CC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,test,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCC(O)C=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC(O)C=CC(O)C(O)CCCCC,test,3
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,val,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,143
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCCCCCCCCC,train,18
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCC1OC1CCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCC(O)CCCCCC,train,4
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,10
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,train,11
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC(O)C=CC(O)C=CC=CC=CC(O)CC=CCC=CC(C)O,train,6
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CC=CC(O)CC=CCC=CC(C)O,train,6
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC(O)C(O)CC,test,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC1OC1CC,train,4
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CC(C)O,train,8
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC1C2CC(OO2)C1C=CC(O)CCCCC,val,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CC=CC(O)CCCCCCCC,train,7
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CC=CC(O)CCCCC,val,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC1OC1CCCCC,val,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CC=CC(O)CC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCC1OC1CC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CC=CC(CCCCC)OO,val,5
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC1OC1CCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,test,151
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCCC,train,5
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC(O)C(O)CCCCCC,train,4
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,11
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC,train,9
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CC=CC(O)CC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC1OC1CC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CC=CC(O)CCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC1OC1CCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CC=CC(O)CC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCC1OC1CC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC(O)CCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(O)CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CC=CC(CCCCC)OO,train,6
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC1OC1CCCCC,train,5
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,train,89
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCCC,train,9
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC(O)CCCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,13
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,test,7
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCCCC,train,4
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,8
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC,val,23
CCCCCCCCC=CCCCCCCCC(=O)OCC(C[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,train,5
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO,val,64
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC,train,77
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC1OC(CO)C(O)C(O)C1O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,7
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)O,test,5
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,66
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,36
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,48
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC,train,5
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCCC,val,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC,val,1
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,val,201
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCC,test,2
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCCC,train,4
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,100
CCCCCCCCC=CCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)C=CC(C)C(C)C)CCC43)C2)C(O)C(O)C1O,val,1
CCCCCCCCC=CCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)C=CC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O,test,1
CCCCCCCCC=CCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(C)C(C)C)CCC43)C2)C(O)C(O)C1O,train,2
CCCCCCCCC=CCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O,train,5
CCCCCCCCC=CCCCCCCCC(=O)OCC1OC(n2ccc(N)nc2=O)C(F)(F)C1O,train,10
CCCCCCCCC=CCCCCCCCC(=O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O,test,12
CCCCCCCCC=CCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,train,4
CCCCCCCCC=CCCCCCCCC(=O)OCCCCC=CCC=CCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO,train,1
CCCCCCCCC=CCCCCCCCC(N)=O,train,13
CCCCCCCCC=CCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCC1=NCCN1CCO,train,1
CCCCCCCCC=CCCCCCCCC=O,train,1
CCCCCCCCC=CCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCCCCCC=CCCCCCCCCC(=O)NC(C(=O)O)C(C)O,test,2
CCCCCCCCC=CCCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCCCCCC=CCCCCCCCCC(=O)NC(CCCN)C(=O)O,test,3
CCCCCCCCC=CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,3
CCCCCCCCC=CCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCC(=O)NC(CO)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,test,2
CCCCCCCCC=CCCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCC(=O)NCC(=O)O,train,2
CCCCCCCCC=CCCCCCCCCC(=O)NCCCC(=O)O,test,3
CCCCCCCCC=CCCCCCCCCC(=O)NCCCCC,train,2
CCCCCCCCC=CCCCCCCCCC(=O)NCCCCN,train,2
CCCCCCCCC=CCCCCCCCCC(=O)NCCCCNCCCN,val,3
CCCCCCCCC=CCCCCCCCCC(=O)NCCS(=O)(=O)O,train,1
CCCCCCCCC=CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,val,2
CCCCCCCCC=CCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,2
CCCCCCCCC=CCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCC=CCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,2
CCCCCCCCC=CCCCCCCCCC(=O)O,val,1
CCCCCCCCC=CCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCCCCCC=CCCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,val,1
CCCCCCCCC=CCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O,val,1
CCCCCCCCC=CCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCC=CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCCCCC=CCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCC,test,1
CCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)NC(C)C(=O)O,val,2
CCCCCCCCC=CCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,val,1
CCCCCCCCC=CCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,test,2
CCCCCCCCC=CCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCCCCCC=CCCCCCCCCCC(=O)NC(CCCN)C(=O)O,train,3
CCCCCCCCC=CCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)NC(CCSC)C(=O)O,val,2
CCCCCCCCC=CCCCCCCCCCC(=O)NC(CO)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,4
CCCCCCCCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,train,18
CCCCCCCCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC,test,7
CCCCCCCCC=CCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCC=CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC,train,4
CCCCCCCCC=CCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,3
CCCCCCCCC=CCCCCCCCCCC(=O)NCC(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)NCCCC(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)NCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)NCCCCN,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)NCCCCNCCCN,train,3
CCCCCCCCC=CCCCCCCCCCC(=O)NCCO,train,4
CCCCCCCCC=CCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCC=CCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)O,train,16
CCCCCCCCC=CCCCCCCCCCC(=O)OC(C=CCCCCCCCC)CCCCCCC(=O)O,train,5
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,12
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,8
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,test,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,train,53
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,12
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,7
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CO)COCCCCCCCCC=CCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CO)COCCCCCCCCC=CCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCC=CCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCC,train,7
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN,val,51
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCC(O)C=CCCCCCCCC,val,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCC=CCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,train,6
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,9
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(O)CO,train,11
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,112
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,24
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,test,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,24
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC,val,2
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,5
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,test,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,11
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,23
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,6
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,val,3
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,72
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,25
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,22
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,18
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,val,10
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC=CCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)C=CC(CC)C(C)C)CCC32)C1,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,4
CCCCCCCCC=CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,train,3
CCCCCCCCC=CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC=C(C)C)CCC32)C1,val,1
CCCCCCCCC=CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,20
CCCCCCCCC=CCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,test,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,88
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCC,train,4
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,11
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,33
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,8
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,6
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,10
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,val,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,6
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,35
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,test,2
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,test,2
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,12
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,7
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,train,151
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,8
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(O)CO,test,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,5
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,val,2
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,val,10
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,40
CCCCCCCCC=CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCCC(O)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,val,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CCCN)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CO)C(=O)O,val,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCC,train,4
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,13
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,train,24
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCC=CCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,test,9
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCC,test,3
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCC,test,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,val,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,test,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,3
CCCCCCCCC=CCCCCCCCCCCCC(=O)NCC(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCCC(=O)O,train,3
CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCCCN,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCCCNCCCN,train,3
CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCS(=O)(=O)O,test,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCC=CCCCCCCCCCCCC(=O)O,train,24
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(C=CCCCCCCCC)CCCCCCC(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,test,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,val,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,val,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,test,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCCCC,train,27
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCC=CCCCCCCCC,train,8
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCC=CCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCC=CCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCC,val,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,8
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,14
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,9
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,test,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,4
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,5
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,9
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN,train,10
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCC=CCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,test,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC=C(C)C)CCC32)C1,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,29
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,32
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,23
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC,test,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,10
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,val,14
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCC,val,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,5
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,val,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,8
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,test,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,test,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,7
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(O)CO,train,3
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,4
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,19
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC(=O)CCCCCCCC=CCCCCCCCC,test,1
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,10
CCCCCCCCC=CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCC(N)=O,train,26
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,test,2
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,test,1
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)O,test,2
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(CO)C(=O)O,val,2
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,29
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,val,2
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,test,2
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,test,3
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NCC(=O)O,train,3
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NCCCC(=O)O,train,3
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NCCCCN,train,2
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NCCCCNCCCN,val,2
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,3
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCCCCCC=CCCCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCC=CCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCCCCCC)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CCC2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCC=CCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,val,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)O,val,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,3
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,166
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,test,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,val,84
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC,train,6
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCC,train,11
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCC,train,13
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,train,83
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCCC,train,8
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,val,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,test,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCCC(=O)O,train,3
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCCCN,train,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCCCNCCCN,test,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,test,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)O,train,20
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,val,1
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O,val,1
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,2
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,1
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,train,1
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,train,22
CCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCC(O)CO,train,1
CCCCCCCCC=CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,20
CCCCCCCCC=CCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,train,5
CCCCCCCCC=CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCC,test,2
CCCCCCCCC=CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,train,29
CCCCCCCCC=CCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,4
CCCCCCCCC=CCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCC,val,3
CCCCCCCCC=CCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCCCCOCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,4
CCCCCCCCC=CCCCCCCCCCCCCOCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,6
CCCCCCCCC=CCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCCCOCC(O)COP(=O)(O)OCCN,train,6
CCCCCCCCC=CCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCC=CCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCOCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCCCOCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,val,3
CCCCCCCCC=CCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,test,8
CCCCCCCCC=CCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCC,test,2
CCCCCCCCC=CCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCCCOCC(O)COP(=O)(O)OCCN,train,15
CCCCCCCCC=CCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,test,3
CCCCCCCCC=CCCCCCCCCOC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCCCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCC=CCCCCCCCC,train,11
CCCCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCC,train,4
CCCCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,20
CCCCCCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,9
CCCCCCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCC=CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,7
CCCCCCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,val,3
CCCCCCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCC,train,5
CCCCCCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,20
CCCCCCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,val,3
CCCCCCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC,val,7
CCCCCCCCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,val,2
CCCCCCCCC=CCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC,test,2
CCCCCCCCC=CCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,6
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCCCCCCCC,val,1
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC,test,1
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCCCCCCCC,test,2
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCC,test,1
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCC(O)C=CC(O)C=CC=CC=CC(O)CC=CCC=CC(C)O,train,4
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC(O)C=CC(O)C(O)CCCCC,train,1
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCC,train,43
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC(O)C(O)CCCCCC,val,1
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC=CCCCCCCCCC,test,1
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,test,4
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,train,18
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC,val,1
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC,val,4
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CC=CC(O)CC=CCC=CC(C)O,val,1
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCC,train,20
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,val,1
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,51
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCC=CCCCCCCCCOCC(O)COP(=O)(O)OCC(O)CO,train,2
CCCCCCCCC=CCCCCCCCCOCC(O)COP(=O)(O)OCCN,train,40
CCCCCCCCC=CCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,19
CCCCCCCCC=CCCCCCCCC[N+](C)(C)C,train,13
CCCCCCCCC=CCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC=CCCCCCCCCC,train,2
CCCCCCCCC=CCc1[nH]c2ccccc2c(=O)c1C,val,1
CCCCCCCCC=CCc1cc(=O)c2ccccc2[nH]1,train,2
CCCCCCCCC=O,train,1
CCCCCCCCC=c1[nH]c(=Cc2ccc(O)cc2)c(=O)o1,train,1
CCCCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,train,2
CCCCCCCCCC(=O)CC(=O)NC(CCO)C(=O)O,test,1
CCCCCCCCCC(=O)CC(=O)NC1CCOC1=O,train,9
CCCCCCCCCC(=O)N(C)C,train,14
CCCCCCCCCC(=O)N=C(C(=O)O)C(C)C,train,2
CCCCCCCCCC(=O)N=C(CC(C)C)C(=O)O,train,1
CCCCCCCCCC(=O)N=C(CCCN=C(N)N)C(=O)O,train,1
CCCCCCCCCC(=O)N=C(CCCNC(N)=O)C(=O)O,train,2
CCCCCCCCCC(=O)N=C(CCO)C(=O)O,train,1
CCCCCCCCCC(=O)N=C(CCSC)C(=O)O,train,1
CCCCCCCCCC(=O)N=C(CO)C(=O)O,val,1
CCCCCCCCCC(=O)N=C(Cc1c[nH]c2ccccc12)C(=O)O,train,1
CCCCCCCCCC(=O)N=C(Cc1c[nH]cn1)C(=O)O,train,1
CCCCCCCCCC(=O)N=C(Cc1ccc(O)cc1)C(=O)O,train,1
CCCCCCCCCC(=O)N=C(Cc1ccccc1)C(=O)O,train,1
CCCCCCCCCC(=O)N=CC(=O)O,train,1
CCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,3
CCCCCCCCCC(=O)NC(C(=O)O)C(C)O,val,7
CCCCCCCCCC(=O)NC(C)C(=O)O,train,3
CCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,2
CCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,7
CCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,3
CCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,test,2
CCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,3
CCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,3
CCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,4
CCCCCCCCCC(=O)NC(CCCN)C(=O)O,train,3
CCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,test,4
CCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,val,3
CCCCCCCCCC(=O)NC(CCO)C(=O)O,train,5
CCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,3
CCCCCCCCCC(=O)NC(CO)C(=O)O,train,5
CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,4
CCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O,train,2
CCCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,train,2
CCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,6
CCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,test,5
CCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,3
CCCCCCCCCC(=O)NC1CCOC1=O,val,5
CCCCCCCCCC(=O)NCC(=O)O,test,4
CCCCCCCCCC(=O)NCCCC(=O)O,train,7
CCCCCCCCCC(=O)NCCCCC(=O)O,train,6
CCCCCCCCCC(=O)NCCCCC(N)C(=O)O,train,4
CCCCCCCCCC(=O)NCCCCCC(=O)O,train,1
CCCCCCCCCC(=O)NCCCCCN,train,2
CCCCCCCCCC(=O)NCCCCCNC(=O)CCCCCCCCC,train,1
CCCCCCCCCC(=O)NCCCCN,train,4
CCCCCCCCCC(=O)NCCCCN=C(N)N,train,2
CCCCCCCCCC(=O)NCCCCNC(=O)CCCCCCCCC,train,1
CCCCCCCCCC(=O)NCCCCNCCCN,train,3
CCCCCCCCCC(=O)NCCS(=O)(=O)O,train,3
CCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12,train,3
CCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,7
CCCCCCCCCC(=O)NCCc1c[nH]cn1,train,3
CCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCCCCCCC(=O)NCCc1ccc(O)cc1,train,2
CCCCCCCCCC(=O)NCCc1ccccc1,train,3
CCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCCC(=O)O,val,16
CCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,9
CCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,23
CCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,val,1
CCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,test,1
CCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,train,1
CCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OC(=O)C(C)C)OC(CO)C(O)C1OC(=O)C(C)C,train,13
CCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OC(=O)C(C)C)OC(CO)C(OC(=O)C(C)C)C1OC(=O)C(C)C,test,32
CCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OC(=O)C(C)C)OC(COC(=O)C(C)C)C(O)C1OC(=O)C(C)C,test,12
CCCCCCCCCC(=O)OC1C(OC2(CO)OC(CO)C(O)C2OC(=O)CC(C)C)OC(CO)C(OC(=O)C(C)C)C1OC(=O)C(C)C,train,29
CCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CCC2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C4C=CC(C(C)=O)C4(C)CCC32)C1,train,59
CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,train,14
CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCC,train,6
CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC,train,17
CCCCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCCCC,test,1
CCCCCCCCCC(=O)OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC,train,3
CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC,train,14
CCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C,test,1
CCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCCCCCC(=O)Oc1c(-c2ccc(OC)cc2)oc2ccccc2c1=O,val,4
CCCCCCCCCC(CC(=O)O)OC(=O)CC(CCCCCCC)OC1OC(C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O,train,1
CCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCC,train,1
CCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCCCCC,train,1
CCCCCCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1,train,26
CCCCCCCCCC(O)CC(=O)NC(CCO)C(=O)O,train,1
CCCCCCCCCC(O)CC(=O)NC1CCOC1=O,train,8
CCCCCCCCCC(O)CC(=O)O,train,3
CCCCCCCCCC(O)CCCCCCCC(=O)O,train,3
CCCCCCCCCC1=NC(=Cc2ccccc2)C(=O)O1,train,1
CCCCCCCCCC1CC(O)C(Cc2ccccc2)N1C,train,1
CCCCCCCCCC1OC(=O)C(C)=NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C)C(O)C1C,train,20
CCCCCCCCCC1OC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C(C)C(O)C1C,train,31
CCCCCCCCCC=CC(=O)NC1=COC(CC(O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(O)C1O,train,1
CCCCCCCCCC=CC(=O)NC1C(OC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CC(O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(O)C1O,train,1
CCCCCCCCCC=CC(CCCCCCC(=O)O)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,3
CCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCC=CCC=CCCCCCCCCCCC,train,1
CCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCC=CCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCC=CCC=CCCCCCCCCCCC,train,4
CCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCC=CCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCC=CCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCC=CCCCCCCCCCC,train,2
CCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCC=CC(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCC,test,2
CCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CC(O)C(N)CO,train,10
CCCCCCCCCC=CC=CC=CC=CC=CC=CC(=O)OCC,test,2
CCCCCCCCCC=CC=CCC(O)C(O)C(N)CO,test,2
CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCCN,val,2
CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,val,3
CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCC=CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,3
CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,6
CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,6
CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,6
CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,6
CCCCCCCCCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCCCCCCCCCC,val,3
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCC=CCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC,train,4
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCC=CCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCC=CCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,28
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCC,train,3
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCCCC,train,6
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCC,train,30
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCC,val,30
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC,train,15
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,24
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,22
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,test,6
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,val,16
CCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,4
CCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCC=CCC=CCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCC=CCCCCCCCCCCC,train,3
CCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,5
CCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC,train,6
CCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,4
CCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,2
CCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC,train,5
CCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,val,7
CCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,val,1
CCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC=CCCCCCCCCCCCC,train,2
CCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,test,13
CCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC,train,3
CCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC,train,25
CCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC,train,2
CCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC,train,6
CCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC,train,5
CCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCC,test,21
CCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,19
CCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,5
CCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC,test,3
CCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC,train,4
CCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,val,4
CCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCC=CCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCC=CCCCCCCCCCCCC,train,2
CCCCCCCCCC=CCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC,val,2
CCCCCCCCCC=CCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCC=CCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC,train,5
CCCCCCCCCC=CCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC,train,4
CCCCCCCCCC=CCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC,test,2
CCCCCCCCCC=CCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCC=CCCCC(O)C(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,4
CCCCCCCCCC=CCCCC(O)C(O)C(N)CO,train,4
CCCCCCCCCC=CCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCC,train,4
CCCCCCCCCC=CCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC,train,6
CCCCCCCCCC=CCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCC1CCCC(C)N1,train,1
CCCCCCCCCC=CCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,val,2
CCCCCCCCCC=CCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCC=CCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCC=CCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCC=CCCCCCCC(O)C(=O)O,train,1
CCCCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCC,train,2
CCCCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCC=CCCCCCCCC(=O)NCCO,train,3
CCCCCCCCCC=CCCCCCCCC(=O)O,test,26
CCCCCCCCCC=CCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,test,2
CCCCCCCCCC=CCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,train,1
CCCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,val,2
CCCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN,train,10
CCCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,2
CCCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,2
CCCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,val,4
CCCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,8
CCCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,2
CCCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,2
CCCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,10
CCCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,7
CCCCCCCCCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCCCCCC=CCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCCCCCC=CCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCCC=CCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,test,4
CCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,4
CCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCCCCCCC,val,1
CCCCCCCCCC=CCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCCCCCCCCC,test,1
CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCCCCCCCCC,train,9
CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCCC,train,11
CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCCC,train,14
CCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC=CCCCCCCCCCC,train,3
CCCCCCCCCC=CCCCCCCCC(=O)OCC(O)CO,train,1
CCCCCCCCCC=CCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,1
CCCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,1
CCCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC,val,1
CCCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,test,1
CCCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,10
CCCCCCCCCC=CCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCCCC,test,1
CCCCCCCCCC=CCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCC,test,3
CCCCCCCCCC=CCCCCCCCCCC(=O)NCCO,train,3
CCCCCCCCCC=CCCCCCCCCCC(=O)O,train,12
CCCCCCCCCC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCC,test,2
CCCCCCCCCC=CCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,test,5
CCCCCCCCCC=CCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCC=CCCCCCCCCC,test,1
CCCCCCCCCC=CCCCCCCCCCC(=O)OCC(O)CO,train,1
CCCCCCCCCC=CCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCCCCCCC(O)C(=O)O,train,1
CCCCCCCCCC=CCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,1
CCCCCCCCCC=CCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCC=CCCCCCCCCOCC(O)COP(=O)(O)OCCN,train,3
CCCCCCCCCC=O,train,1
CCCCCCCCCCC(=CCC(=O)O)C(=O)O,train,17
CCCCCCCCCCC(=O)CC(=O)NC1CCOC1=O,train,1
CCCCCCCCCCC(=O)CCCC(=O)O,val,6
CCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,test,2
CCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,3
CCCCCCCCCCC(=O)NC(C)C(=O)O,train,3
CCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,val,3
CCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,test,2
CCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,3
CCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,3
CCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,3
CCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCCCCCCCC(=O)NC(CCCN)C(=O)O,train,3
CCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,3
CCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
CCCCCCCCCCC(=O)NC(CCO)C(=O)O,val,1
CCCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,2
CCCCCCCCCCC(=O)NC(CO)C(=O)O,test,2
CCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,3
CCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O,test,1
CCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,3
CCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,2
CCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,4
CCCCCCCCCCC(=O)NC1CCOC1=O,train,1
CCCCCCCCCCC(=O)NCC(=O)O,test,3
CCCCCCCCCCC(=O)NCCCC(=O)O,train,4
CCCCCCCCCCC(=O)NCCCCC,train,3
CCCCCCCCCCC(=O)NCCCCC(N)C(=O)O,train,1
CCCCCCCCCCC(=O)NCCCCN,train,3
CCCCCCCCCCC(=O)NCCCCNCCCN,train,3
CCCCCCCCCCC(=O)NCCS(=O)(=O)O,test,3
CCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,test,3
CCCCCCCCCCC(=O)NCCc1ccc(O)cc1,train,1
CCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCCCC(=O)O,train,2
CCCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,val,1
CCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,test,1
CCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC,train,19
CCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCCCCCCC(C(=O)O)C(O)(CCC(=O)O)C(=O)O,train,6
CCCCCCCCCCC(C(=O)O)C(O)(CCC(=O)OC)C(=O)O,train,8
CCCCCCCCCCC(C(=O)O)C(O)CC(=O)O,train,24
CCCCCCCCCCC(C(=O)O)C1(C(=O)O)CCC(=O)O1,train,20
CCCCCCCCCCC(C(=O)OC)[N+](C)(C)Cc1ccccc1,train,12
CCCCCCCCCCC(C(=O)OCC)[N+](C)(C)Cc1ccccc1,train,10
CCCCCCCCCCC(C(=O)OCCCCCC)[N+](C)(C)Cc1ccccc1,train,13
CCCCCCCCCCC(C(=O)c1ccc(OC)c(OC)c1)[N+](C)(C)C,train,15
CCCCCCCCCCC(C(=O)c1ccc(OC)cc1)[N+](C)(C)C,train,15
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,24
CCCCCCCCCCC(C)C1CC(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(C(C)C)C(=O)O1,train,1
CCCCCCCCCCC(C)C1CC(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(CC(C)C)C(=O)O1,train,1
CCCCCCCCCCC(C)C1CC(=O)NC(C(C)O)C(=O)NC(C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(O)=NC(Cc2ccc(O)cc2)C(O)=NC(C(C)CC)C(=O)O1,train,1
CCCCCCCCCCC(C)C1OC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(C(C)C)NC(=O)C1C,train,27
CCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCC,train,1
CCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCC,test,1
CCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCC,train,1
CCCCCCCCCCC(O)C=CCCCOCC(O)CO,train,1
CCCCCCCCCCC1C(=O)OC(C(=O)O)C1(O)C(=O)O,train,15
CCCCCCCCCCC1CC(C(=O)O)C(C)C(=O)O1,train,3
CCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCC,train,14
CCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCC=CCC=CCCCCCCCCCCC,train,1
CCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCC=CC=CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C=CC=CCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CC=CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,train,3
CCCCCCCCCCC=CC=CCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,test,18
CCCCCCCCCCC=CCC=CCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CC=CCC=CCCCCCCCCCC,train,12
CCCCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,2
CCCCCCCCCCC=CCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(CO)COP(=O)(O)OCCN,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,5
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,val,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCCCCCC=CCC=CCCC(=O)OC(COCCCC=CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,3
CCCCCCCCCCC=CCC=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC=CCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCC=CCCC(=O)OCC(COC(=O)CCC=CCCCCCCCCCCCCC)OC(=O)CCC=CCCCCCCCCCCCCC,train,2
CCCCCCCCCCC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCC=CCC=CCCCCCCCCCC,train,1
CCCCCCCCCCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCC=CCC=CCCCCCCCCCC,val,3
CCCCCCCCCCC=CCC=CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCCCCCCCCCC,train,3
CCCCCCCCCCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCCCCCCCCCC,train,3
CCCCCCCCCCC=CCC=CCCCOCC(COP(=O)(O)OCCN)OC(=O)CCC=CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCC=CCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,3
CCCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCC(CCCCCCCC(=O)O)OC(=O)CC,train,2
CCCCCCCCCCC=CCCCC(CCCCCCCC(=O)O)OC(=O)CCC,test,1
CCCCCCCCCCC=CCCCC(CCCCCCCC(=O)O)OC(=O)CCCC,train,1
CCCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCC=CCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC,val,1
CCCCCCCCCCC=CCCCCCC(CCCCCCCC(=O)O)OC(=O)CCC,train,1
CCCCCCCCCCC=CCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,2
CCCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCCCCCCCCCC,train,18
CCCCCCCCCCC=CCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,76
CCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C=CCCCCCCCCCCCCC,train,4
CCCCCCCCCCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC,train,3
CCCCCCCCCCC=CCCCCCCCCCC(=O)O,train,1
CCCCCCCCCCC=CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,6
CCCCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)O,train,18
CCCCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,9
CCCCCCCCCCC=CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,88
CCCCCCCCCCC=CCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,36
CCCCCCCCCCC=CCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCCCCCC=CCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCCCCCCCCCC=CCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,val,2
CCCCCCCCCCC=CCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,train,2
CCCCCCCCCCC=CCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCC(=O)O,train,2
CCCCCCCCCCC=CCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,3
CCCCCCCCCCC=CCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,test,2
CCCCCCCCCCC=CCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,test,2
CCCCCCCCCCC=CCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,test,4
CCCCCCCCCCC=CCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCC=CCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCC(O)C(=O)O,test,2
CCCCCCCCCCC=CCCCCCCCCCCC(OC(=O)CC)C(=O)O,val,1
CCCCCCCCCCC=CCCCCCCCCCCC(OC(=O)CCC)C(=O)O,train,1
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,7
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCC,train,10
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,38
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCC,val,5
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,4
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,val,27
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC,train,3
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,val,11
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(COP(=O)(O)OCCN)C(O)C=CCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC,train,6
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCC,train,3
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCC,train,11
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,train,34
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCC,train,8
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC,train,8
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)O,train,24
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,train,1
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,2
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,test,1
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,1
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC=C(C)C)CCC32)C1,train,1
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,17
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,4
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,val,2
CCCCCCCCCCC=CCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,val,19
CCCCCCCCCCC=CCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,3
CCCCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,2
CCCCCCCCCCC=CCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,train,2
CCCCCCCCCCC=CCCCCCCCCCCCCC(=O)O,train,2
CCCCCCCCCCC=CCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCC,train,3
CCCCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,17
CCCCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCCC,train,2
CCCCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,train,2
CCCCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCC,train,6
CCCCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCC(=O)O,train,18
CCCCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,test,1
CCCCCCCCCCC=CCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,9
CCCCCCCCCCC=CCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCCCCCCCCCC=CCCCCCCCCCCCCCCC(=O)O,test,2
CCCCCCCCCCC=CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,val,1
CCCCCCCCCCC=CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCC,val,1
CCCCCCCCCCC=CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCC,val,3
CCCCCCCCCCC=CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCC,train,3
CCCCCCCCCCC=CCCCCCCCCCCCCCCCC(=O)O,train,10
CCCCCCCCCCC=CCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCC,train,2
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCC,val,2
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCC(=O)O,train,7
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCC(=O)O,train,2
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCC,val,1
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,2
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCC,test,3
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCC,val,2
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCC(=O)O,train,6
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCC(=O)O,train,4
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCCCCCCCCCCC,train,2
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,4
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCC,val,3
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,11
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,2
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,val,2
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,11
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,2
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,3
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,val,2
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,10
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,test,3
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,6
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,val,7
CCCCCCCCCCC=CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,3
CCCCCCCCCCC=CCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCC=CCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCC=CCCCCCCCCCC,train,2
CCCCCCCCCCC=CCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCC=CCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,3
CCCCCCCCCCC=CCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCCCCCCCC(=O)CC(=O)NC(CCO)C(=O)O,train,1
CCCCCCCCCCCC(=O)CC(=O)NC1CCOC1=O,val,9
CCCCCCCCCCCC(=O)N(C)CC(=O)O,train,6
CCCCCCCCCCCC(=O)N(CC)CC,train,3
CCCCCCCCCCCC(=O)N(CCO)CCO,val,22
CCCCCCCCCCCC(=O)N1CCCC1C(=O)O,train,1
CCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,3
CCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,val,3
CCCCCCCCCCCC(=O)NC(C)C(=O)O,train,4
CCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,2
CCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,5
CCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,3
CCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,3
CCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,3
CCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,4
CCCCCCCCCCCC(=O)NC(CCCN)C(=O)O,train,3
CCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,3
CCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,test,3
CCCCCCCCCCCC(=O)NC(CCO)C(=O)O,train,1
CCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,3
CCCCCCCCCCCC(=O)NC(CO)C(=O)O,train,2
CCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCC,train,1
CCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,4
CCCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O,val,2
CCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,test,2
CCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,4
CCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,3
CCCCCCCCCCCC(=O)NC1CCOC1=O,train,5
CCCCCCCCCCCC(=O)NCC(=O)O,train,3
CCCCCCCCCCCC(=O)NCC(C)O,train,11
CCCCCCCCCCCC(=O)NCCCC(=O)O,train,4
CCCCCCCCCCCC(=O)NCCCCC,train,2
CCCCCCCCCCCC(=O)NCCCCC(=O)O,train,1
CCCCCCCCCCCC(=O)NCCCCC(N)C(=O)O,train,9
CCCCCCCCCCCC(=O)NCCCCN,val,2
CCCCCCCCCCCC(=O)NCCCCN=C(N)N,train,1
CCCCCCCCCCCC(=O)NCCCCNCCCN,train,3
CCCCCCCCCCCC(=O)NCCCN(C)C,train,9
CCCCCCCCCCCC(=O)NCCCNCCCN,test,1
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O,train,15
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)[O-],train,15
CCCCCCCCCCCC(=O)NCCO,train,22
CCCCCCCCCCCC(=O)NCCS(=O)(=O)O,test,3
CCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,3
CCCCCCCCCCCC(=O)NCCc1c[nH]cn1,train,1
CCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,test,1
CCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,test,2
CCCCCCCCCCCC(=O)O,train,11
CCCCCCCCCCCC(=O)OC,train,3
CCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,16
CCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,37
CCCCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,val,1
CCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCC(=O)OC12CC(C)C3(O)C(C4OC4(CO)C(O)C4(O)C(=O)C(C)=CC43)C1C2(C)C,train,18
CCCCCCCCCCCC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C,train,8
CCCCCCCCCCCC(=O)OC12CC(C)C34C=C(C)C(O)C3(O)C(O)C(CO)=CC(C4=O)C1C2(C)C,train,77
CCCCCCCCCCCC(=O)OC1C(OC(=O)c2ccccc2N)OC(COC(=O)c2ccccc2N)C(O)C1OP(=O)(O)O,test,1
CCCCCCCCCCCC(=O)OC1C(OC(C)=O)C(COC(C)=O)OC(OCC(O)C(O)CO)C1OC(=O)CCCCC,train,12
CCCCCCCCCCCC(=O)OC1C(OC(C)=O)C(COC(C)=O)OC(OCC(O)C(O)CO)C1OC(C)=O,train,21
CCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,3
CCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCCCCC)CCC32)C1,train,76
CCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCCCCCCCC(=O)OCC,train,1
CCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCC,train,10
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,train,1
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC,test,2
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC,train,2
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC,train,8
CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,train,7
CCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCC,train,1
CCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCC,train,1
CCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCCCCCCCC(=O)OCC1OC(OC(=O)c2ccccc2N)C(OC(=O)c2ccccc2N)C(OP(=O)(O)O)C1O,train,2
CCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,val,1
CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21,train,5
CCCCCCCCCCCC(=O)c1c(O)c(C)n(C)c1O,train,1
CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C2CC(c3ccc(O)cc3)Oc3cc(O)ccc32)c1O,val,25
CCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCC,train,1
CCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCC,train,1
CCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCC,test,1
CCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCCC,train,1
CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,val,35
CCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CC,train,1
CCCCCCCCCCCC(O)C(C)N,train,1
CCCCCCCCCCCC(O)CC(=O)NC(CCCCN)C(=O)O,val,1
CCCCCCCCCCCC(O)CC(=O)NC(CCO)C(=O)O,val,1
CCCCCCCCCCCC(O)CC(=O)NC(Cc1ccccc1)C(=O)O,train,1
CCCCCCCCCCCC(O)CC(=O)NC1CCOC1=O,train,8
CCCCCCCCCCCC(O)CC(=O)O,train,2
CCCCCCCCCCCC(O)CC(=O)OC(CCCCCCC)CC(=O)NC(CCC(N)=O)C(=O)O,train,1
CCCCCCCCCCCC(O)CC(=O)OCC(O)CO,train,1
CCCCCCCCCCCC1=NC(=Cc2[nH]c(-c3ccc[nH]3)cc2OC)C=C1,test,5
CCCCCCCCCCCC1CCCC(C)N1,test,2
CCCCCCCCCCCC1OC(=O)C(C)C1C(=O)O,test,4
CCCCCCCCCCCC=CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)C1COC(c2ccccc2O)=N1,train,4
CCCCCCCCCCCC=CC(=O)NC1C(OC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CC(O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(O)C1O,train,1
CCCCCCCCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,test,1
CCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCC,train,1
CCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCC,train,10
CCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,5
CCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,val,1
CCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCC=CCCCCCCCCCCCC,train,3
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCC=CCCCCCCCCCCCCCC,test,5
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCC=CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCC,train,5
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC,train,5
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCC,val,4
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC,train,12
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCC,train,6
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC,train,17
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCC,train,7
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC,train,36
CCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC,train,7
CCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,21
CCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCC=CC(O)C(N)CO,val,12
CCCCCCCCCCCC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCCC=CCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCCC=CCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCC,train,1
CCCCCCCCCCCC=CCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCC,train,1
CCCCCCCCCCCC=CCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC,train,3
CCCCCCCCCCCC=CCC=CCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC,train,6
CCCCCCCCCCCC=CCC=CCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC,test,1
CCCCCCCCCCCC=CCC=CCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCC,train,2
CCCCCCCCCCCC=CCC=CCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCC,train,3
CCCCCCCCCCCC=CCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC=CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCCCCCCCCCCC,test,1
CCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCCCCCCCCCCCCC,train,6
CCCCCCCCCCCC=CCCC1CCCC(C)N1,test,1
CCCCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCC=CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCC,train,2
CCCCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCC=CCCCCC(=O)O,train,11
CCCCCCCCCCCC=CCCCCCCCC(O)CC(=O)NC(CO)C(O)C=CCCCCCCCCCCCC,train,2
CCCCCCCCCCCC=CCCCCCCCC(O)CC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC,train,1
CCCCCCCCCCCC=CCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCC=CCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)O,test,3
CCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,3
CCCCCCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,2
CCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,2
CCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,3
CCCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,3
CCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCCCCCCCCCC(=O)NC(CCCN)C(=O)O,train,3
CCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,3
CCCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
CCCCCCCCCCCCC(=O)NC(CCO)C(=O)O,train,1
CCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,2
CCCCCCCCCCCCC(=O)NC(CO)C(=O)O,train,2
CCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,val,2
CCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,test,2
CCCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,test,4
CCCCCCCCCCCCC(=O)NC1CCOC1=O,test,1
CCCCCCCCCCCCC(=O)NCC(=O)O,train,2
CCCCCCCCCCCCC(=O)NCCCC(=O)O,train,3
CCCCCCCCCCCCC(=O)NCCCCC,train,2
CCCCCCCCCCCCC(=O)NCCCCN,test,2
CCCCCCCCCCCCC(=O)NCCCCNCCCN,train,3
CCCCCCCCCCCCC(=O)NCCS(=O)(=O)O,val,2
CCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,3
CCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCCCCCCCCCC(=O)NCCc1ccccc1,train,1
CCCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCCCCCC(=O)NNC(=O)c1c(O)c2ccccc2n(CC)c1=O,val,5
CCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,2
CCCCCCCCCCCCC(=O)O,train,16
CCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,3
CCCCCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,val,1
CCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,val,1
CCCCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCC(=O)NC(CCCN)C(=O)O,train,1
CCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,val,1
CCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,2
CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)(O)OCCN,train,4
CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,11
CCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,test,1
CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC,train,6
CCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,9
CCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCCCCCCCCC(=O)c1c(O)c(C)n(C)c1O,val,1
CCCCCCCCCCCCC(C(=O)O)C(C)C(=O)O,val,14
CCCCCCCCCCCCC(CCCCCCCCCCCC)COC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1NC(C)=O,train,14
CCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCC,train,1
CCCCCCCCCCCCC(O)C(=O)O,train,1
CCCCCCCCCCCCC(O)C(O)C(COC1OC(CC(C(=O)O)C(=O)O)C(O)C(O)C1O)NC(C)=O,test,1
CCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(C)=O,train,1
CCCCCCCCCCCCC(O)C1CCC(C(O)CC(O)CCCCCCCCCCCCC2=CC(C)OC2=O)O1,train,88
CCCCCCCCCCCCC(O)C=CCCC(=O)O,train,1
CCCCCCCCCCCCC(O)CC(=O)NC(CCCCN)C(=O)O,train,1
CCCCCCCCCCCCC(O)CCCCCCCC(=O)O,test,1
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCC,train,2
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCC,val,2
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCC,val,2
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCC,test,25
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCC,train,7
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,10
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC,val,2
CCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC,train,18
CCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCC,val,12
CCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,val,4
CCCCCCCCCCCCC=CC(O)C(N)CO,train,24
CCCCCCCCCCCCC=CC(O)C(N)COP(=O)(O)O,train,2
CCCCCCCCCCCCC=CC=CCC(=O)OC(COC(=O)C=CC=CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,38
CCCCCCCCCCCCC=CC=CCC(=O)OCC(O)COP(=O)(O)OCCNC1OC(CO)C(O)C(O)C1O,train,1
CCCCCCCCCCCCC=CC=CCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,100
CCCCCCCCCCCCC=CC=NO,train,1
CCCCCCCCCCCCC=CCC(O)C(CO)NC(=O)CC=CCCCCCCCCCCCCCC,train,29
CCCCCCCCCCCCC=CCC(O)C(CO)NC(=O)CC=CCCCCCCCCCCCCCCCCCC,train,24
CCCCCCCCCCCCC=CCC(O)C(CO)NC(=O)CC=CCCCCCCCCCCCCCCCCCCCCCC,train,56
CCCCCCCCCCCCC=CCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,20
CCCCCCCCCCCCC=CCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,49
CCCCCCCCCCCCC=CCC=CCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCC=CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,3
CCCCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,3
CCCCCCCCCCCCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCCCCCCCCCCCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCCCC=CCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCCC=CCCC(=O)OCC(COC(=O)CCC=CCCCCCCCCCCCCC)OC(=O)CCC=CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCC=CCCCC(=O)NC(CCO)C(=O)O,train,1
CCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,val,8
CCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,8
CCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C=CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C=CCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCC,train,1
CCCCCCCCCCCCC=CCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,17
CCCCCCCCCCCCC=CCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCC=CCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)C=CCCCCCCCCCCCCC,train,11
CCCCCCCCCCCCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC,train,2
CCCCCCCCCCCCC=CCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCC=CCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCC=CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,2
CCCCCCCCCCCCC=CCCCCCCCCCCCCCCC(=O)O,train,2
CCCCCCCCCCCCCC(=O)C(=NO)C(=O)O,test,1
CCCCCCCCCCCCCC(=O)C(=NO)C(=O)OC,train,1
CCCCCCCCCCCCCC(=O)C(N)C(=O)OC,test,1
CCCCCCCCCCCCCC(=O)C=NO,train,1
CCCCCCCCCCCCCC(=O)CC(=O)NC(CCO)C(=O)O,train,1
CCCCCCCCCCCCCC(=O)CC(=O)NC1CCOC1=O,train,2
CCCCCCCCCCCCCC(=O)CC(C)C(=O)O,train,3
CCCCCCCCCCCCCC(=O)CN,val,1
CCCCCCCCCCCCCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,test,1
CCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,4
CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C)C(C)C,train,2
CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CC(O)CC1C(=O)NC(CC(C)C)C(=O)NC(C)C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C,train,1
CCCCCCCCCCCCCC(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CCC(N)=O)C(=O)NC(CO)CC(C)C)C(C)C,train,1
CCCCCCCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,5
CCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,2
CCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,test,1
CCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,3
CCCCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,3
CCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)O,train,3
CCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,5
CCCCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
CCCCCCCCCCCCCC(=O)NC(CCO)C(=O)O,test,3
CCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,2
CCCCCCCCCCCCCC(=O)NC(CO)C(=O)O,train,3
CCCCCCCCCCCCCC(=O)NC(COC(=O)CN(C)C)C(OC(=O)CN(C)C)c1ccc([N+](=O)[O-])cc1,train,8
CCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,test,4
CCCCCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O,train,3
CCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,val,2
CCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,4
CCCCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,4
CCCCCCCCCCCCCC(=O)NC1CCOC1=O,train,5
CCCCCCCCCCCCCC(=O)NCC(=O)O,train,2
CCCCCCCCCCCCCC(=O)NCC(O)c1ccc(O)c(O)c1,train,1
CCCCCCCCCCCCCC(=O)NCCC(=O)O,train,1
CCCCCCCCCCCCCC(=O)NCCC(C)C,test,1
CCCCCCCCCCCCCC(=O)NCCCC(=O)O,val,3
CCCCCCCCCCCCCC(=O)NCCCCC,train,2
CCCCCCCCCCCCCC(=O)NCCCCC(=O)O,train,4
CCCCCCCCCCCCCC(=O)NCCCCCN,train,1
CCCCCCCCCCCCCC(=O)NCCCCN,train,3
CCCCCCCCCCCCCC(=O)NCCCCN=C(N)N,train,1
CCCCCCCCCCCCCC(=O)NCCCCNC(C)=O,train,1
CCCCCCCCCCCCCC(=O)NCCCCNCCCN,train,3
CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CC(=O)O,train,15
CCCCCCCCCCCCCC(=O)NCCO,train,6
CCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12,train,2
CCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,3
CCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1,val,1
CCCCCCCCCCCCCC(=O)NCCc1ccccc1,train,1
CCCCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,4
CCCCCCCCCCCCCC(=O)O,train,70
CCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,val,24
CCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,24
CCCCCCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCCCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCC(=O)NC(CCCN)C(=O)O,test,2
CCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,val,1
CCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)NC(CCCN)C(=O)O,train,1
CCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)NCC(=O)NC(CO)C(=O)O,train,1
CCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,val,1
CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)NCCN(C)C,train,1
CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)NC(CCCCN)C(=O)O,train,2
CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCC(=O)OC(CO)CO,train,1
CCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC,train,2
CCCCCCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,92
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC,val,1
CCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCC,train,1
CCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCC,train,1
CCCCCCCCCCCCCC(=O)OC12CC(C)C3(O)C(C4OC4(CO)C(O)C4(O)C(=O)C(C)=CC43)C1C2(C)C,train,3
CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C(=O)C(C)=CC32)C2C(C)(C)C12OC(C)=O,train,32
CCCCCCCCCCCCCC(=O)OC1C(OC(C)=O)C(COC(C)=O)OC(OCC(O)C(O)CO)C1OC(=O)CCCCC,test,19
CCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,14
CCCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCCCCCCCCCC(=O)OCC,train,6
CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCC,train,8
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCC,train,1
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC,val,2
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC,train,2
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC,train,26
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCC,val,1
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,val,26
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,35
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC,train,2
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,48
CCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,train,8
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCC,train,12
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC,train,10
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CC=CC(O)CC,train,2
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC1OC1CCCCC,train,1
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,2
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,2
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,2
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,val,145
CCCCCCCCCCCCCC(=O)OCC(O)CO,train,28
CCCCCCCCCCCCCC(=O)OCC(O)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCCCCCCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,test,2
CCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O,test,1
CCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,1
CCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,11
CCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,83
CCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)C=CC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O,train,1
CCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O,train,1
CCCCCCCCCCCCCC(=O)c1c(O)c(C)n(C)c1O,train,1
CCCCCCCCCCCCCC(=S)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1,train,4
CCCCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCC,train,1
CCCCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCC,train,1
CCCCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCC,train,1
CCCCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCCC,train,1
CCCCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCCCC,train,1
CCCCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC(CC(=O)OCC(O)C(O)C(OC(C)=O)C(O)CO)OC(C)=O,train,1
CCCCCCCCCCCCCC(CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(O)C(O)COC(C)=O)OC(C)=O,train,1
CCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CC,val,1
CCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCC,train,1
CCCCCCCCCCCCCC(N)=O,test,2
CCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCC,test,1
CCCCCCCCCCCCCC(O)C=NO,train,2
CCCCCCCCCCCCCC(O)CC(=O)NC(CCCCN)C(=O)O,train,1
CCCCCCCCCCCCCC(O)CC(=O)NC(CCCN)C(=O)O,train,1
CCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC(O)CC(=O)NCC(=O)O,train,1
CCCCCCCCCCCCCC(O)CC(O)COC(C)=O,train,1
CCCCCCCCCCCCCC(O)CCCCCCCC(=O)O,train,1
CCCCCCCCCCCCCC(O)CNO,train,1
CCCCCCCCCCCCCC(O)C[N+](=O)[O-],train,1
CCCCCCCCCCCCCC1CCCC(C)N1,train,1
CCCCCCCCCCCCCC1OC(=O)C(C)=C1C(=O)O,train,5
CCCCCCCCCCCCCC1OC(=O)C(C)C1C(=O)O,train,13
CCCCCCCCCCCCCC=CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)C1COC(c2ccccc2O)=N1,train,4
CCCCCCCCCCCCCC=CC(=O)O,test,1
CCCCCCCCCCCCCC=CC(O)C(CO)N(C)C,train,2
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC,train,13
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCC,test,2
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCC=CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC,train,11
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC,test,29
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC,val,3
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCC=CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCC,val,3
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCC,test,5
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCC,train,5
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCC,train,34
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCC,val,44
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCC,test,181
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCC,train,59
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCC,val,131
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCC,val,11
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC,train,86
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCC,train,16
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,153
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,123
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,190
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,train,71
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,57
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC,val,3
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CC(O)C(CO)NC(C)=O,val,10
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC,test,3
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCC,train,31
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCC,train,8
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC,train,126
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC,val,2
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC,train,98
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC,train,22
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,58
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,36
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,107
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,test,4
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)C(O)CCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC,val,5
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCC,test,6
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCC,val,4
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC,val,4
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCC,train,7
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC,train,12
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,10
CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CC(O)C(COP(=O)(O)O)NC(=O)CCCCCCCCCCC,test,12
CCCCCCCCCCCCCC=CC(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCC=CC(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CC(O)C(COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC=CCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC=CCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC=CCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC,val,21
CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC,train,75
CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCC,train,14
CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC,train,158
CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC,val,67
CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC,train,51
CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCC,test,2
CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC,train,43
CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCC,val,12
CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,74
CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCC,test,74
CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,104
CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,train,17
CCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,8
CCCCCCCCCCCCCC=CC(O)C(N)CO,train,58
CCCCCCCCCCCCCC=CC(O)C(N)COC1OC(CO)C(O)C(O)C1O,train,3
CCCCCCCCCCCCCC=CC(O)C(N)COP(=O)(O)O,train,3
CCCCCCCCCCCCCC=CC(O)C(N)COP(=O)([O-])OCC[N+](C)(C)C,val,2
CCCCCCCCCCCCCC=CC(OC(=O)CCCCCCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CC=CCCCCCCCCCCCCC,test,12
CCCCCCCCCCCCCC=CCC=COC(CO)COP(=O)(O)OCCN,train,3
CCCCCCCCCCCCCC=CCC=COCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CC=CC(O)CC,test,2
CCCCCCCCCCCCCC=CCC=COCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC1OC1CC,train,2
CCCCCCCCCCCCCC=CCC=COCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CCC=COCC(COP(=O)(O)OCCN)OC(=O)CCC=CCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCC=CCC=COCC(COP(=O)(O)OCCN)OC(=O)CCC=CCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCC1OC1CC,val,1
CCCCCCCCCCCCCC=CCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,2
CCCCCCCCCCCCCC=CCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,1
CCCCCCCCCCCCCC=CCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,2
CCCCCCCCCCCCCC=CCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,4
CCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(=O)(O)OCCN,train,6
CCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCCCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,6
CCCCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,3
CCCCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,3
CCCCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCCCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,3
CCCCCCCCCCCCCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCCCCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCCCCCCCCC=CCCC(=O)OC(COC=CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCCCCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCCCCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCCCCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCCCCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCCCCC=CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC=CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC=CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCC=CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCC=CCCCCCCCCCCCCCCC,test,3
CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC,test,5
CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCC=CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCCCCCCCCCCCCC,val,3
CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCCCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCCCCCCCCCCCCC,val,3
CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCCCCCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CCCC=CC(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCC,test,1
CCCCCCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(CS(=O)(=O)O)C(O)CCCCCCC,train,1
CCCCCCCCCCCCCC=CCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C=CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCC=CCCCOCC(COP(=O)(O)OCCN)OC(=O)CCC=CCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCC=CCCCOCC(COP(=O)(O)OCCN)OC(=O)CCC=CCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCC=CCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCC,train,32
CCCCCCCCCCCCCCC(=O)CC(=O)NC(CCCCN)C(=O)O,train,1
CCCCCCCCCCCCCCC(=O)N(CC(O)CCCCCCCCCCCCCC)CS(=O)(=O)O,train,6
CCCCCCCCCCCCCCC(=O)N1CCCC1C(=O)O,train,1
CCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,3
CCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCCCCCCCCCCCC(=O)NC(C)C(=O)O,train,5
CCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,4
CCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,2
CCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,3
CCCCCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,2
CCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)O,train,3
CCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,2
CCCCCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
CCCCCCCCCCCCCCC(=O)NC(CCO)C(=O)O,train,1
CCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,2
CCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O,train,2
CCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCC(=O)NC(CS(=O)(=O)O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,val,2
CCCCCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,2
CCCCCCCCCCCCCCC(=O)NC1CCOC1=O,train,1
CCCCCCCCCCCCCCC(=O)NCC(=O)O,train,3
CCCCCCCCCCCCCCC(=O)NCCCC(=O)O,train,5
CCCCCCCCCCCCCCC(=O)NCCCCC,train,2
CCCCCCCCCCCCCCC(=O)NCCCCC(=O)O,train,1
CCCCCCCCCCCCCCC(=O)NCCCCN,val,2
CCCCCCCCCCCCCCC(=O)NCCCCN=C(N)N,train,1
CCCCCCCCCCCCCCC(=O)NCCO,train,6
CCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O,train,1
CCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,1
CCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1,train,1
CCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,2
CCCCCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCCCCCCCC(=O)O,train,67
CCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,4
CCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,val,3
CCCCCCCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCCCCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,val,1
CCCCCCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCC(=O)O,test,1
CCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCC(=O)NC(CCCN)C(=O)O,train,1
CCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,test,1
CCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)NC(CCCN)C(=O)O,train,2
CCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)NCC(=O)NC(CO)C(=O)O,train,2
CCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)NCC(=O)O,train,3
CCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)O,train,2
CCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)NC(CCCN)C(=O)O,test,4
CCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O,test,2
CCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)NCC(=O)O,train,3
CCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,train,1
CCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC,test,1
CCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,1
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,7
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN,train,6
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,37
CCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,test,11
CCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCC,test,2
CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,test,3
CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,val,7
CCCCCCCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C(=O)[O-])OC(=O)CCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1OC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,train,10
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC,train,14
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCC,val,14
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC,train,25
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCC1OC1CC,train,1
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,2
CCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCC(=O)OCC(O)CO,train,1
CCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,2
CCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,4
CCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,5
CCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,4
CCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,15
CCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,67
CCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,train,1
CCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)C(=O)O,train,3
CCCCCCCCCCCCCCC(C(=O)O)C(CC(=O)O)C(=O)OC,test,5
CCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)OC)C(=O)O,train,15
CCCCCCCCCCCCCCC(C(=O)OC)C(CC(=O)O)C(=O)O,train,6
CCCCCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCC,train,1
CCCCCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCC,train,1
CCCCCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCC,test,1
CCCCCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCCC,train,1
CCCCCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCCCC,test,1
CCCCCCCCCCCCCCC(CC(=O)O)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CC,val,1
CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,8
CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,val,9
CCCCCCCCCCCCCCC(O)C(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCC(O)C(=O)O,train,4
CCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCC(O)C(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC(O)C(N)CO,train,17
CCCCCCCCCCCCCCC(O)C(N)COP(=O)(O)O,train,5
CCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC(O)C(O)C(CO)NC(C)=O,val,8
CCCCCCCCCCCCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCC(O)C(O)C(N)CO,train,28
CCCCCCCCCCCCCCC(O)C(O)C(N)COP(=O)(O)O,train,3
CCCCCCCCCCCCCCC(O)C(O)CCC(O)C1CCC(CCCCCC(O)CC2=CC(C)OC2=O)O1,train,3
CCCCCCCCCCCCCCC(O)CC(=O)NC(CCCCN)C(=O)O,train,1
CCCCCCCCCCCCCCC(O)CC(=O)NC(CCCN)C(=O)O,train,1
CCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC(O)CC(=O)NC(COP(=O)(O)OCCN)C(O)CCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCC(O)CC(=O)NCC(=O)O,train,1
CCCCCCCCCCCCCCC(O)CN(CS(=O)(=O)O)C(=O)C(O)CCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCC=CC(=O)NC1C(OC2OC(CO)C(O)C(O)C2NC(C)=O)OC(CC(O)C2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(O)C1O,train,18
CCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC,train,7
CCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,9
CCCCCCCCCCCCCCC=CC(O)C(N)CO,test,2
CCCCCCCCCCCCCCC=CCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CC=CCCCCCCCCCCCCCC,train,13
CCCCCCCCCCCCCCC=CCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCC=CCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCC=CCCC=CCCCC(=O)O,train,1
CCCCCCCCCCCCCCC=CCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC=CCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC=CCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCC=CCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCC,train,2
CCCCCCCCCCCCCCC=CCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC=CCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC,train,2
CCCCCCCCCCCCCCC=CCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,2
CCCCCCCCCCCCCCC=CCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC,test,1
CCCCCCCCCCCCCCC=CCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCC,train,2
CCCCCCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC=CCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC,test,9
CCCCCCCCCCCCCCC=CCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCC,train,3
CCCCCCCCCCCCCCC=CCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCC,train,2
CCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C=CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCC,train,3
CCCCCCCCCCCCCCC=CCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCC,train,3
CCCCCCCCCCCCCCC=COC(CO)COP(=O)(O)OCCN,val,6
CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CC=CC(O)CC,train,1
CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CC=CC(O)CCCCC,train,2
CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCC1OC1CC,train,1
CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,1
CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,1
CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,2
CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,train,70
CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC1OC1CC,train,2
CCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC1OC1CCCCC,train,2
CCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CC=CC(O)CC,train,2
CCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,25
CCCCCCCCCCCCCCC=COCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,8
CCCCCCCCCCCCCCCC(=O)N(CC(O)CCCCCCCCCCCCCC)CS(=O)(=O)O,train,7
CCCCCCCCCCCCCCCC(=O)N(CC(O)CCCCCCCCCCCCCCC)CS(=O)(=O)O,train,3
CCCCCCCCCCCCCCCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,test,1
CCCCCCCCCCCCCCCC(=O)N=CC(=O)O,val,2
CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,3
CCCCCCCCCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCCCCCCCCCCCC(=O)NC(C)CO,train,4
CCCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,val,9
CCCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,2
CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,3
CCCCCCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,2
CCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)O,train,2
CCCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,val,3
CCCCCCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
CCCCCCCCCCCCCCCC(=O)NC(CCO)C(=O)O,test,2
CCCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,3
CCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O,train,2
CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,15
CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,167
CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC,train,12
CCCCCCCCCCCCCCCC(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC,train,9
CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC,train,25
CCCCCCCCCCCCCCCC(=O)NC(CS(=O)(=O)O)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,test,4
CCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O,train,1
CCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,3
CCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,3
CCCCCCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,2
CCCCCCCCCCCCCCCC(=O)NC1CCOC1=O,train,2
CCCCCCCCCCCCCCCC(=O)NCC(=O)O,train,8
CCCCCCCCCCCCCCCC(=O)NCC(C)O,train,1
CCCCCCCCCCCCCCCC(=O)NCCCC(=O)O,train,4
CCCCCCCCCCCCCCCC(=O)NCCCCC,train,2
CCCCCCCCCCCCCCCC(=O)NCCCCC(=O)O,val,3
CCCCCCCCCCCCCCCC(=O)NCCCCC(N)C(=O)NCCCNCCCCNCCCN,train,10
CCCCCCCCCCCCCCCC(=O)NCCCCC(N)C(=O)O,train,2
CCCCCCCCCCCCCCCC(=O)NCCCCCN,train,2
CCCCCCCCCCCCCCCC(=O)NCCCCN,val,3
CCCCCCCCCCCCCCCC(=O)NCCCCN=C(N)N,train,2
CCCCCCCCCCCCCCCC(=O)NCCCCNC(C)=O,train,1
CCCCCCCCCCCCCCCC(=O)NCCCCNCCCN,train,3
CCCCCCCCCCCCCCCC(=O)NCCO,train,13
CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)CO,train,1
CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O,train,2
CCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12,train,2
CCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,6
CCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1,train,3
CCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,2
CCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1,train,1
CCCCCCCCCCCCCCCC(=O)NCCc1ccccc1,train,3
CCCCCCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCCCCCCCCC(=O)NCc1cccc(OC)c1,train,52
CCCCCCCCCCCCCCCC(=O)NCc1ccccc1,val,34
CCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,test,1
CCCCCCCCCCCCCCCC(=O)Nc1ccn(C2OC(CO)C(O)C2C#N)c(=O)n1,train,8
CCCCCCCCCCCCCCCC(=O)O,train,105
CCCCCCCCCCCCCCCC(=O)OC,train,6
CCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O,train,1
CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,37
CCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,37
CCCCCCCCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,test,1
CCCCCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCC(=O)O,test,2
CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCC(=O)O,val,2
CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCC(=O)O,train,5
CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)NC(CCCN)C(=O)O,val,3
CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCC(=O)NCC(=O)NC(CO)C(=O)O,train,1
CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,val,5
CCCCCCCCCCCCCCCC(=O)OC(CO)CO,val,2
CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC,train,2
CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCC,test,1
CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCC,train,5
CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC,train,6
CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCC,train,54
CCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC,train,20
CCCCCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,5
CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN,train,6
CCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,222
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,test,1
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OC,train,1
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,5
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,2
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,7
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)O,train,2
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC,train,2
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,5
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC,train,3
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,55
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN,train,35
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C,train,1
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,90
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,val,4
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)O,train,1
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC,train,1
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,2
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,23
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,16
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C,train,1
CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,106
CCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCC,train,7
CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,14
CCCCCCCCCCCCCCCC(=O)OC12CC(C)C3(O)C(C(O)C(O)(CO)C(O)C4(O)C(=O)C(C)=CC43)C1C2(C)C,train,2
CCCCCCCCCCCCCCCC(=O)OC12CC(C)C3(O)C(C4OC4(CO)C(O)C4(O)C(=O)C(C)=CC43)C1C2(C)C,train,5
CCCCCCCCCCCCCCCC(=O)OC12CC(C)C3(O)C(C=C(CO)CC4(O)C(=O)C(C)=CC43)C1C2(C)C,train,9
CCCCCCCCCCCCCCCC(=O)OC1C(OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC)OC(C(=O)O)C(O)C1O,test,1
CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C(O)C1O,train,2
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)C=CC(CC)C(C)C)CCC32)C1,train,1
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,6
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,train,4
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,33
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4C(C)C(C)CCC4(C)CCC23C)C1(C)C,train,41
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC32)C1,val,2
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCCCCCCCCCCCC(=O)OCC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(=O)C1(O)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,test,4
CCCCCCCCCCCCCCCC(=O)OCC(=O)O,train,1
CCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,55
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCC(O)C=CC(O)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,12
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,3
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCC,train,12
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,18
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,train,23
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,64
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,11
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,27
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,7
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,70
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,42
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,102
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,test,2
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,test,60
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,184
CCCCCCCCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C(=O)[O-])OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1OC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1OC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,16
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,15
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC,train,7
CCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,test,18
CCCCCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,val,13
CCCCCCCCCCCCCCCC(=O)OCC(COCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,2
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC,train,10
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC)OC(=O)CCCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CC=CC(O)CCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CC=CC(O)CC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CC=CC(CCCCC)OO,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,3
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CCC(O)C(O)CCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCC1OC1CCCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,65
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)OC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,test,5
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC(O)C=CC(O)C(O)CCCCC,val,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCC,train,16
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCC(O)C=CC(O)C=CC=CC=CC(O)CC=CCC=CC(C)O,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CC(C)O,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC(O)C=CC(O)C(O)CCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CC=CC(CCCCC)OO,val,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCC(O)C(O)CCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC=CCC1OC1CCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCC1CC1CCCCCC,test,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCC1OC1CCCCCC,test,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCC(O)CCCCCC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCC,train,133
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC)OC(=O)CCCCCCCCCCCCCCC,train,16
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN(C)C)OC(=O)CCCCCCCCCCCCCCC,train,12
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC(O)C=CC(O)C=CC=CC=CC(O)CC=CCC=CC(C)O,train,14
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CC=CC(O)CC=CCC=CC(C)O,train,16
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC(O)C(O)CC,train,4
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC1OC1CC,test,13
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CC(C)O,train,4
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCCCC,val,2
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC1C(O)CC(O)OC1C=CC(O)CCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC1C2CC(OO2)C1C=CC(CCCCC)OO,train,10
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC1C2CC(OO2)C1C=CC(O)CCCCC,train,5
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CC=CC(O)CCCCCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CC=CC(O)CCCCC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC1OC1CCCCC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CC=CC(O)CC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCC1OC1CC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CC=CC(CCCCC)OO,train,11
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCC1OC1CCCCC,train,3
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC(O)C(O)CCCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCC1OC1CCCCCC,val,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,train,123
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC(O)C=CC(O)C=CC=CC=CC(O)CC=CCC=CC(C)O,train,6
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CC=CC(O)CC=CCC=CC(C)O,train,13
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CC=CC(O)CC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC(O)C(O)CC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC1OC1CC,train,9
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CC(C)O,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(=O)O,train,33
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC1C(O)CC(O)OC1C=CC(O)CCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC1C2CC(OO2)C1C=CC(CCCCC)OO,train,11
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC1C2CC(OO2)C1C=CC(O)CCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CC=CC(O)CCCCCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC(O)C=CC=CC=CC(O)C(C)O,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CC=CC(O)CCCCC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC1OC1CCCCC,test,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCC1OC1CC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=O,train,15
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC=CCC(=O)CCC(=O)O,train,3
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC=O,val,2
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC(O)CCCCCCCC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O,train,3
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CC=CC(CCCCC)OO,train,24
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,2
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC(O)C(O)CCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CCC1OC1CCCCC,train,16
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=O,train,10
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC1OC1CCCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,train,7
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,123
CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O,train,2
CCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,38
CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC,test,67
CCCCCCCCCCCCCCCC(=O)OCC(O)COC(OCC[N+](C)(C)C)C(=O)[O-],train,3
CCCCCCCCCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,7
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O,train,18
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,64
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,16
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,32
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC,train,7
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,val,204
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCNC1OC(CO)C(O)C(O)C1O,train,2
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC[N+](C)(C)C,train,5
CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,109
CCCCCCCCCCCCCCCC(=O)OCC(O)c1oc(O)c(O)c1O,train,3
CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)C=CC(C)C(C)C)CCC43)C2)C(O)C(O)C1O,train,1
CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)C=CC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O,train,4
CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(C)C(C)C)CCC43)C2)C(O)C(O)C1O,train,6
CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O,train,6
CCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)C(O)C(O)C1O,train,3
CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,train,6
CCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCCCCCCCCCCCC(=O)c1c(O)c(C)n(C)c1O,train,1
CCCCCCCCCCCCCCCC(C)=O,train,94
CCCCCCCCCCCCCCCC(CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCC(CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O)OC(C)=O,train,1
CCCCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CC,val,2
CCCCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCC,train,2
CCCCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCC,train,2
CCCCCCCCCCCCCCCC(N)=O,train,11
CCCCCCCCCCCCCCCC(O)C(=O)N(CC(O)CCCCCCCCCCCCC)CS(=O)(=O)O,test,1
CCCCCCCCCCCCCCCC(O)C(=O)N(CC(O)CCCCCCCCCCCCCC)CS(=O)(=O)O,test,7
CCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC(O)C(=O)O,train,2
CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC,train,24
CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC,train,7
CCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCCC(O)C(CS(=O)(=O)O)NC(=O)CCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCC(O)C(N)CO,train,80
CCCCCCCCCCCCCCCC(O)C(N)COP(=O)(O)O,train,2
CCCCCCCCCCCCCCCC(O)CC(=O)NCC(=O)O,train,1
CCCCCCCCCCCCCCCC(O)CCCCCCCC(=O)O,train,2
CCCCCCCCCCCCCCCC(O)CN(CS(=O)(=O)O)C(=O)C(O)CCCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCCC1CCCC(C)N1,train,2
CCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC,val,5
CCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCC,test,8
CCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,14
CCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCC=CC(O)C(N)CO,train,1
CCCCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(=O)(O)OCCN,test,6
CCCCCCCCCCCCCCCC=CCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,3
CCCCCCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,3
CCCCCCCCCCCCCCCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,3
CCCCCCCCCCCCCCCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC=CCCCC(O)C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,2
CCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,2
CCCCCCCCCCCCCCCCC(=O)N(CC(O)CCCCCCCCCCCCCC)CS(=O)(=O)O,train,5
CCCCCCCCCCCCCCCCC(=O)N(CC(O)CCCCCCCCCCCCCCC)CS(=O)(=O)O,train,3
CCCCCCCCCCCCCCCCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,train,1
CCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCCCCCCCCCCCCCC(=O)NC(C)C(=O)O,val,2
CCCCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,2
CCCCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,2
CCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,2
CCCCCCCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,2
CCCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)O,test,2
CCCCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,2
CCCCCCCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,2
CCCCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,2
CCCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O,test,2
CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCC,train,7
CCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,1
CCCCCCCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,3
CCCCCCCCCCCCCCCCC(=O)NCC(=O)O,train,2
CCCCCCCCCCCCCCCCC(=O)NCCCC(=O)O,train,3
CCCCCCCCCCCCCCCCC(=O)NCCCCC,val,2
CCCCCCCCCCCCCCCCC(=O)NCCO,train,9
CCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O,train,1
CCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,2
CCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCCCCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,1
CCCCCCCCCCCCCCCCC(=O)O,train,26
CCCCCCCCCCCCCCCCC(=O)OC,val,2
CCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,3
CCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,7
CCCCCCCCCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCCCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,train,1
CCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,10
CCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN,train,3
CCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,3
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,8
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,19
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O,train,14
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,34
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,17
CCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,53
CCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,8
CCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CCC2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCCCCCCCCCCCCC(=O)OCC(CCCCCC=CCC=CCC=CCC=CCCCC(=O)O)COP(=O)(O)OCCN,train,2
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,20
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC,train,9
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,test,5
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,test,32
CCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,test,4
CCCCCCCCCCCCCCCCC(=O)OCC(COC(OCC[N+](C)(C)C)C(=O)[O-])OC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC(=O)OCC(COCCC(C(=O)[O-])[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC,train,7
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CC=CC(O)CC,train,2
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,2
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,2
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCC,test,4
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCC,train,18
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCC,train,26
CCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC,test,10
CCCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,11
CCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,val,1
CCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,8
CCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,4
CCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,1
CCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,43
CCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,150
CCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O,train,1
CCCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,train,3
CCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,train,3
CCCCCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CC,train,1
CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCC(O)C(=O)O,train,5
CCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCC=CCC=CCC=CCCCCCOC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC(O)C(O)C(N)CO,test,1
CCCCCCCCCCCCCCCCC(O)CN(CS(=O)(=O)O)C(=O)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC1C(=O)OC(C)C1OC,train,2
CCCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCC=COC(CO)COP(=O)(O)OCCN,train,6
CCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,2
CCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CC=CC(O)CC,train,1
CCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCC=CCCCCCCCCCCCCCCCCC,test,3
CCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCC1OC1CC,train,2
CCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,test,1
CCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,test,1
CCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,train,62
CCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCC,train,25
CCCCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CC=CC(O)CC,val,2
CCCCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC1OC1CCCCC,val,2
CCCCCCCCCCCCCCCCC=COCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCC1OC1CC,train,2
CCCCCCCCCCCCCCCCC=COCC(O)COP(=O)(O)OCCN,val,2
CCCCCCCCCCCCCCCCC=COCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCCCCCCCCCCCCCCC(=O)NC(C)C(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,val,2
CCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,3
CCCCCCCCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,2
CCCCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,3
CCCCCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)O,val,2
CCCCCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,3
CCCCCCCCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,2
CCCCCCCCCCCCCCCCCC(=O)NC(CCO)C(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O,train,2
CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,13
CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,110
CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC,val,24
CCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC,train,16
CCCCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,test,3
CCCCCCCCCCCCCCCCCC(=O)NC1CCOC1=O,test,2
CCCCCCCCCCCCCCCCCC(=O)NCC(=O)O,train,3
CCCCCCCCCCCCCCCCCC(=O)NCCCC(=O)O,train,3
CCCCCCCCCCCCCCCCCC(=O)NCCCCC,train,3
CCCCCCCCCCCCCCCCCC(=O)NCCCCCN,train,2
CCCCCCCCCCCCCCCCCC(=O)NCCCCN,val,4
CCCCCCCCCCCCCCCCCC(=O)NCCCCN=C(N)N,test,2
CCCCCCCCCCCCCCCCCC(=O)NCCO,train,8
CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12,val,3
CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,5
CCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]cn1,train,3
CCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,2
CCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1,train,2
CCCCCCCCCCCCCCCCCC(=O)NCCc1ccccc1,train,2
CCCCCCCCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCCCCCCCCCCC(=O)NCc1ccccc1,test,43
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,2
CCCCCCCCCCCCCCCCCC(=O)Nc1ccc(O)cc1,train,5
CCCCCCCCCCCCCCCCCC(=O)O,train,95
CCCCCCCCCCCCCCCCCC(=O)OC,test,4
CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,23
CCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,test,21
CCCCCCCCCCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,test,1
CCCCCCCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O,val,1
CCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,val,1
CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,train,2
CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(CO)CO,train,2
CCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,73
CCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCC,val,6
CCCCCCCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,6
CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN,train,4
CCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,173
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OCCN,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)OCC(N)C(=O)O,train,2
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O)OCC(N)C(=O)O,val,1
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,3
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,7
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,5
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)(O)OCCN,test,4
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,test,5
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,4
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CS(=O)(=O)O)C(O)C(O)C1O,train,3
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)O,test,4
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,20
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,2
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,64
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,149
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN(C)C,test,1
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,99
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,5
CCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,6
CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,3
CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O,train,1
CCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,2
CCCCCCCCCCCCCCCCCC(=O)OC1C(OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC)OC(C(=O)O)C(O)C1O,train,1
CCCCCCCCCCCCCCCCCC(=O)OC1C(OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC)OC(C(=O)O)C(O)C1O,train,1
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,train,3
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,train,2
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,22
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC32)C1,train,2
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)CCC(=O)O)CCC32)C1,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(=O)O,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC,val,29
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC,train,7
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC,train,4
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,13
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,23
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,test,2
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,21
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,115
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,test,31
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,108
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,49
CCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(CS(=O)(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC(O)C=CC(O)C=CC=CC=CC(O)CC=CCC=CC(C)O,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC=CCC=CCC=CC=CC(O)CC=CCC=CC(C)O,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC=CCC=CCC=CCC=CCC=CC=CC(O)CC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC1OC1CC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC(O)CCC(O)CCCC(O)CCCCCC,val,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC1C(O)CC(O)OC1C=CC(O)CCCCC,test,4
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC1C2CC(OO2)C1C=CC(CCCCC)OO,train,7
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC1C2CC(OO2)C1C=CC(O)CCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC(O)C=CC=CC=CC(O)C(C)O,test,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CC=CC(O)CCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC1OC1CCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CC=CC(O)CC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCC1OC1CC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC(O)C=CC(O)C(O)CCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCC=CC=CC(CCCCC)OO,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC,train,7
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCC(O)C=CC(O)C=CC=CC=CC(O)CC=CCC=CC(C)O,val,10
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCC(O)CC(O)C(O)C=CCC=CCC=CCC=CCCO,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC1OC1CC,train,3
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CC(C)O,train,2
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCC=CCC1C(O)CC(O)OC1C=CC(O)CCCCC,train,4
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCC=CCC1C2CC(OO2)C1C=CC(CCCCC)OO,test,4
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCC=CCC1C2CC(OO2)C1C=CC(O)CCCCC,train,2
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCC=CCC=CCC(O)C=CC=CC=CC(O)C(C)O,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCC=CCC=CCC=CCC=CCC1OC1CC,train,2
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,2
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC(O)C=CC(O)C(O)CCCCC,val,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CC=CC(CCCCC)OO,train,2
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCC=CCC(O)C(O)CCCCC,train,2
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCC(O)C(O)CCCCCC,val,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCC1OC1CCCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCCCC,val,5
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC1OC1CC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCC=CCC1C2CC(OO2)C1C=CC(CCCCC)OO,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCC(O)C=CC(O)C(O)CCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(O)CO)OC(=O)CCCCCCCCCCCCCCCCC,train,11
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC(O)C=CC(O)C=CC=CC=CC(O)CC=CCC=CC(C)O,train,16
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC(O)CC(O)C(O)C=CCC=CCC=CCC=CCCO,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CC=CC(O)CC=CCC=CC(C)O,train,15
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC1OC1CC,train,6
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CC(C)O,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCCCC,test,2
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC1C(O)CC(O)OC1C=CC(O)CCCCC,test,3
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC1C2CC(OO2)C1C=CC(CCCCC)OO,train,11
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC1C2CC(OO2)C1C=CC(O)CCCCC,train,15
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC1OC1CCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CC=CC(O)CC,train,2
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCC1OC1CC,test,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,test,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC(O)C=CC(O)C(O)CCCCC,test,5
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CC=CC(CCCCC)OO,train,10
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,2
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC(O)CCCCCC,train,2
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC,train,35
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC(O)C=CC(O)C=CC=CC=CC(O)CC=CCC=CC(C)O,train,5
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CC=CC(O)CC=CCC=CC(C)O,test,7
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC1OC1CC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC(O)C=CC=CC=CC(O)CC=CC=CC(O)CC,test,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC1C(O)CC(O)OC1C=CC(O)CCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC1C2CC(OO2)C1C=CC(CCCCC)OO,train,15
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CC=CC(O)CCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,2
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CC=CC(CCCCC)OO,train,17
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,train,16
CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,74
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC,val,39
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(OCC[N+](C)(C)C)C(=O)[O-],train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O,train,5
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,137
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,69
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(NC(=O)CCCCCCCCCCCCCCC)C(=O)O,train,3
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,10
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)COP(=O)(O)OCC(O)COC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,177
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,94
CCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)C=CC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(C)C(C)C)CCC43)C2)C(O)C(O)C1O,train,1
CCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O,test,4
CCCCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,train,4
CCCCCCCCCCCCCCCCCC(=O)OCCCC,train,5
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CC,train,1
CCCCCCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCC,train,1
CCCCCCCCCCCCCCCCCC(CCCCCCCC(=O)O)OC(=O)CCCC,train,1
CCCCCCCCCCCCCCCCCC(N)=O,train,3
CCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCC,test,9
CCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OCCN)NC(=O)CC(O)CCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC(O)CCCCCCCC(=O)O,val,3
CCCCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCCCCCCCCC=CCCC=CC(O)C(COP(=O)(O)OCCN)NC(=O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,test,2
CCCCCCCCCCCCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,3
CCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,3
CCCCCCCCCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,val,2
CCCCCCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,val,2
CCCCCCCCCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
CCCCCCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,test,3
CCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O,test,1
CCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCC,test,2
CCCCCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,val,2
CCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,3
CCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O,train,2
CCCCCCCCCCCCCCCCCCC(=O)NCCCC(=O)O,train,3
CCCCCCCCCCCCCCCCCCC(=O)NCCCCC,train,2
CCCCCCCCCCCCCCCCCCC(=O)NCCCCN,train,2
CCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,val,2
CCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,test,1
CCCCCCCCCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,1
CCCCCCCCCCCCCCCCCCC(=O)O,test,37
CCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,test,1
CCCCCCCCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O,test,1
CCCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,val,1
CCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,val,4
CCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC(O)CO,train,2
CCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,4
CCCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,7
CCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,test,1
CCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCCCCCCC)CCC4C3CC(Br)C2(Br)C1,train,20
CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,8
CCCCCCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,2
CCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,1
CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,test,2
CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,3
CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,test,4
CCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,37
CCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,val,1
CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,7
CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCC(O)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCCCCCC)OC(=O)CCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCC=CCC=CCCCCCOC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCCC,test,2
CCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCC=COCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,val,5
CCCCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCCCCCCCCCCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,val,3
CCCCCCCCCCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,val,2
CCCCCCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)O,val,2
CCCCCCCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,test,3
CCCCCCCCCCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,3
CCCCCCCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,8
CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,32
CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC,train,7
CCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,3
CCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O,train,2
CCCCCCCCCCCCCCCCCCCC(=O)NCCCC(=O)O,val,3
CCCCCCCCCCCCCCCCCCCC(=O)NCCCCC,train,2
CCCCCCCCCCCCCCCCCCCC(=O)NCCO,train,4
CCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12,train,1
CCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,2
CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCCCCCCCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,val,2
CCCCCCCCCCCCCCCCCCCC(=O)O,val,98
CCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,10
CCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,6
CCCCCCCCCCCCCCCCCCCC(=O)OC(CC=CCCCCCCCC(=O)O)CCCCCC,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCCC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,test,1
CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,13
CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)(O)OCCN,train,3
CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,6
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCC)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,val,1
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,val,1
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,4
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,2
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1OC(COC(C)=O)C(O)C(O)C1O,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,test,5
CCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,val,3
CCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,3
CCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)C=CC(C)C(C)C)CCC32)C1,test,1
CCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,test,1
CCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,14
CCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC,test,2
CCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,val,2
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,26
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,val,2
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,8
CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COCCC(C(=O)[O-])[N+](C)(C)C,val,2
CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,3
CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,18
CCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,85
CCCCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)C=CC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O,train,1
CCCCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O,val,1
CCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCCCCCC(O)C(=O)O,train,3
CCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)C(O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCC(OC(=O)CCCCCCC)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCC)C(=O)O,test,1
CCCCCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCC)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCC)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCC)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCCC)C(=O)O,test,1
CCCCCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCCCC)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCCCCC)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCCCCCC)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCCCCCCC)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC(OC(=O)CCCCCCCCCCCCCCCCC)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCC=CCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,test,1
CCCCCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCCCCCCCCCCCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,val,1
CCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,train,3
CCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,val,2
CCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,3
CCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,test,2
CCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O,val,1
CCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCC,train,4
CCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,test,2
CCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,3
CCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O,test,2
CCCCCCCCCCCCCCCCCCCCC(=O)NCCCC(=O)O,train,3
CCCCCCCCCCCCCCCCCCCCC(=O)NCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCC(=O)NCCCCN,train,2
CCCCCCCCCCCCCCCCCCCCC(=O)NCCS(=O)(=O)O,val,1
CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,3
CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,test,1
CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)cc1,train,1
CCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,2
CCCCCCCCCCCCCCCCCCCCC(=O)O,train,65
CCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)O,val,1
CCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,4
CCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,test,2
CCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,test,7
CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,30
CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,11
CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCCCCC(O)C(=O)O,train,4
CCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCC(OC(=O)CC)C(=O)O,val,1
CCCCCCCCCCCCCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCC=CCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,2
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,val,1
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O,test,1
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,25
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,88
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC,val,20
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCCCCCC,test,5
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC,train,8
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC(=O)O,train,3
CCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,2
CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccc(C(=O)O)cc1,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)O,train,90
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,4
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,3
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(C)=O)COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,3
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)(O)OCCN,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,1
CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(CC)C(C)C)CCC32)C1,test,1
CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,7
CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,10
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCC,train,10
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,6
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,6
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,val,9
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,52
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)C=CC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O,train,1
CCCCCCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O,train,2
CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,8
CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,test,10
CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCCCCCCCCC(O)C(=O)O,train,3
CCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCC(O)C(N)CO,train,1
CCCCCCCCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)CC(O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCC,test,1
CCCCCCCCCCCCCCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC,train,2
CCCCCCCCCCCCCCCCCCCCCCC,test,52
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,test,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,test,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,test,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,test,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,val,2
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,19
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCC,val,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC(=O)O,val,3
CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCN,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCO,train,3
CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,3
CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ccc(O)c(O)c1,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,90
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,val,2
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,test,5
CCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(C1)CC(O)C1C2CC(O)C2(C)C(C(C)CCC(=O)O)CCC12,train,1
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,2
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,val,2
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,8
CCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCCC(=O)O,test,1
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,test,16
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,36
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCC,val,2
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,12
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCC,train,8
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCC,train,7
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC,test,3
CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)O,train,6
CCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCC(OC(=O)CC)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCC(OC(=O)CCC)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)C,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C(=O)O)C(C)O,train,2
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(=O)O)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(C)C)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CC(N)=O)C(=O)O,val,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(=O)O)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCC(N)=O)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCC(=O)O)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCCN)C(=O)O,test,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCN)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCN=C(N)N)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCCNC(N)=O)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CCSC)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,31
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCC,train,9
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCC,test,2
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,95
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC,train,9
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCCCCCCCCCCCC,test,4
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,val,2
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)c(O)c1)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ccccc1)C(=O)O,test,2
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(Cc1ncc[nH]1)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCC(=O)O,train,3
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCCCN,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCO,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccc(O)cc12,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1c[nH]c2ccccc12,train,2
CCCCCCCCCCCCCCCCCCCCCCCC(=O)NCCc1ncc[nH]1,train,3
CCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,69
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,6
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCC,train,7
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCC,test,3
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COCCCCCCCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,test,19
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCC)COP(=O)(O)OCC(N)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,train,2
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCC(C)C(C)C)CCC32)C1,test,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,val,8
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCC,val,2
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,5
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,4
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(N)C(=O)O,train,8
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCC(O)CO,train,3
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)OCCN,train,5
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,61
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)C=CC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC1OC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCC(CC)C(C)C)CCC43)C2)C(O)C(O)C1O,test,3
CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCCC=CCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)O,train,4
CCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(O)C(N)CO,test,1
CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,test,6
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,86
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,1
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,3
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,val,7
CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,train,1
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCC,test,6
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)C(O)CCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)O,train,4
CCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,test,2
CCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCC,test,2
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,9
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCC,test,5
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,7
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCC,train,7
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,val,17
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C[N+](C)(C)C,train,5
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COC1OC(CO)C(O)C(O)C1O,test,2
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,7
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,test,2
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,3
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,test,32
CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCC,test,2
CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)O,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(CO)NC(=O)C(O)CCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,train,4
CCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC,train,4
CCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCC,val,1
CCCCCCCCCCCCCCCCCCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCC=CCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCC,train,3
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,10
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,val,1
CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)O,train,4
CCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(C)=O,test,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCC,val,85
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)C(O)CCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,17
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,11
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCC,val,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,train,4
CCCCCCCCCCCCCCCCCCCCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCC=CCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC,train,53
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,12
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,train,6
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)C(O)CCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,val,10
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC,train,4
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,test,3
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,test,9
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,train,9
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(O)CCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,test,8
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,train,6
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,train,7
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,7
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC,val,3
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCC,train,4
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,train,14
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC,test,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCC,val,3
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,9
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,train,5
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC,test,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,3
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,train,5
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,test,1
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O,val,3
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO,train,24
CCCCCCCCCCCCCCCCCCCCCCCCCCO,train,32
CCCCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCCCCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCO,val,20
CCCCCCCCCCCCCCCCCCCCCCOC(C)=O,train,1
CCCCCCCCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCC,test,6
CCCCCCCCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,10
CCCCCCCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)OCCN,train,1
CCCCCCCCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCCCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)OCC(O)CO,train,1
CCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1,train,4
CCCCCCCCCCCCCCCCCCCCOC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,2
CCCCCCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,7
CCCCCCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,test,11
CCCCCCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,train,6
CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,14
CCCCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)OCCN,train,2
CCCCCCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,4
CCCCCCCCCCCCCCCCCCCC[N+](C)(C)C,train,13
CCCCCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1,train,1
CCCCCCCCCCCCCCCCCCN,train,7
CCCCCCCCCCCCCCCCCCN(CCO)CCO,train,2
CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,train,4
CCCCCCCCCCCCCCCCCCOC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,5
CCCCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCC,val,16
CCCCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,13
CCCCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CC=CC(O)CCCCC,train,2
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,2
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCC(O)C=CC(O)C=CC=CC=CC(O)CC=CCC=CC(C)O,train,1
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC(O)C=CC(O)C(O)CCCCC,train,1
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,train,23
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CC=CC(O)CC,train,2
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC1OC1CCCCC,train,2
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,2
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,2
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,51
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O,train,1
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCCOCC(O)CO,val,4
CCCCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)OCCN,train,5
CCCCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,19
CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1,train,4
CCCCCCCCCCCCCCCCCCOS(=O)(=O)O,train,2
CCCCCCCCCCCCCCCCCC[N+](C)(C)C,train,13
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,train,20
CCCCCCCCCCCCCCCCCCc1ccc(C(=O)C=CC(=O)O)cc1,train,1
CCCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCC,test,3
CCCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC,val,1
CCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,test,2
CCCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCN(C)C,train,1
CCCCCCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1,train,9
CCCCCCCCCCCCCCCCOC(=O)C=Cc1ccc(O)c(OC)c1,test,1
CCCCCCCCCCCCCCCCOC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(CCCCCCCC)CCC32)C1,test,24
CCCCCCCCCCCCCCCCOC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,12
CCCCCCCCCCCCCCCCOC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C,train,24
CCCCCCCCCCCCCCCCOCC(C)(O)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCC,train,4
CCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,20
CCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCOCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,train,26
CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,8
CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,test,2
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CC=CC(O)CCCCC,train,2
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,train,2
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,1
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OC1C(O)C(O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCCC,test,1
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC(N)C(=O)O)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC1OC1CC,val,1
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC=CC(C)O,train,1
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC(O)C=CC(O)C(O)CCCCC,train,1
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCC,train,3
CCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC,train,5
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CC=CC(O)CC,train,1
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC=CCC=CCC=CCC=CCC=CCC1OC1CC,val,2
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CC=CC(O)CCCCC,train,1
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC1OC1CCCCC,train,1
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CC=CC(O)CC,train,1
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCC1OC1CC,test,1
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCC(O)CC,test,1
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCCCCCO,train,1
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC(=O)O,train,2
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC=CC=CC(O)CCCCC,train,2
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,test,23
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCC,val,6
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,44
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O,train,8
CCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCCCCCCCCCC,train,23
CCCCCCCCCCCCCCCCOCC(O)COP(=O)(O)OCCN,val,1
CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,val,30
CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,val,7
CCCCCCCCCCCCCCCCOS(=O)(=O)O,train,3
CCCCCCCCCCCCCCCC[N+](C)(C)C,train,17
CCCCCCCCCCCCCCCC[N+](C)(C)CC,train,14
CCCCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCCCC,train,11
CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,train,9
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,train,20
CCCCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC,train,10
CCCCCCCCCCCCCCCC[n+]1ccccc1,train,4
CCCCCCCCCCCCCCCCn1cc[cH+]cc1,train,12
CCCCCCCCCCCCCCCCn1cc[n+](Cc2ccccc2)c1C,train,4
CCCCCCCCCCCCCCCOC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCCCCCOCC(CO)OC(=O)CCCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC,train,2
CCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1,train,2
CCCCCCCCCCCCCCCc1cc(OC2OC(C(=O)O)C(O)C(O)C2O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1,train,1
CCCCCCCCCCCCCCCc1ccc(C(=O)O)c(O)c1,test,1
CCCCCCCCCCCCCCCc1ccc(C(=O)O)c(OC(C)=O)c1,test,1
CCCCCCCCCCCCCCCc1ccc(C(=O)O)c(OC)c1,train,1
CCCCCCCCCCCCCCCc1cccc(O)c1,test,1
CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)Nc1ccccc1,train,1
CCCCCCCCCCCCCCCc1cccc(O)c1C(=O)O,train,6
CCCCCCCCCCCCCCCc1cccc(O)c1O,val,8
CCCCCCCCCCCCCCCc1cccc(OC(C)(C)C(=O)O)c1,test,2
CCCCCCCCCCCCCCCc1cccc(OC(C)=O)c1C(=O)O,train,2
CCCCCCCCCCCCCCCc1cccc(OC)c1C(=O)O,train,1
CCCCCCCCCCCCCCCc1cccc(OCC(=O)O)c1,train,1
CCCCCCCCCCCCCCCc1cccc(OCC)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,train,5
CCCCCCCCCCCCCCN,train,1
CCCCCCCCCCCCCCN(C)C,val,17
CCCCCCCCCCCCCCN(CCO)CCO,train,10
CCCCCCCCCCCCCCNC(=O)C[N+](C)(C)Cc1ccccc1,train,10
CCCCCCCCCCCCCCOC(CO)COP(=O)([O-])OCC[N+](C)(C)C,train,1
CCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)OC(=O)CCCCCCCCCCCCC,train,1
CCCCCCCCCCCCCCOS(=O)(=O)O,train,8
CCCCCCCCCCCCCC[N+](C)(C)C,train,17
CCCCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCCCC,train,11
CCCCCCCCCCCCCC[N+](C)(C)CCNC(=O)CCCCCCCCCCC,train,13
CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,train,14
CCCCCCCCCCCCCC[N+](C)(C)[O-],train,9
CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC,val,11
CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC,train,10
CCCCCCCCCCCCCN1CC(C)OC(C)C1,test,12
CCCCCCCCCCCCCc1cc(=O)c2ccccc2n1C,train,7
CCCCCCCCCCCCCc1cccc(O)c1C(=O)O,train,11
CCCCCCCCCCCCN,val,24
CCCCCCCCCCCCN(C)C,train,2
CCCCCCCCCCCCN(CCO)CCO,train,14
CCCCCCCCCCCCN1CCCC1=O,train,7
CCCCCCCCCCCCN1CCCCCC1=O,val,9
CCCCCCCCCCCCN1CCOCC1,train,3
CCCCCCCCCCCCN=C(N)N,train,6
CCCCCCCCCCCCNC,train,5
CCCCCCCCCCCCNC(=O)NC1CCCCC1,train,5
CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC,val,5
CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,train,24
CCCCCCCCCCCCOC1OC(C)C(OC(C)=O)C(OC2OC(C)C(OC(C)=O)C(OC3OC(C)C(OC(C)=O)C(O)C3O)C2OC(C)=O)C1O,train,2
CCCCCCCCCCCCOC1OC(C)C(OC2OC(C)C(OC(C)=O)C(OC3OC(C)C(OC(C)=O)C(OC4OC(C)C(OC(C)=O)C(O)C4O)C3OC(C)=O)C2O)C(O)C1O,train,3
CCCCCCCCCCCCOC1OC(C)C(OC2OC(C)C(OC(C)=O)C(OC3OC(C)C(OC(C)=O)C(OC4OC(C)C(OC(C)=O)C(OC(C)=O)C4O)C3OC(C)=O)C2O)C(O)C1O,train,1
CCCCCCCCCCCCOC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,train,18
CCCCCCCCCCCCOCCOCCOCCO,train,5
CCCCCCCCCCCCOCCOCCOCCOCCO,train,7
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,train,5
CCCCCCCCCCCCOCCOS(=O)(=O)O,train,1
CCCCCCCCCCCCOCC[N+](C)(C)Cc1ccccc1,train,14
CCCCCCCCCCCCOP(=O)(O)O,train,6
CCCCCCCCCCCCOS(=O)(=O)O,train,16
CCCCCCCCCCCCOc1ccc(C(=O)O)cc1,test,3
CCCCCCCCCCCC[N+](C)(C)C,test,14
CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC,train,13
CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,train,19
CCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,train,18
CCCCCCCCCCCC[N+](C)(C)[O-],train,12
CCCCCCCCCCCCc1c(O)cc(CC(C)C)oc1=O,train,1
CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2nncs2)cc1,train,10
CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1,train,1
CCCCCCCCCCCSCC(=O)O,val,7
CCCCCCCCCCCc1c(O)cc(O)cc1C(=O)OC(CCC)CCCCCCCc1cc(OS(=O)(=O)O)cc(OS(=O)(=O)O)c1,train,16
CCCCCCCCCCCc1cc(=O)c2ccccc2[nH]1,test,1
CCCCCCCCCCCc1cc(=O)c2ccccc2n1C,train,9
CCCCCCCCCCCc1cc(O)cc(O)c1,train,4
CCCCCCCCCCCc1cccc(O)c1C(=O)O,train,1
CCCCCCCCCCN,train,7
CCCCCCCCCCN(C)C,test,2
CCCCCCCCCCN=CC12CCC(OC3CC(O)C(O)C(C)O3)CC1(O)CCC1C2CCC2(C)C(C3=CC(=O)OC3)CCC12O,train,39
CCCCCCCCCCNCCSSCc1ccc(Cl)cc1,train,1
CCCCCCCCCCOC(=O)c1ccccc1C(=O)O,train,25
CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC,train,4
CCCCCCCCCCOC1OC(CO)C(O)C(O)C1O,train,3
CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC,train,5
CCCCCCCCCCS(=O)(=O)O,train,9
CCCCCCCCCC[N+](C)(C)CCCCCCCC,train,12
CCCCCCCCCC[N+](C)(C)CCCCCCCCCC,train,13
CCCCCCCCCC[N+](C)(C)Cc1ccccc1,train,15
CCCCCCCCCC[N+](C)(C)[O-],val,5
CCCCCCCCCCc1c(O)cc(CC(C)C)oc1=O,train,1
CCCCCCCCCCc1ccccc1S(=O)(=O)O,train,1
CCCCCCCCCCn1c(C)c(C(=O)OCC)c2cc(O)ccc21,train,4
CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC,train,3
CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1,train,3
CCCCCCCCCSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1,train,3
CCCCCCCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21,train,5
CCCCCCCCCc1[nH]c2ccccc2c(=O)c1C,train,1
CCCCCCCCCc1[nH]c2ccccc2c(=O)c1O,train,1
CCCCCCCCCc1c(C)c(O)c2ccccc2[n+]1[O-],train,1
CCCCCCCCCc1c(OC2OC(CO)C(O)C(O)C2O)c(O)cc(O)c1OC1OC(CO)C(O)C(O)C1O,val,24
CCCCCCCCCc1cc(=O)c2ccccc2[nH]1,test,2
CCCCCCCCCc1cc(=O)c2ccccc2n1C,train,5
CCCCCCCCCc1cc(O)cc(O)c1C(C)=O,train,1
CCCCCCCCCc1ccc(O)cc1,train,3
CCCCCCCCCc1ccc(OCC(=O)O)cc1,train,2
CCCCCCCCCc1cccc(O)c1C(=O)O,train,1
CCCCCCCCN,val,5
CCCCCCCCN1CCCC1=O,test,22
CCCCCCCCNC,train,3
CCCCCCCCNC(O)CCc1ccc(O)c(OC)c1,train,2
CCCCCCCCNCCCCCCCC,test,4
CCCCCCCCNc1cc(=O)[nH]c(=O)[nH]1,train,9
CCCCCCCCO,val,1
CCCCCCCCOC(=O)C(O)CCC(=O)O,train,10
CCCCCCCCOC(=O)C=CC(=O)OCCCCCCCC,train,3
CCCCCCCCOC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,train,6
CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,train,23
CCCCCCCCOC(=O)c1ccc(O)cc1,train,6
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,train,18
CCCCCCCCOC1OC(CO)C(O)C(O)C1O,val,2
CCCCCCCCOC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O,train,13
CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OCCCCCCCC,train,2
CCCCCCCCOCCCN,train,5
CCCCCCCCOCCNC(=O)c1cc(OC)c(OC)c(OC)c1,train,5
CCCCCCCCOS(=O)(=O)O,train,12
CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1,train,24
CCCCCCCCOc1ccc(C2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1,train,11
CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1,train,8
CCCCCCCCP(=O)(CCCCCCCC)CCCCCCCC,train,15
CCCCCCCCP(=O)(O)O,train,10
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1,train,8
CCCCCCCC[N+](C)(C)CCCCCCCC,val,14
CCCCCCCC[N+](C)(C)Cc1ccccc1,train,14
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC,train,1
CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,train,13
CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,train,10
CCCCCCCCc1c(O)cc(CC(C)C)oc1=O,train,1
CCCCCCCCc1cc(O)c2ccccc2[n+]1[O-],train,1
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1,train,24
CCCCCCCCc1ccc(O)cc1,val,5
CCCCCCCCc1ccc(S(=O)(=O)O)cc1,train,7
CCCCCCCCn1cc[n+](C)c1,train,15
CCCCCCCCn1sc(Cl)c(Cl)c1=O,test,16
CCCCCCCCn1sccc1=O,train,31
CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1,train,11
CCCCCCCOC(=O)C1C(C)=NC(=O)NC1c1cc(Br)c(O)c(OC)c1,train,3
CCCCCCCOC(=O)c1ccc(O)cc1,train,5
CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC,train,3
CCCCCCCOc1ccc(CCC(N)(CO)CO)cc1C(F)(F)F,train,6
CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1,test,5
CCCCCCC[N+](CCCCCCC)(CCCCCCC)CCCCCCC,train,13
CCCCCCCc1[nH]c2ccccc2c(=O)c1C,train,1
CCCCCCCc1[nH]c2ccccc2c(=O)c1O,train,2
CCCCCCCc1c(C(=O)O)c(O)cc2oc3cc(OC)cc(C)c3c12,test,1
CCCCCCCc1c(C(=O)O)c(OC)cc2oc3cc(OC)cc(C)c3c12,train,1
CCCCCCCc1c(Oc2cc(OC)cc(C)c2C(=O)O)c(O)cc(O)c1C(=O)O,val,1
CCCCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(C)cc(OC)cc1O2,train,1
CCCCCCCc1cc(=O)c(CCCCCC)c(O)o1,train,1
CCCCCCCc1cc(=O)c2ccccc2[nH]1,train,2
CCCCCCCc1cc(=O)c2ccccc2n1O,train,10
CCCCCCCc1cc(O)c2ccccc2[n+]1[O-],train,5
CCCCCCCc1cc(OC(=O)c2c(C)cc(OC)cc2O)cc(O)c1C(=O)O,val,5
CCCCCCCc1cc(OC(=O)c2c(CCCCC)cc(OC)cc2OC)cc(O)c1C(=O)O,val,1
CCCCCCCc1cc(OC(=O)c2c(CCCCC)cc(OC)cc2OC)cc(OC)c1C(=O)O,train,1
CCCCCCCc1cc(OC(=O)c2c(CCCCC)cc(OC)cc2OC)cc(OC)c1C(=O)OC,train,1
CCCCCCCc1cc(OC(=O)c2c(CCCCCCC)cc(OC)cc2OC)cc(O)c1C(=O)O,train,1
CCCCCCCc1cc(OC(=O)c2c(CCCCCCC)cc(OC)cc2OC)cc(OC)c1C(=O)O,train,1
CCCCCCCc1cc(OC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CCCCC)cc(OC)c1C(=O)O,train,1
CCCCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CC(=O)CCCCC)cc(O)c1C(=O)O,train,1
CCCCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CC(=O)CCCCC)cc(OC)c1C(=O)O,train,1
CCCCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CCCCC)cc(O)c1C(=O)O,train,1
CCCCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CCCCC)cc(OC)c1C(=O)O,test,1
CCCCCCCc1cc(OC)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1,train,1
CCCCCCCc1cc(OC)cc(O)c1C(=O)Oc1cc(CCCCC)c(C(=O)O)c(OC)c1,train,1
CCCCCCCc1cc(OC)cc(O)c1C(=O)Oc1cc(CCCCCCC)c(C(=O)O)c(OC)c1,train,1
CCCCCCCc1cc(OC)cc(O)c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1,train,1
CCCCCCCc1cc(OC)cc(OC)c1C(=O)Oc1cc(CCCCC)c(C(=O)OC)c(OC)c1,train,1
CCCCCCCc1cc(OC)cc(OC)c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1,train,1
CCCCCCCc1cc(OC)cc(Oc2cc(O)c(C(=O)O)c(CCCCCCC)c2OC)c1C(=O)O,val,1
CCCCCCCc1cc2cc(OC)cc(O)c2c(=O)o1,train,1
CCCCCCCc1ccc(CCc2cccc(O)c2C(=O)O)cc1,train,5
CCCCCCCc1nc(CCC(=O)N=CC(=O)NC(C)C(=O)O)cs1,val,1
CCCCCCCc1nc(CCC(=O)N=CC(=O)NC(CO)C(=O)O)cs1,train,1
CCCCCCCc1nc(CCC(=O)N=CC(=O)O)cs1,train,1
CCCCCCN,train,8
CCCCCCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCCC)Oc2ccccc21,val,4
CCCCCCN=C(N)NCc1ccccc1,train,4
CCCCCCNC(=O)Cc1sc(Nc2ccc(Cl)cc2)nc1O,train,8
CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,train,1
CCCCCCNCCCCCC,val,3
CCCCCCNc1nc(Cl)nc(NC(C)(C)CO)n1,train,5
CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC,train,24
CCCCCCOC(=O)CCC,train,4
CCCCCCOC(=O)CCC(=O)CN,train,8
CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC,train,3
CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4ccccn4)ccc3n2C)cc1,train,10
CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,train,20
CCCCCCOC(=O)c1cc(=O)c(O)c2c(O)c(O)c(OC)cc2c1,train,11
CCCCCCOC(=O)c1cc(O)c(O)c(O)c1,train,5
CCCCCCOC(=O)c1ccc(C(=O)OCCCCCC)c(C(=O)OCCCCCC)c1,train,11
CCCCCCOC(=O)c1ccc(O)cc1,train,5
CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,train,12
CCCCCCOC(=O)c1ccccc1C(=O)c1ccc(N(CC)CC)cc1O,train,2
CCCCCCOC(=O)c1ccccc1NC(=O)c1c(O)[nH]c2ccccc2c1=O,train,6
CCCCCCOC(C)c1c(C)c2[nH]c1=Cc1[nH]c(c(CC)c1C)C=c1[nH]c3c(c1C)C(=O)CC=3C1=C(CCC(=O)O)C(C)C(=N1)C=2,train,6
CCCCCCOC(C)c1c2[nH]c(c1C)C=C1N=C(C3=CC(=O)c4c3[nH]c(c4C)C=c3[nH]c(c(C)c3CC)=C2)C(CCC(=O)O)C1C,test,5
CCCCCCOC(C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)n2)c1OC,train,12
CCCCCCOC1OC(CO)C(O)C(O)C1O,train,1
CCCCCCOCCOCCO,test,3
CCCCCCOc1cc(C)c(O)c(C)c1C,train,2
CCCCCCOc1cc2c(cc1N(C)c1ncc(C(=O)O)cn1)C(C)(C)CCC2(C)C,val,1
CCCCCCOc1ccc(N)cc1,train,7
CCCCCCOc1ccccc1C(N)=O,val,8
CCCCCCOc1nsnc1C1=CCCN(C)C1,train,4
CCCCCCS(=O)(=O)NC(=O)c1ccc(CSCc2ccc(-c3ccccc3)cc2)cc1,train,5
CCCCCCSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O,train,22
CCCCCCSc1nnc2c(n1)[nH]c1ccc(CC)cc12,train,5
CCCCCC[N+](C)(C)Cc1ccccc1,val,14
CCCCCC[N+](CCCCCC)(CCCCCC)CCCCCC,train,14
CCCCCC[n+]1ccccc1C=Cc1ccc2c(c1)OCO2,test,2
CCCCCCc1c(O)cc(CC(C)C)oc1=O,train,1
CCCCCCc1c(O)cc(CCC)cc1O,train,1
CCCCCCc1ccc(C(C)=NNC(=O)c2[nH]nc3c2CCC3)cc1,train,10
CCCCCCc1ccc(N)cc1,train,7
CCCCCCc1ccc(O)cc1O,val,7
CCCCCCn1c(O)c(N=NC(=O)c2ccccc2)c2ccccc21,train,3
CCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21,val,1
CCCCCCn1cc(C(=O)c2cccc3ccccc23)cc1-c1ccccc1,train,1
CCCCCCn1cc[n+](C)c1,train,9
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O,train,15
CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,train,10
CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,train,9
CCCCCN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21,train,5
CCCCCN=C(N)NN=Cc1c[nH]c2ccc(OC)cc12,train,12
CCCCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1,train,13
CCCCCNC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,test,14
CCCCCNc1c2c(nc3ccccc13)CC(C)(C)CC2=O,train,4
CCCCCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Cl)c(O)c(OC)c1,train,4
CCCCCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2C1c1cc(Cl)c(O)c(OC)c1,train,7
CCCCCOC(=O)C1=C(C)N=C2CCCC(=O)C2C1c1cc(Br)c(O)c(OC)c1,train,7
CCCCCOC(=O)C1=C(C)N=C2CCCC(=O)C2C1c1cc(Cl)c(O)c(OC)c1,test,7
CCCCCOC(=O)C1C(C)=NC(=S)NC1c1ccccc1OCCC,train,5
CCCCCOC(=O)COc1ccc2c(=O)c(-c3ccccc3OC)coc2c1,train,5
CCCCCOC(=O)CSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C,train,5
CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F,train,67
CCCCCOC(=O)c1ccccc1C(=O)OCCCCC,train,9
CCCCCOC(=O)c1ccco1,val,3
CCCCCOC1CCC(NC(=O)c2cnn3c(C)cc(C)nc23)CC1,train,2
CCCCCOP(=O)(OCCCCC)OCCCCC,test,6
CCCCCOc1ccc(CSc2n[nH]c(CC)n2)cc1,train,10
CCCCCOc1ccc(NC(=O)C(=O)NCc2ccc(OC)cc2)cc1,train,1
CCCCCOc1cccc(C=CC23NC(=O)CCN2c2ccccc2C3(C)C)c1,train,31
CCCCCOc1ccccc1C(=CSC)n1ccnc1,train,9
CCCCCOc1nc(N)nc2nc(SCC(=O)c3ccccc3)cnc12,test,5
CCCCCSc1nnc2n(-c3ccccc3)c(=O)c3c(C)c(C)sc3n12,train,5
CCCCC[N+](CCCC)(CCCC)CCCC,val,14
CCCCC[N+](CCCCC)(CCCCC)CCCCC,train,13
CCCCCc1c(C(=O)O)c(O)cc2oc3cc(OC)cc(CCC)c3c12,train,7
CCCCCc1c(C)nn(-c2nc(CC(=O)Nc3nc4ccccc4[nH]3)cs2)c1C,train,5
CCCCCc1c(CC=C(C)C)c(OC)c(CC=C(C)C)c(O)c1C(=O)O,train,20
CCCCCc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O,train,1
CCCCCc1c(Oc2cc(O)cc(CCC(=O)CC)c2C(=O)OC)c(OC)cc(O)c1C(=O)O,train,1
CCCCCc1c(Oc2cc(O)cc(CCC)c2C(=O)OC)c(OC)cc(O)c1C(=O)O,train,1
CCCCCc1c(Oc2cc(OC)cc3c2C(=O)OC3(O)CCCC)c(O)cc(O)c1C(=O)O,train,4
CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(CC(=O)CCC)cc(OC)cc1O2,train,1
CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(CCC)cc(OC)cc1O2,train,1
CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CC)O2,train,1
CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCC(C)=O)O2,train,1
CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2,train,27
CCCCCc1c2c(cc(O)c1C(=O)OC)OC(=O)c1c(cc(O)cc1C(=O)CCCC)O2,train,1
CCCCCc1cc(O)c(CC=C(C)C)c(O)c1CC=C(C)C,train,18
CCCCCc1cc(O)c(CC=C(C)C)c(OC)c1,train,14
CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1,train,4
CCCCCc1cc(O)c(CC=C(C)CCC=C(C)C)c(O)c1C(=O)O,train,4
CCCCCc1cc(O)c(CCCC)c(O)c1,train,1
CCCCCc1cc(O)c(OC(=O)c2c(CCC)cc(O)cc2OC)c(O)c1C(=O)O,train,1
CCCCCc1cc(O)c(OC(=O)c2c(CCC)cc(OC)cc2OC)c(O)c1C(=O)O,val,7
CCCCCc1cc(O)c(OC(=O)c2c(O)cc(OC)cc2CCC)c(O)c1C(=O)O,train,1
CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C(=O)O)=CC21,val,1
CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21,train,32
CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2,train,4
CCCCCc1cc(O)c2c(c1)OC(C)(CCC=C(C)C)C=C2,train,4
CCCCCc1cc(O)cc(O)c1,train,2
CCCCCc1cc(O)cc(O)c1C(=O)O,train,4
CCCCCc1cc(O)cc(O)c1C(=O)Oc1c(OC)cc(CCCCC)c(C(=O)O)c1O,train,1
CCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(CCC)cc(OC)c1,train,1
CCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(CCCCC)c(C(=O)O)c(OC)c1,test,1
CCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(O)c(C(=O)O)c(CCC)c1,train,1
CCCCCc1cc(O)cc(O)c1C(=O)Oc1cc(O)cc(CCC)c1,train,1
CCCCCc1cc(O)cc(O)c1Oc1cc(O)cc2c1C(=O)OC2(CCCC)OC,train,1
CCCCCc1cc(O)cc(O)c1Oc1cc(O)cc2c1C(=O)OC2(O)CCCC,train,1
CCCCCc1cc(O)cc(OC(=O)c2c(O)cc(O)cc2CCCCC)c1,train,1
CCCCCc1cc(O)cc(OC(=O)c2c(O)cc(OC)cc2CCCCC)c1,train,1
CCCCCc1cc(O)cc(OC)c1C(=O)Oc1c(O)cc(CCCCC)c(C(=O)O)c1O,val,3
CCCCCc1cc(O)cc(Oc2c(OC)cc(O)c(C(=O)O)c2CCCCC)c1C(=O)OC,train,1
CCCCCc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2,train,1
CCCCCc1cc(O)cc2c1Oc1cc(O)cc(C(=O)CCCC)c1C(=O)O2,train,1
CCCCCc1cc(OC(=O)c2c(C)cc(OC)cc2O)cc(O)c1C(=O)O,train,1
CCCCCc1cc(OC(=O)c2c(CC(=O)CCC)cc(OC)cc2OC)cc(O)c1C(=O)O,val,1
CCCCCc1cc(OC(=O)c2c(CCC)cc(O)cc2OC)cc(O)c1C(=O)O,train,1
CCCCCc1cc(OC(=O)c2c(CCC)cc(OC)c(Cl)c2O)cc(O)c1C(=O)O,test,1
CCCCCc1cc(OC(=O)c2c(CCC)cc(OC)cc2OC)cc(O)c1C(=O)O,test,1
CCCCCc1cc(OC(=O)c2c(CCC)cc(OC)cc2OC)cc(O)c1C(=O)OC,train,1
CCCCCc1cc(OC(=O)c2c(CCC)cc(OC)cc2OC)cc(OC)c1C(=O)O,train,1
CCCCCc1cc(OC(=O)c2c(CCC)cc(OC)cc2OC)cc(OC)c1C(=O)OC,train,1
CCCCCc1cc(OC(=O)c2c(CCCCC)cc(O)cc2OC)cc(O)c1C(=O)O,train,1
CCCCCc1cc(OC(=O)c2c(CCCCC)cc(O)cc2OC)cc(OC)c1C(=O)O,train,1
CCCCCc1cc(OC(=O)c2c(CCCCC)cc(OC)c(Cl)c2O)cc(O)c1C(=O)O,train,1
CCCCCc1cc(OC(=O)c2c(CCCCC)cc(OC)cc2OC)cc(O)c1C(=O)O,train,1
CCCCCc1cc(OC(=O)c2c(CCCCC)cc(OC)cc2OC)cc(O)c1C(=O)OC,train,1
CCCCCc1cc(OC(=O)c2c(CCCCC)cc(OC)cc2OC)cc(OC)c1C(=O)O,train,8
CCCCCc1cc(OC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CCC)cc(OC)c1C(=O)O,train,1
CCCCCc1cc(OC(=O)c2c(O)c(Cl)c(O)c(Cl)c2CCCCC)cc(OC)c1C(=O)O,train,2
CCCCCc1cc(OC(=O)c2c(O)cc(O)c(Cl)c2CCCCC)cc(OC)c1C(=O)O,train,1
CCCCCc1cc(OC(=O)c2c(O)cc(O)cc2CC(=O)CCC)cc(O)c1C(=O)O,val,1
CCCCCc1cc(OC(=O)c2c(O)cc(O)cc2CCC(=O)CC)cc(O)c1C(=O)O,train,1
CCCCCc1cc(OC(=O)c2c(O)cc(O)cc2CCC)cc(O)c1C(=O)O,train,1
CCCCCc1cc(OC(=O)c2c(O)cc(O)cc2CCCCC)cc(O)c1C(=O)O,train,6
CCCCCc1cc(OC(=O)c2c(O)cc(O)cc2CCCCC)cc(OC(=O)c2c(O)cc(O)cc2CCCCC)c1,test,1
CCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CC(=O)CCC)cc(O)c1C(=O)O,train,6
CCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CC(=O)CCC)cc(OC)c1C(=O)O,train,1
CCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CCC(=O)CC)cc(O)c1C(=O)O,train,9
CCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CCC)cc(O)c1C(=O)O,train,3
CCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CCC)cc(OC(=O)c2c(O)cc(O)cc2CCCCC)c1,train,1
CCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CCC)cc(OC(=O)c2c(O)cc(OC)cc2CCC)c1,val,1
CCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CCC)cc(OC)c1C(=O)O,train,1
CCCCCc1cc(OC(=O)c2c(O)cc(OC)cc2CCCCC)cc(O)c1C(=O)O,train,3
CCCCCc1cc(OC)c(CC=C(C)C)c(O)c1C(=O)O,train,7
CCCCCc1cc(OC)c(O)c2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2,train,4
CCCCCc1cc(OC)c(OC(=O)c2c(CCC)cc(O)cc2OC)c(O)c1C(=O)O,train,1
CCCCCc1cc(OC)c(OC(=O)c2c(CCC)cc(OC)cc2OC)c(O)c1C(=O)O,train,1
CCCCCc1cc(OC)c(OC(=O)c2c(O)cc(O)cc2CCC)c(O)c1C(=O)O,train,1
CCCCCc1cc(OC)c(OC(=O)c2c(O)cc(OC)cc2CCC)c(O)c1C(=O)O,train,1
CCCCCc1cc(OC)c(OC)c2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2,train,4
CCCCCc1cc(OC)cc(O)c1C(=O)O,train,4
CCCCCc1cc(OC)cc(O)c1C(=O)Oc1c(O)cc(CCCCC)c(C(=O)O)c1OC,train,1
CCCCCc1cc(OC)cc(O)c1C(=O)Oc1c(OC)cc(CCCCC)c(C(=O)O)c1O,train,1
CCCCCc1cc(OC)cc(O)c1C(=O)Oc1cc(CCC)c(C(=O)O)c(OC)c1,train,1
CCCCCc1cc(OC)cc(O)c1C(=O)Oc1cc(O)c(C(=O)O)c(CCC)c1,train,5
CCCCCc1cc(OC)cc(OC)c1C(=O)Oc1c(O)cc(CCC)c(C(=O)O)c1O,train,1
CCCCCc1cc(OC)cc(OC)c1C(=O)Oc1c(O)cc(CCCCC)c(C(=O)O)c1O,val,1
CCCCCc1cc(OC)cc(OC)c1C(=O)Oc1c(O)cc(O)c(C(=O)O)c1CCCCC,train,1
CCCCCc1cc(OC)cc(OC)c1C(=O)Oc1c(OC)cc(CCCCC)c(C(=O)O)c1O,train,1
CCCCCc1cc(OC)cc(OC)c1C(=O)Oc1cc(CCC)c(C(=O)O)c(OC)c1,train,1
CCCCCc1cc(OC)cc(OC)c1C(=O)Oc1cc(O)c(C(=O)O)c(CCC)c1,train,1
CCCCCc1cc(OC)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCCCC)c1O2,train,1
CCCCCc1cc(OC)cc2oc3cc(O)c(C(=O)O)c(CCC)c3c12,train,1
CCCCCc1cc(OC)cc2oc3cc(O)c(C(=O)O)c(CCCCC)c3c12,train,1
CCCCCc1cc2cc(O)cc(O)c2c(=O)o1,train,8
CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)c(C(=O)O)c3CCCCC)c2c(=O)o1,val,13
CCCCCc1cc2cc(O)cc(Oc3c(O)cc(O)cc3CCCCC)c2c(=O)o1,train,14
CCCCCc1cc2cc(OC)cc(OC)c2c(=O)o1,test,1
CCCCCc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1,train,9
CCCCCc1ccc(N)cc1,test,7
CCCCCc1cccc(=O)o1,train,12
CCCCCc1nc(N)c(C#N)c(-c2ccco2)c1CCCC,train,5
CCCCCc1oc(CCC(=O)O)c(C)c1C,train,1
CCCCCn1c(=O)[nH]c(=O)c2[nH]c(Cl)nc21,train,5
CCCCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21,train,1
CCCCCn1c(SCC#N)nc2cc(C(=O)N3CCc4ccccc4C3)ccc2c1=O,train,5
CCCCCn1cc(C(=O)Cc2ccc(OC)cc2)c2ccccc21,train,1
CCCCCn1cc(C(=O)Cc2ccccc2C)c2ccccc21,val,1
CCCCCn1cc(C(=O)Nc2ccc3ccccc3c2)c2ccccc21,train,3
CCCCCn1cc(C(=O)Nc2cccc3ccccc23)c2ccccc21,train,4
CCCCCn1cc(C(=O)c2ccc(CC)c3ccccc23)c2ccccc21,train,1
CCCCCn1cc(C(=O)c2ccc(Cl)c3ccccc23)c2ccccc21,train,1
CCCCCn1cc(C(=O)c2ccc(OC)c3ccccc23)c2ccccc21,train,1
CCCCCn1cc(C(=O)c2ccc(OC)cc2)c2ccccc21,test,1
CCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21,test,14
CCCCCn1nc(C)c(C=NNC(=O)CC2NCCNC2=O)c1C,train,4
CCCCN,train,1
CCCCN(C(=O)CC)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1,train,1
CCCCN(C(=O)CC)C(C(=O)NC1CCCCC1)c1cccnc1,train,1
CCCCN(C(=O)CC)C(C(=O)NCc1ccccc1)c1ccc(OC)cc1,train,1
CCCCN(C(=O)CC)C(C(=O)NCc1ccccc1)c1cccnc1,test,1
CCCCN(C(=O)CC)C(CC)C(=O)NC1CCCCC1,train,1
CCCCN(C(=O)CC)C(CC)C(=O)NCc1ccccc1,val,1
CCCCN(C(=O)CCC(C)C)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1,train,1
CCCCN(C(=O)CCC(C)C)C(C(=O)NC1CCCCC1)c1cccnc1,train,1
CCCCN(C(=O)CCC(C)C)C(C(=O)NCc1ccccc1)c1ccc(OC)cc1,train,1
CCCCN(C(=O)CCC(C)C)C(C(=O)NCc1ccccc1)c1cccnc1,train,1
CCCCN(C(=O)CCC(C)C)C(CC)C(=O)NC1CCCCC1,train,1
CCCCN(C(=O)CCC(C)C)C(CC)C(=O)NCc1ccccc1,train,1
CCCCN(C(=O)CCC)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1,train,1
CCCCN(C(=O)CCC)C(C(=O)NC1CCCCC1)c1cccnc1,train,1
CCCCN(C(=O)CCC)C(C(=O)NCc1ccccc1)c1ccc(OC)cc1,train,1
CCCCN(C(=O)CCC)C(C(=O)NCc1ccccc1)c1cccnc1,train,1
CCCCN(C(=O)CCC)C(CC)C(=O)NC1CCCCC1,train,1
CCCCN(C(=O)CCC)C(CC)C(=O)NCc1ccccc1,train,1
CCCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C1=CC2CCC(C1)N2C,train,2
CCCCN(C(=O)c1cc2nc(C)ccc2o1)c1ccccc1,test,5
CCCCN(C(C)=O)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1,train,1
CCCCN(C(C)=O)C(C(=O)NC1CCCCC1)c1cccnc1,train,1
CCCCN(C(C)=O)C(C(=O)NCc1ccccc1)c1ccc(OC)cc1,train,1
CCCCN(C(C)=O)C(C(=O)NCc1ccccc1)c1cccnc1,train,1
CCCCN(C(C)=O)C(CC)C(=O)NC1CCCCC1,train,1
CCCCN(C(C)=O)C(CC)C(=O)NCc1ccccc1,train,1
CCCCN(C)C(=O)Cn1c(CN(C)C(=O)c2ccco2)nc2ccccc21,val,5
CCCCN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,test,47
CCCCN(C)C(=O)c1nc(-c2ccnc(N3CCCCC3)c2)no1,train,5
CCCCN(C)Cc1c(O)ccc2c1OC(=Cc1cc(OC)ccc1OC)C2=O,train,61
CCCCN(C)S(=O)(=O)c1c(C)nn(-c2ccc(-c3ccccc3)nn2)c1C,train,5
CCCCN(C)c1ncc(C(=O)NCc2ccccc2)c(N)n1,train,5
CCCCN(C=O)C(C(=O)NC1CCCCC1)c1ccc(OC)cc1,test,1
CCCCN(C=O)C(C(=O)NC1CCCCC1)c1cccnc1,train,1
CCCCN(C=O)C(C(=O)NCc1ccccc1)c1ccc(OC)cc1,train,1
CCCCN(C=O)C(C(=O)NCc1ccccc1)c1cccnc1,train,1
CCCCN(C=O)C(CC)C(=O)NC1CCCCC1,test,1
CCCCN(C=O)C(CC)C(=O)NCc1ccccc1,train,1
CCCCN(C=O)CCCC,train,3
CCCCN(CC)C(=O)CSc1nnc2c(=O)n(Cc3ccccc3F)ccn12,train,5
CCCCN(CC)S(=O)(=O)c1cc(-c2nnc(C)o2)co1,train,2
CCCCN(CC)c1ncnc2ccc(Br)cc12,train,5
CCCCN(CCC(=O)OCC)C(C)=O,train,10
CCCCN(CCCC)C(=O)C1CCCN1S(=O)(=O)c1cccc2nsnc12,train,5
CCCCN(CCCC)C(=O)CCn1c(=O)sc2ccccc21,val,6
CCCCN(CCCC)C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1,val,14
CCCCN(CCCC)C(=O)N(CCCC)CCCC,train,3
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1C2=Cc1ccc(Cl)cc1,train,4
CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12,val,6
CCCCN(CCCC)CCCC,test,14
CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,train,5
CCCCN(CCCC)N=O,train,6
CCCCN(CCCC)S(=O)(=O)c1cccc2cccnc12,train,7
CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,train,12
CCCCN(CCCC)c1c(C#N)cc(S(=O)(=O)Nc2ccccc2)cc1C#N,val,3
CCCCN(Cc1ccc(C(O)=NO)cc1)C(=O)Nc1ccccc1,val,15
CCCCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1,train,9
CCCCN(NC(C)=O)c1nc(Cl)nc(NC(C)C)n1,train,10
CCCCN1C(=O)C(=CC=Cc2c(O)n(CCCC)c(=O)n(CCCC)c2=O)C(=O)N(CCCC)C1=O,train,9
CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2,val,15
CCCCN1C(=O)NC(NC(=O)c2cccc(Cl)c2)(C(F)(F)F)C1=O,train,5
CCCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,train,13
CCCCN1C(=O)c2ccccc2C1=O,test,9
CCCCN1CC(O)C(O)C(O)C1CO,train,4
CCCCN1CC2(CCCC)CC3C4CCC(CCCC)(C31)C2N4CCCC,val,1
CCCCN1CCC(CNC(=O)c2c3n(c4ccccc24)CCCO3)CC1,val,5
CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1,train,10
CCCCN1CCCC1CNC(=O)c1cc(C#N)c2ccccc2c1OC,train,3
CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C,train,18
CCCCN1CCN(C(=O)C2CC(=O)N(c3ccc4c(c3)CCN4C(=O)C3CC3)C2)CC1,train,11
CCCCN1CCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)cs2)CC1,train,5
CCCCN1CNc2c(C(=O)OCC)sc3nc(SC)nc1c23,train,12
CCCCN1N=C(C(=O)N2CCCCCC2)S(=O)(=O)c2ccc(C)cc21,train,5
CCCCN=C(N)N=C(N)N,train,4
CCCCN=c1sc(CC(=O)Nc2cccc(C)c2)c(O)n1CCCC,train,8
CCCCNC(=O)C1CCN(c2nc(NC(C)=O)c(C(=O)N3CCCC3)s2)CC1,train,15
CCCCNC(=O)NCCCC,train,7
CCCCNC(=O)NS(=O)(=O)c1ccc(C(=O)OC(C)C)o1,train,5
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,val,52
CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,train,20
CCCCNC(=O)OC#CCI,test,1
CCCCNC(=O)OCC#CI,train,14
CCCCNC(=O)c1c(C)c2c(=O)n(CC(=O)Nc3ccc(Br)cc3)ncn2c1C,train,16
CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C(=O)C(C)(C)C)CC1,train,14
CCCCNC(=O)c1nnn(-c2cc(C(F)(F)F)ccc2Cl)c1-c1cccnc1,train,5
CCCCNC(=S)NCCCC,train,11
CCCCNC(C)C,train,8
CCCCNC(N)=O,train,11
CCCCNC1CC(C)(C)NC(C)(C)C1,train,3
CCCCNCC(O)c1ccc(O)cc1,train,2
CCCCNCCCC,train,1
CCCCNNC(=O)c1ccc(-c2cccc(F)c2F)cc1,train,5
CCCCNNC(=O)c1ccc(Br)cc1,train,6
CCCCNP(N)(N)=S,train,4
CCCCNS(=O)(=O)c1ccc(C)cc1,train,10
CCCCNS(=O)(=O)c1ccc(OC)c(-c2nnc3c4ccccc4c(C)nn23)c1,train,5
CCCCNS(=O)(=O)c1ccccc1,train,11
CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,train,31
CCCCNc1ccc(C(=O)OCCN(C)C)cc1,train,17
CCCCNc1ccc(NCCCC)c2c1C(=O)c1ccccc1C2=O,train,7
CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(OCCN(C)C)nc3)c2n1,train,9
CCCCNc1nc(SCC(=O)NC(C)CC)nc2ccccc12,train,6
CCCCNc1ncc(C(=O)NCc2ccc(-n3ccnc3)cc2)c(NC2CCC(O)CC2)n1,train,11
CCCCNc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn(C3CCC(O)CC3)c2n1,train,5
CCCCNc1nnc(CCn2nc(C)c(Br)c2C)s1,train,3
CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1,train,12
CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1,train,28
CCCCOC(=O)C(N)CC(C)C,val,1
CCCCOC(=O)C(N)CCCN=C(N)N,train,1
CCCCOC(=O)C(N)CCSC,train,1
CCCCOC(=O)C(N)Cc1c[nH]c2ccccc12,train,1
CCCCOC(=O)C(N)Cc1c[nH]cn1,test,1
CCCCOC(=O)C(N)Cc1ccc(O)cc1,val,1
CCCCOC(=O)C(N)Cc1ccccc1,val,2
CCCCOC(=O)C1C(C)=NC(=O)NC1c1cc(Cl)c(O)c(OC)c1,train,4
CCCCOC(=O)C=CC(=O)OCCCC,train,7
CCCCOC(=O)CC#N,train,1
CCCCOC(=O)CC(C)OC1OC(CO)C(O)C(O)C1O,train,1
CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC,train,26
CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC,val,3
CCCCOC(=O)CCCCC(=O)OCCCC,train,10
CCCCOC(=O)CCCCCCCC(=O)OCCCC,train,3
CCCCOC(=O)CCCCCCCCC(=O)OCCCC,train,33
CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC,train,7
CCCCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)o1,train,4
CCCCOC(=O)Cn1cnc2ccc(Br)cc2c1=O,train,2
CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,train,16
CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1,train,9
CCCCOC(=O)Nc1cc2[nH]c(C3CCCCC3)nc2cc1N1CCCC1,train,1
CCCCOC(=O)Nc1ccc(S(=O)(=O)Nn2cnnc2)cc1,train,10
CCCCOC(=O)c1cc(=O)[nH]c(=O)[nH]1,val,5
CCCCOC(=O)c1cc(O)c(O)c(O)c1,train,4
CCCCOC(=O)c1ccc(N)cc1,val,1
CCCCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1,train,7
CCCCOC(=O)c1ccc(NC(=O)c2cc3c(=O)n(C)c(=O)n(C)c3n2CCC)cc1,train,10
CCCCOC(=O)c1ccc(NC(=O)c2ccc(OC)c(OC)c2)cc1,train,8
CCCCOC(=O)c1ccc(O)cc1,train,39
CCCCOC(=O)c1ccc(Oc2ccc3c(c2)COB3O)nc1,train,5
CCCCOC(=O)c1ccccc1C(=O)O,train,17
CCCCOC(=O)c1ccccc1C(=O)OCCCC,train,50
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,train,25
CCCCOC(=O)c1cccnc1,train,1
CCCCOC(C)=O,train,1
CCCCOC(C)OP(=O)(OC(C)OCCCC)OC(C)OCCCC,train,4
CCCCOC(CC)OC(C)COC(O)CC,train,6
CCCCOC(NC(=O)c1ccccc1O)C(Cl)(Cl)Cl,train,5
CCCCOC(c1ccc(O)cc1)C(Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1,train,2
CCCCOC(c1ccc(O)cc1)C(Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1)c1cc(OC)cc(OC)c1,train,2
CCCCOC(c1ccc(O)cc1)C(Oc1ccc(C=Cc2cc(OC)cc(OC)c2)cc1)c1cc(O)cc(O)c1,train,2
CCCCOC(c1ccc(O)cc1)C(Oc1ccc(C=Cc2cc(OC)cc(OC)c2)cc1)c1cc(OC)cc(OC)c1,train,2
CCCCOC(c1ccc(O)cc1)C1c2cc(O)cc(O)c2C(c2ccc(O)cc2)C1c1cc(O)cc(O)c1,train,2
CCCCOC(c1ccc(O)cc1)C1c2cc(O)cc(O)c2C(c2ccc(O)cc2)C1c1cc(OC)cc(OC)c1,train,3
CCCCOC(c1ccc(O)cc1)C1c2cc(OC)cc(OC)c2C(c2ccc(O)cc2)C1c1cc(OC)cc(OC)c1,train,2
CCCCOCC(C)OCC(C)OCC(C)O,train,1
CCCCOCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)OCC(C)O,train,1
CCCCOCCCOCCCOCCCO,train,2
CCCCOCCCn1cc(O)c(-c2nc3ccccc3s2)c1N,train,12
CCCCOCCOC(=O)CCCCCCCCC(=O)OCCOCCCC,train,9
CCCCOCCOCCO,train,11
CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC,train,9
CCCCOCCOCCOC(C)=O,train,6
CCCCOCCOCCOCCO,train,1
CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,train,27
CCCCOCCOP(=O)(O)OCCOCCCC,train,9
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCC(C)O,train,16
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,test,65
CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1,val,6
CCCCOCCOc1nc(-c2ccc(C(=O)O)c(F)c2)sc1C,train,1
CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,test,6
CCCCOP(=O)(O)OCCCC,train,29
CCCCOP(=O)(OCCCC)OCCCC,train,30
CCCCOc1c(C(=O)c2c(F)cc(C)cc2F)cnc2[nH]ncc12,val,6
CCCCOc1c(Cl)cc(C(=O)Nc2nonc2CC)cc1Cl,train,5
CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,test,60
CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,train,5
CCCCOc1cc(C)c(C(C)C)cc1S(=O)(=O)n1ccnc1,train,3
CCCCOc1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1OCCCC,test,6
CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,train,3
CCCCOc1ccc(C(=O)N=C(Cc2ccc(Cl)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1,train,8
CCCCOc1ccc(C(=O)NCCn2ccn3nccc23)cc1,train,13
CCCCOc1ccc(C(=O)Nc2ccc(F)cc2F)cc1,train,5
CCCCOc1ccc(C2=NOC(=O)C2=CC=Cc2ccccc2)cc1,test,2
CCCCOc1ccc(C2=NOC(=O)C2=Cc2ccc(OCC)cc2O)cc1,train,3
CCCCOc1ccc(C2=NOC(=O)C2=Cc2cccc([N+](=O)[O-])c2O)cc1,train,6
CCCCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OC,train,2
CCCCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OCC,train,2
CCCCOc1ccc(CC(O)=NO)cc1,test,11
CCCCOc1ccc(CCC=C2SC(=O)N(CCN)C2=O)cc1,train,5
CCCCOc1ccc(CNC(=O)C2CCN(C(=O)c3cc4ccsc4[nH]3)CC2)cc1,train,10
CCCCOc1ccc(N)cc1,train,9
CCCCOc1ccc(NC(=O)Nc2cnn(C3CCOC3)c2)cc1,train,17
CCCCOc1ccc(OCCCN2CCOCC2)cc1,train,12
CCCCOc1ccc(S(=O)(=O)Nc2cnc(N(C)C)nc2N(C)C)cc1,train,10
CCCCOc1cccc(C(=O)Nc2ncnc3sccc23)c1,train,10
CCCCOc1cccc(CCNCC(=O)N(C)C)c1,train,5
CCCCOc1ccccc1-c1cc2c(=O)n(Cc3cccc(F)c3)ccn2n1,train,5
CCCCOc1ccccc1-n1c(-c2cccc(OC)c2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12,train,2
CCCCOc1ccccc1C(=O)Nc1nonc1-c1ccc(OC)c(OC)c1,train,10
CCCCOc1ccccc1C1c2c(cc(C)oc2=O)OC(=N)C1C(=O)OCc1ccccc1,train,9
CCCCOc1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1,train,3
CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,train,10
CCCCP(=O)(CCCC)CCCC,train,23
CCCCP(=O)(O)CCCN,val,7
CCCCP(=O)(O)O,train,27
CCCCS(=N)(=O)CCC(N)C(=O)O,train,16
CCCCS(=O)(=O)Cl,train,2
CCCCS(=O)(=O)N(C)CC(=O)NCc1nccc(N2CCOCC2)n1,train,6
CCCCS(=O)(=O)N1CCC(c2nnc(C3CC3)o2)CC1,train,5
CCCCS(=O)(=O)N1CCC2(CC1)NC(=O)N(CCOc1ccccc1)C2=O,train,11
CCCCS(=O)(=O)N1CCCC(c2nnc(Cc3ccccc3)s2)C1,train,5
CCCCS(=O)(=O)N1CCc2c(c(-c3nnc(SCC)n3CC)nn2C)C1,val,5
CCCCS(=O)(=O)NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O,train,17
CCCCS(=O)(=O)NCCNc1cc(NCC)nc(C)n1,val,19
CCCCS(=O)(=O)Nc1ccc2c(c1)c1c(n2S(=O)(=O)CCCC)CCCC1=O,test,9
CCCCS(=O)(=O)Nc1ccc2cnn(C)c2c1,train,1
CCCCSc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1,train,2
CCCCSc1nc(=O)c(I)c(C)[nH]1,train,10
CCCCSc1nc(=O)c2nc3ccccc3c(=O)n2[nH]1,train,11
CCCCSc1nnc(CSc2nc3nc(C)cc(C)n3n2)o1,train,5
CCCC[N+](C)(CCCC)CCCC,train,16
CCCC[N+](CCCC)(CCCC)CCCC,train,12
CCCC[N+](CCCC)(CCCC)Cc1ccccc1,train,14
CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,train,2
CCCC[N+]1(C)CCCC1,train,10
CCCC[N+]1(C)CCCCC1,val,10
CCCC[P+](CCCC)(CCCC)CC1OCCO1,train,15
CCCC[P+](CCCC)(CCCC)CCCC,train,13
CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,14
CCCC[Sn](CCCC)(CCCC)c1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1,train,3
CCCC[n+]1ccccc1,test,15
CCCCc1[nH]nc2c1C(c1cc(OC)c3c(c1)OCO3)C(C#N)C(=N)O2,train,4
CCCCc1[nH]nc2c1C(c1ccc(O)c(OC)c1)C(C#N)C(=N)O2,train,4
CCCCc1c(C)[nH]c(NCC)nc1=O,val,13
CCCCc1c(C)c2ccc(OCc3ccccc3C(=COC)C(=O)OC)cc2oc1=O,test,9
CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C,train,22
CCCCc1c(C=CC(C)C)[nH]c(=O)c(C)c1O,test,11
CCCCc1c(O)[nH]c2ccc(C(=O)OCC)cc2c1=O,train,4
CCCCc1c(O)c2ccccc2n(-c2ccccc2)c1=O,train,4
CCCCc1c(O)c2ccccc2n(Cc2ccccc2)c1=O,train,6
CCCCc1c(O)n(-c2ccccc2)n(-c2ccccc2)c1=O,train,56
CCCCc1cc(=O)oc2c(C)c(O)c(-c3ccnc(N)n3)cc12,train,38
CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC(C(=O)O)c3ccccc3)ccc12,train,9
CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC(CC(C)C)C(=O)O)ccc12,train,8
CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC(CCC(=O)O)C(=O)O)ccc12,train,12
CCCCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC(CCSC)C(=O)O)ccc12,train,10
CCCCc1cc(=O)oc2c(C)c(OCC(=O)NC(CCC(=O)O)C(=O)O)ccc12,test,10
CCCCc1cc(=O)oc2c(C)c(OCC(=O)NC(Cc3ccccc3)C(=O)O)ccc12,train,10
CCCCc1cc(=O)oc2c(CNC(C(=O)O)C(C)CC)c(O)ccc12,train,5
CCCCc1cc(=O)oc2cc(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,val,8
CCCCc1cc(=O)oc2cc(OCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,7
CCCCc1cc(=O)oc2cc(OCC(=O)Nc3nccs3)c(Cl)cc12,train,7
CCCCc1cc(=O)oc2cc3occ(C)c3cc12,train,13
CCCCc1cc(C(=O)OCC(=O)c2cccs2)c2ccccc2n1,train,4
CCCCc1ccc(C(=O)Nc2nccc3ccccc23)nc1,train,1
CCCCc1ccc(C(=O)O)nc1,train,23
CCCCc1ccc(CC(Sc2nnc(N)s2)C(=O)OC)cc1,val,5
CCCCc1ccc(NC(=O)Nc2ccc(OC3CCCCC3N(C)c3ccccc3)c(F)c2)cc1,train,2
CCCCc1ccc(NC(=O)c2cc(=O)c(OCC)co2)cc1,train,10
CCCCc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1,train,7
CCCCc1ccc(NC(C)=O)c(C)c1,train,5
CCCCc1ccc(NC=NO)c(C)c1,train,6
CCCCc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1,train,5
CCCCc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1,train,5
CCCCc1ccc(O)cc1,val,2
CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1,train,5
CCCCc1ccc2c(n1)C(c1ccc(OC)cc1CC(C)C(=O)O)C(C(=O)O)C2c1ccc2c(c1)OCO2,train,9
CCCCc1ccc[n+](CCCC)c1,train,1
CCCCc1nc(-c2ccc(OCCCN(CC)CC)cc2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1,train,3
CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,9
CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,47
CCCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)s1,train,11
CCCCc1nc(Cl)c(C=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,test,1
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,87
CCCCc1nc(N2CCN(C(=O)c3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2,train,6
CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CN)cc1,train,5
CCCCc1nc2cc(-c3cccnc3)c(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,9
CCCCc1nc2cc(C=CC(O)=NO)ccc2n1CCN(CC)CC,train,4
CCCCc1nc2ccc(NC(=O)NC3CCCCC3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,train,9
CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,12
CCCCc1nnc(-c2cc3ccccc3n2Cc2ccccn2)o1,train,5
CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,test,36
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1,val,41
CCCCn1c(=O)c(C(=O)Nc2nccs2)c(O)c2ccccc21,train,6
CCCCn1c(=O)nc2n(-c3cccc(Br)c3)c3ccccc3cc-2c1=O,val,5
CCCCn1c(C)c(C(=O)OCC)c2cc(OCc3nnco3)c(Br)cc21,train,5
CCCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21,train,1
CCCCn1c(O)cc(Sc2ncccc2C(=O)O)c1O,train,9
CCCCn1c(SCC(=O)O)nc2cc(-c3ccc(F)cc3)sc2c1=O,train,9
CCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21,train,12
CCCCn1cc[n+](C)c1C,train,13
CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O,train,11
CCCCn1sc2ccccc2c1=O,train,8
CCCN(C(=O)CC)c1nc(-c2cccc(Br)c2)cs1,train,5
CCCN(C1CCN(C(=O)C2CCNCC2)CC1)C1CCc2ccc(OC)cc2C1,train,3
CCCN(C=O)CCOc1c(Cl)cc(Cl)cc1Cl,train,5
CCCN(CC)C(=O)c1cnc2c(ccc3c(=O)c([N+](=O)[O-])c[nH]c32)c1,train,9
CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1,train,35
CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,train,22
CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C(=O)N4CCCC4)cc3)cc2N=C(N)C1,train,7
CCCN(CCC)C(=O)C1CCC(=O)N1S(=O)(=O)c1ccc(C)cc1,train,5
CCCN(CCC)C(=O)Cn1cnc2sc(C(=O)OC(C)C)c(C)c2c1=O,train,4
CCCN(CCC)C(=O)SCc1ccccc1,train,25
CCCN(CCC)C(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cccc(F)c1,val,10
CCCN(CCC)C(=O)c1sc(COc2ccc(C)cc2)nc1C,train,5
CCCN(CCC)C1CCc2cccc(O)c2C1,val,5
CCCN(CCC)CCC,train,2
CCCN(CCC)CCc1cccc2[nH]c(O)cc12,train,12
CCCN(CCC)Cc1ccc(CNC(=O)C2CCCN(c3nnc(N4CCCC4=O)s3)C2)o1,train,5
CCCN(CCC)N=O,train,5
CCCN(CCC)S(=O)(=O)c1cc(-c2c(C)nn3c2NC(=O)CCC3=O)ccc1OC,train,18
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,train,15
CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-],train,14
CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],train,9
CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-],val,29
CCCN(CCC)c1cc(C)nc2c(-c3cnc(N(C)C)cc3C)c(C)nn12,train,6
CCCN(CCC)c1nc(SC)nc(-c2ccccc2)c1C#N,train,5
CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2ncsc2C1,train,4
CCCN(CCOc1c(Cl)cc(Cl)c(OC2OC(COS(=O)(=O)O)C(O)C(O)C2O)c1Cl)C(=O)n1ccnc1,train,4
CCCN(CCOc1c(Cl)cc(Cl)c(OS(=O)(=O)O)c1Cl)C(=O)n1ccnc1,train,3
CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)N(C=N)CO,train,5
CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)NC=O,test,17
CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)SCC(N)C(=O)O,train,5
CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1,train,60
CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1cncc1O,train,4
CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(N)=O,train,4
CCCN(CCOc1c(Cl)cc(O)c(SCC(N)C(=O)O)c1Cl)C(=O)n1ccnc1,train,5
CCCN(CCc1cccs1)C1CCc2c(O)cccc2C1,train,12
CCCN1C(=O)C(C)(C)COc2ccc(NS(=O)(=O)c3ccc(CC)s3)cc21,train,10
CCCN1C(=O)C(CC(=O)NC(C)CC)Sc2ncccc21,test,7
CCCN1C(=O)C(O)(C2COC(C)(C)CC2=O)c2ccccc21,train,4
CCCN1C(=O)C(O)(c2c[nH]c3ccccc23)c2cc(Cl)ccc21,train,5
CCCN1C(=O)CCc2cc(NC(=O)c3ccn(CC)n3)ccc21,val,4
CCCN1C(=O)c2c(C(=O)NCc3ccc(OC(C)C)cc3)ncn2CC1(C)C(=O)NC1CCCC1,val,21
CCCN1C(=O)c2cc(S(=O)(=O)NCCc3cccs3)ccc2Oc2cccnc21,train,15
CCCN1CC(C)C(O)C(C)(O)C(CC)OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC1C,val,9
CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21,test,13
CCCN1CC(NS(=O)(=O)N(CC)CC)CC2Cc3c(O)cccc3CC21,train,4
CCCN1CC(c2ccc(S(C)(=O)=O)cc2)=C(c2ccc(C)cc2)C1=O,train,8
CCCN1CCC(N2CCCC2c2n[nH]c(-c3ccccc3)n2)CC1,train,7
CCCN1CCC(c2cccc(S(C)(=O)=O)c2)CC1,train,3
CCCN1CCCC2Cc3nc(N)ncc3CC21,train,1
CCCN1CCCCC1C(=O)Nc1c(C)cccc1C,train,9
CCCN1CCN(C(=O)CN2C(=O)C(C)(C)c3cc(C)ccc32)CC1,train,5
CCCN1CCN(C(=O)c2cnn(-c3cc(-c4nc(C(C)(C)C)no4)ccn3)c2C)CC1,test,5
CCCN1CCN(c2cc(C(=O)O)c3cc(NS(=O)(=O)c4cc(F)ccc4F)ccc3n2)CC1,val,10
CCCN1CCN(c2ccc(C(=O)NC3(C(=O)NCC#N)CCCCC3)cc2)CC1,val,8
CCCN1CCOC2c3cc(O)ccc3OCC21,train,5
CCCN1CCc2[nH]c(SCc3nc(-c4cccc(Cl)c4)oc3C)nc(=O)c2C1,train,9
CCCN1CCn2cc(C(=O)NCc3ccc(Br)cc3)nc2C1,val,5
CCCN1CNC(=S)N(c2ccc(C(=O)OCC)cc2)C1,train,4
CCCN=C1SC(=Cc2ccc(OCC(O)CO)c(Cl)c2)C(=O)N1c1ccccc1C,train,7
CCCNC(=O)C1CCCN(c2ccc(SCC(=O)NCc3ccc(C(F)(F)F)cc3)nn2)C1,train,9
CCCNC(=O)C1OC1C(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)CC,train,9
CCCNC(=O)C1OC1C(=O)NC(C(=O)N1CCCC1C(=O)OC)C(C)CC,train,5
CCCNC(=O)CSC1=Nc2ccccc2N=C(CC(=O)OC)C1,train,5
CCCNC(=O)CSc1cc(NCc2ccc(Cl)cc2)ncn1,test,21
CCCNC(=O)CSc1nc(-c2ccco2)cc(C(F)(F)F)c1C#N,train,12
CCCNC(=O)Cn1nc2cc(-c3ccccc3)nc(C)n2c1=O,train,5
CCCNC(=O)N1CCC2(CC1)CC(=O)c1cc(C)ccc1O2,train,2
CCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C1C)OCO3,test,6
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,train,22
CCCNC(=O)NS(=O)(=O)c1cnccc1Sc1ccc(Cl)c(Cl)c1,train,10
CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OC)c(OC)cc23)cc1Cl,train,15
CCCNC(=O)c1c(NC(=O)c2ccc3c(c2)OCCO3)cnn1C,test,8
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2c(C)cc(C)cc2C)c2ccccc12,test,7
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2c(C)cccc2C)c2ccccc12,train,7
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2cc(C)ccc2C)c2ccccc12,val,7
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2cc(Cl)ccc2C)c2ccccc12,val,7
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12,train,8
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2F)c2ccccc12,train,7
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccc(C)c(C)c2)c2ccccc12,train,8
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccc(C)c(F)c2)c2ccccc12,train,7
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccc(C)cc2)c2ccccc12,train,7
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12,train,7
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc12,train,7
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc12,val,7
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2C)c2ccccc12,train,7
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2F)c2ccccc12,val,7
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc12,train,5
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12,train,8
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2cccc(Br)c2)c2ccccc12,train,7
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2cccc(C)c2)c2ccccc12,train,8
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2cccc(C)c2C)c2ccccc12,train,7
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2cccc(Cl)c2)c2ccccc12,test,6
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2cccc(Cl)c2C)c2ccccc12,val,8
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2cccc(F)c2)c2ccccc12,train,7
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccccc2)c2ccccc12,train,7
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccccc2C)c2ccccc12,train,7
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccccc2Cl)c2ccccc12,train,7
CCCNC(=O)c1cc(=O)n(CC(=O)Nc2ccccc2F)c2ccccc12,train,8
CCCNC(=O)c1cc2ccc(OC(=O)c3ccccc3I)cc2oc1=O,train,3
CCCNC(=O)c1cn2ncnc(Nc3cc(C(=O)NC4CC4)ccc3C)c2c1C,train,12
CCCNC(=O)c1nn(CC)cc1NC(=O)c1ccc2c(c1)OCCO2,val,4
CCCNC(=O)c1nnc2c(-c3c(F)cccc3OC)cccc2c1N,train,5
CCCNC(=O)c1nnn(-c2ccc(OC)c(Cl)c2)c1C,train,4
CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC,train,4
CCCNC(C)C(=O)Nc1ccccc1C,test,13
CCCNC1CCc2nc(N)sc2C1,train,5
CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1,train,10
CCCNCC1(O)C(C)OC(OC2C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)NCC(C)CC(C)(O)C(OC3OC(C)CC(N(C)C)C3O)C2C)CC1(C)OC,test,1
CCCNCC1COC2(CCC(C(C)(C)C)CC2)O1,train,6
CCCNCCOc1c(Cl)cc(Cl)cc1Cl,train,18
CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,train,6
CCCNc1c(F)cc2c(=O)c(C(=O)O)cn(CC)c2c1F,train,16
CCCNc1ccc2ncc(-c3ccc4[nH]ncc4c3)n2n1,val,5
CCCNc1ccc2ncc(-c3ccc4c(cnn4C4CCCCO4)c3)n2n1,train,4
CCCNc1nc(NCCC)nc(N(C)OC)n1,val,5
CCCOC(=O)C(Cc1ccncc1)=NC(=O)c1ccccc1,train,8
CCCOC(=O)C(N)CC(C)C,train,1
CCCOC(=O)C(N)CCCN=C(N)N,train,1
CCCOC(=O)C(N)CCSC,train,1
CCCOC(=O)C(N)Cc1c[nH]c2ccccc12,train,1
CCCOC(=O)C(N)Cc1ccc(O)cc1,train,1
CCCOC(=O)C(N)Cc1ccccc1,train,1
CCCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2C1c1ccc(OC)c(Br)c1,train,7
CCCOC(=O)CCCCC(=O)OCCC,train,3
CCCOC(=O)NCCCN(C)C,train,34
CCCOC(=O)c1cc(O)c(O)c(O)c1,train,22
CCCOC(=O)c1ccc(C(=O)OCCC)nc1,train,6
CCCOC(=O)c1ccc(O)cc1,train,37
CCCOC(=O)c1ccccc1,test,5
CCCOC(=O)c1ccccc1C(=O)OCCC,train,17
CCCOC1CC(C)C([N+](=O)[O-])=C2N(Cc3ccc(Cl)nc3)CCN21,test,9
CCCOC1OC(CO)C(O)C(O)C1OC1OCC(O)C(O)C1O,train,11
CCCOCC(=N)Nc1ccc(Cl)cc1C(F)(F)F,train,5
CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n1ccnc1,val,12
CCCOCC(O)COP(=O)(O)OCCN,train,3
CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC,val,12
CCCOCCOCCOCCO,train,2
CCCOP(=O)(OCCC)OCCC,train,19
CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,test,5
CCCOc1cc(N2CCN(C(=O)c3cc(Cl)ccc3OC)CC2)nc(C)n1,train,4
CCCOc1cc(OCCCCN(C)C)cc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)c1,train,8
CCCOc1cc(S(=O)(=O)NCc2ccncc2)ccc1Br,train,10
CCCOc1ccc(-c2nc(SC)nc(N3CCC(C)CC3)c2C#N)cc1OC,train,3
CCCOc1ccc(-n2nnc(C(=O)N3CCOCC3)c2C)cc1,train,5
CCCOc1ccc(C(=O)C2C(=O)C(=O)N(CCCn3ccnc3)C2c2ccc(C)o2)cc1,train,10
CCCOc1ccc(C(=O)NCC2OCCc3ccccc32)cc1OC,val,5
CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N,train,5
CCCOc1ccc(C(CC(=O)O)NC(=O)c2ccc3c(c2)OCO3)cc1,val,6
CCCOc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC,train,6
CCCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OCC,test,2
CCCOc1ccc(C=Nn2c(=S)[nH]nc(C)c2=O)cc1OC,test,10
CCCOc1ccc(C=O)cc1OC,train,2
CCCOc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1,train,3
CCCOc1ccc(CN2CCC(NC(=O)C3CCC3)C2)cn1,train,5
CCCOc1ccc(Cc2c(O)[nH]c(SC)nc2=O)cc1C,val,9
CCCOc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1,val,4
CCCOc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1,train,2
CCCOc1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1,test,5
CCCOc1ccc(Oc2nc(NCC)nc(N(C)C)n2)nn1,train,6
CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc(=O)c2nn(Cc3ccccn3)c(CC)c2[nH]1,train,14
CCCOc1ccc(S(=O)(=O)N2CCN(CCO)CC2)cc1-c1nc(=O)c2c([nH]1)c(CCC)cn2CC,train,9
CCCOc1ccc(S(=O)(=O)NCCC2CCCN2C)cc1-c1nc(=O)c2c([nH]1)c(CCC)nn2C,train,15
CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1,test,21
CCCOc1ccc2cc(S(=O)(=O)N3CCN(CCO)CC3)ccc2c1,train,5
CCCOc1cccc(C2C3C(=O)CC(C)(C)CC3=Nc3ccccc3N2C(C)=O)c1,train,7
CCCOc1cccc(Oc2cc3c(cc2N)n(C)c(=O)n3C)c1,train,5
CCCOc1ccccc1-c1nc(=O)c2[nH]nnc2[nH]1,train,10
CCCOc1ccccc1-n1c(O)cc(N2CCOCC2)c1O,train,5
CCCOc1ccccc1N=C(N=c1nc(C)cc(C)[nH]1)NS(=O)(=O)c1ccc(C)cc1,test,5
CCCOc1ccn2c(C(C)=O)cc(-c3cccc(OC)c3)c2c1,train,4
CCCOc1ccn2c(C(C)=O)cc(-c3ccccc3S(C)(=O)=O)c2c1,train,6
CCCOc1nc2ccc(I)cc2c(=O)n1CCC,val,26
CCCOc1nccnc1N1CCC(NC(=O)Cc2c(C)noc2C)C1,train,24
CCCOc1nccnc1NC1CCN(C(=O)NCc2ccco2)CC1,train,24
CCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C,train,33
CCCS(=O)(=O)N1CCC(CO)(Cc2ccccc2C(F)(F)F)CC1,train,1
CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)C3CCCCC3)ccc21,train,5
CCCS(=O)(=O)N1CCN(c2cc(N(C)C)cnn2)CC1,train,5
CCCS(=O)(=O)NC(=O)c1cc(C2CC2)c(F)cc1F,train,5
CCCS(=O)(=O)NC1CC(N(C)c2ncnc3[nH]ccc23)C1,train,10
CCCS(=O)(=O)Nc1ccc(F)c(-n2cc(-c3cncnc3)c3nc(N(C)C4CCN(CC)CC4)ccc32)c1F,train,7
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,train,9
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Br)cc23)c1F,train,10
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F,val,12
CCCS(=O)(=O)Nc1cccc(-c2ccc(OCC)nn2)c1,train,14
CCCS(=O)(=O)c1c(S(=O)(=O)CCC)c2c(C)cccn2c1C(=O)NN=Cc1ccccc1,test,10
CCCS(=O)(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1,train,12
CCCS(=O)(=O)c1nc(NC2CC2)cc(-c2ccc3c(ccn3C3CC(C)(C)NC(C)(C)C3)c2)n1,train,1
CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)Cc3cc(C)ccc3C)cc2s1,train,5
CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1,train,15
CCCSP(=O)(OCC)N1CCN(CC)C1=NC#N,train,9
CCCSP(=O)(OCC)Oc1cnn(-c2ccc(Cl)cc2)c1,train,9
CCCSP(=O)(OCC)SCCC,train,10
CCCSS(=O)(=O)O,train,1
CCCSS(=O)CCC,train,3
CCCSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O,train,2
CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1,test,77
CCCSc1n[nH]c(=O)nc1Nc1ccccc1OC(C)C,train,11
CCCSc1nc(Cl)c(N)c(NC2CC(O)C3OC(C)(C)OC23)n1,train,17
CCCSc1nc(N2CCCC(CC(=O)O)C2)ccc1C(=O)NC1CCCCC1,train,11
CCCSc1nc(N2CCCCC2)c2c(c1C#N)CCCC2,train,4
CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn(C3CC(OCCO)C(O)C3O)c2n1,train,9
CCCSc1nc(NCCOCCO)c2sc3c(c2n1)COC(C)(C)C3,train,14
CCCSc1nc2c(c(=O)n1-c1ccccc1)SCC2,train,1
CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,test,10
CCCSc1ncc(Br)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,val,10
CCCSc1ncc(Cl)c(C(=O)N(Cc2cccs2)C2CCS(=O)(=O)C2)n1,train,4
CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,train,11
CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2)n1,train,8
CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(C)cc2C)n1,train,9
CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(CC)cc2)n1,train,10
CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccc(F)cc2)n1,train,15
CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(C)c2)n1,test,11
CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2cccc(OC)c2)n1,test,18
CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2)n1,train,14
CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2C)n1,val,9
CCCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)Nc2ccccc2OC)n1,val,10
CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,test,9
CCCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccccc2)n1,train,14
CCCSc1nnc(NC(=O)c2oc3c(C)c(C)ccc3c2C)s1,train,9
CCCSc1nnc2c3ccccc3c3ccccc3c2n1,test,5
CCC[N+](CCC)(CCC)CCC,train,15
CCC[n+]1cc(Br)cc(C(=O)N(CCC(=O)NCCOC(=O)N2CCc3ccccc3C2)c2ccccc2)c1,train,5
CCC[n+]1cccc(C)c1,train,12
CCCc1[nH]nc2c1C(c1cc(OC)c(OC(C)=O)c(OC)c1)C(C#N)C(=N)O2,test,6
CCCc1[nH]nc2c1C(c1cc(OC)c3c(c1)OCO3)C(C#N)C(=N)O2,train,5
CCCc1[nH]nc2c1C(c1ccc(O)cc1)C(C#N)C(=N)O2,train,4
CCCc1[nH]nc2c1C(c1ccc(OC)c(O)c1)C(C#N)C(=N)O2,train,5
CCCc1c(-c2ccccc2)[nH]n(-c2ccccn2)c1=O,train,5
CCCc1c(C(=O)OCC)cnc2nc(-c3ccccc3)nn12,train,6
CCCc1c(C)nc2ncnn2c1SCC(=O)Nc1ccccn1,train,4
CCCc1c(C=CC(C)CC=CC(C)C)[nH]c(=O)c(C)c1O,train,5
CCCc1c(Cl)c(OC)cc(O)c1C(=O)O,train,6
CCCc1c(OCCCCc2nn[nH]n2)ccc(C(C)=O)c1O,train,14
CCCc1c(OCCCOc2cc(O)c(-c3ccc(F)cc3)cc2CC)cccc1Oc1ccccc1C(=O)O,train,8
CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O,val,27
CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12,train,9
CCCc1cc(-c2[nH]nc(C)c2-c2ccc3c(c2)OCCO3)c(O)cc1O,train,3
CCCc1cc(-c2nc(-c3ccc(C)cc3)cs2)ccn1,train,7
CCCc1cc(-c2nc(-c3ccc(NS(C)(=O)=O)cc3)cs2)ccn1,train,10
CCCc1cc(-c2nc(CC(=O)NC(C(=O)O)C(C)C)cs2)ccn1,train,8
CCCc1cc(=O)[nH]c(=S)[nH]1,train,8
CCCc1cc(=O)[nH]c(SCC(=O)Nc2c(-c3ccccc3)nc3ccccn23)n1,val,4
CCCc1cc(=O)[nH]c(SCC(=O)Nc2c(Cl)cccc2Cl)n1,train,5
CCCc1cc(=O)[nH]c(SCC(=O)Nc2ccc(OC(F)F)cc2)n1,train,9
CCCc1cc(=O)[nH]c(SCC(=O)Nc2sc3c(c2C#N)CCC3)n1,test,9
CCCc1cc(=O)[nH]c(SCc2ccc(C(=O)Nc3c(C)cccc3C)cc2)n1,train,6
CCCc1cc(=O)[nH]c(SCc2ccc(C(=O)Nc3ccc(C)c(Cl)c3)cc2)n1,val,5
CCCc1cc(=O)[nH]c(SCc2ccc(C(=O)Nc3cccc(C)c3)cc2)n1,train,5
CCCc1cc(=O)[nH]c(SCc2nc3ccccc3n2C)n1,train,8
CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC(C(=O)O)C(C)CC)ccc12,val,7
CCCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC(Cc3ccccc3)C(=O)O)ccc12,train,7
CCCc1cc(=O)oc2c(C)c(OCC(=O)NC(CC(=O)O)C(=O)O)ccc12,train,12
CCCc1cc(=O)oc2c(C)c(OCC(=O)NC(CCC(=O)O)C(=O)O)ccc12,test,10
CCCc1cc(=O)oc2c(C)c(OCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,8
CCCc1cc(=O)oc2c(C)c(OCC(=O)NC(Cc3ccccc3)C(=O)O)ccc12,train,8
CCCc1cc(=O)oc2c(CNC(CC(C)C)C(=O)O)c(O)ccc12,val,5
CCCc1cc(=O)oc2c(CNC(Cc3ccccc3)C(=O)O)c(O)ccc12,train,5
CCCc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccccn4)c12)OC(C)(C)CC3,train,1
CCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c12,train,6
CCCc1cc(=O)oc2cc(OC(C(=O)OC)c3ccccc3)ccc12,train,5
CCCc1cc(=O)oc2cc(OC(C)C(=O)NC(CC(C)C)C(=O)O)ccc12,val,10
CCCc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,7
CCCc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3ccccc3)C(=O)O)ccc12,train,7
CCCc1cc(=O)oc2cc(OCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,8
CCCc1cc(C(=O)NC(Cc2ccc(-c3cccc(OC(F)(F)F)c3)nc2)C(=O)NC2CCNC2)sc1C,train,14
CCCc1cc(C(=O)NN=C(C)c2ccc(NS(C)(=O)=O)cc2)cs1,val,10
CCCc1cc(C(=O)Nc2ccc(CS(=O)(=O)N3CCOCC3)cc2)n(C)n1,val,13
CCCc1cc(C(=O)OC)c(NC(=O)C2CCCCC2C(=O)O)s1,train,10
CCCc1cc(C(N)=S)ccn1,train,13
CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C,train,16
CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C)CC3)nc2)nc2c1cnn2C(C)C,train,13
CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccnc(N3CCN(C)CC3)c2)cc2c1cnn2C(C)C,train,10
CCCc1cc(C)n(C)c(=O)c1CN(C)C(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C,train,1
CCCc1cc(N2CCOCC2)n2nc3nc(C)cc(C)c3c2n1,train,6
CCCc1cc(NCc2cccnc2)n2c(nc3ccccc32)c1C#N,train,10
CCCc1cc(Nc2ccncc2)n2nc(C)c(-c3ccccc3)c2n1,train,6
CCCc1cc(O)cc(O)c1,train,2
CCCc1cc(O)cc(O)c1C(=O)O,train,2
CCCc1cc(O)cc(O)c1C(=O)Oc1c(OC)cc(CCC)c(C(=O)O)c1O,train,1
CCCc1cc(O)cc(OC(=O)c2c(O)cc(OC)cc2CCC)c1,train,1
CCCc1cc(O)cc(OC)c1C(=O)Oc1c(O)cc(CCC)c(C(=O)O)c1O,train,1
CCCc1cc(O)cc(OC)c1C(=O)Oc1c(OC)cc(CCC)c(C(=O)O)c1O,train,1
CCCc1cc(OC(=O)c2c(C)cc(OC)c(Cl)c2O)cc(O)c1C(=O)O,train,1
CCCc1cc(OC(=O)c2c(C)cc(OC)cc2O)cc(O)c1C(=O)O,train,1
CCCc1cc(OC(=O)c2c(CCC)cc(O)c(Cl)c2O)cc(O)c1C(=O)O,val,1
CCCc1cc(OC(=O)c2c(CCC)cc(O)cc2OC)cc(O)c1C(=O)O,train,1
CCCc1cc(OC(=O)c2c(CCC)cc(OC)c(Cl)c2O)cc(O)c1C(=O)O,train,4
CCCc1cc(OC(=O)c2c(CCC)cc(OC)cc2OC)cc(O)c1C(=O)O,train,2
CCCc1cc(OC(=O)c2c(CCC)cc(OC)cc2OC)cc(O)c1C(=O)OC,train,1
CCCc1cc(OC(=O)c2c(CCC)cc(OC)cc2OC)cc(OC)c1C(=O)O,train,1
CCCc1cc(OC(=O)c2c(CCC)cc(OC)cc2OC)cc(OC)c1C(=O)OC,train,1
CCCc1cc(OC(=O)c2c(O)cc(O)cc2CCC)cc(O)c1C(=O)O,train,1
CCCc1cc(OC(=O)c2c(O)cc(OC)c(Cl)c2CCC)cc(O)c1C(=O)O,train,5
CCCc1cc(OC(=O)c2c(O)cc(OC)cc2CCC)cc(O)c1C(=O)O,train,6
CCCc1cc(OC)c(Cl)c(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1,train,1
CCCc1cc(OC)c(OC(=O)c2c(C)cc(OC)cc2O)c(O)c1C(=O)O,train,1
CCCc1cc(OC)c2c(c1)OCO2,train,6
CCCc1cc(OC)cc(O)c1C(=O)O,train,1
CCCc1cc(OC)cc(O)c1C(=O)Oc1c(O)cc(CCC)c(C(=O)O)c1O,train,1
CCCc1cc(OC)cc(O)c1C(=O)Oc1c(O)cc(CCC)c(C(=O)OC)c1O,train,4
CCCc1cc(OC)cc(O)c1C(=O)Oc1c(OC)cc(CCC)c(C(=O)O)c1O,train,9
CCCc1cc(OC)cc(O)c1C(=O)Oc1c(OC)cc(CCC)c(C(=O)OC)c1O,train,1
CCCc1cc(OC)cc(OC(=O)c2c(O)cc(OC)cc2CCC)c1,train,1
CCCc1cc(OC)cc(OC)c1C(=O)Oc1c(O)cc(CCC)c(C(=O)O)c1O,train,1
CCCc1cc(OC)cc(OC)c1C(=O)Oc1c(OC)cc(CCC)c(C(=O)O)c1O,train,1
CCCc1cc(OC)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(CCC)c1O2,train,1
CCCc1cc(OC)cc2oc3cc(O)c(C(=O)O)c(CCC)c3c12,train,1
CCCc1cc(OC)cc2oc3cc(O)c4c(c3c12)CC(O)(CCC)OC4=O,train,1
CCCc1cc2c(=O)c(-c3ccc(C(=O)OCC)o3)coc2cc1OC,train,5
CCCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1OCC(=O)OC,train,50
CCCc1cc2c(=O)c(-c3ccccc3)coc2cc1OC(C)=O,train,27
CCCc1cc2c(N3CCN(C4=NCC(C)(C)S4)CC3)ncnc2s1,train,5
CCCc1cc2c(cc1NC(=O)c1ccc(C(C)(C)C)cc1)OCO2,test,3
CCCc1cc2c3c(c(=O)oc2cc1OC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1)CCC3,val,21
CCCc1cc2c3c(c(=O)oc2cc1OC(C)=O)CCC3,train,42
CCCc1cc2cc(OC)cc(O)c2c(=O)o1,train,3
CCCc1ccc(-c2ccc(N(CC(N)C(C)CC)C(=O)C3CC3c3ccccn3)cc2)cc1,train,5
CCCc1ccc(C(=O)NC(Cn2ccnn2)C(C)C)cc1,val,9
CCCc1ccc(C2OC(C(O)CO)C3OC(c4ccc(CCC)cc4)OC(CCC)C3O2)cc1,train,6
CCCc1ccc(N)cc1,train,3
CCCc1ccc(O)cc1,val,2
CCCc1ccc(OC)cc1,train,2
CCCc1ccc(OCC(=O)N(Cc2nc(-c3cccnc3)no2)C(C)C)cc1,train,5
CCCc1ccc(OCCn2c(C)c(C(=O)OC)c3cc(O)c4ccccc4c32)cc1,train,4
CCCc1ccc(OCCn2c(C)c(C(=O)OCC)c3cc(O)c4ccccc4c32)cc1,train,4
CCCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1,val,7
CCCc1ccc(OCCn2c(C)c(C(=O)OCc3ccccc3)c3cc(O)c4ccccc4c32)cc1,train,3
CCCc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(CC4CC4)CC3)cc2)cc1,train,3
CCCc1cnc2c(c1SCC(=O)Nc1ccc3c(c1)OCCO3)c(=O)n(C)c(=O)n2C,train,15
CCCc1coc2c1C(O)CCC2=O,train,2
CCCc1nc(-c2cc3ccc(C)cc3nc2NC2CCCC2)no1,train,5
CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,val,37
CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,10
CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)nn12,test,42
CCCc1nc(C)c2c(C)nc3ccc(OC)nc3n12,train,1
CCCc1nc(C)c2c(n1)N(CCN1CCCC1)C(=O)CC2,test,5
CCCc1nc(SC2CCCC2)c2c(=O)n(C)c(=O)n(C)c2n1,train,5
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,train,76
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)OC2OC(C(=O)O)C(O)C(O)C2O)cc1,test,14
CCCc1nc2c(N)nc3ccccc3c2s1,train,2
CCCc1nc2c3cc(OC)c(OC)cc3n(CC(=O)Nc3ccc(F)cc3)c(=O)n2n1,train,10
CCCc1nc2ccccc2c(=O)o1,test,15
CCCc1ncc(C[n+]2ccccc2C)c(N)n1,train,13
CCCc1nn(C)c(C(=O)Nc2ccc(C(=O)c3ccc(C)cc3)cc2)c1Cl,train,10
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12,train,48
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCO)CC4)ccc3OCC)nc12,train,15
CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)Nc4ccc(C)cc4)ccc3OCC)nc12,train,12
CCCc1nnc(N=C2NS(=O)(=O)c3ccccc32)s1,train,9
CCCc1nnc(NC(=O)C(CC)Sc2nnc3c4ccccc4n(CCC)c3n2)s1,train,9
CCCc1nnsc1C(=O)N1CCC(c2ccccc2)C1,train,5
CCCc1nnsc1C(=O)NCCc1nc(C2CC2)cc(C(F)(F)F)n1,train,10
CCCc1noc(-c2ccc3nnc(CC(=O)Nc4ccc(C)cc4F)n3c2)n1,train,5
CCCc1noc(C2CC(=O)N(CCc3cccs3)C2)n1,train,5
CCCc1oc(CCC(=O)O)c(C(=O)O)c1C,train,3
CCCn1c(-c2ccc(Br)cc2)nc2ccc(NCc3ccc(F)cc3)nc21,train,5
CCCn1c(-c2ccc(Br)cc2)nc2nc3ccccc3nc21,train,5
CCCn1c(=O)c(CCCOC(=O)NC)nc2ccccc21,train,6
CCCn1c(=O)c(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)nc2ccccc21,train,4
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C#N)cc4)cc3)nc2n(CCC)c1=O,test,5
CCCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(C(C)=O)cc4)cc3)nc2n(CCC)c1=O,train,4
CCCn1c(=O)c2[nH]c(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)nc2n(CC)c1=O,train,11
CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O,train,4
CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O,train,9
CCCn1c(=O)c2ccc(C(=O)NC3CCCC3)cc2n2c(SCC(=O)NC(C)C)nnc12,train,18
CCCn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(Cl)ccc2C)c1=O,train,9
CCCn1c(C)c(C(=O)c2cccc3ccccc23)c2ccccc21,train,1
CCCn1c(CCc2cccc(NS(=O)(=O)c3cnn(CC)c3)c2)nc2ccccc21,test,13
CCCn1c(CNc2ccccc2O)nc2ccccc21,train,1
CCCn1c(NC(=O)c2ccc3ccccc3n2)nc2ccccc21,train,1
CCCn1c(NC(=O)c2cccc(C(N)=O)c2)nc2ccccc21,train,10
CCCn1cc(C(=O)NCC(=O)OCC)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1,train,5
CCCn1cc(CNC(=O)CN2CCN(Cc3ccc(F)cc3)C2=O)c(C)n1,train,5
CCCn1ccc2sc(C)c(C(=O)NCC3CCCCC3)c2c1=O,train,9
CCCn1cnc2c(NCc3ccc(C)s3)nc(NC(CC)CO)nc21,test,5
CCCn1cnc2c(NCc3ccccc3)nc(NC(CC)CO)nc21,train,4
CCCn1cnc2c1c(=O)n(C)c(=O)n2C,train,1
CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C,test,24
CCCn1cnc2cc(CNC(=O)c3cc4cc(Cl)ccc4[nH]3)ccc21,train,12
CCCn1cnc2ccc(-c3noc(C(C)Oc4ccccc4)n3)cc21,train,5
CCCn1nc(C(=O)N2CCCCC2)c2c1CCC(NCCc1ccncc1)C2,train,5
CCCn1nc(C)cc1CN(C)C(=O)c1cn2ccccc2n1,val,4
CCCn1nnc(NC(=O)COc2ccc(C3CCCCC3)cc2)n1,train,1
CCCn1nnc(NC(=O)c2cccc3c(Br)cccc23)n1,train,5
CCCn1nnnc1NC(=O)COc1ccc(Br)cc1,train,7
CCN(C(=O)C1CN(c2cc(-n3cncn3)ncn2)C1)c1ccccc1,train,5
CCN(C(=O)CO)C1CN(C(=NC#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1,train,7
CCN(C(=O)COc1ccccc1OC)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12,train,7
CCN(C(=O)CSc1nc(=O)c2ccccc2[nH]1)c1ccc(C(C)C)cc1,train,5
CCN(C(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccccc1)c1ccccc1,train,5
CCN(C(=O)CSc1nc2cc(OC)c(OC)cc2c2nc(C)nn12)c1cccc(C)c1,train,5
CCN(C(=O)Cn1nc(-c2ccc(C)c(C)c2)ccc1=O)c1ccccc1,val,5
CCN(C(=O)N(CC)c1ccccc1)c1ccccc1,train,1
CCN(C(=O)NC(CCSC)C(=O)O)c1ccccc1,train,9
CCN(C(=O)c1c(O)c2c(Cl)cccc2n(C)c1=O)c1ccccc1,train,5
CCN(C(=O)c1cc(C)cc(OCC(C)Nc2ccncc2)c1)C(C)C,train,5
CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CCN(CC3CCC(NS(=O)(=O)CC)CC3)CC2)C1)C(C)C,train,7
CCN(C(=O)c1cc(OC)c(OC)c(OC)c1)C(c1ccc(OC)cc1)c1c[nH]c2ccccc12,train,5
CCN(C(=O)c1ccc(OC)c(OC)c1)c1ccccc1C,train,4
CCN(C(=O)c1ccccc1OC)c1cc2c(cc1N1CCNCC1C)n(C)c(=O)n2C,train,4
CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,train,2
CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1,train,32
CCN(C)C(=O)c1ccc2c(C(=Nc3ccc(CN4CCCCC4)cc3)c3ccccc3)c(O)[nH]c2c1,train,7
CCN(C)C(C[N+](=O)[O-])=NCc1ccc(Cl)nc1,train,3
CCN(C)N=O,val,2
CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4cnc(C5CC5)nc4)cc23)c1F,train,24
CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)nn2C(C)C)cc1,train,18
CCN(C=O)CCN(CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,2
CCN(C=O)CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,2
CCN(C=O)CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,2
CCN(C=O)CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1,train,2
CCN(CC#N)c1cccc(C)c1,train,4
CCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,9
CCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
CCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)F,train,1
CCN(CC(O)CS(=O)(=O)O)c1cc(OC)cc(OC)c1,train,10
CCN(CC(O)CS(=O)(=O)O)c1cccc(C)c1,train,9
CCN(CC)C(=O)C(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1,train,33
CCN(CC)C(=O)C(C)N(C#N)c1nc(N(C)C)nc(N(C)C)n1,train,5
CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,train,40
CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,train,9
CCN(CC)C(=O)C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3ccccc3-c3cccnc3)cc2F)CC1,train,4
CCN(CC)C(=O)C1(c2ccccc2)CC1CN,train,12
CCN(CC)C(=O)C1C=C(c2ccccc2)C=CN=C1N(CC)CC,test,5
CCN(CC)C(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,train,24
CCN(CC)C(=O)C1CCCN1S(=O)(=O)c1cc2c(cc1C)NC(=O)C(C)O2,val,9
CCN(CC)C(=O)CC(C)(C(=O)C=Cc1ccc(OC)c(OC)c1)C(=O)C=Cc1ccc(OC)c(OC)c1,train,4
CCN(CC)C(=O)COC(=O)C=CC(=O)OC,train,10
CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1CCCOC)CCC3,train,3
CCN(CC)C(=O)CSc1ncc2c(n1)-c1cc(Cl)ccc1N(C)S2(=O)=O,val,4
CCN(CC)C(=O)Cc1c(-c2ccc(OCCF)cc2)nn2c(C)cc(C)nc12,train,5
CCN(CC)C(=O)Cc1ccccc1,test,1
CCN(CC)C(=O)Cc1csc(NS(=O)(=O)c2cccc(Cl)c2C)n1,train,10
CCN(CC)C(=O)Cn1nc(-c2cccs2)c2sc(C)nc2c1=O,train,5
CCN(CC)C(=O)N1CCN(C)CC1,val,6
CCN(CC)C(=O)NC(Cc1ccccc1)C(=O)N1CCCCC1,train,8
CCN(CC)C(=O)Nc1cc(NC(=O)N(CC)CC)c(C)nc1C,val,8
CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1,train,43
CCN(CC)C(=O)Oc1cc(=O)n2c3c(cccc13)CCC2,train,4
CCN(CC)C(=O)SCc1ccc(Cl)cc1,train,2
CCN(CC)C(=O)SCc1ccccc1Cl,test,4
CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2c(C)cc(C)cc2C)c2ccccc12,train,5
CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12,val,7
CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2F)c2ccccc12,train,5
CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(Cl)cc2)c2ccccc12,train,8
CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(F)c(Cl)c2)c2ccccc12,train,7
CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2)c2ccccc12,train,7
CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc(F)cc2F)c2ccccc12,train,7
CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc12,train,7
CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12,train,8
CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2cccc(Br)c2)c2ccccc12,train,7
CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2cccc(Cl)c2)c2ccccc12,train,8
CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2cccc(F)c2)c2ccccc12,train,8
CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccccc2Cl)c2ccccc12,train,5
CCN(CC)C(=O)c1cc(=O)n(CC(=O)Nc2ccccc2F)c2ccccc12,train,5
CCN(CC)C(=O)c1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)c(OC)c1,train,5
CCN(CC)C(=O)c1cc(NS(=O)(=O)c2ccc3[nH]c(=O)cc(C)c3c2)c(OC)c(OC)c1,train,10
CCN(CC)C(=O)c1cc(S(=O)(=O)Cc2ccccc2)c(N2CCC(c3ccccc3)CC2)cc1N(CC)CCN(C)C,train,3
CCN(CC)C(=O)c1ccc(-c2cc(NCCCN3CCCCC3)c3ccccc3n2)cc1,train,5
CCN(CC)C(=O)c1ccc(C(=C2CCNCC2)c2ccccc2)cc1,train,6
CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1,train,10
CCN(CC)C(=O)c1ccc(O)c(OC)c1,train,5
CCN(CC)C(=O)c1ccc(O)cc1,train,9
CCN(CC)C(=O)c1ccc(OC)c(OC)c1,test,5
CCN(CC)C(=O)c1ccc(OC)cc1,train,4
CCN(CC)C(=O)c1ccc(OC)cc1OC,train,4
CCN(CC)C(=O)c1ccc(OCC(=O)N2CCc3ccccc32)c(OC)c1,val,3
CCN(CC)C(=O)c1ccc(OCCNC(C)=O)c(OC)c1,train,3
CCN(CC)C(=O)c1ccc(OCc2ccc3nsnc3c2)c(OC)c1,test,3
CCN(CC)C(=O)c1ccc(OCc2csc(-c3ccco3)n2)c(OC)c1,test,5
CCN(CC)C(=O)c1ccc(OCc2csc(C)n2)c(OC)c1,test,3
CCN(CC)C(=O)c1cccc(C(=O)O)c1,train,17
CCN(CC)C(=O)c1cccc(C)c1,train,61
CCN(CC)C(=O)c1cccc(CO)c1,train,16
CCN(CC)C(=O)c1cccc(NCCC(=O)c2ccc3c(c2)OCO3)c1,train,4
CCN(CC)C(=O)c1cccc(OC)c1,train,5
CCN(CC)C(=O)c1ccccc1,train,5
CCN(CC)C(=O)c1ccccc1OC,train,4
CCN(CC)C(=O)c1cccnc1,val,5
CCN(CC)C(=O)c1sc(NC(=O)C2c3ccccc3Oc3ccccc32)c(C(N)=O)c1C,train,10
CCN(CC)C(=O)c1sc2nc(-c3ccco3)c3c(c2c1N)CCCC3,train,5
CCN(CC)C(=S)SSC(=S)N(CC)CC,train,22
CCN(CC)C(C)C(=O)Nc1c2c(cc3c1CCC3)CCC2,train,3
CCN(CC)C(C)C(=O)c1ccccc1,test,1
CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,train,1
CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1,train,43
CCN(CC)CC(=O)N1N=C(c2cccs2)CC1c1ccco1,train,3
CCN(CC)CC(=O)Nc1c(C)ccc(O)c1C,train,13
CCN(CC)CC(=O)Nc1c(C)cccc1C,train,52
CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)O,train,2
CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC,train,1
CCN(CC)CC(=O)Nc1scc2c1c(=O)oc1ccccc12,test,4
CCN(CC)CC(=O)OC1CCN(c2ccc(C=C(C#N)c3ccc(OC)c(OC)c3)s2)CC1,train,3
CCN(CC)CC(O)c1cc2cc(Br)ccc2s1,val,4
CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21,train,15
CCN(CC)CC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,train,1
CCN(CC)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccc(Br)cc1,train,6
CCN(CC)CCC(=O)c1ccc(OC)c(OC)c1,test,3
CCN(CC)CCCC(C)Nc1c(C#N)c(SC)nc2ccc(F)cc12,train,15
CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12,train,42
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,train,28
CCN(CC)CCCC(C)Nc1nc(C)cc(Nc2ccc3nc(C)cc(N)c3c2)n1,train,9
CCN(CC)CCCCC(NC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)NC(CO)C(=O)OC,train,18
CCN(CC)CCCCCCNc1cc(OC)cc2c(C)ccnc12,train,1
CCN(CC)CCCCNc1ncc2cc(-c3cc(OC)cc(OC)c3)c(NC(=O)NC(C)(C)C)nc2n1,train,6
CCN(CC)CCCN1C(=O)C(=O)C(C(=O)c2sc(C)nc2C)C1c1ccncc1,train,10
CCN(CC)CCCN1CCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1,train,1
CCN(CC)CCCNC(=O)C1CCCN(c2nnc(C)c3c(C)n(-c4ccc(Cl)cc4)nc23)C1,train,8
CCN(CC)CCCNC(=O)c1cnc2c3c(cccc13)-c1ccccc1C2=O,train,5
CCN(CC)CCCNCc1ccc2c(c1)n(C)c(=O)n2C,val,3
CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CCC3=Cc1ccc(C(C)C)cc1,train,4
CCN(CC)CCCNc1ccnc2cc(Cl)ccc12,train,5
CCN(CC)CCCNc1nc(-c2ccc(Cl)cc2)nc2ccccc12,train,6
CCN(CC)CCCOC(=O)C(c1ccccc1)c1ccccc1,test,1
CCN(CC)CCN(C(=O)Cn1c(O)ccc1O)c1nc2cc3c(cc2s1)OCO3,train,5
CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2,train,7
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,val,16
CCN(CC)CCN1C(=O)c2c(c3c4cccc(Cl)c4n(C4OC(CO)C(OC)C(O)C4O)c3c3[nH]c4c(Cl)cccc4c23)C1=O,train,2
CCN(CC)CCN1C(=O)c2ccccc2NC1c1cc(OC)c(OC)c(OC)c1,train,6
CCN(CC)CCN1C(=O)c2ccccc2NC1c1cccc(F)c1,test,14
CCN(CC)CCNC(=O)c1c(C)[nH]c(Cc2c(O)[nH]c3ccc(F)cc23)c1C,train,1
CCN(CC)CCNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O,train,2
CCN(CC)CCNC(=O)c1cc(C#N)c(Cl)cc1OC,train,5
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,val,70
CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC,test,32
CCN(CC)CCNC(=O)c1ccc(Br)cn1,train,5
CCN(CC)CCNC(=O)c1ccc(CN2CC(=O)N3CCCCC3C2=O)cc1,train,5
CCN(CC)CCNC(=O)c1ccc(F)cn1,test,5
CCN(CC)CCNC(=O)c1ccc(N)cc1,test,17
CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1,train,5
CCN(CC)CCNC(=S)Nc1ccc2nc(N3CCN(CC)CC3)cc(C)c2c1,train,18
CCN(CC)CCNS(=O)(=O)c1c(C)c(C)cc2nsnc12,train,5
CCN(CC)CCNc1ccc(CNC=O)c2sc3ccc(OC)cc3c(=O)c12,train,9
CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12,train,10
CCN(CC)CCO,val,4
CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1,train,5
CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,train,8
CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1,train,10
CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1,train,10
CCN(CC)CCOC(=O)C1(C)CCC2(C)CCC3(C)C(=C2C1)CC(=O)C1C2(C)CCC(OC(C)=O)C(C)(C)C2CCC13C,train,2
CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,train,8
CCN(CC)CCOC(=O)C1(c2ccc(OC)c(OC)c2)CCCC1,train,5
CCN(CC)CCOC(=O)CC1(C)Sc2ccccc2NC1=O,train,5
CCN(CC)CCOC(=O)c1ccc(N)cc1,train,20
CCN(CC)CCOC(=O)c1ccc(N)cc1Cl,train,6
CCN(CC)CCOC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1,train,7
CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,train,4
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,train,5
CCN(CC)CCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1,train,17
CCN(CC)CCOc1ccc(Cl)c2cccnc12,train,5
CCN(CC)CCOc1ccc(Nc2nc(-c3ccccc3NC(=O)CCN3CCN(C)CC3)nc3ccccc23)cc1,train,8
CCN(CC)CCOc1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1,train,5
CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,train,5
CCN(CC)CCOc1nc(SC)nc2sc(C)c(C)c12,train,4
CCN(CC)CCc1nc(-c2ccccc2)no1,train,1
CCN(CC)CCn1cnc2c1c(=O)n(C)c(=O)n2C,train,5
CCN(CC)CCn1ncc(N2CCN(C)CC2)c(Cl)c1=O,train,5
CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,train,10
CCN(CC)Cc1ccc(C(=O)N(CCc2ccccc2OC)C2CCNC2)cc1,train,5
CCN(CC)Cc1ccc(OC)c(-c2cc3c(-c4ccc(C(=O)O)c(C(C)C)c4)ccnc3[nH]2)c1,train,3
CCN(CC)Cc1ccc2cc(COC(=O)Nc3ccc(C(O)=NO)cc3)ccc2c1,test,11
CCN(CC)Cc1ccccc1,train,3
CCN(CC)Cc1nnn(-c2nonc2N)c1C(=O)NN=Cc1cc(OC)c(OC)c(OC)c1,train,7
CCN(CC)N=O,val,4
CCN(CC)S(=O)(=O)N1CCC(C(=O)Nc2cccc(CCc3nc4cc(C)ccc4[nH]3)c2)CC1,train,11
CCN(CC)S(=O)(=O)c1cc(-c2nc(C(C)C)cs2)sc1C,train,5
CCN(CC)S(=O)(=O)c1ccc(-n2cnc(C(=O)Nc3cc(C(C)(C)C)ccc3O)c2)cc1,train,14
CCN(CC)S(=O)(=O)c1ccc(C(=O)Nc2cc(C)nn2-c2nc(=O)c(C)c(C)[nH]2)cc1,train,3
CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,train,5
CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc3nc(C)sc3c2)c1,val,1
CCN(CC)S(=O)(=O)c1ccc(OC)c(N2CCN(C(=O)c3ccc(F)cc3C(F)(F)F)CC2)c1,train,5
CCN(CC)S(=O)(=O)c1ccc2c(c1)oc(=O)c1cc(S(=O)(=O)N(CC)CC)ccc12,train,1
CCN(CC)S(=O)(=O)c1cccc(-c2csc(-c3ccccc3)n2)c1,train,5
CCN(CC)S(=O)(=O)c1cnccc1N1CCN(C(C)C)CC1,train,4
CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],train,4
CCN(CC)c1cc(C)nc2ncnn12,train,6
CCN(CC)c1cc(CCC(=O)NCCN(C)C2CCCCC2)ccn1,train,5
CCN(CC)c1cc(Cl)nc(Nc2cc(Cl)nc(N)n2)n1,train,5
CCN(CC)c1cc2oc(=O)c(-c3nc4ccccc4o3)cc2cc1C,train,6
CCN(CC)c1ccc(-c2nc3cc(C(=O)NC)ccc3n2Cc2ccn(CC)n2)cn1,train,5
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)O)ccc2S(=O)(=O)[O-])cc1,test,3
CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,train,14
CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C2c3ccccc3Oc3ccccc32)cc1,val,4
CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1,train,2
CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(C(C)C)cc2)cc1,train,2
CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)cc1,val,2
CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(OC)cc2)cc1,test,2
CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc3c(c2)OCO3)cc1,train,2
CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2C(=O)c2ccccc2OC)cc1,train,3
CCN(CC)c1ccc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(OC)cc2)cc1,train,5
CCN(CC)c1ccc(C=NN(c2ccccc2)c2ccccc2)cc1,train,3
CCN(CC)c1ccc(C=NNC(=O)c2ccc(O)cc2)cc1,test,5
CCN(CC)c1ccc(C=NNC(=O)c2ccncc2)c(O)c1,train,11
CCN(CC)c1ccc(C=Nc2c(C)cc(C)cc2C)c(O)c1,test,5
CCN(CC)c1ccc(C=O)c(O)c1,train,6
CCN(CC)c1ccc(C=O)cc1,train,9
CCN(CC)c1ccc(CN(C(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccn2)cc1,train,6
CCN(CC)c1ccc(N)cc1,train,1
CCN(CC)c1ccc(N2CCN(C(=O)Cn3cccn3)CC2)nn1,train,5
CCN(CC)c1ccc(NC(=O)CN2C(=O)C(C)(C)c3ccccc32)c(C)c1,train,5
CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(=[N+](CC)CC)cc-3oc2c1,train,5
CCN(CC)c1ccc2c(C)cc(=O)oc2c1,train,17
CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2ccccc21,val,8
CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2ccccc2C(=O)N1c1ccccc1B(O)O,train,4
CCN(CC)c1ccc2cc(-c3ccc(OC)cc3)c(=O)oc2c1,val,3
CCN(CC)c1ccc2cc(-c3ccccc3)c(=O)oc2c1,train,3
CCN(CC)c1ccc2cc(-c3nc4cc(C)ccc4o3)c(=O)oc2c1,train,4
CCN(CC)c1ccc2cc(-c3nc4cc(S(N)(=O)=O)ccc4o3)c(=O)oc2c1,train,4
CCN(CC)c1ccc2cc(-c3nc4ccccc4n3C)c(=O)oc2c1,test,3
CCN(CC)c1ccc2cc(-c3nc4ccccc4s3)c(=O)oc2c1,train,4
CCN(CC)c1ccc2cc(C(=O)N3CCN(C(=O)C4=Cc5c(Br)cccc5S4(=O)=O)CC3)c(=O)oc2c1,train,5
CCN(CC)c1ccc2nc3c4ccccc4c(=O)cc-3oc2c1,train,4
CCN(CC)c1nc(C(=O)N2CCN(CC(C)C)CC2)nc2nc(C)cc(C)c12,train,4
CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,train,17
CCN(CC)c1nc(Nc2ccc(Cl)cc2)nc(N(CC)CC)n1,train,4
CCN(CC)c1nc(Nc2ccccc2)c2cnn(C)c2n1,test,5
CCN(CC)c1nc(SC)nc(Cl)c1Cc1ccc(OC)cc1,train,4
CCN(CC)c1nc2c(S(=O)(=O)c3ccc(Cl)cc3)nnn2c2cc(OC)c(OC)cc12,train,5
CCN(CC)c1nc2cc(C(=O)NCc3ccc(C)o3)ccc2c(=O)n1-c1ccccc1,val,5
CCN(CC)c1ncc2c(c1C#N)N(Cc1ccccc1)CC2,train,5
CCN(CC)c1ncc2c(n1)CCC(C(=O)NCc1cccc(OC)c1)C2,test,6
CCN(CC)c1ncnc2c1ncn2C1OC(CO)C(O)C1O,train,5
CCN(CC1CCCO1)C(=S)NC(=O)c1ccc(OC)c(I)c1,train,10
CCN(CC=CC#CC(C)(C)C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1,train,6
CCN(CC=Cc1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1,train,5
CCN(CCC#N)c1ccc(N=Nc2c(Br)cc([N+](=O)[O-])cc2Br)cc1,train,8
CCN(CCC#N)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1,train,8
CCN(CCC#N)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1,train,3
CCN(CCC#N)c1ccccc1,train,5
CCN(CCCC(=O)N1CCC(C(=O)N(C)C)CC1)C(C)Cc1ccc(OC)cc1,test,2
CCN(CCCC(=O)c1ccc(F)cc1)CCc1ccccc1,test,5
CCN(CCCCO)C(C)Cc1ccc(O)cc1,train,1
CCN(CCCCO)C(C)Cc1ccc(OC)cc1,train,5
CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1,val,11
CCN(CCCNC(=O)CCc1nnc2ccc(-c3ccccc3)nn12)c1ccccc1,test,9
CCN(CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1)CCOP(=O)(O)O,train,9
CCN(CCCS(=O)(=O)O)c1cccc(C)c1,train,8
CCN(CCCS(=O)(=O)O)c1cccc(OC)c1,test,8
CCN(CCCc1ccccc1)CCCc1ccccc1,train,10
CCN(CCCl)Cc1ccccc1Br,train,5
CCN(CCN(C)C)C(=O)CNCc1cc(C(N)=O)ccn1,test,5
CCN(CCN(C=O)CCN(CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O,train,1
CCN(CCN(C=O)CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CCN(CCN(C=O)CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(C)=O,train,1
CCN(CCN(C=O)CCO)C(=O)c1ccccc1,train,1
CCN(CCN(CCN(C=O)CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O,train,2
CCN(CCN(CCN(C=O)CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O,val,1
CCN(CCN(CCN(C=O)CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(C)=O)C(C)=O,train,1
CCN(CCN(CCN(C=O)CCO)C(C)=O)C(C)=O,val,1
CCN(CCN(CCN(CCN(C=O)CCN(CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O,train,1
CCN(CCN(CCN(CCN(C=O)CCN(CCN(CCO)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,1
CCN(CCN(CCN(CCN(C=O)CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(=O)c1ccccc1)C(C)=O)C(C)=O,train,1
CCN(CCN(CCN(CCN(C=O)CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O,train,1
CCN(CCN(CCN(CCN(CCN(C=O)CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,2
CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CCN(CCN(CCNC=O)C(=O)c1ccccc1)C(=O)c1ccccc1,test,2
CCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1,train,1
CCN(CCN(CCO)CCN(CCN(CCN(C)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CCN(CCN)c1cccc(C)c1,train,3
CCN(CCO)CCCC(C)Nc1ccnc2cc(Cl)ccc12,train,35
CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1,train,10
CCN(CCO)CCO,train,3
CCN(CCO)Cc1csc2c(Br)cccc12,test,3
CCN(CCO)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1,train,8
CCN(CCO)c1cccc(C)c1,train,5
CCN(CCO)c1nc(N2CCOCC2)c2cnn(C)c2n1,val,5
CCN(CCOC(C)OCC(C)C)c1ccc(N=Nc2ccccc2)cc1,train,9
CCN(CCOP(=O)(O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,2
CCN(Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12)C1CCCCC1,train,2
CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)NCc1ccccc1,train,10
CCN(Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1)C(C)(C)CO,train,10
CCN(Cc1ccc(Cl)nc1)C(C[N+](=O)[O-])=NC,train,40
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(O)cc2S(=O)(=O)O)cc1,train,4
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,train,11
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,11
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccccc1,train,13
CCN(Cc1ccccc1)C(=O)Cn1c(=O)n(C)c2cnc(-c3ccccc3)nc21,train,10
CCN(Cc1ccccc1)c1ccc(-c2noc(CN3CCCC(C)C3)n2)cn1,train,1
CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1,val,11
CCN(Cc1cccnc1)C(=O)CN(c1ccc(OC)nc1)S(=O)(=O)c1ccccc1C,train,5
CCN(Cc1cccnc1)C(=O)c1cccc(Cl)c1C1(C)C(=O)N(Cc2ccc(OC)cc2OC)c2ccc(Cl)cc21,train,6
CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,train,17
CCN(N=Cc1ccc(OC)cc1)c1cc(=O)n(C)c(=O)[nH]1,train,9
CCN(N=O)C(C)Cc1cccc(C(F)(F)F)c1,train,10
CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,train,9
CCN(c1cc(Br)cc(C(=O)O)c1C)C1CCOCC1,train,6
CCN(c1cc(C#CCN2CCOCC2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCC(N(C)CCOC)CC1,train,14
CCN(c1ccccc1)c1cc(=NC)n(C)c(C)n1,train,5
CCN(c1ccsc1C(=O)N1CCSCC1)S(=O)(=O)c1ccccc1,train,5
CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C,train,15
CCN1C(=CC(C)=Cc2sc3ccc4ccccc4c3[n+]2CC)Sc2ccc3ccccc3c21,train,4
CCN1C(=CC(C)=O)Sc2ccc(O)cc21,test,1
CCN1C(=CC(C)=O)Sc2ccc(OC)cc21,train,9
CCN1C(=CC=C2CCCC(C=CC3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21,test,4
CCN1C(=CC=CC2=[N+](CCCCCC(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)c2cc(S(=O)(=O)O)ccc21,train,3
CCN1C(=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,4
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
CCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCCC(=O)O)Oc2ccccc21,train,5
CCN1C(=CC=Cc2oc3ccccc3[n+]2CCCCCC(=O)On2c(O)ccc2O)Oc2ccccc21,train,4
CCN1C(=O)C(O)(CC(=O)c2c(C)n[nH]c2C)c2ccccc21,train,6
CCN1C(=O)C2(c3ccccc31)C(C(=O)c1ccc3c(c1)OCCO3)C(=O)C(=O)N2CC1CCCO1,train,10
CCN1C(=O)CCC1c1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)C(O)C2,train,1
CCN1C(=O)CCC1c1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)C(OC(=O)c1cc(O)c(O)c(O)c1)C2,test,1
CCN1C(=O)CCC1c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2,train,1
CCN1C(=O)CCC1c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(OC(=O)c1cc(O)c(O)c(O)c1)C2,train,1
CCN1C(=O)CNc2ncc(-c3ccc(-c4nc[nH]n4)nc3C)nc21,val,8
CCN1C(=O)COc2cc(-c3noc(C(=O)N4CCN(C)CC4)n3)ccc21,train,3
CCN1C(=O)COc2ccc(-c3csc(NC(=O)CCc4ccc(C)cc4)n3)cc21,train,10
CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21,test,4
CCN1C(=O)NC(=O)C1(NOC)C(N)=O,train,4
CCN1C(=O)NC(c2cc(Br)c(O)c(OC)c2)C(C(=O)OC(C)C)=C1C,train,4
CCN1C(=O)NC(c2ccc(Cl)cc2)C(C(=O)OCCOc2ccccc2)=C1C,test,5
CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C,train,17
CCN1C=C(C(=O)OC)C(c2cc(OC)c(OC)c(OC)c2)C(C(=O)OC)=C1,val,1
CCN1C=C(C(=O)OCc2c(C)noc2C)C(C)=NS1(=O)=O,train,15
CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O,train,9
CCN1CC2(C)CCC(O)C34C1C(CC23)C12CC(=C(C)C1O)C(=O)CC24,train,76
CCN1CC2(C)CCC(O)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6O,train,9
CCN1CC2(C)CCC(OC)C34C2C(O)C2(OCOC25CC(OC)C2CC3(O)C5C2OC)C14,train,49
CCN1CC2(C)CCC(OC)C34C2C(OC(C)=O)C2(OCOC25CC(OC)C2CC3(O)C5C2OC)C14,train,51
CCN1CC2(C)CCC(OC)C34C5CC6CCC(O)(C5C(=O)O6)C(C(O)C23)C14,train,28
CCN1CC2(C)CCC(OC)C34C5CC6CCC(O)(C5C(=O)O6)C(C(OC(=O)c5ccccc5)C23)C14,train,48
CCN1CC2(CCN(CCc3cc(F)ccc3F)CC2)OC(C)C1=O,train,4
CCN1CC2(CO)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14,train,51
CCN1CC2(COC(=O)c3ccccc3-n3c(O)cc(C)c3O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14,train,71
CCN1CC2(COC(=O)c3ccccc3N)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14,train,8
CCN1CC2(COC(=O)c3ccccc3NC(=O)C(C)CC(=O)O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14,train,6
CCN1CC2(COC(=O)c3ccccc3NC(=O)CCC(=O)O)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14,train,3
CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(O)C5C(O)(C(O)C6OC)C(C(OC)C23)C14,train,52
CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14,train,77
CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14,train,104
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,46
CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14,train,72
CCN1CC2(COC)C(OC(=O)CCl)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14,train,46
CCN1CC2(COC)C(OC(C)=O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14,train,116
CCN1CC2(COC)CCC(O)C34C5CC6C(O)C5C(O)(C(O)C6OC)C(C(OC)C23)C14,val,28
CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6O,train,7
CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6OC(C)=O,train,1
CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,train,39
CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14,train,1
CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6OC(C)=O)C(C(OC)C23)C14,train,1
CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(O)(C5C6OC)C(O)(C(OC)C23)C14,train,1
CCN1CC2(COC)CCC(O)C34C5CC6C(OC)CC(OC(C)=O)(C5C6OC(C)=O)C(C(OC)C23)C14,train,5
CCN1CC2(COC)CCC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14,test,50
CCN1CC2(COC)CCC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6C(=O)c5ccc(OC)cc5)C(C(OC)C23)C14,train,88
CCN1CC2(COC)CCC(OC)C34C5CC6(O)C(OC)CC(OC(C)=O)(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14,train,125
CCN1CC2(COC)CCC(OC)C34C5CC6C(OC)CC(O)(C(CC23)C14)C5C6O,train,32
CCN1CC2(COC)CCC(OC)C34C5CC6C(OC)CC(O)(C5C6O)C(C(OC)C23)C14,test,49
CCN1CC2(COC)CCC(OC)C34C5CC6C(OC)CC(OC(C)=O)(C5C6OC(=O)c5ccc(OC)cc5)C(C(OC)C23)C14,train,1
CCN1CC2(COC)CCC(OC)C34C5CC6C(OC)CC7(OCOC7(C(O)C23)C14)C5C6OC,train,1
CCN1CC2(OC(=O)c3ccccc3N)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC,train,6
CCN1CC2(OC(=O)c3ccccc3NC(C)=O)CCC(OC)C34C1C(CC23)C1(O)CC(OC)C2CC4C1(O)C2OC,train,104
CCN1CC2(OC(=O)c3ccccc3NC(C)=O)CCC(OC)C34C2CC(O)(C13)C1(O)CC(OC)C2CC4C1(O)C2OC,train,45
CCN1CCC(Oc2c(C#N)ncc3[nH]c4ncccc4c23)CC1,train,9
CCN1CCC(c2ccc(NC(=O)Nc3ccc(-c4cccc5ncnc(N)c45)cc3)cc2)C(C)C1,test,1
CCN1CCC(n2cc(CNc3cc(Cl)c4ncc(C#N)c(Nc5ccc(F)c(Cl)c5)c4c3)nn2)CC1,train,10
CCN1CCC2(CC1)COc1cc3c(cc12)N(C(=O)c1ccc(-c2ccc(-c4nnc(C)o4)cc2C)cc1)CC3,train,6
CCN1CCC2(CC1)OCCN2C(=O)c1ccc(OC)c(Cl)c1,train,5
CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,val,10
CCN1CCCC1=O,train,3
CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,train,9
CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1O,train,30
CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,val,45
CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC,train,5
CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,train,82
CCN1CCCC1CNCc1ccc(-c2cc(Cl)ccc2Cl)o1,train,3
CCN1CCN(C(=O)Cc2ccc(Nc3ncc(F)c(Nc4ccc(C(=O)Nc5ccccc5Cl)cc4)n3)cc2)CC1,train,10
CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)C(=O)C1=O,train,35
CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O,train,9
CCN1CCN(C(CNS(=O)(=O)c2ccc(Br)cc2)c2cccnc2)CC1,train,9
CCN1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)CC1,train,5
CCN1CCN(C(c2cccnc2)c2cc(Cl)c3cccnc3c2O)CC1,train,4
CCN1CCN(C2OC(C(=O)NCC(=O)OC3OC(C(=O)O)C(O)C(O)C3O)C(O)C(O)C2O)CC1,train,1
CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N(CCO)CCO)oc34)c3sc4ccccc4c23)CC1,train,1
CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1,val,1
CCN1CCN(CCCNC(=O)c2cc(-c3ccc(C)c(C)c3)[nH]c2C)CC1,train,3
CCN1CCN(Cc2ccc(-c3cc4c(NC(C)c5ccccc5)ncnc4[nH]3)cc2)CC1,train,5
CCN1CCN(Cc2ccc(C(=O)Nc3ccc(C)c(Oc4ccc5[nH]c(O)cc5c4)c3)cc2C(F)(F)F)CC1,train,8
CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1,train,18
CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C=Cc4cnc5[nH]ccc5c4OC)c3)cc2C(F)(F)F)CC1,test,5
CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(NC(=O)c4cncc(-c5cccs5)c4)c3)cc2C(F)(F)F)CC1,val,12
CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ccnc5[nH]ccc45)c3)cc2C(F)(F)F)CC1,train,28
CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5[nH]c(C)cc45)c3)cc2C(F)(F)F)CC1,val,10
CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(Oc4ncnc5cc(OC)c(OC)cc45)c3)cc2C(F)(F)F)CC1,train,10
CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1,train,11
CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(CO)n(C(C)C)c5c4)n3)nc2)CC1,train,9
CCN1CCN(Cc2cnc(Nc3cc(-c4cc(F)c5nc(C)n(C(C)C)c5c4)c(F)cn3)nc2)CC1,train,12
CCN1CCN(Cc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2c(F)cccc2Cl)CC1,train,2
CCN1CCN(c2c(Cl)cccc2NC(=O)C(C)(C)C)CC1,train,3
CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1,train,8
CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,train,43
CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1,train,4
CCN1CCN(c2nc3ccccc3nc2C(C#N)S(=O)(=O)c2cc(C)ccc2C)CC1,train,10
CCN1CCN(c2ncc(-c3cc(=O)[nH]c(Nc4cc(Cl)cc(Cl)c4)n3)c(C)n2)CC1,train,8
CCN1CCc2c(cccc2NC(=O)c2ccc3nnc(C)n3n2)C1,train,8
CCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1,test,4
CCN1CCc2c(sc(NC(=S)NC(=O)c3c(Br)cnn3C)c2C(N)=O)C1,test,9
CCN1CCc2nc(NC(=O)C3CCN(S(=O)(=O)c4ccc(Cl)s4)CC3)sc2C1,train,10
CCN1CCn2c3c(c4cc(Br)ccc42)CCCC31,train,5
CCN1Cc2c(ccc(F)c2C#N)OC(C)CNC(=O)c2c(N)nn3ccc1nc23,train,5
CCN1Cc2ccccc2CC1C(=O)O,train,3
CCN=C1CC(O)(CO)CC(NCC(=O)O)=C1OC,train,1
CCN=C1NC2C(OC(CO)C(O)C2O)S1,val,5
CCN=C1Nc2ccc(Cl)cc2C(C)(c2ccccc2)O1,train,13
CCN=C1SC(C(=O)Nc2ccccc2OC)CC(=O)N1CC,train,4
CCN=c1cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c-2cc1C,train,5
CCNC(=O)C#Cc1ccc2c(C(=Nc3ccc(CN(C)C)cc3)c3ccccc3)c(O)[nH]c2c1,val,8
CCNC(=O)C(=O)NCCc1c[nH]c2ccccc12,train,3
CCNC(=O)C(C)Nc1nc(-c2cccnc2)nc2sc(C)c(C)c12,train,1
CCNC(=O)C(C)OC(=O)Nc1ccccc1,train,29
CCNC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2,val,12
CCNC(=O)C1CC(C)CCC1C(C)C,train,29
CCNC(=O)C1Cc2ccccc2N1C(=O)Nc1cccs1,train,9
CCNC(=O)C1OC(n2cnc3c(N)nc(NCCc4ccc(CCC(=O)O)cc4)nc32)C(O)C1O,train,12
CCNC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O,train,4
CCNC(=O)C=Cc1cccc(Br)c1,train,5
CCNC(=O)CC1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21,train,36
CCNC(=O)CCC(N)C(=O)O,train,43
CCNC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCc1ccccc1,train,2
CCNC(=O)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1,train,4
CCNC(=O)N1CCCC(c2cccc(C(=O)N3CCC(C(=O)OCC)CC3)c2)C1,train,6
CCNC(=O)NC(=O)C(C#N)=NOC,train,6
CCNC(=O)NC1CCCC(OC(=O)Nc2ccc(F)cc2)C1,train,17
CCNC(=O)NC1CCCCC1,train,15
CCNC(=O)NCc1nn(CCN2CCCC2)c(=O)c2ccccc12,train,7
CCNC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(-c3ccccc3)nc(OC)c2C=O)cc1,train,20
CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3c(n2)C(C)(C)S(=O)(=O)C3)cc1,test,8
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(C(=O)OC(C)(C)C)C3)cc1,train,16
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(C2COC2)C3)cc1,train,10
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(c2ncccn2)C3)cc1,train,9
CCNC(=O)Nc1ccc(OCC(=O)NCc2cc(OC)cc(OC)c2)nc1,train,13
CCNC(=O)Nc1nc2c(C3CCCO3)c(F)c(-c3cnc(C(C)(C)O)nc3)cc2[nH]1,train,9
CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,train,10
CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1,train,14
CCNC(=O)c1cc2c(-c3cc(OCCN4CCCC4)c(Cl)cc3Cl)nc(N)nc2s1,train,3
CCNC(=O)c1ccc(OC)cc1,test,5
CCNC(=O)c1cccc(C)c1,train,16
CCNC(=O)c1cnn(-c2ccc(-c3nc(CC)no3)cn2)c1C,train,5
CCNC(=O)c1nc(C(=O)NC(C)c2ccc(C)cc2)cs1,train,8
CCNC(=O)c1noc(-c2cc(C(C)C)c(O)cc2O)c1-c1ccc(CN2CCOCC2)cc1,train,18
CCNC(=O)c1noc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(OC)cc1,train,10
CCNC(=S)NCC,train,3
CCNC(=S)NN=Cc1cccc(OCc2c(F)cccc2Cl)c1,train,5
CCNC(C)C(=O)c1ccc(C)cc1,train,1
CCNC(C)Cc1ccc2c(c1)OCO2,train,27
CCNC(C)Cc1ccc2c(c1)OOC2,train,1
CCNC(C)Cc1cccc(C(F)(F)F)c1,train,8
CCNC(Cc1ccccc1)C1CCCO1,train,5
CCNC1(C(N)=O)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1,train,9
CCNC1(c2cccc(OC)c2)CCCCC1=O,train,1
CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,train,11
CCNC1CC(N)C(OC2OC(CN)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O,train,8
CCNC1CCCCC1,test,16
CCNC1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,train,11
CCNCC,train,3
CCNCC(=O)Nc1c(C)cccc1C,train,38
CCNCC(O)COc1ccc(CCOC)cc1,train,16
CCNCC(O)c1cccc(O)c1,train,17
CCNCC1COC2(CCC(C(C)(C)C)CC2)O1,train,6
CCNCCCCOC(=O)c1ccc(OC)c(OC)c1,test,1
CCNCCN(CC)c1nc(Nc2ccc3ncoc3c2)nc(NC(C)C2CCCCC2)n1,train,7
CCNCCN(CCN(CCN(CC)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,val,1
CCNCCN(CCN(CCN(CCN(CC)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,test,1
CCNCCN(CCN(CCN(CCN(CCN(CC)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,val,1
CCNCCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,2
CCNCCN(CCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,2
CCNCCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,2
CCNCCN(CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,2
CCNCCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,1
CCNCCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,3
CCNCCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1,test,1
CCNCCS(=O)(=O)NCC1(c2ccccc2)SC(=NC(=O)C(C)(C)C)NN1C(=O)C(C)(C)C,train,20
CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,train,9
CCNCc1ccccc1,train,1
CCNCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,train,5
CCNP(=S)(OC)OC(C)=CC(=O)OC(C)C,val,12
CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,22
CCNS(=O)(=O)NC(=O)c1csc(CN(CCCc2ccccc2)C(=O)c2cc(OC)c(C)c(OC)c2)n1,train,9
CCNS(=O)(=O)c1cc(-c2c(CC)noc2NC(C)=O)ccc1C,train,15
CCNS(=O)(=O)c1ccc(C)cc1,train,6
CCNS(=O)(=O)c1ccccc1C,train,9
CCNc1cc(C)nc(N2CCN(C(=O)CC(C)C)CC2)n1,train,5
CCNc1cc(N2CCCC(CCC(=O)NCc3cc(F)cc(F)c3)C2)ncn1,train,14
CCNc1ccc2c(C)cc(=O)oc2c1,train,7
CCNc1cccc(C)c1,train,3
CCNc1ccnc(N2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)n1,val,9
CCNc1nc(=O)nc(N)[nH]1,train,23
CCNc1nc(=O)nc(NC(C)(C)C)[nH]1,train,58
CCNc1nc(=O)nc(NC(C)C)[nH]1,train,54
CCNc1nc(=O)nc(NCC)[nH]1,train,21
CCNc1nc(C(N)=O)c(NC(=O)c2cc(-c3ccc(F)cc3)n(C)c2C)s1,test,3
CCNc1nc(CC)c(C(=O)NC(C#N)c2cccs2)s1,test,13
CCNc1nc(Cl)nc(N(CC)CC)n1,train,1
CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,train,37
CCNc1nc(Cl)nc(NC(C)(C)C)n1,train,45
CCNc1nc(Cl)nc(NC(C)C)n1,val,58
CCNc1nc(Cl)nc(NC(C)CC)n1,train,7
CCNc1nc(Cl)nc(NCC)n1,test,39
CCNc1nc(N)nc(Cl)n1,train,33
CCNc1nc(NC(C)(C)C)nc(OC)n1,train,6
CCNc1nc(NC(C)(C)C)nc(S(C)=O)n1,train,16
CCNc1nc(NC(C)(C)C)nc(SC)n1,train,41
CCNc1nc(NC(C)C(C)C)nc(SC)n1,train,11
CCNc1nc(NC(C)C)nc(OC)n1,train,11
CCNc1nc(NC(C)C)nc(SC)n1,test,34
CCNc1nc(NC(C)CC)nc(OC)n1,train,17
CCNc1nc(NCC)n2c(SCC(=O)NC3CCCCC3)nnc2n1,test,10
CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3)nnc2n1,test,9
CCNc1nc(NCC)nc(NN=Cc2ccc(OC)cc2)n1,val,4
CCNc1nc(NCC)nc(Nc2cc(C)cc(C)c2)n1,train,4
CCNc1nc(NCC)nc(Nc2ccc(C)c(C)c2)n1,train,5
CCNc1nc(NCC)nc(Nc2ccc(Cl)c(Cl)c2)n1,test,5
CCNc1nc(NCC)nc(Nc2nc(C)c(C(=O)OCC)s2)n1,train,5
CCNc1nc(NCC)nc(OC)n1,test,5
CCNc1nc(NCC)nc(SC)n1,val,27
CCNc1nc(Nc2cc(F)c(C(=O)N3CCOCC3)cc2OC)ncc1C(F)(F)F,train,18
CCNc1nc(SCC(N)=O)nc2sc3c(c12)CCN(C)C3,train,4
CCNc1nccc(N2CCN(c3ccnc(C4CC4)n3)CC2)n1,val,4
CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,train,8
CCOC(=O)C(=O)C(C)C(=O)OCC,train,2
CCOC(=O)C(=O)Nc1ccccc1C(=O)OCC,test,3
CCOC(=O)C(C#N)(CCN(C)C)c1csc2ccc(C)cc12,train,6
CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,train,24
CCOC(=O)C(C#N)=Cc1ccc(C=C(C#N)C(=O)OCC)cc1,train,1
CCOC(=O)C(C#N)=Cc1ccc(N(CC)CC)cc1,train,3
CCOC(=O)C(C#N)=Cc1ccc(OC)c(OC)c1,train,2
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,train,5
CCOC(=O)C(C)(C)Oc1cccc(CCCCCCCC(=O)O)c1,test,3
CCOC(=O)C(C)(C)Oc1cccc(CCCCCCCCO)c1,test,1
CCOC(=O)C(C)(C)Oc1cccc2c1S(=O)c1ccccc1-2,train,5
CCOC(=O)C(C)C,train,6
CCOC(=O)C(C)CC(Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O,train,22
CCOC(=O)C(C)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1,train,10
CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],train,5
CCOC(=O)C(C)Oc1cc(-n2c(=O)cnn(C)c2=O)c(F)cc1Cl,train,4
CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1,train,13
CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1,val,13
CCOC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1,val,15
CCOC(=O)C(C)Sc1nc(-c2ccccc2)cc(-c2ccccc2)c1C#N,val,3
CCOC(=O)C(C)Sc1ncnc2c1cnn2-c1ccc(C)cc1C,train,7
CCOC(=O)C(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,15
CCOC(=O)C(C)n1cnc2c(nnn2Cc2ccccc2)c1=O,train,3
CCOC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,test,5
CCOC(=O)C(CC)Oc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1,train,4
CCOC(=O)C(CC)c1cc2n(c(=O)c1C#N)CCC21OCCO1,train,5
CCOC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)CCCCCCCCCC(C)CC,train,1
CCOC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)CCCCCCCCCCC(C)CC,train,1
CCOC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)C(CCC(N)=O)NC(=O)CCCCCCCCCCCC(C)CC,train,1
CCOC(=O)C(CCCN=C(N)N)NC(=O)c1ccccc1,train,6
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1,test,10
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O,train,12
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21,train,47
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21,train,10
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O,val,35
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2cc(OC)c(OC)cc2CC1C(=O)O,train,10
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,train,13
CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O,val,10
CCOC(=O)C(CCc1ccccc1)NC1CCc2ccccc2N(CC(=O)O)C1=O,train,18
CCOC(=O)C(CCc1ccccc1)NC1CSC(c2cccs2)CN(CC(=O)O)C1=O,train,10
CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(F)(F)C(F)F,train,8
CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2,train,7
CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Br)cc1,train,7
CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(CC)cc1,train,14
CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)c(C)c1,test,9
CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(C)cc1,train,17
CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc([N+](=O)[O-])cc1Cl,train,13
CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1Br,val,5
CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1C(F)(F)F,test,7
CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccco1,train,6
CCOC(=O)C(Cc1c[nH]c2ccccc12)NC(C)=O,train,11
CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(C)cc1,train,11
CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(OC)c(-n2cnnn2)c1,train,8
CCOC(=O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2c(c1)OCCO2,train,7
CCOC(=O)C(Cc1ccc(F)cc1)NC(=O)C(N)Cc1ccc(N(CCCl)CCCl)cc1,test,5
CCOC(=O)C(Cc1ccc(Nc2nccc3ccncc23)cc1)N=C1C(Br)C(=O)C12CCCCC2,test,8
CCOC(=O)C(Cc1ccc(O)cc1)NC(C)=O,val,5
CCOC(=O)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1,test,17
CCOC(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)c2c(c1O)C(=O)OC(C)C2,train,2
CCOC(=O)C(Cc1ccccc1)NC(=O)c1ccc2c(c1O)C(=O)OC(C)C2,train,5
CCOC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,val,4
CCOC(=O)C(Cc1ccccc1)Sc1nnc(N)s1,train,5
CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl,train,11
CCOC(=O)C(N)CC(N)=O,train,1
CCOC(=O)C(N)CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)OCC)c1ccccc1,train,10
CCOC(=O)C(N)CCCN=C(N)N,train,1
CCOC(=O)C(N)CCSC,train,1
CCOC(=O)C(N)CSc1cc(O)n(-c2ccc(I)cc2)c1O,train,10
CCOC(=O)C(N)Cc1c[nH]c2ccccc12,train,9
CCOC(=O)C(N)Cc1c[nH]cn1,train,1
CCOC(=O)C(N)Cc1ccc(-c2cc(OC(c3ccc(Cl)cc3-n3ccc(C)n3)C(F)(F)F)nc(N)n2)cc1,train,6
CCOC(=O)C(N)Cc1ccc(O)cc1,train,1
CCOC(=O)C(N1CCCC1=O)n1cc(I)c(=O)[nH]c1=O,train,3
CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1,train,10
CCOC(=O)C1(C)CC(=Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)C(=O)N1c1ccccc1,train,10
CCOC(=O)C1(CCCCCCOc2ccc(Cl)cc2)CO1,train,5
CCOC(=O)C1(c2ccccc2)CCC=CC1N(C)C,train,4
CCOC(=O)C1(c2ccccc2)CCN(C)CC1,train,21
CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,train,7
CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,train,5
CCOC(=O)C1(c2ccccc2)N=C(c2ccc(OC)cc2)N(Cc2ccccc2)C1c1ccc(NCc2ccccc2)cc1,train,4
CCOC(=O)C12CCC(O)CC1CCN(Cc1ccccc1)C2,train,5
CCOC(=O)C12CCCC=C1N(Cc1ccc(-c3ccccc3)cc1)C(=O)C2CC(=O)NC,test,3
CCOC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Br)c(O)c(OC)c1,train,3
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc(Cl)c1Cl,train,26
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,train,46
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1C,test,2
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C,train,13
CCOC(=O)C1=C(C)N=C(c2ccccc2)C(C(=O)OCc2ccccc2)C1C#Cc1ccccc1,train,5
CCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2C1c1ccc(-c2ccccc2)cc1,train,9
CCOC(=O)C1=C(C)N=C2CC(c3ccc(Cl)cc3)CC(=O)C2C1c1cc(OC)c(OC)c(OC)c1,train,8
CCOC(=O)C1=C(C)N=C2CC(c3ccc(Cl)cc3)CC(=O)C2C1c1ccc(O)c(OC)c1,train,6
CCOC(=O)C1=C(C)N=C2CC(c3ccc(Cl)cc3)CC(=O)C2C1c1ccc(O)c(OCC)c1,val,8
CCOC(=O)C1=C(C)N=C2CC(c3ccc(Cl)cc3)CC(=O)C2C1c1ccc2c(c1)OCO2,train,8
CCOC(=O)C1=C(C)N=C2CCCC(=O)C2C1c1cc(Br)c(O)c(OC)c1,train,6
CCOC(=O)C1=C(COCCN)N=C(C)C(C(=O)OC)C1c1ccccc1Cl,train,52
CCOC(=O)C1=C(c2ccccc2)N(C)C(=O)NC1c1ccc(O)c(OC)c1,train,2
CCOC(=O)C1=CC(OC(CC)CC)C(NC(C)=O)C(N)C1,train,55
CCOC(=O)C1=CC2(CC)CCCN3CCc4c(n1c1ccccc41)C32,val,19
CCOC(=O)C1=CCC23CCC(C(C)(C=CC=C(C)C(=O)O)OC2=O)C3(OC(C)=O)CC1,test,18
CCOC(=O)C1=CCCCC1S(=O)(=O)Nc1ccc(F)cc1Cl,train,7
CCOC(=O)C1=CN(CC(=O)N2CCN(c3ccc(F)cc3)CC2)S(=O)(=O)N=C1C,val,9
CCOC(=O)C1=Cc2ccc(C(F)(F)C(F)(F)F)cc2N=C(N)C1,train,10
CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(C(=O)OCC)C1,train,25
CCOC(=O)C1=NNC2(c3ccccc3)C(=O)N(c3cccc(Br)c3)C(=O)C12,train,5
CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1,val,9
CCOC(=O)C1C(=N)N(c2ccc(Cl)cc2)C2=C(C(=O)CCC2)C1c1cccs1,train,4
CCOC(=O)C1C(=N)OC(C)=C(C(C)=O)C12C(=O)N(C)c1ccccc12,train,4
CCOC(=O)C1C(=N)OC2=C(C(=O)CC(C)(C)C2)C1c1cc(Br)c(OC)c(OCC)c1,train,10
CCOC(=O)C1C(=N)Oc2c(c(=O)oc3ccccc23)C1c1c(F)cccc1Cl,val,6
CCOC(=O)C1C(=N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Br)cc1,train,6
CCOC(=O)C1C(=N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(Cl)cc1Cl,train,6
CCOC(=O)C1C(=N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(F)cc1F,train,5
CCOC(=O)C1C(=N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(Br)c1,train,4
CCOC(=O)C1C(=N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br,train,5
CCOC(=O)C1C(=N)Oc2c(c(=O)oc3ccccc23)C1c1cccnc1,train,8
CCOC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl,train,4
CCOC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1cc([N+](=O)[O-])ccc1Cl,train,6
CCOC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1Cl,train,4
CCOC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-],train,5
CCOC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1cccnc1,train,8
CCOC(=O)C1C(=N)Oc2cc(O)ccc2C1c1ccc(F)cc1F,train,11
CCOC(=O)C1C(=NC(=O)Cc2ccccc2)c2ccccc2CC12CCCC2,test,4
CCOC(=O)C1C(=O)C(=Cc2c[nH]c3ncccc23)OC1=Nc1ccccc1Cl,train,11
CCOC(=O)C1C(C)=NC(=O)NC1c1ccc(I)o1,train,5
CCOC(=O)C1C(C)=NC(=O)NC1c1ccc(O)cc1,train,4
CCOC(=O)C1C(C)=NC(=S)NC1c1cccc(O)c1,train,2
CCOC(=O)C1C(C=C(C)C)C1(C)C,val,14
CCOC(=O)C1C(O)CC2CCC1N2C,train,15
CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C,train,18
CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)NC(=O)N(C)C1(O)C(F)(F)F,train,17
CCOC(=O)C1C(c2cc(OC)c(OC)c(OC)c2)c2cc3c(cc2OC1(C)OC)OCO3,train,2
CCOC(=O)C1C(c2ccccc2)=NC(=S)NC1c1ccc(O)c(OC)c1,train,4
CCOC(=O)C1C2NC(=S)NC1(C)Oc1ccc(Br)cc12,train,6
CCOC(=O)C1CC(c2ccccc2)N2CCCC12,test,2
CCOC(=O)C1CCC(=O)N1,val,3
CCOC(=O)C1CCC(CNC(=O)NC2CCN(c3ncnc4c3CCCC4)CC2)CC1,train,8
CCOC(=O)C1CCCCC1C(=O)OCC,train,2
CCOC(=O)C1CCCCN1,train,1
CCOC(=O)C1CCCCN1C(=O)C(=O)C1(O)OC(CC(OC)C(C)=CC=CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(=O)C=CC(C)CC2CCC(O)C(OC)C2)CCC1C,train,8
CCOC(=O)C1CCCN(C(=O)C2CCCN(c3ccc(-c4nc(C)no4)cn3)C2)C1,test,7
CCOC(=O)C1CCCN(Cc2cn3c(-c4ccc(Br)cc4)nnc3s2)C1,train,6
CCOC(=O)C1CCCN(S(=O)(=O)c2cc(-c3nc(C)c(C)s3)sc2C)C1,train,7
CCOC(=O)C1CCCN(c2c(CC)cnc3c2c(=O)n(C)c(=O)n3C)C1,train,4
CCOC(=O)C1CCCNC1=O,train,17
CCOC(=O)C1CCN(C(=O)C2CCN(c3ncnc4c3sc3nc(C)cc(C)c34)CC2)CC1,train,5
CCOC(=O)C1CCN(C(=S)Nc2cc(OC)c(Cl)cc2OC)CC1,train,10
CCOC(=O)C1CCN(C(c2ccccn2)c2c(O)cc(C)n(CCOC)c2=O)CC1,train,2
CCOC(=O)C1CCN(CNC(=O)c2ccc(OC)c(OC)c2)CC1,train,6
CCOC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)-c2oncc2CO3)CC1,train,5
CCOC(=O)C1CCN(c2cc(=O)n(C3CCCCC3)c(=O)[nH]2)CC1,train,9
CCOC(=O)C1CCc2sc(NC(=O)C(c3ccccc3)n3cccc3)nc21,train,10
CCOC(=O)C1CCc2sc3ncn(CC(=O)c4ccc(F)cc4)c(=O)c3c21,train,8
CCOC(=O)C1CSC(Cc2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2)N1,train,5
CCOC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(OC)c(CN3CCN(c4ccccc4OC)CC3)c2)N1,test,2
CCOC(=O)C1Cc2ccccc2CN1C(=O)c1ccc(SC)s1,train,3
CCOC(=O)C1Nc2c(Cl)ccc(C(=O)O)c2C2C=CCC12,test,4
CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C,train,30
CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCc1ccc(O)cc1,train,19
CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C,train,5
CCOC(=O)C=CC(=O)N(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)OCc1ccccc1,train,18
CCOC(=O)C=CC(=O)Nc1ccccc1-c1ccccc1NC(=O)C=CC(=O)OCC,train,8
CCOC(=O)C=CC(=O)O,train,9
CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,train,12
CCOC(=O)C=Cc1ccc(O)c(O)c1,test,29
CCOC(=O)C=Cc1ccc(OC)cc1,train,31
CCOC(=O)C=Cc1cccc([N+](=O)[O-])c1,train,2
CCOC(=O)CC(=O)N1CCSC1COc1ccccc1OC,train,10
CCOC(=O)CC(=O)O,train,2
CCOC(=O)CC(=O)OCC,val,11
CCOC(=O)CC(=O)OCC[N+](C)(C)C,train,1
CCOC(=O)CC(=O)c1cc(OC)c(OC)c(OC)c1,train,4
CCOC(=O)CC(C)=O,train,1
CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC,train,7
CCOC(=O)CC(NC(=O)c1cc2cc(OC)ccc2oc1=O)c1ccccc1Cl,train,4
CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC,train,20
CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC,train,11
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,test,19
CCOC(=O)CC1(C#N)c2ccccc2C=CN1C(=O)c1ccccc1,train,5
CCOC(=O)CC1(NC(=O)N2CCc3c([nH]c(-c4ccccc4)nc3=O)C2)CCCCC1,test,12
CCOC(=O)CC1=NC(C)(C)Cc2cc3c(cc21)OCCO3,train,3
CCOC(=O)CC1=Nc2cc(C)c(C)cc2N(CC(=O)NCc2ccc(OC)cc2)C(=O)C1,train,10
CCOC(=O)CCC(=O)C(=O)OCC,train,1
CCOC(=O)CCC(=O)N1CCC(n2nc(C(F)(F)F)n(C)c2=O)CC1,train,4
CCOC(=O)CCC(=O)NCCn1cc(-c2ccoc2)cn1,train,7
CCOC(=O)CCC(=O)NNC(=O)Cc1ccc(Cl)cc1,train,7
CCOC(=O)CCC(=O)Nc1ccc(-c2nnc(N(C)c3ccccc3)s2)cc1,train,18
CCOC(=O)CCC(=O)Nc1ccc(C(=O)OCC)cc1,train,7
CCOC(=O)CCC(=O)Nc1cccc(C(C)=O)c1,train,7
CCOC(=O)CCC(=O)Nc1ccccc1C(=O)Nc1ccccc1,train,7
CCOC(=O)CCC(=O)Nc1ccccc1C(N)=O,train,5
CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,train,61
CCOC(=O)CCC(=O)OCC,train,11
CCOC(=O)CCC(C)C1CCC2C3C(O)CC4CC(=O)CCC4(C)C3CC(=O)C12C,train,1
CCOC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,6
CCOC(=O)CCC(C)C1CCC2C3C(OC(C)=O)C(OC(C)=O)C4CC(OC(C)=O)CCC4(C)C3CCC12C,train,2
CCOC(=O)CCC(C)C1CCC2C3CC(OC(C)=O)C4CC(OC(C)=O)CCC4(C)C3CCC12C,train,2
CCOC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,6
CCOC(=O)CCC(N)C(=O)OCC,train,1
CCOC(=O)CCCC(N)C(=O)OCC,test,1
CCOC(=O)CCCCCCCC(=O)OCC,train,2
CCOC(=O)CCCCCCCCC(=O)OCC,val,5
CCOC(=O)CCCCCCCc1cccc(OCC(=O)OCC)c1,train,1
CCOC(=O)CCCSc1nc2c(c(C(F)(F)F)c1C#N)CC(C)CC2,val,5
CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C)c1ccccn1,train,21
CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C(=N)N)cc1)n2C)c1ccccn1,train,9
CCOC(=O)CCN(Cc1ccccc1)SN(C)C(=O)ON=C(C)SC,train,12
CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C,train,18
CCOC(=O)CCNC(=O)N1CCn2cccc2C1c1ccc(Cl)cc1,train,11
CCOC(=O)CCNCc1ccccc1,train,1
CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1,test,6
CCOC(=O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1,val,1
CCOC(=O)CCc1n[nH]c(=O)[nH]c1=O,train,3
CCOC(=O)CN(C)C(=O)c1nnn(Cc2ccccc2F)c1-c1ccncc1,train,6
CCOC(=O)CN(Cc1cccs1)C(=O)C(NS(=O)(=O)c1cc2ccc(=O)[nH]c2cc1Cl)c1ccccc1OC,test,10
CCOC(=O)CN1CCC(c2nn(C)c(=O)n2-c2ccccc2)CC1,train,6
CCOC(=O)CNC(=O)C(CSC(=O)N(O)c1ccc(Br)cc1)NC(=O)CCC(N)C(=O)OCC,train,26
CCOC(=O)CNC(=O)C1CCCN1C(=O)Cc1ccccc1,train,5
CCOC(=O)CNC(=O)CNC(=O)C(C)NC(=O)C(Cc1ccc(OC(=O)OC(C)(C)C)cc1)NC(=O)OC(C)(C)C,train,56
CCOC(=O)CNC(=O)CSc1ncccc1-c1nc2ccccc2[nH]1,test,9
CCOC(=O)CNC(=O)N1CCN(Cc2nc3ccc(Cl)cc3o2)CC1,test,4
CCOC(=O)CNC(=O)c1c(Cl)cccc1Cl,train,3
CCOC(=O)CNC(=O)c1cc(Br)ccc1OCC(C)C,train,3
CCOC(=O)CNC(=O)c1cc(Cl)ccc1Cl,val,3
CCOC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,train,6
CCOC(=O)CNC(=O)c1ccc(Cl)cc1Cl,train,3
CCOC(=O)CNC(=O)c1ccc(OC(C)=O)cc1,train,3
CCOC(=O)CNC(=O)c1ccc(OC)c([N+](=O)[O-])c1,train,7
CCOC(=O)CNC(=O)c1ccc(OC)cc1,train,2
CCOC(=O)CNC(=O)c1cccc(C)c1,train,2
CCOC(=O)CNC(=O)c1cccc(Cl)c1,train,4
CCOC(=O)CNC(=O)c1cccc(OC)c1,train,3
CCOC(=O)CNC(=O)c1ccccc1Cl,train,4
CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1,train,10
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,train,8
CCOC(=O)COC1CC(NC(=O)OCc2ccccc2)C2OC(C)(C)OC12,test,5
CCOC(=O)COc1c(-c2cccc(OC)c2OC)oc2ccccc2c1=O,train,3
CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl,train,8
CCOC(=O)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl,train,10
CCOC(=O)COc1ccc(C)cc1,train,5
CCOC(=O)COc1ccc(C=C2SC(=S)NC2=O)cc1OC,train,1
CCOC(=O)COc1ccc(Cl)c2cccnc12,train,10
CCOC(=O)COc1ccc2c(c1)CC(NCC(O)c1cccc(Cl)c1)CC2,train,12
CCOC(=O)COc1ccccc1C1CC(c2ccc(OC)cc2)=NN1C(=O)c1cccs1,train,5
CCOC(=O)CP(=O)(OCC)OCC,train,3
CCOC(=O)CS(=O)(=O)c1ccc(C(CO)NC(=O)c2cc3c(Cl)c(Cl)c(C)cc3n2C)cc1,train,13
CCOC(=O)CSc1nc2c(c(-c3ccc(OC)cc3)c1C#N)-c1ccccc1C2=O,test,1
CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(C)c1,train,4
CCOC(=O)CSc1nc2ccc(Nc3nc(N4CCCC4)nc(N4CCCC4)n3)cc2s1,train,4
CCOC(=O)CSc1nc2sc(C)cc2c(=O)n1Cc1ccco1,train,1
CCOC(=O)CSc1nnc(-c2cn(C)nc2OC)n1C,train,5
CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,14
CCOC(=O)C[n+]1cccc2cc(OC)ccc21,train,5
CCOC(=O)Cc1c[nH]c2ccccc12,train,16
CCOC(=O)Cc1cc(-c2ccccc2O)nc2ccc3ccccc3c12,train,4
CCOC(=O)Cc1cc(O)cc(O)c1C(C)=O,train,13
CCOC(=O)Cc1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1,train,3
CCOC(=O)Cc1csc(NC(=O)CNc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)n1,test,47
CCOC(=O)Cc1csc(NC(=O)CSc2nc3sc(C)c(C)c3c(=O)n2C)n1,train,6
CCOC(=O)Cc1csc(NC(=S)NC(=O)c2ccccc2Br)n1,train,8
CCOC(=O)Cc1nc2cc(N3CCN(C)CC3)ccc2[nH]1,train,9
CCOC(=O)Cc1nnc2c(N(CC)c3ccccc3)nc3nonc3n12,train,4
CCOC(=O)Cn1c(-c2cc(C)ccc2C)csc1=Nc1ccc(F)cc1,test,5
CCOC(=O)Cn1c(Sc2nc3c(c(=O)n(C)c(=O)n3C)n2C)nc2ccccc21,train,4
CCOC(=O)Cn1ccc(NC(=O)c2ccc3c(c2)OCO3)n1,train,3
CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1,train,6
CCOC(=O)Cn1nc(-c2ccc3c(c2)N(C)C(=O)CO3)c2ccccc2c1=O,train,5
CCOC(=O)Cn1nc(C(F)(F)F)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1,train,4
CCOC(=O)Cn1ncc2ccccc2c1=O,train,3
CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,train,17
CCOC(=O)N1C(=O)c2ccccc2NC1(C(F)(F)F)C(F)(F)F,train,5
CCOC(=O)N1C=CC(C)=CC2C(N3C(=O)c4ccccc4C3=O)C(=O)N21,train,9
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,test,54
CCOC(=O)N1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1,train,2
CCOC(=O)N1CCC(NC(=O)c2c(OC)cc(=O)n3c2CCC3)CC1,train,2
CCOC(=O)N1CCC(NCCNC(=O)c2ccccc2C)CC1,train,5
CCOC(=O)N1CCC2(CC1)N=C(c1ccccc1O)CC(c1cc(F)ccc1F)N2,train,4
CCOC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)Nc1cccc(OC)c1,train,15
CCOC(=O)N1CCN(C(=O)C(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,train,10
CCOC(=O)N1CCN(C(=O)C(Cc2cccc(C(N)=NO)c2)NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)CC1,train,18
CCOC(=O)N1CCN(C(=O)C2C3C=CC4(CN(c5nc6cc(OC)ccc6s5)C(=O)C24)O3)CC1,train,12
CCOC(=O)N1CCN(C(=O)CCCNc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)CC1,train,46
CCOC(=O)N1CCN(C(=O)CCc2ccnc(N3CCOCC3)c2)CC1,train,5
CCOC(=O)N1CCN(C(=O)CSc2nnc(C)c3cnn(-c4ccc(C)c(C)c4)c23)CC1,train,3
CCOC(=O)N1CCN(C(=O)c2cc(I)ccc2NC(=O)c2ccco2)CC1,train,9
CCOC(=O)N1CCN(CC(O)COC2CC3CCC2(C)C3(C)C)CC1,train,6
CCOC(=O)N1CCN(c2nc(F)c3c(c2F)S(=O)(=O)CCN3CC2CCCO2)CC1,train,7
CCOC(=O)N1CCN(c2nnnn2-c2ccccc2)CC1,train,5
CCOC(=O)N1CCc2[nH]c3ccc(C)cc3c2C1,train,2
CCOC(=O)N1CCc2[nH]c3ccc(Cl)cc3c2C1,train,6
CCOC(=O)N1CCc2c(sc3[nH]c(=S)n(N)c(=O)c23)C1,train,5
CCOC(=O)N1CSCC1C(=O)O,train,4
CCOC(=O)N1c2ccc(C(F)(F)F)cc2C(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(=O)OC)CC1CC,train,6
CCOC(=O)NC(=O)c1ccsc1NC(=O)c1ccc([N+](=O)[O-])s1,train,6
CCOC(=O)NC(=O)c1ccsc1NC(=O)c1nc2ccccc2s1,train,1
CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC,train,22
CCOC(=O)NC1CCC2C(C1)CC1C(=O)OC(C)C1C2C=Cc1ccc(-c2cccc(F)c2)cn1,train,5
CCOC(=O)NCC1CC(=O)N(c2ccc3c(c2)OCO3)C1,train,5
CCOC(=O)NCCCC(=O)NCCc1ccccc1,train,7
CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1,test,32
CCOC(=O)NN=C1C=C2CCC3C(CCC4(C)C3CC3CCCCC34C(C)=O)C2(C)CC1,test,3
CCOC(=O)NNc1nncc2ccccc12,val,16
CCOC(=O)NS(=O)(=O)c1ccc(C)cc1,train,29
CCOC(=O)Nc1cc(-c2ccc(C)c(NS(C)(=O)=O)c2)nn2c(C)nnc12,train,19
CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1,train,4
CCOC(=O)Nc1ccc(C)c(NC(=O)OCC)c1,train,16
CCOC(=O)Nc1ccc(N)cc1,train,16
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N,val,5
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,train,8
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2,train,1
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(CC)CC)c1ccccc1CC2,train,4
CCOC(=O)Nc1cccc(N)c1C,test,16
CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1,train,20
CCOC(=O)Nc1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)cc2)s1,train,9
CCOC(=O)Nc1nc2ccccc2[nH]1,train,10
CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C,train,5
CCOC(=O)OC(C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1,train,17
CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21,train,9
CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CC=C4CC(=O)C=CC4(C)C3C(O)CC21C,train,1
CCOC(=O)OC1(C(=O)OCCl)CCC2C3CC=C4CC(=O)C=CC4(C)C3C(O)CC21C,train,13
CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)NC12CCC(OC)CC2,train,15
CCOC(=O)OCC1OC(Oc2nn(C(C)C)c(C)c2Cc2ccc(OC(C)C)cc2)C(O)C(O)C1O,train,4
CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C(=O)OC)C2OC)cc1OC,train,39
CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCCC(C(=O)NCCc3c(C)nn(CC)c3C)C2)c1C,test,17
CCOC(=O)c1[nH]c2cc(Cl)ccc2c1C(C(=O)NC(C)(C)C)N(C=O)Cc1ccc(Cl)cc1,train,10
CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)CN1CCN(c2ccc(C)cc2C)CC1,train,6
CCOC(=O)c1c(-c2ccco2)csc1NC(=S)NC1CCCC1,train,9
CCOC(=O)c1c(-n2c(O)c3c(c2O)CC(C)=C(C)C3)sc(C)c1C,train,6
CCOC(=O)c1c(C(C#N)C=N)c2ccc(Cl)c(Cl)c2n1C,train,8
CCOC(=O)c1c(C)[nH]c(=O)c(Sc2ccccc2)c1O,train,10
CCOC(=O)c1c(C)[nH]c(C(=O)CSc2cc(C)c3ccc(OC)cc3n2)c1C,train,10
CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCC3CCCO3)CC2)c1C,train,14
CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCn3c2nc2ccccc23)CC1,train,9
CCOC(=O)c1c(C)c(C(=O)NC(C)c2ccccc2)c(C)n1CC,train,5
CCOC(=O)c1c(C)cc(O)c(C=O)c1O,train,17
CCOC(=O)c1c(C)cc(O)cc1O,train,3
CCOC(=O)c1c(C)n(-c2cccc(C)c2)c2ccc(OC)cc12,val,2
CCOC(=O)c1c(C)n(-c2ccccc2)c2cc(Br)c(OC)cc12,train,2
CCOC(=O)c1c(C)n(C)c2ccc(O)cc12,test,5
CCOC(=O)c1c(C)n(C2CCCCC2)c2cc(Br)c(O)cc12,train,2
CCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccc(O)cc12,train,8
CCOC(=O)c1c(C)n(CCOCc2ccccc2Cl)c2c1cc(O)c1ccccc12,train,2
CCOC(=O)c1c(C)n(CCOc2cccc(Cl)c2Cl)c2ccc(O)cc12,train,4
CCOC(=O)c1c(C)n(CCOc2ccccc2Cl)c2ccc(O)cc12,test,4
CCOC(=O)c1c(C)n(CCSCC)c2c1cc(O)c1ccccc12,train,4
CCOC(=O)c1c(C)n[nH]c1S(=O)(=O)N1CCOCC1,train,10
CCOC(=O)c1c(C)nc(C)c(C(=O)OCC)c1-c1ccccc1CCC(=O)OC(C)(C)C,train,2
CCOC(=O)c1c(C)nc2n(CCN(CC)CC)c3ccccc3n12,train,4
CCOC(=O)c1c(C)nc2sc3c(=O)[nH]nnc3c2c1-c1ccc(Cl)cc1,train,7
CCOC(=O)c1c(C)nsc1Nc1cc(Cl)ccc1Cl,train,5
CCOC(=O)c1c(CC(C#N)(c2ccccc2)c2ccccc2)n(C)c2cc(Br)c(OC)cc12,train,4
CCOC(=O)c1c(CC(C)C)csc1NC(=O)c1cccc(-n2c(O)ccc2O)c1,train,9
CCOC(=O)c1c(CN2CCCCC2)n(-c2ccccc2)c2cc(Br)c(OC)cc12,train,2
CCOC(=O)c1c(CN2CCN(c3ccccc3C)CC2)n(Cc2ccccc2)c2cc(Br)c(O)cc12,train,7
CCOC(=O)c1c(CNc2cccc(Cl)c2)n(-c2ccccc2)c2cc(Br)c(OC)cc12,test,4
CCOC(=O)c1c(COCC(=O)O)nc(C)c(C(=O)OC)c1-c1ccccc1Cl,train,12
CCOC(=O)c1c(COCCN)nc(C)c(C(=O)OC)c1-c1ccccc1Cl,train,9
CCOC(=O)c1c(CSCc2ccccc2)n(-c2ccccc2)c2cc(Br)c(OC)cc12,train,3
CCOC(=O)c1c(CSc2ccc(C)cc2)n(C)c2cc(Br)c(OC(C)=O)cc12,train,5
CCOC(=O)c1c(CSc2ccccc2)n(C)c2cc(Br)c(O)c(CN(C)C)c12,test,6
CCOC(=O)c1c(CSc2ccccn2)n(C)c2cc(Br)c(O)cc12,train,4
CCOC(=O)c1c(Cn2cnnn2)n(-c2ccccc2)c2cc(Br)c(OC)cc12,train,2
CCOC(=O)c1c(N)[nH]c2cc(-c3c(C)noc3C)c(OC)cc12,train,9
CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,train,6
CCOC(=O)c1c(NC(=O)C2CC2c2ccc(C(C)(C)C)cc2)sc(C(N)=O)c1C,train,5
CCOC(=O)c1c(NC(=O)CCC2CCCC2)sc(C(C)=O)c1C,train,5
CCOC(=O)c1c(NC(=O)CN(CC)CC)sc2c1CCCC2=O,val,4
CCOC(=O)c1c(NC(=O)CN2CC3(C)CC2CC(C)(C)C3)sc2c1CCC(C)C2,test,5
CCOC(=O)c1c(NC(=O)CN2CCN(C(=O)c3ccco3)CC2)sc2c1CCC2,train,4
CCOC(=O)c1c(NC(=O)CN2CCc3ccccc32)sc2c1CCN(C(=O)OCC)C2,train,2
CCOC(=O)c1c(NC(=O)CSc2nnc3c(n2)[nH]c2c(C)cc(C)cc23)sc2c1CCCC2,train,8
CCOC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc(C(N)=O)c1C,train,1
CCOC(=O)c1c(NC(=O)c2cc(OC)c(OC)c(OC)c2)sc(C(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1C,train,4
CCOC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CCCCCCCCCC2,train,5
CCOC(=O)c1c(NC(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CCC(CC)C2,train,3
CCOC(=O)c1c(NC(=S)N2CCOCC2)sc2c1C(C)CCC2,train,10
CCOC(=O)c1c(NC(=S)NCc2ccccc2)sc2c1CC(C)(CC)OC2,train,14
CCOC(=O)c1c(NCc2ccc(C)cc2)c2ccc(Cl)cc2[nH]c1=O,train,9
CCOC(=O)c1c(O)c(=O)[nH]c2ccccc12,train,19
CCOC(=O)c1c(SC)[nH]n2c(=O)c3c(nc12)CCCC3,train,10
CCOC(=O)c1c2c3c(cccc3[nH]c1=O)C(=O)c1ccccc1-2,train,10
CCOC(=O)c1c[nH]c2c(ccc3cccnc32)c1=O,train,9
CCOC(=O)c1c[nH]c2ccc3c(SC)ncnc3c2c1=O,val,5
CCOC(=O)c1c[nH]c2ccccc12,test,7
CCOC(=O)c1cc(-c2cc(Cl)ccc2C(=O)O)n(C)c1C,train,9
CCOC(=O)c1cc(-c2ccc(OC)cc2)nn1CC(O)COc1ccc(Cl)cc1,val,5
CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)CSc1nnc(-c2ccco2)o1,train,10
CCOC(=O)c1cc(-c2csc(Nc3c(C)cc(C)cc3C)n2)on1,train,1
CCOC(=O)c1cc(=O)n(-c2ccccc2)[nH]1,train,16
CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C,val,10
CCOC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1cc(=O)oc3ccc(OCC)cc13)c(=O)n2C,train,3
CCOC(=O)c1cc(CC)sc1NC(=O)CCN1CCOCC1,train,4
CCOC(=O)c1cc(CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)on1,test,5
CCOC(=O)c1cc(NC(=O)C(C)c2ccc(CC(C)C)cc2)ccc1O,train,14
CCOC(=O)c1cc(O)c(O)c(O)c1,test,33
CCOC(=O)c1cc2c(=O)c3cc(C(C)C)ccc3oc2nc1C,train,4
CCOC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O,train,5
CCOC(=O)c1cc2cc(Br)ccc2oc1=O,train,2
CCOC(=O)c1cc2cc(N3CCNCC3)ccc2o1,train,5
CCOC(=O)c1cc2cc(NC(=O)C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)ccc2s1,train,16
CCOC(=O)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3,train,1
CCOC(=O)c1cc2ccc(O)cc2oc1=O,train,1
CCOC(=O)c1cc2ccccc2n1S(=O)(=O)c1ccc(C)cc1,train,5
CCOC(=O)c1cc2ccccc2oc1=O,train,8
CCOC(=O)c1cc2n(n1)C(C(F)(F)C(F)(F)F)CC(C)N2,train,6
CCOC(=O)c1ccc(-c2ncc(C(=O)OCC)s2)nc1,train,5
CCOC(=O)c1ccc(-n2cc(Cc3cnc(OCC)nc3)c(=O)nc2SCc2ccc(F)cc2)cc1,train,6
CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1,train,10
CCOC(=O)c1ccc(C2CCC(NCC(O)COc3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1,train,9
CCOC(=O)c1ccc(CC(=O)c2ccc(O)c(O)c2O)o1,test,12
CCOC(=O)c1ccc(CN(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)S(=O)(=O)c2c(C)cc(C)cc2C)o1,train,10
CCOC(=O)c1ccc(CNC(=O)C2(C)COC(c3ccccc3)OC2)o1,train,10
CCOC(=O)c1ccc(COc2ccc(-c3cnc4ccccc4n3)cc2)o1,train,5
CCOC(=O)c1ccc(N(C)C)cc1,train,26
CCOC(=O)c1ccc(N(C)c2csc(-c3ccccc3)n2)cc1,train,5
CCOC(=O)c1ccc(N)cc1,train,43
CCOC(=O)c1ccc(N2C(=O)Cc3cc(OCC)c(OCC)cc3C2c2ccc(OCC)c(OCC)c2)cc1,train,61
CCOC(=O)c1ccc(NC(=O)C=C(C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C)cc1,train,5
CCOC(=O)c1ccc(NC(=O)C=CC(=O)O)cc1,train,4
CCOC(=O)c1ccc(NC(=O)CCC(=O)O)cc1,train,4
CCOC(=O)c1ccc(NC(=O)CSc2cc(N3CCC(C(=O)NC4CC4)CC3)ncn2)cc1,train,21
CCOC(=O)c1ccc(NC(=O)CSc2nc(=O)c3ccccc3[nH]2)cc1,train,5
CCOC(=O)c1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)cc1,train,5
CCOC(=O)c1ccc(NC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,val,1
CCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1,train,18
CCOC(=O)c1ccc(NC(=O)OC2C(CO)OC(OC)C(OC(=O)Nc3ccc4c(c3)OCO4)C2OC(=O)Nc2ccc3c(c2)OCO3)cc1,train,7
CCOC(=O)c1ccc(NC2CCCCC2)c(N)c1,val,5
CCOC(=O)c1ccc(O)c(O)c1,train,9
CCOC(=O)c1ccc(O)c(OC)c1,train,13
CCOC(=O)c1ccc(O)c([N+](=O)[O-])c1,train,15
CCOC(=O)c1ccc(O)cc1,train,30
CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1,train,8
CCOC(=O)c1ccc(OC)c(OC)c1,val,2
CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cc1,train,5
CCOC(=O)c1ccc2[nH]c(-c3ccccc3)cc(=O)c2c1,test,6
CCOC(=O)c1ccc2[nH]c(=O)c(C)c(O)c2c1,train,4
CCOC(=O)c1ccc2[nH]c(=O)c(CC)c(O)c2c1,train,4
CCOC(=O)c1ccc2[nH]c(=O)c(Cc3ccccc3)c(O)c2c1,test,6
CCOC(=O)c1ccc2nc3c(=O)[nH]c(=O)nc-3n(CCc3ccc(OC)c(OC)c3)c2c1,train,7
CCOC(=O)c1cccc(N)c1,train,14
CCOC(=O)c1cccc(N2CCN(C(=O)OC(C)(C)C)CC2)c1,train,16
CCOC(=O)c1cccc(NC(=O)CCCCCCCSc2nnc(Cc3nn(C)c(=O)c4ccccc34)n2C)c1,train,19
CCOC(=O)c1cccc(NC(=O)COc2ccc3c(C)cc(=O)oc3c2)c1,train,8
CCOC(=O)c1cccc(NC(=O)CSc2nnc(C)n2CC2CCCO2)c1,train,9
CCOC(=O)c1cccc(NC(=O)c2cc(OC)cc(OC)c2)c1,train,7
CCOC(=O)c1cccc(NS(=O)(=O)c2cc(-c3cc(C)[nH]n3)ccc2C)c1,train,13
CCOC(=O)c1cccc(Nc2cc(OC)cc3ccccc23)c1,train,5
CCOC(=O)c1cccc(O)c1,train,3
CCOC(=O)c1ccccc1,train,7
CCOC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12,train,6
CCOC(=O)c1ccccc1-n1c(O)c2c(c1O)C1(C)c3ccccc3C2(C)c2ccccc21,train,2
CCOC(=O)c1ccccc1C(=O)O,train,12
CCOC(=O)c1ccccc1C(=O)OCC,train,34
CCOC(=O)c1ccccc1N,test,5
CCOC(=O)c1ccccc1NC(=O)C(=O)Nc1ccccc1C(=O)OCC,train,3
CCOC(=O)c1ccccc1NC(=O)C(C)C,train,4
CCOC(=O)c1ccccc1NC(=O)c1cc(OC)c(OC)c(OC)c1,train,3
CCOC(=O)c1ccccc1OC,train,4
CCOC(=O)c1cccn2c(I)cnc12,test,6
CCOC(=O)c1ccnc(CNCC(=O)N(CC)CCN(C)C)c1,train,5
CCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(Cl)c(F)cc2c1=O,train,3
CCOC(=O)c1cn(C2CC2)c2c(OC)c(F)c(F)cc2c1=O,train,2
CCOC(=O)c1cn(CC)c2cc(-n3cc(C4CC4)nn3)c(F)cc2c1=O,test,6
CCOC(=O)c1cn(CC2CCOCC2)c2cc(Cl)cc(Cl)c2c1=O,train,4
CCOC(=O)c1cn(CCN2CCN(C(=O)OC(C)(C)C)CC2)nn1,train,5
CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)OCC2C,train,6
CCOC(=O)c1cn2cc(-c3ccc(F)cc3)[nH]c(=O)c2n1,train,6
CCOC(=O)c1cn2cc(Br)nc(NC(C)CC)c2n1,train,4
CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C,train,28
CCOC(=O)c1cnc(N)nc1N,train,16
CCOC(=O)c1cnc(NC2(c3ccccc3)CC2)nc1,train,5
CCOC(=O)c1cnc(SC)nc1N1CC(=O)N(C(=O)OC(C)(C)C)CC12CCCCC2,train,4
CCOC(=O)c1cnc(SC)nc1SCC(=O)Nc1onc(C)c1C,train,9
CCOC(=O)c1cnc(SCCN2CCCCC2)nc1N,train,5
CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1NCc1ccco1,train,3
CCOC(=O)c1cnc2c(C)cc(Cl)cc2c1N1CCN(Cc2ccccc2)CC1,val,5
CCOC(=O)c1cnc2cc(-c3ccc(C(C)(C)C)cc3)nn2c1C,train,5
CCOC(=O)c1cnc2cc(Cl)ccc2c1Sc1nnc(-c2ccncc2)n1C,train,4
CCOC(=O)c1cnc2ccc(-c3cncc(NS(=O)(=O)c4ccccc4)c3)cn12,train,10
CCOC(=O)c1cnc2ccc(OC(F)(F)F)cc2c1Nc1ccccc1C(=O)O,train,8
CCOC(=O)c1cnc2ccc(OC)nc2c1Br,train,4
CCOC(=O)c1cnc2ccc(OCC)cc2c1Sc1nc(C)cc(C)c1C#N,train,5
CCOC(=O)c1cncn1C(C)c1ccccc1,train,38
CCOC(=O)c1cnn(-c2cc(Oc3ccc(NC(C)=O)cc3)nc(SC)n2)c1C(F)(F)F,train,15
CCOC(=O)c1cnn(-c2ccc(NC(=O)C(Cl)=C(Cl)Cl)cc2)c1C(F)(F)F,test,5
CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1,train,8
CCOC(=O)c1cnn(-c2nc(OCC)cc(OCC)n2)c1C,val,6
CCOC(=O)c1cnn(-c2nnc(C)c3c(C)n(-c4ccccc4F)nc23)c1N,train,5
CCOC(=O)c1cnn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,train,14
CCOC(=O)c1cnn2ccc(NC(=O)C3CC=CCC3)cc12,test,11
CCOC(=O)c1csc(=NN=Cc2ccc(OC)c(OC)c2)n1C,train,5
CCOC(=O)c1csc(NC(=O)C2CC(=O)N(Cc3ccco3)C2)n1,train,10
CCOC(=O)c1csc(Nc2ccc(Cl)cc2)n1,train,10
CCOC(=O)c1nc(Br)n(C(C)C)c1C(O)c1ccc(Cl)cc1,train,9
CCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1,train,5
CCOC(=O)c1nc2nc(-c3cccs3)cc(C(F)(F)F)n2n1,train,4
CCOC(=O)c1ncn2c1C1CCCN1C(=O)c1cc(OC)ccc1-2,train,5
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,train,14
CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)cc1NC(=O)C1CCCC1,train,5
CCOC(=O)c1nn(-c2ccc(F)cc2Cl)c(C)c1C(C)=O,train,4
CCOC(=O)c1nn(-c2cccc(OC)c2)c2nnc(Cc3cccs3)c(=O)n12,train,5
CCOC(=O)c1nn(-c2ccccc2C)c(=O)cc1OCC(=O)Nc1ccc(Cl)c(Cl)c1,train,9
CCOC(=O)c1nn(-c2ccccc2F)c2nc(Nc3ccccc3)cc(=O)n12,test,10
CCOC(=O)c1nnn2c1nc(Sc1nc3ccccc3[nH]1)c1ccccc12,train,10
CCOC(=O)c1noc(N)c1-c1ccccc1,train,1
CCOC(=O)c1oc2cc(O)cc(O)c2c(=O)c1OCc1ccccc1,train,1
CCOC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc2c(c1)OCCO2,train,18
CCOC(=O)c1oc2cccc(OCC(O)CN3CCCCC3)c2c1C,train,5
CCOC(=O)c1oc2ccccc2c1NC(=O)c1cc(C)n(C)n1,train,5
CCOC(=O)c1oc2nc(-c3cccs3)cc(-c3ccco3)c2c1N,train,5
CCOC(=O)c1sc(-c2ccc(C)cc2)cc1NC(=S)N1CCCN(C)CC1,train,4
CCOC(=O)c1sc(-c2ccc(OCC(C)C)c(C#N)c2)nc1C,train,5
CCOC(=O)c1sc(=Nc2ccc(OC)cc2)n(CCO)c1C,val,7
CCOC(=O)c1sc(C)c(C(N)=O)c1N=C1CCCCCN1,train,9
CCOC(=O)c1sc(C)c2c(=O)n(C3CCCCC3)nnc12,train,5
CCOC(=O)c1sc(C)c2c(=O)n(CC(=O)Nc3ccc(C)cc3)c(C)nc12,val,9
CCOC(=O)c1sc(N)nc1-c1ccccc1,train,4
CCOC(=O)c1sc(N2C(=O)C(=O)C(C(=O)c3ccc(C)c(F)c3)C2c2cccnc2)nc1C,train,10
CCOC(=O)c1sc(N2N=C(C)C(=Cc3cc4c(cc3OC)OCO4)C2=O)nc1C,train,4
CCOC(=O)c1sc(N2N=C(C)C(=Cc3ccc4c(c3)OCO4)C2=O)nc1C,train,3
CCOC(=O)c1sc(NC(=O)C(C(C)C)n2c(=O)[nH]c3ccccc3c2=O)nc1C,train,10
CCOC(=O)c1sc(NC(=O)C=Cc2ccccc2)c(C(=O)OCC)c1C,train,6
CCOC(=O)c1sc(NC(=O)c2cc(OC)cc(OC)c2)c(C#N)c1C,train,4
CCOC(=O)c1sc(NC(=O)c2ccco2)c(SC#N)c1C,test,5
CCOC(=O)c1sc(NCCOCc2ccccc2)nc1C,val,4
CCOC(=O)c1sc2[nH]c(CN3CCN(C)CC3)nc(=O)c2c1C,train,5
CCOC(=O)c1sc2nc3c(cc2c1NC(=O)CNCC(C)C)COC(C)(C)C3,val,5
CCOC(=O)c1sc2nccc(N(C)C)c2c1N=CN(C)C,train,6
CCOC(=O)c1sc2nccc3c2c1N=CN3c1ccccc1,train,5
CCOC(=O)c1sc2ncnc(-n3nc(C)cc3C)c2c1C,train,5
CCOC(=O)c1sc2nnc(SCC(=O)c3cccs3)n2c1C,train,4
CCOC(=O)n1ccn(C)c1=S,train,12
CCOC(=O)n1nc(N)c2c1C(C)(C)N(C(=O)OC(C)(C)C)C2,train,6
CCOC(CC(OCC)OCC)OCC,train,1
CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1,train,5
CCOC(COc1ccc(C(F)(F)F)cc1)CSc1ccc(OCC(=O)O)c(C)c1,train,5
CCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,train,15
CCOC(Cc1ccc(OCCn2c(C)ccc2-c2ccc(SC)cc2)cc1)C(=O)O,train,15
CCOC(O)=c1cc(O)c(=C(O)C2CC2)c(O)c1,train,20
CCOC(OCC)C(O)COP(=O)(O)O,train,4
CCOC(OCC)P(=O)(O)CCCNCc1ccc(Cl)c(Cl)c1,train,8
CCOC([O-])=Nc1c[n+](N2CCOCC2)no1,train,3
CCOC(c1ccc(O)cc1)C(Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1,test,2
CCOC(c1ccc(O)cc1)C(Oc1ccc(C=Cc2cc(OC)cc(OC)c2)cc1)c1cc(O)cc(O)c1,train,1
CCOC(c1ccc(O)cc1)C(Oc1ccc(C=Cc2cc(OC)cc(OC)c2)cc1)c1cc(OC)cc(OC)c1,test,1
CCOC(c1ccc(O)cc1)C1c2cc(O)cc(O)c2C(c2ccc(O)cc2)C1c1cc(O)cc(O)c1,train,1
CCOC(c1ccc(O)cc1)C1c2cc(O)cc(O)c2C(c2ccc(O)cc2)C1c1cc(OC)cc(OC)c1,train,2
CCOC(c1ccc(O)cc1)C1c2cc(OC)cc(OC)c2C(c2ccc(O)cc2)C1c1cc(O)cc(O)c1,test,1
CCOC12CC(OC)C3(O)CC(C1C3OC(=O)c1ccc(OC)cc1)C13C(OC)CC(O)C4(COC)CN(CC)C1C2C(OC)C43,val,73
CCOC1C(OC)C(C)OC(OC2CC3C(C)=CC4C(=CC5C(=O)C(C)C(OC6CCC(N(C)C)C(C)O6)CCCC(CC)OC(=O)CC54)C3C2)C1OC,train,9
CCOC1C(OC)C(C)OC(OC2CC3CCC4C(=CC5C(=O)C(C)C(OC6CCC(N(C)C)C(C)O6)CCCC(CC)OC(=O)CC54)C3C2)C1OC,train,11
CCOC1C=CC(OC(=O)c2ccccc2)C(O)C1(O)COC(=O)c1ccccc1,train,22
CCOC1CC2C(C(=O)OC)=COC(OC3OC(CO)C(O)C(O)C3O)C2C(C)O1,train,3
CCOC1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)C(c2ccc(C(=O)O)cc2)C1,train,4
CCOC1CN(C2CCC(O)(c3ccc4c(c3)OCO4)CC2)CC1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1,train,30
CCOC1COCCC1NC(=O)c1cccn2c(=O)cc(C)nc12,train,5
CCOC1OC(=O)CC1NC(=O)C1CCCN1C(=O)C(NC(=O)c1ccc(N)c(Cl)c1)C(C)(C)C,train,10
CCOC1OC(=O)c2cc3ccc4c(c3c(-c3ccc5c(c3)OCO5)c21)OCO4,train,11
CCOC1OC(C(=O)O)C(O)C(O)C1O,train,2
CCOC1OC2C(CO)OC(n3cnc4c(N)ncnc43)C2O1,train,4
CCOC1OC2CC3(C)C4C(OC5OC(CO)C(O)C(O)C5O)CC5C(C)(C)C(OC6OCC(O)C(O)C6O)CCC56CC46CCC3(C)C2CC1C,train,47
CCOC1OC2c3cc4c(cc3CCN(C)C2c2ccc3c(c21)OCO3)OCO4,train,8
CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C,train,36
CCOC1c2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c2N1C)OCO4,train,21
CCOC=C(C(=O)OCC)C(=O)OCC,train,3
CCOCC(=O)Nc1cc(C)nn1-c1nc(=O)c2c([nH]1)CCC2,train,10
CCOCC(O)C(N)C(=O)O,val,1
CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1,train,5
CCOCC1(COCC)CCC(c2[nH]ncc2CN(C)CCNC)CC1,val,5
CCOCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCC(C)CC1,train,15
CCOCCCNC(=O)C1CCN(c2nnc3c(Cl)cccn23)CC1,train,6
CCOCCCNC(=O)N1CC(c2nc(C)no2)C2(CCOCC2)C1,train,4
CCOCCCNS(=O)(=O)c1cc(-c2cc(C)[nH]n2)sc1C,train,16
CCOCCCNc1ccc(-c2nnc(-c3ccc(C)cc3)o2)cn1,test,6
CCOCCCn1c(SCC(=O)NCc2ccc(C)cc2)nc2c(sc3ccccc32)c1=O,train,3
CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1,train,31
CCOCCOC(=O)C(C#N)C1=CC(=NCCCOC)CCC1,val,17
CCOCCOC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,train,11
CCOCCOC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2C1c1cc(Cl)c(O)c(OC)c1,train,6
CCOCCOC(=O)C1=C(C)N=C2CCCC(=O)C2C1c1cc(Cl)c(O)c(OC)c1,train,7
CCOCCOC(=O)C1C(C)=NC2(O)c3ccccc3C(=O)C12O,val,5
CCOCCOC(=O)Nc1ccc(C)c(NC(=O)OCCOCC)c1,train,16
CCOCCOC(=O)Nc1ccc(C)cc1,train,16
CCOCCOCCOCCO,train,3
CCOCCOc1ccccc1C(N)=O,train,9
CCOCCSc1nnc(CNC(=O)c2ccc(F)cc2)o1,train,10
CCOCCc1ccc(OCCNc2ncnc(CC)c2Cl)c(C)c1C,train,9
CCOCCn1c(=O)c2c(OCC)c(C)cnc2n(C)c1=O,train,5
CCOCCn1c(C)c(C(=O)OCC)c2cc(O)c3ccccc3c21,train,2
CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21,train,14
CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21,train,6
CCOCCn1cc(C(=O)Nc2ccc(-n3nc(-c4cccnc4)cc3C(F)(F)F)cn2)ccc1=O,train,14
CCOCN(C(=O)C(=O)O)c1c(C)cccc1CC,test,11
CCOCN(C(=O)CCl)c1c(C)cccc1CC,train,41
CCOCN(C(=O)CS(=O)(=O)O)c1c(C)cccc1CC,train,8
CCOCc1cc(OC)c(-c2ccc(CC(NC(=O)c3c(F)cccc3F)C(=O)O)cc2)c(OC)c1,train,11
CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O,train,4
CCOCc1nnc(NC(=O)c2cccc(NC(=O)c3ccccc3)c2)s1,train,9
CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F,train,2
CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CSC12)c1nsc(NP(=O)(O)O)n1,train,1
CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CSC12)c1nsc(NP(=O)([O-])O)n1,train,5
CCON=C(CC)C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O,test,13
CCON=C(OC(=O)c1ccccc1)c1c(OC)ccc(Cl)c1OC,train,14
CCOP(=O)(C(=O)c1c(C)cc(C)cc1C)c1ccccc1,train,9
CCOP(=O)(CN(CCO)CCO)OCC,test,2
CCOP(=O)(Cc1ccc(C(=O)Nc2ccc(Br)cc2C#N)cc1)OCC,train,15
CCOP(=O)(N=C1SCCS1)OCC,train,6
CCOP(=O)(NC(C)C)Oc1ccc(S(C)(=O)=O)c(C)c1,train,9
CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,train,15
CCOP(=O)(O)C(N)=O,val,2
CCOP(=O)(O)OCC,test,14
CCOP(=O)(OCC)C(=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(OCC)OCC,train,21
CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl,train,37
CCOP(=O)(OCC)OCC,train,41
CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1,train,6
CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,train,12
CCOP(=O)(SC(C)CC)N1CCSC1=O,train,5
CCOP(=O)(SC(C)CC)SC(C)CC,train,9
CCOP(=S)(CC)Oc1cc(Cl)c(Cl)cc1Cl,train,8
CCOP(=S)(CC)Sc1ccccc1,train,6
CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,train,9
CCOP(=S)(OCC)N1C(=O)c2ccccc2C1=O,train,8
CCOP(=S)(OCC)ON=C(C#N)c1ccccc1,train,15
CCOP(=S)(OCC)OP(=S)(OCC)OCC,train,9
CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1,train,13
CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,train,37
CCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)n1,train,13
CCOP(=S)(OCC)Oc1cc(Cl)c(SC)cc1Cl,train,7
CCOP(=S)(OCC)Oc1ccc(=O)n(-c2ccccc2)n1,train,9
CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl,train,9
CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1,train,15
CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1,train,20
CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,train,36
CCOP(=S)(OCC)Oc1cnc2ccccc2n1,train,10
CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,train,26
CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1,test,12
CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1,train,7
CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,train,7
CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC,test,1
CCOP(=S)(OCC)SCCS(=O)CC,train,9
CCOP(=S)(OCC)SCCSCC,test,6
CCOP(=S)(OCC)SCCl,train,3
CCOP(=S)(OCC)SCS(=O)(=O)CC,train,9
CCOP(=S)(OCC)SCS(=O)CC,test,9
CCOP(=S)(OCC)SCSC(C)(C)C,val,1
CCOP(=S)(OCC)SCSCC,train,3
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,test,27
CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,train,7
CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21,train,7
CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O,train,19
CCOP(=S)(Oc1ccc(C#N)cc1)c1ccccc1,train,7
CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1,train,9
CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C,val,6
CCOP(OCC)OCC,train,5
CCOP(Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C)Oc1c(C)cc(C(C)(C)C)cc1C(C)(C)C,train,3
CCOS(=O)(=O)O,val,5
CCOc1c(Br)ccc2c1sc1[nH]cnc(=O)c12,val,10
CCOc1c(C(=O)OC)sc2ccc(NC(=O)c3[nH]nc4c3CCc3ccccc3-4)cc12,val,9
CCOc1c(C=O)cccc1OC,train,2
CCOc1c(CNCC(O)c2ccccc2)cc(Cl)cc1OC,train,5
CCOc1c(CNCC2CCCO2)cc(Br)cc1OC,train,5
CCOc1c2c(c(CSc3nc4ccccc4c(=O)n3CC)c(OCC)c1OCC)C(=O)OC2,train,5
CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)NS(=O)(=O)c3ccccc3)cc1)C2,train,10
CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(F)c1)C2,val,5
CCOc1c2c(c(OCC)c3ncccc13)CN(c1ccc(CS(=O)(=O)NC(=O)Cc3ccccc3OC)cc1C)C2=O,train,8
CCOc1cc(-c2ccc(O)cc2)cc(=O)c2c(C)oc(C)c12,test,10
CCOc1cc(-c2nnc(-c3ccco3)o2)cc(OCC)c1OCC,train,5
CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(C(C)(C)C(F)(F)F)on2)c(F)c1,test,10
CCOc1cc(=O)n2c(c1C(=O)OCc1ccccc1F)CCCCC2,val,5
CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)c1ccccc1C(=O)N2C,test,5
CCOc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(S(C)(=O)=O)c1ccccc1C(=O)N2C,val,5
CCOc1cc(C(=O)N2CCC3(O)CCCCC3C2c2ccc(OC)cc2OC)cc(OCC)c1OCC,train,4
CCOc1cc(C(=O)Nc2c(C)cccc2C)cc(OCC)c1OCC,train,7
CCOc1cc(C(=O)Nc2ccc(OC)c(OC)c2)cc(OCC)c1OCC,train,7
CCOc1cc(C(=O)Nc2cccnc2)cc(OCC)c1OCC,train,8
CCOc1cc(C(=O)Nc2ccn(C)n2)ccc1OC(F)F,train,3
CCOc1cc(C(=O)Nc2nc3c(C)cccc3s2)ncn1,train,5
CCOc1cc(C(=O)OCC(=O)Nc2cc(C)ccc2C)cc(OCC)c1OCC,train,3
CCOc1cc(C(=S)N2CCOCC2)cc(Cl)c1O,val,4
CCOc1cc(C(C)(C)C)ccc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)N2CCOCC2)CC1,train,8
CCOc1cc(C(C)(C)C)ccc1C1=NC(C)(c2ccc(Cl)cc2)C(C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCS(C)(=O)=O)CC1,train,4
CCOc1cc(C(C)(C)C)ccc1C1COC(c2c(F)cccc2F)=N1,test,9
CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,train,38
CCOc1cc(C(Nc2cc(C)ccn2)c2ccc3cccnc3c2O)ccc1OC,train,5
CCOc1cc(C2C(C#N)C(=N)OC3=CC(C)(C)CC(=O)C32)cc([N+](=O)[O-])c1O,test,7
CCOc1cc(C2C(C(=O)OC(C)CC)=C(C)N=C3CC(c4ccc(Cl)cc4)CC(=O)C32)ccc1O,train,8
CCOc1cc(C2C(C(=O)OC(C)CC)=C(C)N=C3CC(c4ccc(OC)cc4)CC(=O)C32)cc(Br)c1O,train,7
CCOc1cc(C2C(C(=O)OC)=C(C)N=C3CC(c4ccc(Cl)cc4)CC(=O)C32)cc(Br)c1O,train,7
CCOc1cc(C2C(C(=O)OC)=C(C)N=C3CC(c4ccc(OC)cc4)CC(=O)C32)cc(Br)c1O,train,7
CCOc1cc(C2C(C(=O)OC)=C(C)N=C3CC(c4ccccc4)CC(=O)C32)cc(Br)c1O,train,7
CCOc1cc(C2C(C(=O)OC)C(C)=Nc3ncnn32)ccc1OCc1ccccc1F,test,11
CCOc1cc(C2C(C(=O)OCC(C)C)=C(C)N=C3CC(c4ccc(Cl)cc4)CC(=O)C32)ccc1O,train,7
CCOc1cc(C2C(C(=O)OCCOC(C)C)=C(C)N=C3CC(c4ccc(OC)c(OC)c4)CC(=O)C32)ccc1O,train,6
CCOc1cc(C2C(C(=O)OCCOC)=C(C)N=C3CC(c4ccc(Cl)cc4)CC(=O)C32)cc(Br)c1O,val,5
CCOc1cc(C2C(C(=O)OCCOC)=C(C)N=C3CC(c4ccccc4)CC(=O)C32)cc(Br)c1O,train,8
CCOc1cc(C2C(C(=O)OCCSCC)=C(C)N=C3CC(c4ccc(Cl)cc4)CC(=O)C32)ccc1O,train,8
CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)N=C3CC(C)(C)CC(=O)C32)cc(Br)c1O,train,8
CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)N=C3CC(c4ccc(Cl)cc4)CC(=O)C32)ccc1O,train,7
CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)N=C3CC(c4ccc(OC)cc4)CC(=O)C32)ccc1O,train,7
CCOc1cc(C2C(C(=O)OCCc3ccccc3)=C(C)N=C3CCCC(=O)C32)cc(Br)c1O,test,8
CCOc1cc(C2C(C(=O)c3ccc(OC)c(OC)c3)C(=O)C(=O)N2C)ccc1O,train,6
CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccc(C)cc3)C3=C2C(=O)CC(C)(C)C3)ccc1O,val,3
CCOc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)ccc1O,train,7
CCOc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2cccc3ccccc23)ccc1O,train,7
CCOc1cc(C2CC(=O)Nc3c2c(-c2ccccc2)nn3-c2nc(C)cc(C)n2)ccc1O,train,5
CCOc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCC2CCCO2)cc(Cl)c1O,val,10
CCOc1cc(C2NC(=O)N=C(C)C2C(=O)NCc2ccccc2)ccc1O,val,8
CCOc1cc(C2NC(=O)N=C(C)C2C(=O)OC2CCCCCCC2)ccc1O,train,4
CCOc1cc(C2NC(=O)N=C(C)C2C(=O)OCC(F)(F)F)ccc1O,train,4
CCOc1cc(C2Nc3ccccc3N=C3CC(c4ccc(OC)c(OC)c4)CC(=O)C32)cc(Br)c1OC,train,7
CCOc1cc(C2Nc3ccccc3N=C3CC(c4cccs4)CC(=O)C32)cc(Br)c1O,val,7
CCOc1cc(C2c3ccc(N)cc3OC(=N)C2C#N)ccc1OCc1ccccc1,train,5
CCOc1cc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)ccc1O,train,4
CCOc1cc(C=CC(=O)c2ccccc2)ccc1OCc1ccccc1Cl,train,4
CCOc1cc(C=NNC(=O)CC2(C)OCCO2)ccc1OCc1ccccc1,train,8
CCOc1cc(C=NNc2ccccc2C(=O)O)ccc1OC(C)C,train,10
CCOc1cc(C=NNc2ccccc2C(=O)O)ccc1OCc1ccccc1,val,9
CCOc1cc(C=Nn2nnnc2N)c(Br)cc1OC(C)=O,train,5
CCOc1cc(C=O)ccc1O,train,6
CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,val,90
CCOc1cc(CN2CC3(CC(N4CCC(C(=O)O)CC4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1,train,14
CCOc1cc(CNC(=O)C2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc(OCC)c1OCC,val,3
CCOc1cc(CNC(=O)NCc2ccnc(OCC)c2)ccn1,test,8
CCOc1cc(CNC(=O)c2cn(-c3ccc(C)c(C)c3)nn2)ccc1OC,train,5
CCOc1cc(CNC2CCC(C)CC2)ccc1OCC(=O)NC(C)(C)C,train,4
CCOc1cc(CNCC2CCNCC2)cc(Br)c1OCC,val,5
CCOc1cc(CNn2nnnc2N)cc(Cl)c1OCC,train,7
CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c(C)c2OC)c(F)c1,test,4
CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,train,10
CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C,train,6
CCOc1cc(N2CCC(O)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CCC(=O)N2C,train,5
CCOc1cc(NC(=O)C(C)(C)C)c(OCC)cc1NC(=O)c1ccccc1,test,5
CCOc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)c(OCC)cc1NC(=O)c1ccccc1,train,4
CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CC1CCS(=O)(=O)C1,train,10
CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)CCc1ccccc1,train,5
CCOc1cc(NC(=O)c2ccccc2)c(OCC)cc1NC(=O)c1ccccc1,train,3
CCOc1cc(NC(C)=O)ccc1C(=O)OC,train,25
CCOc1cc(Nc2[nH]c(=O)nnc2C)c(OCC)cc1NC(=O)c1ccccc1,train,10
CCOc1cc(OCC)cc(C(=O)Nc2ccccc2N2CCN(C(=O)c3ccccc3)CC2)c1,train,11
CCOc1cc(OP(=S)(OC)OC)nc(CC)n1,train,24
CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],train,6
CCOc1cc(S(=O)(=O)NC2CC(C)(C)NC(C)(C)C2)c(OCC)cc1C,train,5
CCOc1cc(S(=O)(=O)n2cc(C)nc2-c2ccccc2)ccc1Cl,val,5
CCOc1cc([N+](=O)[O-])c(OCC)cc1N1CCOCC1,train,2
CCOc1cc2c(C(=O)O)cc3ccc(OC)c(OCC)c3c2cc1OC,train,5
CCOc1cc2c(cc1CC1=NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C1=O)OCO2,train,6
CCOc1cc2c(cc1OCC)C(c1ccc(Br)cc1)NCC2,train,2
CCOc1cc2c(cc1OCC)C(c1ccc(OC)cc1OC)NCC2,train,2
CCOc1cc2c(cc1OCC)C(c1ccc3c(c1)OCO3)NCC2,train,2
CCOc1cc2c(cc1OCC)C(c1cccc(F)c1F)NCC2,train,2
CCOc1cc2c(cc1OCC)C(c1cccc(OC)c1O)NCC2,val,2
CCOc1cc2ncc(-c3cc(N)nc(F)c3)n2cc1S(=O)(=O)C(C)(C)C,test,5
CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C,train,9
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C,test,9
CCOc1cc2ncnc(NCc3c(F)cccc3Cl)c2cc1OCC,train,10
CCOc1ccc(-c2[nH]nc(C)c2Oc2cccc(OC)c2)c(O)c1,train,10
CCOc1ccc(-c2c(C)c3cc(F)ccc3oc2=O)cc1,val,4
CCOc1ccc(-c2c(C)sc3nc(=O)cc(C)n23)cc1,train,4
CCOc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)[nH]c(=O)c2C#N)cc1,train,5
CCOc1ccc(-c2cc(=O)c3cc(C)cc(C)c3o2)cc1OC,train,8
CCOc1ccc(-c2cc3c(=O)n(CC(=O)NCc4cccc(OC)c4)ncn3n2)cc1,val,5
CCOc1ccc(-c2cc3c(SCC#N)nccn3n2)cc1Cl,val,5
CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1,train,20
CCOc1ccc(-c2cn(C)nc2-c2cc(OC)c(OC)c(OC)c2)cc1,test,5
CCOc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1OCC,train,6
CCOc1ccc(-c2nc(CNCCc3ccc(F)cc3)cs2)cc1,train,1
CCOc1ccc(-c2nc(CSc3nc(=O)c4ccccc4[nH]3)c(C)o2)cc1,train,6
CCOc1ccc(-c2nc(CSc3nc4c(=O)[nH]c(C)nc4n3C)c(C)o2)cc1,train,6
CCOc1ccc(-c2nc(CSc3nc4c(=O)[nH]c(C)nc4n3C)c(C)o2)cc1OC,train,6
CCOc1ccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3-c3ccc(C)cc3)c(C)o2)cc1,train,6
CCOc1ccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3C)c(C)o2)cc1,train,6
CCOc1ccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3C)c(C)o2)cc1OC,train,6
CCOc1ccc(-c2nc(Cn3cnc4c(oc5ccccc54)c3=O)c(C)o2)cc1OC,train,4
CCOc1ccc(-c2nc(NC(=O)CS(=O)(=O)c3ccccc3)sc2C)cc1,train,1
CCOc1ccc(-c2noc(-c3c(O)[nH]c4c(cnn4-c4ccc(C)cc4)c3=O)n2)cc1,train,10
CCOc1ccc(-c2noc(N3CCC(C(=O)NCC4CCCO4)CC3)n2)cc1OC,test,7
CCOc1ccc(-c2oc3cc(C)ccc3c(=O)c2O)cc1,train,2
CCOc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OCC,train,2
CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(Br)cc2)cc1,train,6
CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(C)cc2)cc1,train,5
CCOc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(Cl)cc2)cc1,train,4
CCOc1ccc(-n2c(C(C)N(Cc3cccnc3)C(=O)Cc3ccc(F)c(C(F)(F)F)c3)nc3ncccc3c2=O)cc1,train,16
CCOc1ccc(-n2c(C(C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1,train,14
CCOc1ccc(-n2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1,test,7
CCOc1ccc(-n2c(O)cc(N3CCCC4CCCCC43)c2O)cc1,train,5
CCOc1ccc(-n2ccnc(NCCCc3ccccc3)c2=O)cc1,train,4
CCOc1ccc(-n2nnc(-c3nc(C)c(C(=O)NCCC(C)C)s3)c2C)cc1,train,7
CCOc1ccc(-n2nnnc2CN2CCN(C(=O)COc3ccccc3F)CC2)cc1,test,5
CCOc1ccc(C(=O)C(=Cc2ccc(C)cc2)c2nc3ccccc3o2)cc1,train,3
CCOc1ccc(C(=O)C(=Cc2ccc(F)cc2)c2nc3ccccc3o2)cc1,train,4
CCOc1ccc(C(=O)C(=Cc2ccc(OC)cc2)c2nc3ccccc3o2)cc1,train,4
CCOc1ccc(C(=O)C(=Cc2ccccc2)c2nc3ccccc3o2)cc1,train,3
CCOc1ccc(C(=O)C=Cc2ccccc2F)cc1,train,4
CCOc1ccc(C(=O)CCC(=O)OCC(=O)c2ccc3c(c2)OCCO3)cc1,train,5
CCOc1ccc(C(=O)Cn2nc3n(CCC(C)C)c(=O)c4sccc4n3c2=O)cc1,train,5
CCOc1ccc(C(=O)N2C3C=CCC2CC3)cc1OCC,train,7
CCOc1ccc(C(=O)N2CC(Cn3ccnc3C)C2)cn1,train,6
CCOc1ccc(C(=O)N2CCC3(CC2)NC(=O)c2cccc(Cl)c2N3)cc1,train,11
CCOc1ccc(C(=O)NC(CC(=O)O)c2ccc(Cl)cc2)cc1OCC,train,6
CCOc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,train,10
CCOc1ccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,val,15
CCOc1ccc(C(=O)NCCn2cc(Cl)cn2)cc1OCC,train,7
CCOc1ccc(C(=O)Nc2c(C)[nH]c3ncnn3c2=O)cc1OCC,train,5
CCOc1ccc(C(=O)Nc2ccc(Br)cc2)cc1OCC,train,6
CCOc1ccc(C(=O)Nc2ccc(C#N)c(Cl)c2)cc1OCC,train,6
CCOc1ccc(C(=O)Nc2ccccc2OC)cc1OCC,val,3
CCOc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1,train,5
CCOc1ccc(C(=O)O)cn1,train,1
CCOc1ccc(C(=O)Oc2c(I)c(OCC)cc(OCC)c2C(C)=O)cc1,train,3
CCOc1ccc(C(=O)c2ccc(O)c(O)c2O)cc1,train,3
CCOc1ccc(C(=O)c2ccc(OC)c(O)c2O)cc1,train,6
CCOc1ccc(C(C)(C)C)cc1S(=O)(=O)n1ccc(C)n1,train,6
CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1,train,7
CCOc1ccc(C(C)=O)cc1Cc1c(O)[nH]c(SCc2cc(C(C)=O)ccc2OC)nc1=O,val,8
CCOc1ccc(C(CN)c2c[nH]c3ccccc23)cc1OC,train,3
CCOc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1OC,train,10
CCOc1ccc(C(CNC(=O)CC(C)C)c2c[nH]c3ccccc23)cc1OC,train,10
CCOc1ccc(C(CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1OC,train,11
CCOc1ccc(C(CNC(=O)c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1OC,train,10
CCOc1ccc(C(CNC(=O)c2cccc(OC)c2)c2c[nH]c3ccccc23)cc1OC,train,11
CCOc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1OC,train,10
CCOc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1OC,val,13
CCOc1ccc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1OC,train,10
CCOc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1OC,train,10
CCOc1ccc(C2NC(=O)N=C(CN3CCSCC3)C2C(=O)OC)cc1,train,5
CCOc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1,test,2
CCOc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccc(Br)c2)cc1,train,7
CCOc1ccc(C=C2Oc3ccc(C(=O)OC)cc3C2=O)cc1OCC,train,2
CCOc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1,train,2
CCOc1ccc(C=NOC(=O)C=Cc2ccccc2)cc1,train,4
CCOc1ccc(CC(=O)N(CC(F)(F)F)C2CCOCC2)cc1,train,5
CCOc1ccc(CC(=O)NCC(OCCO)c2ccsc2)cc1,test,6
CCOc1ccc(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCC,val,4
CCOc1ccc(CC2NC(=O)CCSSCC(C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC2=O)cc1,train,9
CCOc1ccc(CCNC(=O)c2cc(S(=O)(=O)N3CCCC3)c(C)n2C)cc1OCC,train,14
CCOc1ccc(CCNC(=O)c2cc3cc(OC)ccc3oc2=O)cc1OCC,train,3
CCOc1ccc(CCNC(=O)c2cc3ccccc3oc2=O)cc1OCC,train,3
CCOc1ccc(CCn2c(C34CC5CC(CC(C5)C3)C4)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1OCC,test,3
CCOc1ccc(CN2CCc3nc(N4CCN(C)CC4)ncc3C2)cc1OC,train,5
CCOc1ccc(CNC(=O)c2cc3c(s2)CCCC3)cc1,val,5
CCOc1ccc(CNCc2ccc(C(=O)O)cc2)cc1Cl,train,10
CCOc1ccc(CNc2ccc(CNc3nc[nH]n3)cc2)cc1,train,9
CCOc1ccc(CSc2nc3c(=O)[nH]c(C)nc3n2C)cc1-n1nc2ccccc2n1,train,6
CCOc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,train,14
CCOc1ccc(Cc2cc(C3(O)OC(CO)C(O)C(O)C3O)ccc2Cl)cc1,train,5
CCOc1ccc(Cc2cc(C3(OC)OC(CO)C(O)C(O)C3O)ccc2Cl)cc1,train,6
CCOc1ccc(Cc2cc(C34OCC(CO)(O3)C(O)C(O)C4O)ccc2Cl)cc1,train,19
CCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1,train,8
CCOc1ccc(Cc2cc(C3OC(SC)C(O)C(O)C3O)ccc2Cl)cc1,train,2
CCOc1ccc(Cc2nc(-c3cccc(-c4ccnn4C)c3)no2)cc1OCC,train,5
CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1,test,1
CCOc1ccc(N(C)S(=O)(=O)c2ccsc2C(=O)NC2CC2)cc1,train,4
CCOc1ccc(N)cc1,train,3
CCOc1ccc(N2C(=O)C3C(c4ccccc4)N4CCCN4C3(c3ccccc3)C2=O)cc1,train,5
CCOc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,train,5
CCOc1ccc(N2C=Nn3c(nnc3SC(C)C)C2)cc1,train,5
CCOc1ccc(N2CC(c3nc4cc(C)ccc4[nH]3)CC2=O)cc1,train,18
CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1,val,3
CCOc1ccc(NC(=O)C(CC(C)C)NC(=O)c2nc(SCC)ncc2Cl)cc1,train,19
CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)CNC(=O)c2ccc(C)cc2)cc1,train,15
CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(OC)cc2)cc1,train,16
CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,val,10
CCOc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SCC)ncc2Cl)cc1,train,10
CCOc1ccc(NC(=O)C2=NN(c3ccccc3)C(=O)CC2)cc1OCC,val,9
CCOc1ccc(NC(=O)C2c3ccccc3Oc3ccccc32)cc1,train,5
CCOc1ccc(NC(=O)CC(C)=O)cc1,test,15
CCOc1ccc(NC(=O)CC(C)O)cc1,test,19
CCOc1ccc(NC(=O)CC2C(=O)NC3CCCCC3N2C(=O)Nc2cccc(Cl)c2)cc1,train,9
CCOc1ccc(NC(=O)CN2CCc3sccc3C2)cc1,train,5
CCOc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)cc1,train,5
CCOc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)cc1,test,5
CCOc1ccc(NC(=O)Cc2nnc3ccc(C(=O)Nc4ccccc4)cn23)cc1,train,14
CCOc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc1,train,7
CCOc1ccc(NC(=O)Cn2c(=O)cc(C(=O)NC)c3ccccc32)cc1,train,7
CCOc1ccc(NC(=O)N2C3CCC2CC(n2cc(C(C)(C)C)nn2)C3)cc1,val,15
CCOc1ccc(NC(=O)OC(C)C)cc1OCC,val,4
CCOc1ccc(NC(=O)c2ccc3c(c2)OCO3)cc1,train,3
CCOc1ccc(NC(=S)NNC(=S)NC2C=CCCC2)cc1,train,10
CCOc1ccc(NC(C)=O)cc1,train,35
CCOc1ccc(NC(C)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,train,12
CCOc1ccc(NC(N)=O)cc1,test,8
CCOc1ccc(Nc2nc(-c3c(C)nc4ccccn34)cs2)cc1,test,4
CCOc1ccc(Nc2nc(N)nc(CN3CC(C)CC(C)C3)n2)cc1,train,5
CCOc1ccc(Nc2nc(Nc3ccc(OCC)cc3)nc(N3CCOCC3)n2)cc1,train,5
CCOc1ccc(Nc2nc3ccccc3nc2Nc2ccc(OCC)cc2)cc1,train,8
CCOc1ccc(O)c(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1,train,5
CCOc1ccc(OCC(=O)Nc2cc(C)cc(C)c2)cc1,train,2
CCOc1ccc(OCC)c(S(=O)(=O)NCc2sc(C)nc2C)c1,train,5
CCOc1ccc(Oc2ccc(OCc3cc(F)ccc3F)cc2)c(N)c1,train,5
CCOc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2N2CCN(c3ccccn3)CC2)cc1,train,15
CCOc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCc2c[nH]c3ccccc23)cc1,train,12
CCOc1ccc(S(=O)(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccc(C)cc2)cc1,train,3
CCOc1ccc(S(=O)(=O)N2CC(S(=O)(=O)c3nccn3C)C2)cc1C,train,6
CCOc1ccc(S(=O)(=O)NCC(C)(O)CCc2ccccc2)cc1F,train,5
CCOc1ccc(S(=O)(=O)NCC(c2cccs2)S(=O)(=O)c2ccc(Cl)cc2)cc1,val,5
CCOc1ccc(S(=O)(=O)Nc2ccc(-c3cn4ccc(C)nc4n3)cc2)c(OCC)c1,test,13
CCOc1ccc(Sc2c(NC(C)=O)c3ccccc3n2C(C)=O)cc1,train,10
CCOc1ccc([Si](C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)cc1,train,5
CCOc1ccc2[nH]c(=NC(=N)NS(C)(=O)=O)nc(C)c2c1,train,5
CCOc1ccc2[nH]c(=O)c(C(c3nnnn3C(C)(C)C)N3CCN(Cc4ccccc4)CC3)cc2c1,val,6
CCOc1ccc2[nH]c(=O)c(Cc3ccccc3)c(O)c2c1,train,5
CCOc1ccc2[nH]c(=S)sc2c1,test,2
CCOc1ccc2[nH]c(SCCN3CCOCC3)nc2c1,train,8
CCOc1ccc2[nH]cc(C(=O)NCc3ccccc3)c(=O)c2n1,train,17
CCOc1ccc2c(-c3cccc(F)c3)nn(CC(=O)N(C)c3ccc4nc(C)oc4c3)c(=O)c2c1,val,5
CCOc1ccc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2c1,train,60
CCOc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1OCC,train,5
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,train,21
CCOc1ccc2c(c1)C(C)CC(C)(C)N2,train,7
CCOc1ccc2c(c1)C(c1ccc(OC)cc1)=NN=C(c1ccc(C)cc1)N2,train,7
CCOc1ccc2c(c1)c(NC(C)=O)c(O)n2Cc1cccc(Cl)c1,train,9
CCOc1ccc2cc(-c3ccccc3Cl)c(=O)oc2c1,train,3
CCOc1ccc2cc(-c3csc(CC#N)n3)c(=O)oc2c1,train,2
CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1,train,1
CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2c1,train,1
CCOc1ccc2cc(-c3nn(CC4CCN(C)CC4)c4ncnc(N)c34)ccc2n1,train,3
CCOc1ccc2ccc(=O)oc2c1,train,5
CCOc1ccc2ccccc2c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,train,31
CCOc1ccc2ccccc2c1C(=O)NCC1CCN(C(C)C)CC1,train,7
CCOc1ccc2ccccc2c1C=NNC(=O)COc1cc(C)ccc1C(C)C,val,3
CCOc1ccc2nc(Cl)c(C3CC(c4ccc(C)cc4)=NN3S(C)(=O)=O)cc2c1,val,5
CCOc1ccc2nc(NC(=O)c3ccccc3C)sc2c1,val,5
CCOc1ccc2nc(Sc3ncccc3C(=O)O)sc2c1,train,10
CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,val,6
CCOc1ccc2nnc(CNC(=O)CCc3cccc(C)c3)n2n1,val,5
CCOc1ccc2oc(-c3ccccc3)c(C(=O)Oc3ccc4c(c3)OC(=Cc3cc(OC)c(OC)c(OC)c3)C4=O)c2c1,train,45
CCOc1ccc2oc(=O)c(-c3ccc(O)cc3)c(C)c2c1,train,6
CCOc1ccc2oc(=O)cc(CN(Cc3ccco3)C3CCCC3)c2c1,train,4
CCOc1ccc2oc(=O)cc(CN3CCN(C(=O)c4c(F)cccc4F)CC3)c2c1,train,3
CCOc1ccc2oc(=O)cc(CN3CCN(CC#N)CC3)c2c1,test,4
CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N(C)c4ccc(F)cc4)CC3)c2c1,train,4
CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N(C)c4ccccc4)CC3)c2c1,val,4
CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCC(C)CC4)CC3)c2c1,train,3
CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCCCC4)CC3)c2c1,train,3
CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)N4CCc5ccccc54)CC3)c2c1,train,3
CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)NC(C)(C)C)CC3)c2c1,val,3
CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)NC4CCCC4)CC3)c2c1,train,7
CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)NC4CCCCC4)CC3)c2c1,train,7
CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4cc(F)ccc4F)CC3)c2c1,val,6
CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(F)c(Cl)c4)CC3)c2c1,test,6
CCOc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4ccc(F)cc4)CC3)c2c1,train,7
CCOc1ccc2oc(=O)cc(CN3CCN(Cc4cc(C=O)ccc4OC)CC3)c2c1,train,3
CCOc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(F)cc4Cl)CC3)c2c1,train,3
CCOc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(OC)cc4)CC3)c2c1,test,3
CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccc(Cl)cc5)oc4C)CC3)c2c1,train,4
CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5cccc(Cl)c5)oc4C)CC3)c2c1,train,3
CCOc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccccc5OC)oc4C)CC3)c2c1,train,3
CCOc1ccc2oc(=O)cc(CN3CCNCC3)c2c1,train,4
CCOc1ccc2oc(=O)cc(CSc3nc(=O)c4ccccc4[nH]3)c2c1,val,5
CCOc1ccc2oc(=O)cc(Cn3c(=O)c4c(C(=O)OC)cc(C)nc4n(C)c3=O)c2c1,train,4
CCOc1ccc2oc(=O)cc(Cn3c(=O)c4c(C(=O)OC)cc(C5CC5)nc4n(C)c3=O)c2c1,train,4
CCOc1ccc2oc(C)c(C(=O)Nc3ccc(N(C)C(C)=O)cc3)c2c1,train,14
CCOc1cccc(-c2nc(=O)c3c([nH]2)Oc2c(C)cccc2C3)c1O,train,5
CCOc1cccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)c1,train,11
CCOc1cccc(C(=O)c2ccc(O)c(O)c2O)c1,val,3
CCOc1cccc(C2CC(=O)Nc3cc(OC)c(OC)cc32)c1,train,5
CCOc1cccc(C2NC(C)(C(=O)O)c3c2c(O)n(-c2ccccc2OC)c3O)c1O,train,6
CCOc1cccc(C2Nc3ccccc3N=C3CC(C)(C)CC(=O)C32)c1,train,7
CCOc1cccc(CNC(=O)c2nc(N3CCSCC3)c3cn(C)nc3n2)c1,train,6
CCOc1cccc(F)c1C#Cc1cn(C2OC(CNS(N)(=O)=O)C(O)C2O)c2ncnc(N)c12,train,25
CCOc1cccc(NC(=O)C2CC(=O)N=C(NN=C(C)c3ccc(Cl)cc3)S2)c1,train,10
CCOc1cccc(OCCN(C)C)c1C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1,train,10
CCOc1cccc2cc(C(=O)NCc3ccccn3)c(=O)oc12,train,3
CCOc1cccc2cc(C(N)=O)c(=Nc3ccc(-c4ccccc4)cc3)oc12,train,9
CCOc1cccc2sc(N(CCn3nc(C)cc3C)C(=O)c3cccs3)nc12,test,5
CCOc1ccccc1-c1nc(CSc2nc3c(=O)[nH]c(C)nc3n2C)c(C)o1,train,6
CCOc1ccccc1-c1nc(CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)c(C)o1,train,6
CCOc1ccccc1-c1nc(CSc2nc3c(=O)[nH]cnc3n2C)c(C)o1,val,6
CCOc1ccccc1-c1nnc(COc2ccc3c(c2)OCO3)o1,train,5
CCOc1ccccc1-c1noc(Cn2cnc3c(cnn3-c3ccc(CC)cc3)c2=O)n1,val,8
CCOc1ccccc1C(=O)N(CN1CCCC1=O)c1cccc(C(F)(F)F)c1,test,4
CCOc1ccccc1C(=O)NCC(=O)O,train,1
CCOc1ccccc1C(=O)NCC(c1ccc(OC)cc1)c1c[nH]c2ccccc12,test,13
CCOc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,10
CCOc1ccccc1C(=O)NCCc1c(C)[nH]c2ccccc12,train,6
CCOc1ccccc1C(=O)NCCn1nc(-c2ccncc2)c2c1CCCC2,val,5
CCOc1ccccc1C(=O)NCN1CCc2ccccc2C1,train,3
CCOc1ccccc1C(=O)NCc1coc(-c2ccc(OC(F)F)c(OC(C)C)c2)n1,train,5
CCOc1ccccc1C(=O)Nc1cccc(-c2nc3ncccn3c2C)c1,train,1
CCOc1ccccc1C(N)=O,val,10
CCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)C=Cc1ccc(OC)cc1,train,3
CCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)C=Cc1ccc2c(c1)OCO2,train,4
CCOc1ccccc1C1C2CCCCC2(O)CCN1C(=O)c1cc(OCC)c(OCC)c(OCC)c1,train,3
CCOc1ccccc1C1C2CCCCC2(O)CCN1CC(=O)NCc1ccco1,train,3
CCOc1ccccc1C1C2CCCCC2(O)CCN1CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2,test,4
CCOc1ccccc1C1C2CCCCC2(O)CCN1CC=Cc1ccccc1,val,2
CCOc1ccccc1C1CCCC2(O)CCN(CC(=O)NCc3ccco3)CC12,train,3
CCOc1ccccc1C=C1C(=O)Nc2ccccc21,train,5
CCOc1ccccc1C=C1Sc2ccccc2C1=O,train,4
CCOc1ccccc1C=NNC(=O)CNc1n[nH]c(=O)[nH]c1=O,train,5
CCOc1ccccc1CCNC(=O)C=Cc1c[nH]c2c(OC)cccc12,train,9
CCOc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)ccc3c2)CC1,train,11
CCOc1ccccc1CNC(=O)Cn1c(CC)nc2onc(C)c2c1=O,train,17
CCOc1ccccc1CNc1ccc(NC(=O)c2ccco2)c(OC)c1,train,5
CCOc1ccccc1N,train,3
CCOc1ccccc1N1CCN(c2ncncc2-c2nc(-c3cccs3)no2)CC1,train,5
CCOc1ccccc1N=Nc1c(C)[nH]n(-c2nc(-c3ccccc3)cs2)c1=O,train,10
CCOc1ccccc1NC(=O)C(=O)Nc1ccccc1CC,train,16
CCOc1ccccc1NC(=O)C(CC)Sc1nc2c(=O)[nH]cnc2n1C,train,5
CCOc1ccccc1NC(=O)CSc1nc(=O)c2ccccc2[nH]1,train,5
CCOc1ccccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccc(C)cc1,train,5
CCOc1ccccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1C,train,5
CCOc1ccccc1NC(=O)Cn1nc(C2CC2)cc1C(=O)N1CCCC1,train,4
CCOc1ccccc1NC(=O)N(CCOC)Cc1ccsc1,train,5
CCOc1ccccc1NC(=O)N1CC(C)C(c2nc(-c3cccnc3)no2)C1,val,5
CCOc1ccccc1NC(=O)c1ccc(OCC(=O)Nc2ccccc2C(C)C)cc1,train,10
CCOc1ccccc1NC(=O)c1ccccc1NS(=O)(=O)C1CC1,train,8
CCOc1ccccc1NC(C)C(=O)Nc1cc(C(F)(F)F)ccc1N1CCOCC1,train,2
CCOc1ccccc1OC(c1ccccc1)C1CNCCO1,train,4
CCOc1ccccc1OCC(=O)NN=C1N=C(N)c2ccccc21,train,10
CCOc1ccccc1OCCCCCc1c(C)n[nH]c1C,train,5
CCOc1ccccc1OCCNC(C)Cc1ccc(OC)c(S(N)(=O)=O)c1,test,5
CCOc1ccccc1Oc1c(C(F)(F)F)oc2c(CN3CCOCC3)c(O)ccc2c1=O,train,6
CCOc1ccccc1S(=O)(=O)Nc1cccc(-c2cnc3n2CCC3)c1,train,10
CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1,test,20
CCOc1cn(-c2ccc(F)cc2)nc1C(=O)NCc1cccs1,train,3
CCOc1cn(-c2ccc(F)cc2C)nc1C(=O)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1,train,12
CCOc1nc(C(Cl)(Cl)Cl)ns1,train,9
CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12,train,9
CCOc1nc(NC(=O)Cc2cc(OC)ccc2OC)cc(N)c1C#N,train,11
CCOc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]ccc12,train,7
CCOc1nc2c(C(=O)O)cccc2[nH]1,train,1
CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1,train,11
CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,89
CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(C(=O)O)cc1,test,1
CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,18
CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C#N)cc1,train,4
CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1,train,12
CCOc1nc2ccccc2n1Cc1ccc(NC(=O)N2CC(c3cccnc3)C2)cc1,train,8
CCOc1ncc(NC(=O)c2ccc(Oc3ncccn3)cc2)c(OCC)n1,test,5
CCOc1ncccc1C(=O)N1CCN(C(=O)c2cccnc2OCC)C(C)C1,train,2
CCOc1ncccc1C(=O)Nc1c(C)nc2scc(C)n2c1=O,train,5
CCOc1nccn2c(CNC(=O)c3ccc(C(C)=O)cc3)nnc12,train,14
CCOc1nn(-c2ncc(CC)cn2)c(C)c1Oc1ccccc1Br,train,8
CCOc1nn(CC)cc1-c1nnc(SCC(=O)N2CCc3ccccc32)n1CC,val,5
CCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12,train,6
CCP(=O)(CC)CC,val,16
CCP(=O)(c1ccccc1)c1ccccc1,train,16
CCS(=O)(=O)CCSP(=O)(OC)OC,train,28
CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,train,10
CCS(=O)(=O)Cc1ccccc1OC(=O)NC,val,6
CCS(=O)(=O)N(Cc1ccco1)Cc1cc2ccc(C)cc2[nH]c1=O,test,1
CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,train,18
CCS(=O)(=O)N1CCC(C(=O)NCCN2C(C)CCCC2C)CC1,train,6
CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,train,19
CCS(=O)(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NC4CC4)n3)cc2)CC1,train,10
CCS(=O)(=O)N1CCc2ccc(NS(=O)(=O)Cc3ccc(Cl)cc3)cc2C1,train,5
CCS(=O)(=O)NC1CCN(C(=O)c2ccc(F)cc2)C1,train,11
CCS(=O)(=O)NCCCn1nc(-c2ccco2)ccc1=O,train,5
CCS(=O)(=O)Nc1cc(OC)c(OC)cc1Cc1nccc2cc(OC)c(OC)cc12,train,6
CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)c3[nH]ccc23)c1,train,10
CCS(=O)(=O)Nc1ccc2[nH]c(O)c(C(=Nc3ccc(CN4CCCCC4)cc3)c3ccccc3)c2c1,val,10
CCS(=O)(=O)Nc1ccc2c(c1)nc(C(C)(C)C)n2CC1CCC(F)(F)CC1,train,4
CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1,train,9
CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1,train,17
CCS(=O)(=O)c1ccc(Oc2cc(OC(C)CO)cc(C(=O)Nc3ccn(C)n3)c2)cn1,train,13
CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1,train,5
CCS(=O)(=O)c1cccc(-c2cc(C(=O)NC3CCN(C)CC3)c(C)c3[nH]c4ncc(C)cc4c23)c1,val,10
CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,train,23
CCS(=O)(=O)c1nc(S(=O)(=O)c2ccc(C)cc2)c(NCc2ccc3c(c2)OCO3)s1,train,2
CCS(=O)(=O)c1ncc(Cl)c(C(=O)Nc2ccc(OC(F)F)cc2)n1,train,9
CCS(=O)(=O)c1nnc(N(C)C(=O)NC)s1,train,1
CCS(=O)Cc1ccccc1OC(=O)NC,train,7
CCS(=O)c1c(C#N)nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N,test,22
CCS(=O)c1nc(-c2cccc(OCc3ccccc3)c2)cc(C(F)(F)F)n1,val,4
CCSC(=O)N(CC)C1CCCCC1,test,7
CCSC(=O)N1CCCCCC1,test,8
CCSC(C)CC1CC(=O)C(C(CC)=NOCC=CCl)C(=O)C1,train,1
CCSC1=NC2(CCNCC2)N=C1c1ccc(C(C)(C)C)cc1,train,6
CCSC1=NCCN1S(=O)(=O)c1ccc(NC(C)=O)cc1,train,14
CCSCCC(N)C(=O)O,val,2
CCSCCC(NC(=O)c1ccccc1)C(=O)O,train,10
CCSCCN=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=NCCSCC)c4c3O)c(O)c12,val,3
CCSCCOC(=O)C1=C(C)N=C2CCCC(=O)C2C1c1cc(Br)c(O)c(OC)c1,train,6
CCSCCSP(=O)(OC)OC,train,6
CCSCCSP(=S)(OC)OC,train,5
CCSCCn1c(C)c(C(=O)OCc2ccccc2)c2cc(O)c3ccccc3c21,train,4
CCSCc1ccccc1OC(=O)NC,val,15
CCSSCC(NCC1(O)OCC(O)C(O)C1O)C(=O)NCCC(=O)O,train,1
CCSc1ccc(C(=O)Nc2nc(-c3cccnc3)cs2)cc1,train,10
CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2,test,4
CCSc1cccc(C(=O)Nc2ccc3nc(C)sc3c2)c1,train,10
CCSc1nc(=O)c(-c2cc(Br)ccc2N)n[nH]1,train,10
CCSc1nc(N2CCOCC2)c2c(c1C#N)CC(C)(C)SC2,val,5
CCSc1nc(NCC(C)C)c2cnn(CCNC(=O)c3cccs3)c2n1,train,17
CCSc1nc2ccccc2c(=O)n1C1CCC(C)CC1,train,4
CCSc1nc2ccccc2s1,train,16
CCSc1nc2ncc(-c3ccnc(N4CCN(C)CC4)n3)c(C)n2n1,train,5
CCSc1ncc(C(=O)c2c(OC)ccc(F)c2F)c(N)n1,train,4
CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)NCc2ccc(C)cc2)n1,train,10
CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(Br)cc2)n1,test,13
CCSc1ncc(Cl)c(C(=O)NC(CC(C)C)C(=O)Nc2ccc(F)cc2)n1,train,13
CCSc1ncc(Cl)c(C(=O)NC(CCSC)C(=O)NCc2ccc(C)cc2)n1,train,20
CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,train,15
CCSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(OC)cc2)n1,train,9
CCSc1ncnc2[nH]cnc12,train,5
CCSc1nnc(NC(=O)C2CC2c2ccccc2)s1,train,5
CCSc1nnc2c(n1)OC(c1cn(C(C)=O)nc1-c1ccccc1)N(C(C)=O)c1ccccc1-2,train,4
CC[N+](C)(C)c1cccc(O)c1,train,5
CC[N+](C)(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,train,4
CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1,train,19
CC[N+](CC)(CC(=O)O)Cc1ccccc1,train,3
CC[N+](CC)(CC)CC,train,12
CC[N+](CC)(CC)CC(=O)Nc1c(C)cccc1C,train,3
CC[N+](CC)(CC)Cc1ccccc1,train,13
CC[N+](CC)=c1ccc2nc3c(cc(N)c4ccccc43)oc-2c1,train,4
CC[N+]([O-])(CC)CC(=O)Nc1c(C)cccc1C,train,19
CC[N+]1(CC2=CCCCCCC2)CCC(NC(=O)C2c3cc(Cl)ccc3Oc3ccc(Cl)cc32)CC1,train,5
CC[N+]1([O-])CC2(C)CCC(O)C34C2CC(C31)C12CC(=C(C)C1O)C(=O)CC24,val,1
CC[N+]1([O-])CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,train,22
CC[N+]1([O-])CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c([N+](=O)[O-])cc1OC,train,1
CC[N+]1([O-])CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC,train,1
CC[N+]12CCCC34CCC5(C(C(=O)OC)C3)N(C(C)=O)c3ccccc3C5(CC1)C42,test,1
CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,14
CCc1[nH]c(=O)n(-c2ccc(Oc3ccc(C)c(OC)c3)nc2)c1O,val,5
CCc1[nH]c(N2CC3CN(C(=O)C4CC=CCC4)CC3C2)nc(=O)c1F,train,9
CCc1[nH]nc2c1C(c1cc(OC)c(O)c(OC)c1)C(C#N)C(=N)O2,train,5
CCc1[nH]nc2c1C(c1cc(OC)cc(OC)c1)C(C#N)C(=N)O2,train,4
CCc1[nH]nc2c1C(c1ccc(O)c(OC)c1)C(C#N)C(=N)O2,train,5
CCc1c(-c2ccc(C(=O)NC)nc2)cnc(N)c1-c1ccc(O)cc1,train,9
CCc1c(-c2ccc3[nH]ncc3c2)cnc(N)c1-c1ccc(O)cc1,train,7
CCc1c(-c2ccccc2)c(-c2ccccc2)nn1-c1ccccc1-c1cccc(OCC(=O)O)c1,train,19
CCc1c(-c2ccccc2)n(-c2cccc(Cl)c2)c2nc3c(c(=O)n(C)c(=O)n3C)n12,train,2
CCc1c(C#N)c(SC(C(N)=O)c2ccccc2)nc(N(C)C)c1C#N,train,12
CCc1c(C#N)c(SCc2c(C)noc2C)nc2c1C(=O)CC(C)(C)C2,train,4
CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1,train,4
CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(Cl)cc12,test,6
CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1,train,7
CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#Cc2ccc(C(F)(F)F)cc2)s1,test,5
CCc1c(C(=O)NN=Cc2c[nH]nc2-c2ccc(F)cc2)csc1C,train,11
CCc1c(C(=O)NNC(=O)C(O)c2cc(F)cc(F)c2)ccc(O)c1C,train,14
CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(C)=O,train,1
CCc1c(C(=O)Nc2cccnc2Cl)nnn1-c1ccccc1,train,4
CCc1c(C(=O)Nn2c(O)c3c(c2O)C2CCC3O2)csc1C,val,8
CCc1c(C(=O)OC)ncc2[nH]c3cc(OC)c(OC)cc3c12,train,10
CCc1c(C(=O)n2nc(C)cc2C)nnn1-c1ccc(OC(F)F)cc1,train,5
CCc1c(C)[nH]c(-n2nc(C)cc2NC(=O)c2ccccc2SC)nc1=O,test,1
CCc1c(C)[nH]c(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nc1=O,train,8
CCc1c(C)[nH]c(SCc2ccc(Br)cc2)nc1=O,val,9
CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,train,3
CCc1c(C)c2[nH]c1=Cc1[nH]c3c(c1C)C(O)=C(C(=O)OC)C3=c1[nH]c(c(C)c1CCC(=O)O)=Cc1[nH]c(c(CO)c1C)C=2,train,1
CCc1c(C)c2[nH]c1=Cc1[nH]c3c(c1C)C(O)=C(O)C3=c1[nH]c(c(C)c1CCC(=O)O)=Cc1[nH]c(c(CO)c1C)C=2,train,1
CCc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O,val,8
CCc1c(C)nc(SCCOc2ccccc2)c(C#N)c1C,train,5
CCc1c(C)sc(NC(=O)CCCOc2ccc(Cl)cc2C)c1C(N)=O,val,2
CCc1c(C)sc(NC(=O)c2ccc(Cl)cc2)c1C(=O)OC,train,5
CCc1c(C)sc(NC(=O)c2ccc(OC)c(OC)c2)c1C(N)=O,train,5
CCc1c(O)[nH]c2cc(C)cc(C)c2c1=O,train,5
CCc1c(O)c2ccccc2n(Cc2ccccc2)c1=O,test,6
CCc1c(O)cc(C(C)C)oc1=O,train,2
CCc1c(O)cc(C(C)CC)oc1=O,train,1
CCc1c(O)cc(O)c(C(=O)c2ccc(OCCN3CCOCC3)c(OC)c2)c1CC(=O)N(CCOC)CCOC,train,6
CCc1c(O)cc(OC)c2c1OC(C)CC2=O,train,14
CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC,train,8
CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC,train,23
CCc1c2c(nc3ccccc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC,train,22
CCc1c2c(nc3sc(C(=O)c4ccc5c(c4)OCCO5)c(N)c13)CC(C)(C)CC2=O,val,5
CCc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)c4ccc(F)cc4F)C3)c12,train,6
CCc1cc(-c2[nH]nc(N)c2-c2nc(C)cs2)c(O)cc1OCc1ccccc1,train,9
CCc1cc(-c2[nH]ncc2-c2ccc3c(c2)OCCO3)c(O)cc1OC,train,59
CCc1cc(-c2csc(S(=O)(=O)NCc3ccc(Br)cc3)c2)on1,train,6
CCc1cc(-c2nnc(SCCSc3nnc(-c4cc(CC)nn4C)o3)o2)n(C)n1,train,5
CCc1cc(-c2noc(-c3cc(OC)nc(C4CCCC4)c3)n2)cc(C)c1OCC(O)CO,train,5
CCc1cc(=O)n(C)c(SC(C)C(=O)Nc2ccc(F)cc2)n1,train,2
CCc1cc(=O)n(CC(=O)NCCOC)c(-n2nc(C)cc2C)n1,test,10
CCc1cc(=O)n2c(n1)SCC2CC(=O)NCc1ccncc1,train,5
CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC(CC(C)C)C(=O)O)ccc12,train,9
CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,train,8
CCc1cc(=O)oc2c(C)c(OC(C)C(=O)NC(Cc3ccccc3)C(=O)O)ccc12,val,9
CCc1cc(=O)oc2c(C)c(OCC(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,train,7
CCc1cc(=O)oc2c(C)c(OCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,9
CCc1cc(=O)oc2c(CNC(C(=O)O)C(C)CC)c(O)ccc12,train,5
CCc1cc(=O)oc2c3c(cc(OCC(=O)NC(C)C)c12)OC(C)(C)CC3,train,15
CCc1cc(=O)oc2c3c(cc(OCC(=O)NCc4ccccn4)c12)OC(C)(C)CC3,train,1
CCc1cc(=O)oc2c3c(cc(OCC(=O)Nc4cccnc4)c12)OC(C)(C)CC3,train,1
CCc1cc(=O)oc2cc(OC(C)C(=O)NC(CCCN=C(N)N)C(=O)O)ccc12,val,7
CCc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,9
CCc1cc(=O)oc2cc(OC)c(OC)cc12,train,3
CCc1cc(=O)oc2cc(OCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,8
CCc1cc(=O)oc2cc(OCC(=O)NC(Cc3ccccc3)C(=O)O)ccc12,train,1
CCc1cc(=O)oc2cc(OCC(=O)OC3CCC4(C)C(=CCC5C4CCC4(C)C(C(C)CCCC(C)C)CCC54)C3)ccc12,train,39
CCc1cc(C(=O)NC2CC2)nc2cc(-c3ccsc3)nn12,val,5
CCc1cc(C(=O)NN=Cc2c(C)[nH]c3ccccc23)cs1,train,10
CCc1cc(C(=O)OC)c(NC(=O)c2cccc3ccccc23)s1,train,4
CCc1cc(C(C)=NOCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1,val,11
CCc1cc(C(N)=O)ccc1-n1nc(C(C)C)c2c(-n3cnc(-c4cnn(C)c4)c3)ccnc21,train,5
CCc1cc(C(N)=S)ccn1,test,16
CCc1cc(C(c2ccc(Cl)cc2)N2CCN(CCO)CC2)c(NC(=O)c2ccccc2)s1,train,9
CCc1cc(C)cc(CC)c1-c1c(O)n2n(c1=O)CCOCC2,train,15
CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2,train,7
CCc1cc(CC)c2sc3ccccc3c(=O)c2c1,train,3
CCc1cc(CC)n(-c2nc3c(c(=O)n(CC(=O)C(C)(C)C)c(=O)n3C)n2C(C)C)n1,test,6
CCc1cc(CCC2(C3CCCC3)CC(=O)C(Cc3nc4nc(C)cc(C)n4n3)C(=O)O2)cc(CC)n1,train,11
CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N,train,7
CCc1cc(Cc2cc(CC)c(N)c(CC)c2Cl)c(Cl)c(CC)c1N,train,1
CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,val,2
CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1,train,14
CCc1cc(N2CCN(CCn3nccn3)CC2)nc(SC)n1,train,7
CCc1cc(Nc2nc(-c3ccc(-n4cnc(C)c4)c(F)c3)cs2)c(C)cc1C,train,4
CCc1cc(Nc2nccc(-c3c(-c4ccc(OC)c(C(=O)Nc5c(F)cccc5F)c4)nc4ccccn34)n2)c(OC)cc1N1CCC(N2CCN(S(C)(=O)=O)CC2)CC1,train,4
CCc1cc(O)c(C)c(O)c1C=O,train,6
CCc1cc(O)c(F)cc1-c1ccc2c(-c3nc4c([nH]3)CCN(C3CCN(C)CC3)C4)[nH]nc2c1,train,5
CCc1cc(O)c(Oc2ccc(C(N)=O)cc2F)cc1F,train,9
CCc1cc2c(=O)[nH]c(CNc3cccc(Cl)c3)nc2s1,val,10
CCc1cc2c(=O)c(-c3ccc4c(c3)OCCCO4)c(C)oc2cc1OCC#N,train,5
CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1OC(C)=O,train,20
CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)c(C)oc2cc1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,train,53
CCc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1OC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,train,5
CCc1cc2c(=O)c(-c3nc(C)cs3)c(CNC(=O)OC(C)(C)C)oc2cc1OC(=O)CNC(=O)OC(C)(C)C,train,37
CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(CN2CCCCC2)c1O,train,11
CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2cc1O,test,8
CCc1cc2c(C)cc(=O)oc2cc1OCC(=O)NC(Cc1ccccc1)C(=O)O,train,9
CCc1cc2c(cc1-c1cccc(S(=O)(=O)F)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,train,12
CCc1cc2c(cc1-c1cnn(CC(=O)N(C)C)c1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,train,10
CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2,val,18
CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,train,19
CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1,train,4
CCc1cc2c(s1)-n1cnnc1CN=C2c1ccccc1Cl,train,1
CCc1cc2c3c([nH]c2cc1S(=O)(=O)N1CCN(c2ccccn2)CC1)CC(C)(C)CC3=O,val,9
CCc1cc2cc(C(=O)Nc3ccccc3F)sc2s1,train,5
CCc1ccc(-c2cc(-c3cc(OC)c(OC)c(OC)c3)[nH]c(=O)c2C#N)cc1,train,5
CCc1ccc(-c2cc(C(=O)N3CCCN(c4cc(=O)n(C(C)C)c(=O)n4C(C)C)CC3)[nH]n2)cc1,train,10
CCc1ccc(-c2csc(NC(=O)C3CC4CCC3C4)n2)cc1,val,8
CCc1ccc(-c2nc(CSCC(=O)NCCc3ccccc3)c(C)o2)cc1,train,4
CCc1ccc(-c2nn(C)c(=O)c3c2CCCC3)cc1S(=O)(=O)N1CCC(C(N)=O)CC1,train,5
CCc1ccc(-c2noc(CSc3nc4cc5c(cc4c(=O)n3Cc3ccncc3)OCO5)n2)cc1,train,4
CCc1ccc(-n2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1,train,5
CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1,train,2
CCc1ccc(C(=O)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc1,train,10
CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,train,62
CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1,train,10
CCc1ccc(C(=O)Nc2cccc(NC(=O)c3ccc(CC)cc3)n2)cc1,train,8
CCc1ccc(C(=O)O)cc1,train,1
CCc1ccc(C(C)=NNC(=O)C(C)Oc2ccc(Cl)cc2C)s1,val,5
CCc1ccc(C(CC(=O)c2ccc3c(c2)OCO3)Nc2ccc(Cl)cc2)cc1,train,6
CCc1ccc(C(CNS(=O)(=O)c2ccc(N3C(=O)C(C)(C)CS3(=O)=O)cc2)N(C)C)cc1,val,5
CCc1ccc(C(NCc2nc(N)nc(N(C)C)n2)C(C)C)cc1,train,1
CCc1ccc(C(c2c(O)[nH]c3c(-c4ccccc4)cccc3c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1,train,5
CCc1ccc(C(c2c[nH]c3ccccc23)c2c[nH]c3ccccc23)cc1,train,4
CCc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4ccc(OC)cc4)c3N2)cc1,train,1
CCc1ccc(C2CN3C(=O)CN(Cc4cc(OC)c(OC)c(OC)c4)C(=O)C3(C)c3[nH]c4ccccc4c32)cc1,train,53
CCc1ccc(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc2c(c1)OCCO2,train,8
CCc1ccc(C2c3ccc(O)cc3OC(=N)C2C#N)cc1,train,2
CCc1ccc(C=CC(=O)Nc2ccc(C(C)=O)cc2)o1,test,1
CCc1ccc(CC)c(S(=O)(=O)NC(CC(=O)O)c2ccccc2)c1,test,6
CCc1ccc(CCOc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc1,train,53
CCc1ccc(CN(C(=O)c2ccc(C(C)(C)C)cc2)C2CCS(=O)(=O)C2)cc1,train,3
CCc1ccc(Cc2ccc3c(c2)C2(OC3)OC(CO)C(O)C(O)C2O)cc1,train,5
CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc(OCC3CCOCC3)c(CO)c2)cc1,train,8
CCc1ccc(N(CC)C(=O)CSc2nc(=O)c3ccccc3[nH]2)cc1,test,5
CCc1ccc(N2COc3ccc4c(-c5ccc(OC)cc5)cc(=O)oc4c3C2)cc1,val,28
CCc1ccc(NC(=O)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(=O)O)cc1,val,7
CCc1ccc(NC(=O)C2=Cc3ccccc3OC2)cc1,train,8
CCc1ccc(NC(=O)CSc2nc(=O)c3ccccc3[nH]2)cc1,train,5
CCc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)cc1,train,6
CCc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccccc2)cc1,val,5
CCc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2CC)cc1,val,5
CCc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N(C)C)c3ccccc32)cc1,train,7
CCc1ccc(NC(=O)Cn2nc3cc(C)nc(Nc4ccc(F)c(C)c4)n3c2=O)cc1,train,4
CCc1ccc(NC(=O)N2CCc3[nH]c4cc(-c5ccccc5Cl)nn4c(=O)c3C2)cc1,train,11
CCc1ccc(NC(=O)Nc2c[nH]c3ccccc23)cc1,train,4
CCc1ccc(NC(=O)Nc2ccccc2)cc1,train,12
CCc1ccc(NC(=O)c2c(C)oc3ncn(C4CCCCC4)c(=O)c23)cc1,train,5
CCc1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=N)cc1,train,5
CCc1ccc(NC(=O)c2sc(-c3cccn3CC)nc2C)cc1,train,9
CCc1ccc(NCCC(=O)c2ccc(Br)cc2)cc1,train,2
CCc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1,train,1
CCc1ccc(Nc2cc(O)n(-c3ccc(Cl)cc3C)c2O)cc1,test,10
CCc1ccc(Nc2ncnc3c2cnn3Cc2ccc(C)cc2)cc1,train,11
CCc1ccc(OC(C)C(=O)Nc2cccc(OCC3CCCO3)c2)cc1,test,5
CCc1ccc(OC)c(S(=O)(=O)Nc2ccc(C(=O)c3cccs3)cc2)c1,train,11
CCc1ccc(OCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1,train,9
CCc1ccc(OCC(=O)Nc2cnn(CC)c(=O)c2N2CCCCC2)cc1,train,6
CCc1ccc(OCC(=O)c2ccc(O)cc2O)cc1,train,4
CCc1ccc(OCC(O)Cn2c(SC(C)CC)nc3c2c(=O)[nH]c(=O)n3C)cc1,val,5
CCc1ccc(OCCCNS(=O)(=O)c2ccc(C3CNC(=O)C3)cc2)cc1,train,12
CCc1ccc(OCCNc2c([N+](=O)[O-])c(=O)oc3ccccc23)cc1,train,7
CCc1ccc(OCCn2c(C)c(C(=O)OCCOC)c3cc(O)c4ccccc4c32)cc1,train,7
CCc1ccc(OCc2ccccc2C(=O)Nc2ccc3nc(C)cc(N)c3c2)cc1,train,8
CCc1ccc(Oc2coc3cc(OCC(=O)OC)ccc3c2=O)cc1,train,3
CCc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCC2=CCCCC2)cc1,train,8
CCc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCc2c[nH]c3ccccc23)cc1,test,16
CCc1ccc(S(=O)(=O)N2CCC(c3nnc(CC)s3)CC2)cc1,train,5
CCc1ccc(S(=O)(=O)N2CCCC(Cc3nc(-c4ccccc4C)no3)C2)s1,train,5
CCc1ccc(S(=O)(=O)Nc2cc(-c3cccs3)nn2-c2ccccc2)cc1,train,9
CCc1ccc(S(=O)(=O)Nc2cc(CN3CCN(CCC(C)C)CC3)ccc2C)cc1,train,3
CCc1ccc(S(=O)(=O)Nc2cc3c(C(=O)O)c(C)oc3c3ccccc23)cc1,train,5
CCc1ccc2[n+](c1)CCc1c-2[n-]c2ccccc12,train,1
CCc1ccc2[nH]c(=O)c(C(c3nnnn3CCOC)N(Cc3ccccc3)Cc3ccccc3Cl)cc2c1,train,6
CCc1ccc2[nH]c(=O)cc(C)c2c1,train,3
CCc1ccc2c(O)c3c(O)c4c(c(O)c3cc2c1C(=O)OC)C(=O)C=CC4=O,train,10
CCc1ccc2c3[n-]c4ccccc4c3cc[n+]2c1,test,1
CCc1ccc2nc(-c3cccc(OC)c3)cc(C(=O)NCc3ccco3)c2c1,train,17
CCc1ccc2nc(C)cc(C(=O)N3CCSCC3)c2c1,train,5
CCc1ccc2oc(-c3ccccc3)cc(=NCC(=O)NCC(=O)O)c2c1,train,6
CCc1ccc2oc(=O)cc(CN3CCC(N4CCCCC4)CC3)c2c1,val,2
CCc1ccc2oc(=O)cc(CN3CCC4(CC3)OCCO4)c2c1,train,4
CCc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccco4)CC3)c2c1,train,3
CCc1ccc2oc(=O)cc(CN3CCN(CC(=O)Nc4cccc(SC)c4)CC3)c2c1,train,8
CCc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(F)cc4Cl)CC3)c2c1,train,2
CCc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(OC)c(OC)c4OC)CC3)c2c1,val,3
CCc1ccc2oc(=O)cc(CN3CCN(Cc4nc(-c5ccc(C)cc5)oc4C)CC3)c2c1,train,4
CCc1ccc2oc(=O)cc(CN3CCN(c4cc(C)ccc4C)CC3)c2c1,train,4
CCc1ccc2oc(=O)cc(CN3CCN(c4ccccn4)CC3)c2c1,train,3
CCc1cccc(C)c1N,train,16
CCc1cccc(C)c1N(C(=O)C(=O)O)C(C)C(=O)O,train,6
CCc1cccc(C)c1N(C(=O)C(=O)O)C(C)COC,train,53
CCc1cccc(C)c1N(C(=O)CCl)C(C)COC,train,45
CCc1cccc(C)c1N(C(=O)CS(=O)(=O)O)C(C)C(=O)O,train,13
CCc1cccc(C)c1N(C(=O)CS(=O)(=O)O)C(C)COC,train,42
CCc1cccc(C)c1N1C(=O)COCC1C,test,9
CCc1cccc(C)c1NC(=O)CCl,val,1
CCc1cccc(C)c1NC(=O)CN1CCN(Cc2cc(=O)oc3cc(C)ccc23)CC1,train,5
CCc1cccc(C)c1NC(=O)COc1ccccc1C(=O)Nc1ccc(C#N)cc1,train,14
CCc1cccc(C)c1NC(=O)CS(=O)(=O)O,train,14
CCc1cccc(C)c1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccc(C)cc1,train,6
CCc1cccc(C)c1NC(=O)CSc1nc2c(=O)[nH]cnc2n1C,train,6
CCc1cccc(C)c1NC(=O)CSc1nccnc1N1CCCC(C)C1,test,5
CCc1cccc(C)c1NC(=O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21,train,7
CCc1cccc(C)c1NC(=O)Cn1c(=O)n(CC(C)C)c(=O)c2nscc21,val,10
CCc1cccc(C)c1NC(=O)c1ccc(OC)c(OC)c1,train,6
CCc1cccc(C)c1Nc1ncnc2ccc(Br)cc12,train,6
CCc1cccc(CC)c1C(OCCN(C)C)c1ccncc1,train,5
CCc1cccc(CC)c1N,train,3
CCc1cccc(CC)c1N(COC)C(=O)C(=O)O,train,8
CCc1cccc(CC)c1N(COC)C(=O)CCl,train,34
CCc1cccc(CC)c1N(COC)C(=O)CS(=O)(=O)O,val,4
CCc1cccc(CC)c1NC(=O)COC(=O)C1C2CC3OC(=O)C1C3C2,train,10
CCc1cccc(CC)c1NC(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1,val,15
CCc1cccc(CC)c1NC(=O)c1nn(C)c2c1CCc1cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC(F)(F)F)nc1-2,train,9
CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1,val,1
CCc1cccc(NC(=O)CCc2c(C)nc3nc(-c4cc(OC)cc(OC)c4)nn3c2C)c1,val,4
CCc1cccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)c1,test,6
CCc1cccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)c1,test,6
CCc1cccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2CC)c1,train,6
CCc1cccc(NC(=O)Cc2nnc(-c3cnccn3)o2)c1,train,10
CCc1cccc(O)c1,train,1
CCc1cccc2c(CCNC(=O)COc3ccc(F)cc3F)c(C)[nH]c12,train,7
CCc1cccc2c(CCNC(=O)c3ccccc3OC)c(C)[nH]c12,val,5
CCc1cccc2c1N(C)Cc1cc3c(cc1-2)OCO3,train,5
CCc1cccc2c1c(=O)c(C(=O)N(CC)c1ccccc1)c(O)n2C,train,15
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)NCC1CC(=O)N(Cc2ccccc2)C1)OCC3,val,16
CCc1cccc2c3c([nH]c12)C(CC)(CC(=O)O)OCC3,train,30
CCc1cccc2sc(N3CCC(N(C)S(=O)(=O)C4CC4)C3)nc12,test,4
CCc1cccc2sc(NCCCN3CCCC3=O)nc12,train,5
CCc1ccccc1-n1c(C)cn2c3c(=O)n(C(C(=O)OC)C(C)C)c(=O)n(C)c3nc12,train,1
CCc1ccccc1-n1c(COc2ccccc2C)nnc1SCC(N)=O,train,5
CCc1ccccc1-n1nnnc1SCC(=O)NCCc1c[nH]c2cc(OC)ccc12,train,23
CCc1ccccc1COc1ccccc1C(=O)Nc1cccnc1,train,5
CCc1ccccc1N,train,3
CCc1ccccc1N=C(NS(=O)(=O)c1ccccc1)C(F)(F)F,train,4
CCc1ccccc1NC(=O)CC(NCC1CCCO1)C(=O)O,train,11
CCc1ccccc1NC(=O)COc1ccc(-n2cccn2)nn1,train,4
CCc1ccccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccc(C)cc1,test,6
CCc1ccccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1C,val,5
CCc1ccccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1CC,train,5
CCc1ccccc1NC(=O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21,train,6
CCc1ccccc1NC(=O)Cn1nc2n(C)c(=O)c3c(c(-c4ccccc4)cn3C)n2c1=O,train,10
CCc1ccccc1NC(=O)c1c(NC(=O)CN2CCOCC2)sc2c1CCC(C(C)(C)C)C2,val,12
CCc1ccccc1OCC(O)CNC1CCCc2ccccc21,train,7
CCc1ccn2ccnc2c1N1CCCN(C(CC(N)=O)C2CCN(C(=O)C3CC4CCC3O4)CC2)CC1,train,4
CCc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,train,16
CCc1cn2ccc3c4c(OC)cccc4nc-3c2cc1C1=CN2c3ccccc3C34CCN5CC(=CC(=O)O)C(CC53)C(C1O)C24,train,1
CCc1cnc(C(=O)O)c(C(=O)O)c1,train,3
CCc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1,train,22
CCc1cnc(N2CC(CN(C)S(=O)(=O)C3CC3)C2)nc1,train,5
CCc1cnc(N2CCC(c3nc(COc4ccc(-n5cnnn5)cc4)cs3)CC2)nc1,train,11
CCc1cnc(OC2CCN(Cc3ncnn3C)CC2)nc1,train,5
CCc1cncnc1N1CCN(Cc2nc3cc(C(F)(F)F)ccc3[nH]2)CC1,val,11
CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCCC3CCO)nc12,train,3
CCc1cnn2c(NCc3cccnc3)cc(N3CCCCC3CCO)nc12,train,14
CCc1csc(-c2ccc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc2)n1,val,5
CCc1csc(-c2ccc(S(=O)(=O)NC(CC)c3cccs3)s2)n1,train,10
CCc1n(CC(=O)OC2CC(C)CCC2C(C)C)c2ccccc2[n+]1C,val,3
CCc1nc(-c2cc(S(=O)(=O)NCC(=O)NC3CCCc4ccccc43)c(C)s2)no1,train,10
CCc1nc(-c2ccc(Cl)c(F)c2)nn1CC(=O)NCc1cc(Cl)cc(Cl)c1,val,14
CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1,train,8
CCc1nc(-c2csc(S(=O)(=O)N3CCCC(C(=O)NC4CCC(C)CC4)C3)c2)no1,train,6
CCc1nc(-n2nnc3cc(C)c(C)cc32)c2c3c(sc2n1)CCCC3,train,4
CCc1nc(C#N)c(N2CCN(c3cc(Nc4ccc(C)cc4)ncn3)CC2)o1,train,15
CCc1nc(C#N)c(NN=Cc2cccc(Oc3ccccc3)c2)o1,train,4
CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,val,10
CCc1nc(C)c[nH]1,train,3
CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,train,6
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,train,19
CCc1nc(N2CCC(C(N)=O)CC2)c2oc3ccccc3c2n1,train,4
CCc1nc(Nc2nc3ccccc3s2)nc2c1CCCC2,train,4
CCc1nc(O)c2n(c1=O)CCC2,train,1
CCc1nc2c(=O)n(CC(=O)N3CCCCC3)nc(C)c2s1,train,6
CCc1nc2c(C)cc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)c(C#N)s1,train,5
CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,train,10
CCc1nc2cc(N3CCCC(C(=O)N(C)C)C3)cnc2nc1CC,train,5
CCc1nc2ccc(C(=O)N3Cc4cccnc4C3)cc2s1,train,5
CCc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1N(C)Cc1cccs1,train,1
CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc(N2CCC(c3ccc(OC(F)(F)F)cc3)CC2)cc1,train,7
CCc1nc2ccccc2n1CC(O)COc1cc(C)ccc1Cl,train,1
CCc1nc2sc(C(C)C)nn2c1S(=O)(=O)NCc1cccs1,train,5
CCc1nc2sc(C(c3ccc(F)c(F)c3)N3CCN(c4ccc(F)cc4)CC3)c(O)n2n1,train,8
CCc1ncc(C)nc1CC,train,2
CCc1nccc2c1[nH]c1ccccc12,train,21
CCc1nccn1S(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)n3ccnc3CC)cc2)cc1,test,9
CCc1ncnc(N(C)CC2CCN(c3ncnc4ccccc34)CC2)c1F,train,5
CCc1ncnc(N2CC3CN(Cc4ncoc4C(C)C)CC3C2)c1F,train,4
CCc1ncnc(N2CCCN(c3nc4ccsc4c(=O)n3C)CC2)c1F,val,5
CCc1ncnc(NCCn2cnc(C3CC3)cc2=O)c1F,train,5
CCc1ncnc(Nc2cc(OC)c(OC)c(OC)c2)c1F,train,6
CCc1ncnc(OC2CCN(C(=O)Cc3ccsc3)C2)c1F,train,4
CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl,train,13
CCc1nn(C)c(C(=O)NCc2ccc(Oc3ccc(C)cc3)cc2)c1Cl,train,19
CCc1nn(C2CCCCC2)c2cc(C3(C#N)CCC(C(=O)O)CC3)ccc12,train,12
CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1,train,9
CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1,train,6
CCc1nn2c(=O)cc(CSc3nnc(-c4ccc5c(c4)OCO5)o3)nc2s1,val,5
CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1,train,5
CCc1nn2c(CNC(=O)c3ccc(C(F)(F)F)cc3)c(-c3ccccc3)nc2s1,test,15
CCc1nn2c(nnc3c(=O)n(CCc4c[nH]c5ccccc45)ccc32)c1-c1ccc(F)cc1,val,3
CCc1nnc(-c2cc(NC(=O)C3CCN(C(C)=O)CC3)c(C)s2)o1,train,10
CCc1nnc(-c2ccc(=O)n(CC(=O)NCc3ccc(F)c(Cl)c3)c2)o1,train,16
CCc1nnc(-c2ccc(OC)c(I)c2)o1,train,5
CCc1nnc(NC(=O)CN2CCc3ccccc3C2)s1,val,5
CCc1nnc(NC(=O)COc2ccc(C)cc2-n2nc3ccccc3n2)s1,train,10
CCc1nnc(NC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)s1,train,6
CCc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)s1,train,10
CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)c3nn(CC)cc3Cl)cc2)s1,train,10
CCc1nnc(SCC(=O)Nc2cc(Cl)cc(Cl)c2)n1N,train,5
CCc1nnc2cc(N3CCN(Cc4ccc(C(C)C)cc4)CC3)cnn12,train,5
CCc1nnc2ccc(N3CC4CN(C(=O)Cn5cnc(C)c(C)c5=O)CC4C3)nn12,train,6
CCc1nnc2sc(-c3ccc(OC)c(NS(=O)(=O)c4ccccc4)c3)nn12,train,10
CCc1noc(-c2cccn2Cc2ccc(OC)c(F)c2)n1,train,5
CCc1noc(C)c1C(=O)Nc1nc(-c2cccc(Cl)c2)c(C)s1,train,11
CCc1noc(C2(NC(=O)c3cc(-c4ccccc4)[nH]n3)CCCCC2)n1,train,19
CCc1oc(=O)c(Cc2c(O)c(C)c(CC)oc2=O)c(O)c1C,train,1
CCc1oc(=O)c(Cc2c(O)c(CC=C(C)C)c(O)c(C(C)=O)c2O)c(O)c1C,train,1
CCc1oc(=O)c(Cc2c(O)c(CC=C(C)CCC=C(C)C)c(O)c(C(=O)C(C)C)c2O)c(O)c1C,train,1
CCc1oc(=O)c(Cc2c(O)cc(O)c3c2OC(c2ccccc2)CC3=O)c(O)c1C,train,3
CCc1oc(C(C)C(O)C(C)=C2OC(C(C)CC)C(C)C(=O)C2C)c(C)c(=O)c1C,val,1
CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,val,7
CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1,train,1
CCc1occc(=O)c1O,train,14
CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCC3CCCNC3)c21,test,5
CCn1c(-c2nonc2N)nc2c(C#CCO)ncc(OCCCN)c21,train,4
CCn1c(-c2nonc2N)nc2cnc(Oc3cccc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)c3)cc21,train,9
CCn1c(=Cc2cccc[n+]2CC)sc(=C2Sc3ccccc3N2C)c1=O,val,5
CCn1c(=Cc2scc[n+]2Cc2ccccc2)sc(=C2Sc3cc(Cl)ccc3N2C)c1=O,train,7
CCn1c(=NN=c2ccc3ccccc3n2CC)ccc2ccccc21,train,5
CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,val,5
CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21,test,4
CCn1c(=O)c(-c2cc[nH]n2)cc2c(C)nc(N)nc21,train,5
CCn1c(=O)c(-c2ccc(-c3cncc(C)n3)cc2Cl)cc2cnc(NCCC3CCN(C)CC3)nc21,train,3
CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21,train,2
CCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21,train,5
CCn1c(=O)c(-c2ccc3ccccc3n2)cc2cc(Cl)ccc21,train,3
CCn1c(=O)c(NC(=O)c2ccccc2)c(C(=O)Nc2ccccc2)c2ccccc21,train,6
CCn1c(=O)c(NCc2ccc(F)cc2Cl)nc2ccncc21,train,4
CCn1c(=O)c([N+](=O)[O-])c(N2CCC(C)CC2)c2ccccc21,train,4
CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O,train,4
CCn1c(=O)c2c(nc(C=Cc3ccc(OC)c(OC)c3)n2C)n(CC)c1=O,train,5
CCn1c(=O)c2cc(C(N)=O)c(N)nc2n(C2CC2)c1=O,train,6
CCn1c(=O)c2ccnn2c2ccc(C(=O)N3CCC(C)CC3)cc21,train,5
CCn1c(=O)ccc2ccccc21,val,4
CCn1c(=O)n(C2CCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21,test,1
CCn1c(=O)n(CC)c2cc(N=C3c4ccccc4S(=O)(=O)C3C(N)=O)ccc21,train,10
CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3cc(C)n(C)n3)nc21,train,7
CCn1c(C)c(-c2nc(C3CC3)no2)c(S(=O)(=O)NCC(C)C)c1C,train,6
CCn1c(C)c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc12,train,4
CCn1c(C2CCN(C(=O)CC(C)(C)C)C2)nc2cccnc21,train,5
CCn1c(C2CCN(C(=O)c3sc(-n4cccc4)nc3C)CC2)nn(CCOC)c1=O,train,8
CCn1c(CCCc2ccc(-c3ccc(NS(=O)(=O)c4ccccc4)cn3)cc2)nn(Cc2ccc(C(C)(C)C)cc2)c1=O,train,9
CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCc1nnc(-c2ccccc2)o1,val,14
CCn1c(CN2CCOCC2)nnc1SCc1ccc(Cl)cc1,train,4
CCn1c(CNc2cccc(Cl)c2)nnc1SCC(=O)NC(=O)NC,train,9
CCn1c(CO)nn(-c2cc(OC(C)C(F)(F)F)c(C(=O)Nc3c(F)cccc3Cl)cc2F)c1=O,train,13
CCn1c(COc2ccc(C(C)C)cc2)nnc1SCC(=O)NC1CCCCC1C,train,5
CCn1c(CSc2nc(C)cc(C)n2)nc2cc(NC(=O)c3cccnc3)ccc21,train,5
CCn1c(N)c(C(=O)NC)c(=O)c2ccc(C#CC(C)(O)COC)nc21,test,9
CCn1c(N2CCCC(C(=O)NCC3CCN(Cc4cccc(F)c4)CC3)C2)cc(=O)n(C)c1=O,test,8
CCn1c(NCCSc2nc3ccccc3n2C)nc2ccccc21,test,4
CCn1c(NN=Cc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C,train,4
CCn1c(O)c(-c2ccccc2)[nH]c1=O,train,1
CCn1c(O)cc2cc(NS(=O)(=O)c3c(C)nn(C)c3C)ccc21,train,10
CCn1c(SC(C)C(=O)NC(c2ccccc2)c2ccccc2)nnc1-c1ccc(N)cc1,train,14
CCn1c(SCC(=O)NN=Cc2ccco2)nnc1-c1ccc(Br)cc1,train,10
CCn1c(SCC(=O)Nc2ccc(C)c(C)c2)nc2c(=O)[nH]cnc21,train,5
CCn1c(SCC(=O)Nc2ccc(C)cc2C)nc2c(=O)[nH]cnc21,train,5
CCn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(=O)[nH]cnc21,train,5
CCn1c(SCC(=O)Nc2ccc(F)cc2F)nc2c(=O)[nH]cnc21,train,5
CCn1c(SCC(=O)Nc2cccc(C)c2C)nc2c(=O)[nH]cnc21,train,5
CCn1c(SCC(=O)Nc2cccc(Cl)c2C)nc2c(=O)[nH]cnc21,train,6
CCn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c(=O)[nH]cnc21,train,5
CCn1c(SCC(=O)Nc2nnc(-c3cccs3)s2)nnc1-c1cccs1,val,9
CCn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C,train,4
CCn1c(SCC(N)=O)nnc1C(NC(=O)c1cccc(C)c1)C(C)C,train,12
CCn1c(SCc2ccc(C)cc2)nc2c(=O)[nH]cnc21,train,5
CCn1c(SCc2cccnc2)nnc1-c1c[nH]c2ccccc12,val,9
CCn1c(SCc2nc(-c3cccc(C)c3)oc2C)nc2c(=O)[nH]cnc21,train,6
CCn1c(SCc2nc(-c3ccccc3)oc2C)nc2c(=O)[nH]cnc21,train,6
CCn1c(SCc2nc(-c3ccccc3C)oc2C)nc2c(=O)[nH]cnc21,train,6
CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1,train,11
CCn1c2ccccc2c2cc(-n3nncc3-c3ccccc3)ccc21,train,5
CCn1c2ccccc2c2cc(C=NNC(=O)C(NC(=O)Cc3cccs3)C(C)C)ccc21,train,9
CCn1c2ccccc2c2cc(C=NNC(=O)c3cc(OC)c(OC)c(OC)c3)ccc21,train,6
CCn1c2ccccc2c2cc(CNCc3ccccc3OC)ccc21,train,3
CCn1c2ccccc2c2cc(CNCc3ccccn3)ccc21,train,4
CCn1c2ccccc2c2cc(N)ccc21,train,5
CCn1c2ccccc2c2cc(Nc3ccnc(NCCCN4CCOCC4)n3)ccc21,train,12
CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21,train,3
CCn1c2ccccc2c2nnc(SCC(=O)OCC(=O)N(c3ccccc3)c3ccccc3)nc21,train,5
CCn1cc(-c2ccc(Cl)cc2)cc1C(=O)NCCOC,train,4
CCn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21,train,4
CCn1cc(-c2cccc(C(F)(F)F)c2)c2sc(C(=N)NC3CCS(=O)(=O)CC3)cc2c1=O,train,15
CCn1cc(-c2noc(CNC(=O)c3cc(F)cc(F)c3)n2)cn1,train,18
CCn1cc(-n2c(C3CC3)c(Sc3cccc(C(=O)O)c3F)c3ccc(Cl)c(F)c32)cn1,train,11
CCn1cc(Br)c(-c2ccc(NC(=O)N(C)C)cc2)n1,train,4
CCn1cc(Br)c(C(=O)NC(=S)Nc2cnn(C)c2C)n1,train,5
CCn1cc(C#N)c(=O)c2cc(F)c(N3CCOCC3)cc21,train,6
CCn1cc(C(=O)NC(C)C(=O)NC(C)CCc2ccco2)c(=O)c2cc3c(cc21)OCO3,train,5
CCn1cc(C(=O)NC(C)Cc2c[nH]c3ccccc23)c(=O)c2ccc(C)nc21,val,5
CCn1cc(C(=O)NC(Cc2ccccc2)C(=O)O)c(=O)c2cc3c(cc21)OCO3,val,10
CCn1cc(C(=O)O)c(=O)c2c(N)c(F)c(NC3CCCCC3)cc21,train,12
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21,train,8
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21,train,20
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,train,43
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)nc21,test,12
CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,test,16
CCn1cc(C(=O)O)c(=O)c2ccc(-c3ccncc3)cc21,train,5
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,test,19
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,train,13
CCn1cc(C2C(C(=O)Nc3cc(C)ccn3)=C(C)N=C3CC(C)(C)CC(=O)C32)c(C)n1,val,14
CCn1cc(C=CC(=O)c2ccc(O)cc2)c(C)n1,train,6
CCn1cc(C=CC(=O)c2ccc3c(c2)OCO3)cn1,train,2
CCn1cc(C=NNS(=O)(=O)c2ccc(C)cc2)c(C)n1,train,4
CCn1cc(N2CCCC(NC(=O)OC(C)(C)C)C2)c(=O)n(CC)c1=O,test,5
CCn1cc(NC(=O)N2CCCCC2CCO)c2ccccc21,train,5
CCn1cc(NC(=S)Nc2cc(Cl)ccc2OC)c(C(N)=O)n1,train,5
CCn1cc(S(=O)(=O)N2CCCn3nc(-c4ccncc4)cc3C2)cn1,train,6
CCn1cc2c3c(cccc31)CN(C(=O)Cc1ccccc1C)CC2,test,5
CCn1cc2nc(SCc3cc(F)cc(F)c3)n(Cc3ccccc3F)c(=O)c2n1,train,3
CCn1cc[n+](C)c1,train,8
CCn1ccc2oc(C)c(C(=O)NCc3ccccc3Br)c2c1=O,test,5
CCn1cccc(-c2nnc(SCC3CCOCC3)n2C)c1=O,train,5
CCn1cccc1-c1noc(CNC(=O)c2ccc(CN3CCCCC3)cc2)n1,train,14
CCn1ccnc(-n2nnc3ccccc32)c1=Nc1ccccc1,train,5
CCn1ccnc1N1CCN(CC(=O)NCCOC)CC1,train,5
CCn1cnc(C(=O)NC)c1C(=O)NC,train,5
CCn1cnc2c(N)ncnc21,train,4
CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(C#N)nc21,train,11
CCn1cnc2c(Nc3ccc4sc(C)nc4c3)ncnc21,val,5
CCn1cnc2c(Nc3cccc(Cl)c3)nc(NC3CCCCC3N)nc21,train,1
CCn1cnc2cc(NC(=O)c3cc(OC)c(OC)c(OC)c3)ccc2c1=O,train,6
CCn1cnnc1C1CCN(C(=O)c2ccnn2CC)CC1,train,5
CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,train,9
CCn1nc(C)c(NC(=O)c2cccc(I)c2)c1C,test,8
CCn1nc(C)c(S(=O)(=O)Nc2cnc(N(C)C)nc2)c1C,train,5
CCn1nc(C)c2c1C(=O)NCC(c1ccc(O)cc1)=N2,train,11
CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CC=CCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN3CCOCC3)c21,val,11
CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CC=CCn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCO)c21,test,7
CCn1nc(C)n2cc(S(=O)(=O)NCc3ccc(F)cc3F)cc2c1=O,train,2
CCn1nc(C2CC2)cc1Nc1nc(C(=O)NC)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,train,9
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,11
CCn1nc(C2CC2)cc1Nc1nc(C(=O)NCCCc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,train,9
CCn1nc(C2CC2)cc1Nc1nc(C(=O)O)nc2[nH]c3cc(-c4c(C)noc4C)c(OC)cc3c12,train,10
CCn1nc(C2CCN(C(=O)CCO)CC2)nc1-c1cnc(N)c(-c2nnc(C(C)(C)C)o2)n1,train,5
CCn1nc(CNC(=O)c2cc(C)cc(C)c2)c2ccccc21,train,9
CCn1nc(Cc2ccccc2)cc1C1CCN(CC2CC(N(C)C(C(=O)O)C(C)C)CC2c2cccc(F)c2)CC1,train,14
CCn1ncc(C(=O)NC2C(=O)N3C(C(=O)O)=C(C)CSC23)c1C,test,8
CCn1ncc(CN(C)S(=O)(=O)c2cc(Cl)ccc2Cl)c1C,train,6
CCn1ncc2c(NC3CCOCC3)c(-c3nnc(Cc4sc(C)nc4C)o3)cnc21,val,5
CCn1ncc2c(NC3CCOCC3)c(CNC(=O)c3ccnn3C)c(C)nc21,train,1
CCn1nccc1C(=O)NC1CCN(c2nc3c(s2)c(C)nn3-c2ccc(F)cc2)CC1,train,17
CCn1nccc1C(=O)NCCn1c(C)nc2sccc2c1=O,train,10
CCn1nccc1C(=O)Nc1cc(-c2cc3c(OC)cccc3n2CC)[nH]n1,train,14
CCn1ncn2cc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2c1=O,test,14
CCn1nnc(NCc2c(OCc3ccc(C)cc3)ccc3ccccc23)n1,train,5
CCn1nnc2c(=O)n(CC(=O)N3CC(C)OC(C)C3)cnc21,train,7
CCn1nnc2c(N3CCN(C(=O)c4ccc(Br)o4)CC3)ncnc21,train,5
CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21,train,7
CN(C(=O)C(Cl)Cl)c1ccc(O)cc1,train,5
CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,train,1
CN(C(=O)C(F)(F)F)[Si](C)(C)C(C)(C)C,val,1
CN(C(=O)C(NC(=S)NC1CCCCC1N)C(C)(C)C)C(c1ccccc1)c1ccccc1,train,17
CN(C(=O)C(c1ccccc1)c1ccccc1)C(CN1CCC(O)C1)c1ccccc1,train,5
CN(C(=O)C=Cc1ccoc1)C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,train,5
CN(C(=O)C=NC(=O)CCc1cccc(Cl)c1)C1CCS(=O)(=O)CC1,train,9
CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1,test,5
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,train,13
CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,val,28
CN(C(=O)COc1ccc(F)cc1)C(c1cccs1)c1c[nH]c2ccccc12,train,5
CN(C(=O)COc1ccccc1)C(c1ccccc1)c1c[nH]c2ccccc12,val,10
CN(C(=O)COc1nc2ccccc2s1)c1ccccc1,train,5
CN(C(=O)CSC1CCCC1)C1CN(c2ccccn2)C1,train,5
CN(C(=O)CSc1nc(=O)cc(N)[nH]1)c1ccccc1,train,6
CN(C(=O)Cc1cc(Cl)sc1Cl)C1CCCCC1N1CCCC1,train,5
CN(C(=O)Cc1cccc2occc12)C1CCC2(CCCO2)CC1N1CCCC1,train,3
CN(C(=O)N(C)c1ccccc1)c1ccccc1,train,2
CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(Cc1ccccc1)C(=O)O,val,5
CN(C(=O)Oc1ccnc2cc(Cl)ccc12)c1ccccc1,train,5
CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1,val,5
CN(C(=O)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1)C1CCS(=O)(=O)C1,train,10
CN(C(=O)c1cc2c(-c3cncnc3)cccc2[nH]1)c1ccccc1,train,1
CN(C(=O)c1cc2c(=O)oc3ccccc3c2n1C)C1CCCCC1,train,5
CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)c3ccccc23)CC1,train,4
CN(C(=O)c1cccc([N+](=O)[O-])c1)C(c1cccs1)c1c[nH]c2ccccc12,train,4
CN(C(=O)c1ccccc1)c1cccc(C(=O)Nc2c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc2C(F)(F)F)c1F,val,4
CN(C(=O)c1ccccc1[N+](=O)[O-])C(c1cccs1)c1c[nH]c2ccccc12,train,8
CN(C(=O)c1ccn(C)n1)C1CN(c2ccc3nnc(-c4cccc(F)c4)n3n2)C1,train,5
CN(C(=O)c1cn(C)nc1C(F)F)C1CN(c2cnccn2)C1,train,6
CN(C(Cc1ccc(OS(=O)(=O)c2cccc3cnccc23)cc1)C(=O)N1CCN(c2ccccc2)CC1)S(=O)(=O)c1cccc2cnccc12,train,7
CN(C)C,train,5
CN(C)C(=N)NCCCC(=O)C(=O)O,train,2
CN(C)C(=N)NCCCC(N)C(=O)O,train,37
CN(C)C(=O)C(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1,val,4
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,train,25
CN(C)C(=O)C(c1ccccc1)c1ccccc1,train,10
CN(C)C(=O)C1(N2CCCCC2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1,train,6
CN(C)C(=O)C1CCN(S(=O)(=O)Cc2ccc(Cl)cc2)CC1,train,5
CN(C)C(=O)C=CCNCCOc1ccc(C(=C(CC(F)(F)F)c2ccccc2)c2ccc3[nH]nc(F)c3c2)cn1,train,19
CN(C)C(=O)CCSC(SCCC(=O)O)c1cccc(C=Cc2ccc3ccc(Cl)cc3n2)c1,test,14
CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1,train,15
CN(C)C(=O)CSc1nc(=O)cc(N)[nH]1,train,5
CN(C)C(=O)Cn1cc(-c2ccc(-c3cncc4ccccc34)cc2)cn1,train,5
CN(C)C(=O)N1CCN(S(=O)(=O)c2ccc3oc4ccccc4c3c2)CC1,val,5
CN(C)C(=O)NC(Cc1ccccc1)C(=O)N1CCCCC1,train,5
CN(C)C(=O)NC1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1,train,3
CN(C)C(=O)NC1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1,train,5
CN(C)C(=O)NC1CCCCCCC1,train,5
CN(C)C(=O)Nc1ccc(-n2nc(C(C)(C)C)oc2=O)c(Cl)c1,train,11
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,train,75
CN(C)C(=O)Nc1ccc(Cl)cc1,train,29
CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,train,62
CN(C)C(=O)Nc1cccc(-c2ccc(N(C)C)cc2)c1,train,5
CN(C)C(=O)Nc1cccc(C(F)(F)F)c1,test,37
CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1,train,8
CN(C)C(=O)Nc1ccccc1,train,18
CN(C)C(=O)OC1=C(c2cccc3ccccc23)Oc2ccccc2-n2cccc21,train,1
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1,val,5
CN(C)C(=O)Oc1ccc[n+](C)c1,train,5
CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1,train,6
CN(C)C(=O)c1cc2c(s1)CCC(C(=O)N1CCCCCC1)C2,val,5
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN(CCCCNC(=O)COc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cn3)nc2n1C1CCCC1,train,5
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1,train,17
CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)nc2n1C1CCCC1,train,9
CN(C)C(=O)c1cc2cnc(Nc3ccc(NC(=O)CCCCCCCN=C=S)cc3)nc2n1C1CCCC1,train,9
CN(C)C(=O)c1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1,test,6
CN(C)C(=O)c1ccc(S(=O)(=O)c2ccc(NC(=O)C(C)(O)C(F)(F)F)c(Cl)c2)cc1,train,9
CN(C)C(=O)c1cccnc1S(=O)(=O)NC(=O)N=C(N)N,train,18
CN(C)C(=O)c1cccnc1S(=O)(=O)NC(=O)NC(N)=O,train,18
CN(C)C(=O)c1nc(-c2ccc(N3CCNCC3)cc2)sc1-c1cc2ccccc2o1,train,2
CN(C)C(=S)NN=C(c1ccccn1)c1ccccn1,train,5
CN(C)C(=S)SSC(=S)N(C)C,train,7
CN(C)C(C)(C)CO,train,3
CN(C)C(CCCN=C(N)N)C(=O)O,train,4
CN(C)C(CCOc1cccc2ccccc12)c1ccccc1,train,9
CN(C)C(CNC(=O)NCc1cccs1)c1ccsc1,train,6
CN(C)C(CNC(=O)c1ccc2ccccc2c1)c1ccc(F)cc1,train,5
CN(C)C(CNc1ncnc2cnccc12)c1csc2ccccc12,train,15
CN(C)C(N)=NC(=N)N,train,47
CN(C)C1(c2ccccc2)CCC2(CC1)OCCc1c2[nH]c2ccc(F)cc12,test,4
CN(C)C1C(=O)C(C(=O)NCN2CCCC2)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12,train,4
CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4CC3CC12,train,4
CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)ccc(Cl)c4C(C)(O)C3CC12,test,7
CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)ccc(Cl)c4C(O)C3CC12,val,25
CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12,train,89
CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12,train,84
CN(C)C1CCCCC1,train,1
CN(C)C1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)cc2)CC1,train,1
CN(C)C1CCc2[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc3c2C1,train,10
CN(C)C1CN(C2CCc3cccc(F)c32)CC1c1ccc(N2CCN(S(C)(=O)=O)CC2)cc1,val,5
CN(C)C1CSSSC1,train,6
CN(C)C=O,train,4
CN(C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1,train,9
CN(C)CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,test,1
CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2c1,val,5
CN(C)CC(=O)O,test,28
CN(C)CC(CN1c2ccccc2Sc2ccccc21)N(C)C,val,6
CN(C)CC(NC(=O)N1Cc2c(N)n[nH]c2C1(C)C)c1ccccc1,train,8
CN(C)CC(O)Cn1c2ccc(Br)cc2c2cc(Br)ccc21,train,1
CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1,val,42
CN(C)CC1CCCC(O)C1c1cccc(O)c1,train,5
CN(C)CC1CCCCC1(O)c1cccc(O)c1,train,18
CN(C)CC1CCCCC1C1(O)c2ccccc2CSc2ccccc21,test,14
CN(C)CC1CCOC1(c1ccccc1)c1ccccc1,train,4
CN(C)CC1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1,train,8
CN(C)CC1CN(C(=O)c2ccc(F)c(F)c2)CC12CCOCC2,train,5
CN(C)CC1CSCCC1(O)c1ccc(C(F)(F)F)cc1,train,3
CN(C)CC=C(c1ccc(Br)cc1)c1cccnc1,test,1
CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1,train,9
CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1,train,27
CN(C)CC=CC(=O)Nc1ccc(C(=O)NC2(C)CCCC(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)nc1,train,17
CN(C)CC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1,test,21
CN(C)CC=CC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)c1,val,10
CN(C)CC=CC(=O)Nc1cccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)c1,train,10
CN(C)CC=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3[nH]ncc3NC(=O)c3c(Cl)cc(Cl)cc3Cl)CC2)c1,val,11
CN(C)CCC(=O)c1ccc(Cl)c(Cl)c1,train,1
CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-],train,7
CN(C)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1[N+](=O)[O-],train,14
CN(C)CCC(c1ccc(Br)cc1)c1ccccn1,train,6
CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1,train,18
CN(C)CCC(c1ccccc1)c1ccccn1,train,13
CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21,train,5
CN(C)CCC=C1c2ccccc2C=Cc2ccccc21,train,7
CN(C)CCC=C1c2ccccc2CCc2ccccc21,train,62
CN(C)CCC=C1c2ccccc2COc2ccc(CC(=O)O)cc21,train,32
CN(C)CCC=C1c2ccccc2COc2ccccc21,train,44
CN(C)CCC=C1c2ccccc2CSc2ccccc21,train,67
CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21,val,22
CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,train,54
CN(C)CCCC1c2ccccc2-c2ccccc2CS1(=O)=O,test,5
CN(C)CCCCC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1,train,5
CN(C)CCCCC(N)C(=O)O,train,15
CN(C)CCCCCCNC(=O)c1cccc(-c2cc(O)c3ncccc3c2)c1,train,5
CN(C)CCCN(CCC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
CN(C)CCCN(CCC(N)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,train,9
CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21,test,35
CN(C)CCCN1c2ccccc2CCc2ccccc21,train,17
CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,train,6
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21,val,37
CN(C)CCCN1c2ccccc2Sc2ccccc21,test,5
CN(C)CCCN=c1c2ccccc2n(C)c2[nH]c(=O)n(C)c(=O)c12,train,1
CN(C)CCCNC(=O)c1ccc(-c2cc(O)c3ncccc3c2)cc1,train,5
CN(C)CCCNC(=O)c1ccccc1-c1[nH]nc2c1CCCC2,test,10
CN(C)CCCNCCC#N,test,3
CN(C)CCCNCCCN,train,5
CN(C)CCCNCCCN(C)C,train,3
CN(C)CCCNc1c(SCc2ccccc2)cnn(Cc2ccccc2)c1=O,train,5
CN(C)CCCNc1ccn2ncc(-c3ccc4c(c3)OCO4)c2n1,val,5
CN(C)CCCNc1nc(-c2ccc(Cl)cc2)nc2ccccc12,train,6
CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1,val,2
CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12,train,4
CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1,val,9
CN(C)CCCl,val,2
CN(C)CCCn1c2c(c(SCC(=O)Nc3ccc(F)cc3F)nc1=O)CCC2,train,4
CN(C)CCCn1c2c(c3ccccc31)CCCCCC2,train,5
CN(C)CCCn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21,train,9
CN(C)CCCn1cnc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc21,train,8
CN(C)CCN(C)CCc1ccc(Cl)c(Cl)c1,train,5
CN(C)CCN(C)Cc1ccccc1Sc1ccccc1F,train,5
CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,train,5
CN(C)CCN(Cc1ccc(O)cc1)c1ccccn1,train,4
CN(C)CCN(Cc1ccccc1)c1ccccn1,val,14
CN(C)CCN1C(=O)c2cccc3cc(N)cc(c23)C1=O,train,5
CN(C)CCN1C(=O)c2cccc3cc(NC(N)=O)cc(c23)C1=O,train,14
CN(C)CCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,train,5
CN(C)CCN1CCOCC1,train,2
CN(C)CCNC(=O)COc1c2cccc1Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)Cc1cccc(c1OCC(=O)NCCN(C)C)C2,train,2
CN(C)CCNC(=O)N1CCCN(c2ncnc3cc(-c4ccccc4)sc23)CC1,val,1
CN(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12,train,5
CN(C)CCNc1ccccn1,train,1
CN(C)CCO,val,1
CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,test,10
CN(C)CCOC(=O)C1=c2cccnc2=CCc2ccccc21,train,2
CN(C)CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,train,4
CN(C)CCOC(C)(c1ccccc1)c1ccccn1,val,12
CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,train,6
CN(C)CCOC(c1ccccc1)c1ccccc1,train,47
CN(C)CCOCC(=O)NC12CC3CC(CC(C3)C1)C2,train,5
CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1,train,2
CN(C)CCOc1ccc(-c2nc(-c3ccc4c(c3)CCC4=NO)c(-c3ccncc3)[nH]2)cc1,train,9
CN(C)CCOc1ccc(C(=C(CCCO)c2ccccc2)c2ccc(O)cc2)cc1,train,3
CN(C)CCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1,train,15
CN(C)CCOc1ccc2c(c1)Sc1ccccc1CC2=O,train,5
CN(C)CCSSCCNC(=O)C1CCN(C(=O)CSc2ccc(Cl)cc2)CC1,train,10
CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12,test,9
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,train,5
CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,train,12
CN(C)CCc1c[nH]c2ccc(O)cc12,test,2
CN(C)CCc1c[nH]c2ccccc12,val,2
CN(C)CCc1cc2c(c3c1ccc1ccccc13)OCO2,train,1
CN(C)CCc1ccc(O)cc1,train,35
CN(C)CCc1ccccc1,train,1
CN(C)CCc1nnc2cc(-c3ccccc3)c3cc(Cl)ccc3n12,train,1
CN(C)CCn1cc(C(=O)N2CCC3(CC2)OCc2ccccc23)c2ccc(Cl)cc21,train,4
CN(C)Cc1c(O)ccc2c(=O)c(-c3ccc(Cl)cc3Cl)coc12,train,6
CN(C)Cc1c(O)ccc2c(=O)c(-c3ccc4c(c3)OCCO4)coc12,train,2
CN(C)Cc1c[nH]c2c(OCc3ccccc3)cccc12,train,6
CN(C)Cc1c[nH]c2cc([N+](=O)[O-])ccc12,train,6
CN(C)Cc1c[nH]c2ccccc12,train,32
CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1,train,6
CN(C)Cc1ccc(-c2cnn3c(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)ccnc23)cc1,train,7
CN(C)Cc1ccc(-c2nc3cccc4c3n2CCNC4=O)cc1,train,5
CN(C)Cc1ccc(CSCC=O)o1,train,1
CN(C)Cc1ccc(S(=O)(=O)n2ccc(C=CC(O)=NO)c2)cc1,train,9
CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(=O)N(C)C)ccc23)c1,train,5
CN(C)Cc1cccc(N=C(c2ccccc2)c2c(O)[nH]c3cc(C(N)=O)ccc23)c1,val,5
CN(C)Cc1ccccc1,train,15
CN(C)Cc1ccccc1C#N,train,9
CN(C)Cc1ccccc1O,test,3
CN(C)Cc1noc2ccc(NC(=O)Nc3c(F)cccc3F)cc12,test,11
CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1,train,21
CN(C)N=C1SC(=Nc2ccccc2)C(=Nc2ccccc2)S1,val,5
CN(C)N=Nc1[nH]cnc1C(N)=O,train,21
CN(C)N=O,train,1
CN(C)NC(=O)CCC(=O)O,train,14
CN(C)P(=O)(N(C)C)N(C)C,test,4
CN(C)S(=O)(=O)N(C)C1CN(c2ncnc(-c3ccccc3)c2F)C1,test,5
CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,val,8
CN(C)S(=O)(=O)N1CCC(S(=O)(=O)Cc2ccco2)C1,train,1
CN(C)S(=O)(=O)Nc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,train,4
CN(C)S(=O)(=O)Nc1cccc(OC(=O)N2CCCCC2)c1,val,10
CN(C)S(=O)(=O)Nc1ccccc1,train,15
CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl,train,1
CN(C)S(=O)(=O)c1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCCCC3)C2c2cccnc2)cc1,train,12
CN(C)S(=O)(=O)c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)s1,train,4
CN(C)S(=O)(=O)c1ccc(N)cc1,val,8
CN(C)S(=O)(=O)c1ccc2c(c1)=C(Cc1cc3c([nH]1)CCCC3)C(=O)N=2,train,9
CN(C)S(N)(=O)=O,train,8
CN(C)[P+](On1nnc2ccccc21)(N(C)C)N(C)C,train,10
CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O,val,12
CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O,train,12
CN(C)c1cc(NC(=O)Nc2ccccc2)c2ccccc2n1,train,1
CN(C)c1cc(NC2CCN(c3cc(C#N)ccn3)CC2)ncn1,train,5
CN(C)c1cc2c(cc1Sc1nc3c(N)nccc3n1CCNCC(C)(C)C)OCO2,train,3
CN(C)c1ccc(-c2nc3c(N4CCN(CC(=O)Nc5nccs5)CC4)c(Cl)cnc3[nH]2)cc1,train,10
CN(C)c1ccc(-c2nc3ccccc3[nH]2)cc1,val,16
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1,test,11
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1,train,17
CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1,train,4
CN(C)c1ccc(C(=O)N2CCc3ccccc3C2)cc1,train,4
CN(C)c1ccc(C(=O)NCCCCCCC(O)=NO)cc1,train,6
CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1,train,22
CN(C)c1ccc(C(CNc2oc(Cc3cccc4ccccc34)nc2C#N)N(C)C)cc1,test,4
CN(C)c1ccc(C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1,train,5
CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1,train,26
CN(C)c1ccc(C2N=c3ccc4ccccc4c3=C3CC(C)(C)CC(=O)C32)cc1Br,train,11
CN(C)c1ccc(C=C2C(=O)Nc3ccccc32)c2ccccc12,train,4
CN(C)c1ccc(C=CC(=O)c2ccc(Br)s2)cc1,train,4
CN(C)c1ccc(C=Cc2cccc[n+]2C)cc1,train,4
CN(C)c1ccc(C=NCC23CC4CCC(CC(C4)C2)C3)cc1,train,5
CN(C)c1ccc(C=NNC(=O)C2CC2C(=O)NN=Cc2ccc(N(C)C)cc2)cc1,train,15
CN(C)c1ccc(C=NNC(=O)CNc2n[nH]c(=O)[nH]c2=O)cc1,train,4
CN(C)c1ccc(C=NNC(=O)Cc2n[nH]c(=O)[nH]c2=O)cc1,train,5
CN(C)c1ccc(C=Nn2c(O)c3c(c2O)C2C=CC3CC2)cc1,train,6
CN(C)c1ccc(C=O)cc1,train,26
CN(C)c1ccc(CN(C(=O)c2cccc3ccccc23)c2ccccn2)cc1,train,5
CN(C)c1ccc(CN(CC2CCCO2)C(=O)Cc2cccc3ccccc23)cc1,train,4
CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1,val,6
CN(C)c1ccc(Cl)cc1,train,8
CN(C)c1ccc(Cl)cc1O,train,4
CN(C)c1ccc(N(C)C)cc1,test,5
CN(C)c1ccc(N)cc1,train,6
CN(C)c1ccc(N=Nc2ccc(C(=O)O)cc2)cc1,train,5
CN(C)c1ccc(N=Nc2ccc(C(=O)On3c(O)ccc3O)cc2)cc1,train,5
CN(C)c1ccc(N=Nc2ccccc2)cc1,train,2
CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,train,9
CN(C)c1ccc(N=O)cc1,train,7
CN(C)c1ccc(NC(=O)C(C)(C)C)c(Cc2nnc(C(F)(F)F)o2)c1,test,5
CN(C)c1ccc(NC(=O)c2cccc(N3C(=O)c4cccnc4C3=O)c2)cc1,train,4
CN(C)c1ccc(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O,train,23
CN(C)c1ccc(OC2CCN(C(=O)N3CCOCC3)C2)nn1,test,5
CN(C)c1ccc(SC#N)cc1,train,5
CN(C)c1ccc(SCOCSc2ccc(N(C)C)cc2)cc1,train,5
CN(C)c1ccc2c(-c3ccc(C(=O)O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1,train,4
CN(C)c1ccc2c(-c3ccc(C(=O)On4c(O)ccc4O)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1,train,5
CN(C)c1ccc2c(c1)Oc1cc(N(C)C)ccc1C21OC(=O)c2cc(C(=O)O)ccc21,test,4
CN(C)c1ccc2cc3ccc(=[N+](C)C)cc-3oc2c1,train,4
CN(C)c1ccc2cc3ccc(N(C)C)cc3[o+]c2c1,train,2
CN(C)c1ccc2cc3ccc(N(C)C)cc3nc2c1,train,4
CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1,train,6
CN(C)c1cccc(-c2nc(C3CC(=O)N(c4ccccc4)C3)no2)c1,train,5
CN(C)c1cccc(-n2c(C(F)(F)F)nn(C)c2=S)c1,train,5
CN(C)c1cccc(Br)c1,val,1
CN(C)c1cccc(C(=O)N2CCCN(C3CCOC3)CC2)c1,train,5
CN(C)c1cccc(O)c1,train,26
CN(C)c1cccc2c(S(=O)(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)cccc12,train,10
CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)O)cccc12,train,4
CN(C)c1cccc2c(S(=O)(=O)NCCCCCN)cccc12,val,5
CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(NC(=O)C(C)(C)CO)cc3)cccc12,train,8
CN(C)c1cccc2c(S(N)(=O)=O)cccc12,train,5
CN(C)c1ccccc1,train,23
CN(C)c1ccnc(N2CCN(c3ncc(Br)cc3C(F)(F)F)CC2)n1,train,6
CN(C)c1ccncc1,train,4
CN(C)c1cncc(OC2CCN(S(=O)(=O)C3CC3)C2)n1,train,5
CN(C)c1n[nH]c(=O)[nH]c1=O,train,4
CN(C)c1nc(=O)c2c(ncn2C2OC(CO)C(O)C(O)C2O)[nH]1,test,1
CN(C)c1nc(=O)c2c(ncn2C2OC(COC(=O)c3ccccc3)C(O)C(OP(=O)(O)O)C2O)[nH]1,train,2
CN(C)c1nc(=O)c2c(ncn2C2OC(COC(=O)c3ccccc3N)C(O)C(OP(=O)(O)O)C2O)[nH]1,train,2
CN(C)c1nc(=O)c2c(ncn2C2OC(COC(=O)c3cccnc3)C(O)C(OP(=O)(O)O)C2O)[nH]1,test,2
CN(C)c1nc(=O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1,train,38
CN(C)c1nc(=O)c2ncn(C3OC(COC(=O)c4ccccc4)C(O)C(OP(=O)(O)O)C3O)c2[nH]1,train,2
CN(C)c1nc(=O)c2ncn(C3OC(COC(=O)c4cccnc4)C(O)C(OP(=O)(O)O)C3O)c2[nH]1,train,2
CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C,train,30
CN(C)c1nc(CNC(=O)C2CCCCC2)nc(N2CCOCC2)n1,train,5
CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O,train,10
CN(C)c1nc(N(C)C)nc(N(C)C)n1,train,4
CN(C)c1nc(N)nc(CSc2nnc(CCc3ccccc3O)n2-c2ccccc2)n1,val,15
CN(C)c1nc(OCCNC(=O)COc2ccccc2Cl)nc(N(C)C)n1,train,4
CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2[nH]1,train,14
CN(C)c1nc2c(Br)c(Br)c(Br)c(Br)c2n1CC(=O)O,train,5
CN(C)c1ncc(C=Cc2nc3ccc(OCCF)cc3o2)s1,train,7
CN(C)c1ncc2c(n1)CCC(NC(=O)Cc1cccs1)C2,train,5
CN(C)c1ncccc1CNC(=O)c1ncnc2c1CCCC2,train,5
CN(C)c1nccnc1OC1CCCN(C(=O)CN(C)S(C)(=O)=O)C1,val,6
CN(C)c1ncnc2[nH]cnc12,train,4
CN(C)c1ncnc2c1cnn2-c1ccc(Cl)c(Cl)c1,train,5
CN(C)c1ncnc2c1ncn2C1OC(CO)C(N)C1O,test,3
CN(C)c1ncnc2c1ncn2C1OC(CO)C(O)C(O)C1O,train,1
CN(C)c1ncnc2c1ncn2C1OC(CO)C(O)C(OP(=O)(O)O)C1OC(=O)c1ccc(O)cc1,train,2
CN(C)c1ncnc2c1ncn2C1OC(CO)C(O)C(OP(=O)(O)O)C1OC(=O)c1ccccc1,train,2
CN(C)c1ncnc2c1ncn2C1OC(CO)C(O)C1O,train,7
CN(C)c1ncnc2c1ncn2C1OC(COC(=O)c2ccc(O)cc2)C(O)C(OP(=O)(O)O)C1O,train,2
CN(C)c1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)C(O)C(OP(=O)(O)O)C1O,train,2
CN(C1=NS(=O)(=O)c2ccccc21)C1CCN(Cc2c3c(nn2C)CCC3)C1,val,5
CN(C1CCCCC1)C1CCCCC1,train,18
CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)CCc2ccccc2)cc1,train,10
CN(C1CCCCC1)S(=O)(=O)c1ccccc1N,train,8
CN(C1CCCN(c2nc3c(cc2C#N)COCC3)C1)S(=O)(=O)C1CC1,train,4
CN(C1CCCN(c2nc3ccccc3c(=O)n2C)C1)S(C)(=O)=O,train,4
CN(C1CCN(c2nc3ccccc3o2)C1)S(=O)(=O)Cc1ccccc1,train,5
CN(C1CCN(c2ncnc3ncn(C)c23)CC1)S(C)(=O)=O,train,7
CN(C1CCc2c(CC(=O)O)c3ccccc3n2C1)S(=O)(=O)c1ccc(F)cc1,train,9
CN(C1CCc2c(c3ccccc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1,val,4
CN(C1CN(c2ccc(C3CC3)nn2)C1)S(=O)(=O)Cc1cccc(C(F)(F)F)c1,train,15
CN(C1CN(c2ccc3nnc(C(C)(C)C)n3n2)C1)S(=O)(=O)C1CCCCC1,test,5
CN(C1c2cc(OCCCC(F)(F)F)ccc2OC(C)(C)C1O)S(C)(=O)=O,train,4
CN(C=O)CCC(c1ccccc1)c1ccccn1,train,6
CN(C=O)CCN(C)C(=O)c1ccccc1,test,1
CN(C=O)CCN(CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CN(C=O)CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,val,1
CN(C=O)c1ccc(Cl)cc1,train,5
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,val,9
CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F,test,15
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
CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1,train,1
CN(CC(=O)N1CCc2ccccc2C1)S(=O)(=O)c1cc(Cl)ccc1Cl,train,3
CN(CC(=O)NC1CCCC1)S(=O)(=O)c1ccc2[nH]c(-c3ccccc3)nc2c1,val,11
CN(CC(=O)NCCSc1nncn1C)c1nc2c(F)cccc2s1,train,11
CN(CC(=O)O)C(=N)N,train,56
CN(CC(=O)O)C(=N)NP(=O)(O)O,train,35
CN(CC(=O)O)C(=O)c1ccccc1,test,1
CN(CC(=O)O)NC(=O)CC(N)CC(O)CN,train,1
CN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,6
CN(CC(=O)O)S(=O)(=O)c1ccc2oc3ccccc3c2c1,train,5
CN(CC(O)CO)C(=O)c1c(I)c(NC(=O)C(CO)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I,train,27
CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,train,78
CN(CC12CC3CC(CC(C3)C1)C2)C(=O)c1c[nH]c2ccccc12,val,5
CN(CC1CCCO1)S(=O)(=O)c1ccc(C(=O)Nc2ccc3sccc3c2)cc1,train,15
CN(CC1CCN(C(=O)NCC2CCCO2)CC1)c1cc(C(F)(F)F)ccn1,train,8
CN(CC1CCN(C(=O)OC(C)(C)C)CC1)c1cc(=O)n(C)c(=O)n1C,val,4
CN(CC1CCNCC1)c1ncnc2c1cnn2C,train,5
CN(CC1CN(c2ncnc3sccc23)C1)C(=O)C1CC1,train,5
CN(CC1COCCO1)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1,train,9
CN(CC1Cc2ccccc2CO1)C(=O)CN(C)S(C)(=O)=O,train,5
CN(CC=CC#CC(C)(C)C(=O)O)Cc1cccc2ccccc12,train,14
CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12,train,41
CN(CC=Cc1ccccc1)Cc1cccc2ccccc12,val,28
CN(CCC#N)C(=O)CCn1cnc2c(cnn2C(C)(C)C)c1=O,train,5
CN(CCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1)C(=O)CCC(=O)O,val,6
CN(CCC(c1ccccc1)c1ccccn1)C(=O)C=CC(=O)O,train,6
CN(CCC(c1ccccc1)c1ccccn1)C(=O)CCC(=O)O,train,6
CN(CCCC(=O)c1cccnc1)N=O,train,3
CN(CCCC(O)c1cccnc1)N=O,train,6
CN(CCCCCCNc1ccnc2cc(Cl)ccc12)CCCCCCNc1ccnc2cc(Cl)ccc12,test,10
CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1,train,2
CN(CCCNC(=O)C1CCCN(C(=O)c2cccc(Cl)c2)C1)c1ccccc1,train,11
CN(CCCNC(=O)c1ccc2c(c1)NC(=O)C1CCCCN21)C1CCCCC1,train,16
CN(CCCNC(=O)c1ccc2nc3c(c(Cl)c2c1)CCCC3)Cc1ccccc1,train,5
CN(CCN(CCN(CCN(CCN(CCNCCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,test,1
CN(CCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,4
CN(CCN(CCN(CCN(CCN=CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,2
CN(CCN(CCN(CCN(CCNCCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,2
CN(CCN(CCN(CCNCCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,4
CN(CCN(CCNCCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,2
CN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1,train,2
CN(CCN(CCO)CCN(C)C(=O)c1ccccc1)C(=O)c1ccccc1,train,2
CN(CCN(CCO)CCN(CCN(C)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,2
CN(CCN(CCO)CCN(CCN(CCN(C)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,3
CN(CCN(CCO)CCN(CCN(CCN(CCN(C)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,2
CN(CCN(CCO)CCN(CCN(CCN(CCN(CCN(C)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CN(CCN(CCO)CCN(CCN(CCNC(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,2
CN(CCN(CCO)CCNC(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1,train,7
CN(CCNC(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CN(CCNCCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CN(CCNc1ccc2ncc(-c3ccc(C(N)=O)cc3)n2n1)C(=O)OC(C)(C)C,test,11
CN(CCNc1ccnc2cc(Cl)ccc12)CCNc1ccnc2cc(Cl)ccc12,train,5
CN(CCO)C(=O)c1ccccc1,train,2
CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,train,8
CN(CCO)CCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C(O)c4ccccc4-c4ccc(Cl)cc4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F,train,10
CN(CCO)Cc1c(NC(=O)c2ccccc2)sc2c1CCCC2,train,5
CN(CCO)c1nc(-c2ccccc2)c2cc(Br)ccc2n1,train,5
CN(CCO)c1nc2c(=O)n(C)c(=O)n(C)c2n1C,train,2
CN(CCOc1ccc(-c2ccc3c(c2)OCO3)cc1C(C)(C)C)CC(=O)O,val,5
CN(CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1,train,10
CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1,train,27
CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,train,16
CN(CCc1ccc(Cl)c(Cl)c1)CC(O)COc1ccc(NS(C)(=O)=O)cc1,train,10
CN(CCc1ccc(Nc2ncc(-c3cccnc3)s2)cc1)Cc1ccccc1,train,9
CN(CCc1ccncc1)c1ccc2nnc(C(F)(F)F)n2n1,test,4
CN(CCc1nc2ccccc2n1CC(=O)Nc1ccc2c(c1)CCC2)C(=O)c1ccccc1,train,16
CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)c1ccc(-c2ccc(F)cc2)o1,train,10
CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1,val,9
CN(Cc1ccc(C(C)(C)C)cc1)Cc1cccc2ccccc12,train,5
CN(Cc1ccc2c(c1)OCCO2)Cc1csc(C2CC2)n1,train,3
CN(Cc1cccc(-c2ccncc2)c1)C(=O)Oc1ccc(-c2ccc(C(N)=O)cc2)cc1,train,4
CN(Cc1cccc2ccccc12)C(=O)c1ncn(-c2ccc(OC(F)F)cc2)n1,val,5
CN(Cc1ccccc1)C(=S)NC(=O)c1ccc(C(C)(C)C)c(Br)c1,test,8
CN(Cc1ccccc1)c1ccc2cc(C(=O)O)c(=O)oc2c1,train,5
CN(Cc1ccco1)C(=O)Cc1cccn1-c1ccc(F)cc1,train,5
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,train,75
CN(Cc1csc(-c2ccccc2)n1)CC1CCCCO1,train,8
CN(Cc1nc(-c2ccc(N3CCSCC3)nc2)no1)C1CCCCC1,train,4
CN(Cc1nc2c(N)nc(N)nc2[nH]c1=O)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,train,8
CN(N=Cc1ccc(O)c(O)c1)c1nc(-c2ccccc2)cc(-c2ccccc2)n1,train,10
CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,train,5
CN(N=O)c1ccccc1,train,4
CN(NC(=O)CC(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1,val,5
CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(C(=O)Nc2nc(-c3ccccn3)cs2)cc1,train,10
CN(c1ccc(NC(=O)Nc2ccc(OC(F)(F)F)cc2)cc1)c1ccnc(Nc2cccc(S(N)(=O)=O)c2)n1,train,29
CN(c1ccc(OCc2cc(=O)[nH]c3ccccc23)cc1)S(C)(=O)=O,train,5
CN(c1cccc(CNc2nc(Nc3ccc(O)cc3)ncc2C(F)(F)F)c1)S(C)(=O)=O,train,18
CN(c1cccc(NS(=O)(=O)c2ccc(Br)s2)c1)S(C)(=O)=O,test,6
CN(c1ccccc1)c1ccc2c(c1)CCCC2CNc1cnccc1C(=O)O,test,8
CN(c1ccnc(C(F)(F)F)c1)C1CCNCC1,train,5
CN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cccc2[nH]ncc12,train,5
CN(c1nc(-c2ccccc2)cs1)C1CCS(=O)(=O)C1,train,5
CN(c1nc(=O)cc[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,val,14
CN(c1ncccc1C(F)(F)F)C1CCCN(CCn2cccn2)C1,train,5
CN(c1ncccc1CNc1nc(Nc2ccc3[nH]c(O)cc3c2)ncc1C(F)(F)F)S(C)(=O)=O,train,3
CN(c1ncnc2ccsc12)C1CN(c2nccnc2C#N)C1,train,5
CN1C(=CC(=O)Nc2ccc(Cl)cc2)c2ccccc2CC1(C)C,val,7
CN1C(=CC=O)C(C)(C)c2ccccc21,val,3
CN1C(=N)N(C)C2(C1=O)c1[nH]c3ccccc3c1CC1(N=C(N)N(C)C1=O)C2c1c[nH]c2ccccc12,train,1
CN1C(=N)N(C)C2(Cc3c([nH]c4ccccc34)C3(C(=O)N(C)C(=N)N3C)C2c2c[nH]c3ccccc23)C1=O,train,1
CN1C(=N)N=C(Cc2c[nH]c3ccccc23)C1=O,train,1
CN1C(=O)C(C)(C)Oc2c(-c3cn(C)c(=O)c4[nH]ccc34)cc(S(C)(=O)=O)cc21,train,5
CN1C(=O)C(Cc2c[nH]c3cccc([N+](=O)[O-])c23)N(C)C(=O)C1=Cc1cccc(O)c1,train,1
CN1C(=O)C(Cc2c[nH]c3cccc([N+](=O)[O-])c23)N(C)C(=O)C1Cc1ccccc1,train,1
CN1C(=O)C(Cc2ccc3ccccc3c2)N=C(c2ccc(O)cc2)c2cc(Cl)ccc21,train,9
CN1C(=O)C(Cc2ccccc2)NC(=O)C1Cc1c[nH]c2cccc([N+](=O)[O-])c12,train,6
CN1C(=O)C(Cc2ccccc2)NC1(C)C,train,4
CN1C(=O)C(F)=CC2(C)C3CCC4(C)C(C(=O)NCc5nc6cccnc6[nH]5)CCC4C3CCC12,test,9
CN1C(=O)C(NC(=O)c2cc(Cc3ccccc3)on2)COc2ccccc21,val,5
CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,train,4
CN1C(=O)C(NC(=O)c2n[nH]c(Cc3ccccc3)n2)COc2ccccc21,train,10
CN1C(=O)C(O)(Cc2ccc(O)c(O)c2)N(C)C(=O)C1Cc1c[nH]c2cccc([N+](=O)[O-])c12,train,1
CN1C(=O)C(O)(Cc2ccc(O)cc2)N(C)C(=O)C1Cc1c[nH]c2cccc([N+](=O)[O-])c12,train,1
CN1C(=O)C(O)(Cc2cccc(O)c2)N(C)C(=O)C1Cc1c[nH]c2cccc([N+](=O)[O-])c12,val,9
CN1C(=O)C(O)(Cc2cccc(O)c2)NC(=O)C1Cc1c[nH]c2cccc([N+](=O)[O-])c12,train,1
CN1C(=O)C(O)(Cc2ccccc2)N(C)C(=O)C1Cc1c[nH]c2cccc([N+](=O)[O-])c12,train,1
CN1C(=O)C(O)(Cc2ccccc2)NC(=O)C1Cc1c[nH]c2cccc([N+](=O)[O-])c12,train,1
CN1C(=O)C(O)CC1c1cccnc1,train,21
CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,val,31
CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21,train,1
CN1C(=O)C2(Cc3cn(C45CC67SSC(CO)(C(=O)N6C4Nc4ccccc45)N(C)C7=O)c4ccccc34)SSC1(CO)C(=O)N2C,train,29
CN1C(=O)C2(NC(=O)c3ccccc3O2)c2ccccc21,train,18
CN1C(=O)C23CC4(C56CC78SSC(CO)(C(=O)N7C5Nc5ccccc56)N(C)C8=O)c5ccccc5NC4N2C(=O)C1(CO)SS3,train,12
CN1C(=O)C23CC4=CC=CC(O)C4N2C(=O)C1(CO)SS3,train,14
CN1C(=O)C23CC4C1(CN2CCC3(C)O)CC1(C(=O)Nc2c1ccc1c2OC=CC(C)(C)O1)C4(C)C,val,5
CN1C(=O)C2CCCN2C(=O)C1=Cc1ccc(O)cc1,train,7
CN1C(=O)C=NC(=C2CCCCC2)c2cc(Cl)ccc21,train,5
CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,train,10
CN1C(=O)CC(C(=O)NC(Cc2c[nH]cn2)C(=O)N2CCCC2C(N)=O)NC1=O,val,23
CN1C(=O)CC(C(=O)O)C1c1cccnc1,val,4
CN1C(=O)CC(C)(c2ccccc2)C1=O,val,6
CN1C(=O)CCC1c1cccnc1,train,60
CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,test,5
CN1C(=O)CN=C(c2ccc(Cl)cc2)c2cc(Cl)ccc21,train,5
CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,train,39
CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,train,2
CN1C(=O)CN=C(c2ccccc2Cl)c2cc(Cl)ccc21,train,1
CN1C(=O)CN=C(c2ccccc2F)c2cc(N)ccc21,train,12
CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21,train,13
CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21,train,7
CN1C(=O)N(C)C(=O)C(Cc2ccc(CC3(CN4CC5CC(C4)c4cccc(=O)n4C5)C(=O)N(C)C(=O)N(C)C3=O)cc2)(CN2CC3CC(C2)c2cccc(=O)n2C3)C1=O,train,64
CN1C(=O)N(C)C(O)C1O,train,5
CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)C1(CO)c1ccccc1,train,9
CN1C(=O)N(c2ccccc2Br)Cc2cnc(Nc3ccc4c(c3)OCC(CO)O4)nc21,train,10
CN1C(=O)N=C(Nc2nc(Cc3ccc(O)cc3)c(Cc3ccc(O)cc3)[nH]2)C1=O,val,1
CN1C(=O)NC(=O)C1(C)C,train,22
CN1C(=O)NC(c2ccc(F)cc2)C2=C1CN(Cc1ccco1)C2=O,train,5
CN1C(=O)NC(c2cccc(C(F)(F)F)c2)C2=C1CCCC2=O,train,5
CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=NC1CCCC12,train,4
CN1C(=O)c2cc(C(=O)N3CCN(c4ncccn4)CC3)nn2CC1(C)C(=O)NC1CCCCCC1,train,15
CN1C(=O)c2cccc3c(S(=O)(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)ccc1c23,train,11
CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)C12OC2c1ccccc1,val,26
CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)C1=Cc1ccccc1,train,8
CN1C(=O)c2ccccc2-n2c(nc3ccccc3c2=O)C1Cc1ccccc1,val,2
CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccc2c(c1)OCO2,train,15
CN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C1c1ccccc1,train,8
CN1C(=O)c2ccccc2N(C)c2nc(Nc3cnn(C4CCNCC4)c3)ncc21,train,8
CN1C(=O)c2ccccc2N(C2CCCC2)c2nc(Cl)ncc21,test,5
CN1C(=O)c2ccccc2NC(=O)C12OC2c1cccc(O)c1,train,31
CN1C(=O)c2ccccc2NC(=O)C12OC2c1ccccc1,train,29
CN1C(=O)c2ccccc2NC(=O)C1=Cc1ccccc1,train,25
CN1C(=O)c2ccccc2NC(=O)C1Cc1ccccc1,train,28
CN1C(=O)c2sccc2N(C)c2nc(Nc3ccc(S(N)(=O)=O)cc3)ncc21,train,5
CN1C(C(=O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O,train,54
CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O,train,9
CN1C(C(=O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,val,35
CN1C(C(=O)O)CSC1C1CSC(c2ccccc2O)=N1,train,4
CN1C(C)(C)CC(O)CC1(C)C,train,3
CN1C(C)(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)N(C)C(C)(C)C2)CC1(C)C,train,14
CN1C(C)(C)CCCC1(C)C,train,3
CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1,test,105
CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,train,10
CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,train,1
CN1C(N)=NC(C)(c2cc(NC(=O)c3ccc(F)cn3)ccc2F)CS1(=O)=O,test,14
CN1C2C=C(N(C(=O)c3ccc(Cl)cc3)c3ccccc3)CC1CC2,test,5
CN1C2CC(=O)CC1C(O)C2,train,2
CN1C2CC(O)CC1C1OC12,train,4
CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2,train,51
CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,train,24
CN1C2CC(OC(=O)C(O)(CO)c3ccccc3)CC1C1OC12,train,79
CN1C2CC(OC(=O)C3CCC(C(=O)OC4CC5C6OC6C(C4)N5C)(c4ccccc4)c4ccccc43)CC1C1OC12,val,56
CN1C2CC3C(=O)OCC3C1Cc1c2n(C)c2ccccc12,train,1
CN1C2CC3C(COC4(C)OC5(CC34)OC(CO)CC5O)C1Cc1c2n(C)c2ccccc12,train,1
CN1C2CCC1C(C(=O)O)C(O)C2,train,3
CN1C2CCC1C(C(=O)O)C(OC(=O)c1cccc(O)c1)C2,train,2
CN1C2CCC1C(C(=O)O)C(OC(=O)c1ccccc1)C2,train,31
CN1C2CCC1CC(=O)C2,test,5
CN1C2CCC1CC(O)C2,val,4
CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,train,129
CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2,train,20
CN1C2CCC1CC(OC(=O)C1CCC(C(=O)OC3CC4CCC(C3)N4C)(c3ccccc3)c3ccccc31)C2,test,57
CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2,train,14
CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2,train,14
CN1C2CCCC1CC(NC(=O)c1nn(C)c3ccccc13)C2,train,14
CN1C2CSC1C1CSC(C3CSC(c4ccccc4O)=N3)N1C2=O,train,1
CN1C=CC=CC1=C=NO,test,2
CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O,train,44
CN1CC(=O)N2C(Cc3cc4c(cc3C2c2c[nH]c3ccc(Cl)cc23)OCO4)C1=O,test,5
CN1CC(=O)NCc2cccc(c2)-c2ccnc(n2)Nc2ccc(N3CCOCC3)c(c2)C1,train,1
CN1CC(=O)Nc2ccccc2C1=O,train,11
CN1CC(C#N)C2(O)c3ccccc3CCC2C1,test,1
CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)CC21,train,5
CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)CC21,train,32
CN1CC(CNC(=O)OCc2ccccc2)CC2c3cccc4c3c(cn4C)CC21,val,7
CN1CC(CO)C=C2c3cccc4[nH]cc(c34)CC21,train,76
CN1CC(CO)CC2c3cccc4[nH]cc(c34)CC21,train,4
CN1CC(Nc2cnn(C)c(=O)c2Br)CC(c2ccccc2)C1,train,9
CN1CC(O)c2cc3c(c4c2C1Cc1ccccc1-4)OCO3,train,1
CN1CC(c2ccc(Cl)cc2)C(C(=O)c2ccccc2)C12C(=O)Nc1ccccc12,train,9
CN1CC2(O)OCc3cc4c(cc3C23C=CC(O)CC13)OCO4,train,1
CN1CC2=CC(O)CC3Oc4c(O)ccc(c4C23C)C1,train,1
CN1CC2C(C1)C2CN(Cc1ccc(F)c(Cl)c1)C(=O)c1cn(C)cn1,train,4
CN1CC2CC(C1)c1cccc(=O)n1C2,train,6
CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,val,21
CN1CC2CC3=CCC(=O)C4C5CC(CCC5=O)CC1CN2C34,train,2
CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1,val,13
CN1CC=CCCOc2cccc(c2)-c2ccnc(n2)Nc2cccc(c2)C1,train,5
CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,val,13
CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,train,7
CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,train,5
CN1CCC(=C2c3ccccc3CCc3sccc32)CC1,test,8
CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1,val,5
CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1,train,5
CN1CCC(CNc2ccc3ncc(-c4cccc(OC(F)(F)F)c4)n3n2)CC1,train,10
CN1CCC(COc2cnc(-c3cccc(CO)c3)nc2)CC1,test,2
CN1CCC(Cn2nc(I)c3c(N)ncnc32)CC1,test,3
CN1CCC(N2CCC(NS(=O)(=O)C3CC3)CC2)C1=O,train,5
CN1CCC(N2CCN(S(=O)(=O)c3cc4n(c3)CCCNC4=O)CC2)CC1,val,5
CN1CCC(NC(=O)Nc2ccc(C#N)cc2)CC1c1nc2ccccc2[nH]1,train,16
CN1CCC(NCc2cccc(-c3ccc(S(=O)(=O)NCc4ccccc4)cc3)c2)CC1,train,3
CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1,train,10
CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,train,8
CN1CCC(O)(c2ccsc2C(=O)c2sccc2C2(O)CCN(C)CC2)CC1,train,4
CN1CCC(OC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)CC1,train,4
CN1CCC(OC(=O)c2cc3cc([N+](=O)[O-])ccc3oc2=O)CC1,test,4
CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,train,7
CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccc(C(F)(F)F)cc4Cl)oc23)C1CO,train,21
CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C(O)C1,train,5
CN1CCC(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)C1CO,train,19
CN1CCC(c2c3ccccc3cc(=O)c3sccc23)CC1,test,1
CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1,train,5
CN1CCC(c2c[nH]c3ccc(O)cc23)CC1,train,4
CN1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1,train,7
CN1CCC(c2ccc(F)cc2)C(COc2ccc3c(c2)OCO3)C1,train,3
CN1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1,val,7
CN1CCC(c2ccccc2CC(C)(C)Nc2nc(N3CCOCC3)nc(-n3c(S(C)(=O)=O)nc4ccccc43)n2)CC1,train,5
CN1CCC2(C)c3cc(O)ccc3N(C)C12,val,10
CN1CCC2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)C12,train,5
CN1CCC2(C34CCN(C)C3Nc3ccccc34)c3ccccc3NC12,train,1
CN1CCC2(O)c3ccccc3NC12,train,1
CN1CCC2(c3cccc(O)c3)Cc3nc4ccccc4cc3CC2C1,test,4
CN1CCC23C(=O)CC4C(=CCOC5CC(=O)N(c6c(O)cccc62)C3C54)C1,train,10
CN1CCC23C(=O)CC4C(=CCOC5CC(=O)N(c6ccccc62)C3C54)C1,train,1
CN1CCC23CCCCC2C1Cc1ccc(O)cc13,train,21
CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5,train,3
CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5,train,3
CN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,train,19
CN1CCC23c4c5ccc(OC6OC(C(=O)O)C(O)C(O)C6O)c4OC2C(O)C=CC3C1C5,val,4
CN1CCC23c4ccccc4NC1C21CCN(C)C3Nc2ccccc21,train,45
CN1CCC2=C(C1)c1ccccc1Cc1ccccc12,test,3
CN1CCC2=CC(O)C3OC(=O)c4cc5c(cc4C3C21)OCO5,val,103
CN1CCCC(=C(c2cccs2)c2cccs2)C1,train,4
CN1CCCC(C(=O)N2CCN(c3nc(-c4ccccc4)c(F)c(=O)[nH]3)CC2)C1,test,10
CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,train,8
CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1,train,17
CN1CCCC1=NC(=Nc1ccccc1)N1CCN(C(N=C2CCCN2C)=Nc2ccccc2)CC1,test,2
CN1CCCC1=O,train,2
CN1CCCC1C(=O)O,train,9
CN1CCCC1C(O)c1c[nH]c2ccc(Br)cc12,val,9
CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,train,6
CN1CCCC1CCSc1ccc(O)cc1,val,5
CN1CCCC1COC(=O)c1ccccc1,train,5
CN1CCCC1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,train,1
CN1CCCC1c1cccnc1,train,42
CN1CCCCC(n2cc(C(=O)c3cccc4ccccc34)c3ccccc32)C1,train,1
CN1CCCCC1,train,2
CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,train,3
CN1CCCCC1COC(=O)C1(O)c2ccccc2CCc2ccccc21,test,7
CN1CCCCC1Cn1cc(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc21,train,1
CN1CCCCC1Cn1cc(C(=O)c2cccc3ccccc23)c2ccccc21,train,4
CN1CCCCC1Cn1cc(C(=O)c2ccccc2I)c2ccccc21,train,1
CN1CCCCC1c1ccc(-c2cccnc2)nc1,train,13
CN1CCCN(C(=O)c2cccc(-c3ccc(C=C4C(=O)Nc5ccc(Cl)cc54)o3)c2)CC1,train,14
CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,train,2
CN1CCCN=C1C=Cc1cccs1,train,4
CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1,val,1
CN1CCCn2c1cc(OCc1cc(F)c(Oc3ccc(C(F)(F)F)nc3)c(F)c1)nc2=O,train,5
CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5ccncc5)ccc4n3)cc2)CC1,train,5
CN1CCN(C(=O)C2CCN(C(=O)c3cc4occc4n3Cc3ccc(Cl)cc3)CC2)CC1,test,5
CN1CCN(C(=O)C=Cc2ccc([N+](=O)[O-])o2)CC1,train,6
CN1CCN(C(=O)CC(c2cc3ccccc3[nH]c2=O)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)CC1,train,57
CN1CCN(C(=O)CC2CSc3ccccc3NC2=O)CC1,train,5
CN1CCN(C(=O)CNC2CC2c2ccc(OCc3ccccc3)cc2)CC1,train,1
CN1CCN(C(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1,train,4
CN1CCN(C(=O)OC2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1,train,11
CN1CCN(C(=O)c2cc(=O)c3ccccc3o2)C2(CCCC2)C1,train,5
CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,test,5
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,4
CN1CCN(C(=O)c2cccnc2Sc2ccccc2)CC1,train,6
CN1CCN(C(=S)NC(=O)c2nn(C)cc2Cl)CC1,train,6
CN1CCN(C(CNC(=O)c2cccc(C(F)(F)F)c2)c2cccn2C)CC1,train,7
CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,train,8
CN1CCN(C(c2ccccc2)c2ccccc2)CC1,train,40
CN1CCN(C)C1=O,train,4
CN1CCN(C2=C(c3ccccc3)CCOc3cc(Cl)ccc32)CC1,train,4
CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,train,43
CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1,train,3
CN1CCN(C2=Nc3ccccc3Nc3ccccc32)CC1,train,6
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1,train,13
CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1,train,6
CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1,test,8
CN1CCN(C=Nc2nc3c(c(-c4ccccc4)c2C#N)CCCC3)CC1,test,5
CN1CCN(CC(=O)Nc2c(C(N)=O)nnn2Cc2ccccc2)CC1,train,5
CN1CCN(CC(C#N)Cc2cc(-c3ccccc3Cl)on2)CC1,train,5
CN1CCN(CC2c3ccccc3C=Cc3ccccc32)CC1,val,5
CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,train,9
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,train,4
CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,train,4
CN1CCN(CCCNc2ncc(Cl)c(-c3cc4c(C(=O)NC5CC5)cccc4s3)n2)CC1,train,5
CN1CCN(CCCOc2ncc(Nc3ncc(-c4ccc(C(F)(F)F)c(F)c4)nc3C(N)=O)cn2)CC1,train,1
CN1CCN(CCOc2cc(OC3CCOCC3)c3c(Nc4c(Cl)ccc5c4OCO5)ncnc3c2)CC1,train,4
CN1CCN(CCc2ccc(Cl)c(Cl)c2)CC1,test,6
CN1CCN(Cc2c(O)ccc3cc(-c4nc5ccccc5s4)c(=O)oc23)CC1,train,4
CN1CCN(Cc2c3c(c(CN4CCN(C)CC4)c4c2CCC4)CCC3)CC1,test,5
CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5ccc6[nH]ccc6c5)c4c3)cc2)CC1,train,2
CN1CCN(Cc2ccc(NC(=O)Cc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1,train,13
CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC(=O)C5CC5)ncn4)cc3)cc2C(F)(F)F)CC1,train,9
CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(N)n4)cc3)cc2C(F)(F)F)CC1,train,16
CN1CCN(Cc2ccc(NC(=O)c3[nH]ncc3Nc3ncnc4[nH]ccc34)cc2)CC1,test,9
CN1CCN(Cc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)N(C)C)n3)cc2)CC1,train,3
CN1CCN(NC(=O)c2cc(-c3ccc(Cl)s3)nc3ccccc23)CC1,train,14
CN1CCN(NS(=O)(=O)c2ccc(Br)s2)CC1,train,3
CN1CCN(S(=O)(=O)c2ccc(-c3ccc4c(Nc5ccc6[nH]nnc6c5)ccnc4c3)cc2)CC1,train,1
CN1CCN(S(=O)(=O)c2ccc(-c3ccc4c(Nc5ncc(Cl)cn5)ccnc4c3)cc2)CC1,train,1
CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N)c(C(=O)Nc4cccnc4)n3)cc2)CC1,train,11
CN1CCN(S(=O)(=O)c2cccnc2N2CCN(CCO)CC2)CC1,train,4
CN1CCN(S(=O)(=O)c2cnc(Cl)c(Br)c2)CC1,train,4
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,train,4
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,train,13
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,train,8
CN1CCN(c2cc(-c3ccc(F)cc3)nc(-c3ccncc3)n2)CC1,train,1
CN1CCN(c2cc(-c3ccccc3)nc(N)n2)CC1,train,4
CN1CCN(c2cc(-c3ccncc3)c(-c3ccc4ccccc4c3)nn2)CC1,train,3
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,train,15
CN1CCN(c2cc3c(nn2)N2CCN3c3ccccc32)CC1,train,4
CN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1,train,6
CN1CCN(c2ccc(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1,train,11
CN1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1,train,4
CN1CCN(c2ccc(-n3cc(-c4ccncc4OCC4CCNCC4)cn3)cc2)CC1,train,2
CN1CCN(c2ccc(C(=O)Nc3[nH]nc4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1,train,9
CN1CCN(c2ccc(C(=O)Nc3cc(-c4cccc(NS(=O)(=O)c5ccccc5)c4)[nH]n3)cc2)CC1,test,11
CN1CCN(c2ccc(C(=O)Nc3ccc(C4CC4N)cc3)cc2)CC1,train,5
CN1CCN(c2ccc(C=C(C#N)c3ccccc3Br)cc2)CC1,train,5
CN1CCN(c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])cc2[N+](=O)[O-])CC1,test,3
CN1CCN(c2ccc(N3CC(CO)OC3=O)cc2F)C=N1,train,5
CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCCCC3)c2)CC1,train,5
CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc34)cc2)CC1,train,9
CN1CCN(c2ccc(Nc3cc(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)cn(C)c3=O)nc2)CC1,val,5
CN1CCN(c2ccc(Nc3ncc4cc5n(c4n3)C3(CCCCC3)CNC5=O)nc2)CC1,train,3
CN1CCN(c2ccc(OC(F)(F)F)c(Nc3ncc4c(n3)-c3c(c(C(N)=O)nn3CCO)CC4)c2)CC1,train,10
CN1CCN(c2ccc3[nH]c(-c4c(N)c5c(F)cccc5[nH]c4=O)nc3c2)CC1,train,14
CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)nc5c4)nc3c2)CC1,train,7
CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(Cl)cc6)nc5c4)nc3c2)CC1,test,12
CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(I)cc6)nc5c4)nc3c2)CC1,train,7
CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(O)c(I)c6)nc5c4)nc3c2)CC1,test,7
CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(O)cc6)nc5c4)nc3c2)CC1,train,8
CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccc(S(N)(=O)=O)cc6)nc5c4)nc3c2)CC1,train,8
CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6cccc(I)c6)nc5c4)nc3c2)CC1,val,4
CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6cccc(O)c6)nc5c4)nc3c2)CC1,train,15
CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6cccc(OCCCC(=O)NCCCN=[N+]=[N-])c6)nc5c4)nc3c2)CC1,train,11
CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6cccc(OCCCC(=O)O)c6)nc5c4)nc3c2)CC1,train,10
CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6ccccc6I)nc5c4)nc3c2)CC1,train,9
CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1,train,10
CN1CCN(c2cccc3[nH]c(=O)oc23)CC1,train,5
CN1CCN(c2ccccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1,train,2
CN1CCN(c2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5N)CC4)ncnc3c2)CC1,train,6
CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1,train,8
CN1CCN(c2nc(C(=O)O)cc(-c3ccccc3)n2)CC1,test,7
CN1CCN(c2nc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1,train,9
CN1CCN(c2nc(N)c(C#N)c(-c3ccc(F)cc3)n2)CC1,train,5
CN1CCN(c2nc(Nc3ccccc3)c3cnn(-c4ccccc4)c3n2)CC1,train,7
CN1CCN(c2nc3c(F)cccc3c(=O)n2-c2ccc(Oc3ccc(F)cc3)cc2)CC1,train,5
CN1CCN(c2nc3cc(C(F)(F)F)ccc3n3cccc23)CC1,train,3
CN1CCN(c2ncc(-c3cc(Cl)cc(Cl)c3Cl)c(N)n2)CC1,train,5
CN1CCN(c2ncc(Sc3cccc(NC(=O)CN)c3)c(OCc3ccccc3)n2)CC1,train,8
CN1CCN(c2ncc3c(=O)n(CC4CCCO4)ccc3n2)CC1,train,5
CN1CCN(c2nccc3[nH]c(-c4ccc(F)c(F)c4)nc23)CC1,train,1
CN1CCN(c2nccc3[nH]c(-c4cccc(F)c4)cc23)CC1,train,1
CN1CCN2c3c(cccc31)C1CN(CCCC(=O)c3ccc(F)cc3)CCC12,val,5
CN1CCN2c3ccccc3Cc3ccccc3C2C1,train,16
CN1CCN2c3ncc(O)cc3Cc3ccccc3C2C1,train,21
CN1CCN2c3ncccc3Cc3ccccc3C2C1,test,43
CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21,train,5
CN1CCOC(c2ccccc2)c2ccccc2C1,train,6
CN1CCOc2ccc(NC(=O)C3CC(=O)N(c4ccc(F)cc4)C3)cc2C1=O,train,15
CN1CCc2[nH]c3ccccc3c2C1,train,1
CN1CCc2c(CNC(=O)c3ccco3)c3c(c(O)c2C1=O)OCO3,train,46
CN1CCc2c([nH]c3ccccc23)C1,train,2
CN1CCc2c(c3ccccc3n2Cc2ccc(C(O)=NO)cc2)C1,train,12
CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1,test,7
CN1CCc2c(sc3c2C(=O)NC(c2cc4c(cc2Cl)OCO4)N3)C1,train,4
CN1CCc2cc(Br)c(O)cc2C(c2ccccc2)C1,train,7
CN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1,train,7
CN1CCc2cc3c(c4c2C1C(O)c1cc(O)ccc1-4)OCO3,train,1
CN1CCc2cc3c(c4c2C1C(O)c1ccccc1-4)OCO3,val,2
CN1CCc2cc3c(c4c2C1CC41C=CC(=O)C=C1)OCO3,test,3
CN1CCc2cc3c(c4c2C1Cc1ccccc1-4)OCO3,train,16
CN1CCc2cc3c(c4c2C1N=Cc1ccccc1-4)OCO3,test,1
CN1CCc2cc3c(c4c2c1cc1ccccc14)OCO3,val,1
CN1CCc2cc3c(cc2C(=O)Cc2cc4c(cc2C1)OCO4)OCO3,train,5
CN1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3,train,38
CN1CCc2cc3c(cc2C1)OCO3,test,1
CN1CCc2cc3c(cc2C12Cc1ccc4c(c1C2=O)OCO4)OCO3,train,1
CN1CCc2cc3c(cc2C1=O)OCO3,train,2
CN1CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,train,59
CN1CCc2cc3c(cc2C1O)OCO3,test,2
CN1CCc2cc3c4cc2C1Cc1ccc(O)c(c1)Oc1ccc(cc1)CC1c2c(cc(O)c(c2O4)O3)CCN1C,train,1
CN1CCc2ccc(O)c3c2C1Cc1cc2c(cc1O3)OCO2,train,1
CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3,train,29
CN1CCc2ccccc2C1CNC(=O)c1ccc(Cl)c(Cl)c1,test,5
CN1CCc2nc(C(=O)NC3CC(C(=O)N(C)C)CCC3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1,train,17
CN1CCc2nc(SCc3ccccc3)c(C#N)c(-c3cccs3)c2C1,val,5
CN1CCc2nc3sc(C(=O)Nc4nncs4)c(N)c3cc2C1,train,10
CN1CN(C)C(=O)c2c(ncn2C)N(C)C1,train,1
CN1CN(C)c2ncn(C)c2C1=O,val,1
CN1COCN(Cc2cnc(Cl)s2)C1=N,train,9
CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-],train,48
CN1CSC(=S)N(C)C1,train,2
CN1Cc2c(N)cccc2C(c2ccccc2)C1,train,12
CN1Cc2c(ccc3c2OCO3)-c2ccc3cc4c(cc3c21)OCO4,test,1
CN1Cc2c(ccc3c2OCO3)C2(C)C(O)Cc3cc4c(cc3C12)OCO4,train,21
CN1Cc2c(ccc3c2OCO3)C2C(O)Cc3cc4c(cc3C21)OCO4,test,71
CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1,val,4
CN1Cc2cc3c(cc2CCC(=O)c2cc4c(cc2C1)OCO4)OCO3,train,14
CN1N=C(N)c2cn(C3OC(CO)C(O)C3O)c3ncnc1c23,val,12
CN1N=C2CCN(C(=O)C(COCc3ccccc3)NC(=O)C(C)(C)N)CC2(Cc2ccccc2)C1=O,val,7
CN1c2c([nH]c(N)nc2=O)NCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,train,1
CN1c2c(ccc3cc4c(cc23)OCO4)-c2ccc3c(c2C1CC(=O)CC1c2c(ccc4c2OCO4)-c2ccc4cc5c(cc4c2N1C)OCO5)OCO3,train,44
CN1c2cc(C(=O)c3ccccc3)cc(C(=O)O)c2Nc2cccc(C(N)=O)c21,train,3
CN1c2cc(O)c(N=NC(N)=O)cc2CC1S(=O)(=O)O,train,30
CN1c2ccc(F)cc2N(CCNC(=O)c2ccc(Cn3ccnc3)cc2)S1(=O)=O,train,12
CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21,train,91
CN1c2ccccc2C(=O)Nc2cnc(Nc3ccc(N4CCC(O)CC4)cc3)nc21,train,5
CN=C(C[N+](=O)[O-])NCCS(=O)Cc1ccc(CN(C)C)o1,train,31
CN=C(C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1,test,102
CN=C(C[N+](=O)[O-])NCCSCc1ccc(CNC)o1,train,41
CN=C(C[N+](=O)[O-])NCCSCc1ccc(C[N+](C)(C)[O-])o1,train,45
CN=C(C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,train,45
CN=C(N)N,train,21
CN=C(N)NCCCC(N)C(=O)O,test,11
CN=C(NC#N)NCCSCc1[nH]cnc1C,train,60
CN=C(NC#N)NCCSCc1csc(=NC(=N)N)[nH]1,train,19
CN=C(NC)NCCCC(N)C(=O)O,train,22
CN=C(NCC1CCOC1)N[N+](=O)O,train,5
CN=C(NCC1CCOC1)N[N+](=O)[O-],train,23
CN=C(NCc1cnc(Cl)s1)N[N+](=O)[O-],train,80
CN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1,train,15
CN=C1CC(O)(CO)CC(NC(C(=O)O)C(C)O)=C1OC,train,1
CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,train,21
CN=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1,train,1
CN=CCN(CCO)CCN(CCN(CCN(C)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CN=CNc1ccc(C)cc1C,val,6
CN=Cc1ccccc1,train,1
CNC(=O)C(=NOC)c1ccccc1COc1cc(C)ccc1C,train,38
CNC(=O)C(=NOC)c1ccccc1Oc1ccccc1,val,9
CNC(=O)C(C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O,val,11
CNC(=O)C(C)SCCSP(=O)(OC)OC,train,12
CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(O)=NO)CC(C)C,train,10
CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C,train,10
CNC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)C(CSc1cccs1)C(O)=NO,train,5
CNC(=O)C(N)Cc1c[nH]c2ccccc12,train,37
CNC(=O)C(NC(=O)C(CC(C)C)C(O)C(O)=NO)C(C)(C)C,train,9
CNC(=O)C(NC(=O)C(CCCc1ccccc1)C(C)N(O)C=O)C(C)(C)C,train,16
CNC(=O)C(OC)c1ccccc1COc1cc(C)ccc1C,val,9
CNC(=O)C(c1ccccc1)N1CCc2cc(OC)c(OC)cc2C1CCc1ccc(C(F)(F)F)cc1,train,18
CNC(=O)C(c1ccccc1)c1ccccc1,test,5
CNC(=O)C1Cc2c([nH]c3cc(Cl)ccc23)C2(CCN(CCc3ccccc3)CC2)N1,train,3
CNC(=O)C1Cc2cc(OC)c(OC)cc2CN1C(=O)CCn1c(C)ccc1C,train,28
CNC(=O)C1Cc2ccccc2N1C(=O)Cc1ccc(F)cc1,train,3
CNC(=O)C1OC(n2cnc3c(NCc4ccc(N)cc4)ncnc32)C(O)C1O,train,12
CNC(=O)C1OC(n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)C(O)C1O,train,15
CNC(=O)C1OC(n2cnc3c(NCc4cccc(I)c4)ncnc32)C(O)C1O,train,15
CNC(=O)C=C(C)OP(=O)(OC)OC,train,6
CNC(=O)CC(C)=O,val,6
CNC(=O)CC(c1ccccc1)c1ccccn1,test,6
CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)nn1-c1ccc(N2CCNCC2)cc1,train,21
CNC(=O)CN(C)c1ncncc1-c1nc(-c2ccccc2F)no1,train,5
CNC(=O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1,val,14
CNC(=O)CNc1cnc2ccc(-c3ccc(OC)c(OC)c3)cc2n1,train,13
CNC(=O)CNc1nc(-c2ccccn2)nc2scc(-c3ccccc3)c12,train,1
CNC(=O)COC(=O)N1CCC(CCc2ccc(Cl)cc2)CC1,train,1
CNC(=O)COc1cc2cc(Nc3nc(N4CC(C)CC(C)C4)ncc3Cl)ccc2n(C)c1=O,val,5
CNC(=O)COc1cc2cc(Nc3nc(N4CCC(C(=O)N(C)C)CC4)ncc3Cl)cc(OC)c2n(C)c1=O,train,11
CNC(=O)CS(=O)(=O)C1CCN(C(=O)CC2CCCC2)CC1,train,15
CNC(=O)CS(=O)(=O)c1cn(CC(=O)N(C(C)C)C(C)C)c2ccccc12,val,15
CNC(=O)CSP(=O)(OC)OC,train,37
CNC(=O)CSP(=S)(OC)OC,train,41
CNC(=O)CSc1nnc(SCC(=O)NC)n1-c1ccccc1,train,14
CNC(=O)Cn1c(CO)cnc1SCc1ccccc1C,train,16
CNC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,train,7
CNC(=O)N(C)c1nc2ccccc2s1,train,24
CNC(=O)N(C)c1ncn(C)c1CN(C)Cc1c(N(C)C(=O)NC)ncn1C,val,1
CNC(=O)N(C)c1nnc(C(C)(C)C)s1,train,16
CNC(=O)N(C)c1nnc(C(F)(F)F)s1,train,15
CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1,train,8
CNC(=O)N1N=C(c2ccc(Br)cc2)c2cc(OC)c(OC)cc2CC1C,train,5
CNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2CC1C)OCO3,train,5
CNC(=O)N1N=C(c2ccc(N3CCN(C)CC3)cc2)c2cc(OC)c(OC)cc2CC1C,val,8
CNC(=O)NC(=O)CSc1c2c(nc3ncnn13)CCCC2,val,9
CNC(=O)NC(=O)CSc1ncnc2scc(-c3cccc(OC)c3)c12,train,4
CNC(=O)NC(=O)CSc1nnc(-c2nn(-c3ccccc3)c3c2CCc2ccccc2-3)n1C,train,5
CNC(=O)NC(=O)Cn1c2c(c(=O)n3nc(-c4cccc(C)c4)cc13)CCC2,train,10
CNC(=O)Nc1cc(Oc2cncc(C)c2)c(-c2ccc(OCC(C)(C)O)nc2)cn1,train,14
CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1,train,10
CNC(=O)Nc1ccc(C(C)C)cc1,train,8
CNC(=O)Nc1ccc(C)c(Cl)c1,train,1
CNC(=O)Nc1ccc(Cl)c(Cl)c1,train,38
CNC(=O)Nc1ccc2c(c1)CCC21OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)C(C)C(F)(F)F)C1=O,train,12
CNC(=O)OC1COc2ccc(N3CCN(C4COC4)CC3)cc2C1NC(=O)c1ccc(F)cc1,train,32
CNC(=O)ON=C(C)C(C)S(C)(=O)=O,test,12
CNC(=O)ON=C(C)C(C)S(C)=O,train,6
CNC(=O)ON=C(C)C(C)SC,test,16
CNC(=O)ON=C(C)SC,train,15
CNC(=O)ON=C(CSC)C(C)(C)C,test,5
CNC(=O)ON=C(SC)C(=O)N(C)C,val,2
CNC(=O)ON=CC(C)(C)S(C)(=O)=O,train,17
CNC(=O)ON=CC(C)(C)S(C)=O,train,3
CNC(=O)ON=CC(C)(C)SC,train,22
CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C,val,6
CNC(=O)Oc1cc(C)c(C)c(C)c1,train,8
CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1,train,4
CNC(=O)Oc1cc(C)c(S(C)(=O)=O)c(C)c1,test,5
CNC(=O)Oc1cc(C)c(S(C)=O)c(C)c1,train,11
CNC(=O)Oc1cc(C)c(SC)c(C)c1,train,33
CNC(=O)Oc1cc(C)cc(C(C)C)c1,val,13
CNC(=O)Oc1cc(C)cc(C)c1C,train,1
CNC(=O)Oc1ccc(N(C)C)c(C)c1,train,20
CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C(C)=O)C1N2,train,1
CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C(C)=O)C1N2C,train,1
CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,train,183
CNC(=O)Oc1ccc2c(c1)C1(C)CCNC1N2C,val,1
CNC(=O)Oc1cccc(C(C)C)c1,train,6
CNC(=O)Oc1cccc(N=CN(C)C)c1,train,10
CNC(=O)Oc1cccc2c1OC(C)(C)C2,train,34
CNC(=O)Oc1cccc2c1OC(C)(C)C2O,train,14
CNC(=O)Oc1cccc2c1OC(C)(C)O2,train,26
CNC(=O)Oc1cccc2ccccc12,train,38
CNC(=O)Oc1ccccc1C(C)C,train,15
CNC(=O)Oc1ccccc1C1OCCO1,train,14
CNC(=O)Oc1ccccc1OC(C)C,train,24
CNC(=O)Oc1ccccc1OC(CCl)OC,train,8
CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCO)S(C)(=O)=O)c(C3CC3)cc12,test,11
CNC(=O)c1c(C)oc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12,train,4
CNC(=O)c1c(F)cccc1Nc1nc(Nc2cc3c(cc2OC)CCN3C(=O)CN(C)C)nc2[nH]ccc12,train,2
CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,train,21
CNC(=O)c1c(N(C)CN(C)c2ncn(C)c2C(=O)NC)ncn1C,train,1
CNC(=O)c1c(N(C)Cc2c(N(C)C(=O)NC)ncn2C)ncn1C,train,1
CNC(=O)c1c(NC)ncn1C,train,1
CNC(=O)c1cc(=O)n(CC(=O)Nc2ccc(Br)cc2)c2ccccc12,train,7
CNC(=O)c1cc(=O)n(CC(=O)Nc2ccc(C)c(F)c2)c2ccccc12,train,8
CNC(=O)c1cc(=O)n(CC(=O)Nc2ccc(C)cc2Cl)c2ccccc12,train,8
CNC(=O)c1cc(=O)n(CC(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc12,train,7
CNC(=O)c1cc(=O)n(CC(=O)Nc2cccc(F)c2)c2ccccc12,train,8
CNC(=O)c1cc(=O)n(CC(=O)Nc2ccccc2Cl)c2ccccc12,train,7
CNC(=O)c1cc(=O)n(CC(=O)Nc2ccccc2F)c2ccccc12,train,7
CNC(=O)c1cc(C#N)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl,train,9
CNC(=O)c1cc(C(=O)NC)cc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(C)c2)c1,test,7
CNC(=O)c1cc(C(=O)NC2CC2)cn(Cc2ccccc2)c1=O,val,16
CNC(=O)c1cc(C(=O)c2ccc3[nH]c(Nc4ccc(Cl)cc4)nc3c2)ccn1,train,12
CNC(=O)c1cc(COc2nnc(Nc3ccc(Cl)cc3)c3ccoc23)ccn1,train,19
CNC(=O)c1cc(Cl)cc(C)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl,train,18
CNC(=O)c1cc(F)c(-c2nc3cc(C)ccn3c2CC2CCCN(C(=O)OC)C2)c(F)c1,train,3
CNC(=O)c1cc(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2F)ccn1,test,10
CNC(=O)c1cc(OC2CCN(c3ncnc4[nH]ccc34)C2)ccn1,train,5
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc4ncccc4c3)c(F)c2)ccn1,train,10
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(C(F)(F)F)C(F)(F)F)ccc3F)cc2)ccn1,train,14
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)cc[n+]1[O-],train,14
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)ccn1,train,29
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,val,19
CNC(=O)c1cc(Oc2ccc3nc(NC4CCCCC4O)sc3c2)ccn1,train,9
CNC(=O)c1cc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cs1,train,1
CNC(=O)c1cc2c(Oc3ccc(Br)cc3)cncc2s1,test,7
CNC(=O)c1cc2c(Oc3ccc(NC(=S)NC(=O)Cc4ccccc4)cc3F)ccnc2cc1OC,train,4
CNC(=O)c1cc2c(cn1)[nH]c1ccccc12,train,5
CNC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1,train,5
CNC(=O)c1ccc(-c2cnc3cnc(-c4ccccc4)cn23)cc1,train,4
CNC(=O)c1ccc(-c2cnc3cnc(C(=O)N(C)c4ccc(Cl)cc4)cn23)cc1,train,9
CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,val,9
CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1,train,8
CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F,train,9
CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F,test,5
CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1,train,22
CNC(=O)c1ccc(OC)c(OC)c1,train,4
CNC(=O)c1ccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)nc1,train,4
CNC(=O)c1ccc2c(C(=Nc3cccc(CN(C)C)c3)c3ccccc3)c(O)[nH]c2c1,train,32
CNC(=O)c1ccc2c(c1)ncn2-c1ccc(CC(=O)OC(C)(C)C)cc1,train,5
CNC(=O)c1ccc2cc(C3(O)CCn4cncc43)ccc2c1,val,5
CNC(=O)c1cccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)c1,train,7
CNC(=O)c1cccc(NC(=O)N2CCC(Oc3ccccc3Cl)CC2)c1,train,11
CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(F)cc4C)C3)n2)c1,train,14
CNC(=O)c1cccc2cc(Oc3ccnc4cc(OCC5(N)CC5)c(OC)cc34)ccc12,train,4
CNC(=O)c1ccccc1Nc1cc(Nc2ccc(N3CCOCC3)cc2OC)ncc1C(F)(F)F,val,31
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCNCC3)cc2)ncc1Cl,train,19
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl,train,10
CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2OC)CCCC(N2CCN(CCO)CC2)C3)ncc1Cl,train,8
CNC(=O)c1ccccc1SSc1ccccc1C(=O)NC,train,7
CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)[nH]nc2c1,train,10
CNC(=O)c1cccnc1,test,24
CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1,train,14
CNC(=O)c1cn(Cc2cc(F)cc(F)c2)c2cc(C(C)(C)C)ccc2c1=O,train,6
CNC(=O)c1cnn(-c2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)c1,train,17
CNC(=O)c1nn(C)c2c1C(C)(C)Cc1cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc1-2,test,6
CNC(=O)c1nn(C)c2ccc(Nc3nccc(-n4cc(CN(C)C)c(C)n4)n3)cc12,train,6
CNC(=S)N(C)C,train,1
CNC(=S)NC,train,3
CNC(=S)NCCSCc1[nH]cnc1C,train,5
CNC(=S)NCc1cc(OC)c(OC)c(OC)c1,train,6
CNC(=S)NN,train,6
CNC(=S)NN=Cc1cc(Br)c(OCc2ccncc2)c(OC)c1,train,9
CNC(=S)NNC(=O)c1ccc(OC)c(OC)c1,train,5
CNC(C(=O)N(C)C(Cc1ccccc1)C(=O)NCCc1ccccc1)C(C)C,train,1
CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1,train,27
CNC(C(=O)NC(C(=O)N(C)C(C=C(C)C(=O)O)C(C)C)C(C)(C)C)C(C)(C)c1cn(C)c2ccccc12,train,1
CNC(C(=O)O)C(C)C,train,3
CNC(C(=O)O)C(C)O,train,4
CNC(C)(C)Cc1ccccc1,train,1
CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)OC)C(c1ccccc1)c1ccccc1)C1CCCCC1,test,12
CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1sc(-c2ncco2)nc1-c1ccccc1)C1CCCCC1,test,5
CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)Nc1snnc1-c1ccccc1)C1CCCCC1,train,12
CNC(C)C(=O)NC(C(=O)N1CCCC1c1nc(C(=O)c2ccc(F)cc2)cs1)C1CCCCC1,train,6
CNC(C)C(=O)NC1CN(C(=O)CC(C)C)CCC2CCC(C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O,train,9
CNC(C)C(=O)O,train,3
CNC(C)C(=O)c1ccc(C)cc1,train,9
CNC(C)C(=O)c1ccc2c(c1)OCO2,train,1
CNC(C)C(=O)c1cccc(C)c1,val,1
CNC(C)C(O)c1ccccc1,train,18
CNC(C)C1C(O)CC2(C)C3CCC4C(C)(C)C(NC)CCC45CC35CCC12C,train,102
CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1,train,4
CNC(C)Cc1ccc2c(c1)OCO2,train,26
CNC(C)Cc1cccc(F)c1,train,1
CNC(C)Cc1ccccc1,train,13
CNC(C)Cc1ccccc1F,train,1
CNC(C)Cc1ccccc1Sc1ccc(OC)c(OC)c1,train,5
CNC(CC(=O)O)C(=O)O,train,46
CNC(CC(C)C)C(=O)N(C)C(Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12,train,1
CNC(CC(C)C)C(=O)N(C)C(Cc1ccccc1)C(=O)NCCc1ccccc1,val,1
CNC(CC(C)C)C(=O)O,train,2
CNC(CCC(=O)O)C(=O)O,train,38
CNC(CNC(=O)N1CCCC(C(OCCNC(=O)OC)c2cccc(Cl)c2)C1)CC1CCCOC1,train,26
CNC(CO)C(=O)O,train,3
CNC(Cc1c[nH]c2ccccc12)C(=O)O,val,21
CNC(Cc1c[nH]cn1)C(=O)O,test,2
CNC(Cc1ccc(O)cc1)C(=O)O,train,3
CNC(Cc1ccccc1)C(=O)O,train,3
CNC1(C)C2CCC(C2)C1(C)C,train,6
CNC1(c2ccc(OC)cc2)Oc2ccccc2C(C#Cc2ccccc2)=C1C,test,4
CNC1(c2ccccc2Cl)CCCCC1=O,train,17
CNC1C(O)C(NC)C2OC3(O)C(=O)CC(C)OC3OC2C1O,val,16
CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(C(C)O)C(O)C(O)C3N)C2O)OCC1(C)O,val,1
CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O)OC(CO)C(O)C1O,train,7
CNC1C(OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)CO)OC(CO)C(O)C1O,train,5
CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N)CC(N)C(O)C3O)OC2C1O,val,16
CNC1C2CN3CCC(O2)C13,val,5
CNC1CC(N)C(O)C(OC2OC(CO)C(O)C3OC4(OC(C(N)CO)C(O)C(O)C4O)OC23)C1O,train,10
CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21,train,3
CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,train,11
CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O,train,1
CNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1,train,7
CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21,test,9
CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,train,32
CNC1CCN(c2cc(NCC3CC3)nc(N)n2)C1,train,5
CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,train,3
CNC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)CC1OC,train,7
CNC1Cc2c[nH]c3cccc(c23)C1C=C(C)CO,train,3
CNC1Cc2cccc3[nH]c(=O)n(c23)C1,train,5
CNCC(=O)O,train,34
CNCC(=O)OCc1cccnc1N(C)C(=O)OC(C)[n+]1cnn(CC(O)(c2cc(F)ccc2F)C(C)c2nc(-c3ccc(C#N)cc3)cs2)c1,val,5
CNCC(C)CN1c2ccccc2Sc2ccccc21,train,1
CNCC(CC(=O)O)CC(C)C,train,25
CNCC(N)C(=O)O,train,2
CNCC(O)C(O)C(O)C(O)CO,train,16
CNCC(O)COc1ccc(Cl)c(-c2nc(-c3c(C)noc3C)c(C)c(N3CC4(CCN(C(=O)OC)CC4)C3)n2)c1,train,3
CNCC(O)c1ccc(O)c(O)c1,train,42
CNCC(O)c1ccc(O)cc1,train,31
CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,train,1
CNCC(O)c1cccc(O)c1,train,16
CNCC(O)c1cccc(OS(=O)(=O)O)c1,train,15
CNCC(c1ccc(O)cc1)C1(O)CCCCC1,train,32
CNCC(c1ccc(OC)cc1)C1(O)CCCCC1,val,27
CNCC1CCCCC1(O)c1cccc(OC)c1,train,16
CNCC1OCCc2ccsc21,train,5
CNCCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)cc1S(=O)(=O)C(F)(F)F,train,4
CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,train,37
CNCCC(Oc1cccc2ccccc12)c1cccs1,test,31
CNCCC(Oc1ccccc1C)c1ccccc1,train,25
CNCCC(Oc1ccccc1OC)c1ccccc1,val,1
CNCCC(c1ccccc1)c1ccccn1,test,12
CNCCC=C1c2ccccc2C(C)(C)c2ccccc21,train,6
CNCCC=C1c2ccccc2CCc2ccccc21,train,20
CNCCC=C1c2ccccc2COc2ccccc21,train,1
CNCCC=Cc1cccnc1,train,5
CNCCCC(=O)c1ccc(=O)[nH]c1,train,3
CNCCCC(C#N)(c1ccc(OC)c(OC)c1)C(C)C,train,17
CNCCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,train,1
CNCCCC12CCC(c3ccccc31)c1ccccc12,train,32
CNCCCC1c2ccccc2C=Cc2ccccc21,train,5
CNCCCCC(N)C(=O)O,train,12
CNCCCCOc1ccccc1Cc1ccccc1,val,2
CNCCCCc1cnc(C)c2[nH]c3ccccc3c12,val,60
CNCCCN1c2ccccc2CCc2ccccc21,train,61
CNCCCOc1cc(F)c(-c2c(Cl)nc3ncnn3c2NC(C)C(F)(F)F)c(F)c1,train,24
CNCCN(C)Cc1c[nH]nc1-c1ccc(OC2CC(OCCC3CCOCC3)C2)cc1,train,5
CNCCN(CCN(CCN(CCN(CCN(CCN(CCO)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O)C(C)=O,train,1
CNCCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
CNCCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1,train,2
CNCCN(CCN(CCO)C(C)=O)C(=O)c1ccccc1,train,1
CNCCN(Cc1ccc(OC)cc1)c1ccccn1,train,3
CNCCN1CCC(OCc2ccccc2)CC1,test,5
CNCCO,train,3
CNCCOC(c1ccccc1)c1ccccc1,test,15
CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O,train,4
CNCCOc1ccccc1C1(Nc2nccn(-c3cc(C(=O)NC4CC4)cc(F)c3C)c2=O)CC1,train,7
CNCCc1c(C2C3C(C=C(C)CC3(C)C)C34Nc5ccccc5C23CCN4C)[nH]c2ccccc12,train,1
CNCCc1c[nH]c2ccc(O)cc12,train,1
CNCCc1c[nH]c2ccccc12,train,22
CNCCc1c[nH]cn1,test,3
CNCCc1cc(OC)c(OC)c2c1ccc1cc3c(cc12)OCO3,train,1
CNCCc1cc(OC)c(OC)c2c1ccc1ccccc12,test,1
CNCCc1ccc(O)cc1,train,3
CNCCc1ccc(OC)c(Cc2cc(CCNC)cc(Cc3cc(CCNC)ccc3OC)c2OC)c1,train,5
CNCCc1ccc(OC)c(OC)c1,train,1
CNCCc1ccc(OS(=O)(=O)O)cc1,test,2
CNCCc1ccccc1,test,1
CNCCc1ccccn1,train,11
CNCCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4,train,5
CNCc1[nH]n(-c2ccccc2)c(=O)c1C(C)C,train,1
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1,train,8
CNCc1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1,train,4
CNCc1cc(Oc2ccc3c(ccn3C(=O)Nc3cc(C(F)(F)F)n(C)n3)c2)ncn1,train,9
CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,val,17
CNCc1ccc(C)c(NC(=O)c2ccc(Nc3nc(-c4ccccc4)c4ccccc4n3)cc2)c1,train,9
CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1,train,14
CNCc1ccccc1,train,6
CNCc1ccccc1-c1csc(C(C)Nc2nc(C)nc3cc(OC)c(OC)cc23)c1,test,12
CNCc1ccccc1Sc1cccc2ccccc12,train,10
CNNCc1ccc(C(=O)NC(C)C)cc1,train,19
CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl,test,6
CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,val,18
CNS(=O)(=O)CC1CCC(N(C)c2ncnc3[nH]ccc23)CC1,train,18
CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1,train,6
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,val,13
CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F,train,10
CNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c(Cl)cc1F,val,9
CNS(=O)(=O)c1ccc(C)cc1,train,2
CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Br,train,15
CNS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl,train,10
CNS(=O)(=O)c1cccnc1Nc1cccc(C(C)C)c1,train,13
CNc1c(C)n(C)n(-c2ccccc2)c1=O,train,12
CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1,train,4
CNc1cc(C)nc(C2CN(C(=O)c3[nH]nc4ccccc34)CCO2)c1,train,3
CNc1cc(Nc2cccn(-c3ccccn3)c2=O)nn2c(C(=O)NC3CC3F)cnc12,test,5
CNc1cc2c(Nc3cccc(Br)c3)ncnc2cn1,train,11
CNc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(O)=NO)cn4)cc3n2)cn1,train,11
CNc1ccc(Cl)cc1,train,6
CNc1ccc(NCCO)c2c1C(=O)c1ccccc1C2=O,test,2
CNc1ccc([N+](=O)[O-])c(Nc2ccc3[nH]ncc3c2)n1,val,10
CNc1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1,train,4
CNc1ccc2oc(CC3OC4(CCC3C)OC(C(C)C(=O)c3ccc[nH]3)C(C)CC4C)nc2c1C(=O)O,val,14
CNc1cccc(NC(=O)NC2N=C(c3ccccn3)c3ccccc3N(CC(=O)C(C)(C)C)C2=O)c1,train,7
CNc1ccccc1,train,8
CNc1ccccc1C(=O)N1CCc2c([nH]c3ccccc23)C1=O,train,15
CNc1ccccc1C(=O)Nc1c(O)cccc1C(=O)Nc1ccccc1C(=O)OC1C(C)=CC23C(=O)C(=CC(COC(C)=O)C(O)C12O)C1C(CC3C)C1(C)C,test,2
CNc1ccccc1C(=O)O,val,25
CNc1ccccc1C(=O)OC1OC(C)C(O)C(O)C1O,val,27
CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl,train,7
CNc1nc(-c2cc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cn2)cs1,train,4
CNc1nc(-c2ccc3c(N)[nH]nc3c2)cc(N2CC(C(=O)NC3CCCCC3)CCC2C)n1,train,8
CNc1nc(-c2cccc(-c3csc(NC)n3)n2)cs1,train,4
CNc1nc(-c2cccc(NC(=O)c3ccc(C(=O)OC)cc3)c2)c2cc(OC)c(OC)cc2n1,train,12
CNc1nc(-c2ccccc2)c(-c2ncc(C)c(OC)c2C)s1,train,4
CNc1nc(=O)c2c(ncn2C2OC(COC(=O)Cc3ccccc3)C(O)C(OP(=O)(O)O)C2O)[nH]1,train,2
CNc1nc(=O)c2c(ncn2C2OC(COC(=O)c3ccccc3)C(O)C(OP(=O)(O)O)C2O)[nH]1,train,2
CNc1nc(=O)c2c(ncn2C2OC(COC(=O)c3cccnc3)C(O)C(OP(=O)(O)O)C2O)[nH]1,train,1
CNc1nc(=O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1,train,26
CNc1nc(=O)c2ncn(C3OC(COC(=O)Cc4ccccc4)C(O)C(OP(=O)(O)O)C3O)c2[nH]1,train,2
CNc1nc(=O)c2ncn(C3OC(COC(=O)c4ccc(O)cc4)C(O)C(OP(=O)(O)O)C3O)c2[nH]1,test,1
CNc1nc(=O)c2ncn(C3OC(COC(=O)c4ccccc4)C(O)C(OP(=O)(O)O)C3O)c2[nH]1,train,2
CNc1nc(=O)c2ncn(C3OC(COC(=O)c4ccccc4N)C(O)C(OP(=O)(O)O)C3O)c2[nH]1,train,2
CNc1nc(=O)c2ncn(C3OC(COC(=O)c4cccnc4)C(O)C(OP(=O)(O)O)C3O)c2[nH]1,test,2
CNc1nc(C(N)=O)c(NC(=O)c2ccc(OC)c(OC)c2)s1,train,4
CNc1nc(C(N)=O)c(NC(=O)c2ccc3c(c2)OCO3)s1,test,5
CNc1nc(C)c(-c2nc(Nc3cccc(S(N)(=O)=O)c3)ncc2F)s1,train,10
CNc1nc(C)c(-c2nc3ccccc3c(=O)n2-c2ccc(C(C)=O)cc2)s1,train,9
CNc1nc(C)c(C)c(OC(=O)N(C)C)n1,train,4
CNc1nc(C)nc(NC2CCCC(C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1,test,25
CNc1nc(N(C)C)nc(N(C)C)n1,val,1
CNc1nc(NC(C)C)nc(SC)n1,train,16
CNc1nc(NC)nc(N(C)C)n1,train,1
CNc1nc(NC2CCN(Cc3ccc4c(cc(C#N)n4CC45CC(NC=O)(C4)C5)c3C)CC2)c2cc(CC(F)(F)F)sc2n1,train,4
CNc1nc(NCc2ccc(NS(C)(=O)=O)cc2Cl)cc(-c2ccccn2)n1,train,11
CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)nc2[nH]cc(Cl)c12,train,4
CNc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2OC)ncc1Cl,test,5
CNc1nc(Nc2cn(C(C)(C)C#N)nc2C)ncc1C(F)(F)F,train,7
CNc1nc(Nc2cnn(C3CCN(C4COC4)CC3F)c2Cl)ncc1C(F)(F)F,train,5
CNc1nc(SCC(N)=O)nc2nc3c(c(-c4cccs4)c12)CCCC3,train,4
CNc1ncc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C,test,3
CNc1ncc(CN2CCCC(c3nc(-c4cccs4)cc(=O)[nH]3)C2)cn1,train,3
CNc1ncc2cc(-c3cc(NC(=O)NCCC(C)(C)C)c(F)cc3C)c(C)nc2n1,train,10
CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CC3OCC(N)CO3)c2n1,train,9
CNc1nccc(CN(C2CCC(N)CC2)S(=O)(=O)c2ccc(S(=O)(=O)N(Cc3ccc(Cl)cc3)C3CCCC3)cc2)n1,train,9
CNc1ncnc(N)c1N(C=O)CC=C(C)CCC1(C)C(C)CCC2(C)C(C)=CCCC21,train,1
CNc1ncnc2[nH]cnc12,train,4
CNc1ncnc2c1ncn2C1CC(O)C(CO)O1,train,3
CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,train,17
CNc1ncnc2c1ncn2C1OC(COC(=O)c2ccccc2)C(O)C(OP(=O)(O)O)C1OC(=O)c1ccccc1,train,1
CNc1ncnc2c1ncn2Cc1ccccc1F,train,4
CNc1nn2c(C)c(N(C)C)c(C)nc2c1S(=O)(=O)c1ccccc1,test,5
CNc1nnc(SCc2ccccc2)s1,train,2
CNc1nnc(Sc2cnn(-c3ccccc3)c(=O)c2Cl)s1,train,1
CNc1oc(-c2ccccc2)c(O)c1-c1cccc(C(F)(F)F)c1,train,47
CNc1snc(C)c1C(=O)NCCOc1ccc(OC)cc1,train,1
COC(=CC(=O)N1C(=O)C=C(OC)C1C(C)C)CC(C)C(Cl)(Cl)Cl,train,1
COC(=O)C(=C1OC(=O)C(c2ccc(OC)cc2)C1=O)c1ccccc1,val,2
COC(=O)C(=C1OC(=O)C(c2ccccc2)=C1OC)c1ccccc1OC,train,2
COC(=O)C(=C1OC(=O)C(c2ccccc2)C1=O)c1ccccc1,train,31
COC(=O)C(=C1OC(=O)C(c2ccccc2)C1=O)c1ccccc1OC,train,6
COC(=O)C(=C1OC(=O)C(c2ccccc2OC)C1=O)c1ccccc1,train,1
COC(=O)C(=CC1=C(C(=O)O)C23CCCC(C)(C)C2C(OC3=O)C1=O)C(C)C,train,22
COC(=O)C(=Cc1ccc(OC)cc1)C(=O)OC,train,8
COC(=O)C(=NO)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1,val,15
COC(=O)C(C#N)=Cc1cc(OC)cc(OC)c1,test,2
COC(=O)C(C#N)=Cc1ccc(-c2ccc(S(N)(=O)=O)cc2)o1,train,5
COC(=O)C(C#N)=Cc1ccc(OC(C)=O)c(OC)c1,train,1
COC(=O)C(C)(C)O,train,1
COC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1,train,9
COC(=O)C(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,train,1
COC(=O)C(C)=CCCC(C)C1CCC(C)c2c(O)cc(C(=O)O)cc21,train,2
COC(=O)C(C)=CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,test,1
COC(=O)C(C)=COP(=S)(OC)OC,train,8
COC(=O)C(C)C(c1ccc(I)c(O)c1)C1CC1,train,2
COC(=O)C(C)C1CCC2(C)C(=O)C=CC(C)(O)C2C1O,train,4
COC(=O)C(C)CCCC(C)C1CCC(C)c2c(O)cc(C(=O)O)cc21,train,1
COC(=O)C(C)CCCC(C)C1c2cc(C(=O)O)c(O)c(O)c2C(C)CC1O,test,1
COC(=O)C(C)CCCC(C)C1c2cc(C(=O)O)cc(O)c2C(C)CC1O,train,1
COC(=O)C(C)CN(CCNC(C)=O)C(=O)c1ccc(C(F)(F)F)cc1,test,9
COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C,train,42
COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C,train,8
COC(=O)C(C)NC(=O)C(CCSC)NC(=O)OCc1ccccc1,train,5
COC(=O)C(C)NC(=O)C(CCSC)Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2,train,51
COC(=O)C(C)NC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,train,15
COC(=O)C(C)Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1,train,12
COC(=O)C(C)Oc1ccc2c(C)cc(=O)oc2c1,train,24
COC(=O)C(C)Sc1ccc2nnc(-c3ccc(Cl)cc3)n2n1,train,5
COC(=O)C(C)n1c(CN2CCOCC2)nc2c1c(=O)[nH]c(=O)n2C,train,5
COC(=O)C(CC(=O)O)OC(=O)C=Cc1cc(OC)c(O)c(OC)c1,train,3
COC(=O)C(CC(=O)c1ccccc1)=Nc1ccc(I)cc1,train,6
COC(=O)C(CC(C)C)=NC(=O)C(c1ccccc1)c1oc(O)c(-c2ccccc2)c1O,train,5
COC(=O)C(CC(C)C)N1Cc2c(C)c(O)c(O)c(O)c2C1=O,train,1
COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,train,15
COC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,test,16
COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,test,15
COC(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,15
COC(=O)C(CC(C)C)NC(=O)CC(c1ccccc1)c1ccccc1,train,5
COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(C(C)(C)C)cc1,train,13
COC(=O)C(CC(C)C)NC(=O)CCCNC(=O)c1ccc(OC)cc1,test,15
COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,val,15
COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)c(OC)c1,train,15
COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc(OC)cc1,train,10
COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1,train,20
COC(=O)C(CC(C)C)NC(=O)CCNC(=O)c1cccc(OC)c1,train,15
COC(=O)C(CC(C)C)NC(=O)N1CCc2c([nH]c3ccccc23)C1,test,10
COC(=O)C(CC(C)C)NC(=O)c1cc(OC)c(OC)c(OC)c1,train,4
COC(=O)C(CC(C)C)NC(=O)c1nc(SCc2ccc(F)cc2)ncc1Cl,train,8
COC(=O)C(CC(OC)c1c(O)cc2cc(C)oc(=O)c2c1O)OC,train,5
COC(=O)C(CC1(O)c2ccccc2N2C(=O)C(C)(C)N(O)C21)n1cnc2ccccc2c1=O,train,20
COC(=O)C(CC1(O)c2ccccc2N2C(=O)C(CC(C)C)NC21)n1cnc2ccccc2c1=O,val,15
COC(=O)C(CC1(OC(=O)C(C)C)c2ccccc2N2C(=O)C(C)(C)N(O)C21)n1cnc2ccccc2c1=O,train,6
COC(=O)C(CC1C=NC=N1)NCC12CC3CC(CC(C3)C1)C2,train,6
COC(=O)C(CCCCCCC(C)C)NC(=O)c1ccccc1,train,3
COC(=O)C(CCCCNC(=O)c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccc([N+](=O)[O-])cc1,train,8
COC(=O)C(CCCCn1c(O)c2c(c1O)C1C=CC2C1)n1c(O)c2c(c1O)C1C=CC2C1,train,5
COC(=O)C(CCCCn1cccc1CCC(=O)O)NC(=O)CNC(C)=O,val,5
COC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1ccc(C)cc1,val,18
COC(=O)C(CCCN=C(N)N[N+](=O)[O-])NC(=O)c1ccc(C)cc1,train,8
COC(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,train,19
COC(=O)C(CCSC)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,15
COC(=O)C(CCSC)NC(=O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O,train,13
COC(=O)C(CCSC)NC(=O)CCNC(=O)c1cccc(OC)c1,test,20
COC(=O)C(CCSC)NC(=O)CNC(=O)c1ccc(OC)cc1,train,15
COC(=O)C(CCSC)NC(=O)Cc1nn(C(C)C)c(=O)c2ccccc12,val,25
COC(=O)C(CCSC)NC(=O)Cn1cc(C(C)=O)c2ccccc21,train,15
COC(=O)C(CCSC)NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21,train,5
COC(=O)C(CCSC)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1,train,10
COC(=O)C(CCSC)NC(=O)c1cc(-c2cccc(OC)c2)nc2ccccc12,train,10
COC(=O)C(CCSC)NC(=O)c1cc(-c2ccccn2)nc2cc(F)ccc12,train,6
COC(=O)C(CCSC)NC(=O)c1cc(-c2ccccn2)nc2ccccc12,val,5
COC(=O)C(CCSC)NC(=O)c1cc2ccccc2n1Cc1ccccc1,train,4
COC(=O)C(CCSC)NC(=O)c1ccc(CNCc2c[nH]cn2)cc1-c1ccccc1C,train,12
COC(=O)C(CCSC)NC(=O)c1cccc(-n2cccc2)c1,train,5
COC(=O)C(CCSC)NC(=O)c1cccc(-n2cnnn2)c1,train,9
COC(=O)C(CCSC)NC(=O)c1cnn(-c2ccc(Cl)cc2)c1-n1cccc1,train,4
COC(=O)C(CCSC)NC(=O)c1cnn(-c2ccc(F)cc2)c1-n1cccc1,train,5
COC(=O)C(CCSC)NC(=O)c1cnn(-c2ccc(F)cc2F)c1-n1cccc1,test,5
COC(=O)C(CCSC)NC(=O)c1cnn(-c2ccccc2F)c1-n1cccc1,train,4
COC(=O)C(CO)C(O)CCCCC(C)C=C(C)C=C(C)CC(=O)O,test,18
COC(=O)C(CO)CCCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,1
COC(=O)C(CO)NC(=O)c1cccc(O)c1O,train,16
COC(=O)C(Cc1c[nH]c2ccccc12)N(Cc1ccccc1)Cc1ccccc1,train,5
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)N1Cc2ccccc2C1=O,train,15
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1,train,15
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccc(F)cc2)C1,train,12
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccccc2Cl)C1,train,5
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CC(=O)N(c2ccccc2F)C1,train,14
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN1CCC2(O)CCCCC2C1c1ccc(O)c(OC)c1,train,8
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CN1Cc2ccccc2C1=O,train,10
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1,train,34
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Br)cc1,train,10
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(Cl)cc1Cl,train,12
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc1ccc2c(C)cc(=O)oc2c1,test,20
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CSCc1nc(=O)c2ccccc2[nH]1,train,11
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)Cn1cnc2cc(OC)c(OC)cc2c1=O,train,14
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1c(C)cc(C)cc1C,train,9
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)[nH]c2ccccc12,test,14
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(-n2cnnn2)cc1,train,10
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Br)cc1,train,10
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1-n1cnnn1,train,5
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1cccc(-n2cnnn2)c1,train,10
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1-n1cnnn1,train,5
COC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1OC,train,14
COC(=O)C(Cc1ccc(-c2cn(C)c(C(C)=O)n2)cc1)NC(=O)OC(C)(C)C,train,5
COC(=O)C(Cc1ccc(O)c(O)c1)OC(=O)C=Cc1ccc(O)c(O)c1,test,13
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,val,68
COC(=O)C(Cc1ccc(O)cc1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C,test,8
COC(=O)C(Cc1ccc(OCCn2c(=O)sc3cc(C(=O)c4ccccc4)ccc32)cc1)C(=O)OC,train,1
COC(=O)C(Cc1cccc(C(=N)N)c1)C(C)NC(=O)c1ccc(-c2cc[n+]([O-])cc2)cc1,train,15
COC(=O)C(Cc1ccccc1)=NC(=O)C(c1ccccc1)c1oc(O)c(-c2ccccc2)c1O,train,16
COC(=O)C(Cc1ccccc1)N1Cc2c(C)c(O)c(O)c(O)c2C1=O,train,1
COC(=O)C(Cc1ccccc1)NC(=O)C(C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1,train,8
COC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NCCC(C)(C)C,train,43
COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,val,15
COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,test,12
COC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,train,15
COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1,train,14
COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C12CC3CC(CC(C3)C1)C2,val,14
COC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,16
COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O,train,117
COC(=O)C(Cc1ccccc1)NC(=O)C(c1ccccc1)N1Cc2ccccc2C1=O,train,5
COC(=O)C(Cc1ccccc1)NC(=O)CCC1NC(=O)c2ccccc2NC1=O,train,10
COC(=O)C(Cc1ccccc1)NC(=O)CCCNC(=O)c1cccc(OC)c1,train,15
COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1,train,9
COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1ccc(OC)c(OC)c1,test,5
COC(=O)C(Cc1ccccc1)NC(=O)CCNC(=O)c1cccc(OC)c1,train,10
COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,train,10
COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(F)cc1,train,14
COC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(OC)cc1,train,10
COC(=O)C(Cc1ccccc1)NC(=O)N1CCN(C(=O)NC(Cc2ccccc2)C(=O)OC)CC1,train,8
COC(=O)C(Cc1ccccc1)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,train,3
COC(=O)C(Cc1ccccc1)NC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1,train,2
COC(=O)C(Cc1ccccc1)NC(=O)NCCNC(=O)OC(C)(C)C,train,9
COC(=O)C(Cc1ccccc1)NC(=O)c1cc(-c2ccccc2)nc2ccccc12,train,11
COC(=O)C(Cc1ccccc1)NC(=O)c1cc(C(C)C)nc2c1c(C)nn2C,train,4
COC(=O)C(Cc1ccccc1)NC(=O)c1cc(C(C)C)nc2onc(C)c12,train,14
COC(=O)C(Cc1ccccc1)NC(=O)c1cc(C)nc2c1c(C)nn2C,val,5
COC(=O)C(Cc1ccccc1)NC(=O)c1cc(C)nc2onc(C)c12,train,10
COC(=O)C(Cc1ccccc1)NC(=O)c1cc(F)ccc1-n1cnnn1,train,5
COC(=O)C(Cc1ccccc1)NC(=O)c1cc2occc2n1Cc1ccccc1,train,4
COC(=O)C(Cc1ccccc1)NC(=O)c1cc2occc2n1Cc1ccccc1F,train,4
COC(=O)C(Cc1ccccc1)NC(=O)c1ccc(F)cc1-n1cnnn1,train,5
COC(=O)C(Cc1ccccc1)NC(=O)c1cccc(-n2cnnn2)c1,val,18
COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1,train,24
COC(=O)C(Cc1ccccc1)NC(=O)c1snnc1-c1ccc(OC)cc1,train,10
COC(=O)C(Cc1ccccc1)NCC(N)C(=O)C(=O)O,train,2
COC(=O)C(N)CC(C)C,train,1
COC(=O)C(N)CC(N)=O,train,1
COC(=O)C(N)CCCN=C(N)N,train,1
COC(=O)C(N)CCCN=C(N)N[N+](=O)[O-],train,11
COC(=O)C(N)CCSC,train,1
COC(=O)C(N)CS,train,1
COC(=O)C(N)Cc1c[nH]c2ccccc12,val,6
COC(=O)C(N)Cc1c[nH]cn1,train,1
COC(=O)C(N)Cc1ccc(O)c(O)c1,val,1
COC(=O)C(N)Cc1ccc(O)cc1,train,9
COC(=O)C(N)Cc1ccccc1,train,1
COC(=O)C(N)c1ccccc1,train,2
COC(=O)C(NC(=O)C(C)O)C(C)C,train,6
COC(=O)C(NC(=O)C(O)C(C)C)C(C)C,val,9
COC(=O)C(NC(=O)CCn1cnc2cc(OC)c(OC)cc2c1=O)C(C)C,train,37
COC(=O)C(NC(=O)COc1ccccc1)(Nc1nc(C)cs1)C(F)(F)F,train,4
COC(=O)C(NC(=O)c1cccc(NC=O)c1O)C(C)O,train,7
COC(=O)C(NS(=O)(=O)c1ccc2ccccc2c1)C(O)c1ccccc1,train,3
COC(=O)C(Nc1ccccc1Cl)(c1cc(C)c(O)c(C)c1)C(F)(F)F,train,4
COC(=O)C(O)(CC(=O)O)C(OC(=O)C=Cc1ccc(O)cc1)C(=O)O,test,12
COC(=O)C(O)(CC(=O)O)CC(=O)O,train,4
COC(=O)C(O)(c1c(C)[nH]n(-c2ccccc2)c1=O)C(F)(F)F,test,10
COC(=O)C(O)C(NC(=O)c1ccccc1)c1ccccc1,train,5
COC(=O)C(O)C1C(C)(C)C(OC(=O)C(C)C)C2(O)C(=O)C1(C)C1CCC3(C)C(c4ccoc4)OC(=O)CC3C13OC23,train,20
COC(=O)C(O)C1C(C)(C)C(OC(C)=O)C2(O)C(=O)C1(C)C1CCC3(C)C(c4ccoc4)OC(=O)CC3C13OC23,train,18
COC(=O)C(O)C1C2(C)CC3(O)C(C(=O)C2O)C24OC25CC(=O)OC(c2ccoc2)C5(C)CCC4C13C,train,22
COC(=O)C(O)CC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,train,1
COC(=O)C(O)CCn1cnc2c(N)ncnc21,train,4
COC(=O)C(O)Cc1cc2ccccc2[nH]1,val,1
COC(=O)C(O)c1c(C)nc2ccccc2c1-c1ccc2c(c1)CCCO2,train,3
COC(=O)C(O)c1ccccc1,train,9
COC(=O)C(c1cc(OC)c(O)c(OC)c1)(N1CCNC(C)C1)C(F)(F)F,train,2
COC(=O)C(c1ccccc1)C1CCCCN1,train,1
COC(=O)C(c1ccccc1Cl)N1CCC2SC(=O)C=C2C1,train,5
COC(=O)C(c1ccccc1Cl)N1CCc2ccsc2C1,val,5
COC(=O)C(c1ccccc1Cl)N1CCc2sc(OC(C)=O)cc2C1,train,5
COC(=O)C(c1ccccc1Cl)N1CCc2sccc2C1,train,38
COC(=O)C1(C(O)CCC(=O)O)CC(=O)c2c(cc3c(c2O)C2=CCC4(C3)C(=O)c3cc(C)cc(O)c3C(=O)C4C2=O)O1,train,1
COC(=O)C1(C)C(=O)C=CC2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12,test,31
COC(=O)C1(C)C(OC(C)=O)CC(OC(C)=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12,train,46
COC(=O)C1(C)CCC(=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12,test,5
COC(=O)C1(C)CCC(O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12,train,28
COC(=O)C1(C)CCC(O)C2(C)c3cc(O)c(C(C)C)cc3C(O)C(OC(C)=O)C12,train,11
COC(=O)C1(C)CCC(OC(C)=O)C2(C)c3c(O)cc(C(C)C)cc3C(=O)C(OC(C)=O)C12,test,13
COC(=O)C1(C)CCC(OC(C)=O)C2(C)c3c(O)cc(C(C)C)cc3C(O)C(OC(C)=O)C12,train,32
COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C)C5CCC43C)C2C1,train,1
COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC43C)C2C1,train,50
COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,26
COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,74
COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,val,1
COC(=O)C1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC43C)C2C1,train,1
COC(=O)C1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,16
COC(=O)C1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OCC(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(C)(CO)C5CCC43C)C2C1,train,13
COC(=O)C1(C)CCC2(C(=O)OC3OC(CO)C(O)C(O)C3O)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(=O)O)C(O)C(O)C6O)C(C)(C)C5CCC43C)C2C1,train,11
COC(=O)C1(C)CCC2(C)CCC3(C)C(=C2C1)CC(=O)C1C2(C)CCC(=O)C(C)(C)C2CCC13C,train,2
COC(=O)C1(C)CCC2(C)CCC3(C)C(=C2C1)CC(=O)C1C2(C)CCC(O)C(C)(C)C2CCC13C,train,2
COC(=O)C1(C)CCC2(C)CCC3(C)C4(C)C=CC5=C(C)C(=O)C(=O)C=C5C4=CCC3(C)C2C1,val,1
COC(=O)C1(C)CCC2(C)CCC3(C)C4=CC(=O)c5c(cc(O)c(O)c5C=O)C4(C)CCC3(C)C2C1,test,1
COC(=O)C1(C)CCC2(C)CCC3(C)c4ccc5c(C)c(O)c(O)cc5c4C(C)=CC3(C)C2C1,train,1
COC(=O)C1(C)CCCC2(C)C3CCC4CC3(CCC12)CC4C(=O)O,train,1
COC(=O)C1(C)CCCC2(C)c3ccc(O)c(C(C)C)c3CCC12,val,5
COC(=O)C1(C2CCC(=O)O2)CC(=O)c2c(cc3c(c2O)C2=CCC4(C3)C(=O)c3cc(C)cc(O)c3C(=O)C4C2=O)O1,train,1
COC(=O)C1(COC(=O)C=Cc2ccccc2)C2CC(N(C)CC23OC3C)C23Nc4ccc(O)cc4C21CC(=O)O3,train,1
COC(=O)C1(COC(=O)C=Cc2ccccc2)C2CC(N(C)CC23OC3C)C23Nc4ccccc4C21CC(=O)O3,train,4
COC(=O)C1(Cc2ccc(O)c(CC3OC3(C)C)c2)OC(=O)C(=O)C1c1ccc(O)cc1,train,31
COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(=O)C1c1ccc(O)cc1,train,28
COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1cc(O)c(O)c(C=CC(C)C)c1,train,46
COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1ccc(O)c(O)c1,train,25
COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1ccc(O)c(O)c1C=CC(C)C,train,15
COC(=O)C1(Cc2ccc(O)c(CC=C(C)C)c2)OC(=O)C(OC)=C1c1ccc(O)cc1,train,39
COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(=O)C1c1ccc(O)cc1,train,16
COC(=O)C1(Cc2ccc(O)cc2)OC(=O)C(OC)=C1c1ccc(O)cc1,train,28
COC(=O)C1(Cc2ccc3c(c2)C=CC(C)(C)O3)OC(=O)C(OC)=C1c1ccc(O)c(O)c1,train,10
COC(=O)C1(Cc2ccc3c(c2)CCC(C)(C)O3)OC(=O)C(=O)C1c1ccc(O)cc1,train,1
COC(=O)C1(O)C(OC(C)=O)CCC2C3(CC(c4ccoc4)OC3=O)C(C)=CCC21C(=O)OC,train,9
COC(=O)C1(O)C=CCC2C3(C)CC(c4ccoc4)OC(=O)C3CCC21C,test,9
COC(=O)C1(O)CC(O)C(O)C(OC(=O)C=Cc2ccc(O)c(O)c2)C1,train,38
COC(=O)C1(O)CC23CCCN4CCC5(c6ccc7c(c6NC15CC2)OCO7)C43,val,3
COC(=O)C1(c2cc3ccccc3[nH]2)COCC=C2CN(C)CCC21,train,1
COC(=O)C12C(=O)C(C)(O)C(=O)C1(C)C(C)=CC1C3(C=O)CCC(OC(C)=O)C(C)(C)C3CCC12C,train,5
COC(=O)C12C(=O)C(C)(O)C(=O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C,train,1
COC(=O)C12C(=O)C(C)C(=O)C1(C)C(C)=CC1C3(C)CCC(=O)C(C)(C)C3CCC12C,train,7
COC(=O)C12C(=O)C(C)C(=O)C1(C)C(C)=CC1C3(C=O)CCC(OC(C)=O)C(C)(C)C3CCC12C,train,36
COC(=O)C12C(=O)C(C)C(=O)C1(C)C(C)=CC1C3(CO)CCC(O)C(C)(C)C3CCC12C,train,11
COC(=O)C12C(=O)C(C)C(=O)C1(C)C(C)=CC1C34CCC(OC(C)=O)C(C)(C)C3C(CC12C)OC4=O,train,21
COC(=O)C12C(=O)C(C)C(=O)C1(C)C(C)=CC1C34CCC(OC3=O)C(C)(C)C4CCC12C,train,24
COC(=O)C12C(=O)C(C)OC3OC(=O)C(C)(CC4C(C)=C5CC(=O)OC(C)(C)C5=CCC41C)C32,train,1
COC(=O)C12C3C4OC(=O)C3(C)CC3C(C)C5=CC(=O)OC(C)(C)C5=CC(OC1(O)C(C)O4)C32C,val,1
COC(=O)C12CC3CC(C(C)O)C1N(CCc1c2[nH]c2ccc(OC)cc12)C3,train,18
COC(=O)C12CC3CC(C(C)O)C1N(CCc1c2[nH]c2ccccc12)C3,train,1
COC(=O)C12CC3CC(C(C)O)C1NCCc1c2n(c2cc(OC)ccc12)C3O,test,1
COC(=O)C12CC3CC(C(C)OC(C)=O)C1N(CCc1c2[nH]c2ccc(OC)cc12)C3,train,1
COC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2,train,10
COC(=O)C12CCC(C)C(C)C1C1=CCC3C4(C)CCC(OC(C)=O)C(C)(C)C4CCC3(C)C1(C)CC2,train,2
COC(=O)C12CCC34C=CCN5CC(C(=O)C3)C1(c1cccc(OC)c1N2)C54,train,1
COC(=O)C12CCC34CC(=O)C5CN(CCC3O)C4C51c1ccc3c(c1N2)OCO3,train,1
COC(=O)C12CCC34CC(=O)C5CN(CCC3O)C4C51c1cccc(OC)c1N2,train,1
COC(=O)C12CCC34CC(=O)C5CN(CCC3O)C4C51c1ccccc1N2,train,1
COC(=O)C12CCC=C3C=CCN(CCc4c1[nH]c1ccccc41)C32,train,1
COC(=O)C12CCCC(C)(C)C1CCc1cc(C(C)C)c(O)c(O)c12,train,25
COC(=O)C12CCCC(C)(C)C1CCc1cc(C(C)C)c(OC(C)=O)c(OC(C)=O)c12,train,86
COC(=O)C12COCC=C3CN(CCC31)Cc1c2[nH]c2ccccc12,train,1
COC(=O)C12COCCC3C(c4c1[nH]c1ccccc41)N(C)CCC32,train,1
COC(=O)C12OCC34C(CC5C(C)C(=O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C(C)C)C24,train,67
COC(=O)C12OCC34C(CC5C(C)C(=O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)C=C(C)C)C24,train,62
COC(=O)C12OCC34C(CC5C(C)C(=O)C(=O)CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)CC(C)C)C24,val,5
COC(=O)C12OCC34C(CC5C(C)C(=O)C(OC6OC(CO)C(O)C(O)C6O)=CC5(C)C3C(O)C1O)OC(=O)C(OC(=O)CC(C)C)C24,train,59
COC(=O)C12Oc3c(c(O)cc(C)c3-c3ccc4c(c3O)C(=O)C3C(=O)CC(C)C(O)C3(C(=O)OC)O4)C(=O)C1C(=O)CCC2OC(C)=O,test,1
COC(=O)C12Oc3c(c(O)cc4c3C3C=CC5(C4)C(=O)c4cc(C)cc(O)c4C(=O)C5C3=O)C(=O)C1C(=O)CCC2O,train,1
COC(=O)C12Oc3cc(C)c(-c4c(C)cc5c(c4O)C(=O)C4C(=O)CCC(O)C4(C(=O)OC)O5)c(O)c3C(=O)C1C(=O)CCC2O,train,8
COC(=O)C12Oc3cc4c(c(O)c3C(=O)C1C(=O)CCC2O)C1C=CC2(C4)C(=O)c3cc(C)cc(O)c3C(=O)C2C1=O,test,27
COC(=O)C12Oc3ccc(-c4ccc5c(c4O)C(=O)C4C(=O)CC(C)C(O)C4(C(=O)OC)O5)c(O)c3C(=O)C1C(=O)CC(C)C2O,train,21
COC(=O)C1=C(C#N)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,train,5
COC(=O)C1=C(C(=O)OC)C2(C(Cc3ccc(C)cc3)Nc3ccccc3)C=CC1O2,train,5
COC(=O)C1=C(C(=O)OC)N(c2ccc(F)cc2)C(=N)C(C#N)C1c1ccc(O)c(OC)c1,train,6
COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2cc(C)c(C)cc2N(C(=O)c2ccc3c(c2)OCO3)C1(C)C,test,4
COC(=O)C1=C(C)N(C)C(=O)NC1c1cc(Br)c(O)c(OC)c1,train,4
COC(=O)C1=C(C)N2C(=O)CSC2=NC1c1cc(OC)ccc1OC,train,5
COC(=O)C1=C(C)N=C(C)C(C(=O)O)C1c1cccc(Cl)c1Cl,train,5
COC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1,train,25
COC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc2nonc12,train,16
COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],train,49
COC(=O)C1=C(C)N=C(C)C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1,train,18
COC(=O)C1=C(C)N=C(C)C(C(=O)OC2CCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1,train,10
COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,train,45
COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,train,20
COC(=O)C1=C(C)N=C(C)C([N+](=O)[O-])C1c1ccccc1C(F)(F)F,train,9
COC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2C1c1ccc(OC)cc1,train,6
COC(=O)C1=C(C)N=C2CC(C)(C)CC(=O)C2C1c1cccc(Br)c1,test,8
COC(=O)C1=C(C)N=C2CC(C)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(=O)C2C1c1ccc(-c2ccc(C(=O)O)cc2)o1,train,55
COC(=O)C1=C(C)N=C2CC(C)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(=O)C2C1c1cccc(Br)c1,val,53
COC(=O)C1=C(C)N=C2CC(c3ccc(Cl)cc3)CC(=O)C2C1c1cc(OC)c(OC)c(OC)c1,val,7
COC(=O)C1=C(C)N=C2CC(c3ccc(Cl)cc3)CC(=O)C2C1c1ccc(O)c(OC)c1,train,7
COC(=O)C1=C(C)N=C2CC(c3ccc(OC)c(OC)c3)CC(=O)C2C1c1cc(OC)c(OC)c(OC)c1,val,7
COC(=O)C1=C(C)N=C2CC(c3ccccc3)CC(=O)C2C1c1cc(Br)c(O)c(OC)c1,train,7
COC(=O)C1=C(C)N=C2CC(c3cccs3)CC(=O)C2C1c1ccc(OC)c(OC)c1OC,train,14
COC(=O)C1=C(C)N=C2CCCC(=O)C2C1c1cc(Br)c(O)c(OC)c1,test,7
COC(=O)C1=C(C)N=C2CCCC(=O)C2C1c1cc(Cl)c(O)c(OC)c1,train,7
COC(=O)C1=C(C)N=C2CCCC(=O)C2C1c1cc(OC)c(OC)c(OC)c1,train,6
COC(=O)C1=C(C)N=C2CCCC(=O)C2C1c1ccc(O)c(OC)c1,train,7
COC(=O)C1=C(C)N=C2CCCC(=O)C2C1c1coc2ccc(Cl)cc2c1=O,train,8
COC(=O)C1=C2C(=O)c3c(O)cc(CO)cc3OC2C(O)C=C1,train,5
COC(=O)C1=C2CCC3=C2C2(C1)C1(C)CCC4C(C)CN(CC1CC3)C42O,train,2
COC(=O)C1=CC(=O)C=C(OC)C12Oc1c(Cl)c(C)c(Cl)c(O)c1C2=O,test,9
COC(=O)C1=CC(=O)C=C(OC)C12Oc1cc(C)cc(OC)c1C2=O,train,7
COC(=O)C1=CC(O)C(O)C(O)C1,train,2
COC(=O)C1=CC(O)C(O)C(O)C1OC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O,test,1
COC(=O)C1=CC(O)C(O)C(OC(C)C(=O)O)C1,train,6
COC(=O)C1=CC(O)C(O)C(OC2OC(CO)C(O)C(O)C2OC(=O)C=Cc2ccccc2)C1,train,46
COC(=O)C1=CC(O)C(O)C(OC2OC(COC(=O)C=Cc3ccccc3)C(O)C(O)C2O)C1,train,37
COC(=O)C1=CC(O)C23OC1CC2(C)CCC(C(C)C)O3,train,5
COC(=O)C1=CC(O)C23OOC1CC2(C)CCC3C(C)C,train,4
COC(=O)C1=CC23CCNC(C(=O)OC)(C2CC1)N(C(=O)OC)c1c3ccc2c1OCO2,train,1
COC(=O)C1=CCC23CCC(C(C)(C=CC=C(C)C(=O)O)OC2=O)C3(OC(C)=O)CC1,train,119
COC(=O)C1=CCC23CCC(C(C)(C=CC=C(C)C(=O)OC4OC(CO)C(O)C(O)C4O)OC2=O)C3(OC(C)=O)CC1,train,64
COC(=O)C1=CCC2CCC1N2C,train,15
COC(=O)C1=CCCC2C3(C)CC(c4ccoc4)OC(=O)C3CC(OC3OC(CO)C(O)C(O)C3O)C12C,train,1
COC(=O)C1=CCCN(C)C1,test,7
COC(=O)C1=CN(C(C)c2ccccc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1,train,1
COC(=O)C1=CN(Cc2ccc(Cl)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1,train,1
COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1,test,1
COC(=O)C1=CN(Cc2ccccc2)C=C(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1,train,2
COC(=O)C1=CN=CC(C(=O)OC)C1c1cc(OC)c(OC)c(OC)c1,val,4
COC(=O)C1=COC(C)=C2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)C3CC12,train,1
COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5c4ccc(OC)c5OC)C3CC12,val,101
COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5cc(OC)c(OC)cc54)C3CC12,train,1
COC(=O)C1=COC(C)C2CN3CCC4(C(=O)Nc5ccccc54)C3CC12,train,148
COC(=O)C1=COC(C)C2CN3CCC4(OC(C)=O)C(=Nc5cc(OC)c(OC)cc54)C3CC12,train,1
COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)C3CC12,train,3
COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC12,train,97
COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccc(OC)cc45)C3CC12,train,2
COC(=O)C1=COC(C)C2CN3CCc4c([nH]c5ccccc45)C3CC12,train,50
COC(=O)C1=COC(C)C2C[N+]3(C)CCC4(C(=O)Nc5cc(OC)c(OC)cc54)C3CC12,train,1
COC(=O)C1=COC(C)C2C[N+]3(C)CCC4(OC(C)=O)C(=Nc5cc(OC)c(OC)cc54)C3CC12,train,1
COC(=O)C1=COC(C)C2C[n+]3ccc4c([n-]c5ccccc54)c3CC12,train,2
COC(=O)C1=COC(C)C2C[n+]3ccc4c([nH]c5ccccc54)c3CC12,test,1
COC(=O)C1=COC(C)C2Cn3ccc4c5ccccc5nc-4c3CC12,train,1
COC(=O)C1=COC(O)C2C(CO)=CCC12,train,32
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CC(=O)O)C1CC(=O)OCCc1ccc(O)c(O)c1,train,19
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCO)C1CC(=O)OCCc1ccc(O)cc1,test,44
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)C=Cc2ccccc2)C1CC(=O)OCCc1ccc(O)cc1,val,17
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)c2ccc(O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1,train,21
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(=O)c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)C1CC(=O)OCCc1ccc(O)cc1,train,10
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(=CCOC(C)=O)C1CC(=O)OCCc1ccc(O)cc1,train,25
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C(C)OC(C)=O)C1CC(=O)O,test,33
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(O)(CC(=O)O)C1CC(=O)O,train,55
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2=CCOC(=O)CC3C(C(=O)OC)=COC(OC4OC(CO)C(O)C(O)C4O)C3=CCOC(=O)CC12,train,28
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C(=O)O)C=CC12,test,1
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C(=O)O)CCC12,train,13
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C(=O)OC)C(O)C(O)C12,train,6
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(=O)CC12,train,7
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(O)C(O)C12,train,17
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)C=Cc3ccc(O)cc3)C(O)C12,train,12
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(=O)C=Cc3ccccc3)C(O)C12,train,17
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)C(OC(C)=O)C(OC(=O)c3ccccc3)C12,train,16
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12,train,38
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)CC(=O)C12O,train,83
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)OC(O)CC12,train,8
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(C)OC(OC)CC12,test,133
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)=CC(O)C12,train,202
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)=CCC12,test,68
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)=CCC12O,train,28
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)C(O)C(O)C12,train,24
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)C=Cc3ccc(O)c(O)c3)C(O)C(O)C12,train,7
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)C=Cc3ccc(O)cc3)=CC(O)C12,train,2
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C12,train,18
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(COC(C)=O)=CC(O)C12,train,67
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(O)CN3CCc4c([nH]c5ccccc45)C3CC12,train,1
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1(O)CC(O)C2(C)O,train,25
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1(O)CC(OC(=O)C=Cc1ccc(O)cc1)C2(C)O,test,28
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1(O)CC(OC(=O)C=Cc1ccccc1)C2(C)O,train,24
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C(O)C(O)C2(C)O,train,20
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C(O)CC2(C)O,train,26
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C(O)CC2(C)OC(C)=O,train,13
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C(OC(=O)CCc1ccc(O)cc1)CC2(C)O,train,33
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)CO,train,61
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC21C=C(C(C)O)C(=O)O1,train,23
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC21C=C(C(C)OC(=O)C=Cc2ccc(O)cc2)C(=O)O1,train,22
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC21C=C(C(C)OC(=O)C=Cc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)C(=O)O1,train,21
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(O)C2C,train,145
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(OC(=O)C(O)CC(=O)O)C2C,train,12
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CC(OC(=O)C1=COC(OC3OC(CO)C(O)C(O)C3O)C3C1CC(OC(C)=O)C3C)C2C,train,29
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1CCC2(C)O,val,19
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C3(C)OC3C(O)C12O,train,44
COC(=O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C3CN4CCc5c([nH]c6ccccc56)C4(CC12)O3,train,4
COC(=O)C1=COC(OC2OC(COC(=O)C=Cc3cc(OC)c(O)c(OC)c3)C(O)C(O)C2O)C2C(CO)=CCC12,train,19
COC(=O)C1=COC(OC2OC(COC(=O)C=Cc3ccc(O)cc3)C(O)C(O)C2O)C2C(CO)=CCC12,val,13
COC(=O)C1=COC(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C2C(CO)=CCC12,train,74
COC(=O)C1=COC(OC2OC(COC3OC(COC(=O)C=Cc4cc(OC)c(O)c(OC)c4)C(O)C(O)C3O)C(O)C(O)C2O)C2C(CO)=CCC12,train,28
COC(=O)C1=COC(OC2OC(COC3OC(COC(=O)C=Cc4ccc(O)cc4)C(O)C(O)C3O)C(O)C(O)C2O)C2C(CO)=CCC12,train,32
COC(=O)C1=COC=Cc2oc3cc(C)cc(O)c3c(=O)c21,train,2
COC(=O)C1=NN(C(=O)c2cccc(Cl)c2)C(O)(C(C)(C)C)C1,train,10
COC(=O)C1=c2c(c(O)ccc2=CCC(=O)OC(Cc2ccc(O)c(O)c2)C(=O)O)OC1c1ccc(O)c(O)c1,test,14
COC(=O)C1=c2c(oc3cc(CO)cc(O)c3c2=O)=CCC1O,train,19
COC(=O)C1C(=N)N(c2cccc(C(F)(F)F)c2)C2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,train,11
COC(=O)C1C(=N)OC2=C(C(=O)CCC2)C1c1ccc(COc2ccccc2Br)o1,train,5
COC(=O)C1C(=N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(C(F)(F)F)cc1,train,4
COC(=O)C1C(=N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(C(F)(F)F)c1,train,5
COC(=O)C1C(=N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br,train,6
COC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1c(Cl)cccc1Cl,train,4
COC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1c(F)cccc1Cl,test,4
COC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1cc(Cl)ccc1Cl,train,6
COC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1ccc(Cl)cc1Cl,train,4
COC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1Cl,val,6
COC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1ccccc1F,train,6
COC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-],train,2
COC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1cccnc1,train,6
COC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1cccs1,train,10
COC(=O)C1C(=N)Oc2cc(C)oc(=O)c2C1c1ccccc1,train,23
COC(=O)C1C(=O)C(C(=O)C=Cc2ccco2)C(=O)CC1(C)C,train,76
COC(=O)C1C(C(=O)O)C(c2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2)C1c1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1,train,1
COC(=O)C1C(C)=NC(=O)NC1c1ccc(Br)cc1,train,2
COC(=O)C1C(C)=NC(SC)=C(C#N)C1c1cc(OC)c(OC)c(OC)c1,train,7
COC(=O)C1C(C)=NC(SCC(=O)c2ccc3c(c2)OCO3)=C(C#N)C1c1cccs1,test,8
COC(=O)C1C(C)=NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl,train,9
COC(=O)C1C(C)=Nc2[nH]c(SC)nc(=O)c2C1c1ccc(F)cc1,train,9
COC(=O)C1C(C)=Nc2nc3cc(C)c(C)cc3n2C1c1cccc(Br)c1,train,5
COC(=O)C1C(C)=Nc2sc(C(N)=O)c(N)c2C1c1cc(OC)c(OC)c(OC)c1,train,7
COC(=O)C1C(C)C(OC)C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C1C,train,2
COC(=O)C1C(CC(C)=O)C=CC(O)C12Oc1cc(C)cc(O)c1C2=O,train,7
COC(=O)C1C(O)C2(O)c3c(OC)cc(O)cc3OC2(c2ccc(OC)cc2)C1c1ccccc1,train,13
COC(=O)C1C(O)C2(O)c3c(OC)cc(OC)cc3OC2(c2ccc(OC)cc2)C1c1ccccc1,train,5
COC(=O)C1C(O)CC2CCC1N2C,train,21
COC(=O)C1C(O)CCC2C(=O)N3CCc4c([nH]c5ccccc45)C(=O)C3(O)C21,train,1
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5cc(OC)c(OC)cc45)C3CC21,train,1
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC21,train,4
COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,test,153
COC(=O)C1C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,20
COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C,train,32
COC(=O)C1C(c2ccc(O)cc2)C(C(=O)O)C1c1ccc(O)cc1,train,7
COC(=O)C1C(c2ccc(O)cc2)C(C(=O)OC)C1c1ccc(O)cc1,train,27
COC(=O)C1C(c2cccc(F)c2)c2c([nH][nH]c2=O)CC1(C)O,train,10
COC(=O)C1C2=Nc3c(O)cccc3C23CCN2CC(C(C)=O)C1CC23,train,1
COC(=O)C1C2=Nc3c(O)cccc3C23CCN2CC(C(C)O)C1CC23,train,2
COC(=O)C1C2=Nc3ccccc3C23CCN2CC(C(C)O)C1CC23,val,2
COC(=O)C1C2=Nc3ccccc3C23CCN2CCC1C(C(C)OC)C23,train,19
COC(=O)C1C2C=CC3(CN(c4ccccc4C)C(=O)C13)O2,test,3
COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(O)C1OC,train,3
COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)C1OC,train,23
COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC,train,244
COC(=O)C1C2CC3c4[nH]c5ccccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC,train,9
COC(=O)C1C2CCC(CC1OC(=O)c1ccccc1)N2,train,3
COC(=O)C1C2c3ccccc3OC1(C)NC(=O)N2C(C)=O,train,10
COC(=O)C1C=C2CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13,test,5
COC(=O)C1CC(=NNS(=O)(=O)c2ccc(C)cc2)c2sccc2C1,train,9
COC(=O)C1CC(O)CN1C(=O)C(c1cc(C)no1)C(C)C,train,5
COC(=O)C1CC(OC(C)=O)C(=O)C2C1(C)CCC1C(=O)OC(c3ccoc3)CC12C,train,10
COC(=O)C1CC(OC)CN1C(=O)c1cccnc1SC,train,5
COC(=O)C1CC(OC)CN1S(=O)(=O)c1cc(F)ccc1OC,train,5
COC(=O)C1CC(Oc2ccccc2F)CN1C(=O)Cc1c[nH]c2ccccc12,val,17
COC(=O)C1CC(Oc2nc3cc(OC)ccc3nc2Cl)CN1,train,5
COC(=O)C1CC12CCN(C(=O)COc1ccc(F)cc1)CC2,test,5
COC(=O)C1CC2(C(C)O)C3OC3CN3CCC4(C1=Nc1ccccc14)C32,test,1
COC(=O)C1CC2(C(C)O)CCCN3CCC4(C1=Nc1ccccc14)C32,train,5
COC(=O)C1CC23C=CCN4CCC5(c6ccccc6NC15C2C)C43,train,45
COC(=O)C1CC23C=CCN4CCC5(c6ccccc6NC15CC2)C43,test,1
COC(=O)C1CC23CCC14Nc1ccccc1C41CCN(C=C(C4=[N+]5CCCC67CCC8(Nc9ccccc9C8(C4)C56)C(C(=O)[O-])C7)C2)C31,train,1
COC(=O)C1CC23CCC14Nc1ccccc1C41CC[N+]([O-])(CCC2O)C31,train,1
COC(=O)C1CC23CCCN4C(=O)CC5(c6ccccc6N(C)C15CC2)C43,val,2
COC(=O)C1CC23CCCN4CCC5(c6cc(Cc7ccc8c(c7)C79CCN%10CCCC%11(CCC7(C(C(=O)OC)C%11)N8C)C%109)ccc6N(C)C15CC2)C43,test,3
COC(=O)C1CC23CCCN4CCC5(c6cc(Cc7ccc8c(c7)C79CCN%10CCCC%11(CCC7(N8)C(C(=O)O)C%11)C%109)ccc6N(C)C15CC2)C43,train,1
COC(=O)C1CC23CCCN4CCC5(c6ccccc6N(C(=O)OC)C15CC2)C43,test,1
COC(=O)C1CC23CCCN4CCC5(c6ccccc6N(C(C)=O)C15CC2)C43,val,2
COC(=O)C1CC23CCCN4CCC5(c6ccccc6N(C)C15CC2)C43,train,1
COC(=O)C1CC23CCCN4CCC5(c6ccccc6NC15C2C)C43,train,9
COC(=O)C1CC23CCCN4CCC5(c6ccccc6NC15CC2)C43,train,7
COC(=O)C1CC23CCC[N+]4(C)CCC5(c6ccccc6N(C(C)=O)C15CC2)C34,train,1
COC(=O)C1CC23CCC[N+]4(C)CCC5(c6ccccc6NC15CC2)C34,train,1
COC(=O)C1CC23CCC[N+]4([O-])CCC5(c6ccccc6N(C(=O)OC)C15CC2)C34,train,1
COC(=O)C1CC23CCC[N+]4([O-])CCC5(c6ccccc6NC15CC2)C34,train,12
COC(=O)C1CC23CCOC2C2(CC4CC56CCOC5CCN5CCC7(c8cccc(OC)c8N(C2)C47O)C56)CN2CCC4(C1=Nc1ccccc14)C23,train,1
COC(=O)C1CC23CCOC2C24CC5CC67CCOC6CCN6CCC8(c9cccc(OC)c9N(C2)C58OC4N2CCC4(C1=Nc1ccccc14)C23)C67,test,19
COC(=O)C1CCC(=O)N1,train,12
COC(=O)C1CCCN1C(=O)c1cnc(OC2CCOCC2)c(Cl)c1,train,5
COC(=O)C1CCN(C(=O)Cc2cc(-c3ccc(OC)cc3)on2)CC1,train,5
COC(=O)C1CCN(C(=O)c2cc3c(=O)n(C)c(=O)n(C)c3s2)CC1,train,4
COC(=O)C1CCSC2CC3(CCCN3C(=O)OC(C)(C)C)C(=O)N21,train,9
COC(=O)C1CSC(C2CSC(c3ccccc3O)=N2)N1C,test,1
COC(=O)C1Cc2c([nH]c3ccccc23)C(C)N1,test,2
COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccc(F)cc2)N1,train,4
COC(=O)C1Cc2c([nH]c3ccccc23)C(c2cccc(OC)c2OC)N1,train,3
COC(=O)C1Cc2c([nH]c3ccccc23)C(c2ccccc2OC)N1,val,3
COC(=O)C1Cc2c([nH]c3ccccc23)CN1,test,3
COC(=O)C1Cc2c([nH]c3ccccc23)CN1C(=O)COc1ccc2c(C)cc(=O)oc2c1,train,56
COC(=O)C1NC(c2ccc(F)cc2)(c2ccc(F)cc2)c2c1c(O)n(-c1ccccc1)c2O,test,4
COC(=O)C1NS(=O)(=O)c2cc(-c3ccco3)sc2C1=O,train,5
COC(=O)C1OC(=O)C2OC23C1(C)CCC1C2(C)C(OC(C)=O)CC(OC(C)=O)C(C)(C)C2CC(O)C13C,val,9
COC(=O)C1OC(=O)C2OC23C1(C)CCC1C2(C)CCC(=O)C(C)(C)C2CC(OC(C)=O)C13C,train,17
COC(=O)C1OC(OC2CCC3(C)C(CCC4(C)C3CC=C3C5CC(C)(C)CCC5(C(=O)O)CCC34C)C2(C)C=O)C(O)C(O)C1O,train,84
COC(=O)C1OC(Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O,train,25
COC(=O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O,train,58
COC(=O)C1OC=C2C(OC(C)=O)CC3C4(C)CCC5C(C)(C)CCCC5(C)C4CC(O)C3(C)C21,test,4
COC(=O)C=C(C)CCC1(C)C(C)CCC2(C)C(C(=O)O)=CCCC21,train,2
COC(=O)C=C(C)CCC=C(C)CCC(O)C(C)(C)O,test,1
COC(=O)C=C(C)OP(=O)(OC)OC,train,4
COC(=O)C=C(c1ccc(OCC(=O)OC)c(OC)c1)c1c(O)c(O)c(C(CC(=O)OC)c2ccc(OCC(=O)OC)c(OC)c2)c(O)c1O,train,34
COC(=O)C=C(c1ccc(OCCc2ccc(OC)cc2)c(OC)c1)c1c(O)c(O)c2ccccc2c1O,train,25
COC(=O)C=CC(=O)OCCn1c(O)ccc1O,train,8
COC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O,train,8
COC(=O)C=CC(C)=CCC(O)C(C)=CCCC(C)C(C)O,train,10
COC(=O)C=CC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,2
COC(=O)C=CC(O)C(O)CCC(C)=CC1C=C(C)C(C)C2C(CC(C)C)NC(=O)C12O,train,38
COC(=O)C=CC12COC(C)(C)C1C(O)C(OC(C)=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321,train,20
COC(=O)C=CC=CC(=O)OC1C=C2COC(=O)C2(O)C2(C)CCCC(C)(C)C12,train,3
COC(=O)C=CCCC=CC(OC)C(O)C(C)C(O)C(C)=CC(C)C(=O)CCCC(CC(N)=O)CC(=O)O,train,3
COC(=O)C=CCCC=CC(OC)C(O)C(C)C=C(C)C(O)C(C)C(=O)CCCC(CC(N)=O)CC(=O)OC,val,6
COC(=O)C=Cc1cc(OC)c(OC)c(OC)c1,train,38
COC(=O)C=Cc1cc(S(=O)(=O)NC2CC2)ccc1OC,test,5
COC(=O)C=Cc1ccc(O)c(O)c1,test,4
COC(=O)C=Cc1ccc(O)cc1,test,5
COC(=O)C=Cc1ccc(OC)c(OC)c1OC,train,3
COC(=O)C=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,4
COC(=O)C=Cc1ccc2c(c1)C=CC(C)(C)O2,val,1
COC(=O)C=Cc1cccc(N(Cc2ccc(-c3ccc(N(C)C)cc3)cc2)C(=O)C2CCCCC2)c1,train,5
COC(=O)C=Cc1cccc(NS(C)(=O)=O)c1,train,4
COC(=O)C=Cc1ccccc1,train,4
COC(=O)CC(C)(O)CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,10
COC(=O)CC(C)=O,train,2
COC(=O)CC(C)C,train,2
COC(=O)CC(C)CCC=C(C)C,train,2
COC(=O)CC(C1=C2OC(=O)C(C(=O)CC(C)C)C(=O)C2(CC=C(C)C)CC(CC=C(C)C)C1(C)C)c1ccccc1,train,3
COC(=O)CC(CC(=O)OC)c1ccc(OC)c(OC)c1,train,3
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,16
COC(=O)CC(N)c1ccccc1F,train,1
COC(=O)CC(NC(=O)C(C)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)C(=O)CF,train,16
COC(=O)CC(NC(=O)C(NC(=O)C(N=C1NCC(=O)N2CCC(C)(C)C2C(=O)NC(C(C)C)C(=O)NC1C(C)(C)C)C(C)(C)C)C(C)c1ccccc1)c1nccs1,train,2
COC(=O)CC(NC(=O)C(NC(=O)C(N=C1NCC(=O)N2CCC(C)C2C(=O)NC(C(C)C)C(=O)NC1C(C)(C)C)C(C)(C)C)C(C)c1ccccc1)c1nccs1,val,1
COC(=O)CC(NC(=O)C(NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1,train,24
COC(=O)CC(NC(=O)C1CC(C)CCC1C(C)C)C(=O)OC,train,3
COC(=O)CC(NC(=O)OC(C)(C)C)C(=O)CF,train,3
COC(=O)CC(NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)OC,train,7
COC(=O)CC(O)(CC(=O)O)C(=O)O,train,6
COC(=O)CC(O)(CC(=O)O)C(=O)OC,test,6
COC(=O)CC(O)(CCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4,train,67
COC(=O)CC(O)(CCCC(C)(C)O)C(=O)OC1C(OC)=CC23CCCN2CCc2cc4c(cc2C13)OCO4,train,107
COC(=O)CC(O)C1OC(c2ccccc2)C(O)C1O,train,23
COC(=O)CC(O)CC(O)C=Cc1c(C)ccc2c1C(O)CC(C)C2,train,8
COC(=O)CC(O)CC(O)C=Cc1c(C)ccc2c1C(OC(C)=O)CC(C)C2,train,1
COC(=O)CC(OC(=O)C=Cc1cc(OC)c(O)c(OC)c1)C(=O)O,val,5
COC(=O)CC(OC(=O)C=Cc1cc(OC)c(O)c(OC)c1)C(=O)OC,train,2
COC(=O)CC(c1cc(OC)c(OC)c(OC)c1)c1c(O)cc(C)n(CCc2c[nH]c3ccccc23)c1=O,train,59
COC(=O)CC(c1cc2cc(OC)ccc2[nH]c1=O)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12,train,37
COC(=O)CC(c1ccc(-c2ccc(C(=O)O)cc2)o1)c1c(O)[nH]c(C)cc1=O,train,33
COC(=O)CC(c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O,test,53
COC(=O)CC(c1ccc(OCCc2ccc3c(c2)CCO3)c(OC)c1)c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12,test,52
COC(=O)CC(c1ccc(OCc2nccn2C)cc1)c1oc(CN2CCN(C=O)CC2)cc(=O)c1O,train,51
COC(=O)CC(c1ccc2c(c1)OCCO2)c1oc(CN2CCc3cc(OC)c(OC)cc3C2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O,train,63
COC(=O)CC(c1cccc(OC)c1OCCc1ccc2c(c1)CCO2)c1c(O)c(O)c(O)c2c(=O)cc(-c3ccccc3)oc12,train,51
COC(=O)CC(c1ccccc1)c1c(O)cc(C)oc1=O,val,13
COC(=O)CC(c1cccnc1)c1c(Cc2ccc(OC)cc2)[nH][nH]c1=O,train,52
COC(=O)CC(c1coc2ccc(Cl)cc2c1=O)c1c(O)ccc2c(=O)c(-c3ccc(O)cc3)coc12,train,15
COC(=O)CC(c1oc(CN2CCc3cc(OC)c(OC)cc3C2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O)c1ccnc2ccccc12,train,55
COC(=O)CC(c1oc(CN2CCc3cc(OC)c(OC)cc3C2c2cc(OC)c(OC)c(OC)c2)cc(=O)c1O)c1coc2ccccc2c1=O,test,47
COC(=O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)C1=CCOC(=O)C=Cc1ccc(O)c(OC)c1,train,32
COC(=O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)C1=CCOC(=O)C=Cc1ccc(O)cc1,train,48
COC(=O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)C1=CCOC(=O)C=Cc1ccccc1,train,46
COC(=O)CC1C(C(=O)OC)=COC(OC2OC(CO)C(O)C(O)C2O)C1=CCOC(=O)C=Cc1ccccc1,train,23
COC(=O)CC1C(C)(C)C(=O)C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,train,9
COC(=O)CC1C(C)(C)C(=O)C2CC3C4=CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,train,3
COC(=O)CC1C(C)(C)C(O)C2CC3=C4C=C(OC)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,train,10
COC(=O)CC1C(C)(C)C(O)C2CC3=C4CC(O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,train,3
COC(=O)CC1C(C)(C)C(OC(=O)C(C)C)C2(O)C(=O)C1(C)C1CCC3(C)C(c4ccoc4)OC(=O)CC3C13OC23,val,1
COC(=O)CC1C(C)(C)C(OC(=O)C(C)C)C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,train,11
COC(=O)CC1C(C)(C)C(OC(=O)c2ccccc2)C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,train,6
COC(=O)CC1C(C)(C)C(OC(=O)c2cccnc2)C2(O)C(OC(=O)C(C)C)C34OC2(O)C1(C)C3CCC1(C)C4=CC(=O)OC1c1ccoc1,train,1
COC(=O)CC1C(C)(C)C(OC(C)=O)C2(O)C(OC(=O)C(C)C)C34OC2(O)C1(C)C3CCC1(C)C4=CC(=O)OC1c1ccoc1,train,1
COC(=O)CC1C(C)(C)C(OC(C)=O)C2C(OC(C)=O)C34OC2(O)C1(C)C3CCC1(C)C4=CC(=O)OC1c1ccoc1,train,1
COC(=O)CC1C(C)(C)C(OC(C)=O)C2CC3=C4CC(=O)OC(c5ccoc5)C4(C)CCC3C1(C)C2=O,train,3
COC(=O)CC1C2(C)C(=O)C3CC4(OC3(O)C1(C)C)C1=CC(=O)OC(c3ccoc3)C1(C)CCC42,train,3
COC(=O)CC1C2(C)C3=C(C)C(c4ccoc4)CC3OC2C(O)C2C(C)(C(=O)OC)C=CC(=O)C21C,train,10
COC(=O)CC1C2(C)C3=C(C)C(c4ccoc4)CC3OC2C(OC(C)=O)C2C(C)(C(=O)OC)C=CC(=O)C21C,test,13
COC(=O)CC1C2(C)CC3(O)C(O)(C2O)C2OC4(C(C)C)OC25C2=CC(=O)OC(c6ccoc6)C2(C)C(OC(C)=O)C(OC(C)=O)C5(O4)C13C,train,1
COC(=O)CC1C2(C)CC3(O)C(O)(C2OC(=O)c2ccccc2)C2OC4(C(C)C)OC25C2=CC(=O)OC(c6ccoc6)C2(C)C(OC(C)=O)CC5(O4)C13C,train,1
COC(=O)CC1C2(C)CC34OC5(C)OC6(C7C(=C(OC)C(C)C)C(=O)OC(c8ccoc8)C7(C)C(OC(=O)C(C)C)C(OC)C6(O5)C13C)C(OC)C4(OC)C2OC(C)=O,train,3
COC(=O)CC1C2(C)CC34OC5(C)OC6(C7C(C(=O)C(C)C)C(=O)OC(c8ccoc8)C7(C)C(OC(C)=O)C(OC(C)=O)C6(O5)C13C)C(OC(C)=O)C4(O)C2OC(=O)C(C)C,val,10
COC(=O)CC1C=C2C(=O)c3cccc(O)c3C(=O)C2C(C)O1,train,15
COC(=O)CC1CC(c2ccc(O)cc2)=NO1,train,5
COC(=O)CC1CC2(C(=O)c3c(O)cccc3C2(O)C(=O)OC)C(C)O1,train,19
COC(=O)CC1CC2(O)C(=O)c3c(O)cccc3C(=O)C2(O)C(C)O1,val,21
COC(=O)CC1CC2(OC)C(=O)c3cccc(O)c3C(=O)C2(O)C(C)O1,val,4
COC(=O)CC1CC2(SC34CC(CC(=O)OC)OC(C)C3(O)C(=O)c3c(O)cccc3C4=O)C(=O)c3cccc(O)c3C(=O)C2(O)C(C)O1,train,5
COC(=O)CC1CC23OC2(C(=O)c2c(O)cccc2C3=O)C(C)O1,train,13
COC(=O)CC1CCC(c2ccc(-c3nc(C(N)=O)c(C)nc3C)cc2)CC1,train,8
COC(=O)CC1Cc2cc3c(c(O)c2C(C)O1)C(=O)C1=C2C(=O)c4c(O)c5c(c(O)c4C(=O)C2C3(OC(C)=O)C1)C1OC(=O)CC1OC5C,train,1
COC(=O)CC1Cc2cc3c(c(O)c2C(C)O1)C(=O)C1=c2c(c(O)c4c(O)c(=CC(O)CC(=O)O)c(O)c(O)c4c2O)C3(OC(C)=O)C1,train,3
COC(=O)CC1Cc2cc3c(c(O)c2C(C)O1)C(=O)C1=c2c(c(O)c4c(O)c5c(c(O)c4c2O)C(C)OC(CC(=O)O)C=5)C3(OC(C)=O)C1,train,3
COC(=O)CC1Cc2cc3c(c(O)c2C(C)O1)C(O)C1=CC3(OC(C)=O)c2c1c(O)c1c(O)c3c(c(O)c1c2O)CC(CC(=O)O)OC3C,train,1
COC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C(=O)O)c2C)-n2c(C)nnc21,test,8
COC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21,train,3
COC(=O)CC1N=C(c2ccc(Cl)cc2)c2c(sc(CO)c2C)-n2c(C)nnc21,train,8
COC(=O)CC1Sc2ccc(C(F)(F)F)cc2NC1=O,val,5
COC(=O)CC1c2cccc(F)c2NC(=O)N1c1cc(C(F)(F)F)ccc1OC,val,4
COC(=O)CC1c2cccnc2Oc2ccc3c(c21)OC(=Cc1ccc(OC)c(O)c1)C3=O,train,15
COC(=O)CCC(=O)CCCCCC(C)C(C)O,train,4
COC(=O)CCC(=O)CN,test,5
COC(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)Cc1ccccc1,train,1
COC(=O)CCC(=O)NCCCCCN(O)C(=O)Cc1ccccc1,train,1
COC(=O)CCC(=O)OCC1(C)CCCC2(C)C1CCC13C=CC(C)(CCC12)C3,train,2
COC(=O)CCC(C)=CCc1c(O)c2c(c(C)c1OC)COC2=O,train,2
COC(=O)CCC(C)C1CC(O)C2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,val,2
COC(=O)CCC(C)C1CC=C2C3=CCC4CC(OC(=O)OC)CCC4(C)C3CC(=O)C21C,train,4
COC(=O)CCC(C)C1CCC2(O)C3C(O)CC4CC(O)CCC4(C)C3CCC12C,train,2
COC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,15
COC(=O)CCC(C)C1CCC2C3C(OC(C)=O)C(OC(C)=O)C4CC(OC(C)=O)CCC4(C)C3CCC12C,train,1
COC(=O)CCC(C)C1CCC2C3C(OC(C)=O)CC4CC(=O)C(OC(C)=O)CC4(C)C3CC(OC(C)=O)C12C,train,1
COC(=O)CCC(C)C1CCC2C3C(OC(C)=O)CC4CC(O)CCC4(C)C3CC(=O)C12C,train,1
COC(=O)CCC(C)C1CCC2C3CC(=O)C4CC(=O)CCC4(C)C3CCC12C,train,1
COC(=O)CCC(C)C1CCC2C3CCC4C=CCCC4(C)C3CC(O)C12C,train,3
COC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,val,8
COC(=O)CCC(N)C(=O)O,train,1
COC(=O)CCC(NC(=O)C(CC(=O)OC)NC(=O)OCc1ccccc1)C(=O)NC(C(=O)NC(CC(=O)OC)C(=O)CF)C(C)C,train,6
COC(=O)CCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)OC)C(=O)CF,train,10
COC(=O)CCC(NC(=O)NCCc1c[nH]c2ccc(Cl)cc12)C(=O)OC,test,14
COC(=O)CCC1(C(=O)OC)CC2(CC2)N=N1,train,3
COC(=O)CCC1(C)C(C(C)(C)O)C(O)CC2(C)Oc3c(C)c4c(c(OC)c3CC21)C(=O)OC4,test,5
COC(=O)CCC1(C)C(C)=CC(=O)C23COCC2CCCC13,train,4
COC(=O)CCC1N=C(c2ccccn2)c2cc(Br)ccc2NC1=O,train,5
COC(=O)CCCC(=O)Cl,train,2
COC(=O)CCCC(=O)O,train,7
COC(=O)CCCC(N)C(=O)OC,train,1
COC(=O)CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O,train,12
COC(=O)CCCCC(=O)O,train,4
COC(=O)CCCCC(=O)OC,val,2
COC(=O)CCCCC1SCC(NC(=O)c2ccccc2)C1Cl,train,7
COC(=O)CCCCC1SCC2NC(=O)NC21,train,3
COC(=O)CCCCCCCC=CCc1cc(=O)c(C(N)=O)c[nH]1,train,1
COC(=O)CCCCCCCCC(=O)O,train,1
COC(=O)CCCCCCCCC(=O)OC,train,2
COC(=O)CCCCCCCCC(=O)OC1CC(C)(C)N(C)C(C)(C)C1,train,16
COC(=O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,12
COC(=O)CCCN,val,5
COC(=O)CCCN=C(N)N,train,1
COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,train,13
COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,train,19
COC(=O)CCCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,train,20
COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,15
COC(=O)CCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,train,13
COC(=O)CCCNC(=O)c1ccc(OCC2CCOCC2)nc1,train,3
COC(=O)CCNC(=O)C(C)Sc1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)c(F)cc1Cl,val,9
COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(C(C)(C)C)cc1,train,14
COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(Cl)cc1,train,19
COC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1ccc(OC)cc1,val,14
COC(=O)CCNC(=O)C(CCSC)NC(=O)c1nc(SC)ncc1Cl,train,10
COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)c1ccc(C)cc1,train,21
COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,13
COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,test,10
COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(OC)cc1,train,15
COC(=O)CCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl,train,4
COC(=O)CCS(=O)(=O)NCC(c1ccco1)S(=O)(=O)c1ccc(C)cc1,train,5
COC(=O)CCc1c[n+]2c(c3[nH]c4ccccc4c13)CC1C(C(=O)OC)=COC(C)C1C2,train,1
COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,train,4
COC(=O)CCc1cc2ccoc2c(OC)c1OC1OC(CO)C(O)C(O)C1O,train,9
COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,train,9
COC(=O)CCc1sc(Nc2c(C)n[nH]c2C)nc1-c1ccc(OC)cc1,train,5
COC(=O)CN,val,2
COC(=O)CN(c1ccc(CN(c2ccc(OCc3ccc(C)cc3)c(C(=O)OC)c2)S(=O)(=O)Cc2ccccc2)cc1)S(C)(=O)=O,train,14
COC(=O)CN1C(=O)C2(c3ccccc31)c1c(c3ccccc3oc1=O)OC(=N)C2C#N,train,8
COC(=O)CN1C(=O)N(c2ccc(C)c(F)c2)c2ncccc2S1(=O)=O,test,5
COC(=O)CN1CCn2c3c(c4cc(C)ccc42)CCCC31,train,14
COC(=O)CN1Cc2[nH]c3ccccc3c2CC1C(=O)OC,train,3
COC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C(C)(C)C)cc1,train,14
COC(=O)CNC(=O)CN(c1ccc(OC)cc1OC)S(=O)(=O)c1ccccc1,test,4
COC(=O)CNC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OC,train,5
COC(=O)CNC(=O)c1ccc(Cl)c(Cl)c1,train,6
COC(=O)CNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,train,6
COC(=O)CNC(=O)c1ccc(Cl)cc1,train,5
COC(=O)CNC(=O)c1ccc(Cl)cc1Cl,train,2
COC(=O)CNC(=O)c1ccc(NC(C)=O)cc1,train,7
COC(=O)CNC(=O)c1ccc(OC)c(OC)c1,train,2
COC(=O)CNC(=O)c1ccc([N+](=O)[O-])cc1Cl,train,5
COC(=O)CNC(=O)c1cccc(Cl)c1,val,3
COC(=O)CNC(=O)c1cccc(OC)c1,train,4
COC(=O)CNC(=O)c1ccccc1,train,13
COC(=O)CNC(=O)c1csc(-c2cc3ccccc3n2C)n1,train,5
COC(=O)COc1c(OC)cccc1C1CC(=O)Oc2ccc3c(c21)OC(=Cc1ccc(OC)c(OC)c1OC)C3=O,train,50
COC(=O)COc1cc(C)c2c(c1)OC1(CC2c2ccccc2)CC(C)(C)NC(=O)N1,train,3
COC(=O)COc1ccc(Cl)cc1Cl,train,4
COC(=O)COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC,test,7
COC(=O)COc1ccc(OC)c(NC(=O)c2cc(=O)n(C)c(=O)n2C)c1,val,4
COC(=O)COc1ccc2c(=O)c(Oc3ccccc3)c(C)oc2c1,train,20
COC(=O)COc1ccc2c(c1)OC(=Cc1ccc(OC)cc1)C2=O,test,2
COC(=O)CSC1CCN(C(=O)c2ccc3ccccc3n2)C1,train,5
COC(=O)CSc1nc(N2CCOCC2)c2ccccc2n1,train,5
COC(=O)CSc1nnc(-c2ccccc2)c2sc(C)nc12,val,4
COC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1,val,14
COC(=O)Cc1c(C(=O)OC2C(OC(=O)c3cc(O)c(O)c(O)c3)OC(COC(=O)c3cc(O)c(O)c(O)c3)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O,train,22
COC(=O)Cc1c(C)[nH]c(N)nc1=O,train,10
COC(=O)Cc1c(C)c2ccc3c(c2oc1=O)CN(Cc1ccco1)CO3,train,20
COC(=O)Cc1c[nH]c2ccccc12,train,27
COC(=O)Cc1ccc(C(C)(C)C)cc1,train,1
COC(=O)Cc1ccc(CN2CCN(C(=O)OC(C)(C)C)C(C)C2)cc1,train,5
COC(=O)Cc1ccc(O)cc1,val,5
COC(=O)Cc1cccc2ccccc12,test,3
COC(=O)Cc1ccccc1,train,2
COC(=O)Cn1c(C)cc(=O)n2nc(-c3ccccc3Cl)nc12,train,5
COC(=O)Cn1cnc2c1c(=O)[nH]c(=O)n2C,train,4
COC(=O)N(C(=O)N1COC2(C(=O)OC)Cc3cc(Cl)ccc3C2=N1)c1ccc(OC(F)(F)F)cc1,train,35
COC(=O)N(C)c1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N,train,4
COC(=O)N(CC(=O)O)Cc1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1,train,9
COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1,train,36
COC(=O)N1CCCC(Nc2nnn(C)n2)c2cc(C)cc(C)c21,train,10
COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)C(CN2CCCC2)C1,train,3
COC(=O)N1CCN(Cc2cccc(NC(=O)Nc3ccc(C)nc3)c2F)CC1,train,17
COC(=O)N1CCc2ccc(Br)cc2C1C(=O)NCCCN1CCCC1=O,train,12
COC(=O)N1CCc2ccc(NC(=O)NC3CCOCC3)cc2C1,train,12
COC(=O)N1c2c(OC)cccc2C23C4CN5C(=O)CCC(CCC12C(=O)OC)(CC4=O)C53,train,1
COC(=O)N1c2c(OC)cccc2C23CCN4C5CC(O)C6(CCC12C(O)(C(=O)OC)C6O5)C43,train,2
COC(=O)N1c2c(OC)cccc2C23CCN4C5CC(OC)C6(CCC12C(O)(C(=O)OC)C6O5)C43,train,1
COC(=O)N1c2c(OC)cccc2C23CCN4CCC(O)C(C(=O)OC)(CCC2C1(O)C(=O)OC)C43,val,1
COC(=O)N1c2c(ccc(OC)c2OC)C23C4C(=O)N5CCCC6(CCC12C(O)(C6)C4=O)C53,train,1
COC(=O)N1c2c(ccc(OC)c2OC)C23C4CN5CC=CC(CCC12C(=O)OC)(CC4=O)C53,train,1
COC(=O)N1c2c(ccc(OC)c2OC)C23C4OC(=O)C5(O)CC6(CCCN(C4=O)C62)CCC153,val,1
COC(=O)N1c2c(ccc3c2OCO3)C23C4C(=O)N5CCCC6(CCC12C(O)(C6)C4=O)C53,train,1
COC(=O)N1c2c(ccc3c2OCO3)C23C4CN5CCCC6(CCC12C(O)(C6)OC4=O)C53,val,1
COC(=O)N1c2c(ccc3c2OCO3)C23CCN4CC5OC(=O)C(CCC2C1(O)C(=O)OC)(C5O)C43,train,1
COC(=O)N1c2cc(OC)c(OC)cc2C23CCN4CC=CC45CCC12C(C5)C(=O)O3,val,1
COC(=O)N1c2ccc(OC)cc2C23CCN4C(=O)C=CC45CCC12C(C5)C(=O)O3,test,1
COC(=O)N1c2ccc(OC)cc2C23CCN4C(=O)C=CC45CCC12C3C5,train,1
COC(=O)N1c2ccc(OC)cc2C23CCN4CC=CC45CCC12C(C5)C(=O)O3,train,1
COC(=O)N=NC=C1C=[N+]([O-])c2ccccc2N1O,train,21
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,train,30
COC(=O)NC(C(=O)N1CC2(CC2)CC1c1nc(-c2ccc3c(c2)C(F)(F)c2cc(-c4ccc5[nH]c(C6C7CCC(C7)N6C(=O)C(NC(=O)OC)C(C)C)nc5c4)ccc2-3)c[nH]1)C(C)C,train,9
COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccc(C2CCC(c3ccc(NC(=O)C4CCCN4C(=O)C(NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C,train,2
COC(=O)NC(C(=O)N1CCCC1c1nc(-c2ccc(-c3ccc(-c4c[nH]c(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)n4)cc3)cc2)c[nH]1)C(C)C,train,15
COC(=O)NC(C(=O)N1CCCC1c1nc(-c2ccc3c(c2)OC(c2ccccc2)n2c-3cc3cc(-c4c[nH]c(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)n4)ccc32)c[nH]1)C(C)C,train,3
COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C,train,36
COC(=O)NC(C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1,test,9
COC(=O)NC(C)CNc1nccc(-c2cn(C(C)C)nc2I)n1,train,7
COC(=O)NC(CCc1ccccc1)C(=O)O,train,4
COC(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccc(NS(=O)(=O)O)cc1)c1csc(-c2cccs2)n1,train,8
COC(=O)NCCCCNC(=O)C1=NOC2(C=C(Br)C(OC)=C(Br)C2O)C1,val,1
COC(=O)NCCOC(c1cccc(Cl)c1)C1CCCNC1,val,5
COC(=O)NCCc1cc(OC)c(OC)cc1NC(=O)c1ccc(OC)c(OC)c1,train,7
COC(=O)NCc1cc(C(C)=NOCc2cccc(C)n2)ccc1Cl,train,9
COC(=O)NN=Cc1c[n+]([O-])c2ccccc2[n+]1[O-],train,10
COC(=O)NNC(=O)c1nc(SCc2ccc(F)cc2)ncc1Br,train,5
COC(=O)NS(=O)(=O)c1ccc(N)cc1,train,10
COC(=O)Nc1c(C(=O)OC)cc(OC)c(OC)c1OC,train,3
COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N,train,8
COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncccc23)nc1N,train,9
COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1,val,6
COC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1,train,1
COC(=O)Nc1cccc(N)c1,train,9
COC(=O)Nc1cccc(N)c1C,train,16
COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,train,16
COC(=O)Nc1ccccc1,train,15
COC(=O)Nc1coc(C(=O)Nc2coc(C(=O)NCCc3ccc(O)cc3)c2)c1,train,1
COC(=O)Nc1n[nH]c(SCc2cccc(C(F)(F)F)c2)n1,train,5
COC(=O)Nc1nc2cc(C(=O)c3ccc(F)cc3)ccc2[nH]1,train,66
COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1,train,58
COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,train,12
COC(=O)Nc1nc2cc(S(=O)c3ccccc3)ccc2[nH]1,test,57
COC(=O)Nc1nc2cc(SC(C)C)ccc2[nH]1,test,1
COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1,train,51
COC(=O)Nc1nc2ccccc2[nH]1,train,36
COC(=O)Nc1sc(-c2nc(-c3ccccc3)c(NC(=O)OC)s2)nc1-c1ccccc1,train,8
COC(=O)OC1C=C2C(=CC(=O)OC2(C)C)C(C)C2CC3(C)C(=O)OC4OC(C)C(=O)C(C12C)C43O,train,1
COC(=O)c1[nH]c(=O)[nH]c(=O)c1Br,train,3
COC(=O)c1[nH]c(=O)c2ccccc2c1-c1ccc[nH]1,train,38
COC(=O)c1[nH]c(C)c(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)C2c2ccc(C(C)C)cc2)c1C,train,9
COC(=O)c1[nH]c2cccc(OC)c2c1N,val,2
COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CCN1CCN(c2cccc(C)c2)C(C)C1,train,11
COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1,train,1
COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C,train,6
COC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(C)c(O)c(C=O)c2O)c(C)c1O,train,4
COC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(C)c(O)c(C=O)c2O)c(C)c1OC,val,1
COC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(C)c(O)c(CO)c2O)c(C)c1O,train,1
COC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(C=O)c(O)c(C)c2O)c(C)c1O,train,1
COC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(C=O)c(O)c(C)c2O)c(C)c1OC,train,1
COC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(C=O)c(O)c(C=O)c2O)c(C)c1O,val,1
COC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(C=O)c(O)c(C=O)c2O)c(C)c1OC,train,1
COC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(Cl)c(O)c(C)c2O)c(C)c1OC,train,1
COC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(Cl)c(O)c(C)c2OC)c(C)c1O,val,1
COC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(Cl)c(O)c(C)c2OC)c(C)c1OC,val,1
COC(=O)c1c(C)c(C)c(OC(=O)c2c(C)c(Cl)c(OC)c(C)c2O)c(C)c1O,train,1
COC(=O)c1c(C)c(Cc2c(O)c(C(=O)O)c(C)c3c2C(=O)Oc2c(C)cc(O)c(C=O)c2O3)c(O)c(C)c1O,train,1
COC(=O)c1c(C)c(OC(=O)c2c(C)cc(OC)c(C(=O)O)c2O)c(O)c(C)c1O,train,1
COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(O)c(C)c1O2,train,1
COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2,test,1
COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2,train,12
COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)c(Cl)c(OC)c(C)c1O2,train,2
COC(=O)c1c(C)c2c(c(C)c1O)OC(=O)c1c(C)cc(O)c(C=O)c1O2,train,1
COC(=O)c1c(C)c2c(c(C)c1O)Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2,train,1
COC(=O)c1c(C)c2c(c(Cl)c1O)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2,train,2
COC(=O)c1c(C)c2c(c(Cl)c1O)OC(=O)c1c(cc(O)c(Cl)c1C)O2,train,1
COC(=O)c1c(C)cc(O)c(C)c1O,train,17
COC(=O)c1c(C)cc(O)c(C)c1OC1C(=O)C(C)C(=O)C(O)C1(C)OC,train,36
COC(=O)c1c(C)cc(O)c(C=O)c1O,train,5
COC(=O)c1c(C)cc(O)cc1O,train,30
COC(=O)c1c(C)cc(OC(=O)c2c(C)c(Cl)c(O)c(C)c2O)c(C)c1O,train,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)c(Cl)c(O)c(C)c2O)cc1O,train,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)c(Cl)c(O)c(C=O)c2O)c(C)c1O,train,3
COC(=O)c1c(C)cc(OC(=O)c2c(C)c(Cl)c(O)c(Cl)c2O)cc1O,train,3
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C)c2O)c(C)c1O,train,2
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1O,train,10
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c1OC,test,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)c(CO)c2O)c(C)c1O,train,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(O)cc2O)cc1O,train,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)cc2O)cc1O,train,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)cc2O)cc1OC,val,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)cc2OC)cc1O,val,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)cc2OC)cc1OC,train,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(OC(=O)c4c(C)cc(OC)cc4O)cc3O)cc2O)cc1O,train,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(OC)cc3O)cc2O)cc1OC,train,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(OC)cc3O)cc2OC)cc1O,val,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(OC)cc3O)cc2OC)cc1OC,train,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(OC)cc3OC(C)=O)cc2O)cc1O,train,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC)c(C(=O)O)c2O)c(C)c1O,val,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC)c(C)c2O)c(C)c1O,train,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC)c(CO)c2O)c(C)c1O,train,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC)cc2O)c(C)c1O,train,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC)cc2O)cc1O,train,1
COC(=O)c1c(C)cc(OC(=O)c2c(C)cc(OC)cc2OC)cc1OC1OC(CO)C(O)C(O)C1O,train,11
COC(=O)c1c(C)cc(OC)c2c1oc1cc(OC)c(C(=O)O)c(C)c12,train,1
COC(=O)c1c(C)cc(OC)cc1OC,val,1
COC(=O)c1c(C)cc(OC2=C(C)C(=O)C(O)C(C)(OC)C2O)c(C)c1O,val,23
COC(=O)c1c(C)cc2c(c1O)C1(O)C(=O)c3cc4c(c(O)c3C(=O)C1(OC)CC2)C(=O)CC(=NC1OC(C)C(O)C(O)C1OC)C4=O,train,3
COC(=O)c1c(C)cc2c(c1O)C1(O)C(=O)c3cc4c(c(O)c3C(=O)C1(OC)CC2)C(=O)CC(=NC1OC(C)C(OC2CCC(N(C)C)C(C)O2)C(O)C1OC)C4=O,test,2
COC(=O)c1c(C)n(CCOc2ccc(F)cc2)c2ccc(O)cc12,train,4
COC(=O)c1c(C)n(Cc2ccc3c(c2)OCO3)c2ccc(O)cc12,train,2
COC(=O)c1c(C)nc(C)c(C(=O)OCC(C)C)c1-c1ccccc1N=O,train,5
COC(=O)c1c(C)nc(C)c2c(=O)[nH]c3cc(OC)c(OC)cc3c12,train,4
COC(=O)c1c(C)oc2ccc(N(C(=O)C3CCCCC3)S(=O)(=O)c3cccs3)cc12,train,5
COC(=O)c1c(CC=C(C)C)c(OC2OC(CO)C(O)C(O)C2O)c2ccccc2c1OC1OC(CO)C(O)C(O)C1O,train,28
COC(=O)c1c(CCCCCCCC(=O)O)cccc1OC,train,2
COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,train,6
COC(=O)c1c(Cl)c(O)c(C)c2c1Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2,train,1
COC(=O)c1c(Cl)c(OC)c(C)c2c1Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2,train,1
COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,train,25
COC(=O)c1c(NC(=O)CN2CCC3(O)CCCCC3C2c2ccc(O)c(OC)c2)sc2c1CCCC2,train,4
COC(=O)c1c(NC(=O)CN2CCCN(C(C)=O)CC2)sc2c1CCC2,train,6
COC(=O)c1c(NC(=O)c2c(F)c(F)c(F)c(F)c2F)sc2c1CCCCC2,train,1
COC(=O)c1c(NC(=O)c2cc(C)no2)sc2c1CC(C)(C)NC2(C)C,train,4
COC(=O)c1c(NC(=O)c2cc3ccccc3oc2=O)sc2c1CCN(Cc1ccccc1)C2,train,1
COC(=O)c1c(NC(=O)c2nc3ccccc3s2)sc2c1CCN(C(C)C)C2,train,4
COC(=O)c1c(NC2CCCCC2)c2cccc(Cl)c2[nH]c1=O,train,10
COC(=O)c1c(NCCN2CCCc3ccccc32)c2cc(F)ccc2[nH]c1=O,test,10
COC(=O)c1c(O)c(C)cc2oc3cccc(O)c3c(=O)c12,train,1
COC(=O)c1c(O)c(O)cc2oc3c(c(=O)c12)COC(C)(O)C3,train,11
COC(=O)c1c(O)cc(C)cc1Oc1c(OC)cc(O)cc1C(=O)O,train,14
COC(=O)c1c(O)cc(O)c(C)c1C,train,2
COC(=O)c1c(O)cc(O)cc1O,train,3
COC(=O)c1c(O)cc2c(c1C)C(=O)c1c(O)cccc1C2=O,train,5
COC(=O)c1c(O)cc2c(c1C)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,val,1
COC(=O)c1c(O)cc2c(c1C)Oc1cc(O)c(Cl)c(C)c1C(=O)O2,train,1
COC(=O)c1c(O)cc2oc3c(C(=O)O)c(C)cc(O)c3c2c1C,train,1
COC(=O)c1c(O)cc2oc3cc(OC)cc(C)c3c2c1C,train,1
COC(=O)c1c(OC)c(=O)c(C(=O)O)cn1CC(OC)OC,train,5
COC(=O)c1c(OC)cc(C)c2c1Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O,train,1
COC(=O)c1c(OC)cc2c(c1C)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,train,17
COC(=O)c1c(OC)cc2cc3c(c(O)c2c1C)C(=O)c1c(O)cc(OC)cc1C3=O,train,1
COC(=O)c1c(OC)cc2oc3c(C(=O)O)c(C)cc(OC)c3c2c1C,train,8
COC(=O)c1c(OC)cc2oc3cc(OC)cc(C)c3c2c1C,train,1
COC(=O)c1c(OC2OC(C)C(OC)C(OC)C2OC)cc2cc3c(c(O)c2c1C)C(=O)C1(OC)C(=O)C=C(OC)C(O)C1(O)C3=O,train,3
COC(=O)c1c(Oc2c(C)c(Cl)c(OC)c(Cl)c2O)cc(OC)c(Cl)c1C,train,1
COC(=O)c1c(S(C)(=O)=O)[nH]c(-c2ccccc2)nc1=O,train,5
COC(=O)c1c(SCc2ccccc2Cl)[nH]c2ccccc2c1=O,train,10
COC(=O)c1c2c(c(OC)c3c1CCC(C)(C)O3)OC(C)(C)CC2,val,9
COC(=O)c1c2c(c3ccccc3c1O)OC(C)(C)C=C2,val,28
COC(=O)c1c[nH]c2ccccc12,train,7
COC(=O)c1cc(-c2c(C)noc2C)cc2[nH]c(C3CC3)nc12,train,10
COC(=O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1,train,3
COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)O)c1,val,5
COC(=O)c1cc(C(C)O)cc2cnc3ccccc3c12,train,1
COC(=O)c1cc(C(F)(F)F)nc(SCc2cccs2)c1C#N,train,4
COC(=O)c1cc(CN2CCN(C(=N)N)CC2)cc(C(=O)N2CCN(C(=O)c3ccc(C(=N)N)cc3)CC2)c1,train,7
COC(=O)c1cc(CNC(C)c2nc(-c3ccccc3)c[nH]2)ccc1OC,train,17
COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1,train,5
COC(=O)c1cc(N)nc(Cl)c1I,val,5
COC(=O)c1cc(NC(=O)CN2CCc3cc4c(cc3C2)OCCCO4)cc(C(=O)OC)c1,train,1
COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1,train,24
COC(=O)c1cc(O)c(O)c(O)c1,train,9
COC(=O)c1cc(O)c2c(c1)C(=O)c1cc(OC)cc(O)c1C2=O,train,1
COC(=O)c1cc(O)cc(O)c1,train,5
COC(=O)c1cc(O)cc(O)c1C(=O)c1c(O)c(Cl)c(C)c(Cl)c1OC,train,17
COC(=O)c1cc(O)cc(O)c1C(=O)c1c(O)cc(C)cc1O,train,29
COC(=O)c1cc(O)cc(O)c1Oc1c(Cl)c(C)c(Cl)c(OC)c1C(=O)O,train,12
COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1O,train,43
COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC,train,17
COC(=O)c1cc(O)cc(OC)c1C(=O)c1c(O)cc(CO)cc1O,val,1
COC(=O)c1cc(O)cc(OC)c1Oc1c(Cl)c(C)c(Cl)c(O)c1C(=O)O,train,23
COC(=O)c1cc(O)cc(OC)c1Oc1c(Cl)c(C)c(Cl)c(O)c1C(=O)OC,train,30
COC(=O)c1cc(O)cc(OC)c1Oc1c(Cl)c(C)cc(O)c1C(=O)O,train,7
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)c(Cl)c(O)c1C(=O)O,train,6
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(=O)O,val,34
COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(=O)OC,val,24
COC(=O)c1cc(O)cc2oc3cc(C)cc(O)c3c(=O)c12,train,7
COC(=O)c1cc(OC)c(C)c2c1Oc1c(C=O)c(O)cc(C)c1C(=O)O2,train,1
COC(=O)c1cc(OC)c(O)c(OC)c1,val,30
COC(=O)c1cc(OC)c(OC)c(OC)c1NC(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12,train,7
COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1cc2c(cc1C)n(C)c(=O)n2C,train,6
COC(=O)c1cc(OC)c(OC)c(OC)c1NS(=O)(=O)c1ccc2oc3ccccc3c2c1,train,6
COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1(C)Cc2cc(Cl)ccc2C(=O)O1,val,5
COC(=O)c1cc(OC)c(OC)cc1NC(=O)NCCc1c[nH]c2ccc(OC)cc12,train,15
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1c[nH]c2ccccc12,train,6
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(OC)c1,train,5
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1ccoc1COc1ccccc1,test,4
COC(=O)c1cc(OC)c(OC2OC(C)C(O)C(O)C2O)c(OC)c1,train,4
COC(=O)c1cc(OC)cc(O)c1C(=O)c1c(O)cc(C)cc1O,train,61
COC(=O)c1cc(OC)cc(O)c1Oc1cc(C)cc(O)c1C(=O)O,train,7
COC(=O)c1cc(OC)cc(O)c1Oc1cc(C)cc(O)c1C(=O)OC,train,5
COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(O)cc(C)cc1O,train,16
COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(OC)cc2c(c1O)C1CCC(O)C(C)(O2)O1,test,5
COC(=O)c1cc(OC)cc(OC)c1C(=O)c1c(OC)cc2c(c1O)C1CCCC(C)(O2)O1,test,5
COC(=O)c1cc(OC)cc(OC)c1C(=O)c1coc(CC(C)OC)c(OC)c1=O,train,9
COC(=O)c1cc(OCC(=O)Nc2ccc(Br)cc2)c2cc(C)ccc2n1,train,15
COC(=O)c1cc(OS(=O)(=O)O)cc(OC)c1C(=O)c1c(O)cc(C)cc1OC,train,5
COC(=O)c1cc(S(=O)(=O)N2CCCC2C(=O)Nc2cccc3c2CCCC3)cn1C,train,15
COC(=O)c1cc2[nH]ncc2cc1I,train,5
COC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccnc(N)n2)n1,train,10
COC(=O)c1cc2c([nH]c3ccccc32)c(C)n1,train,6
COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)OC1(C=C2C(=O)c4c(O)cc(OC)c(O)c4C(=O)C2O1)CC3,test,2
COC(=O)c1cc2cc3c(c(O)c2c(=O)o1)OC1(C=C2C(=O)c4c(OC)cc(OC)c(O)c4C(=O)C2O1)CC3,val,1
COC(=O)c1cc2ccc(=O)oc2cc1OC(=O)C(C)C,train,3
COC(=O)c1ccc(C(=O)N2CC(OCC(F)(F)F)C2)cc1,train,5
COC(=O)c1ccc(C(=O)NCC#CCOc2ccccc2OC)cc1,val,12
COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3c(C)ccc(F)c23)cc1,train,7
COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OC)cc23)cc1,test,7
COC(=O)c1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1,train,8
COC(=O)c1ccc(C(=O)Nc2ccc(-c3ccc(C(=O)Nc4cccc5cccc(S(=O)(=O)O)c45)cc3)cc2)cc1,train,5
COC(=O)c1ccc(C(=O)OC)c(C(=O)OC)c1,train,2
COC(=O)c1ccc(C(=O)OC)c(NC(=O)Cc2ccc(OC)cc2)c1,train,5
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2c(-c3ccccc3)c(-c3ccccc3)n[nH]c2=O)c1,val,10
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc(SC)cc2OC)c1,train,3
COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2ccc3c(c2)OCCO3)c1,train,2
COC(=O)c1ccc(C(=O)OC)cc1,train,4
COC(=O)c1ccc(C)cc1C1=NC(=O)C(C)(C(C)C)N1,train,2
COC(=O)c1ccc(C2C(C(C)=O)C(=O)C(=O)N2CCc2c[nH]c3ccccc23)cc1,train,5
COC(=O)c1ccc(C2CC(=O)Nc3c2cc(Br)c2ccccc32)cc1,train,4
COC(=O)c1ccc(C2c3[nH]c4ccccc4c3CC(C(=O)OC)N2C(=O)CCl)cc1,train,16
COC(=O)c1ccc(C=C2Oc3c(ccc(O)c3CN3CCOCC3)C2=O)cc1,train,16
COC(=O)c1ccc(C=C2Oc3c(ccc4c3C(c3ccco3)CC(=O)O4)C2=O)cc1,train,15
COC(=O)c1ccc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)cc1,train,7
COC(=O)c1ccc(CN(c2cccc(C)c2)S(=O)(=O)c2cccn3c(C)nnc23)o1,train,5
COC(=O)c1ccc(CN2N=C(C(=O)N3CCC(C)CC3)S(=O)(=O)c3ccccc32)o1,test,10
COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,train,53
COC(=O)c1ccc(COc2ccc(-c3nnn(CC(=O)NC(C)(C)C)n3)cc2)cc1,train,10
COC(=O)c1ccc(CSc2nc(C(F)F)cc(C)c2C#N)o1,train,4
COC(=O)c1ccc(CSc2nc3c(=O)[nH]c(C)nc3n2C)cc1,test,5
COC(=O)c1ccc(CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)o2)cc1,train,4
COC(=O)c1ccc(Cn2nc(C3CC3)c3cnn(-c4ccc(F)cc4)c3c2=O)o1,val,5
COC(=O)c1ccc(F)cc1NS(=O)(=O)c1cccc(-c2cnn(Cc3ccccc3)c2)c1,train,1
COC(=O)c1ccc(I)cc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,train,16
COC(=O)c1ccc(N2CCN(C(C)=O)CC2)c(NC(=O)c2ccc(-c3cccc(Cl)c3)o2)c1,train,10
COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=O)c2cccc(OC)c2)c1,train,6
COC(=O)c1ccc(N=C2SC(C(=O)NCCc3ccccc3)CC(=O)N2C)cc1,train,10
COC(=O)c1ccc(NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1,train,7
COC(=O)c1ccc(NC(=O)CCCn2nc(-c3cccc(OC)c3)ccc2=O)cc1,train,13
COC(=O)c1ccc(NC(=O)CNC(=O)C2CCCCC2)c(C)c1,val,15
COC(=O)c1ccc(NC(=O)Cn2cnc3nc(N4CCCC4)ncc3c2=O)cc1,train,11
COC(=O)c1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1,train,8
COC(=O)c1ccc(NC(=O)c2cn(C)c(=O)c3ccccc23)cc1,train,59
COC(=O)c1ccc(NC(=S)NC(=O)c2ccc(Cn3cc(Cl)cn3)o2)cc1,train,5
COC(=O)c1ccc(NC(=S)NN=Cc2cc(OC)c(OC)c(OC)c2)cc1,val,6
COC(=O)c1ccc(Nc2ccnc3c2c(=O)n(C)c(=O)n3C)cc1,train,4
COC(=O)c1ccc(O)c(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1,test,5
COC(=O)c1ccc(O)c(O)c1,train,10
COC(=O)c1ccc(O)c(OC)c1,train,27
COC(=O)c1ccc(O)c([N+](=O)[O-])c1,train,1
COC(=O)c1ccc(O)cc1,val,32
COC(=O)c1ccc(O)cc1O,train,2
COC(=O)c1ccc(OC(=O)CCCCCCC(O)=NO)cc1,train,5
COC(=O)c1ccc(OC(CO)C(O)c2ccc(O)c(OC)c2)c(OC)c1,test,12
COC(=O)c1ccc(OC)c(CN2C=NS(=O)(=O)c3ccc(C)cc32)c1,val,4
COC(=O)c1ccc(OC)c(OC)c1,train,2
COC(=O)c1ccc(OC)c(S(=O)(=O)NC2CCn3nccc3C2)c1,train,10
COC(=O)c1ccc(OC)cc1,train,2
COC(=O)c1ccc(OC)cc1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O,test,22
COC(=O)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1,train,4
COC(=O)c1ccc(OCC(O)CN2CC(C)OC(C)C2)cc1,train,4
COC(=O)c1ccc(OCCN2CCCC(c3nnc(C)s3)C2)c(Cl)c1,train,4
COC(=O)c1ccc(Oc2c[nH]nc2-c2ccc(OCc3ccccc3)cc2O)cc1,train,10
COC(=O)c1ccc(Oc2nc(SC)nc(N(C)C)n2)cc1,val,5
COC(=O)c1ccc(S(=O)(=O)N2CC(n3ccnn3)C2)cc1,train,6
COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2Cc2nc(C3CC3)no2)cc1,train,9
COC(=O)c1ccc2[nH]c(C)c(CN3CCc4ccccc4C3)c(=O)c2c1,train,4
COC(=O)c1ccc2[nH]c(C3CCN(c4ncnc5[nH]cc(Cl)c45)CC3)nc2c1,train,10
COC(=O)c1ccc2c(=O)n(-c3ccc(C)c(F)c3)c(N3CCSC3)nc2c1,train,4
COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1,train,17
COC(=O)c1ccc2c(c1)C(=O)C(=Cc1cc(OC)c(OC)c(OC)c1)O2,train,2
COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(O)c(OC)c1)O2,val,4
COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(O)cc1)O2,train,4
COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OC)cc1)O2,train,2
COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OC)cc1OC)O2,test,4
COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OCC(C)C)c(OC)c1)O2,train,2
COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OCCC(C)C)c(OC)c1)O2,train,2
COC(=O)c1ccc2c(c1)C(=O)C(=Cc1ccc(OCCC(C)C)cc1)O2,train,2
COC(=O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1,train,5
COC(=O)c1ccc2ccccc2n1,train,1
COC(=O)c1ccc2ncc(I)n2c1,train,5
COC(=O)c1cccc(C(=O)NC2CCN(C(=O)c3cc(-c4cccs4)[nH]n3)CC2)c1,train,14
COC(=O)c1cccc(C(=O)OC)c1,val,4
COC(=O)c1cccc(C)c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1,train,10
COC(=O)c1cccc(CNC(=O)CN2CCc3ccccc3C2)c1,train,2
COC(=O)c1cccc(CNC(=O)CSc2nnc(N)s2)c1,train,9
COC(=O)c1cccc(NC(=O)NC2CCN(c3ccnc(Nc4ccc(F)cc4)n3)C2)c1,train,16
COC(=O)c1cccc(NC(=O)c2ccccc2[N+](=O)[O-])c1,train,8
COC(=O)c1cccc(NS(=O)(=O)c2ccc(C)cc2)c1,train,4
COC(=O)c1cccc(O)c1,train,15
COC(=O)c1cccc(Oc2ncnc3sc(-c4ccccc4)cc23)c1,train,5
COC(=O)c1cccc2ccccc12,train,1
COC(=O)c1cccc2nc3c(C(=O)O)cccc3nc12,val,1
COC(=O)c1cccc2oc(-c3cccc(OC)c3NC(=O)c3cc(-c4ccccc4)on3)nc12,test,1
COC(=O)c1cccc2oc(-c3cccc4oc(-c5c(C)cccc5O)nc34)nc12,train,2
COC(=O)c1cccc2oc(-c3cccc4oc(-c5ccccc5O)nc34)nc12,train,2
COC(=O)c1cccc2oc3cc(CO)cc(O)c3c(=O)c12,train,1
COC(=O)c1ccccc1,train,5
COC(=O)c1ccccc1-c1c2ccc(=N)cc-2oc2cc(N)ccc12,train,5
COC(=O)c1ccccc1-c1c2ccc(=[N+](C)C)cc-2oc2cc(N(C)C)ccc12,val,5
COC(=O)c1ccccc1C,train,3
COC(=O)c1ccccc1C(=O)N1CCC(n2cc(C3CC3)nn2)C1,train,5
COC(=O)c1ccccc1C(=O)O,train,14
COC(=O)c1ccccc1C(=O)OC,train,15
COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1,train,5
COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,train,33
COC(=O)c1ccccc1N,train,6
COC(=O)c1ccccc1N(C)C(=O)c1nc(SC)ncc1Cl,train,5
COC(=O)c1ccccc1NC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1,train,5
COC(=O)c1ccccc1NC(=O)CN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,train,3
COC(=O)c1ccccc1NC(=O)CSc1[nH]c(=O)cc(C)c1C#N,train,11
COC(=O)c1ccccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccc(C)cc1,train,5
COC(=O)c1ccccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccccc1,train,5
COC(=O)c1ccccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1C,train,6
COC(=O)c1ccccc1NC(=O)NC(CCSC)C(=O)OC,train,2
COC(=O)c1ccccc1NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)OC,train,10
COC(=O)c1ccccc1NC(=O)c1ccc(OCC(C)C)cc1,train,5
COC(=O)c1ccccc1NC(=O)c1cccc(OC)c1,train,3
COC(=O)c1ccccc1O,train,7
COC(=O)c1ccccc1OC,train,6
COC(=O)c1ccccc1OC(=Nc1ccc(C)cc1)c1ccccc1,test,4
COC(=O)c1ccccc1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O,train,14
COC(=O)c1ccccc1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O,train,12
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1,val,1
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,train,35
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(OC(F)F)n1,train,12
COC(=O)c1ccccc1S(=O)(=O)NNc1ccc(Cl)nn1,test,10
COC(=O)c1ccccc1S(N)(=O)=O,train,8
COC(=O)c1ccccc1SCc1c(OC)c(OC)c(OC)c2c1C(=O)OC2,test,3
COC(=O)c1ccccc1SCc1nc2ccccc2nc1C,train,5
COC(=O)c1ccccn1,train,10
COC(=O)c1cccnc1,train,19
COC(=O)c1cn(C(=O)c2ccc3c(c2)OCO3)c2ccccc12,train,1
COC(=O)c1cn(CC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)cc2c(=O)[nH]nc1-2,train,22
COC(=O)c1cn2nc(-c3ccc(F)c(C)c3)cc(C(C)C)c2n1,train,5
COC(=O)c1cnc(N2CCN(c3nnc(Cc4ccccc4)c(C)c3C)CC2C)cn1,test,4
COC(=O)c1cnc2[nH]nc(I)c2c1,train,10
COC(=O)c1cnc2ccccc2n1,test,1
COC(=O)c1cncc(C2=NCCc3c2[nH]c2ccccc32)c1,train,1
COC(=O)c1cnccn1,val,1
COC(=O)c1cnn(-c2cc(Oc3cc(C)ccc3C)nc(C)n2)c1N,train,5
COC(=O)c1csc(C(=O)c2c[nH]c3ccccc23)n1,train,11
COC(=O)c1csc(NC(=O)C(C)(C)C)c1SCc1ccccc1,train,4
COC(=O)c1nc(C(F)(F)F)n2c1CN(C(=O)CC(N)Cc1cc(F)c(F)cc1F)CC2,train,5
COC(=O)c1nc(NC(=O)C(CCSC)Nc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1CC(C)C,train,53
COC(=O)c1nc(NC(=O)CCCCCNc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1-c1ccccc1,train,56
COC(=O)c1nc(NC(=O)CCCCCNc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)sc1C(C)C,train,31
COC(=O)c1nc(NC(=O)Cn2cnnn2)sc1Cc1ccccc1,train,10
COC(=O)c1nc(NC(=O)OC(C)(C)C)sc1Br,train,6
COC(=O)c1nccnc1N,test,5
COC(=O)c1nccnc1NC(=O)c1cc(Cl)ccc1F,train,5
COC(=O)c1nn(-c2cccc(C)c2)c2nc3ccccc3n12,train,5
COC(=O)c1oc(=O)c2c(O)c3c(=O)cc(C)oc3cc2c1O,val,10
COC(=O)c1sc(-c2cccs2)cc1NC(=O)C=CC(=O)O,val,9
COC(=O)c1sc(NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C,train,4
COC(=O)c1sc(NC(=O)c2cccnc2)c(C#N)c1C,val,9
COC(=O)c1sc(OCc2ccc3ccccc3n2)cc1NS(=O)(=O)C(F)(F)F,train,8
COC(=O)c1sc2cccc(F)c2c1S(=O)(=O)Nc1ccc(C)c(Cl)c1,train,5
COC(=O)c1sc2nc(C)c3c(c2c1NC(=O)CN1CCC(C)CC1)CC(C)(C)OC3,train,5
COC(=O)c1sc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1C,train,4
COC(=O)c1scc(-c2ccc(C)cc2)c1S(=O)(=O)N1CCC(C(N)=O)CC1,train,1
COC(=O)c1scc(-c2ccccc2)c1S(=O)(=O)Nc1cc(Cl)c(OC)cc1OC,train,10
COC(=O)c1sccc1NC(=O)CN1CCCN(Cc2ccccc2F)S1(=O)=O,train,5
COC(=O)c1sccc1S(=O)(=O)N(CC(=O)Nc1ccccc1OC)c1ccc(C)cc1,train,6
COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,test,22
COC(=O)c1sccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1OC,train,10
COC(=O)c1sccc1S(N)(=O)=O,train,3
COC(C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1,train,12
COC(C(=O)O)C(=O)c1ccccc1,train,1
COC(C(C)C=CC=CC(C)=CC=CC(O)CC(=O)C=CC=C(C)C=CC(C)NC(=O)C(C)CC=CCC(O)Cc1ccc(O)cc1)C(C)C(=O)O,train,1
COC(C)(C)C(O)CCC(C)C1CCC(C)c2c(O)cc(C(=O)O)cc21,train,1
COC(C)(C)C(O)COc1c2ccoc2cc2oc(=O)ccc12,train,2
COC(C)(C)CCCC(C)C=CC=C(C)CC(=O)OC(C)C,val,6
COC(C)(CNc1ncnc2c1cnn2C)c1cccc(Cl)c1,train,4
COC(C)=CC(=O)N(C)CC=CCCC=CC=CCC(C)c1nc(CC(C)C2OC(=O)c3c(ccc(C)c3O)C2O)co1,train,1
COC(C)=CC(=O)N(C)CCCC(=CCl)CCC(C)CC(C)C=C(C)C(=O)N(C)Cc1nccs1,train,1
COC(C)=O,train,1
COC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)(C)O,train,16
COC(C)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)C,train,30
COC(C)C(O)(C(=O)OCC1=CC[N+]2(C)CCC(O)C12)C(C)C,train,2
COC(C)C(O)(C(=O)OCC1=CC[N+]2([O-])CCC(O)C12)C(C)C,train,12
COC(C)C(OC)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12,test,12
COC(C)COC(C)CO,train,2
COC(C)Cn1c(=O)n(C)c2cnc3ccc(-c4cncc(C(C)(C)O)c4)cc3c21,train,5
COC(C1CCCN1)C(C)C(=O)NC(C)C(O)c1ccccc1,train,5
COC(C=CC(OC(C)=O)C(C)OC(C)=O)C(O)C1CC=CC(=O)O1,train,2
COC(C=CCC1=C(CC(=O)O)CCC1=O)COC1OC(CO)C(O)C(O)C1O,train,2
COC(C=CCCC=CC(=O)O)C(O)C(C)=CC(C)=CC(C)C(=O)CCCC1CC(=O)NC(=O)C1,train,8
COC(C=CCCC=CC(=O)O)C(O)C(C)C(O)C(C)=CC(C)C(=O)CCCC(CC(N)=O)CC(=O)O,train,21
COC(C=CCCC=CC(=O)O)C(O)C(C)C(O)C(C)=CC(C)C(=O)CCCC1CC(=O)NC(=O)C1,test,39
COC(C=CCCC=CC(=O)O)C(O)C(C)C=C(C)C(O)C(C)C(=O)CCCC1CC(=O)NC(=O)C1,train,2
COC(C=Cc1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O,train,6
COC(CC(OC1OC(CO)C(O)C(O)C1O)c1c(O)ccc(C(C)=O)c1O)C(=O)O,val,8
COC(CC(c1c(O)cc2cc(C)oc(=O)c2c1O)c1c(O)cc2cc(C)oc(=O)c2c1O)C(=O)O,train,15
COC(CC1CCC(C)C(O)(C(=O)C(=O)N2CCCCC2C(=O)O)O1)C(C)=CC=CC=CC(C)CC(C)C(=O)C(OC)C(O)C(C)=CC(C)C(=O)C=CC(C)CC1CCC(O)C(OC)C1,train,5
COC(CCC(=O)CCc1ccc(O)c(O)c1)Cc1ccc(O)c(O)c1,train,7
COC(CCC(C)C1OC23CC(OC(=O)CC(C(C)O)OC(=O)CC(=C(C)CC2(C)C)O3)C1C)c1cccc(O)c1,train,1
COC(CCC(C)C1OC23CC(OC(=O)CC(C(C)O)OC(=O)CC(O)(O2)C(C)CC3(C)C)C1C)c1cccc(O)c1,train,2
COC(CCSC)CNC(=O)c1cncc(Br)c1,train,10
COC(CCSC)CNS(=O)(=O)c1c(C)nn(C)c1C,train,5
COC(CCc1ccc(O)c(O)c1)CC(=O)CCc1ccc(O)c(O)c1,train,1
COC(CCc1ccc(O)cc1)CC(=O)CCc1ccc(O)cc1,train,41
COC(CNS(=O)(=O)Cc1ccc(C(F)(F)F)cc1)c1ccsc1,train,10
COC(CNS(=O)(=O)c1ccc(Cl)s1)c1ccco1,train,5
COC(CNc1cc(=O)n2ccccc2n1)c1ccccc1Cl,train,5
COC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)c2ccsc12)C(=O)O,train,9
COC(Cc1ccccc1)C(C)C(=O)O,train,1
COC(Cc1ccccc1)C(C)C=C(C)C=CC1N=C(O)C(CCCNC(=N)N)NC(=O)C(C)C(C(=O)O)NC(=O)C(CC(C)C)NC(=O)C(C)=NC(=O)C(C)N(C)C(=O)CCC(C(=O)O)NC(=O)C1C,train,12
COC(Cc1ccccc1)OC,train,2
COC(F)(C(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N)C(F)(F)F,train,10
COC(O)(CC(C)C)C1Oc2cc(C)[nH]c(=O)c2O1,train,32
COC(O)=c1ccc(=c2c(=C(O)OC(C)C)c(=N)oc3c(=O)cc(CO)oc23)cc1,train,6
COC(c1ccc(O)cc1)C(Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1,train,2
COC(c1ccc(O)cc1)C1(Cc2ccc(O)cc2)N=C(N)NC1=O,train,1
COC(c1ccc(O)cc1)C1c2cc(O)cc(O)c2C(c2ccc(O)cc2)C1c1cc(O)cc(O)c1,test,1
COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O,train,5
COC1(C(=O)NC(C)c2ccc(-n3cc(F)cn3)nc2)CCC(c2nc(C)cc(Nc3cc(C)[nH]n3)n2)CC1,train,21
COC1(C)C(=O)C(O)C(C)=C(Oc2cc(C)cc(O)c2C)C1O,train,11
COC1(CC(C)C)NC(=O)C(O)(Cc2ccccc2)NC1=O,train,5
COC1(CC(O)C(=O)O)C(=O)c2c(O)c3c(c4c(C)cc(O)c1c24)OC(C)C3(C)C,train,11
COC1(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)C2C1C,train,120
COC1(CNC(=O)C2CC=CCC2)CCN(S(C)(=O)=O)CC1,train,6
COC1(Cc2ccc(O)cc2)N=C(N)NC1=O,train,1
COC1(NC(=O)CCCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC21,val,1
COC1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,train,9
COC1(NC(O)=c2sc(=C(C(N)=O)C(=O)O)s2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,train,10
COC1(OC)C(Br)=CC(O)(CC(N)=O)C=C1Br,train,1
COC1(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c2C1=O,train,5
COC1(c2cccc(OP(=O)(O)O)c2)OOC12C1CC3CC(C1)CC2C3,train,1
COC12CC(=O)C(C(C)=O)C(=O)C1(C)c1c(O)c(C(C)=O)c(O)c(C)c1O2,val,1
COC12CC(=O)C(C(C)=O)C(=O)C1(C)c1c(O)c(C)c(O)c(C(C)=O)c1O2,train,4
COC12CC(=O)OC13C(=O)c1c(cc4cc(O)c5c(c4c1O)CN(C)C5=O)C(=O)C3(OC1CC(O)C(O)C(C)O1)CO2,val,3
COC12CC(COC(=O)c3cncc(Br)c3)CN(C)C1Cc1cn(C)c3cccc2c13,train,9
COC12CC3(O)CCCC(C)C3(C)C(O)C1=C(C)C(=O)O2,train,1
COC12CC3C(C(C)C1=CC(=O)O2)C(O)C(OC(C)=O)C1C(C)(COC(C)=O)CCCC31C,train,14
COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1)C2O5,train,9
COC12CCC3(CC1C(C)(O)C(C)(C)C)C1Cc4ccc(O)c5c4C3(CCN1CC1CC1)C2O5,train,4
COC12OC1(C13OC1(OC)C(=O)c1cc4cc(C)oc(=O)c4c(O)c1C3O)C(O)c1c(cc3cc(C)oc(=O)c3c1O)C2=O,train,1
COC12Oc3c(cc4c(c3C)C(=O)C(=O)c3cc(C)c(O)cc3-4)OC1c1c(cc(O)c3cc(C)c(O)cc13)C(C)(C)C2=O,train,1
COC12c3c(C)cc(O)c4c(=O)occ(c34)C(=O)C1C13COC(=O)c4c(O)cc(C)c(c41)C(=O)C2C3OC(C)=O,train,1
COC1=C(Br)C(O)C(O)(CC#N)C=C1Br,train,2
COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCCCCCNC(=O)C1=NOC3(C=C(Br)C(OC)=C(Br)C3O)C1)=NO2,train,1
COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCCCCNC(=O)C1=NOC3(C=C(Br)C(OC)=C(Br)C3O)C1)=NO2,val,2
COC1=C(Br)C(O)C2(C=C1Br)CC(C(=O)NCCCOc1c(Br)cc(CCN)cc1Br)=NO2,train,1
COC1=C(C(C)C)C2CC=C(C)C3OC(C)(O)C4C(=O)OC(=C(C)CCC2(C)OC1=O)C34,train,6
COC1=C(C)C(=O)OC12C(=O)C(C)=C1CCCCN3C(C4CC(C)C(=O)O4)CCC132,train,9
COC1=C(C)C(=O)c2c(cc(O)c3c2OC(C)C3(C)CCC=C(C)C)C1=O,train,14
COC1=C(C)C2CC(=O)OC3CC4C(C)=CC(OC)C(=O)C4(C)C(C1=O)C32C,train,40
COC1=C(C)C=C(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC(=O)C1,test,1
COC1=C(C2=C(OC)C(=O)c3cc4c(c(O)c3C2=O)C(=O)OC(C)C4)C(=O)c2c(cc3c(c2O)C(=O)OC(C)C3)C1=O,train,6
COC1=C(C2=C(OC)C(=O)c3cc4oc(C)cc(=O)c4c(O)c3C2=O)C(=O)c2c(cc3oc(C)cc(=O)c3c2O)C1=O,train,9
COC1=C(Cl)C(C)(O)c2c(oc(=O)c3c(O)cc(OC)cc23)C1=O,val,27
COC1=C(NC(C(=O)O)C(C)O)CC(O)(CO)CC1=NCC(=O)O,train,1
COC1=C(NC(C)C(=O)O)CC(O)(CO)CC1=NCC(=O)O,train,1
COC1=C(NC(C)CO)CC(O)(CO)CC1=NCC(=O)O,train,1
COC1=C(NC(CO)C(=O)O)CC(O)(CO)CC1=NCC(=O)O,train,1
COC1=C(NCC(=O)O)CC(O)(CO)CC1=NCC(C)O,train,1
COC1=C(NCC(=O)O)CC(O)(CO)CC1=NCCO,train,3
COC1=C(OC)C23CC(Cl)C4(C=CC(OC)C4=O)C2(CCN3)CC1=O,train,1
COC1=C(OC)C23CCC4(C=CC(OC)C4=O)C2(CCN3)CC1=O,train,1
COC1=C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(=O)c2ccccc2C1=O,train,43
COC1=C(SC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(=O)c2ccccc2C1=O,train,31
COC1=C(c2ccccc2)C(Cc2ccccc2)OC1=O,train,1
COC1=C2C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)CC(O)(C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(OC)C3(C)C1=O)C2(C)C,val,15
COC1=CC(=O)C(=O)C=C1C=CCc1ccccc1,train,13
COC1=CC(=O)C(=O)c2cc3oc(C)cc(=O)c3c(OC)c21,train,4
COC1=CC(=O)C2(c3cc(=O)c4c(O)cc(O)cc4o3)C(CC=C(C)C2CC2(O)C(C)(O)CCC3C(C)(C)CC(O)CC32C)C1=O,test,3
COC1=CC(=O)C2(c3cc(=O)c4c(O)cc(O)cc4o3)C(CC=C(C)C2CC2C(C)C(O)CC3C(C)(C)CC(O)CC23C)C1=O,train,3
COC1=CC(=O)C=C(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,train,5
COC1=CC(=O)C=C(OC)C1=O,train,15
COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,val,42
COC1=CC(=O)CC(C)C12Oc1cc(OC)cc(O)c1C2=O,train,13
COC1=CC(=O)CC(C)C12Oc1cc(OC)cc(OC)c1C2=O,test,31
COC1=CC(=O)N(C(=O)C(C)=CC(C)CCC(=CCl)CCCN(C)C(C)=O)C1CC(C)C,train,1
COC1=CC(=O)N(C(=O)C(C)=CC(C)CCC(=CCl)CCCN(C)C(C)=O)C1Cc1ccccc1,train,1
COC1=CC(=O)OC(C=Cc2ccc3c(c2)OCO3)C1,train,5
COC1=CC(=O)OC(C=Cc2ccccc2)C1,val,39
COC1=CC(=O)OC(C=Cc2ccccc2)C1O,train,21
COC1=CC(=O)OC(CCc2ccc(OC)c(OC)c2)C1,val,34
COC1=CC(=O)OC(CCc2ccc3c(c2)OCO3)C1,train,32
COC1=CC(=O)OC(CCc2ccccc2)C1,train,32
COC1=CC(=O)OC(CCc2ccccc2)C1O,train,28
COC1=CC(=O)OC1(O)C(C)C,train,7
COC1=CC(=O)OC1=C(OC)C1OC1c1ccccc1,val,18
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)C(OC)C(C)OC3=O,train,2
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC(C)(O)C(O)C3O,train,5
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC(C)OC3=O,train,5
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)CC1(C)OC(C(=O)O)CC3O1,train,15
COC1=CC(=O)c2c(O)c3c(c(O)c2C1=O)OC1(Oc2c(cc4cc(C)oc(=O)c4c2O)C2OC21)C3O,train,4
COC1=CC(=O)c2c(c(O)c3cc(C)cc(O)c3c2O)C1=O,train,1
COC1=CC(=O)c2c(c(O)c3oc4cc(OC)cc(C)c4c(=O)c3c2O)C1=O,test,4
COC1=CC(=O)c2c(cc3c(c2O)C(=O)OC(C)C3)C1=O,train,10
COC1=CC(=O)c2ccccc2C1=O,train,1
COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C(=O)C=CC(C)C(O)C(C)C)OC1=O,train,2
COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(O)C(C)C(C(C)C)O2)OC1=O,train,11
COC1=CC(C)=CC(C)C(O)C(C)CC(C)=CC=CC(OC)C(C(C)C(O)C(C)C2(O)CC(OC(=O)C=CC(=O)O)C(C)C(C(C)C)O2)OC1=O,train,3
COC1=CC(c2cc3ccccc3[nH]2)=NC1=Cc1[nH]c(C)cc1C,train,10
COC1=CC(c2ccc[nH]2)=NC1=Cc1[nH]c(C)c2c1C(C)CCC2,test,1
COC1=CC2(C=CC1=O)CC1c3c(cc(OC)c(OC)c32)CCN1C,train,1
COC1=CC23CCCN2CCc2cc4c(cc2C3C1O)OCO4,train,4
COC1=CC23CCN(C)C(Cc4cc(O)c(OC)cc42)C3=CC1=O,train,1
COC1=CC23CCN(C)C(Cc4cc(OC)c(OC)cc42)C3=CC1=O,train,2
COC1=CC23CCN(C)C(Cc4cc5c(cc42)OCO5)C3=CC1=O,train,1
COC1=CC23CCN(C)C(Cc4ccc(OC)c(O)c42)C3=CC1=O,train,62
COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O,train,113
COC1=CC=C2C3Cc4ccc(OC)c5c4C2(CCN3C)C1O5,train,1
COC1=CCC2=C(CCNC2Cc2ccc(O)c(OC)c2)C1,test,4
COC1=Cc2c(nc3n(c2=O)-c2ccc(OC)cc2C(=O)N2CCCC32)OC=C1,test,2
COC1=Cc2c(nc3n(c2=O)C(C)C(=O)NC3(O)C(C)C)OC=C1,train,10
COC1=Cc2ccnc3cc4cc(OC)c(OC)cc4c(c23)C1=O,train,1
COC1C(=N)CC(O)(CO)CC1=NCC(=O)O,train,3
COC1C(=O)C(=O)c2c(O)c3c(c(O)c2C1=O)C=C(C)OC3O,train,1
COC1C(=O)C(=O)c2c(c(O)c3oc(C(C)=O)c(O)c3c2O)C1=O,train,6
COC1C(=O)C(=O)c2c(cc3oc(C(C)=O)c(O)c3c2O)C1=O,test,12
COC1C(=O)CC(O)(CO)CC1=NC(CO)CCC(N)=O,train,3
COC1C(=O)CC(O)(CO)CC1=NC(CO)CO,train,4
COC1C(=O)CCC2(CO2)C1(O)C1(C)OC1CC=C(C)C,test,10
COC1C(=O)Cc2ccc3cc(O)cc4c3c2C1CO4,train,1
COC1C(=O)NC2(O)CC(=O)N(C)CC(=O)NC(Cc3c[nH]c4cc(Cl)ccc34)C(=O)NCC(=O)NCC(O)CC(O)=NC(C(O)C(O)CC=CC=Cc3ccccc3)C(O)C(O)=NC12,train,1
COC1C(=O)NC2(O)CC(=O)N(C)CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)NCC(=O)NCC(O)CC(O)=NC(C(O)C(O)CC=CC=Cc3ccccc3)C(O)C(O)=NC12,train,1
COC1C(=O)OC(C)C(C)C=C(C)CC(C)C(=O)NC(C)C(=O)N(C)C(Cc2c(Cl)[nH]c3ccccc23)C(=O)NC1c1ccc(O)cc1,train,1
COC1C(=O)c2ccccc2OC1c1ccc(O)cc1,train,2
COC1C(C)OC(OCC2OC(n3ccc4ccccc43)C(O)C(O)C2O)C(O)C1OC,train,1
COC1C(CO)OC(Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)C(O)C1O,train,80
COC1C(CO)OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(O)C1O,train,57
COC1C(CO)OC(n2c3c(Cl)cccc3c3c4c(c5c6cccc(Cl)c6[nH]c5c32)C(=O)NC4=O)C(O)C1O,test,1
COC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O,train,3
COC1C(CO)OC(n2ccc(N)nc2=O)C1O,train,1
COC1C(CO)OC(n2cnc3c(=O)[nH]c(N)nc32)C1O,train,4
COC1C(CO)OC(n2cnc3c(=O)[nH]cnc32)C1O,test,6
COC1C(N(C)C(=O)c2ccccc2)CC2OC1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,test,9
COC1C(O)C(C)OC(OC2C(CO)OC(OC3CC(O)C4(C)C(CCC5C4CCC4(C)C(C6=CC(=O)OC6)CCC54O)C3)C(O)C2O)C1O,val,11
COC1C(O)C(C)OC(OC2C(CO)OC(OC3CC4CCC5C(CCC6(C)C(C7=CC(=O)OC7)CCC56O)C4(C)C(OC(C)=O)C3)C(O)C2O)C1O,train,25
COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)c5c(=O)oc6ccc(C)c7c(=O)oc(c34)c5c67)OC(C)C(O)C2O)C1O,test,18
COC1C(O)C(C)OC(OC2C(Oc3cccc4c(O)cc5c(oc(=O)c6c(C)ccc(C(=O)O)c65)c34)OC(C)C(O)C2O)C1O,test,14
COC1C(O)C(C)OC(OC2C=C3C(OC(C)=O)CC4(O)C(CCC5(C)C(C6=CC(=O)OC6)CCC54O)C3(C)CC2)C1O,val,9
COC1C(O)C(C)OC(OC2CC(O)C3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O,train,3
COC1C(O)C(C)OC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O,train,33
COC1C(O)C(C)OC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)C1O,train,10
COC1C(O)C(CO)OC1n1cc(C)c(=O)[nH]c1=O,train,3
COC1C(O)C(CO)OC1n1cc(C)c(N)nc1=O,train,4
COC1C(O)C(CO)OC1n1ccc(=O)[nH]c1=O,train,4
COC1C(O)C(CO)OC1n1ccc(N)nc1=O,train,5
COC1C(O)C(CO)OC1n1cnc2c(=O)[nH]c(N)nc21,train,9
COC1C(O)C(CO)OC1n1cnc2c(=O)[nH]cnc21,train,14
COC1C(O)C(CO)OC1n1cnc2c(N)ncnc21,train,16
COC1C(O)C(O)C(O)C(O)C1O,test,28
COC1C(O)C(OC2CC(O)C3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O,train,28
COC1C(O)C(OC2CCC3(C)C(CCC45CCC6C7(COC(=O)C7)OC4(O)C6(C)CCC35)C2)OC(C)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,train,20
COC1C(O)C(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,45
COC1C(O)C(OC2CCC3(C)C(CCC4C3CCC35COC6(COC(=O)C6)C3CCC45O)C2)OC(C)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,test,11
COC1C(O)C(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O,train,10
COC1C(O)C(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,25
COC1C(O)C(OC2CCC3(C=O)C4C(OC(C)=O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1OC(C)=O,train,5
COC1C(O)CC(=O)OC(C)C=CC=CCC(=O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,train,5
COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,train,2
COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,test,33
COC1C(O)CCC2(CO2)C1C1(C)OC1CC=C(C)C,train,13
COC1C(OC(=O)C=CC=CC=CC=CC(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C,train,25
COC1C(OC(=O)NC(=O)CCl)CCC2(CO2)C1C1(C)OC1CC=C(C)C,train,12
COC1C(OC(=O)c2ccc(C)[nH]2)C(O)C(Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2Cl)OC1(C)C,train,3
COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,train,37
COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(OC(=O)CC(C)C)C(O)C(C)O2)C(N(C)C)C1O,train,1
COC1C(OC(N)=O)C(O)C(Oc2ccc3c(=O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(O)oc3c2C)OC1(C)C,train,70
COC1C(OC2c3c(cc4c(c3O)C(=O)c3c(O)cccc3C4=O)C(=O)C(C)(O)C2OC)OC(C)C(O)C1O,test,7
COC1C(OP(=O)(OCC2OC(n3cnc4c(N)ncnc43)CC2O)SCOC(=O)OC(C)C)C(CO)OC1n1ccc(=O)[nH]c1=O,train,14
COC1C2(O)C(=O)N3C=CC(C)(C)c4[nH]c5ccccc5c4C=C3C(=O)N2C23C(C)C(C)(C)N2c2ccccc2C13O,train,1
COC1C2(O)C(=O)N3C=CC(C)(C)c4[nH]c5ccccc5c4C=C3C(=O)N2C23C(CO)C(C)(C)N2c2ccccc2C13O,train,11
COC1C2(O)COC3=CC(=O)C=CC31c1cc(O)c(O)cc1C2,train,3
COC1C=C(C2CC=C3C2(C)CCC2C4(C)C=CC(=O)C(C)(C)C4CC(OC(C)=O)C32C)C(=O)O1,train,1
COC1C=C(COC(=O)c2ccccc2)C(O)C(OC(=O)c2ccccc2)C1O,train,21
COC1C=C2C(CCC(OC3OC(CO)C(O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)C(O)C(C=C(C)C)OC4OC(CO)C(O)C(O)C4O)CCC3(C)C12,train,7
COC1C=C2C3CC(C)(C)CCC3(CO)C(O)CC2(C)C2(C)CCC3C(C)(CO)C(OC4OC(C)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)CCC3(C)C12,train,162
COC1C=C2CCN(C)C2C2c3cc4c(cc3C(=O)OC12)OCO4,train,2
COC1C=CC(C)(O)C(SCC(N)C(=O)O)CC(=O)OC(C)C(C)CCC=C1C,train,13
COC1C=CC(C)(O)C=CC(=O)OC(C)C(C)CCC=C1C,train,16
COC1C=CC(C)(O)CCC(=O)OC(C)C(C)CCC=C1C,train,12
COC1C=CC(C)C2OC(O)(C(C)C(=O)OC(c3ccccc3)CCCCC1OC)C(OC)C(O)C2C,train,1
COC1C=CC23c4cc5c(cc4CN(CC2O)C3C1)OCO5,train,2
COC1C=CC23c4cc5c(cc4COC2(O)CN(C)C3C1)OCO5,train,7
COC1C=CC2=CC(=O)N3C=Cc4cc5c(cc4C23C1)OCO5,train,1
COC1C=CC2=CC(=O)N3CCc4cc5c(cc4C23C1)OCO5,val,1
COC1C=CC2=CCN3CCc4cc5c(cc4C23C1)OCO5,val,1
COC1C=CC=C(C)C(=O)Nc2cc(O)c(NCCN(C)C)c(c2O)C=C(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O,train,10
COC1C=CC=C(C)CC(C)C(O)C(C)=CC(C)=CC(C)C(=O)OC1C(C)C(O)C(C)C1(O)CC(OC)C(C)C(C(C)C)O1,train,1
COC1C=CC=CC=CCC(OC(=O)C(C)NC(=O)C2CCCCC2)C(C)C(O)C(C)=CC=Cc2c(O)c(O)cc(c2O)NC(=O)C1,train,10
COC1C=CC=CC=CCC(OC(=O)C(C)NC(=O)C2CCCCC2)C(C)C(O)C(C)=CC=Cc2cc(O)cc(c2O)NC(=O)C1,test,5
COC1C=CC=CC=CCC(OC(=O)C(C)NC(=O)C2CCCCC2)C(C)C(O)C(C)=CCCc2cc(O)cc(c2)NC(=O)C1,train,18
COC1C=CCCC=CC(=O)OC(C(C)C(=O)CCCC2CC(=O)NC(=O)C2)C(C)=CC(C)C1O,train,13
COC1C=COC2(C)Oc3c(C)c(=O)c4c(O)c(c5oc6cc(N7CCN(CC(C)C)CC7)cc(O)c6nc5c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,train,11
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(=Cc5cc(C)cc(C)c5)c(O)c4c3C2=O)=NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,train,54
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,val,23
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,train,16
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=O)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,train,43
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,train,16
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,val,62
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,train,4
COC1C=COC2(C)Oc3c(C)c(OC(=O)c4ccccc4Cl)c4c(O)c(c(=Cc5cc(C)cc(C)c5)c(O)c4c3C2=O)=NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,test,55
COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCC(O)C1O,train,30
COC1CC(=O)C23C(=O)NC(CC(C)C)C2C(C)C(C)=CC3C=C(C)CCCC1O,train,2
COC1CC(=O)C23C(=O)NC(Cc4c[nH]c5ccccc45)C2C(C)C2(C)OC2C3C=CCC(C)CC1O,train,9
COC1CC(=O)CCC(C)OC(=O)CC1O,train,1
COC1CC(C)OC(OC2C(C)CC(C)(O)C(=O)C(C)C(OC(C)=O)C(C)C(C(C)C(C)O)OC(=O)C(C)C(OC3CC(C)(OC)C(OC(C)=O)C(C)O3)C2C)C1O,train,5
COC1CC(C=C(C)C2OC(=O)C3CCCCN3C(=O)C(=O)C3(O)OC(C(OC)CC(C)CC(C)=CC(C)C(=O)CC(O)C2C)C(OC)CC3C)CCC1O,train,5
COC1CC(CC2CCC(C)C(C(C)C(=O)O)O2)OC2(OC(C)(C3CCC(C)(C4OC(C5OC(C)(O)C(C)CC5C)CC4C)O3)CC2C)C1C,train,1
COC1CC(CC2CCC(C)C(C(C)C(=O)O)O2)OC2(OC(C)(C3CCC(C)(C4OC(C5OC(O)(CO)C(C)CC5C)CC4C)O3)CC2C)C1C,test,10
COC1CC(CC2OC(O)(C(O)C(=O)O)C(C)C(O)C2(C)OC)OC2(OC(C)(C3CCC(C4CCC(C5OC(C)(O)C(C)C(O)C5C)O4)O3)C(OC)C2C)C1C,train,2
COC1CC(CC2OC(O)(C(O)C(=O)O)C(C)C(O)C2(C)OC)OC2(OC(C)(C3CCC(C4CCC(C5OC(C)(O)C(C)C(OC6CC(O)C(OC)C(C)O6)C5C)O4)O3)C(OC)C2C)C1C,train,2
COC1CC(CC2OC(O)(C(O)C(=O)O)C(C)C(OC)C2(C)OC)OC2(OC(C)(C3CCC(C4CCC(C(O)C(C)=CC(C)C(C)=O)O4)O3)C(OC)C2C)C1C,train,3
COC1CC(CC2OC(O)(C(O)C(=O)O)C(C)C(OC)C2(C)OC)OC2(OC(C)(C3CCC(C4CCC(C5OC(C)(O)C(C)C(O)C5C)O4)O3)C(OC)C2C)C1C,train,2
COC1CC(CC2OC(O)(C(O)C(=O)O)C(C)C(OC)C2(C)OC)OC2(OC(C)(C3CCC(C4CCC(C5OC(C)(O)C(C)C(OC6CC(O)C(OC)C(C)O6)C5C)O4)O3)C(OC)C2C)C1C,train,2
COC1CC(CC2OC(O)(C(O)C(=O)O)C(C)C(OC)C2(C)OC)OC2(OC(C)(C3CCC(C4CCC(C5OC(C)(OC)C(C)C(O)C5C)O4)O3)C(OC)C2C)C1C,train,2
COC1CC(OC(O)C(O)C(O)C(O)C(O)CO)c2c(cc3cc(C)oc(=O)c3c2O)OC1=O,train,29
COC1CC(OC)C(C)(O)C(OC)CC2CC=CC(CC(O)C=CC(C)=CCC(=O)OC(C(C)C(O)C(C)CCC(=O)C(C)C(OC)C(C)C=CN(C)C=O)C1C)O2,train,1
COC1CC(OC)C(CO)C(OC)CC2CC=CC(CC(O)C=CC(C)=CCC(=O)OC(C(C)C(O)C(C)CCC(=O)C(C)C(OC)C(C)C=CN(C)C=O)C1C)O2,train,1
COC1CC(OC)C2(CO2)C(OC)CC2CC=CC(CC(O)C=CC(C)=CCC(=O)OC(C(C)C(O)C(C)CCC(=O)C(C)C(OC)C(C)C=CN(C)C=O)C1C)O2,train,1
COC1CC(OC2C(C)=CCC3CC(CC4(CCC(C)C(C5CCCCC5)O4)O3)OC(=O)C3C=C(C)C(=NO)C4OCC(=CC=CC2C)C34O)OC(C)C1O,val,12
COC1CC(OC2C(C)C(=O)OC(C)C(C)C(O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3O)C2C)OC(C)C1O,train,3
COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(C)=O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3OC(C)=O)C2C)OC(C)C1OC(C)=O,train,4
COC1CC(OC2C(C)OC(OC3C(C)=CCC4CC(CC5(C=CC(C)C(C(C)C)O5)O4)OC(=O)C4C=C(C)C(O)C5OCC(=CC=CC3C)C45O)CC2OC)OC(C)C1O,val,15
COC1CC(OC2C(C)OC(OC3C(C)=CCC4CC(CC5(C=CC(C)C(C6CCCCC6)O5)O4)OC(=O)C4C=C(C)C(O)C5OCC(=CC=CC3C)C45O)CC2OC)OC(C)C1O,train,13
COC1CC(OC2CCC3(C)C(=CCC4C3C(O)C(O)C3(C)C(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(O)C2O)C(C)O1,train,3
COC1CC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)CCC43O)C2)OC(C)C1OC1OC(C)C(O)C(OC)C1O,train,13
COC1CC(OC2CCC3(C)C(=CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,11
COC1CC(OC2CCC3(C)C(CCC4(O)C3CC(OC(=O)c3ccccc3)C3(C)C(O)(C(C)=O)CCC43O)C2)OC(C)C1OC1CC(OC)C(OC2OC(C)C(O)C(OC)C2O)C(C)O1,train,12
COC1CC(OC2CCC3(C)C(CCC45CCC(C6=CC(=O)OC6)C(C)(CCC43)C5=O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,49
COC1CC(OC2CCC3(C)C(CCC45OC46C=CC(=C4COC(=O)C4)C6(C)CCC35)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,val,25
COC1CC(OC2CCC3(C)C(CCC45OC46CCC(C(C)=O)C6(C)C(OC(C)=O)C(OC(=O)C(C)C)C35)C2)OC(C)C1OC1OC(C)C(O)C(OC)C1O,train,34
COC1CC(OC2CCC3(C)C(CCC45OC46CCC(C(C)=O)C6(C)C(OC(C)=O)C(OC(=O)c4ccccc4)C35)C2)OC(C)C1OC1OC(C)C(O)C(OC)C1O,train,81
COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,12
COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1O,train,65
COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O,val,18
COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)C(OC(C)=O)CC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,val,18
COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1O,val,2
COC1CC(OC2CCC3(C)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,25
COC1CC(OC2CCC3(C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1O,train,28
COC1CC(OC2CCC3(C)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O,train,105
COC1CC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O,train,12
COC1CC(OC2CCC3(C=O)C(CCC4C3CCC3(C)C(C5=CC(=O)OC5)CCC43O)C2)OC(C)C1OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,train,21
COC1CC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1O,train,23
COC1CC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1OC(C)=O,val,3
COC1CC(OC2CCC3(C=O)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1OC1OC(CO)C(O)C(O)C1O,train,51
COC1CC(OC2CCC3(CO)C4CCC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)OC(C)C1O,val,5
COC1CC(c2c(O)cc3cc(C)oc(=O)c3c2O)OC1=O,train,2
COC1CC(c2ccc[nH]2)=NC12OC(C)CC1CCCCCCCc3ccc([nH]3)C12,train,3
COC1CC23C(=CC(=O)N2CCc2cc4c(cc23)OCO4)C2OC12,val,1
COC1CC2C=CC3C4OC2(C(C)=CC(C)C(C(C)O)OC1=O)C3C(O)C(C)C4OC(=O)c1ccc[nH]1,train,3
COC1CC2C=CCC(CC(OC)C(CO)C(OC)CC(OC)C(C)C(C(C)C(O)C(C)CCC(=O)C(C)C(OC)C(C)C=CN(C)C=O)OC(=O)C=CC(C)=CC1O)O2,train,1
COC1CC2C=CCC(CC(OC)C3(CO3)C(OC)CC(OC)C(C)C(C(C)C(O)C(C)CCC(=O)C(C)C(OC)C(C)C=CN(C)C=O)OC(=O)C=CC(C)=CC1O)O2,train,1
COC1CC2CC=CC(CC(O)C=CC(C)=CCC(=O)OC(C(C)C(O)C(C)CCC(=O)C(C)C(OC)C(C)C=CN(C)C=O)C(C)C(OC)CC(OC)C1C)O2,train,1
COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)=CC(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C,train,28
COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OCCO)C(OC)C2)CC(=O)C(C)=CC(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C,train,6
COC1CC2CCC(C1)N2C(=O)CCc1ccc(Cl)c(Cl)c1,train,4
COC1CC=C2CCN3CCC4=C(CC(=O)OC4)C23C1,val,6
COC1CCC(C(=O)c2ccc3nc4c(cc3c2)CCCO4)CC1,train,4
COC1CCC(N(C(=O)C2CCC(C)CC2)c2cc(C3=CCCCC3)sc2C(=O)O)CC1,train,8
COC1CCC(N2C(=O)CNc3ncc(-c4ccc(C(C)(C)O)nc4)nc32)CC1,train,12
COC1CCC(OC2C(C)C(C3CCC(C4CCC(C5(C)CC(C)C6(OC(CC7OC(O)(C(O)C(=O)O)C(C)C(OC)C7(C)OC)CC(OC)C6C)O5)O4)O3)OC(C)(O)C2C)OC1C,test,2
COC1CCC(OC2C(C)C(C3CCC(C4CCC(C5(C)OC6(OC(CC7OC(O)(C(O)C(=O)O)C(C)C(O)C7(C)O)CC(OC)C6C)C(C)C5OC)O4)O3)OC(C)(O)C2C)OC1C,test,2
COC1CCC(OC2C(C)C(C3CCC(C4CCC(C5(C)OC6(OC(CC7OC(O)(C(O)C(=O)O)C(C)C(O)C7(C)OC)CC(OC)C6C)C(C)C5OC)O4)O3)OC(C)(O)C2C)OC1C,val,2
COC1CCC(OC2C(C)C(C3CCC(C4CCC(C5(C)OC6(OC(CC7OC(O)(C(O)C(=O)O)C(C)C(OC)C7(C)O)CC(OC)C6C)C(C)C5OC)O4)O3)OC(C)(O)C2C)OC1C,train,2
COC1CCC(OC2C(C)C(C3CCC(C4CCC(C5(C)OC6(OC(CC7OC(O)(C(O)C(=O)O)C(C)C(OC)C7(C)OC)CC(OC)C6C)C(C)C5OC)O4)O3)OC(C)(O)C2C)OC1C,train,2
COC1CCC(OC2C(C)C(C3CCC(C4CCC(C5(C)OC6(OC(CC7OC(O)(C(O)C(=O)O)C(C)C(OC)C7(C)OC)CC(OC)C6C)C(C)C5OC)O4)O3)OC(C)(OC)C2C)OC1C,train,2
COC1CCC(OC2CC(C3(C)CCC4(CC(O)C(C)C(C(C)=CC(C)C(=O)C(C)CC(C)C(=O)O)O4)O3)OC3(OC(C4OC(O)(CO)C(C)CC4C)CC3C)C2C)OC1C,train,26
COC1CCC(OCC2(COC(=O)c3ccc(C)[nH]3)C(OC(C)=O)CCC3(C)C4CC=C(C)C(C5C(=O)C(=O)OC5O)C4(C)CCC32)OC1C,train,4
COC1CCC(n2c(C3CCCC(=O)N3c3ccc(F)c(F)c3)nc3cc(-c4c(C)noc4C)ccc32)CC1,test,7
COC1CCC2(CC1)NC(=O)C(O)(c1cc(C)ccc1C)C2=O,train,12
COC1CCC2(CC1)NC(=O)C(c1cc(C)ccc1C)=C2OC1OC(CO)C(O)C(O)C1O,train,10
COC1CCC2(CC1)NC(=O)C(c1cc(C)ccc1C)C2=O,train,15
COC1CCC2(CC1)NC(=O)C(c1cc(C)ccc1C)C2O,train,9
COC1CCC=C(C)C(=O)Nc2cc(O)cc(c2)CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O,val,19
COC1CCCC(C)OC(=O)Cc2cc(O)cc(O)c2C(=O)C1,train,16
COC1CCCCC(C)=CC2C=C(C)C(C)C3C(CC(C)C)NC(=O)C23C(=O)C1,train,6
COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1,train,5
COC1CCN(C2CCN(S(=O)(=O)c3ccc(Oc4cccc(C)c4)cc3)CC2)C1,train,5
COC1CCN(c2ccc(C(=O)NCCn3cccc3)cc2)C1,train,3
COC1CN(C)c2cc3ccccc3c3c4c(cc1c23)OCO4,train,1
COC1CN(c2ccc(C#CC3(O)CN4CCC3CC4)c(Cc3ccccc3)n2)CC1O,train,1
COC1COCCC1NC1CCC(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1,train,12
COC1Cc2cccc(c2)Oc2c(O)cccc2CCc2ccc(cc2)Oc2cc1cc(O)c2O,train,1
COC1Cc2cccc(c2)Oc2c(ccc(O)c2O)CCc2ccc(cc2)Oc2cc1cc(O)c2O,train,1
COC1OC(=O)C2=C1C1(C)CCCC(C)(C)C1CC2O,train,7
COC1OC(=O)c2c(O)c(C)c3c(c21)Oc1c(C=O)c(O)cc(C)c1C(=O)O3,train,1
COC1OC(=O)c2c(O)c(CO)c3c(c21)Oc1c(C=O)c(O)cc(C)c1C(=O)O3,train,1
COC1OC(C(=O)O)C2OC(C)(C)OC12,val,4
COC1OC(C)C(OCc2ccccc2)C(O)C1O,train,1
COC1OC(CO)C(O)C(O)C1O,train,17
COC1OC(COC(c2ccccc2)(c2ccccc2)c2ccccc2)C(O)C(O)C1O,train,5
COC1OC(O)C2(CCC3(O2)C(C)CC2OC(=O)C4(C)CCCC3(C)C24)C1O,train,15
COC1OC(OC)C(O)(CCC2(C)C(C)CCC3(C)C2CC(O)C(O)C32CO2)C1O,train,29
COC1OC2COC(c3ccccc3)OC2C(O)C1NC(C)=O,test,1
COC1OC2COC(c3ccccc3)OC2C(O)C1O,train,5
COC1OC2COC(c3ccccc3)OC2C(O)C1OS(=O)(=O)c1ccc(C)cc1,train,7
COC1OC2COC(c3ccccc3)OC2C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1,train,3
COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,val,2
COC1OC2c3cc4c(cc3CCN(C)C2c2ccc3c(c21)OCO3)OCO4,test,7
COC1OCC(C(COCc2ccccc2)OCc2ccccc2)OC1O,val,7
COC1c2cc(C(C)C)c(O)c(O)c2C23CCCC(C)(C)C2C1OC3=O,train,13
COC1c2cc3c(cc2-c2ccc4cc5c(cc4c2N1C)OCO5)OCO3,train,9
COC1c2ccccc2-c2c3c(cc4c2C1N(C(C)=O)CC4)OCO3,train,1
COC1c2ccccc2-c2c3c(cc4c2C1N(C)CC4)OCO3,test,1
COC1c2ccccc2-c2c3c(cc4c2C1N(C)CC4O)OCO3,train,1
COC1c2ccccc2-c2c3c(cc4c2C1NCC4)OCO3,train,2
COC=C(C(=O)O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,train,30
COC=C(C(=O)OC)C(C)=CC=Cc1ccc(Cl)c(OC)c1,train,1
COC=C(C(=O)OC)c1ccccc1CON=C(C)C=Cc1ccc(Cl)cc1,train,9
COC=C(C(=O)OC)c1ccccc1COc1cc(C(F)(F)F)nc(OC(C)C)n1,train,9
COC=C(C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1,train,28
COC=C(C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,test,56
COC=CC(=O)c1cc2cnc3c(=N)cc(NC(C)=O)c([nH]1)c23,test,2
COC=O,train,1
COCC(=O)N(c1c(C)cccc1C(=O)O)C(C)C(=O)O,val,17
COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)O,train,18
COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC,train,47
COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,test,33
COCC(=O)N1CCN(C(=O)c2cc3n(n2)CCCC3)CC1,train,4
COCC(=O)NC(Cc1ccc(-c2cc(Cl)cc(Cl)c2)cc1)C(O)C(O)C(=O)O,train,1
COCC(=O)NC1CC(CO)N(Cc2c[nH]nc2-c2ccccc2)C1,val,10
COCC(=O)NCC=Cc1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1,train,13
COCC(=O)NCCc1c(C)[nH]c2ccc(O)cc12,train,4
COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I,train,31
COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC,train,32
COCC(=O)Nc1ccc(-c2nc3cccnc3s2)cc1C,train,5
COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C,train,21
COCC(=O)c1c(O)cc(O)cc1O,train,4
COCC(=O)c1c(O)cc(OC)cc1OC,train,3
COCC(C)N(C(=O)C(=O)O)c1c(C)csc1C,train,45
COCC(C)N(C(=O)CCl)c1c(C)cccc1C(C)=O,train,8
COCC(C)N(C(=O)CCl)c1c(C)csc1C,train,38
COCC(C)N(C(=O)CS(=O)(=O)O)c1c(C)cccc1C(C)=O,val,16
COCC(C)N(C(=O)CS(=O)(=O)O)c1c(C)csc1C,train,39
COCC(C)NC(=O)CSc1ncnc2sc(-c3ccccc3)cc12,test,1
COCC(C)n1c(C2CCOCC2)nc2cnc3cc(-c4c(C)noc4C)c(OC)cc3c21,train,7
COCC(CO)N(C)C(=O)CCC=CCCCCC(Cl)CCCCCCCl,train,1
COCC(CO)N(C)C(=O)CCC=CCCCCC(Cl)CCCCCCO,train,1
COCC(COC(C)=O)N(C)C(=O)CCC=CCCCCC(Cl)CCCCCC(Cl)Cl,train,3
COCC(COC(C)=O)N(C)C(=O)CCC=CCCCCC(Cl)CCCCCCCl,train,2
COCC(COC(C)=O)N(C)C(=O)CCC=CCCCCC(Cl)CCCCCCO,val,1
COCC(COC(C)=O)N(C)C(=O)CCC=CCCCCC(Cl)CCCCCCOC(C)=O,train,1
COCC(Cc1ccc(OC)c(OC)c1)C(COC)Cc1cc(OC)c2c(c1)OCO2,train,35
COCC(Cc1ccc(OC)c(OC)c1)C(COC)Cc1ccc(OC)c(OC)c1,train,21
COCC(NC(=O)c1cnc(C)s1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)C1(C)CO1,val,13
COCC(NC(C)=O)C(=O)NCc1ccccc1,train,16
COCC(O)CN(CCO)CC(O)Cn1ccc2ccccc21,val,7
COCC(O)c1ccc(OCC(O)CNC(C)C)cc1,train,16
COCC(c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1C,test,14
COCC1(CO)C(=O)C2CCN1CC2,train,5
COCC12CCC(OC)C34C5CC6(O)C(O)C5C(O)(C(O)C6OC)C(C(OC)C13)C4N(C)C2,train,1
COCC12CCC(OC)C34C5CC6(O)C(OC)C(O)C(O)(C5C6OC(=O)c5ccccc5)C(C(OC)C13)C4N(C)C2,train,81
COCC12CCC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C13)C4N(C)C2,train,87
COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(O)C1C4(O)C(O)C2OC,val,40
COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(O)C1C2OC(=O)c1ccccc1,train,53
COCC12CN(C)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(OC(C)=O)C1C2OC(=O)c1ccccc1,train,17
COCC12CN(C=O)C3C4C(OC)C1C3(C(OC)CC2O)C1CC2(O)C(OC)C(O)C4(OC(C)=O)C1C2OC(=O)c1ccccc1,train,1
COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(=NC(=O)C(NOC)c3csc(N)n3)C2SC1,train,8
COCC1=C2C(=CC3(C)CCC(O)(O3)C(C)(O)CC2OC(C)=O)OC1=O,train,10
COCC1C(=O)NCC(=O)N2NCCCC2C(=O)N(O)C(C)C(=O)OC(C(C)C)C(NC(=O)C(C)(O)C2(O)CCC(CC(C)C)C(C)O2)C(=O)N2NCCCC2C(=O)N1O,test,5
COCC1CC(c2nc(-c3ccc4c(c3)COc3cc5c(ccc6[nH]c(C7CCC(C)N7C(=O)C(NC(=O)OC)C(C)C)nc65)cc3-4)c[nH]2)N(C(=O)C(NC(=O)OC)c2ccccc2)C1,test,10
COCC1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1,train,8
COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1O,train,6
COCC1OC(=O)c2coc3c2C1(C)C1=C(C3=O)C2CCC(=O)C2(C)CC1OC(C)=O,train,2
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,test,10
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,10
COCC1OC(OC(CCCCCC(C)=O)CCCCCC(=O)O)C(O)C(O)C1O,val,13
COCC1OC(OC2OC(=O)C(C(O)c3ccccc3)=C2c2ccccc2)C(NC(C)=O)C(O)C1O,train,46
COCC1OC(OC2OCC(O)C(O)C2O)C(OC)C(O)C1O,test,1
COCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O,train,4
COCC1OC(n2cnc3c(=O)[nH]cnc32)C(O)C1O,test,7
COCC=C1CN2C3CC45C(=Nc6c(OC)cc(OC)c(OC)c64)OCC3C1CC25,test,6
COCCC(=O)N1CC2CC(C1)c1ccc(NC(=O)c3ccc(-c4ccccc4)cc3)c(=O)n1C2,train,4
COCCC(=O)N1CCCC(c2nncn2Cc2ccccc2)C1,train,5
COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1,train,21
COCCCN,train,3
COCCCN(C(=O)CCl)c1nc(-c2ccc(OC)cc2)cs1,train,5
COCCCN1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S,train,2
COCCCN1C(=O)C(=O)C(C(=O)C2CC2)C1c1ccc(OC)c(OC)c1,train,11
COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,train,6
COCCCN=C1C(=O)N(C)c2cccc3c(O)c4ccccc4c1c23,train,23
COCCCNC(=O)C(C)N1c2cccc3cccc(c23)S1(=O)=O,train,5
COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1ccc(C)cc1,val,10
COCCCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl,train,17
COCCCNC(=O)C1CN(c2nc3ccccc3s2)C1,train,5
COCCCNC(=O)CCc1cn(C)nc1-c1ccc(F)cc1,val,8
COCCCNC(=O)CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C)cc2C)c1=O,train,16
COCCCNC(=O)Cc1cccn1-c1cccc(Cl)c1,train,5
COCCCNC(=O)c1cc(-c2ccc(OC)c(OC)c2)nc2[nH]nc(-c3ccc(OC)cc3)c12,train,11
COCCCNS(=O)(=O)c1cc2c3c(c1)c(C)c(O)n3CCC2,train,5
COCCCNc1c(-c2cccc(C)c2)nc2sc(C(=O)N(C)C)c(C)n12,train,4
COCCCNc1nc(N2CCN(Cc3ccccc3)CC2)nc2c1cnn2C,train,7
COCCCNc1nc(NC(C)C)nc(SC)n1,train,11
COCCCNc1nc2c(-c3ccccc3)nnn2c2ccccc12,train,7
COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC,train,37
COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(C)C)C2,train,5
COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C,train,1
COCCCOc1ccnc(CSc2nc3ccccc3[nH]2)c1C,test,5
COCCCc1sc(-c2ccccc2)nc1C(=O)Nc1ccccc1-c1nc2cc(CN3CCCC3)cnc2s1,train,7
COCCCn1c(C)cc(C)c(C(=O)NCCc2c[nH]c3ccccc23)c1=O,train,5
COCCCn1c(C2CCCCC2)nc2oc3cc(OC)ccc3c(=O)c2c1=O,train,9
COCCCn1c(O)c(CC(=O)Nc2ccc(Cl)cc2)sc1=NS(=O)(=O)c1ccccc1,train,10
COCCCn1c(SCC(N)=O)nnc1-c1ccc(C(C)(C)C)cc1,train,5
COCCN(C(=O)C(=O)O)c1c(C)cccc1C,train,21
COCCN(C(=O)CCl)c1c(C)cccc1C,train,30
COCCN(C(=O)CS(=O)(=O)O)c1c(C)cccc1C,train,44
COCCN(C(=O)c1cc(OC)c(OC)c(OC)c1)c1nc(-c2ccccc2)cs1,test,4
COCCN(C)c1ccc(NC(=O)c2nc(-c3ccccc3)oc2C(F)(F)F)cn1,train,4
COCCN(CC1(C)CCOCC1)C(=O)C(C)Oc1ccccc1,train,5
COCCN(Cc1ccoc1)S(=O)(=O)c1cc(C)c(C)cc1C,train,3
COCCN1C(=O)C(=Cc2cc(OC)c(OC)c(OC)c2)C(C(=O)OC)=C1C,train,4
COCCN1C(=O)CN(Cc2ccc(C)cc2)C(=O)C1c1cccs1,train,2
COCCN1C(=O)c2ccccc2C(C(=O)NCCc2c[nH]c3ccccc23)C12CCCC2,train,13
COCCN1CC(C(=O)NCc2cc(OC)ccc2OC)CC1=O,train,6
COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1,train,12
COCCN1CCC(N2CCCN(S(=O)(=O)c3cccs3)CC2)C1=O,train,4
COCCN1CCC(NC(=O)Cc2cccc(OC)c2)CC1,train,5
COCCN1CCN(Cc2ccc(-c3[nH]nc4c3C(=O)c3c(NC(=O)NN5CCOCC5)cccc3-4)cc2)CC1,train,18
COCCNC(=O)C(Cc1ccccc1)NC(=O)c1nc(SC)ncc1Cl,train,9
COCCNC(=O)CSP(=S)(OC)OC,test,8
COCCNC(=O)CSc1[nH]c(-c2ccc(C)cc2)nc1-c1ccccc1,train,14
COCCNC(=O)CSc1nc2ccsc2c(=O)n1CCC(C)C,val,4
COCCNC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12,train,7
COCCNC(=O)Cc1c(OC)ccc2cc(Br)ccc12,train,5
COCCNC(=O)NCC1CCN(C(=O)NC(C)(C)C)CC1,train,8
COCCNC(=O)Nc1c(C(=O)OC)sc2nc(-c3ccccc3)nc(C)c12,train,9
COCCNC(=O)Nc1ccc2nc(-c3cccs3)c(-c3cccs3)nc2c1,train,12
COCCNC(=O)c1c(NC(=O)c2cc(-c3ccccc3O)[nH]n2)sc2c1CCCC2,train,10
COCCNC(=O)c1ccc2c(=O)n(CC(C)C)c(SCC(=O)c3ccc(F)cc3)nc2c1,val,10
COCCNC(=O)c1nnn2c1c(=O)[nH]c1cc(C)ccc12,train,15
COCCNC1CCC(Nc2cc(-c3csc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1,train,5
COCCNCCc1cccc(Nc2ncc3c(n2)-c2ccccc2C(c2ccccc2F)C3)c1,train,5
COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)C5(C(=O)Nc6ccc(F)cc6)CC5)cc4F)c3s2)nc1,train,24
COCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccc(F)cc5)cc4F)c3s2)nc1,train,16
COCCNS(=O)(=O)c1cccc2cnccc12,val,10
COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N,train,5
COCCNc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N,train,5
COCCNc1nc(NCc2ccc3c(c2)OCO3)nc2nccnc12,train,4
COCCNc1nc(Nc2ccc(OC)cc2)c2nccnc2n1,train,6
COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1,train,5
COCCNc1oc(-c2ccccc2C)nc1S(=O)(=O)c1ccccc1,test,5
COCCOC(=O)C(C#N)(C(=O)c1ccccc1C(F)(F)F)c1ccc(C(C)(C)C)cc1,train,6
COCCOC(=O)C(C#N)=Cc1cc(OC)c(OC)cc1OC,val,3
COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,train,26
COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,train,19
COCCOC(=O)C1=C(C)N=C2CC(c3ccc(Cl)cc3)CC(=O)C2C1c1ccc(O)c(OC)c1,test,6
COCCOC(=O)C1=C(C)N=C2CCCC(=O)C2C1c1cc(Br)c(O)c(OC)c1,test,7
COCCOC(=O)C1=C(C)N=C2CCCC(=O)C2C1c1cc(Cl)c(O)c(OC)c1,train,6
COCCOC(=O)C1C(=N)OC2=C(C(=O)CC(C)(C)C2)C1c1cccnc1,test,5
COCCOC(=O)C1C(=N)Oc2c(c(=O)sc3ccccc23)C1c1cccnc1,test,10
COCCOC(=O)C1C(=N)Oc2c(oc(CO)cc2=O)C1c1ccccc1F,train,6
COCCOC(=O)N1CCN(S(=O)(=O)c2cc(F)c(Oc3ccc(Cl)cc3)c(F)c2)C(C(O)=NO)C1,train,9
COCCOC(=O)Nc1ccc(C)c(NC(=O)OCCOC)c1,train,16
COCCOC(=O)Nc1cccc(N)c1,train,11
COCCOC(=O)c1c(C)n(-c2ccc(Br)cc2)c2ccc(O)cc12,test,3
COCCOC(=O)c1c(C)n(-c2ccc(C)c(Cl)c2)c2c1cc(O)c1ccccc12,train,7
COCCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2c1cc(O)c1ccccc12,train,4
COCCOC(=O)c1c(C)n(-c2cccc(C)c2)c2c1cc(O)c1ccccc12,train,5
COCCOC(=O)c1c(C)n(-c2cccc(Cl)c2)c2c1cc(O)c1ccccc12,test,4
COCCOC(=O)c1c(C)n(CCC2=CCCCC2)c2c1cc(O)c1ccccc12,train,5
COCCOC(=O)c1c(C)n(CCCNc2ccc(Cl)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc12,train,8
COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12,train,7
COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2)c2ccc(O)cc12,test,8
COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc12,train,7
COCCOC(=O)c1c(C)n(CCCNc2ccc([N+](=O)[O-])cc2Cl)c2ccc(O)cc12,train,6
COCCOC(=O)c1c(C)n(CCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c2c1cc(O)c1ccccc12,test,7
COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2)c2c1cc(O)c1ccccc12,train,7
COCCOC(=O)c1c(C)n(CCNc2ccc([N+](=O)[O-])cc2Cl)c2c1cc(O)c1ccccc12,val,7
COCCOC(=O)c1c(C)n(CCOCc2ccc(Cl)cc2)c2ccc(O)cc12,train,3
COCCOC(=O)c1c(C)n(CCOc2ccc(C)cc2)c2c1cc(O)c1ccccc12,train,7
COCCOC(=O)c1c(C)n(CCOc2ccc(Cl)cc2C)c2c1cc(O)c1ccccc12,train,5
COCCOC(=O)c1c(C)n(CCOc2cccc(Cl)c2Cl)c2c1cc(O)c1ccccc12,train,7
COCCOC(=O)c1c(C)n(CCOc2cccc(OC)c2)c2c1cc(O)c1ccccc12,train,6
COCCOC(=O)c1c(C)n(CCOc2ccccc2Cl)c2c1cc(O)c1ccccc12,train,7
COCCOC(=O)c1c(C)n(CCSc2ccccc2)c2c1cc(O)c1ccccc12,train,7
COCCOC(=O)c1c(C)n(CCc2cccc3ccccc23)c2c1cc(O)c1ccccc12,train,3
COCCOC(=O)c1c(C)n(Cc2ccc(C(C)(C)C)cc2)c2c1cc(O)c1ccccc12,train,4
COCCOC(=O)c1c(C)n(Cc2ccccc2)c2c1cc(O)c1ccccc12,test,7
COCCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(O)cc12,test,3
COCCOC(=O)c1c(C)n(Cc2ccccc2Cl)c2c1cc(O)c1ccccc12,train,5
COCCOC(=O)c1c(C)n(Cc2ccccc2Cl)c2ccc(O)cc12,train,4
COCCOC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12,train,3
COCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3c(C)cc(C)cc3C)cc12,train,10
COCCOC(=O)c1c(N)n(CCc2ccc(OC)c(OC)c2)c2nc3ccccc3nc12,train,12
COCCOC(=O)c1ccccc1C(=O)OCCOC,train,3
COCCOC1CCC(Nc2cc(=O)n(C)c3ccc(-c4cncs4)cc23)CC1,val,12
COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2,train,12
COCCOCCOC,train,7
COCCOCCOCCO,train,9
COCCOCCOCCOC,train,6
COCCOCCOCCOCCOC,val,24
COCCOCCOCCOCCOC(=O)OC[n+]1ccc(N=C(NC#N)NCCCCCCOc2ccc(Cl)cc2)cc1,test,4
COCCOCCOCCOCCOCCO,train,3
COCCOCCOCCOCCOCCOC,test,3
COCCOCCOc1ccc(C2=NC(C)(C(=O)O)CS2)c(O)c1,train,15
COCCOCCc1c(C)c2cc(OC)c(O)c(C=O)c2oc1=O,train,11
COCCOCCc1c(C)c2cc(OC)c(O)cc2oc1=O,train,8
COCCOc1cc(C(=O)NCc2nnnn2-c2ccc(C)cc2)ccn1,train,20
COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1,train,24
COCCOc1cc(F)c2c(Nc3ccc(NC(=O)OC(C)(C)C)cc3)ncnc2c1,val,5
COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1,train,5
COCCOc1cc2nccc(Nc3[nH]nc(C)c3C)c2cc1S(=O)(=O)C(C)(C)C,train,11
COCCOc1ccc(-c2cn(-c3ccccc3)c3[nH]cnc(=O)c23)cc1,val,5
COCCOc1ccc(C(=O)N2CCC(OCC3CC3)C2)cc1,train,5
COCCOc1ccc(N2CCN(CCn3ncc4c3nc(N)n3nc(-c5ccco5)nc43)CC2)cc1,train,6
COCCOc1ccc2c(c1)ncn2-c1ccc2cccc(N3CCC(N)CC3)c2n1,train,5
COCCOc1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC)nc(OC)n1,train,9
COCCOc1cnc(Sc2cc(C)c(-c3csc(NC(=O)c4ccncc4)n3)c(C)c2)cn1,train,11
COCCOc1cnc2ccn(C(C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)c(=O)c2c1,train,13
COCCOc1cnn(-c2nc(OC)cc(OC)n2)c(=O)c1Cl,train,4
COCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2ccc(NC(=O)CCl)cc2)n1,train,6
COCCOc1nc(-c2ccc(Cl)nc2)nc2c1CN(C(=O)c1ncn3ccccc13)CC2,test,4
COCCOc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)O)cc3)c2n1,train,10
COCCc1ccc(OCC(O)CNC(C)C)cc1,train,49
COCCc1noc(CCCN=C(C)C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4C3(C)C2=O)n1,test,51
COCCn1c(-c2ccc(Cl)cc2Cl)nc2oc3ccccc3c(=O)c2c1=O,train,4
COCCn1c(C(=O)N2CCC(Oc3nccs3)C2)cc2c(=O)n3ccccc3nc21,train,5
COCCn1c(C(=O)NCCc2c[nH]c3ccc(OC)cc23)cc2ccccc21,train,15
COCCn1c(C(=O)NCCc2c[nH]c3ccccc23)cc2ccccc21,train,10
COCCn1c(C)c(C(=O)OC)c2cc(O)c3ccccc3c21,train,2
COCCn1c(C)c(C)sc1=NC(=O)C1C(C)(C)C1(C)C,train,4
COCCn1c(C)cc(C(=O)CSc2nc(C)cc(C)c2C#N)c1C,test,5
COCCn1c(C)cc(C)c(C(=O)N2CCN(S(=O)(=O)C(C)C)CC2)c1=O,train,4
COCCn1c(C)cc(C)c(C(=O)Nc2ccc3occc(=O)c3c2)c1=O,train,5
COCCn1c(CCc2ccccc2)nnc1SCC(=O)N1CCCCC1C,train,8
COCCn1c(NC(CO)c2ccc(OC)c(OC)c2)nc2c1c(=O)n(C)c(=O)n2C,test,10
COCCn1c(O)cn(C2CCN(C(=O)C(C)(C)C)CC2)c1=O,train,2
COCCn1c(SCC(=O)c2ccccc2)nc2c(c1=O)SC(C)C2,train,5
COCCn1c2c([n+](Cc3cnccn3)c1C)C(=O)c1ccccc1C2=O,train,5
COCCn1cc(C(=O)NC(Cc2ccccc2)c2nc3ccccc3[nH]2)c2ccccc21,train,12
COCCn1cc(C(=O)NC2CCCc3c2[nH]c2ccccc32)c2ccccc21,val,48
COCCn1cc(C(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21,train,10
COCCn1cc(C(=O)NCCc2c[nH]c3ccccc23)c2ccccc21,train,13
COCCn1cc(CC(=O)NCCc2c[nH]c3ccc(F)cc23)c2ccccc21,train,10
COCCn1cc(CC(=O)Nc2n[nH]c(Cc3ccc(OC)cc3)n2)c2ccccc21,train,11
COCCn1ccc2c(OCC(=O)N3CCn4c(nnc4C(F)(F)F)C3)cccc21,test,5
COCCn1cnc2c(N3CCN(c4nc5c(OC)ccc(C)c5s4)CC3)ncnc21,train,5
COCCn1nc(C2CCCN(C(=O)CC(C)C)C2)n(C2CC2)c1=O,train,4
COCCn1nnc2ccc(NC(=O)CCCCCNc3ccc4c(cc3=O)C(NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)cc2c1=O,train,31
COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1,train,31
COCP(=O)(c1ccccc1)c1ccccc1,train,16
COC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,14
COCc1c(-c2ccc(F)cc2)c(=CCC(O)CC(O)CC(=O)O)c(C(C)C)nc1=C(C)C,train,12
COCc1c(-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)c(F)c2)c2c(N)ncnn2c1CN1CCOCC1,test,11
COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(C=O)c1O2,test,1
COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(CO)c1O2,train,10
COCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(O)c1O2,train,8
COCc1c(O)c2c(c3c1OC(=O)c1c(C)cc(O)c(C=O)c1O3)C(OC)OC2=O,train,1
COCc1c(O)cc(C)cc1Oc1c(C)c2c(c(O)c1O)C(=O)OC2,train,8
COCc1c(O)cc2c(c1O)C(=O)c1c(O)cc(O)cc1C2=O,train,6
COCc1cc(=O)n(CC(=O)Nc2ccc3c(c2)CCC3)c(-c2ccncc2)n1,train,12
COCc1cc(=O)n(Cc2ncc(C)c(OC)c2C)c(N2CCCC2)n1,train,5
COCc1cc(=O)n2[nH]c(N3CCNCC3)nc2n1,train,9
COCc1cc(C)nc(OCC(=O)NN=Cc2ccncc2)c1C#N,test,5
COCc1cc(C)nc2sc(C(=O)Nc3cc(Br)cc4cccnc34)c(N)c12,train,4
COCc1ccc(-c2ccc(N(CC(N)C(C)OC)C(=O)C3CC3c3ccccn3)cc2)cc1,train,5
COCc1ccc(C(=O)Nc2cc(C)nc3c(F)cc(F)cc23)o1,train,9
COCc1cn(C2CC3CCC(C2)N3CC(F)(F)F)nn1,train,5
COCc1cn(C2CCN(C(=O)Nc3c(F)cccc3F)C2)nn1,train,8
COCc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1,train,51
COCc1cncc(-c2cnc3c(c2)CCCN3C(N)=O)c1,test,5
COCc1n[nH]c(-c2ccc(NC(=O)CNc3ccc4c(cc3=O)C(NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)cc2)n1,train,54
COCc1n[nH]c(NC(=O)CC(Cn2cccc2)c2ccc(Cl)cc2)n1,train,10
COCc1nc2c(=O)n(C)c(=O)n(CC(C)C)c2[nH]1,train,1
COCc1nc2nccc(-c3ccc(Br)s3)n2n1,train,5
COCc1nn2c(CN3CC(CC(F)(F)Cl)CC3=O)c(C(F)(F)F)nc2s1,train,13
COCc1nnc(N2CC(Oc3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1,train,4
COCc1nnc(SCC(=O)c2ccc3c(c2)OCO3)n1-c1ccccc1,train,3
COCc1noc(C2CCCCN2Cc2nc(-c3ccccn3)no2)n1,val,5
COCc1nsc(N2CCN(c3ncc(F)cn3)CC2)n1,train,4
COCn1nnc2ccccc21,train,9
CON(C(=O)c1cn(C)nc1C(F)F)C(C)Cc1c(Cl)cc(Cl)cc1Cl,train,9
CON(C(C)=O)c1ccccc1C(=O)CC(N)C(=O)O,val,1
CON(C)C(=O)N1N=C(c2cc(F)ccc2F)SC1(CCCN)c1ccccc1,train,5
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,train,6
CON(C)C(=O)Nc1ccc(Br)cc1,train,41
CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,train,36
CON(C)C(=O)Nc1ccc(Cl)cc1,train,24
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(C)=O)CSC12)c1csc(N)n1,train,15
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1,train,1
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1,train,10
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CSC12)c1csc(N)n1,train,2
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CSC12)c1csc(N)n1,train,6
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC12)c1csc(N)n1,train,7
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[n+]3cccc4c3CCCC4)CSC12)c1csc(N)n1,train,4
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1csc(N)n1,train,3
CON=C(C(=O)NC1C(=O)N2C(C(=O)OC(C)OC(C)=O)=C(COC(N)=O)CSC12)c1ccco1,val,3
CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1,val,5
CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)CSC12)c1csc(N)n1,train,15
CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1,train,4
CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CSC12)c1nsc(N)n1,train,5
CON=C(C(=O)O)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1,train,9
CON=C(C(=O)O)c1ccccc1COc1ccccc1C,train,16
CON=C(C(=O)OC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1,train,48
CON=C(C(=O)OC)c1ccccc1COc1ccccc1C,train,38
CON=C(C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F,train,41
CON=C(Cc1cccnc1)c1ccc(Cl)cc1Cl,train,1
CON=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)NOC)cc3)o2)cc1,train,5
CON=C1CC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)OC(C(C)=CC(C)C)C1C,train,18
CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,train,4
CON=CC1=CCCN(C)C1,train,1
CON=CNC(=O)c1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C,train,5
CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1,train,16
CONC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O,train,1
COP(=O)(CCC(=O)NCO)OC,train,3
COP(=O)(NC(C)=O)SC,train,50
COP(=O)(O)OC,train,5
COP(=O)(OC)C(O)C(Cl)(Cl)Cl,train,24
COP(=O)(OC)OC,train,13
COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,train,6
COP(=O)(OC)OC(C)=CC(=O)N(C)C,train,15
COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,train,6
COP(=O)(OC)OC1=C(Cl)C2C=CCC12,train,7
COP(=O)(OC)OC=C(Cl)Cl,train,40
COP(=O)(OC)Oc1ccc(S(C)(=O)=O)c(C)c1,train,9
COP(=O)(OC)Oc1ccc(SC)c(C)c1,train,9
COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21,train,7
COP(=S)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-],train,7
COP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,train,9
COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl,test,6
COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,test,2
COP(=S)(OC)Oc1ccc(C#N)cc1,train,9
COP(=S)(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1,train,11
COP(=S)(OC)Oc1ccc(S(C)(=O)=O)c(C)c1,train,9
COP(=S)(OC)Oc1ccc(S(C)=O)c(C)c1,train,14
COP(=S)(OC)Oc1ccc(SC)c(C)c1,train,19
COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,train,4
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1,test,23
COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,train,9
COP(=S)(OC)SCC(=O)N(C)C=O,train,8
COP(=S)(OC)SCC(=O)N(c1ccc(Cl)cc1)C(C)C,test,6
COP(=S)(OC)SCC(=O)N1CCOCC1,train,8
COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,train,4
COP(=S)(OC)SCn1nnc2ccccc2c1=O,train,22
COP(N)(=O)SC,train,13
COP(N)(=S)Oc1ccccc1C(=O)OC(C)C,train,8
COP1(=O)OCC2COC(=O)C2=C(C)O1,test,2
COP1(=S)OCc2ccccc2O1,train,9
COc1[nH]c(=O)c(C(=O)C(C)CC(C)C(Cl)CCl)c(O)c1OC,train,1
COc1[nH]c(C=CC(C)CC=CC(C)=CC(C)C(O)C2(C)OC2C)c(C)c(=O)c1OC,train,1
COc1[nH]c(CC(C)O)c(C)c(=O)c1OC,train,1
COc1[nH]c(CO)c(C)c(=O)c1OC,train,1
COc1c(-c2c(C)cc(OC)c3c(OC)cccc23)c(O)cc2c1C(C)NC(C)C2,train,3
COc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O,train,32
COc1c(-c2ccc(O)c(OC3OC(CO)C(O)C(O)C3O)c2)oc2cc(O)cc(O)c2c1=O,test,14
COc1c(-c2ccc(O)c(OC3OCC(O)C(O)C3O)c2)oc2cc(O)cc(O)c2c1=O,train,31
COc1c(-c2ccc(O)cc2)cc(OC)c2c1oc1cc(O)c(OC3OC(CO)C(O)C3O)cc12,train,5
COc1c(-c2ccc(O)cc2)oc2cc(O)cc(O)c2c1=O,train,84
COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C,train,13
COc1c(-c2ccccc2)cc(OC2OC(C(=O)O)C(O)C(O)C2O)c(-c2ccccc2)c1O,train,10
COc1c(-c2ccccc2)oc2c(OC)c(O)cc(O)c2c1=O,train,5
COc1c(-c2ccccc2)oc2c(ccc3ccoc32)c1=O,train,95
COc1c(-c2ccccc2)oc2c(ccc3occc32)c1=O,train,23
COc1c(-c2ccccc2)oc2c3c(ccc2c1=O)OC(C)(C)C=C3,val,19
COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O,train,6
COc1c(-c2coc3cc4c(cc3c2=O)CC(O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2,train,11
COc1c(-c2coc3cc4c(cc3c2=O)CC(OC(C)=O)C(C)(C)O4)ccc2c1C=CC(C)(C)O2,test,16
COc1c(B(O)O)cccc1-c1[nH]c2ccc3nncc3c2c2c1CCC2,train,5
COc1c(Br)cc(Br)cc1Oc1c(Br)cc(O)c(O)c1Br,train,1
COc1c(Br)cc(Br)cc1Oc1c(O)c(Br)c(Br)c(Cl)c1Br,test,1
COc1c(Br)cc(Br)cc1Oc1c(O)cc(Br)cc1Br,train,1
COc1c(C(=O)CC(=O)c2ccccc2)ccc2occc12,train,43
COc1c(C(=O)CC(OC)c2ccccc2)ccc2occc12,train,18
COc1c(C(=O)NCCN2CCCCC2C)sc2cc(Cl)ccc12,train,6
COc1c(C(C#N)N2N=C(C)CC2(C)C)ccc(Cl)c1Cl,val,4
COc1c(C(C)=O)c2c(C)cc3c(OC)c(=O)c(O)c4cc(OC)c5c(OC)cc(O)c6c(c1O)c2c3c4c56,train,4
COc1c(C(C)C)c(O)c(O)c2c1C(OC)C1OC(=O)C23CCCC(C)(C)C13,train,5
COc1c(C(C)C)cc2c(c1O)C1(C(=O)O)CCCC(C)(C)C1CC2,train,17
COc1c(C(C)C)oc2cc3oc(=O)ccc3cc12,test,2
COc1c(C(CC(C)C)OC(C)=O)ccc(Oc2c(O)cc(C)cc2C=CC(C)=O)c1C(=O)O,train,10
COc1c(C(CC(C)C)OC(C)=O)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2,train,16
COc1c(C(O)CC(C)C)ccc2c1C(=O)OCc1cc(C)cc(O)c1O2,val,8
COc1c(C)c(C(=O)c2ccc(N)c(C(=O)O)c2)n2ccccc12,train,10
COc1c(C)c(C(C)(O)C(O)C(C)=CC(C)=CC2(C)OC(C)C3(C)OC23)oc(=O)c1C,train,12
COc1c(C)c(C(C)(O)C=C(C)C(O)C(C)=CC2(C)OC(C)C3(C)OC23)oc(=O)c1C,train,23
COc1c(C)c(O)c(C(=O)O)c2c1C(=O)OC2O,train,22
COc1c(C)c(O)c(C)c(C)c1C(=O)Oc1c(C)c(C)c(C(=O)O)c(OC)c1C,train,12
COc1c(C)c(O)c(C)c(O)c1C(=O)CCc1ccccc1,test,17
COc1c(C)c(O)c(CO)c2c1C(=O)OC2OC,train,1
COc1c(C)c(O)c(CO)c2c1C(=O)OC2OCCc1ccc(O)cc1,train,1
COc1c(C)c(O)c(CO)c2c1C(=O)OC2OCCc1ccccc1,train,1
COc1c(C)c(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1C,train,4
COc1c(C)c(O)c2c(c1C)OC(c1ccc(O)cc1)CC2=O,train,1
COc1c(C)c(O)cc(C)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1C,train,1
COc1c(C)c(O)cc2[o+]c(-c3ccccc3)ccc12,train,5
COc1c(C)c(OC(=O)c2c(C)c(C)c(OC(=O)c3c(C)cc(O)c(C)c3O)c(C)c2OC)c(C)c(C)c1C(=O)O,train,30
COc1c(C)c(OC(=O)c2c(C)cc(O)c(C)c2O)cc(C)c1C(=O)O,train,1
COc1c(C)c(OC)c(-c2c(O)c(C(C)=O)c(OC)c(C)c2OC)c(O)c1C(C)=O,train,1
COc1c(C)c(OCC(O)C(C)(C)O)cc(CO)c1CO,train,20
COc1c(C)c(OCC(O)C(C)(C)O)cc2c1CNC2=O,val,4
COc1c(C)c(OCC(O)C(C)(C)O)cc2c1COC2=O,train,7
COc1c(C)c(OCC=C(C)C)cc(CO)c1CO,train,13
COc1c(C)c(OCC=C(C)C)cc2c1C(=O)NC2=O,train,2
COc1c(C)c(OCC=C(C)C)cc2c1CNC2=O,train,6
COc1c(C)c(OCC=C(C)C)cc2c1COC2=O,train,1
COc1c(C)c2c(c(C)c1Cl)C(=O)Oc1c(C)c(O)c(Cl)c(C)c1O2,train,1
COc1c(C)c2c(c(C)c1Cl)Oc1c(C)c(O)c(Cl)c(C)c1C(=O)O2,train,1
COc1c(C)c2c(c(C)c1Cl)Oc1c(C)c(O)cc(C)c1C(=O)O2,train,1
COc1c(C)c2c(c(C)c1Cl)Oc1c(C)c(OC)c(Cl)c(C)c1C(=O)O2,train,1
COc1c(C)c2c(c(C)c1Cl)Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2,train,4
COc1c(C)c2c(c(C)c1Cl)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,val,3
COc1c(C)c2c(c(C=O)c1Cl)Oc1c(C)c(O)c(Cl)c(C)c1C(=O)O2,train,1
COc1c(C)c2c(c(C=O)c1Cl)Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2,val,1
COc1c(C)c2c(c(O)c1CC=C(C)C(O)CC(=O)O)C(=O)OC2,train,17
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2,train,101
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,val,10
COc1c(C)c2c(c(O)c1CC=C(C)CCC=C(C)CCC(=O)O)C(=O)OC2,train,36
COc1c(C)c2c(c(O)c1CC=C(C)CCCC(C)C(=O)O)C(=O)OC2,test,22
COc1c(C)c2c(c(OC)c1OC)COC2=O,test,2
COc1c(C)cc(NC(=O)c2nn(Cc3ccc(F)cc3)c3c2CN(C(=O)c2ccc[nH]2)CC3(C)C(N)=O)cc1C,train,19
COc1c(C)cc(O)c2c(=O)c3c(O)c(Cl)cc(Cl)c3oc12,train,1
COc1c(C)cc(O)c2c(=O)c3c(O)c(Cl)ccc3oc12,test,1
COc1c(C)cc(O)c2c(=O)c3c(O)ccc(Cl)c3oc12,val,1
COc1c(C)cc(OC)c2c(=O)c3c(O)c(Cl)ccc3oc12,train,1
COc1c(C)cc(OC)c2c(=O)c3c(O)ccc(Cl)c3oc12,train,1
COc1c(C)cc(S(=O)(=O)Nc2ccc(CC(=O)NC3CC3)cc2)cc1C,train,12
COc1c(C)cc2oc3c(Cl)cc(Cl)c(O)c3c(=O)c2c1C,train,1
COc1c(C)cccc1C(=O)Nc1ccc2c(c1)NC(=O)CO2,train,9
COc1c(C)cccc1C(=O)Nc1ccc2oc(=O)ccc2c1,train,8
COc1c(C)cnc(CS(=O)c2nc3ccsc3[nH]2)c1C,train,10
COc1c(C)cnc(CSc2nc(=O)c3ccccc3[nH]2)c1C,train,5
COc1c(C)cnc(Cn2c(=O)n(Cc3ccc(F)cc3)c(=O)c3sccc32)c1C,train,5
COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)nc(N)nc32)c1C,train,1
COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C,train,1
COc1c(C2=C(C)C3C(CCCN4C(C5CC(C)C(=O)O5)CCC34)O2)oc(O)c1C,train,39
COc1c(C2=CC(=O)CC(OC)C(=O)O2)cc(O)c(-c2ccc(O)cc2)c1O,train,11
COc1c(C2=CC(=O)N(C)C2=O)c2c(n1C)C(=O)c1ccccc1C2=O,train,72
COc1c(C2COc3cc(O)c(CC=C(C)C)c(O)c3C2=O)ccc(O)c1CC=C(C)C,val,12
COc1c(C2COc3cc4c(c(O)c3C2=O)C=CC(C)(C)O4)ccc(O)c1CC=C(C)C,train,15
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,val,29
COc1c(C=CC(=O)c2ccc(O)c(CC=C(C)C)c2)ccc(O)c1O,test,12
COc1c(C=CC(=O)c2ccc(O)c(O)c2)ccc(O)c1CC=C(C)C,train,3
COc1c(C=CC(=O)c2ccc(O)cc2)ccc(O)c1CC=C(C)C,val,34
COc1c(C=CC(=O)c2ccc(O)cc2)ccc(O)c1O,train,47
COc1c(C=CC(=O)c2ccc3c(c2)OCCO3)cc2c(c1OC)OCO2,train,4
COc1c(C=O)c(O)cc2c1C(=O)c1ccccc1C2=O,train,2
COc1c(CC(=O)c2cc3c(cc2O)OC(C)(C)C(O)C3)ccc2c1C=CC(C)(C)O2,train,17
COc1c(CC(C)O)c2c3c(CC(C)O)c(OC)c(=O)c4c(O)cc5c(c6c(cc(O)c(c1=O)c62)OCO5)c43,train,4
COc1c(CC=C(C)C)c(O)c(C(=O)O)c(CCc2ccccc2)c1CC=C(C)C,train,28
COc1c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c1C(=O)c1ccc(O)cc1,train,3
COc1c(CC=C(C)C)c(O)c2c(=O)c3c(O)ccc(O)c3oc2c1CC=C(C)C,train,1
COc1c(CC=C(C)C)c(O)c2c(=O)c3cccc(O)c3n(C)c2c1CC=C(C)C,train,12
COc1c(CC=C(C)C)c(O)cc2c1C1Oc3cc(O)c(CC=C(C)C)cc3C1CO2,test,2
COc1c(CC=C(C)C)c(O)cc2c1CC(c1ccc(O)c(CC=C(C)C)c1O)CO2,train,76
COc1c(CC=C(C)C)c(O)cc2c1CC(c1ccc(O)cc1O)CO2,train,63
COc1c(CC=C(C)C)c(O)cc2oc(-c3ccc(O)cc3O)cc12,train,2
COc1c(CC=C(C)C)c(O)cc2oc(=O)c(-c3ccc(O)cc3O)cc12,val,37
COc1c(CC=C(C)C)cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1CC=C(C)C,train,23
COc1c(CCC(=O)O)cccc1OC1OC(CO)C(O)C(O)C1O,train,18
COc1c(CN)cc(CN)cc1OCCCN1Cc2ccccc2C1,train,5
COc1c(CO)c(O)cc2c1C(=O)c1ccccc1C2=O,train,1
COc1c(CO)c(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc2c1C(=O)c1ccccc1C2=O,train,19
COc1c(Cl)c(C)c(Cl)c(O)c1C(=O)c1c(O)cc(O)cc1C(=O)O,train,5
COc1c(Cl)c(C)c(OC)c(Oc2c(Cl)c(OC)c(Cl)c3c2C(=O)OC3)c1Cl,train,1
COc1c(Cl)c(C)c2c(=O)c3c(O)c(Cl)c(O)c(Cl)c3oc2c1Cl,train,1
COc1c(Cl)c(C)c2c(=O)c3c(O)c(Cl)c(O)cc3oc2c1Cl,val,1
COc1c(Cl)c(C)c2c(=O)c3c(O)c(Cl)c(OC)c(Cl)c3oc2c1Cl,train,1
COc1c(Cl)c(C)c2c(=O)c3c(O)cc(O)cc3oc2c1Cl,train,1
COc1c(Cl)c(C)c2c(c1Cl)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2,train,1
COc1c(Cl)c(C)c2c(c1Cl)OC(=O)c1c(cc(O)c(Cl)c1C)O2,train,1
COc1c(Cl)c(O)c2c(=O)c3c(C)c(Cl)c(O)c(Cl)c3oc2c1Cl,train,1
COc1c(Cl)c(O)c2c(=O)c3c(C)cc(O)c(Cl)c3oc2c1Cl,train,6
COc1c(Cl)cc(C(=O)O)cc1Cl,test,1
COc1c(Cl)cc(Cl)cc1CNCc1cccs1,train,2
COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C,train,13
COc1c(Cl)ccc(-c2nc(C(=O)OCc3ccccc3)c(Cl)c(N)c2F)c1F,train,5
COc1c(Cl)ccc(Cl)c1C(=O)O,train,7
COc1c(Cl)ccc2c(=O)c3c(O)c4c5c(c3oc12)OCOC5C(OC)c1cc2c(c(O)c1-4)C(=O)N(C)C(OC)C2O,train,5
COc1c(Cl)ccc2oc3cc4c(c(OC)c3c(=O)c12)C1C=COC1O4,train,20
COc1c(F)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,train,1
COc1c(F)cccc1C(=O)N1CC(C)CCC1CNc1ccc(Br)cn1,train,4
COc1c(I)cc(Oc2c(I)cc(CC(N)C(=O)O)cc2I)cc1I,train,3
COc1c(N)ccc2c1CCCC(N1CCN(CCO)CC1)C2,train,5
COc1c(N2CC3CCCNC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,train,11
COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,train,17
COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(C)(=O)=O,train,7
COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)NC(=O)c4ccc(NC(=O)C(C)=Cc5ccc(O)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O,train,2
COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(CC#N)NC(=O)c4ccc(NC(=O)C(C)=Cc5ccc(OC(N)=O)cc5)cc4)cc3)c(OC)c2O)ccc(C(=O)O)c1O,train,1
COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(NC(=O)c4ccc(NC(=O)C(C)=Cc5ccc(O)cc5)cc4)C(C#N)OC)cc3)c(OC)c2O)ccc(C(=O)O)c1O,train,1
COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(NC(=O)c4ccc(NC(=O)C(C)=Cc5ccc(O)cc5)cc4)C(OC)C(N)=O)cc3)c(OC)c2O)ccc(C(=O)O)c1O,train,1
COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(NC(=O)c4ccc(NC(=O)C(C)=Cc5ccc(OC(N)=O)cc5)cc4)C(C#N)OC)cc3)c(OC)c2O)ccc(C(=O)O)c1O,val,1
COc1c(NC(=O)c2ccc(NC(=O)c3ccc(NC(=O)C(NC(=O)c4ccc(NC(=O)C(C)=Cc5ccc(OC(N)=O)cc5)cc4)C(OC)C(N)=O)cc3)c(OC)c2O)ccc(C(=O)O)c1O,train,1
COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCCCC1,val,11
COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOCC1,train,10
COc1c(Nc2ncc(Cl)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc2c1CCC(N1CCOCC1)CC2,train,11
COc1c(O)c(=O)c2c(C)cc(=O)c3c(O)occ1c32,val,4
COc1c(O)c(=O)n2c3ccccc3c3ccnc1c32,val,5
COc1c(O)c(C(=O)C=Cc2ccccc2)c(OC)c(OC)c1OC,val,16
COc1c(O)c(C)c(C=CC(C)=CCC=C(C)C)c(O)c1OC,train,2
COc1c(O)c(C)c(C=CC(C)=CCC=C(C)CCC=C(C)CCC=C(C)C)c(O)c1OC,train,2
COc1c(O)c(C)c(C=CC(C)=CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)c(O)c1OC,train,1
COc1c(O)c(C)c(C=CC(C)=CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)c(O)c1OC,train,8
COc1c(O)c(C)c(C=CC(C)=CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)c(O)c1OC,train,61
COc1c(O)c(C)c(C=CC(C)=CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)c(O)c1OC,train,75
COc1c(O)c(C)c(C=CCCCCCCCCO)c(O)c1OC,train,1
COc1c(O)c(C)c(C=CCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1OC,train,3
COc1c(O)c(C)cc2oc(NC(C)C(=O)O)c(O)c(=O)c12,val,11
COc1c(O)c(CCN(C)C)c2ccc3ccccc3c2c1O,train,1
COc1c(O)c(Cl)c(O)c2c(=O)c3c(C)c(Cl)c(O)c(Cl)c3oc12,train,1
COc1c(O)c(Cl)c2c(c1O)C(=O)OC(C)C2O,train,5
COc1c(O)c(O)c(-c2c(O)c(O)c(OC)c3oc4ccccc4c23)c2c1oc1ccccc12,train,4
COc1c(O)c(O)c2oc(-c3ccccc3)cc(=O)c2c1OC,train,18
COc1c(O)c(O)cc(C)c1C(=O)Oc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1,val,1
COc1c(O)c(O)cc2oc3ccccc3c(=O)c12,train,1
COc1c(O)c(OC)c(C(=O)C2CC=C(CCC=C(C)C)CC2c2ccccc2)c(O)c1OC,train,2
COc1c(O)c(OC)c2c3c1CCN=C3C(C)(O)c1cc(O)ccc1-2,train,1
COc1c(O)c(OC)c2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,val,25
COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(=O)c5c(O)c(OC)c6c(c(c1CC(C)(O)C6C(C)=O)c23)c54,test,86
COc1c(O)c2c(=O)cc(OC)c3c4c(OC)cc(O)c5c(O)c(OC)c6c(C(C)=O)c(C)cc1c(c23)c6c54,train,82
COc1c(O)c2c3c(c1OC)-c1ccc(O)cc1C(C)(C)C3=NCC2,train,1
COc1c(O)c2c3c(c1OC)-c1ccccc1C(O)C3NCC2,train,1
COc1c(O)c2c3c(c1OC)-c1ccccc1CC3NCC2,train,1
COc1c(O)c2c3c(c1OC)CCNC3Cc1ccccc1-2,val,1
COc1c(O)c2c3c4c1Oc1cc5c(cc1O4)C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)NCC5,val,1
COc1c(O)cc(-c2coc3cc(O)cc(O)c3c2=O)cc1C=CC(C)C,train,2
COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc1O,train,40
COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(C)C(OC(C)=O)C(O)C2O)cc1O,test,15
COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)cc1O,train,4
COc1c(O)cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2OC2C(C)OC(O)C(O)C2O)cc1O,train,1
COc1c(O)cc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc1O,val,1
COc1c(O)cc(C(=O)O)cc1O,train,3
COc1c(O)cc(C(=O)OC2Cc3c(O)cc(O)cc3OC2c2cc(O)c(O)c(O)c2)cc1O,train,1
COc1c(O)cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2)c1OC,train,1
COc1c(O)cc(C2CCC3(CC=C(C)C)C(=O)C=C4OC(C(C)(C)O)CC42C3=O)cc1C=CC(C)C,train,1
COc1c(O)cc(C2CCC3(CC=C(C)C)C(=O)C=C4OC(C)(C)C(O)CC42C3=O)cc1C=CC(C)C,train,1
COc1c(O)cc(C2CCC3(CC=C(C)C)C(=O)CC(=O)C2(CC=C(C)C)C3=O)cc1C=CC(C)C,train,1
COc1c(O)cc(C2CCC34CC(C(C)(C)O)OC3=CC(=O)C2(CC=C(C)C)C4=O)cc1C=CC(C)C,train,1
COc1c(O)cc(C2CCC34CC(O)C(C)(C)OC3=CC(=O)C2(CC=C(C)C)C4=O)cc1C=CC(C)C,train,1
COc1c(O)cc(C2c3c(c4ccccc4oc3=O)OC(=N)C2C#N)cc1[N+](=O)[O-],train,3
COc1c(O)cc(C=CC(C)CCCC(C)C(=O)C=CC(C)(C)O)c(CCN(C)C)c1Br,train,1
COc1c(O)cc(C=CC(C)CCCC(C)C(=O)C=CC(C)C)c(CCN(C)C)c1Br,train,1
COc1c(O)cc(C=CC(C)CCCC(C)C(O)CC=C(C)C)c(CCN(C)C)c1Br,train,1
COc1c(O)cc(C=Cc2cc(O)cc(O)c2)cc1O,train,20
COc1c(O)cc(CCN(C)C)c2ccc3ccccc3c12,train,1
COc1c(O)cc(O)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c1C,train,1
COc1c(O)cc(O)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2)c1C,train,1
COc1c(O)cc(O)c2c(=O)c3ccc(O)cc3oc12,train,6
COc1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,train,49
COc1c(O)cc(O)cc1O,val,4
COc1c(O)cc2c(=O)c3c(O)c4c(cc3oc2c1C=CC(C)C)OC(C)(C)C=C4,val,1
COc1c(O)cc2c(=O)c3c(O)cc(O)c(CC=C(C)C)c3oc2c1C=CC(C)C,train,29
COc1c(O)cc2c(=O)oc3c(O)c(O)cc4c(=O)oc1c2c34,test,1
COc1c(O)cc2c(=O)oc3c(OC)c(OC4OC(CO)C(O)C(O)C4O)cc4c(=O)oc1c2c34,train,20
COc1c(O)cc2c(O)c1C=C(C)CC(OC)C(O)C(C)C=C(C)C(OC(N)=O)C(OC)C=CC=C(C)C(=O)N2,train,5
COc1c(O)cc2c(c1O)C(=O)CC(c1ccccc1)O2,train,1
COc1c(O)cc2c(c1O)C(=O)OC(C)C2,train,1
COc1c(O)cc2c(c1O)C(=O)OC(C)C2O,train,18
COc1c(O)cc2c(c1O)C(=O)OC(C)C2Oc1cc2c(c(O)c1OC)C(=O)OC(C)C2O,train,38
COc1c(O)cc2c(c1O)C(=O)c1c(cc(C)c(O)c1OC)C2=O,test,71
COc1c(O)cc2c(c1O)C(C(C)O)OC2=O,train,13
COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O,test,118
COc1c(O)cc2c(c1OC)-c1c(cc(O)c(OC)c1OC)CC(C)C(C)C2,test,44
COc1c(O)cc2c(c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,train,8
COc1c(O)cc2c(c1OC)-c1nccc(C)c1C2=O,train,1
COc1c(O)cc2c3c1-c1cc4c(cc1CC3NCC2)OCO4,test,1
COc1c(O)cc2c3c1-c1ccccc1C(O)C3N(C)CC2,train,1
COc1c(O)cc2c3c1-c1ccccc1C(O)C3NCC2,train,1
COc1c(O)cc2c3c1-c1ccccc1CC3N(C)CC2,train,2
COc1c(O)cc2c3c1-c1ccccc1CC3NCC2,train,2
COc1c(O)cc2c3c1C1(C=CC(=O)C=C1)CC3N(C)CC2,train,3
COc1c(O)cc2cc(C)oc(=O)c2c1O,train,16
COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c1O,test,11
COc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c(=O)c2c1O,train,2
COc1c(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,train,16
COc1c(O)cc2oc(-c3ccc(O)cc3)c(OC)c(=O)c2c1O,train,15
COc1c(O)cc2oc(-c3ccc(O)cc3)c(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)c(=O)c2c1O,train,35
COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,train,61
COc1c(O)cc2oc(-c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(=O)c2c1O,train,14
COc1c(O)cc2oc(-c3ccccc3)c(OC)c(=O)c2c1O,train,1
COc1c(O)cc2oc(-c3ccccc3)cc(=O)c2c1O,val,25
COc1c(O)cc2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2c1C=CC(C)CCC=C(C)C,train,6
COc1c(O)cc2oc3c(CC=C(C)CO)c(O)cc(O)c3c(=O)c2c1C=CC(C)CCC=C(C)C,train,7
COc1c(O)cc2oc3c(O)cccc3c(=O)c2c1O,train,6
COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1C=CC(C)C,train,112
COc1c(O)cc2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2c1CCC(C)(C)O,train,41
COc1c(O)cc2oc3cc(O)c(CCC(C)(C)O)c(O)c3c(=O)c2c1C=CC(C)C,train,38
COc1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1C=CC(C)CCC=C(C)C,train,3
COc1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1C=CC(C)CCCC(C)(C)O,train,5
COc1c(O)cc2oc3cc(O)cc(O)c3c(=O)c2c1CCC(C)(O)CCC=C(C)C,train,6
COc1c(O)cc2oc3cc(O)ccc3c(=O)c2c1O,train,1
COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1C=CC(C)C)C=CC(C)(C)O4,train,7
COc1c(O)cc2oc3cc4c(c(O)c3c(=O)c2c1C=CC(C)C)CCC(C)(C)O4,train,61
COc1c(O)cc2oc3cccc(O)c3c(=O)c2c1O,test,1
COc1c(O)cc2oc3cccc(OC)c3c(=O)c2c1O,train,1
COc1c(O)cc2oc3ccccc3c(=O)c2c1OC,train,1
COc1c(O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,train,83
COc1c(O)ccc(O)c1-c1cc(=O)c2c(O)cc(O)c(OC)c2o1,train,1
COc1c(O)ccc2c(=O)c3c(O)c(C4OC(CO)C(O)C(O)C4O)c(O)cc3oc12,train,34
COc1c(O)ccc2c(=O)c3c(O)cc(O)c(OC)c3n(C)c12,train,11
COc1c(O)ccc2c(=O)c3c(O)cccc3oc12,val,6
COc1c(O)ccc2c(=O)c3c(OC)cccc3oc12,train,6
COc1c(O)ccc2c(=O)c3ccccc3oc12,test,1
COc1c(O)ccc2c(C3OC(CO)C(O)C(O)C3O)c3cc(C)cc(O)c3c(O)c12,train,17
COc1c(O)ccc2c1-c1c(OC)c(O)cc3c1C(C2)NCC3,train,1
COc1c(O)ccc2c1-c1c3c(cc4c1C(C2)N(C)CC4)OCO3,train,1
COc1c(O)ccc2c1-c1c3c(cc4c1C(C2)NCC4)OCO3,test,1
COc1c(O)ccc2c1C(=O)N1CCc3cc4c(cc3C1C2)OCO4,train,2
COc1c(O)ccc2c1C(=O)c1c(C)ccnc1-2,train,1
COc1c(O)ccc2c1C(=O)c1ccccc1C2=O,train,1
COc1c(O)ccc2c1C(OC)N(C)c1c-2ccc2cc3c(cc12)OCO3,train,1
COc1c(O)ccc2c1CN1CCc3cc4c(cc3C1C2)OCO4,train,1
COc1c(O)ccc2oc(-c3ccccc3)cc(=O)c12,train,6
COc1c(O)cccc1O,train,3
COc1c(OC(C)=O)c(=O)n2c3ccccc3c3ccnc1c32,val,1
COc1c(OC(C)=O)cc2oc(-c3ccc(OC(C)=O)cc3)cc(=O)c2c1OC(C)=O,train,1
COc1c(OC)c(-c2c[nH]c3ccccc23)c(OC)c(OC)c1-c1c[nH]c2ccccc12,train,1
COc1c(OC)c(O)c2c3c(cc4ccccc42)NC(=O)c13,val,11
COc1c(OC)c(OC)c2c(ccc3ccccc32)c1CCN(C)C,test,1
COc1c(OC)c2c3c(c1OC)C(O)CNC3C(C)(C)c1ccccc1-2,val,1
COc1c(OC)c2c3c(c1OC)C(O)CNC3C(C)(O)c1ccccc1-2,test,1
COc1c(OC)c2c3c(ncc(OC)c3c1OC)C(=O)c1ccccc1-2,train,1
COc1c(OC)c2c3c(nccc3c1OC)C(=O)c1cc(O)ccc1-2,train,2
COc1c(OC)c2c3c(nccc3c1OC)C(=O)c1ccccc1-2,train,1
COc1c(OC)c2occc2c2oc(=O)ccc12,test,70
COc1c(OC2OC(C(=O)O)C(O)C(O)C2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,val,84
COc1c(OC2OC(C(=O)O)C(O)C(O)C2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,train,32
COc1c(OC2OC(C(=O)O)C(O)C(O)C2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,test,27
COc1c(OC2OC(C(=O)O)C(O)C(O)C2O)cc2oc(-c3ccccc3O)cc(=O)c2c1O,train,12
COc1c(OC2OC(C)C(O)C(O)C2O)cc2oc(-c3ccc(O)cc3)c(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)c(=O)c2c1O,test,32
COc1c(OC2OC(CO)C(O)C(O)C2O)c(CCC(=O)O)cc2ccoc12,train,11
COc1c(OC2OC(CO)C(O)C(O)C2O)c(O)c2oc(=O)ccc2c1O,train,13
COc1c(OC2OC(CO)C(O)C(O)C2O)c(OC)c2oc(=O)ccc2c1O,train,18
COc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12,val,10
COc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c2c(=O)c3c(O)ccc(O)c3oc12,train,6
COc1c(OC2OC(CO)C(O)C(O)C2O)cc(O)c2c(=O)cc(-c3ccccc3)oc12,train,11
COc1c(OC2OC(CO)C(O)C(O)C2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2,test,8
COc1c(OC2OC(CO)C(O)C(O)C2O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O,val,2
COc1c(OC2OC(CO)C(O)C(O)C2O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c1O,train,41
COc1c(OC2OC(CO)C(O)C(O)C2O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O,train,60
COc1c(OC2OC(CO)C(O)C(O)C2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,train,32
COc1c(OC2OC(CO)C(O)C(O)C2O)ccc(O)c1C(=O)OCc1ccccc1OC1OC(CO)C(O)C(O)C1O,train,18
COc1c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)cc2occ(-c3ccc(O)cc3)c(=O)c2c1O,test,20
COc1c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2c1OC,train,12
COc1c(OC2OC(COC3OCC(O)(CO)C3O)C(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)C(O)C2O)cc2occ(-c3ccc4c(c3)OCO4)c(=O)c2c1OC,train,2
COc1c(OC2OCC(O)C(O)C2O)c(O)c2oc(-c3ccccc3)cc(=O)c2c1O,train,1
COc1c(OC2OCC(O)C(O)C2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,train,1
COc1c(OC2OCC(O)C(OC3OCC(O)C(O)C3O)C2O)cc2oc(-c3ccccc3)cc(=O)c2c1O,train,1
COc1c(OCC=C(C)CC2C=C(C)C(=O)O2)ccc2ccc(=O)oc12,train,23
COc1c(OCCCN2CCOCC2)ccc2c3n(c(=NC(=O)c4cnc(N)nc4)nc12)CCN3,train,4
COc1c2c(c(C(=O)C=CC(C)=Cc3ccccc3)c3c1OCO3)CCN(C)C2,train,36
COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C(C(C)(C)O)C(C)(CCC(=O)O)C1C2,train,34
COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C3(O)C(C)(C)OC(=O)CCC3(C)C1C2,train,2
COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(O)(CCC3(C)C1C2)OC4(C)C,train,7
COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(CC(O)C3(C)C1C2)OC4(C)C,test,5
COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(CC(OC(C)=O)C3(C)C1C2)OC4(C)C,test,11
COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(CCC3(C)C1C2)OC4(C)C,train,6
COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(CCC3(C)C1C2)OC4(C)CO,train,12
COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C34OC(OC)(OC3(C)C)C(O)CC4(C)C1C2,test,6
COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(O)C3C(C)(C)OC(=O)CCC3(C)C1C2,train,9
COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC(OC(C)=O)C34OC(OC)(CCC3(C)C1C2)OC4(C)C,val,19
COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CC3(O)OCC4(C)OC5(OC)CCC(C)(C1C2)C43O5,val,3
COc1c2c(c(C)c3c1C(=O)OC3)OC1(C)CCC3(C(C)(C)O)OC(=O)CCC3(C)C1C2,train,6
COc1c2c(c(CO)c3c1C(=O)OC3)OC1(C)CCC3(O)C(C)(C)OC(=O)CCC3(C)C1C2,train,4
COc1c2c(c(COc3ccc4c(c3)OCO4)c(OC)c1OC)C(=O)OC2,train,4
COc1c2c(c(CSc3nnnn3-c3ccccc3)c(OC)c1OC)C(=O)OC2,train,4
COc1c2c(c(Cl)c(-c3cc(CO)on3)c1OC)OCO2,train,4
COc1c2c(c(O)c3c(=O)c4c(O)cccc4oc13)C1CCCC(C)(O2)O1,train,1
COc1c2c(c(O)c3c(=O)c4c(OC)c(O)ccc4oc13)C1CCCC(C)(O2)O1,train,18
COc1c2c(c(O)c3c(=O)c4c(OC)c(OS(=O)(=O)O)ccc4oc13)C1CCCC(C)(O2)O1,train,8
COc1c2c(c(O)c3c(=O)c4c(OC)cccc4oc13)C1CCCC(C)(O2)O1,train,5
COc1c2c(c(O)c3c1C(O)Cc1cc4c(c(O)c1-3)C(=O)OC(C)C4)C(=O)c1cccc(O)c1C2=O,train,3
COc1c2c(c(OC)c3oc(=O)ccc13)OC(C)(C)C=C2,train,27
COc1c2c(c([N+](=O)[O-])c(OC)c1OC)C(=O)OC2,test,3
COc1c2c(c3c4c(nccc14)C(=O)c1ccccc1-3)OCO2,train,1
COc1c2c(c3c4c(nccc14)C(C)(C)c1cc(O)ccc1-3)OCO2,train,1
COc1c2c(cc3c(-c4ccc5c(c4)OCO5)c4c(cc13)C(=O)OC4)OCO2,train,10
COc1c2c(cc3c1-c1c(cc4c(c1OC)OCO4)CC(C)C(C)C3)OCO2,test,49
COc1c2c(cc3c1C(CC(O)C(C)C)N(C)CC3)OCO2,train,24
COc1c2c(cc3c1C(c1c(O)c4ccccc4oc1=O)N(C)CC3)OCO2,train,66
COc1c2c(cc3c1OCO3)CCN(C)C2,train,16
COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2,train,53
COc1c2c(cc3oc(=O)ccc13)OC(C)(C)C=C2,test,8
COc1c2c(cc3oc(=O)ccc13)OC(C)(C)CC2=O,train,25
COc1c2c(cc3oc(C)cc(=O)c13)OC(C(C)(C)OC1OC(CO)C(O)C(O)C1O)C2,test,10
COc1c2c(cc3oc(CO)cc(=O)c13)OC(C(C)(C)O)C2,train,17
COc1c2c(cc3oc(CO)cc(=O)c13)OC(C(C)(C)OC1OC(CO)C(O)C(O)C1O)C2,train,108
COc1c2c(cc3oc(COC4OC(CO)C(O)C(O)C4O)cc(=O)c13)OC(C(C)(C)O)C2,val,75
COc1c2c(cc3oc4c(C(O)CC(C)(C)O)ccc(O)c4c(=O)c13)OC1OC=CC21,val,2
COc1c2c(cc3oc4c(C(O)CC(C)(C)O)ccc(O)c4c(=O)c13)OC1OC=CC21O,train,1
COc1c2c(cc3oc4c(CCC(C)(C)O)ccc(O)c4c(=O)c13)OC1OC=CC21,train,1
COc1c2c(cc3oc4c(CCC(C)(C)O)ccc(O)c4c(=O)c13)OC1OC=CC21O,train,3
COc1c2c(cc3oc4cccc(O)c4c(=O)c13)OC1OC=CC21O,train,14
COc1c2c(cc3occ(-c4ccc(OC5OC(CO)C(O)C(O)C5O)cc4)c(=O)c13)OCO2,train,25
COc1c2c(cc3occ(-c4ccc(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)cc4)c(=O)c13)OCO2,train,15
COc1c2c(cc3occ(-c4ccc5c(c4)OCO5)c(=O)c13)OC(C)(C)C=C2,train,11
COc1c2c(nc3ccccc13)OC(C(C)(O)CO)C2,test,7
COc1c2c(nc3occc13)C(CC=C(C)C)(OC)C(=O)C=C2,train,70
COc1c2c(nc3occc13)C(CC=C(C)C)(OC)C(O)CC2,train,9
COc1c2c3c(c(OC)c1OC)-c1ccc(O)cc1C(C)(C)C3=NCC2,train,1
COc1c2c3c(c(OC)c1OC)-c1ccccc1C(C)(C)C3NCC2,train,1
COc1c2c3c(c(OC)c1OC)-c1ccccc1C(O)C3NCC2,train,1
COc1c2c3c(c(OC)c1OC)-c1ccccc1CC3NCC2,train,1
COc1c2c3c(c4c1OCO4)-c1c(O)cccc1CC3N(C)CC2,train,1
COc1c2c3c(c4c1OCO4)-c1c(O)cccc1CC3NCC2,train,1
COc1c2c3c(c4c1OCO4)-c1ccc(O)cc1C(C)(O)C3=NCC2,test,1
COc1c2c3c(c4c1OCO4)-c1ccccc1C(O)C3N(C)CC2,train,1
COc1c2c3c(c4c1OCO4)-c1ccccc1C(O)C3[N+](C)([O-])CC2,train,1
COc1c2c3c(c4c1OCO4)-c1ccccc1CC3N(C)CC2,train,1
COc1c2c3c(c4c1OCO4)-c1ccccc1CC3NCC2,train,1
COc1c2cc(C(C)(C)C)cc1Cc1cc(C(C)(C)C)cc(c1O)Cc1cc(C(C)(C)C)cc(c1OC)Cc1cc(C(C)(C)C)cc(c1O)C2,val,4
COc1c2cc(c(O)c1OC)-c1cc(ccc1O)CCC(O)CCCC2,train,23
COc1c2cc(c(O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1,train,6
COc1c2cc(c(OC3OC(CO)C(O)C(O)C3O)c1OC)CCCCC(O)CCc1ccc(O)c-2c1,train,5
COc1c2ccc(C(=O)N3CCCc4cnccc43)cc2nn1C,test,6
COc1c2ccc(O)cc2nc2occc12,train,2
COc1c2cccc(C)c2c(C=O)c2c(COC(C)=O)coc12,train,1
COc1c2ccccc2c(OC)c2c(C)cc(=O)[nH]c12,train,1
COc1c2ccccc2nc2occc12,test,31
COc1c2ccoc2c(CC(O)C(C)(C)O)c2oc(=O)ccc12,train,27
COc1c2ccoc2c(CC=C(C)C)c2oc(=O)ccc12,train,27
COc1c2ccoc2c(OC(C)=O)c2oc(C)cc(=O)c12,train,29
COc1c2ccoc2c(OC)c2oc(=O)ccc12,train,81
COc1c2ccoc2c(OCC(O)C(C)(C)O)c2oc(=O)ccc12,train,66
COc1c2ccoc2c(OCC2OC2(C)C)c2oc(=O)ccc12,train,54
COc1c2ccoc2c(OCC=C(C)C)c2oc(=O)ccc12,train,79
COc1c2ccoc2cc2oc(=O)ccc12,train,94
COc1c2ccoc2cc2oc(C)cc(=O)c12,train,29
COc1c2ccoc2cc2oc(COC3OC(CO)C(O)C(O)C3O)cc(=O)c12,train,15
COc1c2ccoc2nc2c(O)c(O)ccc12,val,1
COc1c2ccoc2nc2c(O)cccc12,train,6
COc1c2ccoc2nc2c(OC)c(O)ccc12,val,6
COc1c2ccoc2nc2c(OC)c(OC3OC(C)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3OC(C)=O)ccc12,train,12
COc1c2ccoc2nc2c(OC)c(OCC(O)C(C)(C)O)ccc12,train,14
COc1c2ccoc2nc2c(OC)cccc12,train,1
COc1c2occc2c(OC)c2c(=O)cc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)oc12,test,52
COc1c2occc2c(OC)c2c(=O)cc(C)oc12,train,69
COc1c2occc2c(OCC=C(C)C)c2ccc(=O)oc12,train,38
COc1c2occc2cc2ccc(=O)oc12,train,210
COc1c[nH]c(=O)c2ccccc12,test,20
COc1c[nH]ccc1=O,train,6
COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(O)c1O,train,1
COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2OC2OC(CO)C(O)C(O)C2O)cc(O)c1O,train,20
COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O,train,4
COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2OC2OC(CO)C(O)C(O)C2O)ccc1O,train,13
COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2OC2OCC(O)C(O)C2O)ccc1O,val,1
COc1cc(-c2[o+]c3cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c3cc2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O,train,1
COc1cc(-c2[o+]c3cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c3cc2OC2OC(CO)C(O)C(O)C2O)ccc1O,train,10
COc1cc(-c2[o+]c3cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c3cc2OC2OC(COC3OC(C)C(OC(=O)C=Cc4ccc(O)cc4)C(O)C3O)C(O)C(O)C2O)cc(O)c1O,train,3
COc1cc(-c2c(=C(O)NCCc3ccc(O)cc3)c(=C(O)NCCc3ccc(O)cc3)cc3cc(OC)c(O)c(OC)c23)cc(OC)c1O,train,13
COc1cc(-c2c(C#N)c(N)nc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)c2C#N)cc(OC)c1OC,train,6
COc1cc(-c2c(C)c(C)c(O)c3c2CC(OC)C(=O)C3)ccc1O,train,42
COc1cc(-c2c(C)cc(O)cc2OC2OC(CO)C(O)C(O)C2O)oc(=O)c1,train,203
COc1cc(-c2c3c4cc(OC)c(OS(=O)(=O)O)cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)ccc1O,val,1
COc1cc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)O)c(OC)cc5c24)CCc2cc(OC)c(OC)cc2-3)ccc1O,train,1
COc1cc(-c2cc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc(OC)c1OC,train,5
COc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2C)cc(OC)c1OC,test,5
COc1cc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)ccc1O,train,1
COc1cc(-c2cc(-c3cccc(O)c3)cnc2N)cc(OC)c1OC,val,5
COc1cc(-c2cc(-c3ccccc3)c(C#N)c(=O)[nH]2)cc(OC)c1OC,train,5
COc1cc(-c2cc(-c3ccncc3)nc(N3CCOCC3)n2)cc(OC)c1OC,train,6
COc1cc(-c2cc(=NCC3CCCO3)c3ccccc3o2)ccc1O,train,4
COc1cc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(O)C4O)c(OC)cc3o2)ccc1O,train,2
COc1cc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)c(O)cc3o2)ccc1O,train,3
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=Cc4ccc(O)c(O)c4)c(O)cc3o2)ccc1O,train,10
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=Cc4ccc(O)cc4)c(O)cc3o2)ccc1O,train,6
COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc(O)c1OC,test,6
COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc(O)c1OC,train,66
COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc(OC)c1O,train,2
COc1cc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)ccc1O,train,83
COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc(OC)c1OC,val,9
COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(CO)C(O)C(O)C4O)cc3o2)ccc1O,train,11
COc1cc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)ccc1O,train,6
COc1cc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)ccc1O,train,3
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc(OC)c1O,train,23
COc1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O,train,26
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc(OC)c1O,train,5
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc(OC)c1OC1OC(CO)C(O)C(O)C1O,train,2
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc(OC)c1O,train,2
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)ccc1O,test,2
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4OC4OC(COC(=O)C=Cc5ccc(O)cc5)C(O)C(O)C4O)cc3o2)cc(OC)c1O,train,1
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)cc(OC)c1O,train,5
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)ccc1O,val,9
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3o2)cc(OC)c1O,train,1
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3o2)ccc1O,train,28
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc3o2)cc(OC)c1O,train,1
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc3o2)ccc1O,train,1
COc1cc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc(OC)c1OC,test,13
COc1cc(-c2cc(=O)c3c(O)cc(OS(=O)(=O)O)cc3o2)ccc1O,val,1
COc1cc(-c2cc(=O)c3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3o2)cc(OC)c1O,train,35
COc1cc(-c2cc(=O)c3cc(C)cc(C)c3o2)ccc1O,train,8
COc1cc(-c2cc(=O)c3cc(OCC(=O)NC4CCCCC4)ccc3o2)cc(OC)c1OC,train,5
COc1cc(-c2cc(=O)c3ccccc3o2)ccc1O,train,9
COc1cc(-c2cc(OP(=O)(O)O)cc(-c3cc(OC)c(OC)c(OC)c3)c2)cc(OC)c1OC,train,1
COc1cc(-c2cc3c(c(=O)o2)CC2(O)C(C)(CCC4(O)C(C)(C)C=CC(=O)C42C)O3)cc(OC)c1OC,train,6
COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F,train,8
COc1cc(-c2ccc(C(F)(F)F)cc2)nc(NC2CCCCC2)n1,train,5
COc1cc(-c2ccc(N)c(OC)c2)ccc1N,val,32
COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1-c1ccc(O)cc1,train,1
COc1cc(-c2ccc(O)cc2)c(OC)c(O)c1C1=CC(=O)OC1CC(=O)O,train,10
COc1cc(-c2ccccn2)nc(C=NO)c1SC,train,7
COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN(C)C,test,1
COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C,test,4
COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1,train,5
COc1cc(-c2cn[nH]c2)ccc1C(=O)Nc1ccc2c(c1)CCNCC2,test,5
COc1cc(-c2coc3c(C4OC(CO)C(O)C(O)C4O)c(O)ccc3c2=O)ccc1O,test,84
COc1cc(-c2coc3cc(O)c(OC)c(O)c3c2=O)cc(O)c1OC,test,150
COc1cc(-c2coc3cc(OC)c(OC)c(OC)c3c2=O)cc(OC)c1OC,train,14
COc1cc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c2=O)cc(O)c1OC,train,79
COc1cc(-c2coc3cc(OCc4ccccc4)c(OC)c(O)c3c2=O)cc(O)c1OC,train,3
COc1cc(-c2coc3cc(OCc4ccccc4)c(OC)c(O)c3c2=O)cc(OCc2ccccc2)c1OC,train,14
COc1cc(-c2coc3cc4c(c(OC)c3c2=O)OCO4)cc(OC)c1OC,train,36
COc1cc(-c2nc(C(=O)NC3CCCCC3)cc3c2[nH]c2ccccc23)cc(OC)c1OC,train,1
COc1cc(-c2nc(C(=O)NCC3CCCO3)cc3c2[nH]c2ccccc23)cc(OC)c1OC,train,1
COc1cc(-c2nc(CSc3nc4c(=O)[nH]c(C)nc4n3C)c(C)o2)cc(OC)c1OC,train,6
COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)sc2CCC2CCCCC2)c(OC)cc1Cl,train,12
COc1cc(-c2nc3c(n2O)C(=O)CC(C)(C)C3)cc(OC)c1OC,train,5
COc1cc(-c2nc3cccc(C)n3c2Nc2ccc3c(c2)OCCO3)ccc1O,train,5
COc1cc(-c2nc3ccccc3s2)ccc1O,val,5
COc1cc(-c2nn(C3CCC(N4CCN(C(C)=O)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1cc2ccccc2n1C,train,5
COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C,train,4
COc1cc(-c2nn(CNc3ccc(C)cc3)c(=S)o2)cc(OC)c1OC,train,2
COc1cc(-c2nnc(CSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)o2)cc(OC)c1OC,train,5
COc1cc(-c2nnc(CSc3nc4ccccc4c(=O)n3Cc3ccccc3)o2)cc(OC)c1OC,train,5
COc1cc(-c2nnc(CSc3nnc(-c4ccco4)n3-c3ccccc3)o2)cc(OC)c1OC,train,3
COc1cc(-c2nnc(NC(=O)c3ccc(C)cc3)o2)cc(OC)c1OC,val,2
COc1cc(-c2nnc(NC(=O)c3cccs3)o2)cc(OC)c1OC,train,4
COc1cc(-c2nnc(SCC(=O)N(C)C)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC,val,4
COc1cc(-c2nnc(SCC(=O)N(C)c3ccccc3)o2)cc(OC)c1OC,train,4
COc1cc(-c2nnc(SCC(=O)NN=Cc3cccnc3)n2-c2ccccc2)cc(OC)c1OC,train,6
COc1cc(-c2nnc(SCC(N)=O)n2-c2ccc3c(c2)OCO3)cc(OC)c1OC,train,5
COc1cc(-c2nnc(SCc3csc(-c4ccc(C)cc4)n3)o2)cc(OC)c1OC,train,3
COc1cc(-c2nnc3sc(-c4cc(CC(C)C)[nH]n4)nn23)cc(OC)c1OC,train,10
COc1cc(-c2noc(-c3ccccc3NC(=O)c3cccnc3)n2)cc(OC)c1OC,val,5
COc1cc(-c2oc(-c3ccc(O)c(OC)c3)c(C)c2C)ccc1O,train,16
COc1cc(-c2oc3c(O)c(O)cc(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c3c(=O)c2O)ccc1O,train,20
COc1cc(-c2oc3c(O)c(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2O)ccc1O,test,6
COc1cc(-c2oc3c(OC)c(O)cc(O)c3c(=O)c2O)ccc1O,train,13
COc1cc(-c2oc3c(OC)c(OC)cc(OC)c3c(=O)c2OC)cc(OC)c1OC,train,5
COc1cc(-c2oc3c(OC)c(OC4OC(COC(C)=O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2O)ccc1O,test,20
COc1cc(-c2oc3cc(=O)cc(O)c-3cc2OC2OC(CO)C(O)C(O)C2O)ccc1O,train,23
COc1cc(-c2oc3cc(=O)cc(O)c-3cc2OC2OCC(O)C(O)C2O)ccc1O,train,10
COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc(O)c1OC,train,2
COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc(OC)c1OC,train,3
COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)ccc1O,train,19
COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)ccc1O,train,24
COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)ccc1O,train,10
COc1cc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2OC2OCC(O)(CO)C2O)ccc1O,train,25
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(O)c1O,train,5
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc(OC)c1OC,train,1
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,train,137
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O,train,10
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)cc(O)c1OC,train,1
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O,train,44
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)ccc1O,train,254
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)ccc1OC1OC(CO)C(O)C(O)C1O,test,92
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)ccc1O,train,27
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(CO)C(OC3OC(C)C(O)C(O)C3O)C(O)C2O)ccc1O,train,10
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)cc(O)c1OC,train,2
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)ccc1O,test,130
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)ccc1O,train,98
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2OCC2OC(OC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)ccc1O,train,7
COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)cc(OC)c1OC,train,6
COc1cc(-c2oc3cc(O)ccc3c(=O)c2O)ccc1O,train,5
COc1cc(-c2oc3cc(OC)c(O)c(O)c3c(=O)c2OC)ccc1O,val,2
COc1cc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc(OC)c1OC,train,1
COc1cc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)ccc1O,train,67
COc1cc(-c2oc3cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc(O)c3c(=O)c2OC)ccc1O,train,25
COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2O)ccc1O,train,1
COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)ccc1O,train,1
COc1cc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)ccc1O,train,115
COc1cc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c(=O)c2OC)ccc1O,train,8
COc1cc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)cc(OC2OC(CO)C(O)C(O)C2O)c1O,train,2
COc1cc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)ccc1O,train,8
COc1cc(-c2oc3ccccc3c(=O)c2O)cc(OC)c1OC,train,6
COc1cc(-n2c(=S)[nH]c3ccccc3c2=O)c(Cl)cc1Cl,train,2
COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1,val,5
COc1cc(=O)c(C(=O)NC(C)C)nn1-c1ccc(F)cc1,val,5
COc1cc(=O)c2c(O)c3c(O)cc(C)oc3cc2c1,train,7
COc1cc(=O)n(-c2ccccc2)cc1C(=O)N1CCC(n2nccn2)C1,train,5
COc1cc(=O)n(C)c2c(OCC(O)C(C)(C)O)cccc12,train,3
COc1cc(=O)n(C)cc1C(=O)N1CCC(COc2ncc(Br)cn2)CC1,train,4
COc1cc(=O)oc(C(C)=CC(C)(O)C(O)C(C)=CC2(C)OC(C)C3(C)OC23)c1C,train,3
COc1cc(=O)oc(C(C)C(C)O)c1CO,train,17
COc1cc(=O)oc(C=CC=CC=CC(C)=CC2(C)OC(C)C(C)(O)C2O)c1C,train,20
COc1cc(=O)oc(C=CC=CC=CC2OC3OC(C)C(C)(O)C3(C)C2O)c1C,val,15
COc1cc(=O)oc(C=CC=CC=CC=CC2(C)OC(C)C(C)(O)C2O)c1C,train,5
COc1cc(Br)c(C2OCC3(O)C(c4cc(OC)c(OC)cc4Br)OCC23)cc1OC,val,68
COc1cc(Br)c(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC,train,2
COc1cc(Br)c(CCn2c(N)c(Br)c(=O)[nH]c2=O)cc1OC,train,8
COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC,train,2
COc1cc(Br)c(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,train,5
COc1cc(Br)c(Nc2nc(-c3c(C)nc4ncccn34)cs2)c(Br)c1,test,1
COc1cc(Br)c2oc(C3CCNCC3)cc2c1,train,5
COc1cc(Br)cc(CNCc2nc3ccccc3[nH]2)c1OC,train,10
COc1cc(Br)cc2cc(C(=O)N3CCN(c4ccc(C)c(Cl)c4)CC3)c(=O)oc12,train,5
COc1cc(Br)cc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c(=O)oc12,train,3
COc1cc(C#N)ccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C,train,6
COc1cc(C(=O)C(C)=C(C)C(=O)c2ccc(O)c(OC)c2)ccc1O,train,31
COc1cc(C(=O)C(O)CO)ccc1O,train,2
COc1cc(C(=O)C2(C)OC2(C)C(=O)c2ccc(O)c(OC)c2)ccc1O,train,19
COc1cc(C(=O)C=C2C(=O)Nc3ccccc32)cc(OC)c1OC,val,3
COc1cc(C(=O)C=Cc2ccc(OCC(N)=O)cc2)cc(OC)c1OC,train,8
COc1cc(C(=O)CC2(O)C(=O)N(Cc3c(Cl)cccc3Cl)c3ccccc32)cc(OC)c1OC,train,4
COc1cc(C(=O)CC2(O)C(=O)N(Cc3ccc(F)cc3)c3ccccc32)cc(OC)c1OC,val,8
COc1cc(C(=O)CC2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc(OC)c1OC,train,4
COc1cc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)ccc1O,train,5
COc1cc(C(=O)CCN(C)C)cc(OC)c1OC,train,3
COc1cc(C(=O)CCNc2ccc(C)c(Cl)c2)cc(OC)c1OC,train,4
COc1cc(C(=O)CCNc2ccc(F)c(Cl)c2)cc(OC)c1OC,train,6
COc1cc(C(=O)CCNc2ccc(F)cc2)cc(OC)c1OC,train,4
COc1cc(C(=O)CCNc2ccc(I)cc2)cc(OC)c1OC,train,6
COc1cc(C(=O)CCNc2ccc(OCc3ccccc3)cc2)cc(OC)c1OC,train,4
COc1cc(C(=O)CCNc2ccc(Oc3ccc(Cl)cc3)cc2)cc(OC)c1OC,train,5
COc1cc(C(=O)CCNc2cccc(Cl)c2)cc(OC)c1OC,train,6
COc1cc(C(=O)CCNc2cccc(F)c2)cc(OC)c1OC,test,5
COc1cc(C(=O)CN(Cc2ccccc2)Cc2ccccc2)ccc1O,val,5
COc1cc(C(=O)COCC(=O)c2cc(OC)c(C)cc2OC)c(OC)cc1C,train,1
COc1cc(C(=O)Cc2ccccc2)c(O)cc1O,train,4
COc1cc(C(=O)N(CCC2CCCN2C)CC(C)=Cc2ccccc2F)cc(OC)c1OC,train,17
COc1cc(C(=O)N(CCCc2ccccc2)Cc2ccc(CC(=O)O)cc2)cc(OC)c1C,train,8
COc1cc(C(=O)N(Cc2ccco2)Cc2cc3ccc(C)cc3[nH]c2=O)cc(OC)c1OC,train,8
COc1cc(C(=O)N(Cc2nc(-c3cccc(C)c3)no2)C(C)C)cc(OC)c1OC,val,4
COc1cc(C(=O)N2CC(N)CCC2C)cc2nc(-c3cc4cccnc4n3CC3CC3)n(C)c12,train,5
COc1cc(C(=O)N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C,train,5
COc1cc(C(=O)N2CCC(O)C(N)C2)cc2nc(-c3cc4ccccc4n3CC3CC3)n(C)c12,val,5
COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1,train,10
COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2cc(-c4cncc(C(=O)O)c4)ccc2O3)cc2c1c(C)cn2C1CC1,train,9
COc1cc(C(=O)N2CCCc3cccc(OC)c32)cc(OC)c1OC,train,3
COc1cc(C(=O)N2CCCc3cccc(OCCNC(C)=O)c32)cc(OC)c1OC,train,6
COc1cc(C(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc(OC)c1OC,train,2
COc1cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)nc2c(F)cc(F)cc12,train,5
COc1cc(C(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)cc(OC)c1OC,train,3
COc1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc(OC)c1OC,train,3
COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(NC(C)=O)cc3)CC2)cc(OC)c1OC,val,5
COc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc([NH+]=C(C)O)cc3)CC2)cc(OC)c1OC,val,2
COc1cc(C(=O)N2CCN(c3cccc(C)c3C)CC2)cc(OC)c1OC,train,3
COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,train,3
COc1cc(C(=O)N2N=C3CCCCC3C2(O)C(F)(F)F)cc(OC)c1OC,val,2
COc1cc(C(=O)N2c3ccccc3C(C)=CC2(C)C)cc(OC)c1OC,train,2
COc1cc(C(=O)N2c3ccccc3CC2C)cc(OC)c1OC,train,3
COc1cc(C(=O)NC(=S)Nc2cccc(Cl)c2C)cc(OC)c1OC,train,6
COc1cc(C(=O)NC(=S)Nc2cccc(Cl)c2N2CCCC2)cc(OC)c1OC,train,5
COc1cc(C(=O)NC(C(=O)O)C(C)C)cc(OC)c1OC,train,14
COc1cc(C(=O)NC(C(=O)OCCC(C)C)c2ccccc2)cc(OC)c1OC,train,3
COc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,train,13
COc1cc(C(=O)NC(c2ccccc2)c2c(O)ccc3ccccc23)cc(OC)c1OC,train,15
COc1cc(C(=O)NC2CCCCC2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,train,4
COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC,val,7
COc1cc(C(=O)NC2CCN(C)CC2)c(F)cc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,test,9
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,train,27
COc1cc(C(=O)NC2Cc3ccccc3NC2=O)cc(OC)c1OC,train,5
COc1cc(C(=O)NCC(C)NC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,train,7
COc1cc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc(OC)c1OC,val,14
COc1cc(C(=O)NCC23CC4CC(C2)CC(c2ccc(C)c(C)c2)(C4)C3)cc(OC)c1OC,val,7
COc1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(OC)c1OC,train,5
COc1cc(C(=O)NCCC(=O)NC(Cc2ccccc2)C(=O)O)cc(OC)c1OC,train,10
COc1cc(C(=O)NCCC2CCCC2)cc(OC)c1OC,train,5
COc1cc(C(=O)NCCOc2ccc(C)c(C)c2)cc(OC)c1OC,train,7
COc1cc(C(=O)NCCOc2ccc(C)cc2)cc(OC)c1OC,train,8
COc1cc(C(=O)NCCOc2ccccc2-c2ccccc2)cc(OC)c1OC,train,7
COc1cc(C(=O)NCCOc2ccccc2C)cc(OC)c1OC,train,7
COc1cc(C(=O)NCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1O,test,5
COc1cc(C(=O)NCCc2c(C)[nH]c3ccccc23)cc(OC)c1OC,train,4
COc1cc(C(=O)NCCn2ncc3c(N4CC(C)OC(C)C4)ncnc32)cc(OC)c1OC,train,8
COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,train,1
COc1cc(C(=O)NCc2ccc3c(c2)OCO3)c(Br)c(OC)c1OC,val,4
COc1cc(C(=O)NCc2cccnc2)ccc1OCc1ccc(Cl)cc1,val,8
COc1cc(C(=O)NNC(=O)C2CC=CCC2C(=O)O)cc(OC)c1OC,test,5
COc1cc(C(=O)NNC(=O)CCCCCCCC(=O)NNC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,train,7
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,train,15
COc1cc(C(=O)Nc2c(C)c(C)c3c(c2C)NC(=O)CO3)cc(OC)c1OC,train,7
COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)ccc1Oc1cc([N+](=O)[O-])cc(C(F)(F)F)c1,test,5
COc1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)ccc1Oc1cc([N+](=O)[O-])cc(C(F)(F)F)c1,train,6
COc1cc(C(=O)Nc2cc(C)c(O)cc2C(C)C)cc(OC)c1OC,train,10
COc1cc(C(=O)Nc2cc(C)c(OCC(=O)N3CCOCC3)c(C)c2)cc(OC)c1OC,train,7
COc1cc(C(=O)Nc2cc(OC(F)(F)F)ccc2-n2cncn2)ccc1OCC1CC1,train,10
COc1cc(C(=O)Nc2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)c(Br)c(OC)c1OC,train,6
COc1cc(C(=O)Nc2ccc(-n3nc(C)cc3Cl)cc2)cc(OC)c1OC,train,8
COc1cc(C(=O)Nc2ccc(Br)c(Cl)c2)cc(OC)c1OC,train,6
COc1cc(C(=O)Nc2ccc(C(=O)NCc3ccccc3)cc2)cc(OC)c1OC,train,7
COc1cc(C(=O)Nc2ccc(C(=O)OCC(C)C)cc2)cc(OC)c1OC,train,10
COc1cc(C(=O)Nc2ccc(C(=O)c3cccs3)cc2)cc(OC)c1OC,train,7
COc1cc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc(OC)c1OC,train,7
COc1cc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc(OC)c1OC,val,6
COc1cc(C(=O)Nc2ccc(CN3CCCC3)cc2)cc(OC)c1OC,test,6
COc1cc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc(OC)c1OC,train,6
COc1cc(C(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)cc(OC)c1OC,train,5
COc1cc(C(=O)Nc2ccc3c(c2)ncn3C)cc(OC)c1OC,train,6
COc1cc(C(=O)Nc2ccc3ncn(C)c3c2)cc(OC)c1OC,test,8
COc1cc(C(=O)Nc2cccc(-c3nncn3C)c2)cc(OC)c1OC,train,8
COc1cc(C(=O)Nc2cccc(C#N)c2)cc(OC)c1OC,train,8
COc1cc(C(=O)Nc2cccc3cccnc23)c(Br)c(OC)c1OC,train,3
COc1cc(C(=O)Nc2ccccc2-c2cn3c(CN4CCNCC4)csc3n2)cc(OC)c1OC,train,5
COc1cc(C(=O)Nc2ccccc2C#N)cc(OC)c1OC,train,6
COc1cc(C(=O)Nc2ccccc2C(=O)NCc2ccccc2)cc(OC)c1OC,test,8
COc1cc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2)cc(OC)c1OC,val,7
COc1cc(C(=O)Nc2ccccc2Cl)cc(OC)c1OC,train,2
COc1cc(C(=O)Nc2ccccc2NC(=O)c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC,train,7
COc1cc(C(=O)Nc2ccccc2OC(C)C)cc(OC)c1OC,val,4
COc1cc(C(=O)Nc2cccnc2)cc(OC)c1OC,test,8
COc1cc(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc(OC)c1OC,val,5
COc1cc(C(=O)Nc2nccs2)cc(OC)c1OC,train,6
COc1cc(C(=O)O)c2c(=O)c3c(O)c4c(cc3oc2c1)COC4=O,train,1
COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)c(OC)c(O)c(C=O)c1O2,train,1
COc1cc(C(=O)O)c2c(c1C)OC(=O)c1c(C)cc(O)c(C=O)c1O2,test,5
COc1cc(C(=O)O)c2cccc(C)c2c1,train,2
COc1cc(C(=O)O)cc(O)c1O,train,2
COc1cc(C(=O)O)cc(OC)c1O,test,293
COc1cc(C(=O)O)cc(OC)c1OC,train,31
COc1cc(C(=O)O)cc(OC)c1OS(=O)(=O)O,train,2
COc1cc(C(=O)O)ccc1NC(=O)C1NC(CC(C)(C)C)C(C#N)(c2ccc(Cl)cc2F)C1c1cccc(Cl)c1F,train,8
COc1cc(C(=O)O)ccc1NC(=O)c1ccc(NC(=O)c2ccc(NC(=O)C(CC#N)NC(=O)c3ccc(NC(=O)C(C)=Cc4ccc(O)cc4)cc3)cc2)c(OC)c1O,train,1
COc1cc(C(=O)O)ccc1O,train,150
COc1cc(C(=O)O)ccc1OC(C)Cc1cc(OC)c(OC)c(OC)c1,train,7
COc1cc(C(=O)O)ccc1OC1OC(CO)C(O)C(O)C1O,train,5
COc1cc(C(=O)O)ccc1OC1OC(COC(=O)c2ccc(O)c(O)c2)C(O)C(O)C1O,test,12
COc1cc(C(=O)O)ccc1OC1OC(COS(=O)(=O)O)C(O)C(O)C1O,train,2
COc1cc(C(=O)O)ccc1Oc1ccc(C(O)C(O)CO)cc1OC,train,6
COc1cc(C(=O)O)nc2ccccc12,train,4
COc1cc(C(=O)OC(c2ccccc2)c2nccc3ccccc23)cc(OC)c1OC,train,3
COc1cc(C(=O)OC2(C(=O)O)CC3CCC(C2)N3C)cc(OC)c1OC,train,9
COc1cc(C(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)ccc1O,train,162
COc1cc(C(=O)OC2CC(C)=CCCC3(C)OC3C(O)C2C(C)C)cc(OC)c1OC,train,96
COc1cc(C(=O)OC2CC3CCC(C2)N3)ccc1O,train,24
COc1cc(C(=O)OC2CC3CCC(C2)N3C)ccc1O,train,4
COc1cc(C(=O)OC2CC3CCC2(C)C3(C)C)ccc1O,train,6
COc1cc(C(=O)OC2Cc3c(O)cc(O)cc3OC2c2cc(O)c(O)c(O)c2)cc(O)c1O,train,12
COc1cc(C(=O)OC2OC(CO)C(O)C(O)C2O)cc(O)c1OC,val,15
COc1cc(C(=O)OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O,train,1
COc1cc(C(=O)OC2OC(CO)C(O)C(O)C2O)cc(OC)c1OC,test,6
COc1cc(C(=O)OC2OC(CO)C(O)C(O)C2O)ccc1O,train,1
COc1cc(C(=O)OCC2(O)COC(OC3C(Oc4ccc(C(=O)O)cc4OC)OC(CO)C(O)C3O)C2O)ccc1O,test,10
COc1cc(C(=O)OCC2(O)COC(OC3C(Oc4ccc(O)cc4)OC(CO)C(O)C3O)C2O)cc(OC)c1O,train,12
COc1cc(C(=O)OCC2(O)COC(OCC3OC(Oc4c(OC)cc(CO)cc4OC)C(O)C(O)C3O)C2O)cc(OC)c1O,train,17
COc1cc(C(=O)OCC23C4OC5(O)CC(C)(O4)C2(OC2OC(CO)C(O)C(O)C2O)CC53)ccc1O,test,1
COc1cc(C(=O)OCC2=CCC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O)C4O)C23)ccc1O,train,13
COc1cc(C(=O)OCC2OC(OC(C)(C)C(=O)O)C(O)C(O)C2O)cc(OC)c1O,train,11
COc1cc(C(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)ccc1O,train,10
COc1cc(C(=O)OCC2OC(Oc3ccccc3C=CC(=O)O)C(O)C(O)C2O)cc(OC)c1OC,val,11
COc1cc(C(=O)OCCCCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)ccc1O,train,3
COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1O,train,59
COc1cc(C(=O)OCCCCN=C(N)N)cc(OC)c1OC1OC(C(=O)O)C(O)C(O)C1O,train,14
COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,train,8
COc1cc(C(=O)OCc2ccc(F)cc2)c(Br)c(OC)c1OC,train,2
COc1cc(C(=O)OCc2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2)cc(OC)c1O,train,26
COc1cc(C(=O)OCc2cccc(COC(=O)c3cc(OC)c(OC)c(OC)c3)n2)cc(OC)c1OC,test,4
COc1cc(C(=O)OCc2ccccc2Cl)cc(OC)c1OC,train,1
COc1cc(C(=O)ON=C2CC3CCC(C2)N3C)cc(OC)c1OC,train,4
COc1cc(C(=O)Oc2c(Br)cc(Br)cc2C=NNC(=O)c2ccc(C)nc2)cc(OC)c1OC,train,8
COc1cc(C(=O)Oc2ccc(Br)c3ccccc23)cc(OC)c1OC,train,4
COc1cc(C(=O)Oc2ccc(C(C)(C)C)cc2Br)cc(OC)c1OC,train,2
COc1cc(C(=O)Oc2ccc3c(OC)c4ccoc4nc3c2OC)cc(OC)c1OC,train,1
COc1cc(C(=O)Oc2ccccc2)cc(OC)c1OC,train,4
COc1cc(C(=O)Sc2ccc(Cl)cc2)cc(OC)c1OC,val,4
COc1cc(C(=O)c2ccc(-c3csc(N)n3)cc2-n2cncn2)cc(OC)c1OC,train,4
COc1cc(C(=O)c2ccc(-c3csc(NC(=O)C(N)C(C)C)n3)cc2-n2cncn2)cc(OC)c1OC,test,25
COc1cc(C(=O)c2cnc(N)nc2N)cc(OC)c1OC,val,15
COc1cc(C(=O)c2nccc3cc(OC)c(OC)cc23)c([N+](=O)[O-])cc1OC,train,3
COc1cc(C(=O)n2ccc(C)n2)cc(OC)c1OC,test,3
COc1cc(C(=O)n2nc(C)c(C)c2C)cc(OC)c1OC,train,3
COc1cc(C(=S)N2CCCCC2)cc(Br)c1OC(C)C,train,5
COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC(=O)c1ccccc1Cl,test,3
COc1cc(C(C)(C)C)c(O)cc1C(C)(C)C,train,3
COc1cc(C(C)(O)C2OC(=O)CC2C)oc(=O)c1C,train,18
COc1cc(C(C)=CC(C)=Cc2ccc([N+](=O)[O-])cc2)oc(=O)c1C,train,1
COc1cc(C(C)=CC(C)CC(=O)O)oc(=O)c1C,train,28
COc1cc(C(C)=CC(C)CCCC(=O)O)oc(=O)c1C,train,17
COc1cc(C(C)=NNc2nc(O)c(CC(=O)O)s2)cc(OC)c1OC,train,6
COc1cc(C(C)=O)c(OC)c2c1OC(C)(C)C=C2,train,10
COc1cc(C(C)=O)cc(OC)c1O,train,50
COc1cc(C(C)=O)cc(OC)c1OC,train,1
COc1cc(C(C)=O)ccc1O,train,2
COc1cc(C(C)=O)ccc1OC(=O)C(C)N1C(=O)c2ccccc2C1=O,train,3
COc1cc(C(C)=O)ccc1OC1OC(CO)C(O)C(O)C1O,train,5
COc1cc(C(C)=O)ccc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O,train,26
COc1cc(C(C)=O)ccc1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O,train,9
COc1cc(C(C)=O)ccc1OCC(O)Cn1nc(C)nc1C,train,5
COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,train,10
COc1cc(C(C)=O)ccc1OCc1ccc(Cl)cc1,train,4
COc1cc(C(C)=O)ccc1OCc1ccc(Cl)cc1Cl,train,3
COc1cc(C(C)=O)ccc1OCc1ccccc1Cl,train,2
COc1cc(C(C)=O)ccc1OCc1ccccc1F,train,2
COc1cc(C(C)=O)ccc1Oc1ncnc2c1cnn2-c1cc(Cl)ccc1C,train,5
COc1cc(C(C)=O)oc(=O)c1,val,1
COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1I,val,5
COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1S(N)(=O)=O,train,10
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O,test,5
COc1cc(C(C)CC(=O)O)oc(=O)c1,train,11
COc1cc(C(C)O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,test,5
COc1cc(C(CC(=O)NCCc2ccc(O)c(O)c2)c2c(O)n3ccccc3nc2=O)ccc1OCC(N)=O,train,42
COc1cc(C(CC(C)C)NC(=O)C(O)CC(N)C(=O)O)oc(=O)c1,train,9
COc1cc(C(CO)C(OC2OC(CO)C(O)C(O)C2O)c2ccc(O)c(OC)c2)ccc1O,train,6
COc1cc(C(CO)COC2OC(CO)C(O)C(O)C2O)ccc1O,test,22
COc1cc(C(CO)OS(=O)(=O)O)ccc1O,train,1
COc1cc(C(Cc2c(O)c(SC)c(SC)c(O)c2SC)c2cnc(N)nc2N)cc(OC)c1OC,train,1
COc1cc(C(Cc2ccccc2)NC(C)=O)oc(=O)c1,train,4
COc1cc(C(F)(F)F)ccc1-c1ncnc2cc(S(=O)(=O)Nc3nccs3)ccc12,train,8
COc1cc(C(F)(F)F)nc2ccc(C)c(N)c12,train,1
COc1cc(C(N)=O)ccc1NC(=O)C1NC(CC(C)(C)C)C2(C(=O)Nc3cc(Cl)ccc32)C1c1cccc(Cl)c1F,train,18
COc1cc(C(N)=O)nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c1,train,5
COc1cc(C(N)=O)nc(-c2ccccn2)c1O,train,7
COc1cc(C(NC(C)=O)C(C)C)oc(=O)c1,val,17
COc1cc(C(O)(CCN(C)C)C(c2cc3cc(Br)ccc3nc2OC)c2cccc(OC)c2F)cc(OC)n1,train,1
COc1cc(C(O)=NO)cc(OC)c1OC,train,4
COc1cc(C(O)C(=O)O)ccc1O,train,27
COc1cc(C(O)C(CO)Oc2c(OC)cc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2OC)ccc1O,train,2
COc1cc(C(O)C(CO)Oc2c(OC)cc(-c3cc(=O)c4c(O)cc(OC5OC(CO)C(O)C(O)C5O)cc4o3)cc2OC)ccc1O,train,1
COc1cc(C(O)C(CO)Oc2c(OC)cc(-c3cc(=O)c4c(O)cc(OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)cc4o3)cc2OC)ccc1O,train,2
COc1cc(C(O)C(CO)Oc2c(OC)cc(C=CC(=O)O)cc2OC)ccc1O,train,6
COc1cc(C(O)C(CO)Oc2ccc(CCCOC3OC(C)C(O)C(O)C3O)cc2OC)ccc1O,train,15
COc1cc(C(O)C(CO)Oc2ccc(CCCOC3OC(CO)C(O)C(O)C3O)cc2OC)ccc1O,train,13
COc1cc(C(O)C(COC(=O)C=Cc2ccc(O)cc2)Oc2c(OC)cc(C=CCOC(=O)C=Cc3ccc(O)cc3)cc2OC)ccc1O,test,10
COc1cc(C(O)C(COC(=O)C=Cc2ccc(O)cc2)Oc2ccc(C=CCOC(=O)C=Cc3ccc(O)cc3)cc2OC)ccc1O,train,6
COc1cc(C(O)C(COC2OC(CO)C(O)C(O)C2O)Oc2c(OC)cc(-c3cc(=O)c4c(O)cc(O)cc4o3)cc2OC)ccc1O,test,2
COc1cc(C(O)C(Oc2ccc(C=CC(=O)O)cc2OC)Oc2ccc(C=CC(=O)O)cc2OC)ccc1O,train,1
COc1cc(C(O)C2=C(c3cc(O)c(O)cc3CCC(=O)O)C(c3ccc(O)c(OC)c3)OC2=O)ccc1O,train,1
COc1cc(C(O)C2COC(c3ccc(O)c(OC)c3)C2CO)ccc1O,train,15
COc1cc(C(O)C2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O,train,32
COc1cc(C(O)CCOC2OC(CO)C(O)C(O)C2O)cc2cc(-c3ccc4c(c3)OCO4)oc12,train,29
COc1cc(C(O)CN)ccc1O,val,35
COc1cc(C(O)CO)ccc1O,train,3
COc1cc(C(OS(=O)(=O)O)C(CO)Oc2ccc(C=CC(=O)O)cc2OC)ccc1O,train,1
COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(C(C)C2CCOCC2)c2ccccc12,train,5
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,27
COc1cc(C)c(C(=O)O)c(O)c1,train,7
COc1cc(C)c(C(=O)O)c(O)c1C,test,4
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,val,7
COc1cc(C)c(C(=O)OC2C(CO)OC(n3ccc(=O)[nH]c3=O)C2O)c(OC)c1,train,23
COc1cc(C)c(C(=O)OC2C(CO)OC(n3ccc(=O)[nH]c3=O)C2OC(C)=O)c(OC)c1,train,24
COc1cc(C)c(C(=O)OC2C(O)C(CO)OC2n2ccc(=O)[nH]c2=O)c(OC)c1,train,27
COc1cc(C)c(C(=O)OCc2c(OC)cc3c(c2O)C(=O)OC3O)c(O)c1C,train,1
COc1cc(C)c(C(=O)Oc2c(C)c(C(=O)O)c(O)c(C)c2O)c(O)c1C(=O)O,train,1
COc1cc(C)c(C(=O)Oc2c(C)c(C(=O)O)c(O)c(C)c2O)c(O)c1C=O,train,1
COc1cc(C)c(C(=O)Oc2c(C)c(C(=O)O)c(O)c(C=O)c2O)c(O)c1C(=O)O,train,2
COc1cc(C)c(C(=O)Oc2c(C)c(C(=O)O)c(O)c(C=O)c2O)c(O)c1C=O,test,5
COc1cc(C)c(C(=O)Oc2c(C)cc(O)c(C)c2O)c(O)c1C(=O)O,train,1
COc1cc(C)c(C(=O)Oc2c(C)cc(O)c(C=O)c2O)c(O)c1C(=O)O,test,5
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1,train,5
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1C,val,4
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1Cl,train,1
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(OC)c1C,train,1
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1,train,1
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C,train,7
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C(=O)O,train,7
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1C=O,test,4
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(O)c1CO,train,1
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C,train,19
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2C)c(OC)c1C(=O)O,train,1
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(OC)c2)c(O)c1,train,1
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(OC)c2)c(O)c1C,test,1
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,val,12
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(OC3OC(CO)C(O)C(O)C3O)c2)c(OC)c1,train,8
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(OC3OC(CO)C(O)C(O)C3OC(C)=O)c2)c(O)c1,val,12
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)NC(C)C(=O)O)c(O)c3)c(OC3OC(CO)C(O)C(O)C3OC(C)=O)c2)c(OC)c1,train,10
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2)c(O)c1,train,1
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2)c(O)c1O,val,1
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2)c(OC)c1,train,1
COc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2)c(OC)c1O,train,1
COc1cc(C)c(C(=O)c2c(OC)ccc(Br)c2C)c(OC)c1OC,train,23
COc1cc(C)c(C)c(OC(=O)c2c(C)c(C)c(OC)c(C)c2O)c1C,train,1
COc1cc(C)c(C)c(OC(=O)c2c(C)c(C)c(OC)c(C)c2OC)c1C,train,1
COc1cc(C)c(C)c(OC(=O)c2c(C)c(C=O)c(O)c(C=O)c2O)c1C,test,4
COc1cc(C)c(C)cc1S(=O)(=O)NCC(C)(C)c1ccsc1,train,5
COc1cc(C)c(C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(F)cc12,train,7
COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)O)c(C)c1C,train,57
COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC,train,7
COc1cc(C)c(Oc2cc(C)cc(O)c2O)c(O)c1,train,10
COc1cc(C)c(Oc2cc(C)cc(OC)c2O)c(O)c1,train,1
COc1cc(C)c(Oc2cc(OC)cc(C)c2Oc2cc(C)cc(O)c2O)c(O)c1,train,8
COc1cc(C)c(Sc2cnc(N)s2)cc1C(=O)N1CCN(C(C)=O)CC1,train,10
COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(CNC(C)C(C)(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1,train,10
COc1cc(C)c2c(=O)c(-c3ccccc3)coc2c1,train,5
COc1cc(C)c2c(=O)c(Oc3ccccc3)c(C(F)(F)F)oc2c1,train,5
COc1cc(C)c2c(=O)c3c(O)c(Cl)c(O)c(Cl)c3oc2c1,train,3
COc1cc(C)c2c(=O)c3c(O)c(Cl)c(O)c(Cl)c3oc2c1Cl,val,6
COc1cc(C)c2c(=O)c3c(O)c(Cl)c(O)cc3oc2c1,train,5
COc1cc(C)c2c(=O)c3c(O)c(Cl)c(O)cc3oc2c1Cl,train,1
COc1cc(C)c2c(=O)c3c(O)c(Cl)c(OC)c(Cl)c3oc2c1,train,3
COc1cc(C)c2c(=O)c3c(O)c(Cl)c(OC)c(Cl)c3oc2c1Cl,train,1
COc1cc(C)c2c(=O)c3c(O)c(Cl)c(OC)cc3oc2c1,test,1
COc1cc(C)c2c(=O)c3c(O)cc(O)c(Cl)c3oc2c1,train,6
COc1cc(C)c2c(=O)c3c(O)cc(O)cc3oc2c1Cl,train,1
COc1cc(C)c2c(=O)c3c(O)cc(OC)c(Cl)c3oc2c1,test,4
COc1cc(C)c2c(=O)c3c(O)cc(OC)cc3oc2c1,train,4
COc1cc(C)c2c(=O)c3c(OC)c(Cl)c(OC)c(Cl)c3oc2c1,train,5
COc1cc(C)c2c(=O)cc(-c3ccccc3)oc2c1,val,1
COc1cc(C)c2c(=O)cc(CC(C)O)oc2c1C1OC(CO)C(O)C(O)C1OC(=O)C=Cc1ccc(O)cc1,train,94
COc1cc(C)c2c(OC)c(C)c(=O)oc2c1OC,train,29
COc1cc(C)c2c(OC)c(C)c(=O)oc2c1OC1OC(CO)C(O)C(O)C1O,train,9
COc1cc(C)c2c(OC)cc(=O)oc2c1-c1c(OC)cc(C)c2c(OC)cc(=O)oc12,train,6
COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1,test,4
COc1cc(C)c2c(c1)CCCC2=NNC(=O)CSc1ccccc1C,train,5
COc1cc(C)c2c(c1)Oc1c(C)c(C(=O)O)c(O)c(C)c1OC2=O,train,1
COc1cc(C)c2c(c1)Oc1c(cc(O)c(C(=O)O)c1C)OC2=O,train,1
COc1cc(C)c2c(c1)oc1cc(O)c(C(=O)O)c(C)c12,train,1
COc1cc(C)c2c(c1)oc1cc(OC)c(C(=O)O)c(C)c12,train,1
COc1cc(C)c2c(c1C(=O)O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O,train,1
COc1cc(C)c2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(C)c1O2,train,1
COc1cc(C)c2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2,train,1
COc1cc(C)c2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(CO)c1O2,train,1
COc1cc(C)c2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2,val,1
COc1cc(C)c2c(c1C)OC(=O)c1c(C)cc(O)c(C=O)c1O2,train,1
COc1cc(C)c2c(c1C)Oc1c(C)c(C(=O)O)c(O)c(C)c1OC2=O,train,1
COc1cc(C)c2c(c1C)Oc1c(C)c(C(=O)O)c(O)c(CO)c1OC2=O,train,1
COc1cc(C)c2c(c1C)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O,train,1
COc1cc(C)c2c(c1C)Oc1c(c(CO)c(O)c3c1C(O)OC3=O)OC2=O,train,1
COc1cc(C)c2c(c1C)Oc1c(c(COC(C)=O)c(O)c3c1C(O)OC3=O)OC2=O,train,1
COc1cc(C)c2c(c1C)Oc1c(cc(O)c(C(=O)O)c1C)OC2=O,train,6
COc1cc(C)c2c(c1C)Oc1c3c(c(O)c(C)c1OC2=O)C(=O)OC3,val,1
COc1cc(C)c2c(c1C=O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O,train,5
COc1cc(C)c2c(c1C=O)Oc1c(c(CO)c(O)c3c1C(O)OC3=O)OC2=O,val,8
COc1cc(C)c2c(c1C=O)Oc1c(c(COC(C)=O)c(O)c3c1C(O)OC3=O)OC2=O,train,1
COc1cc(C)c2c(c1CO)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O,val,1
COc1cc(C)c2c(c1Cl)OC(=O)c1c(C)c(Cl)c(O)c(Cl)c1O2,test,1
COc1cc(C)c2c(c1O)Oc1c(c(C)c(O)c3c1C(O)OC3=O)OC2=O,val,1
COc1cc(C)c2c(n1)oc1c(=O)n(CCCCc3ccccc3)cnc12,train,5
COc1cc(C)c2c3c1COC(C)(O)OC1OC(=O)c4c(O)c(C)c(c(c41)O3)OC2=O,train,1
COc1cc(C)cc(C(=O)O)c1C1C(=O)C(=O)c2c(O)cccc2C1=O,train,25
COc1cc(C)cc(O)c1,train,2
COc1cc(C)cc(O)c1CCO,train,1
COc1cc(C)cc(OC)c1O,train,2
COc1cc(C)cc2c1C(=O)c1c(cc(O)c(Cl)c1O)C2=O,val,1
COc1cc(C)cc2c1[nH]c1ccccc12,train,1
COc1cc(C)cc2oc(=O)c(CC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)c(C)c12,train,1
COc1cc(C)cc2oc(=O)c(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(C)c12,train,10
COc1cc(C)cc2oc(=O)c(CC(=O)NCc3ccc(F)cc3)c(C)c12,val,3
COc1cc(C)n(CCNC(=O)CCc2ccc(F)c(C)c2)c(=O)c1,test,6
COc1cc(C)nc(-n2nc(C)cc2OC)n1,train,3
COc1cc(C2=CC(=O)OC2CC(=O)O)c(OC)c(O)c1-c1ccc(O)cc1,train,10
COc1cc(C2=NCCN2)cc2cc(-c3ccc(C4=NCCN4)cc3)oc12,test,2
COc1cc(C2=NCCN2)ccc1-c1cn(-c2cccc(C3=NCCN3)c2)nn1,train,1
COc1cc(C2=NCCN2)ccc1-n1cc(-c2cccc(C3=NCCN3)c2)nn1,train,1
COc1cc(C2=NOC(=O)C2=Cc2ccc(Br)cc2)cc(OC)c1OC,train,2
COc1cc(C2=NOC(=O)C2=Cc2cccc([N+](=O)[O-])c2)cc(OC)c1OC,train,2
COc1cc(C2=NOC(C(=O)N(C)c3ccccc3)C2)cc(OC)c1OC,train,3
COc1cc(C2C(C#N)C(=N)OC3=CCCC(=O)C32)cc2c1OCO2,val,4
COc1cc(C2C(C(=O)OC(C)C)=C(C)N=C3CC(C)(C)CC(=O)C32)cc(Br)c1O,test,7
COc1cc(C2C(C(=O)OC(C)C)=C(C)N=C3CCCC(=O)C32)cc(Br)c1O,val,7
COc1cc(C2C(C(=O)OC(C)C)=C(C)N=C3CCCC(=O)C32)cc(Cl)c1O,train,7
COc1cc(C2C(C(=O)OC3CCCC3)=C(C)N=C3CC(C)(C)CC(=O)C32)cc(Br)c1O,val,7
COc1cc(C2C(C(=O)OC3CCCC3)=C(C)N=C3CCCC(=O)C32)cc(Cl)c1O,val,8
COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)N=C3CC(c4ccccc4)CC(=O)C32)cc(Br)c1O,test,7
COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)N=C3CC(c4ccccc4)CC(=O)C32)cc(Cl)c1O,train,8
COc1cc(C2C(C(=O)OC3CCCCC3)=C(C)N=C3CCCC(=O)C32)cc(Cl)c1O,val,15
COc1cc(C2C(C(=O)OCCOc3ccccc3)=C(C)N=C3CC(C)(C)CC(=O)C32)cc(OC)c1O,train,8
COc1cc(C2C(C(=O)c3ccc(C)o3)C(=O)C(=O)N2Cc2ccccc2)ccc1O,train,2
COc1cc(C2C(C(=O)c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)ccc1O,train,5
COc1cc(C2C(C(=O)c3ccco3)C(=O)C(=O)N2c2cc(C)on2)ccc1OCCC(C)C,train,11
COc1cc(C2C3(O)C(O)C4CC2(O)C(O)(C(=O)O4)C3C(=O)c2ccccc2)oc(=O)c1,val,1
COc1cc(C2C3=C(CC(C)(C)CC3=O)N(c3ccccc3)C3=C2C(=O)CC(C)(C)C3)ccc1O,train,3
COc1cc(C2C3CC(c4oc5cc(O)cc(O)c5c(=O)c4O)C4C2COC4(O)C3=O)ccc1O,train,100
COc1cc(C2C3CCCCC3(O)CCN2CC(=O)NCc2ccco2)cc(OC)c1OC,train,8
COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2cc(C)ccc2C)cc(OC)c1OC,train,7
COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(C)cc2)cc(OC)c1OC,train,7
COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(C)cc2)ccc1O,train,8
COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(Cl)cc2)cc(OC)c1OC,train,7
COc1cc(C2C3CCCCC3(O)CCN2CC(=O)Nc2cccc3ccccc23)ccc1O,train,7
COc1cc(C2C3CCCCC3(O)CCN2Cc2ccccc2Cl)cc(OC)c1OC,val,2
COc1cc(C2C3CCCCC3(O)CCN2Cc2ccccc2Cl)ccc1O,train,2
COc1cc(C2CC(=O)N=C(C)C2C(=O)OC(C)C)c(Br)c(OC)c1OC,test,3
COc1cc(C2CC(=O)Nc3c2ccc2ccccc32)cc(OC)c1OC,train,3
COc1cc(C2CC(=O)Nc3nc(N)sc32)cc(OC)c1O,train,2
COc1cc(C2CC(=O)Oc3ccc4c(=O)c(-c5ccccc5)coc4c32)ccc1O,train,22
COc1cc(C2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)ccc1OCc1nccn1C,train,41
COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)cc(CC=C(C)C)c1O,train,6
COc1cc(C2CC(=O)c3c(O)cc(O)cc3O2)ccc1O,test,36
COc1cc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)ccc1O,train,10
COc1cc(C2CC(=O)c3c(O)cc(OC4OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)ccc1O,train,27
COc1cc(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)ccc1O,train,23
COc1cc(C2CC(=O)c3cnc(N)nc3C2)cc(OC)c1OC,train,6
COc1cc(C2CC(c3ccc(Cl)cc3Cl)=Nc3ncnn32)cc(OC)c1OC,train,4
COc1cc(C2CC(c3ccccc3)=NN2C(N)=S)cc(OC)c1OC,train,4
COc1cc(C2N3CC4(C)CN2CC(C)(C3)C4)ccc1O,train,32
COc1cc(C2N=c3ccc4ccccc4c3=C3CC(C)(C)CC(=O)C32)ccc1OCc1ccccc1,train,8
COc1cc(C2NC(=O)C(=O)C2C(=O)c2ccc(OC)c(OC)c2)ccc1O,train,6
COc1cc(C2NC(=O)CCC2[N+](=O)[O-])c(Br)c(OC)c1OC,val,2
COc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCCOc2ccccc2)cc(Cl)c1O,train,4
COc1cc(C2NC(=O)N(C)C(C)=C2C(=O)OCCc2ccccc2)cc(Br)c1O,val,4
COc1cc(C2NC(=O)N=C(C)C2C(=O)OC2CCC(C)CC2)ccc1O,train,3
COc1cc(C2NC(=O)N=C(C)C2C(=O)OCC(F)(F)F)ccc1O,train,4
COc1cc(C2NC(=O)N=C(C)C2C(=O)OCCOC(C)C)cc(Br)c1O,val,4
COc1cc(C2NC(=O)N=C(C)C2C(=O)OCCOc2ccccc2)cc(Cl)c1O,test,4
COc1cc(C2NC(=S)N=C(c3ccccc3)C2C(C)=O)cc(Br)c1OCC(N)=O,train,6
COc1cc(C2NC(C(=O)O)CS2)cc(OC)c1O,train,4
COc1cc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc(OC)c1OC,train,8
COc1cc(C2NCCC3(OCCO3)C2(C)C)cc(OC)c1OC,train,8
COc1cc(C2NCCc3c2[nH]c2ccccc32)ccc1OC(C)C,train,2
COc1cc(C2NN=C3SC=C(c4ccccc4)N3N2)ccc1O,test,5
COc1cc(C2Nc3ccccc3C(=O)N2c2ccc(C)cc2)cc(OC)c1OC,train,7
COc1cc(C2Nc3ccccc3N=C3CC(C)(C)CC(=O)C32)ccc1OCc1cccc2ccccc12,train,8
COc1cc(C2Nc3ccccc3N=C3CC(c4ccccc4Cl)CC(=O)C32)cc(OC)c1OC,train,7
COc1cc(C2OC(=O)C3=C2C2(CC(=O)C(=O)C=C2C=CC(=O)O)c2cc(O)c(O)cc2C3)ccc1O,train,1
COc1cc(C2OC(=O)C3C(c4ccc(O)c(OC)c4)OC(=O)C23)ccc1O,train,1
COc1cc(C2OC(c3cc(OC)c(O)c(OC)c3)C(C)C2C)cc(OC)c1O,train,8
COc1cc(C2OC(c3cc(OC)c(OC)c(OC)c3)C(C)C2C)cc(OC)c1OC,train,36
COc1cc(C2OC(c3cc(OC)c4c(c3)OCO4)C(C)C2C)cc(OC)c1OC,train,11
COc1cc(C2OC(c3cc(OC)c4c(c3)OCO4)C(C)C2C)cc2c1OCO2,train,1
COc1cc(C2OC(c3ccc(O)c(OC)c3)C(C)(O)C2C)ccc1O,train,2
COc1cc(C2OC(c3ccc(O)c(OC)c3)C(C)C2C)ccc1O,train,20
COc1cc(C2OC(c3ccc(O)c(OC)c3)C(CO)C2CO)ccc1O,train,1
COc1cc(C2OCC(C(OC3OC(CO)C(O)C(O)C3O)c3ccc(O)c(OC)c3)C2CO)ccc1O,train,8
COc1cc(C2OCC(O)(Cc3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O,test,30
COc1cc(C2OCC3(O)C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23O)ccc1O,val,13
COc1cc(C2OCC3(OC(C)=O)C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O,train,10
COc1cc(C2OCC3C(c4cc(OC)c(O)c(OC)c4)OCC23)cc(OC)c1O,train,18
COc1cc(C2OCC3C(c4cc(OC)c(O)c(OC)c4)OCC23)ccc1O,train,1
COc1cc(C2OCC3C(c4cc(OC)c(OC)c(OC)c4)OCC23)cc(OC)c1OC,train,67
COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)cc(OC)c1O,test,66
COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)cc(OC)c1OC1OC(CO)C(O)C(O)C1O,train,95
COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5OC5OC(C)C(O)C(O)C5O)c(OC)c4)OCC23)cc(OC)c1O,train,24
COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(CO)C(O)C(O)C5OC5OCC(O)(CO)C5O)c(OC)c4)OCC23)cc(OC)c1O,train,56
COc1cc(C2OCC3C(c4cc(OC)c(OC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O)c(OC)c4)OCC23)cc(OC)c1OC1OC(CO)C(O)C(O)C1O,train,31
COc1cc(C2OCC3C(c4ccc(O)c(OC)c4)OCC23)ccc1O,train,72
COc1cc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)ccc1O,train,45
COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O,train,61
COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1OC1OC(CO)C(O)C(O)C1O,train,87
COc1cc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23O)ccc1O,test,18
COc1cc(C2OCC3C(c4ccc(OC5OC(COC(C)=O)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1OC1OC(COC(C)=O)C(O)C(O)C1O,train,17
COc1cc(C2OCC3C(c4ccc(OC5OC(COC(C)=O)C(O)C(O)C5OC5OC(C)C(O)C(O)C5O)c(OC)c4)OCC23)ccc1O,train,6
COc1cc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)cc(OC)c1OC,train,17
COc1cc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)ccc1OC1OC(CO)C(O)C(O)C1O,val,1
COc1cc(C2Oc3c(O)cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)cc3C2CO)ccc1O,train,109
COc1cc(C2Oc3c(O)cc(CCCO)cc3C2CO)ccc1OC1OC(C)C(O)C(O)C1O,train,9
COc1cc(C2Oc3c(O)cc(CCCO)cc3C2CO)ccc1OC1OCC(O)C(O)C1O,train,9
COc1cc(C2Oc3c(OC)cc(C=CC(=O)NCCc4ccc(O)cc4)cc3C2C(=O)NCCc2ccc(O)cc2)ccc1O,train,6
COc1cc(C2Oc3c(OC)cc(C=CC(=O)O)cc3C2C(=O)O)ccc1O,train,1
COc1cc(C2Oc3c(OC)cc(C=CC(=O)O)cc3C2C2c3cc(C=CC(=O)O)cc(OC)c3OC2c2ccc(O)c(OC)c2)ccc1O,val,2
COc1cc(C2Oc3c(OC)cc(C=CC(=O)O)cc3C2Oc2ccc(C=CC(=O)O)cc2OC)ccc1O,test,1
COc1cc(C2Oc3c(OC)cc(C=CC(=O)O)cc3C3C(c4ccc(O)c(O)c4)OC(=O)C23)ccc1O,train,1
COc1cc(C2Oc3c(OC)cc(C=CC(=O)O)cc3C3C(c4ccc(O)c(OC)c4)OC(=O)C23)ccc1O,train,1
COc1cc(C2Oc3c(OC)cc(C=CC(=O)OC4CC(O)(C(=O)O)CC(O)C4O)cc3C2CO)ccc1O,train,18
COc1cc(C2Oc3c(OC)cc(C=CC(=O)OCC4OC(OC(C)(C)C(=O)O)C(O)C(O)C4O)cc3C2CO)ccc1O,train,11
COc1cc(C2Oc3c(OC)cc(C=CCO)cc3C2CO)ccc1OC1OC(CO)C(O)C(O)C1O,train,6
COc1cc(C2Oc3c(OC)cc(C=Cc4cc(O)cc(O)c4)cc3C2c2cc(O)cc(O)c2)ccc1O,test,1
COc1cc(C2Oc3c(OC)cc(CCC(=O)N=C(CCC(=O)O)C(=O)O)cc3C2CO)ccc1O,train,12
COc1cc(C2Oc3c(OC)cc(CCCO)cc3C2CO)ccc1OC1OC(C)C(O)C(O)C1O,train,11
COc1cc(C2Oc3c(OC)cc(CCCO)cc3C2COC2OC(CO)C(O)C(O)C2O)ccc1O,train,13
COc1cc(C2Oc3c(OC)cc(CCCOC4OC(CO)C(O)C(O)C4O)cc3C2CO)ccc1O,train,25
COc1cc(C2Oc3c(OC)cc4c(=O)c5ccccc5oc4c3OC2OC)ccc1O,train,1
COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O,train,217
COc1cc(C2Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)cc5)oc4c3OC2CO)ccc1O,val,53
COc1cc(C2Oc3cc4oc(=O)ccc4cc3OC2CO)cc(OC)c1O,test,22
COc1cc(C2Oc3cc4oc(=O)ccc4cc3OC2CO)ccc1O,train,2
COc1cc(C2Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3OC2CO)ccc1O,train,9
COc1cc(C2Oc3ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)cc3OC2CO)ccc1O,train,23
COc1cc(C2c3c(-c4ccccc4)n[nH]c3OC(=N)C2C#N)cc(OC)c1OC,train,5
COc1cc(C2c3c(-c4ccccc4)n[nH]c3OC(=N)C2C#N)cc2c1OCO2,train,5
COc1cc(C2c3c(C(C)(C)C)n[nH]c3OC(=N)C2C#N)ccc1O,test,4
COc1cc(C2c3c(C(C)C)n[nH]c3OC(=N)C2C#N)cc2c1OCO2,train,3
COc1cc(C2c3c(C(C)C)n[nH]c3OC(=N)C2C#N)ccc1O,val,6
COc1cc(C2c3c(C)n[nH]c3OC(=N)C2C#N)cc(OC)c1O,val,5
COc1cc(C2c3c(C)n[nH]c3OC(=N)C2C#N)ccc1O,train,4
COc1cc(C2c3c(C)nn(-c4ccccc4)c3OC(=N)C2C#N)cc([N+](=O)[O-])c1O,train,4
COc1cc(C2c3c([nH]c(=O)[nH]c3=O)N=C3CC(C)(C)CC(=O)C32)cc(OC)c1OC,train,5
COc1cc(C2c3c(c4ccccc4oc3=O)OC(=N)C2C#N)cc(OC)c1OC,train,4
COc1cc(C2c3c(cc(O)c(O)c3OC)CC(CO)C2CO)cc(OC)c1OC,train,2
COc1cc(C2c3c(cc(OC)c(O)c3OC)CC(CO)C2COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O,train,15
COc1cc(C2c3c(cc(OC)c(O)c3OC)CC(CO)C2COC2OCC(O)C(O)C2O)cc(OC)c1O,train,12
COc1cc(C2c3c(cc(OC)c(O)c3OC)CC(COC3OC(CO)C(O)C(O)C3O)C2CO)cc(OC)c1O,train,11
COc1cc(C2c3c(cn(C(C)=O)c3O)Nc3cccc4c3c2cn4C(C)C)ccc1OC(C)C,train,52
COc1cc(C2c3cc(O)c(OC)cc3CC(C)C2(C)O)ccc1O,train,1
COc1cc(C2c3cc(O)c(OC)cc3CC(C)C2C)ccc1O,train,46
COc1cc(C2c3cc(O)c(OC)cc3CC(CO)C2CO)ccc1O,train,1
COc1cc(C2c3cc(O)c(OC)cc3CC(CO)C2COC2OC(CO)C(O)C(O)C2O)ccc1O,train,27
COc1cc(C2c3cc(O)c(OC)cc3CC(COC3OC(CO)C(O)C(O)C3O)C2CO)ccc1O,train,10
COc1cc(C2c3cc(O)c(OC)cc3CC(O)(CO)C2CO)ccc1O,train,11
COc1cc(C2c3cc(O)c(OC)cc3CC3C(=O)OCC32)ccc1O,train,1
COc1cc(C2c3cc(OC)c(OC)cc3C(=O)C(C)C2C)ccc1O,train,63
COc1cc(C2c3cc(OC)c(OC4OC(CO)C(O)C(O)C4O)c(OC)c3CC(CO)C2CO)cc(OC)c1O,train,12
COc1cc(C2c3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)cc3CC(CO)C2CO)ccc1O,train,2
COc1cc(C2c3cc4c(c(O)c3CC(CO)C2C(=O)O)OCO4)cc(OC)c1O,train,5
COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1O,train,29
COc1cc(C2c3cc4c(c(O)c3CC3COC(=O)C32)OCO4)cc(OC)c1OC,train,35
COc1cc(C2c3cc4c(c(OC5OC(CO)C(O)C(O)C5O)c3CC3COC(=O)C32)OCO4)cc(OC)c1O,train,22
COc1cc(C2c3cc4c(c(OC5OC(CO)C(O)C(O)C5O)c3CC3COC(=O)C32)OCO4)cc(OC)c1OC,val,25
COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O,train,141
COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC,train,167
COc1cc(C2c3cc4c(cc3C(OC(C)=O)C3COC(=O)C23)OCO4)cc(OC)c1OC,train,15
COc1cc(C2c3cc4c(cc3C(OC3OC(CO)C(O)C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1OC,train,13
COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,train,110
COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1OP(=O)(O)O,train,1
COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,val,15
COc1cc(C2c3ccc(N)cc3OC(=N)C2C#N)cc(OC)c1OC,train,2
COc1cc(C2c3sc(=O)[nH]c3SCC2(CC(=O)O)C(=O)O)ccc1OCc1ccccc1,train,6
COc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)ccc1O,train,4
COc1cc(C=C(C#N)C(=O)Nc2nnc(C(F)(F)F)s2)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F,train,5
COc1cc(C=C(C#N)C(=O)O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F,train,5
COc1cc(C=C(C#N)C(=O)OC(C)C)cc(OC)c1,val,2
COc1cc(C=C(C#N)C(N)=O)cc(CSc2nc3ccccc3s2)c1O,val,6
COc1cc(C=C(C#N)c2ccc(Cl)cc2)ccc1OC(=O)C1COc2ccccc2O1,train,2
COc1cc(C=C(C#N)c2nc3ccccc3s2)cc(OC)c1O,train,4
COc1cc(C=C(C(=O)c2ccc(C)cc2)c2nc3ccccc3o2)ccc1O,test,7
COc1cc(C=C(C)C(C)Cc2ccc(O)c(OC)c2)ccc1O,train,14
COc1cc(C=C2C(=O)N(CCc3ccccc3)C(=O)c3ccccc32)cc(OC)c1OC,train,3
COc1cc(C=C2C(=O)N(c3nn[nH]n3)N=C2C)ccc1O,train,6
COc1cc(C=C2C(=O)OC(c3cc(O)c(O)cc3C=CC(=O)O)C2c2ccc(O)c(OC)c2)ccc1O,train,1
COc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1O,train,4
COc1cc(C=C2CCC3COCC(c4cc(F)c(F)c(F)c4)N3C2=O)ccc1-n1cnc(C)c1,test,3
COc1cc(C=C2CCCN(C(C)c3ccc(F)cc3)C2=O)ccc1-n1cnc(C)c1,val,5
COc1cc(C=C2Oc3c(ccc4c3C(c3ccnn3C(C)C)CC(=O)O4)C2=O)cc(OC)c1OC,test,28
COc1cc(C=C2Oc3cc(O)cc(O)c3C2=O)cc(OC)c1O,train,16
COc1cc(C=C2Oc3cc(O)ccc3C2=O)ccc1O,train,7
COc1cc(C=C2SC(=Nc3cccc(Cl)c3Cl)NC2=O)cc2c1OCO2,train,6
COc1cc(C=C2SC(=Nc3ccccc3)N(c3ccccc3)C2=O)cc(OC)c1O,train,4
COc1cc(C=C2SC(=Nc3ccccc3)NC2=O)ccc1O,train,5
COc1cc(C=C2SC(=S)NC2=O)ccc1OCC(=O)O,train,5
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O,train,93
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)cc2)ccc1O,test,38
COc1cc(C=CC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O,train,9
COc1cc(C=CC(=O)N2C(=O)C=CCC2O)cc(OC)c1OC,test,2
COc1cc(C=CC(=O)N2CC(O)C=CC2=O)cc(OC)c1OC,train,1
COc1cc(C=CC(=O)N2CCC=CC2=O)cc(OC)c1OC,train,44
COc1cc(C=CC(=O)N2CCCCC2=O)cc(OC)c1OC,test,2
COc1cc(C=CC(=O)N2CCCCCCC2)cc(OC)c1OC,train,5
COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,train,6
COc1cc(C=CC(=O)N=CCc2ccc(O)c(OC)c2)ccc1O,val,1
COc1cc(C=CC(=O)N=CCc2ccc(O)cc2)ccc1O,train,3
COc1cc(C=CC(=O)NC(=O)c2ccccc2O)ccc1OC(C)=O,train,1
COc1cc(C=CC(=O)NCC(O)c2ccc(O)cc2)ccc1O,train,61
COc1cc(C=CC(=O)NCCCCC(N)C(=O)O)ccc1O,train,1
COc1cc(C=CC(=O)NCCCCN)ccc1O,val,4
COc1cc(C=CC(=O)NCCCCN=C(N)N)cc(OC)c1O,test,1
COc1cc(C=CC(=O)NCCCCN=C(N)N)ccc1O,test,3
COc1cc(C=CC(=O)NCCCCNC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O,train,4
COc1cc(C=CC(=O)NCCCCNC(C)=O)ccc1O,test,23
COc1cc(C=CC(=O)NCCc2ccc(O)c(O)c2)ccc1O,train,1
COc1cc(C=CC(=O)NCCc2ccc(O)cc2)ccc1O,train,91
COc1cc(C=CC(=O)NCCn2c(C(F)(F)F)cc3ccccc32)cc(OC)c1OC,train,11
COc1cc(C=CC(=O)NCCn2c(C)cc3ccccc32)cc(OC)c1OC,train,4
COc1cc(C=CC(=O)Nc2ccc(O)cc2C(=O)O)ccc1O,train,1
COc1cc(C=CC(=O)O)cc(O)c1O,test,1
COc1cc(C=CC(=O)O)cc(OC)c1,train,25
COc1cc(C=CC(=O)O)cc(OC)c1O,train,220
COc1cc(C=CC(=O)O)cc(OC)c1OC,train,54
COc1cc(C=CC(=O)O)cc(OC)c1OS(=O)(=O)O,train,2
COc1cc(C=CC(=O)O)ccc1O,train,134
COc1cc(C=CC(=O)O)ccc1OC1OC(CO)C(O)C(O)C1OC1OCC(O)(CO)C1O,train,10
COc1cc(C=CC(=O)OC(C(=O)O)C(O)(Cc2ccc(O)c(O)c2)C(=O)O)ccc1O,train,13
COc1cc(C=CC(=O)OC(C)(C)C(OC2OC(CO)C(O)C(O)C2O)C(=O)OCc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)ccc1O,test,11
COc1cc(C=CC(=O)OC(C)C)ccc1O,val,14
COc1cc(C=CC(=O)OC(CC(=O)O)C(=O)O)cc(OC)c1O,train,5
COc1cc(C=CC(=O)OC(CC(=O)O)C(=O)O)ccc1O,test,5
COc1cc(C=CC(=O)OC2C(CO)OC(OCCc3ccc(O)c(O)c3)C(OC3OCC(O)C(O)C3O)C2OC2OC(C)C(O)C(O)C2O)ccc1O,train,10
COc1cc(C=CC(=O)OC2C(CO)OC(OCCc3ccc(O)c(OC)c3)C(O)C2OC2OC(C)C(O)C(O)C2O)ccc1O,train,19
COc1cc(C=CC(=O)OC2C(CO)OC(Oc3ccc(O)c(OC)c3)C(O)C2O)ccc1O,test,2
COc1cc(C=CC(=O)OC2C(COC3OC(CO)C(O)C(O)C3O)OC(OCCc3ccc(O)c(O)c3)C(O)C2OC2OC(C)C(O)C(O)C2O)ccc1O,val,80
COc1cc(C=CC(=O)OC2C(O)C(CO)OC2(CO)OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O,train,34
COc1cc(C=CC(=O)OC2C(O)C(CO)OC2(CO)OC2OC(CO)C(O)C(O)C2O)cc(OC)c1OC,train,14
COc1cc(C=CC(=O)OC2C(O)C(CO)OC2(CO)OC2OC(CO)C(O)C(O)C2O)ccc1O,train,65
COc1cc(C=CC(=O)OC2C(O)C(CO)OC2(CO)OC2OC(COC(=O)c3ccc(O)cc3)C(O)C(O)C2O)cc(OC)c1O,train,45
COc1cc(C=CC(=O)OC2C(O)C(CO)OC2(CO)OC2OC(COC(=O)c3ccc(O)cc3)C(O)C(O)C2O)cc(OC)c1OC,train,16
COc1cc(C=CC(=O)OC2C(O)C(CO)OC2(COC(=O)C=Cc2cc(OC)c(O)c(OC)c2)OC2OC(CO)C(O)C(O)C2O)ccc1O,val,36
COc1cc(C=CC(=O)OC2C(O)CC(O)(C(=O)O)CC2O)ccc1O,train,8
COc1cc(C=CC(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=O)C=Cc2ccc(O)c(O)c2)cc(OC)c1O,train,31
COc1cc(C=CC(=O)OC2C(OC(=O)C=Cc3cc(OC)c(O)c(OC)c3)OC(COC3OC(CO)C(O)C(O)C3O)C(O)C2O)ccc1O,val,11
COc1cc(C=CC(=O)OC2C(OC3C(Oc4cc(O)c5c(=O)cc(-c6ccc(O)c(OC)c6)oc5c4)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)ccc1O,train,1
COc1cc(C=CC(=O)OC2C(OC3C(Oc4cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc5c4)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)ccc1O,train,1
COc1cc(C=CC(=O)OC2C(OC3C(Oc4ccc(-c5cc(=O)c6c(O)cc(O)cc6o5)cc4)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2O)ccc1O,train,9
COc1cc(C=CC(=O)OC2C(OC3C(Oc4ccc(-c5cc(=O)c6c(O)cc(O)cc6o5)cc4)OC(C(=O)O)C(O)C3O)OC(C(=O)O)C(O)C2OC2OC(C(=O)O)C(O)C(O)C2O)ccc1O,train,3
COc1cc(C=CC(=O)OC2C(OC3COC(c4c(O)cc5oc(-c6ccc(O)cc6)cc(=O)c5c4O)C(O)C3O)OC(CO)C(O)C2O)ccc1O,train,1
COc1cc(C=CC(=O)OC2C(c3c(O)cc4oc(-c5ccc(O)c(OC)c5)cc(=O)c4c3O)OC(CO)C(O)C2OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)ccc1O,train,2
COc1cc(C=CC(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)ccc1O,train,32
COc1cc(C=CC(=O)OC2CC(C)=C(C(=O)O)C2=CCOC2OC(CO)C(O)C(O)C2O)ccc1O,train,16
COc1cc(C=CC(=O)OC2CC(O)(C(=O)O)CC(O)C2O)ccc1O,test,43
COc1cc(C=CC(=O)OC2CC(O)(C(=O)O)CC(O)C2OC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O,test,11
COc1cc(C=CC(=O)OC2CC(OC(=O)C=Cc3ccc(O)c(O)c3)(C(=O)O)CC(O)C2O)ccc1O,train,3
COc1cc(C=CC(=O)OC2CC(OC(C)=O)C(OC(C)=O)C3C2CCC2C(=O)OC(c4ccoc4)CC23C)ccc1OC1OC(CO)C(O)C(O)C1O,val,12
COc1cc(C=CC(=O)OC2CC3(C)CCC2C3(C)C)ccc1O,train,3
COc1cc(C=CC(=O)OC2CC3C(C(=O)O)=COC(OC4OC(CO)C(O)C(O)C4O)C3C2C)ccc1O,val,16
COc1cc(C=CC(=O)OC2CC3CCC2(C)C3(C)C)ccc1O,train,13
COc1cc(C=CC(=O)OC2OC(CO)C(O)C(O)C2O)cc(OC)c1O,train,6
COc1cc(C=CC(=O)OC2OC(CO)C(O)C(O)C2O)ccc1O,train,3
COc1cc(C=CC(=O)OC2OC(CO)C(O)C(O)C2OC(=O)C=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,val,1
COc1cc(C=CC(=O)OCC(=CCCC(C)C2CCC(C)c3c(O)cc(C(=O)O)cc32)CO)ccc1O,train,1
COc1cc(C=CC(=O)OCC(C)=CCCC(C)C2CCC(C)c3c(O)cc(C(=O)O)cc32)ccc1O,test,2
COc1cc(C=CC(=O)OCC(C)CCCC(C)C2CCC(C)c3c(O)cc(C(=O)O)cc32)ccc1O,train,1
COc1cc(C=CC(=O)OCC(Cc2ccc(O)c(OC)c2)C(COC(C)=O)Cc2ccc(O)c(OC)c2)ccc1O,train,4
COc1cc(C=CC(=O)OCC(O)COC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O,train,1
COc1cc(C=CC(=O)OCC2CCN3CCCC23)cc(OC)c1OC1OC(CO)C(O)C(OC(=O)C=Cc2ccccc2)C1O,train,1
COc1cc(C=CC(=O)OCC2CCN3CCCC23)cc(OC)c1OC1OC(COC(=O)C=Cc2ccc(O)cc2)C(O)C(OC(=O)C=Cc2ccccc2)C1O,train,1
COc1cc(C=CC(=O)OCC2CCN3CCCC23)cc(OC)c1OC1OC(COC(=O)C=Cc2ccccc2)C(O)C(OC(=O)C=Cc2ccccc2)C1O,train,1
COc1cc(C=CC(=O)OCC2OC(CO)(OC3OC(CO)C(O)C(O)C3O)C(OC(=O)C=Cc3ccc(O)c(OC)c3)C2O)ccc1O,test,10
COc1cc(C=CC(=O)OCC2OC(CO)(OC3OC(COC(C)=O)C(OC(C)=O)C(O)C3OC(C)=O)C(OC(=O)C=Cc3ccc(O)c(OC)c3)C2O)ccc1O,train,2
COc1cc(C=CC(=O)OCC2OC(COC(C)=O)(OC3OC(COC(C)=O)C(OC(C)=O)C(O)C3OC(C)=O)C(OC(=O)C=Cc3ccc(O)c(OC)c3)C2O)ccc1O,train,1
COc1cc(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)cc(OC)c1O,val,28
COc1cc(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)ccc1O,test,41
COc1cc(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)C=Cc3cc(OC)c(O)c(OC)c3)C(O)C(O)C2O)cc(OC)c1O,train,93
COc1cc(C=CC(=O)OCC2OC(OC3(CO)OC(CO)C(O)C3OC(=O)c3ccc(O)cc3)C(O)C(O)C2O)cc(OC)c1OC,test,34
COc1cc(C=CC(=O)OCC2OC(OC3C(Oc4c(-c5ccc(O)c(O)c5)oc5cc(O)cc(O)c5c4=O)OC(C)C(O)C3O)C(O)C(O)C2O)ccc1O,test,1
COc1cc(C=CC(=O)OCC2OC(OC3C(c4c(O)cc5oc(-c6ccc(O)c(O)c6)cc(=O)c5c4O)OC(CO)C(O)C3O)C(O)C(O)C2O)ccc1O,train,2
COc1cc(C=CC(=O)OCC2OC(OC3C(c4c(O)cc5oc(-c6ccc(O)c(OC)c6)cc(=O)c5c4O)OC(CO)C(O)C3O)C(O)C(O)C2O)ccc1O,train,3
COc1cc(C=CC(=O)OCC2OC(OC3C(c4c(O)cc5oc(-c6ccc(O)cc6)cc(=O)c5c4O)OC(CO)C(O)C3O)C(O)C(O)C2O)ccc1O,val,2
COc1cc(C=CC(=O)OCC2OC(OC3C(c4c(OC)cc5oc(-c6ccc(O)cc6)cc(=O)c5c4O)OC(CO)C(O)C3O)C(O)C(O)C2O)ccc1O,train,87
COc1cc(C=CC(=O)OCC2OC(OC3CC(C)=C(C(=O)O)C(C)(C)C3)C(O)C(O)C2O)cc(OC)c1O,train,12
COc1cc(C=CC(=O)OCC2OC(OC3OC=C(C(=O)O)C4C(O)CC(C)(O)C34)C(O)C(O)C2O)cc(OC)c1O,train,25
COc1cc(C=CC(=O)OCC2OC(OCC3OC(Oc4cc5c(O)cc(O)cc5[o+]c4-c4ccc(O)c(O)c4)C(OC4OCC(O)C(O)C4O)C(O)C3O)C(O)C(O)C2O)ccc1O,test,2
COc1cc(C=CC(=O)OCC2OC(OCCc3ccc(O)c(O)c3)C(O)C(OC3OC(C)C(O)C(O)C3O)C2O)ccc1O,val,12
COc1cc(C=CC(=O)OCC[N+](C)(C)C)cc(OC)c1O,train,14
COc1cc(C=CC(=O)c2c(O)cc(C)oc2=O)ccc1O,train,1
COc1cc(C=CC(=O)c2cc(C)ccc2O)ccc1O,test,4
COc1cc(C=CC(=O)c2ccc(C(=O)C=Cc3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1OC,test,6
COc1cc(C=CC(=O)c2ccc(O)cc2O)ccc1O,val,4
COc1cc(C=CC(=O)c2ccc3c(c2)OCCO3)cc2c1OCO2,train,2
COc1cc(C=CC(=O)c2ccc3c(c2)OCO3)cc2c1OCO2,train,2
COc1cc(C=CC(=O)c2ccccc2F)c(OC)c2c1OCO2,train,3
COc1cc(C=CC(=O)c2cn(C)nc2C)cc(OC)c1OC,val,5
COc1cc(C=CC(N)=O)ccc1O,train,7
COc1cc(C=CC=CC(=O)Nc2ccc(O)cc2C(=O)O)ccc1O,train,1
COc1cc(C=CC=CC=CC(C)=CC2(C)OC(C)C(C)(O)C2O)oc(=O)c1C,train,7
COc1cc(C=CC=O)cc(OC)c1O,train,28
COc1cc(C=CC=O)cc(OC)c1OC,train,4
COc1cc(C=CC=O)cc(OC)c1OC1OC(CO)C(O)C(O)C1O,train,6
COc1cc(C=CC=O)ccc1O,val,50
COc1cc(C=CC=O)ccc1OC(C)Cc1cc(OC)c(OC)c(OC)c1,train,5
COc1cc(C=CCCCN2CCCN(CCCC=Cc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,train,6
COc1cc(C=CCO)cc(OC)c1O,train,34
COc1cc(C=CCO)cc(OC)c1OC1OC(CO)C(O)C(O)C1O,train,76
COc1cc(C=CCO)cc(OC)c1OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,test,32
COc1cc(C=CCO)ccc1O,train,5
COc1cc(C=CCO)ccc1OC(C)Cc1cc(OC)c(OC)c(OC)c1,train,10
COc1cc(C=CCO)ccc1OC1OC(CO)C(O)C(O)C1O,train,99
COc1cc(C=CCO)ccc1OCC=C(C)CCC=C(C)C,val,16
COc1cc(C=CCOC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O,train,16
COc1cc(C=CCOC2OC(CO)C(O)C(O)C2O)cc(OC)c1OC1OC(CO)C(O)C(O)C1O,train,25
COc1cc(C=CCOC2OC(CO)C(O)C(O)C2O)ccc1O,train,11
COc1cc(C=Cc2cc(C=CC(=O)O)cc(O)c2O)ccc1O,test,1
COc1cc(C=Cc2cc(C=CC(=O)O)cc(OC)c2O)ccc1O,test,1
COc1cc(C=Cc2cc(O)c(CC=C(C)C)c(O)c2)cc(CC=C(C)CCC=C(C)C)c1O,val,1
COc1cc(C=Cc2cc(O)c(CC=C(C)C)c(O)c2)cc2c1OC1(C)CC(O)C(O)C(C)(C)C1C2,train,1
COc1cc(C=Cc2cc(O)c(CC=C(C)C)c(O)c2)cc2c1OC1(C)CCC(O)C(C)(C)C1C2,train,1
COc1cc(C=Cc2cc(O)cc(O)c2)ccc1O,train,21
COc1cc(C=Cc2cc(O)cc(O)c2)ccc1OC1OC(CO)C(O)C(O)C1O,train,11
COc1cc(C=Cc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2)ccc1O,val,34
COc1cc(C=Cc2ccc(NC(=O)C=Cc3cc(OC)c(OC)c(OC)c3)cc2)cc(OC)c1,train,10
COc1cc(C=Cc2ccc(O)c(O)c2)cc(OC)c1,train,5
COc1cc(C=Cc2ccc(O)cc2)cc(OC)c1,train,30
COc1cc(C=Cc2ccc(OC(c3cc(O)cc(O)c3)C(O)c3ccc(O)cc3)cc2)cc(OC)c1,train,1
COc1cc(C=Cc2ccc(OC(c3cc(O)cc(O)c3)C(OC(C)C)c3ccc(O)cc3)cc2)cc(OC)c1,train,2
COc1cc(C=Cc2ccc(OC(c3cc(O)cc(O)c3)C(OC)c3ccc(O)cc3)cc2)cc(OC)c1,train,1
COc1cc(C=Cc2ccc(OC(c3cc(O)cc(O)c3)C(OCC(C)C)c3ccc(O)cc3)cc2)cc(OC)c1,train,2
COc1cc(C=Cc2ccc(OC(c3cc(OC)cc(OC)c3)C(O)c3ccc(O)cc3)cc2)cc(OC)c1,train,1
COc1cc(C=Cc2ccc(OC(c3cc(OC)cc(OC)c3)C(OC)c3ccc(O)cc3)cc2)cc(OC)c1,train,1
COc1cc(C=Cc2ccc(OC(c3cc(OC)cc(OC)c3)C(OCC(C)C)c3ccc(O)cc3)cc2)cc(OC)c1,test,2
COc1cc(C=Cc2ccc(OC)cc2OC)cc(OC)c1,train,7
COc1cc(C=Cc2ccc(OCC=C(C)C)cc2)cc(OC)c1,train,1
COc1cc(C=Cc2ccc3c(c2)C(c2cc(O)c(I)c(O)c2)C(c2ccc(O)cc2)O3)cc(OC)c1,train,1
COc1cc(C=Cc2ccc3c(c2)C(c2cc(O)cc(O)c2)C(c2ccc(O)cc2)O3)c(Cl)c(OC)c1,test,1
COc1cc(C=Cc2ccc3c(c2)C(c2cc(O)cc(O)c2)C(c2ccc(O)cc2)O3)cc(OC)c1,train,2
COc1cc(C=Cc2ccc3c(c2)C(c2cc(O)cc(O)c2)C(c2ccc(O)cc2)O3)cc(OC)c1Cl,train,1
COc1cc(C=Cc2ccc3c(c2)C(c2cc(O)cc(O)c2Br)C(c2ccc(O)cc2)O3)c(Br)c(OC)c1,train,1
COc1cc(C=Cc2ccc3c(c2)C(c2cc(O)cc(O)c2Cl)C(c2ccc(O)cc2)O3)c(Cl)c(OC)c1,val,1
COc1cc(C=Cc2ccc3c(c2)C(c2cc(O)cc(O)c2Cl)C(c2ccc(O)cc2)O3)cc(OC)c1,train,1
COc1cc(C=Cc2ccc3c(c2)C(c2cc(O)cc(O)c2I)C(c2ccc(O)cc2)O3)cc(OC)c1,test,1
COc1cc(C=Cc2ccc3c(c2)C(c2cc(OC)cc(OC)c2)C(c2ccc(O)cc2)O3)cc(OC)c1,train,2
COc1cc(C=Cc2ccc3oc(-c4ccc(O)cc4)c(-c4cc(O)cc(O)c4)c3c2)cc(OC)c1,test,1
COc1cc(C=Cc2ccc3oc(-c4ccc(O)cc4)c(-c4cc(OC)cc(OC)c4)c3c2)cc(OC)c1,train,1
COc1cc(C=Cc2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C,test,5
COc1cc(C=Cc2ccccc2)oc(=O)c1,val,10
COc1cc(C=NN(c2ccccc2)c2ccccc2)cc(OC)c1OC,train,4
COc1cc(C=NNC(=O)C(O)(c2cccc(C)c2)c2cccc(C)c2)cc(OC)c1OC,train,4
COc1cc(C=NNC(=O)C2CC(=O)N(c3ccc(C)cc3)C2)cc(OC)c1OC,train,7
COc1cc(C=NNC(=O)C2CCC(C(C)(C)C)CC2)ccc1OCC(N)=O,train,15
COc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(C)c2)cc(OC)c1OC,train,8
COc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2C)cc(OC)c1OC,train,7
COc1cc(C=NNC(=O)CCNc2n[nH]c(=O)[nH]c2=O)ccc1OCc1ccccc1,train,6
COc1cc(C=NNC(=O)CNc2n[nH]c(=O)[nH]c2=O)ccc1O,train,5
COc1cc(C=NNC(=O)NN=Cc2cc(Cl)c(OC)c(OC)c2)cc(Cl)c1OC,train,9
COc1cc(C=NNC(=O)c2cc3cc(Br)ccc3o2)cc(Cl)c1OCC(=O)O,train,9
COc1cc(C=NNC(=O)c2ccccc2N)ccc1O,test,5
COc1cc(C=NNC(=O)c2nn(Cc3ccc(Br)cc3)cc2Br)cc(OC)c1OC,train,5
COc1cc(C=NNC(=O)c2sc(N)nc2C)ccc1OCc1ccc(Cl)cc1Cl,val,10
COc1cc(C=NNc2ccccc2C(=O)O)ccc1OCc1ccccc1,train,5
COc1cc(C=NNc2nc(-c3ccc(Br)cc3)cs2)cc(OC)c1OC,train,5
COc1cc(C=NNc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc(OC)c1O,train,4
COc1cc(C=Nc2oc(C)c(C)c2C#N)cc(Br)c1O,train,5
COc1cc(C=Nn2cnnc2)cc(I)c1OCc1ccccc1C#N,train,11
COc1cc(C=O)c([N+](=O)[O-])cc1OC,train,3
COc1cc(C=O)c2c(c1C)OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2,train,1
COc1cc(C=O)cc(I)c1O,test,4
COc1cc(C=O)cc(O)c1OC,train,4
COc1cc(C=O)cc(OC)c1O,train,19
COc1cc(C=O)cc(OC)c1OC,train,2
COc1cc(C=O)cc(OC)c1OC(=O)c1ccco1,train,3
COc1cc(C=O)ccc1O,train,41
COc1cc(C=O)ccc1OC(=O)C(C)C,train,11
COc1cc(C=O)ccc1OC(=O)N1CCOCC1,train,2
COc1cc(C=O)ccc1OC(C)=O,train,13
COc1cc(C=O)ccc1OC(C)C,train,2
COc1cc(C=O)ccc1OC(C)Cc1cc(OC)c(OC)c(OC)c1,train,11
COc1cc(C=O)ccc1OCC(=O)N1CCCCC1,train,3
COc1cc(C=O)ccc1OCC(N)=O,train,3
COc1cc(C=O)ccc1OS(=O)(=O)O,train,2
COc1cc(C=c2sc3nc4ccccc4n3c2=O)cc(OC)c1OC(C)=O,train,3
COc1cc(CC(=CNC(C)=O)N(CC(=O)Cc2ccccc2)C(C)=O)cc2c1OCO2,train,8
COc1cc(CC(=O)O)ccc1O,train,60
COc1cc(CC(=O)O)ccc1OC(C)=O,train,4
COc1cc(CC(=O)O)ccc1OS(=O)(=O)O,train,10
COc1cc(CC(C)C(C)Cc2ccc(O)c(O)c2)ccc1O,train,10
COc1cc(CC(C)C(C)Cc2ccc(O)c(OC)c2)ccc1O,train,61
COc1cc(CC(C)C(C)Cc2ccc3c(c2)OCO3)ccc1O,train,53
COc1cc(CC(CO)C(CO)Cc2ccc(O)c(OC)c2)ccc1O,train,68
COc1cc(CC(COC(=O)C=Cc2ccc(O)cc2)C(COC(=O)C=Cc2ccc(O)cc2)Cc2ccc(O)c(OC)c2)ccc1O,train,3
COc1cc(CC(COC(C)=O)C(COC(=O)C=Cc2ccc(O)c(O)c2)Cc2ccc(O)c(OC)c2)ccc1O,train,3
COc1cc(CC(COC2OC(CO)C(O)C(O)C2O)C(COC2OC(CO)C(O)C(O)C2O)Cc2ccc(O)c(OC)c2)ccc1O,train,112
COc1cc(CC(COC2OC(CO)C(O)C(O)C2O)c2cc(C=CCO)cc(OC)c2O)ccc1O,train,14
COc1cc(CC(N)C(=O)O)ccc1O,train,18
COc1cc(CC(Oc2ccc3ccc(=O)oc3c2)C(=O)O)c(OC2OC(CO)C(O)C(O)C2O)cc1O,train,19
COc1cc(CC2(O)COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O,train,31
COc1cc(CC2=NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc2c1OCO2,val,6
COc1cc(CC2C(=O)OCC2Cc2ccc(OC)c(OC)c2)ccc1O,train,93
COc1cc(CC2CN(C(C)=O)C(Cc3ccccc3)CN2)cc2c1OCO2,train,1
COc1cc(CC2CN(C(C)=O)C(Cc3ccccc3)CN2C(C)=O)cc2c1OCO2,train,1
COc1cc(CC2COC(=O)C2(O)Cc2ccc(O)c(OC)c2)ccc1O,train,18
COc1cc(CC2COC(=O)C2Cc2ccc(O)c(OC)c2)ccc1O,val,53
COc1cc(CC2COC(=O)C2Cc2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)ccc1O,train,1
COc1cc(CC2COC(=O)C2Cc2ccc(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c(OC)c2)ccc1O,train,41
COc1cc(CC2COC(c3ccc(O)c(O)c3)C2CO)ccc1O,train,6
COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2CO)ccc1O,test,25
COc1cc(CC2COC(c3ccc(O)c(OC)c3)C2COC(=O)C=Cc2ccc(O)cc2)ccc1O,train,7
COc1cc(CC2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1O,val,17
COc1cc(CC2COC(c3ccc(OC4OC(CO)C(O)C(O)C4O)c(OC)c3)C2CO)ccc1OC1OC(CO)C(O)C(O)C1O,train,12
COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O,train,11
COc1cc(CCC(=O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O,train,14
COc1cc(CCC(=O)CCCCc2ccc(O)c(O)c2)cc(O)c1O,train,12
COc1cc(CCC(=O)N2CCC=CC2=O)cc(OC)c1OC,train,2
COc1cc(CCC(=O)N2CCCc3cc(Br)ccc32)cc(OC)c1OC,train,4
COc1cc(CCC(=O)NC(Cc2ccccc2)C(=O)O)on1,train,10
COc1cc(CCC(=O)NCC(c2ccc(F)cc2)c2c[nH]c3ccccc23)on1,train,14
COc1cc(CCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)on1,test,10
COc1cc(CCC(=O)Nc2c(C)c(C)c3c(c2C)NC(=O)CO3)cc(OC)c1OC,train,7
COc1cc(CCC(=O)Nc2nnc(C(C)(C)C)s2)cc(OC)c1OC,train,5
COc1cc(CCC(=O)Nc2sc(C)c(C)c2C#N)cc(OC)c1OC,train,5
COc1cc(CCC(=O)O)cc(OC)c1OC,train,2
COc1cc(CCC(=O)O)ccc1O,train,18
COc1cc(CCC(=O)O)ccc1OS(=O)(=O)O,train,2
COc1cc(CCC(C)=O)ccc1O,train,13
COc1cc(CCC(CCCCc2ccc(O)c(O)c2)OC(C)=O)cc(O)c1O,train,10
COc1cc(CCC(O)CC(=O)CCc2ccc(O)cc2)ccc1O,val,7
COc1cc(CCC(O)CC(=O)CCc2ccccc2)ccc1O,train,1
COc1cc(CCC(O)CC(O)CCc2ccc(O)c(OC)c2)ccc1O,train,7
COc1cc(CCC(O)CC(O)CCc2ccccc2)ccc1O,val,11
COc1cc(CCCO)ccc1OC1OC(CO)C(O)C(O)C1O,val,2
COc1cc(CCCOC(=O)CCc2ccc(O)cc2)ccc1O,train,9
COc1cc(CCN(C)C)c2ccc3cc4c(c5c3c2c1OC5)OCO4,train,1
COc1cc(CCN(C)C)c2ccc3cc4c(cc3c2c1OC)OCO4,test,1
COc1cc(CCN(C)C)c2ccc3ccccc3c2c1OC,train,1
COc1cc(CCN)c(Cc2cc(OC)c(OC)cc2CCN)cc1OC,train,5
COc1cc(CCN)c(OC)cc1Br,val,1
COc1cc(CCN)cc(OC)c1,train,1
COc1cc(CCN)cc(OC)c1OC,train,2
COc1cc(CCN)ccc1O,val,31
COc1cc(CCO)ccc1OC1OC(CO)C(O)C(O)C1O,train,5
COc1cc(CCOc2cc(-c3cnn(C4CCNCC4)c3)cnc2N)cc(OC)c1,train,1
COc1cc(CC[N+](C)(C)[O-])c2ccc3ccccc3c2c1OC,val,1
COc1cc(CCc2cc(NC(=O)c3ccc(N4CC(C)NC(C)C4)cc3)[nH]n2)cc(OC)c1,test,9
COc1cc(CCc2cc(O)cc(O)c2)ccc1O,test,1
COc1cc(CCc2cc(OC)c(O)c(OC)c2)ccc1O,train,15
COc1cc(CCc2ccc(OCC(O)C(C)(C)O)cc2)cc2c1OCO2,val,19
COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc(OC)c1OC,train,11
COc1cc(CCc2ccc(OCC=C(C)C)cc2)cc2c1OCO2,train,5
COc1cc(CCc2ccc3c(c2)OCO3)oc(=O)c1,train,9
COc1cc(CCc2cccc(Oc3c(O)cccc3CCc3ccc(O)cc3)c2)cc(O)c1O,train,1
COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1CC=C(C)C,train,2
COc1cc(CCc2ccccc2)c(C(=O)O)c2c1CC(C(C)(C)O)O2,train,17
COc1cc(CCc2ccccc2)cc(O)c1CC=C(C)C,train,1
COc1cc(CCc2ccccc2)cc(O)c1CC=C(C)CCC=C(C)C,train,14
COc1cc(CN(C)C(=O)c2cnccn2)cc(OC)c1OC,train,4
COc1cc(CN(CCc2ccccn2)C(=O)CCCCc2ccccc2)ccc1OCc1ccccc1,val,5
COc1cc(CN2CCC3(C=Cc4ccccc43)CC2)cc2c1OCO2,train,2
COc1cc(CN2CCNC(=O)C2CC(=O)O)cc(OC)c1,val,10
COc1cc(CNC(=O)C2(C)CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1,train,12
COc1cc(CNC(=O)C2CCN(c3nc(C4CCC4)nc4csc(C)c34)CC2)cc(OC)c1,train,7
COc1cc(CNC(=O)CCC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc(OC)c1OC,train,1
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O,test,43
COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O,val,32
COc1cc(CNC(=O)COc2ccc(C3CCCCC3)cc2)cc(OC)c1OC,train,5
COc1cc(CNC(=O)c2cc(C(F)(F)F)nc(C)n2)ccn1,train,5
COc1cc(CNC(=O)c2ccc(C(=O)c3ccccc3)cc2)cc(OC)c1OC,train,6
COc1cc(CNC(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1OC,train,6
COc1cc(CNC(=O)c2ccccc2Br)cc(OC)c1OC,train,3
COc1cc(CNC(=O)c2nn(C)c(=O)c3ccccc23)cc(OC)c1OC,train,3
COc1cc(CNC(C)(C)CO)ccc1OCc1nc(C)no1,train,4
COc1cc(CNC2CCCCC2)cc(Br)c1OCC#N,train,5
COc1cc(CNC2CCCCC2OC)cc(OC)c1OC,train,4
COc1cc(CNC2CN3CCC2CC3)ccc1OCc1c(F)cccc1Cl,train,4
COc1cc(CNCc2cccc(OC)c2OC)cc(OC)c1,train,2
COc1cc(CNCc2ccccn2)cc(Br)c1OCc1cccnc1,train,4
COc1cc(CNS(=O)(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)cc(OC)c1OC,train,6
COc1cc(CNc2ccc([N+](=O)[O-])cn2)cc(OC)c1OC,test,6
COc1cc(CNc2nc[nH]n2)cc(Cl)c1OCC(N)=O,train,15
COc1cc(CNn2cnnc2)ccc1OCCc1ccccc1,train,7
COc1cc(CO)cc(OC)c1,train,1
COc1cc(CO)cc(OC)c1OC1OC(CO)C(O)C(O)C1O,train,4
COc1cc(CO)cc2c1C(=O)c1c(O)cc(O)cc1C2=O,train,36
COc1cc(CO)ccc1O,test,5
COc1cc(CO)ccc1OC1OC(CO)C(O)C(O)C1O,train,5
COc1cc(COC2OC(CO)C(O)C(O)C2O)cc(OC)c1O,train,18
COc1cc(CS(=O)(=O)c2nc3ccccc3n2CC(=O)N2CC(C)OC(C)C2)cc(OC)c1,train,19
COc1cc(CSc2ncc(CO)n2Cc2ccc(F)cc2)cc(OC)c1,train,6
COc1cc(Cc2c(N)[nH]c(N)nc2=O)cc(OC)c1OC,test,30
COc1cc(Cc2cnc(N)nc2N)cc(O)c1OC,train,26
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1O,train,22
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,train,49
COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(C(C)=NO)cc1OC,train,3
COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)CSC2CCS(=O)(=O)C2)cc1OC,train,8
COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)CSc2ncccc2C(=O)O)cc1OC,train,4
COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)cc1OC,train,8
COc1cc(Cc2nccc3cc(OC)c(OC)cc23)c(NC(=O)c2ccc(F)cc2)cc1OC,train,7
COc1cc(Cl)c(C(=O)NC(CNC2CCC(N)CC2)Cc2ccc(C#N)cc2)cc1-c1ccc(CNC(C)c2ccc(C)cc2)o1,train,8
COc1cc(Cl)c(C)cc1NC(=O)Cn1c(=O)n(CCc2ccccc2)c(=O)c2nccnc21,train,10
COc1cc(Cl)c(C=NNC(=O)CN2CCOCC2)cc1OC,train,5
COc1cc(Cl)c(NS(=O)(=O)c2cc(-c3cc(C(F)(F)F)on3)cs2)c(OC)c1,train,5
COc1cc(Cl)c(OC)cc1N,train,6
COc1cc(Cl)ccc1C(=O)NCCn1cnc2ccsc2c1=O,train,15
COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1C,train,3
COc1cc(F)c(C2CNC(=O)C2NC(=O)Nc2ccccc2)c(F)c1,train,10
COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(CC(O)CO)CC1,train,15
COc1cc(F)cc(C(CO)NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1,train,13
COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc1F,train,14
COc1cc(F)ccc1-c1ccnc2nc(-c3ccco3)nn12,train,5
COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=N)=O)c2)n1,train,22
COc1cc(N(C(C)=O)C2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c(OC)c2c(C)cc(C)nc12,train,4
COc1cc(N(C)CCN(C)C)c(N)cc1Nc1nccc(-c2cn(C)c3ccccc23)n1,train,4
COc1cc(N(C2CC2)C2CCN(C(=O)c3c(C)noc3C)CC2)ncn1,train,6
COc1cc(N(C=O)C(C)CCC(=O)O)c2ncccc2c1,train,5
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC,train,7
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,train,5
COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2,val,3
COc1cc(N)c2nc(OCc3cccc(Cl)c3)ccc2c1,val,5
COc1cc(N)c2ncccc2c1,train,1
COc1cc(N)cc(CCC(=O)O)c1OC,train,2
COc1cc(N)ccc1OCCCOc1ccc(N)cc1OC,train,5
COc1cc(N)cn[n+]1-c1ccccc1,test,3
COc1cc(N)nc(OC)n1,test,16
COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,train,4
COc1cc(N2CCC(N)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1,train,9
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1N,train,5
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1,train,8
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1,train,5
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncnc(Nc2ccccc2S(=O)(=O)C(C)C)n1,train,6
COc1cc(N2CCC(O)CC2)ccc1Nc1cc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1,train,6
COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2[nH]cnc2n1,train,9
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C,test,2
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2CC(F)(F)F,train,5
COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCC1)C(=O)N(c1c(C)cccc1C)C2,train,3
COc1cc(N2CCN(C)CC2)ccc1Nc1nccc(-c2cn(C)c3cnccc23)n1,train,4
COc1cc(N2CCN(Cc3csc(C)n3)CC2)ncn1,train,5
COc1cc(N2CCN(Cc3sc(C)nc3C)CC2=O)ccn1,test,5
COc1cc(N2CCOCC2)ccc1NC(=O)c1csc(-c2cccnc2)n1,val,5
COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1,train,9
COc1cc(N2CCOCC2)ccc1Nc1ncc(F)c(Nc2ccccc2NS(C)(=O)=O)n1,train,10
COc1cc(NC(=O)C(N)CCCN=C(N)N)cc2ccccc12,train,10
COc1cc(NC(=O)C2C3C=CC4(CN(CC5CCCO5)C(=O)C24)O3)cc(OC)c1OC,train,5
COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl,train,6
COc1cc(NC(=O)CCC2CCCC2)cc(-n2cnnn2)c1,train,16
COc1cc(NC(=O)CCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12,train,10
COc1cc(NC(=O)COc2cc3oc(=O)c(C)c(C)c3cc2Cl)cc(OC)c1OC,train,6
COc1cc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)cc(OC)c1,train,5
COc1cc(NC(=O)CSc2nnc(-c3ccoc3C)o2)cc(OC)c1,test,19
COc1cc(NC(=O)Cc2nn(C)c(=O)c3ccccc23)ccc1Cl,train,3
COc1cc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)cc(OC)c1,val,7
COc1cc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)cc(OC)c1,test,8
COc1cc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)cc(OC)c1,test,6
COc1cc(NC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(C(=O)O)cc1OC,test,10
COc1cc(NC(=O)Nc2ccc3c(c2)CCCN3C(=O)C2CC2)cc(OC)c1,train,19
COc1cc(NC(=O)Nc2cccc(CNC(=O)OC3CCOC3)c2)ccc1-c1cnco1,val,18
COc1cc(NC(=O)c2cc(OC)c(OC)c(OC)c2)c(OC)cc1Cl,train,5
COc1cc(NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)cc(OC)c1,train,10
COc1cc(NC(=O)c2cccc(-n3cc(NC(=O)Nc4cccc(C)c4)cn3)c2)cc(OC)c1OC,test,1
COc1cc(NC(=O)c2ccccc2)c(OC)cc1N=C1NS(=O)(=O)c2ccccc21,train,9
COc1cc(NC(=O)c2ccccn2)ccc1Cl,train,5
COc1cc(NC(C)C(=O)O)c2ncccc2c1,train,6
COc1cc(NC(C)CCC(=O)O)c2ncccc2c1,train,5
COc1cc(NC(C)CCCN)c2ncccc2c1,train,18
COc1cc(NC(C)CCCNC(C)=O)c2ncccc2c1,train,1
COc1cc(NCC(O)CS(=O)(=O)O)cc(OC)c1,train,10
COc1cc(NCC(O)Cn2c3ccccc3c3ccccc32)c(OC)cc1Cl,val,6
COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC,train,5
COc1cc(NS(=O)(=O)c2cc(-c3cnn4c(C)cc(C)nc34)ccc2OC)cc(OC)c1,train,7
COc1cc(NS(=O)(=O)c2cc(O)c(N)cc2O)nc(OC)n1,train,1
COc1cc(NS(=O)(=O)c2ccc(N)c(O)c2)nc(OC)n1,train,1
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,train,102
COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,train,5
COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12,train,18
COc1cc(Nc2c(C#N)cnc3cc(OCCCN4CCN(C)CC4)c(OC)cc23)c(Cl)cc1Cl,train,8
COc1cc(Nc2ccnc3ccc(Br)cc23)cc(OC)c1OC,train,9
COc1cc(Nc2nc(NCc3ccccc3)c3nccnc3n2)cc(OC)c1OC,train,4
COc1cc(Nc2nc3c(s2)CCCC3c2ccccc2)ccc1-n1cnc(C)c1,train,8
COc1cc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(NC(=O)c3ccc(C)c(OC)c3)cc2)cc(OC)c1,train,4
COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC,test,20
COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cc(OC)c1OC,train,9
COc1cc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)O,train,10
COc1cc(Nc2ncc3ccn(-c4cccc(CCC#N)c4)c3n2)cc(OC)c1OC,train,5
COc1cc(Nc2ncnc3ccsc23)c(OC)cc1Cl,val,4
COc1cc(O)c(-c2c(C)cc(OC)c3c(OC)cccc23)c2c1C(C)NC(C)C2,train,48
COc1cc(O)c(C(=O)C=Cc2cc(OC)c(OC)cc2OC)c(OC)c1,train,8
COc1cc(O)c(C(=O)C=Cc2ccc(O)c(OC)c2)c(OC)c1,train,7
COc1cc(O)c(C(=O)C=Cc2ccc(O)cc2)c(OC)c1,train,17
COc1cc(O)c(C(=O)C=Cc2ccc(O)cc2)cc1CC=C(C)C,train,61
COc1cc(O)c(C(=O)C=Cc2ccc(OC)c(O)c2)c(OC)c1,val,7
COc1cc(O)c(C(=O)C=Cc2ccccc2)c(O)c1,train,1
COc1cc(O)c(C(=O)C=Cc2ccccc2)c(OC)c1,train,24
COc1cc(O)c(C(=O)C=Cc2ccco2)c(OC)c1,val,2
COc1cc(O)c(C(=O)CCc2ccc(O)cc2)c(OC2OC(CO)C(O)C(O)C2O)c1,test,9
COc1cc(O)c(C(=O)CCc2ccc(OC)c(OC)c2)c(OC)c1,val,15
COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1,train,13
COc1cc(O)c(C(=O)Cc2ccc(Br)cc2)c(OC)c1,train,4
COc1cc(O)c(C(=O)Cc2ccc(Cl)cc2)c(OC)c1,train,4
COc1cc(O)c(C(=O)Cc2ccccc2Cl)c(OC)c1,train,2
COc1cc(O)c(C(=O)Nc2nc(C(=O)NCCN(C(C)C)C(C)C)cs2)cc1OC,train,9
COc1cc(O)c(C(=O)O)c(-c2c(C)cc(C(=O)O)oc2=O)c1,train,8
COc1cc(O)c(C(=O)O)c(-c2cc(O)c(O)cc2C)c1,val,20
COc1cc(O)c(C(=O)O)c(C=Cc2ccccc2)c1,train,6
COc1cc(O)c(C(=O)O)c(CC(N)C(=O)O)c1,train,2
COc1cc(O)c(C(=O)O)c(CCc2ccccc2)c1,test,6
COc1cc(O)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2)c(C)c1O,train,1
COc1cc(O)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2)c(C)c1OC,val,1
COc1cc(O)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2)c(C)c1OC(C)=O,train,1
COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1,train,1
COc1cc(O)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1Cl,train,6
COc1cc(O)c(C(=O)c2ccccc2)c(O)c1,train,2
COc1cc(O)c(C(=O)c2ccccc2)cc1O,train,16
COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,train,50
COc1cc(O)c(C(C)=O)c(CC(=O)O)c1,train,4
COc1cc(O)c(C(C)=O)c(O)c1,train,26
COc1cc(O)c(C(C)=O)c(OC)c1,train,34
COc1cc(O)c(C(C)=O)cc1OC,train,2
COc1cc(O)c(C(CO)C(O)CO)c2oc3cccc(O)c3c(=O)c12,train,11
COc1cc(O)c(C)c(O)c1,test,16
COc1cc(O)c(C2=Cc3ccc(O)cc3OC2)cc1O,train,5
COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)C=Cc1ccc(O)cc1,train,92
COc1cc(O)c(CC=C(C)C)c2c1C(=O)C(O)C(c1ccc(O)cc1)O2,train,61
COc1cc(O)c(CC=C(C)C)c2c1C(=O)CC(c1ccc(O)cc1)O2,train,19
COc1cc(O)c(CC=C(C)C)c2oc(-c3ccc(O)cc3)c(O)c(=O)c12,train,57
COc1cc(O)c(CCC(=O)O)cc1C1OC(=O)C(C)(O)C1O,train,6
COc1cc(O)c(CCO)c2c1C(=O)CC(C)O2,train,25
COc1cc(O)c(CCSCC(O)C(=O)O)c2c1C(=O)CC(C)O2,train,1
COc1cc(O)c(Cc2cccc(O)c2O)c(O)c1C(=O)C=Cc1ccccc1,train,8
COc1cc(O)c(Cc2ccccc2O)c(O)c1C(=O)C=Cc1ccccc1,train,14
COc1cc(O)c(O)c(OC)c1C(=O)C=Cc1ccccc1,train,40
COc1cc(O)c(OC)c(C)c1C(=O)Oc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1,train,1
COc1cc(O)c(OC)c2c1-c1nccc(C)c1C2=O,train,1
COc1cc(O)c(Oc2cc(C)cc(O)c2C(=O)O)c(CO)c1,val,16
COc1cc(O)c2c(=O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(-c3ccc(O)cc3)oc2c1,train,12
COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1,train,49
COc1cc(O)c2c(=O)c(-c3ccc(O)cc3OC3OC(CO)C(O)C(O)C3O)coc2c1,val,11
COc1cc(O)c2c(=O)c(-c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)coc2c1,val,114
COc1cc(O)c2c(=O)c(-c3ccc(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)c(OC)c3)coc2c1,train,15
COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1,train,15
COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)cc3)oc2c1CC=C(C)C,train,39
COc1cc(O)c2c(=O)c(O)c(-c3ccccc3)oc2c1,train,1
COc1cc(O)c2c(=O)c(OC)c(-c3cc(O)c(OC)c(OC)c3)oc2c1,train,17
COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(O)c3)oc2c1,train,2
COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)c(OC)c3)oc2c1,train,6
COc1cc(O)c2c(=O)c(OC)c(-c3ccc(O)cc3)oc2c1,train,52
COc1cc(O)c2c(=O)c(OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1O,train,18
COc1cc(O)c2c(=O)c(OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1OC(C)=O,train,30
COc1cc(O)c2c(=O)c(OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1OC1OC(CO)C(O)C(O)C1O,train,10
COc1cc(O)c2c(=O)c(OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1O,train,24
COc1cc(O)c2c(=O)c(OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1OC(C)=O,val,16
COc1cc(O)c2c(=O)c(OC3OC(C)C(OC4OC(C)C(O)C(O)C4O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,train,1
COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,train,10
COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3O)c(-c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)oc2c1,train,74
COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,train,19
COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,train,19
COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,train,25
COc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C3OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,val,26
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,26
COc1cc(O)c2c(=O)c(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,train,18
COc1cc(O)c2c(=O)c(OC3OC(COC4OC(C)C(O)C(OC5OC(C)C(O)C(O)C5O)C4O)C(O)C(O)C3O)c(-c3ccc(O)c(O)c3)oc2c1,train,50
COc1cc(O)c2c(=O)c(OC3OC(COC4OC(C)C(O)C(OC5OC(C)C(O)C(O)C5O)C4O)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,train,27
COc1cc(O)c2c(=O)c3c(C)c(Cl)c(O)c(Cl)c3oc2c1,train,1
COc1cc(O)c2c(=O)c3c(C)c(Cl)c(O)c(Cl)c3oc2c1Cl,val,1
COc1cc(O)c2c(=O)c3c(C)c(Cl)c(OC)c(Cl)c3oc2c1,train,1
COc1cc(O)c2c(=O)c3c(C)c(Cl)c(OC)cc3oc2c1,train,1
COc1cc(O)c2c(=O)c3c(C)cc(O)c(Cl)c3oc2c1,train,5
COc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1,train,11
COc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1Cl,train,1
COc1cc(O)c2c(=O)c3c(C)cc(OC)c(Cl)c3oc2c1,test,1
COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)cc(O)c5c(=O)c6c(O)ccc(O)c6oc45)cc(O)c3oc2c1,train,1
COc1cc(O)c2c(=O)c3c(O)c(OC)ccc3oc2c1,train,71
COc1cc(O)c2c(=O)c3c(O)c(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)ccc3oc2c1,train,1
COc1cc(O)c2c(=O)c3c(O)c(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)ccc3oc2c1,train,1
COc1cc(O)c2c(=O)c3c(O)c(OC4OCC(OC5OC(C)C(O)C(O)C5O)C(O)C4O)ccc3oc2c1,train,1
COc1cc(O)c2c(=O)c3c(O)cc(OC)cc3oc2c1,train,1
COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1,train,1
COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1CC=C(C)C,train,1
COc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1CC=C(C)CCC=C(C)C,train,1
COc1cc(O)c2c(=O)c3c(O)ccc(OC)c3oc2c1,train,3
COc1cc(O)c2c(=O)c3c(OC)c(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)ccc3oc2c1,train,1
COc1cc(O)c2c(=O)c3c(OC)ccc(O)c3oc2c1,train,1
COc1cc(O)c2c(=O)c3c(OC4OC(CO)C(O)C(O)C4O)c(OC4OC(C)C(O)C(O)C4O)ccc3oc2c1,train,1
COc1cc(O)c2c(=O)c3c(OC4OC(CO)C(O)C(O)C4O)ccc(O)c3oc2c1,train,6
COc1cc(O)c2c(=O)c3c(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)ccc(O)c3oc2c1,train,1
COc1cc(O)c2c(=O)c3cc(O)ccc3oc2c1,train,21
COc1cc(O)c2c(=O)c3cc(OC)c4c(c3oc2c1)OCC(C)(C=Cc1c(O)cc2oc3c(O)cccc3c(=O)c2c1O)O4,train,1
COc1cc(O)c2c(=O)c3cc(OC)ccc3oc2c1,train,1
COc1cc(O)c2c(=O)c3ccc(O)c(O)c3oc2c1,train,4
COc1cc(O)c2c(=O)c3ccc(O)c(OC)c3oc2c1,train,6
COc1cc(O)c2c(=O)c3ccc(O)cc3oc2c1,train,1
COc1cc(O)c2c(=O)c3ccc(OC)c(OC)c3oc2c1,test,3
COc1cc(O)c2c(=O)c3cccc(O)c3oc2c1,train,6
COc1cc(O)c2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,train,6
COc1cc(O)c2c(=O)cc(-c3ccc(O)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1,train,1
COc1cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc2c1,train,43
COc1cc(O)c2c(=O)cc(-c3ccc(O)c(OC)c3)oc2c1,train,42
COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1,train,47
COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1-c1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O,train,130
COc1cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc2c1C,train,4
COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(-c4c(O)cc(O)c5c(=O)cc(-c6ccc(O)cc6)oc45)c3)oc2c1,train,39
COc1cc(O)c2c(=O)cc(-c3cccc(OC4OC(CO)C(O)C(O)C4O)c3O)oc2c1OC,train,12
COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1,train,82
COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1OC,train,5
COc1cc(O)c2c(=O)cc(C)oc2c1CC=C(C)C,train,8
COc1cc(O)c2c(=O)cc(C3(O)C=CC(OC4OC(CO)C(O)C(O)C4O)C=C3)oc2c1,val,11
COc1cc(O)c2c(=O)oc(C(O)C(O)CCl)cc2c1,train,7
COc1cc(O)c2c(=O)oc(CC(C)O)cc2c1,train,1
COc1cc(O)c2c(=O)oc(CC(O)CC(C)O)cc2c1,test,21
COc1cc(O)c2c(=O)oc3c(O)c(OC)cc(C)c3c2c1,train,1
COc1cc(O)c2c(=O)oc3cc(O)c(O)c(C)c3c2c1,val,1
COc1cc(O)c2c(=O)oc3cc(O)cc(C)c3c2c1,train,46
COc1cc(O)c2c(O)c3c(c(O)c2c1)C(=O)C(C)=CC3=O,train,1
COc1cc(O)c2c(O)c3c(c4c2c1C1(C4)C(C)=CCCC1(C)C)C(O)C1(O)CC(=O)C(C(N)=O)C(=O)C1(O)C3=O,test,11
COc1cc(O)c2c(O)c3c(cc2c1)CC(C)OC3=O,train,11
COc1cc(O)c2c(O)c3c(cc2c1-c1c(OC)cc(O)c2c(O)c4c(cc12)CC(C)OC4=O)CC(C)OC3=O,val,1
COc1cc(O)c2c(c1)C(=O)C1=C(C2=O)C(O)C(O)C(C)(O)C1O,train,5
COc1cc(O)c2c(c1)C(=O)c1cc(C(=O)O)cc(O)c1C2=O,train,7
COc1cc(O)c2c(c1)C(=O)c1cc(C)c(O)cc1C2=O,train,2
COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,test,26
COc1cc(O)c2c(c1)C(=O)c1cc(C=O)cc(O)c1C2=O,train,4
COc1cc(O)c2c(c1)C(=O)c1cc(CO)cc(O)c1C2=O,train,33
COc1cc(O)c2c(c1)C(=O)c1cc(COC(C)=O)cc(O)c1C2=O,test,1
COc1cc(O)c2c(c1)C(=O)c1cc3cc(C)oc(=O)c3c(O)c1C2=O,train,1
COc1cc(O)c2c(c1)C(=O)c1cc3cc(O)c(C(=O)O)c(C)c3c(O)c1C2=O,train,2
COc1cc(O)c2c(c1)C(=O)c1cc3cc(O)cc(C)c3c(O)c1C2=O,train,1
COc1cc(O)c2c(c1)C(O)(CC=C(C)C)c1cc(C)cc(O)c1C2=O,train,2
COc1cc(O)c2c(c1)C(O)C(C)OC2=O,train,15
COc1cc(O)c2c(c1)C1(OC2=O)C(=O)C(=O)CC1C,val,6
COc1cc(O)c2c(c1)C1=CC(O)C(O)CC1(C)OC2=O,train,56
COc1cc(O)c2c(c1)C1OC1CC(=O)C(=O)C(O)CCCC(C)OC2=O,test,3
COc1cc(O)c2c(c1)C=CCC(=O)C(O)C(O)CCCC(C)OC2=O,train,2
COc1cc(O)c2c(c1)CC1NCCc3c(OC)c4c(c-2c31)OCO4,val,1
COc1cc(O)c2c(c1)CC1NCCc3cc4c(c-2c31)OCO4,train,1
COc1cc(O)c2c(c1)CC1c3c(c(OC)c4c(c3-2)OCO4)CCN1C=O,train,1
COc1cc(O)c2c(c1)CCCC(=O)C(=O)C(O)CCCC(C)OC2=O,test,15
COc1cc(O)c2c(c1)CCc1cc(O)ccc1-2,train,5
COc1cc(O)c2c(c1)OC(c1cc(O)cc(O)c1)CC2=O,train,14
COc1cc(O)c2c(c1)OC(c1ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c1)CC2=O,test,2
COc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(=O)C2O,train,15
COc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(OC(C)=O)C2=O,train,17
COc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)CC2=O,train,11
COc1cc(O)c2c(c1)OC(c1ccc(O)c(OC)c1)CC2=O,train,2
COc1cc(O)c2c(c1)OC(c1ccc(O)cc1)C(=O)C2O,val,12
COc1cc(O)c2c(c1)OC(c1ccc(O)cc1)CC2=O,train,117
COc1cc(O)c2c(c1)OC(c1ccccc1)CC2=O,train,16
COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21,train,97
COc1cc(O)c2c(c1Cl)CC(C)OC2=O,train,1
COc1cc(O)c2c(c1O)OC(c1ccccc1O)CC2=O,train,18
COc1cc(O)c2c(c1OC)OC(c1ccccc1)CC2=O,test,1
COc1cc(O)c2c3c(ccc2c1)CC(=O)CC3,train,5
COc1cc(O)c2oc(=O)c(CC(C)O)cc2c1,train,1
COc1cc(O)cc(C)c1C(=O)O,train,5
COc1cc(O)cc(C)c1C(=O)OC1C(CO)OC(OC2C(O)C(O)C(O)C(O)C2O)C(O)C1O,train,9
COc1cc(O)cc(C)c1C(=O)OC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1O,train,22
COc1cc(O)cc(C)c1C(=O)OC1C(CO)OC(n2ccc(=O)[nH]c2=O)C1OC(C)=O,train,35
COc1cc(O)cc(C)c1C(=O)OC1C(O)C(CO)OC1n1ccc(=O)[nH]c1=O,train,25
COc1cc(O)cc(C)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1,val,1
COc1cc(O)cc(C)c1C(=O)Oc1cc(C)c(C(=O)Oc2cc(C)c(C(=O)O)c(O)c2)c(O)c1,train,1
COc1cc(O)cc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)c1,train,52
COc1cc(O)cc(C2c3cc(C=Cc4cc(O)cc(O)c4)ccc3OC2c2ccc(O)cc2)c1,train,1
COc1cc(O)cc(C=Cc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)c1,train,9
COc1cc(O)cc(C=Cc2ccc3c(c2)C(c2cc(O)cc(OC)c2)C(c2ccc(O)cc2)O3)c1,train,1
COc1cc(O)cc(C=Cc2cccc(O)c2)c1,train,17
COc1cc(O)cc(C=Cc2ccccc2)c1CC=C(C)C,val,1
COc1cc(O)cc(CCc2ccc(O)c(OC)c2)c1,train,1
COc1cc(O)cc(CCc2ccc(OC)c(O)c2)c1,val,16
COc1cc(O)cc(CCc2cccc(O)c2)c1,train,26
COc1cc(O)cc(O)c1C(=O)C=Cc1ccccc1,train,35
COc1cc(O)cc(O)c1C(=O)CC(O)c1ccc(O)cc1,test,39
COc1cc(O)cc(OC)c1,val,17
COc1cc(O)cc(OC)c1OC,train,6
COc1cc(O)cc(OC2OC(CO)C(O)C(O)C2O)c1,train,21
COc1cc(O)cc(OC2OC(CO)C(OC3OCC(O)(CO)C3O)C(O)C2O)c1OC,test,11
COc1cc(O)cc2c1-c1c3c(cc4c1C(=NCC4)C2(C)O)OCO3,train,1
COc1cc(O)cc2c1C(=O)CC(c1ccc(O)cc1)O2,train,17
COc1cc(O)cc2c1C(=O)CC(c1ccccc1)O2,val,42
COc1cc(O)cc2c1C(=O)OC(C)C2,train,1
COc1cc(O)cc2c1C(=O)OC(C)CCCCCCC2,train,5
COc1cc(O)cc2c1C(=O)c1c(O)cc(C)cc1C2=O,train,5
COc1cc(O)cc2c1C(=O)c1c(O)cc(CO)cc1C2=O,train,1
COc1cc(O)cc2cc3c(c(O)c12)C(=O)CC(C)(O)O3,train,13
COc1cc(O)cc2ccc3c(c12)CCC(=O)C3,test,3
COc1cc(O)cc2oc3cc(O)ccc3c(=O)c12,train,12
COc1cc(O)cc2oc3ccc(O)cc3c(=O)c12,train,1
COc1cc(O)cc2occ(-c3ccc(O)cc3)c(=O)c12,train,18
COc1cc(O)cc2occ(-c3ccc(O)cc3O)c(=O)c12,train,11
COc1cc(O)ccc1-c1coc2c(CC=C(C)C)c3c(c(O)c2c1=O)C=CC(C)(C)O3,train,7
COc1cc(O)ccc1C(=O)C=Cc1ccc(O)cc1,train,52
COc1cc(O)ccc1C(C)=O,train,12
COc1cc(O)ccc1C=CC(=O)c1ccc(O)cc1,train,15
COc1cc(O)ccc1CCC(c1ccc(O)cc1)c1cc(CCC(=O)c2ccc(O)cc2)c(O)cc1O,test,3
COc1cc(O)ccc1OC1OC(CO)C(O)C(O)C1O,train,2
COc1cc(OC(=O)c2c(C)cc(O)c(C)c2O)cc(C)c1C(=O)O,train,1
COc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(C)c1C(=O)O,train,1
COc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(C)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1,train,7
COc1cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)cc2O)cc(C)c1C(=O)O,train,1
COc1cc(OC(C)=O)c2c(c1)C(=O)c1cc(OC(C)=O)c(C(C)=O)cc1C2=O,train,1
COc1cc(OC)c(-c2c(OC)cc(OC)cc2OC)c(OC)c1,train,22
COc1cc(OC)c(-c2cn3ccc(N4CCC(NCc5ccncc5)C4)cc3n2)cc1Cl,train,4
COc1cc(OC)c(-c2coc3c4c(ccc3c2=O)OC(C)(C)C=C4)cc1OC,train,2
COc1cc(OC)c(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c2=O)cc1O,train,38
COc1cc(OC)c(C(=O)C=Cc2ccc(O)c(OC)c2)c(OC)c1,train,11
COc1cc(OC)c(C(=O)C=Cc2ccc(O)cc2)c(OC)c1,test,12
COc1cc(OC)c(C(=O)C=Cc2ccc(OC)c(OC)c2)c(OC)c1,val,32
COc1cc(OC)c(C(=O)C=Cc2ccc(OCc3ccccc3)c(OC)c2)c(OC)c1,train,2
COc1cc(OC)c(C(=O)C=Cc2ccccc2)c(OC)c1,train,5
COc1cc(OC)c(C(=O)C=Cc2ccccc2Cl)c(OC)c1,train,3
COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1,train,15
COc1cc(OC)c(C(=O)N2CCCCC2)cc1OC,train,3
COc1cc(OC)c(C(=O)O)cc1OC,train,6
COc1cc(OC)c(C(=O)OC2CC(C)CC(C)C2)cc1OC,train,5
COc1cc(OC)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2)c(C)c1O,train,1
COc1cc(OC)c(C(=O)Oc2cc(C)c(C(=O)Oc3cc(C)c(C(=O)O)c(O)c3)c(O)c2)c(C)c1OC,train,1
COc1cc(OC)c(C(C)=O)c(O)c1C,train,5
COc1cc(OC)c(C(C)=O)c2c1C=CC(C)(C)O2,train,78
COc1cc(OC)c(C(C)c2c(OC)cc3c(c2OC)C=CC(C)(C)O3)c2c1C=CC(C)(C)O2,test,2
COc1cc(OC)c(C2CCN(C)CC2OC(C)=O)c(O)c1C(C)=O,train,4
COc1cc(OC)c(C2N=C(N)Nc3nc4ccccc4n32)cc1OC,train,7
COc1cc(OC)c(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC,val,8
COc1cc(OC)c(C=C2C(=O)Nc3ccccc32)c(OC)c1,train,5
COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(O)c2)c(OC)c1,train,9
COc1cc(OC)c(C=CS(=O)(=O)Cc2ccc(OC)c(OP(=O)(O)O)c2)c(OC)c1,train,9
COc1cc(OC)c(CCC(=O)c2ccc(O)cc2)c(OC)c1,train,35
COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCO)c3)nc2)c1F,test,8
COc1cc(OC)c(NC(=O)Nc2ccc3nc(N4CCN(C)CC4)cc(C)c3c2)cc1Cl,train,13
COc1cc(OC)c(OC)cc1C#N,train,1
COc1cc(OC)c(OC)cc1C=C1Oc2c(ccc3c2C(c2ccc(OC)c(OC)c2OC)CC(=O)O3)C1=O,train,25
COc1cc(OC)c(OC)cc1C=C1Oc2c(ccc3c2C(c2cccc(Br)c2)CC(=O)O3)C1=O,test,45
COc1cc(OC)c(OC)cc1C=CC(=O)c1ccc2c(c1)OCCO2,val,4
COc1cc(OC)c(OC)cc1C=CC(=O)c1ccccc1OC,train,3
COc1cc(OC)c(OC)cc1C=NNC(=O)c1cc(C)on1,train,4
COc1cc(OC)c(OC)cc1C=O,train,23
COc1cc(OC)c(OC)cc1CCC(=O)O,train,3
COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCO)c(C)c3)nc2c1,train,6
COc1cc(OC)c2c(=O)c(-c3ccc4c(c3)OCO4)coc2c1,train,8
COc1cc(OC)c2c(=O)c(C)c(CCC(C)C(OC)C(C)C(C=CC=CC(C)(O)C(C)O)OC)oc2c1O,train,1
COc1cc(OC)c2c(=O)c(OC)c(-c3ccc(OC)c(OC)c3)oc2c1,train,7
COc1cc(OC)c2c(=O)c(OCCCCN3CCN(C(=O)c4ccncc4)CC3)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1,train,3
COc1cc(OC)c2c(=O)c3c(O)ccc(O)c3oc2c1,train,1
COc1cc(OC)c2c(=O)c3c(O)ccc(OC)c3oc2c1,test,1
COc1cc(OC)c2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1,train,5
COc1cc(OC)c2c(=O)cc(-c3ccccc3)oc2c1,train,54
COc1cc(OC)c2c(=O)cc(C)oc2c1C,train,1
COc1cc(OC)c2c(=O)cc(CC(O)CCCCC(=O)O)oc2c1,train,13
COc1cc(OC)c2c(=O)cc(CCC(=O)O)oc2c1,train,33
COc1cc(OC)c2c(=O)oc(CC(C)O)cc2c1,train,7
COc1cc(OC)c2c(=O)oc(CC(O)C(=O)O)cc2c1,train,11
COc1cc(OC)c2c(=O)oc(CC(O)C(Cl)Cl)cc2c1,train,25
COc1cc(OC)c2c(=O)oc(CC(O)CC(C)O)cc2c1,val,9
COc1cc(OC)c2c(=O)oc3c(O)c(OC)cc(C)c3c2c1,train,1
COc1cc(OC)c2c(C)c(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,train,12
COc1cc(OC)c2c(C)c(CC(=O)NCC3(N4CCN(C)CC4)CCCCC3)c(=O)oc2c1,train,5
COc1cc(OC)c2c(C)cc(=O)oc2c1,train,6
COc1cc(OC)c2c(O)c3c(c(-c4c5c(c(O)c6c(OC)cc(OC)cc46)COC(C)C5O)c2c1)C(O)C(C)OC3,train,19
COc1cc(OC)c2c(O)c3c(c(-c4c5c(c(O)c6c(OC)cc(OC)cc46)COC(C)C5O)c2c1)CC(C)OC3,train,1
COc1cc(OC)c2c(O)c3c(c(O)c2c1)C1=C(CC=C(C)C1)C(C)(C)O3,train,2
COc1cc(OC)c2c(OC)c(-c3ccc4c(c3)OCO4)c(=O)oc2c1,train,21
COc1cc(OC)c2c(c1)C(=O)NN1C(=O)OC(C)(C)C21C,train,4
COc1cc(OC)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O,val,1
COc1cc(OC)c2c(c1)C(=O)c1cc3c(c(O)c1C2=O)C1OC(C)(CCC1O)O3,train,1
COc1cc(OC)c2c(c1)C(C(OC)c1ccc(O)cc1)C(c1cc(O)cc(O)c1)C2c1ccc(O)cc1,train,1
COc1cc(OC)c2c(c1)C(C)(O)C1=NCCc3cc4c(c-2c31)OCO4,train,1
COc1cc(OC)c2c(c1)C1C(c3ccc(O)cc3)c3c(O)cc(O)cc3C1C2c1ccc(O)cc1,train,1
COc1cc(OC)c2c(c1)OC(c1ccc(O)cc1)CC2=O,train,8
COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(=O)C2O,test,3
COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC)c1)C(O)C2,train,17
COc1cc(OC)c2c(c1)OC(c1ccccc1)CC2=O,train,18
COc1cc(OC)c2c(c1-c1c(C)cc(OC)c3c(OC)cccc13)CC(C)N(C)C2C,train,1
COc1cc(OC)c2c(c1-c1c(C)cc(OC)c3c(OC)cccc13)CC(C)NC2C,train,1
COc1cc(OC)c2c(c1C=CC(C)(C)O)OC(c1ccccc1)CC2=O,val,19
COc1cc(OC)c2c(c1CC(O)C(C)(C)O)OC(c1ccccc1)CC2=O,train,9
COc1cc(OC)c2c(c1CC=C(C)C)OC(c1ccccc1)CC2=O,train,23
COc1cc(OC)c2c(c1Cl)OC1(C(=O)CC(=Nc3ccccc3Cc3nn[nH]n3)CC1C)C2=O,train,60
COc1cc(OC)c2c(c1Cl)OC1(C(=O)CC(=O)CC1C)C2=O,val,21
COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(=O)C2C(=Nc3c(c(=O)n(C)c(=O)n3C)C2c2cc(OC)c(OC)c(OC)c2)CC1C,train,58
COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(=O)C2C(=Nc3c(c(=O)n(C)c(=O)n3C)C2c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)CC1C,train,53
COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(=O)C2C(=Nc3c(c(=O)n(C)c(=O)n3C)C2c2ccc(O)cc2)CC1C,train,55
COc1cc(OC)c2c(c1O)OC(c1ccccc1)CC2=O,train,1
COc1cc(OC)c2cc(-c3ccncc3)cnc2c1,train,1
COc1cc(OC)c2cc(OC)c3c(=O)cc(C)oc3c2c1,train,6
COc1cc(OC)c2ccc(=O)oc2c1,train,19
COc1cc(OC)c2ccc(=O)oc2c1C(=O)C=C(C)C,train,1
COc1cc(OC)c2nc(C)c3c(c2c1)CN(C(=O)NC(C)C)C3,train,5
COc1cc(OC)c2oc3cccc(O)c3c(=O)c2c1OC,val,1
COc1cc(OC)c2oc3ccccc3c(=O)c2c1O,train,1
COc1cc(OC)cc(-c2c(-c3ccc(O)cc3)oc3ccc(C=Cc4cc(O)cc(O)c4)cc23)c1,train,1
COc1cc(OC)cc(-c2cc3cnc(N)nc3nc2NC(=O)NC(C)(C)C)c1,train,5
COc1cc(OC)cc(-c2nc(-c3ccc4nnn(C(C)C)c4c3)no2)c1,train,4
COc1cc(OC)cc(-n2c(N)c(-c3nc4ccccc4n3C)c3nc4ccccc4nc32)c1,train,9
COc1cc(OC)cc(-n2nnc(-c3nsc(Nc4ccccc4OC)n3)c2C)c1,train,9
COc1cc(OC)cc(C(=O)N2CCCc3cccc(OC)c32)c1,train,3
COc1cc(OC)cc(C(=O)N2CCCc3cccc(OCCNC(C)=O)c32)c1,train,3
COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccc(F)cc3)CC2)c1,train,3
COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)c1,train,4
COc1cc(OC)cc(C(=O)N2CCN(C(=O)c3ccccc3OC)CC2)c1,train,2
COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3)CC2)c1,val,3
COc1cc(OC)cc(C(=O)N2CCN(Cc3ccccc3F)CC2)c1,train,3
COc1cc(OC)cc(C(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)c1,test,4
COc1cc(OC)cc(C(=O)NC(CC(=O)O)c2cccc([N+](=O)[O-])c2)c1,train,5
COc1cc(OC)cc(C(=O)NCC2Cc3cc(Cl)cc(-c4ccncc4)c3O2)c1,train,1
COc1cc(OC)cc(C(=O)NCCCn2c3ccccc3c3ccccc32)c1,val,7
COc1cc(OC)cc(C(=O)NCCOc2ccc(-c3cccs3)nn2)c1,train,10
COc1cc(OC)cc(C(=O)NCCOc2ccccc2)c1,train,8
COc1cc(OC)cc(C(=O)NCCSCc2ccco2)c1,train,7
COc1cc(OC)cc(C(=O)NCc2ccc3[nH]c4c(c3c2)CCCC4)c1,train,5
COc1cc(OC)cc(C(=O)NCc2ccco2)c1,train,3
COc1cc(OC)cc(C(=O)NCc2cccs2)c1,train,5
COc1cc(OC)cc(C(=O)Nc2cc(OC)cc(S(=O)(=O)c3ccc(Cl)cc3)c2)c1,train,6
COc1cc(OC)cc(C(=O)Nc2ccc(Cl)c(-c3nc4cc(N(C)C)ccc4[nH]3)c2)c1,train,11
COc1cc(OC)cc(C(=O)Nc2ccc(NC(C)=O)cc2)c1,train,7
COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)COC3=O)c1,train,8
COc1cc(OC)cc(C(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)c1,train,8
COc1cc(OC)cc(C(=O)Nc2ccc3nc(C)c(C)nc3c2)c1,train,7
COc1cc(OC)cc(C(=O)Nc2ccc3ncn(C)c3c2)c1,train,6
COc1cc(OC)cc(C(=O)Nc2ccc3oc(-c4ccccc4Cl)nc3c2)c1,train,8
COc1cc(OC)cc(C(=O)Nc2cccc(Cl)c2)c1,train,8
COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)N2CCCC2)c1,train,4
COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C)c2C)c1,val,7
COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)Nc2ccccc2Cl)c1,val,5
COc1cc(OC)cc(C(=O)Nc2ccccc2S(=O)(=O)N2CCCC2OC(C)=O)c1,train,5
COc1cc(OC)cc(C(=O)Nc2nnc(CC(C)(C)C)s2)c1,train,5
COc1cc(OC)cc(C(=O)Nc2nnc(CC(C)C)s2)c1,train,5
COc1cc(OC)cc(C(=O)Nc2sc(Nc3ccc(C)cc3)nc2C(N)=O)c1,train,5
COc1cc(OC)cc(C(=O)OCCSc2nc(C)c3cc(C)c(C)cc3n2)c1,val,5
COc1cc(OC)cc(C(=O)OCc2ccc(F)cc2)c1,val,1
COc1cc(OC)cc(C(=O)c2ccc(C(=O)NC3(c4ccccc4)CC3)cc2)c1,train,7
COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3cc(C(C)C)c(O)cc3C)cc2)c1,val,7
COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3cc(Oc4ccc(F)cc4)cc([N+](=O)[O-])c3)cc2)c1,val,4
COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3ccc(Br)c4cccnc34)cc2)c1,val,6
COc1cc(OC)cc(C(=O)c2ccc(C(=O)Nc3ccc4ncccc4c3)cc2)c1,train,7
COc1cc(OC)cc(C(=O)n2nc(C)c(-c3ccccc3)c2N)c1,train,3
COc1cc(OC)cc(C(C)C(=O)c2ccc(O)cc2O)c1,test,18
COc1cc(OC)cc(C(Oc2ccc(C=Cc3cc(O)cc(O)c3)cc2)C(O)c2ccc(O)cc2)c1,train,1
COc1cc(OC)cc(C(Oc2ccc(C=Cc3cc(O)cc(O)c3)cc2)C(OC(C)C)c2ccc(O)cc2)c1,train,1
COc1cc(OC)cc(C(Oc2ccc(C=Cc3cc(O)cc(O)c3)cc2)C(OC)c2ccc(O)cc2)c1,train,2
COc1cc(OC)cc(C(Oc2ccc(C=Cc3cc(O)cc(O)c3)cc2)C(OCC(C)C)c2ccc(O)cc2)c1,train,2
COc1cc(OC)cc(C(c2c(C)[nH][nH]c2=O)C(C#N)C#N)c1,train,5
COc1cc(OC)cc(C2C(C#N)C(=N)OC3=CCCC(=O)C32)c1,train,4
COc1cc(OC)cc(C2C(c3ccc(O)cc3)OC(c3ccc(O)cc3)C2c2cc(O)cc(O)c2)c1,train,3
COc1cc(OC)cc(C2C(c3ccc(O)cc3)OC(c3ccc(O)cc3)C2c2cc(OC)cc(OC)c2)c1,train,1
COc1cc(OC)cc(C2C(c3ccc(O)cc3)c3c(O)cc(O)cc3C2C(OC(C)C)c2ccc(O)cc2)c1,val,2
COc1cc(OC)cc(C2C(c3ccc(O)cc3)c3c(O)cc(O)cc3C2C(OC)c2ccc(O)cc2)c1,train,2
COc1cc(OC)cc(C2C(c3ccc(O)cc3)c3c(O)cc(O)cc3C2C(OCC(C)C)c2ccc(O)cc2)c1,train,2
COc1cc(OC)cc(C2C(c3ccc(O)cc3)c3c(OC)cc(OC)cc3C2C(OC(C)C)c2ccc(O)cc2)c1,train,1
COc1cc(OC)cc(C2C(c3ccc(O)cc3)c3c(OC)cc(OC)cc3C2C(OC)c2ccc(O)cc2)c1,train,1
COc1cc(OC)cc(C2C(c3ccc(O)cc3)c3c(OC)cc(OC)cc3C2C(OCC(C)C)c2ccc(O)cc2)c1,train,2
COc1cc(OC)cc(C2OCC3C(c4cc(OC)c(OC)c(OC)c4)OCC23)c1,test,58
COc1cc(OC)cc(C2c3c(C)n[nH]c3OC(=N)C2C#N)c1,train,6
COc1cc(OC)cc(C2c3cc(C=Cc4c(Br)c(O)cc(O)c4Br)ccc3OC2c2ccc(O)cc2)c1,train,1
COc1cc(OC)cc(C2c3cc(C=Cc4c(Cl)c(O)cc(O)c4Cl)ccc3OC2c2ccc(O)cc2)c1,train,1
COc1cc(OC)cc(C2c3cc(C=Cc4cc(O)c(Cl)c(O)c4)ccc3OC2c2ccc(O)cc2)c1,train,1
COc1cc(OC)cc(C2c3cc(C=Cc4cc(O)c(I)c(O)c4)ccc3OC2c2ccc(O)cc2)c1,train,1
COc1cc(OC)cc(C2c3cc(C=Cc4cc(O)cc(O)c4)ccc3OC2c2ccc(O)cc2)c1,train,2
COc1cc(OC)cc(C2c3cc(C=Cc4cc(O)cc(O)c4Br)ccc3OC2c2ccc(O)cc2)c1,train,1
COc1cc(OC)cc(C2c3cc(C=Cc4cc(O)cc(O)c4Cl)ccc3OC2c2ccc(O)cc2)c1,train,1
COc1cc(OC)cc(C2c3cc(C=Cc4cc(O)cc(O)c4I)ccc3OC2c2ccc(O)cc2)c1,train,1
COc1cc(OC)cc(C2c3cc(C=Cc4cc(OC)c(Br)c(OC)c4)ccc3OC2c2ccc(O)cc2)c1,train,1
COc1cc(OC)cc(C2c3cc(C=Cc4cc(OC)c(I)c(OC)c4)ccc3OC2c2ccc(O)cc2)c1,test,1
COc1cc(OC)cc(C2c3cc(C=Cc4cc(OC)cc(OC)c4Br)ccc3OC2c2ccc(O)cc2)c1,train,1
COc1cc(OC)cc(C2c3cc(C=Cc4cc(OC)cc(OC)c4Cl)ccc3OC2c2ccc(O)cc2)c1,train,1
COc1cc(OC)cc(C2c3cc(C=Cc4cc(OC)cc(OC)c4I)ccc3OC2c2ccc(O)cc2)c1,test,1
COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1,train,4
COc1cc(OC)cc(N2CCN(C(=O)Nc3nc4cc(F)ccc4nc3OC)CC2)c1,train,10
COc1cc(OC)cc(OC)c1,val,8
COc1cc(OC)n2nc(NS(=O)(=O)c3c(C(F)(F)F)ccnc3OC)nc2n1,train,15
COc1cc(OC)n2nc(S(=O)(=O)Nc3c(Cl)ccc(C)c3Cl)nc2n1,train,21
COc1cc(OC)nc(N2CCN(c3cccc(C)c3)CC2)n1,train,5
COc1cc(OC)nc(NC(=O)Cc2c(Cl)cccc2Cl)n1,train,5
COc1cc(OC)nc(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)n1,train,22
COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C(=O)C2CC2)n1,train,12
COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2c(Cl)nc3ccccn23)n1,train,18
COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1,val,56
COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1,train,58
COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(F)(F)F)n1,train,27
COc1cc(OC)nc(NS(=O)(=O)c2ccc(NC(C)=O)cc2)n1,train,23
COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1,train,10
COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1,train,8
COc1cc(OC)nc(Oc2ccccc2C(=O)Oc2ccc(F)cc2Cl)n1,train,4
COc1cc(OC)nc(Sc2cccc(Cl)c2C(=O)O)n1,train,12
COc1cc(OC)nc(Sc2cccc3c2C(=O)OC3C)n1,train,5
COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2c(n1)n(C1CCCC1)c(=O)n2C,train,6
COc1cc(OC2OC(CO)C(O)C(O)C2O)c(CCC(=O)OCC2OC(Oc3cc(OC)c(C4OC(=O)C(C)(O)C4O)cc3CCC(=O)O)C(O)C(O)C2O)cc1C1OC(=O)C(C)(O)C1O,train,26
COc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1,test,17
COc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(=O)c(-c3ccc(O)cc3)coc2c1,train,16
COc1cc(OC2OC(CO)C(O)C(O)C2O)cc(OC)c1OC,train,22
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,36
COc1cc(OC2OC(CO)C(O)C(O)C2O)cc2cc(C)c(C(C)=O)c(O)c12,val,126
COc1cc(OC2OC(CO)C(O)C(O)C2O)cc2occ(-c3ccc(O)cc3)c(=O)c12,train,25
COc1cc(OC2OC(COC3OC(CO)C(O)C(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)C3O)C(O)C(O)C2O)c2c(O)c3c(=O)cc(C)oc3cc2c1,train,11
COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1,val,37
COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)cc(OC)c1O,train,19
COc1cc(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)cc(OC)c1OC,train,29
COc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c2c(-c3ccc(O)c(O)c3)cc(=O)oc2c1,test,21
COc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c2c(=O)c3c(OC)c(OC)ccc3oc2c1,train,1
COc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc(OC)c1OC,train,33
COc1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)ccc1O,train,10
COc1cc(OC2OC(COC3OCC(O)C(O)C3OC(=O)C=Cc3cc(OC)c(O)c(OC)c3)C(O)C(O)C2O)c2c(=O)c3c(O)c(OC)ccc3oc2c1,train,1
COc1cc(OCc2cccc(-c3ccccc3)c2C)cc(OC)c1CN1CCCCC1C(=O)O,val,5
COc1cc(Oc2c(C)c(Cl)c(OC)c(Cl)c2OC)c2c(c1Cl)COC2=O,train,1
COc1cc(Oc2c(O)c(C)c(OC)c(C(C)=O)c2O)c(C(C)=O)c(O)c1C,train,1
COc1cc(Oc2ccnc3cc(OC)c(OC)cc23)ccc1NC(=O)NC(C)c1nccs1,train,18
COc1cc(S(=O)(=O)N2CCCN(S(=O)(=O)c3cc(OC)c(C)cc3C)CC2)c(C)cc1C,train,5
COc1cc(S(=O)(=O)NC(C)c2ccc(-n3ccnc3)cc2)c(OC)cc1C,train,10
COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N,train,6
COc1cc(S(=O)(=O)O)ccc1O,train,6
COc1cc(S(C)(=O)=O)ccc1Nc1nc2ccc(-c3ccc(NC(=O)C(C)c4ccc(F)cc4)cc3)cn2n1,train,15
COc1cc(SC(C)C)c(OC)cc1CCN,train,1
COc1cc([N+](=O)[O-])ccc1-[n+]1nc(-c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)nn1-c1ccc([N+](=O)[O-])cc1,train,5
COc1cc([N+](=O)[O-])ccc1N,val,2
COc1cc([N+](=O)[O-])ccc1NC(=O)C(CCCN=C(N)N)NC(=O)C1CCCN1C(=O)C1CCC(=O)N1,val,9
COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CC(CN2CCN(c3ccccn3)CC2)C(c2cccc(F)c2)C1,train,7
COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC,train,38
COc1cc2[nH]c(=O)c(C(=O)NCc3cccnc3)c(O)c2cc1OC,test,4
COc1cc2[nH]c(=O)c3c(C)nc(C)c(C(=O)O)c3c2cc1OC,train,15
COc1cc2[nH]c(C(=O)O)cc2cc1O,train,1
COc1cc2[nH]c(C)c(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)c(=O)c2cc1Cl,train,7
COc1cc2[nH]c(CSCC(=O)NC(C(=O)O)C(C)C)nc(=O)c2cc1OC,train,10
COc1cc2[nH]c3c(c2cc1OC)CCN1CC2CCC(=O)CC2CC31,train,1
COc1cc2[nH]c3ccccc3c2cc1C,train,1
COc1cc2[nH]ccc2cc1OCc1ccccc1,train,4
COc1cc2c(-c3ccccc3)c(C)oc2cc1C=NNC(N)=S,train,5
COc1cc2c(-c3cnn4cc(N5CCC(N6CCN(C)CC6)CC5)cnc34)ccnc2cc1F,test,10
COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O,test,92
COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1OC1OC(CO)C(O)C(O)C1O,train,122
COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1OC1OC(COC(=O)CC(=O)O)C(O)C(O)C1O,train,11
COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1OC1OC(COC(C)=O)C(O)C(O)C1O,train,43
COc1cc2c(=O)c(-c3ccc4c(c3)OCO4)coc2cc1OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O,train,23
COc1cc2c(=O)c3c(O)c(C4OC(CO)C(O)C(O)C4O)c(O)cc3oc2cc1O,train,15
COc1cc2c(=O)c3c(O)c(C4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)c(O)cc3oc2cc1O,train,72
COc1cc2c(=O)c3c(O)c4c(cc3oc2c(CC=C(C)C)c1O)OC(C)(C)C=C4,train,1
COc1cc2c(=O)c3c(O)c4c(cc3oc2cc1O)OC(C)(CCC=C(C)C)C=C4,train,1
COc1cc2c(=O)c3c(O)cc(O)cc3oc2cc1O,train,1
COc1cc2c(=O)c3c(OC)cccc3oc2c(O)c1OC,train,1
COc1cc2c(=O)c3cc(O)ccc3oc2c(O)c1OC,val,1
COc1cc2c(=O)c3cc(O)ccc3oc2c(OC)c1OC,train,1
COc1cc2c(=O)c3ccc(O)cc3oc2c(OC)c1OC,train,1
COc1cc2c(=O)c3ccccc3oc2c(O)c1OC,train,1
COc1cc2c(=O)cc3c4c(cc5c(c4c2cc1OC)OCO5)CCN3C,train,2
COc1cc2c(=O)n(-c3ccccc3)c(SCC(=O)N3CCCC3)nc2c(OC)c1OC,train,3
COc1cc2c(C(=O)c3ccccc3)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C,val,5
COc1cc2c(C)c(CC(=O)N3CCOCC3)c(=O)oc2c(C=O)c1O,train,10
COc1cc2c(C)c3c(cc2c2cc(O)c(C)cc12)OC1c2c(cc(O)c4cc(C)c(O)cc24)C(C)(C)C(=O)C1(OC)O3,train,2
COc1cc2c(C)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C,test,2
COc1cc2c(C=O)c3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C,train,7
COc1cc2c(CCNC(C)=O)c[nH]c2cc1O,train,22
COc1cc2c(CCNC(C)=O)c[nH]c2cc1OS(=O)(=O)O,train,3
COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,train,11
COc1cc2c(NC3CCN(C(C)C)CC3)nc(C3CCCCC3)nc2cc1OCCCN1CCCC1,train,5
COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCC(F)(F)CC3)nc2cc1OCCCN1CCCC1,train,9
COc1cc2c(NC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1,train,4
COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C,train,5
COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCOCCN(C)C,train,4
COc1cc2c(NC3CCN(C4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1,train,2
COc1cc2c(NC3CCN(CC4CCCCC4)CC3)nc(N3CCCN(C(C)C)CC3)nc2cc1OCCCN1CCCCC1,train,3
COc1cc2c(NCC3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1,val,4
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,train,8
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1,val,13
COc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OCC1CC2CN(C)CC2C1,train,5
COc1cc2c(Nc3ccc(NC(=O)c4ccccc4)cc3)ncnc2cc1OCCCN1CCOCC1,train,10
COc1cc2c(OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,train,50
COc1cc2c(OC)cnc3c2c(c1OC)-c1ccccc1C3=O,train,1
COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCCCN1CCOCC1,test,12
COc1cc2c(Oc3ccc4[nH]c(C)cc4c3F)ncnc2cc1OCCCN1CCCC1,train,3
COc1cc2c(c(C(=O)O)c1)Oc1c(C=O)c(O)cc(C)c1C(=O)O2,train,1
COc1cc2c(c(C)c1Cl)C(=O)Oc1c(Cl)c(OC)c(Cl)c(C)c1O2,test,3
COc1cc2c(c(C)c1Cl)Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2,train,1
COc1cc2c(c(C)c1Cl)Oc1c(Cl)c(O)c(Cl)c(C)c1C(=O)O2,train,4
COc1cc2c(c(C)c1Cl)Oc1cc(O)c(Cl)c(C)c1C(=O)O2,train,1
COc1cc2c(c(C)c1Cl)Oc1cc(OC)c(Cl)c(C)c1C(=O)O2,train,2
COc1cc2c(c(NC(=O)C=Cc3ccccc3Cl)c1OC)C(=O)OC2,train,3
COc1cc2c(c(NC(=O)CCC3CCCCC3)c1OC)C(=O)OC2,train,2
COc1cc2c(c(NC(=O)c3ccoc3C)c1OC)C(=O)OC2,train,3
COc1cc2c(c(NC(=O)c3nn(-c4ccccc4)nc3C)c1OC)C(=O)OC2,train,3
COc1cc2c(c(O)c1C(=O)O)C(=O)OCC2,train,5
COc1cc2c(c(O)c1C(O)CO)C(=O)CCC2O,val,1
COc1cc2c(c(O)c1C)C(=O)CC(c1ccc(O)cc1)O2,train,2
COc1cc2c(c(O)c1CO)C(=O)CCC2O,train,9
COc1cc2c(c(O)c1COC(=O)c1c(C)cc(O)c(C)c1O)C(=O)OC2O,test,1
COc1cc2c(c(O)c1Cl)C(=O)OC(C)C2,train,1
COc1cc2c(c(O)c1Cl)C(=O)OC(C)C2O,train,16
COc1cc2c(c(O)c1Cl)C(=O)c1c(O)cc(C)cc1C2=O,train,2
COc1cc2c(c(O)c1O)C1(C)Oc3c(O)c(OC)cc(C=O)c3C(C)(O1)C2=O,train,3
COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)(O)C(C)C2,test,39
COc1cc2c(c(O)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)C(C)C2,train,62
COc1cc2c(c(O)c1OC)OCC1c3cc(O)c(OC)c(OC)c3OC21,train,17
COc1cc2c(c(O)c1OC)c(=O)c1cccc(O)c1n2C,train,10
COc1cc2c(c(O)c1OC)c(=O)c1ccccc1n2C,train,86
COc1cc2c(c(O)c1OCC=C(C)CCC=C(C)CCC=C(C)C)CN(C(CCC(=O)O)C(=O)O)C2=O,train,13
COc1cc2c(c(OC)c1)-c1c3c(cc4c1C(C2)NCC4)OCO3,train,1
COc1cc2c(c(OC)c1)-c1cc(OC)c(OC)cc1CC2,train,4
COc1cc2c(c(OC)c1C(C)CC(O)c1c(OC)cc3c(c1OC)C=CC(C)(C)O3)C=CC(C)(C)O2,train,1
COc1cc2c(c(OC)c1C(C)c1c(O)c3c(c(C(C)=O)c1O)OC(C)(C)C=C3)C=CC(C)(C)O2,train,1
COc1cc2c(c(OC)c1C(C)c1c(OC)cc3c(c1OC)C=CC(C)(C)O3)C=CC(C)(C)O2,train,2
COc1cc2c(c(OC)c1CC=C(C)C)CC(c1ccc(O)c(CC=C(C)C)c1O)CO2,train,14
COc1cc2c(c(OC)c1CC=C(C)C)CC(c1ccc(O)cc1O)CO2,val,54
COc1cc2c(c(OC)c1O)c(=O)c1ccccc1n2C,train,8
COc1cc2c(c(OC)c1OC)-c1c(cc(O)c(OC)c1OC)CC(C)C(C)(O)C2OC(=O)c1ccccc1,train,48
COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)(O)C(C)C2,val,98
COc1cc2c(c(OC)c1OC)-c1c(cc(OC)c(OC)c1OC)CC(C)C(C)C2,val,72
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C(OC(=O)c1ccccc1)C(C)(O)C(C)C2,test,36
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)(O)C2,test,67
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)(O)C2OC(=O)c1ccccc1,train,151
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)C2,test,51
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)C2O,train,42
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)C2OC(=O)c1ccccc1,val,45
COc1cc2c(c(OC)c1OC)-c1c3cc4c(c1OCC(C)C(C)(O)C(=O)OC2C(C)(O)C(C)C3)OCO4,train,64
COc1cc2c(c(OC)c1OC)-c1cc3c(cc1C(OC(C)=O)C1COC(=O)C1C2)OCO3,train,14
COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)N3CCSCC3)C(C)C)c(=O)cc1C(NC(C)=O)CC2,train,45
COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)N3CCc4[nH]c5c(Br)cccc5c4C3)C(C)C)c(=O)cc1C(NC(C)=O)CC2,train,55
COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)C(C)C)c(=O)cc1C(NC(C)=O)CC2,train,63
COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)NCc3ccco3)C(C)C)c(=O)cc1C(NC(C)=O)CC2,val,55
COc1cc2c(c(OC)c1OC)-c1ccc(NC(C(=O)O)C(C)C)c(=O)cc1C(NC(C)=O)CC2,train,8
COc1cc2c(c(OC)c1OC)-c1ccc(NC(C)C(=O)N3CCc4c([nH]c5ccccc45)C3)c(=O)cc1C(NC(C)=O)CC2,train,45
COc1cc2c(c(OC)c1OC)-c1ccc(NC(CC(C)C)C(=O)N3CCCN(S(=O)(=O)N4CCCCC4)CC3)c(=O)cc1C(NC(C)=O)CC2,train,57
COc1cc2c(c(OC)c1OC)-c1ccc(NC(CC(C)C)C(=O)N3CCN(Cc4nc(=O)c5ccccc5[nH]4)CC3)c(=O)cc1C(NC(C)=O)CC2,train,56
COc1cc2c(c(OC)c1OC)-c1ccc(NC(CC(C)C)C(=O)Nc3ccc4[nH]c(CC(C)C)nc4c3)c(=O)cc1C(NC(C)=O)CC2,train,49
COc1cc2c(c(OC)c1OC)-c1ccc(NC(CC(C)C)C(=O)Nc3cccc(-c4n[nH]c(C(C)C)n4)c3)c(=O)cc1C(NC(C)=O)CC2,train,48
COc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)N3CC4CC(C3)c3cccc(=O)n3C4)c(=O)cc1C(NC(C)=O)CC2,train,43
COc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)N3CCCC3c3nc4ccccc4s3)c(=O)cc1C(NC(C)=O)CC2,test,48
COc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)N3CCCN(S(=O)(=O)N4CCCC4)CC3)c(=O)cc1C(NC(C)=O)CC2,train,59
COc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)N3CCCN(S(=O)(=O)N4CCCCC4)CC3)c(=O)cc1C(NC(C)=O)CC2,train,62
COc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)cc1C(NC(C)=O)CC2,train,50
COc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)NC(C)C)c(=O)cc1C(NC(C)=O)CC2,train,45
COc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)NCCN3CCCC3=O)c(=O)cc1C(NC(C)=O)CC2,train,58
COc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)NCCn3c(=O)c(=O)[nH]c4ccccc43)c(=O)cc1C(NC(C)=O)CC2,train,40
COc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)NCCn3cnc4ccccc43)c(=O)cc1C(NC(C)=O)CC2,test,37
COc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)Nc3n[nH]c(C(C)C)n3)c(=O)cc1C(NC(C)=O)CC2,train,55
COc1cc2c(c(OC)c1OC)-c1ccc(NC(CCSC)C(=O)Nc3nc4ccccc4s3)c(=O)cc1C(NC(C)=O)CC2,train,57
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)N3CCC(NC(=O)OC(C)(C)C)CC3)c(=O)cc1C(NC(C)=O)CC2,train,49
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)NCc3ccc4c(c3)OCO4)c(=O)cc1C(NC(C)=O)CC2,test,45
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3cccc(N4CCCCS4(=O)=O)c3)c(=O)cc1C(NC(C)=O)CC2,train,47
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3cccc(SC)c3)c(=O)cc1C(NC(C)=O)CC2,train,55
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3CCc4[nH]c5c(Br)cccc5c4C3)c(=O)cc1C(NC(C)=O)CC2,train,56
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3ccc4ncn(CCC(C)C)c(=O)c4c3)c(=O)cc1C(NC(C)=O)CC2,train,35
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)Nc3nc4c(s3)CCC4)c(=O)cc1C(NC(C)=O)CC2,test,52
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCCNc3ccc4c(cc3=O)C(NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)c(=O)cc1C(NC(C)=O)CC2,val,60
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(N(C)Cc1ccccc1O)CC2,val,19
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,train,108
COc1cc2c(c(OC)c1OC)OCC(c1cc(O)c(OC)c(OC)c1O)=C2,train,37
COc1cc2c(c(OC)c1OC)OCC1c3cc(O)c(OC)c(OC)c3OC21,val,7
COc1cc2c(c3c1C(=O)CC(C)O3)CCO2,train,29
COc1cc2c(c3c1C(=O)CC(c1ccccc1)O3)C1C(O2)C1(C)C,train,26
COc1cc2c(c3c1C(=O)CC(c1ccccc1)O3)C=CC(C)(C)O2,train,11
COc1cc2c(c3oc(-c4ccccc4)cc(=O)c13)C=CC(C)(C)O2,train,20
COc1cc2c(c3oc(=O)c(CC(=O)NC(C)C)c(C)c13)CCC(C)(C)O2,train,14
COc1cc2c(c3oc(=O)c(CC(=O)Nc4ccccn4)c(C)c13)CCC(C)(C)O2,train,33
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1(O)C=COC1O2,train,6
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1C=COC1O2,train,21
COc1cc2c(c3oc(=O)c4c(c13)CCC4=O)C1CCOC1O2,train,9
COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)C1C=COC1O2,val,13
COc1cc2c(c3oc(=O)c4c(c13)CCOC4=O)C1CCOC1O2,train,9
COc1cc2c(c3oc4c(O)ccc(O)c4c(=O)c13)C1C=COC1O2,train,1
COc1cc2c(c3oc4cccc(O)c4c(=O)c13)C1C=COC1O2,train,26
COc1cc2c(c3oc4cccc(O)c4c(=O)c13)C1OC=CC1O2,train,1
COc1cc2c(c3oc4ccccc4c(=O)c13)C1C=COC1O2,train,1
COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cc(C4CC4)nn3C)c12,train,10
COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)c3ccccn3)c12,train,6
COc1cc2c(cc1-c1cc3cc4ccoc4cc3oc1=O)OCO2,train,22
COc1cc2c(cc1-c1coc3c4c(ccc3c1=O)OC(C)(C)C=C4)OCO2,val,3
COc1cc2c(cc1-c1coc3cc(OC4OC(CO)C(O)C(O)C4O)ccc3c1=O)OCO2,train,21
COc1cc2c(cc1C(C)=O)C=CC(C)(C)O2,test,12
COc1cc2c(cc1C(C)C1=COCC3C1CC1c4c(c5ccccc5n4C)CC3N1C)c1c(n2C)C2CC3C(C(C)=O)=COCC3C(C1)N2C,train,1
COc1cc2c(cc1C(C)C1C(O)OCC3C1CC1c4c(c5ccccc5n4C)CC3N1C)c1c(n2C)C2CC3C(C(C)=O)=COCC3C(C1)N2C,train,1
COc1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2,train,1
COc1cc2c(cc1CC(C(C)=O)C1CC3c4c(c5ccccc5n4C)CC(C1CO)N3C)c1c(n2C)C2CC3C(C(C)=O)=COCC3C(C1)N2C,val,1
COc1cc2c(cc1CC1C3CC4c5c(c6ccccc6n5C)CC(C3COC1(C)O)N4C)c1c(n2C)C2CC3C(C(C)=O)=COCC3C(C1)N2C,train,1
COc1cc2c(cc1CC=C(C)C)C(=O)CC(c1ccc(O)cc1)O2,train,91
COc1cc2c(cc1CCCCCCCC=CCC(=O)O)CCN(C)C2=O,val,1
COc1cc2c(cc1Cc1cccc(Cl)c1F)c(=O)c(C(=O)O)cn2C(CO)C(C)C,train,19
COc1cc2c(cc1F)C(c1ccccc1Cl)=Nc1c(C)n[nH]c1N2,train,4
COc1cc2c(cc1I)ncc1[nH]c(=O)n(C(C)c3ccccn3)c12,train,8
COc1cc2c(cc1N1CC(C)NC(C)C1)N(C(=O)c1ccc(-c3ccc(-c4noc(C)n4)cc3C)cc1)CC2,train,4
COc1cc2c(cc1NC(=O)CC(C)=NNC(=O)C(C)C)oc1ccccc12,train,10
COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C,train,11
COc1cc2c(cc1O)-c1c(OC)c(O)cc3c1C(C2)NCC3,train,20
COc1cc2c(cc1O)-c1cc3cc(OC)c(OC)cc3c[n+]1CC2,val,1
COc1cc2c(cc1O)-c1cc3ccc(O)c(OC)c3c[n+]1CC2,train,1
COc1cc2c(cc1O)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2,train,6
COc1cc2c(cc1O)C(=O)C(C)C(C)C2c1ccc(OC)c(OC)c1,train,55
COc1cc2c(cc1O)C(=O)N(C)CC2,train,1
COc1cc2c(cc1O)C(=O)NCC2,train,1
COc1cc2c(cc1O)C(=O)c1nccc3cc(OC)c(OC)c-2c13,train,1
COc1cc2c(cc1O)C(Cc1ccc(O)c(Oc3ccc(CC4c5cc(OC)c(OC)cc5CCN4C)cc3)c1)N(C)CC2,val,44
COc1cc2c(cc1O)C(Cc1ccc(O)cc1)N(C)CC2,train,2
COc1cc2c(cc1O)C(Cc1ccc(O)cc1)NCC2,train,3
COc1cc2c(cc1O)C(Cc1ccc(O)cc1)[N+](C)(C)CC2,val,1
COc1cc2c(cc1O)C(Cc1ccc(O)cc1)[N+](C)([O-])CC2,train,1
COc1cc2c(cc1O)C(Cc1ccc(OC3=CC4(C=CC3=O)CC3c5c(cc(OC)c(OC)c54)CCN3C)cc1)N(C)CC2,train,2
COc1cc2c(cc1O)C(Cc1ccc(Oc3c(O)c(OC)cc4c3CC3c5c(c(OC)c(OC)c(OC)c5-4)CCN3C)cc1)N(C)CC2,train,1
COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4NCCc5cc(OC)c(O)cc54)ccc3O)cc1)NCC2,train,1
COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4c5cc(O)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2,train,1
COc1cc2c(cc1O)C(Cc1ccc(Oc3cc(CC4c5cc(OC)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2,train,1
COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(C)C(C)C2,train,10
COc1cc2c(cc1O)C(c1ccc(O)c(O)c1)C(CO)C(CO)C2,train,17
COc1cc2c(cc1O)C(c1ccc(O)cc1)C(C)C(C)C2,train,10
COc1cc2c(cc1O)C(c1ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c1)C(CO)C(O)(CO)C2,train,18
COc1cc2c(cc1O)C1(C)CCC(O)C(C)(C)C1CC2=O,train,28
COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1=O)OCO4)N(C)CC2,train,18
COc1cc2c(cc1O)C1(Cc3ccc4c(c3C1O)OCO4)[N+](C)([O-])CC2,train,5
COc1cc2c(cc1O)C1(OC)Cc3ccc4c(c3C1N(C)CC2)OCO4,train,10
COc1cc2c(cc1O)C13CC(OC)C=CC1=CCN3CC2,train,1
COc1cc2c(cc1O)C1Cc3cc(O)c(O)cc3CN1CC2,train,1
COc1cc2c(cc1O)C1Cc3cc(O)c(OC)cc3C(C2)N1C,train,1
COc1cc2c(cc1O)C1Cc3cc(O)ccc3C(C)N1CC2,train,1
COc1cc2c(cc1O)C1Cc3cc(O)ccc3CN1CC2,train,1
COc1cc2c(cc1O)C1Cc3cc(OC)c(OC)cc3C(C2)N1C,train,1
COc1cc2c(cc1O)C1Cc3cc(OC)c(OC)cc3CN1CC2,train,1
COc1cc2c(cc1O)C1Cc3cc4c(cc3[N+]1(C)CC2)OCO4,train,1
COc1cc2c(cc1O)C1Cc3ccc(O)c(OC)c3CN1CC2,train,2
COc1cc2c(cc1O)C1Cc3ccc(OC)c(O)c3CN1CC2,val,2
COc1cc2c(cc1O)C1Cc3ccc(OC)c(OC)c3CN1CC2,train,61
COc1cc2c(cc1O)C1Cc3ccc(OC)c(OC)c3C[N+]1(C)CC2,train,1
COc1cc2c(cc1O)C1Cc3cccc(O)c3CN1CC2,train,1
COc1cc2c(cc1O)C=[N+](C)CC2,train,1
COc1cc2c(cc1O)CC(O)(CO)C(CO)C2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(OC)c1,train,15
COc1cc2c(cc1O)CC1NCCc3cc(O)c(OC)c-2c31,train,47
COc1cc2c(cc1O)CC1NCCc3cc(OC)c(O)c-2c31,train,64
COc1cc2c(cc1O)CC1NCCc3cc(OC)c(OC)c-2c31,train,8
COc1cc2c(cc1O)CC1NCCc3cc4c(c-2c31)OCO4,test,1
COc1cc2c(cc1O)CC1c3c(cc(O)c(OC)c3-2)CCN1C,train,51
COc1cc2c(cc1O)CC1c3c(cc(OC)c(O)c3-2)CCN1C,train,5
COc1cc2c(cc1O)CC1c3c(cc(OC)c(O)c3-2)CC[N+]1(C)C,train,1
COc1cc2c(cc1O)CC1c3c(cc(OC)c(OC)c3-2)CCN1C,train,3
COc1cc2c(cc1O)CC1c3c(cc(OC)c(OC)c3-2)CC[N+]1(C)[O-],val,11
COc1cc2c(cc1O)CC1c3c(cc4c(c3-2)OCO4)CCN1C,val,1
COc1cc2c(cc1O)CC1c3cc(O)c(OC)cc3CCN1C2,test,1
COc1cc2c(cc1O)CC1c3cc(O)c(OC)cc3CC[N+]1(C)C2,train,8
COc1cc2c(cc1O)CC1c3cc(OC)c(O)cc3CCN1C2,train,1
COc1cc2c(cc1O)CC1c3cc(OC)c(OC)cc3CCN1C2,train,1
COc1cc2c(cc1O)CCC1C2CCC2(C)C(O)CCC12,train,1
COc1cc2c(cc1O)CCN1Cc3c(ccc(O)c3OC)CC21,test,1
COc1cc2c(cc1O)CCN1Cc3c(ccc(OC)c3OC)CC21,train,43
COc1cc2c(cc1O)CCN1Cc3cc(OC)c(OC)cc3CC21,train,1
COc1cc2c(cc1O)CCNC2C,train,8
COc1cc2c(cc1O)CC[N+](C)=C2,train,1
COc1cc2c(cc1O)CC[N+]1(C)Cc3c(ccc(OC)c3O)CC21,val,1
COc1cc2c(cc1O)CC[N+]1(C)c3cc4c(cc3CC21)OCO4,train,1
COc1cc2c(cc1O)CC[n+]1cc3c(OC)c(OC)ccc3cc1-2,train,9
COc1cc2c(cc1O)CC[n+]1cc3c4c(ccc3cc1-2)OCO4,train,4
COc1cc2c(cc1O)CC[n+]1cc3cc(OC)c(OC)cc3cc1-2,train,1
COc1cc2c(cc1O)CN(C)CC2,train,1
COc1cc2c(cc1O)CN1CCc3cc(O)c(OC)cc3C1C2,train,1
COc1cc2c(cc1O)CN1CCc3cc(OC)c(O)cc3C1C2,train,1
COc1cc2c(cc1O)CN1CCc3cc(OC)c(OC)cc3C1C2,train,1
COc1cc2c(cc1O)OC(c1ccccc1)C(=O)C2O,val,24
COc1cc2c(cc1O)Oc1c(OC)ccc3c1C(C2)N(C)CC3,train,1
COc1cc2c(cc1O)[N+]1(C)CCc3cc(OC)c(OC)cc3C1C2,train,1
COc1cc2c(cc1OC(C)=O)C(=O)c1nccc3cc(OC)c(OC)c-2c13,train,1
COc1cc2c(cc1OC(C)C)C(c1ccc(Cl)cc1)N(c1ccc(N(C)CC3CCC(N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2,train,16
COc1cc2c(cc1OC)-c1[nH]nc(Nc3cccc(F)c3)c1C2,train,25
COc1cc2c(cc1OC)-c1c(C)c3ccc(OC)c(OC)c3c[n+]1CC2,train,19
COc1cc2c(cc1OC)-c1c(O)c(OC)cc3c1C(C2)N(C)CC3,train,1
COc1cc2c(cc1OC)-c1c(O)c(OC)cc3c1C(C2)NCC3,train,1
COc1cc2c(cc1OC)-c1c(O)c(OC)cc3c1C(C2)NCC3O,train,1
COc1cc2c(cc1OC)-c1c(OC)c(O)cc3c1C(C2)N(C)CC3,test,1
COc1cc2c(cc1OC)-c1c(OC)c(OC)c(C=O)c3c1C(C2)N(C)CC3,train,6
COc1cc2c(cc1OC)-c1c(OC)c(OC)c(CO)c3c1C(C2)N(C)CC3,val,5
COc1cc2c(cc1OC)-c1c(OC)c(OC)c(OC)c3c1C(C2)NCC3,train,1
COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3,train,5
COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)NCC3,train,2
COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3c1C(C2)[N+](C)(C)CC3,test,3
COc1cc2c(cc1OC)-c1c(OC)c(OC)cc3ccnc(c13)C2=O,train,5
COc1cc2c(cc1OC)-c1c(oc3c4c(ccc3c1=O)OC(C(C)C)C4)CO2,train,7
COc1cc2c(cc1OC)-c1c(oc3cc(O)cc(O)c3c1=O)CO2,val,1
COc1cc2c(cc1OC)-c1c3c(cc4c1C(C2)N(C)CC4)OCO3,test,3
COc1cc2c(cc1OC)-c1c3c(cc4c1C(C2)N(C=O)CC4)OCO3,val,1
COc1cc2c(cc1OC)-c1c3c(cc4c1C(C2)NCC4)OCO3,train,1
COc1cc2c(cc1OC)-c1c3c(cc4c1C(OC2)N(C)CC4)OCO3,train,1
COc1cc2c(cc1OC)-c1c3c(cc4ccnc(c14)C2=O)OCO3,train,1
COc1cc2c(cc1OC)-c1cc3cc(OC)c(OC)cc3c[n+]1CC2,train,1
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c(=O)n1CC2,train,1
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2,train,19
COc1cc2c(cc1OC)-c1cc3ccc4c(c3c(=O)n1CC2)OCO4,train,8
COc1cc2c(cc1OC)-c1cc3ccc4c(c3c[n+]1CC2)OCO4,train,9
COc1cc2c(cc1OC)-c1cc3nc4ccccc4nc3n1C(C)(C)C2,train,4
COc1cc2c(cc1OC)C(=Cc1ccc(OC)c(OC)c1O)N(C=O)CC2,train,1
COc1cc2c(cc1OC)C(=Cc1ccc3c(c1)OCO3)C(=O)OC2,train,2
COc1cc2c(cc1OC)C(=Nc1ccc(I)cc1)NC1(CCCC1)C2,train,4
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2,test,24
COc1cc2c(cc1OC)C(=O)C(CC1CCNCC1)C2,train,5
COc1cc2c(cc1OC)C(=O)Cc1ccc3c(c1CN(C)CC2)OCO3,train,5
COc1cc2c(cc1OC)C(=O)N(C)C(=O)C2=O,train,3
COc1cc2c(cc1OC)C(=O)N(C)CC2,train,4
COc1cc2c(cc1OC)C(=O)N(Cc1ccccc1)C(=O)C2=O,train,4
COc1cc2c(cc1OC)C(=O)NCC2,train,1
COc1cc2c(cc1OC)C(=O)OC2,test,25
COc1cc2c(cc1OC)C(C#N)N(C(=O)c1ccccc1)N=C2,train,5
COc1cc2c(cc1OC)C(C)=NCC2,train,10
COc1cc2c(cc1OC)C(C)N(CCc1ccc(Cl)cc1)CC2,train,5
COc1cc2c(cc1OC)C(C)N(Cc1ccc3c(c1)OCO3)CC2,test,1
COc1cc2c(cc1OC)C(C)N(S(=O)(=O)c1ccc3c(c1)OCCOCCOc1cc(S(=O)(=O)N4CCc5cc(OC)c(OC)cc5C4C)ccc1OCCOCCO3)CC2,train,59
COc1cc2c(cc1OC)C(C)NCC2,test,15
COc1cc2c(cc1OC)C(CC(C)C)=NCC2,train,2
COc1cc2c(cc1OC)C(CCCO)NCC2,train,2
COc1cc2c(cc1OC)C(Cc1ccc(O)c(Oc3cc4c(cc3OC)CCN(C)C4Cc3ccc(O)cc3)c1)N(C)CC2,train,93
COc1cc2c(cc1OC)C(Cc1ccc(O)cc1)N(C)CC2,train,8
COc1cc2c(cc1OC)C(Cc1ccc(Oc3cc(CC4c5cc(OC)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2,train,29
COc1cc2c(cc1OC)C(Cc1ccccc1)NCC2,train,2
COc1cc2c(cc1OC)C(NC(=O)CCCn1cccn1)CC2,train,5
COc1cc2c(cc1OC)C(O)C1c3c(cc4c(c3-2)OCO4)CCN1C,val,1
COc1cc2c(cc1OC)C(O)C1c3c(cc4c(c3-2)OCO4)CC[N+]1(C)[O-],train,2
COc1cc2c(cc1OC)C(c1cc(OC)c(O)c(OC)c1)CC(=O)N2,train,3
COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)NC(C)C(=O)NCc1ccccn1)CC2,val,16
COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)NC(Cc1ccccc1)C(=O)O)CC2,train,9
COc1cc2c(cc1OC)C(c1ccc(N(C)C)cc1)NCC2,train,2
COc1cc2c(cc1OC)C(c1ccc(N)cc1)=NNC(=O)C2,train,4
COc1cc2c(cc1OC)C(c1cccc(I)c1)NCC2,test,2
COc1cc2c(cc1OC)C(c1ccccc1)=NCC2,test,4
COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)NC(Cc1ccccc1)C(=O)O)CC2,train,9
COc1cc2c(cc1OC)C(c1ccccc1)NCC2,test,2
COc1cc2c(cc1OC)C(c1ccccc1[N+](=O)[O-])OCC2,train,2
COc1cc2c(cc1OC)C1(C)N(CC2)C(=O)OC1(C)C,val,3
COc1cc2c(cc1OC)C1(O)C(=O)c3c(O)cc(O)c(CC=C(C)C)c3OC1CO2,train,22
COc1cc2c(cc1OC)C1(O)C(=O)c3c(O)cc4c(c3OC1CO2)C=CC(C)(C)O4,val,3
COc1cc2c(cc1OC)C1(O)C(=O)c3ccc(O)c(C(=O)O)c3OC1CO2,val,1
COc1cc2c(cc1OC)C1(O)C(=O)c3ccc4c(c3OC1CO2)C=CC(C)(C)O4,val,19
COc1cc2c(cc1OC)C1(O)C(=O)c3ccc4c(c3OC1CO2)CC(C(C)(C)O)O4,train,20
COc1cc2c(cc1OC)C13CC(OC)C(=O)C=C1CCN3CC2,train,1
COc1cc2c(cc1OC)C13CCN(C)CC45OC4COC4CC(=O)N2C1C4C5CC3=O,val,2
COc1cc2c(cc1OC)C13CCN(C)CC4=CCOC5CC(=O)N2C1C5C4CC3=O,train,2
COc1cc2c(cc1OC)C13CCN4C(=O)C(=O)C(CC41)C1C(OCC(=O)O)CC(=O)N2C13,train,4
COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43,train,118
COc1cc2c(cc1OC)C1=CC(=O)C(CC(C)C)CN1CC2,train,4
COc1cc2c(cc1OC)C1=Cc3ccc(OC)c(OC)c3CN1CC2,train,31
COc1cc2c(cc1OC)C1=NNC(O)(C(F)(F)C(F)(F)C(F)(F)F)N1C(C)(C)C2,test,6
COc1cc2c(cc1OC)C1C(=O)c3ccc(OC)c(CC=C(C)C)c3OC1CO2,train,16
COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)C=CC(C)(C)O4,val,13
COc1cc2c(cc1OC)C1C(=O)c3ccc4c(c3OC1CO2)CC(C(C)C)O4,train,12
COc1cc2c(cc1OC)C1C(=O)c3ccc4oc(C(C)C)cc4c3OC1CO2,val,12
COc1cc2c(cc1OC)C1C(C)c3ccc(OC)c(OC)c3CN1CC2,test,114
COc1cc2c(cc1OC)C1C(O)C(OC)C=C3CCN(C2)C31,train,6
COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2,test,15
COc1cc2c(cc1OC)C1CC(O)C(CC(C)C)CN1CC2,train,5
COc1cc2c(cc1OC)C1CC(OC(=O)C(N)C(C)C)C(CC(C)C)CN1CC2,train,5
COc1cc2c(cc1OC)C1CCCCC1OC2c1cccc(NS(C)(=O)=O)c1,test,10
COc1cc2c(cc1OC)C1Cc3cc(OC)c(OC)cc3C(C2)N1C,train,1
COc1cc2c(cc1OC)C1Cc3ccc(O)c(OC)c3CN1CC2,train,2
COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2,train,24
COc1cc2c(cc1OC)C1Oc3c(cc(OC)c(OC)c3OC)C1CO2,train,24
COc1cc2c(cc1OC)CC(=O)N(CCC(=O)NC(c1nc3ccccc3[nH]1)C(C)C)C=C2,train,19
COc1cc2c(cc1OC)CC(=O)N(CCCN(C)CC1Cc3cc(OC)c(OC)cc31)CC2,train,8
COc1cc2c(cc1OC)CC(=O)NC2,train,4
COc1cc2c(cc1OC)CC(=O)NC=C2,val,1
COc1cc2c(cc1OC)CC(C)(C)N(C)C(C(=O)c1ccc3c(c1)OCC(=O)N3)=C2,train,34
COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(Br)cc1)=C2,val,62
COc1cc2c(cc1OC)CCN(C)C(C(=O)c1ccc(Cl)cc1)=C2,train,42
COc1cc2c(cc1OC)CN(C(=O)C(CCSC)Nc1ccc3c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-3)C(C(N)=O)C2,train,39
COc1cc2c(cc1OC)CN(C(=O)C(NCc1ccncc1)C(C)(C)C)CC2,train,4
COc1cc2c(cc1OC)CN(C(=O)C=Cc1c(-c3ccccc3)n(C)c3ncccc13)CC2,val,5
COc1cc2c(cc1OC)CN(C(=O)CCc1c[nH]c3ccccc13)C(C(=O)O)C2,train,10
COc1cc2c(cc1OC)CN(C(=O)CSc1nc(C)cc(C(F)(F)F)c1C#N)CC2,train,9
COc1cc2c(cc1OC)CN(C(=O)CSc1nc3c(c(-c4ccccc4)c1C#N)CCC3)CC2,val,3
COc1cc2c(cc1OC)CN(C(=O)NC(CC(C)C)C(=O)O)CC2,train,10
COc1cc2c(cc1OC)CN(C(=O)c1c(Sc3c(Cl)cccc3Cl)cc(C(F)(F)F)[nH]c1=O)C2,train,10
COc1cc2c(cc1OC)CN(C(=O)c1ccc3[nH]c(C)c(C)c3c1)CC2,train,1
COc1cc2c(cc1OC)CN(C(=O)c1sc3nc(C4CC4)cc(C(F)(F)F)c3c1N)CC2,train,3
COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnc(-c4cc(OC)c(OC)cc4NC(=O)c4cc(=O)c5ccccc5o4)n3)cc1)CC2,train,9
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc(OC)c(OC)cc3NC(=O)c3cnc4ccccc4c3)cc1)CC2,train,17
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4c(=O)c5cccc(OC)c5[nH]c34)cc1)CC2,train,19
COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(OC)c(N3CCN(C(=O)c4ccc(F)cc4C(F)(F)F)CC3)c1)CC2,train,6
COc1cc2c(cc1OC)CN(c1nccn3nc(C4CC4)cc13)CC2,train,5
COc1cc2c(cc1OC)CN1CCc3ccc(OC)c(O)c3C1C2,test,1
COc1cc2c(cc1OC)CNCC2,train,1
COc1cc2c(cc1OC)Cc1cc(OC)c(OC)cc1Cc1cc(OC)c(OC)cc1C2,train,22
COc1cc2c(cc1OC)N1C(=O)CC34C=CCN5CCC2C(CC3)C514,val,22
COc1cc2c(cc1OC)N1C(=O)CC34C=CC[N+]5([O-])CCC2C(CC3)C145,train,8
COc1cc2c(cc1OC)OC(C)(C)C=C2,train,31
COc1cc2c(cc1OC)Oc1c(O)ccc3c1C(C2)N(C)CC3,train,2
COc1cc2c(cc1OCCCN1CCCC1)N=C(N)C21CCC1,train,7
COc1cc2c(cc1[O-])CC[N+]1=C2C2c3ccc(OC)c(OC)c3C1CC2c1cc(OC)c(OC)cc1OC,train,1
COc1cc2c(ccc3c4cc(OC)c(OC)cc4c[n+](C)c23)cc1O,train,1
COc1cc2c(oc(=O)c3cc(C)cc(OC)c32)c2c(C3OC(C)C(O)C(C)(O)C3O)ccc(O)c12,train,8
COc1cc2c3c(c(-c4c5c6c(cc(OC)c(OC)c6c6ccccc46)CCN5C)c4ccccc4c3c1OC)N(C)CC2,test,1
COc1cc2c3c(c(-c4c5c6c(cc(OC)c(OC)c6c6ccccc46)CCN5C)c4ccccc4c3c1OC)NCC2,train,1
COc1cc2c3c(c1O)-c1c(ccc(OC)c1OC)CC3N(C)CC2,train,58
COc1cc2c3c(c1O)-c1cc(O)ccc1CC3NCC2,train,1
COc1cc2c3c(c1O)-c1cc4c(cc1CC3N(C)CC2)OCO4,train,1
COc1cc2c3c(c1O)-c1ccccc1CC3N(C)CC2,train,1
COc1cc2c3c(c1O)-c1ccccc1CC3NCC2,train,1
COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)CC3N(C)CC2,train,2
COc1cc2c3c(c1O)C1(C=CC(=O)C=C1)CC3NCC2,train,1
COc1cc2c3c(c1O)Oc1ccc(cc1)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CCN1C,train,2
COc1cc2c3c(c1O)Oc1ccc(cc1)CC1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)CC3N(C)CC2)CCN1C,train,1
COc1cc2c3c(c1OC)-c1c(ccc(O)c1OC)CC3N(C)CC2,train,8
COc1cc2c3c(c1OC)-c1c(ccc(O)c1OC)CC3NCC2,train,7
COc1cc2c3c(c1OC)-c1cc4c(cc1CC3N(C)CC2)OCO4,val,6
COc1cc2c3c(c1OC)-c1cc4c(cc1CC3NCC2)OCO4,train,1
COc1cc2c3c(c1OC)-c1ccccc1C(O)C3NCC2,train,1
COc1cc2c3c(c1OC)-c1ccccc1CC3N(C)CC2,train,24
COc1cc2c3c(c1OC)-c1ccccc1CC3NCC2,train,45
COc1cc2c3c(c1OC)C1(C=CC(=O)C=C1)CC3NCC2,train,2
COc1cc2c3c(c1OC)Oc1ccc(cc1)CC1c4c(cc(OC)c(OC)c4Oc4ccc(cc4)CC3N(C)CC2)CCN1C,train,3
COc1cc2c3c(c1OC)Oc1ccc(cc1)CC1c4c(cc(OC)c5c4Oc4ccc(cc4CO5)CC3N(C)CC2)CCN1C,train,1
COc1cc2c3c(c4ccc(O)cc4c2cc1OC)CN1CCCC1C3,train,1
COc1cc2c3c(cc(O)c2cc1C)C(C)(C)C(=O)C1(OC)Oc2c(cc4c(cc(OC)c5cc(C)c(O)cc54)c2C)OC31,val,1
COc1cc2c3c(cc(O)c2cc1C)C(C)(C)C(=O)C1(OC)Oc2c(cc4c(cc(OC)c5cc(C)c(OC)cc54)c2C)OC31,train,2
COc1cc2c3c(cc4ccccc4c3c1O)NC2=O,train,11
COc1cc2c3c(cc4ccccc4c3c1OC)N(C)CC2,train,9
COc1cc2c3c(ccnc3c1OC)N=CC2,train,32
COc1cc2c3c4c1Oc1cc5c(cc1O4)C(=NCC5)Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2,val,1
COc1cc2c3c4c1Oc1cc5c(cc1O4)C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC5,train,1
COc1cc2c3c4c1Oc1cc5c(cc1O4)C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)NCC5,train,2
COc1cc2c3cc1OCC(C)=CCCC(C)=CCCC(C)(C=C3)O2,test,1
COc1cc2c3cc1OCc1c(O)c(OC)cc4c1C(Cc1ccc(cc1)Oc1cc(ccc1O)CC3N(C)CC2)N(C)CC4,val,2
COc1cc2c3cc1Oc1c(O)c(OC)cc4c1C(=NCC4)Cc1ccc(cc1)Oc1cc(ccc1O)CC3NCC2,train,1
COc1cc2c3cc1Oc1c(O)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4,train,2
COc1cc2c3cc1Oc1c(O)c(OC)cc4c1C(Cc1ccc(OC)c(c1)-c1cc(ccc1O)CC3N(C)CC2)N(C)CC4,train,1
COc1cc2c3cc1Oc1c(O)c(OC)cc4c1C(Cc1ccc(cc1)Oc1cc(ccc1O)CC3N(C)CC2)N(C)CC4,train,1
COc1cc2c3cc1Oc1c(O)c(OC)cc4c1C(Cc1cccc(c1)Oc1cc(ccc1O)CC3NCC2)N(C)CC4,val,1
COc1cc2c3cc1Oc1c(O)c(OC)cc4c1C(Cc1cccc(c1)Oc1cc(ccc1O)CC3NCC2)NCC4,test,1
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)-c1cc(ccc1OC)C(=O)C3=NCC2)N(C)CC4,train,1
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)-c1cc(ccc1OC)CC3=NCC2)N(C)CC4,train,1
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)-c1cc(ccc1OC)CC3NCC2)N(C)CC4,train,2
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4,train,46
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(O)c(c1)Oc1ccc(cc1)CC3N(C)CC2)NCC4,train,1
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(OC)c(c1OC)Oc1ccc(cc1)CC3N(C)CC2)N(C)CC4,train,1
COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1C(Cc1ccc(cc1)Oc1cc(ccc1O)CC3N(C)CC2)N(C)CC4,train,8
COc1cc2c3cc1Oc1c(cccc1OC)CC1c4c(cc(O)c(OC)c4Oc4cccc(c4)CC3N(C)CC2)CCN1C,test,2
COc1cc2c3cc1Oc1c(cccc1OC)CC1c4c(cc(OC)c(OC)c4Oc4cccc(c4)CC3N(C)CC2)CCN1C,val,2
COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CCN1C,train,1
COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C,train,7
COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c([O-])c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C,train,8
COc1cc2c[n+](C)c3c4cc5c(cc4ccc3c2cc1OC)OCO5,train,5
COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC,train,10
COc1cc2cc(C(=O)N3CC(CCl)c4c3cc(O)c3ccccc43)[nH]c2c(OC)c1OC,train,5
COc1cc2cc(C(=O)NC(C(=O)O)c3ccccc3)[nH]c2c(OC)c1OC,train,8
COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O,test,21
COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC(C)=O,train,9
COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,test,26
COc1cc2cc(c1Cl)N(C)C(=O)CC(O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2,train,6
COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)C)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2,train,8
COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCC(C)(C)S)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2,train,10
COc1cc2cc3c(c(-c4ccc(O)cc4)c2c(OC)c1O)=C(O)OC1C(COC=3O)OC(CO)(OC2OC(COC(=O)C=Cc3ccc(OC4OC(C)C(O)C(O)C4O)cc3)C(O)C(O)C2O)C1O,train,5
COc1cc2cc3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3,test,3
COc1cc2cc3c(c(O)c2c(O)c1-c1c(OC)cc2cc4c(c(O)c2c1O)C(=O)OC(C)C4)C(=O)OC(C)C3,train,1
COc1cc2cc3c(c(O)c2c(O)c1=c1c(OC)c(O)c2cc4c(c(O)c2c1O)C(=O)OC(C)C=4)C(=O)OC(C)C=3,train,5
COc1cc2cc3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C,train,2
COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC,train,11
COc1cc2ccc(=O)oc2c(CC=C(C)C)c1O,val,7
COc1cc2ccc(=O)oc2c(O)c1O,train,17
COc1cc2ccc(=O)oc2c(O)c1OC,train,155
COc1cc2ccc(=O)oc2c(O)c1OC1OC(CO)C(O)C(O)C1O,train,21
COc1cc2ccc(=O)oc2c(O)c1OCC=C(C)C,val,11
COc1cc2ccc(=O)oc2c(OC)c1O,val,109
COc1cc2ccc(=O)oc2c(OC)c1OC,train,11
COc1cc2ccc(=O)oc2c(OC)c1OC1OC(CO)C(O)C(O)C1O,train,6
COc1cc2ccc(=O)oc2c(OC2OC(CO)C(O)C(O)C2O)c1O,train,95
COc1cc2ccc(=O)oc2c(OC2OC(CO)C(O)C(O)C2O)c1OC,test,14
COc1cc2ccc(=O)oc2c2ccoc12,train,10
COc1cc2ccc(=O)oc2cc1O,train,188
COc1cc2ccc(=O)oc2cc1OC,train,34
COc1cc2ccc(=O)oc2cc1OC1C(OC2CC(Oc3cc(O)c(C(=O)CCc4ccc(O)cc4)c(O)c3)OC(O)C2O)OC(C)C(O)C1O,train,1
COc1cc2ccc(=O)oc2cc1OC1OC(CO)C(O)C(O)C1O,train,63
COc1cc2ccc(=O)oc2cc1OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,train,1
COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1O,train,24
COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC(C)=O,train,23
COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O,test,30
COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(O)C(O)C2O)C(O)C(OC(C)=O)C1O,train,16
COc1cc2ccc(=O)oc2cc1OC1OC(COC2OC(C)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,test,4
COc1cc2ccc(=O)oc2cc1OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O,train,11
COc1cc2ccc(=O)oc2cc1OCC(O)C(C)(C)O,train,1
COc1cc2ccc(=O)oc2cc1OCC1OC1(C)C,train,2
COc1cc2ccc(=O)oc2cc1OCC=C(C)C,train,13
COc1cc2ccc1Oc1cc3c(cc1OC)CCN(C(C)=O)C3Cc1ccc(cc1)Oc1c3c(cc4c1C(C2)N(C)CC4)OCO3,train,1
COc1cc2ccccc2c(=O)c2cc(Br)sc12,train,5
COc1cc2ccccc2cc1C(=O)Nc1ccc(CN2CCOCC2)cc1,train,4
COc1cc2ccccc2cc1C(=O)Nc1onc2c1CCCC2,val,5
COc1cc2ccnc3c2c(c1OC)-c1cc2c(cc1C3=O)OCO2,train,1
COc1cc2ccnc3c2c(c1OC)-c1ccccc1C3=O,train,2
COc1cc2nc(-c3cc(F)ccc3O)nc(NC3CNCC3C(C)(C)O)c2cc1OC,test,18
COc1cc2nc(C)nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c2cc1OC1CCOC1,train,16
COc1cc2nc(C3CC3)nc(N3CCN(c4ccccc4OC)CC3)c2cc1OC,train,3
COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC,train,41
COc1cc2nc(N3CCCC3)nc(NCCCCCN3CCCC3)c2cc1OC,val,5
COc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,train,7
COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC,train,21
COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC,train,22
COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)C(C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC,train,15
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC,train,39
COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC,train,1
COc1cc2nc(NC3CC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC,train,5
COc1cc2nc(SCc3nc4ccccc4[nH]3)[nH]c2cc1OC,train,8
COc1cc2nc3occc3c(OC)c2cc1OC,train,1
COc1cc2ncc(-c3ccccc3)nc2cc1OC,test,5
COc1cc2nccc(Nc3cccc(Oc4ccccc4)c3)c2cc1OC,train,10
COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC,train,19
COc1cc2nccc(Oc3ccc(NC(=O)Cc4ccc(Cl)c(C(F)(F)F)c4)cc3)c2cc1OC,train,28
COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O,val,12
COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,train,9
COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4F)c(F)c3)c2cc1OC,train,14
COc1cc2nccc(Oc3ccc(NC(=O)c4cc5c(n(-c6ccccc6)c4=O)CCCC5=O)nc3)c2cc1OC,train,9
COc1cc2nccc(Oc3ccc(NC(=O)c4cn(C(C)C)c(=O)n(-c5ccc(F)cc5)c4=O)cc3F)c2cc1OC,train,7
COc1cc2ncn(-c3cc(OCc4ccccc4C(F)(F)F)c(C(N)=O)s3)c2cc1OC,train,12
COc1cc2ncn(-c3cc(OCc4ccccc4S(C)(=O)=O)c(C#N)s3)c2cc1OC,test,14
COc1cc2ncn(CC(=O)NC(C(=O)NCCc3ccc(O)cc3)C(C)C)c(=O)c2cc1OC,train,14
COc1cc2ncn(CC(=O)NC(C(=O)NCCc3ccccc3)C(C)C)c(=O)c2cc1OC,train,14
COc1cc2ncn(CC(=O)NCCn3nc(C)cc3C)c(=O)c2cc1OC,train,6
COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC,train,5
COc1cc2ncnc(N(C)c3cccc(Br)c3)c2cc1OC,train,4
COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(Oc5ccccc5)cc4)CC3)c2cc1OC,train,1
COc1cc2ncnc(N3CCc4sccc4C3)c2cc1OC,train,5
COc1cc2ncnc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC,val,1
COc1cc2ncnc(Nc3cc(Br)c(O)c(Br)c3)c2cc1OC,train,10
COc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC,train,11
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CCCCC1,train,14
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O,test,9
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,train,15
COc1cc2ncnc(Nc3ccc(O)c(Br)c3)c2cc1OC,train,11
COc1cc2ncnc(Nc3ccc(O)cc3)c2cc1OC,test,10
COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC,train,14
COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3C)c2cc1OC,train,8
COc1cc2ncnc(Nc3cccc(Br)c3)c2cc1OC,train,17
COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC,val,17
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)CC1C,test,9
COc1cc2ncnc(Nc3cccc(O)c3)c2cc1OC,train,12
COc1cc2ncnc(Nc3ccccc3)c2cc1OC,train,14
COc1cc2ncnc(Oc3ccc(CC(=O)Nc4cnn(C(C)C)c4)cc3)c2cc1OC,train,15
COc1cc2ncnc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C(F)(F)F)on4)c3)c2cc1OC,test,20
COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(CCO)CC1,train,5
COc1cc2oc(-c3ccc(O)c(O)c3)c(OC)c(=O)c2c(O)c1OC,train,1
COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1C1OC(CO)C(O)C(O)C1O,train,39
COc1cc2oc(-c3ccc(O)c(O)c3)cc(=O)c2c(O)c1OC,val,11
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1C,val,5
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1C1OC(CO)C(O)C(O)C1O,train,40
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1C1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O,train,2
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1C1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O,train,92
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1O,train,5
COc1cc2oc(-c3ccc(O)cc3)cc(=O)c2c(O)c1OC,train,37
COc1cc2oc(-c3ccc(O)cc3O)c(CC=C(C)C)c(=O)c2c(O)c1C=CC(C)C,train,6
COc1cc2oc(-c3ccc(O)cc3O)cc2c(OC)c1CC=C(C)C,train,5
COc1cc2oc(-c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)cc(=O)c2c(O)c1OC,train,24
COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1O,train,11
COc1cc2oc(-c3ccccc3)cc(=O)c2c(O)c1OC,train,26
COc1cc2oc(-c3ccccc3)cc(=O)c2c(OC)c1OC,train,1
COc1cc2oc(-c3ccccc3)cc(=O)c2cc1O,val,6
COc1cc2oc(-c3ccccc3)cc(=O)c2cc1OC,val,3
COc1cc2oc(=O)c(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2cc1OC,train,10
COc1cc2oc(=O)c(CC(=O)NC3C=CS(=O)(=O)C3)c(C)c2cc1Cl,test,19
COc1cc2oc(=O)c(CC(=O)NCc3ccc(Cl)cc3)c(C)c2cc1OC,train,3
COc1cc2oc(=O)cc(C)c2cc1CCC(=O)NC(CCCNC(N)=O)C(=O)O,train,9
COc1cc2oc(=O)cc(C)c2cc1OC,train,7
COc1cc2oc(=O)ccc2c(OC)c1CC(O)C(C)(C)O,train,6
COc1cc2oc(=O)ccc2c(OC)c1CC(O)C(C)(C)OC1OC(CO)C(O)C(O)C1O,train,15
COc1cc2oc(=O)ccc2c(OC)c1O,val,27
COc1cc2oc(=O)ccc2c(OC)c1OC,train,21
COc1cc2oc(=O)ccc2cc1C(O)C(O)C(C)(C)O,train,93
COc1cc2oc(=O)ccc2cc1C(O)C(OC(=O)C=C(C)C)C(C)(C)O,train,27
COc1cc2oc(=O)ccc2cc1C(O)C(OC(=O)CC(C)C)C(C)(C)O,train,3
COc1cc2oc(=O)ccc2cc1C(OC(=O)C=C(C)C)C(O)C(C)(C)O,train,8
COc1cc2oc(=O)ccc2cc1C(OC(=O)CC(C)C)C(O)C(C)(C)O,train,5
COc1cc2oc(=O)ccc2cc1C(OC1OC(CO)C(O)C(O)C1O)C(O)C(C)(C)O,train,18
COc1cc2oc(=O)ccc2cc1C1OC(=O)C2(C)OC12,train,1
COc1cc2oc(=O)ccc2cc1CC=C(C)C,val,61
COc1cc2oc(=O)ccc2cc1O,train,94
COc1cc2oc(=O)ccc2cc1OC1OC(CO)C(O)C(O)C1O,train,6
COc1cc2oc(C)cc(=O)c2c(O)c1C,train,2
COc1cc2oc(C)cc(=O)c2c(O)c1COC(=O)C=C(C)CC(=O)O,train,3
COc1cc2oc3c(C(=O)O)c(C)cc(O)c3c2c(C)c1C(=O)O,train,1
COc1cc2oc3c(Cl)c(O)c(Cl)c(C)c3c(=O)c2c(O)c1Cl,train,1
COc1cc2oc3c(Cl)c(OC)c(Cl)c(C)c3c(=O)c2c(O)c1Cl,train,2
COc1cc2oc3c(Cl)c(OC)cc(C)c3c(=O)c2c(O)c1Cl,test,2
COc1cc2oc3c(Cl)c(OC)cc(C)c3c(=O)c2c(OC)c1Cl,train,4
COc1cc2oc3c(O)cccc3c(=O)c2c(O)c1OC,train,2
COc1cc2oc3c(O)cccc3c(=O)c2c(OC)c1OC,train,5
COc1cc2oc3c(c(=O)c2c(C(=O)O)c1O)COC(C)=C3,train,11
COc1cc2oc3cc(O)c(Cl)c(C)c3c(=O)c2c(O)c1Cl,val,1
COc1cc2oc3cc(O)c(Cl)c(O)c3c(=O)c2c(C)c1Cl,val,1
COc1cc2oc3cc(O)c(OC)c(C=CC(C)C)c3c(=O)c2c(O)c1CC=C(C)C,train,4
COc1cc2oc3cc(O)cc(O)c3c(=O)c2c(C)c1Cl,train,1
COc1cc2oc3cc(OC)c(Cl)c(O)c3c(=O)c2c(C)c1Cl,train,1
COc1cc2oc3cc(OC)c(OC)c(C=CC(C)C)c3c(=O)c2c(O)c1CC=C(C)C,test,18
COc1cc2oc3ccc(O)cc3c(=O)c2c(O)c1OC,train,1
COc1cc2oc3ccc(O)cc3c(=O)c2c(OC)c1OC,train,1
COc1cc2oc3cccc(O)c3c(=O)c2c(O)c1OC,train,1
COc1cc2oc3cccc(O)c3c(=O)c2c(OC)c1OC,train,1
COc1cc2oc3ccccc3c(=O)c2c(O)c1OC,train,1
COc1cc2oc3ccccc3c(=O)c2cc1O,train,1
COc1cc2occ(-c3ccc(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)c(O)c3)c(=O)c2c(OC)c1O,val,24
COc1cc2occc2c(OC2OC(CO)C(O)C(O)C2O)c1CCC(=O)O,train,13
COc1cc2occc2c2oc(=O)ccc12,train,61
COc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC,train,5
COc1cc2sc(NC(=S)NC(=O)c3cc4ccccc4o3)nc2cc1Cl,train,9
COc1cc[nH]c(=O)c1C#N,train,1
COc1ccc(-c2[nH]nc(C)c2-c2ccc3c(c2)OCCCO3)c(O)c1,train,31
COc1ccc(-c2[nH]nc(C)c2CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,10
COc1ccc(-c2[nH]nc(C)c2CC(=O)NCCc2c[nH]c3ccc(OC)cc23)cc1,train,13
COc1ccc(-c2c(-c3ccc(C#N)c(F)c3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F,val,5
COc1ccc(-c2c(-c3ccc(O)cc3O)n[nH]c2C)cc1,train,10
COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1,train,8
COc1ccc(-c2c(-c3ccccc3)c3ccc(O)cc3oc2=O)cc1OC,train,7
COc1ccc(-c2c(-c3ccccc3)cn3ccc4cc(OC)c(OC)cc4c23)cc1OC,train,2
COc1ccc(-c2c(C)c(C(=O)O)nc(-c3ccc4c(n3)C(=O)C(=N)C(OC)C4=O)c2N)c(O)c1OC,train,6
COc1ccc(-c2c(C)c3cc(Cl)c(O)cc3oc2=O)cc1OC,train,5
COc1ccc(-c2c(C)c3cc(O)ccc3oc2=O)cc1OC,test,7
COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1F,train,4
COc1ccc(-c2c(C)sc(=NC(=O)c3ccccc3)n2-c2cnc(SC)nc2)cc1,train,5
COc1ccc(-c2c(NC(=O)CN3CCC(C)CC3)oc3ccccc3c2=O)cc1OC,train,7
COc1ccc(-c2c(O)c3c(OC)c4c(cc3oc2=O)OC(C)(C)C=C4)cc1,train,19
COc1ccc(-c2c(OC)c(OC)c(C3=CCC(OC)C=C3)c(OC)c2OC(C)=O)cc1,train,1
COc1ccc(-c2c3ccc(OC)cc3c3c4c(cc(-c5ccc(O)cc5)cc24)C(=O)OC3c2ccc(O)cc2)cc1,train,1
COc1ccc(-c2c3ccc(OC)cc3c3c4c(cc(-c5ccc(O)cc5)cc24)C(c2ccc(O)cc2)OC3=O)cc1,test,1
COc1ccc(-c2c3n(c4c(=O)oc5cc(OS(=O)(=O)O)c(OC)cc5c24)CCc2c-3cc(OC)c(OC)c2O)cc1O,val,1
COc1ccc(-c2c[nH]c(SCCNC(=O)C(C)(C)C)n2)cc1,train,13
COc1ccc(-c2c[nH]c3nccc(-c4ccsc4)c23)c(OC)c1,val,5
COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc1,train,5
COc1ccc(-c2cc(-c3ccc(C)cc3)c(C#N)c(=O)[nH]2)cc1OC,train,6
COc1ccc(-c2cc(-c3ccc4c(c3)OCO4)[nH]c(=O)c2C#N)cc1,train,5
COc1ccc(-c2cc(=O)c3c(CN4CCOCC4)c(O)ccc3o2)cc1,train,2
COc1ccc(-c2cc(=O)c3c(O)c(C)c(OC)c(C)c3o2)cc1,train,1
COc1ccc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c(OC)cc3o2)cc1,train,1
COc1ccc(-c2cc(=O)c3c(O)c(C4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)c(O)cc3o2)cc1,train,1
COc1ccc(-c2cc(=O)c3c(O)c(C4OCC(O)C(O)C4O)c(O)c(C4OC(CO)C(O)C(O)C4O)c3o2)cc1,train,1
COc1ccc(-c2cc(=O)c3c(O)c(O)c(O)cc3o2)cc1,train,25
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)c(OC)c3o2)cc1,train,53
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1,test,24
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1OC,train,40
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1,train,47
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)c(OC)c3o2)cc1OC,test,35
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1,train,5
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC)cc3o2)cc1O,val,66
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1,train,11
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3o2)cc1,train,9
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1,train,77
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(COC5OC(C)C(O)C(OC(C)=O)C5OC(C)=O)C(O)C(O)C4O)cc3o2)cc1,train,12
COc1ccc(-c2cc(=O)c3c(O)c(OC)c(OC4OC(COC5OC(C)C(OC(C)=O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1,train,49
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4O)c3o2)cc1,train,85
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3o2)cc1,train,113
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(OC)cc6o5)ccc4OC)c3o2)cc1,val,66
COc1ccc(-c2cc(=O)c3c(O)cc(O)c(C4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)c3o2)cc1,val,12
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,train,138
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1-c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,train,61
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1O,test,102
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1OC,test,10
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1Oc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1,test,41
COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(OC)c3o2)c(OC)c1,train,9
COc1ccc(-c2cc(=O)c3c(O)cc(OC)cc3o2)cc1,train,58
COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(C(=O)O)C(O)C(O)C4O)cc3o2)cc1O,train,6
COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)cc1,train,71
COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3o2)cc1O,train,15
COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3o2)cc1,train,28
COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3o2)cc1O,train,26
COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(COC(C)=O)C(O)C(O)C4O)c(O)c3o2)cc1,train,11
COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1,train,31
COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O,train,505
COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(CO)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O,train,1
COc1ccc(-c2cc(=O)c3c(OC(C)=O)cc(OC(C)=O)cc3o2)cc1,train,15
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1,test,84
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1O,train,44
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)c(OC)c3o2)cc1OC,train,171
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1,train,38
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1O,train,14
COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC,train,43
COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(-c4cc(-c5cc(=O)c6c(OC)cc(OC)cc6o5)ccc4OC)c3o2)cc1,test,1
COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1,val,28
COc1ccc(-c2cc(=O)c3c(OC)cc(OC)c(OC)c3o2)cc1OC,train,49
COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1,test,7
COc1ccc(-c2cc(=O)c3c(OC)cccc3o2)cc1,train,4
COc1ccc(-c2cc(=O)c3c(OC4OCC(O)C(O)C4O)cc(O)cc3o2)cc1,test,4
COc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1,train,3
COc1ccc(-c2cc(=O)c3cc(C)cc(C)c3o2)cc1OC,test,3
COc1ccc(-c2cc(=O)c3cc(C)ccc3o2)cc1,train,4
COc1ccc(-c2cc(=O)c3cc(O)ccc3o2)cc1,train,52
COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1,train,18
COc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1OC,test,6
COc1ccc(-c2cc(=O)c3ccc(OC)cc3o2)cc1,train,1
COc1ccc(-c2cc(=O)c3cccc(C)c3o2)cc1,train,4
COc1ccc(-c2cc(=O)c3ccccc3o2)c(OC)c1,val,4
COc1ccc(-c2cc(=O)c3ccccc3o2)cc1,train,30
COc1ccc(-c2cc(=O)n3c4ccccc4n(CC(=O)Nc4ccc5c(c4)OCO5)c3n2)cc1,val,6
COc1ccc(-c2cc(=O)oc3cc(OC(=O)C(NS(=O)(=O)c4ccc(C)cc4)c4ccccc4)ccc23)cc1,train,41
COc1ccc(-c2cc(=O)oc3cc(OC(C)C(=O)NC4CC4)ccc23)cc1,train,1
COc1ccc(-c2cc(C(=O)N3CCOCC3)c3c(C)nn(C4CCS(=O)(=O)C4)c3n2)cc1,train,4
COc1ccc(-c2cc(C(=O)NC(CCSC)C(=O)O)c3ccccc3n2)cc1OC,train,9
COc1ccc(-c2cc(C(=O)NN=C(C)c3ccc(C)o3)c3ccccc3n2)c(OC)c1,train,9
COc1ccc(-c2cc(C(F)(F)F)n3nc(-c4cccs4)cc3n2)cc1OC,train,5
COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)N(C)Cc4cnn(C)c4C)cc3n2)cc1OC,train,2
COc1ccc(-c2cc(C(F)(F)F)nc(SC3CC(O)C4OCC3O4)n2)cc1OC,train,2
COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,train,5
COc1ccc(-c2cc(C(O)C3CCCCN3)c3ccccc3n2)cc1,train,6
COc1ccc(-c2cc(N3CCC(C(=O)Nc4cc(Cl)ccc4C#N)CC3)ncn2)cc1,train,8
COc1ccc(-c2cc(NC(=O)c3ccc(F)cc3Cl)ccc2OC)cc1,train,2
COc1ccc(-c2cc(Nc3ccnc(N4CCOCC4)n3)on2)cc1,train,10
COc1ccc(-c2cc(OC)c(C3=CCC(OC)C=C3)c(OC(C)=O)c2OC)cc1,train,1
COc1ccc(-c2cc3[nH]c4c(c(=O)n3n2)CCN(S(=O)(=O)c2cccs2)C4)cc1,train,9
COc1ccc(-c2cc3c(C)nc(N)nc3n(C3CCC(OCCO)CC3)c2=O)cn1,train,19
COc1ccc(-c2cc3ccc(O)c(CN4CCCCCC4)c3oc2=O)c(OC)c1,train,56
COc1ccc(-c2cc3ccc(O)cc3oc2=O)cc1,train,5
COc1ccc(-c2cc3ccccc3c(=O)o2)cc1,train,41
COc1ccc(-c2cc3nccn3c(Nc3ncccc3C(N)=O)n2)cc1OC,train,11
COc1ccc(-c2cc3nccn3c(Nc3ncccc3CO)n2)cc1OC,train,5
COc1ccc(-c2cc3ncnc(NNC(=S)NCC4CCCO4)c3s2)cc1,train,10
COc1ccc(-c2ccc(=N)n(CCCC(=O)O)n2)cc1,train,5
COc1ccc(-c2ccc(=O)n(CC(=O)NC(Cc3ccccc3)C(=O)O)n2)cc1OC,test,11
COc1ccc(-c2ccc(C(=O)O)o2)c(NC(=S)NC(=O)c2ccccc2C)c1,train,10
COc1ccc(-c2ccc(C)c(NS(=O)(=O)c3ccc(OC)c(F)c3)c2)nn1,test,11
COc1ccc(-c2ccc(S(=O)(=O)NC(C)C)cc2)c(S(=O)(=O)NC(C)C)c1,train,5
COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4CC(C)OC(C)C4)nc3n2)cc1CO,train,4
COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)cc1CO,train,10
COc1ccc(-c2ccc3ncc4c(c3c2)n(-c2ccc(N3CCNCC3)c(C(F)(F)F)c2)c(=O)n4C)cn1,train,6
COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1,train,13
COc1ccc(-c2cccc(F)c2NCCCn2cnc(C)c2)cc1OC,train,8
COc1ccc(-c2ccccc2)cc1N=NC(=O)OC(C)C,val,8
COc1ccc(-c2ccccc2)cc1NNC(=O)OC(C)C,train,3
COc1ccc(-c2ccccc2)cc1NS(=O)(=O)c1cc(Cl)cc(Cl)c1O,train,3
COc1ccc(-c2ccnn2-c2ccc(SCC(N)=O)nn2)cc1,train,4
COc1ccc(-c2cn(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(=O)cn2)cc1,test,9
COc1ccc(-c2cn3c(C)c(C(=O)N4CCc5ccccc54)sc3n2)cc1,train,5
COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2ccc(O)cc2)cc1,train,6
COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cccc3c2OCCO3)cc1,train,4
COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2Cc2ccccn2)cc1,val,6
COc1ccc(-c2cnc(-c3cccc4c3-c3ccccc3C4=O)o2)cc1,train,1
COc1ccc(-c2cnc(N)nc2-c2ccc(OCc3ccccc3)cc2O)cc1OC,val,4
COc1ccc(-c2cnc(S(=O)(=O)CC(=O)Nc3cccc(Cl)c3)n2C)cc1,train,14
COc1ccc(-c2cnc3c(-c4cccc5ncccc45)cnn3c2)cc1,val,4
COc1ccc(-c2cnc3ccc(N4CCCC4)nn23)cc1OC,train,1
COc1ccc(-c2cnc3ccc(NCc4ccc(S(N)(=O)=O)cc4)nn23)cc1OC,train,3
COc1ccc(-c2cnc3ccc(NCc4ccc(S(N)(=O)=O)cc4)nn23)cn1,train,1
COc1ccc(-c2cnc3cnc(-c4cccc(OC(C)C)c4)cn23)cc1,train,1
COc1ccc(-c2cncc3ccc(C(=O)NCCCn4ccnc4)nc23)cc1,train,1
COc1ccc(-c2cnn3c(N)c(-c4ccccc4)c(NC4CC(C)(C)N(C)C(C)(C)C4)nc23)cc1OC,train,4
COc1ccc(-c2coc3c(C4OC(CO)C(O)C(O)C4O)c(O)cc(O)c3c2=O)cc1,train,2
COc1ccc(-c2coc3c(O)c(O)c(OC)cc3c2=O)cc1,train,16
COc1ccc(-c2coc3c(O)c(OC)ccc3c2=O)cc1,train,11
COc1ccc(-c2coc3c(OC)c(OC)cc(O)c3c2=O)cc1,train,6
COc1ccc(-c2coc3c(OC)c(OC)cc(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)c3c2=O)cc1,train,26
COc1ccc(-c2coc3c(OC)c(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)ccc3c2=O)cc1,train,11
COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)CC4c2cc3cccc(C)c3[nH]c2=O)cc1OC,train,55
COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)CC4c2cc3cccc4c3n(c2=O)CCC4)cc1OC,test,31
COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)CC4c2ccc(OC(C)C)cc2)cc1,train,35
COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)CC4c2ccc(OC)c(OC(C)C)c2)cc1OC,train,48
COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)CC4c2ccccc2OCCc2ccc3c(c2)CCO3)cc1OC,train,40
COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)CC4c2coc3ccc(C)cc3c2=O)cc1OC,train,10
COc1ccc(-c2coc3c4c(cc(OC)c3c2=O)OC(=O)CC4c2cc(OC)c3c(c2)OCO3)cc1,train,14
COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)CC4c2ccc(-c3ccc(C(=O)O)cc3)o2)cc1OC,train,30
COc1ccc(-c2coc3c4c(ccc3c2=O)OC(=O)CC4c2cccc(OCC(N)=O)c2)cc1OC,train,35
COc1ccc(-c2coc3cc(O)c(CC=C(C)C)c(O)c3c2=O)cc1,train,3
COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1,train,5
COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1O,val,6
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,train,125
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1OC,train,8
COc1ccc(-c2coc3cc(O)cc(OC)c3c2=O)cc1OC,train,10
COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c1O,train,14
COc1ccc(-c2coc3cc(O)ccc3c2=O)c(OC)c1,train,15
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,train,196
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1O,test,32
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OC,train,37
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1S(=O)(=O)O,train,10
COc1ccc(-c2coc3cc(OC(=O)C(N)CCCCN)ccc3c2=O)cc1,train,27
COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1,train,3
COc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1OC,train,3
COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1,test,38
COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1,train,52
COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)cc3c2=O)cc1,val,13
COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)cc1,train,118
COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)ccc3c2=O)cc1,train,188
COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4O)ccc3c2=O)cc1O,train,70
COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(O)C4OC4OCC(O)(CO)C4O)ccc3c2=O)cc1,train,25
COc1ccc(-c2coc3cc(OC4OC(CO)C(O)C(OC5OC(CO)C(O)C(O)C5O)C4O)ccc3c2=O)cc1,train,1
COc1ccc(-c2coc3cc(OC4OC(CO)C(OC(=O)CC(=O)O)C(O)C4O)ccc3c2=O)cc1,test,1
COc1ccc(-c2coc3cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)c(OC)cc3c2=O)cc1,test,4
COc1ccc(-c2coc3cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc(O)c3c2=O)cc1,train,1
COc1ccc(-c2coc3cc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)ccc3c2=O)cc1,train,11
COc1ccc(-c2coc3cc(OC4OC(COC(=O)CC5CCNCC5)C(O)C(O)C4O)c(OC)cc3c2=O)cc1,val,2
COc1ccc(-c2coc3cc(OC4OC(COC(=O)CC5CCNCC5)C(O)C(O)C4O)ccc3c2=O)cc1,train,2
COc1ccc(-c2coc3cc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)ccc3c2=O)cc1,train,4
COc1ccc(-c2coc3cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc(O)c3c2=O)cc1,train,32
COc1ccc(-c2coc3cc(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)c(OC)cc3c2=O)cc1,train,10
COc1ccc(-c2coc3cc(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)ccc3c2=O)cc1,train,8
COc1ccc(-c2coc3cc(OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O)c(OC)c(O)c3c2=O)cc1,train,37
COc1ccc(-c2coc3cc(OC4OC(OC5OC(CO)C(O)C(O)C5O)CC(O)C4O)ccc3c2=O)cc1,val,1
COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(OC(C)=O)c3c2=O)cc1,val,16
COc1ccc(-c2coc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)cc3c2=O)cc1,train,5
COc1ccc(-c2csc(NC(=O)C(Cc3c[nH]c4ccccc34)NS(=O)(=O)c3ccc(C)cc3)n2)cc1,train,13
COc1ccc(-c2csc(NC(=O)C3CCCCN3S(=O)(=O)c3ccc(C)cc3)n2)cc1,train,5
COc1ccc(-c2csc3[nH]c(CNc4ccccc4C)nc(=O)c23)cc1,train,10
COc1ccc(-c2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(Cc3ccc(C(N)=O)cc3)c2-c2ccc(OC)cc2)cc1,train,10
COc1ccc(-c2nc(-c3cccc(NC(=O)Cc4ccc(F)cc4)c3)no2)cc1OC,train,1
COc1ccc(-c2nc(=S)c3c(n2CCO)CCCC3)cc1,train,7
COc1ccc(-c2nc(C(=O)NCC3CCCO3)cc3c2[nH]c2ccccc23)cc1,train,1
COc1ccc(-c2nc(C)c(C(=O)NC(CC(C)C)C(=O)O)s2)cc1OC,val,10
COc1ccc(-c2nc(C)c(C(C)=O)n2O)cc1OC,train,5
COc1ccc(-c2nc(C)c(Cl)c(OCCCN3CCCCC3)n2)cc1,train,4
COc1ccc(-c2nc(CC(=O)NC(CC(C)C)C(=O)O)cs2)cc1OC,train,9
COc1ccc(-c2nc(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cs2)cc1,train,9
COc1ccc(-c2nc(CC(=O)NC(Cc3ccccc3)C(=O)O)cs2)cc1OC,train,9
COc1ccc(-c2nc(CCn3c(C)nc4ccccc43)no2)cc1,train,5
COc1ccc(-c2nc(CSc3nc(=O)c4ccccc4[nH]3)c(C)o2)cc1,train,6
COc1ccc(-c2nc(CSc3nc4c(=O)[nH]c(C)nc4n3C)c(C)o2)cc1,train,6
COc1ccc(-c2nc(CSc3nc4c(=O)[nH]c(C)nc4n3C)c(C)o2)cc1OC,train,6
COc1ccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3-c3ccc(C)cc3)c(C)o2)cc1,train,6
COc1ccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3-c3ccc(C)cc3)c(C)o2)cc1OC,train,6
COc1ccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3C)c(C)o2)cc1,train,6
COc1ccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3C)c(C)o2)cc1OC,val,6
COc1ccc(-c2nc(N3CCOCC3)c3sc(CN(C)c4ncc(C(O)=NO)cn4)cc3n2)cn1,train,8
COc1ccc(-c2nc(NC(C)=O)c3c(=O)oc4ccccc4c3n2)cc1,val,3
COc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1,train,8
COc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1OC,train,8
COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1,val,9
COc1ccc(-c2ncc(C(=O)Nc3ccc(OC)cc3OC)c(-c3ccncc3)n2)cc1,train,10
COc1ccc(-c2nccc3ccccc23)cc1,train,1
COc1ccc(-c2ncnc(N3CCN(Cc4c5c(nn4C)CCCC5)CC3)c2F)cc1,train,3
COc1ccc(-c2nn(C(C)C)c3ncnc(N)c23)cc1OC,val,1
COc1ccc(-c2nn(Cc3cccc(Cl)c3)c(=O)c3nc(C)sc23)cc1OC,train,4
COc1ccc(-c2nnc(-c3cc(S(=O)(=O)NCc4cccnc4)ccc3Cl)o2)cc1,train,10
COc1ccc(-c2nnc(CSc3nc4cc(C(=O)NC5CC5)ccc4s3)o2)cc1OC,train,16
COc1ccc(-c2nnc(N3CCCCC3)c3ccccc23)cc1,train,4
COc1ccc(-c2nnc(SCc3nc4ccccc4[nH]3)o2)cc1OC,train,8
COc1ccc(-c2nnc3ccc(-c4cccc(C(C)C)c4)cn23)cc1OC,train,1
COc1ccc(-c2nnc3n2C(C)(C)Cc2cc(C)c(C)cc2-3)cc1,test,4
COc1ccc(-c2nnc3n2CCN(Cc2cn(C)nc2C)C3)cc1,val,4
COc1ccc(-c2noc(-c3cn(C)c4cc(N5CCC(C)CC5)c(F)cc4c3=O)n2)c(OC)c1,train,4
COc1ccc(-c2noc(CSc3nnc(C)n3-c3ccc(OC)cc3)n2)cc1,train,1
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O)cc1,train,60
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc1,train,29
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)cc1,train,47
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)cc1,train,11
COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2OC2OC(C)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)cc1,train,107
COc1ccc(-c2oc3c(CC=C(C)C)c(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2O)cc1,train,10
COc1ccc(-c2oc3c(CC=C(C)C)c(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2O)cc1,train,222
COc1ccc(-c2oc3c(CC=C(C)C)c(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)cc1,train,93
COc1ccc(-c2oc3c(CC=C(C)C)c(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)cc1,train,36
COc1ccc(-c2oc3c(CC=C(C)C)c(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(O)C2OC2OCC(O)C(O)C2O)cc1,train,95
COc1ccc(-c2oc3c(CC=C(C)C)c(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(C)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)cc1,train,103
COc1ccc(-c2oc3c(OC)c(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC,train,66
COc1ccc(-c2oc3c4c(cc(O)c3c(=O)c2O)OC(C)(C)CC4)cc1,train,69
COc1ccc(-c2oc3cc(C)ccc3c(=O)c2O)cc1,val,2
COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1,train,17
COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1O,train,13
COc1ccc(-c2oc3cc(O)c(OC)c(O)c3c(=O)c2OC)cc1OC,train,2
COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1,train,102
COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2O)cc1O,val,13
COc1ccc(-c2oc3cc(O)cc(O)c3c(=O)c2OC)cc1O,val,3
COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1O,train,5
COc1ccc(-c2oc3cc(O)ccc3c(=O)c2O)cc1OC,val,12
COc1ccc(-c2oc3cc(OC)c(OC(C)=O)c(OC)c3c(=O)c2OC)cc1OC(C)=O,train,8
COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1,train,2
COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1O,train,85
COc1ccc(-c2oc3cc(OC)c(OC)c(O)c3c(=O)c2OC)cc1OC,test,24
COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1,train,11
COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC,train,69
COc1ccc(-c2oc3cc(OC)cc(O)c3c(=O)c2OC)cc1,train,4
COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)c(OC)c1,train,4
COc1ccc(-c2oc3cc(OC)ccc3c(=O)c2O)cc1,train,16
COc1ccc(-c2oc3cc(OC4OC(C)C(O)C(O)C4O)cc(O)c3c(=O)c2OC2OC(CO)C(O)C(O)C2O)cc1,train,29
COc1ccc(-c2oc3cc(OC4OC(CO)C(O)C(O)C4O)c(OC)c(O)c3c(=O)c2OC)cc1O,train,11
COc1ccc(-c2oc3cc4c(c(OC)c3c(=O)c2OC)OCO4)cc1,test,24
COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)c(OC)c1,val,4
COc1ccc(-c2oc3ccc(C)cc3c(=O)c2O)cc1,train,2
COc1ccc(-c2oc3ccc(OC)cc3c(=O)c2O)c(OC)c1,train,3
COc1ccc(-c2oc3ccc(OC)cc3c(=O)c2O)cc1,test,3
COc1ccc(-c2oc3ccccc3c(=O)c2O)c(OC)c1,train,3
COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1,train,6
COc1ccc(-c2oc3ccccc3c(=O)c2O)cc1OC,train,16
COc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)CCc2ccccc2)cc1OC,train,1
COc1ccc(-c2oc3ccccc3c(=O)c2OC(=O)c2ccc([N+](=O)[O-])cc2)cc1,train,4
COc1ccc(-c2oc3ccccc3c(=O)c2OC(C)C(=O)O)cc1,train,6
COc1ccc(-c2oc3ccccc3c(=O)c2OC)cc1,train,3
COc1ccc(-c2oc3ccccc3c(=O)c2OC)cc1OC,train,3
COc1ccc(-c2onc(C(F)(F)F)c2-c2ccc(Cl)cc2)c(O)c1,train,1
COc1ccc(-c2sc(NC(=O)C3CCCC3)nc2C)cc1S(=O)(=O)Nc1ccc(O)cc1,train,9
COc1ccc(-n2c(=O)[nH]c(O)c(C3NCCc4c3[nH]c3ccccc43)c2=O)cc1,train,8
COc1ccc(-n2c(=O)n(C)c(=O)c3cc(C(=O)NC4CCCCCC4)cnc32)cc1,train,9
COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)cc32)cc1,train,16
COc1ccc(-n2c(C)nc3ccc(NC(=O)Nc4cc(F)ccc4F)cc3c2=O)cc1,train,9
COc1ccc(-n2c(C)nnc2SCC(=O)N2C(C)CCCC2C)cc1,train,5
COc1ccc(-n2c(N(C)C)nc3cc(C(=O)NCC4CC4)sc32)cc1,test,4
COc1ccc(-n2c(N)c(NC(=O)Nc3cccc(Cl)c3)c(=O)[nH]c2=O)cc1,test,6
COc1ccc(-n2c(NCCCN3CCOCC3)nc3sc4c(c3c2=O)CCCCC4)cc1,train,4
COc1ccc(-n2c(O)c(CC(=O)Nc3cccc(C)c3)n(Cc3ccncc3)c2=S)cc1,train,13
COc1ccc(-n2c(O)ccc2O)cc1S(=O)(=O)NCCN1CCOCC1,val,5
COc1ccc(-n2c(SCCCN3C(=O)c4cccc5cccc(c45)C3=O)nnc2-c2ccncc2)cc1,train,5
COc1ccc(-n2c(SCc3nc(-c4ccc(C)cc4)no3)nnc2-c2ccncc2)cc1,train,5
COc1ccc(-n2c3c(c(=O)n(-c4ccc(OC)cc4)c2=S)C(C)=CC(C)(C)O3)cc1,train,4
COc1ccc(-n2cc(C(=O)Nc3cnc4ccccc4c3)nn2)cc1,test,4
COc1ccc(-n2cnc3cc(NCc4ccc(C(C)C)cc4)ccc32)cc1,train,8
COc1ccc(-n2cnc3nc4c(c(-c5ccccc5)c32)CCC4)cc1,train,3
COc1ccc(-n2nc(-c3ccc4c(c3)CCC(C)(C)O4)cc2CC#N)cc1,train,3
COc1ccc(-n2nc(C(F)F)cc2-c2ccc(S(C)=O)cc2)cc1,train,5
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CC(C)CCC4=O)cc2)CC3)cc1,train,4
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,val,14
COc1ccc(-n2nccn2)c(C(=O)N2CCCC2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1,train,13
COc1ccc(-n2nnnc2-c2cnc(N3C(C)COCC3C)nc2C(F)(F)F)cc1,train,4
COc1ccc(-n2nnnc2C(F)(F)F)cc1CNC1CCCNC1c1ccccc1,val,8
COc1ccc(Br)c(C(=O)NCC(O)c2ccc(-c3ccco3)cc2)c1,train,10
COc1ccc(Br)cc1-c1nc(CSc2nc3c(=O)[nH]c(C)nc3n2C)c(C)o1,train,6
COc1ccc(Br)cc1-c1nc(CSc2nc3c(=O)[nH]cnc3n2C)c(C)o1,train,6
COc1ccc(Br)cc1C(=O)Nc1cccc2nc(C)ccc12,val,5
COc1ccc(Br)cc1C1C(C(=O)OCC2CCCO2)=C(C)N=C2CCCC(=O)C21,train,7
COc1ccc(Br)cc1C=CC(=O)O,train,4
COc1ccc(Br)cc1CNC12CC3CC(CC(C3)C1)C2,train,5
COc1ccc(Br)cc1NC(=O)Nc1cccc2c1ccn2Cc1ccnc(N)c1,test,10
COc1ccc(Br)cc1S(=O)(=O)NC(=O)C=Cc1ccccc1Cc1ccc2ccccc2c1,train,10
COc1ccc(C(=C2C(=O)Nc3ccccc32)c2ccc(OC)cc2)cc1,val,5
COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC,train,42
COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(F)cc2)cc1OC,train,8
COc1ccc(C(=N)N)cc1-c1cn(-c2ccc(C(=N)N)cc2)nn1,train,1
COc1ccc(C(=NNS(=O)(=O)c2ccc(C)cc2)c2ccc(OCC(C)C)cc2)cc1,train,9
COc1ccc(C(=NOC(=O)c2ccc(Br)cc2)c2nccc3cc(OC)c(OC)cc23)cc1OC,train,58
COc1ccc(C(=NOC(=O)c2ccc([N+](=O)[O-])cc2)c2nccc3cc(OC)c(OC)cc23)cc1OC,val,56
COc1ccc(C(=O)C(=O)c2cc(OC)c(OC)cc2CCN(C)C)cc1O,val,1
COc1ccc(C(=O)C(c2coc3cc(O)ccc3c2=O)C(c2ccc(O)cc2)c2ccc(O)cc2)c(O)c1,train,3
COc1ccc(C(=O)C(c2coc3cc(O)ccc3c2=O)C(c2ccc(O)cc2)c2ccc(O)cc2)c(OC)c1,train,3
COc1ccc(C(=O)C2=Cc3cc(OC)c(OC)cc3CC(C)(C)N2C)cc1OC,train,51
COc1ccc(C(=O)C2=NCCc3cc(OC)c(O)cc32)cc1,train,1
COc1ccc(C(=O)C2=NCCc3cc(OC)c(OC)cc32)cc1OC,train,76
COc1ccc(C(=O)C2C(=O)C(=O)NC2c2ccc(O)c(OC)c2)cc1,val,6
COc1ccc(C(=O)C2C3C4COC(O4)C(=O)C3C3C=Cc4ccccc4N32)cc1OC,val,2
COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc(=O)c4c([nH]3)CCOC4)CC3CC3)CC2)cc1,train,13
COc1ccc(C(=O)C=C(OB(F)F)c2ccc(OC)cc2OC)c(OC)c1,train,3
COc1ccc(C(=O)C=C2C(=O)Nc3ccccc32)cc1OC,val,4
COc1ccc(C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1OC,train,5
COc1ccc(C(=O)C=Cc2cc(OC)c(OC)cc2OC)cc1,train,3
COc1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1,train,1
COc1ccc(C(=O)C=Cc2ccc(Cl)cc2Cl)cc1OC,train,2
COc1ccc(C(=O)C=Cc2ccc(OC)c(COc3cccc(C)c3C)c2)cc1,train,5
COc1ccc(C(=O)C=Cc2ccc(OC)c(Cn3nc(C)c(Br)c3C)c2)cc1,test,4
COc1ccc(C(=O)C=Cc2ccc(OC)c(Cn3nnc4ccccc43)c2)cc1,train,3
COc1ccc(C(=O)C=Cc2ccc(OC)cc2OC)c(O)c1,train,4
COc1ccc(C(=O)C=Cc2ccccc2)c(O)c1,test,9
COc1ccc(C(=O)C=Cc2ccccc2)cc1,train,24
COc1ccc(C(=O)C=Cc2ccccc2[N+](=O)[O-])cc1OC,train,2
COc1ccc(C(=O)CC(=O)O)c2c1C=CC(C)(C)O2,train,20
COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,test,15
COc1ccc(C(=O)CC(SCC(NC(C)=O)C(=O)O)c2ccc(Cl)cc2)cc1OC,val,4
COc1ccc(C(=O)CC(Sc2ccccc2N)c2ccc(OC)c(OC)c2)cc1,train,2
COc1ccc(C(=O)CC2(O)C(=O)N(Cc3cccc4ccccc34)c3ccccc32)cc1OC,train,3
COc1ccc(C(=O)CC2(O)C(=O)Nc3c(Cl)ccc(Cl)c32)cc1,train,7
COc1ccc(C(=O)CC2(O)C(=O)Nc3ccccc32)cc1OC,train,5
COc1ccc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c(O)c1,train,5
COc1ccc(C(=O)CCC(=O)O)c2ccccc12,train,8
COc1ccc(C(=O)CCN(C)C)cc1OC,train,3
COc1ccc(C(=O)CCNc2cc(OC)c(OC)c(OC)c2)cc1OC,train,3
COc1ccc(C(=O)CCNc2ccc(-c3nncn3C)cc2)cc1OC,train,7
COc1ccc(C(=O)CCNc2ccc(C(=O)O)cc2)cc1OC,val,6
COc1ccc(C(=O)CCNc2ccc(F)cc2)cc1OC,train,2
COc1ccc(C(=O)CCNc2ccc(N3CCOCC3)c(Cl)c2)cc1OC,train,4
COc1ccc(C(=O)CCNc2ccc3c(c2)OC(C)C(=O)N3)cc1OC,train,9
COc1ccc(C(=O)CCNc2ccc3c(c2)n(C)c(=O)n3C)cc1OC,val,4
COc1ccc(C(=O)CCNc2ccc3ncn(C)c3c2)cc1OC,train,3
COc1ccc(C(=O)CCNc2ccccc2)cc1OC,train,1
COc1ccc(C(=O)CCNc2ccccc2C(=O)NC2CC2)cc1OC,train,5
COc1ccc(C(=O)CCS(=O)(=O)c2ccc(Cl)cc2)cc1OC,train,3
COc1ccc(C(=O)COC(=O)Cn2c(O)c3c(c2O)CC=CC3)cc1,train,5
COc1ccc(C(=O)COC(=O)c2cccc(NC(=O)c3ccc(OC)c(OC)c3)c2)cc1,train,8
COc1ccc(C(=O)CSc2cccc3cccnc23)cc1OC,val,3
COc1ccc(C(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(F)cc3)c2C#N)cc1OC,train,4
COc1ccc(C(=O)CSc2ncnc3[nH]cnc23)cc1,train,10
COc1ccc(C(=O)CSc2nnc(-c3ccc(OC)c(OC)c3)o2)cc1OC,train,4
COc1ccc(C(=O)Cc2ccccc2C(=O)O)cc1,test,6
COc1ccc(C(=O)Cn2c(=O)c3ccccc3n(C)c2=O)cc1OC,train,3
COc1ccc(C(=O)Cn2nc(-c3ccccc3)oc2=O)cc1OC,train,4
COc1ccc(C(=O)N(C(=O)c2ccc(OC)cc2)N2CC(=O)N3C(Cc4c([nH]c5ccccc45)C3(C)C)C2=O)cc1,train,46
COc1ccc(C(=O)N(C2CCCC2)C2(C(=O)NCc3ccccc3)CCN(C(C)=O)CC2)cc1,train,15
COc1ccc(C(=O)N(CN2CCCC2=O)c2nccs2)cc1OC,test,4
COc1ccc(C(=O)N2CCCC2=O)cc1,train,12
COc1ccc(C(=O)N2CCCc3cccc(OC)c32)cc1OC,train,3
COc1ccc(C(=O)N2CCN(C(=O)C=Cc3ccc(Br)cc3)CC2)cc1,test,2
COc1ccc(C(=O)N2CCN(C(=O)c3ccccc3OC)CC2)cc1OC,train,3
COc1ccc(C(=O)N2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)c(OC)c1,train,2
COc1ccc(C(=O)N2CCN(c3ccc4c(c3)CCC(=O)N4)CC2)cc1OC,train,3
COc1ccc(C(=O)N2CCN(c3cccc(Cl)c3)CC2)cc1OC,val,2
COc1ccc(C(=O)N2CCN(c3ccccc3)CC2)cc1OC,train,2
COc1ccc(C(=O)N2CCOC3CCCCC32)cc1OC,train,5
COc1ccc(C(=O)N2CCc3[nH]c4ccnn4c(=O)c3C2)c(OC)n1,train,9
COc1ccc(C(=O)N2CCc3cc4c(cc3C2C)OCCCO4)cc1,train,1
COc1ccc(C(=O)N2CCn3cccc3C2c2ccccc2)cc1OC,train,3
COc1ccc(C(=O)N2N=C3CC(C)(C)OCC3C2c2ccccc2)cc1,train,5
COc1ccc(C(=O)N2c3ccccc3Sc3ccc(Cl)cc32)cc1,train,4
COc1ccc(C(=O)N=C(Cc2ccco2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1,val,7
COc1ccc(C(=O)NC(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC,train,3
COc1ccc(C(=O)NC(=S)Nc2ccccc2C(=O)NC2CCCCC2)cc1Br,train,8
COc1ccc(C(=O)NC(CC(C)C)C(=O)NCc2ccc(C)cc2)cc1,train,3
COc1ccc(C(=O)NC(CC(C)C)C(=O)O)cc1,test,11
COc1ccc(C(=O)NC(CCSC)C(=O)O)cc1,train,9
COc1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,13
COc1ccc(C(=O)NC(Cc2c[nH]cn2)C(=O)O)cc1,train,14
COc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,train,8
COc1ccc(C(=O)NC(c2ccccc2)c2ccc(Cl)cc2)cc1OC,train,6
COc1ccc(C(=O)NC2(C(=O)O)Cc3ccccc3C2)cc1OCCc1cccc(C)c1,train,13
COc1ccc(C(=O)NC2CCC(CC3CCC(NC(=O)c4ccc(OC)c(OC)c4)CC3)CC2)cc1OC,train,6
COc1ccc(C(=O)NC2CCCCCC2)cc1OC,train,3
COc1ccc(C(=O)NC2CCN(c3ccc(N4CCSCC4)nn3)CC2)c(OC)c1,train,5
COc1ccc(C(=O)NCC(=O)NC(CCSC)C(=O)O)cc1,train,10
COc1ccc(C(=O)NCC(=O)NN)cc1OC,train,6
COc1ccc(C(=O)NCC(=O)O)cc1,train,4
COc1ccc(C(=O)NCC(C)c2ccccc2)cc1OC,val,3
COc1ccc(C(=O)NCC(O)(c2ccoc2)c2ccco2)cc1,train,9
COc1ccc(C(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,train,5
COc1ccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,train,9
COc1ccc(C(=O)NCC(c2cccs2)n2cccn2)cc1F,train,10
COc1ccc(C(=O)NCC2(C)CC(NC(=O)c3ccc(OC)cc3)CC(C)(C)C2)cc1,train,14
COc1ccc(C(=O)NCCC(=O)NC(CCSC)C(=O)O)cc1OC,train,12
COc1ccc(C(=O)NCCCC(=O)NC(Cc2ccccc2)C(=O)O)cc1,train,10
COc1ccc(C(=O)NCCOc2cc(C)cc(C)c2)cc1OC,train,5
COc1ccc(C(=O)NCCOc2ccc(C)c(C)c2)c(OC)c1OC,train,3
COc1ccc(C(=O)NCCOc2ccc(C)cc2)cc1OC,train,3
COc1ccc(C(=O)NCCOc2cccc(Oc3ccccc3)c2)cc1OC,train,8
COc1ccc(C(=O)NCCc2c(C)[nH]c3c(C)cccc23)cc1OC,train,4
COc1ccc(C(=O)NCCc2c(C)[nH]c3c(Cl)cccc23)cc1OC,test,6
COc1ccc(C(=O)NCCc2c(C)[nH]c3ccc(F)cc23)cc1OC,train,5
COc1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OC(F)(F)F)cc23)cc1OC,train,6
COc1ccc(C(=O)NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)cc1OC,val,8
COc1ccc(C(=O)NCCc2nnc3ccc(SCc4ccc(Cl)cc4Cl)nn23)cc1,val,16
COc1ccc(C(=O)NCN2CCN(c3cccc(Cl)c3)CC2)cc1OC,train,8
COc1ccc(C(=O)NCN2CCN(c3ccccc3)CC2)cc1OC,val,8
COc1ccc(C(=O)NCc2cc(C)nc3ccccc23)cc1OC,train,7
COc1ccc(C(=O)NCc2cc(C3CC3)n(C3CCCC3)n2)cc1,train,5
COc1ccc(C(=O)NCc2ccc(C)cc2)cc1OC,test,3
COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC,train,5
COc1ccc(C(=O)NCc2ccccc2)cc1OC,train,3
COc1ccc(C(=O)Nc2c(OC)c(OC)cc3c2C(=O)OC3)cc1OC,train,2
COc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1OC,train,5
COc1ccc(C(=O)Nc2cc(C)ccc2C)cc1OC,val,3
COc1ccc(C(=O)Nc2cc(Cl)cc(Cl)c2)cc1OC,train,6
COc1ccc(C(=O)Nc2cc3c(cc2C)OCO3)cc1OC,train,6
COc1ccc(C(=O)Nc2ccc(-c3nc4cc(Cl)cc(Cl)c4o3)cc2)cc1OC,train,6
COc1ccc(C(=O)Nc2ccc(-n3nc(C)c4ccccc4c3=O)cc2)cc1OC,test,7
COc1ccc(C(=O)Nc2ccc(-n3nc(C)cc3Cl)cc2)cc1OC,train,8
COc1ccc(C(=O)Nc2ccc(Br)c(C)c2)cc1OC,train,7
COc1ccc(C(=O)Nc2ccc(Br)cc2C)cc1OC,train,3
COc1ccc(C(=O)Nc2ccc(C(=O)c3nccn3C)cc2)cc1OC,train,7
COc1ccc(C(=O)Nc2ccc(C)cc2Br)cc1OC,train,3
COc1ccc(C(=O)Nc2ccc(CC#N)cc2)cc1OC,val,7
COc1ccc(C(=O)Nc2ccc(Cn3ccnc3)cc2)cc1OC,train,7
COc1ccc(C(=O)Nc2ccc(OCCCOc3ccc(NC(=O)c4ccc(OC)c(OC)c4)cc3OC)c(OC)c2)cc1OC,train,7
COc1ccc(C(=O)Nc2ccc(OCc3ccccc3)cc2)cc1OC,train,8
COc1ccc(C(=O)Nc2ccc3c(c2)CCCN3C(=O)C(C)(C)C)cc1OC,train,8
COc1ccc(C(=O)Nc2ccc3c(c2)CN(C(=O)c2ccccc2)CC3)c(OC)c1OC,train,5
COc1ccc(C(=O)Nc2ccc3c(c2)NC(=O)C(C)O3)cc1OC,train,6
COc1ccc(C(=O)Nc2ccc3ncn(C)c3c2)cc1OC,train,7
COc1ccc(C(=O)Nc2ccc3nn(-c4ccccc4)nc3c2)cc1OC,train,7
COc1ccc(C(=O)Nc2cccc(C(=O)OCC(=O)c3ccc(C)cc3)c2)cc1OC,train,7
COc1ccc(C(=O)Nc2cccc(C(=O)c3ccncc3)c2)cc1OC,val,8
COc1ccc(C(=O)Nc2cccc(C3OCCCO3)c2)cc1OC,train,8
COc1ccc(C(=O)Nc2ccccc2C(=O)N2CCCCC2C)c(OC)c1OC,train,3
COc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,6
COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2cccc(C)n2)cc1OC,train,5
COc1ccc(C(=O)Nc2ccccc2C(=O)OCC(=O)c2ccc(Cl)cc2)cc1OC,train,7
COc1ccc(C(=O)Nc2ccccc2C(C)C)cc1OC,val,4
COc1ccc(C(=O)Nc2ccn(C3CC(O)C(CO)O3)c(=O)n2)cc1,train,14
COc1ccc(C(=O)Nc2cnn(C(C)C)c2)cc1OC,train,7
COc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCCO4)cs2)cc1OC,train,6
COc1ccc(C(=O)Nc2nc(CC(=O)O)cs2)cc1OC,train,5
COc1ccc(C(=O)Nc2nc3ccccc3c(NCc3ccccc3)c2C#N)cc1,train,12
COc1ccc(C(=O)Nc2nc3ccccc3s2)cc1OC,train,6
COc1ccc(C(=O)Nc2sc(C)c(C)c2C(c2ccccn2)N2CCOCC2)cc1,train,5
COc1ccc(C(=O)Nc2sc(Nc3ccc(C)cc3)nc2C(N)=O)cc1OC,test,5
COc1ccc(C(=O)Nc2sc3c(c2C(=O)OC(C)C)CCCC3)cc1OC,train,3
COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1OC,train,15
COc1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCCCC3)cc1OC,train,5
COc1ccc(C(=O)O)c(O)c1,train,9
COc1ccc(C(=O)O)c(O)c1OC,train,11
COc1ccc(C(=O)O)cc1,train,11
COc1ccc(C(=O)O)cc1OC,test,6
COc1ccc(C(=O)O)cc1Oc1cc(C=O)ccc1O,train,7
COc1ccc(C(=O)O)cc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1N1CCCCC1,train,10
COc1ccc(C(=O)OC(C)C(O)c2ccc(OC)cc2)cc1,train,15
COc1ccc(C(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)cc1OC,train,11
COc1ccc(C(=O)OC2C=COC=C3C2N2C(=O)C4(OC)SSSSC2(C(=O)N4C)C3O)cc1Oc1cc(C=O)ccc1O,test,16
COc1ccc(C(=O)OC2C=COC=C3C2N2C(=O)C4SSSSC2(C(=O)N4C)C3O)cc1Oc1cc(C=O)ccc1O,train,9
COc1ccc(C(=O)OC2C=COC=C3C=C4C(=O)N(C)C(=O)C(=O)N4C32)cc1Oc1cc(C=O)ccc1O,train,18
COc1ccc(C(=O)OC2CC3CCC(C2)N3C(C)=O)cc1OC,train,30
COc1ccc(C(=O)OC2CC3CCC(C2)N3C)cc1OC,val,12
COc1ccc(C(=O)OC2CCC3(C)C(CCC4C3CCC3(C)C4CC4OC5(CCC(C)CO5)C(C)C43)C2)cc1,val,15
COc1ccc(C(=O)OC2CCC3(C)C4CCC5C6(O)C(O)C(O)C7C(CN8CC(C)CCC8C7(C)O)C6CC53OC24O)cc1OC,train,53
COc1ccc(C(=O)OC2CCC3(C)C4CCC5C6(O)CC(O)C7(O)C(CN8CC(C)CCC8C7(C)O)C6(O)CC53OC24O)cc1OC,train,6
COc1ccc(C(=O)OCC2CCCN3CCCCC23)cc1,train,2
COc1ccc(C(=O)Oc2ccc3c(-c4ccc(OC)cc4)cc(=O)oc3c2)cc1,train,1
COc1ccc(C(=O)Oc2cccc(NC(=O)c3ccco3)c2)cc1OC,train,4
COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3cc(I)ccc23)cc1,train,2
COc1ccc(C(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1,train,10
COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,train,5
COc1ccc(C(=O)c2ccc(Cl)cc2)c(O)c1,val,16
COc1ccc(C(=O)c2ccc(O)cc2)c(O)c1O,train,7
COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1,train,15
COc1ccc(C(=O)c2ccccc2)c(O)c1,train,44
COc1ccc(C(=O)c2ccccc2-c2ccc3c(c2)S(=O)(=O)Cc2cc(C(=O)NCc4ccc(C)cc4)sc2-3)cc1,train,12
COc1ccc(C(=O)c2ccccc2O)c(O)c1,train,34
COc1ccc(C(=O)c2cn(C(C)C)c3ncnc(N)c23)cc1NC(=O)Nc1ccc(Cl)cc1Cl,test,10
COc1ccc(C(=O)c2cn(CCCCCO)c3ccccc23)c2ccccc12,train,1
COc1ccc(C(=O)c2cocc2C(=O)O)cc1OC,train,6
COc1ccc(C(=O)c2nccc3cc(OC)c(OC)cc23)cc1OC,train,5
COc1ccc(C(=O)c2sc(Nc3ccc(F)cc3)nc2N)cc1OC,train,4
COc1ccc(C(=O)c2sc(Nc3cccc(F)c3)nc2N)cc1OC,val,6
COc1ccc(C(=O)c2sc3nc(C)cc(C)c3c2N)cc1OC,train,4
COc1ccc(C(=O)n2nc(-c3ccccc3)c(Br)c2N)cc1OC,train,2
COc1ccc(C(=O)n2nc(C)cc2C)cc1OC,train,2
COc1ccc(C(=S)N2CCCCC2)cc1OC(=O)c1cc(OC)c(OC)c(OC)c1,train,3
COc1ccc(C(C(=O)NC2CCCCC2)N(C=O)Cc2ccco2)cc1,train,1
COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(=O)CCC(C)C)cc1,test,1
COc1ccc(C(C(=O)NC2CCCCC2)N(Cc2ccco2)C(C)=O)cc1,train,1
COc1ccc(C(C(=O)NCc2ccccc2)N(C=O)Cc2ccco2)cc1,train,1
COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(=O)CCC(C)C)cc1,train,1
COc1ccc(C(C(=O)NCc2ccccc2)N(Cc2ccco2)C(C)=O)cc1,val,1
COc1ccc(C(C(=O)O)C2=CCCCC2)cc1,train,6
COc1ccc(C(C)=NN=C(C)c2ccc(OC)cc2OC)c(OC)c1,train,5
COc1ccc(C(C)=O)c(O)c1,train,14
COc1ccc(C(C)=O)c(O)c1O,train,6
COc1ccc(C(C)=O)c(O)c1OC,train,4
COc1ccc(C(C)=O)c(OC)c1,val,2
COc1ccc(C(C)=O)c(OC2OC(COC3OCC(O)(CO)C3O)C(O)C(O)C2O)c1,train,2
COc1ccc(C(C)C(=O)c2ccc(O)cc2O)cc1,test,36
COc1ccc(C(C)NC(=O)C2CCN(c3cnc4nccnc4c3)CC2)cc1OC,train,14
COc1ccc(C(C)NC(=O)COC(=O)c2sccc2C)cc1,train,4
COc1ccc(C(C)Nc2nnc(-c3ccc(-n4cnc(C)c4)c(OC)n3)cc2C)cc1,train,5
COc1ccc(C(CC(=O)N2CCCC2)c2c(OC)cc(OC)c3c(-c4ccccc4)cc(=O)oc23)cc1,train,5
COc1ccc(C(CC(=O)N2CCOCC2)c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)cc1,test,38
COc1ccc(C(CC(=O)NC2CCN(CC(N)=O)CC2)c2c(O)cc(C)oc2=O)c(OC)c1OC,train,47
COc1ccc(C(CC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)NC(=O)C(F)(F)F)cc1,train,11
COc1ccc(C(CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1,train,10
COc1ccc(C(CC2OC(=O)c3ccccc32)=NNC(N)=O)cc1,train,10
COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1,train,45
COc1ccc(C(CN)C2(O)CCCCC2)cc1,train,28
COc1ccc(C(CNC(=O)C(C)C)c2c[nH]c3ccccc23)cc1,train,10
COc1ccc(C(CNC(=O)CCC2NC(=O)c3ccccc3NC2=O)c2c[nH]c3ccccc23)cc1,train,16
COc1ccc(C(CNC(=O)COc2ccc(C)cc2)c2c[nH]c3ccccc23)cc1,val,10
COc1ccc(C(CNC(=O)COc2ccc(F)cc2)c2c[nH]c3ccccc23)cc1,test,9
COc1ccc(C(CNC(=O)COc2cccc(C)c2)c2c[nH]c3ccccc23)cc1,train,10
COc1ccc(C(CNC(=O)COc2ccccc2)c2c[nH]c3ccccc23)cc1,test,5
COc1ccc(C(CNC(=O)COc2ccccc2C)c2c[nH]c3ccccc23)cc1,train,8
COc1ccc(C(CNC(=O)COc2ccccc2OC)c2c[nH]c3ccccc23)cc1,train,10
COc1ccc(C(CNC(=O)c2cc3ccccc3oc2=O)c2c[nH]c3ccccc23)cc1,train,5
COc1ccc(C(CNC(=O)c2ccc(Br)o2)c2c[nH]c3ccccc23)cc1,train,5
COc1ccc(C(CNC(=O)c2ccc(F)cc2)c2c[nH]c3ccccc23)cc1,train,9
COc1ccc(C(CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)N2CCC(C)CC2)cc1,train,9
COc1ccc(C(CNC(=O)c2cccc(OC)c2)c2c[nH]c3ccccc23)cc1,train,11
COc1ccc(C(CNC(=O)c2ccccc2)c2c[nH]c3ccccc23)cc1,train,10
COc1ccc(C(CNC(=O)c2ccccc2F)c2c[nH]c3ccccc23)cc1,train,5
COc1ccc(C(CNC(=O)c2ccccc2OC)c2c[nH]c3ccccc23)cc1,train,9
COc1ccc(C(CNC(=O)c2ccco2)c2c[nH]c3ccccc23)cc1,train,8
COc1ccc(C(CNC(=O)c2cccs2)c2c[nH]c3ccccc23)cc1,train,7
COc1ccc(C(CNC(C)=O)C2=CCCCC2)cc1,train,6
COc1ccc(C(C[N+](C)(C)[O-])C2(O)CCCCC2)cc1,test,24
COc1ccc(C(F)(F)F)cc1NC(=O)c1ccc2nccn2n1,train,5
COc1ccc(C(N)=O)cn1,val,5
COc1ccc(C(NC(=O)C(C)C)c2nccc3cc(OC)c(OC)cc23)cc1OC,val,3
COc1ccc(C(NC(=O)C(CCSC)Nc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)C(C)C)cc1OC,test,61
COc1ccc(C(NC(=O)CC(NOC(=O)CC2c3ccccc3-c3ccccc32)C(=O)O)c2ccc(OC)cc2)cc1,val,6
COc1ccc(C(NC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)C(C)C)cc1OC,train,55
COc1ccc(C(NC(=O)NCCc2c[nH]c3ccc(F)cc23)C(C)C)cc1OC,train,14
COc1ccc(C(NC(=O)c2c[nH]c(-c3cccnn3)nc2=O)c2ccc(OC)cc2)cc1,train,6
COc1ccc(C(O)(c2cncnc2)C2CC2)cc1,test,4
COc1ccc(C(O)C(=O)O)cc1O,val,6
COc1ccc(C(O)C(C)NC(C)C(O)c2ccc(OC)cc2)cc1,test,5
COc1ccc(C(O)C(C)OC2OC(CO)C(O)C(O)C2O)cc1,val,17
COc1ccc(C(O)C(C)Oc2ccc(C3OC(c4ccc(OC(C)C(O)c5ccc(OC)c(OC)c5)c(OC)c4)C(C)C3C)cc2OC)cc1OC,val,5
COc1ccc(C(O)C(C)Oc2ccc(C3OC(c4ccc(OC(C)C(O)c5ccc6c(c5)OCO6)c(OC)c4)C(C)C3C)cc2OC)cc1OC,train,5
COc1ccc(C(O)C2c3cc4c(cc3CC[N+]2(C)C)OCO4)cc1O,train,1
COc1ccc(C(O)CNC(=O)C=Cc2ccccc2)cc1,train,11
COc1ccc(C(O)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1,train,4
COc1ccc(C(OC2OC(CO)C(O)C(O)C2O)C(C)O)cc1,train,12
COc1ccc(C(OC2OC(CO)C(O)C(O)C2O)C(CO)Oc2ccc(C=CCO)cc2OC)cc1O,train,12
COc1ccc(C(OCC2OC(n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1,train,9
COc1ccc(C(OCC2OC(n3cnc4c(N)ncnc43)CC2O)(c2ccccc2)c2ccc(OC)cc2)cc1,train,6
COc1ccc(C(Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)C(C)NC(=O)C2CC2)cn1,train,8
COc1ccc(C(c2c(O)[nH]c(=S)n(-c3ccccc3)c2=O)c2c(O)[nH]c(=S)n(-c3ccccc3)c2=O)cc1CN1CC2CC(C1)c1cccc(=O)n1C2,test,43
COc1ccc(C(c2c(O)[nH]c(=S)n(CCC3=CCCCC3)c2=O)c2c(O)[nH]c(=S)n(CCC3=CCCCC3)c2=O)cc1CN1CC2CC(C1)c1cccc(=O)n1C2,train,40
COc1ccc(C(c2c(O)c3ccccc3n(-c3ccccc3)c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1OC,train,6
COc1ccc(C(c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)c2c(O)n(-c3ccccc3)c(=S)n(-c3ccccc3)c2=O)cc1CN1CC2CC(C1)c1cccc(=O)n1C2,val,34
COc1ccc(C(c2c[nH]c3ccccc23)N(C)C(=O)COc2ccc(F)cc2)cc1,train,5
COc1ccc(C(c2sc3ncnn3c2O)N(C)C2CCCCC2)c(OC)c1OC,train,10
COc1ccc(C)c2c(=O)c(CC=C(C)C)c(O)oc12,val,11
COc1ccc(C)c2sc(N(Cc3ccco3)C(=O)Cc3ccc4c(c3)OCO4)nc12,train,5
COc1ccc(C)cc1N,train,8
COc1ccc(C)cc1NC(=O)C(=O)NCc1ccccc1,train,3
COc1ccc(C)cc1NC(=O)CSc1nc(=O)c2ccccc2[nH]1,train,5
COc1ccc(C)cc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1C,train,5
COc1ccc(C)cc1NC(=O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21,test,3
COc1ccc(C)cc1NC(=O)N1CCC(c2cc(N)on2)CC1,train,5
COc1ccc(C)cc1NC(=O)c1ccc(C(=O)Nc2cc(C)ccc2OC)nc1,train,5
COc1ccc(C)cc1S(=O)(=O)N1CCN(Cc2nc(-c3cccs3)cs2)CC1,val,5
COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1,train,10
COc1ccc(C2(C(=O)N3CCCC(c4noc(-c5cccc(OC)c5)n4)C3)CC2)cc1,train,4
COc1ccc(C2(C(=O)NCCc3c[nH]c4ccc(F)cc34)CCOCC2)cc1,train,5
COc1ccc(C2(C(=O)Nc3cc(-c4nnc(C)o4)sc3C)CC2)cc1,train,5
COc1ccc(C2(C(=O)Nc3ccc(Br)cc3)CCCC2)cc1,train,3
COc1ccc(C2(CCNC(=O)CCC(=O)OCC(=O)C3(O)CCC4C5CC=C6CC(=O)CCC6(C)C5C(O)CC43C)CC(C)N(C)CC2C)cc1,train,42
COc1ccc(C2(CCNCc3ccc(OC)c(OC)c3)CCOC(C)(C)C2)cc1,train,2
COc1ccc(C2(CNC(=O)C(C)(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)nc1,val,5
COc1ccc(C2(CNC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)Nc3ccc([N+](=O)[O-])cc3)CCCCC2)cc1,train,14
COc1ccc(C2(CNC(=O)NC(Cc3ccccc3)C(=O)O)CCOCC2)cc1,train,8
COc1ccc(C2(CNC(=O)NC3CCOCC3)CCOCC2)cc1,train,6
COc1ccc(C2(CNC(=O)c3ccc(NC(=O)c4ccco4)cc3)CCOCC2)cc1,train,10
COc1ccc(C2(O)CCC(N3CCC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)cn1,train,13
COc1ccc(C2(O)c3c(O)c(=CCC(C)=O)ccc3=NC(=O)C2OC)cc1,train,1
COc1ccc(C2(O)c3c(O)c(=CCC4(C)CCC(C)(C)C(OC)O4)ccc3=NC(=O)C2OC)cc1,train,2
COc1ccc(C2(O)c3c(O)c(=CCC4(C)CCC(C)(C)CO4)ccc3=NC(=O)C2OC)cc1,train,1
COc1ccc(C2(O)c3c(O)cccc3NC(=O)C2OC)cc1,train,1
COc1ccc(C2(O)c3c(ccc(CC=C(C)C)c3O)NC(=O)C2OC)cc1,train,23
COc1ccc(C2(O)c3c(ccc4c3OC(C)(C)C(O)C4)NC(=O)C2OC)cc1,train,1
COc1ccc(C2(O)c3c(ccc4c3OC(C)(C)C=C4)NC(=O)C2OC)cc1,train,1
COc1ccc(C2(O)c3c(ccc4c3OC(C)(CCC=C(C)C)C=C4)NC(=O)C2OC)cc1,train,4
COc1ccc(C2(O)c3ccccc3NC(=O)C2O)cc1,train,2
COc1ccc(C2(c3nc(-c4ccc(=O)[nH]c4)no3)CC2)cc1,train,7
COc1ccc(C23C=C4C5CC6(O)CC7N(CCC57c5ccc(OC)c(OC)c5)C4(CC2NCC3)O6)cc1OC,train,17
COc1ccc(C23CCC(=O)C=C2N(C)CC3)cc1OC,val,24
COc1ccc(C23Oc4cc(OC)cc(OC)c4C2(O)C(O)C(C(=O)O)C3c2ccccc2)cc1,train,9
COc1ccc(C23Oc4cc(OC)cc(OC)c4C2(O)C(O)C(C(N)=O)C3c2ccccc2)cc1,val,12
COc1ccc(C23Oc4cc5c(c(OC)c4C2(O)C(O)C(C(=O)N(C)C)C3c2ccccc2)OCO5)cc1,train,3
COc1ccc(C2=C(C(C)=O)C(C)Nc3c2c(=O)n(C)c(=O)n3C)cc1,val,8
COc1ccc(C2=CC(=O)OC2Cc2ccc(O)cc2)c(O)c1,train,10
COc1ccc(C2=CSC3=NCCN23)cc1Br,train,3
COc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)N=C3C=CC(C)=CN32)cc1,train,3
COc1ccc(C2=NC(c3ccc(Cl)cc3)C(c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1,train,18
COc1ccc(C2=NCCN2)cc1-c1cn(-c2cccc(C3=NCCN3)c2)nn1,train,1
COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCCCCOc1ccc(-c2nn[nH]n2)cc1,train,2
COc1ccc(C2=NN(C3CCCCCC3)C(=O)C2(C)C)cc1OCc1ccccn1,train,1
COc1ccc(C2=NN(C3CCCCCC3)C(=O)C3CC=CCC23)cc1OCCCCOc1ccc(-c2nn[nH]n2)cc1,train,3
COc1ccc(C2=NN(S(C)(=O)=O)C(c3cccs3)C2)c(OC)c1,test,4
COc1ccc(C2=NOC(=O)C2=Cc2cccc([N+](=O)[O-])c2O)cc1OC,train,3
COc1ccc(C2C(C#N)C(=N)OC3=CC(c4cccc5ccccc45)CC(=O)C32)cc1,train,1
COc1ccc(C2C(C(=O)NCCc3c[nH]c4ccccc34)c3ccccc3C(=O)N2C)cc1OC,train,15
COc1ccc(C2C(C(=O)NCc3ccncc3)OCC(=O)N2C2CC2)cc1,train,12
COc1ccc(C2C(C(=O)O)C(C(=O)O)C2c2ccc(OC)cc2OC2OC(CO)C(O)C(O)C2O)c(OC2OC(CO)C(O)C(O)C2O)c1,test,11
COc1ccc(C2C(C(=O)OCCOc3ccccc3)=C(C)N=C3CC(C)(C)CC(=O)C32)cc1Br,train,8
COc1ccc(C2C(C(N)=O)C(C)=Nc3nc(CCCO)nn32)cc1,test,9
COc1ccc(C2C3C(=O)CC(C)CC3=Nc3ccccc3N2C(C)=O)cc1,train,5
COc1ccc(C2C3CCCCC3(O)CCN2C(=O)C2c3ccccc3Oc3ccccc32)c(OC)c1,val,3
COc1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(C(C)C)cc2)c(OC)c1,train,4
COc1ccc(C2C3CCCCC3(O)CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)c(OC)c1,val,4
COc1ccc(C2C3CCCCC3(O)CCN2C(=O)c2cccc(F)c2)c(OC)c1,test,3
COc1ccc(C2C3CCCCC3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)cc1,test,3
COc1ccc(C2CC(=O)C3C(=Nc4ccccc4NC3c3cc(Br)c(O)c(OC)c3)C2)cc1OC,val,8
COc1ccc(C2CC(=O)C3C(=Nc4ccccc4NC3c3ccncc3)C2)cc1,train,6
COc1ccc(C2CC(=O)N(C)C3=C2C(=O)CC(C)(C)C3)cc1OC,train,4
COc1ccc(C2CC(=O)Nc3ccc4ccccc4c32)c(OC)c1,train,4
COc1ccc(C2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCCc1ccc2c(c1)CCO2,train,38
COc1ccc(C2CC(=O)Oc3cc(O)cc(O)c32)cc1,train,29
COc1ccc(C2CC(=O)Oc3ccc4c(c32)OC(=Cc2cc(OC)c(OC)cc2OC)C4=O)cc1O,train,53
COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1,train,54
COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1O,train,492
COc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1OC,train,2
COc1ccc(C2CC(=O)c3c(O)cc(OC)cc3O2)cc1,train,51
COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4O)cc3O2)cc1,train,82
COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1,val,175
COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(CO)C(O)C(O)C4OC4OC(C)C(O)C(O)C4O)cc3O2)cc1O,train,135
COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1,train,334
COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O,train,415
COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1OC,train,71
COc1ccc(C2CC(=O)c3c(O)cccc3O2)cc1OC,train,2
COc1ccc(C2CC(=O)c3c(OC)cc(OC)cc3O2)cc1,train,2
COc1ccc(C2CC(=O)c3c(OC)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O,train,92
COc1ccc(C2CC(=O)c3c(cc(O)c(CC=C(C)C)c3O)O2)cc1,train,29
COc1ccc(C2CC(=O)c3c(ccc(O)c3O)O2)cc1OC,train,2
COc1ccc(C2CC(=O)c3cc(Cl)ccc3O2)cc1OC,train,3
COc1ccc(C2CC(=O)c3ccc(OC4OC(CO)C(O)C(O)C4O)c(O)c3O2)cc1O,train,2
COc1ccc(C2CC(=O)c3ccc(OC4OC(COC(C)=O)C(O)C(O)C4O)c(O)c3O2)cc1O,train,1
COc1ccc(C2CC(=O)c3ccccc3O2)cc1,val,12
COc1ccc(C2CC(=O)c3ccccc3O2)cc1OC,train,4
COc1ccc(C2CC(c3c(O)cc(C)oc3=O)=Nc3c(C(=O)Nc4ccccc4)cnn32)cc1,train,10
COc1ccc(C2CC(c3cccc(NS(C)(=O)=O)c3)=NN2C(=O)C2CCCCC2)cc1,train,13
COc1ccc(C2CC(c3ccccc3)=NN2c2ccc(S(N)(=O)=O)cc2)cc1,train,5
COc1ccc(C2CC(c3ccccc3F)n3nnnc3N2)cc1OC,train,3
COc1ccc(C2CC(c3cccs3)=NN2C(=O)c2ccco2)cc1OC,train,1
COc1ccc(C2CC(c3ccsc3)=NN2C(C)=O)cc1O,train,5
COc1ccc(C2CCCN2C(=O)C(CCSC)Nc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c(OC)c1,train,61
COc1ccc(C2CCCN2C(=O)c2cc(=O)c(OCc3ccccc3)co2)c(OC)c1,val,4
COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,train,15
COc1ccc(C2COc3c(ccc(O)c3OC)C2)c(OC)c1O,train,5
COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1,train,46
COc1ccc(C2COc3cc(O)ccc3C2)c(O)c1OC,train,2
COc1ccc(C2Cc3cccc(O)c3C(=O)O2)cc1,train,10
COc1ccc(C2Cc3cccc(O)c3C(=O)O2)cc1OC,train,8
COc1ccc(C2NC(C(=O)O)CS2)cc1CN1CCOCC1,train,5
COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1CN1CCN(c2ccccc2F)CC1,test,5
COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1COC(=O)COc1ccc(Cl)cc1Cl,test,4
COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1COc1ccccc1C1CCCCC1,train,6
COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1CSc1nnc(-c2ccccc2)o1,train,6
COc1ccc(C2NC(C(=O)O)Cc3c2[nH]c2ccccc32)cc1OC,train,6
COc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1COc1ccccc1C1CCCCC1,train,2
COc1ccc(C2Nc3cccc(O)c3C(=O)N2Cc2ccccc2)cc1COc1ccc(NC(C)=O)cc1,train,14
COc1ccc(C2Nc3ccccc3C(=O)N2Cc2ccco2)cc1COc1c(C)cc(NC(C)=O)cc1C,val,19
COc1ccc(C2Nc3ccccc3N=C3CC(c4ccccc4Cl)CC(=O)C32)cc1O,train,6
COc1ccc(C2Nn3c(nnc3-c3cc4ccccc4o3)S2)cc1,train,5
COc1ccc(C2OC(c3ccc(O)cc3)C(C)C2C)cc1OC,val,19
COc1ccc(C2OC(c3ccc(OC)c(OC)c3)C(C)C2C)cc1OC,val,133
COc1ccc(C2OCC3(O)C(c4ccc(OC)c(OC)c4)OCC23)cc1OC,train,13
COc1ccc(C2OCC3(OC(C)=O)C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)cc1OC,train,3
COc1ccc(C2OCC3C(c4cc(OC)c(OC)c(OC)c4)OCC23)cc1OC,train,102
COc1ccc(C2OCC3C(c4cc(OC)c5c(c4)OCO5)OCC23)cc1OC,train,14
COc1ccc(C2OCC3C(c4ccc(OC)c(O)c4)OCC23)cc1O,train,23
COc1ccc(C2OCC3C(c4ccc(OC)c(OC)c4)OCC23)cc1OC,train,153
COc1ccc(C2OCC3C(c4ccc(OC5OC(CO)C(O)C(O)C5O)c(OC)c4)OCC23)cc1OC,train,98
COc1ccc(C2OCC3C(c4ccc5c(c4)OCO5)OCC23)cc1OC,val,51
COc1ccc(C2OCC3OC(OC4C(O)CNC24)C(O)C3O)cc1,train,6
COc1ccc(C2Oc3c(OC)cc(CCCO)cc3C2CO)cc1OC1OC(CO)C(O)C(O)C1O,test,24
COc1ccc(C2Oc3c(OC)cc(CCCO)cc3C2COC2OC(CO)C(O)C(O)C2O)cc1OC,train,9
COc1ccc(C2Oc3c(c(O)cc(O)c3C3C(=O)c4c(O)cc(O)cc4OC3c3ccc(O)cc3)C(=O)C2O)cc1O,train,3
COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(O)cc2)cc1,train,16
COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2C2C(=O)c3c(O)cc(O)cc3OC2c2ccc(OC)cc2)cc1,train,34
COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2OC(C)=O)cc1O,test,1
COc1ccc(C2Oc3cc(O)cc(O)c3C(=O)C2c2c(O)cc3c(c2O)CC(O)C(c2ccc(O)cc2)O3)cc1,train,13
COc1ccc(C2Oc3cc(OC)cc(OC)c3CC2O)cc1,test,12
COc1ccc(C2Oc3cc4c(c(O)c3C2C(=O)c2ccc(O)cc2O)C(=O)CC(c2ccc(O)cc2)O4)cc1,train,5
COc1ccc(C2Oc3ccc(C4Oc5cc(O)cc(O)c5C(=O)C4O)cc3OC2CO)cc1O,train,144
COc1ccc(C2Oc3ccc(C=Cc4cc(O)cc(O)c4)cc3C2c2cc(O)cc(O)c2)cc1,train,1
COc1ccc(C2Oc3ccc(C=Cc4cc(O)cc(O)c4)cc3C2c2cc(O)cc(OC)c2)cc1,train,1
COc1ccc(C2Oc3ccc(C=Cc4cc(O)cc(OC)c4)cc3C2c2cc(O)cc(O)c2)cc1,train,1
COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2O)cc1,train,5
COc1ccc(C2Sc3ccccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1,val,22
COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1,train,8
COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2ccc(OC)c(OC)c2)cc1,val,7
COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)C=Cc2ccccc2)cc1,train,8
COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2ccccc2Br)cc1,train,7
COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)c2cccs2)cc1,train,8
COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(=O)NC2CCCCC2)cc1,train,4
COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(=O)Nc2ccc(C)cc2)cc1,train,8
COc1ccc(C2c3[nH]c4ccccc4c3CCN2CC(=O)Nc2cccc3ccccc23)cc1,val,8
COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(C)cc2)cc1,train,2
COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(Cl)cc2)cc1,train,6
COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccc(F)cc2)cc1,train,3
COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2cccc(F)c2)cc1,train,2
COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccccc2Cl)cc1,train,2
COc1ccc(C2c3[nH]c4ccccc4c3CCN2Cc2ccccc2F)cc1,train,2
COc1ccc(C2c3c([nH]c(SCc4ccc(C)cc4)nc3=O)N=C3CCCC(=O)C32)cc1OC,train,5
COc1ccc(C2c3c(cn(C(C)=O)c3O)Nc3cccc4c3c2cn4C(C)C)c(OC)c1OC,train,55
COc1ccc(C2c3cc(OC)c(OC)cc3CC(C)C2C)cc1OC,train,35
COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)NC(CC(C)C)C(=O)O)cc1,train,9
COc1ccc(C2c3cc(OC)c(OC)cc3CCN2C(=O)NC(CCSC)C(=O)O)cc1,train,10
COc1ccc(C2c3sc(=O)[nH]c3Sc3c2c(O)n(-c2ccc(C)cc2)c3O)cc1,val,5
COc1ccc(C=C(C#N)C(=O)OC(C)C)c(OC)c1OC,train,4
COc1ccc(C=C(C#N)c2cccnc2)cc1OC,train,5
COc1ccc(C=C(C)C(=O)Nc2ccc(C(=O)NC(CC#N)C(=O)Nc3ccc(C(=O)Nc4ccc(C(=O)Nc5ccc(C(=O)O)c(O)c5OC)c(O)c4OC)cc3)cc2)cc1,train,1
COc1ccc(C=C2C(=O)Nc3cc(OC)c(OC)cc32)cc1O,train,4
COc1ccc(C=C2C(=O)ON=C2c2ccccc2)cc1,test,20
COc1ccc(C=C2CCCN=C2c2cccnc2)c(OC)c1,train,4
COc1ccc(C=C2CCc3ccccc3C2=O)cc1,train,3
COc1ccc(C=C2CCc3ccccc3C2=O)cc1COc1c(Cl)cc(Cl)cc1Cl,test,4
COc1ccc(C=C2CCc3ccccc3C2=O)cc1COc1ccc([N+](=O)[O-])c(C)c1,val,3
COc1ccc(C=C2CN(C)CC(=Cc3c[nH]c4ccccc34)C2=O)cc1OC,train,9
COc1ccc(C=C2OC(=O)C=C2c2cc(Br)c(O)c(Br)c2)cc1Br,train,1
COc1ccc(C=C2Oc3c(ccc4c3C(C3=Cc5ccccc5OC3)CC(=O)O4)C2=O)c(OC)c1OC,train,31
COc1ccc(C=C2Oc3c(ccc4c3C(c3ccc(O)cc3)CC(=O)O4)C2=O)c(OC)c1OC,train,32
COc1ccc(C=C2Oc3c(ccc4c3C(c3ccnc5ccccc35)CC(=O)O4)C2=O)cc1O,train,15
COc1ccc(C=C2Oc3cc(O)cc(O)c3C2=O)cc1O,train,12
COc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1,train,4
COc1ccc(C=C2Oc3cc(OC(=O)c4ccc(OC)c(OC)c4)ccc3C2=O)cc1,train,2
COc1ccc(C=C2Oc3cc(OC(=O)c4ccc(OC)cc4)ccc3C2=O)cc1,train,4
COc1ccc(C=C2Oc3cc(OC(C)=O)ccc3C2=O)cc1,train,2
COc1ccc(C=C2Oc3cc(OCC(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)ccc3C2=O)c(OC)c1OC,train,13
COc1ccc(C=C2Oc3cc(OCC(=O)NC(Cc4ccc(O)cc4)C(=O)O)ccc3C2=O)cc1OC,train,77
COc1ccc(C=C2Oc3cc(OCC(=O)OC(C)C)ccc3C2=O)cc1,train,4
COc1ccc(C=C2Oc3cc(OCC(N)=O)ccc3C2=O)cc1OC,test,6
COc1ccc(C=C2Oc3ccc(Br)cc3C2=O)cc1,train,2
COc1ccc(C=C2Oc3ccc(Cl)cc3C2=O)cc1OC,train,2
COc1ccc(C=C2c3cc(C)ccc3-c3ncccc32)cc1,val,2
COc1ccc(C=CC(=O)C2CC2)cc1COc1ccc([N+](=O)[O-])cc1,train,4
COc1ccc(C=CC(=O)C=Cc2ccc(OC)cc2)cc1,train,15
COc1ccc(C=CC(=O)C=Cc2ccc(OC)cc2OC)c(OC)c1,train,4
COc1ccc(C=CC(=O)CC(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC,train,5
COc1ccc(C=CC(=O)CC(=O)C=Cc2cccc(O)c2OC)cc1O,train,5
COc1ccc(C=CC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1OC,train,1
COc1ccc(C=CC(=O)N2CCCC2)cc1,test,7
COc1ccc(C=CC(=O)N2CCCCC2)cc1OC,train,20
COc1ccc(C=CC(=O)N2CCc3c([nH]c4ccccc34)C2c2ccc(OC)cc2)cc1,test,8
COc1ccc(C=CC(=O)Nc2ccc(C(C)=O)cc2)cc1OC,train,5
COc1ccc(C=CC(=O)Nc2ccc(NC(C)=O)cc2)cc1,train,6
COc1ccc(C=CC(=O)Nc2ccc(NC(C)=O)cc2)cc1OC,test,7
COc1ccc(C=CC(=O)Nc2ccc(OC)c(OC)c2)cc1OC,train,7
COc1ccc(C=CC(=O)Nc2cccc(C(C)=O)c2)cc1OC,train,6
COc1ccc(C=CC(=O)Nc2cccc3ccccc23)cc1OC,train,6
COc1ccc(C=CC(=O)Nc2ccccc2)cc1,train,7
COc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OC,train,19
COc1ccc(C=CC(=O)O)c(OC2OC(CO)C(O)C(O)C2O)c1,train,202
COc1ccc(C=CC(=O)O)cc1,val,28
COc1ccc(C=CC(=O)O)cc1COc1ccccc1,train,4
COc1ccc(C=CC(=O)O)cc1O,train,39
COc1ccc(C=CC(=O)O)cc1OC,train,46
COc1ccc(C=CC(=O)O)cc1OC1OC(C(=O)O)C(O)C(O)C1O,train,14
COc1ccc(C=CC(=O)O)cc1S(=O)(=O)NCCCO,train,7
COc1ccc(C=CC(=O)OC(C(=O)O)C(O)(Cc2ccc(O)c(O)c2)C(=O)O)cc1O,train,9
COc1ccc(C=CC(=O)OC2C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C(O)C2O)cc1,train,31
COc1ccc(C=CC(=O)OC2C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C(O)C2OC2OC(CO)C(O)C(O)C2O)cc1,train,24
COc1ccc(C=CC(=O)OC2C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C(OC(C)=O)C2OC(C)=O)cc1,train,12
COc1ccc(C=CC(=O)OC2C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C(OC(C)=O)C2OC(C)=O)cc1O,train,10
COc1ccc(C=CC(=O)OC2C(C)OC(OC3C=C(CO)C4C(OC5OC(CO)C(O)C(O)C5O)OC=CC34)C(O)C2O)cc1O,train,12
COc1ccc(C=CC(=O)OC2C(O)C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C2O)cc1OC,train,13
COc1ccc(C=CC(=O)OC2C(O)C(C)OC(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)C2OC(C)=O)cc1,train,11
COc1ccc(C=CC(=O)OC2C(O)CC(O)(C(=O)O)CC2O)cc1O,train,2
COc1ccc(C=CC(=O)OC2C(O)CC(O)(C(=O)O)CC2OC(=O)C=Cc2ccc(O)c(O)c2)cc1O,train,12
COc1ccc(C=CC(=O)OC2C(OC3C4C=COC(OC5OC(CO)C(O)C(O)C5O)C4C4(CO)OC34)OC(C)C(O)C2OC(C)=O)cc1,train,14
COc1ccc(C=CC(=O)OC2C3C=COC(OC4OC(CO)C(O)C(O)C4O)C3C3(CO)OC23)cc1O,train,22
COc1ccc(C=CC(=O)OC2CC(C)(O)C3C(OC4OC(CO)C(O)C(O)C4O)OC=CC23O)cc1,train,9
COc1ccc(C=CC(=O)OCC(O)C(=O)O)cc1O,train,1
COc1ccc(C=CC(=O)OCC(O)COC(=O)C=Cc2ccc(O)cc2)cc1,train,9
COc1ccc(C=CC(=O)OCC2OC(OC(CCc3ccc(O)c(O)c3)CC(=O)CCc3ccc(O)c(O)c3)C(O)C(O)C2O)cc1OC,train,30
COc1ccc(C=CC(=O)OCC2OC(OC(CCc3ccc(O)cc3)CC(=O)CCc3ccc(O)cc3)C(O)C(O)C2O)cc1OC,train,32
COc1ccc(C=CC(=O)Oc2ccc(C(C)C)cc2)c(OC)c1,train,3
COc1ccc(C=CC(=O)c2c(O)cc(OC)cc2OC)cc1,train,12
COc1ccc(C=CC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)cc2O)cc1,train,26
COc1ccc(C=CC(=O)c2c(O)cc(OC3OC(COC4OC(C)C(O)C(O)C4O)C(O)C(O)C3O)cc2OC)cc1O,test,12
COc1ccc(C=CC(=O)c2c(OC)cc(O)cc2OC)cc1,train,30
COc1ccc(C=CC(=O)c2c(OC)cc(OC)c(CC=C(C)C)c2OC)cc1,train,30
COc1ccc(C=CC(=O)c2c(OC)cc(OC)cc2OC)cc1,train,1
COc1ccc(C=CC(=O)c2cc(O)ccc2O)cc1,train,10
COc1ccc(C=CC(=O)c2ccc(NC(C)=O)cc2)cc1,train,6
COc1ccc(C=CC(=O)c2ccc(NC(C)=O)cc2)cc1OC,train,7
COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1,val,1
COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1COc1ccccc1C1CCCCC1,train,10
COc1ccc(C=CC(=O)c2ccc(O)cc2)cc1CSc1nc2ccccc2[nH]1,train,10
COc1ccc(C=CC(=O)c2ccc(O)cc2C)cc1,train,4
COc1ccc(C=CC(=O)c2ccc(O)cc2O)cc1,train,9
COc1ccc(C=CC(=O)c2ccc(O)cc2O)cc1OC,train,2
COc1ccc(C=CC(=O)c2ccc(OC(=O)c3cccs3)cc2)c(OC)c1OC,train,6
COc1ccc(C=CC(=O)c2ccc(OC)c3c2OC(C)(C)C=C3)cc1,val,4
COc1ccc(C=CC(=O)c2ccc(OC)cc2)cc1,train,12
COc1ccc(C=CC(=O)c2ccc(OC)cc2OC)c(OC)c1,val,1
COc1ccc(C=CC(=O)c2ccc3c(c2)OCCO3)c(OC)c1OC,train,3
COc1ccc(C=CC(=O)c2ccc3c(c2)OCO3)c(OC)c1OC,train,4
COc1ccc(C=CC(=O)c2ccc3c(c2)OCO3)cc1OC,val,4
COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(Cl)cc1,train,6
COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc(NC(C)=O)cc1,train,8
COc1ccc(C=CC(=O)c2ccccc2)cc1COc1ccc([N+](=O)[O-])cc1,val,5
COc1ccc(C=CC(=O)c2ccccc2O)c(OC)c1,val,1
COc1ccc(C=CC(=O)c2ccccc2O)cc1,train,5
COc1ccc(C=CC(=O)c2ccccc2O)cc1COc1cc(C)c(Cl)cc1C(C)C,train,4
COc1ccc(C=CC(=O)c2cccs2)cc1,val,2
COc1ccc(C=CC(C)=O)cc1,train,2
COc1ccc(C=CC(N)=O)cc1OC,train,7
COc1ccc(C=CC(O)=NO)c(-c2ccc(-c3ccccc3)cc2)c1,val,5
COc1ccc(C=CC=CC(=O)O)cc1OC,train,4
COc1ccc(C=CC=O)cc1,train,16
COc1ccc(C=CN2C(=O)N=C(CCCN=C(N)N)C2=O)cc1,train,1
COc1ccc(C=CN2C(=O)N=C(CCCN=C(N)N)C2=O)cc1Br,train,1
COc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1OC,train,4
COc1ccc(C=Cc2cc(O)cc(O)c2)cc1O,train,11
COc1ccc(C=Cc2cc(O)cc(O)c2)cc1OC1OC(CO)C(O)C(O)C1O,train,42
COc1ccc(C=Cc2cc(O)cc(O)c2C)cc1,train,1
COc1ccc(C=Cc2cc(O)cc(OC)c2)cc1,train,1
COc1ccc(C=Cc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2)cc1O,train,48
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1NC(=O)C(N)CO,train,11
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1O,train,5
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O,train,13
COc1ccc(C=Cc2cc(OC)cc(=O)o2)cc1,train,8
COc1ccc(C=Cc2cc(OC)cc(OC)c2)cc1,train,12
COc1ccc(C=NN=Cc2ccc(OC)c(O)c2)cc1O,train,5
COc1ccc(C=NNC(=O)CCc2c(C)[nH][nH]c2=O)c(OC)c1,train,11
COc1ccc(C=NNC(=O)COc2ccc(C(C)(C)C)cc2)cc1Cn1nc(C)cc1C,train,6
COc1ccc(C=NNC(=O)CSc2nnnn2-c2ccc(Cl)cc2)c(OC)c1OC,train,9
COc1ccc(C=NNC(=O)c2ccccn2)cc1I,train,5
COc1ccc(C=NNS(=O)(=O)c2ccc(Br)cc2)cc1CSCc1ccco1,train,8
COc1ccc(C=Nn2c(C)cc(C)c(C#N)c2=O)c2ccccc12,val,4
COc1ccc(C=O)c(C(=O)O)c1OC,train,4
COc1ccc(C=O)c(OC)c1OC,test,2
COc1ccc(C=O)c2ccccc12,train,1
COc1ccc(C=O)cc1,train,9
COc1ccc(C=O)cc1COc1ccc2c(c1)CCC2,test,3
COc1ccc(C=O)cc1CSc1nc2c(=O)[nH]cnc2n1C,test,6
COc1ccc(C=O)cc1CSc1nc2ccccc2[nH]1,train,7
COc1ccc(C=O)cc1OC,val,6
COc1ccc(C=O)cc1OC(=O)N1CCOCC1,train,3
COc1ccc(C=c2c(=O)[nH]c(=Cc3ccccc3)c(=O)n2C)cc1,train,1
COc1ccc(CC(=NC(=O)c2ccc(Br)cc2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1,train,7
COc1ccc(CC(=O)N2CCC(CSCc3ccco3)CC2)cc1OC,train,4
COc1ccc(CC(=O)NC(N=C(NC#N)Nc2cccc3ncccc23)C(C)(C)C)cc1OC,train,9
COc1ccc(CC(=O)NCCc2c(C)[nH]c3ccccc23)cc1,val,6
COc1ccc(CC(=O)NCc2ccnc(N(C)C)n2)cc1,train,4
COc1ccc(CC(=O)NN=Cc2c(C)nn(-c3ccccc3)c2Cl)cc1OC,train,9
COc1ccc(CC(=O)NNC(=O)CCC(=O)O)cc1,train,5
COc1ccc(CC(=O)Nc2ccc(C(C)=NNC(=O)Cc3ccc(Br)cc3)cc2)cc1,train,5
COc1ccc(CC(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1OC,train,5
COc1ccc(CC(=O)O)cc1,test,1
COc1ccc(CC(=O)O)cc1OC,val,12
COc1ccc(CC(=O)O)cc1SCc1ccccc1I,train,1
COc1ccc(CC(=O)c2c(O)cc(OC)cc2OC)cc1,train,5
COc1ccc(CC(=O)c2ccc(O)cc2O)cc1,train,17
COc1ccc(CC(C(N)=O)N(C)C(=O)C(C)N(C)C(=O)C(C)NC(=O)C(Cc2ccccc2)N(C)C(=O)C(C)CC(C)CCCCC(C)=O)cc1,train,1
COc1ccc(CC(C)(O)CNc2ncc(Cl)cn2)cc1,train,5
COc1ccc(CC(C)C(C)Cc2ccc(OC)c(OC)c2)cc1OC,train,14
COc1ccc(CC(C)NC(=O)C(=O)c2c[nH]c3ccccc23)cc1,train,7
COc1ccc(CC(C)NC(=O)c2ccc3c(c2)OCO3)cc1OC,test,3
COc1ccc(CC(C)NCC(O)c2ccc(O)c(NC=O)c2)cc1,train,5
COc1ccc(CC(C)NS(=O)(=O)c2cc3c4c(c2)c(C)cc(=O)n4CC3)cc1OC,train,9
COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1,train,16
COc1ccc(CC(N)C(=O)O)cc1,train,7
COc1ccc(CC(NC(=O)C(C)NC(=O)CN2CCOCC2)C(=O)NC(Cc2ccccc2)C(=O)C2(C)CO2)cc1,train,14
COc1ccc(CC(NC(=O)CN)C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1,train,1
COc1ccc(CC(NC(C)=O)C(=O)O)cc1,train,20
COc1ccc(CC2(OC)N=C(N)NC2=O)cc1,train,1
COc1ccc(CC2=NC(=O)C(C)CC3CSC(=N3)C(C)C(O)CC(C)CC(C(C)(C)C)OC(=O)C(C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(C)N(C)C2=O)cc1,val,2
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,train,27
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,9
COc1ccc(CC2C(=O)NC(CC(C)C)C(=O)N(C)C(Cc3ccc(O)cc3)C(=O)Nc3ccccc3C(=O)NC(C)C(=O)N2C)cc1,train,1
COc1ccc(CC2C(=O)OCC2Cc2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC,train,44
COc1ccc(CC2C(=O)OCC2Cc2ccc3c(c2)OCO3)cc1OC,train,6
COc1ccc(CC2CCC(=O)O2)cc1OC1OC(C(=O)O)C(O)C(O)C1O,train,1
COc1ccc(CC2COC(=O)C2(O)Cc2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC,train,46
COc1ccc(CC2COC(=O)C2Cc2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC)c2)cc1OC,train,110
COc1ccc(CC2COC(=O)C2Cc2ccc(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c(OC)c2)cc1OC,train,34
COc1ccc(CC2COc3c(C)c(O)c(C)c(O)c3C2=O)cc1,train,85
COc1ccc(CC2COc3cc(O)cc(O)c3C2=O)cc1,train,1
COc1ccc(CC2COc3cc(O)ccc3C2=O)cc1,val,1
COc1ccc(CC2NCC(O)C2OC(C)=O)cc1,train,28
COc1ccc(CC2NCCc3c2cc(OC)c(OC)c3O)cc1,train,1
COc1ccc(CC2NCCc3c2cc(OC)c(OC)c3OC)cc1,train,1
COc1ccc(CC2NCCc3cc(OC)c(OC)cc32)cc1OC,train,7
COc1ccc(CC2c3cc(O)c(OC)cc3CCN2C)cc1,train,1
COc1ccc(CC2c3cc(O)c(OC)cc3CCN2C)cc1O,train,6
COc1ccc(CC2c3cc(O)c(OC)cc3CCN2C=O)cc1O,train,1
COc1ccc(CC2c3cc(O)c(OC)cc3CC[N+]2(C)C)cc1,train,1
COc1ccc(CC2c3cc(O)c(OC)cc3CC[N+]2(C)C)cc1O,test,1
COc1ccc(CC2c3cc(O)c(OC)cc3CC[N+]2(C)[O-])cc1O,train,1
COc1ccc(CC2c3cc(OC)c(OC)c(OC)c3CCN2C)cc1,train,1
COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1,train,2
COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2C)cc1OC,train,25
COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)C)cc1OC,train,2
COc1ccc(CC2c3cc(Oc4cc(CC5c6cc(O)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1,train,36
COc1ccc(CC2c3cc(Oc4cc(CC5c6cc(OC)c(OC)cc6CCN5C)ccc4O)c(OC)cc3CCN2C)cc1,train,13
COc1ccc(CC2c3cc4c(cc3CC[N+]2(C)C)OCO4)cc1O,train,1
COc1ccc(CCC(=O)N(c2nccc3ccccc23)C2CCCNC2)cc1,train,8
COc1ccc(CCC(=O)Nc2cnn(-c3ncncc3N3CCC(C)CC3)c2)cc1,train,12
COc1ccc(CCC(=O)Nc2nc3ccc(Cl)cc3s2)cc1OC,train,9
COc1ccc(CCC(=O)O)c(OC2OC(CO)C(O)C(O)C2O)c1,train,28
COc1ccc(CCC(=O)O)cc1,train,10
COc1ccc(CCC(=O)O)cc1OC,train,2
COc1ccc(CCC(=O)O)cc1OCCCc1ccccc1,train,5
COc1ccc(CCC(=O)c2c(O)cc(O)cc2OC2OC(CO)C(O)C(O)C2O)cc1,test,31
COc1ccc(CCC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)cc2O)cc1O,train,83
COc1ccc(CCC(=O)c2ccc(O)cc2)c(OC)c1,train,10
COc1ccc(CCC(O)c2cccc(OCC(=O)OC(C)(C)C)c2)cc1OC,train,5
COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)C(c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC,train,9
COc1ccc(CCC(OC(=O)C2CCCCN2C(=O)C(c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC,train,6
COc1ccc(CCCC(=O)Nc2cccc(F)c2C)c(C)c1,train,5
COc1ccc(CCCOC(Cn2ccnc2)c2ccc(OC)cc2)cc1,train,6
COc1ccc(CCCn2ncc3c2nc(N)n2nc(-c4ccco4)nc32)cc1,train,5
COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC,train,7
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,train,73
COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC,train,8
COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OC,train,5
COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)n(C)c4ccccc34)cc2)cc1OC,train,4
COc1ccc(CCN(C)CCN2C(=O)c3ccccc3C2=O)cc1OC,train,3
COc1ccc(CCN)cc1OC,train,3
COc1ccc(CCN2C(=O)c3[nH]nc(-c4ccccc4O)c3C2c2ccccc2F)cc1OC,train,10
COc1ccc(CCN2CCC(NCc3cccc(N(C)C)c3)CC2)cc1,train,2
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,train,11
COc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC,train,6
COc1ccc(CCN2CN=C(SCc3ccc(Cl)cc3)NC2)cc1OC,val,5
COc1ccc(CCN=Cc2c(O)c(O)c(C(C)C)c3cc(C)c(-c4c(C)cc5c(C(C)C)c(O)c(O)c(C=NCCc6ccc(OC)c(OC)c6)c5c4O)c(O)c23)cc1OC,train,63
COc1ccc(CCNC(=O)C(Cc2ccccc2)N2Cc3ccccc3C2=O)cc1OC,train,6
COc1ccc(CCNC(=O)C(Cc2ccccc2)n2cnnn2)cc1,train,9
COc1ccc(CCNC(=O)C(Cc2ccccc2)n2cnnn2)cc1OC,train,9
COc1ccc(CCNC(=O)C(NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,train,11
COc1ccc(CCNC(=O)C2CCCCC2C(=O)O)cc1OC,test,6
COc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N(CC(C)C)CC(C)C)CC2)cc1OC,train,6
COc1ccc(CCNC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1OC,train,8
COc1ccc(CCNC(=O)C=Cc2ccc(O)c(OC)c2)cc1O,train,1
COc1ccc(CCNC(=O)C=Cc2ccccc2)cc1OC,train,1
COc1ccc(CCNC(=O)CCCCl)cc1OC,train,4
COc1ccc(CCNC(=O)CCCO)cc1OC,train,7
COc1ccc(CCNC(=O)CCc2ccccc2O)cc1OC,train,7
COc1ccc(CCNC(=O)CCl)cc1OC,train,3
COc1ccc(CCNC(=O)COc2ccc(C)cc2)cc1OC,train,7
COc1ccc(CCNC(=O)COc2coc(CN3CCc4cc(OC)c(OC)cc4C3)cc2=O)cc1OC,train,44
COc1ccc(CCNC(=O)COc2coc(CN3c4ccccc4CC3C)cc2=O)cc1OC,train,16
COc1ccc(CCNC(=O)CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2F)cc1OC,train,8
COc1ccc(CCNC(=O)Cc2ccc(OC)c(OC)c2)cc1OC,train,60
COc1ccc(CCNC(=O)Cn2c(C(C)=O)nc3ccccc32)cc1OC,train,7
COc1ccc(CCNC(=O)NCC2CCN(Cc3ccsc3)CC2)cc1,val,6
COc1ccc(CCNC(=O)c2c[nH]c3ccccc23)cc1OC,train,13
COc1ccc(CCNC(=O)c2cc3c(=O)n4ccccc4nc3n(CC3CCCO3)c2=N)cc1,train,1
COc1ccc(CCNC(=O)c2ccccc2)cc1OC,train,1
COc1ccc(CCNC(=O)c2ccccc2NC(=O)c2ccc(OC)c(OC)c2)cc1OC,train,6
COc1ccc(CCNC(=S)Nc2c(Cl)cncc2Cl)cc1OC,train,9
COc1ccc(CCNC(C)=O)cc1OC,train,1
COc1ccc(CCNCC(O)COc2cccc(C)c2)cc1OC,train,5
COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC,train,7
COc1ccc(CCNCc2ccc(I)cc2)cc1OC,val,1
COc1ccc(CCNCc2ccc(OCc3ccc(Cl)nc3)c(OC)c2)cc1OC,train,6
COc1ccc(CCNCc2ccccc2)cc1OC,test,1
COc1ccc(CCNS(C)(=O)=O)cc1OC,train,3
COc1ccc(CCNc2nc(Cl)nc(N3CC4CC(C3)c3cccc(=O)n3C4)n2)cc1OC,val,9
COc1ccc(CCNc2ncc3c(=O)n(-c4cccc(F)c4)c(=O)[nH]c3n2)cc1OC,train,12
COc1ccc(CCOC2CCCCC2N2CCC(O)C2)cc1OC,train,5
COc1ccc(CCOC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC(=O)C=Cc3ccc(O)c(O)c3)C(OC3OC(C)C(O)C(O)C3O)C2O)cc1O,train,45
COc1ccc(CCOC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC(=O)C=Cc3ccc(O)c(OC)c3)C(OC3OC(C)C(O)C(O)C3O)C2O)cc1O,train,30
COc1ccc(CCOC2OC(COC3OCC(O)(CO)C3O)C(OC(=O)C=Cc3ccc(O)c(O)c3)C(OC3OC(C)C(O)C(O)C3O)C2O)cc1OC,train,14
COc1ccc(CCOC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc1,train,31
COc1ccc(CCOC2OC(COC3OCC(O)C(O)C3O)C(OC(=O)C=Cc3ccc(O)c(OC)c3)C(OC3OC(C)C(O)C(O)C3O)C2O)cc1O,test,32
COc1ccc(CCOc2c(OC)cccc2C2CC(=O)Oc3c(C(C)=O)c(O)c4c(C)cc(=O)oc4c32)cc1,train,40
COc1ccc(CCOc2cc(C3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)ccc2OC)cc1,train,24
COc1ccc(CCOc2cccc(C(CC(=O)N3CCOCC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc34)c2)cc1,train,48
COc1ccc(CCOc2ccccc2C2CC(=O)Oc3ccc4c(c32)OC(=Cc2ccccc2)C4=O)cc1,train,38
COc1ccc(CCS(=O)(=O)NCCc2ccc(-c3ccnn3C)cc2)cc1,train,13
COc1ccc(CC[N+]2=C3Nc4c(c(=O)n(CCC(C)C)c(=O)n4C)N3CCC2)cc1OC,train,6
COc1ccc(CCc2cc(OC)c(OC)c(OC)c2)cc1O,train,5
COc1ccc(CCc2cc(OC)cc(=O)o2)cc1,train,10
COc1ccc(CCc2n[nH]c(NC(=O)C(CCSC)Nc3ccc4c(cc3=O)C(NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)n2)cc1OC,train,48
COc1ccc(CCc2nc3c(C)c(-c4c(C)noc4C)c(C)cc3n2CCN2CCOCC2)cc1,test,1
COc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CC(C)N2CCOCC2)cc1Cl,train,2
COc1ccc(CCn2c(C)c3c(=O)n(-c4nc5ccccc5s4)[nH]c3cc2=O)cc1,train,10
COc1ccc(CCn2c(O)cc(N3CCN(c4ccc(F)cc4)CC3)c2O)cc1OC,train,6
COc1ccc(CN(C(=O)CCN2C(=O)c3ccccc3S2(=O)=O)c2ccccc2O)cc1,train,2
COc1ccc(CN(C(=O)Cc2cccs2)c2cc(OC)c(OC)c(OC)c2)cc1,train,4
COc1ccc(CN(C(=O)c2ccc(OCC(C)C)cc2)c2ccccn2)cc1OC,train,2
COc1ccc(CN(C)CCc2ccc(O)cc2)cc1O,train,1
COc1ccc(CN(CC(=O)O)c2ccccn2)cc1,train,4
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1,train,11
COc1ccc(CN(CCN(C)C=O)c2ccccn2)cc1,train,1
COc1ccc(CN(CC[N+](C)(C)[O-])c2ccccn2)cc1,train,4
COc1ccc(CN(c2cccc(F)n2)S(=O)(=O)c2cc3c[nH]nc3cc2F)c(OC)c1,train,12
COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1,train,3
COc1ccc(CN2CCC(NC(=O)c3c(C)cc(C)[nH]c3=O)CC2)cc1OC,test,7
COc1ccc(CN2CCC(c3ccc4[nH]c(C(=O)N5CCN(Cc6ccc(C(F)(F)F)cc6)CC5)nc4c3)CC2)cn1,train,2
COc1ccc(CN2CCN(C(=O)C(Nc3ccc4c(cc3=O)C(NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)C(C)C)CC2)c(OC)c1OC,val,49
COc1ccc(CN2CCN(C(=O)Cn3c(C)ccc3C)CC2)c(OC)c1OC,train,5
COc1ccc(CN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cn1,test,9
COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC,train,8
COc1ccc(CN2CCN(Cc3ccncc3)CC2)c(OC)c1,train,4
COc1ccc(CN2CCNCC2)c(OC)c1OC,train,4
COc1ccc(CN2CCOc3ccc(C(C)(O)CN(C)C)cc3C2)cc1C,train,2
COc1ccc(CNC(=O)C(C)N2C(=O)N3CCc4c([nH]c5ccc(OC)cc45)C3(C)C2=O)cc1,train,1
COc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1,train,10
COc1ccc(CNC(=O)C(NC(=O)c2cc3ccccc3[nH]2)C(C)C)cc1,train,14
COc1ccc(CNC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2cccs2)cc1,train,2
COc1ccc(CNC(=O)CSc2nc(=O)c3ccccc3[nH]2)cc1,train,6
COc1ccc(CNC(=O)CSc2nc3c(c(C(F)(F)F)c2C#N)CCCCC3)cc1,train,7
COc1ccc(CNC(=O)CSc2ncnc3[nH]cnc23)cc1,train,5
COc1ccc(CNC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)cc1,test,7
COc1ccc(CNC(=O)N2CC3CN(S(=O)(=O)c4cccc(F)c4)CC(C2)O3)cc1,val,13
COc1ccc(CNC(=O)N2CCC(Oc3nccnc3OC)C2)cc1OC,train,2
COc1ccc(CNC(=O)N2CCCCC2CSC(C)(C)C)cc1,train,5
COc1ccc(CNC(=O)NCC2(N3CCOCC3)CCSCC2)cc1OC,train,6
COc1ccc(CNC(=O)NCc2nnc3ccccn23)cc1,train,14
COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1,train,9
COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC,val,9
COc1ccc(CNC(=O)c2cc(-c3cncc(Cl)c3)cnc2-c2ccccn2)nc1OC,train,4
COc1ccc(CNC(=O)c2ccc(-n3c(O)c4n(c3=O)C(c3ccc(C)cc3)c3[nH]c5ccccc5c3C4)cc2)cc1,train,55
COc1ccc(CNC(=O)c2ccc3c(c2)N(C)C(=O)C2CCCCN32)c(OC)c1,train,8
COc1ccc(CNC(=O)c2n[nH]c(=O)c3ccccc23)cc1OC,test,4
COc1ccc(CNC(=O)c2sc3nc(C)cc(C)c3c2N)cc1,train,4
COc1ccc(CNC2CC(C(C)C)OC(C(C)C)C2)cc1,train,2
COc1ccc(CNCCC(c2ccc(C)cc2)c2ccco2)cc1,train,2
COc1ccc(CNCCCSc2ncccn2)c(OC)c1,train,4
COc1ccc(CNCc2cccc3ccccc23)cc1,train,2
COc1ccc(CNc2cc(-c3ccco3)[nH]n2)cc1Cl,test,15
COc1ccc(CNc2nc(Cl)nc3c2ncn3C(C)C)cc1,test,10
COc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1,train,3
COc1ccc(CNc2nc(N)c(C#N)c(-c3ccc(Cl)cc3)n2)cc1OC,train,10
COc1ccc(CNc2nc(N3CCCC3CO)ncc2C(=O)NCc2ncccn2)cc1Cl,train,5
COc1ccc(CNc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1,train,2
COc1ccc(COc2cc3oc(=O)c4cc(C(C)O)ccc4c3cc2OC)cc1,train,2
COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1,train,5
COc1ccc(CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)cc1,train,5
COc1ccc(Cc2[nH]c(N)nc(=O)c2-c2ccc(OC)cc2)cc1,test,1
COc1ccc(Cc2[nH]c(N)nc2Cc2ccc(O)cc2)cc1,train,1
COc1ccc(Cc2[nH]c(N=C3NC(=O)N(C)C3=O)nc2Cc2ccc(O)cc2)cc1,train,1
COc1ccc(Cc2c3cc(OC)c(OC)c(OC)c3cc[n+]2C)cc1,train,1
COc1ccc(Cc2ccc(NC(N)=O)cc2)cc1-c1cccc(Cl)c1,val,7
COc1ccc(Cc2cnc(N)nc2N)cc1OC,val,29
COc1ccc(Cc2n[nH]c(N3CCOCC3)nc2=O)cc1,train,11
COc1ccc(Cc2n[nH]c(Nc3cc(C)cc(C)c3)nc2=O)cc1OC,train,13
COc1ccc(Cc2nc(=O)c3c(C)nc(C(CCCc4ccccc4)C(C)O)n3[nH]2)cc1OC,test,9
COc1ccc(Cc2nc(Cn3ccnc3)no2)cc1OC,train,5
COc1ccc(Cc2nc3c4c(C)c(C)n(CCCN(C)C)c4ncn3n2)cc1OC,train,4
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,train,54
COc1ccc(Cc2sc(=NN=Cc3ccco3)n(-c3ccccc3)c2O)cc1,train,5
COc1ccc(Cl)c(-c2ccc(NC(=O)c3ccnn3C)nc2N)c1,train,5
COc1ccc(Cl)c(C)c1C(=O)OC1CC(OC2C(O)CC(OC3CCCC4C3C=CC3CCCCC=CC5C=C(C(=O)O)C(C)CC56OC(=O)C(OC(=O)C34C)C6=O)OC2C)OC(C)C1O,train,1
COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1,train,10
COc1ccc(Cl)c(Nc2ncnc3cc(OCC4CCN(C)CC4)c(OC)cc23)c1,train,1
COc1ccc(Cl)c2sc(N(CCCN(C)C)C(=O)C3=COCCO3)nc12,train,5
COc1ccc(Cl)c2sc(N3CCN(C(=O)COc4ccccc4)CC3)nc12,train,5
COc1ccc(Cl)c2sc(NCc3ncccn3)nc12,train,4
COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O,train,5
COc1ccc(Cl)cc1-c1nc(N)nc(NC2CCCCC2)n1,train,5
COc1ccc(Cl)cc1-c1nc2ccccc2[nH]1,train,16
COc1ccc(Cl)cc1C(=O)N1CC(C)N(C(=O)c2cc(Cl)ccc2OC)CC1C,train,2
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,val,45
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NO)cc1,train,14
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,train,14
COc1ccc(Cl)cc1C(=O)Nc1nnc(-c2ccnn2C(C)C)o1,train,11
COc1ccc(Cl)cc1C1(F)C(=O)Nc2cc(C(F)(F)F)ccc21,train,6
COc1ccc(Cl)cc1N(CC(=O)Nc1ccc2c(c1)OCO2)S(=O)(=O)c1ccccc1,train,13
COc1ccc(Cl)cc1NC(=O)CN(C)C(=O)c1cnn(-c2ccccc2)n1,train,1
COc1ccc(Cl)cc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccc(C)cc1,train,5
COc1ccc(Cl)cc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccccc1,test,5
COc1ccc(Cl)cc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1C,train,5
COc1ccc(Cl)cc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1CC1CCCO1,train,5
COc1ccc(Cl)cc1NC(=O)Cc1sc(=NC(C)C)n(C(C)C)c1O,train,10
COc1ccc(Cl)cc1NC(=O)N(C)c1ccc(Oc2ccc(C)nn2)cc1,val,6
COc1ccc(Cl)cc1NC(=O)Nc1cc(C)nc2ccccc12,train,15
COc1ccc(Cl)cc1NS(=O)(=O)c1cc(-c2cc(C(F)(F)F)[nH]n2)sc1C,train,6
COc1ccc(Cl)cc1Nc1nc(N)nc(-c2oc3ccccc3c2C)n1,train,2
COc1ccc(Cl)cc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,train,4
COc1ccc(Cl)cc1S(=O)(=O)N1CC2CN(c3ncnc4c3ncn4C)CC2C1,train,4
COc1ccc(Cl)cc1S(=O)(=O)NC1(c2nc(-c3ccncc3)no2)CCCCC1,test,10
COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1,train,10
COc1ccc(Cn2c(-c3ccc(OC)cc3)nc3ccccc32)cc1,train,2
COc1ccc(Cn2c(=N)c(C(=O)NCC3CCCO3)cc3c(=O)n4ccccc4nc32)cc1,train,1
COc1ccc(Cn2c(=O)c3cccnc3n(Cc3cc(=O)n4cc(Cl)ccc4n3)c2=O)cc1,train,1
COc1ccc(Cn2c(=O)cnn(C3OC(COC(C)=O)C(OC(C)=O)C3OC(C)=O)c2=O)cc1Br,train,45
COc1ccc(Cn2c(CCc3ccccc3)nnc2C(Cc2c[nH]c3ccccc23)NC(=O)CN)cc1,train,2
COc1ccc(Cn2c(O)csc2=NN=C(C)c2ccc(OC(C)C)cc2)cc1,train,2
COc1ccc(Cn2cc(C(=O)N=Nc3c(O)[nH]c4c(C)cccc34)nn2)cc1,train,7
COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1,train,2
COc1ccc(Cn2ccc3ccc(C(O)=NO)cc32)cc1,train,2
COc1ccc(Cn2cnc3c(-c4ccco4)nc(Cl)nc32)cc1,train,1
COc1ccc(F)c(-c2ccc(COc3cccc(C(CC(=O)O)C4CC4)c3)cc2C2=CCCC2(C)C)c1,train,8
COc1ccc(F)c(F)c1C(=O)c1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1N,train,5
COc1ccc(F)cc1-c1cc(NC(=O)C2CCCNC2)ncc1Cl,val,5
COc1ccc(F)cc1S(=O)(=O)N1CCC(COc2ccc3nc(C)c(C)n3n2)CC1,train,5
COc1ccc(F)cc1S(=O)(=O)N1CCc2cc(-c3ccncc3)ccc21,train,5
COc1ccc(F)cc1S(=O)(=O)Nc1cnn(C2CCOCC2)c1,val,10
COc1ccc(N(C(=O)Nc2c(C)cccc2C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c(OC)c1,train,5
COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c(OC)c1,train,5
COc1ccc(N(C)N=CC2=[N+](C)c3ccccc3C2(C)C)cc1,train,15
COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1,val,4
COc1ccc(N(CC(O)CN2CCC(C)CC2)S(=O)(=O)c2ccc(C)cc2)cc1,train,8
COc1ccc(N(CCc2cccc(C)n2)C(=O)C2CCCCC2)cc1,val,1
COc1ccc(N(CCc2cccc(C)n2)C(C)=O)cc1,train,1
COc1ccc(N)c(C)c1,test,8
COc1ccc(N)cc1,train,7
COc1ccc(N)cc1N,train,1
COc1ccc(N2C(=O)C(C)(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,train,12
COc1ccc(N2C(=O)C(C)CS2(=O)=O)cc1S(=O)(=O)N(C)CCc1ccncc1,train,5
COc1ccc(N2C(=O)C(C)CS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,train,5
COc1ccc(N2C(=O)C(OCc3ccccc3)C2C2=C(C)CC3C2C3(C)C)cc1,train,4
COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,train,6
COc1ccc(N2C(=O)CSC2c2cccc(Br)c2)c(OC)c1,train,6
COc1ccc(N2C(=O)c3cc(I)ccc3NC2c2ccc(C)o2)cc1,train,11
COc1ccc(N2C(=O)c3ccccc3NC2c2ccc(OC)cc2O)cc1,train,7
COc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(O)cc3)C3=C2CC(C)(C)CC3=O)cc1,train,6
COc1ccc(N2C=C3C(=O)c4ccccc4OC3SCC2=O)cc1,test,5
COc1ccc(N2CC(CN3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1,train,5
COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2ccccc2)CC1,train,5
COc1ccc(N2CCCCS2(=O)=O)cc1S(=O)(=O)NCCc1c[nH]c2ccccc12,train,12
COc1ccc(N2CCN(C(=O)C(CCSC)Nc3ccc4c(cc3=O)C(NC(C)=O)CCc3cc(OC)c(OC)c(OC)c3-4)CC2)cc1,val,55
COc1ccc(N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1,train,7
COc1ccc(N2CCN(C(=O)c3cc4c(s3)-c3ccccc3S(=O)(=O)C4)CC2)cc1,train,5
COc1ccc(N2Cc3cc(Cl)cc(OC)c3OC(C)C2=O)cc1F,train,4
COc1ccc(N=C2SC(C(=O)Nc3ccc(OC)cc3)CC(=O)N2CCN2CCOCC2)cc1,train,14
COc1ccc(N=Nc2c(N)n[nH]c2N)cc1,train,10
COc1ccc(N=Nc2cc(C)c(N=Nc3ccc(S(=O)(=O)O)cc3)cc2OC)cc1,train,4
COc1ccc(NC(=O)C(=O)c2c[nH]c3cc(F)ccc23)cc1,train,4
COc1ccc(NC(=O)C(C)Nc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)cc1,test,56
COc1ccc(NC(=O)C(CCSC)NC(=O)c2ccc(C)cc2)cc1,train,10
COc1ccc(NC(=O)C(CCSC)Nc2ccc3c(cc2=O)C(NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c(OC)c1,train,51
COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1,train,15
COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2cccnc2)cc1,train,10
COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2cccnc2)cc1Cl,train,10
COc1ccc(NC(=O)C(Cc2ccccc2)NC(=O)c2nc(SC)ncc2Cl)cc1,train,15
COc1ccc(NC(=O)C23CCC(=O)N2c2ccccc2C(=O)N3CC(C)C)cc1,train,32
COc1ccc(NC(=O)C2CC(=O)OC23CCOC(C)(C)C3)cc1,train,13
COc1ccc(NC(=O)C2CC(C)CCC2C(C)C)cc1,train,5
COc1ccc(NC(=O)C2Cc3ccccc3CN2S(=O)(=O)c2ccc(C)cc2)cc1,train,7
COc1ccc(NC(=O)C=Cc2ccc(OC)c(OC)c2)cc1,test,7
COc1ccc(NC(=O)C=Cc2ccccc2)cc1,train,7
COc1ccc(NC(=O)CC(C)=O)cc1,train,14
COc1ccc(NC(=O)CCCc2c[nH]c3ccccc23)cc1-n1cnnn1,train,13
COc1ccc(NC(=O)CCc2c[nH]c3ccccc23)cc1-n1cnnn1,train,9
COc1ccc(NC(=O)CN2CCC3(O)CCCCC3C2c2cc(OC)c(OC)c(OC)c2)cc1,train,7
COc1ccc(NC(=O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)cc1Cl,train,7
COc1ccc(NC(=O)CSC2=NC3(CCN(C)CC3)N=C2c2ccccc2)cc1Cl,train,14
COc1ccc(NC(=O)CSc2nc(=O)c3ccccc3[nH]2)cc1Cl,train,6
COc1ccc(NC(=O)CSc2nc(=O)c3ccccc3[nH]2)cc1OC,train,5
COc1ccc(NC(=O)CSc2nc(=O)cc(CSc3ccc(Cl)cc3)[nH]2)cc1,train,11
COc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)c(OC)c1,train,5
COc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)cc1,train,6
COc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)cc1OC,train,6
COc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)c(OC)c1,train,6
COc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)cc1,train,5
COc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)cc1Cl,train,5
COc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)cc1OC,train,5
COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1,train,7
COc1ccc(NC(=O)CSc2nccnc2Sc2ccc(C)cc2)cc1OC,train,4
COc1ccc(NC(=O)Cc2ccc(OC)c(OC)c2)c(OC)c1,train,3
COc1ccc(NC(=O)Cc2ccccc2)c(OC)c1,train,3
COc1ccc(NC(=O)Cc2ccccc2OC)c(OC)c1,val,4
COc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)cc1Cl,train,8
COc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1Cl,test,7
COc1ccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)cc1OC,train,7
COc1ccc(NC(=O)Cn2nc3nc(N4CCSCC4)ccn3c2=O)cc1OC,train,15
COc1ccc(NC(=O)N(C)C)cc1Cl,train,27
COc1ccc(NC(=O)N2CC(OCC3CCOC3)C2)c(OC)c1,test,4
COc1ccc(NC(=O)N2CCN(c3nc(N)nc4c3cnn4C)C(C)C2)c(C)c1,train,5
COc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1-c1c(Br)cnn1C,test,15
COc1ccc(NC(=O)Nc2cnc(OC)nc2N2CCCC2)c(C)c1,train,20
COc1ccc(NC(=O)c2cc(OC)c(OC)c(OC)c2Br)cc1OC,train,5
COc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1,train,5
COc1ccc(NC(=O)c2ccc(-c3ccncc3)c(C)c2)cc1N1CCN(C)CC1,train,4
COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,train,7
COc1ccc(NC(=O)c2ccc(N=C3CCC(=O)C3C)c(Cl)c2)cc1,test,14
COc1ccc(NC(=O)c2ccc(SC)cc2OC)cn1,train,5
COc1ccc(NC(=O)c2cccnc2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1,train,10
COc1ccc(NC(=O)c2ccco2)cc1NC(=S)NC(=O)c1cc(Cl)cc(Cl)c1OC,train,5
COc1ccc(NC(=O)c2cn3c(n2)COCC3)cc1Cl,train,5
COc1ccc(NC(=O)c2cnc(N3CCN(C(C)C)CC3)nc2N)cc1,train,5
COc1ccc(NC(=O)c2nc(C(C)C)oc2C)cc1C(F)(F)F,train,5
COc1ccc(NC(=S)NC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)cc1,train,3
COc1ccc(NC(=S)NCCCn2ccnc2)cc1OC,train,9
COc1ccc(NC(=S)NNC(=O)c2cc(-c3ccccc3)sc2N)cc1,test,10
COc1ccc(NC(C)=O)cc1,train,16
COc1ccc(NC(C)=O)cc1N,train,10
COc1ccc(NC(C)=O)cc1Nc1nc(SC)ncc1C,train,10
COc1ccc(NC=O)c(C(=O)CCNC(C)=O)c1,test,8
COc1ccc(NCCC(=O)c2cc(OC)c(OC)c(OC)c2)cc1,train,1
COc1ccc(NS(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1F,val,7
COc1ccc(NS(=O)(=O)c2cc(-c3nc(C)c(C(=O)N4CCCC4)s3)n(C)c2)c(OC)c1,train,13
COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,train,15
COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1,train,11
COc1ccc(Nc2cc(C)nc3c(C)cc(Br)c(N)c23)cc1OC,train,5
COc1ccc(Nc2cc(NC3CCCCC3)ncn2)cc1,train,5
COc1ccc(Nc2ccccc2)c(C)c1,train,5
COc1ccc(Nc2ccccc2NC(=O)c2ccc(=O)[nH]c2)cc1,test,1
COc1ccc(Nc2ccn(-c3ccccc3)n2)cc1,train,5
COc1ccc(Nc2nc(Cc3cccc(OC)c3)cs2)cc1,train,5
COc1ccc(Nc2nc(N)c(C(=O)c3ccc(OC)c(OC)c3)s2)cc1,test,5
COc1ccc(Nc2nc(N)c(C(=O)c3ccc4c(c3)OCCO4)s2)cc1,train,5
COc1ccc(Nc2nc(N3CCC(Cc4ccccc4)CC3)nc3c2cnn3C)cc1,train,4
COc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1,train,5
COc1ccc(Nc2nc(N3CCN(c4ccccc4)CC3)c3cnn(C)c3n2)cc1,train,5
COc1ccc(Nc2nc(N3CCN(c4nc(-c5ccc(F)cc5)cs4)CC3)nc3ccccc23)c(OC)c1,train,4
COc1ccc(Nc2nc(N3CCN(c4nc(-c5ccccc5)cs4)CC3)nc3ccccc23)c(OC)c1,val,4
COc1ccc(Nc2nc(N3CCOCC3)c3cnn(-c4ccccc4)c3n2)cc1,train,4
COc1ccc(Nc2nc(NCc3ccccc3)c3nccnc3n2)cc1,train,4
COc1ccc(Nc2nc(Nc3cc(Cl)ccc3C)nc(N3CCOCC3)n2)cc1,train,4
COc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(Sc3nncn3C)n2)cc1,val,10
COc1ccc(Nc2ncc(C(F)(F)F)c(NC3CC3)n2)cc1OC,test,4
COc1ccc(Nc2nccc(NCCO)n2)cc1,train,4
COc1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1,train,9
COc1ccc(Nc2oc(-c3ccco3)nc2S(=O)(=O)c2ccc(F)cc2)cc1,train,9
COc1ccc(O)c(-c2csc3nc(COc4ccccc4)nn23)c1,train,5
COc1ccc(O)c(C(=O)O)c1,train,21
COc1ccc(O)c(C(C)(C)C)c1,train,2
COc1ccc(O)c(C=O)c1,train,1
COc1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)OC(C)(CCC=C(C)C)C=C4,train,1
COc1ccc(O)c2c(=O)c3c(O)cc(C)cc3oc12,train,1
COc1ccc(O)c2c(=O)c3c(O)cc(O)c(OC)c3oc12,train,6
COc1ccc(O)c2c(=O)c3c(O)cc(O)cc3oc12,train,1
COc1ccc(O)c2c(=O)c3c(OC)cc4c(c3oc12)C1C=COC1O4,train,3
COc1ccc(O)c2c(=O)c3c(OC)cccc3oc12,train,1
COc1ccc(O)c2c(=O)c3cc(O)ccc3oc12,train,1
COc1ccc(O)c2c(=O)c3ccc(O)cc3oc12,val,1
COc1ccc(O)c2c1C(=O)CC(c1ccccc1)O2,val,2
COc1ccc(O)c2oc3cc(O)cc(O)c3c(=O)c12,val,1
COc1ccc(O)c2oc3ccc(O)cc3c(=O)c12,train,1
COc1ccc(O)c2oc3cccc(O)c3c(=O)c12,val,1
COc1ccc(O)c2oc3ccccc3c(=O)c12,train,1
COc1ccc(O)cc1,val,9
COc1ccc(OC(=O)CN2CCN(Cc3cc(OC)c(OC)c(OC)c3)CC2)cc1,train,3
COc1ccc(OC(C)C(=O)Nc2ccc(Cl)cc2C)cc1,test,3
COc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1,train,6
COc1ccc(OC)c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c1,val,6
COc1ccc(OC)c(-c2cc(C(=O)NCc3cncc(-c4cccs4)c3)n(C)n2)c1,val,15
COc1ccc(OC)c(-c2cc(C(F)(F)F)c3c(n2)sc2c(=O)cc(O)[nH]c23)c1,train,9
COc1ccc(OC)c(-c2ccc(=O)n(CCN3CCCCC3)n2)c1,val,5
COc1ccc(OC)c(-c2ccc(NC(=O)c3ccncc3F)cc2)c1,test,5
COc1ccc(OC)c(-c2nc(C(=O)NCC3CCCO3)cc3c2[nH]c2ccccc23)c1,train,1
COc1ccc(OC)c(-c2nnc3n2N=C(c2ccc(OC)c(OC)c2)CS3)c1,train,5
COc1ccc(OC)c(-c2noc(CN(Cc3c(F)cccc3Cl)S(C)(=O)=O)n2)c1,train,4
COc1ccc(OC)c(-c2oc3ccccc3c(=O)c2O)c1,train,5
COc1ccc(OC)c(C(=O)C=Cc2cc(OC)c(OC)c(OC)c2)c1,train,4
COc1ccc(OC)c(C(=O)C=Cc2cc3c(c(OC)c2OC)OCO3)c1,train,1
COc1ccc(OC)c(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1,train,6
COc1ccc(OC)c(C(=O)NC2CN3CCC2CC3)c1,train,5
COc1ccc(OC)c(C(O)C(C)N)c1,train,24
COc1ccc(OC)c(C(O)CNC(=O)CN)c1,train,1
COc1ccc(OC)c(C2C(C(=O)c3c(C)nc4c(C)cccn34)C(=O)C(=O)N2CCCN(C)C)c1,train,8
COc1ccc(OC)c(C2NC(=S)N=C(C)C2C(=O)OC2CCC(C)C(C)C2)c1,train,4
COc1ccc(OC)c(C2Nc3ccccc3N=C3CC(C)(C)CC(=O)C32)c1Br,train,6
COc1ccc(OC)c(C2Nc3ccccc3N=C3CC(c4ccc(Cl)cc4)CC(=O)C32)c1,train,8
COc1ccc(OC)c(C2Nc3ccccc3N=C3CC(c4ccccc4Cl)CC(=O)C32)c1,train,7
COc1ccc(OC)c(C2c3c(-c4ccc5ccccc5c4)n[nH]c3OC(=N)C2C#N)c1,train,5
COc1ccc(OC)c(C2c3c(C)noc3N=C3CC(c4ccccc4O)CC(=O)C32)c1,test,15
COc1ccc(OC)c(C=C2Sc3ccccc3C2=O)c1,test,2
COc1ccc(OC)c(C=CC(=O)c2ccc3c(c2)OCO3)c1,train,4
COc1ccc(OC)c(CCN)c1,train,2
COc1ccc(OC)c(CN(C(C)=O)c2cc(F)ccc2Oc2ccccc2)c1,train,4
COc1ccc(OC)c(COCC(O)CN2C(C)(C)CC(O)CC2(C)C)c1,train,5
COc1ccc(OC)c(N2C(SCC(=O)N(C)C)=NC3CS(=O)(=O)CC32)c1,train,4
COc1ccc(OC)c(N2CC(c3nc(-c4ccccn4)no3)CC2=O)c1,train,5
COc1ccc(OC)c(N=Cc2c(O)c(O)c(C(C)C)c3cc(C)c(-c4c(C)cc5c(C(C)C)c(O)c(O)c(C=Nc6cc(OC)ccc6OC)c5c4O)c(O)c23)c1,val,52
COc1ccc(OC)c(NC(=O)CSc2nc(=O)c3ccccc3[nH]2)c1,test,5
COc1ccc(OC)c(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)c1,train,5
COc1ccc(OC)c(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)c1,train,5
COc1ccc(OC)c(NC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)c1,train,3
COc1ccc(OC)c(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1,train,3
COc1ccc(OC)c(NC(=O)c2c3c(nc4c2c(C)nn4C)CCC3)c1,train,4
COc1ccc(OC)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1,train,3
COc1ccc(OC)c(NC(=O)c2ccc(CSc3nnc(N)n3-c3ccccc3)cc2)c1,train,15
COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3c2Cl)c1,train,1
COc1ccc(OC)c(Nc2nc(=O)c(C(C)(C)C)n[nH]2)c1,train,9
COc1ccc(OC)c(S(=O)(=O)N2CCCC(c3nnc(CC(C)(C)C)o3)C2)c1,train,5
COc1ccc(OC)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,train,10
COc1ccc(OC)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1,train,10
COc1ccc(OC)c(S(=O)(=O)Nc2nc3ccccc3s2)c1,train,9
COc1ccc(OC)c([N+](=O)[O-])c1C=C[N+](=O)[O-],val,3
COc1ccc(OC)c2[nH]c(C(=O)NC(C(=O)O)c3ccc(O)cc3)cc12,test,10
COc1ccc(OC)c2[nH]c(C(=O)NC(C(=O)O)c3ccccc3)cc12,train,5
COc1ccc(OC)c2[nH]c(C(=O)NC(CCCNC(N)=O)C(=O)O)cc12,train,10
COc1ccc(OC)c2[nH]c(SCc3csc(NC(C)=O)n3)nc12,train,12
COc1ccc(OC)c2c(=O)c(CN3CCCC3)c(C)[nH]c12,train,5
COc1ccc(OC)c2c(=S)c3ccccc3[nH]c12,test,1
COc1ccc(OC)c2c(C)cc(SCC(=O)c3ccc4c(c3)OCCO4)nc12,train,4
COc1ccc(OC)c2c1cc(C(=O)NC(C)C(=O)NCCc1c[nH]c3ccccc13)n2C,train,15
COc1ccc(OC)c2nc(C=O)ccc12,val,24
COc1ccc(OC)cc1,train,8
COc1ccc(OC2CCN(C(=O)c3cnccn3)C2)nn1,train,5
COc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1OC,train,1
COc1ccc(OC2OC(COC3OC(C)C(O)C(O)C3O)C(O)C(O)C2O)cc1OC,train,12
COc1ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc1OC,train,17
COc1ccc(OCC(=O)N(C)C(c2ccc(C)cc2)c2c[nH]c3ccccc23)cc1,train,5
COc1ccc(OCC(=O)N(C)C(c2cccs2)c2c[nH]c3ccccc23)cc1,train,5
COc1ccc(OCC(=O)N2CCc3cc(S(=O)(=O)NC4CCCC4)ccc32)cc1,train,5
COc1ccc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,16
COc1ccc(OCC(=O)NCC(c2ccc(OC)cc2)c2c[nH]c3ccccc23)cc1,train,15
COc1ccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,val,14
COc1ccc(OCC(=O)Nc2cccc(C(=O)C3=Cc4c(c(Br)c5c(c4OC)OCO5)CCN3C)c2)cc1,train,45
COc1ccc(OCC(=O)Nc2nc3c(s2)CC(C)CC3)cc1,test,9
COc1ccc(OCC(O)CN(C(=O)c2ccc(OC(C)C)cc2)c2ccc(OC)cc2)cc1,train,5
COc1ccc(OCC(O)CN(C(=O)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,train,3
COc1ccc(OCC(O)Cn2cnc(-c3ccc(Br)cc3)c2)cc1,train,6
COc1ccc(OCC2c3cc(OC)c(OC)cc3CCN2C(=O)c2cccc(Cl)c2)cc1,train,5
COc1ccc(OCCN2CCN(C(=O)c3cc4ccccc4[nH]3)CC2)cc1,test,5
COc1ccc(OCCNC(=O)C2CCC(Cn3cnnn3)CC2)cc1,train,10
COc1ccc(OCCSc2nc(C)nc3c2CCC3)cc1,train,5
COc1ccc(OCc2cc(C=O)ccc2OC)cc1,train,2
COc1ccc(OCc2noc(CNC(=O)c3cc(C)oc3C)n2)cc1,train,17
COc1ccc(OP(C)(=O)Nc2cccc(Br)c2)cc1,train,10
COc1ccc(OS(=O)(=O)O)c(C(=O)O)c1,train,2
COc1ccc(OS(=O)(=O)O)cc1,train,2
COc1ccc(Oc2c(C)nc(N)nc2-c2ccc(OCc3ccccc3)cc2O)cc1,train,4
COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F,train,18
COc1ccc(Oc2ccc(C(C)N(C)c3ncc4c(N)nc(N)nc4n3)cc2)cc1,test,1
COc1ccc(Oc2cnc(N)nc2-c2ccc(OCc3ccccc3)cc2O)cc1,val,4
COc1ccc(Oc2ncccc2NC(C)=O)c(C(N)=O)c1,train,11
COc1ccc(P(=S)(S)N2CCOCC2)cc1,train,5
COc1ccc(S(=O)(=O)C2CN(S(=O)(=O)C3CC3)C2)cc1,train,5
COc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCc2c[nH]c3ccccc23)cc1,train,6
COc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCc2c[nH]c3ccccc23)cc1C,train,12
COc1ccc(S(=O)(=O)CCc2nnc(NC(=O)c3ccc(OC)c(OC)c3)s2)cc1,val,8
COc1ccc(S(=O)(=O)N(C(C)=O)c2ccccc2C=Cc2cc[n+]([O-])cc2)cc1,test,10
COc1ccc(S(=O)(=O)N(C)CCO)cc1-c1nnc2c3ccccc3c(C)nn12,train,5
COc1ccc(S(=O)(=O)N(C)Cc2cnn(C)c2)c2ccccc12,train,5
COc1ccc(S(=O)(=O)N(CCO)c2ccccc2CN(C)CC=Cc2ccc(Cl)cc2)cc1,train,13
COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1,train,9
COc1ccc(S(=O)(=O)N2CCCC2C(=O)N2CCN(c3nc4ccccc4s3)CC2)cc1,train,5
COc1ccc(S(=O)(=O)N2CCCC2Cn2nccn2)cc1F,test,5
COc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(OC)c(OC)c3)CC2)cc1OC,train,6
COc1ccc(S(=O)(=O)N2CCN=C2Cc2cccc3ccccc23)cc1OC,train,5
COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NCc2ccccc2)cc1,train,5
COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C(C)=O)cc2)cc1OC,train,6
COc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)Nc2ccc(C)cc2)cc1OC,train,7
COc1ccc(S(=O)(=O)N=C2C=CC=CC2=CC=C2C=CN(O)C=C2)cc1,train,10
COc1ccc(S(=O)(=O)NC(CNc2nc(C)nc(N3CCC(c4ccc5c(n4)NCCC5)CC3)c2C)C(=O)O)cc1,train,5
COc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,val,10
COc1ccc(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1[N+](=O)[O-],val,5
COc1ccc(S(=O)(=O)NCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)cc1C,train,4
COc1ccc(S(=O)(=O)NCCCC(=O)Nc2ccc(Sc3ccc(N)cc3)cc2)cc1,test,14
COc1ccc(S(=O)(=O)NCCSCc2ccc(Cl)cc2Cl)cc1OC,test,11
COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccc(C)cc23)c2ccccc12,train,7
COc1ccc(S(=O)(=O)NCCc2c(C)[nH]c3ccccc23)cc1,train,8
COc1ccc(S(=O)(=O)NCCc2c[nH]c3ccccc23)cc1NC(C)=O,train,9
COc1ccc(S(=O)(=O)NCCc2nc(-c3ccco3)cn2C)c(C)c1,train,6
COc1ccc(S(=O)(=O)NCc2ccc(C(=O)NCCc3ccc(Cl)cn3)cc2)cc1,val,15
COc1ccc(S(=O)(=O)NCc2ccnc(N3CCCC3)n2)cc1,train,5
COc1ccc(S(=O)(=O)NCc2nccc(N(C)C)n2)cc1C,train,5
COc1ccc(S(=O)(=O)Nc2cc(-c3c(O)ccc4ccccc34)c(O)c3ccccc23)cc1,train,3
COc1ccc(S(=O)(=O)Nc2cc(-c3csc(C#N)c3)ccc2C)cc1,train,4
COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1N1CCNCC1,train,10
COc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC(=O)O)cc2)cc1-n1cnnn1,test,6
COc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2)cc1,train,3
COc1ccc(S(=O)(=O)Nc2ccccc2C=Cc2ccncc2)cc1,train,10
COc1ccc(S(=O)(=O)Nc2ccccc2CN(C)CC=Cc2ccc(Cl)cc2)cc1,train,7
COc1ccc(S(=O)(=O)Nc2cccnc2Nc2ccc(O)cc2)cc1,train,16
COc1ccc(S(=O)(=O)ON=C2C=C(C)C(=O)C(C)=C2)cc1,train,1
COc1ccc(S(=O)(=O)c2csc3c2NC(=O)CC3c2ccsc2)cc1,train,5
COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1,train,10
COc1ccc(SCC(=O)N(CCN(C)C)c2nc3c(C)cccc3s2)cc1,train,4
COc1ccc(SCC2CN(C)CCC2c2ccc(F)cc2)cc1,val,4
COc1ccc([N+](=O)[O-])c(S(=O)(=O)c2ccc(Cl)cc2)n1,train,5
COc1ccc([N+](=O)[O-])cc1O,train,3
COc1ccc2[nH]c(=O)c(C(CC(=O)N3CCN(C)CC3)c3c(O)cc(O)c4c(=O)cc(-c5ccccc5)oc34)cc2c1,train,92
COc1ccc2[nH]c(=O)c(C3CC(=O)Oc4cc(O)c5c(=O)c(-c6ccc(Cl)cc6)coc5c43)cc2c1,test,32
COc1ccc2[nH]c(=O)c(C3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6F)coc5c43)cc2c1,train,59
COc1ccc2[nH]c(=O)c(CCC(=O)NCCCN3CCCC(C)C3)cc2c1,train,10
COc1ccc2[nH]c(=O)c(CNCc3ccccc3)cc2c1,train,3
COc1ccc2[nH]c(=O)c(Cc3ccccc3)c(O)c2c1,train,5
COc1ccc2[nH]c(=O)c3c(c2c1)OC(C)(C)C=C3,train,62
COc1ccc2[nH]c(=O)c3sccc3c2c1Br,test,9
COc1ccc2[nH]c(=O)oc2c1,train,2
COc1ccc2[nH]c(=S)[nH]c2c1,train,5
COc1ccc2[nH]c(C(=O)N3CCC(CC(C)(C)O)CC3)cc2c1,train,5
COc1ccc2[nH]c(C(=O)c3ccccc3)cc2c1,train,4
COc1ccc2[nH]c(C)c(-c3csc(NC(=O)C4CC(=O)OC4(C)C)n3)c2c1,val,9
COc1ccc2[nH]c(C)c(CCNC(=O)C(F)(F)F)c2c1,train,6
COc1ccc2[nH]c(C)c(CCNC(=O)C3CCCCC3C(=O)OCC(F)(F)F)c2c1,train,7
COc1ccc2[nH]c(C)c(CCNC(=O)c3cc(OC)c(OC)c(OC)c3)c2c1,train,7
COc1ccc2[nH]c(C)c(CCNC(=O)c3cc([N+](=O)[O-])ccc3Cl)c2c1,train,7
COc1ccc2[nH]c(C)c(CCNC(=O)c3cc4ccccc4oc3=O)c2c1,train,3
COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(C)c([N+](=O)[O-])c3)c2c1,train,6
COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(C)cc3)c2c1,test,7
COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(F)cc3)c2c1,train,7
COc1ccc2[nH]c(C)c(CCNC(=O)c3ccc(OC)c(OC)c3)c2c1,train,5
COc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)c2c1,train,6
COc1ccc2[nH]c(CN3CCN(CC(=O)N4CCCC4)CC3)nc2c1,train,5
COc1ccc2[nH]c(O)c(-c3[nH]c4ccccc4c3N=O)c2c1,train,5
COc1ccc2[nH]c(S(=O)(=O)Cc3c(C)c(OC)c(C)c[n+]3[O-])nc2c1,train,1
COc1ccc2[nH]c(S(=O)(=O)Cc3ncc(C)c(OC)c3C)nc2c1,train,1
COc1ccc2[nH]c(S(=O)Cc3ncc(C(=O)O)c(OC)c3C)nc2c1,train,1
COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1,train,71
COc1ccc2[nH]c(S(=O)Cc3ncc(CO)c(OC)c3C)nc2c1,train,2
COc1ccc2[nH]c(S(=O)Cc3ncc(COC4OC(C(=O)O)C(O)C(O)C4O)c(OC)c3C)nc2c1,train,1
COc1ccc2[nH]c(SCc3[nH]cc(C)c(=O)c3C)nc2c1,test,29
COc1ccc2[nH]c(SCc3cccc(I)c3)nc2c1,train,10
COc1ccc2[nH]c(SCc3ncc(C(=O)O)c(OC)c3C)nc2c1,train,30
COc1ccc2[nH]c(SCc3ncc(C)c(OC)c3C)nc2c1,train,10
COc1ccc2[nH]c3c(-c4cccc5ccccc45)nccc3c2c1,train,4
COc1ccc2[nH]c3c(-c4ccnc(N)n4)nccc3c2c1,train,1
COc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1,train,1
COc1ccc2[nH]c3c(c2c1)CCCC3NC(=O)C(C(C)C)N1Cc2ccccc2C1=O,train,47
COc1ccc2[nH]c3c(c2c1)CCCC3NC(=O)c1c[nH]c(=O)c2ccccc12,train,16
COc1ccc2[nH]c3c(c2c1)CCN(c1cc(O)n(C)c1O)C3,val,50
COc1ccc2[nH]c3c(c2c1)CCN1CC2CC3C1C(C(C)O)C2,train,2
COc1ccc2[nH]c3c(c2c1)CCNC3,train,1
COc1ccc2[nH]c3c(c2c1)CCNC3=O,train,25
COc1ccc2[nH]c3c(c2c1)CCNC3C(=O)O,train,6
COc1ccc2[nH]c3c(c2c1)CCNC3c1ccc(OC)c(COc2ccc([N+](=O)[O-])c(C)c2)c1,test,7
COc1ccc2[nH]c3c(c2c1)CN(C(=O)C(CCSC)Nc1ccc2c(cc1=O)C(NC(C)=O)CCc1cc(OC)c(OC)c(OC)c1-2)CC3,test,43
COc1ccc2[nH]c3c(c2c1)CN(C(=O)CCn1ccc2ccccc21)CC3,train,13
COc1ccc2[nH]cc(C(=O)CN(C)C)c2c1,train,1
COc1ccc2[nH]cc(C3=CCNCC3)c2c1,train,4
COc1ccc2[nH]cc(C=C3C(=O)Nc4ccc(NC(=O)CCN5CCCCC5)cc43)c2c1,train,9
COc1ccc2[nH]cc(C=O)c2c1,train,6
COc1ccc2[nH]cc(CC(=O)O)c2c1,train,56
COc1ccc2[nH]cc(CC(C)N)c2c1,train,1
COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,train,24
COc1ccc2[nH]cc(CCN)c2c1,train,61
COc1ccc2[nH]cc(CCNC(=O)C(=O)c3c(-c4ccccc4)n(C)c4ccccc34)c2c1,train,6
COc1ccc2[nH]cc(CCNC(=O)C(C(C)C)N3Cc4ccccc4C3=O)c2c1,train,10
COc1ccc2[nH]cc(CCNC(=O)C(CC(C)C)N3Cc4ccccc4C3=O)c2c1,train,12
COc1ccc2[nH]cc(CCNC(=O)C(c3ccccc3)c3ccccc3)c2c1,train,17
COc1ccc2[nH]cc(CCNC(=O)C3(c4ccccc4)CCOCC3)c2c1,train,10
COc1ccc2[nH]cc(CCNC(=O)CC(Cn3cnnn3)c3ccc(Cl)cc3)c2c1,train,9
COc1ccc2[nH]cc(CCNC(=O)CC3(Cn4cnnn4)CCCCC3)c2c1,train,10
COc1ccc2[nH]cc(CCNC(=O)CC3(n4cccc4)CCOCC3)c2c1,val,10
COc1ccc2[nH]cc(CCNC(=O)CCc3c(C)c(C#N)c4[nH]c5ccccc5n4c3=O)c2c1,test,9
COc1ccc2[nH]cc(CCNC(=O)c3cc(-c4ccco4)[nH]n3)c2c1,train,15
COc1ccc2[nH]cc(CCNC(=O)c3cc(=O)cco3)c2c1,val,13
COc1ccc2[nH]cc(CCNC(=O)c3ccc(Cl)cc3)c2c1,train,6
COc1ccc2[nH]cc(CCNC(=O)c3cn(CC(C)C)c(=O)c4ccccc34)c2c1,val,12
COc1ccc2[nH]cc(CCNC(=O)c3nn(-c4ccccc4)nc3C)c2c1,train,3
COc1ccc2[nH]cc(CCNC(=O)c3sc(NC(=O)CCC(=O)O)nc3C)c2c1,train,10
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,test,117
COc1ccc2[nH]cc(CCNS(=O)(=O)Cc3ccccc3)c2c1,train,7
COc1ccc2[nH]cc(CCNS(=O)(=O)c3ccccc3)c2c1,train,7
COc1ccc2[nH]cc(CCO)c2c1,train,8
COc1ccc2[nH]cc(CCn3c(O)c(CCC(=O)O)[nH]c3=O)c2c1,train,10
COc1ccc2[nH]cc(CN3CCCC4(CCN(c5nc(C)cc(C)n5)CC4)C3=O)c2c1,train,5
COc1ccc2[nH]nnc2c1,train,13
COc1ccc2c(-c3ccc(CNS(N)(=O)=O)cc3)ccnc2c1,train,11
COc1ccc2c(-c3ccc(O)c(C)c3)ccnc2c1,val,4
COc1ccc2c(=O)c(-c3ccc(OC)c(OC)c3)coc2c1,train,3
COc1ccc2c(=O)c(-c3ccccc3)c(C)oc2c1,train,15
COc1ccc2c(=O)c(-c3ccccc3)coc2c1,train,7
COc1ccc2c(=O)c(C(=O)NCCc3c[nH]cn3)c[nH]c2c1,train,10
COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C,train,5
COc1ccc2c(=O)c(CC(=O)O)coc2c1,train,21
COc1ccc2c(=O)c(O)c(-c3ccccc3)oc2c1,train,14
COc1ccc2c(=O)c(OC)c(-c3cc(OC)c(OC)c(OC)c3)oc2c1,train,1
COc1ccc2c(=O)c(OC)c(-c3ccccc3)oc2c1,train,13
COc1ccc2c(=O)c(Oc3ccc(C(=O)NCC4CCCO4)cc3)c(C)oc2c1,test,4
COc1ccc2c(=O)c([N+](=O)[O-])c(O)oc2c1,test,5
COc1ccc2c(=O)c3c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c3oc2c1,train,1
COc1ccc2c(=O)c3c(O)c(OC)c(O)cc3oc2c1,train,1
COc1ccc2c(=O)c3c(O)cc(O)cc3oc2c1,train,1
COc1ccc2c(=O)c3c(O)cccc3oc2c1,train,1
COc1ccc2c(=O)c3ccccc3oc2c1,train,1
COc1ccc2c(=O)cc(-c3cc(Br)cc4c3OCOC4)oc2c1,val,4
COc1ccc2c(=O)cc(-c3cc(OC)c(OC)c(OC)c3)oc2c1,test,5
COc1ccc2c(=O)cc(-c3ccc(O)cc3)oc2c1,val,6
COc1ccc2c(=O)cc(-c3ccc(OC)c(OC)c3)oc2c1,test,53
COc1ccc2c(=O)cc(-c3cccc(OC)c3OC)oc2c1,train,2
COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,train,38
COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC,train,6
COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C,val,10
COc1ccc2c(=O)cc(C(Cl)(Cl)Cl)oc2c1,test,2
COc1ccc2c(=O)n(CC3CCN(CCn4cc(C)cn4)CC3)cnc2c1,train,5
COc1ccc2c(=O)oc3c(OC)cc(CCN(C)C)c4c(=O)oc1c2c34,train,58
COc1ccc2c(C(=O)Nc3ccc(NC(=O)c4nn(C5CCN(C(=O)CC(C)(C)C#N)CC5)c5ccc(F)cc45)cc3Cl)cnn2c1,train,6
COc1ccc2c(C(=S)N(C)CC(=O)O)cccc2c1C(F)(F)F,train,9
COc1ccc2c(C)[nH]c(=NC(=N)N)nc2c1,train,5
COc1ccc2c(C)[nH]c(=NC(=N)NC(C)=O)nc2c1,train,4
COc1ccc2c(C)c(CC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)c(=O)oc2c1,train,1
COc1ccc2c(C)c(CC(=O)N3CC4CC(C3)c3cccc(=O)n3C4)c(=O)oc2c1OC,train,1
COc1ccc2c(C)c(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,train,10
COc1ccc2c(C)c(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1OC,train,11
COc1ccc2c(C)c(CC(=O)Nc3cccc4c3ccn4C(C)C)c(=O)oc2c1OC,train,18
COc1ccc2c(C)c(CCC(=O)NC(CC(C)C)C(=O)O)c(=O)oc2c1C,train,10
COc1ccc2c(C)c(CCC(=O)NC(CSCc3ccccc3)C(=O)O)c(=O)oc2c1C,train,9
COc1ccc2c(C)c(CCC(=O)NC3CC3)c(=O)oc2c1,test,1
COc1ccc2c(C)c(CCC(=O)NC3CC3)c(=O)oc2c1C,val,1
COc1ccc2c(C)c(CCC(=O)NCCCN3CCCC3=O)c(=O)oc2c1C,val,1
COc1ccc2c(C)c(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)oc2c1,train,3
COc1ccc2c(C)c(CCC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1,train,9
COc1ccc2c(C)cc(=O)oc2c1,val,15
COc1ccc2c(C)cc(N3CCOC(C(=O)N4CCCC4)C3)nc2c1,train,5
COc1ccc2c(C)nc(Nc3nc(=O)c(C)c(C)[nH]3)nc2c1,test,4
COc1ccc2c(C3=Cc4c(OC)c(OC)c5c(ccc6cc(OC)c(OC)cc65)c4CCN3C)cc(=O)oc2c1,train,57
COc1ccc2c(C=O)c[nH]c2c1,train,7
COc1ccc2c(CCNC(=O)C(C)Sc3nnnn3-c3cccc(C)c3)c[nH]c2c1,train,14
COc1ccc2c(CN(C)CCC#N)cc(=O)oc2c1,train,6
COc1ccc2c(CN3CC=C(c4ccccc4)CC3)cc(=O)oc2c1,train,3
COc1ccc2c(CN3CCN(c4ccccc4OC)CC3)cc(=O)oc2c1,val,3
COc1ccc2c(CN3CCc4ccccc4C3)cc(=O)oc2c1,test,4
COc1ccc2c(Cc3ccccc3F)c3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,train,4
COc1ccc2c(Cc3ccccc3F)c3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2,train,5
COc1ccc2c(Cl)c(C(=O)NNC(=O)C3CC3)sc2c1,train,8
COc1ccc2c(NC(=O)Nc3cccc(C(F)(F)F)n3)ccnc2c1,train,9
COc1ccc2c(Nc3cc(NC(=O)c4cccc(C(C)(C)C#N)c4)ccc3C)ncnc2c1,test,10
COc1ccc2c(O)c(C(=O)c3ccccc3)oc2c1,train,11
COc1ccc2c(OC)c3c(nc2c1OC)OCC3,train,67
COc1ccc2c(OC)c3ccoc3nc2c1,train,1
COc1ccc2c(OC)c3ccoc3nc2c1OC,val,27
COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCN(C)C(=O)C4C3)cc(-c3nc(C(C)C)cs3)nc2c1C,train,9
COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)cc3F)ccnc2c1,val,14
COc1ccc2c(Oc3ccc(NC(=O)c4c(C)n(CC(C)(C)O)n(-c5ccccc5)c4=O)nc3)ccnc2c1,test,1
COc1ccc2c(c1)-c1c(O)c(OC)cc3c1C(C2)NCC3,train,2
COc1ccc2c(c1)-c1c3c(cc4c1C(C2)NCC4)OCO3,val,1
COc1ccc2c(c1)-c1nn(CCCN(C)C)c3ccc([N+](=O)[O-])c(c13)N2,train,6
COc1ccc2c(c1)=C(Cc1c[nH]cn1)C(=O)N=2,train,10
COc1ccc2c(c1)C(=O)CC(c1ccc(OC)c(OC)c1)O2,train,2
COc1ccc2c(c1)C(=O)CC(c1ccccc1)O2,val,17
COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,train,24
COc1ccc2c(c1)C(=O)NC(Cc1ccccc1)C(=O)NCCC(=O)N1CCCC1C(=O)N2,train,9
COc1ccc2c(c1)C(=O)c1nccc3c(OC)c(OC)c(OC)c-2c13,train,1
COc1ccc2c(c1)C(=O)c1nccc3c(OC)c4c(c-2c13)OCO4,train,1
COc1ccc2c(c1)C(=O)c1nccc3cc4c(c-2c13)OCO4,train,1
COc1ccc2c(c1)C(C(=O)N(Cc1ccc(N(C)C)cc1)c1ccc(C(C)C)cc1)CCC2,train,3
COc1ccc2c(c1)C(C)(C)C1=NCCc3c(O)c(OC)c(OC)c-2c31,train,1
COc1ccc2c(c1)C(C)(C)C1=NCCc3c(OC)c(O)c(OC)c-2c31,train,1
COc1ccc2c(c1)C(C)(C)C1=NCCc3c(OC)c4c(c-2c31)OCO4,train,1
COc1ccc2c(c1)C(C)(C)C1=NCCc3cc4c(c-2c31)OCO4,train,1
COc1ccc2c(c1)C(C)(O)C1=NCCc3cc4c(c-2c31)OCO4,train,1
COc1ccc2c(c1)C(C1CCN(C)CC1)Oc1ccccc1S2,train,4
COc1ccc2c(c1)C(O)C1c3c(cc4c(c3-2)OCO4)CCN1C,train,2
COc1ccc2c(c1)C(O)C1c3c(cc4c(c3-2)OCO4)CC[N+]1(C)[O-],train,1
COc1ccc2c(c1)C(OC)C1NCCc3cc4c(c-2c31)OCO4,train,1
COc1ccc2c(c1)C(OC)C1c3c(cc4c(c3-2)OCO4)CCN1C,train,1
COc1ccc2c(c1)C(OC)C1c3c(cc4c(c3-2)OCO4)CC[N+]1(C)[O-],train,1
COc1ccc2c(c1)C(c1ccc(C(C)=O)o1)OC2=O,train,11
COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)O)c1nnc(C)n1-2,train,10
COc1ccc2c(c1)C(c1ccc(F)cc1)=C(CN1CCCC1)CO2,train,7
COc1ccc2c(c1)C1(C)CCC(=O)CC1CC2,train,2
COc1ccc2c(c1)C1(CCN(C(=O)Cc3ccc(OC)c(Cl)c3)C1)C(=O)N2,train,5
COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,train,12
COc1ccc2c(c1)C13CCCCC1C(C2)NCC3,train,1
COc1ccc2c(c1)C=C1Cn3c-2c(C2CCCCC2)c2ccc(cc23)C(=O)NS(=O)(=O)N(C)CCOCCN(C)C1=O,val,10
COc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3cn[nH]c3)cc1OCCN(C)C)CO2,train,3
COc1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4,train,1
COc1ccc2c(c1)CC1c3c(cc4c(c3-2)OCO4)CCN1C,val,3
COc1ccc2c(c1)CC1c3c(cc4c(c3-2)OCO4)CC[N+]1(C)[O-],test,1
COc1ccc2c(c1)CCC(c1ccccc1)=C2c1ccc(OCCN2CCCC2)cc1,train,1
COc1ccc2c(c1)CCC1C2=NN(C(C)=O)C1c1cccc(I)c1,train,4
COc1ccc2c(c1)CCC1C2CCC2(C)C(=O)CCC12,train,16
COc1ccc2c(c1)CCC1C2CCC2(C)C(NCCCCCCn3c(O)ccc3O)CCC12,train,5
COc1ccc2c(c1)CCCC2(O)CNC(=O)c1ccc(-c2ccsc2)cc1,val,15
COc1ccc2c(c1)CCN(C(=O)C1CCc3[nH]c(C)nc3C1)C2,train,5
COc1ccc2c(c1)CN(C)CC2c1ccc(Cl)c(Cl)c1,val,4
COc1ccc2c(c1)CN(C)CCS2,train,6
COc1ccc2c(c1)N(C(C)=O)C(C)(C)c1ssc(=S)c1-2,train,5
COc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2,val,5
COc1ccc2c(c1)N1C(=O)CC34C=CC[N+]5([O-])CCC2C(CC3)C145,train,4
COc1ccc2c(c1)N1C(=O)CC3OCC=C4CN5CCC26C5CC4C3C16,val,1
COc1ccc2c(c1)Nc1c(cc(O)n1CCN(C)C)S2,train,10
COc1ccc2c(c1)OC(=Cc1ccccc1)C2=O,train,20
COc1ccc2c(c1)OC(=O)C(O)N2O,train,2
COc1ccc2c(c1)OC(=O)C(O)N2OC,train,4
COc1ccc2c(c1)OC(OC1OC(C(=O)O)C(O)C(O)C1O)C(O)N2,train,2
COc1ccc2c(c1)OC(OC1OC(CO)C(O)C(O)C1O)C(=O)N2,train,16
COc1ccc2c(c1)OC(OC1OC(CO)C(O)C(O)C1O)C(=O)N2O,test,2
COc1ccc2c(c1)OC(OC1OC(CO)C(O)C(O)C1O)C(=O)N2OC,test,2
COc1ccc2c(c1)OC(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O)C(=O)N2O,train,1
COc1ccc2c(c1)OC(c1cccc(OC)c1OC)CC2=O,train,4
COc1ccc2c(c1)OC(c1ccccc1)CC2=O,train,2
COc1ccc2c(c1)OC1(O)COc3cc(OC)c(OC)cc3C1=C2,train,14
COc1ccc2c(c1)OC1COc3cc(OC)c(OC)cc3C1C2=O,val,6
COc1ccc2c(c1)OC1c3ccc(O)cc3OCC21,train,31
COc1ccc2c(c1)OC1c3ccc(OC)cc3OCC21,train,21
COc1ccc2c(c1)OC1c3ccc(OC4OC(COC(=O)CC(=O)O)C(O)C(O)C4O)cc3OCC21,train,3
COc1ccc2c(c1)OCC(=Cc1ccc(OC)c(O)c1)C2=O,train,18
COc1ccc2c(c1)OCC(Cc1ccc(O)c(OC)c1)C2=O,train,14
COc1ccc2c(c1)OCC(Cc1ccc(OC)c(OC(C)=O)c1)C2=O,train,6
COc1ccc2c(c1)OCC(Cc1ccc(OC)c(OC)c1)C2=O,test,6
COc1ccc2c(c1)OCC(Cc1ccc(OC)c(OC)c1)C2O,test,4
COc1ccc2c(c1)OCC1Oc3cc(OC)ccc3C21,train,14
COc1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4,train,37
COc1ccc2c(c1)OCc1c-2oc2cc(OC)ccc12,train,25
COc1ccc2c(c1)SCC(=NN=C1CSc3cc(OC)ccc3N1)N2,train,5
COc1ccc2c(c1)[nH]c1c(C)nccc12,train,95
COc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)OC(C)(C)C)ccc1F)cn2C(C)=O,train,10
COc1ccc2c(c1)c(C1=C(c3c[nH]c4ccccc34)C(=O)NC1=O)cn2CCCN(C)C,test,10
COc1ccc2c(c1)c(CC(=O)N1CCN(C(=O)c3ccccc3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1,train,5
COc1ccc2c(c1)c(CC(=O)N1CCN(c3ccccc3)CC1)c(C)n2C(=O)c1ccc(Cl)cc1,val,3
COc1ccc2c(c1)c(CC(=O)N1CCOCC1)c(C)n2C(=O)c1ccc(Cl)cc1,train,4
COc1ccc2c(c1)c(CC(=O)NC(C)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1,test,8
COc1ccc2c(c1)c(CC(=O)NC(c1ccccc1)c1ccc(Br)cc1)c(C)n2C(=O)c1ccc(Cl)cc1,test,7
COc1ccc2c(c1)c(CC(=O)NC13CC4CC(CC(C4)C1)C3)c(C)n2C(=O)c1ccc(Cl)cc1,train,7
COc1ccc2c(c1)c(CC(=O)NC1CC1)c(C)n2C(=O)c1ccc(Cl)cc1,train,8
COc1ccc2c(c1)c(CC(=O)NCCCN1CCCCC1)c(C)n2C(=O)c1ccc(Cl)cc1,train,7
COc1ccc2c(c1)c(CC(=O)NCCOc1c(C)cccc1C)c(C)n2C(=O)c1ccc(Cl)cc1,train,7
COc1ccc2c(c1)c(CC(=O)NCCOc1ccc(Cl)cc1)c(C)n2C(=O)c1ccc(Cl)cc1,train,7
COc1ccc2c(c1)c(CC(=O)NCCSc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1,train,7
COc1ccc2c(c1)c(CC(=O)NCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1,train,6
COc1ccc2c(c1)c(CC(=O)NCc1cc(OC)c(OC)c(OC)c1)c(C)n2C(=O)c1ccc(Cl)cc1,train,7
COc1ccc2c(c1)c(CC(=O)NCc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1,train,7
COc1ccc2c(c1)c(CC(=O)Nc1c(C)n(C)n(-c3ccccc3)c1=O)c(C)n2C(=O)c1ccc(Cl)cc1,train,8
COc1ccc2c(c1)c(CC(=O)Nc1cc3oc4ccccc4c3cc1OC)c(C)n2C(=O)c1ccc(Cl)cc1,train,6
COc1ccc2c(c1)c(CC(=O)Nc1ccc(Cl)cn1)c(C)n2C(=O)c1ccc(Cl)cc1,train,8
COc1ccc2c(c1)c(CC(=O)Nc1ccc3c(c1)OCCO3)c(C)n2C(=O)c1ccc(Cl)cc1,val,7
COc1ccc2c(c1)c(CC(=O)Nc1ccccn1)c(C)n2C(=O)c1ccc(Cl)cc1,train,4
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,train,58
COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,val,22
COc1ccc2c(c1)c(CC(=O)OCC(N)=O)c(C)n2C(=O)c1ccc(Cl)cc1,train,6
COc1ccc2c(c1)c(CC(=O)OCc1ccccc1F)c(C)n2C(=O)c1ccc(Cl)cc1,train,4
COc1ccc2c(c1)cc(C(=O)NC(C(=O)N1CCCC1C(=O)O)C(C)C)n2C,train,1
COc1ccc2c(c1)cc(C(=O)NC(C(=O)NCCc1c[nH]c3ccccc13)C(C)C)n2C,train,14
COc1ccc2c(c1)cc(C(=O)NC(C)C(=O)NCCc1c[nH]c3ccccc13)n2C,train,14
COc1ccc2c(c1)n(CCN)c(=O)n2C(=O)C1CC(C)CCC1C(C)C,train,4
COc1ccc2c(c1)sc1nc(=O)n(-c3cccc(Cl)c3)c(=O)n12,train,5
COc1ccc2c(c1CC=C(C)C)OC1COc3cc4c(cc3C1(O)C2=O)OCO4,train,1
COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1C(C2)N(C)CC3,test,2
COc1ccc2c(c1O)-c1c(O)c(OC)cc3c1C(C2)[N+](C)(C)CC3,train,3
COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)N(C)CC3,train,83
COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)NCC3,train,1
COc1ccc2c(c1O)-c1c(OC)c(OC)cc3c1C(C2)[N+](C)(C)CC3,val,2
COc1ccc2c(c1O)-c1cccc3c1C(C2)N(C)CC3,val,1
COc1ccc2c(c1O)C(Cc1ccc(O)cc1)NCC2,train,1
COc1ccc2c(c1O)C1Cc3cc4c(cc3CN1CC2)OCO4,train,1
COc1ccc2c(c1O)CN1CCc3cc4c(cc3C1C2)OCO4,train,1
COc1ccc2c(c1O)OCC1c3ccc(O)cc3OC21,train,1
COc1ccc2c(c1O)Oc1c(O)ccc3c1C(C2)N(C)CC3,train,2
COc1ccc2c(c1O)Oc1c(OC)ccc3ccnc(c13)C2=O,train,1
COc1ccc2c(c1OC)C(=O)N1C(C(=O)O)Cc3c([nH]c4ccccc34)C21,val,5
COc1ccc2c(c1OC)C(=O)N1CCc3cc4c(cc3C(=O)C21O)OCO4,val,2
COc1ccc2c(c1OC)C(=O)N1CCc3cc4c(cc3C1C2)OCO4,train,2
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)N(CCC(=O)NCC3CCCO3)C21,train,55
COc1ccc2c(c1OC)C(=O)N1c3ccccc3C(=O)OC21,train,1
COc1ccc2c(c1OC)C(=O)OC2,train,11
COc1ccc2c(c1OC)C(=O)OC2C(C(C)=O)C(C)=O,train,5
COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,train,80
COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3,train,30
COc1ccc2c(c1OC)C(=O)c1ccoc1C2=O,train,5
COc1ccc2c(c1OC)C(Cc1ccccc1)N1CCc3cc4c(cc3C1=C2)OCO4,train,1
COc1ccc2c(c1OC)C(Cc1ccccc1)N1CCc3cc4c(cc3C1C2)OCO4,train,5
COc1ccc2c(c1OC)C(O)C1c3c(cc4c(c3-2)OCO4)CCN1C,train,1
COc1ccc2c(c1OC)CC1c3c(cc4c(c3-2)OCO4)CCN1C,train,2
COc1ccc2c(c1OC)CN(C)CCc1cc3c(cc1C(=O)C2)OCO3,train,10
COc1ccc2c(c1OC)CN(C)c1c-2ccc2cc3c(cc12)OCO3,train,20
COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1=C2)OCO4,val,53
COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,train,14
COc1ccc2c(c1OC)OC1c3ccc(O)cc3OCC21,test,48
COc1ccc2c(c1OC)OC1c3ccc(OC4OC(CO)C(O)C(O)C4O)cc3OCC21,train,56
COc1ccc2c(c1OC)OCC(c1ccc(OC)c(OC)c1OC)C2,train,8
COc1ccc2c(c1OC)Oc1c(OC)ccc3c1C(C2)N(C)CC3,train,1
COc1ccc2c(c1OC)c(=O)n1c3ccc(OC(C)=O)cc3c3ccnc2c31,train,32
COc1ccc2c(c1OC)c(=O)n1c3ccccc3c3c(-c4ccccc4)cnc2c31,train,43
COc1ccc2c(c1OCc1ccccc1)CC(C(=O)O)N(C(=O)C(c1ccccc1)c1ccccc1)C2,train,8
COc1ccc2c(c[n+](C)c3c4cc5c(cc4ccc23)OCO5)c1OC,train,11
COc1ccc2c(ccc3c(CCN(C)C)cc4c(c32)OCO4)c1,train,1
COc1ccc2c(ccc3c(CCN(C)C)cc4c(c32)OCO4)c1OC,train,1
COc1ccc2c(ccc[n+]2CCCS(=O)(=O)O)c1,test,5
COc1ccc2c(ccn2CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,val,10
COc1ccc2c(ccn2CC(=O)NC(Cc2ccccc2)C(=O)O)c1,train,10
COc1ccc2c(ccn2CCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,train,10
COc1ccc2c(ccn2CCCNC(=O)Cn2c(C)ccc2C)c1,train,5
COc1ccc2c(n1)c(CCNC(=O)c1ccco1)c1n2Cc2cccnc2-1,train,5
COc1ccc2c3c([nH]c2c1)C(C)=NCC3,train,49
COc1ccc2c3c([nH]c2c1)C(C=C(C)C)N1C(=O)C2CCCN2C(=O)C1C3,val,6
COc1ccc2c3c([nH]c2c1)C(CC(C)C)N1C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C1C3,test,5
COc1ccc2c3c([nH]c2c1)C1CC2C(=CCO)CN1C1C3OCC21,val,28
COc1ccc2c3c([nH]c2c1)C1CC2C(CC(O)C(OC)C2C(=O)O)CN1CC3,train,21
COc1ccc2c3c([nH]c2c1)CCN(C)CC3,val,1
COc1ccc2c3c(c(=O)oc2c1OC(C)C(=O)c1ccccc1)CCCC3,train,3
COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1C(O)CCN1C3,train,1
COc1ccc2c3c(c4cc(OC)c(OC)cc4c2c1)CC1CCCN1C3,train,2
COc1ccc2c3c(n(C)c2c1)C1CC2C(C(C)=O)=COCC2C(C3)N1C,train,1
COc1ccc2c3c(n(C)c2c1CC(C(C)=O)C1CC2c4c(c5ccccc5n4C)CC(C1CO)N2C)C1CC2C(C(C)=O)=COCC2C(C3)N1C,train,2
COc1ccc2c3c(n(C)c2c1CC(C(C)=O)C1CC2c4c(c5ccccc5n4C)CC(C1COC(C)=O)N2C)C1CC2C(C(C)=O)=COCC2C(C3)N1C,test,1
COc1ccc2c3c1OC1C(=O)C=CC4(O)C(C2)N(C)CCC314,train,16
COc1ccc2c3c1OC1C(=O)C=CC4C(C2)N(C)CCC314,train,15
COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(C)CCC314,train,35
COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314,train,21
COc1ccc2c3c1OC1C(O)C=CC(C=C2)C31CCN(C)C,train,3
COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341,test,39
COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341,train,11
COc1ccc2c3c1OC1C(OC(C)=O)C=CC4C(C2)N(C)CCC341,val,15
COc1ccc2c3c1OC1CC(=O)C=CC31CCN(C)C2,train,5
COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2,train,111
COc1ccc2c3c4n(c2c1)C(C=C(C)C)OOC(C)(C)CC4N1C(=O)C2CCCN2C(=O)C1(O)C3O,train,5
COc1ccc2c3c4n(c2c1)C(C=C(C)C)OOC(C)(C)CC4N1C(=O)C2CCCN2C(=O)C1(O)C3OCC=C(C)C,train,5
COc1ccc2c3ccnc4ccc(=O)n(c2c1)c43,train,22
COc1ccc2c3n(c(=NC(=O)c4cccnc4)nc2c1OC)CCN3,train,5
COc1ccc2c3occc(=O)c3n(C)c2c1,train,1
COc1ccc2cc(-c3[nH]c(-c4ccc(S(C)=O)cc4)nc3-c3ccncc3)ccc2c1,train,15
COc1ccc2cc(-c3c(-c4ccncc4)nc(-c4ccc(S(C)(=O)=O)cc4C)n3C)ccc2c1,train,4
COc1ccc2cc(-c3cc(-c4cc(Cl)cc(Cl)c4)nn3C(C)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1,train,11
COc1ccc2cc(-c3cccc(Cl)c3)c(=O)oc2c1,train,3
COc1ccc2cc(-c3ccccc3Cl)c(=O)oc2c1,test,3
COc1ccc2cc(-c3n(C)c4ccc(S(C)(=O)=O)cc4[n+]3C)oc2c1,test,13
COc1ccc2cc(C#N)c(SCC(=O)Nc3nc4cc(C)ccc4s3)nc2c1,train,11
COc1ccc2cc(C(=O)C=Cc3cccnc3)ccc2c1,train,5
COc1ccc2cc(C(=O)N3CCC(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)CC3)[nH]c2c1,train,19
COc1ccc2cc(C(=O)NC(Cc3ccccc3)C(=O)NCc3ccco3)[nH]c2c1,train,10
COc1ccc2cc(C(=O)NCC3(OCCO)CCCC3)[nH]c2c1,train,18
COc1ccc2cc(C(=O)OC(C)C)sc(=O)c2c1OC,train,5
COc1ccc2cc(C(C)C(=O)O)ccc2c1,val,49
COc1ccc2cc(C(C)C(=O)Oc3ccc(C(N)=S)cc3)ccc2c1,train,9
COc1ccc2cc(C(C)C=O)ccc2c1,train,1
COc1ccc2cc(C(C)CO)ccc2c1,train,1
COc1ccc2cc(C3CC(=O)Oc4ccc5c(=O)c(-c6ccc(OC)c(OC)c6)coc5c43)c(=O)[nH]c2c1,val,27
COc1ccc2cc(C3CC(=O)Oc4ccc5c(=O)c(-c6ccccc6F)coc5c43)c(=O)n(C)c2c1,train,22
COc1ccc2cc(C3SCC(=O)N3c3ccc(F)cc3F)ccc2c1,train,5
COc1ccc2cc(C=NNC(=O)CN(c3cccc(C)c3)S(C)(=O)=O)c(Cl)nc2c1,train,9
COc1ccc2cc(CCC(C)=O)ccc2c1,test,5
COc1ccc2cc(N(C)C(=O)C3=NOC4C(O)C=CC(O)C4(O)C3)c(=O)oc2c1OC,train,13
COc1ccc2cc(NC(=O)C3=NOC4C(O)C=CC(O)C4(O)C3)c(=O)oc2c1OC,train,5
COc1ccc2cc(OCC3(C(=O)O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1,train,10
COc1ccc2cc(S(=O)(=O)NC(CC(=O)NC(Cc3ccc(CN4C(C)CCCC4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1,train,26
COc1ccc2cc1-c1cc(ccc1O)CC1NCCc3cc4c(cc31)Oc1c(c(OC)c(O)c3c1C(C2)N(C)CC3)O4,train,2
COc1ccc2cc1-c1cc(ccc1O)CC1c3cc4c(cc3CCN1C)Oc1c(OC)c(OC)c3c(c1O4)C(C2)N(C)CC3,train,1
COc1ccc2cc1-c1cc(ccc1O)CC1c3cc4c(cc3CCN1C)Oc1c(OC)cc3c(c1O4)C(C2)N(C)CC3,train,2
COc1ccc2cc1Oc1cc3c(nccc3cc1OC)Cc1ccc(cc1)COc1c(OC)cc3c(c1O)C(C2)N(C)CC3,train,1
COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(O)c3c1C(C2)N(C)CC3,test,17
COc1ccc2cc1Oc1ccc(cc1)CC1=NCCc3cc(OC)c(cc31)Oc1c(OC)c(OC)c(OC)c3c1C(C2)N(C)CC3,train,8
COc1ccc2cc1Oc1ccc(cc1)CC1c3c(c(O)c(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)C4C2)CCN1C,val,1
COc1ccc2cc1Oc1ccc(cc1)CC1c3c(c(OC)c(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)C4C2)CCN1C,train,11
COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc(OC)c(O)c3Oc3cc4c(cc3OC)CCN(C)C4C2)CCN1C,train,4
COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc(OC)c(O)c3Oc3cc4c(cc3OC)CCNC4C2)CCN1C,test,2
COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)C4C2)CCN1C,train,1
COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN=C4C2)CCN1C,val,1
COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN(C)C5C2)CCN1C,train,1
COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCN=C5C2)CCN1C,train,1
COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc(OC)c4c3Oc3cc5c(cc3O4)CCNC5C2)CCN1C,train,2
COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C,train,87
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(OC)c(OC)c(c3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3,train,1
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(OC)c(cc3CCN1C)Oc1c(O)c(OC)cc3c1C(C2)N(C)CC3,val,1
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(O)c(OC)cc3c1C(C2)N(C)CC3,train,18
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1C(C2)N(C)CC3,train,64
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3,train,132
COc1ccc2cc1Oc1ccc(cc1)Cc1nccc3cc(OC)c4c(c13)Oc1cc3c(cc1O4)CCN(C)C3C2,train,1
COc1ccc2cc3[n+](cc2c1O)CCc1cc2c(cc1-3)OCO2,train,5
COc1ccc2cc3[n+](cc2c1OC)CCc1cc(O)c(O)cc1-3,test,5
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,train,27
COc1ccc2cc3n(c(=O)c2c1OC)CCc1cc2c(cc1-3)OCO2,train,16
COc1ccc2ccc(=O)oc2c1,train,38
COc1ccc2ccc(=O)oc2c1C(C=O)=C(C)C,train,30
COc1ccc2ccc(=O)oc2c1C(OC(C)=O)C(=O)C(C)C,train,23
COc1ccc2ccc(=O)oc2c1C1=C(C)COC1=O,train,13
COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)O,val,47
COc1ccc2ccc(=O)oc2c1CC(O)C(C)(C)OC,train,23
COc1ccc2ccc(=O)oc2c1CC=C(C)C,test,55
COc1ccc2ccc(=O)oc2c1OC,val,6
COc1ccc2cccc(CCNC(C)=O)c2c1,train,18
COc1ccc2ccccc2c1C=NNC(=O)CCC(=O)Nc1cc(C)ccc1C,train,8
COc1ccc2ccccc2c1C=O,train,1
COc1ccc2cnn(CC(=O)Nc3ccc(OCCN(C)C)cc3)c(=O)c2c1OC,train,6
COc1ccc2cnoc(=O)c2c1OC,val,25
COc1ccc2nc(-c3ccc(Cl)c(NC(=O)c4cccs4)c3)cn2n1,train,8
COc1ccc2nc(-n3ncc(Cl)c(Cl)c3=O)sc2c1,train,5
COc1ccc2nc(C)cc(OCC(=O)NCc3ccccc3)c2c1,train,1
COc1ccc2nc(C)cc(OCC(=O)Nc3ccccc3OC)c2c1,train,1
COc1ccc2nc(C)cc(SCC(=O)Nc3csc4nc(=O)c(C)nn34)c2c1,train,10
COc1ccc2nc(C=Cc3cccc([N+](=O)[O-])c3)n(-c3ccc(C(=O)O)cc3)c(=O)c2c1,train,10
COc1ccc2nc(Cl)c(-c3nnc4c(Cl)nc5ccccc5n34)cc2c1,test,5
COc1ccc2nc(N(CCn3cccn3)C(=O)COc3ccccc3OC)sc2c1,val,5
COc1ccc2nc(N)sc2c1,train,7
COc1ccc2nc(NC(=O)CN3CCN(C(=O)c4ccco4)CC3)sc2c1,val,5
COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,train,9
COc1ccc2nc(OC3CCNCC3)sc2c1,train,4
COc1ccc2nc3cc(Cl)ccc3c(Nc3cc(CN4CCCC4)c(O)c(CN4CCCC4)c3)c2n1,train,9
COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(O)c(CN4CCN(C)CC4)c3)c2c1,train,9
COc1ccc2nc3ccc(OC)cc3c(SCCCN)c2c1,train,5
COc1ccc2nc3ccccc3nc2c1,train,1
COc1ccc2nc3occc3c(OC)c2c1,train,6
COc1ccc2nccc(C(=O)CCC3CCN(CC#Cc4cc(F)cc(F)c4F)CC3C(=O)O)c2c1,train,8
COc1ccc2nccc(C(=O)Nc3cccc(OC(F)F)c3)c2c1,train,17
COc1ccc2nccc(C(=O)O)c2c1,train,9
COc1ccc2nccc(NC(=O)C3CCN(CCc4ccc(Cl)cc4)CC3)c2n1,test,1
COc1ccc2ncccc2c1,train,1
COc1ccc2nnc(CNC(=O)C3CCCN(C(=O)OC(C)(C)C)C3)n2n1,train,9
COc1ccc2oc(-c3ccc(CNC(=O)C4CCCCC4)cc3)nc2c1,train,6
COc1ccc2oc(-c3ccc(O)cc3)cc(=O)c2c1,train,5
COc1ccc2oc(-c3ccc(OC)c(OC)c3)c(O)c(=O)c2c1,val,3
COc1ccc2oc(-c3ccc(OC)c(OC)c3)c(OC)c(=O)c2c1,train,4
COc1ccc2oc(-c3cccc(OC)c3OC)c(O)c(=O)c2c1,train,3
COc1ccc2oc(-c3cccc(OC)c3OC)cc(=O)c2c1,train,3
COc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1,train,18
COc1ccc2oc(-c3ccccc3)c(OC)c(=O)c2c1,train,8
COc1ccc2oc(-c3ccccc3)cc(=O)c2c1,train,37
COc1ccc2oc(-c3ccccc3OC)cc(=O)c2c1,train,3
COc1ccc2oc(-c3csc(NC(=O)Cc4ccc(F)cc4)n3)cc2c1,train,10
COc1ccc2oc(=O)c(-c3ccc(F)cc3)cc2c1,val,2
COc1ccc2oc(=O)c(-c3nnc(NC4CCCCC4)s3)cc2c1,train,4
COc1ccc2oc(=O)c(C(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)cc2c1,train,6
COc1ccc2oc(=O)cc(C)c2c1,train,13
COc1ccc2oc(=O)cc(CN3CCN(C(=O)c4ccc(Br)cc4)CC3)c2c1,val,8
COc1ccc2oc(=O)cc(CN3CCN(CC#N)CC3)c2c1,train,4
COc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(C)cc4)CC3)c2c1,train,2
COc1ccc2oc(=O)cc(CN3CCN(Cc4ccc(F)cc4)CC3)c2c1,train,3
COc1ccc2oc(=O)cc(CN3CCN(Cc4ccccc4F)CC3)c2c1,train,3
COc1ccc2oc(C(Cl)(Cl)Cl)cc(=O)c2c1,train,2
COc1ccc2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2c1,train,1
COc1ccc2oc3c(CC=C(C)CCC=C(C)C)c(O)c(CC=C(C)C)c(O)c3c(=O)c2c1,val,1
COc1ccc2oc3c(O)ccc(O)c3c(=O)c2c1,val,1
COc1ccc2oc3c(OC)c4c(c(O)c3c(=O)c2c1OC)C1CCCC(C)(O4)O1,train,9
COc1ccc2oc3cc(O)cc(O)c3c(=O)c2c1,train,1
COc1ccc2oc3cc(O)cc(OC)c3c(=O)c2c1OC1OC(COC2OCC(O)C(O)C2O)C(O)C(O)C1O,train,1
COc1ccc2oc3cc(OC)c(OC)c(O)c3c(=O)c2c1,train,1
COc1ccc2oc3cc(OC)c(OC)c(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)c3c(=O)c2c1,val,1
COc1ccc2oc3cc4c(c(O)c3c(=O)c2c1C=CC(C)C)C=CC(C)(C)O4,val,1
COc1ccc2oc3ccccc3c(=O)c2c1,train,5
COc1ccc2occ(C(=O)c3ccc(N=C(C)N(C)C)cc3)c2c1,train,5
COc1ccc2occ(C=O)c(=O)c2c1,train,3
COc1ccc2sc(C(=O)Nc3nn[nH]n3)c(OC(C)C)c2c1,val,14
COc1ccc2sc(N(CC3CCCO3)C(=O)c3cc(C)on3)nc2c1,train,5
COc1cccc(-c2[nH]c3ccccc3c2C2CCC(=O)N2C)c1,train,14
COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F,train,21
COc1cccc(-c2cc(=O)c3c(O)cccc3o2)c1,train,6
COc1cccc(-c2cc(=O)c3c(OC)cccc3o2)c1,train,4
COc1cccc(-c2cc(=O)c3cc(O)ccc3o2)c1,train,5
COc1cccc(-c2cc(=O)c3cc(OC)ccc3o2)c1,train,13
COc1cccc(-c2cc(=O)c3ccc(O)cc3o2)c1,train,15
COc1cccc(-c2cc(=O)c3ccc(OC)cc3o2)c1,train,3
COc1cccc(-c2cc(=O)c3ccccc3o2)c1,train,7
COc1cccc(-c2cc(=O)c3ccccc3o2)c1N,train,5
COc1cccc(-c2cc(=O)c3ccccc3o2)c1OC,train,3
COc1cccc(-c2cc(C(=O)N3CCN(c4cc(C(F)(F)F)ncn4)CC3)n(C)n2)c1,train,10
COc1cccc(-c2cc(C(=O)NCC3CCCN4CCCCC34)[nH]n2)c1,train,51
COc1cccc(-c2cc(C)c(=O)n(CCN3CCOCC3)n2)c1,val,7
COc1cccc(-c2cc(F)c(Nc3ncccc3C(=O)O)c(F)c2)c1,train,11
COc1cccc(-c2cc(F)ccc2C2Cc3nc(N)nc(C)c3C(=O)N2)n1,train,6
COc1cccc(-c2cc(NCc3ccc4c(c3)OCO4)nc(N)n2)c1,train,8
COc1cccc(-c2cc3c(Nc4cccnc4)nccc3[nH]2)c1,train,1
COc1cccc(-c2cc3nc(-c4cccnc4)c(C#N)c(N)n3n2)c1,train,10
COc1cccc(-c2cc3nc(SCCN4CCCC4)n(C4CC4)c(=O)c3s2)c1,train,5
COc1cccc(-c2ccc(C(Oc3cc(-c4ccc(CC(N)C(=O)O)cc4)nc(N)n3)C(F)(F)F)cc2)c1,train,13
COc1cccc(-c2ccc(C=CCN3CCCCCC3)cc2Cl)c1,train,7
COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1,train,10
COc1cccc(-c2cn(CC(=O)NCc3ccc(C)c(C)c3)nc2N2CCOCC2)c1,test,13
COc1cccc(-c2cn3nc(C4CCCCC4)sc3n2)c1,train,4
COc1cccc(-c2csc(NC(=O)c3cn(C)nc3OC)n2)c1,train,5
COc1cccc(-c2nc(=O)c3c(S(C)(=O)=O)nn(-c4ccccc4)c3[nH]2)c1OC,train,11
COc1cccc(-c2nc(C(=O)NCC3CCCO3)cc3c2[nH]c2ccccc23)c1,train,1
COc1cccc(-c2nc(C)c(C(=O)NC(CCSC)C(=O)O)s2)c1,test,9
COc1cccc(-c2nc(C)c(C(=O)NC(Cc3ccccc3)C(=O)O)s2)c1,train,10
COc1cccc(-c2nc(CC(=O)NC(CC(C)C)C(=O)O)cs2)c1OC,train,7
COc1cccc(-c2nc(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cs2)c1,train,9
COc1cccc(-c2nc(CC(=O)NC(Cc3ccccc3)C(=O)O)cs2)c1OC,train,8
COc1cccc(-c2nc(COC(=O)c3nnn(-c4ccc(C)c(F)c4)c3C)c(C)o2)c1OC,train,4
COc1cccc(-c2nc(CSc3nc4c(=O)[nH]c(C)nc4n3C)c(C)o2)c1OC,train,6
COc1cccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3-c3ccc(C)cc3)c(C)o2)c1OC,train,6
COc1cccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3C)c(C)o2)c1OC,train,6
COc1cccc(-c2nc(SC)nc3sc(C(=O)O)c(N)c23)c1,train,4
COc1cccc(-c2nc3c(N4CCCC4)cccc3n2CC2CCCN2)n1,train,1
COc1cccc(-c2nnc(SCCOc3ccc4c(C)cc(=O)oc4c3)o2)c1,train,7
COc1cccc(-c2noc(Cn3ccnc3C)n2)c1OC,train,5
COc1cccc(-c2oc3cc(OC)ccc3c(=O)c2O)c1,val,13
COc1cccc(-c2oc3cc(OC)ccc3c(=O)c2OC)c1,train,3
COc1cccc(-c2oc3ccc(OC)cc3c(=O)c2O)c1,train,2
COc1cccc(-c2oc3ccc(OC)cc3c(=O)c2OC)c1,val,3
COc1cccc(-c2oc3ccccc3c(=O)c2O)c1,test,8
COc1cccc(-c2oc3ccccc3c(=O)c2O)c1OC,test,3
COc1cccc(-c2oc3ccccc3c(=O)c2OC)c1,train,5
COc1cccc(-n2c(=O)[nH]c(O)c(C3NCCc4c3[nH]c3ccc(OC)cc43)c2=O)c1,train,31
COc1cccc(-n2c(C)c(C)n3c4c(=O)[nH]c(=O)n(C)c4nc23)c1,train,5
COc1cccc(-n2c(O)c3n(c2=S)C(c2ccccc2)c2[nH]c4ccccc4c2C3)c1,val,6
COc1cccc(-n2c(SCC(=O)O)nnc2-c2ccccn2)c1,train,10
COc1cccc(-n2nc3c(=O)n(CC(=O)c4ccc(Br)cc4)nc(C)c3c2C)c1,train,4
COc1cccc(-n2nnnc2S(=O)(=O)Cc2ccccc2)c1,train,1
COc1cccc(-n2nnnc2S(C)(=O)=O)c1,test,1
COc1cccc(C(=O)C=Cc2cc(OC)c3c(c2OC)OCO3)c1,train,3
COc1cccc(C(=O)CC2OC(=O)c3c2ccc(OC)c3OC)c1,val,3
COc1cccc(C(=O)CC2c3c(c(Br)c4c(c3OC)OCO4)CCN2C)c1,train,40
COc1cccc(C(=O)COc2ccc(Cc3ccccc3)cc2)c1,test,5
COc1cccc(C(=O)COc2ccc(Cc3sc(=O)[nH]c3O)cc2)c1,train,4
COc1cccc(C(=O)CSc2nsc(SCC(=O)c3cccc(OC)c3)c2C#N)c1,test,5
COc1cccc(C(=O)N2CCN(C(=O)c3cccc(OC)c3OC)CC2)c1,test,3
COc1cccc(C(=O)N2CCn3c(nnc3C(C)C)C2)c1,train,6
COc1cccc(C(=O)N2c3ccccc3NC(=O)CC2C)c1,train,10
COc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1,train,8
COc1cccc(C(=O)NC2CC(N)(C(=O)O)C3C(C(=O)O)C23)c1,train,9
COc1cccc(C(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,val,14
COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)c1,train,1
COc1cccc(C(=O)NCCc2c(C)[nH]c3ccccc23)c1,train,6
COc1cccc(C(=O)NCCn2ccnc2-c2cnccn2)c1,train,6
COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C,train,54
COc1cccc(C(=O)NN2C(=O)c3ccc(Br)cc3C2=O)c1,train,5
COc1cccc(C(=O)NNC2OC(CO)C(O)C2O)c1,train,6
COc1cccc(C(=O)Nc2c3c(nn2C(C)(C)C)CS(=O)(=O)C3)c1OC,train,10
COc1cccc(C(=O)Nc2ccc(OCCN3CCOCC3)c(-c3ccnn3C)c2)c1,train,10
COc1cccc(C(=O)Nc2cccc(OC(=O)C3CC(=O)N(c4cc(C)cc(C)c4)C3)c2)c1,train,14
COc1cccc(C(=O)O)c1,train,6
COc1cccc(C(=O)O)c1N,train,8
COc1cccc(C(=O)O)c1O,train,1
COc1cccc(C(=O)Oc2cccc(-n3c(O)c4c(c3O)C3CCC4C3)c2)c1,train,4
COc1cccc(C(=O)c2c(N)c(C(=O)Nc3cccc(Cl)c3C)c3ccccn23)c1,train,4
COc1cccc(C(=S)NCS(=O)(=O)c2ccc(C)cc2)c1,train,4
COc1cccc(C(C)=NNc2n[nH]c(SCC(=O)c3ccc4c(c3)OCO4)n2)c1,train,8
COc1cccc(C(C)NC(=O)c2ccc(-c3ccncc3)cc2)c1,train,4
COc1cccc(C(C)NCCCc2ccccc2Cl)c1,train,5
COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,train,11
COc1cccc(C(O)CNC(C)C)c1,train,2
COc1cccc(C(Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)C(C)NC(=O)C(F)(F)F)c1,train,12
COc1cccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)c1OC,train,10
COc1cccc(C)c1C(=O)OC1CC(OC2C(O)CC(OC3CCCC4C3C=CC3CCCCC=CC5C=C(C(=O)O)C(C)CC56OC(=O)C(OC(=O)C34C)C6=O)OC2C)OC(C)C1O,train,9
COc1cccc(C2(O)CCCCC2CN(C)C)c1,val,29
COc1cccc(C2(O)CCCCC2CN)c1,train,13
COc1cccc(C2(O)CCCCC2C[N+](C)(C)[O-])c1,train,30
COc1cccc(C2=NC(C)(C)CO2)c1I,train,5
COc1cccc(C2C(C(C)=O)C(=O)C(=O)N2CCc2c[nH]cn2)c1,train,4
COc1cccc(C2CC(=O)c3ccccc3O2)c1OC,train,2
COc1cccc(C2N=C(Nc3ccc(C)cc3C)Nc3nc(C)cc(=O)n32)c1,train,16
COc1cccc(C2NC(C)(C(=O)O)c3c2c(O)n(C)c3O)c1O,test,6
COc1cccc(C2NC(CCSC)(C(=O)O)c3c2c(O)n(C(C)C)c3O)c1O,train,6
COc1cccc(C2NCCc3c2[nH]c2ccccc32)c1OC,train,2
COc1cccc(C2Nc3ccccc3N=C3CC(c4ccc(Cl)cc4)CC(=O)C32)c1OC,train,7
COc1cccc(C2c3[nH]c4ccccc4c3Cc3c(O)n(-c4ccccc4C(=O)NC(CC(C)C)C(=O)O)c(=O)n32)c1,train,56
COc1cccc(C2c3c(coc3O)Nc3c2c(=O)n(C)c(=O)n3C)c1OC,train,9
COc1cccc(C=C2Oc3cc(OCC(=O)NC(C(=O)O)c4ccccc4)ccc3C2=O)c1OC,train,63
COc1cccc(C=C2Oc3cc(OCC(=O)NC(CCSC)C(=O)O)ccc3C2=O)c1OC,train,16
COc1cccc(C=CC(=O)O)c1,train,22
COc1cccc(C=CC(=O)c2ccc(OC)cc2O)c1,val,3
COc1cccc(C=CC(=O)c2ccc3c(c2)OCO3)c1OC,train,4
COc1cccc(C=NN(C(=O)C(F)(F)F)c2ccc(C)cc2C)c1,train,5
COc1cccc(C=NN2CCN(c3ccncc3S(=O)(=O)N3CCCCC3)CC2)c1,test,4
COc1cccc(C=NNC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)c1OC,test,16
COc1cccc(C=NNS(=O)(=O)c2ccccc2)c1OCc1cccc(Cl)c1,train,8
COc1cccc(C=NNc2ccccc2C(=O)O)c1OCc1ccccc1,train,10
COc1cccc(C=Nc2ccccc2C(=O)Nc2nccs2)c1OC,train,5
COc1cccc(C=O)c1OC,train,1
COc1cccc(CC(=O)N2CCC(n3c(C)nc4ccc(F)cc43)CC2)c1,train,1
COc1cccc(CC(=O)N2Cc3ccc(S(=O)(=O)Nc4cnn(C5CCC5)n4)cc3C2)c1,train,10
COc1cccc(CC(=O)NCC(c2ccco2)c2cccs2)c1,train,5
COc1cccc(CC(=O)O)c1,train,2
COc1cccc(CC2NCC(O)C2OC(C)=O)c1,train,3
COc1cccc(CCC(=O)NC2Cc3ccccc3NC2=O)c1OC,val,10
COc1cccc(CCC(=O)O)c1,train,12
COc1cccc(CCCCCCCCO)c1C(=O)O,train,1
COc1cccc(CCCN)c1,train,2
COc1cccc(CCNC(=O)Cc2cc(-c3ccc(F)cc3F)on2)c1,train,6
COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,val,11
COc1cccc(CN(C(=O)c2cc(-c3ccc4c(c3)CCCC4)on2)C2CCS(=O)(=O)C2)c1,train,3
COc1cccc(CN2C(=O)C3CCCC3=Nc3cc(C)c(C)cc32)c1,test,5
COc1cccc(CN2CCC(c3nnc(-c4ccsc4)o3)CC2)c1,train,5
COc1cccc(CN=CC23CCC(O)CC2(O)CCC2C3CCC3(C)C(C4=CC(=O)OC4)CCC23O)c1OC,train,99
COc1cccc(CNC(=O)CSc2nc(=O)c3ccccc3[nH]2)c1,train,5
COc1cccc(CNC(=O)CSc2nc(=O)c3ccccc3[nH]2)c1OC,val,5
COc1cccc(CNC(=O)Cn2c3ccccc3c3ncn(Cc4ccccc4)c(=O)c32)c1OC,train,5
COc1cccc(CNC(=O)c2nc(=O)c3c(COCc4ccc(C(=O)O)cc4)csc3[nH]2)c1,train,10
COc1cccc(CNCc2ccco2)c1OCC(=O)NC(C)(C)C,train,6
COc1cccc(CNc2ccc(S(=O)(=O)Nc3nc4ccccc4s3)cc2)c1O,train,8
COc1cccc(CNc2nc[nH]n2)c1OCc1ccc(Cl)cc1,train,10
COc1cccc(CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)c1,train,5
COc1cccc(N(C(=O)c2ccco2)C2CCN(CCc3ccccc3)CC2)c1,test,1
COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1,train,5
COc1cccc(N(C)C(=S)Oc2cccc(C(C)(C)C)c2)n1,train,5
COc1cccc(N2C(=O)CN(C3CCCCCC3)C3CS(=O)(=O)CC32)c1,train,7
COc1cccc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(O)c(OC)c3)C2=O)c1,train,4
COc1cccc(N2CC(=O)N(NC(=O)CSc3ccccc3)CC2=O)c1,train,9
COc1cccc(N2CC(C)Cn3c2nc2c3c(=O)n(Cc3c(F)cccc3Cl)c(=O)n2C)c1,train,4
COc1cccc(N2CC3CC2CN3C(=O)OC(C)(C)C)c1,train,5
COc1cccc(N2CCN(C(=S)NC3CCCC3)CC2)c1,train,8
COc1cccc(N2CCN(C3=Nc4c(F)cccc4C(CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1,train,9
COc1cccc(N=c2oc3cc(O)ccc3cc2-c2nc3ccccc3[nH]2)c1,train,3
COc1cccc(NC(=O)C(Cc2ccccc2)NC(=O)C2COc3ccccc3O2)c1,train,15
COc1cccc(NC(=O)C(Cc2ccccc2)NC(=O)c2cc3ccccc3o2)c1,train,15
COc1cccc(NC(=O)C2CCCN(c3nc4ccsc4c(=O)n3-c3cccc(OC)c3)C2)c1,train,16
COc1cccc(NC(=O)C=Cc2ccc(Cl)cc2)c1,train,19
COc1cccc(NC(=O)COc2ccc3c4c(c(=O)oc3c2C)CCC4)c1,test,5
COc1cccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)c1,train,5
COc1cccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)c1,train,6
COc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c1,train,7
COc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1,train,7
COc1cccc(NC(=O)N(Cc2nnc3n2CCCCC3)c2ccc(OC)c(OC)c2)c1,train,9
COc1cccc(NC(=O)NC2CC3CCC(C2)N3C2CCOCC2)c1OC,val,17
COc1cccc(NC(=O)NCC#CCN(C)Cc2ccccc2)c1OC,train,16
COc1cccc(NC(=O)NCCn2ccc(C(F)(F)F)n2)c1,train,14
COc1cccc(NC(=O)Nc2cc(-c3cn4ccccc4n3)ccc2C)c1,train,13
COc1cccc(NC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCC3)c1,train,1
COc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1,train,7
COc1cccc(NC(=O)c2ccc3c(c2)OCO3)c1,test,7
COc1cccc(NCC(=O)Nc2ncc(Cc3cccc(Cl)c3)s2)c1,train,10
COc1cccc(NCC(F)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1,train,12
COc1cccc(NCC(O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)c1,train,5
COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(I)cc23)c1,val,9
COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1,test,12
COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1,train,4
COc1cccc(Nc2nc(Nc3cccc(C(F)(F)F)c3)nc(N3CCOCC3)n2)c1,train,9
COc1cccc(Nc2nc(Nc3cccc(C)c3)nc(N3CCCC3)n2)c1,train,5
COc1cccc(Nc2ncc3c(n2)CCN(Cc2cc(Br)cs2)C3)c1,train,5
COc1cccc(Nc2ncnc3[nH]cnc23)c1,val,6
COc1cccc(Nc2ncnn3ccc(CN4CCC(N)C(O)C4)c23)c1,train,4
COc1cccc(O)c1-c1cc(=O)c2c(O)c(OC)c(OC)c(OC)c2o1,train,28
COc1cccc(O)c1C(=O)O,train,5
COc1cccc(O)c1O,train,3
COc1cccc(OC)c1-c1cc(=O)c2c(O)c(OC)ccc2o1,test,1
COc1cccc(OC)c1-c1cc(=O)c2c(OC)c(OC)ccc2o1,train,14
COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)C3CC4CC(C3)CC2C4)nn1-c1ccnc2cc(Cl)ccc12,train,9
COc1cccc(OC)c1-c1ccc(CC(NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1,train,9
COc1cccc(OC)c1C(=O)NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,train,1
COc1cccc(OC)c1C(=O)NC(=S)N1CCCCC1c1cccnc1,train,1
COc1cccc(OC)c1C(=O)NC(=S)Nc1cccc(-c2nn3c(C)nnc3s2)c1,train,9
COc1cccc(OC)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,train,8
COc1cccc(OC)c1C(=O)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1,train,1
COc1cccc(OC)c1C(=O)O,train,27
COc1cccc(OC)c1C(=O)Oc1cccc2ccc(C)nc12,train,5
COc1cccc(OC)c1OC,train,8
COc1cccc(OC)c1OCCOCCN1CC(C)CC(C)C1,train,5
COc1cccc(OC)c1OCc1cc(=O)[nH]c2ccccc12,val,4
COc1cccc(OCC(=O)NCC(O)C2CCCCC2)c1,train,5
COc1cccc(OCC(=O)c2ccc(Br)cc2)c1,train,3
COc1cccc(OCCCN)c1-c1cc(Nc2cnc(C#N)cn2)[nH]n1,train,30
COc1cccc(OS(=O)(=O)O)c1,train,2
COc1cccc(Oc2c(C)nc(N)nc2-c2ccc(OC)cc2O)c1,test,5
COc1cccc(Oc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCO)c1,train,9
COc1cccc(Oc2ccc(C(F)(F)F)cc2NC(=O)c2ccc(O)c(OC)c2)c1,train,9
COc1cccc(Oc2nccnc2N2CCC(C(=O)NCCC3=CCCCC3)CC2)c1,train,5
COc1cccc(S(=O)(=O)N2CCCC(n3cnc4ccccc4c3=O)C2)c1,train,5
COc1cccc(S(=O)(=O)NC2CCC(Oc3ncc(F)cn3)CC2)c1,train,2
COc1cccc2[nH]c3c(C)c4ccncc4c(C)c3c12,train,1
COc1cccc2[nH]c3c(c12)CCn1c-3[n+](C)c2ccc3c(c2c1=O)C=CC(C)(C)O3,train,1
COc1cccc2[nH]cc(C=O)c12,train,4
COc1cccc2[nH]cc(CC(=NOS(=O)(=O)O)SC3OC(CO)C(O)C(O)C3O)c12,train,14
COc1cccc2c(-c3ccc4c(c3O)C(C)N(C)C(C)C4)c(C)cc(OC)c12,train,1
COc1cccc2c(-c3ccc4c(c3O)C(C)NC(C)C4)c(C)cc(OC)c12,train,1
COc1cccc2c(-c3ccc4c(c3O)C(C)NC(C)C4)c(CO)cc(OC)c12,train,1
COc1cccc2c(=O)c3c(O)cc(O)cc3oc12,train,1
COc1cccc2c(=O)c3ccccc3oc12,train,34
COc1cccc2c(=O)c3ccoc3n(C)c12,test,11
COc1cccc2c(C)[nH]c(=NC(=N)N)nc12,train,1
COc1cccc2c(C)nc(Nc3nc(=O)cc(CSc4nnc(C)s4)[nH]3)nc12,train,10
COc1cccc2c(NCc3ccccc3)nc(-n3c(N)nc4ccccc43)nc12,train,8
COc1cccc2c(Nc3ccc(S(N)(=O)=O)cc3)cc(C(=O)N3CCSCC3)nc12,train,11
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(=O)CO)CC1OC1CC(N)C(O)C(C)O1)C3=O,val,93
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(=O)CO)CC1OC1CC(N)C(OC2CCCCO2)C(C)O1)C3=O,train,5
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(=O)CO)CC1OC1CC2C(OC4C(OC)OCCN24)C(C)O1)C3=O,test,5
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(C)=O)CC1OC1CC(N)C(O)C(C)O1)C3=O,train,32
COc1cccc2c(O)c3c(c(O)c12)C(=O)C1=C(CC(O)(C(C)=O)CC1OC1CC(NC(=O)OCc2ccc(OC4OC(CO)C(O)C(O)C4O)c([N+](=O)[O-])c2)C(O)C(C)O1)C3=O,train,5
COc1cccc2c(O)c3c4c(ccc3c(O)c12)C(O)C(C)C(=O)C4=O,train,3
COc1cccc2c(OC)c3c(C)cc(=O)[nH]c3c(OC)c12,train,1
COc1cccc2c(SCC(=O)N3CC(C)OC(C)C3)nccc12,train,4
COc1cccc2c1-c1c3c(c(OC)c4c1C(C2)NCC4)OCO3,train,1
COc1cccc2c1-c1c3c(c(OC)c4ccnc(c14)C2=O)OCO3,test,1
COc1cccc2c1-c1c3c(cc4c1C(C2)N(C)CC4)OCO3,train,1
COc1cccc2c1-c1c3c(cc4c1C(C2)N(C=O)CC4)OCO3,train,1
COc1cccc2c1-c1c3c(cc4c1C(C2)NCC4)OCO3,val,1
COc1cccc2c1-c1c3c(cc4ccnc(c14)C2=O)OCO3,train,1
COc1cccc2c1C(=O)C1=C(CC(C)OC1C)C2=O,test,7
COc1cccc2c1C(=O)CC(c1ccccc1)O2,train,6
COc1cccc2c1C(=O)OC(C)C2,train,1
COc1cccc2c1C(=O)OC2O,train,1
COc1cccc2c1C(=O)c1c(O)cc3c(c1C2=O)C(=O)CC(C)(O)C3,train,4
COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)CC(C)(O)C3,train,10
COc1cccc2c1C(=O)c1ccc3c(c1C2=O)C(=O)CC(C)C3O,val,2
COc1cccc2c1C(=O)c1ncc(-c3c4c5c(cc6c(c5c5cccc(OC)c35)OCO6)C=CN4C)c3cc4c(c-2c13)OCO4,train,1
COc1cccc2c1C(=O)c1nccc3cc4c(c-2c13)OCO4,train,2
COc1cccc2c1C(O)C1(O)C=CC3=C(C(=O)CC(C)C3)C1C2O,train,2
COc1cccc2c1C(O)C13CC(O)CC1(C(=O)NC3=O)C21Oc2cc(C)cc3ccc(O)c1c23,train,1
COc1cccc2c1C(OC)C13OC1(C2=O)C(O)C(C)C(O)(C(=O)C1OC1C)C3O,train,5
COc1cccc2c1CC1NCCc3cc4c(c-2c31)OCO4,test,1
COc1cccc2c1CC1c3c(cc4c(c3-2)OCO4)CCN1C,train,2
COc1cccc2c1CCC(=O)N2CCCN1CCN(c2cccc(Cl)c2)CC1,train,5
COc1cccc2c1CCC(NCCc1cccs1)C2,test,5
COc1cccc2c1CCN2,train,7
COc1cccc2c1N(S(=O)(=O)c1ccc(Cl)cc1)C(C)(C)C=C2C,train,5
COc1cccc2c1NC(O)C1CC(C=CC(=O)N(C)C)=CN1C2=O,val,1
COc1cccc2c1NC13CCC45C=CCN6C7OC4C1(N)C(=O)C7C23C65,train,1
COc1cccc2c1NC13CCC45C=CCN6C7OC4C1(O)C(=O)C7C23C65,test,1
COc1cccc2c1OC(c1ccccc1)C1(C2)C(=O)N(C)C(=O)N(C)C1=O,val,22
COc1cccc2c1OC1(C)CC2NC(=O)N1c1cccc(C(=O)N2CCN(c3ccccn3)CC2)c1,train,5
COc1cccc2c1OC1(CCOC(C)(C)C1)N1N=C(c3ccc(Cl)cc3)CC21,test,23
COc1cccc2c1c(=O)c(C(=O)N(C)c1ccc(C(F)(F)F)cc1)c(O)n2C,test,9
COc1cccc2c1c(OC)c(C(=O)O)n2OC,train,1
COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,train,1
COc1cccc2c1ccn2CCC(=O)Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2,test,44
COc1cccc2c1nc1ccccc1[n+]2C,train,5
COc1cccc2cc(-c3ccc(OCC(=O)N4CCCC4CO)cc3)c(=O)oc12,train,38
COc1cccc2cc(-c3nc(C4CCC(C(=O)O)CC4)n4ncnc(N)c34)[nH]c12,train,9
COc1cccc2cc(C(=O)CC3(O)C(=O)N(C)c4ccc(Br)cc43)c(=O)oc12,train,10
COc1cccc2cc(C(=O)N3CCC(c4ccsc4)CC3)oc12,train,5
COc1cccc2cc(C(=O)NCCc3c(C)[nH]c4ccc(Br)cc34)c(=O)oc12,train,7
COc1cccc2cc(C(=O)NCCn3nc(-n4nc(C)cc4C)ccc3=O)oc12,train,10
COc1cccc2cc3c(c(O)c12)C(C)OC3=O,train,10
COc1cccc2cc3c(c(OC4OC(COC5OC(CO)C(O)C(O)C5O)C(O)C(O)C4O)c12)C(C)OC3=O,train,24
COc1cccc2ccn(CCC(=O)NC(C(=O)O)c3ccccc3)c12,val,56
COc1cccc2ccn(CCC(=O)NC(CC(C)C)C(=O)O)c12,val,10
COc1cccc2ccn(CCC(=O)NC(CCCNC(N)=O)C(=O)O)c12,val,11
COc1cccc2ccn(CCC(=O)NC(Cc3ccccc3)C(=O)O)c12,train,10
COc1cccc2ccn(CCC(=O)NCCc3cn(C)c4ccccc34)c12,train,5
COc1cccc2nc3occc3c(OC)c12,train,2
COc1cccc2oc(-c3ccc(O)cc3)cc(=O)c12,train,6
COc1cccc2oc(-c3ccccc3)c(O)c(=O)c12,train,3
COc1cccc2oc(-c3ccccc3)cc(=O)c12,train,28
COc1cccc2oc3c4c(cc(OC)c3c(=O)c12)OC1OC=CC41,train,1
COc1cccc2oc3cc4c(c(O)c3c(=O)c12)C1CCCC(C)(O4)O1,train,8
COc1cccc2oc3ccc(OC4OC(COC5OCC(O)(CO)C5O)C(O)C(O)C4O)cc3c(=O)c12,train,1
COc1cccc2sc(OC3CN(S(C)(=O)=O)C3)nc12,train,5
COc1ccccc1-c1c(C(F)(F)F)oc2c(CN3CC(C)OC(C)C3)c(O)ccc2c1=O,train,9
COc1ccccc1-c1c(C(F)(F)F)oc2cc(OC(=O)c3ccccc3F)ccc2c1=O,val,3
COc1ccccc1-c1c(C)nn2c(NC(C)C)cc(C)nc12,train,5
COc1ccccc1-c1c(C)oc2cc(OCc3cc(=O)oc4cc(C)c(C)cc34)ccc2c1=O,train,19
COc1ccccc1-c1c2c[nH]n(C(C)C)c2nc2c1oc1cc(=O)ccc12,test,33
COc1ccccc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12,train,1
COc1ccccc1-c1cc(=O)c2c(O)cc(O)cc2o1,train,5
COc1ccccc1-c1cc(=O)c2c(OC)c(OC)ccc2o1,train,18
COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1,train,7
COc1ccccc1-c1cc(=O)c2cc(NC(=O)c3ccccn3)ccc2o1,train,5
COc1ccccc1-c1cc(=O)c2ccc(O)cc2o1,train,6
COc1ccccc1-c1cc(=O)c2ccc3ccccc3c2o1,train,3
COc1ccccc1-c1cc(=O)c2ccccc2o1,train,64
COc1ccccc1-c1cc(C(=O)N2CCCC(N(C)c3ncc(C)cn3)C2)[nH]n1,train,5
COc1ccccc1-c1cc(C(F)(F)F)nc(S(=O)(=O)CCCC(=O)Nc2ccccc2F)n1,train,13
COc1ccccc1-c1cc(Nc2cccc(CS(N)(=O)=O)c2)ncn1,train,9
COc1ccccc1-c1cc2n(n1)Cc1ccc(NC(C)=O)cc1OC2,train,14
COc1ccccc1-c1ccc(=O)n(C2CN(C(=O)C3OCCc4ccccc43)C2)n1,train,5
COc1ccccc1-c1ccc(C#N)c(SCc2ccncc2)n1,test,5
COc1ccccc1-c1ccc(N2CC(N(C)Cc3nnc(C(F)(F)F)o3)C2)nn1,val,7
COc1ccccc1-c1coc2c(CN3CCC(C)CC3)c(O)ccc2c1=O,val,6
COc1ccccc1-c1nc(=Nc2ccccc2)sn1-c1ccccc1OC,train,6
COc1ccccc1-c1nc(C(=O)NCC2CCCO2)cc2c1[nH]c1ccccc12,val,1
COc1ccccc1-c1nc(C2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)no1,train,14
COc1ccccc1-c1nc(CC(=O)NC(CC(C)C)C(=O)O)cs1,val,8
COc1ccccc1-c1nc(CC(=O)NC(CCCNC(N)=O)C(=O)O)cs1,train,10
COc1ccccc1-c1nc(CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cs1,train,4
COc1ccccc1-c1nc(CC(=O)NC(Cc2ccccc2)C(=O)O)cs1,test,10
COc1ccccc1-c1nc(CSc2nc3c(=O)[nH]c(C)nc3n2C)c(C)o1,val,6
COc1ccccc1-c1nc(CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)c(C)o1,train,6
COc1ccccc1-c1nc(Cn2nnc(-c3nc(-c4ccccn4)no3)c2C)c(C)o1,train,4
COc1ccccc1-c1nc(SCC(=O)Nc2ccccc2C)c2c(=O)n(C)c(=O)n(C)c2n1,train,5
COc1ccccc1-c1nc2ccccc2[nH]1,train,16
COc1ccccc1-c1nccc(COc2ccccc2CC(Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1,train,8
COc1ccccc1-c1nnc2n1N=CC=C(C(C)(C)C)S2,train,5
COc1ccccc1-c1noc(-c2cn(-c3cccc(F)c3)c(=O)c3ccccc23)n1,test,4
COc1ccccc1-c1noc(C2CCCN2C(=O)NCC(C)C)n1,train,4
COc1ccccc1-c1noc(CCc2nnc3ccc(N4CCN(Cc5ccccc5)CC4)nn23)n1,train,5
COc1ccccc1-c1oc2ccccc2c(=O)c1O,train,3
COc1ccccc1-c1oc2ccccc2c(=O)c1OC(=O)c1cccs1,train,4
COc1ccccc1-n1c(=O)[nH]c(O)c(C2c3[nH]c4ccccc4c3CCN2C)c1=O,train,52
COc1ccccc1-n1c(C=Cc2ccc(O)c(O)c2)nc2ccccc2c1=O,train,11
COc1ccccc1-n1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)c1ccccc1,train,11
COc1ccccc1-n1nc(C2CC(C)(C)OC(C)(C)C2)cc1-c1ccc(Cl)cc1,train,6
COc1ccccc1-n1nnc(C(=O)NCC2COCCO2)c1-c1ccccn1,train,5
COc1ccccc1C(=O)C(CCC(=O)O)c1ccccc1OC,val,9
COc1ccccc1C(=O)N1CCn2c1cc1ccccc1c2=O,train,5
COc1ccccc1C(=O)N=C(Cc1ccco1)C(=O)NCCc1c(C)[nH]c2ccccc12,train,7
COc1ccccc1C(=O)NC(c1ccccc1)c1c(O)ccc2ccccc12,train,11
COc1ccccc1C(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,9
COc1ccccc1C(=O)NCCc1c(C)[nH]c2c(C)ccc(F)c12,test,6
COc1ccccc1C(=O)NCCc1c(C)[nH]c2ccc(OCc3ccccc3)cc12,train,7
COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C,train,6
COc1ccccc1C(=O)Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C,train,4
COc1ccccc1C(=O)Nc1cc2c(cc1N1CCNCC1C)n(C)c(=O)n2C,train,4
COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccc(C)c2)c1,train,14
COc1ccccc1C(=O)Nc1nnc(Cc2cccs2)o1,train,8
COc1ccccc1C(=O)Nn1c(O)c2c(c1O)C1C=CC2O1,val,5
COc1ccccc1C(=O)O,train,6
COc1ccccc1C(C#N)N1N=C(C)CC1c1ccccc1,train,5
COc1ccccc1C(C)NCC(=O)Nc1cc(C(F)(F)F)ccc1Cl,test,3
COc1ccccc1C(CNS(=O)(=O)c1ccc2c(c1)OCO2)N1CCCCC1,train,7
COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1,train,8
COc1ccccc1C(O)(C(=O)NNc1cccc(Br)n1)c1ccccc1OC,val,9
COc1ccccc1C(O)Cn1cc(C(=O)NCC2CC2)nn1,train,5
COc1ccccc1C1(C(=O)NCc2cc(-c3ccoc3)cs2)CC1,train,5
COc1ccccc1C1(CNC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CCOCC1,train,15
COc1ccccc1C1C(C(=O)NC(C)C)SCC(=O)N1C1CCCCC1,train,5
COc1ccccc1C1C2=C(CC(C)(C)CC2=O)OC2(O)CC(C)(C)CC(=O)C12,train,7
COc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N(C)CCO)cc23)CC1,train,4
COc1ccccc1C1NCCC2(O)CCCCC12,train,2
COc1ccccc1C1OC(=O)CC1C(=O)OCC1CCCN2CCCCC12,val,55
COc1ccccc1C=C1Oc2c(ccc3c2C(c2ccc(O)cc2)CC(=O)O3)C1=O,train,17
COc1ccccc1C=C1Oc2c(ccc3c2C(c2cccc(O)c2)CC(=O)O3)C1=O,train,23
COc1ccccc1C=C1Oc2c(ccc3c2C(c2cccnc2)CC(=O)O3)C1=O,train,14
COc1ccccc1C=CC(=O)O,train,19
COc1ccccc1C=CC(=O)c1ccc(O)cc1O,train,7
COc1ccccc1C=CC(=O)c1ccc2c(c1)OCO2,train,5
COc1ccccc1C=CC=O,train,12
COc1ccccc1C=NNC(=O)c1[nH]ncc1Br,train,10
COc1ccccc1CC(=O)NCc1cn(-c2ccsc2)nn1,train,5
COc1ccccc1CC(=O)c1cn(CCC2CCCCC2)c2ccccc12,train,1
COc1ccccc1CC(C(=O)O)N(C)C(=O)c1ccccc1,test,11
COc1ccccc1CC(Cc1nc2ccccc2[nH]1)c1nc2ccccc2[nH]1,train,10
COc1ccccc1CCNC(=O)Cc1c(C)c2cc3c(C)coc3c(C)c2oc1=O,train,3
COc1ccccc1CCNC(=O)c1cn(C)c2c(=O)n(-c3ccc(Cl)cc3)c(=O)[nH]c12,val,10
COc1ccccc1CNC(=O)c1cc(C2CC2)nc2c1cnn2C(C)C,train,1
COc1ccccc1CNC(=O)c1cc(OC)c(OC)c(OC)c1,train,3
COc1ccccc1CNC(=O)c1nnc(-c2ccc(S(=O)(=O)N(C)C)cc2)o1,train,10
COc1ccccc1CNc1nc2ccccc2nc1NS(=O)(=O)c1cccs1,train,9
COc1ccccc1CNc1nccc(-n2nc(C)cc2C)n1,train,5
COc1ccccc1Cn1c(O)c(CCC(=O)NCCc2c[nH]c3ccc(F)cc23)[nH]c1=O,train,10
COc1ccccc1N,train,2
COc1ccccc1N(CC(O)CN(c1ccccc1)S(C)(=O)=O)S(=O)(=O)c1ccccc1,train,5
COc1ccccc1N1C(=O)CSC1c1cccc(C(=O)NCCCCc2ccccc2)c1,train,9
COc1ccccc1N1C(=O)c2ccc(C(=O)Nc3ccc(C=CC(=O)c4ccccc4)cc3)cc2C1=O,train,4
COc1ccccc1N1CCN(C(=O)CSc2nc(=O)c3ccccc3[nH]2)CC1,train,4
COc1ccccc1N1CCN(C(=O)Cc2ccccc2)CC1,train,5
COc1ccccc1N1CCN(C(=O)Cn2c3c(c4ccccc42)CCn2c-3nc3ccccc3c2=O)CC1,val,43
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,val,12
COc1ccccc1N1CCN(CCCCN2C(=O)c3ccccc3C2=O)CC1,train,5
COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1,val,28
COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1,train,7
COc1ccccc1N1CCN(CCN(C(=O)c2ccc(I)cc2)c2ccccn2)CC1,train,4
COc1ccccc1N1CCN(N=Cc2cccc(Oc3ccccc3)c2)CC1,train,5
COc1ccccc1N1CCN(c2nc(Nc3ccccc3)c3cnn(C)c3n2)CC1,val,5
COc1ccccc1N1CCN(c2nc3c(c(Nc4ccccc4)n2)C(=O)CCC3)CC1,train,5
COc1ccccc1NC(=O)C1C(C)Nc2ncnn2C1c1cccs1,train,5
COc1ccccc1NC(=O)CC(C)=O,train,6
COc1ccccc1NC(=O)CSc1nc(=O)c2c(C)cc(C)nc2[nH]1,train,5
COc1ccccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1-c1ccc(C)cc1,train,5
COc1ccccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1C,train,5
COc1ccccc1NC(=O)CSc1nnc2c(n1)C1(C)CCC2C1(C)C,train,4
COc1ccccc1NC(=O)Cn1nc(C(C)C)c2cnn(C(C)(C)C)c2c1=O,train,5
COc1ccccc1NC(=O)NCCc1c[nH]c2ccccc12,train,8
COc1ccccc1NC(=O)c1cc2ccccc2cc1O,train,12
COc1ccccc1NC(=O)c1ccc(C(=O)Nc2ccccc2OC)cc1,train,4
COc1ccccc1NC(=O)c1ccc2c(c1)OCO2,train,3
COc1ccccc1NC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1,train,3
COc1ccccc1NC(C)=O,train,19
COc1ccccc1NC1C=CC(=O)C1Nc1ccccc1OC,train,5
COc1ccccc1NS(=O)(=O)CCOc1ccc(F)cc1,train,2
COc1ccccc1Nc1nc(-c2sc(NC(C)=O)nc2C)cs1,train,5
COc1ccccc1Nc1nc2nonc2nc1NN=Cc1ccc(Br)cc1,test,5
COc1ccccc1OC(=O)Oc1ccccc1OC,train,3
COc1ccccc1OCC(=O)N(C)C(c1ccc(C)cc1)c1c[nH]c2ccccc12,train,1
COc1ccccc1OCC(=O)N(C)C(c1cccs1)c1c[nH]c2ccccc12,train,6
COc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,10
COc1ccccc1OCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1ccco1,train,8
COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,train,27
COc1ccccc1OCC(O)CO,train,21
COc1ccccc1OCC(O)COC(N)=O,train,31
COc1ccccc1OCCCCn1c(C2CC2)nc2ccccc21,val,1
COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,train,32
COc1ccccc1OCCNS(=O)(=O)c1cc2n(c1)CCCNC2=O,test,14
COc1ccccc1OS(=O)(=O)O,train,2
COc1ccccc1Oc1c(Cl)nc(-c2ncccn2)nc1Cl,train,5
COc1ccccc1Oc1c(NS(=O)(=O)C=Cc2ccccc2)nc(-c2ncccn2)nc1OC,train,18
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,train,53
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccncc2)nc1OC,test,8
COc1ccccc1Oc1ccc(N2CC(C(=O)O)CC2=O)cc1,train,11
COc1ccccc1Oc1cccc(CN2CCC3(CC2)C(=O)NCN3CCc2ccccc2)c1,train,5
COc1ccccc1S(=O)(=O)NCC#CCN1CCc2ccccc2C1,train,5
COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)CN(C)C(=O)N2,test,4
COc1ccccc1[N+](=O)[O-],train,1
COc1cccn2c(C(=O)N3CCCCC3)c(C(F)(F)F)nc12,test,2
COc1ccn(C)c(=O)c1C#N,train,19
COc1ccn2ncc(-c3nc4[nH]nc(NC(=O)c5ccc(F)cc5)c4cc3F)c2c1,train,1
COc1ccnc(CS(=O)c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,train,29
COc1ccnc(CSc2nc3cc(OC(F)F)ccc3[nH]2)c1OC,train,30
COc1ccnc(N2CC3CN(Cc4nc(C)no4)CC3C2)n1,test,6
COc1ccnc(N2CCC3(CCCN(Cc4c[nH]c5ccccc45)C3=O)CC2)n1,val,14
COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)c12,train,7
COc1ccncc1C(=O)NC(=O)Nc1ccc(-c2ccccc2)c(C(F)(F)F)c1,train,10
COc1cn(-c2ccc(-n3cccn3)cc2F)nc(-c2ccnn2-c2ccccc2)c1=O,train,4
COc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O,test,10
COc1cn(CC(=O)N2CC=C(c3c[nH]c4ccccc34)CC2)c(C)cc1=O,train,10
COc1cn(CC(=O)NCC2CC3C=CC2C3)c(C)cc1=O,train,8
COc1cn(CC(=O)Nc2cccc(F)c2)c(CN2CCN(C(C)=O)CC2)cc1=O,test,18
COc1cn2c(cc1=O)C(=O)N(CCNC(=O)C(C)C)CC2,train,12
COc1cnc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCC5Cc6ccccc6N5C(C)=O)ccc43)cc2)nc1,train,8
COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,train,10
COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O,train,10
COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,train,15
COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12,train,15
COc1cnc(OC2CCN(C(=O)C3CC4C=CC3C4)CC2)nc1,test,5
COc1cnc2c(c1)CCCN2C(=O)C1CC1c1ccnn1C,train,4
COc1cncc(-c2cncc(N3CCN(c4ccncc4)CC3)n2)c1,train,1
COc1cncc(C#Cc2ccccn2)c1,train,3
COc1cncc(OC2CCCN(C(=O)c3cc4n(n3)CCCO4)C2)n1,train,5
COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)ncc1OC,train,6
COc1coc(C(=O)Nc2nnc(C3CCC3)s2)cc1=O,val,5
COc1coc(CO)cc1=O,train,39
COc1nc(-c2cc(C)c(NC(C)c3ccc(F)cc3)nn2)ccc1-n1cnc(C)c1,train,4
COc1nc(-c2ccc3c(c2)OCO3)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1,val,13
COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CN(C)C)cc1,val,3
COc1nc(-c2ccnc(NC(=O)C3CC3)c2)sc1C(N)=O,train,5
COc1nc(C)cnc1NS(=O)(=O)c1cccnc1-c1ccc(-c2nnco2)cc1,train,10
COc1nc(C)nc(Cl)c1NC1=NCCN1,train,8
COc1nc(C)nc(N)n1,train,10
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1,train,51
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,train,1
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1,train,1
COc1nc(CNC(=O)Cn2cnc(C)c(C)c2=O)nc(N(C)C)n1,train,5
COc1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1,train,1
COc1nc(N)nc2[nH]cnc12,train,9
COc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O,train,13
COc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(C(F)(F)F)n1,val,25
COc1nc(NC(C)C)nc(NC(C)C)n1,test,35
COc1nc(NCCc2ccc(Cl)cc2Cl)cc(-c2cccc(C(C)(C)C(=O)O)c2)n1,train,14
COc1nc(Nc2cc(S(C)(=O)=O)ccc2NC(c2cccc3c2OC(F)(F)O3)c2ncccc2Cl)nc(N2CCNCC2)n1,test,14
COc1nc(Nc2ccc(I)cc2)nc(OC)n1,train,5
COc1nc(OC)nc(N2CC(N3CC4CCCC4C3)C2)n1,train,6
COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCN,train,4
COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCNC(C)=O,train,6
COc1nc2c(c(-c3ccco3)c1C#N)CCc1ccccc1-2,train,5
COc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12,train,2
COc1ncc(-c2ccc3c(Nc4cc(Oc5cc(F)cc(F)c5)cc(C(=O)O)c4)c(S(=O)(=O)NC4CC4)cnc3c2)c(OC)n1,train,14
COc1ncc(-c2ccc3ncc(Cl)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,train,9
COc1ncc(-c2ccc3nccc(-c4ccnnc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,train,10
COc1ncc(-c2ccc3nccc(C#CCN4CCN(S(C)(=O)=O)CC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,val,11
COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(C(C)(C)O)CC4)cc(F)cc23)cc1NS(C)(=O)=O,train,9
COc1ncc(-c2nc3c(n2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(Cl)cn(C)c2=O)C3=O)c(OC)n1,train,4
COc1ncc(C(=O)NCc2ccccc2C(F)(F)F)cn1,train,5
COc1ncc(CO)c(N)n1,test,1
COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(C#Cc2cnc(N)nc2)c1F,train,9
COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12,train,20
COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1,train,5
COc1ncc(NC(=O)c2ccc(F)cc2Cl)c(N(C)C)n1,test,5
COc1ncc(NS(=O)(=O)Cc2cccc(Cl)c2)c(OC)n1,test,10
COc1ncc(Nc2ncc(C(C)N3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cc1F,train,13
COc1ncc2cc(C(=O)Nc3cc(C(=O)NCc4cccc(Cl)c4)ccc3Cl)c(=O)[nH]c2n1,train,16
COc1ncc2cc3ccccc3nc2c1C#N,train,3
COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCC(O)CC2)n1,train,5
COc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCNCC2)n1,train,5
COc1nccc(N)n1,train,5
COc1nccc(N2CCC(CC(=O)NCCCN3CCC(C)CC3)CC2)n1,train,5
COc1ncccc1-c1cnn2ccc(N3CCN(C(=O)OC(C)C)CC3)nc12,train,3
COc1ncccc1C(=O)NCc1ccnc(-c2ccco2)c1,train,5
COc1ncccc1CNC(=O)CC1CCN(C(C)=O)CC1,train,4
COc1nccnc1N(C)CC1CCN(Cc2ncon2)CC1,train,3
COc1nccnc1N1CCC(N(C)C(=O)Cc2cccnc2)C1,train,5
COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,train,5
COc1nccnc1NS(=O)(=O)c1ccc(NC(=O)C=Cc2ccc([N+](=O)[O-])s2)cc1,train,15
COc1nccnc1NS(=O)(=O)c1cccc(Cl)c1Cl,train,10
COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C,train,5
COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,train,40
COc1ncnc2[nH]cnc12,train,6
COc1ncnc2c(Br)cn(COCc3ccccc3)c12,train,5
COc1nn(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C,train,8
COc1nn(C)cc1C(=O)N(CCN1CCOCC1)c1nc2c(C)cc(Cl)cc2s1,train,2
COc1nn(C)cc1C(=O)N1CCC(c2ccc3cc(-c4cncnc4)cnc3n2)CC1,test,5
COc1nn(C)cc1C(=O)NCC(=O)NCc1cccnc1,train,12
COc1nn(C)cc1Nc1nccc(-c2c[nH]c3c(NC(=O)C(C)N4CCN(C)CC4)cccc23)n1,train,12
COc1nn(CSP(=S)(OC)OC)c(=O)s1,train,9
COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)C5C)cc4)CC3)nn12,val,4
COc1oc(C2CC(=CC(C)=Cc3ccc([N+](=O)[O-])cc3)CO2)c(C)c(=O)c1C,train,28
COn1cc(C=O)c2ccccc21,test,6
COn1cc(CC(=NOS(=O)(=O)O)SC2OC(CO)C(O)C(O)C2O)c2ccccc21,test,4
CP(=O)(O)CCC(N)C(=O)O,val,9
CP(=O)(c1ccccc1)c1ccccc1,train,8
CS(=N)(=O)CCC(N)C(=O)O,test,41
CS(=O)(=O)CC(=O)N1CC2(C1)OCc1cc(C3=NOC(c4cc(Cl)c(F)c(Cl)c4)(C(F)(F)F)C3)ccc12,train,8
CS(=O)(=O)CCC(N)C(=O)O,train,16
CS(=O)(=O)CCC(N)c1nc(-c2ccco2)no1,train,2
CS(=O)(=O)CCCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,train,2
CS(=O)(=O)CCCCCCN=C=S,train,1
CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2cc(Cl)ccc21,train,11
CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,train,44
CS(=O)(=O)CCNCc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1,train,1
CS(=O)(=O)Cc1nc2ccccc2oc1=O,val,3
CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(Cl)c(C(F)(F)F)c1,train,5
CS(=O)(=O)N(CC(=O)NCCSCc1cccc(Cl)c1)c1ccc(F)cc1,train,18
CS(=O)(=O)N(CC(=O)Nc1ccccc1C(=O)N1CCOCC1)c1cccc2ccccc12,train,9
CS(=O)(=O)N1C2CCC1CC(NC(=O)Cn1ccc3ccccc31)C2,train,15
CS(=O)(=O)N1CCC(C(=O)NCC(c2ccco2)c2ccco2)CC1,test,14
CS(=O)(=O)N1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1,train,1
CS(=O)(=O)N1CCC(CNc2nc3ccccc3o2)CC1,train,14
CS(=O)(=O)N1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc32)CC1,train,1
CS(=O)(=O)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1,train,14
CS(=O)(=O)N1CCCC(C(=O)Nc2cc(Cl)cc(Cl)c2)C1,train,13
CS(=O)(=O)N1CCCC(c2nnc3sc(CSc4ccc(Cl)cc4)nn23)C1,train,10
CS(=O)(=O)N1CCCN(C(=O)c2ccccc2F)CC1,train,5
CS(=O)(=O)N1CCCc2cc(C(=O)Nc3ccc(Cc4ccncc4)cc3)ccc21,train,17
CS(=O)(=O)N1CCN(C(=O)C(Cc2ccccc2)NC(=O)c2cccnc2)CC1,test,15
CS(=O)(=O)N1CCN(C(=O)C=NC(=O)CCc2ccc(Cl)c(Cl)c2)CC1,test,7
CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1,train,7
CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1,train,4
CS(=O)(=O)N1CCN(c2nc(-c3ccc(Cl)cc3Cl)cs2)CC1,val,5
CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21,train,12
CS(=O)(=O)NC(=O)CSc1ccncc1-c1cccnc1,train,10
CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],train,6
CS(=O)(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,5
CS(=O)(=O)NCCn1nc(-c2cnccn2)cc1C1CC1,train,7
CS(=O)(=O)Nc1cc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cnc1Cl,train,10
CS(=O)(=O)Nc1cc2occ(NC=O)c(=O)c2cc1Oc1ccccc1,val,5
CS(=O)(=O)Nc1ccc(-c2coc3cc(OCc4cccc(C(=O)O)c4)ccc3c2=O)cc1,train,8
CS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(Cl)cc2Cl)cc1,train,5
CS(=O)(=O)Nc1ccc(CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,val,10
CS(=O)(=O)Nc1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1,train,4
CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1OC1CCCCC1,train,5
CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,test,31
CS(=O)(=O)Nc1ccc2oc3c(OC(F)F)ccc(C(=O)Nc4c(Cl)cncc4Cl)c3c2c1,train,9
CS(=O)(=O)Nc1sccc1Oc1ccc(F)cc1F,train,5
CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O,test,6
CS(=O)(=O)OCCCCOS(C)(=O)=O,train,14
CS(=O)(=O)Oc1ccc2c(NC(N)=O)c(C(=O)c3ccc(Cl)cc3Cl)oc2c1,val,10
CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1,train,15
CS(=O)(=O)c1cc(C2(NC(=O)c3cncc4c3cnn4-c3ccc(F)cc3)CC2)ccn1,train,10
CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1,train,8
CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(CC(=O)O)CC3,train,12
CS(=O)(=O)c1ccc(-c2cc(Br)sc2-c2ccc(F)cc2)cc1,train,1
CS(=O)(=O)c1ccc(-c2cnc(N)c(C(=O)Nc3ccccc3)n2)cc1,train,4
CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1,train,5
CS(=O)(=O)c1ccc(-c2nnc(C=Cc3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1,train,6
CS(=O)(=O)c1ccc(C(=O)C2=C(Sc3ccccc3)C3CCC(C3)C2=O)c(Cl)c1,train,5
CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1,train,63
CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F,test,15
CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1,train,48
CS(=O)(=O)c1ccc(C(=O)N(CC2CCCO2)c2nc3ccccc3s2)cc1[N+](=O)[O-],train,1
CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1,train,6
CS(=O)(=O)c1ccc(C(CC2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl,train,10
CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnccn2)cc1Cl,train,11
CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2nccs2)cc1,train,9
CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1,train,63
CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,train,33
CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,train,4
CS(=O)(=O)c1ccc(CCC(=O)N(Cc2ccsc2)Cc2ccco2)cc1,train,4
CS(=O)(=O)c1ccc(NC(=O)c2cc(C#N)c(Sc3c(Cl)cncc3Cl)s2)cc1,train,9
CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C(F)(F)C2,train,9
CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C(F)C2,train,3
CS(=O)(=O)c1ccc2c(c1)sc1nc(-c3ccc(Cl)cc3)cn12,train,3
CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCN(CCO)CC3)sc2c1,train,5
CS(=O)(=O)c1ccc2nc(NC(=O)CN3CCc4ccccc4C3)sc2c1,train,5
CS(=O)(=O)c1ccc2nc(NC(=O)c3cccc(Cn4cc(Cl)cn4)c3)sc2c1,train,12
CS(=O)(=O)c1cccc(-c2cnc3[nH]cc(-c4ccc(CCC(=O)O)cc4)c3c2)c1,train,1
CS(=O)(=O)c1cccc(C(=O)N(Cc2ccccc2)c2nc3c(F)cc(F)cc3s2)c1,train,2
CS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1,train,10
CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc4c(c3)CCC(=O)N4)ncc2C(F)(F)F)c1,train,12
CS(=O)(=O)c1cccc(NC(=O)N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C3CCCCC3)cc2)c1,train,9
CS(=O)(=O)c1ccccc1C(=O)N(Cc1ccccc1)c1ccccc1,train,3
CS(=O)(=O)c1nc(-c2cc3c(c(S(C)(=O)=O)n2)CCCCC3)cc2c1CCCCC2,train,6
CS(=O)(=O)c1nc2cc(Cl)c(I)cc2[nH]1,train,5
CS(=O)(=O)c1ncc(Cl)c(C(=O)O)n1,val,5
CS(=O)(=O)n1cc2c(n1)CN(C1COC(c3cc(F)ccc3F)C(N)C1)C2,train,5
CS(=O)(=O)n1nc(-c2ccc(Cl)cc2)nc1SCc1ccccc1,train,4
CS(=O)(CCCC(SC1OC(C(C(C1O)O)O)CO)=NOS(=O)(O)=O)=O,train,1
CS(=O)C=CCC(C(=O)NOS(=O)(=O)O)C1(S)OC(CO)C(O)C(O)C1O,train,10
CS(=O)C=CCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,train,1
CS(=O)C=CCCN=C=S,test,31
CS(=O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,train,2
CS(=O)CCC(N)C(=O)O,train,30
CS(=O)CCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,train,7
CS(=O)CCCCC#N,test,1
CS(=O)CCCCC(=NO)SC1OC(CO)C(O)C(O)C1O,train,1
CS(=O)CCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,train,21
CS(=O)CCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,train,6
CS(=O)CCCCCCC#N,train,1
CS(=O)CCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,train,2
CS(=O)CCCCCCCC#N,test,1
CS(=O)CCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,train,12
CS(=O)CCCCCCCC(N)C(=O)O,train,1
CS(=O)CCCCCCCCC#N,train,4
CS(=O)CCCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,train,11
CS(=O)CCCCCCCCC(=O)O,train,1
CS(=O)CCCCCCCCC(N)C(=O)O,train,1
CS(=O)CCCCCCCCCN=C=S,train,1
CS(=O)CCCCCCCCN,train,1
CS(=O)CCCCCCCCN=C=S,test,3
CS(=O)CCCCCCCN,train,2
CS(=O)CCCCCCCN=C=S,val,12
CS(=O)CCCCCCN=C=S,train,6
CS(=O)CCCCN=C=S,train,28
CS(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,test,14
CS(C)=O,train,5
CSC(=O)OCC1=CC2OC(=O)C3=COC(OC4OC(CO)C(O)C(O)C4O)C1C32,train,17
CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C,train,7
CSC(=O)c1cccc2nnsc12,train,8
CSC(=S)NCc1c[nH]c2ccccc12,train,2
CSC(C)=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC,train,17
CSC1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1,train,15
CSC1(CO)C(=O)N(C)C(Cc2ccccc2)(SC)C(=O)N1C,train,1
CSC1(CO)C(=O)N2C3C(=CC=CC3O)CC2(SC)C(=O)N1C,train,14
CSC1(CO)C(=O)N2C3N(C)c4ccccc4C3(C34c5ccccc5NC3N3C(=O)C(SC)(C(C)C)N(C)C(=O)C3(SC)C4O)C(O)C2(SC)C(=O)N1C,val,1
CSC1=C(C)C(=O)C(SC)=C(SC)C1=O,train,1
CSC1=C(SC)C(=O)C(SC)=C(SC)C1=O,train,1
CSC1=CC(=O)C(SC)=C(SC)C1=O,val,1
CSC1=CC2=C(C(=O)c3ccc(C4CC(OC5CCC(OC6CC(O)C(O)C(C)O6)C(C)O5)C(O)C(C)O4)c(O)c3C2=O)C2(OC3CCC(O)C(C)O3)C(=O)CC(C)(O)CC12O,train,4
CSC1=NC(C)(c2ccccc2)C(=O)N1Nc1ccccc1,train,22
CSC1=NCC2(S1)C(=O)Nc1ccccc12,train,1
CSC1C(=O)N(C)C(=Cc2ccc(OCC=C(C)C)cc2)C(=O)N1C,train,5
CSC1NC(=O)C(Cc2ccc(O)cc2)(SC)NC1=O,train,5
CSC=CC(=O)OC1CC=C2CC(=O)C(=C(C)C)CC2(C)C1C,train,5
CSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O,train,10
CSCC(NC(=O)CCC(N)C(=O)O)C(=O)O,train,4
CSCC(NC(=O)CCC(NCC1(O)OCC(O)C(O)C1O)C(=O)O)C(=O)O,train,4
CSCC(NC(=O)Cc1c(C)c2cc3c(C)c(C)oc3cc2oc1=O)C(=O)NC(Cc1ccccc1)C(=O)O,train,1
CSCC(NC(=O)c1ccccc1-n1c(O)c2n(c1=O)C(c1ccc(C)cc1)c1[nH]c3ccccc3c1C2)C(=O)O,train,62
CSCC1CN(Cc2c[nH]c3c(N)ncnc23)CC1O,train,15
CSCC1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)O1,train,5
CSCC1OC(n2cnc3c(=O)[nH]cnc32)C(O)C1O,train,12
CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,train,66
CSCC1OC(n2cnc3c(N)ncnc32)C(O)C1OC(C)=O,train,1
CSCC1OC(n2cnc3c(N)ncnc32)C(OC(C)=O)C1O,train,1
CSCCC(=O)C(=O)O,train,3
CSCCC(=O)O,train,1
CSCCC(C(=O)N1CCCCC1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O,test,5
CSCCC(C(=O)Nc1nnc(C2CCCO2)s1)n1cccc1,val,10
CSCCC(CO)NC(=O)c1c[nH]c2c(C(C)C)cccc2c1=O,train,9
CSCCC(CO)NC(=O)c1cc(-c2ccccn2)[nH]n1,train,14
CSCCC(CO)NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3,test,4
CSCCC(N)C(=O)NC(C(=O)O)C(C)C,train,2
CSCCC(N)C(=O)NC(CC(=O)O)C(=O)O,train,1
CSCCC(N)C(=O)NC(CC(C)C)C(=O)O,train,2
CSCCC(N)C(=O)NC(Cc1ccccc1)C(=O)O,train,1
CSCCC(N)C(=O)NC1(C(=O)O)CS(=O)(=O)C2C(C(=O)O)C21,test,5
CSCCC(N)C(=O)O,train,95
CSCCC(N)CC(=O)O,train,4
CSCCC(N=C(C)C1C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3C2(C)C1=O)c1nc(C(C)C)no1,test,47
CSCCC(NC(=O)C(C)O)C(=O)O,train,1
CSCCC(NC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1)C(=O)O,train,10
CSCCC(NC(=O)C(C)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,val,10
CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,val,10
CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)C(N)Cc1ccc(O)cc1)C(=O)O,test,15
CSCCC(NC(=O)C(N)C(C)C)C(=O)O,train,1
CSCCC(NC(=O)C(N)C(C)O)C(=O)O,train,1
CSCCC(NC(=O)C(N)CC(C)C)C(=O)O,train,1
CSCCC(NC(=O)C(N)CCC(=O)O)C(=O)O,train,1
CSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O,train,2
CSCCC(NC(=O)C(N)Cc1ccccc1)C(=O)O,train,1
CSCCC(NC(=O)C1CCC(=O)N1)C(=O)O,test,1
CSCCC(NC(=O)C1COc2ccccc2O1)C(=O)Nc1nc2ccccc2[nH]1,train,10
CSCCC(NC(=O)C1Cc2c([nH]c3ccccc23)C2c3ccccc3C(=O)N12)C(=O)NCC1CCCO1,train,1
CSCCC(NC(=O)CCC(C)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CCC12C)C(=O)O,train,16
CSCCC(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O,train,10
CSCCC(NC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C)C(=O)O,train,19
CSCCC(NC(=O)CCC(C)C1CCC2C3CC(O)C4CC(O)CCC4(C)C3CCC12C)C(=O)O,train,7
CSCCC(NC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C)C(=O)O,train,10
CSCCC(NC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C)C(=O)O,test,2
CSCCC(NC(=O)CCC(N)C(=O)O)C(=O)O,train,4
CSCCC(NC(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,val,11
CSCCC(NC(=O)CCNC(=O)c1ccc(C)cc1)C(=O)O,train,11
CSCCC(NC(=O)CCNC(=O)c1ccc(Cl)cc1)C(=O)O,train,10
CSCCC(NC(=O)CCNC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O,train,10
CSCCC(NC(=O)CCn1cc(C(C)=O)c2ccccc21)C(=O)O,train,10
CSCCC(NC(=O)CCn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,11
CSCCC(NC(=O)CN)C(=O)O,train,1
CSCCC(NC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)C(=O)O,train,7
CSCCC(NC(=O)COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1)C(=O)O,val,11
CSCCC(NC(=O)Cc1c(C)[nH]c2ccccc12)C(=O)O,test,8
CSCCC(NC(=O)Cc1c(C)c2cc3c(-c4ccc(C)cc4)coc3cc2oc1=O)C(=O)O,train,10
CSCCC(NC(=O)Cc1c(C)c2cc3c(-c4ccccc4)c(C)oc3cc2oc1=O)C(=O)O,val,10
CSCCC(NC(=O)Cc1c[nH]c2ccccc12)c1nnc2ccccn12,train,10
CSCCC(NC(=O)Cc1ccc2c(c1)CCC(C)(C)O2)C(=O)O,train,10
CSCCC(NC(=O)Cc1csc(-c2ccc(C(C)C)cc2)n1)C(=O)O,train,10
CSCCC(NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,train,10
CSCCC(NC(=O)Cn1cc(C(C)=O)c2ccccc21)C(=O)O,train,10
CSCCC(NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,train,11
CSCCC(NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,train,10
CSCCC(NC(=O)Cn1nc2c(cc1=O)CCCC2)C(=O)O,train,10
CSCCC(NC(=O)N1CC(C)CC(C)C1)C(=O)O,train,9
CSCCC(NC(=O)N1CC2CC(C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(NC(C)=O)cc1,train,1
CSCCC(NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1)C(=O)O,train,10
CSCCC(NC(=O)N1CCn2c1nc1ccccc12)C(=O)NC(Cc1ccccc1)C(=O)O,train,1
CSCCC(NC(=O)N1c2ccccc2NC(=O)C1C(C)C)C(=O)O,test,10
CSCCC(NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)NC(C(=O)NC=C1CC(O)C(n2ccc(=O)[nH]c2=O)O1)C(C)N(C)C(=O)C(N)Cc1cccc(O)c1,val,1
CSCCC(NC(=O)NC(Cc1cccc(O)c1)C(=O)O)C(=O)NC(C(=O)NC=C1CC(O)C(N2CCC(=O)NC2=O)O1)C(C)N(C)C(=O)C(N)Cc1cccc(O)c1,train,1
CSCCC(NC(=O)NC1CCCCC1)c1nnc2ccccn12,train,14
CSCCC(NC(=O)NCCc1c[nH]c2ccccc12)C(=O)O,train,9
CSCCC(NC(=O)OC(C)(C)C)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O,train,14
CSCCC(NC(=O)OCc1ccccc1)C(=O)NC(C)C(=O)O,val,6
CSCCC(NC(=O)c1c[nH]c2ccccc12)c1nnc2ccccn12,val,10
CSCCC(NC(=O)c1cc(-c2ccccc2)oc1C)C(=O)O,train,5
CSCCC(NC(=O)c1cc(-c2ccccn2)nc2ccccc12)C(=O)O,train,10
CSCCC(NC(=O)c1cc2ccccc2[nH]1)C(=O)O,train,9
CSCCC(NC(=O)c1cc2ccccc2o1)C(=O)N1CCN(Cc2ccccc2)CC1,train,5
CSCCC(NC(=O)c1ccc(C)cc1)C(=O)O,train,10
CSCCC(NC(=O)c1ccc(Nc2nc(C)cc(C)n2)cc1)c1nnc2ccccn12,train,12
CSCCC(NC(=O)c1ccc2c(ccn2C)c1)C(=O)O,train,9
CSCCC(NC(=O)c1ccc2ccn(C)c2c1)C(=O)O,train,9
CSCCC(NC(=O)c1ccc2ccn(Cc3ccccc3)c2c1)C(=O)O,train,9
CSCCC(NC(=O)c1ccccc1)C(=O)NCc1ccco1,train,14
CSCCC(NC(=O)c1nc(-c2ccccc2)n(-c2ccc(C)cc2)n1)C(=O)O,train,8
CSCCC(NC(C)=O)C(=O)N1CCCC(Oc2ccc(C)nn2)C1,train,4
CSCCC(NC(C)=O)C(=O)O,train,66
CSCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccccc1)C(=O)O,train,5
CSCCC(NC=O)C(=O)O,val,50
CSCCC(NS(=O)(=O)c1ccc(C(C)(C)C)cc1)C(=O)O,train,5
CSCCC(NS(=O)(=O)c1ccc(C(C)C)cc1)C(=O)O,train,5
CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)N1CCC(C(=O)NC(C)C(=O)O)CC1,train,1
CSCCC(NS(=O)(=O)c1ccc(C)cc1)C(=O)O,val,5
CSCCC(NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)O,train,5
CSCCC(NS(=O)(=O)c1ccc2[nH]c(=O)oc2c1)C(=O)O,train,5
CSCCC(O)C(=O)O,train,15
CSCCC1NC(=O)c2csc(n2)C(C)NC(=O)c2nc(oc2C)C(C)NC(=O)c2csc1n2,train,1
CSCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,test,8
CSCCCC(N)C(=O)O,train,1
CSCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,train,27
CSCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,train,1
CSCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,val,4
CSCCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,train,13
CSCCCCCCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O,train,6
CSCCCCCCCN=C=S,train,14
CSCCCN,train,3
CSCCCNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,train,3
CSCCCNC(=O)CCC(C)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,val,4
CSCCCNC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,val,4
CSCCCNC(=O)CCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,train,2
CSCCCc1[nH]c(=O)n(-c2ccc3c(c2)OC(c2ccncc2)N3)c1O,train,9
CSc1[nH]c(-c2ccc(Cl)cc2Cl)nc(=O)c1C#N,val,10
CSc1c(O)c(SC)c(SC)c(O)c1CC(=O)O,train,1
CSc1c(O)c(SC)c(SC)c(O)c1SC,val,1
CSc1c2c(oc(=O)c1C#N)-c1cn(-c3ccccc3)nc1CC2,train,5
CSc1cc(C)n(Cc2ccccc2)c(=S)c1C(C)=O,val,5
CSc1cc(C)nc(SC)c1NC(=O)CN1CCN(CCSc2nc3ccccc3[nH]2)CC1,train,10
CSc1cc(O)c(SC)c(SC)c1O,test,1
CSc1cc(O)c(SC)c2c1NC(=O)CS2,val,1
CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1,train,21
CSc1ccc(C(=O)C=Cc2cc(C)c(OC(C)(C)C(=O)O)c(C)c2)cc1,train,14
CSc1ccc(C(=O)c2[nH]c(=O)[nH]c2C)cc1,val,10
CSc1ccc(C(NC(=O)OC(C)(C)C)C(=O)O)cc1,train,5
CSc1ccc(C(c2c(O)[nH]c3c(-c4ccccc4)cccc3c2=O)c2c(O)c3ccccc3n(-c3ccccc3)c2=O)cc1,train,5
CSc1ccc(C=CC(=O)c2cccc(N)c2)cc1,train,3
CSc1ccc(CCC(=O)N2CCCC(c3cnn(C)c3)C2)cc1,test,5
CSc1ccc(CN2CCCC(Nc3ccc4[nH]ncc4c3)C2)cc1,test,3
CSc1ccc(CNC(=O)CSc2nccc(N3CCN(c4cc(C)ccc4C)CC3)n2)cc1,val,6
CSc1ccc(Cl)c(C(=O)NCC2(C)CCCC3(C)c4cc(C(C)C)ccc4CCC23)c1,test,4
CSc1ccc(Cl)c(C(=O)Nc2cccn3c(C)nnc23)c1,train,4
CSc1ccc(NC(=O)N2CCC3(C2)Nc2cccnc2N=C3NC2CCCC2)cc1,train,15
CSc1ccc(O)cc1C,train,15
CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1,train,5
CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)cc1C,train,10
CSc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1,train,3
CSc1ccc2c(c1)C(=O)Cc1ccccc1S2,train,1
CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2,train,11
CSc1ccc2c(c1)C(O)Cc1ccccc1S2,train,1
CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2,train,35
CSc1ccc2nc(NC(=O)CCOc3ccccc3)sc2c1,train,8
CSc1cccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)c1,test,5
CSc1cccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccccc2)c1,train,5
CSc1cccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)c1,train,6
CSc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCCC3)c3ccccc32)c1,train,7
CSc1cccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)c1,train,4
CSc1cccc2sc(N3CC(n4nccn4)C3)nc12,train,10
CSc1ccccc1C(=O)N1CCN(c2ccc3nnn(C)c(=O)c3c2)CC1,train,4
CSc1ccccc1C(=O)Nc1nn(C)c2c1C(c1ccco1)CC(=O)N2,test,5
CSc1ccccc1NC(=O)CN(C)c1nc2ccccc2s1,test,5
CSc1ccccc1NC(=O)c1cc2c(nn1)CCOC2,test,4
CSc1ccccc1Nc1nc(N2CCNCC2)nc2c(NCC3CC3)ncnc12,train,4
CSc1nc(=O)c(-c2cc(Cl)ccc2NC(C)=O)n[nH]1,train,9
CSc1nc(=O)c(C(C)(C)C)n[nH]1,val,18
CSc1nc(=O)c2[nH]c(=O)[nH]c2[nH]1,train,4
CSc1nc(C(F)F)cc(N2CCN(c3ccc(C#N)nc3)CC2)n1,train,11
CSc1nc(C)cc(-n2cnc(SCc3ccccc3)n2)n1,train,5
CSc1nc(C)cc(N2CCC(N(C)c3ncc(Cl)cn3)CC2)n1,val,7
CSc1nc(C2CC2)cc(N2CCN(C(=O)C3CCCO3)CC2)n1,train,3
CSc1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1,train,10
CSc1nc(N)nc(NC(C)(C)C)n1,train,28
CSc1nc(N)nc(SCC(=O)c2ccc3c(c2)OCO3)c1C#N,train,10
CSc1nc(N)nc2[nH]cnc12,train,34
CSc1nc(N=[N+]=[N-])nc(NC(C)C)n1,train,10
CSc1nc(NC(C)C)nc(NC(C)C)n1,train,32
CSc1nc(NC2CC2)nc(NC(C)(C)C)n1,train,35
CSc1nc(NCC2CCCO2)c(C#N)c(-c2ccc(C)cc2)n1,test,7
CSc1nc(NCCCn2ccnc2)cc(C(C)(C)C)n1,train,13
CSc1nc(Nc2ccccc2)c2cnn(-c3ccccc3)c2n1,train,13
CSc1nc(Oc2cc(C)cc(C(C)C)c2)cc(-n2[nH]c(=O)c3ccccc3c2=O)n1,train,9
CSc1nc(SC)c2c3c(sc2n1)COC(C)(C)C3,train,5
CSc1nc2[nH]nc([N+](=O)[O-])c(=O)n2n1,train,4
CSc1nc2c(c(=O)n1-c1cc(C)cc(C)c1)SC(C)C2,train,4
CSc1nc2c(c(=O)n1-c1cccc(Cl)c1C)CCCC2,train,4
CSc1nc2c(c(N3CCN(c4ccn5nccc5n4)CC3)n1)CCC2,train,4
CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1,train,62
CSc1nc2cc3c(cc2n1C(=O)c1cccc(Cl)c1)OCCO3,train,4
CSc1nc2ccc(S(=O)(=O)NCCOc3ccc(Cl)cc3)cc2s1,val,7
CSc1nc2ccccc2s1,train,38
CSc1ncc(Br)c(N2CCN(C3CCC3)CC2)n1,train,5
CSc1ncc(Br)c(NCc2nnc(C)o2)n1,train,5
CSc1ncc(C)c(OCC2CCN(C3CCN(C(C)C)C3=O)CC2)n1,train,3
CSc1ncc(CC(=O)O)c(Sc2ccc(Cl)cc2)n1,train,4
CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)NCc2ccc(C)cc2)n1,test,10
CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)n1,test,7
CSc1ncc(Cl)c(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(F)cc2)n1,train,14
CSc1ncc(Cl)c(C(=O)NCC(c2ccc(C(C)(C)C)cc2)N2CCCC2)n1,train,5
CSc1ncccc1C(=O)NCC1CCN(c2ccnc(C)c2)CC1,train,14
CSc1ncccc1C(=O)Nc1cccc(OCc2nnc(-c3ccccc3)o2)c1,train,12
CSc1ncn(-c2nc(N(C)C)nc(N3CCCCCC3)n2)n1,train,5
CSc1ncn(-c2nc(NC(C)C)nc(NC(C)C)n2)n1,test,5
CSc1ncnc2[nH]cnc12,train,32
CSc1ncnc2c1ncn2C1OC(CO)C(O)C1O,train,28
CSc1nn(Cc2ccccc2)c(N)c1-c1nc(-c2cccc(C)c2)no1,train,11
CSc1nn2c(C)cc(C)nc2c1-c1cc(-c2ccc(C)cc2)[nH]n1,test,5
CSc1nnc(C(C)(C)C)c(=O)n1N,train,23
CSc1nnc(C)c(=O)n1COC(=O)COc1ccccc1F,train,5
CSc1nnc(CNC(=O)COc2ccc(Cl)cc2Cl)n1-c1cccc(C)c1,test,11
CSc1nnc(CSc2ncccn2)n1CCc1ccccc1,train,6
CSc1nnc2c(n1)OC(C1CC=C(C)CC1C)Nc1ccccc1-2,train,14
CSc1nncc(-c2cc3c(c(SC)n2)CCCCC3)n1,train,5
CSc1nsc(SCC(=O)Nc2nncs2)n1,train,9
CSc1nsc(SCC2=NNC(=O)c3ccccc3O2)n1,train,5
C[As+](C)(C)CC(=O)[O-],train,3
C[N+](C)(C)C(CCC(=O)[O-])OC(=O)CCCCCCC(=O)O,train,1
C[N+](C)(C)C(CCCNC(N)=O)C(=O)O,train,1
C[N+](C)(C)C(CO)C(=O)O,train,1
C[N+](C)(C)C(Cc1c[nH]c(=S)[nH]1)C(=O)[O-],test,25
C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)O,train,7
C[N+](C)(C)C(Cc1c[nH]c2ccccc12)C(=O)[O-],train,12
C[N+](C)(C)C(Cc1ccccc1)C(=O)[O-],train,5
C[N+](C)(C)CC#CCN1CCCC1=O,train,4
C[N+](C)(C)CC(=O)O,train,2
C[N+](C)(C)CC(=O)[O-],train,36
C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CC(=O)O,train,1
C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCC(=O)O,train,1
C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCC(=O)O,train,6
C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCC(=O)O,train,9
C[N+](C)(C)CC(O)CC(=O)O,train,9
C[N+](C)(C)CC(O)CC(=O)[O-],val,85
C[N+](C)(C)CC1CO1,train,13
C[N+](C)(C)CCBr,train,1
C[N+](C)(C)CCC(=O)[O-],train,1
C[N+](C)(C)CCC(=O)c1ccc2ccccc2c1,train,5
C[N+](C)(C)CCCC(=O)O,train,5
C[N+](C)(C)CCCC(=O)[O-],train,34
C[N+](C)(C)CCCCC(=O)O,train,4
C[N+](C)(C)CCCCC(=O)[O-],train,5
C[N+](C)(C)CCCCC(N)C(=O)O,train,1
C[N+](C)(C)CCCCC(N)C(=O)[O-],train,24
C[N+](C)(C)CCCl,train,9
C[N+](C)(C)CCO,train,19
C[N+](C)(C)CCOC(=O)C=Cc1ccc(O)c(O)c1,train,4
C[N+](C)(C)CCOC(=O)C=Cc1ccc(O)cc1,train,3
C[N+](C)(C)CCOC(=O)C=Cc1ccccc1,train,4
C[N+](C)(C)CCOC(=O)c1ccc(O)cc1,train,4
C[N+](C)(C)CCOC(=O)c1ccccc1,train,4
C[N+](C)(C)CCOC(=O)c1cccnc1,test,4
C[N+](C)(C)CCOP(=O)(O)O,train,7
C[N+](C)(C)CCOP(=O)(O)OCC(O)CO,val,2
C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O,train,1
C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OCC1OC(n2ccc(N)nc2=O)C(O)C1O,train,18
C[N+](C)(C)CCOP(=O)([O-])O,train,13
C[N+](C)(C)CCOP(=O)([O-])OCC(CO)OC(=O)CCCC(O)CCCCCCC=CCCCBr,train,1
C[N+](C)(C)CCOP(=O)([O-])OCC(O)CO,train,24
C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O,train,28
C[N+](C)(C)Cc1ccccc1,train,12
C[N+](C)(C)NCCC(=O)[O-],train,4
C[N+](C)(C)[O-],train,23
C[N+](C)(C)c1ccccc1,train,11
C[N+](C)(CC(=O)Nc1ccccc1)CC(=O)Nc1ccccc1,train,4
C[N+](C)(CCCNS(=O)(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)CC(=O)[O-],train,10
C[N+](C)(CCOC(c1ccccc1)c1ccccc1)C1OC(C(=O)[O-])C(O)C(O)C1O,train,7
C[N+](C)(CCOC(c1ccccc1)c1ccccc1)C1OC(CO)C(O)C(O)C1O,train,1
C[N+](C)(CCOc1ccccc1)Cc1ccccc1,train,17
C[N+](C)(Cc1ccccc1)Cc1ccccc1,train,13
C[N+](C)([O-])CCC(c1ccccc1)c1ccccn1,test,11
C[N+](C)([O-])CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,train,17
C[N+](C)([O-])CCNc1ccc(NCC[N+](C)(C)[O-])c2c(O)c3c(c(O)c12)C(=O)C=CC3=O,test,4
C[N+](C)([O-])CCOC(c1ccccc1)c1ccccc1,train,2
C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,train,1
C[N+]1(C)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12,train,5
C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,train,5
C[N+]1(C)C2CCC1CC(OC(=O)C(O)c1ccccc1)C2,train,5
C[N+]1(C)CC(O)CC1C(=O)[O-],train,3
C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1,train,5
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1,train,4
C[N+]1(C)CCCC1C(=O)O,train,4
C[N+]1(C)CCCC1C(=O)[O-],test,14
C[N+]1(C)CCCC1c1cc(Br)cnc1N,train,2
C[N+]1(C)CCCCC1C(=O)[O-],train,3
C[N+]1(C)CCc2cc3c(cc2C1C1OC(=O)c2c1ccc1c2OCO1)OCO3,train,2
C[N+]1(CC2CC2)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,train,5
C[N+]1([O-])C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,train,6
C[N+]1([O-])C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,test,2
C[N+]1([O-])CCCC1c1cccnc1,val,3
C[N+]1([O-])CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,train,8
C[N+]1([O-])CCN2c3ccccc3Cc3ccccc3C2C1,train,16
C[N+]1([O-])CCOCC1,train,8
C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,test,4
C[N+]12CCCCC1C(CN1C(=O)c3ccccc3C1=O)CCC2,val,2
C[N+]12CCCCC1C(COC(=O)CCN)CCC2,train,1
C[N+]12CCCCC1C(COC(=O)COc1ccc(Cl)cc1Cl)CCC2,train,2
C[N+]12CCCCC1C(COC(=O)c1ccccc1O)CCC2,val,2
C[N+]12CCCCC1C(COC1CCCCC1)CCC2,val,1
C[N+]12CCCCC1C(COc1cccc3cccnc13)CCC2,test,2
C[N+]12CCCCC1C(N1C(=O)CCCC1=O)CCC2,train,1
C[P+](c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1,train,13
C[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,13
C[S+](C)CC(=O)[O-],train,1
C[S+](C)CCC(=O)[O-],train,2
C[S+](C)CCC(N)C(=O)[O-],train,9
C[S+](C)CCC(O)CC(=O)[O-],train,1
C[S+](CCC(N)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,train,6
C[S+](CCC(N)C(=O)[O-])CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,train,10
C[Se]CCC(N)C(=O)O,train,27
C[Si](C)(C)CC(O)(Cn1cncn1)c1ccc(F)cc1,train,6
C[Si](C)(C)CCC(=O)O,train,2
C[Si](C)(CCCN)O[Si](C)(C)CCCN,train,2
C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1,train,44
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O1,test,6
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,test,2
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,val,3
C[n+]1c2cc(N)ccc2cc2ccc(N)cc21,train,4
C[n+]1c2n(c(=O)c3ccccc31)CCc1c-2[n-]c2ccccc12,train,55
C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,train,17
C[n+]1ccc(-c2ccccc2)cc1,train,5
C[n+]1ccc(C=Cc2c[nH]c3ccccc23)cc1,train,5
C[n+]1cccc(C(=O)O)c1,train,5
C[n+]1cccc(C(=O)[O-])c1,train,33
C[n+]1cccc(C(N)=O)c1,train,20
C[n+]1cccc2c(N)cccc21,test,3
C[n+]1ccccc1C(=O)[O-],train,8
C[n+]1ccccc1C=NO,train,9
C[n+]1ccn(CC2(C)C(C(=O)[O-])N3C(=O)CC3S2(=O)=O)n1,train,4
C[n+]1ccn(Cc2ccccc2)c1,train,14
C[n+]1cn(C2OC(CO)C(O)C2O)c2[nH]c(N)nc(=O)c21,train,2
C[n+]1cn(C2OC(CO)C(O)C2O)c2nc(N)nc([O-])c21,train,10
Cc1[nH]c(-c2nnc(C3CCC3)o2)c(C)c1S(=O)(=O)NCc1ccccc1F,train,12
Cc1[nH]c(=NC(=N)N)nc2ccccc12,train,50
Cc1[nH]c(=O)[nH]c(=O)c1Br,train,3
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1cccc(C(=O)O)c1,train,5
Cc1[nH]c(=O)[nH]c1O,val,2
Cc1[nH]c(=O)c(C#N)c(C)c1CSc1nnc(-c2ccccc2)n1Cc1ccccc1,train,8
Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1,train,9
Cc1[nH]c(=O)c(C#N)cc1-c1ccncc1,train,25
Cc1[nH]c(=O)n(C(C)(C)C)c(=O)c1Cl,train,8
Cc1[nH]c(=O)n(CCC(C)C)c1O,train,23
Cc1[nH]c(C(=O)NCc2ccccc2Cl)c(C)c1S(=O)(=O)N1CCCC1,train,13
Cc1[nH]c(C)c(Cl)c(=O)c1Cl,train,6
Cc1[nH]c(N(C)C)nc(=O)c1C,train,7
Cc1[nH]c(N(C)CC2CN(c3cc(C(F)(F)F)ncn3)C2)nc(=O)c1F,train,19
Cc1[nH]c(N)nc(=O)c1CC(=O)O,train,29
Cc1[nH]c(N2CC(N(C)C(=O)OC(C)(C)C)C2)nc(=O)c1F,train,10
Cc1[nH]c(N2CC3CN(c4cc(=O)n5ccccc5n4)CC3C2)nc(=O)c1F,train,8
Cc1[nH]c(N2CCN(C(=O)c3ccc(COC(C)C)o3)CC2)nc(=O)c1F,train,9
Cc1[nH]c(NCCCC(N)C(=O)O)nc1O,train,5
Cc1[nH]c2c(C)ccc(F)c2c1CCNC(=O)c1ccc(Br)cc1,val,7
Cc1[nH]c2c(C)cccc2c(=O)c1CN1CC2(C)CC1CC(C)(C)C2,train,9
Cc1[nH]c2c(C)cccc2c(=O)c1CN1CCCC1,train,4
Cc1[nH]c2c(C)cccc2c(=O)c1CN1CCCCC1C,train,7
Cc1[nH]c2c(Cl)c(Cl)ccc2c1CCNC(=O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,train,8
Cc1[nH]c2c(Cl)ccc(Cl)c2c1CCNC(=O)Cn1nc(-c2ccc(Cl)cc2)c2ccccc2c1=O,train,7
Cc1[nH]c2c(Cl)cccc2c1CCNC(=O)c1cc(S(=O)(=O)N(C)C)c(Cl)cc1Cl,val,8
Cc1[nH]c2c(Cl)cccc2c1CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,train,6
Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)cc1,train,5
Cc1[nH]c2c(N3CCOC(CO)C3)c(C#N)c(C(F)(F)F)nc2c1Cl,train,13
Cc1[nH]c2c(ccc3ccccc32)c(=O)c1CN1CC(C)OC(C)C1,train,12
Cc1[nH]c2c3ccccc3nn2c(=O)c1CCC(=O)Nc1cnn(C)c1,train,10
Cc1[nH]c2cc(=O)[nH]n2c(=O)c1CCC(=O)NC(CO)C(C)C,train,7
Cc1[nH]c2cc(=O)[nH]n2c(=O)c1CCC(=O)NC(CO)Cc1ccccc1,val,10
Cc1[nH]c2cc(F)cc(F)c2c(=O)c1-c1ccc(Oc2ccc(OC(F)(F)F)cc2)cc1,train,2
Cc1[nH]c2ccc(-c3nnc(SCC(=O)NCCc4nc5ccccc5[nH]4)o3)cc2c1C,val,20
Cc1[nH]c2ccc(Br)cc2c1CCNC(=O)c1cc2ccccc2oc1=O,train,8
Cc1[nH]c2ccc(Br)cc2c1CCNC(=O)c1cccs1,train,6
Cc1[nH]c2ccc(F)cc2c1-c1nc2c3cccnc3c3[nH]cccc3c2n1,train,9
Cc1[nH]c2ccc(F)cc2c1CCNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,train,6
Cc1[nH]c2ccc(F)cc2c1CCNC(=O)c1cc2ccccc2oc1=O,train,6
Cc1[nH]c2ccc(F)cc2c1CCNC(=O)c1cccc([N+](=O)[O-])c1,train,5
Cc1[nH]c2ccc(I)cc2c1CCN,train,6
Cc1[nH]c2ccc(O)cc2c1C(=O)O,test,4
Cc1[nH]c2ccc(O)cc2c1CCN,test,3
Cc1[nH]c2ccc(OC(=O)N3CCOCC3)cc2c1C(=O)OC(C)C,train,10
Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)C1CC=CCC1C(=O)O,val,6
Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)c1cc2ccccc2oc1=O,train,8
Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)c1cccc(F)c1F,test,6
Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)c1cccc([N+](=O)[O-])c1,train,4
Cc1[nH]c2ccc(OC(F)(F)F)cc2c1CCNC(=O)c1cccnc1Cl,train,6
Cc1[nH]c2ccc(OCC(C)C)cc2c(=O)c1CN1CCC(C)CC1,train,5
Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNC(=O)COc1ccc(F)cc1F,train,8
Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNC(=O)c1cccc(Br)c1,train,8
Cc1[nH]c2ccc(OCc3ccccc3)cc2c1CCNC(=O)c1ccnn1C,train,8
Cc1[nH]c2ccccc2c1C(Nc1nccs1)c1ccncc1,train,4
Cc1[nH]c2ccccc2c1C(c1ccccn1)c1c(C)[nH]c2ccccc12,test,4
Cc1[nH]c2ccccc2c1C1C(=O)N(C)C(=O)C1=NCCc1ccc(F)cc1,train,10
Cc1[nH]c2ccccc2c1CC(=O)NC(CC(C)C)c1nnc2ccccn12,train,7
Cc1[nH]c2ccccc2c1CC(=O)NC(Cc1ccccc1)C(=O)N(C)c1ccccc1,train,5
Cc1[nH]c2ccccc2c1CC(NC(=O)C(N)Cc1c[nH]cn1)C(=O)NC(C)C(=O)O,val,10
Cc1[nH]c2ccccc2c1CCN1C(=O)c2ccccc2C1(O)c1ccccc1,val,5
Cc1[nH]c2ccccc2c1CCNC(=O)C(=NC(=O)c1ccccc1)C(C)C,train,7
Cc1[nH]c2ccccc2c1CCNC(=O)C(Cc1ccc(OC(C)C)cc1)=NC(=O)c1ccccc1,test,8
Cc1[nH]c2ccccc2c1CCNC(=O)C(Cc1ccccc1)=NC(=O)c1cccc(Br)c1,train,7
Cc1[nH]c2ccccc2c1CCNC(=O)C(Cc1ccccc1)=NC(=O)c1ccccc1Br,test,8
Cc1[nH]c2ccccc2c1CCNC(=O)C(Cc1ccco1)=NC(=O)c1ccc(C(C)(C)C)cc1,train,7
Cc1[nH]c2ccccc2c1CCNC(=O)CCC(=O)c1ccccc1,val,6
Cc1[nH]c2ccccc2c1CCNC(=O)COc1c(F)c(F)cc(F)c1F,test,7
Cc1[nH]c2ccccc2c1CCNC(=O)COc1ccc(F)cc1F,train,7
Cc1[nH]c2ccccc2c1CCNC(=O)NC(=O)c1cccc(Cl)c1,train,7
Cc1[nH]c2ccccc2c1CCNC(=O)c1c(Cl)cccc1Cl,test,7
Cc1[nH]c2ccccc2c1CCNC(=O)c1c(F)cccc1F,train,4
Cc1[nH]c2ccccc2c1CCNC(=O)c1cc(F)c(F)cc1Cl,train,7
Cc1[nH]c2ccccc2c1CCNC(=O)c1cc(S(=O)(=O)NC2CC2)c(Cl)cc1Cl,test,7
Cc1[nH]c2ccccc2c1CCNC(=O)c1cc([N+](=O)[O-])ccc1Cl,train,7
Cc1[nH]c2ccccc2c1CCNC(=O)c1cc2ccccc2oc1=O,train,2
Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(=O)[nH]c1,train,6
Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(C(F)(F)F)cc1,train,5
Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(Cl)c(Cl)c1,train,7
Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(Cl)c([N+](=O)[O-])c1,train,7
Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(Cl)cc1Cl,train,7
Cc1[nH]c2ccccc2c1CCNC(=O)c1ccc(F)cc1,train,6
Cc1[nH]c2ccccc2c1CCNC(=O)c1ccccc1Br,test,3
Cc1[nH]c2ccccc2c1CCNC(=O)c1ccccc1F,train,6
Cc1[nH]c2ccccc2c1CCNC(=O)c1ccccc1NC(=O)c1cccs1,train,7
Cc1[nH]c2ccccc2c1CCNC(=O)c1ccccc1[N+](=O)[O-],train,7
Cc1[nH]c2ccccc2c1CCNC(N)=O,train,8
Cc1[nH]c2ccccc2c1CN(C)C,test,6
Cc1[nH]c2nc(NC(=O)c3ccccc3F)nn2c(=O)c1C,test,12
Cc1[nH]ccc2c(C)c3nc4ccccc4c3cc12,train,4
Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12,train,43
Cc1[nH]cnc1C1CCN(c2nc3cccc4c3n2CCC4=O)CC1,train,1
Cc1[nH]cnc1CC1CCc2c(C)c3ccccc3n2C1=O,train,13
Cc1[nH]cnc1CN1CCN(C(=O)NC(CC(C)C)C(=O)O)C(Cc2ccccc2)C1=O,train,10
Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,train,8
Cc1[nH]n(-c2ccc(S(=O)(=O)O)cc2)c(=O)c1N=Nc1ccccc1,train,3
Cc1[nH]n(-c2ccccc2)c(=O)c1-c1c(C)[nH]n(-c2ccccc2)c1=O,train,3
Cc1[nH]n(-c2ccccc2)c(=O)c1C(=NNC(=O)c1ccc(Cl)cc1)C(F)(F)F,train,10
Cc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1ccccc1,train,5
Cc1[nH]n(-c2ccccn2)c(=O)c1C(=O)Nc1ccccc1,train,9
Cc1[nH]n(-c2nc(-c3ccc(F)cc3)cs2)c(=O)c1CCC(=O)Nc1ccccc1F,val,10
Cc1[nH]n(-c2nc3c(Cl)c(Cl)ccc3[nH]2)c(=O)c1C1OC(=O)c2ccccc21,val,10
Cc1[nH]n(-c2nc3ccccc3s2)c(=O)c1Cc1cccc2ccccc12,train,1
Cc1[nH]n2c(=O)c3c(nc2c1-c1ccc(Cl)cc1)CCCC3,train,1
Cc1[nH]n2c(=O)c3c(nc2c1-c1ccc(F)cc1)CCCC3,train,1
Cc1[nH]n2c(nc(=O)c3cccnc32)c1C#N,train,4
Cc1[nH]nc(-c2c(C)sc(C)c2S(=O)(=O)NCc2ccc(Cl)cc2)c1C,train,15
Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,10
Cc1[nH]nc(-c2ccc(Cl)cc2)c1CC(=O)NC(Cc1ccccc1)C(=O)O,val,10
Cc1[nH]nc(-c2ccc(F)cc2)c1CC(=O)NCC1CCCN2CCCCC12,train,38
Cc1[nH]nc(-c2ccc3c(c2O)OCCO3)c1-c1ccc2c(c1)OCCO2,train,30
Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)N1CC(C)(O)CO1)c(=O)n(C)c(=O)n2C(C)C,train,17
Cc1[nH]nc(C(F)(F)F)c1Cc1sc2c(c1C(=O)O)c(=O)n(C)c(=O)n2C(C)C,train,9
Cc1[nH]nc2c1C(c1cc(CO)cc(-c3ccccc3)c1)(C(C)C)C(C#N)C(=N)O2,train,20
Cc1[nH]nc2c1C(c1ccc(O)cc1)C(C#N)C(=N)O2,train,4
Cc1[nH]nc2c1C(c1cccc(Oc3ccccc3)c1)C(C#N)C(=O)N2,train,10
Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2,train,12
Cc1[nH]nc2c1NC(=O)C(C#N)C2c1c(F)cccc1Cl,train,5
Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4c[nH]c5ccccc45)c3)cc12,train,7
Cc1[nH]nc2ccc(-c3cncc(OCC(N)Cc4ccccc4)c3)cc12,train,1
Cc1[nH]nc2ncc(C(=O)N3CCCC3c3ccc(Cl)cc3)cc12,train,5
Cc1[nH]ncc1-c1cc2[nH]c(C3CC4CCN3CC4)nc(=O)c2s1,train,9
Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(OC(Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl,train,6
Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CCC(C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O,train,3
Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O,train,10
Cc1c(-c2ccc(Br)cc2)c(=O)oc2ccccc12,train,4
Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1cnc2ccccc2c1=O,train,6
Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(O)ccc12,train,6
Cc1c(-c2ccc(Cl)cc2)oc(=O)c(C#N)c1N1CCOCC1,train,5
Cc1c(-c2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cnn1CC12CC3CC(CC(C3)C1)C2,train,8
Cc1c(-c2ccc(O)cc2)c(=O)oc2c(Br)cc(Cl)cc12,train,4
Cc1c(-c2ccc(O)cc2)c(=O)oc2ccc(Br)cc12,train,5
Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12,train,5
Cc1c(-c2ccc3c(c2)CN(C2CC2)C3=O)nnn1-c1cccnc1F,train,5
Cc1c(-c2ccc3c(c2)OCO3)oc2ccc(C(O)C(C)O)cc12,train,12
Cc1c(-c2ccc3ncccc3c2)nnn1-c1cccnc1F,train,5
Cc1c(-c2cccc(Cl)c2)c(=O)oc2cc(O)ccc12,train,5
Cc1c(-c2cccc(Cl)c2)c(=O)oc2ccc(O)cc12,train,7
Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2ncccc2n1CC(F)=CCN,train,5
Cc1c(-c2ccccc2)oc2c(C(=O)NC(C)(CO)CO)cccc2c1=O,train,70
Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,train,5
Cc1c(-c2ccccc2)oc2cc(O)ccc2c1=O,train,4
Cc1c(-c2ccccc2Cl)c(=O)oc2cc(O)ccc12,val,6
Cc1c(-c2cccnc2)c2ccccc2n1CCCCC(=O)O,val,11
Cc1c(-c2ccnn2C)cc(C(=O)NCc2ccc(S(C)(=O)=O)cn2)c(=O)n1-c1cccc(C(F)(F)F)c1,train,10
Cc1c(-n2c(O)c3n(c2=O)CCC3O)ccc(C#N)c1Cl,train,5
Cc1c(Br)c(-c2nnc(NCC(C)C)s2)nn1C,train,5
Cc1c(Br)c(=O)n(-c2ccccc2)n1C,train,15
Cc1c(Br)c(Br)c2c3c1nc(N1CCNCC1)n3CCC2,train,4
Cc1c(Br)c(C(=O)N2CCN3CCCC3C2)nn1C,train,5
Cc1c(Br)c(C(=O)NN=Cc2ccsc2)nn1C,train,5
Cc1c(Br)c2ccc(F)cc2n1S(=O)(=O)c1ncn(S(=O)(=O)N(C)C)n1,train,16
Cc1c(Br)cc(NCC(=O)NN=Cc2cc([N+](=O)[O-])ccc2O)cc1Br,train,5
Cc1c(C#N)c2c3ccccc3ccn2c1C(=O)c1ccccc1,train,5
Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3cccc(C(C)(C)O)n3)nn2)nc(N)n1,train,8
Cc1c(C(=O)CSc2nc(=O)c3ccccc3[nH]2)c2ccccc2n1C,test,5
Cc1c(C(=O)N2CCCC2)c(C(F)(F)F)nn1C1CCN(C)CC1,train,4
Cc1c(C(=O)N2CCCCC2)[nH]c2ccc(OCc3ccccc3)cc12,train,2
Cc1c(C(=O)N2CCN(CC(F)(F)F)CC2)cnn1-c1nc(=O)c2cccn2[nH]1,train,8
Cc1c(C(=O)N2CCOCC2)[nH]c2ccc(OCc3ccccc3)cc12,train,6
Cc1c(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)ccc(S(C)(=O)=O)c1F,test,4
Cc1c(C(=O)N2Cc3nn(C(C)(C)C)c(-n4cccc4)c3C2)cnn1-c1ccccc1,train,5
Cc1c(C(=O)NCCO)[n+](=O)c2ccccc2n1[O-],train,12
Cc1c(C(=O)NCCc2ccccc2)nnn1-c1ccc2noc(-c3ccccc3)c2c1,train,5
Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,train,6
Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(I)cc1,train,10
Cc1c(C(=O)Nc2ccc(CN)cc2)ncnc1N1CCC(C#N)(c2ccccc2)CC1,train,10
Cc1c(C(=O)Nc2ccc(CO)cc2)nnn1Cc1ccc(Cl)c(Cl)c1,test,4
Cc1c(C(=O)Nc2ccc(N3CC(C)OC(C)C3)nc2)cccc1-c1ccc(OC(F)(F)F)cc1,train,32
Cc1c(C(=O)Nc2ccc(N3CCC(N4CCOCC4)CC3)c(C#N)c2)cnn1-c1ccc(Cl)cc1,train,8
Cc1c(C(=O)Nc2ccc(Oc3ccnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)n(-c2ccc(F)cc2)n1C,train,6
Cc1c(C(=O)Nc2ccc(Oc3ccnc4cc(OCC(C)(C)O)ccc34)c(F)c2)c(=O)n(-c2ccccc2)n1C,val,9
Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCO)c1-c1ccccc1C(F)(F)F,train,16
Cc1c(C(=O)Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)n1CCCN1CCOCC1,test,17
Cc1c(C(=O)O)c(O)cc2c(O)c3c(c(O)c12)C(=O)C(C1OC(CO)C(O)C(O)C1O)C(=O)C3=O,train,30
Cc1c(C(=O)O)c(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3=O,test,2
Cc1c(C(=O)O)n2c3ccc(Cl)c(c13)-c1c(nn(C)c1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCC2,train,1
Cc1c(C(=O)O)sc2[nH]c(=O)n(C(C)(C)C(=O)OC(C)(C)C)c(=O)c12,train,5
Cc1c(C(=O)O)sc2nc(SCC(N)=O)n(C3CCCCC3)c(=O)c12,train,10
Cc1c(C(=O)OC(C)(C)C)c2cc(O)c3ccccc3c2n1Cc1ccco1,train,3
Cc1c(C(=O)c2c[nH]n(C)c2=O)ccc(S(C)(=O)=O)c1C1=NOCC1,train,21
Cc1c(C(=O)c2cccc3ccccc23)c2cccc3c2n1C(CN1CCOCC1)CO3,train,6
Cc1c(C(=S)Nc2ccccc2)cnn1-c1ccc(Br)cc1,train,10
Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,train,47
Cc1c(C(C)C2CCC(C)CN2)ccc2c1CC1C2CC=C2CC(O)CCC21C,train,1
Cc1c(C(C)C2NCC(C)CC2O)ccc2c1CC1C2CC=C2CC(O)CCC21C,train,46
Cc1c(C(C)C2NCC(C)CC2O)ccc2c1CC1C2CC=C2CC(OC3OC(CO)C(O)C(O)C3O)CCC21C,val,15
Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],train,10
Cc1c(C(N)=O)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,train,4
Cc1c(C(O)c2ccccc2)c(OC(C)C)nn1-c1ncc(C2CC2)cn1,train,4
Cc1c(C)c(C(=O)O)c(O)c(C)c1O,train,5
Cc1c(C)c(C)c(S(=O)(=O)NCC(c2cccn2C)N2CCCC2)c(C)c1C,train,5
Cc1c(C)c(CSc2nccn2C)c(C)c(C)c1CSc1nccn1C,train,5
Cc1c(C)c(NCC(=O)N(C)C2CCN(Cc3ccc(C(N)=O)cc3)CC2)c(C)c(C)c1N,train,5
Cc1c(C)c2c(OCC(=O)NCCCN(C)C)cc3c(c2oc1=O)CCC(C)(C)O3,train,44
Cc1c(C)c2c(OCC(=O)Nc3ccccn3)cc3c(c2oc1=O)CCC(C)(C)O3,train,28
Cc1c(C)c2c(OCC(=O)Nc3cccnc3)cc3c(c2oc1=O)CCC(C)(C)O3,train,1
Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)O)O2,train,11
Cc1c(C)c2c(c(C)c1O)CCC(C)(CCC(=O)O)O2,train,12
Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)C(=O)O)O2,train,1
Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,val,359
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(Cc3sc(=O)[nH]c3O)cc1)O2,train,10
Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,test,4
Cc1c(C)c2c(c(C)c1OC1OC(C(=O)O)C(O)C(O)C1O)CCC(C)(CCC(=O)O)O2,train,1
Cc1c(C)c2c(c(C)c1OP(=O)(O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,train,3
Cc1c(C)c2cc3c(-c4ccc(F)cc4)coc3c(C)c2oc1=O,val,19
Cc1c(C)c2ccc(OC(C)C(=O)NC(CC(C)C)C(=O)O)c(C)c2oc1=O,test,7
Cc1c(C)c2ccc(OC(C)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O,val,9
Cc1c(C)c2ccc(OC(C)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O,val,7
Cc1c(C)c2ccc(OC(C)C(=O)NC(Cc3ccccc3)C(=O)O)c(C)c2oc1=O,train,9
Cc1c(C)c2ccc(OCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(C)c2oc1=O,train,7
Cc1c(C)c2ccc(OCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cc2oc1=O,train,9
Cc1c(C)c2ccc(OCC(=O)Nc3ccccc3C(N)=O)cc2oc1=O,train,1
Cc1c(C)c2ccc3c(c2oc1=O)CN(CCc1ccc(Cl)cc1)CO3,val,20
Cc1c(C)n(CCCN2CCN(C)CC2)c2ccc(Oc3cccc(C(=O)N4CCN(CCc5ccc(F)cc5)CC4)c3)cc12,train,4
Cc1c(C)n(Cc2cccnc2)c2ncn3nc(-c4cc5ccccc5cc4O)nc3c12,val,3
Cc1c(C)n2c(CCl)c(C)c(=O)n2c1=O,train,5
Cc1c(C)n2c3c(=O)n(C)c(=O)n(C)c3nc2n1CCN1CCN(C(=O)c2ccco2)CC1,train,4
Cc1c(C)n2c3c(=O)n(CC(=O)c4ccccc4)c(=O)n(C)c3nc2n1C(C)c1ccccc1,test,5
Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br,train,3
Cc1c(C2(c3cc(C(C)C)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(C(C)C)c(O)c1Br,val,10
Cc1c(C=O)c(=O)n(-c2ccccc2)n1C,train,9
Cc1c(CC(=O)N(C)C2CCS(=O)(=O)C2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12,test,15
Cc1c(CC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)c(=O)oc2cc3occ(C(C)(C)C)c3cc12,train,1
Cc1c(CC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c(=O)oc2cc3occ(-c4ccc(Br)cc4)c3cc12,train,39
Cc1c(CC(=O)N2CCC(C(=O)O)CC2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3,test,1
Cc1c(CC(=O)N2CCC(C(N)=O)CC2)c(=O)oc2cc3c(cc12)CCC1(CCCCC1)O3,val,1
Cc1c(CC(=O)N2CCN(CCc3ccccn3)CC2)c(=O)oc2cc(O)c(Cl)cc12,train,9
Cc1c(CC(=O)NC(CCCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12,train,5
Cc1c(CC(=O)NC(CCCNC(N)=O)C(=O)O)c(=O)oc2c(C)c3occ(C(C)(C)C)c3cc12,train,10
Cc1c(CC(=O)NC(CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12,train,10
Cc1c(CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)c(Cl)cc12,train,11
Cc1c(CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c(=O)oc2cc(O)ccc12,train,10
Cc1c(CC(=O)NC(Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12,test,10
Cc1c(CC(=O)NC(Cc2ccccc2)C(=O)O)c(=O)oc2cc3occ(-c4ccccc4)c3cc12,train,10
Cc1c(CC(=O)NCCCCC(NC(=O)C(C)N)C(=O)O)c(=O)oc2cc(N)ccc12,test,11
Cc1c(CC(=O)NCCCN2CCOCC2)c(=O)oc2c(C)c(O)ccc12,train,10
Cc1c(CC(=O)NCCc2ccccc2)c(=O)oc2cc(O)ccc12,train,5
Cc1c(CC(=O)NCCc2nc(-c3ccccc3)no2)c(=O)oc2cc(O)ccc12,train,13
Cc1c(CC(=O)O)c2cccnc2n1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F,train,15
Cc1c(CCC(=O)N(C)CC(=O)N2CCN(C)CC2)c(=O)oc2cc3occ(C(C)(C)C)c3cc12,train,5
Cc1c(CCC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)c(=O)oc2c(C)c3occ(-c4ccccc4)c3cc12,test,54
Cc1c(CCC(=O)N2CCC(C(=O)O)(c3ccccc3)CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4,test,1
Cc1c(CCC(=O)N2CCC(C(=O)O)CC2)c(=O)oc2cc3oc4c(c3cc12)CCCC4,train,1
Cc1c(CCC(=O)NC(CCCNC(N)=O)C(=O)O)c(=O)oc2cc(O)ccc12,test,10
Cc1c(CCC(=O)NC(CSCc2ccccc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12,train,9
Cc1c(CCC(=O)NC(Cc2ccc(O)cc2)C(=O)O)c(=O)oc2c(C)c(O)ccc12,train,9
Cc1c(CCC(=O)NC(Cc2ccccc2)C(=O)O)c(=O)oc2cc(O)ccc12,train,9
Cc1c(CCC(=O)NCC(=O)NC(CC(C)C)C(=O)O)c(=O)oc2c(C)c(O)ccc12,train,10
Cc1c(CCC(=O)NCC2CCCO2)c(=O)n2nc(-c3ccccc3)nc2n1C,test,16
Cc1c(CCC(=O)NCCCn2ccnc2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4,val,1
Cc1c(CCC(=O)NCCCn2ccnc2)c(=O)oc2cc3oc4c(c3cc12)CCCC4,train,1
Cc1c(CCC(=O)NCc2ccccc2)c(=O)oc2cc(O)ccc12,train,4
Cc1c(CCC(=O)O)ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c1C,train,5
Cc1c(CN(C)C(=O)C=Cc2cnc3c(c2)CCC(=O)N3)oc2ccccc12,train,9
Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2[nH]c(C#N)cc12,train,12
Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2Cc1cn[nH]c1,train,9
Cc1c(CN2CCN(C(=O)C(C)O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,train,6
Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1,val,4
Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,train,4
Cc1c(CO)cccc1Nc1ccccc1C(=O)O,train,16
Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CC(O)CC3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2,train,8
Cc1c(CS(=O)CO)[nH]ccc1=O,train,1
Cc1c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)c(C)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,train,3
Cc1c(Cc2ccc(-n3cccn3)cc2)cc2c(c1F)CN(C1COCCC1O)C2=O,train,4
Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O,val,19
Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)OCc3ccccc3)ccc12,train,41
Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OCC(=O)NC(CC(C)C)C(=O)O)ccc12,train,8
Cc1c(Cc2ccccc2)c(=O)oc2c(CN3CC4CC(C3)c3cccc(=O)n3C4)c(O)ccc12,train,57
Cc1c(Cc2ccccc2)c(=O)oc2c(CNC(CC(C)C)C(=O)O)c(O)ccc12,train,5
Cc1c(Cc2ccccc2)c(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)c(Cl)cc12,train,47
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NC(CC(C)C)C(=O)O)ccc12,train,8
Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)NC(Cc3ccccc3)C(=O)O)ccc12,train,7
Cc1c(Cl)c(=O)oc2cc(O)ccc12,val,6
Cc1c(Cl)c(C(=O)NNC(=S)NCc2ccco2)nn1C,train,10
Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)NCC1CCCO1,train,7
Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1,train,9
Cc1c(Cl)c(O)c(Cl)c(O)c1C(=O)O,train,5
Cc1c(Cl)c(O)c(Cl)c2oc3c(Cl)c(O)c(Cl)c(O)c3c(=O)c12,train,5
Cc1c(Cl)c(O)c(Cl)c2oc3c(Cl)c(O)cc(O)c3c(=O)c12,train,1
Cc1c(Cl)c(O)c(Cl)c2oc3cc(O)c(Cl)c(O)c3c(=O)c12,train,1
Cc1c(Cl)c(O)cc(O)c1C(=O)O,test,4
Cc1c(Cl)c(O)cc2oc3c(Cl)c(O)c(Cl)c(O)c3c(=O)c12,val,1
Cc1c(Cl)c(O)cc2oc3c(Cl)c(O)cc(O)c3c(=O)c12,train,1
Cc1c(Cl)c(O)cc2oc3cc(O)c(Cl)c(O)c3c(=O)c12,train,1
Cc1c(Cl)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12,train,4
Cc1c(Cl)c(OCC(=O)N2CCN(C)CC2)nc2sc(C(=O)NC3CC3)c(N)c12,train,3
Cc1c(Cl)cc(-c2ccc(=O)[nH]n2)cc1Cl,train,4
Cc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)Cn3c(O)ccc3O)nc12,train,5
Cc1c(Cl)cccc1-n1ccnc(NCCC(C)C)c1=O,train,5
Cc1c(Cl)cccc1N=Nc1c(C)c(C#N)c(=O)n(CCO)c1O,train,5
Cc1c(Cl)cccc1NC(=O)CSc1nc(=O)c2ccccc2[nH]1,train,5
Cc1c(Cl)cccc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1C,train,5
Cc1c(Cl)cccc1NC(=O)Cn1c(=O)cc(C(=O)N(C)C)c2ccccc21,train,8
Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,train,3
Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,train,8
Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(CC(=O)N2CCN(C)CC2)cs1,train,11
Cc1c(Cl)cccc1S(=O)(=O)Nc1nc(NCCc2ccccc2)nc2c1CN(Cc1ccccc1)CC2,train,11
Cc1c(Cn2c(C)nc3c(C(=O)O)cc(N4CCOCC4)cc32)cccc1C(F)(F)F,train,6
Cc1c(F)c(Nc2ccc(-c3cn(C)cn3)cn2)cc2c1ncn2CC1CC1,train,23
Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1,train,16
Cc1c(F)cccc1CCCCOc1ccc(C#Cc2ccc(F)c3c(CCCC(=O)O)c(C)n(CCCC(=O)O)c23)cc1,train,11
Cc1c(F)cccc1NC(=O)Nc1ccc(Cl)c(S(=O)(=O)C2CCCNC2)c1O,val,7
Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,train,49
Cc1c(N)c(=O)n(-c2ccccc2)n1C,train,55
Cc1c(N2C(=O)CSC2c2ccco2)c(=O)n(-c2ccccc2)n1C,train,5
Cc1c(N2C3CCC2CC(C)(O)C3)ccc(C#N)c1Cl,train,4
Cc1c(N2CCN(C)C(C)C2)ccc2c3c(c(=O)oc12)CN(C(=O)c1ccc(NS(C)(=O)=O)c(OC(F)(F)F)c1)CC3,train,9
Cc1c(N=Nc2c(O)[nH]c(=O)[nH]c2=O)cccc1[N+](=O)[O-],val,4
Cc1c(NC(=O)Cn2cnc3c(=O)n(C)c(=O)n(C)c32)cccc1-c1nc2cc(Cl)ccc2o1,train,10
Cc1c(NC(=O)OCC2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12,train,10
Cc1c(NC(=O)c2cc(C(N)=O)nc3cc(F)ccc23)c(C(F)(F)F)nn1Cc1ccc(C#N)cc1,test,14
Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cn(C)c(=O)c(Nc2ccc(C3C(=O)N(C)CCN3C)cc2)n1,train,9
Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cn(C)c(=O)c(Nc2ccc(C(=O)N3CCOCC3)cc2)n1,train,12
Cc1c(NC(=O)c2cccn(-c3ccc(F)cc3)c2=O)ccc(Oc2ccnc(NC(=O)C3CC3)c2)c1C,val,3
Cc1c(NC(=O)c2cccnc2)c(=O)n(-c2ccccc2)n1C,train,5
Cc1c(NC(c2nnc(-c3ccc(C#N)cc3)o2)C(C)O)ccc(C#N)c1Cl,train,7
Cc1c(NC=O)c(=O)n(-c2ccccc2)n1C,train,38
Cc1c(Nc2ncc(O)cc2C(=O)O)cccc1C(F)(F)F,val,4
Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F,train,46
Cc1c(O)[nH]c(CC(C)C)c(O)n(C)c(Cc2ccccc2)c(O)ncc(=O)n1C,train,16
Cc1c(O)[nH]c2ccccc12,train,29
Cc1c(O)c(=O)ccn1C,train,18
Cc1c(O)c(=O)ccn1C(CO)Cc1ccccc1,train,5
Cc1c(O)c(=O)n(-c2ccccc2)n1C,test,17
Cc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2,train,2
Cc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)c(O)c(O)c(C=O)c1O2,train,1
Cc1c(O)c(C(=O)O)c(O)c2c1C(C)C(C)OC2=O,train,15
Cc1c(O)c(C(=O)O)c(O)c2c1C(C)C(C)OC2O,test,4
Cc1c(O)c(C)c2c(c1O)C(=O)C(Cc1ccc3c(c1)OCO3)CO2,test,41
Cc1c(O)c(C)c2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,train,72
Cc1c(O)c(C)c2occ(Cc3ccc4c(c3)OCO4)c(=O)c2c1O,test,47
Cc1c(O)c(C=O)c(O)c2c1OCC(Cc1ccc3c(c1)OCO3)C2=O,train,19
Cc1c(O)c(Cl)c(C)c2c1OC(=O)c1c(C)c(Cl)c(O)c(C)c1O2,val,1
Cc1c(O)c(Cl)c(C)c2c1OC(=O)c1c(C)c(Cl)c(O)c(C=O)c1O2,train,1
Cc1c(O)c(O)c(O)c(C=O)c1-c1cc2c(C=O)c(C)c(O)c(O)c2o1,train,1
Cc1c(O)c(O)c(O)c2c1C(=O)N(C(CC(C)C)C(=O)O)C2,train,1
Cc1c(O)c(O)c(O)c2c1CN(C(CC(C)C)C(=O)O)C2=O,train,1
Cc1c(O)c(O)cc2c1C=CC1C2(C)CCC2(C)C3CC(C)(C(=O)O)CCC3(C)CCC12C,train,1
Cc1c(O)c(O)cc2oc3cc(O)cc(O)c3c(=O)c12,train,10
Cc1c(O)c2c(=O)n(C3CC3)c(=O)n(-c3ccc(I)cc3F)c2n(C)c1=O,train,5
Cc1c(O)c2c(c(C(=O)C=Cc3ccccc3)c1O)OC(C)(C)C=C2,train,2
Cc1c(O)c2c(oc1=O)C(C)(O)C(C)OC2,train,11
Cc1c(O)cc(C(C)C)c(O)c1-c1c(C)c(O)cc(C(C)C)c1O,train,2
Cc1c(O)cc(C(C)C)oc1=O,test,2
Cc1c(O)cc(C=CCCCCCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)c(O)c1C,train,4
Cc1c(O)cc(CC(O)C(C)C(O)C(C)C)oc1=O,train,12
Cc1c(O)cc(O)c(C)c1C(=O)O,val,1
Cc1c(O)cc(O)c2c1C(=O)OCC(NC(=O)C1C(O)CCN1C(=O)C(N)CO)C(=O)NC(C(=O)NC(C)C(=O)O)CSC2,train,4
Cc1c(O)cc(O)c2c1OC(c1ccc(O)cc1)CC2=O,train,20
Cc1c(O)cc(O)cc1C(=O)O,train,1
Cc1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O,val,3
Cc1c(O)cc2c(c1C)OC(C)(CCC(=O)O)CC2,val,10
Cc1c(O)cc2c(c1C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2,test,1
Cc1c(O)cc2c(c1O)C(=O)C(O)C(c1cc(O)c(O)c(O)c1)O2,train,17
Cc1c(O)cc2c(c1O)C(=O)C(O)C(c1ccc(O)c(O)c1)O2,train,11
Cc1c(O)cc2c(c1O)C(=O)CC(c1ccc(O)cc1)O2,test,1
Cc1c(O)cc2c(c1O)C(=O)OC2,train,1
Cc1c(O)cc2c(c1O)C(=O)c1ccccc1C2=O,train,17
Cc1c(O)cc2c(c1O)COC1(O)CCCOC21,train,1
Cc1c(O)cc2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1O,train,29
Cc1c(O)cccc1C(=O)NC(CSc1ccccc1)C(O)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C,train,25
Cc1c(OC(C)C(=O)NC(Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCC3,train,1
Cc1c(OC(C)C(=O)NC(Cc2ccccc2)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3,train,7
Cc1c(OC(C)C(=O)NCCCn2ccnc2)ccc2c3c(c(=O)oc12)CCCC3,train,16
Cc1c(OCC(=O)NC(CC(C)C)C(=O)NCCCC(=O)O)ccc2c3c(c(=O)oc12)CCCC3,train,8
Cc1c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCC3,train,7
Cc1c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)ccc2c3c(c(=O)oc12)CCCC3,train,9
Cc1c(OCC(=O)NC(Cc2ccccc2)C(=O)NCCC(=O)O)ccc2c3c(c(=O)oc12)CCC3,train,10
Cc1c(OCC(=O)OC2CCC3(C)C(=CCC4C3CCC3(C)C(C(C)CCCC(C)C)CCC43)C2)ccc2c3c(c(=O)oc12)CCCC3,train,55
Cc1c(OCC(F)(F)F)ccnc1CO,train,1
Cc1c(OCC(F)(F)F)ccnc1CS(=O)(=O)c1nc2ccccc2[nH]1,train,1
Cc1c(OCC(F)(F)F)ccnc1CS(=O)CO,train,1
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1,train,31
Cc1c(OCC(F)(F)F)ccnc1CS(C)=O,test,1
Cc1c(OCC2=NCCN2)ccc(Cl)c1NS(C)(=O)=O,train,8
Cc1c(OCc2cccc(-c3ccc(C(=O)O)cc3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2,train,4
Cc1c(Sc2nc3ccccc3s2)c(=O)[nH]c2cc3c(cc12)OCO3,val,10
Cc1c2c(c(O)c3c(O)cccc13)C(=O)OC2C1C(O)C(=O)C(C(N)=O)C(=O)C1N(C)C,train,4
Cc1c2c(c3n1CCOC3C)C(=O)c1cccc(O)c1C2=O,train,2
Cc1c2c(nn1-c1ccc(SCc3ccc(Cl)cc3)nn1)CCC2,train,5
Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13,test,7
Cc1c2cc(c(C(=O)O)c1C)OC1OC(C(O)C(O)C1O)C(O)C(O)C1OC(O2)C(O)C(O)C1O,train,12
Cc1c2cc[nH]cc2c(C)c2c1nc1ccccc12,test,27
Cc1c2ccccc2c(C)c2ccccc12,train,2
Cc1c[nH]c(-c2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3F)c3c2C(=O)NC3)n1,test,13
Cc1c[nH]c(-c2cnc(NCCNc3ccc(C#N)cn3)nc2-c2ccc(Cl)cc2Cl)n1,train,23
Cc1c[nH]c(=Cc2c(O)[nH]c3ccccc23)c1=CCC(=O)O,train,10
Cc1c[nH]c(=O)[nH]c1=O,val,59
Cc1c[nH]c(=O)nc1N,train,44
Cc1c[nH]c(C)c1C(=O)OC(C)C1=CCC23OCCN(C)CC12CC(O)C12OC4(O)CCC1(C)C(CC=C32)C4,train,1
Cc1c[nH]c(CCNC(=O)c2cc(-c3ccc(Cl)cc3)cs2)n1,test,1
Cc1c[nH]c2ccccc12,train,13
Cc1c[nH]c2nccc(Oc3c(F)cc(Nc4cc(Cl)nc(N)n4)cc3F)c12,train,10
Cc1c[nH]c2ncnc(-c3ccc(NC(=O)N(CCO)c4ccccc4)cc3)c12,train,1
Cc1c[nH]c2ncnc(N3CCC(CN)(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12,test,9
Cc1cc(-c2c(C)sc(C)c2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)[nH]n1,train,13
Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N,train,9
Cc1cc(-c2cc(C)c(NCCCS(=O)(=O)O)c(C)c2)cc(C)c1N,train,3
Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12,train,13
Cc1cc(-c2cc(OC(=O)c3ccccc3)ccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12,train,5
Cc1cc(-c2ccc(C=C3SC(=Nc4ccc(Cl)c(C(=O)O)c4)NC3=O)o2)c([N+](=O)[O-])cc1C,train,1
Cc1cc(-c2ccc(CC(=O)Nc3ccc(-c4cccnc4)cc3)cc2)ccn1,test,10
Cc1cc(-c2ccc(N)c(C)c2)ccc1N,train,8
Cc1cc(-c2ccc(S(=O)(=O)N3CCC(C(=O)N4CCCC4)CC3)o2)[nH]n1,val,8
Cc1cc(-c2ccc3c(c2)CCC3N2CC3(CCN(C(=O)Cc4cn5cc(C)sc5n4)CC3)C2)ncn1,val,5
Cc1cc(-c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2)cn(C)c1=O,train,6
Cc1cc(-c2ccccc2)nc2oc3c(SCC(N)=O)ncnc3c12,train,5
Cc1cc(-c2ccccc2)nnc1C(=O)N1CCN(c2ncccn2)CC1,train,5
Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,val,4
Cc1cc(-c2ccnc(Cl)n2)ccc1CNC(=O)OC(C)(C)C,train,5
Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1,train,6
Cc1cc(-c2ccncc2)c(C#N)c(SCC(=O)n2nc(C)cc2C)n1,test,5
Cc1cc(-c2ccncc2)nn1CCNC(=O)CN(C)S(C)(=O)=O,train,17
Cc1cc(-c2nc(-c3ccc(F)cc3)no2)c(C)n1CC(=O)N1CCCC(C)C1,train,4
Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1ccnc(N2CCN(C3CC3)CC2)c1,train,7
Cc1cc(-c2nc(CN3CCNCC3)no2)cc2c1C(=O)N(Cc1ccc(OC(F)(F)F)cc1)C2,val,5
Cc1cc(-c2ncc(-c3cccnc3)cc2C=Cc2ccccc2)cnc1-c1cccnc1,train,5
Cc1cc(-c2ncc(CC(=O)Nc3ccc(-c4cnccn4)cn3)cc2C)ccn1,test,12
Cc1cc(-c2ncc(CNC(=O)c3ccc4c(c3)[nH]c3ccccc34)cc2F)ccn1,val,12
Cc1cc(-c2nn3c(C(C)C)nnc3s2)c2ccccc2n1,test,4
Cc1cc(-c2nn3c(CN4CCOCC4)nnc3s2)no1,train,1
Cc1cc(-c2nnc(N)nc2-c2ccc(F)cc2)cc(Cl)n1,train,5
Cc1cc(-c2nnc(NC(=O)Cc3ccc(C)c(C)c3)o2)n(C)n1,train,10
Cc1cc(-c2nncc3c(C(C)(C)C)c(OCc4ncnn4C)nn23)no1,train,8
Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1,train,2
Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(SC(F)(F)F)cc1,train,3
Cc1cc(-n2c(=O)ccc3cnc4[nH]ccc4c32)ccc1F,train,3
Cc1cc(-n2c(O)c3c(c2O)CC(c2ccccc2)CC3)no1,train,5
Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N,train,13
Cc1cc(-n2nc(Cc3cc(F)cc(C(F)(F)F)c3)nc2C)ccc1C(N)=O,train,6
Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1,train,5
Cc1cc(=O)[nH]c(-n2nc(C)cc2C)n1,train,1
Cc1cc(=O)[nH]c(=O)n1COCCOc1ccc(Cl)cc1,train,2
Cc1cc(=O)[nH]c(=S)[nH]1,test,4
Cc1cc(=O)[nH]c(C(C)C)n1,train,15
Cc1cc(=O)[nH]c(N2CCN(Cc3ccccc3)CC2)n1,train,4
Cc1cc(=O)[nH]c(SCC(=O)Nc2cccc(C)c2C)n1,val,5
Cc1cc(=O)[nH]c(SCC(=O)c2cccc3ccccc23)n1,train,10
Cc1cc(=O)[nH]c2c(C)cc(S(=O)(=O)N3CCc4ccccc4C3)cc12,train,8
Cc1cc(=O)[nH]c2c1C(=O)c1ccccc1C2=O,test,1
Cc1cc(=O)[nH]c2c1NC(=O)c1cccnc1N2C1CC1,test,12
Cc1cc(=O)[nH]c2ccc(S(=O)(=O)N(C)CC34CC5CC(CC(C5)C3)C4)cc12,train,4
Cc1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCc4ccccc43)cc12,train,4
Cc1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCN(C(=O)c4ccco4)CC3)cc12,train,6
Cc1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)cc12,train,4
Cc1cc(=O)[nH]c2ccc(S(=O)(=O)Nc3ccc4c(c3)OCO4)cc12,train,4
Cc1cc(=O)c(C)c(O)o1,val,8
Cc1cc(=O)c(Cc2c(O)cc(C)oc2=O)c(O)o1,train,27
Cc1cc(=O)c(OCC(=O)N2CCCN(S(=O)(=O)N3CCCC3)CC2)cn1C,train,7
Cc1cc(=O)c(OCC(=O)Nc2ccc3[nH]c(C(C)C)nc3c2)co1,train,17
Cc1cc(=O)c(OCC(=O)Nc2ccccc2-c2nnn(C)n2)cn1C,train,11
Cc1cc(=O)c2c(CC(=O)CC(O)CC(=O)O)cccc2o1,train,9
Cc1cc(=O)c2c(O)c(C)c(O)c(C)c2o1,train,6
Cc1cc(=O)c2c(O)c(C)c(O)c(Cl)c2o1,train,5
Cc1cc(=O)c2c(O)c(C)c(O)cc2o1,train,6
Cc1cc(=O)c2c(O)c3c(=O)cc(O)c4c3c3c(cc(O)c1c23)C(C)(C)C=4O,train,1
Cc1cc(=O)c2c(O)c3c(O)cc(O)c4c5c(O)cc(=O)c6c(O)c7c(O)cc(C)cc7c(c65)c(c2c1)c34,train,50
Cc1cc(=O)c2c(O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c65)c78,val,104
Cc1cc(=O)c2c(O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(CO)c8c1c2c(c34)c(c65)c78,train,62
Cc1cc(=O)c2c(O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(CO)cc7c(c65)c(c2c1)c34,test,13
Cc1cc(=O)c2c(O)c3c(cc2o1)C(=O)C(=O)CC3=O,train,6
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C(C)(C)O)C3,train,21
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C(C)(C)OC1OC(CO)C(O)C(O)C1O)C3,train,82
Cc1cc(=O)c2c(O)c3c(cc2o1)OC(C)(C)C(OC1OC(CO)C(O)C(O)C1O)C3,train,86
Cc1cc(=O)c2c(O)cc(O)c(C)c2o1,train,4
Cc1cc(=O)c2c(O)cc(O)c(C3OC(CO)C(O)C(O)C3O)c2o1,train,2
Cc1cc(=O)c2c(O)cc(O)cc2o1,train,8
Cc1cc(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3O)cc2o1,train,12
Cc1cc(=O)c2c(O)cc(OC3OC(COC(=O)C4=CCC(C(C)(C)O)CC4)C(O)C(O)C3O)cc2o1,val,11
Cc1cc(=O)c2c(O)cc(OCC3CS3)cc2o1,train,4
Cc1cc(=O)c2c(O)cc3cc4c(c(O)c3c2o1)C(=O)C=C4,train,1
Cc1cc(=O)c2c(cc(O)c3c4c(O)cccc4c(=O)c32)c1=O,train,1
Cc1cc(=O)c2c(o1)-c1c(cc(O)c(O)c1C(=O)O)OC2,val,10
Cc1cc(=O)cc(-c2ccccc2)o1,train,2
Cc1cc(=O)cc(O)n1CCCC(=O)N1CCCC1c1nc2ccccc2n1C(C)C,train,12
Cc1cc(=O)cc(O)o1,train,28
Cc1cc(=O)n(-c2ccc(C(=O)O)cc2)[nH]1,train,6
Cc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1,train,3
Cc1cc(=O)n(-c2cccc(S(=O)(=O)O)c2)[nH]1,train,3
Cc1cc(=O)n(-c2ccccc2)[nH]1,train,11
Cc1cc(=O)n(-c2ccccc2)n1C,train,100
Cc1cc(=O)n(-c2nc(-c3ccc(I)cc3)cs2)[nH]1,train,9
Cc1cc(=O)n(C)c(=O)n1Cc1ccccc1C#N,train,5
Cc1cc(=O)n(C)c(=O)n1Cc1ccccc1C(=O)O,test,3
Cc1cc(=O)n(C)c2ccccc12,train,3
Cc1cc(=O)n(C2CCCC2)c2nc(NCc3cnccn3)ncc12,train,4
Cc1cc(=O)n(CC(=O)N(C)c2ccccc2)c(N2CCOCC2)n1,train,6
Cc1cc(=O)n(CC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c2ccccc12,val,9
Cc1cc(=O)n(CCCCBr)cn1,train,15
Cc1cc(=O)n2c3c(cccc13)CCC2,val,3
Cc1cc(=O)n2ncnc2n1CC(=O)NN=Cc1cccs1,train,14
Cc1cc(=O)oc2c(C)c(O)ccc12,train,5
Cc1cc(=O)oc2c(C)c(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,train,1
Cc1cc(=O)oc2c(C)c(OCc3n[nH]c(=S)o3)ccc12,train,9
Cc1cc(=O)oc2c(CN(CC(=O)O)CC(=O)O)c(O)ccc12,train,9
Cc1cc(=O)oc2c(CN3CCCCC3C)c(O)ccc12,train,50
Cc1cc(=O)oc2c(CNC(CC(C)C)C(=O)O)c(O)ccc12,train,1
Cc1cc(=O)oc2c(O)c(O)ccc12,test,84
Cc1cc(=O)oc2c1c(C)nn2-c1cc(Cl)ccc1Cl,train,5
Cc1cc(=O)oc2c1ccc1occ(Nc3cccc([N+](=O)[O-])c3)c12,train,6
Cc1cc(=O)oc2c3c(cc(OCC(=O)N4CCN(C)CC4)c12)OC(C)(C)CC3,train,7
Cc1cc(=O)oc2c3c(cc(OCC(=O)NC(Cc4ccccc4)C(=O)O)c12)OC(C)(C)CC3,test,9
Cc1cc(=O)oc2c3c(cc(OCC(=O)Nc4cccnc4)c12)OC(C)(C)CC3,test,1
Cc1cc(=O)oc2cc(Cl)c(OCc3ccccc3)cc12,train,2
Cc1cc(=O)oc2cc(N(C)C)ccc12,val,10
Cc1cc(=O)oc2cc(N)ccc12,train,22
Cc1cc(=O)oc2cc(NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(C)NC(=O)OCc3ccccc3)ccc12,train,16
Cc1cc(=O)oc2cc(NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)C(CC(C)C)NC(=O)OC(C)(C)C)ccc12,train,13
Cc1cc(=O)oc2cc(NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)OCc3ccccc3)ccc12,train,8
Cc1cc(=O)oc2cc(NC(=O)C3CCCN3C(=O)CN)ccc12,train,9
Cc1cc(=O)oc2cc(NC(=O)c3cc4ncc(Br)cn4n3)ccc12,train,6
Cc1cc(=O)oc2cc(O)c(O)cc12,test,73
Cc1cc(=O)oc2cc(O)cc(O)c12,train,48
Cc1cc(=O)oc2cc(O)ccc12,train,71
Cc1cc(=O)oc2cc(OC(=O)c3ccc(C(C)(C)C)cc3)ccc12,train,6
Cc1cc(=O)oc2cc(OC(=O)c3cccc(Cl)c3)ccc12,train,4
Cc1cc(=O)oc2cc(OC(=O)c3ccccc3)ccc12,train,1
Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccc(O)cc34)C(=O)O)ccc12,train,7
Cc1cc(=O)oc2cc(OC(C)C(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc12,train,7
Cc1cc(=O)oc2cc(OC(C)C(=O)O)ccc12,test,3
Cc1cc(=O)oc2cc(OC(C)C)c(CCC(=O)NCCc3c[nH]c4ccccc34)cc12,train,15
Cc1cc(=O)oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)ccc12,train,17
Cc1cc(=O)oc2cc(OC3OC(C)C(O)C(O)C3O)ccc12,train,2
Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12,train,6
Cc1cc(=O)oc2cc(OCC(=O)N3CCC4(O)CCCCC4C3)c(Cl)cc12,val,1
Cc1cc(=O)oc2cc(OCC(=O)Oc3ccc(Cl)c(Cl)c3)ccc12,train,2
Cc1cc(=O)oc2cc(OCc3ccccc3F)ccc12,train,6
Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12,train,6
Cc1cc(=O)oc2cc(OS(=O)(=O)O)ccc12,train,1
Cc1cc(=O)oc2ccc(O)cc12,train,10
Cc1cc(=O)oc2ccc(OC(=O)c3ccccc3Br)cc12,train,5
Cc1cc(=O)oc2ccccc12,train,1
Cc1cc(Br)c(O)c2ncccc12,train,4
Cc1cc(Br)c(S(=O)(=O)Nc2ccncc2)cc1C,val,5
Cc1cc(Br)c2nc(N3CCOCC3)cc(=O)n2c1,train,5
Cc1cc(Br)cc(C)c1NC(=O)Cn1nc(-c2ccccc2)oc1=S,train,10
Cc1cc(Br)cc(C)c1OCC(=O)NN=Cc1c(C)n(C)c2ccccc12,train,5
Cc1cc(Br)ccc1NC(=O)C1CCN(C(=O)c2cccn2-c2cccnc2)CC1,train,13
Cc1cc(Br)ccc1NC(=O)CCl,val,2
Cc1cc(Br)ccc1OCC(=O)NNC(=O)c1ccc(NC(=O)C2CC2)cc1,test,5
Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br,train,10
Cc1cc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)C2c2ccncc2)ccc1OCc1ccccc1,train,9
Cc1cc(C(=O)CN2CCCC2)c(C)n1-c1ccc(F)cc1,train,2
Cc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(Cl)cc1,train,4
Cc1cc(C(=O)N(C)C(CN2CC(O)C2)C(C)C)ccc1F,train,4
Cc1cc(C(=O)N(Cc2cc(C3CC3)n(C)n2)Cc2ccco2)no1,train,5
Cc1cc(C(=O)N2CC(C(=O)Nc3ccc(F)c(Cl)c3)C2)no1,train,7
Cc1cc(C(=O)N2CCC(O)(c3ccccc3)C(N3CCCC3)C2)[nH]n1,train,9
Cc1cc(C(=O)N2CCC(c3nc(C(=O)N4CCSCC4)c(C)o3)CC2)no1,train,4
Cc1cc(C(=O)N2CCCCC2)c2c(=O)n(Cc3nc(-c4cccs4)oc3C)c(=O)n(C)c2n1,train,5
Cc1cc(C(=O)N2CCCCc3ccccc32)ccc1CNC(=O)N1CCCC1C(=O)N(C)C,train,5
Cc1cc(C(=O)N2CCN(C)CC2)nn1CC(=O)NCC(C)C,train,4
Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1CCCC1C(=S)N(C)C,train,13
Cc1cc(C(=O)NC(C)(C)C)cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)n1,train,8
Cc1cc(C(=O)NC(CCC(=O)O)C(=O)O)sc1CCC1CNc2[nH]c(N)nc(=O)c2C1,train,7
Cc1cc(C(=O)NC(Cc2ccccc2)C(=O)O)c(C)o1,train,3
Cc1cc(C(=O)NCC(O)c2ccc(-c3cccs3)s2)c(C)o1,val,7
Cc1cc(C(=O)NCCCSC2CCCCC2)n(-c2ccccc2)n1,val,5
Cc1cc(C(=O)NCCN2CCN(S(C)(=O)=O)CC2)no1,train,4
Cc1cc(C(=O)NCCc2c(C)[nH]c3ccccc23)ccc1[N+](=O)[O-],train,6
Cc1cc(C(=O)NN=Cc2cc(Br)ccc2OC(=O)c2ccco2)[nH]n1,train,10
Cc1cc(C(=O)NN=Cc2coc3c(Cl)cc(Cl)cc3c2=O)cs1,train,5
Cc1cc(C(=O)NNCc2ccccc2)no1,train,3
Cc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)n(C)c1=O,train,10
Cc1cc(C(=O)Nc2cc(Nc3ccc4c(C=Cc5ccccn5)[nH]nc4c3)ccc2F)n(C)n1,train,8
Cc1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)no1,train,1
Cc1cc(C(=O)Nc2cccc(-c3cc[nH]n3)c2)nc(C2CC2)n1,val,16
Cc1cc(C(=O)Nc2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)on1,train,18
Cc1cc(C(=O)Nc2cnn(Cc3ccc(Cl)cc3Cl)c2)no1,test,1
Cc1cc(C(=O)Nc2nc3c(s2)CNCC3)no1,val,5
Cc1cc(C(=O)Nc2nc3cccc(Cl)c3n2C2CCCCN(C(=O)C=CCN(C)C)C2)ccn1,train,10
Cc1cc(C(=O)Nc2nn(C)c3c2CC(C)C(=O)N3)c(C)o1,train,10
Cc1cc(C(=O)O)cc(=O)[nH]1,test,18
Cc1cc(C(=O)O)ccc1-c1ccc(C=NNC(=S)NCc2ccccc2)o1,train,10
Cc1cc(C(=O)O)ccc1O,val,9
Cc1cc(C(=O)O)nc2ccccc12,train,4
Cc1cc(C(=O)OCC(O)CO)n(O)c1,train,2
Cc1cc(C(=O)Oc2c(C)cc(C(=O)O)c(O)c2C)c(O)c(C)c1O,train,6
Cc1cc(C(=O)c2ccccc2)ccc1OC(=O)CN1C(=O)c2ccccc2C1=O,train,3
Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(Cl)ccc1O,train,6
Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,train,5
Cc1cc(C(C(=O)N2CC(O)CC2C(=O)NC(CC(=O)O)c2ccccc2)C(C)C)on1,train,15
Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,train,64
Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,train,16
Cc1cc(C(C)(C)C)c(O)c(C)c1Cn1c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c1=O,val,4
Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,train,9
Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CC(=O)Nc2ccccc21,train,9
Cc1cc(C(C)Nc2ccccc2)c2nc(N3CCOCC3)cc(=O)n2c1,train,5
Cc1cc(C(C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1,train,10
Cc1cc(C(C)Nc2nccc(N3C(=O)OCC3C(C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1,train,10
Cc1cc(C(C=Nc2ccc(Cl)cc2)C(=O)Nc2ccc(Cl)cc2)on1,train,10
Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O,train,20
Cc1cc(C(F)(F)F)c2c(N)c(C(=O)N3CCCC3C(=O)O)sc2n1,test,6
Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccc(F)cc3F)c(N)c12,train,5
Cc1cc(C(F)(F)F)nc2sc(C(=O)c3ccc4c(c3)OCO4)c(N)c12,test,2
Cc1cc(C(F)(F)F)nn1CC(=O)Nc1sc2c(c1C#N)CCC(C(C)(C)C)C2,test,9
Cc1cc(C(F)(F)F)nn1CCC(=O)Nc1nccs1,test,10
Cc1cc(C(F)F)nc2sc(C(=O)Nc3ccc4c(c3)OCO4)c(N)c12,train,10
Cc1cc(C(F)F)nn1CC(=O)Nc1ncc(Br)s1,train,10
Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(-n2ccnc2)cc1,train,5
Cc1cc(C)[nH]c(=NC(=NC(=O)Nc2ccccc2)NC2CCCC2)n1,test,5
Cc1cc(C)c(-c2[nH]nc(C)c2C)cc1C(=O)N1CC(c2ccc(C#N)cc2)C1,test,20
Cc1cc(C)c(-c2c(O)c3c(n(C)c2=O)CC(C)(C)CC3=O)c(C)c1,train,4
Cc1cc(C)c(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,train,10
Cc1cc(C)c(-c2nnc(NC(=O)C(C)(C)C)s2)c(C)c1,train,8
Cc1cc(C)c(-c2noc(C)n2)c(NC(=O)C2CCCCC2)n1,train,5
Cc1cc(C)c(-n2c(=O)[nH]c(O)c(C3NCCc4ccccc43)c2=O)c(C)c1,train,28
Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2nccs2)c(C)c1,test,8
Cc1cc(C)c(C(=O)CSc2nnc(-c3ccc(Cl)cc3Cl)n2N)c(C)c1,train,15
Cc1cc(C)c(C(=O)Cn2cccc(-c3nc(C4CC4)no3)c2=O)cc1C,train,5
Cc1cc(C)c(C(=O)N2CC(S(=O)(=O)c3nncn3C)C2)c(C)c1,train,5
Cc1cc(C)c(C(=O)N2CCC(CC(=O)NC(c3cccs3)C(C)C)CC2)[nH]1,train,14
Cc1cc(C)c(C(=O)N2CCC(O)(c3ccc(Cl)cc3)CC2)c(=O)[nH]1,train,4
Cc1cc(C)c(C(=O)NCC(=O)O)c(C)c1,val,3
Cc1cc(C)c(C(=O)NCCn2c(=O)c(=O)[nH]c3ccccc32)c(=O)[nH]1,train,9
Cc1cc(C)c(C(=O)O)c(C)c1,test,2
Cc1cc(C)c(C(=O)O)c(N)n1,train,4
Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1,train,5
Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1,train,17
Cc1cc(C)c(C)c(OCC(O)CN2CCCCC2C)c1,train,6
Cc1cc(C)c(C)c(S(=O)(=O)N2CCc3ncncc3C2)c1C,train,5
Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1C,train,9
Cc1cc(C)c(C)c(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)c1C,train,7
Cc1cc(C)c(C)c(S(=O)(=O)NCCN(CCO)S(=O)(=O)c2c(C)c(C)cc(C)c2C)c1C,train,11
Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)NCc3ccccn3)cc2)c1C,train,11
Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1,train,8
Cc1cc(C)c(C2=NOC3C4CCC(C4)C23)c(C)c1,train,4
Cc1cc(C)c(C=CC(=O)c2ccccc2)c(C)c1,train,4
Cc1cc(C)c(C=O)c(C)c1,val,1
Cc1cc(C)c(CN2CCc3c(Cl)cc(-c4c(C)noc4C)c(Cl)c3C2=O)c(=O)[nH]1,test,2
Cc1cc(C)c(CNC(=O)C2CCN(c3cnc(N4CCSCC4)nc3)CC2)c(C)c1,train,4
Cc1cc(C)c(CNC(=O)c2c(C)cn(Cc3ccc(C(F)(F)F)cc3)c2C)c(=O)[nH]1,test,5
Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2cnn3C2CCCC2)c(=O)[nH]1,train,3
Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C)CC4)nc3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1,val,14
Cc1cc(C)c(CNC(=O)c2cc(Cl)c3c(c2C)OC(C)(C2CCC(N(C)C)CC2)O3)c(=O)[nH]1,train,4
Cc1cc(C)c(N(CC(O)COc2ccc(Cl)cc2)S(C)(=O)=O)c(C)c1,train,1
Cc1cc(C)c(N)cc1C,train,2
Cc1cc(C)c(N2CCN(S(=O)(=O)N(C)C)CC2)c(C)c1,train,5
Cc1cc(C)c(NC(=O)C2CC3CCC2C3)c(C)c1,test,5
Cc1cc(C)c(NC(=O)C2CCCN2CCC(C)C)c(C)c1,val,5
Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br,val,10
Cc1cc(C)c(NC(=O)Cc2sc(Nc3ccc(C)c(C)c3)nc2O)c(C)c1,test,10
Cc1cc(C)c(NC(=O)Cn2c(=O)cc(C(=O)N3CCCCC3)c3ccccc32)c(C)c1,train,7
Cc1cc(C)c(NC(=O)Cn2c(=O)cc(C(=O)N3CCOCC3)c3ccccc32)c(C)c1,train,7
Cc1cc(C)c(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c(C)c1,train,7
Cc1cc(C)c(NC(=O)Cn2c(=O)cc(C(=O)NCc3ccccc3)c3ccccc32)c(C)c1,train,8
Cc1cc(C)c(NC(=O)N(Cc2ccc3c(c2)Cc2ccccc2-3)C2CCCCCC2)c(C)c1,train,5
Cc1cc(C)c(NC(=O)c2ccc(-n3cccn3)nc2)c(C)c1,train,10
Cc1cc(C)c(Nc2ccnc(Nc3ccc(C#N)cc3)n2)c(C)c1,train,7
Cc1cc(C)c(O)c(C(=O)CC2CC(=O)NC(=O)C2)c1,train,18
Cc1cc(C)c(OCC(O)CN2CCN(CC(O)COc3c(C)cc(C)cc3C)CC2)c(C)c1,train,4
Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1,train,1
Cc1cc(C)c(S(=O)(=O)NCC2(O)CCCc3sccc32)cc1C,train,5
Cc1cc(C)c(S(=O)(=O)NCc2cn3ccsc3n2)c(C)c1,test,3
Cc1cc(C)c(S(=O)(=O)Nc2c(C)nc(N(C)C)nc2C)cc1C,train,7
Cc1cc(C)c(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c(C)c1,train,5
Cc1cc(C)c(S(=O)(=O)O)cc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O,train,3
Cc1cc(C)c(S(=O)(=O)c2nnn3c2nc(NCC2CCCO2)c2ccccc23)c(C)c1,train,15
Cc1cc(C)c(S(=O)(=O)n2cc(C)cc2C)c(C)c1,test,5
Cc1cc(C)c2[nH]c(=O)c(-c3[nH]cnc3-c3ccccc3)cc2c1,train,8
Cc1cc(C)c2[nH]c(=O)cc(C)c2c1,train,3
Cc1cc(C)c2c(=O)c(-c3ccccc3)c(O)[nH]c2c1,train,5
Cc1cc(C)c2c(=O)c(Cc3ccccc3)c(O)[nH]c2c1,train,4
Cc1cc(C)c2c(=O)cc(C(=O)NCC(c3cccs3)N3CCCCCC3)oc2c1,train,12
Cc1cc(C)c2c(CN3CCC(N4CCCCC4)CC3)cc(=O)oc2c1,val,3
Cc1cc(C)c2c(CN3CCC4(CC3)OCCO4)cc(=O)oc2c1,train,3
Cc1cc(C)c2c(CN3CCN(C(=O)c4ccco4)CC3)cc(=O)oc2c1,train,3
Cc1cc(C)c2c(CN3CCN(C4CCCCC4)CC3)cc(=O)oc2c1,train,4
Cc1cc(C)c2c(CN3CCN(c4cc(Cl)ccc4C)CC3)cc(=O)oc2c1,train,3
Cc1cc(C)c2c(CN3CCN(c4cccc(C)c4C)CC3)cc(=O)oc2c1,train,3
Cc1cc(C)c2c(CN3CCN(c4ccccn4)CC3)cc(=O)oc2c1,test,2
Cc1cc(C)c2c(CN3CCc4ccccc4C3)cc(=O)oc2c1,train,3
Cc1cc(C)c2c(N)c(C(=O)N3CCCC3C(=O)O)sc2n1,train,4
Cc1cc(C)c2c(N)c(C(=O)NN3CC(=O)N(c4ccccc4F)CC3=O)sc2n1,test,9
Cc1cc(C)c2c(N3CCCC3)nc(C(=O)N(C)Cc3ccccc3)nc2n1,train,4
Cc1cc(C)c2c(c1)C(N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2CC1CCC(C(=O)O)CC1,train,4
Cc1cc(C)c2c(c1)C1(NC(CCC(N)=O)c3c1c(O)n(CCc1ccccc1)c3O)C(=O)N2,train,55
Cc1cc(C)c2c(c1)OC(N)(C(Cl)(Cl)Cl)CC2=O,train,2
Cc1cc(C)c2c(n1)oc1c(N3CCN(Cc4ccc(Cl)cc4)CC3)ncnc12,train,6
Cc1cc(C)c2c(n1)sc1c(=O)n(-c3cccc(C(F)(F)F)c3)nnc12,train,5
Cc1cc(C)c2c3c(oc2n1)C(=O)N(c1cccc(Cl)c1)CC(=O)N3,train,10
Cc1cc(C)c2cc(C(=O)NC3CCCCCCC3)[nH]c2c1,test,3
Cc1cc(C)c2ccc(N3CCC(C(=O)NC(C)(C)C)C3)nc2n1,train,5
Cc1cc(C)c2ccc(NC(=O)c3ccc(Cl)cc3Cl)nc2n1,train,5
Cc1cc(C)c2nc(N(CCCn3ccnc3)C(=O)C3COc4ccccc4O3)sc2c1,train,5
Cc1cc(C)c2nc(NC(=O)CN3CCCCCC3)sc2c1,train,5
Cc1cc(C)c2nc(Nc3nc(=O)c4c([nH]3)CCCC4)nc(C)c2c1,val,5
Cc1cc(C)c2oc(-c3cccc(NC(=S)NC(=O)c4cccnc4)c3)nc2c1,val,9
Cc1cc(C)c2oc(-c3ccccc3C(=O)O)cc(=O)c2c1,train,9
Cc1cc(C)c2oc(=O)cc(O)c2c1,train,5
Cc1cc(C)c2oc(C(=O)N(Cc3ccc(C(C)C)cc3)C3CCS(=O)(=O)C3)cc(=O)c2c1,train,6
Cc1cc(C)c2sc(NC(=O)C3CCCCN3S(C)(=O)=O)nc2c1,train,11
Cc1cc(C)cc(-c2cc3ncnc(-n4ncc(C#N)c4N)c3s2)c1,train,4
Cc1cc(C)cc(-c2nc3n(n2)N=C(c2ccc(Cl)cc2)CS3)c1,train,5
Cc1cc(C)cc(-n2c(O)cc(N3CCN(c4cc(O)n(-c5cc(C)cc(C)c5)c4O)CC3)c2O)c1,train,5
Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2C)CCCO3)C(C)(C)C)c1,train,17
Cc1cc(C)cc(C(=O)NOCCCCCC(O)=NO)c1,val,10
Cc1cc(C)cc(C(O)(c2cc(C)cc(C)c2)C2CCCN2)c1,train,7
Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3F)cc2)c1,test,2
Cc1cc(C)cc(COc2ccc3c(C)c(CCC(=O)O)c(=O)oc3c2C)c1,val,3
Cc1cc(C)cc(N2CCC(NC(=O)c3cccs3)C2=O)c1,val,5
Cc1cc(C)cc(N=C(N)Nc2ccccc2C(F)(F)F)c1,train,14
Cc1cc(C)cc(NC(=O)C2=Cc3ccccc3OC2)c1,train,8
Cc1cc(C)cc(NC(=O)CN2CCC(C(=O)N3CCc4ccccc43)CC2)c1,val,6
Cc1cc(C)cc(NC(=O)Cc2ccc(OC(C)(C)C(=O)O)cc2)c1,train,15
Cc1cc(C)cc(NC(=O)c2cnn3c2N=C(C(=O)O)CC3c2ccc(F)cc2F)c1,val,10
Cc1cc(C)cc(NS(=O)(=O)c2c[nH]c3ncccc23)c1,train,11
Cc1cc(C)cc(Nc2c(-c3ccc(N4CCOCC4)cc3)nc3cnccn23)c1,train,11
Cc1cc(C)cc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,train,4
Cc1cc(C)cc(Nc2nc(NCCO)c3cnn(C)c3n2)c1,train,11
Cc1cc(C)cc(Nc2nc(Nc3ccc(F)c(Cl)c3)nc(N3CCOCC3)n2)c1,train,5
Cc1cc(C)cc(Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)c1,train,7
Cc1cc(C)cc(Nc2nccc(Nc3ccc(C(=O)O)cc3)n2)c1,test,9
Cc1cc(C)cc(OCC(=O)N2CCCCC2CCN2CCOCC2)c1,train,7
Cc1cc(C)cc(OCC(=O)NN=Cc2cnc3ccccc3n2)c1,train,10
Cc1cc(C)cc(OCC(=O)Nc2nonc2NC(=O)COc2cc(C)cc(C)c2)c1,train,11
Cc1cc(C)cc(OCC2CNC(=O)O2)c1,train,11
Cc1cc(C)cc(OCCNS(=O)(=O)c2cccs2)c1,train,1
Cc1cc(C)cc(Oc2ccc(CNC(=O)C(C)N)cc2C)c1,train,5
Cc1cc(C)cc(Oc2ccc(NC(=O)C3C4CC5C(OC(=O)C53)C4Br)cc2)c1,train,6
Cc1cc(C)cc(Oc2nccn3c(=O)n(CC(=O)NC(C)(C)C)nc23)c1,train,6
Cc1cc(C)n(-c2cc(N3CC(C(=O)NCCc4ccc(F)cc4)C3)ncn2)n1,train,12
Cc1cc(C)n(-c2cc(N3CCN(c4cc(C#N)c5ccccc5n4)CC3)nc(C)n2)n1,train,5
Cc1cc(C)n(-c2ccc(=O)n(C3CCN(S(=O)(=O)CCc4ccccc4)CC3)n2)n1,train,5
Cc1cc(C)n(-c2ccc(=O)n(CC3CN(c4ncnc5c4CCC5)C3)n2)n1,train,5
Cc1cc(C)n(-c2ccc(NC(=O)C3CCN(Cc4cnc(C)s4)CC3)cc2)n1,train,1
Cc1cc(C)n(-c2nc(CCNC(=O)c3cccc(N(C)C)c3)cs2)n1,val,4
Cc1cc(C)n(-c2nc(Nc3ccc(Cl)cc3)c3ncn(C)c3n2)n1,train,4
Cc1cc(C)n(-c2nc3ccccc3nc2Nc2ccccc2Cl)n1,test,4
Cc1cc(C)n(-c2nnc(C)n2N=Cc2ccc(Br)cc2)n1,train,3
Cc1cc(C)n(C(CNC(=O)c2cccn(C)c2=O)c2ccsc2)n1,test,7
Cc1cc(C)n(C(CNS(=O)(=O)c2ccc(-c3coc(C)n3)cc2)c2cccs2)n1,train,12
Cc1cc(C)n(CC(C)C(=O)Nc2cc(Cl)ccc2C)n1,val,5
Cc1cc(C)n(CC2CC2)c(=O)c1C(=O)NCCS(=O)(=O)N(C)C,train,10
Cc1cc(C)n(CCC(=O)N2CCCC(OCc3nc(C)no3)C2)n1,test,7
Cc1cc(C)n(CCC(=O)NCc2cccnc2Oc2ccccc2)n1,train,8
Cc1cc(C)n(CCN2CCC3(CC2)OCCc2cc(F)sc23)n1,train,5
Cc1cc(C)n(Cc2ccc(C(=O)Nc3cccc(Br)c3)o2)n1,train,10
Cc1cc(C)n(NC(=S)NC(=O)CC(C)C)c(=O)c1C#N,train,5
Cc1cc(C)n2c(SCc3ccccc3Cl)nnc2n1,train,4
Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCN3CCN(CC=CC(=O)N4CCCC(n5nc(-c6ccc(Oc7ccccc7)cc6)c6c(N)ncnc65)C4)CC3)=[N+]1[B-]2(F)F,train,10
Cc1cc(C)n2nc(C(=O)NCc3cccnc3-c3ccco3)nc2n1,train,5
Cc1cc(C)n2nc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCOCC3)nc2n1,val,1
Cc1cc(C)n2nc(C(=O)Nc3cccc(Cl)c3C)cc2n1,train,5
Cc1cc(C)n2nc(S(=O)(=O)Cc3ccc(Cl)cc3)nc2n1,train,2
Cc1cc(C)nc(-n2nc(C)cc2Nc2ccccc2)n1,train,1
Cc1cc(C)nc(C)c1,train,1
Cc1cc(C)nc(N(C)NC(=S)NC(=O)c2ccccc2)n1,train,16
Cc1cc(C)nc(N2CC3CN(C(=O)c4c(-n5nccn5)cccc4[N+](=O)[O-])CC3C2)n1,train,5
Cc1cc(C)nc(N2CC3CN(C(=O)c4c(F)cccc4-n4nccn4)CC3C2)n1,train,6
Cc1cc(C)nc(N2CCCC(C(=O)Nc3ccccc3OCCN3CCOCC3)C2)n1,train,4
Cc1cc(C)nc(N2CCCC(C(=O)Nc3n[nH]c(CCc4ccccc4)n3)C2)n1,train,5
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC2COC2)n1,train,1
Cc1cc(C)nc(NC(=S)N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1,train,4
Cc1cc(C)nc(NC(=S)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)c1,train,4
Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCCc2ccncc2)n1,train,10
Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCCc2nc3ccccc3n2C)n1,test,5
Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)NCc2nc3ccccc3[nH]2)n1,test,14
Cc1cc(C)nc(NC(Cc2ccccc2)C(=O)Nc2cccc3[nH]ccc23)n1,train,5
Cc1cc(C)nc(NC2=NCCN2C(=O)Nc2ccc(Cl)c(Cl)c2)n1,test,4
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,train,52
Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=S)NC(=O)COc3ccc(Br)cc3Cl)cc2)n1,train,9
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4c(C)nc5sccn45)cs3)cc2)n1,train,9
Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3nc(-c4sc(N)nc4C)cs3)cc2)n1,train,9
Cc1cc(C)nc(Nc2ccc(C(=O)NC(CO)Cc3ccccc3)cc2)n1,train,5
Cc1cc(C)nc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)n1,train,5
Cc1cc(C)nc(Nc2ccccc2)n1,train,24
Cc1cc(C)nc(OC2CCC(NC(=O)CCc3c(C)noc3C)CC2)n1,train,5
Cc1cc(C)nc(OC2CCN(C(=O)N3CCNC3=O)C2)n1,test,5
Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc(OCc4cn(Cc5ccccc5)nn4)c3)s2)n1,train,8
Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1,val,1
Cc1cc(C)nc(SCC(=O)Nc2oc(C)c(C)c2C#N)n1,train,6
Cc1cc(C)nc(SCCS(=O)(=O)c2nc3ccccc3s2)n1,train,5
Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O,test,3
Cc1cc(C2(c3ccc(O)c(C)c3)OS(=O)(=O)c3ccccc32)ccc1O,train,2
Cc1cc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl,train,12
Cc1cc(C2=NOC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)sc1C(=O)NCC(=O)NCC(F)(F)F,train,9
Cc1cc(C2=NOC(c3cc(Cl)c(F)c(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCc1ccc2c(c1)C(C)(C)OB2O,train,2
Cc1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)NCC(=O)NCC(F)(F)F,train,22
Cc1cc(C2CC2)nc(N)n1,train,7
Cc1cc(C2CC2)nc(Nc2ccccc2)n1,train,29
Cc1cc(C2CCCCC2)n(O)c(=O)c1,train,10
Cc1cc(C2CCCN2C)on1,train,4
Cc1cc(C=C(C#N)C(=O)Nc2cccc(Br)c2)c(C)n1-c1ccc(C(=O)O)cc1,train,9
Cc1cc(C=C2CCC(=Cc3cc(C)c(O)c(C)c3)C2=O)cc(C)c1O,train,5
Cc1cc(C=CC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,train,8
Cc1cc(C=NNC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c(C)n1-c1ccccc1F,train,2
Cc1cc(C=NNC(=O)c2ccncc2)c(C)n1-c1sc2c(c1C#N)CCCC2,train,9
Cc1cc(C=c2sc3nc4ccccc4n3c2=O)c(C)n1-c1ccccc1,train,5
Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1,test,11
Cc1cc(CCCC(CC(O)=NO)C(=O)NC(C(=O)NC(C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1,train,11
Cc1cc(CCN2CCN(c3nsc4ccccc34)CC2)cc2c1NC(=O)CC2(C)C,train,6
Cc1cc(CN)cc(C)c1-c1ncn(C)c1-c1ccnc2cc(F)ccc12,train,5
Cc1cc(CN2CCC(COc3ccc(-c4cccc(F)c4)nn3)C2)no1,test,4
Cc1cc(CN2CCN(c3c(Br)cnc4[nH]c(-c5ccc(N6CCN(C)CC6)cc5)nc34)CC2)no1,val,1
Cc1cc(CNC(=O)C(C)Oc2cccc(Cl)c2)ncn1,train,5
Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)ncn2)ccc1F,train,6
Cc1cc(CNC(=O)c2cncc(C(=O)NCc3ccc(F)c(C)c3)c2)ccc1F,train,13
Cc1cc(CNC(CO)C(=O)O)c(OCc2cccc(C#N)c2)cc1OCc1cccc(-c2ccc3c(c2)OCCO3)c1C,train,4
Cc1cc(CO)c(O)c(C(=O)CC2CC(=O)NC(=O)C2)c1,train,7
Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCCC3CO)cc2)c1,train,6
Cc1cc(CSc2ccccc2C(=O)NCCNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])on1,train,17
Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,train,8
Cc1cc(Cc2cc(C)cc(C3(C)CCCCC3)c2O)c(O)c(C2(C)CCCCC2)c1,val,4
Cc1cc(Cc2ccc(N)c(C)c2)ccc1N,train,7
Cc1cc(Cc2cnc(N)nc2N)c2cccnc2c1N(C)C,test,4
Cc1cc(Cl)c(S(=O)(=O)N2CCCC2)cc1OCC(=O)NC1CCCCC1,test,3
Cc1cc(Cl)cc(Cl)c1O,train,1
Cc1cc(Cl)cc(Cl)c1OCC(=O)Nc1[nH]ncc1C#N,train,5
Cc1cc(Cl)ccc1CN(Cc1ccc(Cl)cc1)Cc1ccc([N+](=O)[O-])s1,train,2
Cc1cc(Cl)ccc1N,test,2
Cc1cc(Cl)ccc1N(CC(=O)NN=C1CCCCCC1)S(=O)(=O)c1ccccc1,test,9
Cc1cc(Cl)ccc1N=CN(C)C,test,5
Cc1cc(Cl)ccc1NC(=O)CCc1ccc(S(=O)(=O)NCC(C)C)cc1,train,2
Cc1cc(Cl)ccc1O,train,1
Cc1cc(Cl)ccc1OC(C)C(=O)N1CCCN(C(=O)C(C)Oc2ccc(Cl)cc2C)CC1,test,6
Cc1cc(Cl)ccc1OC(C)C(=O)O,test,10
Cc1cc(Cl)ccc1OCC(=O)O,test,10
Cc1cc(Cl)ccc1OCCCC(=O)O,train,19
Cc1cc(Cl)ccc1OCCCC(O)=NO,val,2
Cc1cc(Cl)ccc1OCCNC(=O)c1cccs1,train,8
Cc1cc(Cn2c(=O)n(Cc3cnc(C)s3)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1,val,12
Cc1cc(Cn2cnc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N(C)C,train,5
Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1,val,9
Cc1cc(F)c(Nc2ncnc3cc(OCc4ccccc4)ccc23)cc1O,train,11
Cc1cc(F)ccc1-c1cc(N2CCC(O)C2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,1
Cc1cc(F)ccc1NC(=O)Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21,train,7
Cc1cc(F)ccc1S(=O)(=O)N1CC(Cn2ccnn2)C1,train,5
Cc1cc(F)cnc1C(=O)N1CCN(S(=O)(=O)C2CC2)CC1,train,5
Cc1cc(F)cnc1C(=O)Nc1nc(C)c(C(=O)N(C)C)s1,train,5
Cc1cc(I)ccc1-n1[nH]c(C(F)(F)F)cc1=O,train,10
Cc1cc(I)ccc1NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1,train,8
Cc1cc(I)ccc1NC(=O)C1CC(O)CN1C(=O)Oc1ccccc1,train,6
Cc1cc(N(C)C)ccc1-c1nc2cc(-c3nc4cc(N5CCN(C)CC5)ccc4[nH]3)ccc2[nH]1,val,8
Cc1cc(N(C)C)ccc1N=Nc1ccccc1,train,1
Cc1cc(N(C)C)nc(NCCNC(=O)c2cnccn2)n1,train,6
Cc1cc(N(C)C2CCN(S(=O)(=O)C(C)C)CC2)ncn1,test,6
Cc1cc(N(C)C2CN(c3nc(=O)c(F)c(C(C)C)[nH]3)C2)n2nccc2n1,train,9
Cc1cc(N)c(OC(C)C)cc1C1CCNCC1,train,4
Cc1cc(N)ccc1C(=O)N1CCCC(=O)c2cc(Cl)ccc21,train,5
Cc1cc(N)n(-c2ccccc2)n1,train,7
Cc1cc(N)no1,train,11
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,12
Cc1cc(N2C3CCC2CC2(C3)CN(C)C(=O)CO2)n2ncnc2n1,train,3
Cc1cc(N2CC(C)NC(C)C2)ncc1-c1ccc(-c2nc(=O)c3ccn(C)c3[nH]2)cc1,train,6
Cc1cc(N2CC34C=CC(O3)C(C(=O)NCCCN3CCOCC3)C4C2=O)no1,train,4
Cc1cc(N2CCC(C)CC2)n2nc(CN3CCCC(C)C3)nc2n1,train,3
Cc1cc(N2CCC(COc3cc(-n4nc(C)cc4C)ncn3)CC2)n2nc(C)cc2n1,train,5
Cc1cc(N2CCCC2)n2ncc(-c3ccccc3Cl)c2n1,val,4
Cc1cc(N2CCCCC2)cc(C)c1-c1csc(NC(=O)c2ccncc2)n1,train,9
Cc1cc(N2CCCCC2)nc(NCCNS(=O)(=O)N(C)C)n1,val,4
Cc1cc(N2CCCCC2)nc2ccccc12,train,7
Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)NCCCN(C)C,train,5
Cc1cc(N2CCN(C(=O)c3nccc4ccccc34)CC2)nc2nncn12,train,10
Cc1cc(N2CCN(C)CC2)nc(N2CCN(C(=O)c3ccc(Br)cc3)CC2)n1,test,5
Cc1cc(N2CCN(C3CC(C(=O)O)N(C(=O)OC(C)(C)C)C3)CC2)n(-c2ccccc2)n1,test,10
Cc1cc(N2CCN(C3CCN(CC(F)(F)F)C3=O)CC2)nc(C2CC2)n1,train,3
Cc1cc(N2CCN(C3CNC(C(=O)N4CCSC4)C3)CC2)n(-c2ccccc2)n1,train,10
Cc1cc(N2CCN(c3ccc(C(=O)Nc4ccc(F)cc4)cc3)CC2)ccc1OCC1COC(Cn2cncn2)(c2ccc(F)cc2F)C1,train,10
Cc1cc(N2CCN(c3ncnc(C4CC4)c3F)CC2)n2nccc2n1,train,5
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,test,9
Cc1cc(N2CCOCC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1,train,16
Cc1cc(N2CCOCC2)nc2ccc(NC(=O)C3CCCCC3)cc12,train,12
Cc1cc(N2Cc3c(c(O)n(Cc4ccccc4)c3O)C2)n2nccc2n1,test,4
Cc1cc(N=CN2CCOCC2)n2c(nc3ccccc32)c1C#N,test,6
Cc1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)cc1O,test,18
Cc1cc(N=Nc2ccc3c(c2)CCC(=O)N3)c(N)cc1O,train,10
Cc1cc(N=Nc2ccccc2C)ccc1N,train,17
Cc1cc(NC(=O)C(C#N)C(=O)C2CC2)ccc1C(F)(F)F,train,5
Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)C(C)C)no1,train,10
Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)C2CCCCC2)no1,train,10
Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccc(F)cc2)no1,train,12
Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2cccc(Br)c2)no1,val,15
Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2cccc(F)c2)no1,train,10
Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)no1,train,10
Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2Br)no1,train,6
Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2Cl)no1,val,10
Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccccc2F)no1,train,9
Cc1cc(NC(=O)C(Cc2ccccc2)NC(=O)c2ccco2)no1,test,10
Cc1cc(NC(=O)C(Cc2ccccc2)NS(=O)(=O)c2c(C)noc2C)no1,val,10
Cc1cc(NC(=O)C2CCCC2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1,train,5
Cc1cc(NC(=O)CN2CC(C)CC(C)C2)nc2c1c(=O)oc1ccccc12,train,5
Cc1cc(NC(=O)CN2CCc3[nH]c4c(C)c(C)ccc4c(=O)c3C2)ccc1F,train,14
Cc1cc(NC(=O)COC(=O)c2cccc(NC(=O)C(F)(F)F)c2)no1,train,14
Cc1cc(NC(=O)CSc2nc3cc(C)c(C)cc3[nH]2)no1,test,11
Cc1cc(NC(=O)Cc2ccc(F)c(Cl)c2)n(C2CCCCC2)n1,test,12
Cc1cc(NC(=O)Cn2nc(C3CC3)ccc2=O)ccc1Cl,train,14
Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1,train,12
Cc1cc(NC(=O)Nc2ccc(F)c(F)c2)n(-c2ccccc2)n1,train,15
Cc1cc(NC(=O)Nc2ccc(N(C)C)cc2)c2cc(F)cc(F)c2n1,train,6
Cc1cc(NC(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)no1,train,5
Cc1cc(NC(=O)c2cc3ccccc3o2)ccc1-c1cc2ccccc2oc1=O,train,4
Cc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)ccc1-c1cc2ccccc2oc1=O,train,4
Cc1cc(NC(=O)c2ccc(Oc3ccc(Cl)cc3O)o2)no1,train,1
Cc1cc(NC(=O)c2ccc(S(=O)(=O)N(Cc3ccccc3)C(C)C)cc2)no1,train,1
Cc1cc(NC(=O)c2cccc(NC(=O)C=CCN(C)C)c2)ccc1Nc1nccc(-c2cccnc2)n1,train,13
Cc1cc(NC(=O)c2cccc(S(=O)(=O)NC3CCOC3)c2)ccc1F,train,16
Cc1cc(NC(=O)c2cccn(Cc3ccccc3C)c2=O)c2ccccc2n1,train,15
Cc1cc(NC(=O)c2ccsc2)ccc1N1CCCC1=O,train,8
Cc1cc(NC(=O)c2cncc(Br)c2)cc(-c2nc3ccccc3o2)c1O,train,5
Cc1cc(NC(=O)c2nn(C)cc2Cl)nn1Cc1ccc(Cl)cc1,train,5
Cc1cc(NC(=O)c2sc3nc(C)c(C)c(C)c3c2N)no1,train,10
Cc1cc(NCC(C)C)c2[nH]nc(-c3ccccc3)c2n1,train,1
Cc1cc(NCCCN(C)C)c2ccc3c(ccc4c(NCCCN(C)C)cc(C)nc43)c2n1,train,3
Cc1cc(NCCOCCO)n2nc(-c3ccc(Cl)cc3)c(C)c2n1,val,5
Cc1cc(NCCc2ccccc2)[nH]c(=NC(=N)Nc2ccc(Cl)cc2)n1,train,1
Cc1cc(NCc2cn(-c3cccs3)nn2)n2nc(C)cc2n1,test,5
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,train,7
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,train,118
Cc1cc(NS(=O)(=O)c2ccc(NCc3cnc4[nH]c(=O)[nH]c(=O)c4n3)cc2)no1,train,18
Cc1cc(NS(=O)(=O)c2ccc(NCc3cnc4[nH]c(N)nc(=O)c4n3)cc2)no1,train,18
Cc1cc(NS(=O)(=O)c2ccc(NO)cc2)no1,test,15
Cc1cc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)no1,test,1
Cc1cc(Nc2cc(C)c(C#N)c(NC(C)CCCC(C)(C)O)n2)[nH]n1,val,1
Cc1cc(Nc2cc(CN3CCOCC3)c3nc(C)c(Cc4ccc(Cl)cc4F)n3n2)[nH]n1,train,2
Cc1cc(Nc2cc(Cl)nc(Oc3ccc([N+](=O)[O-])cc3)n2)[nH]n1,train,10
Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1,train,5
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(C=Cc3ccccc3)n2)[nH]n1,train,13
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)[nH]n1,train,10
Cc1cc(Nc2ccc(C(F)(F)F)cc2)n2ccnc2n1,train,2
Cc1cc(Nc2ccc(F)c(CC3(C(=O)O)CCN(Cc4cccc(Cl)c4F)C(C)C3)n2)[nH]n1,val,10
Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccccc45)cc3)cc2)nc(N)n1,train,8
Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1,train,11
Cc1cc(Nc2ccccc2C(=O)O)ccc1Cl,train,25
Cc1cc(Nc2ccccc2C(=O)O)nc(N2CCOCC2)n1,train,10
Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2ccc(C(=O)O)cc2)n1,train,8
Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2cccc(C(=O)O)c2)n1,train,10
Cc1cc(Nc2ccccc2C(=O)O)nc(Nc2cccc(O)c2)n1,train,5
Cc1cc(Nc2ccncc2)n2nc(C)c(-c3ccccc3Cl)c2n1,test,1
Cc1cc(Nc2nc(CC3(C(=O)O)CCN(C(=O)c4cccc(Cl)c4Cl)CC3)ccc2F)[nH]n1,train,8
Cc1cc(Nc2nc(NC(C)c3ccc(F)cc3)c(C#N)cc2F)[nH]n1,val,10
Cc1cc(Nc2nc(NC(C)c3ncc(F)cn3)ncc2Cl)[nH]n1,train,1
Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1,train,6
Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1,val,10
Cc1cc(Nc2ncc(F)c(NC3C4C=CC(C4)C3C(N)=O)n2)ccc1N1CCN(C)CC1,train,9
Cc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)n(C)n1,train,11
Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1ccn2ncnc2c1,test,13
Cc1cc(Nc2ncnc3ccc(N=C4NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1,train,12
Cc1cc(O)c(-c2ccc(C(C)CN(C)C)cc2)c2c1[nH]c(=O)c1sccc12,train,4
Cc1cc(O)c(-c2ccc(C(C)CN)cc2)c2c1[nH]c(=O)c1sccc12,train,8
Cc1cc(O)c(C(=O)O)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)COC3=O,train,1
Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C,train,3
Cc1cc(O)c(C(C)C)cc1Cl,train,3
Cc1cc(O)c(C(C)C)cc1N=O,train,3
Cc1cc(O)c(C(C)C)cc1O,train,1
Cc1cc(O)c(C(C)C)cc1OC1OC(CO)C(O)C(O)C1O,train,28
Cc1cc(O)c(C)c(O)c1,train,1
Cc1cc(O)c(C)c(O)c1C(=O)O,train,5
Cc1cc(O)c(C)c(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1C,train,2
Cc1cc(O)c(C)c2c1C(=O)Oc1c(C)c(O)c(C(=O)O)c(C)c1O2,train,6
Cc1cc(O)c(C)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)C(O)OC3=O,train,1
Cc1cc(O)c(C)c2c1C(=O)Oc1c(CO)c(O)c(C(=O)O)c(C)c1O2,train,1
Cc1cc(O)c(C)c2c1C(=O)Oc1cc(O)c(C(=O)O)c(C)c1O2,train,7
Cc1cc(O)c(C)c2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2,train,1
Cc1cc(O)c(C)c2c1Oc1c(C)c(O)cc(C)c1C(=O)O2,train,7
Cc1cc(O)c(C)c2c1Oc1c(C=O)c(O)c(Cl)c(C)c1C(=O)O2,train,1
Cc1cc(O)c(C)c2c1Oc1c(C=O)c(O)cc(C)c1C(=O)O2,val,1
Cc1cc(O)c(C)o1,train,2
Cc1cc(O)c(C2(C)CCC3CC32C)cc1Br,val,1
Cc1cc(O)c(C=O)c(O)c1,train,5
Cc1cc(O)c(C=O)c(O)c1C(=O)O,train,3
Cc1cc(O)c(C=O)c(O)c1C(=O)OCc1cc(O)c(C)c(O)c1,train,1
Cc1cc(O)c(C=O)c(O)c1C(=O)OCc1cc(O)c(C)c(O)c1C(=O)O,val,1
Cc1cc(O)c(C=O)c(O)c1C(=O)OCc1cc(O)c(C=O)c(O)c1,val,1
Cc1cc(O)c(C=O)c(O)c1C(=O)OCc1cc(O)c(C=O)c(O)c1C(=O)O,train,4
Cc1cc(O)c(C=O)c(O)c1Cl,train,4
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c(C(=O)O)c(C)c1O2,test,4
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c(Cl)c(C)c1O2,train,1
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)C(O)OC3=O,train,6
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(CO)c(O)c(C(=O)O)c(C)c1O2,train,67
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(CO)c(O)c3c(c1O2)C(O)OC3=O,train,4
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)C=CC(=O)O)c(O)c(C(=O)O)c(C)c1O2,train,13
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)C=CC(=O)O)c(O)c3c(c1O2)C(O)OC3=O,val,1
Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)CC(=O)O)c(O)c(C(=O)O)c(C)c1O2,train,1
Cc1cc(O)c(C=O)c2c1C(=O)Oc1cc(O)c(C(=O)O)c(C)c1O2,train,1
Cc1cc(O)c(C=O)c2c1C(=O)Oc1cc(O)c3c(c1O2)C(O)OC3=O,train,1
Cc1cc(O)c(CO)c2c1C(=O)Oc1c(C)c(O)c(C(=O)O)c(C)c1O2,train,1
Cc1cc(O)c(CO)c2c1C(=O)Oc1c(C)c(O)c3c(c1O2)C(O)OC3=O,train,1
Cc1cc(O)c(CO)c2c1C(=O)Oc1c(CO)c(O)c(C(=O)O)c(C)c1O2,val,1
Cc1cc(O)c(CO)c2c1C(=O)Oc1c(CO)c(O)c3c(c1O2)C(O)OC3=O,train,1
Cc1cc(O)c(CO)c2c1C(=O)Oc1c(COC(=O)C=CC(=O)O)c(O)c(C(=O)O)c(C)c1O2,val,1
Cc1cc(O)c(CO)c2c1C(=O)Oc1c(COC(=O)CCC(=O)O)c(O)c(C(=O)O)c(C)c1O2,train,1
Cc1cc(O)c(Cc2c(O)cc(C)c(C=O)c2O)c(O)c1C,train,21
Cc1cc(O)c(Cl)c(C)c1Cl,train,4
Cc1cc(O)c(Cl)c2oc3c(Cl)c(O)c(Cl)c(O)c3c(=O)c12,train,4
Cc1cc(O)c(Cl)c2oc3c(Cl)c(O)cc(O)c3c(=O)c12,train,1
Cc1cc(O)c(Cl)c2oc3cc(O)c(Cl)c(O)c3c(=O)c12,train,5
Cc1cc(O)c(Cl)c2oc3cc(O)cc(O)c3c(=O)c12,train,1
Cc1cc(O)c(O)c(Oc2cc(C)cc(O)c2O)c1,train,11
Cc1cc(O)c(Oc2cc(C)cc(O)c2O)c(O)c1,train,16
Cc1cc(O)c2c(=O)c3c(C(=O)O)cc(O)cc3oc2c1,train,10
Cc1cc(O)c2c(=O)c3c(C)cc(O)cc3oc2c1,train,2
Cc1cc(O)c2c(=O)c3c(O)c(Cl)cc(Cl)c3oc2c1O,test,1
Cc1cc(O)c2c(=O)c3c(O)ccc(O)c3oc2c1,val,1
Cc1cc(O)c2c(=O)c3c(O)cccc3c(=O)oc2c1,train,5
Cc1cc(O)c2c(C)c(CC(=O)NC(CCCNC(N)=O)C(=O)O)c(=O)oc2c1,test,10
Cc1cc(O)c2c(C)c(CC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c(=O)oc2c1,train,10
Cc1cc(O)c2c(C)c(CC(=O)NC(Cc3ccc(O)cc3)C(=O)O)c(=O)oc2c1,train,10
Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1,train,1
Cc1cc(O)c2c(O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc3c(C3OC(CO)C(O)C(O)C3O)c2c1,val,2
Cc1cc(O)c2c(O)c3c(cc2c1)C(=O)c1c(O)cccc1C3=O,train,2
Cc1cc(O)c2c(O)cccc2c1-c1cc(=O)cc(O)o1,train,3
Cc1cc(O)c2c(c1)C(=O)C13C(C2=O)C(=O)C2C(O)C1C1C(O)C3C(=O)C3C(=O)c4c(O)cc(C)cc4C(=O)C321,train,18
Cc1cc(O)c2c(c1)C(=O)OC2c1c(O)cccc1O,train,22
Cc1cc(O)c2c(c1)C(=O)c1c(c(O)cc(O)c1-c1c(O)cc(O)c3c1C(=O)c1cc(C)cc(O)c1C3=O)C2=O,train,10
Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O,train,1
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,train,92
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c1C2=O,train,54
Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,train,14
Cc1cc(O)c2c(c1)C(=O)c1cccc(OC3OC(C(=O)O)C(O)C(O)C3O)c1C2=O,train,2
Cc1cc(O)c2c(c1)C(=O)c1cccc(OC3OC(CO)C(O)C(O)C3O)c1C2=O,train,26
Cc1cc(O)c2c(c1)C(c1c3cc(C)cc(O)c3c(O)c3c(O)c(Cl)c(O)cc13)c1cc(O)cc(O)c1C2=O,train,1
Cc1cc(O)c2c(c1)cc(O)c1c(O)c3c(O)cccc3c(O)c12,train,3
Cc1cc(O)c2c(c1O)C(=O)C(=O)C(=O)C2O,train,1
Cc1cc(O)c2c(ccc3c(O)c4c(O)cccc4c(O)c32)c1,val,15
Cc1cc(O)c2c(oc3cc(O)c(C(=O)O)c(C)c32)c1C(=O)O,train,5
Cc1cc(O)c2c(oc3cc(O)c4c(c32)COC4=O)c1C(=O)O,test,5
Cc1cc(O)c2c3c(c(O)cc2c1)C(=O)c1c(O)cccc1C3=O,train,1
Cc1cc(O)c2c3c(ccc2c1)C(=O)c1c(ccc(C2CC(O)C(O)C(C)O2)c1O)C3=O,test,1
Cc1cc(O)c2c3c1C(=O)C1=c4c(c(O)c5oc(O)c6c(O)cc(C)c4c56)C3(COC2=O)C1O,train,1
Cc1cc(O)c2cc3c(c(O)c2c1)C(=O)c1ccc(C2CC(O)C(O)C(C)O2)c(O)c1C3=O,train,3
Cc1cc(O)c2cc3c(c(O)c2c1)C(=O)c1ccc(C2CC4OC5CC(=O)C(C)OC5OC4C(C)O2)c(O)c1C3=O,train,1
Cc1cc(O)c2oc3c(O)ccc(O)c3c(=O)c2c1O,train,1
Cc1cc(O)cc(C)c1Cl,train,2
Cc1cc(O)cc(C)c1S(C)(=O)=O,val,8
Cc1cc(O)cc(C)c1S(C)=O,train,10
Cc1cc(O)cc(O)c1,test,4
Cc1cc(O)cc(O)c1C(=O)O,train,4
Cc1cc(O)cc(O)c1C(=O)OCC(O)C(O)CO,val,7
Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1C,train,2
Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)Oc2c(O)cc(C)c(C(=O)O)c2O)c(O)c1,train,1
Cc1cc(O)cc(O)c1C(=O)Oc1cc(C)c(C(=O)Oc2c(O)cc(O)c(C(=O)O)c2C)c(O)c1,test,2
Cc1cc(O)cc(O)c1C(=O)Oc1cc(O)cc(C)c1C(=O)O,test,1
Cc1cc(O)cc(O)c1Cc1c(C)cc(O)cc1O,train,1
Cc1cc(O)cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)cc2O)c1,val,1
Cc1cc(O)cc(OC2OC(CO)C(O)C(O)C2O)c1,train,24
Cc1cc(O)cc(Oc2cc(C)c(C(=O)O)c(O)c2)c1,train,7
Cc1cc(O)cc(Oc2cc(C)c(CC(O)C(C)(C)O)c(O)c2)c1,train,34
Cc1cc(O)cc(Oc2cc(C)cc(O)c2)c1,train,1
Cc1cc(O)cc2c(=O)oc(CC(C)O)cc12,train,11
Cc1cc(O)cc2c(=O)oc(CO)cc12,val,11
Cc1cc(O)cc2c1C(=O)CC(O)(Cc1cc(=O)cc(O)o1)O2,train,3
Cc1cc(O)cc2c1C(=O)Oc1c(C)c(O)c(C(=O)O)c(C)c1O2,train,1
Cc1cc(O)cc2c1C(=O)Oc1cc3c(c(O)c1O2)C(=O)OC3,train,6
Cc1cc(O)cc2c1OC(C)(CCC(=O)O)CC2,train,5
Cc1cc(O)cc2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2,train,78
Cc1cc(O)cc2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3=O,train,2
Cc1cc(O)cc2oc(-c3ccccc3)cc(=O)c12,train,7
Cc1cc(O)cc2oc(=O)c3c(O)cc(O)cc3c12,val,49
Cc1cc(O)cc2oc3c(Cl)c(O)c(Cl)c(O)c3c(=O)c12,train,4
Cc1cc(O)cc2oc3c(Cl)c(O)cc(O)c3c(=O)c12,train,2
Cc1cc(O)cc2oc3cc(O)c(C(=O)O)c(C)c3c12,train,1
Cc1cc(O)cc2oc3cc(O)c(Cl)c(O)c3c(=O)c12,train,1
Cc1cc(O)cc2oc3cc(O)c4c(c3c12)COC4=O,val,6
Cc1cc(O)cc2oc3cc(O)cc(O)c3c(=O)c12,train,31
Cc1cc(O)ccc1Cl,train,2
Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C,train,5
Cc1cc(OC(=O)c2c(C)c(C)c(O)c(C)c2O)cc(O)c1C(=O)NC(C(=O)O)C(C)O,train,28
Cc1cc(OC(=O)c2c(C)cc(O)c(C(=O)O)c2O)c(C)c(O)c1C(=O)O,train,1
Cc1cc(OC(=O)c2c(C)cc(O)c(C)c2O)cc(O)c1C(=O)O,train,1
Cc1cc(OC(=O)c2c(C)cc(O)c(C=O)c2O)c(C)c(O)c1C(=O)O,test,2
Cc1cc(OC(=O)c2c(C)cc(O)c(CO)c2O)c(C)c(O)c1C(=O)O,test,1
Cc1cc(OC(=O)c2c(C)cc(O)c(Cl)c2O)cc(O)c1C(=O)O,train,1
Cc1cc(OC(=O)c2c(C)cc(O)c(O)c2O)cc(O)c1C(=O)O,train,3
Cc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)O,train,70
Cc1cc(OC(=O)c2c(C)cc(O)cc2O)cc(O)c1C(=O)OCC(O)C(O)CO,train,5
Cc1cc(OC(=O)c2c(C)cc(OC(=O)c3c(C)cc(O)cc3O)cc2O)cc(O)c1C(=O)O,train,3
Cc1cc(OC(=O)c2c(C)cc(OC(=O)c3c(O)cc(O)c(O)c3C)cc2O)cc(O)c1C(=O)O,train,2
Cc1cc(OC(=O)c2c(O)cc(O)c(Cl)c2C)cc(O)c1C(=O)O,train,1
Cc1cc(OC(=O)c2c(O)cc(O)c(O)c2C)cc(O)c1C(=O)O,train,1
Cc1cc(OC(=O)c2ccc(Cl)cc2Cl)c(C)cc1CN1CCOCC1,train,4
Cc1cc(OC(C)C(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)cc(=O)oc2c1,train,1
Cc1cc(OC(C)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCC3,train,9
Cc1cc(OC(C)C(=O)NN=CCC(C)c2ccccc2)ccc1Cl,val,3
Cc1cc(OC(CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1,train,11
Cc1cc(OC2CCN(C(=O)Nc3cccs3)CC2)cc(=O)n1C,val,10
Cc1cc(OC2CN(C(=O)c3ccc(Cl)s3)C2)ccn1,train,5
Cc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,train,4
Cc1cc(OC2OC(CO)C(O)C(O)C2O)c2c(c1)C(=O)c1cccc(O)c1C2=O,val,5
Cc1cc(OC2OC(COC(=O)CC(=O)O)C(O)C(O)C2O)c(C(C)C)cc1O,train,10
Cc1cc(OCC(=O)N2CC3CN(c4ncccn4)CC3C2)ccc1Cl,train,5
Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccc(O)cc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1,test,8
Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c2c(C)c(C)c(=O)oc2c1,train,8
Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c2c3c(c(=O)oc2c1)CCCC3,train,8
Cc1cc(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc(C)c1Cl,train,5
Cc1cc(OCC(=O)NC(Cc2ccccc2)C(=O)NCCC(=O)O)c2c3c(c(=O)oc2c1)CCC3,train,13
Cc1cc(OCC(=O)NCc2ccccc2)c2cc(Br)ccc2n1,train,1
Cc1cc(OCC(=O)Nc2ccc(-c3cc4ccccc4oc3=O)c(C)c2)ccc1Cl,test,7
Cc1cc(OCC(=O)Nc2ccc(C(C)C)cc2)n(C)c(=O)c1C#N,train,3
Cc1cc(OCC(=O)Nc2onc3c2CC(C)CC3)cc(C)c1Cl,train,10
Cc1cc(OCC(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1,train,5
Cc1cc(OCC2CCCN(CC3CCCCO3)C2)ccn1,train,5
Cc1cc(OCCCNCC(C)(C)C(N)=O)ccc1Cc1c(C(C)C)n[nH]c1OC1OC(CO)C(O)C(O)C1O,train,9
Cc1cc(OCCCNCCC(N)=O)ccc1Cc1c(C(C)C)n[nH]c1OC1OC(CO)C(O)C(O)C1O,train,5
Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc(C3=CC(=O)NS3=O)cc2)c1,train,10
Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1,train,16
Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)C(C)CN(c2cn(C)c4ccc(C(=O)O)cc24)C3=O)cc(C)c1Cl,test,8
Cc1cc(OCCN2CCOCC2)nn1-c1ccc2ccccc2c1,train,1
Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C,train,10
Cc1cc(OCc2nc(-c3ccccc3Cl)cs2)ccc1CCC(=O)O,train,5
Cc1cc(OCc2nc(-c3ccccc3Cl)cs2)ccc1OCC(=O)O,train,10
Cc1cc(OCc2nc(-c3cccnc3)no2)cc(C)c1Br,train,5
Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(Cl)c(Cl)c1,train,17
Cc1cc(OCc2nnc(SC3CCCC3)n2-c2cccnc2)ccc1-c1ccc(S(C)(=O)=O)cc1,train,9
Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C,train,2
Cc1cc(OS(=O)(=O)O)c(C)c(O)c1C,train,5
Cc1cc(Oc2c(C3CC3)nn(CS(C)(=O)=O)c2C)cc(C)c1C#N,train,4
Cc1cc(Oc2cc(C)c(Cl)c(C)c2)nc(SCC(=O)c2ccccc2)n1,val,5
Cc1cc(Oc2ccc(C)c(Cl)c2)nc(SCC(=O)c2ccccc2)n1,test,5
Cc1cc(Oc2ccc3ccccc3c2)nc(SCC(=O)c2ccccc2)n1,train,5
Cc1cc(Oc2ccc3nc(COc4ccc(Cc5sc(=O)[nH]c5O)cc4)n(C)c3c2)cc(C)c1N,train,10
Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(F)cn2)n1,val,4
Cc1cc(Oc2coc3cc(OC(=O)c4ccco4)ccc3c2=O)cc(C)c1Cl,train,3
Cc1cc(Oc2ncccc2C(F)(F)F)ccc1-c1c(C)c(=O)[nH]c(=O)n1C,train,5
Cc1cc(S(=O)(=O)C2CS(=O)(=O)CC2NCCc2c[nH]c3ccccc23)ccc1F,train,6
Cc1cc(S(=O)(=O)N2CC(Oc3cc(C)n(C4CC4)c(=O)c3)C2)ccc1F,train,7
Cc1cc(S(=O)(=O)N2CCOCC2)c2[nH]c(=O)cc(C)c2c1,train,5
Cc1cc(S(=O)(=O)NCCOc2cc(N3CCCCC3)ncn2)ccc1F,train,11
Cc1cc(S(=O)(=O)Nc2ccc(-n3ccnc3)c(Cl)c2)c2[nH]c(=O)cc(C)c2c1,train,5
Cc1cc(S(=O)(=O)O)c2c(C)ccc(C(C)C)cc1-2,train,4
Cc1cc(S(C)(=O)=O)c(S(C)(=O)=O)cc1C(=O)N=C(N)N,train,13
Cc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO,test,13
Cc1cc(SCC(=O)Nc2c(Cl)cccc2Cl)n2cnnc2n1,test,10
Cc1cc(SCC(=O)Nc2nc(C)c(C(=O)OCC(C)C)s2)ncn1,train,9
Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O,train,19
Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O,train,8
Cc1cc(Sc2nnc(C)s2)nc(Sc2nnc(C)s2)n1,train,5
Cc1cc(Sc2nnnn2-c2ccccc2)nc2ccc(Cl)cc12,train,5
Cc1cc(Sc2nnnn2CCN(C)C)n2nc(SCc3ccc(Cl)cc3)nc2n1,train,3
Cc1cc([N+](=O)[O-])c(N)c([N+](=O)[O-])c1C,train,1
Cc1cc([N+](=O)[O-])c(NS(=O)(=O)c2cccc(C(=O)O)c2)cc1-c1cccnc1,train,10
Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,train,15
Cc1cc([N+](=O)[O-])ccc1NC(=O)c1cc2ccccc2oc1=O,train,1
Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cc(Cl)ccc1Cl,train,6
Cc1cc2[nH]c(=O)c(=O)n(CC(O)C(O)C(O)CO)c2cc1C,train,2
Cc1cc2[nH]c(=O)cc(C)c2c(C)c1S(=O)(=O)N1CCCCC1,test,4
Cc1cc2[nH]c(C(=O)Nc3ccccc3Br)c(CN(C)C)c2s1,val,4
Cc1cc2c(=O)n(NC(=O)c3nn(C)cc3Br)c(C)nc2s1,train,5
Cc1cc2c(C(C)C)c(O)c(O)c(C=NC(C)CCc3ccco3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NC(C)CCc3ccco3)c2c1O,train,2
Cc1cc2c(C(C)C)c(O)c(O)c(C=NC(C)c3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NC(C)c3ccccc3)c2c1O,train,40
Cc1cc2c(C(C)C)c(O)c(O)c(C=NC3CCCCC3Cc3ccco3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NC3CCCCC3Cc3ccco3)c2c1O,train,4
Cc1cc2c(C(C)C)c(O)c(O)c(C=NCCC3=CCCCC3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NCCC3=CCCCC3)c2c1O,train,2
Cc1cc2c(C(C)C)c(O)c(O)c(C=NCCCCCC(=O)O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NCCCCCC(=O)O)c2c1O,train,53
Cc1cc2c(C(C)C)c(O)c(O)c(C=NNc3nnnn3-c3ccccc3)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=NNc3nnnn3-c3ccccc3)c2c1O,test,2
Cc1cc2c(C(C)C)c(O)c(O)c(C=Nc3cccc(Cl)c3C)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=Nc3cccc(Cl)c3C)c2c1O,train,36
Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,train,94
Cc1cc2c(C(N)=O)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COCC2,train,13
Cc1cc2c(C)cc(O)cc2c(=O)o1,train,8
Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)O)c(C)c34)ccc2[nH]1,val,12
Cc1cc2c(F)c(Oc3ncnn4cc(OCC(C)OC(=O)C(C)N)c(C)c34)ccc2[nH]1,train,14
Cc1cc2c(NC3CN(c4cc(C(F)(F)F)ccn4)C3)nccn2n1,train,14
Cc1cc2c(SCC(=O)Nc3ccc(F)cc3)ncnc2s1,train,17
Cc1cc2c([nH]c3ccccc32)c2c1OC(C)(C)C=C2,train,4
Cc1cc2c(c(=O)[nH]1)OC(C(O)CC(C)C)O2,train,6
Cc1cc2c(c(=O)n1CCc1ccc(O)cc1)C(c1cc(Br)cc3c1OCOC3)CC(=O)O2,val,54
Cc1cc2c(c(C)c1CCO)C(=O)C(C)(CO)C2,train,28
Cc1cc2c(c(C)c1CCO)C(=O)C(C)C2,test,22
Cc1cc2c(c(C)c1CCO)C(=O)C(CO)C2,train,22
Cc1cc2c(c(O)c1C(=O)O)C(=O)c1c(O)cc(O)cc1C2=O,train,9
Cc1cc2c(cc(C(=O)NC(CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(Cl)c1Cl,train,4
Cc1cc2c(cc1-n1c(O)c3ccc(=CCCO)c4cccc(c1=O)c34)n(C)c(=O)n2C,train,4
Cc1cc2c(cc1C(=O)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C,train,4
Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2,train,27
Cc1cc2c(cc1C)CN(c1cccc(C(=O)NN=Cc3ccco3)c1)C2,train,5
Cc1cc2c(cc1C1(c3ccc(C(=O)O)cn3)CC1)C(C)(C)CCC2(C)C,train,4
Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,train,5
Cc1cc2c(cc1CNC(=O)Cn1c(C(F)(F)F)nc3cc4c(cc31)OCCO4)OCCCO2,train,16
Cc1cc2c(cc1Cl)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2,train,19
Cc1cc2c(cc1Cl)Nc1cc(-c3ccccc3)nnc1N2C,train,7
Cc1cc2c(cc1S(=O)(=O)N1CCCC1C(=O)O)NC(=O)CO2,train,5
Cc1cc2c(cc1S(=O)(=O)N1CCCc3cc(Br)ccc31)NC(=O)CO2,val,5
Cc1cc2c(cc1S(=O)(=O)NC(Cc1c[nH]c3ccccc13)C(=O)O)NC(=O)CO2,train,5
Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,train,42
Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2,val,5
Cc1cc2cc(C(=O)c3cnn(-c4cnc(Oc5c(F)cccc5F)cc4C)c3N)[nH]c2cc1NS(C)(=O)=O,train,5
Cc1cc2cc(CNC(=O)c3cnn4c3OCCC4)ccc2[nH]1,train,6
Cc1cc2cc(NS(=O)(=O)c3ccc(C#N)cc3)ccc2n(C)c1=O,train,1
Cc1cc2cc(Nc3ccnc(Nc4ccc5[nH]c(C)cc5c4)n3)ccc2[nH]1,train,9
Cc1cc2cc(O)cc(O)c2c(=O)o1,test,15
Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1,val,8
Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,train,15
Cc1cc2ccccc2[nH]1,train,16
Cc1cc2ccccc2n1CC(=O)N1CC(C(=O)N2CCCCC2)Oc2ccccc21,train,1
Cc1cc2ccccc2n1CC(=O)NC(Cc1ccccc1)C(=O)O,train,10
Cc1cc2ccccc2n1CCNC(=O)CN1CCN(c2ccc3c(c2)OCCO3)C1=O,val,9
Cc1cc2n(n1)C(c1ccc(Cl)cc1)Nc1c(C)cccc1-2,train,4
Cc1cc2n(n1)C(c1coc3ccccc3c1=O)Nc1ccccc1-2,train,3
Cc1cc2n(n1)SC(Nc1cc(Cl)ccc1Cl)N2,train,9
Cc1cc2n[nH]nc2cc1C,train,34
Cc1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1,train,4
Cc1cc2nc(N)oc2c2ccccc12,train,3
Cc1cc2nc(NC(=O)C(C)(C)C)nc(Cl)c2n1Cc1ccc(Cl)cc1,train,1
Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C,train,9
Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C,train,56
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,train,162
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)COP(=O)(O)O)c2cc1C,train,20
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)c2cc1C,train,46
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(OC3OC(CO)C(O)C(O)C3O)C(O)C(O)CO)c2cc1C,train,1
Cc1cc2nc3c(=O)n(Cc4ccccc4)c(=O)[nH]c3nc2cc1N,val,10
Cc1cc2nc3c(=O)n(O)c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,val,1
Cc1cc2nc3cc(C)c(N)cc3[n+](-c3ccccc3)c2cc1N,train,12
Cc1cc2nc3n(c(=O)c2n1Cc1ccc(F)cc1)CCCCC3,train,3
Cc1cc2nc3n(c2cc1C)C(CS(=O)(=O)c1ccc(Br)cc1)CS3,train,14
Cc1cc2nc[nH]c2cc1C,train,33
Cc1cc2ncc(-c3ccc(O)c(O)c3)nc2cc1C,train,7
Cc1cc2ncc(-c3ccccc3)nc2cc1C,train,4
Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCCC3C#N)cn2n1,train,10
Cc1cc2ncc3c(n2n1)CCN(C(=O)c1ccc(C(F)(F)F)nc1)C3,val,10
Cc1cc2ncn(CCc3noc(-c4ccco4)n3)c2cc1C,train,5
Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C,train,5
Cc1cc2nn(CC(=O)N3CCOCC3)c(=O)n2c(-c2cccc(Cl)c2)n1,train,5
Cc1cc2oc(-c3ccc(Br)cc3)cc(=O)c2cc1Cl,val,1
Cc1cc2oc(=O)c(C)c(C)c2c2c1C(=O)CC(c1ccc(N(C)C)cc1)O2,val,29
Cc1cc2oc(=O)c(C)c(C)c2c2c1C(=O)CC(c1ccc3c(c1)OCO3)O2,train,5
Cc1cc2oc(=O)c([N+](=O)[O-])c(O)c2cc1Cl,train,1
Cc1cc2oc(=O)c3c(c2c(O)c1C1=NNC(c2ccc4c(c2)OCO4)C1)CCC3,train,23
Cc1cc2oc(=O)cc(-c3ccccc3)c2c2c1C(c1coc3ccccc3c1=O)CC(=O)O2,train,59
Cc1cc2oc(=O)cc(COc3ccc4c(=O)c(-c5ccccc5)coc4c3)c2cc1C,train,36
Cc1cc2oc(=O)cc(O)c2cc1C,train,6
Cc1cc2oc3c(Cl)cc(Cl)c(O)c3c(=O)c2c(C)c1O,train,1
Cc1cc2oc3c(O)ccc(O)c3c(=O)c2cc1O,train,1
Cc1cc2occ(Br)c(=O)c2cc1Cl,train,1
Cc1cc2occ(C#N)c(=O)c2cc1Cl,train,2
Cc1cc2occ(CC(=O)NC(Cc3ccccc3)C(=O)O)c2cc1C,train,10
Cc1cc2sc(NC(=O)Cc3ccccc3)nc2cc1Cl,val,11
Cc1cc[nH]n1,train,1
Cc1ccc(-c2[nH]nc3c2C(c2cccc(O)c2)N(c2ccc(C(=O)O)cc2)C3=O)cc1,train,9
Cc1ccc(-c2[nH]ncc2CNS(=O)(=O)c2cccc3nsnc23)cc1C,val,16
Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CCC(N6CCCCC6)C5)c34)cnn2C)cc1,test,1
Cc1ccc(-c2c(C#N)c(N)n3c(nc4ccccc43)c2C#N)cc1,train,7
Cc1ccc(-c2c(C(=O)CCl)n(CCCO)c3ncnc(N)c23)cc1,train,4
Cc1ccc(-c2c(C(=O)CF)n(CCCO)c3ncnc(N)c23)cc1,train,5
Cc1ccc(-c2c(C(F)(F)F)nn3c(N4CCN(c5nc(C)cc(C)n5)CC4)cc(C)nc23)cc1,train,5
Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1,val,11
Cc1ccc(-c2c(NC(=O)c3ccco3)n(-c3ccc(C)c(C)c3)nc(C)c2=O)cc1,test,12
Cc1ccc(-c2c[nH]n(-c3ccc(Br)cc3)c2=O)cc1,train,10
Cc1ccc(-c2cc(-c3ccco3)c3c(n2)oc2c(=O)[nH]cnc23)cc1,train,5
Cc1ccc(-c2cc(=O)c3cc(Cl)c(C)cc3o2)cc1,train,5
Cc1ccc(-c2cc(=O)c3cc(OCC(=O)OC(C)C)ccc3o2)cc1,train,6
Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1,train,3
Cc1ccc(-c2cc(C(=O)NC3CCC(C)CC3)c(C)[nH]2)cc1,train,13
Cc1ccc(-c2cc(C(=O)NCCc3c[nH]c4ccccc34)nn2C2CCS(=O)(=O)C2)cc1,train,9
Cc1ccc(-c2cc(C(=O)NCCc3c[nH]c4ccccc34)nn2C2CCS(=O)(=O)C2)cc1C,test,9
Cc1ccc(-c2cc(C(=O)Nc3cccnc3)c3cc(Br)ccc3n2)cc1,test,1
Cc1ccc(-c2cc(C(=O)Nc3nnc(CC(C)C)s3)[nH]n2)c(O)c1C,val,10
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,train,34
Cc1ccc(-c2cc(C(F)F)n3ncc(C(=O)n4c(C)nc5ccccc54)c3n2)cc1,train,6
Cc1ccc(-c2cc(N3CCCC3)c(C#N)c3c2CSCC3)cc1,train,4
Cc1ccc(-c2cc(NC(=O)C(C)Oc3ccccc3Cl)on2)cc1,train,10
Cc1ccc(-c2ccc(=O)n(Cc3noc(C(=O)NCCN4CCC(C)CC4)n3)n2)cc1,train,5
Cc1ccc(-c2ccc(C=NNc3nc(O)c(Cc4cccc(C)c4)s3)o2)cc1,train,6
Cc1ccc(-c2ccc(F)cc2COc2ccc(CCC(=O)O)cc2)cc1,train,5
Cc1ccc(-c2ccc3c(c2)=CC(C(=O)Nc2ccc(C[N+](C)(C)C4CCOCC4)cc2)CCC=3)cc1,train,5
Cc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCN(C(=O)C(C)O)CC2)c(=O)n4C)cn1,train,5
Cc1ccc(-c2cn3c4c(sc3n2)CCCC4)cc1,train,8
Cc1ccc(-c2cnc(SCC(=O)Nc3cc(F)ccc3F)o2)cc1C,train,5
Cc1ccc(-c2csc(Cn3nc(CC4OCCCO4)c4ccccc4c3=O)n2)cc1,train,10
Cc1ccc(-c2csc(NC(=O)c3ccccc3)n2)c(C)c1,train,10
Cc1ccc(-c2csc3c(=O)n(Cc4ccccn4)cnc23)cc1,val,5
Cc1ccc(-c2csc3nc(C)n(-n4cccc4)c(=O)c23)o1,train,4
Cc1ccc(-c2csc3ncn(CC(=O)OC4CCCCC4)c(=O)c23)cc1C,train,5
Cc1ccc(-c2csc3ncnc(SCCC(=O)O)c23)cc1,train,9
Cc1ccc(-c2nc(C(=O)NCC3CCCO3)cc3c2[nH]c2ccccc23)cc1,train,1
Cc1ccc(-c2nc(CN(Cc3ccccn3)C(C)C)cs2)o1,train,1
Cc1ccc(-c2nc(CSc3nc4c(=O)[nH]c(C)nc4n3C)c(C)o2)cc1,train,6
Cc1ccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3-c3ccc(C)cc3)c(C)o2)cc1,train,6
Cc1ccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3C)c(C)o2)cc1,test,6
Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(COC3CCOC3)n2)o1,train,5
Cc1ccc(-c2nc(NC(=O)C(C(C)C)N3C(=O)c4ccccc4C3=O)sc2C)cc1,train,9
Cc1ccc(-c2nc3c(N)nnc(N)c3nc2-c2ccc(C)cc2)cc1,train,4
Cc1ccc(-c2nc3cc(-c4nc5cc(N6CCN(C)CC6)ccc5[nH]4)ccc3[nH]2)cc1,train,10
Cc1ccc(-c2nc3cc(NC(=O)c4nc[nH]n4)ccc3o2)c(Cl)c1,train,9
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,train,5
Cc1ccc(-c2nc3ccccc3[nH]2)cc1,train,15
Cc1ccc(-c2nc3ccccc3c(=O)n2CCCn2ccnc2)cc1,train,5
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,train,18
Cc1ccc(-c2ncc(OCC3CCNC3)cc2-c2ccc(C#N)cc2)cc1,train,5
Cc1ccc(-c2nccc3ccccc23)cc1,train,1
Cc1ccc(-c2ncccc2CNS(=O)(=O)c2ccc(Br)s2)cc1,train,9
Cc1ccc(-c2ncccn2)c(C(=O)N2CC(COc3ccc(F)cn3)CCC2C)c1,train,2
Cc1ccc(-c2ncn(-c3ccc(Nc4nccc(-c5cccc(N6CCOCC6)c5)n4)cc3)n2)cn1,train,5
Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3ccco3)=NN2C(=O)CNCCO)cc1,train,5
Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1,train,10
Cc1ccc(-c2nn(C(C)(C)CNC(=O)c3ccncc3)c3ncnc(N)c23)cc1,train,5
Cc1ccc(-c2nn(CC(=O)NCCc3c(C)n(C)c4ccccc34)c(=O)c3ccccc23)cc1S(=O)(=O)N1CCCCC1,train,7
Cc1ccc(-c2nn3cnnc3s2)cc1NC(=O)c1cccnc1,train,10
Cc1ccc(-c2nnc(CSc3nnc(-c4cccs4)o3)o2)o1,train,5
Cc1ccc(-c2nnc(NC(=O)c3ccc(Br)s3)o2)cc1,train,5
Cc1ccc(-c2nnc(SCc3noc(CCC(=O)Nc4nccs4)n3)o2)cc1,train,11
Cc1ccc(-c2nnc3sc(-c4cccs4)nn3c2=O)cc1,train,5
Cc1ccc(-c2noc(CSc3nc(=O)c(C)c(C)[nH]3)n2)cc1,test,14
Cc1ccc(-c2oc3ccccc3c(=O)c2OCC#N)cc1,test,5
Cc1ccc(-c2oc3ccccc3c(=O)c2OS(=O)(=O)c2ccc(C)cc2)cc1,train,5
Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(-c5nn[nH]n5)c4)c3O)c2=O)cc1C,train,10
Cc1ccc(-n2[nH]c(C)c(N=Nc3cccc(-c4cccc(C(=O)O)c4)c3O)c2=O)cc1C,train,12
Cc1ccc(-n2[nH]c(C)cc2=O)cc1,train,6
Cc1ccc(-n2c(-c3ccc(O)cc3O)n[nH]c2=O)cc1,train,12
Cc1ccc(-n2c(N)c(-c3nc4ccccc4[nH]3)sc2=S)cc1,train,10
Cc1ccc(-n2c(SCC(=O)N(C)c3ccccc3)nc3c(=O)[nH]cnc32)cc1,train,6
Cc1ccc(-n2c(SCC(=O)N3CCCc4ccccc43)nc3c(=O)[nH]cnc32)cc1,train,5
Cc1ccc(-n2c(SCC(=O)N3CCOc4ccc(C)cc43)nc3c(=O)[nH]cnc32)cc1,train,6
Cc1ccc(-n2c(SCC(=O)Nc3c(C)cc(C)cc3C)nc3c(=O)[nH]cnc32)cc1,train,4
Cc1ccc(-n2c(SCC(=O)Nc3c(F)c(F)cc(F)c3F)nc3c(=O)[nH]cnc32)cc1,train,6
Cc1ccc(-n2c(SCC(=O)Nc3cc(Cl)ccc3C)nc3c(=O)[nH]cnc32)cc1,test,5
Cc1ccc(-n2c(SCC(=O)Nc3ccc(Br)cc3F)nc3c(=O)[nH]cnc32)cc1,train,5
Cc1ccc(-n2c(SCC(=O)Nc3ccc(C(C)C)cc3)nc3c(=O)[nH]cnc32)cc1,train,5
Cc1ccc(-n2c(SCC(=O)Nc3ccc(C)c(F)c3)nc3c(=O)[nH]cnc32)cc1,test,5
Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3)nc3c(=O)[nH]cnc32)cc1,test,5
Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc3c(=O)[nH]cnc32)cc1,test,5
Cc1ccc(-n2c(SCC(=O)Nc3ccc(F)cc3F)nc3c(=O)[nH]cnc32)cc1,train,5
Cc1ccc(-n2c(SCC(=O)Nc3ccc4c(c3)OCO4)nc3c(=O)[nH]cnc32)cc1,train,6
Cc1ccc(-n2c(SCC(=O)Nc3cccc(Br)c3)nc3c(=O)[nH]cnc32)cc1,train,5
Cc1ccc(-n2c(SCC(=O)Nc3cccc(C(F)(F)F)c3)nc3c(=O)[nH]cnc32)cc1,train,5
Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3)nc3c(=O)[nH]cnc32)cc1,train,7
Cc1ccc(-n2c(SCC(=O)Nc3cccc(C)c3C)nc3c(=O)[nH]cnc32)cc1,train,5
Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3)nc3c(=O)[nH]cnc32)cc1,train,6
Cc1ccc(-n2c(SCC(=O)Nc3cccc(Cl)c3C)nc3c(=O)[nH]cnc32)cc1,train,5
Cc1ccc(-n2c(SCC(=O)Nc3cccc(F)c3)nc3c(=O)[nH]cnc32)cc1,val,5
Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3c(=O)[nH]cnc32)cc1,train,6
Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C)nc3c(=O)[nH]cnc32)cc1,train,6
Cc1ccc(-n2c(SCc3cc(C)ccc3C)nc3c(=O)[nH]cnc32)cc1,train,6
Cc1ccc(-n2c(SCc3ccc(Cl)cc3)nc3c(=O)[nH]cnc32)cc1,train,5
Cc1ccc(-n2c(SCc3ccc(F)cc3)nc3c(=O)[nH]cnc32)cc1,train,6
Cc1ccc(-n2c(SCc3cccc(C)c3)nc3c(=O)[nH]cnc32)cc1,train,5
Cc1ccc(-n2c(SCc3cccc(Cl)c3)nc3c(=O)[nH]cnc32)cc1,train,5
Cc1ccc(-n2c(SCc3cccc(F)c3)nc3c(=O)[nH]cnc32)cc1,train,5
Cc1ccc(-n2c(SCc3ccccc3Cl)nc3c(=O)[nH]cnc32)cc1,train,5
Cc1ccc(-n2c(SCc3ccccc3F)nc3c(=O)[nH]cnc32)cc1,train,5
Cc1ccc(-n2c(SCc3cn4ccccc4n3)nc3c(=O)[nH]cnc32)cc1,train,6
Cc1ccc(-n2c(SCc3nc(-c4ccc(Cl)cc4)oc3C)nc3c(=O)[nH]cnc32)cc1,train,6
Cc1ccc(-n2c(SCc3nc(-c4cccc(C)c4)oc3C)nc3c(=O)[nH]cnc32)cc1,train,6
Cc1ccc(-n2c(SCc3nc(-c4ccccc4)oc3C)nc3c(=O)[nH]cnc32)cc1,train,6
Cc1ccc(-n2c(SCc3nc(-c4ccccc4C)oc3C)nc3c(=O)[nH]cnc32)cc1,train,6
Cc1ccc(-n2c(SCc3nc(-c4ccccc4Cl)oc3C)nc3c(=O)[nH]cnc32)cc1,train,6
Cc1ccc(-n2c(SCc3nc(-c4cccs4)oc3C)nc3c(=O)[nH]cnc32)cc1,train,6
Cc1ccc(-n2c3c(c(=O)[nH]c2=O)C(C(F)(F)F)(C(F)(F)F)NC(=O)N3)cc1,train,8
Cc1ccc(-n2cc(C3=CCN(CC(=O)NC4CCN(Cc5ccccc5)CC4)CC3)cn2)cc1,train,4
Cc1ccc(-n2cc3c(C)nn(CCCC(=O)NCCc4ccc(F)cc4)c(=O)c3n2)cc1,train,5
Cc1ccc(-n2ccnc(NCCC3=CCCCC3)c2=O)cc1F,train,5
Cc1ccc(-n2cnc3c(sc4nccc(N(C)C)c43)c2=O)cc1,test,4
Cc1ccc(-n2nc(C(=O)NCC(=O)O)nc2-c2ccccc2)cc1,train,5
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)NCc2cc(F)ccc2Oc2ccc3c(cnn3CCO)c2)cc1,train,15
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,test,4
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)cc2)cc1,train,9
Cc1ccc(-n2nc(C)c3sc(N(C)CC(=O)N4CCC5(CC4)OCCO5)nc32)cc1,train,5
Cc1ccc(-n2nc(N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)ccc2=O)cc1Cl,train,13
Cc1ccc(-n2nc3c(SCC#N)nnc(C)c3c2C)cc1,train,4
Cc1ccc(-n2ncc3c2ncn2nc(C4CCCO4)nc32)cc1Cl,train,5
Cc1ccc(-n2nnnc2CNC(=O)NC(C)(C)C)cc1C,train,17
Cc1ccc(-n2sc3ccccc3c2=O)cc1,train,5
Cc1ccc(=O)n(-c2cccc(F)c2)c1,train,3
Cc1ccc(=O)n(-c2ccccc2)c1,train,4
Cc1ccc(=O)n(CC2CN(S(=O)(=O)c3ccc4c(c3)CCO4)C2)n1,train,5
Cc1ccc(C#Cc2ccc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1,train,10
Cc1ccc(C(=CCN2CCCC2)c2cccc(C=CC(=O)O)n2)cc1,train,5
Cc1ccc(C(=CCN2CCCC2)c2ccccn2)cc1,test,4
Cc1ccc(C(=O)C(C)N2CCCC2)cc1,val,1
Cc1ccc(C(=O)C(C)OC(=O)c2ccc(Br)cn2)cc1,val,5
Cc1ccc(C(=O)C(CC(=O)c2ccsc2)S(=O)(=O)c2ccc(C)cc2)cc1,train,5
Cc1ccc(C(=O)C(OC(=O)c2cnccn2)c2ccccc2)cc1C,train,5
Cc1ccc(C(=O)C2C(=O)C(=O)N(C3CCS(=O)(=O)C3)C2c2ccccc2F)cc1,train,11
Cc1ccc(C(=O)CC(C(=O)O)c2c[nH]c3ccccc23)c(C)c1,train,8
Cc1ccc(C(=O)CC(NCc2ccccc2)C(=O)O)cc1,train,5
Cc1ccc(C(=O)COc2c(C(=O)c3ccc(Cl)c(C)c3Cl)c(C)nn2C)cc1,val,5
Cc1ccc(C(=O)COc2cc(OCC(=O)c3ccc(C)cc3)c3c(C)cc(=O)oc3c2)cc1,train,6
Cc1ccc(C(=O)COc2cc3c(C)cc(=O)oc3cc2Cl)cc1,train,6
Cc1ccc(C(=O)COc2ccc3c(C)c(C)c(=O)oc3c2I)cc1,train,5
Cc1ccc(C(=O)COc2cccc(NC(=O)c3cccs3)c2)cc1C,val,17
Cc1ccc(C(=O)CSc2nccn(-c3cccc4ccccc34)c2=O)cc1,test,4
Cc1ccc(C(=O)Cn2cnc3c(cnn3C3CCS(=O)(=O)C3)c2=O)c(C)c1,test,12
Cc1ccc(C(=O)N(CCCN)C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1,train,6
Cc1ccc(C(=O)N(CCCN)C(c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1,test,6
Cc1ccc(C(=O)N2CC(Oc3cc(C)nc4ncnn34)C2)c(C)c1,test,4
Cc1ccc(C(=O)N2CCC(c3n[nH]c(-c4ccncc4)n3)CC2)s1,train,7
Cc1ccc(C(=O)N2CCC(c3noc(-c4ccco4)n3)C2)cn1,test,5
Cc1ccc(C(=O)N2CCCC2C(=O)O)cc1,train,1
Cc1ccc(C(=O)N2CCN(C(=O)CN3CCCC3)C2)cc1,val,5
Cc1ccc(C(=O)N2CCN(C(=O)c3ccc(C)c(C)c3)C(C)C2)cc1C,train,4
Cc1ccc(C(=O)N2N=C(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)CC2c2ccccc2)cc1,train,6
Cc1ccc(C(=O)N=C(Cc2ccco2)C(=O)NCCc2c(C)[nH]c3ccccc23)cc1,train,8
Cc1ccc(C(=O)NC(=O)OCCN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1,test,6
Cc1ccc(C(=O)NC(=S)N2CCCC2)cc1Br,train,8
Cc1ccc(C(=O)NC(=S)Nc2ccc3c(c2)C(=O)N(C)C3=O)cc1Cl,test,4
Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)Nc2ccc(Br)cc2)cc1,train,9
Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1,test,5
Cc1ccc(C(=O)NC2CC2)cc1-n1ncc(C(=O)c2cccc(C#N)c2)c1N,train,17
Cc1ccc(C(=O)NCC(=O)O)cc1,train,10
Cc1ccc(C(=O)NCC(C)(C)CNC(=O)c2ccc(C)o2)o1,test,5
Cc1ccc(C(=O)NCCCCCC(=O)Nc2ccccc2N)cc1,train,15
Cc1ccc(C(=O)NCCCNC(=O)c2sc3cc(Cl)ccc3c2Cl)cn1,train,10
Cc1ccc(C(=O)NCCc2c(C)[nH]c3c(C)cccc23)cc1[N+](=O)[O-],train,5
Cc1ccc(C(=O)NCCc2c(C)[nH]c3ccc(C)cc23)cc1,test,5
Cc1ccc(C(=O)NCCc2c(C)[nH]c3ccccc23)cc1,train,7
Cc1ccc(C(=O)NCCc2ccc3c(c2)CCCN3C)cc1C,train,5
Cc1ccc(C(=O)NCCc2nc3cccnc3n2C)s1,train,6
Cc1ccc(C(=O)NCCn2ccnc2)c(-n2cnnn2)c1C,test,5
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1,test,15
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,test,11
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1,train,10
Cc1ccc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3-c3cn[nH]c3)c(F)c2)c(=O)n1-c1ccc(F)cc1,train,9
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3cnn(C4CC4)c3)[nH]nc2c1,train,10
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1,train,12
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C,train,14
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2nn(C)cc12,train,10
Cc1ccc(C(=O)Nc2ccccc2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)cc1,train,5
Cc1ccc(C(=O)Nc2cnc(N3CCC(C(N)=O)(N4CCCCC4)CC3)c(C(=O)O)c2)cc1,val,9
Cc1ccc(C(=O)Nc2nccs2)cc1S(=O)(=O)N1CCCC1,train,9
Cc1ccc(C(=O)Nc2nnc(CC(=O)NN=Cc3ccc(Cl)cc3)s2)cc1,train,10
Cc1ccc(C(=O)Nc2noc3ccccc23)cc1,train,5
Cc1ccc(C(=O)Nc2sc(Nc3ccccc3)nc2C(N)=O)cc1,train,10
Cc1ccc(C(=O)Nc2scc(-c3cccs3)c2C(N)=O)o1,train,8
Cc1ccc(C(=O)O)cc1,train,6
Cc1ccc(C(=O)O)cc1C,test,1
Cc1ccc(C(=O)O)o1,val,3
Cc1ccc(C(=O)OCC2OC(n3cc(C=O)c(=O)[nH]c3=O)CC2OC(=O)c2ccc(C)cc2)cc1,train,5
Cc1ccc(C(=O)Oc2ccc(C(=O)C=Cc3ccc(C(C)C)cc3)cc2)cc1,train,2
Cc1ccc(C(=O)Oc2ccc(C(=O)C=Cc3ccc(Cl)cc3Cl)cc2)cc1,train,1
Cc1ccc(C(=O)Oc2ccc(C(=O)C=Cc3ccc4c(c3)OCO4)cc2)cc1,test,2
Cc1ccc(C(=O)Oc2ccc(C(CN(C)C)C3(O)CCCCC3)cc2)cc1,train,5
Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1,train,1
Cc1ccc(C(=O)Oc2ccc(C=C3Oc4ccc(Cl)cc4C3=O)cc2)cc1,train,5
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,train,43
Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1,train,9
Cc1ccc(C(=O)c2ccccc2)c(N)c1,train,2
Cc1ccc(C(=O)c2ccccc2)cc1,train,7
Cc1ccc(C(=O)c2cn(CC3CCCOC3)c3ccc(F)cc3c2=O)cc1,train,5
Cc1ccc(C(=O)c2cnc3cc4c(cc3c2N2CCOCC2)OCO4)cc1C,train,4
Cc1ccc(C(C)(C)C)c(O)c1,train,1
Cc1ccc(C(C)(C)O)cc1,test,2
Cc1ccc(C(C)(O)C(=O)C=CC(C)(C)O)c(O)c1,train,6
Cc1ccc(C(C)C)c(O)c1,train,19
Cc1ccc(C(C)C)c(OC(C)C(=O)Nc2ccnn2Cc2ccccc2)c1,train,9
Cc1ccc(C(C)C)c(OC2OC(CO)C(O)C(O)C2O)c1,test,25
Cc1ccc(C(C)C)c(OCC(=O)NN=C2CCCC2C(=O)C(F)(F)F)c1,train,8
Cc1ccc(C(C)C)c(OCCSc2nc(N)cc(N)n2)c1,train,5
Cc1ccc(C(C)C)cc1OCC(=O)NN=Cc1ccc2c(c1)OCCO2,train,5
Cc1ccc(C(C)C)cc2c(C)ccc1-2,train,22
Cc1ccc(C(C)NC(=O)C(NC(=O)OC(C)C)C(C)C)cc1,train,28
Cc1ccc(C(CC(=O)O)C2CCOC(C)(C)C2)cc1,train,6
Cc1ccc(C(CNS(=O)(=O)c2ccccc2Br)OCCO)cc1,train,5
Cc1ccc(C(CNc2oc(C(C)(C)C)nc2C#N)N2CCOCC2)cc1,train,13
Cc1ccc(C(N)=O)cc1N,test,7
Cc1ccc(C(N=C2NS(=O)(=O)N=C2Nc2ccc(C)c(C(=O)N(C)C)c2O)C(C)(C)C)o1,train,11
Cc1ccc(C(NC(=O)Cc2ccc(OCc3c(C)noc3C)cc2)c2ccccc2)c(C)c1,train,10
Cc1ccc(C(NC(=O)Cc2ccc3oc(C(O)c4c(C)noc4C)cc3c2)c2ccccc2)c(C)c1,train,6
Cc1ccc(C(O)=NO)cc1NCc1ccccc1,train,4
Cc1ccc(C(O)C(C)CN2CCCCC2)cc1,train,1
Cc1ccc(C(c2c(O)c3ccccc3oc2=O)c2c(O)c3ccccc3oc2=O)cc1,train,6
Cc1ccc(C)c(-c2cc(C(=O)NC3CCN(c4nc(C)nc5c4CCCC5)CC3)[nH]n2)c1,train,14
Cc1ccc(C)c(-c2nc(CSc3nc4c(=O)[nH]cnc4n3C)c(C)o2)c1,train,6
Cc1ccc(C)c(-n2c(=O)c3ccccc3n(Cc3nc(-c4cccs4)no3)c2=O)c1,val,5
Cc1ccc(C)c(-n2c(O)csc2=NNC(=O)c2ccccc2Cl)c1,train,9
Cc1ccc(C)c(-n2sc3cc(F)ccc3c2=O)c1,train,4
Cc1ccc(C)c(C(=O)N2CCC(c3cc4n(n3)CCCN(C)C4=O)CC2)c1,train,5
Cc1ccc(C)c(C(=O)Nc2cnc(-n3nc(C)cc3C)nc2)c1,train,9
Cc1ccc(C)c(C(C)NC(=O)Cc2ccc(Br)cc2)c1,train,4
Cc1ccc(C)c(C2c3oc(CO)cc(=O)c3OC(=N)C2C#N)c1,train,3
Cc1ccc(C)c(CNS(=O)(=O)c2cc(-c3csc(C)n3)sc2C)c1,train,10
Cc1ccc(C)c(COc2coc(CSc3nncn3C)cc2=O)c1,train,3
Cc1ccc(C)c(CSc2nc(=O)c(C#N)c(C3CCCC3)[nH]2)c1,train,7
Cc1ccc(C)c(CSc2nc3c(=O)[nH]cnc3n2C)c1,val,4
Cc1ccc(C)c(Cn2c(C(O)c3ccncc3)nc3ccc(-c4cnn(C)c4)cc32)c1,test,4
Cc1ccc(C)c(Cn2nc(C3CCN(S(C)(=O)=O)CC3)n(-c3cccs3)c2=O)c1,train,2
Cc1ccc(C)c(Cn2nnc(C(=O)Nc3cccc(C)c3C)c2N)c1,train,14
Cc1ccc(C)c(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1,train,16
Cc1ccc(C)c(N2C(=O)N(Cc3nnc(-c4ccc(F)cc4)o3)c3ccccc3S2(=O)=O)c1,test,4
Cc1ccc(C)c(N2CCN(Cc3cc(=O)oc4cc(C)cc(C)c34)CC2)c1,train,2
Cc1ccc(C)c(N=CCC(=O)c2ccccc2)c1,train,5
Cc1ccc(C)c(NC(=O)CN2CCN(Cc3cc(=O)oc4cc(C)ccc34)CC2)c1,train,4
Cc1ccc(C)c(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)c1,train,5
Cc1ccc(C)c(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1,train,5
Cc1ccc(C)c(NC(=O)Cn2c(=O)cc(C(=O)NCc3ccccc3)c3ccccc32)c1,train,7
Cc1ccc(C)c(NC(=O)Cn2cnc(-c3noc(-c4ccncc4)n3)c2)c1,train,19
Cc1ccc(C)c(NC(=O)N2CCc3c(c(=O)c4ccc(Cl)c(F)c4n3C)C2)c1,train,9
Cc1ccc(C)c(NC(=S)NNC(=O)c2csc(C)c2C)c1,train,9
Cc1ccc(C)c(Nc2nc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nc3nccnc23)c1,train,3
Cc1ccc(C)c(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1,train,4
Cc1ccc(C)c(OC(C)C(=O)Nc2ccc(-c3csc4nc(C)cc(=O)n34)cc2)c1,train,11
Cc1ccc(C)c(OCC(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,train,10
Cc1ccc(C)c(OCC(=O)NC2CCCCC2NC(=O)COc2cc(C)ccc2C)c1,train,20
Cc1ccc(C)c(OCC(=O)NCc2sc(-c3cccs3)nc2C)c1,test,5
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,train,34
Cc1ccc(C)c(OCCNC2CCN(C(=O)c3ccncc3)CC2)c1,test,5
Cc1ccc(C)c(OCCn2cc(C=C(C#N)C(=O)N3CCc4ccccc4C3)c3ccccc32)c1,train,4
Cc1ccc(C)c(Oc2ccncc2C(=O)N2CCN(C3CC3)c3ccccc32)c1,train,4
Cc1ccc(C)c(S(=O)(=O)N(C)Cc2c(C)nn(C)c2C)c1,train,6
Cc1ccc(C)c(S(=O)(=O)N2CCCC(Oc3cc(C)nc(C)n3)C2)c1,train,6
Cc1ccc(C)c(S(=O)(=O)NC(Cc2c[nH]c3ccccc23)C(=O)O)c1,train,5
Cc1ccc(C)c(S(=O)(=O)NC2(C(=O)O)CCCCC2)c1,train,5
Cc1ccc(C)c(S(=O)(=O)NCCNc2ccc(-n3cccc3)nn2)c1,train,17
Cc1ccc(C)c(S(=O)(=O)O)c1,test,5
Cc1ccc(C)c2c1NC(C(=O)O)C1CC=CC21,train,3
Cc1ccc(C)c2sc(N3CC(OC(=O)c4cn(C)nn4)C3)nc12,train,5
Cc1ccc(C)c2sc(OC3CCN(C(=O)Cn4c(=O)oc5ccccc54)CC3)nc12,train,4
Cc1ccc(C)n1CC(=O)Nc1nc(-c2ccccn2)cs1,val,10
Cc1ccc(C2(C)CC(C)(C)N(C(=O)Cn3c(O)ccc3O)c3ccccc32)cc1,train,5
Cc1ccc(C2(COC(=O)C(C)C)CO2)c(OC(=O)C(C)C)c1,train,62
Cc1ccc(C2=Nc3ccc(Cl)cc3OC2)cc1,train,5
Cc1ccc(C2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)o1,test,19
Cc1ccc(C2CC(=O)c3cccc(Cl)c3O2)cc1,train,2
Cc1ccc(C2CC(C(F)(F)F)n3nc(C(=O)N(C)Cc4c(C)nn(C)c4C)cc3N2)cc1,train,3
Cc1ccc(C2CC2C(=O)NNC(=S)Nc2ccc(F)c(Cl)c2)cc1,train,11
Cc1ccc(C2CN(c3ncnc4cnccc34)CCO2)cc1,train,5
Cc1ccc(C2Nc3ccccc3-n3c(-c4ccccc4)c4c(=O)n(C)c(=O)n(C)c4c32)o1,train,3
Cc1ccc(C2Nc3ccccc3C(=O)N2c2ccccc2)s1,train,5
Cc1ccc(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(-c2ccc(F)cc2)s1,train,21
Cc1ccc(C2OC3COC(c4ccc(C)c(C)c4)OC3C(C(O)CO)O2)cc1C,train,2
Cc1ccc(C2c3[nH]c4ccccc4c3Cc3c(O)n(-c4ccc(C(=O)NC(C)CCc5ccccc5)cc4)c(=O)n32)cc1,train,39
Cc1ccc(C2c3[nH]c4ccccc4c3Cc3c(O)n(-c4ccc(C(=O)NCCc5ccccc5)cc4)c(=O)n32)cc1,train,51
Cc1ccc(C2c3c(c(O)n(-c4c(C)cc(C)cc4C)c3O)N3CCCN23)cc1,train,6
Cc1ccc(C2c3c(c4ccccc4oc3=O)OC(=N)C2C#N)o1,train,6
Cc1ccc(C=C2C(=O)C3(C)CCC2C3(C)C)cc1,train,20
Cc1ccc(C=C2CNCC(=Cc3ccc(C)cc3)C2=O)cc1,train,5
Cc1ccc(C=C2Oc3cc(O)ccc3C2=O)cc1,train,6
Cc1ccc(C=C2SC(=S)N(CCCCCC(=O)Nc3ccc(C(=O)O)c(O)c3)C2=O)cc1,test,10
Cc1ccc(C=CC(=O)O)cc1,train,3
Cc1ccc(C=CC(=O)Oc2ccc(C=Nc3cccc(C(F)(F)F)c3)cc2)cc1,train,2
Cc1ccc(C=CC(=O)c2ccc3c(c2)OCO3)s1,train,2
Cc1ccc(C=CC(=O)c2ccccc2)c(C)c1,train,3
Cc1ccc(C=NNC(=O)c2c(Br)cnn2C)o1,train,5
Cc1ccc(C=NNC(=O)c2ccc(C(=O)NN=Cc3ccc(C)s3)o2)s1,train,10
Cc1ccc(C=NNC(=O)c2ccccc2Oc2ccccc2)o1,train,5
Cc1ccc(C=O)o1,train,7
Cc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)c(C)c1,val,10
Cc1ccc(CC(Cc2nc3ccccc3[nH]2)c2nc3ccccc3[nH]2)cc1,train,9
Cc1ccc(CCC(=O)NCc2ccnc(-c3cccs3)c2)cc1F,train,11
Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(Cc4nc(C)ccc4O)c3c2)c1,train,17
Cc1ccc(CN(Cc2cc(=O)n3nc(C(C)C)sc3n2)CC(C)C)cc1,train,7
Cc1ccc(CN(Cc2ccc(-c3ccccc3S(=O)(=O)NC#N)cc2)C(=O)c2ccccc2Cl)cc1,val,7
Cc1ccc(CN2C(=O)NC3(CCCN(C(=O)c4cccc(F)c4)C3)C2=O)cc1,val,8
Cc1ccc(CN2CCNCC2)cc1NC(=O)CNc1ccc(F)c(F)c1,train,17
Cc1ccc(CN2CCc3ncn(CC(=O)NCc4ccc(F)cc4F)c(=O)c3C2)cc1,train,15
Cc1ccc(CNC(=O)C(Cc2ccccc2)NC(=O)c2ccc(C)cc2)cc1,train,5
Cc1ccc(CNC(=O)CCC2CCCN(C(=O)Nc3ccc(Cl)cc3)C2)o1,train,20
Cc1ccc(CNC(=O)CCc2nnc3c4cc(-c5ccc(C)c(C)c5)nn4ccn23)o1,train,17
Cc1ccc(CNC(=O)CN2CCOC(C(=O)N3CCOCC3)C2)cc1,train,5
Cc1ccc(CNC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)cc1,train,5
Cc1ccc(CNC(=O)N2CCCC3(CCN(Cc4ccc(Cl)c(Cl)c4)C3)C2)cc1,train,4
Cc1ccc(CNC(=O)c2c(C)sc3ncnc(N4CCCCC4)c23)cc1,train,9
Cc1ccc(CNC(=O)c2ccc(-n3ccnc3SCC(=O)NC(C)(C)C)cc2)cc1,train,16
Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1,train,5
Cc1ccc(CNS(=O)(=O)c2c(C)nc3sc(C)nn23)o1,val,4
Cc1ccc(CNc2nc(Nc3ccc(C)cc3)c3cnn(C)c3n2)cc1,train,5
Cc1ccc(CNc2ncnc3ccc(-c4ccc(CO)o4)cc23)o1,test,12
Cc1ccc(COc2ccc(C3Nc4ccccc4N=C4CC(C)(C)CC(=O)C43)cc2Cl)cc1,train,7
Cc1ccc(CSCC(=O)NN=Cc2sccc2C)cc1,val,6
Cc1ccc(CSCCNC(=O)CN2C(=O)c3cccc4cccc2c34)cc1,train,5
Cc1ccc(CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)cc1,train,5
Cc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(N)=O)cc1,train,5
Cc1ccc(CSc2nc3ccccc3c3nc(CC(=O)NCc4cccs4)c(O)n23)c(C)c1,test,9
Cc1ccc(C[n+]2csc(CCO)c2C)c(N)n1,test,4
Cc1ccc(Cc2cc3c(=O)n(C4CCCCC4O)cnc3c3ccccc23)cn1,train,5
Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,test,42
Cc1ccc(Cl)c2c1NC(=O)C2(O)CC(=O)c1ccco1,train,2
Cc1ccc(Cl)cc1N,val,1
Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2ccc(S(=O)(=O)NCC(C)C)cc2)CC1,train,13
Cc1ccc(Cl)cc1NC(=O)C(=O)CC(=O)c1ccc(F)cc1,train,5
Cc1ccc(Cl)cc1NC(=O)CSc1nc2c(=O)[nH]cnc2n1C,train,5
Cc1ccc(Cl)cc1NC(=O)N1CCC(CC(=O)N2CCCC2)CC1,train,10
Cc1ccc(Cl)cc1NC(=O)c1cc2ccc(O)cc2oc1=O,val,9
Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2onc(C(=O)N3CCCC3)c2c1,test,10
Cc1ccc(Cl)cc1S(=O)(=O)N(C)C1CN(c2cc3c(nn2)CCC3)C1,train,4
Cc1ccc(Cl)cc1S(=O)(=O)N1CC(n2cc(-c3ccccc3)nn2)C1,train,6
Cc1ccc(Cl)cc1S(=O)(=O)NC1CCN(Cc2ccsc2)C1,test,9
Cc1ccc(Cn2[nH]c(CCCc3ccc(OC(C)(C)C(=O)O)cc3)nc2=O)cc1,train,9
Cc1ccc(Cn2c(OCc3nc(N)nc(N4CCOCC4)n3)nc3c2c(=O)n(C)c(=O)n3C)cc1,train,1
Cc1ccc(Cn2cc(-c3ccncc3)cc2C(=O)N2CCN(C3CCCCC3)CC2)cc1,train,3
Cc1ccc(Cn2nc(Br)nc2Sc2ccccc2N)cc1,train,2
Cc1ccc(Cn2nc(C(=O)NC3C4(C)CCC(C4)C3(C)C)cc2-c2ccc(Cl)c(C)c2)cc1,train,3
Cc1ccc(F)c(NC(=O)Nc2ccc(-c3cccc4[nH]nc(N)c34)cc2)c1,train,12
Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1,train,8
Cc1ccc(F)cc1NC(=O)CS(=O)(=O)c1cccs1,train,10
Cc1ccc(N(C)C(=O)N2CCN(C(=O)N(C)c3ccc(C)cc3)CC2)cc1,train,5
Cc1ccc(N(C)C(=O)c2cc(C)n3nc(-c4ccccn4)cc3n2)cc1,train,4
Cc1ccc(N(C)C=N)c(C)c1,val,4
Cc1ccc(N(CC2=NCCN2)c2ccc(O)cc2)cc1,train,1
Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,train,12
Cc1ccc(N(CCO)CCO)cc1,train,11
Cc1ccc(N(Cc2ccccc2OC(=O)c2cccnc2)C2=NS(=O)(=O)c3ccccc32)cc1,train,6
Cc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1,train,1
Cc1ccc(N)c(C)c1,train,12
Cc1ccc(N)c(Cl)c1,train,1
Cc1ccc(N)c(N)c1,test,3
Cc1ccc(N)c(S(=O)(=O)O)c1,test,7
Cc1ccc(N)c([N+](=O)[O-])c1,train,3
Cc1ccc(N)cc1,train,3
Cc1ccc(N)cc1C(=O)NC(C)c1cccc2ccccc12,train,5
Cc1ccc(N)cc1N,test,10
Cc1ccc(N)cc1O,train,3
Cc1ccc(N)cc1S(=O)(=O)O,train,5
Cc1ccc(N2C(=O)CCSC23C(=O)Nc2ccccc23)cc1,train,10
Cc1ccc(N2C(=O)N(c3cccc(C)c3C)C3CS(=O)(=O)CC32)cc1,train,10
Cc1ccc(N2C3=C(C(=O)CC(C)(C)C3)C(c3ccc(O)cc3)C3=C2CC(C)(C)CC3=O)cc1,train,4
Cc1ccc(N2CC(C(=O)NCc3ccco3)CC2=O)cc1Cl,train,14
Cc1ccc(N2CC(C(=O)NN=Cc3ccc(Br)cc3)CC2=O)c(C)c1,val,8
Cc1ccc(N2CC(N(C)C(=O)COc3cccc4c3OC(C)(C)C4)C2)nn1,train,4
Cc1ccc(N2CC(NC(=O)N(C)C3CCN(C)CC3)CC2=O)cc1C,val,6
Cc1ccc(N2CCC(NS(=O)(=O)c3cccc(F)c3)C2=O)cc1,train,10
Cc1ccc(N2CCCS2(=O)=O)cc1NS(=O)(=O)c1ccc(F)cc1C,train,5
Cc1ccc(N2CCN(C(=O)Nc3cc(F)cc(F)c3)CC2)nn1,train,14
Cc1ccc(N2CCN(CC(=O)N3CCC(Oc4ccc(C)cn4)C3)C2=O)cc1,val,5
Cc1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)cc1C,train,5
Cc1ccc(N2CCn3c2nnc(C(=O)NCCCOC(C)C)c3=O)cc1,train,10
Cc1ccc(N=C(C(=Nc2ccc(C)cc2)N2CCOCC2)N2CCOCC2)cc1,val,4
Cc1ccc(N=C2CC(=O)c3sc(C)nc3C2=O)cc1,train,1
Cc1ccc(N=C=O)cc1N=C=O,train,2
Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1,train,13
Cc1ccc(N=Cc2c(O)c3ccccc3oc2=O)c(C)c1,test,5
Cc1ccc(N=Cc2c(O)c3ccccc3oc2=O)cc1C,train,2
Cc1ccc(N=Nc2ccc(N=Cc3c(O)c(O)c(C(C)C)c4cc(C)c(-c5c(C)cc6c(c5O)C(=CNc5ccc(N=Nc7ccc(C)cc7)cc5)C(=O)C(O)=C6C(C)C)c(O)c34)cc2)cc1,train,28
Cc1ccc(N=c2sc(CC(=O)O)c(O)n2C2CCCCC2)cc1,val,10
Cc1ccc(N=c2sccn2C)c(C)c1,train,8
Cc1ccc(NC(=O)C(=O)NC2CC(C)(C)NC(C)(C)C2)cc1,train,6
Cc1ccc(NC(=O)C(C)C)cc1C1CCN(Cc2ccc(Oc3ccc(F)c(F)c3)cc2)CC1,train,11
Cc1ccc(NC(=O)C(C)Sc2nnc(C)n2-c2cccc(Cl)c2)cc1,train,10
Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)OCC(C)C)cc1,train,8
Cc1ccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)Oc2ccccc2)cc1,train,8
Cc1ccc(NC(=O)C2(NC(=O)c3ccccn3)CCCCC2)cc1Br,train,5
Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1,train,14
Cc1ccc(NC(=O)C2C3NC(=S)N(C)C2(C)Oc2ccccc23)c(C)c1,train,7
Cc1ccc(NC(=O)C2CCCN(c3ccc(-n4cncn4)nn3)C2)c(Cl)c1,train,13
Cc1ccc(NC(=O)CC2COc3ccccc3O2)cc1Cl,train,3
Cc1ccc(NC(=O)CCC(=O)NNC(=O)c2ccco2)c(C)c1,train,5
Cc1ccc(NC(=O)CCC(=O)O)cc1,train,4
Cc1ccc(NC(=O)CCCCCC(=O)Nc2ccccc2N)cc1,train,18
Cc1ccc(NC(=O)CCCCCCC(=O)Nc2ccccc2N)cc1,val,18
Cc1ccc(NC(=O)CCc2ccc3[nH]cnc3c2)cc1Cl,test,13
Cc1ccc(NC(=O)CN2C(=O)N=C(Cc3cc4c(cc3Cl)OCO4)C2=O)cc1,train,4
Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1,train,7
Cc1ccc(NC(=O)CN2C(=O)SC(=Cc3cc4c(cc3Cl)OCO4)C2=O)cc1C,train,7
Cc1ccc(NC(=O)COc2c(C)n(CCO)ccc2=O)nc1,train,4
Cc1ccc(NC(=O)COc2cc(C)nc(N3CCc4ccccc4C3)n2)c(Cl)c1,train,5
Cc1ccc(NC(=O)COc2ccc3c(=O)c(Oc4ccc(C(C)(C)C)cc4)coc3c2)cc1,train,7
Cc1ccc(NC(=O)CSc2ccc(-c3ccc(-n4cccn4)cc3)nn2)c(C)c1,train,4
Cc1ccc(NC(=O)CSc2nc(=O)c3ccccc3[nH]2)cc1,train,5
Cc1ccc(NC(=O)CSc2nc(=O)cc(C)[nH]2)cc1,train,5
Cc1ccc(NC(=O)CSc2nc(N)c3c4c(sc3n2)COC(C(C)C)C4)cc1,val,8
Cc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccc(C)cc2)cc1,test,7
Cc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccccc2)c(C)c1,train,5
Cc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2-c2ccccc2)cc1F,train,5
Cc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)c(Cl)c1,train,5
Cc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)cc1,train,5
Cc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)cc1C,test,6
Cc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)cc1F,train,5
Cc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2CC2CCCO2)c(Cl)c1,train,5
Cc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1,train,6
Cc1ccc(NC(=O)Cc2c(Sc3ccccc3)c3ccccc3n2C)cc1,train,8
Cc1ccc(NC(=O)Cn2c(=O)cc(C(=O)NCc3ccccc3)c3ccccc32)cc1,train,7
Cc1ccc(NC(=O)Cn2c(=O)cc(C(=O)NCc3ccccc3)c3ccccc32)cc1C,train,7
Cc1ccc(NC(=O)Cn2c(=O)cc(C(=O)NCc3ccccc3)c3ccccc32)cc1F,train,8
Cc1ccc(NC(=O)Cn2c(Br)nc3c2c(=O)n(C)c(=O)n3C)cc1,train,5
Cc1ccc(NC(=O)Cn2nc3ccc(SC4CCCCC4)nn3c2=O)c(Cl)c1,train,5
Cc1ccc(NC(=O)N(C)C)cc1Cl,test,35
Cc1ccc(NC(=O)N(C)C)cc1NC(=O)N(C)C,train,3
Cc1ccc(NC(=O)N2CCN(c3nc(N)nc4sc(-c5cccnc5)nc34)CC2)cc1,train,7
Cc1ccc(NC(=O)N2CCOC3(CCOCC3)C2)cc1C,train,10
Cc1ccc(NC(=O)NCC(c2ccc3c(c2)OCO3)N2CCN(C)CC2)cc1,train,14
Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)ccc2N(CC(C)C)CC(C)C)cc1,test,15
Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)=NC(=O)C=2Cc1ccc[nH]1,train,16
Cc1ccc(NC(=O)Nc2cc(C3CC3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1,train,11
Cc1ccc(NC(=O)Nc2ccc(NC(=O)N3CCC(C(=O)NCC4CC4)CC3)cc2)cc1,train,18
Cc1ccc(NC(=O)Nc2nnc(Sc3ncnc4cc(OCCCN5CCOCC5)ccc34)s2)cc1,train,7
Cc1ccc(NC(=O)c2[nH]cnc2C(=O)Nc2nc3ccccc3[nH]2)c(C)c1,train,1
Cc1ccc(NC(=O)c2c(O)c3sccc3n(C)c2=O)c(Cl)c1,train,8
Cc1ccc(NC(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc2C)nc1,train,1
Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=N)cc1C,train,7
Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1,train,7
Cc1ccc(NC(=O)c2cc3ccccc3oc2=N)cc1C,train,5
Cc1ccc(NC(=O)c2ccc(CN(CCN(C)C)C(=O)c3cccnc3)cc2)cc1Nc1nccc(-c2cccnc2)n1,train,11
Cc1ccc(NC(=O)c2ccc(CN3CCC(N(C)C)C3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cncnc2)n1,train,28
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nc(-c2cccnc2)cs1,train,22
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,train,46
Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1ncnc2[nH]ccc12,train,1
Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)cc2)cc1Nc1nccc(-c2cccnc2)n1,train,14
Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCN3CCCC3)ccc2c1,train,9
Cc1ccc(NC(=O)c2cccc(C(C)(C)C#N)c2)cc1Nc1ccc2ncn(C)c(=O)c2c1,train,16
Cc1ccc(NC(=O)c2cccc(N(C)C)c2)cc1NC(=O)c1ccc(O)cc1,train,11
Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1,train,14
Cc1ccc(NC(=O)c2cn(-c3cc(N(C)C)ncn3)cn2)cc1F,train,4
Cc1ccc(NC(=S)Nc2ccc3nsnc3c2)cc1,train,8
Cc1ccc(NC=O)c(C)c1,train,18
Cc1ccc(NCC(=O)NN=Cc2c(C)cc(O)cc2O)cc1,train,7
Cc1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1C,val,3
Cc1ccc(NCCCc2ccccc2)c(N)c1,train,4
Cc1ccc(NCCN(C)CCNc2ccnc3cc(Cl)ccc23)c2c(=O)c3ccccc3sc12,train,5
Cc1ccc(NN=c2c(=O)ccc(=NNc3ccc(S(=O)(=O)O)cc3)c2=O)c(C)c1,test,6
Cc1ccc(NS(=O)(=O)N(C)C)cc1,train,7
Cc1ccc(NS(=O)(=O)c2cc(OCC(=O)Nc3nncs3)c(C)cc2Cl)cc1,val,8
Cc1ccc(NS(=O)(=O)c2ccc3c(c2)C2C=CCC2C(c2ccc(C(=O)O)cc2)N3)cc1C,train,1
Cc1ccc(NS(=O)(=O)c2cccc(C#N)c2)c2[nH]cc(C#N)c12,train,5
Cc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)c3ccc(Br)cc3)c2)c(C)c1,val,5
Cc1ccc(Nc2c(C(N)=O)cnc3cc(-c4ccncc4)ccc23)cc1C,train,9
Cc1ccc(Nc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1,train,5
Cc1ccc(Nc2cc(-c3cccc(N4C(=O)c5ccccc5C4=O)c3)ncn2)cc1NS(C)(=O)=O,val,12
Cc1ccc(Nc2cc(NC3CCCCC3N)nnc2C(N)=O)nc1C,train,4
Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1,test,4
Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)O)c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)O)c1,train,2
Cc1ccc(Nc2ccc(O)cc2)cc1,val,1
Cc1ccc(Nc2ccccc2)cc1,train,1
Cc1ccc(Nc2nc(C(=O)NCCc3c(C)noc3C)nc3ccccc23)cc1,train,12
Cc1ccc(Nc2nc(N)c3ccccc3n2)cc1Cl,train,8
Cc1ccc(Nc2nc(N3CCCCC3)nc3c2cnn3C)c(C)c1,test,4
Cc1ccc(Nc2nc(N3CCN(CCO)CC3)nc3c2cnn3C)cc1C,train,5
Cc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1,train,5
Cc1ccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)cc1C,train,6
Cc1ccc(Nc2nc(Nc3cc(Cl)ccc3C)nc(N3CCOCC3)n2)cc1C,train,6
Cc1ccc(Nc2nc(Nc3ccccc3)c3cnn(C)c3n2)cc1C,train,3
Cc1ccc(Nc2nc(Nc3ccccc3)nc3c2cnn3C)c(C)c1,train,8
Cc1ccc(Nc2nc(Nc3ccccc3C)c3cnn(C)c3n2)cc1,train,4
Cc1ccc(Nc2nc3c(N)nnc(N)c3nc2Nc2ccc(C)cc2)cc1,train,9
Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)cn1,train,12
Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)[nH]nc4c3)n2)cc1S(N)(=O)=O,train,10
Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,val,14
Cc1ccc(Nc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1Cl,val,1
Cc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1Br,train,6
Cc1ccc(O)c(-n2nc3ccccc3n2)c1,train,17
Cc1ccc(O)c(C(=O)C=Cc2ccccc2)c1,train,2
Cc1ccc(O)c(C(=O)c2cnc3c(c2)COc2ccc(C)cc2-3)c1,train,5
Cc1ccc(O)c(C(C)(C)C)c1,train,1
Cc1ccc(O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1,test,19
Cc1ccc(O)c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1,train,5
Cc1ccc(O)c(NC(=O)CCc2ccccc2)c1,train,11
Cc1ccc(O)c(O)c1,train,22
Cc1ccc(O)c([N+](=O)[O-])c1,train,5
Cc1ccc(O)c2c1CC(C)OC2=O,train,1
Cc1ccc(O)cc1,train,3
Cc1ccc(O)cc1Nc1ccnc(Nc2cccc(C(N)=O)c2)n1,test,14
Cc1ccc(O)cn1,test,6
Cc1ccc(OC(=O)c2ccccc2O)cc1,train,11
Cc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1,train,9
Cc1ccc(OCC(=O)NC(=S)Nc2cc(-c3nc4ncccc4o3)ccc2C)cc1C,val,2
Cc1ccc(OCC(=O)NC(Cc2ccccc2)C(=O)O)cc1,train,5
Cc1ccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)cc1,train,13
Cc1ccc(OCC(=O)NN=C2CCOc3c(C)cccc32)cc1,test,10
Cc1ccc(OCC(=O)c2cc(C)c(O)cc2O)cc1,train,4
Cc1ccc(OCC(O)C(C)NC(C)C)c2c1CCC2,train,11
Cc1ccc(OCC(O)CN(CCO)Cc2ccccc2)c(C)c1,train,5
Cc1ccc(OCC(O)Cn2c(COc3ccccc3)nc3ccccc32)cc1,train,6
Cc1ccc(OCC2CCN(C(=O)CC3CSc4ncc(C)c(=O)n43)C2)nn1,train,5
Cc1ccc(OCCNC(=O)C(=O)NCCC(C)C)cc1,train,4
Cc1ccc(OCCOCCNC2CCCC2)c(I)c1,train,8
Cc1ccc(OCCOCn2cc(Br)c(=O)[nH]c2=O)cc1,train,3
Cc1ccc(OCCSc2nc3c(N)ncnc3[nH]2)cc1,train,7
Cc1ccc(OCCSc2ncccn2)c(Br)c1,val,4
Cc1ccc(OCCSc2ncnc3[nH]cnc23)cc1,train,5
Cc1ccc(OCCSc2ncnc3[nH]cnc23)cc1C,train,5
Cc1ccc(OCCn2c(=S)[nH]c3c(N)ncnc32)cc1,val,3
Cc1ccc(OCCn2cc(Br)c(=O)[nH]c2=O)cc1,train,4
Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1,val,32
Cc1ccc(OS(=O)(=O)O)cc1,train,12
Cc1ccc(Oc2ccc(NC(=O)CNc3ccccc3N3CCCC3=O)cc2)cc1,train,3
Cc1ccc(Oc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1,train,5
Cc1ccc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)cc1C(=O)O,test,8
Cc1ccc(Oc2nc3cc(-c4ccc5c(ccn5C)c4)c(Cl)cc3[nH]2)cc1C(=O)O,train,10
Cc1ccc(S(=O)(=O)C2CS(=O)(=O)CC2NCCc2c[nH]c3ccccc23)cc1,train,11
Cc1ccc(S(=O)(=O)C=CC#N)cc1,train,1
Cc1ccc(S(=O)(=O)CCCC(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1,train,14
Cc1ccc(S(=O)(=O)N(C)N=O)cc1,train,6
Cc1ccc(S(=O)(=O)N(C)c2c(C)ccc(S(=O)(=O)n3nc(C)cc3C)c2C)cc1,train,5
Cc1ccc(S(=O)(=O)N(CC(=O)NCCSc2ccccn2)c2cc(C)cc(C)c2)cc1,val,7
Cc1ccc(S(=O)(=O)N(CCCC(=O)On2c(O)ccc2O)C(=O)c2c3ccccc3[n+](CCCS(=O)(=O)O)c3ccccc23)cc1,train,5
Cc1ccc(S(=O)(=O)N(c2nc(N(C)C)nc(N(C)C)n2)n2cnnc2)cc1,train,5
Cc1ccc(S(=O)(=O)N2C3CCC2CC(n2ccnc2)C3)c(C)c1,val,5
Cc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,train,2
Cc1ccc(S(=O)(=O)N2CCCC(c3ccn(C)n3)C2)s1,train,5
Cc1ccc(S(=O)(=O)N2CCCC2c2ccc(F)cc2)cc1,train,4
Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(-c4ccccc4)[nH]n3)CC2)cc1,train,1
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NN=Cc3cccc4ccccc34)CC2)cc1,train,11
Cc1ccc(S(=O)(=O)N2CCN(c3nc(C)nc4sc5c(c34)CCCC5)CC2)cc1,test,3
Cc1ccc(S(=O)(=O)N2CCc3ccccc32)c(C)c1NS(C)(=O)=O,train,8
Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC2C(=O)NCc2ccc(Br)cc2)cc1,train,5
Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,train,11
Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,train,21
Cc1ccc(S(=O)(=O)NC(C(=O)N2CCC(C(=O)NC(CC(=O)O)C(=O)O)CC2)C(C)C)cc1,train,1
Cc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)c(C)c1N(C)S(C)(=O)=O,train,10
Cc1ccc(S(=O)(=O)NC(CCC(=O)O)C(=O)O)cc1,train,5
Cc1ccc(S(=O)(=O)NC(Cc2ccccc2)C(=O)O)cc1,train,5
Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)c2ccccc2Cl)cc1,train,4
Cc1ccc(S(=O)(=O)NCC2c3ccccc3CCN2S(=O)(=O)c2ccc(C)cc2)cc1,train,8
Cc1ccc(S(=O)(=O)NN=C2C(C)CCC3(O)C(C)CCC(C(C)C)C23)cc1,train,12
Cc1ccc(S(=O)(=O)NN=C2CC(=NNS(=O)(=O)c3ccc(C)cc3)c3ccccc32)cc1,train,9
Cc1ccc(S(=O)(=O)NO)o1,val,4
Cc1ccc(S(=O)(=O)Nc2cc(-c3ccc(C#N)s3)ccc2C)cc1,train,5
Cc1ccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2C(=O)Nc2nc(-c3ccccc3)cs2)cc1,val,12
Cc1ccc(S(=O)(=O)Nc2ccc(-n3nc(C(F)(F)F)cc3C(F)(F)F)cc2)cc1,train,5
Cc1ccc(S(=O)(=O)Nc2ccc(CN3CCN(C(=O)c4cccc(C#N)c4)CC3)cc2)cc1,train,3
Cc1ccc(S(=O)(=O)Nc2ccccc2N2CCCCC2)s1,train,5
Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2ccc3nsnc3c2)cc1,train,5
Cc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(C=CC(=O)O)c2)cc1,train,4
Cc1ccc(S(=O)(=O)O)c(C)c1,train,5
Cc1ccc(S(=O)(=O)O)cc1,test,43
Cc1ccc(S(=O)(=O)OCCOCCOCCOc2ccc(C=Cc3ccc(N(C)C(=O)OC(C)(C)C)cc3)cn2)cc1,train,7
Cc1ccc(S(=O)(=O)c2c(C)cc(C)cc2C)cc1,train,5
Cc1ccc(S(=O)(=O)c2c(Nc3ccccc3)[nH]n3c(=O)cc(C)nc23)cc1,train,10
Cc1ccc(S(=O)(=O)c2cnc3ccccc3c2N2CCCC2)cc1C,train,5
Cc1ccc(S(=O)(=O)c2nc(-c3cccs3)oc2N2CCOCC2)cc1,train,5
Cc1ccc(S(=O)(=O)n2c(N)nc3ccccc32)cc1,train,11
Cc1ccc(S(=O)(=O)n2cc(-c3ccnc(N)c3)c3cc(Br)cnc32)cc1,val,1
Cc1ccc(S(C)=O)cc1,train,3
Cc1ccc(S(N)(=O)=O)cc1,train,26
Cc1ccc(SCCOCCN2CC(C)OC(C)C2)cc1,train,5
Cc1ccc(SCc2cc(=O)[nH]c(Nc3nc(C)c4cc(C)c(C)cc4n3)n2)cc1,train,6
Cc1ccc(Sc2ccccc2C2CCNCC2)cc1,train,6
Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1,val,7
Cc1ccc(Sc2cncc3sc(C(N)=O)cc23)cc1,train,11
Cc1ccc(Sc2ncccc2I)nc1,train,5
Cc1ccc(Sc2nccnc2N2CCCC(C(=O)N3CCN(c4cccc(C)c4)CC3)C2)cc1,train,5
Cc1ccc([N+](=O)[O-])cc1N,train,1
Cc1ccc([N+](=O)[O-])cc1N=Nc1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12,train,3
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)N=Cc1cnc2ccc(Br)cn12,train,5
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O,train,12
Cc1ccc2[nH+]c(O)c(CN(CC3CCCO3)S(=O)(=O)c3cccc4nsnc34)cc2c1,train,2
Cc1ccc2[nH]c(-c3ccc(NC(=O)Cc4cccs4)cc3)nc2c1,train,15
Cc1ccc2[nH]c(-c3nc(CCN(C)C(=O)c4cncc(Br)c4)no3)cc2c1,train,10
Cc1ccc2[nH]c(=O)c(CN(CC3CCCO3)S(=O)(=O)c3cccc4nsnc34)cc2c1,train,4
Cc1ccc2[nH]c(=O)cc(CSc3nc4cc(C(F)(F)F)ccc4n3C3CC3)c2c1,val,5
Cc1ccc2[nH]c(=O)cc(CSc3ncc(-c4ccccc4)n3C)c2c1,train,6
Cc1ccc2[nH]c(C)c(CCNC(=O)Nc3ccc(Cl)cc3)c2c1,train,8
Cc1ccc2[nH]c(C)c(CCNC(=O)c3cc(F)c(F)cc3Cl)c2c1,train,7
Cc1ccc2[nH]c(C)c(CCNC(=O)c3cc(S(=O)(=O)N(C)C)c(Cl)cc3Cl)c2c1,val,7
Cc1ccc2[nH]c(C)c(CCNC(=O)c3cc4cc(Br)ccc4oc3=O)c2c1,train,5
Cc1ccc2[nH]c(C)c(CCNC(=O)c3cc4ccccc4oc3=O)c2c1,train,3
Cc1ccc2[nH]c(C)c(CCNC(=O)c3cccc([N+](=O)[O-])c3)c2c1,train,6
Cc1ccc2[nH]c(C)c(CCNS(=O)(=O)c3ccc4c(c3)OCCO4)c2c1,train,7
Cc1ccc2[nH]c(C3CCCNC3)c(-c3ccncc3)c2c1,train,1
Cc1ccc2[nH]c(CCN)cc2c1,train,1
Cc1ccc2[nH]c(CN(CCN(Cc3nc4cc(C)ccc4[nH]3)Cc3nc4cc(C)ccc4[nH]3)Cc3nc4cc(C)ccc4[nH]3)nc2c1,test,8
Cc1ccc2[nH]c(CNCCCOc3ccccc3)cc(=O)c2c1,train,14
Cc1ccc2[nH]c(N)nc(=O)c2c1Sc1ccncc1,train,10
Cc1ccc2[nH]c3c(=O)n(N=Cc4ccccc4)c(=O)[nH]c3c2c1,test,5
Cc1ccc2[nH]c3c(NCCN(C)C)ncnc3c2c1,train,1
Cc1ccc2[nH]cc(CCN)c2c1,train,3
Cc1ccc2[nH]cc(CCNC(=O)CCc3nnc(C(=O)Nc4ccccc4)s3)c2c1,val,6
Cc1ccc2[nH]cc(CCNC(=O)c3cc4nc(C5CC5)cc(C(F)(F)F)n4n3)c2c1,train,3
Cc1ccc2[nH]nnc2c1,train,51
Cc1ccc2c(=O)[nH]c(Nc3nc(C)cc(-c4ccccc4)n3)nc2c1,val,5
Cc1ccc2c(=O)c(C(=O)Nc3ccc(C)c(C)c3)c[nH]c2n1,test,9
Cc1ccc2c(=O)c(O)c(-c3ccc(C(C)(C)C)cc3)oc2c1,train,2
Cc1ccc2c(=O)c(O)c(-c3ccc(F)cc3)oc2c1,train,2
Cc1ccc2c(=O)c(O)c(-c3ccc(OCc4ccccc4)cc3)oc2c1,train,2
Cc1ccc2c(=O)c([N+](=O)[O-])c(O)oc2c1,train,4
Cc1ccc2c(=O)c3cccc(CC(=O)O)c3oc2c1C,val,7
Cc1ccc2c(=O)cc(-c3c(Cl)cccc3Cl)oc2c1,train,2
Cc1ccc2c(Br)cc(Br)c(OC(=O)c3ccccc3)c2n1,train,3
Cc1ccc2c(C(=O)NC3CCN(C)CC3)cc(NC(=O)C(C)C)cc2n1,val,12
Cc1ccc2c(C)c(-c3ccc(Cl)cc3)c(=O)oc2c1,train,3
Cc1ccc2c(C)c(-c3ccc(Cl)cc3Cl)c(=O)oc2c1,train,3
Cc1ccc2c(C)c(C(=O)Nc3nonc3-c3cccs3)oc2c1,train,10
Cc1ccc2c(C)cc(=O)[nH]c2c1C,train,3
Cc1ccc2c(CN3CCC(C(N)=O)CC3)cc(=O)oc2c1C,train,5
Cc1ccc2c(CN3CCN(C(=O)OC(C)(C)C)CC3)cc(=O)oc2c1,train,4
Cc1ccc2c(CN3CCN(CC#N)CC3)cc(=O)oc2c1,train,4
Cc1ccc2c(CN3CCN(CC(=O)Nc4cc(C(F)(F)F)ccc4Cl)CC3)cc(=O)oc2c1,train,4
Cc1ccc2c(CN3CCN(CC(=O)Nc4cc(Cl)ccc4C)CC3)cc(=O)oc2c1,test,5
Cc1ccc2c(CN3CCN(CC(=O)Nc4ccc(C)c(F)c4)CC3)cc(=O)oc2c1,train,6
Cc1ccc2c(CN3CCN(CC(=O)Nc4ccc(F)cc4C)CC3)cc(=O)oc2c1,train,7
Cc1ccc2c(CN3CCN(Cc4ccc(Br)cc4F)CC3)cc(=O)oc2c1,train,3
Cc1ccc2c(CN3CCN(Cc4ccc(Cl)cc4)CC3)cc(=O)oc2c1,train,2
Cc1ccc2c(CN3CCN(Cc4ccc(F)cc4Cl)CC3)cc(=O)oc2c1,test,4
Cc1ccc2c(CN3CCN(Cc4cccc(Br)c4)CC3)cc(=O)oc2c1,train,2
Cc1ccc2c(CN3CCN(Cc4cccc(C#N)c4)CC3)cc(=O)oc2c1,train,4
Cc1ccc2c(CN3CCN(Cc4cccc(Cl)c4)CC3)cc(=O)oc2c1,train,3
Cc1ccc2c(CN3CCN(Cc4cccc(F)c4)CC3)cc(=O)oc2c1,train,3
Cc1ccc2c(CN3CCN(Cc4ccccc4C#N)CC3)cc(=O)oc2c1,train,2
Cc1ccc2c(CN3CCN(Cc4ccccc4F)CC3)cc(=O)oc2c1,test,3
Cc1ccc2c(CN3CCN(Cc4nc(-c5ccc(Cl)cc5)oc4C)CC3)cc(=O)oc2c1,train,4
Cc1ccc2c(CN3CCNCC3)cc(=O)oc2c1,test,3
Cc1ccc2c(Cl)c(C)c(-n3nc(C)c(C#N)c3N)nc2n1,train,5
Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,train,4
Cc1ccc2c(N3CCN(CCc4cccc(N5CCNC5=O)c4)CC3)cccc2n1,train,3
Cc1ccc2c(NCC(O)(CC(C)(C)c3cc(F)cc4c3OCC4)C(F)(F)F)cccc2n1,train,23
Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCNC2)n1,train,9
Cc1ccc2c(Nc3ccc(Cl)cc3)nccc2c1Nc1ncccc1-c1ncnc2[nH]cnc12,train,9
Cc1ccc2c(Nc3cccc(C)c3C)c(-c3nc(C)no3)cnc2n1,train,5
Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12,train,8
Cc1ccc2c(Nc3cccc(OC(F)(F)F)c3)nccc2c1Nc1ncccc1-c1ncnc2[nH]cnc12,train,9
Cc1ccc2c(c1)C(=O)C(=O)N2C(C)C,test,3
Cc1ccc2c(c1)C(=O)CC(c1ccc3c(c1)OCCO3)O2,train,10
Cc1ccc2c(c1)C(=O)N(CC(=O)O)C2=O,test,4
Cc1ccc2c(c1)C(=O)NC1(CCN(C(=O)c3ccc4c(c3)OCO4)CC1)N2C,train,6
Cc1ccc2c(c1)C(=O)OC2=O,train,8
Cc1ccc2c(c1)C(=O)c1ccccc1C2=O,val,4
Cc1ccc2c(c1)C(O)(CC(=O)c1ccc(C3CCCCC3)cc1)C(=O)N2,test,4
Cc1ccc2c(c1)C1(C(C)C)CCC2(C)OO1,val,1
Cc1ccc2c(c1)C1(CCN(CCc3nc(-c4ccccc4)oc3C)CC1)OC(=O)N2,train,13
Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)Cc1ccc(Cl)cc1,train,5
Cc1ccc2c(c1)CCC1CC(=O)CCC21C,train,2
Cc1ccc2c(c1)CCCN2C(=O)c1ccc(=O)n(Cc2ccc(F)cc2)n1,val,5
Cc1ccc2c(c1)N(C(=O)COC(=O)c1ccc(C)s1)CCO2,val,5
Cc1ccc2c(c1)N(C(=O)CSc1nc(=O)c3ccccc3[nH]1)CCO2,train,5
Cc1ccc2c(c1)N(Cc1ccc(C#N)cc1)C(=O)c1cccnc1O2,train,5
Cc1ccc2c(c1)NC(=O)c1cc(NC(=O)C3CC3)ccc1O2,train,12
Cc1ccc2c(c1)c(C)c(C)n2CC(O)CN1CCOCC1,val,4
Cc1ccc2c(c1)c1c(n2C)CC[N+](C)(C)C1,train,2
Cc1ccc2c(c1)c1c3n2CCN(CCC#N)C3CCC1,train,2
Cc1ccc2c(c1)c1c3n2CCN([N+](=O)[O-])C3CCC1,train,1
Cc1ccc2c(c1)cc(S(=O)(=O)c1ccccc1)c(=O)n2CC(=O)N1CCCCC1,train,4
Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C,train,4
Cc1ccc2c(c1C)NC(=O)C21NN=C(c2ccccc2)S1,train,3
Cc1ccc2c(c1CCC(=O)O)CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2,train,24
Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O,val,6
Cc1ccc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1,test,5
Cc1ccc2cc(C3NC(=O)c4ccccc4N3)c(Cl)nc2c1,train,1
Cc1ccc2cc(CCC(=O)N3CCCN(c4ncccn4)CC3)c(=O)[nH]c2c1,train,5
Cc1ccc2cc(S(=O)(=O)NCCn3nc(C)c(Cl)c3C)ccc2c1,test,13
Cc1ccc2cc3c(nc2c1)-c1ccccc1C3=O,train,1
Cc1ccc2ccc(C(Nc3ccccc3)c3ccccc3)c(O)c2n1,train,1
Cc1ccc2ccc3ccc(C)nc3c2n1,train,11
Cc1ccc2cccc(NC(=O)c3ccc(OC(C)C)cc3)c2n1,train,5
Cc1ccc2cccc(O)c2n1,train,2
Cc1ccc2ccccc2c1CSc1nc(=O)cc(N)[nH]1,train,5
Cc1ccc2ccccc2n1,train,8
Cc1ccc2cnccc2c1,train,1
Cc1ccc2nc(-c3ccc(C(=O)O)cc3)c(CC(=O)N(C)C)n2c1,train,9
Cc1ccc2nc(-c3ccc(C)c(NC(=O)c4ccc5c(c4)OCCO5)c3)oc2c1,train,3
Cc1ccc2nc(-c3ccc(N)cc3)sc2c1,train,2
Cc1ccc2nc(-c3ccc(NC(=O)CN4CCc5ccccc5C4)cc3)sc2c1,train,6
Cc1ccc2nc(C)c(-c3ccn(Cc4ccccc4)n3)n2c1,train,1
Cc1ccc2nc(C)c(C(=O)NN=Cc3cccnc3)cc2c1,train,13
Cc1ccc2nc(C)ccc2c1,test,19
Cc1ccc2nc(Cl)c(CNCc3cccs3)cc2c1,train,1
Cc1ccc2nc(N)sc2c1,train,4
Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc(NCC3(N)COC3)c2c1,train,13
Cc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccccc3)SCC4)sc2c1,val,1
Cc1ccc2nc(NC(=O)Cc3ccc4c(c3)CCO4)sc2c1,train,10
Cc1ccc2nc(NCCN)c3ncc(C)n3c2c1,train,6
Cc1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)c(Nc3c(C)n[nH]c3C)nc2c1,train,11
Cc1ccc2nc3sc(=O)sc3nc2c1,train,9
Cc1ccc2nc3sc(C(=O)NCC4CCCO4)cc3c(=O)n2c1,train,5
Cc1ccc2ncc(-c3ccccc3)nc2c1,train,1
Cc1ccc2oc(-c3cc(NC(=O)Cc4ccccc4)ccc3Cl)nc2c1,train,1
Cc1ccc2oc(-c3ccc(C(C)C)cc3)c(O)c(=O)c2c1,val,2
Cc1ccc2oc(-c3ccc(Cl)cc3)cc(=O)c2c1,train,5
Cc1ccc2oc(-c3ccccc3)c(O)c(=O)c2c1,train,5
Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1,train,8
Cc1ccc2oc(-c3ccccc3C)cc(=O)c2c1,train,1
Cc1ccc2oc(=O)c(-c3ccc(Cl)cc3)c(C)c2c1,train,3
Cc1ccc2oc(=O)c(C)c(O)c2c1,train,4
Cc1ccc2oc(=O)c([N+](=O)[O-])c(O)c2c1,train,4
Cc1ccc2oc(=O)ccc2c1,train,44
Cc1ccc2oc(C(Cl)(Cl)Cl)cc(=O)c2c1,test,2
Cc1ccc2oc(CN(Cc3ccccc3)C(=O)Nc3c(F)cc(F)cc3F)c(-c3ccc(Cl)cc3)c2c1,test,6
Cc1ccc2oc(Nc3ncc(C(=O)Nc4ccccc4C)c(C)n3)nc2c1,train,5
Cc1ccc2occ(-c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)c(=O)c2c1,train,3
Cc1ccc2occ(C)c(=O)c2c1,train,2
Cc1ccc2occ(C3Nc4ccccc4N=C4CC(c5ccccc5Cl)CC(=O)C43)c(=O)c2c1,train,7
Cc1ccc2occ(C=NNC(=O)COc3ccccc3-c3ccnn3-c3ccccc3)c(=O)c2c1,train,9
Cc1ccc2occc(=O)c2c1,test,1
Cc1ccc2sc(N)nc2c1,val,4
Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3c(c2)OCO3)n1,train,4
Cc1cccc(-c2[nH]c(C(C)(C)C)nc2-c2ccc3nccnc3c2)n1,train,8
Cc1cccc(-c2[nH]c(C34CCC(C(N)=O)(CC3)CC4)nc2-c2ccc3c(c2)OCO3)n1,train,10
Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1,train,11
Cc1cccc(-c2[nH]ncc2-c2ccc(F)c(-c3cnn(CCO)c3)c2)n1,train,4
Cc1cccc(-c2[nH]ncc2-c2ccc3ncccc3n2)n1,train,6
Cc1cccc(-c2[nH]ncc2-c2ccnc3ccccc23)n1,train,4
Cc1cccc(-c2cc(=O)c3cc(Br)ccc3o2)c1,train,2
Cc1cccc(-c2cc(=O)c3cc(C)ccc3o2)c1,train,5
Cc1cccc(-c2cc(=O)c3cc(Cl)c(C)cc3o2)c1,train,1
Cc1cccc(-c2cc3ccc(N(C)C)cc3c(NC(=O)CCC(=O)O)n2)c1,train,10
Cc1cccc(-c2ccnc3c(C(N)=O)cnn23)c1,train,4
Cc1cccc(-c2nc(C)c(CCNC(=O)c3ccco3)s2)c1,train,5
Cc1cccc(-c2nc(CNC(=O)CCC(F)(F)F)no2)c1,val,5
Cc1cccc(-c2nc(CSc3nc4c(=O)[nH]c(C)nc4n3C)c(C)o2)c1,train,6
Cc1cccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3-c3ccccc3)c(C)o2)c1,train,6
Cc1cccc(-c2nc(CSc3nc4c(=O)[nH]cnc4n3C)c(C)o2)c1,test,6
Cc1cccc(-c2nc(Cn3nnc(C(=O)NCc4cccc(Cl)c4)c3C)c(C)o2)c1,train,4
Cc1cccc(-c2nc(Nc3ccncn3)c3sccc3n2)n1,val,1
Cc1cccc(-c2nc3[nH]c(CN4CCCC4)cc(=O)n3n2)c1,train,10
Cc1cccc(-c2nc3c(c(SCC(=O)N(C)C)n2)CCCC3)c1,train,5
Cc1cccc(-c2nc3nc(C)cc(Nc4cccc5nsnc45)n3n2)c1,train,8
Cc1cccc(-c2nc3sc(N4CCCCC4)nn3c2NC(=O)c2ccnn2C)c1,train,11
Cc1cccc(-c2nccc3ccccc23)c1,train,1
Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1,train,5
Cc1cccc(-c2nnc(-c3nc(NCCc4c[nH]cn4)c4ccccc4n3)o2)c1,train,15
Cc1cccc(-c2noc(C3CCCN3S(=O)(=O)c3cc(C)c(C)cc3C)n2)c1,test,4
Cc1cccc(-n2c(O)cc(Sc3nnc(Nc4ccccc4)s3)c2O)c1,train,9
Cc1cccc(-n2ncc3c(=O)n4c(nc32)SCC4CC(=O)Nc2cccc(C)n2)c1,test,5
Cc1cccc(-n2ncc3c2ncn2c(-c4ccco4)nnc32)c1,val,5
Cc1cccc(C#Cc2ccccc2)n1,train,4
Cc1cccc(C(=O)C=C2c3ccc4ccccc4c3CC(C)(C)N2C)c1,test,2
Cc1cccc(C(=O)N(C(=O)c2cccc(C)c2)c2ncccn2)c1,train,4
Cc1cccc(C(=O)NC(CC(C)C)C(=O)O)c1,train,9
Cc1cccc(C(=O)NCC(=O)O)c1,test,13
Cc1cccc(C(=O)NCCc2nnc(SCC(=O)N3CCN(c4ccccc4)CC3)n2C)c1,train,15
Cc1cccc(C(=O)Nc2c(C(=O)N3CCC(C)CC3)[nH]c3ccc(C)cc23)c1,train,13
Cc1cccc(C(=O)Nc2ccnc(N(C)C3CCN(CC(C)C)CC3)c2)c1,test,1
Cc1cccc(C(=O)O)c1,train,4
Cc1cccc(C(=O)O)c1N(Cn1cccn1)C(=O)C(=O)O,train,6
Cc1cccc(C(=O)O)c1O,train,12
Cc1cccc(C(C)c2c[nH]cn2)c1C,test,5
Cc1cccc(C(CO)NC(=O)C(C)N2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)c1,train,11
Cc1cccc(C(O)(C(=O)NN2CCCCC2)c2cccc(C)c2)c1,train,8
Cc1cccc(C)c1-n1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n2c3ccccc3nc12,train,7
Cc1cccc(C)c1-n1nnnc1SCSc1nnnn1-c1c(C)cccc1C,train,5
Cc1cccc(C)c1CNc1cc(C(=O)NCCO)cn2c(C)c(C)nc12,train,13
Cc1cccc(C)c1N,train,15
Cc1cccc(C)c1N(C(=O)CCl)C1CCOC1=O,train,9
Cc1cccc(C)c1N(CC(=O)Nc1ccc(-c2ncon2)cc1)C(=O)C1CCS(=O)(=O)CC1,train,14
Cc1cccc(C)c1N(Cn1cccn1)C(=O)C(=O)O,train,17
Cc1cccc(C)c1N(Cn1cccn1)C(=O)CCl,train,23
Cc1cccc(C)c1N(Cn1cccn1)C(=O)CO,train,2
Cc1cccc(C)c1N(Cn1cccn1)C(=O)CS(=O)(=O)O,test,41
Cc1cccc(C)c1N(Cn1cccn1)C(=O)CS(=O)CC(=O)O,train,7
Cc1cccc(C)c1N(Cn1cccn1)C(=O)CS(C)=O,test,11
Cc1cccc(C)c1N1CCN(C(=O)CN2CCCC2=O)CC1,train,5
Cc1cccc(C)c1N1Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N(C2CCCCC2)C1=O,train,5
Cc1cccc(C)c1N=C1NC(=S)N(CC#N)C12CCC(C)CC2,train,10
Cc1cccc(C)c1N=C1NCCCS1,train,4
Cc1cccc(C)c1NC(=O)C(C)N,train,6
Cc1cccc(C)c1NC(=O)C1(N(CCc2c[nH]c3ccccc23)C(=O)c2ccccc2Cl)CCCCC1,test,6
Cc1cccc(C)c1NC(=O)C1CCCCN1C,train,13
Cc1cccc(C)c1NC(=O)CCl,val,1
Cc1cccc(C)c1NC(=O)CN1CCCC1=O,train,17
Cc1cccc(C)c1NC(=O)CN1CCN(CC(O)CO)CC1,test,10
Cc1cccc(C)c1NC(=O)CO,train,5
Cc1cccc(C)c1NC(=O)CS(=O)(=O)O,train,11
Cc1cccc(C)c1NC(=O)CSc1nc2c(=O)[nH]cnc2n1C,train,6
Cc1cccc(C)c1NC(=O)Cc1sc(=Nc2ccccc2)n(CC2CCCO2)c1O,train,4
Cc1cccc(C)c1NC(=O)Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21,train,7
Cc1cccc(C)c1NC(=O)Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21,val,7
Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,train,36
Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,train,9
Cc1cccc(C)c1NS(=O)(=O)c1c(C)cc(C)c(-n2cnnn2)c1C,val,4
Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O,train,20
Cc1cccc(C)c1OCC(=O)NCC(c1ccco1)N1CCCC1,train,8
Cc1cccc(C)c1OCC(=O)Nc1cccc(NC(=O)COc2c(C)cccc2C)c1,train,14
Cc1cccc(C)c1OCC(C)N,train,12
Cc1cccc(C)c1OCC(C)NC(=O)C=CC(=O)O,train,5
Cc1cccc(C)c1OCC(C)NC(=O)CCC(=O)O,test,6
Cc1cccc(C)c1OCC(C)NC=O,test,5
Cc1cccc(C)c1OCc1cc(C(=O)N2CCC(c3ccncc3)CC2)no1,train,5
Cc1cccc(C)n1,train,6
Cc1cccc(C2CC(=O)c3c(C)nc(N4CCN(CCO)CC4)nc3C2)c1,train,5
Cc1cccc(C2CC2)c1Oc1nnc(Cl)cc1OC(=O)N1CCOCC1,train,5
Cc1cccc(C=NNc2cc(N3CCOCC3)n3nc(-c4ccncc4)cc3n2)c1,train,10
Cc1cccc(C=NNc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)c1,train,7
Cc1cccc(C=NNc2nnc3c4ccccc4n(C)c3n2)n1,train,7
Cc1cccc(CC(=O)N2CC(S(=O)(=O)CC(C)C)C2)c1,val,5
Cc1cccc(CC(=O)N2CCC(N3CCCC3COCc3ccccc3)CC2)c1,val,5
Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1,train,5
Cc1cccc(CC(=O)NCCCc2cnc3ncnn3c2)c1,train,11
Cc1cccc(CC(=O)Nc2ccc3c(c2)N(C(=O)C(C)(C)C)CC3)c1,train,5
Cc1cccc(CCN2CCC(C(=O)c3ccc(NS(C)(=O)=O)cc3)CC2)n1,train,15
Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,train,9
Cc1cccc(CNC(=O)c2ccc(=O)n(CCN(C)C)c2)c1,train,14
Cc1cccc(COc2cc(C)cc3oc(=O)c4c(c23)CCC4)c1,train,5
Cc1cccc(COc2ccc(C(=S)N3CCN(C)CC3)cc2)c1,train,5
Cc1cccc(COc2ccccc2CN(CCC(N)C(=O)O)Cc2ccccc2OCc2cccc(C)c2)c1,train,7
Cc1cccc(CS(=O)(=O)NCc2nn(C)c3c2CCCC3)c1,train,5
Cc1cccc(CS(=O)(=O)Nc2ccccc2-c2cn3ccsc3n2)c1,test,10
Cc1cccc(CSc2nc3c(=O)[nH]cnc3n2C)c1,train,5
Cc1cccc(CSc2nc3ccccc3c(=O)n2Cc2ccc(C(=O)NC3CC3)cc2)c1,train,5
Cc1cccc(Cc2[nH]c(=O)c(CC(C)C)nc2O)c1,train,40
Cc1cccc(Cl)c1N1Cc2cc(Br)ccc2OCC1=O,train,4
Cc1cccc(Cn2c(=O)n(CCNC(=O)C(C)C)c3ncccc32)c1,train,5
Cc1cccc(Cn2c(SCC(O)CO)nc3c2c(=O)[nH]c(=O)n3C)c1,test,6
Cc1cccc(Cn2c(SCc3ccc(Cl)cc3)nc3c2c(=O)[nH]c(=O)n3C)c1,train,4
Cc1cccc(Cn2c(SCc3ccccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)c1,train,4
Cc1cccc(Cn2cc(C(=O)O)c(S(=O)(=O)N3CCSCC3)n2)c1,test,8
Cc1cccc(Cn2ccc(NC(=O)c3ccc4c(c3)OCO4)n2)c1,train,1
Cc1cccc(Cn2nc(C3CC3)c3c(NC(=O)c4cnc5cc(OCCN6CCN(C)CC6)ccn45)cccc32)n1,train,4
Cc1cccc(Cn2nnc(-c3nnc(SCc4ccc(F)cc4)n3CC3CCCO3)c2N)c1,test,11
Cc1cccc(F)c1C(=O)Nc1cnc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1,train,4
Cc1cccc(N(C)C(=O)COC(=O)c2cncc(Br)c2)c1,train,5
Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,train,33
Cc1cccc(N)c1N,train,3
Cc1cccc(N)n1,train,3
Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(C)c4ccccc34)C2=O)c1,train,5
Cc1cccc(N2CCN(C(=O)c3ncnc(C)c3C)CC2)c1C,train,5
Cc1cccc(N2CCN(CCc3ccc4ccccc4n3)CC2)c1,train,4
Cc1cccc(N2CCN(Cc3cc(=O)oc4cc(C)cc(C)c34)CC2C)c1,train,3
Cc1cccc(N=C2NC(=S)N(c3cccc(C(=O)O)c3)C23CCCCC3)c1,train,11
Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1,train,3
Cc1cccc(NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)Oc2ccccc2)c1,train,7
Cc1cccc(NC(=O)C(NC(=O)N2CC3CC(C2)c2cccc(=O)n2C3)C(C)C)c1,train,1
Cc1cccc(NC(=O)CCc2nc3cc(Cl)ccc3n(CC(C)C)c2=O)c1,test,11
Cc1cccc(NC(=O)CN2C(=O)N=C(Cc3cc4c(cc3Cl)OCO4)C2=O)c1,test,4
Cc1cccc(NC(=O)COC(=O)C2C3CCC(C3)C2C(=O)c2ccccc2)c1C,test,10
Cc1cccc(NC(=O)COc2cc(C(C)(C)C)nn2-c2nc(C)cc(C)n2)c1,test,4
Cc1cccc(NC(=O)CSc2nc(=O)c3ccccc3[nH]2)c1C,train,5
Cc1cccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)c1,train,5
Cc1cccc(NC(=O)CSc2nc3c(=O)[nH]cnc3n2C)c1C,train,5
Cc1cccc(NC(=O)N(C2=NCCC2)c2cccc(F)c2)c1,train,5
Cc1cccc(NC(=O)N2CCc3nc(-c4ccc(F)cc4)ncc3C2)c1C,train,14
Cc1cccc(NC(=O)NC(Cn2nccn2)c2ccccc2)c1,train,14
Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1,train,5
Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2)c1,train,15
Cc1cccc(NC(=O)c2cc(-c3ccco3)n(C3CCS(=O)(=O)C3)n2)c1C,train,16
Cc1cccc(NC(=O)c2cc(S(=O)(=O)N(C)c3ccc(F)cc3)ccc2Cl)n1,train,1
Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1,train,9
Cc1cccc(NC(=S)N(C)C)c1,train,5
Cc1cccc(NS(=O)(=O)c2ccc(Br)c3ccccc23)n1,train,10
Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,train,23
Cc1cccc(Nc2ccccc2)c1,train,5
Cc1cccc(Nc2ccccc2C(=O)NC(CCC(=O)O)C(=O)O)c1C,train,16
Cc1cccc(Nc2ccccc2C(=O)O)c1C,val,49
Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,train,69
Cc1cccc(Nc2nc(-c3ccncc3)cs2)c1,train,4
Cc1cccc(Nc2nc(N3CCN(Cc4ccccc4)CC3)nc3c2cnn3C)c1,train,7
Cc1cccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1C,train,5
Cc1cccc(Nc2nc(NC3CCCCC3N)ncc2C(N)=O)c1,train,10
Cc1cccc(Nc2ncnc3c2sc2c(C)cc(C)nc23)c1,train,3
Cc1cccc(O)c1O,train,8
Cc1cccc(OC(C)C(=O)N2CCC(Cn3nc4c(cc3=O)CCCC4)CC2)c1C,train,8
Cc1cccc(OC2CCN(C(=O)c3ccc(C#N)cc3)C2)n1,train,5
Cc1cccc(OCC(=O)N2CCCC(C)(C(=O)NCc3cccc(F)c3)C2)c1,test,15
Cc1cccc(OCC(=O)NC(=S)NNC(=O)c2ccncc2)c1,train,6
Cc1cccc(OCC(=O)NCC(c2ccccc2)c2c[nH]c3ccccc23)c1,train,10
Cc1cccc(OCC2CCCN(C3CCN(C4CC4)C3=O)C2)n1,train,6
Cc1cccc(OCCCSCc2nc3ccccc3[nH]2)c1,train,14
Cc1cccc(OCCn2c3nc(=O)[nH]c(=O)c-3nc3cc(C(F)(F)F)ccc32)c1,train,7
Cc1cccc(OCc2ccc(C(=O)N(C)C3CCS(=O)(=O)C3)o2)c1,val,4
Cc1cccc(OCc2nc(C#N)c(NCc3ccc(F)cc3)o2)c1,train,13
Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1,val,10
Cc1cccc(Oc2cnc(=O)[nH]c2)c1,train,5
Cc1cccc(S(=O)(=O)N(C)C(C)CCN2CCC(C)CC2)c1,train,5
Cc1cccc(S(=O)(=O)N2CCCC2CS(=O)(=O)c2ccccc2)c1,test,5
Cc1cccc(S(=O)(=O)NCCC(O)c2cc3ccccc3o2)c1,train,5
Cc1cccc2[nH]c(SCC(=O)N(c3ccccc3)C(C)C)nc12,train,11
Cc1cccc2[nH]nnc12,train,34
Cc1cccc2c(=O)cc(-c3ccccc3)oc12,train,3
Cc1cccc2c1NC(=O)C2(c1ccc(O)cc1)c1ccc(O)cc1,train,4
Cc1cccc2c1NC(=O)C21c2c(c3ccccc3oc2=O)OC(=N)C1C#N,val,7
Cc1cccc2c1Sc1ccccc1CC2N1CCNCC1,val,4
Cc1cccc2c1ccn2CC(=O)NC(CCCNC(N)=O)C(=O)O,train,9
Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1,val,25
Cc1cccc2cc(C=NNC(=O)c3c(Cl)cnn3C)c(Cl)nc12,train,1
Cc1cccc2nc(N)sc12,train,4
Cc1cccc2nnc(N3CCN(C(=O)c4ccc(C(F)(F)F)s4)CC3)n12,train,5
Cc1cccc2oc(=O)cc(OC3OC(CO)C(O)C(O)C3O)c12,test,27
Cc1cccc2sc(N(CC3CCCO3)C(=O)C3CCN(S(C)(=O)=O)CC3)nc12,train,9
Cc1cccc2sc(N)nc12,train,3
Cc1cccc2sc(N3CCCCC3c3cnn(C)c3)nc12,train,5
Cc1cccc2sc3nncn3c12,train,12
Cc1ccccc1-c1c2nccc(-c3ccc(F)cc3F)c2cc[n+]1[O-],train,5
Cc1ccccc1-c1cc(=O)c2cc(Br)ccc2o1,train,2
Cc1ccccc1-c1cc(=O)oc2cc(OC(C)C(=O)N(C)C)ccc12,train,5
Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,val,4
Cc1ccccc1-c1ccc(N2CCC(C(=O)N3c4ccccc4CC3C)CC2)nn1,test,5
Cc1ccccc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1,train,5
Cc1ccccc1-c1nc(C(=O)NCC2CCCO2)cc2c1[nH]c1ccccc12,train,1
Cc1ccccc1-c1nc(CSc2nc3c(=O)[nH]cnc3n2C)c(C)o1,val,6
Cc1ccccc1-c1nc2cnccn2c1NCCC(=O)NC(C)c1cccs1,val,18
Cc1ccccc1-c1nc2nc(C)c(CC(=O)N3CCCC3)c(C)n2n1,train,3
Cc1ccccc1-c1nc2sc3c(c2c(=O)o1)CCC(C)C3,train,5
Cc1ccccc1-c1nccc2ccccc12,train,1
Cc1ccccc1-c1nnc(CSc2ccc(NC(=O)C3CC3)cc2)o1,train,17
Cc1ccccc1-c1noc(-c2sccc2S(=O)(=O)N(C)c2ccc3c(c2)OCCO3)n1,train,4
Cc1ccccc1-n1c(C(C)Nc2nc(N)nc3[nH]cnc23)nc2cccc(C)c2c1=O,train,11
Cc1ccccc1-n1c(C)nc2ccccc2c1=O,train,3
Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O,train,5
Cc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O,train,12
Cc1ccccc1-n1c(Cn2ncc3c(N)ncnc32)nc2cccc(C)c2c1=O,test,5
Cc1ccccc1-n1c(SCC(=O)Nc2ccccc2)nc2nc3c(cc2c1=O)CCCC3,train,4
Cc1ccccc1C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2C,train,4
Cc1ccccc1C(=O)N1CCc2cc(-c3nc(NC(=O)Cc4ccc5c(c4)OCO5)sc3C)ccc21,train,10
Cc1ccccc1C(=O)N1N=C(Nc2ccccc2)SC1(C)C,train,2
Cc1ccccc1C(=O)NCC(=O)O,train,17
Cc1ccccc1C(=O)NCCc1c(C)[nH]c2c(C)ccc(F)c12,test,4
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1,train,14
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1,train,13
Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)C(C)N)CC2C)c2ccccc12,train,8
Cc1ccccc1C(=O)Nc1ccccc1NC(=O)Nc1cccs1,test,16
Cc1ccccc1C(=O)O,train,5
Cc1ccccc1C(=O)OCC1CCCN2CCCCC12,test,2
Cc1ccccc1C(=O)Oc1ccc(Br)cc1C(=S)N1CCCC1,train,4
Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1ccnc1C)c1cccc(F)c1,train,14
Cc1ccccc1C(C(=O)NC1CCCCC1)N(C(=O)Cn1cnc2ccccc21)c1cccc(F)c1,train,14
Cc1ccccc1C(OCCN(C)C)c1ccccc1,train,15
Cc1ccccc1C=O,train,1
Cc1ccccc1CC(=O)N1CCN(Cc2nncn2C2CCCCC2)CC1,train,5
Cc1ccccc1CC(=O)Nc1ccc(I)c(C)n1,train,5
Cc1ccccc1CC(C)(C)NCC(O)c1ccc(O)c2c1OCC(=O)N2,train,9
Cc1ccccc1CN(c1ccc(C(=O)Nc2ccc(F)cc2F)cc1)S(C)(=O)=O,train,5
Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12,train,5
Cc1ccccc1CN1C2=NCCN2C(=O)C2=C1CCN(Cc1ccccc1)C2,test,10
Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1,train,5
Cc1ccccc1CN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1,train,2
Cc1ccccc1CN1CCN(CCOC(c2ccccc2)c2ccccc2Cl)CC1,train,2
Cc1ccccc1CSCCNC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1,train,11
Cc1ccccc1CSc1ccc(-c2ccccn2)nn1,val,5
Cc1ccccc1CSc1nc2c(=O)[nH]cnc2n1-c1ccccc1,train,5
Cc1ccccc1Cc1nnc2sc(-c3cc(F)c(Cl)nc3Cl)nn12,train,5
Cc1ccccc1Cn1cc(NC(=S)N2CCc3ccccc3C2)cn1,train,8
Cc1ccccc1Cn1nc2c(=O)n(-c3ccc(Br)cc3)ccn2c1=O,train,3
Cc1ccccc1N,train,15
Cc1ccccc1N(Cc1cc2cccc(C)c2[nH]c1=O)C(=O)c1cccnc1,val,3
Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc3c(c2)OCO3)C1=O,train,2
Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C,train,14
Cc1ccccc1N1CC(C(=O)OCc2cc(-c3ccco3)on2)CC1=O,train,5
Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1,train,5
Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(CC2NC(=O)C(N)CCS(C)(=O)=O)C3(C)C)CC1,train,13
Cc1ccccc1N1CCn2c1nc1c2c(=O)n(CC(=O)O)c(=O)n1C,val,6
Cc1ccccc1N=C(N)N=C(N)N,train,28
Cc1ccccc1N=C(N)Nc1ccccc1C,train,14
Cc1ccccc1N=Cc1c(O)c(O)c(C(C)C)c2cc(C)c(-c3c(C)cc4c(C(C)C)c(O)c(O)c(C=Nc5ccccc5C)c4c3O)c(O)c12,val,4
Cc1ccccc1N=Nc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1,train,3
Cc1ccccc1NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C,train,8
Cc1ccccc1NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)Oc1ccccc1,train,7
Cc1ccccc1NC(=O)NC1CCCCC1,train,15
Cc1ccccc1NC(=O)NCC(O)c1ccc2c(ccn2C)c1,train,9
Cc1ccccc1NC(=O)Nc1ccccc1C,train,15
Cc1ccccc1NC(=O)c1cnn2c1N=C1CCCC(=O)C1C2c1ccc(C(=O)O)cc1,val,9
Cc1ccccc1NC(=O)c1sc(NC(=O)c2ccncc2)c(C(=O)OC(C)C)c1C,train,12
Cc1ccccc1NS(=O)(=O)c1ccc(-c2ccc(-n3cnnn3)cc2)cc1,train,6
Cc1ccccc1Nc1nc(N2CCN(CCO)CC2)nc2c1cnn2C,train,5
Cc1ccccc1Nc1nc(NCc2ccccc2)nc2c1cnn2C,train,4
Cc1ccccc1Nc1nc(Nc2ccccc2)nc2c1cnn2C,train,3
Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCNCC2)n1,train,5
Cc1ccccc1Nc1nc(Nc2ccccc2C)nc(N2CCOCC2)n1,train,5
Cc1ccccc1Nc1nccc(C2CCCN(C(=O)C3CCC3)C2)n1,train,4
Cc1ccccc1OCC(=O)N1CCC(CN2CCN(C)CC2C)CC1,train,5
Cc1ccccc1OCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,16
Cc1ccccc1OCC(=O)NCC(O)(c1cccs1)c1cccs1,val,10
Cc1ccccc1OCC(=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,val,10
Cc1ccccc1OCC(=O)O,train,2
Cc1ccccc1OCc1ccc(-c2nc(C#N)c(N(C)C)o2)o1,train,4
Cc1ccccc1OCc1nnc(SCC(N)=O)n1-c1ccccc1,train,5
Cc1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1,val,10
Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,train,13
Cc1ccccc1Oc1cc(-n2ncc3c2CCCC3=O)ncn1,train,5
Cc1ccccc1S(=O)(=O)Nc1nc2nc3ccccc3n2cc1C#N,train,11
Cc1ccccc1S(=O)(=O)O,train,3
Cc1ccccc1S(N)(=O)=O,train,18
Cc1ccccc1Sc1ccc(C=C2SC(=S)NC2=O)cc1[N+](=O)[O-],test,1
Cc1cccn2c(=O)c(-c3nn[nH]n3)cnc12,test,5
Cc1cccn2c(=O)c3cc(C(=O)NCCCN4CCOCC4)c(=N)n(CCc4ccccc4)c3nc12,train,4
Cc1cccn2cc(C(=O)NCc3cc(F)cc(F)c3)nc12,val,5
Cc1cccnc1,train,4
Cc1cccnc1C#N,train,4
Cc1cccnc1NC(=O)c1cccc(OCc2c(C)noc2C)c1,train,1
Cc1cccnc1Nc1nc(-c2cccc(-n3cnnn3)c2)cs1,train,10
Cc1cccnc1OCC1CCN(c2nc3c(S(C)(=O)=O)cccc3s2)CC1,train,5
Cc1cccnn1,train,1
Cc1ccn(-c2cc(-c3cccs3)cc(-n3ccc(C)n3)n2)n1,train,5
Cc1ccn(-c2cc(Cl)ccc2C(Oc2cc(-c3ccc(CC(N)C(=O)O)cc3)nc(N)n2)C(F)(F)F)n1,train,5
Cc1ccn(-c2ccc(N3CCN(c4nnc(C5CC5)s4)CC3)nn2)n1,train,5
Cc1ccn(CC(C)NC(=O)c2cc3c(=O)n(CC(C)C)c4ccccc4n3n2)n1,train,6
Cc1ccn2c(=O)c(NC(=O)C(C)Oc3ccc(C)c(C)c3)c(C)nc2c1,train,5
Cc1ccn2c(=O)nc(SCc3ccccc3F)nc2c1,test,4
Cc1ccn2c(C(=O)C(=O)c3ccccc3)c(-c3ccccc3)nc2c1,train,5
Cc1ccn2c(C(=O)N(C)Cc3cccc(C(F)(F)F)c3)c(C)nc2c1,val,4
Cc1ccn2c(C(=O)NN=Cc3cn(-c4ccccc4)nc3-c3cccs3)c(C)nc2c1,train,10
Cc1ccn2c(NC(=O)C3CC3)c(-c3ccc(F)cc3)nc2c1,train,8
Cc1ccn2cc(CCNS(=O)(=O)c3ccc(F)cc3)nc2c1,train,5
Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1,train,12
Cc1ccnc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(F)c(Cl)nc21,train,8
Cc1ccnc(N2CC3CN(C(=O)C4CC(=O)N(C5CCOCC5)C4)CC3C2)n1,train,4
Cc1ccnc(NC(=O)CN2CCN(c3ccc(F)c(F)c3)C2=O)c1,train,4
Cc1ccnc(NC(c2ccccc2[N+](=O)[O-])c2ccc3ccc(C)nc3c2O)c1,train,4
Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,train,29
Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(C)s2)n1,train,4
Cc1ccnc(OCC23CCCC2CN(S(=O)(=O)c2cnn(C)c2)C3)n1,train,5
Cc1ccnc(SCC(=O)N2c3ccccc3CCc3ccccc32)n1,train,5
Cc1ccnc2c1C(=O)c1ccccc1-2,val,1
Cc1ccnc2c1C(=O)c1ccccc1C2=O,train,2
Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,train,34
Cc1ccncc1Nc1nc(Cn2c(O)ccc2O)cs1,train,7
Cc1ccncn1,train,2
Cc1ccnn1-c1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)c(C(F)(F)F)c3)CC2)cc1,train,8
Cc1ccsc1C(=CCCN1CCCC(C(=O)O)C1)c1sccc1C,train,8
Cc1ccsc1C(=O)NNC(=O)Nc1ccc(Cl)c(Cl)c1,train,9
Cc1ccsc1C(O)CNS(=O)(=O)CCc1ccccc1,train,5
Cc1ccsc1C1CC(c2ccc(F)cc2)=NN1C(=O)c1ccco1,train,3
Cc1ccsc1C=CC1=NCCCN1C,train,19
Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1,train,56
Cc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1,val,16
Cc1cn(C(=O)c2c(-c3c(Cl)cc(Cl)cc3Cl)noc2C(C)(C)F)c2cccc(C=CC(=O)O)c12,train,9
Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,test,20
Cc1cn(C2CC(F)C(CO)O2)c(=O)[nH]c1=O,train,10
Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)[nH]c1=O,train,32
Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,train,111
Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1N,val,6
Cc1cn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)[nH]c1=O,train,42
Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O,train,1
Cc1cn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)O2)c(=O)[nH]c1=O,train,13
Cc1cn(C2CC3OP(=O)(O)OCC3O2)c(=O)[nH]c1=O,test,1
Cc1cn(C2CCC(CO)O2)c(=O)[nH]c1=O,train,2
Cc1cn(C2OC(C(NC(=O)C(N)C(C)C(O)c3ccc(O)cn3)C(=O)O)C(O)C2O)c(=O)[nH]c1=O,train,2
Cc1cn(C2OC(CO)C(N=[N+]=[N-])C2O)c(=O)nc1N,train,2
Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O,train,5
Cc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O,train,33
Cc1cn(C2OC(CO)C(O)C2O)c(=O)nc1N,val,23
Cc1cn(C2OC(CO)C(O)C2O)c(=S)[nH]c1=O,train,3
Cc1cn(C2OC(CO)CC2O)c(=O)[nH]c1=O,train,2
Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12,train,8
Cc1cn2c(=O)c(C(=O)NCc3ccc(F)cc3)cnc2s1,train,4
Cc1cn2c(S(=O)(=O)NC3CCCCC3)c(C(C)C)nc2s1,train,9
Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(N)C1,train,4
Cc1cn2nc(OCC3CCN(C(=O)c4noc5c4CCCC5)CC3)ccc2n1,val,5
Cc1cnc(-c2cc(N3CCN(C(=O)CCS(C)(=O)=O)CC3)ncc2Cl)c(C)c1,val,8
Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCCC(C)CC(=O)O,train,15
Cc1cnc(-c2ccccc2C(C)C)nc1NCc1ccc(-n2ccnn2)cc1,train,9
Cc1cnc(C(=O)NC2CCCCCC=CC3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CC(Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1,train,15
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,train,43
Cc1cnc(C)c(C)n1,train,8
Cc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1,train,21
Cc1cnc(CNC(=O)c2c(=O)c3ccc(N4CCCN(C)CC4)nc3n3c2sc2ccccc23)cn1,train,14
Cc1cnc(Cl)nc1-c1ccc(N(Cc2ccc(CNC(=O)C(F)F)cc2)C(=O)c2ccc(O)cc2O)cc1,train,8
Cc1cnc(N2CC3CC(C)N(c4nccc(C(F)(F)F)n4)C3C2)nc1,train,4
Cc1cnc(N2CCNC(Cc3ccccc3)C2)nc1Oc1ccc(-n2ccnc2)cc1,test,1
Cc1cnc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)s1,train,30
Cc1cnc(NC(=O)CSc2n[nH]c(C(NC(=O)c3ccc(Cl)cc3Cl)C(C)C)n2)s1,train,10
Cc1cnc(NC(=O)Nc2cc(Br)c(C)cc2OCC2CNCCO2)cn1,train,5
Cc1cnc(NC(=O)c2c[nH]c3c(F)cccc3c2=O)s1,train,10
Cc1cnc(NC(=O)c2cc(Oc3cnc(C(=O)N(C)C)nc3)c3cc(C)oc3c2)cn1,train,9
Cc1cnc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)s1,train,10
Cc1cnc(NC2CCOCC2)nc1-n1cnc(C(=O)NC(CN)c2cc(F)cc(Cl)c2)c1,test,13
Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)NC(CO)c2cccc(Cl)c2)c1,train,10
Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,train,10
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,train,15
Cc1cnc(OC2CCN(S(=O)(=O)c3c(C)cc(C)cc3C)CC2)nc1,train,5
Cc1cnc(OCC2CCCN(c3ncnc4c3cnn4C)C2)nc1,train,4
Cc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1,train,5
Cc1cnc2c(C(=O)O)c(Cl)ccc2c1,train,40
Cc1cnc2ccc3c(nc(N)n3C)c2n1,test,11
Cc1cncc(-c2nc(NCCc3c[nH]c4ccccc34)c3ncn(C(C)C)c3n2)c1,train,5
Cc1cncc2cccc(S(=O)(=O)N3CCCNCC3C)c12,train,5
Cc1cnccc1OCC1CCN(C(=O)C2CC(F)(F)C2)CC1,train,4
Cc1cncnc1N1CC2CN(c3nc4cnccc4s3)CC2C1,val,4
Cc1cncnc1N1CCN(C(=O)c2cc3c(nn2)CCCC3)CC1,train,5
Cc1cnn(-c2cc(NCc3ccnc(N4CCOCC4)c3)ncn2)c1,test,5
Cc1cnn(-c2ccccc2)c1C(=O)NCCc1c[nH]c2ccccc12,train,7
Cc1cnn(C2CC3CCC(C2)N3CC2CCS(=O)(=O)CC2)c1,train,5
Cc1cnn(CC2CN(C(=O)c3cc(Br)cs3)C2)c1,train,5
Cc1coc(NC(=O)c2sc3nc4c(c(C(F)(F)F)c3c2N)CCC4)n1,train,8
Cc1coc2c(C)c3oc(=O)c(CCC(=O)N4CC5CC(C4)c4cccc(=O)n4C5)c(C)c3cc12,train,1
Cc1coc2c(C)c3oc(=O)c(CCC(=O)NC(C)C(=O)NC(Cc4ccccc4)C(=O)O)c(C)c3cc12,val,1
Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCCN4CCCC4=O)c(C)c3cc12,test,1
Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCCN4CCOCC4)c(C)c3cc12,train,1
Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCCn4ccnc4)c(C)c3cc12,train,1
Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCCN4CCOCC4)c(C)c3cc12,train,1
Cc1coc2c(C)c3oc(=O)c(CCC(=O)NCc4ccccn4)c(C)c3cc12,train,1
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12,train,7
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C,train,25
Cc1coc2c1CC1OC1(C)CCC1OC1(C)C2,train,15
Cc1coc2c1CCC(C)C2,train,3
Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NC3(C)CCS(=O)(=O)C3)c(C)c12,train,14
Cc1coc2c1c(C)cc1oc(=O)c(CC(=O)NCCC(C)C)c(C)c12,train,21
Cc1coc2c1c(C)cc1oc(=O)cc(-c3ccccc3)c12,train,23
Cc1coc2cc3oc(=O)c(CC(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc12,train,11
Cc1coc2cc3oc(=O)c(CC(=O)NCCCN4CCCC4=O)c(C)c3cc12,train,15
Cc1coc2cc3oc(=O)c(CCC(=O)N4CC5CC(C4)c4cccc(=O)n4C5)c(C)c3cc12,val,1
Cc1coc2cc3oc(=O)c(CCC(=O)NC4CC4)c(C)c3cc12,train,1
Cc1coc2cc3oc(=O)c(CCC(=O)NCCCN4CCCC4=O)c(C)c3cc12,train,1
Cc1coc2cc3oc(=O)c(CCC(=O)NCCCN4CCOCC4)c(C)c3cc12,train,1
Cc1coc2cc3oc(=O)c(CCC(=O)NCCCn4ccnc4)c(C)c3cc12,train,1
Cc1coc2cc3oc(=O)c(CCC(=O)NCCN4CCOCC4)c(C)c3cc12,train,1
Cc1coc2cc3oc(=O)c(CCC(=O)NCc4ccccn4)c(C)c3cc12,train,1
Cc1coc2cc3oc(=O)c(CCC(=O)Nc4ccccc4F)c(C)c3cc12,train,40
Cc1csc(-c2cc(S(=O)(=O)N3CCN(c4ncccn4)CC3)c(C)n2C)n1,val,5
Cc1csc(-c2cc(S(=O)(=O)N3c4ccccc4CC3C)c(C)s2)n1,train,5
Cc1csc(-c2cc(S(=O)(=O)NCCC3=CCCCC3)cn2CC(=O)N2CCCCC2)n1,train,8
Cc1csc(-c2csc(Nc3cccnc3)n2)c1,train,7
Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(N)n4)cc3)c3ccccc23)c1,train,9
Cc1csc(C(=O)N2CCC(Oc3ncc(Cl)cn3)C2)c1,train,5
Cc1csc(C(=O)NCC2CCN(C(=O)N(C)C)CC2)c1,train,5
Cc1csc(C(=O)NCCn2ccn3nc(-c4ccco4)cc23)c1,train,13
Cc1csc(C)c1NC(=O)CCl,test,1
Cc1csc(CCNC(=O)c2sc(Cl)nc2-c2ccccc2)n1,train,5
Cc1csc(NC(=O)C2C(=O)c3sc(Cl)cc3S(=O)(=O)N2C)n1,val,7
Cc1csc(NC(=O)C2CCN(C(=O)N(C)Cc3ccccc3)CC2)n1,train,5
Cc1csc(NC(=O)CSc2ccc(-c3ccccc3)nn2)n1,test,7
Cc1csc(NC(=O)c2cn(Cc3cccc(F)c3)nc2OCc2cccc(F)c2)n1,train,5
Cc1csc2c(N3CCC(C(F)(F)F)CC3)ncnc12,train,4
Cc1csc2c(NC(C)CN3CCN(S(=O)(=O)c4ccc(Cl)c(Cl)c4)CC3)ncnc12,val,11
Cc1n[nH]c(-c2cc(C(=O)N3CCC(c4ccc(C#N)cc4)CC3)c(C)cc2C2CCC2)n1,train,10
Cc1n[nH]c(-c2ccccc2)n1,train,1
Cc1n[nH]c(=O)n(C)c1=O,train,8
Cc1n[nH]c(=O)n(N)c1=O,train,7
Cc1n[nH]c(=O)n1-c1cc(OC(C)C)c(Cl)cc1Cl,train,5
Cc1n[nH]c(C)c1CCC(=O)N1CCC(Oc2cccnn2)C1,val,5
Cc1n[nH]c(C)c1CCC(=O)NC(Cc1ccccc1)c1nc2ccccc2n1C,train,11
Cc1n[nH]c(C)c1CCCOc1cc(C(=O)O)ccc1F,train,10
Cc1n[nH]c(C)c1CNC(=O)C(Cc1cn(C)c2ccccc12)NC(=O)OC(C)(C)C,train,14
Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1CC(O)CO1)c(=O)n(C)c(=O)n2CC(C)C,train,4
Cc1n[nH]c(C)c1S(=O)(=O)N1CCCNCC1,train,10
Cc1n[nH]c(C)c1S(=O)(=O)N1CCN(C(=O)CC(c2ccsc2)n2cccc2)CC1,train,5
Cc1n[nH]c(C2CCCN2S(=O)(=O)Cc2cccc(F)c2)n1,test,15
Cc1n[nH]c(NCc2ccc(-c3cc(Cl)cc(Cl)c3)o2)n1,train,5
Cc1n[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1=O,train,10
Cc1nc(-[n+]2nc(-c3ccccc3)nn2-c2ccccc2)sc1C,train,5
Cc1nc(-c2cc3cccc(C)c3nc2NCCc2ccccn2)no1,train,5
Cc1nc(-c2cc3ccccc3nc2N2CCN(C(=O)C3CC3)CC2)no1,train,5
Cc1nc(-c2ccc(-c3ccc(C(=O)N4CCc5cc6c(cc54)C4(CCN(C)CC4)CO6)cc3)c(C)c2)no1,train,4
Cc1nc(-c2ccc(-c3noc(C(C)NC(=O)c4ccco4)n3)cc2)cs1,train,5
Cc1nc(-c2ccc(F)cc2)nc(OCCCN2CCCCC2)c1Cl,train,5
Cc1nc(-c2ccc(F)cc2)sc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,5
Cc1nc(-c2ccc(OC(F)(F)F)cc2)sc1C(=O)NC(CCCNC(N)=O)C(=O)O,val,11
Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,train,18
Cc1nc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)C=Cc4ccc(F)cc4)CC2)CC3)no1,train,6
Cc1nc(-c2ccc3c(c2)n(CC(=O)NC2CC2)c(=O)n3C(C)C)no1,train,10
Cc1nc(-c2cccc(NCc3ccccc3)c2)[nH]c1C,train,1
Cc1nc(-c2ccccc2)sc1C(=O)NC(CCCNC(N)=O)C(=O)O,train,10
Cc1nc(-c2ccccc2)sc1C(=O)NCC1CCCN2CCCCC12,train,22
Cc1nc(-c2ccccc2)sc1C(=O)Nc1c(C)nc2ccc(Cl)cn2c1=O,train,5
Cc1nc(-c2ccccc2Cl)sc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,test,10
Cc1nc(-c2ccccc2Cl)sc1CNC(=O)Cn1cncn1,test,14
Cc1nc(-c2ccccc2F)sc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,10
Cc1nc(-c2ccccn2)nc(N(C)CCc2ccccc2)c1Cl,train,1
Cc1nc(-c2ccccn2)nc(N2CCC(Cc3ccccc3)C2)c1Cl,train,1
Cc1nc(-c2ccccn2)nc(NCCc2ccc(S(C)(=O)=O)cc2)c1Cl,train,1
Cc1nc(-c2ccccn2)ncc1C(=O)Nn1cc(C)c2cc(F)ccc21,train,14
Cc1nc(-c2cccnc2)nc2c1CCC(=O)N2Cc1ccncc1,train,4
Cc1nc(-c2cccs2)c(CCC(=O)N(C)c2ccccc2)s1,train,6
Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1,train,10
Cc1nc(-c2cn3c(n2)-c2ccc(Br)cc2OCC3)n(C(C)C)n1,train,4
Cc1nc(-c2cnc(NC(C)C)n(C)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1,train,11
Cc1nc(-c2cnn(C)c2)nc2c1[nH]c1ncc(-c3ccc(N4CCN(C)CC4)cc3)cc12,train,5
Cc1nc(-c2csc(=NC(=N)N)[nH]2)c[nH]1,train,10
Cc1nc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(N2CCC(S(C)(=O)=O)CC2)c1,train,7
Cc1nc(-c2nc3c(s2)CN(C(=O)COc2ccc(Cl)cc2)CC3)cs1,train,5
Cc1nc(-c2nnn(C)c2CO)ccc1OC1CCCC(C(=O)OC(C)C)C1,test,6
Cc1nc(-n2c(C)ccc2C)nc(NC2CCC(O)CC2)c1Br,train,5
Cc1nc(-n2cccc2)sc1C(=O)NC(CC(C)C)C(=O)O,val,10
Cc1nc(-n2cccc2)sc1C(=O)NC(CCCNC(N)=O)C(=O)O,val,10
Cc1nc(=O)c(-c2ccccc2)c(C)n1CCCCCC(=O)O,train,10
Cc1nc(=O)c(-c2ccccc2)n[nH]1,train,41
Cc1nc(=O)c(C[n+]2csc(CCO)c2C)c[nH]1,train,4
Cc1nc(=O)c2c([nH]1)CCSC2,val,1
Cc1nc(=O)c2cc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)ccc2[nH]1,train,13
Cc1nc(=O)c2cccc(O)c2[nH]1,val,4
Cc1nc(=O)c2ccccc2[nH]1,train,18
Cc1nc(=O)c2nc(SCC(=O)N3CCCc4ccccc43)n(C)c2[nH]1,train,6
Cc1nc(=O)c2nc(SCC(=O)Nc3ccc(C)c(F)c3)n(C)c2[nH]1,train,5
Cc1nc(=O)c2nc(SCC(=O)Nc3cccc(F)c3)n(C)c2[nH]1,train,5
Cc1nc(=O)c2nc(SCc3nc(-c4ccc(Cl)cc4)oc3C)n(C)c2[nH]1,test,5
Cc1nc(=O)c2nc(SCc3nc(-c4ccc(OC(C)C)cc4)oc3C)n(C)c2[nH]1,train,6
Cc1nc(=O)c2nc(SCc3nc(-c4cccc(Br)c4)oc3C)n(C)c2[nH]1,test,4
Cc1nc(=O)c2nc(SCc3nc(-c4cccc(Cl)c4)oc3C)n(C)c2[nH]1,train,5
Cc1nc(=O)c2nc(SCc3nc(-c4ccccc4)oc3C)n(C)c2[nH]1,train,6
Cc1nc(=O)c2nc(SCc3nc(-c4ccccc4C)oc3C)n(C)c2[nH]1,train,6
Cc1nc(C#Cc2cccnc2)cs1,train,4
Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1,train,2
Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1,val,4
Cc1nc(C(=O)N2CCCC2Cc2nnc(-c3ccccc3)o2)c(-c2ccccc2F)s1,train,5
Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12,train,10
Cc1nc(C(=O)Nc2ccc3ncn(C4CC4)c(=O)c3c2)c(C)s1,train,4
Cc1nc(C(=O)Nc2ccccc2C(=O)O)cc2c1[nH]c1ccccc12,train,5
Cc1nc(C(F)(F)F)c(C(=O)Nc2c(Br)cc(OC(F)(F)F)cc2Br)s1,test,6
Cc1nc(C)c(-c2ccc(=O)n(CC3CCNCC3)n2)s1,test,4
Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,train,7
Cc1nc(C)c(-c2ccc(N3CCN(Cc4c(C)noc4C)CC3)nn2)s1,val,5
Cc1nc(C)c(C(=O)N2CCC(S(=O)(=O)c3ccc(Cl)cc3)C2)s1,train,5
Cc1nc(C)c(C(=O)NC(CCCNC(N)=O)C(=O)O)s1,train,10
Cc1nc(C)c(C(=O)NCc2ccc3c(c2)ncn3C)s1,train,5
Cc1nc(C)c(C(=O)Nc2c(C)nc(N3CCCC3)nc2C)s1,train,9
Cc1nc(C)c(C)nc1C,train,3
Cc1nc(C)c(CN(C)C2CN(S(=O)(=O)Cc3ccccc3)C2)s1,train,4
Cc1nc(C)c(F)c(N2CCN(Cc3ccn(C)c(=O)c3)CC2)n1,train,4
Cc1nc(C)c(F)c(OCC2CCN(c3nc(C4CC4)ns3)CC2)n1,train,5
Cc1nc(C)c2c(n1)N(Cc1ccc(-c3ccccc3-c3nn[nH]n3)cc1)C(=O)CC2,train,11
Cc1nc(C)n(C(Oc2ccc(Cl)cc2Cl)C(=O)C(C)(C)C)n1,train,7
Cc1nc(C)nc(N2CC(C)N(c3ccnc(C(C)O)n3)C(C)C2)n1,train,6
Cc1nc(C2CC2)nc(N2CCN(S(C)(=O)=O)CC2)c1C,train,5
Cc1nc(C2CC2)nc(N2CCN(c3nc4c(cc3C#N)CCC4)CC2)c1F,train,4
Cc1nc(C2CCOCC2)cc(N2CCN(c3ncnc4[nH]cnc34)CC2)n1,train,11
Cc1nc(CC(=O)NC(CCCNC(N)=O)C(=O)O)cs1,train,8
Cc1nc(CC(=O)NC(Cc2ccccc2)C(=O)O)cs1,test,9
Cc1nc(CCNC(=O)C2CCCN2S(=O)(=O)c2cnn(C(F)F)c2C)cs1,train,10
Cc1nc(CSc2ncnc3sc(C)c(C)c23)cs1,train,5
Cc1nc(CSc2nnc(-c3ccco3)n2-c2ccccc2)cs1,val,6
Cc1nc(Cn2cccc2C(=O)Nc2cccc(C#N)c2)no1,train,5
Cc1nc(F)ccc1-c1cc(Cn2ccn(C)c2=N)cc(C(=O)NCc2ccc(Cl)c(Cl)c2)c1,train,9
Cc1nc(I)ccc1Oc1ccnc(Cl)c1,train,5
Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O,train,7
Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C,train,46
Cc1nc(N(C)C2CN(c3ccc(-c4ccc(F)cc4)nn3)C2)c2cnn(C)c2n1,train,8
Cc1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1,train,2
Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,train,5
Cc1nc(N)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,val,3
Cc1nc(N)sc1-c1ccnc(Nc2ccc(N3CCOCC3)cc2)n1,train,5
Cc1nc(N2CC(CN(C)S(C)(=O)=O)C2)c2ccncc2n1,train,4
Cc1nc(N2CC(Cn3cc(Cl)cn3)C2)c(C#N)c(C)c1Cl,train,5
Cc1nc(N2CCC(Cn3cnccc3=O)CC2)c2cnn(C)c2n1,train,4
Cc1nc(N2CCC(O)C2)ncc1-c1cc(C(F)(F)F)cc2[nH]ncc12,train,8
Cc1nc(N2CCC3(CC2)COC(C)C3N)c(CO)nc1-c1cccc(Cl)c1Cl,train,15
Cc1nc(N2CCCC(C(=O)NC3CCCC3)C2)c2c(C)c(C)oc2n1,train,7
Cc1nc(N2CCCC(c3nc4ccccc4o3)C2)cc(C(F)(F)F)n1,train,6
Cc1nc(N2CCN(C(=O)C3CCCN3C(=O)OC(C)(C)C)CC2)cc(C(F)(F)F)n1,test,5
Cc1nc(N2CCN(C)CC2)c2nc(-c3ccccc3Cl)n(C3CCOCC3)c2n1,train,5
Cc1nc(N2CCN(C)CC2)c2oc3ccc(Cl)cc3c2n1,train,4
Cc1nc(N2CCN(C)CC2)nc2c1Nc1ccccc1S2,train,5
Cc1nc(N2CCN(CC3CC3)CC2)ccc1Br,train,4
Cc1nc(N2CCN(Cc3ccccc3)CC2)nc(N2CCOCC2)c1[N+](=O)[O-],train,5
Cc1nc(N2CCN(c3ccccn3)CC2)c2c(C)c(C(=O)Nc3ccc(F)cc3F)sc2n1,val,12
Cc1nc(N2CCOCC2)cc(N2CCN(Cc3cnoc3C)CC2)n1,train,5
Cc1nc(NC(=O)CCSc2ccc3nncn3n2)sc1C,train,14
Cc1nc(NC(=O)CN(C)c2nc3c(C)ccc(C)c3s2)sc1C,test,9
Cc1nc(NC(=O)CN2CCc3ccccc3C2)nc2c1C(=O)CC(C)(C)C2,test,5
Cc1nc(NC(=O)N2CCCC2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,train,11
Cc1nc(NC(=O)N2CCCC2C(N)=O)sc1-c1csc(C(C)(C)C)n1,val,10
Cc1nc(NC(=O)NCCc2nnn(CCF)n2)sc1-c1ccc(S(C)(=O)=O)c(F)c1,val,14
Cc1nc(NC(=O)c2ccc3c(c2)OCO3)sc1C,train,5
Cc1nc(NC(=O)c2ccccc2)sc1CN1CCCC1,train,7
Cc1nc(NC(CC(C)C)C(=O)O)c2nc(C)oc2n1,train,5
Cc1nc(NC(CC(N)=O)C(=O)O)c2cc(-c3ccccc3)sc2n1,train,10
Cc1nc(NC2CC2)sc1C(=O)NCCc1c[nH]c2ccccc12,train,9
Cc1nc(NC2CCCCC2)sc1C(=O)Nc1ccc(F)cc1F,val,10
Cc1nc(NC2CCN(C3CCOCC3)C2)c2c3c(sc2n1)CCCC3,train,5
Cc1nc(NCCNC(=O)Nc2cccc(C)c2C)cc(N2CCOCC2)n1,train,17
Cc1nc(NCCNC(=O)c2ccc(Cl)cc2)cc(Nc2ccccn2)n1,train,10
Cc1nc(NCc2cnn(Cc3ccc(C(F)(F)F)nc3)c2)nc2c1NC(=O)C(C)N2C,train,10
Cc1nc(NS(=O)(=O)c2ccc(N)cc2)oc1C,train,66
Cc1nc(NS(=O)(=O)c2ccccc2)sc1C(=O)NCCc1c[nH]c2ccccc12,train,10
Cc1nc(Nc2[nH]nc3c2CN(C(=O)NC(CN(C)C)c2ccccc2)C3(C)C)c2sccc2n1,train,4
Cc1nc(Nc2ccc(F)cc2)nc(N2CCc3ccccc3C2C)c1C,train,4
Cc1nc(Nc2ccc(NC(=O)Cc3ccccc3)cc2)cc(-n2ccnc2)n1,train,13
Cc1nc(Nc2cnn(C3CCNCC3)c2)nc2c1N(C)C(=O)c1cc3ccccc3cc1N2C,train,4
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)COCCOCCOCCNC(=O)C(CC(C)C)NC(=O)C(O)C(N)Cc3ccccc3)CC2)n1,train,8
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,train,36
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCNCC2)n1,test,6
Cc1nc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc3C)s2)cc(N2CCN(CCO)CC2)n1,val,9
Cc1nc(S(=O)(=O)N2CCSC(c3cccs3)CC2)cn1C,test,5
Cc1nc(S(=O)(=O)N2CCc3c(c(-c4nnc(-c5ccccc5F)o4)nn3C)C2)cn1C,val,4
Cc1nc(SCCCCN2C(=O)c3ccccc3C2=O)c2c3c(sc2n1)CCC3,train,5
Cc1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1C(C)C,val,5
Cc1nc2c(=O)n(C)c(=O)nc-2n(C)n1,train,4
Cc1nc2c(C)cccn2c(=O)c1CCN1CCC(c2noc3cc(F)ccc23)CC1,train,5
Cc1nc2c(F)cc(-c3nc(Cl)ncc3F)cc2n1C(C)C,train,5
Cc1nc2c(NCc3cccc(S(C)(=O)=O)c3)nccn2c1-c1ccc(O)c(F)c1,train,10
Cc1nc2c(NS(=O)(=O)c3ccc(F)c(C)c3)cccn2n1,train,10
Cc1nc2c(OCc3ccccc3)cccn2c(=O)c1CCO,train,5
Cc1nc2c([nH]1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)CC2,test,14
Cc1nc2c(c(N(C)C3CN(c4ccc5nncn5n4)C3)n1)CCC2,train,12
Cc1nc2c(c(N3CC4CN(C(=O)c5cn(C)nc5C(F)F)CC4C3)n1)CCC2,train,5
Cc1nc2c(ccc3ccccc32)s1,val,1
Cc1nc2c(cnn2-c2ccccc2Cl)c(=O)n1-c1ccc(N2CCC(C)CC2)cc1,train,5
Cc1nc2c(sc(=S)n2-c2ccccc2)c(=O)n1N=Cc1ccc(Cl)cc1,test,5
Cc1nc2cc(-n3c(-c4nonc4N)nc4cnccc43)ccc2[nH]1,train,14
Cc1nc2cc(-n3ncc(C(=O)c4cc5ccccc5[nH]4)c3N)ccc2[nH]1,train,9
Cc1nc2cc(C(=O)N3CCC4(CC3)CC(=O)c3c(cnn3C(C)C)C4)ccc2[nH]1,test,8
Cc1nc2cc(F)ccc2c(=O)n1CC1CCN(C2CCCNC2=O)CC1,train,4
Cc1nc2cc(NC(=O)C(CC(C)C)n3cccc3)ccc2n1CCCN(C)C,train,13
Cc1nc2cc(NC(=O)CCc3c[nH]c4ccccc34)ccc2n1CCCN(C)C,train,9
Cc1nc2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc2n1CCCN(C)C,train,4
Cc1nc2ccc(-c3c(Nc4ccccn4)[nH]c4c(-c5ccccc5)c(-c5ccccc5)nn4c3=O)cc2s1,test,4
Cc1nc2ccc(NC(=O)CC3CC4CCC3C4)cc2nc1C,test,14
Cc1nc2ccc(NC(=O)Nc3ccnc4cccnc34)cc2o1,train,3
Cc1nc2ccc(NCc3cccc(C(F)(F)F)c3)cc2n(CCNC(=O)CO)c1=O,train,15
Cc1nc2cccc(C(=O)NCCc3c(C)[nH]c4ccc(OC(F)(F)F)cc34)c2o1,train,8
Cc1nc2cccc(N)c2c(=O)n1C1CCC(=O)NC1=O,val,5
Cc1nc2ccccc2[nH]1,train,15
Cc1nc2ccccc2c(-c2ccc3c(c2)CCCO3)c1C(OC(C)(C)C)C(=O)O,val,7
Cc1nc2ccccc2c(=O)n1-n1c(-c2ccccc2)cc(C(F)(F)F)c(C#N)c1=O,train,5
Cc1nc2ccccc2c(C(=O)O)c1C(=O)O,train,3
Cc1nc2ccccc2c(C(=O)O)c1O,train,4
Cc1nc2ccccc2c2nc(NC(=O)c3cnsn3)nn12,train,2
Cc1nc2ccccc2n1C1CN(c2ncc(Cl)cc2Cl)C1,train,5
Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,train,5
Cc1nc2ccccc2nc1N1CCCC(NS(=O)(=O)C2CC2)C1,train,11
Cc1nc2ccccc2nc1N=Nc1ccccc1,train,5
Cc1nc2ccccc2s1,train,6
Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,train,5
Cc1nc2ccccn2c(=O)c1CCN1CCC(C(O)c2ccc(F)cc2)CC1,train,1
Cc1nc2ccccn2c(=O)c1CCNCCC(C(=O)O)C(=O)c1ccc(F)cc1,val,1
Cc1nc2ccccn2c(=O)c1Cc1nnc(SCc2cc(=O)c3cccc(C)c3[nH]2)n1C,train,9
Cc1nc2ccccn2c1C(=O)N1CCC(N2c3ccccc3N(C)S2(=O)=O)CC1,train,7
Cc1nc2ccccn2c1C(=O)NCc1ccc(Cl)cc1,test,1
Cc1nc2ccccn2c1C(=O)NNS(=O)(=O)c1ccc(C(C)(C)C)cc1,train,9
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,test,32
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O,train,13
Cc1nc2nc(NC3CN(c4cnccn4)C3)ccc2c(C)c1Br,val,10
Cc1nc2ncccc2c(=O)n1-c1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,train,8
Cc1nc2ncnn2c(N2CC(n3nc(-c4ccncc4)ccc3=O)C2)c1C,train,5
Cc1nc2oc(-c3ccccc3)nc2cc1NC(=O)c1ccoc1,test,9
Cc1nc2sc(C(c3cccs3)N3CCN(C)CC3)c(O)n2n1,train,7
Cc1nc2sc(C)c(C)n2c(=O)c1NC(=O)C1CCCO1,train,6
Cc1nc2sc3c(c2c(=O)n1NC(=O)c1nn(C)c(C(F)(F)F)c1Cl)CCCC3,train,10
Cc1nc2scc(-c3cccc(NC(=O)COc4ccc(F)cc4F)c3)n2c(=O)c1C,train,19
Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,train,1
Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccccc2)c2ccc(F)cc2)CC1,train,5
Cc1nc2sccn2c1C(=O)NN=Cc1ccc(C(C)C)cc1,test,10
Cc1ncc(-c2c[nH]c3ccccc23)o1,train,2
Cc1ncc(-c2ccnc(Nc3ccc(S(C)(=O)=O)cc3)n2)n1C(C)C,train,14
Cc1ncc(C(CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1,train,11
Cc1ncc(C)n2nc(C3CC3c3nc4c5cccnc5ccn4c3C)nc12,train,4
Cc1ncc(CCCN(C)C)cc1Nc1ncc2c(n1)-c1ccc(C(F)(F)F)cc1NC(=S)C2,train,4
Cc1ncc(CN2CC=C(c3ccccc3)CC2)c(N)n1,train,5
Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,train,8
Cc1ncc(CO)c(C(=O)O)c1O,train,54
Cc1ncc(CO)c(C=O)c1O,train,44
Cc1ncc(CO)c(CN)c1O,train,43
Cc1ncc(CO)c(CO)c1O,train,95
Cc1ncc(CO)c2c1Oc1nc(-c3ccc(F)cc3)nc(SC(C)C)c1C2,test,3
Cc1ncc(COC2OC(CO)C(O)C(O)C2O)c(CO)c1O,train,2
Cc1ncc(COP(=O)(O)O)c(C=O)c1O,train,26
Cc1ncc(COP(=O)(O)O)c(CN(CCN(CC(=O)O)Cc2c(COP(=O)(O)O)cnc(C)c2O)CC(=O)O)c1O,train,10
Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,test,18
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1,train,16
Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1,train,8
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1,train,1
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)([O-])O)c2C)c(N)n1,train,2
Cc1ncc(C[n+]2csc(CCOP(=O)([O-])O)c2C)c(N)n1,train,8
Cc1ncc(Cl)cc1NCc1ccc(C(=O)NC(CC2CCCC2)C(=O)NC2CC2)s1,train,20
Cc1ncc(F)c(Nc2[nH]nc3c2CN(C(=O)N2CC(C)N(CC4CCOCC4)CC2C)C3(C)C)n1,train,12
Cc1ncc(NC(=O)NC2c3ccccc3-c3ccccc32)c(-c2ccccc2)n1,train,15
Cc1ncc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1,train,12
Cc1ncc(NC(=O)c2ccc3nc(C(C)(C)C)cn3n2)s1,train,5
Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(N2CCOCC2)c1,train,15
Cc1ncc(OCC2(c3cccc(F)c3)CC2C(=O)Nc2ccc(F)cn2)c(C)n1,train,7
Cc1ncc([N+](=O)[O-])n1C,train,11
Cc1ncc([N+](=O)[O-])n1CC(C)O,val,8
Cc1ncc([N+](=O)[O-])n1CC(CN1CCOCC1)OP(=O)(O)O,train,10
Cc1ncc([N+](=O)[O-])n1CC(O)CCl,train,22
Cc1ncc([N+](=O)[O-])n1CC(O)CN1CCOCC1,train,12
Cc1ncc([N+](=O)[O-])n1CCCO,train,1
Cc1ncc([N+](=O)[O-])n1CCO,train,30
Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(Nc1ncccn1)C(Cl)(Cl)Cl,train,15
Cc1ncc([N+](=O)[O-])n1CCOC(=O)c1ccccc1,train,4
Cc1ncc([N+](=O)[O-])n1CCc1ccncc1,train,4
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,train,21
Cc1ncc[nH]1,train,3
Cc1nccc(NCc2nnc3ccc(N4CCCC4)nn23)n1,train,5
Cc1nccc(OC2CCN(C(=O)c3ccccc3C(=O)c3ccccc3)CC2)n1,train,4
Cc1nccc2c1[nH]c1ccccc12,test,60
Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12,train,15
Cc1ncccc1NC(=O)c1ccc2c(c1)CCC1CC(OP(=O)(O)O)(C(F)(F)F)CCC21Cc1ccccc1,train,8
Cc1nccn1-c1cc(N2CCC3(CC2)OCCO3)nc2ccnn12,train,4
Cc1nccn1-c1cc(Nc2ccc(OC(F)F)cc2)ncn1,test,17
Cc1nccn1-c1ccc(C(=O)N(Cc2ccccc2)c2ccccn2)nn1,train,7
Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1,train,2
Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,train,21
Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,train,4
Cc1nccn1Cc1ccccc1,val,1
Cc1nccnc1N1CCCCC1,train,4
Cc1ncnc(C(=O)Nc2nc(-c3ccc(F)cc3F)cs2)c1C,train,10
Cc1ncnc(N(C)C2CCCN(S(=O)(=O)c3cc(F)cc(F)c3)C2)c1F,train,5
Cc1ncnc(N2CC3CN(C(=O)CSC4CCCC4)CC3C2)c1C,train,5
Cc1ncnc(N2CCN(S(=O)(=O)c3cnn(C)c3)CC2)c1F,train,4
Cc1ncnc(N2CCN(c3ncnc4[nH]ncc34)CC2)c1C,train,5
Cc1ncnc(OCC2CCN(C(=O)Cn3cncn3)CC2)c1C,train,4
Cc1ncnc2[nH]cnc12,train,4
Cc1ncoc1-c1nnc(SCCCN2CC3CC3(c3ccc(C(F)(F)F)cc3F)C2)n1C,train,7
Cc1ncsc1-c1ccc(C(C)NC(=O)C2CC(O)CN2C(=O)C(N)C(C)(C)C)cc1,train,14
Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2)cc1,train,6
Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(C(C)C)N2Cc3ccccc3C2=O)cc1,train,9
Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(N)C(C)(C)C)cc1,train,5
Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)C2(C#N)CC2)C(C)(C)C)cc1,train,13
Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(O)c1,train,11
Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)COCCOc2ccc(-c3cc(Nc4ccc(OC(F)(F)F)cc4)ncn3)cc2)C(C)(C)C)cc1,train,9
Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)cc1,train,10
Cc1ncsc1CCCl,test,21
Cc1ncsc1CCO,train,25
Cc1ncsc1CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,5
Cc1ncsc1CN1CCCCC1c1nncn1-c1ccccc1,train,4
Cc1nn(-c2cc(C)c3ccccc3n2)c2c1C1C(C2)C1(C)C,train,5
Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F,val,27
Cc1nn(-c2ccc(Nc3ccc(NC(=O)c4c(F)cccc4F)cc3)nn2)c(C)c1C,train,14
Cc1nn(-c2ccc3nnc(C)n3n2)c(C)c1CCC(=O)N1CCC(Cc2ccccc2)CC1,train,5
Cc1nn(-c2ccccc2)c(C)c1C=CC(=O)c1ccc2c(c1)OCO2,train,2
Cc1nn(-c2ccccc2)c(C)c1C=NN1CCN(Cc2ccccc2)CC1,val,5
Cc1nn(-c2ccccc2)c(C)c1CN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1,train,2
Cc1nn(-c2ccccc2)c2nc3c(cc12)C(=O)NC(c1cccs1)N3,train,9
Cc1nn(-c2ccccc2)c2sc(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cc12,train,10
Cc1nn(-c2ccccc2)cc1C1CC(c2ccc(Cl)cc2)=Nc2ncnn21,test,10
Cc1nn(-c2ccccc2)nc1C(=O)Nc1cccc(C2OCCCO2)c1,train,5
Cc1nn(-c2ccccn2)c(C)c1CCNC(=O)c1ccncc1,train,10
Cc1nn(-c2nc(=O)c(C)c(C)[nH]2)c(C)c1CCC(=O)NCc1c(F)cccc1F,train,10
Cc1nn(-c2nc3ccccc3n2C)c2c1C(c1cccc(F)c1F)CC(=O)N2,train,4
Cc1nn(-c2ncccc2CO)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12,val,4
Cc1nn(-c2nccnc2N2CCC(NC(=O)OC(C)(C)C)CC2)c(C)c1C,test,5
Cc1nn(-c2ncnc3[nH]cnc23)c2c1C(c1ccc(F)cc1Cl)CC(=O)N2,train,8
Cc1nn(C(=O)c2cccnc2)c(C)c1Sc1ccc(Br)cc1,train,5
Cc1nn(C(C)C)c(C)c1S(=O)(=O)NCC(OCCO)c1cccs1,train,12
Cc1nn(C(C)c2ccccc2)c2c1C(c1ccccc1)SCC(=O)N2,train,10
Cc1nn(C)c(C(OC(=O)C(C)(C)C)=C(C#N)c2ccc(C(C)(C)C)cc2)c1C,val,5
Cc1nn(C)c(C)c1-c1cc(C(=O)NCCn2cccc2)[nH]n1,train,14
Cc1nn(C)c(C)c1C(=O)NCc1ccc(-c2ccoc2)nc1,train,4
Cc1nn(C)c(C)c1C=NNC(=O)c1nc2nc(-c3ccc(Cl)cc3)cc(C)n2n1,val,5
Cc1nn(C)c(C)c1CCCN(C)C(=O)COc1ccc(NC(=O)C2CC2)cn1,train,18
Cc1nn(C)c(C)c1CN(C(=O)c1ccc(OCC(C)C)cc1)c1ccccc1,test,8
Cc1nn(C)c(C)c1CNC(=O)c1[nH]c2ccccc2c1NC(=O)c1ccc(Cl)cc1,train,11
Cc1nn(C)c(C)c1NS(=O)(=O)c1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl,train,1
Cc1nn(C)c(C)c1S(=O)(=O)N1CC(Cn2ccnc2)C1,train,5
Cc1nn(C)c(C)c1S(=O)(=O)N1CCC2(CC1)OC(=O)c1ccccc12,train,5
Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n(CCN3CCOCC3)c12,train,5
Cc1nn(C)c(F)c1C(=O)Nc1ccccc1C(C)CC(C)C,train,7
Cc1nn(C)c(Oc2ccccc2)c1C=NOCc1ccc(C(=O)OC(C)(C)C)cc1,train,12
Cc1nn(C)c2c1C(c1ccc(C(F)(F)F)cc1)C(C#N)C(=N)O2,train,5
Cc1nn(C)c2nc(NNC(=O)Nc3cc(Cl)nc(Cl)c3)cc(C(C)C)c12,train,13
Cc1nn(C)cc1-c1nc2c(N3CCN(Cc4ccc(Cl)cc4)CC3)c(Cl)cnc2[nH]1,train,9
Cc1nn(C)cc1C(C)Nc1nncc(-c2ccc(C(F)(F)F)cc2)n1,train,1
Cc1nn(C)cc1C=NNC(=O)c1ccc(Cn2cc(Cl)cn2)cc1,train,10
Cc1nn(C)cc1CN1CCC(c2ccc(C(=O)Nc3ccccc3N)cc2)CC1,train,2
Cc1nn(C)cc1CNC(=O)COc1ccc(I)cc1,val,5
Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1CC(C)CC1(C)C,train,1
Cc1nn(C)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1,train,7
Cc1nn(C2CCS(=O)(=O)C2)c(C)c1CCC(=O)O,train,6
Cc1nn(CC(=O)N2CCCc3ccccc32)c(=O)c2c1cnn2-c1cccc(Cl)c1,train,5
Cc1nn(CC(=O)NC2CC2)c(=O)c2nc(-c3ccccc3)sc12,train,5
Cc1nn(CC(=O)NCCc2c(C)[nH]c3ccc(OCc4ccccc4)cc23)c(C)c1Cl,train,7
Cc1nn(CC(=O)NCCc2c[nH]c3ccc(Cl)cc23)c(=O)c2noc(C)c12,val,13
Cc1nn(CC(=O)n2nc(C)c(Br)c2C)c(C)c1Cl,train,5
Cc1nn(CC(F)(F)F)cc1Nc1ncc(Br)c(NCc2ccc(S(N)(=O)=O)cc2)n1,val,11
Cc1nn(CCC(=O)NNC(=S)Nc2cccc(Cl)c2)c(C)c1Br,train,10
Cc1nn(CCNC(=O)C2CCOC2)c(C)c1-c1cccs1,train,5
Cc1nn(CCNC(=O)c2ccccc2SC(F)F)c(C)c1-c1ccco1,train,12
Cc1nn(CCNS(=O)(=O)Cc2ccccc2F)c(C)c1-c1ccsc1,train,10
Cc1nn(Cc2cccc(C(=O)NN=Cc3cccc4cccnc34)c2)c(C)c1Cl,val,10
Cc1nn(Cc2ccccc2)c(Cl)c1C(=O)NC1CCCCCC1,train,1
Cc1nn2c(S(=O)(=O)N3CCSCC3)c(C(C)C)nc2s1,val,5
Cc1nnc(-c2c(C)[nH]c(C)c2S(=O)(=O)N2CCC(N3CCCCC3)CC2)o1,train,10
Cc1nnc(-c2c(S(=O)(=O)NC3CCN(Cc4ccccc4)CC3)c(C)n(C)c2C)o1,train,7
Cc1nnc(-c2cc(C)n(CC(=O)Nc3ccc(Br)cc3C)c2C)o1,train,13
Cc1nnc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)s1,train,6
Cc1nnc(-c2ccc3ccn(CC(=O)Nc4cccc(CN5CCCC5)c4)c3c2)o1,train,13
Cc1nnc(-c2ccc3occ(-c4ccc(S(C)=O)cc4)c3c2)o1,train,1
Cc1nnc(-c2cccc(Cl)c2)nc1N1CCC(C)CC1,train,5
Cc1nnc(-c2ccccc2)c(=O)n1N,train,47
Cc1nnc(-c2cccs2)c2cn(-c3cccc(Cl)c3)nc12,train,2
Cc1nnc(-c2sc(NC(=O)C(C(C)C)n3c(=O)[nH]c4ccccc4c3=O)nc2C)o1,train,10
Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1,test,13
Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1,train,14
Cc1nnc(C2CCCN(c3ncnc4ccc(F)cc34)C2)o1,train,5
Cc1nnc(CC2C=C(c3ccc(Cl)cc3)c3ccccc3-n3c(C)nnc32)o1,train,5
Cc1nnc(CN2CCC(Oc3ccncc3Br)C2)n1C,train,4
Cc1nnc(CNCCN2C(=O)c3cccc4c(N(C)C)ccc(c34)C2=O)s1,val,8
Cc1nnc(CNCCN2C(=O)c3cccc4cccc(c34)C2=O)s1,train,5
Cc1nnc(N)s1,train,13
Cc1nnc(N2CC(NC(=O)c3cccc4c3OCCO4)C2)s1,train,5
Cc1nnc(N2CC(Nc3nccc(C(F)(F)F)n3)C2)s1,train,5
Cc1nnc(N2CCN(c3ncnc(C(C)(C)C)c3F)CC2)s1,train,5
Cc1nnc(NC(=O)CN2CCC3(CC2)NC(=O)N(C)C3=O)s1,train,10
Cc1nnc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2C)o1,train,1
Cc1nnc(NC(=O)c2nc(S(=O)(=O)Cc3ccc(F)cc3)ncc2Cl)s1,train,7
Cc1nnc(NC(=O)c2nn(-c3ccc(Cl)cc3)ccc2=O)s1,train,8
Cc1nnc(NCCCN2CCN(C)CC2)c2nn(-c3ccccc3)c(C)c12,train,5
Cc1nnc(NCc2cccc(Cl)c2)c2ccccc12,train,1
Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,train,14
Cc1nnc(SCC#CCOC(=O)c2ccc(Br)cc2)s1,test,5
Cc1nnc(SCC(=O)NC(C)(C)C)n1NCc1c(F)cccc1Cl,train,5
Cc1nnc(SCC(=O)NN=Cc2c[nH]nc2-c2ccc(Cl)c(Cl)c2)n1-c1ccccc1,train,10
Cc1nnc(SCC(=O)Nc2ccccc2N2CCN(S(C)(=O)=O)CC2)n1C,train,10
Cc1nnc(SCC(=O)Nc2nc3ccc(Br)cc3s2)s1,train,8
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cc(Cl)c(=O)c(Cl)c4)C3SC2)s1,train,5
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1,val,30
Cc1nnc(SCc2nc3ccccc3c(=O)n2-c2ccccc2Cl)n1N,train,10
Cc1nnc(Sc2ccnc3cc(C(F)(F)F)ccc23)s1,train,5
Cc1nnc2c(N3CC4(CC(c5ccccc5)C4)C3)nccn12,train,5
Cc1nnc2ccc(NCCn3nc(-c4ccc(F)cc4)ccc3=O)nn12,train,15
Cc1nnc2n1-c1ccc(Br)cc1C(c1ccccn1)=NC2,train,1
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,train,5
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,train,3
Cc1nnc2n1-c1ccc(N)cc1C(c1ccccc1Cl)=NC2,train,1
Cc1nnc2n1-c1ccc([N+](=O)[O-])cc1C(c1ccccc1)=NC2,train,1
Cc1nnc2n1-c1ccccc1C(c1ccc(Cl)cc1)=CC2,train,5
Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2,train,7
Cc1nnc2n1N=C(c1ccc(Br)cc1)CS2,test,5
Cc1nnc2sc(-c3cnn(-c4ccccn4)c3C(F)(F)F)nn12,train,5
Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C,train,13
Cc1nnc2sc(C(=O)c3ccc(F)cc3)c(O)n2c1=O,train,11
Cc1nnc2sc(COc3ccccc3Cl)nn2c1=O,train,5
Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n(C(c3ccccc3)C3CCOCC3)c2c1,train,7
Cc1nnsc1-c1nn2c(-c3cccc(C(F)(F)F)c3)nnc2s1,train,4
Cc1nnsc1C(=O)N1CCN(C2=NN=C(c3ccccc3)CS2)CC1,train,10
Cc1nnsc1C(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1,train,3
Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)OC(C)c1ccccc1,train,18
Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1,val,23
Cc1noc(-c2ccc(-c3ccc(CC(=O)O)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl,test,6
Cc1noc(-c2ccc(CSCCC(=O)O)cc2)c1NC(=O)OC(C)c1ccccc1Cl,train,9
Cc1noc(-c2cncnc2Nc2ccc(Br)c(C)c2)n1,train,6
Cc1noc(C)c1-c1cc(C(O)(c2ccccn2)c2ccccn2)c2[nH]c(C3CC3)nc2c1,train,10
Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(=O)O)c(Cl)c1,train,5
Cc1noc(C)c1-c1cc(Cl)c(Nc2ccccc2C(O)=NO)c(Cl)c1,train,3
Cc1noc(C)c1-c1cc(O)cc(C(O)c2ccccc2)c1,train,1
Cc1noc(C)c1-c1cc(O)cc(C(O)c2cccnc2)c1,train,9
Cc1noc(C)c1-c1ccc(-c2cc(C(N)=O)c(NC(N)=O)s2)c(OC2CCNC2)c1,val,7
Cc1noc(C)c1-c1ccc(C(=O)N2C(C(=O)O)CSC2c2ccccc2Cl)cc1,val,8
Cc1noc(C)c1-c1ccc2[nH]c(=O)n3c2c1OCC3c1ccccn1,test,5
Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn(C(C)c3ccccn3)c2c1,train,14
Cc1noc(C)c1C(=O)N1CCCC(c2[nH]c3c(C)cccc3c2-c2ccncc2)C1,train,1
Cc1noc(C)c1C1CCCN1C(=O)c1c(Cl)cnn1C,train,5
Cc1noc(C)c1CC(=O)N1CCCn2cc(-c3ccccc3F)nc21,train,5
Cc1noc(C)c1CC(=O)NCCn1ccc2c(Cl)cccc21,val,14
Cc1noc(C)c1CCC(=O)NCC(c1ccsc1)c1ccco1,train,6
Cc1noc(C)c1Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)C4CCCN4)cc3)ccc21,train,1
Cc1noc(C)c1S(=O)(=O)N(Cc1ccco1)Cc1nn(C)c2c1CCC2,test,2
Cc1noc(C)c1S(=O)(=O)N1C2CCC1CC1(C2)CN(C)C(=O)C(C)O1,train,5
Cc1noc(C)c1S(=O)(=O)N1CC2CN(c3cnccn3)CC2C1,train,3
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NCCc2csc(-c3cccs3)n2)CC1,test,16
Cc1noc(C)c1S(=O)(=O)NCC(O)(c1ccco1)C1CC1,train,5
Cc1noc(C2CC(F)CN2C(=O)Cn2nnc3ccccc32)n1,train,14
Cc1noc(COc2ccccc2OCc2onc(C)c2Cl)c1Cl,train,5
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,train,75
Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1C(c1ccc(Cl)cc1)=NC2CC(N)=O,train,13
Cc1noc2cc(OCC(O)COc3ccc4c(C)noc4c3)ccc12,train,1
Cc1noc2nc(C(C)C)cc(C(=O)NCCc3c[nH]c4ccccc34)c12,train,10
Cc1noc2ncn(CC(=O)NCCCN3CCN(C4CCCCC4)CC3)c(=O)c12,train,17
Cc1nonc1CN1CCN(C(=O)c2cc(=O)c3cc(Cl)cc(Cl)c3o2)CC1,train,7
Cc1nonc1NC(=O)C(C)Oc1ccc(C(C)(C)C)cc1,train,5
Cc1nsc(-c2nnc3n2CCN(C(=O)c2ccc(F)cc2)C3C)n1,train,5
Cc1oc(-c2[nH]ncc2C(=O)N(C)C)cc1S(=O)(=O)NCCCN(C)C,train,13
Cc1oc(-c2[nH]ncc2C(=O)N2CCOCC2)cc1S(=O)(=O)Nc1cccc(F)c1,train,9
Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2c(=O)[nH]cnc2n1-c1ccccc1,test,6
Cc1oc(-c2ccc(Cl)cc2)nc1CSc1nc2c(=O)[nH]cnc2n1C,test,6
Cc1oc(-c2ccc(NC(=O)CC(C)(C)C)cc2)nc1Cn1cccn1,train,13
Cc1oc(-c2ccc(OC(C)C)cc2)nc1CSc1nc2c(=O)[nH]cnc2n1C,train,6
Cc1oc(-c2ccc(OC(C)C)cc2)nc1Cn1ccn2nc(-c3ccc4c(c3)OCO4)cc2c1=O,val,5
Cc1oc(-c2cccc(Br)c2)nc1CSc1nc2c(=O)[nH]cnc2n1C,test,6
Cc1oc(-c2cccc(Cl)c2)nc1CSc1nc2c(=O)[nH]cnc2n1C,test,6
Cc1oc(-c2ccccc2)cc1C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,test,6
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1,train,17
Cc1oc(-c2ccccc2)nc1CCOc1cccc2c1ccn2CCC(=O)O,train,13
Cc1oc(-c2ccccc2)nc1CSc1nc2c(=O)[nH]cnc2n1C,train,6
Cc1oc(-c2ccccc2)nc1Cn1c(=O)n(C2CC2)c(=O)c2cc(F)c(F)cc21,train,5
Cc1oc(-c2ccccc2Cl)nc1CSc1nc2c(=O)[nH]cnc2n1C,train,6
Cc1oc(=O)c(C)c(O)c1C,train,9
Cc1oc(=O)c2c(O)cc(O)c(C=O)c2c1C,train,2
Cc1oc(=O)ccc1CCCC(=O)O,val,6
Cc1oc(=O)oc1COC(=O)C1=C(C2CCCO2)SC2C(C(C)O)C(=O)N12,train,15
Cc1oc(C(=O)NCc2cccnc2)cc1S(=O)(=O)N(C)c1ccccc1,train,21
Cc1oc(C)c(C(=O)NC(Cc2ccccc2)C(=O)O)c1C(=O)NC(Cc1ccccc1)C(=O)O,train,5
Cc1oc(C)c(C(=O)Nc2ccccc2)c1C,train,6
Cc1oc(C)c(O)c1O,train,5
Cc1oc(C2CCN(S(=O)(=O)c3ccccc3F)CC2)nc1C(=O)N(C)C,val,4
Cc1oc(CC(C)C)cc1C(=O)O,val,3
Cc1oc2c(C)c3oc(=O)c(CC(=O)N4CCC(C(N)=O)CC4)c(C)c3cc2c1C,train,6
Cc1oc2c(C)c3oc(=O)c(CC(=O)NC(CC(C)C)C(=O)NC(Cc4ccccc4)C(=O)O)c(C)c3cc2c1C,train,1
Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4CC5CC(C4)c4cccc(=O)n4C5)c(C)c3cc2c1C,train,1
Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCCN4CCCC4=O)c(C)c3cc2c1C,train,1
Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCCN4CCOCC4)c(C)c3cc2c1C,val,1
Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCCn4ccnc4)c(C)c3cc2c1C,test,1
Cc1oc2c(C)c3oc(=O)c(CCC(=O)NCCN4CCOCC4)c(C)c3cc2c1C,train,1
Cc1oc2c(CN3CCCC3)c(O)ccc2c(=O)c1-c1nc2ccccc2s1,train,57
Cc1oc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1C(C)(C)O,val,8
Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCCCN4CCCC4=O)c(C)c32)c1C,train,1
Cc1oc2c(c(C)cc3oc(=O)c(CC(=O)NCCc4ccc(O)cc4)c(C)c32)c1C,val,33
Cc1oc2cc(O)ccc2c(=O)c1-c1ccccc1,train,22
Cc1oc2cc(OC(=O)C(Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2,train,10
Cc1oc2cc(OC(=O)C(Cc3ccc(OC(=O)OC(C)(C)C)cc3)NC(=O)OC(C)(C)C)ccc2c(=O)c1-c1ccc2c(c1)OCCCO2,train,5
Cc1oc2cc(OCC(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NC(=O)CN)ccc2c(=O)c1-c1ccc(F)cc1,train,6
Cc1oc2cc(OCC(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NCC(N)=O)ccc2c(=O)c1-c1ccc2c(c1)OCCO2,train,24
Cc1oc2cc(OCC(=O)N3CCCC3CO)ccc2c(=O)c1-c1ccccc1,val,3
Cc1oc2cc(OCC(=O)NC(CCCN=C(N)N)C(=O)O)ccc2c(=O)c1-c1ccc(F)cc1,train,28
Cc1oc2cc(OCC(=O)OC3CCC4(C)C(=CCC5C6CCC(C(C)CCCC(C)C)CC6(C)CCC54)C3)ccc2c(=O)c1Oc1ccc(Br)cc1,train,50
Cc1oc2cc3oc(=O)c(CC(=O)N(C)CCc4ccccn4)c(C)c3cc2c1C,train,55
Cc1oc2cc3oc(=O)c(CC(=O)NC(C(=O)NC(C(=O)O)c4ccccc4)C(C)C)c(C)c3cc2c1C,train,1
Cc1oc2cc3oc(=O)c(CC(=O)NC(C)C(=O)NC(Cc4ccc(Cl)cc4)C(=O)O)c(C)c3cc2c1C,train,1
Cc1oc2cc3oc(=O)c(CC(=O)NC(CC(C)C)C(=O)O)c(C)c3cc2c1-c1ccccc1,val,10
Cc1oc2cc3oc(=O)c(CC(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C,train,10
Cc1oc2cc3oc(=O)c(CCC(=O)N4CC5CC(C4)c4cccc(=O)n4C5)c(C)c3cc2c1C,test,1
Cc1oc2cc3oc(=O)c(CCC(=O)NC(Cc4c[nH]c5ccccc45)C(=O)O)c(C)c3cc2c1C,test,10
Cc1oc2cc3oc(=O)c(CCC(=O)NC4CC4)c(C)c3cc2c1C,train,1
Cc1oc2cc3oc(=O)c(CCC(=O)NCCCN4CCOCC4)c(C)c3cc2c1C,train,1
Cc1oc2cc3oc(=O)c(CCC(=O)NCCCn4ccnc4)c(C)c3cc2c1C,train,1
Cc1oc2cc3oc(=O)c(CCC(=O)NCCN4CCOCC4)c(C)c3cc2c1C,train,1
Cc1oc2cc3oc(=O)c(CCC(=O)NCc4ccccn4)c(C)c3cc2c1C,train,1
Cc1oc2ccc(O)cc2c1C(=O)O,train,2
Cc1oc2nc1C(=O)NC(C(C)C)c1nc(cs1)C(=O)NC(C)c1nc(cs1)C(=O)NC2C,train,2
Cc1oc2nc1C(=O)NC(C)c1nc(cs1)C(=O)NC(CCS(C)=O)c1nc(cs1)C(=O)NC2C,train,1
Cc1oc2nc3c(c(NC(=O)CN4CCCC4=O)c2c1C)CCCC3,train,9
Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)N1CCN(c2ccccn2)CC1,train,5
Cc1occc(=O)c1O,train,22
Cc1occc(=O)c1OC1OC(CO)C(O)C(O)C1O,train,23
Cc1occc(=O)c1OC1OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C1O,train,20
Cc1occc(=O)c1OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O,train,29
Cc1occc(=O)c1OS(=O)(=O)O,test,2
Cc1occc1-c1nn2c(CSC(C)(C)C)nnc2s1,val,5
Cc1occc1-c1nnc2sc(CCc3ccccc3)nn12,train,3
Cc1occc1C(=O)NNC(=O)c1ccccc1I,train,6
Cc1occc1C(=O)Nc1ccccc1,test,7
Cc1occc1C(=O)Nc1nn(Cc2ccc(C(F)(F)F)cc2)c2ccccc12,train,5
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,train,25
Cc1onc(-c2c(Cl)cccc2Cl)c1CNc1cccc(C(=O)c2cn(CCCC(=O)O)c3ccccc23)c1,train,9
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,train,5
Cc1onc(-c2ccc(F)cc2)c1COc1ccc(C(=O)N2CCS(=O)(=O)CC2)cn1,train,5
Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,train,4
Cc1onc(-c2ccccc2)c1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1,train,3
Cc1onc(-c2ccccc2)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,train,21
Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1,train,5
Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCN(Cc2nc(C3CC3)cs2)CC1,train,5
Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,train,9
Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1ccc2c(c1)OCC(C)(C)C(=O)N2C,train,12
Cc1onc(C(=O)N2CCN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)CC2)c1[N+](=O)[O-],train,8
Cc1oncc1C(=O)NCCc1ccc(-c2cnn(C)c2)s1,train,10
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,val,17
Cc1oncc1CN1CCCC(c2nnc(-c3ccccc3F)s2)C1,train,10
Cc1sc(-c2c(C#N)c(N)nc3c2CCCCC3)cc1Br,train,3
Cc1sc(-c2cc[nH]n2)cc1NC(=O)CCc1ccccc1,train,11
Cc1sc(-c2nnc(C(=O)N3CCCC3)o2)cc1S(=O)(=O)N1CCN(C)CC1,test,4
Cc1sc(-c2nnc(C(C)C)o2)cc1NS(C)(=O)=O,val,5
Cc1sc(-c2noc(C(C)C)n2)cc1S(=O)(=O)N1CCC(C(=O)N(C)Cc2ccco2)CC1,train,3
Cc1sc(-n2cnnn2)c(C(=O)NCCc2c[nH]c3ccccc23)c1C,train,4
Cc1sc(-n2cnnn2)c(C(=O)NCc2cc(F)cc3c2OCOC3)c1C,train,10
Cc1sc(C)c(-c2ccncn2)c1I,train,5
Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1,train,9
Cc1sc(C)c(C2C=CN=CN2)c1I,train,4
Cc1sc(C)c(CN2CCCCC2)c1CN1CCCCC1,train,5
Cc1sc(C)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1-c1cc(C(F)(F)F)on1,train,4
Cc1sc(CN(C)C)c2c1C(=O)c1ccccc1CS2,train,5
Cc1sc(N)c(C(=O)c2cccc(C(F)(F)F)c2)c1C,val,2
Cc1sc(N)nc1-c1c[nH]c2ccccc12,train,2
Cc1sc(N=Cc2ccc(Br)s2)c(C(N)=O)c1C,train,4
Cc1sc(NC(=O)COc2ccc(Cl)cc2)nc1-c1ccc2c(c1)NC(=O)C(C)O2,train,9
Cc1sc(NC(=O)CSc2nnc3sc4ccccc4n23)c(C#N)c1C,train,10
Cc1sc(NC(=S)NC(=O)c2ccco2)c(C(N)=O)c1C,train,4
Cc1sc(NN=Cc2cccc(Br)c2)nc1O,train,7
Cc1sc2[nH]c(=O)n(-c3ccc(Cl)c(Cl)c3)c(=O)c2c1C,train,5
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCCCC(=O)NCc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2,train,9
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCCCCCCCCNC(=O)CC1N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc31)c1nnc(C)n1-2,train,7
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCCCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2,train,12
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2,train,14
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCN1CCN(C)CC1)c1nnc(C)n1-2,train,7
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)Nc1ccc(O)cc1)c1nnc(C)n1-2,train,15
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)Nc1ccc(OCCOCCOCCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc1)c1nnc(C)n1-2,train,12
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)O)c1nnc(C)n1-2,train,9
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2,train,11
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(N)=O)c1nnc(C)n1-2,train,6
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC=O)c1nnc(C)n1-2,train,5
Cc1sc2nc(C)n(NC(=O)c3ccc(COCC(F)(F)F)cc3)c(=O)c2c1C,train,9
Cc1sc2nc(N3CCN(CC(=O)N4CCOCC4)CC3)n3ncnc3c2c1C,test,4
Cc1sc2nc(SCC(=O)NCCOCCO)nc(N)c2c1C,train,13
Cc1sc2nc3n(c(=O)c2c1C)N=C(c1cccs1)CS3,val,5
Cc1sc2ncn(CC(=O)N3CCC(C)CC3)c(=O)c2c1-c1ccc(Br)cc1,train,5
Cc1sc2ncn(N=Cc3ccccn3)c(=O)c2c1-c1ccccc1,train,5
Cc1sc[n+](CC(=O)c2ccccc2)c1C,train,9
ClC(=Cn1cncn1)c1ccc(Cl)cc1Cl,train,5
ClCCNCCCl,train,3
ClC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,14
Clc1[nH]c2c(Br)c(Br)ccc2c1Br,val,1
Clc1[nH]c2ccc(Br)c(Cl)c2c1Cl,train,1
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,train,1
Clc1cc(Br)ccc1-c1ccc(CNc2nc[nH]n2)o1,train,9
Clc1cc(Cl)c2c(c1)N=C1CCCCCN1C2,val,5
Clc1cc2c(NC3CCCC3)nnc(-c3ccncc3)c2cc1Cl,train,12
Clc1ccc(-c2ccc(Cl)cc2Cl)cc1,val,2
Clc1ccc(-c2csc(NN=C3CCCC3)n2)cc1,val,5
Clc1ccc(-c2nc3ccccc3[nH]2)cc1,train,15
Clc1ccc(-c2nccc3ccccc23)cc1,train,1
Clc1ccc(-c2nn(Cc3ccccc3)c3c2CCNCC3)cc1,val,5
Clc1ccc(-n2cc(COc3ccnc4ccccc34)nn2)cc1,train,1
Clc1ccc(-n2nnnc2-c2cnoc2-c2cccs2)cc1,train,5
Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1,train,4
Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1,train,4
Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,train,4
Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1,train,17
Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,train,5
Clc1ccc(C(c2ccc(Cl)cc2)n2cc[n+](CC(OCc3ccc(Cl)cc3Cl)c3ccc(Cl)cc3Cl)c2)cc1,train,4
Clc1ccc(C(c2ccccc2)N2CCNCC2)cc1,train,8
Clc1ccc(C2(Cn3cncn3)CC(Br)CO2)c(Cl)c1,train,10
Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1,train,4
Clc1ccc(C2(c3ccc(-c4cn[nH]c4)cc3)CCNCC2)cc1,train,7
Clc1ccc(C23CNCC2C3)cc1Cl,train,9
Clc1ccc(C2CC(c3ccco3)n3ncnc3N2)cc1Cl,train,5
Clc1ccc(C2CC3CCC2N3)cn1,train,2
Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,train,5
Clc1ccc(CCCOCCCN2CCCCC2)cc1,train,4
Clc1ccc(CCNC2CCN(Cc3ccccc3)CC2)c(Cl)c1,test,5
Clc1ccc(CCNc2cc(-c3ccccc3)nc3ncnn23)cc1,train,1
Clc1ccc(CN2CCN(C3=NCCN3)CC2)cc1Cl,train,2
Clc1ccc(CNc2cc(-n3ccnc3)ncn2)c(Cl)c1,test,8
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,train,28
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,train,21
Clc1ccc(CON=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,train,7
Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,train,6
Clc1ccc(CSC(Cn2cncn2)=Nc2ccc(Cl)cc2Cl)cc1,train,12
Clc1ccc(CSc2nnc(-c3cnccn3)n2Cc2ccco2)c(Cl)c1,train,1
Clc1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,train,14
Clc1ccc(Cc2nc3nc4c(c(N5CCN(c6ccccn6)CC5)n3n2)CCCC4)cc1,train,5
Clc1ccc(Cl)c(COC2CCCCC2n2ccnc2)c1,train,1
Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,train,5
Clc1ccc(N2CCN(Cc3c[nH]c4ncccc34)CC2)cc1,train,3
Clc1ccc(NN=C(c2ccccc2)c2ccccn2)nc1,train,12
Clc1ccc(Nc2cccc(-c3cn[nH]c3)c2)cc1,train,7
Clc1ccc(Nc2nc3ccccc3c3[nH]c(C4CCCCC4)nc23)cc1Cl,train,9
Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1,train,9
Clc1ccc(OCC2CC3CC3N2)cn1,train,6
Clc1ccc(OCC2CCN2)cn1,train,4
Clc1ccc(OCCCN2CCCCC2)c2ccccc12,train,5
Clc1ccc(OCCN2CCN(c3nc4ccccc4c4nc(-c5ccncc5)nn34)CC2)cc1,train,4
Clc1ccc(SCC#CCSc2ccc(Cl)cn2)nc1,train,4
Clc1ccc2[nH]c(-c3cccc(Br)c3)nc2c1,val,13
Clc1ccc2[nH]c3c(c2c1)CCNC3,train,3
Clc1ccc2[nH]nnc2c1,val,52
Clc1ccc2c(c1)C(C1=NCCN1)c1ccccc1CS2,train,5
Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,test,11
Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,train,2
Clc1ccc2c(c1)C=Nc1c(ncnc1N1CCOCC1)O2,train,4
Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,train,14
Clc1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2,train,19
Clc1ccc2nc(Cl)c(NCc3ccccn3)nc2c1,train,4
Clc1ccc2nc(Sc3ncccn3)c(Sc3ncccn3)nc2c1,test,2
Clc1ccc2ncnc(N3C4CCC3c3c[nH]nc3C4)c2c1,val,5
Clc1ccc2ncnc(NCc3ccc4c(c3)OCO4)c2c1,test,7
Clc1ccc2nsnc2c1NC1=NCCN1,train,6
Clc1ccc2oc(Cc3nc4cc(Cl)ccc4o3)nc2c1,train,6
Clc1cccc(-c2cc3c(N4CCN(Cc5ccc6c(c5)OCO6)CC4)nccn3n2)c1,train,2
Clc1cccc(-c2ccc(CNCCCn3ccnc3)o2)c1,train,5
Clc1cccc(-c2nnnn2Cc2cccnc2)c1Cl,train,3
Clc1cccc(-n2nnnc2NCc2ccccc2Oc2ccccn2)c1Cl,train,4
Clc1cccc(C(c2ccc(CN3CCNCC3)cc2)n2ccnc2)c1,test,1
Clc1cccc(CN=C2Nc3ccccc3NC23CCNCC3)c1,test,12
Clc1cccc(CNCCCOc2ccccn2)c1Cl,val,11
Clc1cccc(COC2CCc3ccccc3C2n2ccnn2)c1,val,1
Clc1cccc(COc2cncc(N3CCNCC3)n2)c1,train,5
Clc1cccc(CSc2nnc3ccc(-c4ccco4)nn23)c1,train,5
Clc1cccc(Cl)c1CSc1nnc(-c2ccc[nH]2)o1,train,3
Clc1cccc(Cl)c1CSc1nnc(-c2cnccn2)s1,train,2
Clc1cccc(Cl)c1NC1=NCCN1,train,31
Clc1cccc(Cl)c1Nc1ccccc1,train,16
Clc1cccc(N2CCNCC2)c1,train,10
Clc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1,train,5
Clc1cccc(Nc2nnc(-c3ccccc3)c3ccccc23)c1,train,8
Clc1cccc2c(-c3nnnn3-c3ccc4ccccc4c3)c[nH]c12,train,10
Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1,train,2
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,train,10
Clc1ccccc1C1Nn2c(Cc3ccccc3)nnc2S1,test,10
Clc1ccccc1CN1CCCN(c2ncccc2-c2nc(C3CC3)no2)CC1,train,7
Clc1ccccc1CN1CCc2sccc2C1,train,14
Clc1ccccc1Cn1cc(I)cn1,train,2
Clc1ccccc1N1CCNCC1,train,8
Clc1ccccc1Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1,val,4
Clc1ccccc1Nc1ncnc2sc3c(c12)CCC3,train,4
Clc1ccccn1,train,1
Clc1cnc(NCC(c2ccsc2)N2CCOCC2)nc1,train,5
Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1,val,3
Clc1cnccc1OCC1CCN(c2nccn3nccc23)CC1,train,4
Clc1nc(N2CCOCC2)c2sc(CN3CCN(CC4CC4)CC3)cc2n1,train,5
Clc1ncoc1-c1c[nH]c2ccccc12,train,5
Cln1nnc2ccccc21,train,21
Cn1[nH]cc2c3nn(-c4ccc(F)cc4)c(=O)c3c(-c3cccc(C(F)(F)F)c3)nc21,train,9
Cn1[nH]nnc1=S,train,3
Cn1c(-c2ccc3c(c2)OCO3)cc(=O)c2ccccc21,val,6
Cn1c(-c2ccccc2C(F)(F)F)nnc1C12CCC(c3noc(C4CC(F)(F)C4)n3)(CC1)CC2,train,5
Cn1c(-c2ccccn2)nn(CCNC(=O)Cc2cccs2)c1=O,val,5
Cn1c(=N)ccn(C2OC(CO)C(O)C2O)c1=O,train,7
Cn1c(=O)[nH]c(=O)c2[nH]c(=O)[nH]c21,train,6
Cn1c(=O)[nH]c(=O)c2[nH]cnc21,train,54
Cn1c(=O)[nH]c(=O)c2c(-c3c(O)[nH]c4ccccc34)c(-c3ccc4ccccc4c3)[nH]c21,train,10
Cn1c(=O)[nH]c(=O)c2c1n1c(-c3ccc(Br)cc3)nnc1n2Cc1ccc(F)cc1,train,9
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCCCC1)n2CCN1CCCCC1,train,5
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)CCC(=O)O)CC1)n2Cc1ccc([N+](=O)[O-])cc1,train,6
Cn1c(=O)[nH]c(=O)c2c1nc(NN=Cc1cccc([N+](=O)[O-])c1)n2Cc1ccccc1Cl,train,4
Cn1c(=O)[nH]c(=O)c2c1ncn2CC(=O)O,train,4
Cn1c(=O)[nH]c2[nH]c(=O)[nH]c(=O)c21,val,14
Cn1c(=O)[nH]c2[nH]c(=O)[nH]c2c1=O,train,47
Cn1c(=O)[nH]c2[nH]c(=O)n(C)c2c1=O,train,33
Cn1c(=O)[nH]c2[nH]cnc2c1=O,train,38
Cn1c(=O)[nH]c2c(C(=O)N3CCC4(CC3)OCCO4)snc2c1=O,train,6
Cn1c(=O)[nH]c2c([nH]c(=O)n2C)c1=O,val,7
Cn1c(=O)[nH]c2ncn(C)c2c1=O,train,76
Cn1c(=O)c(-c2ccccc2)c(O)c2ccccc21,train,30
Cn1c(=O)c(-c2nc3cc(N4CCOCC4)ccc3[nH]2)c(Cl)c2cc(Cl)ccc21,test,5
Cn1c(=O)c(C(=O)Nc2cccc(Cl)c2Cl)c(O)c2ccccc21,train,4
Cn1c(=O)c(C(=O)c2ccc(S(C)(=O)=O)c(Cl)c2Cl)c(O)c2ccccc21,train,2
Cn1c(=O)c(F)c(Nc2ccc(I)cc2F)c2c(=O)n(CC(O)CO)cnc21,train,14
Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC(CCO)CCO)nc21,val,13
Cn1c(=O)c(Oc2ccc(F)cc2F)cc2cnc(NC3CCOCC3)nc21,train,5
Cn1c(=O)c(S(=O)C2CCCCC2)c(O)c2ccccc21,train,10
Cn1c(=O)c([N+](=O)[O-])c(Cl)c2ccccc21,train,3
Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(C)c1=O,train,1
Cn1c(=O)c2[nH]c(=O)[nH]c2n(C)c1=O,train,34
Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,train,5
Cn1c(=O)c2[nH]c(I)nc2n(C)c1=O,train,5
Cn1c(=O)c2[nH]cnc2n(C)c1=O,val,151
Cn1c(=O)c2c(S(C)(=O)=O)snc2n(C)c1=O,val,1
Cn1c(=O)c2c([nH]c(=O)n2C)n(C)c1=O,val,36
Cn1c(=O)c2c(c3ccccc31)OC(C)(C)C1CCC(C)(O)C(Cl)C21,train,1
Cn1c(=O)c2c(c3ccccc31)OC(C)(C)C=C2,train,38
Cn1c(=O)c2c(n(C)c1=O)=NC(=O)N=2,train,3
Cn1c(=O)c2c(n(C)c1=O)n(O)c(=O)n2C,train,1
Cn1c(=O)c2c(n(C)c1=O)n1c(-c3c(F)cccc3Cl)nnc1n2CCc1ccccc1,val,6
Cn1c(=O)c2c(nc(Br)n2Cc2ccccc2Cl)n(C)c1=O,val,2
Cn1c(=O)c2c(nc(Cl)n2Cc2cccc(Br)c2)n(C)c1=O,train,4
Cn1c(=O)c2c(nc(Cl)n2Cc2ccccc2F)n(C)c1=O,train,2
Cn1c(=O)c2c(nc(N3CCOCC3)n2CCCN=C2CCCCN2)n(C)c1=O,train,4
Cn1c(=O)c2c(nc(NCC(O)c3ccccc3)n2C)n(C)c1=O,train,6
Cn1c(=O)c2c(nc(NCCOc3ccc(C(C)(C)C)cc3)n2C)n(C)c1=O,train,6
Cn1c(=O)c2c(nc(NCCOc3ccc(Cl)cc3)n2C)n(C)c1=O,train,4
Cn1c(=O)c2c(nc(NCc3cccnc3)n2Cc2cccc(Br)c2)n(C)c1=O,train,15
Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(CC#Cc2cccc(O)c2)c1=O,train,14
Cn1c(=O)c2c(nc(SCC(=O)Nc3ccc(OC(F)(F)F)cc3)n2Cc2ccccc2F)n(C)c1=O,train,8
Cn1c(=O)c2c(nc(SCc3ccccn3)n2Cc2c(F)cccc2Cl)n(C)c1=O,train,4
Cn1c(=O)c2c(nc(Sc3nc4ccccc4[nH]3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O,test,6
Cn1c(=O)c2c(nc3n(CC(O)c4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O,train,6
Cn1c(=O)c2c(nc3n(Cc4ccccc4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O,train,2
Cn1c(=O)c2c(nc3n(Cc4ccccn4)c(C45CC6CC(CC(C6)C4)C5)cn23)n(C)c1=O,train,3
Cn1c(=O)c2c(nc3n2CC(C24CC5CC(CC(C5)C2)C4)=NN3CCO)n(C)c1=O,train,6
Cn1c(=O)c2c(nc3n2CC(C24CC5CC(CC(C5)C2)C4)=NN3Cc2ccccc2)n(C)c1=O,train,3
Cn1c(=O)c2c(nc3scc(CN4CCNCC4)n32)n(C)c1=O,train,4
Cn1c(=O)c2c(ncn2C)n(C)c1=O,train,186
Cn1c(=O)c2c(ncn2CC(=O)NCc2ccc(S(N)(=O)=O)cc2)n(C)c1=O,train,7
Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(-c3ccccc3)nn2)n(C)c1=O,train,10
Cn1c(=O)c2c(ncn2CC(=O)Nc2nc3ccccc3s2)n(C)c1=O,val,6
Cn1c(=O)c2c(ncn2CC(=O)Nc2nnc(CC(C)(C)C)s2)n(C)c1=O,val,11
Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,train,5
Cn1c(=O)c2c(ncn2CC(O)CN=CN2CCOCC2)n(C)c1=O,test,2
Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,train,11
Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,train,5
Cn1c(=O)c2c(ncn2CCCOC2c3ccccc3CCc3ccccc32)n(C)c1=O,test,5
Cn1c(=O)c2c(ncn2CCCl)n(C)c1=O,train,1
Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,val,41
Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O,train,6
Cn1c(=O)c2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2n(C)c1=O,train,4
Cn1c(=O)c2ccccc2n(CC(=O)N2CCc3ccccc3C2)c1=O,train,3
Cn1c(=O)c2ccccc2n(CC(=O)c2ccc3c(c2)OCCO3)c1=O,train,3
Cn1c(=O)c2nc(Sc3ccccc3C(=O)O)n(C)c2n(C)c1=O,train,9
Cn1c(=O)c2nccnc2n(C)c1=O,train,4
Cn1c(=O)c2ncn(C)c2n(C)c1=O,train,10
Cn1c(=O)c2sccc2n2c(SCc3cccc(Br)c3)nnc12,train,4
Cn1c(=O)cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21,train,9
Cn1c(=O)cc(C(=O)O)[nH]c1=O,test,3
Cn1c(=O)cc(C=NO)c2ccccc21,train,4
Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2cc(F)ccc2C#N)c1=O,train,10
Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O,train,4
Cn1c(=O)cc(O)c2ccccc21,val,4
Cn1c(=O)cc(Oc2ccc(F)cc2F)c2cnc(NCC(C)(C)O)nc21,train,15
Cn1c(=O)ccn(C2OC(CO)C(O)C2O)c1=O,train,6
Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cnc5ccccc5c4)ccc3ncc21,val,5
Cn1c(=O)n(C)c2cc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)ccc21,train,9
Cn1c(=O)n(CC2CCCO2)c(=O)c2c3cccnc3sc21,train,5
Cn1c(=O)n(CCC(C)(C)O)c2cc(Nc3nc(Cl)ncc3Cl)ccc21,train,8
Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(Cl)c1)n2Cc1ccc(Cl)cc1,train,3
Cn1c(=O)n(CCCO)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1,train,7
Cn1c(=O)nc(NC(C)(C)C)[nH]c1=O,train,14
Cn1c(=O)oc2cc(-n3cc(C(=O)O)c(=O)n(C4CCc5c4cccc5C(F)(F)F)c3=O)ccc21,train,12
Cn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CNCCCO4)cc3)cc21,train,8
Cn1c(=S)[nH]c2ccccc21,train,6
Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2,train,5
Cn1c(C(=O)N2CCOCC2)c(Br)c(=O)n(C)c1=O,test,2
Cn1c(C(=O)NC(Cc2ccccc2)C(=O)O)cc2ccccc21,train,10
Cn1c(C(=O)NCCNC(=O)CC2NC(=O)c3ccccc3NC2=O)cc2ccccc21,test,42
Cn1c(C(=O)NCCNC(=O)c2c(-n3cnnn3)sc3c2CCC3)cc2ccccc21,train,17
Cn1c(C(=O)NCCOc2ccccc2Cl)cc(=O)n(C)c1=O,train,5
Cn1c(C(=O)NCc2ccco2)c(Br)c(=O)n(C)c1=O,train,6
Cn1c(C(=O)Nc2cccc(Cl)c2Cl)cc(=O)n(C)c1=O,train,4
Cn1c(C(F)(F)F)nn(CCNC(=O)c2ccco2)c1=O,train,5
Cn1c(C(O)C2(c3cccnc3)SCCCS2)cc2ccccc21,train,4
Cn1c(C2CCC(CNC(=O)C3CC3)CC2)nc2ccccc21,train,4
Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,train,7
Cn1c(CCCCCCC(O)=NO)nc2cc(N(CCCl)CCCl)ccc21,train,6
Cn1c(CN2CCN(CC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)nc2ccccc21,train,16
Cn1c(CNC(=O)c2ccco2)nnc1SCC(=O)Nc1c(F)cc(F)cc1Br,train,9
Cn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncc1,train,9
Cn1c(COC(=O)c2sc3ccccc3c2Cl)nc2ccccc21,train,2
Cn1c(COP(=O)(NCCBr)NCCBr)cnc1[N+](=O)[O-],train,1
Cn1c(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)nc2ccccc2c1=O,train,14
Cn1c(COc2ccccc2)nnc1SCc1cc(=O)[nH]c2ccccc12,train,5
Cn1c(CSc2nc3ccccc3s2)n[nH]c1=S,train,5
Cn1c(Cc2ccccc2)nc(=O)c2ccccc21,train,3
Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O,train,6
Cn1c(N)c(NC=O)c(=O)n(C)c1=O,test,13
Cn1c(N)cc(=O)n(C)c1=O,train,4
Cn1c(N)nc2[nH]cnc2c1=O,train,13
Cn1c(N)nc2c(ncn2C)c1=O,train,2
Cn1c(N)nc2c(ncn2C2CC(O)C(CO)O2)c1=O,train,13
Cn1c(N)nc2c(ncn2C2OC(CO)C(O)C(O)C2O)c1=O,test,1
Cn1c(N)nc2c(ncn2C2OC(CO)C(O)C(OP(=O)(O)O)C2OC(=O)c2ccccc2)c1=O,train,2
Cn1c(N)nc2c(ncn2C2OC(CO)C(O)C2O)c1=O,train,26
Cn1c(N)nc2c(ncn2C2OC(COC(=O)c3ccccc3N)C(O)C(OP(=O)(O)O)C2O)c1=O,train,1
Cn1c(N)nc2c3cccnc3ccc21,val,11
Cn1c(N)nc2ncc(-c3ccccc3)cc21,train,13
Cn1c(N)nc2ncn(C3OC(CO)C(O)C(O)C3O)c2c1=O,train,1
Cn1c(N)nc2ncn(C3OC(CO)C(O)C(OP(=O)(O)O)C3OC(=O)c3ccccc3N)c2c1=O,train,2
Cn1c(N)nc2ncn(C3OC(COC(=O)Cc4ccccc4)C(O)C(OP(=O)(O)O)C3O)c2c1=O,train,2
Cn1c(N)nc2ncn(C3OC(COC(=O)c4ccc(O)cc4)C(O)C(OP(=O)(O)O)C3O)c2c1=O,train,2
Cn1c(N)nc2ncn(C3OC(COC(=O)c4ccccc4)C(O)C(OP(=O)(O)O)C3O)c2c1=O,train,2
Cn1c(N)nc2ncn(C3OC(COC(=O)c4ccccc4N)C(O)C(OP(=O)(O)O)C3O)c2c1=O,train,2
Cn1c(N)nc2ncn(C3OC(COC(=O)c4cccnc4)C(O)C(OP(=O)(O)O)C3O)c2c1=O,train,2
Cn1c(N2CC3CN(S(=O)(=O)N4CCCCCC4)CC3C2)nc2ccccc21,train,3
Cn1c(N2CCCCS2(=O)=O)nc(C(=O)NCc2ccc(F)cc2)c(O)c1=O,train,7
Cn1c(N2CCN(Cc3ccccc3)C(=O)C2)nc2cccnc21,val,5
Cn1c(N2CCOC(c3ccc(F)cc3)C2)nc(-c2ccncn2)cc1=O,test,5
Cn1c(NC(=O)CSc2nnc(-c3ccco3)o2)cc(=O)n(C)c1=O,train,6
Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O,test,5
Cn1c(Nc2ccc(C(F)(F)F)cc2)nc2cc(Oc3ccnc(-c4nc(C(F)(F)F)c[nH]4)c3)ccc21,train,9
Cn1c(Nc2nc3c(=O)[nH]c(N)nc3n2C2CC(O)C(CO)O2)nc2c3cccnc3ccc21,train,9
Cn1c(Nc2nc3c(=O)[nH]c(N)nc3n2C2CC(O)C(CO)O2)nc2ncc(-c3ccccc3)cc21,train,1
Cn1c(O)c(Cc2c[nH]c3c(Cl)cccc23)[nH]c1=O,train,6
Cn1c(O)c(Cc2c[nH]c3ccccc23)[nH]c1=S,train,5
Cn1c(OCC2CCC(C(F)(F)F)CC2)nn2c(C3CCOCC3)ncc2c1=O,train,6
Cn1c(Oc2ccc(Cl)c(Cl)c2)cc(=O)n(C)c1=O,train,4
Cn1c(SCC(=O)N2CCCC2C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc21,train,4
Cn1c(SCC(=O)NCc2cccs2)nnc1C1CCCCC1,train,7
Cn1c(SCC(=O)Nc2ccc(Br)cc2)nc2c(=O)[nH]cnc21,train,5
Cn1c(SCC(=O)Nc2ccc(Br)cc2F)nc2c(=O)[nH]cnc21,test,5
Cn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(=O)[nH]cnc21,train,5
Cn1c(SCC(=O)Nc2ccc(F)c(Cl)c2)nc2c(=O)[nH]cnc21,train,5
Cn1c(SCC(=O)Nc2ccc(F)cc2)nc2c(=O)[nH]cnc21,test,5
Cn1c(SCC(=O)Nc2cccc(Br)c2)nc2c(=O)[nH]cnc21,train,5
Cn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nc2c(=O)[nH]cnc21,train,6
Cn1c(SCC(=O)Nc2cccc(F)c2)nc2c(=O)[nH]cnc21,val,5
Cn1c(SCC(=O)Nc2ccccc2C(F)(F)F)nc2c(=O)[nH]cnc21,train,6
Cn1c(SCC(=O)Nc2ccccc2Cl)nc2c(=O)[nH]cnc21,train,5
Cn1c(SCC(=O)Nc2ccccc2F)nc2c(=O)[nH]cnc21,val,5
Cn1c(SCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C,train,4
Cn1c(SCC(=O)O)nnc1-c1ccc(NC(=O)c2ccc(Cl)c(Cl)c2)cc1,train,11
Cn1c(SCc2c(Cl)cccc2Cl)nnc1C(O)c1ccccc1,train,5
Cn1c(SCc2c(F)cccc2Cl)nc2c(=O)[nH]cnc21,test,5
Cn1c(SCc2ccc(Cl)cc2)nc2c(=O)[nH]cnc21,train,5
Cn1c(SCc2ccc(F)cc2Cl)nc2c(=O)[nH]cnc21,train,5
Cn1c(SCc2cccc(C(F)(F)F)c2)nc2c(=O)[nH]cnc21,train,5
Cn1c(SCc2ccccc2Cl)nc2c(=O)[nH]cnc21,val,6
Cn1c(SCc2ccccc2F)nc2c(=O)[nH]cnc21,train,5
Cn1c(SCc2n[nH]c(=S)o2)nnc1-c1ccccc1,test,9
Cn1c(Sc2ccc3ccccc3n2)nc2c1c(=O)[nH]c(=O)n2C,test,5
Cn1c([N+](=O)[O-])cnc1COC(N)=O,train,14
Cn1c2c(Cl)c(Cl)ccc2c2cc[nH]c(=O)c21,train,2
Cn1c2c(c(=O)c3ccccc31)C1C(Cl)C(C)(O)CCC1C(C)(C)O2,train,1
Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(Cc1ccccc1)N2,test,4
Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2,train,6
Cn1c2c(c(=O)n(C)c1=O)C(c1cccc(F)c1)C(C#N)C(=N)O2,train,2
Cn1c2c(c(=O)n(C)c1=O)C1(C(=O)Nc3ccccc31)C(C#N)C(=N)O2,train,2
Cn1c2c(c3cc(O)ccc31)C(=O)C(=Nc1ccc(Cl)cc1)CC2=O,train,10
Cn1c2c(sc1=NC(=O)c1ccco1)CCc1ccccc1-2,test,5
Cn1c2cc(S(C)=O)sc2c2cnn(Cc3cccc(N)c3)c(=O)c21,test,4
Cn1c2cccc(=O)c-2nc2ccccc21,test,7
Cn1c2cccc(C(N)=O)c2nc2ccc3c(-c4ccccc4)c(=O)oc(=O)c3c21,val,3
Cn1c2ccccc2c(=O)c2c(O)cccc21,train,40
Cn1c2ccccc2c(=O)c2ccccc21,test,22
Cn1c2ccccc2c2c3c(c4c5ccccc5n(CCC#N)c4c21)CNC3=O,val,5
Cn1c2cnccc2c2ccc(Cl)c(Cl)c21,train,2
Cn1c2nc(=O)[nH]c(=O)c-2nc2ccccc21,train,3
Cn1c[n+](C2OC(CO)C(O)C2O)c2[nH]c(N)nc(=O)c21,train,1
Cn1cc(-c2[nH]c3cc(NC(=O)C(N)C4CCCCC4)cc4c3c2C=NNC4=O)cn1,train,1
Cn1cc(-c2c(O)[nH]c(O)c2-c2c3n(c4ccccc24)CCC(CN)=C3)c2ccccc21,train,5
Cn1cc(-c2c[nH]c3ncnc(N4CCOCC4)c23)cc1C#N,train,9
Cn1cc(-c2cc(Oc3cc(F)c(NC(=O)C4(C(=O)Nc5ccccc5)CC4)cc3F)ccn2)cn1,train,12
Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)c2ccccc2c1=O,train,5
Cn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1,train,4
Cn1cc(-c2cc3cncc(Br)c3cc2C(F)F)cn1,test,4
Cn1cc(-c2ccc(-c3cncc(Cl)c3N3CCC4(CCNC4=O)CC3)cc2)cn1,train,4
Cn1cc(-c2ccc(CCNC(=O)Cn3c(O)ccc3O)cc2)cn1,train,6
Cn1cc(-c2ccc(CNC(=O)Cn3cnc4ccccc43)cn2)cn1,train,14
Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc3[nH]ncc23)CC1,train,5
Cn1cc(-c2ccc(S(=O)(=O)C3CC(C(=O)NC4(C#N)CC4)N(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)cn1,train,17
Cn1cc(-c2ccc(S(=O)(=O)n3ccc(C=CC(=O)Nc4ccccc4N)c3)cc2)cn1,train,13
Cn1cc(-c2ccc3c(Nc4cccc(NC(=O)Nc5cccc(F)c5)c4)ncnc3c2)cn1,val,17
Cn1cc(-c2ccc3c(c2)CCN3)c2c(N)ncnc21,test,4
Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)c2)c2c(N)ncnc21,train,3
Cn1cc(-c2ccc3c(c2)ncn3-c2cc(NS(=O)(=O)C3CC3)cc(-c3ccc(F)cc3F)c2)cn1,train,8
Cn1cc(-c2ccc3ncc(Cc4ccc5ncccc5c4)n3n2)cn1,train,4
Cn1cc(-c2ccc3nnc(C(F)(F)c4ccc5ncccc5c4)n3n2)cn1,val,5
Cn1cc(-c2ccc3nnc(Sc4ccc5ncccc5c4)n3n2)cn1,train,3
Cn1cc(-c2ccc3nnc(Sc4ccc5nn(C)cc5c4)n3n2)cn1,test,9
Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1,train,5
Cn1cc(-c2cccs2)nc1CCNC(=O)c1ccsc1,train,5
Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1,train,7
Cn1cc(-c2cn3nccc3c(-c3cnn(C4(CC#N)CC(C#N)C4)c3)n2)cn1,train,10
Cn1cc(-c2cnc(N)c3c(-c4ccc5c(c4)CCN5C(=O)Cc4ccccc4)csc23)cn1,train,5
Cn1cc(-c2cnc(OC3CCN(C(=O)c4ccc5c(=O)n(C)n(C)c5c4)CC3)nc2)cn1,train,5
Cn1cc(-c2cnc3ccc4ccc(CS(=O)(=O)NCc5ccccn5)cc4c(=O)c3c2)cn1,test,12
Cn1cc(-c2cnc3cnn(S(=O)(=O)c4cnc5ccc(-c6cnn(C)c6)cn45)c3c2)cn1,train,5
Cn1cc(-c2cnn3c(N)c(Br)c(C4CCCNC4)nc23)cn1,train,18
Cn1cc(-c2nc(NC3CCCCC3N)c(F)c3c2C(=O)NC3)cn1,train,5
Cn1cc(-c2ncccc2CNC(=O)OCC2CCCCO2)cn1,test,6
Cn1cc(Br)c(C(=O)Nc2sc(Cc3ccccc3)cc2C(N)=O)n1,train,5
Cn1cc(C(=O)C2CCc3[nH]cnc3C2)c2ccccc21,train,12
Cn1cc(C(=O)N2CC(n3ccnn3)C2)c(-c2cccs2)cc1=O,train,6
Cn1cc(C(=O)N2CC3CN(c4ccc(C(F)(F)F)cn4)CC3C2)c2ccccc21,test,3
Cn1cc(C(=O)N2CCCC2)cc(NC(=O)c2cccs2)c1=O,train,5
Cn1cc(C(=O)NCCNC(=O)c2cccnc2)c2ccccc21,train,40
Cn1cc(C(=O)Nc2ccc(C3CC3NCC3CC3)cc2)cn1,train,5
Cn1cc(C(=O)Nc2ccc(F)cc2-c2ccc(Cl)c(Cl)c2)c(C(F)F)n1,train,16
Cn1cc(C(=O)Nc2ccc3c(c2)OCCO3)c2ccccc2c1=O,train,13
Cn1cc(C(=O)Nc2ccccc2-c2cc(F)c(F)c(F)c2)c(C(F)F)n1,train,31
Cn1cc(C(=O)O)c(C(F)F)n1,train,15
Cn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21,test,5
Cn1cc(C(=O)O)ccc1=O,train,9
Cn1cc(C(F)(F)F)nc1-c1cc(C(=O)NC2CC2)c(Cl)cc1F,test,13
Cn1cc(C(N)=O)c2ccccc21,train,1
Cn1cc(C(N)=O)ccc1=O,train,11
Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21,test,1
Cn1cc(C2=C(c3cccc(N)c3)C(=O)NC2=O)c2ccccc21,train,5
Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,test,6
Cn1cc(C2=C(c3cn(CCCSC(=N)N)c4ccccc34)C(=O)NC2=O)c2ccccc21,train,6
Cn1cc(C2=NC(C)(C(=O)NC(C(=O)NC(C)(CO)C(=O)O)C3CCCN3)CO2)c2c(O)cc(Cl)cc21,val,1
Cn1cc(C2=NC(C)(C(=O)NC(C(=O)O)C3CCCN3)CO2)c2c(O)cc(Cl)cc21,train,1
Cn1cc(C2C(=O)N=C(c3ccccc3)NN2C(=O)c2ccccc2)c2ccccc21,val,10
Cn1cc(C2CC(=O)Oc3cc(O)c4c(=O)c(-c5ccc(Cl)cc5)coc4c32)cn1,train,14
Cn1cc(C2CN(C(=O)c3ccccc3F)Cc3ccccc32)cn1,train,5
Cn1cc(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O,test,4
Cn1cc(C=C2C(=O)Nc3cccnc32)c2ccccc21,train,6
Cn1cc(C=CC(=O)c2cccc(F)c2)cc1C=CC(O)=NO,train,10
Cn1cc(C=NNC(=O)C(O)c2ccccc2)c2ccccc21,train,9
Cn1cc(CC(=O)N2CC(Cn3cc(Cl)cn3)C2)c2ccccc21,train,5
Cn1cc(CC(=O)O)c2ccccc21,train,1
Cn1cc(CC(N)C(=O)O)c2ccccc21,train,9
Cn1cc(CCn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2)cn1,train,2
Cn1cc(CNCC2CCN(c3ncc(C(O)=NO)cn3)CC2)c2ccccc21,test,5
Cn1cc(I)c(C(=O)Nc2ccon2)n1,train,5
Cn1cc(N2CCC(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)CC2)c(=O)n(C)c1=O,test,11
Cn1cc(NC(=O)NCc2c(F)cccc2F)c2ccccc21,train,5
Cn1cc(NC(=O)c2cc(NC(=O)CN=C(N)N)cn2C)cc1C(=O)NCCC(=N)N,train,2
Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)C3CC3(F)F)n2)cn1,train,5
Cn1cc(O)[nH]c1=O,train,6
Cn1cc(O)nc1N,train,81
Cn1cc(S(=O)(=O)C(C)(F)C2CCN(C(=O)Nc3ccon3)CC2)c(C(F)F)n1,test,14
Cn1cc(S(=O)(=O)N2CCCCC2)cc1C(=O)NC1CCCCC1,train,8
Cn1cc(S(=O)(=O)NCC2(N3CCOCC3)CCC2)cn1,train,11
Cn1cc2c3c1C(=O)C(=N)C(Br)C3=NCC2,train,1
Cn1cc2c3c1C(=O)C(=N)C(Cl)C3=NCC2,train,1
Cn1cc2cc(C(F)(F)c3nnc4ccc(-c5cnn(C6CC6)c5)nn34)c(F)cc2n1,train,5
Cn1cc[nH]c1=S,test,2
Cn1ccc(-c2cncc(CNc3cc(C(=O)Nc4cccc(OC(F)(F)F)c4)ccc3F)c2)n1,train,14
Cn1ccc(=O)c(C#N)c1O,train,6
Cn1ccc(=O)c(C(N)=O)c1,val,10
Cn1ccc(=O)c2cc([N+](=O)[O-])ccc21,train,6
Cn1ccc(=O)n(C)c1=O,train,5
Cn1ccc(C(=O)Nc2nc3c(s2)COc2ccccc2-3)n1,train,5
Cn1ccc2c(C(=O)O)cccc21,train,5
Cn1ccc2c(Nc3ccc(NC(=O)Nc4ccc(Cl)c(Cl)c4)cc3)ncnc21,train,1
Cn1ccc2c(OCC(=O)NCCNc3ncccn3)cccc21,val,5
Cn1ccc2cc(C(=O)NC(Cc3ccccc3)C(=O)O)ccc21,train,9
Cn1ccc2cc(NC(=O)Nc3cccnc3)ccc21,train,5
Cn1ccc2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)cc21,train,9
Cn1cccc1,train,6
Cn1cccc1-c1cc(C(F)(F)F)nc(NC(N)=S)n1,val,4
Cn1cccc1C(CNC(=O)COc1ccc(Cl)cc1)N1CCc2ccccc2C1,train,8
Cn1cccc1C(O)CNS(=O)(=O)c1ccc(OC(F)(F)F)cc1,train,5
Cn1cccc1C=C1C(=O)NC(=O)c2ccccc21,train,6
Cn1cccc1CNC(=O)Cc1[nH]c(=O)n(Cc2ccc3c(c2)OCO3)c1O,train,28
Cn1ccnc(N2CCN(c3cccc(Cl)c3Cl)CC2)c1=O,train,5
Cn1ccnc1,train,3
Cn1ccnc1C(=O)c1ccc(NC(=O)CCn2cnnn2)cc1,train,10
Cn1ccnc1CNCCS(=O)(=O)c1cccc(Nc2ccc(-c3cccc(F)c3)cn2)c1,train,1
Cn1ccnc1SCC(=O)N1N=C(c2ccccc2)CC1c1ccc(Cl)cc1,train,5
Cn1ccnc1SCC(=O)Nc1ccc(Br)cn1,train,5
Cn1ccnc1Sc1nc2ccccc2nc1Sc1nccn1C,train,4
Cn1cnc(-c2cc3nccc(Oc4ccc(NC(=S)NC(=O)Cc5ccccc5)cc4F)c3s2)c1,train,10
Cn1cnc(=N)c2[nH]cnc21,train,9
Cn1cnc(CC(=O)O)c1,train,9
Cn1cnc(CC(N)C(=O)O)c1,train,26
Cn1cnc(CCN)c1,train,6
Cn1cnc(Cn2ccc3ccc(CNCc4[nH]c5ccccc5c4C4NC(=O)c5ccc(O)cc54)cc32)c1,train,8
Cn1cnc(S(=O)(=O)N(CCc2cccs2)Cc2ccco2)c1,train,5
Cn1cnc(S(=O)(=O)N2CCCC(Oc3ccncc3)C2)c1,train,4
Cn1cnc(S(=O)(=O)N2CCCN(C(=O)OCC(F)(F)F)CC2)c1,train,5
Cn1cnc(S(=O)(=O)NCc2nn(C3CCCC3)c3c2CCCC3)c1,train,5
Cn1cnc([N+](=O)[O-])c1C[N+](C)(C)CC=CC(=O)Nc1cc2c(Nc3ccc(Cl)c(Br)c3)ncnc2cn1,train,5
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2[nH]cnc12,train,48
Cn1cnc2[nH]c(=O)[nH]c(=O)c21,train,35
Cn1cnc2[nH]c(N)nc(=O)c21,train,14
Cn1cnc2[nH]cnc2c1=N,test,5
Cn1cnc2[nH]cnc2c1=O,train,1
Cn1cnc2c(=O)[nH]c(=O)[nH]c21,train,25
Cn1cnc2c(=O)[nH]c(N)nc21,train,5
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21,train,18
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)O)cc21,train,10
Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21,train,16
Cn1cnc2c(N3CCCN(C4CCSCC4)CC3)ncnc21,train,5
Cn1cnc2c(NCC(O)c3ccc4c(c3)CCO4)ncnc21,train,5
Cn1cnc2c(NCc3ccccc3)nc(NCCO)nc21,train,1
Cn1cnc2c(ncn2C2OC(CO)C(O)C(O)C2O)c1=N,val,1
Cn1cnc2c(ncn2C2OC(CO)C(O)C(OP(=O)(O)O)C2O)c1=N,train,2
Cn1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=N,train,38
Cn1cnc2c(ncn2C2OC(CO)C(O)C2O)c1=O,test,12
Cn1cnc2c(ncn2C2OC(COC(=O)Cc3ccc(O)cc3)C(O)C(OP(=O)(O)O)C2O)c1=N,train,2
Cn1cnc2c(ncn2C2OC(COC(=O)Cc3ccccc3)C(O)C(OP(=O)(O)O)C2O)c1=N,val,2
Cn1cnc2c(ncn2C2OC(COC(=O)c3ccc(O)cc3)C(O)C(OP(=O)(O)O)C2O)c1=N,train,2
Cn1cnc2c(ncn2C2OC(COC(=O)c3ccccc3)C(O)C(OP(=O)(O)O)C2O)c1=N,train,2
Cn1cnc2c(ncn2C2OC(COC(=O)c3ccccc3N)C(O)C(OP(=O)(O)O)C2O)c1=N,train,2
Cn1cnc2c(ncn2C2OC(COC(=O)c3cccnc3)C(O)C(OP(=O)(O)O)C2O)c1=N,train,2
Cn1cnc2c1c(=O)[nH]c(=O)n2C,val,104
Cn1cnc2c1c(=O)n(CCCC(=O)O)c(=O)n2C,val,7
Cn1cnc2cc(CCC(=O)NC(Cc3ccccc3)C(=O)O)ccc21,train,11
Cn1cnc2ncn(Cc3nc(CCc4ccc(Cl)cc4)no3)c(=O)c21,train,5
Cn1cncc1C(N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C,train,5
Cn1cncc1CC(=O)O,train,8
Cn1cncc1CC(N)C(=O)O,train,52
Cn1cncc1CC(NC(=O)C1CCC(=O)N1)C(=O)N1CCCC1C(N)=O,val,14
Cn1cncc1CC(NC(=O)CCN)C(=O)O,train,48
Cn1cncc1CCN,train,19
Cn1cncc1CN(CCN(CC1CCCCC1)S(=O)(=O)c1ccccn1)c1ccc(C#N)cc1F,train,6
Cn1cncc1CN1CCCC(COc2cc(C#N)ccn2)C1,val,2
Cn1cnnc1NC(=O)CSc1cccc(Cl)c1N1CCCCC1,train,5
Cn1cnnc1SCC(=O)n1c2c(c3ccccc31)CCCC2,train,4
Cn1nc(-c2ccc(C(F)(F)F)cc2)nc2c(=O)n(C)c(=O)nc1-2,train,10
Cn1nc(-c2ccc(F)cc2)cc1C(=O)Nc1ccc2c(c1)C(=O)NCC2,train,10
Cn1nc(-c2cccc(Cl)c2Cl)c(=N)nc1N,train,14
Cn1nc(-c2ccccc2)nc2c(=O)n(C)c(=O)nc1-2,train,5
Cn1nc(-c2ccccc2NC(=O)c2ccc(-n3cccc3)cc2)ccc1=O,train,9
Cn1nc(-c2cccnc2)cc1CNC(=O)Cn1c(=O)oc2ccccc21,train,16
Cn1nc(-c2cccs2)cc1C(=O)N1CCCC(Oc2ccncc2Cl)C1,train,5
Cn1nc(C(=O)N(Cc2ccccc2)Cc2ccc(C(=O)O)cc2)c2c1-c1cc(Cl)ccc1OC2,train,10
Cn1nc(C(=O)N2CCN(CC(O)c3cccs3)CC2)ccc1=O,train,6
Cn1nc(C(=O)NCc2cc(-c3ccc(Cl)cc3)on2)ccc1=O,train,12
Cn1nc(C(C)(C)C)cc1NC(=O)Nc1ccc(Oc2ccncc2)cc1,test,18
Cn1nc(C(F)(F)F)c(C=C2SC(=S)NC2=O)c1SCc1ccc(Cl)cc1,train,1
Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1O,val,4
Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1O,train,4
Cn1nc(C(F)F)c(C(=O)O)c1Oc1cccc(C(F)(F)F)c1,train,5
Cn1nc(C2CCN(c3nccc(C#N)n3)CC2)n(C2CC2)c1=O,train,5
Cn1nc(CC(=O)Nc2cc(S(=O)(=O)Nc3cccc(Cl)c3)ccc2O)c2ccccc2c1=O,train,10
Cn1nc(CC(=O)Nc2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2c1=O,train,18
Cn1nc(CN(C(=O)c2cccc(C#N)c2)C2CCCC2)c2c1CCC2,train,2
Cn1nc(CN(C2CCCC2)S(=O)(=O)c2cccs2)cc1C1CC1,train,2
Cn1nc(CNS(=O)(=O)Cc2cccc(F)c2)cc1-c1ccco1,train,4
Cn1nc(N2CCC(OC(=O)N3CCN(C4CCC4)CC3)CC2)ccc1=O,test,6
Cn1nc2c(c1-c1nnc3sc(-c4ccccc4F)nn13)CCCC2,train,5
Cn1nc2c(c1NC(=O)CCCC(=O)N1CCN(c3cccc(Cl)c3)CC1)CSC2,train,12
Cn1ncc(-c2nn(C)c3ncnc(N4CCC4)c23)c1-c1ccc(C(F)(F)F)cc1,train,5
Cn1ncc(Br)c1C(=O)Oc1cccc(C=NNC(=O)CSc2ccccn2)c1,train,9
Cn1ncc(C(=O)NCCc2c[nH]c3ccc(Cl)cc23)c1-n1cccc1,train,6
Cn1ncc(C(=O)NCCc2c[nH]c3ccccc23)c1-n1cccc1,train,9
Cn1ncc(Cl)c1-c1cc(C(=O)NC(CN)Cc2ccc(F)c(F)c2)oc1Cl,train,16
Cn1ncc(Cl)c1-c1cc(C(=O)NC(CN)Cc2ccc(F)c(F)c2)sc1Cl,train,14
Cn1ncc(Cl)c1-c1cc(C(=O)NC(CN)Cc2cccc(F)c2)sc1Cl,train,20
Cn1ncc(Cl)c1C(=O)NC(=S)NNS(=O)(=O)c1ccccc1,train,6
Cn1ncc(I)c1C(=O)NCc1cc(C(C)(C)C)[nH]n1,train,9
Cn1ncc(I)c1C(=O)NN=Cc1ccc(OCC(=O)N2CCCC2)cc1,train,10
Cn1ncc(I)c1C(=O)Nc1ccn(Cc2ccccc2)n1,train,5
Cn1ncc(N)c(Cl)c1=O,train,41
Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)C(F)CC1,train,5
Cn1ncc([N+](=O)[O-])c1C(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1,test,4
Cn1ncc2c(N3CCN(c4ccccc4)CC3)nc(Nc3cccc(F)c3)nc21,train,6
Cn1ncc2c(N3CCOCC3)nc(NCCc3c[nH]c4ccccc34)nc21,val,1
Cn1ncc2c(NCCO)nc(Nc3ccc(F)c(F)c3)nc21,train,14
Cn1ncc2c(NCc3ccccc3)nc(N3CCN(CCO)CC3)nc21,train,5
Cn1ncc2c(Nc3ccccc3)nc(N3CCN(CCO)CC3)nc21,test,6
Cn1ncc2c(Nc3ccccc3)nc(N3CCN(Cc4ccccc4)CC3)nc21,val,5
Cn1ncc2c(Nc3ccccc3)nc(NCCO)nc21,train,8
Cn1ncc2c1-c1c(Oc3ccc(OCc4ccc5ccccc5n4)cc3)sc(C(N)=O)c1CC2,train,5
Cn1ncc2cc(-c3cnc(N)c(Cl)c3N3CCC4(CCNC4=O)CC3)ccc21,train,4
Cn1nccc1-c1ccc(C(N)=O)c(Oc2ccccc2F)c1,train,5
Cn1nccc1-c1ccc(CNC(=O)c2ccc(Cl)s2)o1,train,12
Cn1nccc1-c1ccccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N,train,9
Cn1nccc1-c1cncc(CNC(=O)OCCN2CCOCC2)c1,train,5
Cn1nccc1C(=O)NC(=S)NNC(=O)Cc1cccs1,train,5
Cn1nccc1C(=O)NCc1ccc(-c2nc(-c3cccs3)no2)s1,train,12
Cn1nccc1C1CCCCC1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl,train,10
Cn1nccc1C1CCCCN1C(=O)CCc1cccc(Cl)c1,train,5
Cn1nccc1Nc1nccc(-c2cc3c(s2)C(C)(C)N(CCN2CCOCC2)C3=O)n1,test,5
Cn1nccc1Nc1nccc(-c2ccn(C(CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1,train,23
Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(F)cc1,train,23
Cn1ncnc1CN1CCC(Cc2nc(-c3ccncc3)no2)C1,train,4
Cn1nnc(-c2ccc(-c3ccc(N4CC(CO)OC4=O)cc3F)cn2)n1,train,8
Cn1nnc(-c2ccc(-c3ccc(N4CC(COP(=O)(O)O)OC4=O)cc3F)cn2)n1,train,11
Cn1nnc(-c2ccc(OCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cc2)n1,train,10
Cn1nnc(C(O)CNCc2ccc(Br)cc2)n1,test,5
Cn1nnc2c(C(N)=O)ncn2c1=O,train,13
Cn1nnc2c(N3CC(C(=O)Nc4cccc(Br)c4)C3)ncnc21,train,15
Cn1nnc2c(SCc3c(F)cccc3Cl)ncnc21,train,3
Cn1nnc2ccccc21,train,13
Cn1nnnc1SCC(=O)Nc1nnc(SCc2ccc(Cl)c(Cl)c2)s1,train,5
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(O)c3ccccc3)C2SC1,train,2
Cn1nnnc1SCCCNCc1ccccc1OCc1ccccc1Cl,val,6
Cn1nnnc1SCCNC(=O)Nc1ccc(Cl)cc1,train,11
Cn1nnnc1Sc1ccc(Sc2nnnn2C)nn1,val,12
Cn1nnnc1Sc1ncccc1C(=O)Oc1ccc(F)cc1,train,5
Cn1sc(Cl)cc1=O,train,13
Cn1sccc1=O,train,3
FC(F)(F)C(Cl)Br,train,1
FC(F)(F)C1(C(F)(F)F)N=C(c2ccccc2)N=C(c2ccccc2)N1,val,8
FC(F)(F)C1(C(F)(F)F)N=C(c2cccnc2)OC(N2CCCCC2)=N1,val,4
FC(F)(F)COCC(F)(F)F,train,1
FC(F)(F)COc1nc(OCC(F)(F)F)nc(N2CCOCC2)n1,train,3
FC(F)(F)Cn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1,train,4
FC(F)(F)Oc1ccc(-c2ccc3nnc(C(F)(F)F)n3c2)cc1,train,5
FC(F)(F)Oc1ccc(-c2ccnc(Nc3ccc4[nH]ncc4c3)n2)cc1,train,5
FC(F)(F)Oc1ccc(Nc2ccc3cccc(Cl)c3n2)cc1,train,13
FC(F)(F)Oc1ccc(Oc2ccnc(N3CCC(NC(=S)Nc4cccnc4)CC3)c2Cl)c(Cl)c1,train,10
FC(F)(F)Oc1ccc2[nH]c(-c3ccc(OCCOCCOc4ccc(-c5nc6cc(OC(F)(F)F)ccc6[nH]5)nc4)cn3)nc2c1,train,8
FC(F)(F)c1c(CN2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,train,4
FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,val,3
FC(F)(F)c1cc(-c2ccc3ccccc3c2)nc2ccnn12,train,4
FC(F)(F)c1cc(NCCc2ccccc2)nc(-c2ccccn2)n1,train,1
FC(F)(F)c1ccc(-c2nccc3ccccc23)cc1,train,1
FC(F)(F)c1ccc(C=Cc2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1,train,6
FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cc1,train,9
FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,train,12
FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncccc34)cn2)cc1,val,5
FC(F)(F)c1ccc(CSC2=NCCN2)cc1,test,6
FC(F)(F)c1ccc(N(c2cccnc2)C2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1,train,1
FC(F)(F)c1ccc(N2CCNCC2)nc1Cl,train,5
FC(F)(F)c1ccc(Nc2nc(-c3c(C(F)(F)F)nc4ccccn34)cs2)cc1,val,10
FC(F)(F)c1ccc(Nc2nccc(-c3cccc(Cl)c3)n2)cc1,train,5
FC(F)(F)c1ccc2c(I)[nH]nc2c1,train,4
FC(F)(F)c1cccc(-c2nc3c(NCc4ccncc4)nccc3[nH]2)c1,train,1
FC(F)(F)c1cccc(C2CNCCO2)c1,train,5
FC(F)(F)c1cccc(N2CCNCC2)c1,val,8
FC(F)(F)c1cccc(Nc2c3c(nc4ncnn24)CCC3)c1,val,8
FC(F)(F)c1cccc(Nc2ncnc3ccccc23)c1,train,4
FC(F)(F)c1ccccc1-c1nc(NCc2cccs2)c2ccccc2n1,train,10
FC(F)(F)c1ccccc1CN1CCN(c2cnsn2)CC1,train,5
FC(F)(F)c1ccnc(NCc2cccnc2)c1,train,5
FC(F)(F)c1ccnc(OC2CCN(C3CCSCC3)CC2)n1,train,5
FC(F)(F)c1cnc(Oc2ccc(N3CCOCC3)cc2)c(Cl)c1,train,6
FC(F)(F)c1cnc(Sc2nnc(-c3ccncc3)o2)c(Cl)c1,train,1
FC(F)(F)c1n[nH]c(SCc2nc3ccccc3nc2CSc2n[nH]c(C(F)(F)F)n2)n1,val,7
FC(F)(F)c1nc2ccccc2n1CCNc1ccc2nnnn2n1,val,12
FC(F)(F)c1nnc2c(Sc3ccccc3)nc3ccc(Cl)cc3n12,train,4
FC(F)(F)c1nnc2ccc(Cl)nn12,train,1
FC(F)(F)c1nnc2n1NC(c1ccc(Br)cc1)S2,test,4
FC(F)(F)c1nnc2sc(Cc3noc4ccccc34)nn12,train,5
FC(F)(c1ccc2ncccc2c1)c1nnc2ccc(-c3ccncc3)nn12,train,8
FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl,train,35
FC(F)Oc1ccc2[nH]c(=S)[nH]c2c1,train,4
FC(F)Oc1ccccc1NC(=S)NCCc1ccccc1,train,13
FC(F)c1nc2ccccc2n1-c1nc(N2CCOCC2)nc(N2CCOCC2)n1,val,4
FC1(F)CN(Cc2ccccc2)Cc2c(Cl)nc(Cl)nc21,train,2
Fc1c(Br)cccc1Nc1ncnc2cc3c(cc12)OCCO3,train,4
Fc1c(Nc2ccc(Br)cc2)ncnc1C1CCOCC1,train,7
Fc1cc(-c2cccc3ncc(-c4cnn(C5CCNCC5)c4)nc23)cc(F)c1CN1CCOCC1,train,5
Fc1cc(F)c2c(c1)C1C=CCC1C(c1cccnc1)N2,train,5
Fc1cc(F)c2c(c1)CC(n1c(CCNCc3ccccc3)c[nH]c1=S)CO2,train,9
Fc1cc(F)c2nc(NC3CN(c4ccccn4)C3)sc2c1,val,10
Fc1cc(F)cc(Nc2ccnc(Nc3cc(F)cc(F)c3)n2)c1,test,11
Fc1ccc(-c2[nH]c(-c3c(F)cccc3F)nc2-c2ccncc2)cc1,train,10
Fc1ccc(-c2[nH]c(-c3ccc4ccccc4c3F)nc2-c2ccncc2)cc1,train,10
Fc1ccc(-c2[nH]c(-c3ccccc3F)nc2-c2ccncc2)cc1,train,8
Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1,test,3
Fc1ccc(-c2ccc3c(c2)[nH]c2ccncc23)cn1,test,8
Fc1ccc(-c2cncc(CN3CCN(c4cccc5c4OCCO5)CC3)c2)cc1,train,6
Fc1ccc(-c2cncc(N3CCNCC3)n2)cc1,test,5
Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1,test,5
Fc1ccc(-c2nccc3ccccc23)cc1,train,1
Fc1ccc(-n2cc(CCCCN3CCC4(CC3)OCc3ccccc34)c3ccccc32)cc1,train,4
Fc1ccc(-n2ncc3c(SCc4ccccn4)ncnc32)cc1,test,5
Fc1ccc(-n2nnnc2CN2CCNCC2)cc1F,test,4
Fc1ccc(C(CCCNCC2CCc3[nH]c4ccc(F)cc4c3C2)c2ccc(F)cc2)cc1,train,8
Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1,train,5
Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1,train,8
Fc1ccc(C2(Cn3cncn3)OC2c2ccccc2Cl)cc1,train,40
Fc1ccc(C2CCCN(CCN3CCCC3)c3cc(F)ccc32)cc1,val,8
Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1,val,56
Fc1ccc(C2NC(=S)NC3=C2CCc2ccccc23)cc1,test,5
Fc1ccc(CN2CCC(Nc3ccc(C(F)(F)F)nn3)CC2)cc1F,train,16
Fc1ccc(CNc2ncccc2-c2nc(-c3cccc(F)c3)no2)cc1,train,5
Fc1ccc(CNc2ncnc3ccc(F)cc23)cc1,train,8
Fc1ccc(COc2cccc(-c3[nH]ncc3-c3ccncc3)c2)cc1,train,10
Fc1ccc(COc2cccc3ccc(N4CCOCC4)nc23)cc1,train,5
Fc1ccc(Cl)c(COc2cccc3onc(Nc4cccnc4)c23)c1,train,5
Fc1ccc(Cl)cc1-c1nc(Nc2ccncc2)c2nccnc2n1,train,7
Fc1ccc(F)c(CN2CCC(COc3cnccn3)CC2)c1,train,5
Fc1ccc(N2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc1,train,5
Fc1ccc(N2CCN(c3nc4c(c(C(F)(F)F)n3)CCCCC4)CC2)cc1,train,5
Fc1ccc(NC(=S)NCCCn2ccnc2)c(F)c1,train,9
Fc1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1F,train,10
Fc1ccc(Nc2nc(NN=Cc3ccco3)nc(N3CCCCC3)n2)cc1,train,11
Fc1ccc(Nc2nc(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)nc(N3CCOCC3)n2)cc1,train,9
Fc1ccc(Nc2nc(Nc3cccc(Cl)c3)nc(N3CCOCC3)n2)cc1Cl,train,9
Fc1ccc(Nc2nc3ccccc3nc2Nc2ccc(F)cc2)cc1,train,9
Fc1ccc(OCCCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1,test,5
Fc1ccc(OCCNc2nccn3nc(C4CC4)cc23)cc1,train,14
Fc1ccc(OCc2nnc3sc(Cc4ccc5c(c4)OCCO5)nn23)cc1,train,4
Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1,train,33
Fc1ccc(Sc2ccccc2CNC2=NCCN2)cc1,train,5
Fc1ccc2c(CCNCc3cccc(OCC(F)(F)C(F)F)c3)c[nH]c2c1,train,9
Fc1ccc2c(c1)Sc1ccc(Cl)cc1CC2N1CCN(CCC2OCCCO2)CC1,train,5
Fc1cccc(-c2nn3c(-c4cc5ccccc5[nH]4)nnc3s2)c1,train,5
Fc1cccc(-c2nnc(C(c3cccc(Cl)c3)N3CCN(c4ccccn4)CC3)o2)c1,train,5
Fc1cccc(-n2cnc3c(NCc4nc5c(F)c(F)ccc5[nH]4)nc(N4CCOCC4)nc32)c1,train,12
Fc1cccc(F)c1CNc1ncnc2c1ncn2C1CC1,train,4
Fc1cccc(F)c1Nc1nc(-c2ccoc2)cs1,train,4
Fc1cccc(Nc2nc(Nc3ccccc3F)nc(N3CCOCC3)n2)c1,train,5
Fc1ccccc1-c1nc(-c2cccnc2)ncc1-c1nnnn1-c1ccccc1,train,5
Fc1ccccc1-c1nc2ccn(Cc3ccc(-c4ccc(C(F)(F)F)cc4C(F)(F)F)nn3)cc-2n1,train,14
Fc1ccccc1C(F)COC1CCC(Nc2ncnc3[nH]ncc23)CC1,test,6
Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc21,train,1
Fc1ccccc1CCNCc1cccc(Oc2ncccn2)c1,train,5
Fc1ccccc1CNCc1ccc(-c2ccnc3[nH]ccc23)cc1,train,1
Fc1ccccc1NC1CCN(CCc2ccccc2)CC1,train,1
Fc1ccccc1Nc1nc2nonc2nc1Nc1ccccc1F,train,10
Fc1cnc(OCC23CCCC2CN(c2ccc(C(F)(F)F)nn2)C3)nc1,train,4
Fc1cncnc1N1CCC(COc2cc(C3CCC3)ncn2)CC1,val,3
Fc1nc2ccccc2s1,train,1
Ic1cc(-c2ccccc2)ncn1,train,5
Ic1ccc(CSc2nc[nH]n2)cc1,train,5
Ic1ccc2scc(CN3CCCCC3)c2c1,train,5
Ic1cccc2c1CCN(C1CCCNC1)C2,train,4
Ic1nn(C2CCCCO2)c2cccnc12,val,4
N#CC(=C1SCC(c2ccc(Cl)cc2Cl)S1)n1ccnc1,train,5
N#CC(=C1SCC(c2ccccc2Cl)S1)n1ccnc1,train,8
N#CC(=Cc1c[nH]c2ccccc12)C(=O)N1CCc2ccccc2C1,train,5
N#CC(=Cc1cc(Cl)cc(Cl)c1)c1cccnc1,train,4
N#CC(=Cc1ccc(-c2cc(Cl)ccc2Cl)o1)C(=O)Nc1cccc2ncccc12,test,1
N#CC(=Cc1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)N1CCc2ccccc2C1,train,3
N#CC(=Cc1ccc(N2CCOCC2)o1)C(=O)NCCc1c[nH]c2ccccc12,train,8
N#CC(=Cc1ccc(O)c(O)c1)C(=O)N1CCc2ccccc21,train,11
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1,train,10
N#CC(=Cc1ccc(O)c(O)c1)C(=O)NCc1ccccc1,train,8
N#CC(=Cc1ccc(O)c(O)c1)C(=O)Nc1ccccc1,train,6
N#CC(=Cc1ccc(O)c(O)c1)C(=O)O,train,4
N#CC(=Cc1ccc(O)cc1)C(=O)O,val,6
N#CC(=Cc1ccc[nH]1)c1ccc(Cl)c(Cl)c1,train,4
N#CC(=Cc1cccn1S(=O)(=O)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc(F)cc1,val,5
N#CC(=Cc1cccnc1)c1c[nH]c2ccccc12,train,3
N#CC(=Cc1cn(-c2ccccc2)c2ccccc12)C(=O)O,train,4
N#CC(=NNc1ccc(F)c(Cl)c1)C(=O)c1ccc(Cl)cc1,train,5
N#CC(=NO)C(=O)Nc1ccc(-c2ccccc2)cc1,train,4
N#CC(C#N)=NNc1ccc(OC(F)(F)F)cc1,val,5
N#CC(C#N)=NNc1cccc(Cl)c1,train,11
N#CC(C#N)N=Nc1cccc(Cl)c1,train,3
N#CC(C(=N)Sc1ccc(N)cc1)c1ccccc1C(F)(F)F,train,6
N#CC(C(=N)Sc1ccccc1N)C(C#N)C(=N)Sc1ccccc1N,train,1
N#CC(C(=O)Nc1ccc(C(F)(F)F)cc1)C(=O)c1cc(Cl)cc(Cl)c1,train,5
N#CC(C(=O)O)=C(c1ccccc1)c1ccccc1,train,7
N#CC(C(=O)c1ccc(Cl)cc1Cl)c1nc(=O)c2ccc(Cl)cc2[nH]1,train,4
N#CC(C(=O)c1ccc(Cl)cc1Cl)c1nc(=O)c2ccccc2[nH]1,train,4
N#CC(CCCN1CCN(N=Cc2cccnc2)CC1)(c1ccccc1)c1ccccc1,val,5
N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1,train,8
N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1,train,3
N#CC(O)c1ccc(O)cc1,train,4
N#CC(OC(=O)c1ccccc1)c1ccccc1,train,5
N#CC(OC1OC(CO)C(O)C(O)C1O)c1ccccc1,train,21
N#CC(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1,train,173
N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,train,11
N#CC(c1ccc(F)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,train,3
N#CC(c1ccccc1)c1ccccc1,train,3
N#CC(c1ccnc(NCCc2cccnc2)n1)c1nc2ccccc2s1,train,19
N#CC(c1ccnc(OCc2ccc(CN3CCOCC3)cc2)n1)c1nc2ccccc2s1,train,10
N#CC1(OC2OC(CO)C(O)C(O)C2O)C=CC(O)C1,train,1
N#CC1(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2)CCCC1,test,4
N#CC1(c2ccc(NC(=O)c3cccnc3NCc3ccncc3)cc2)CCCC1,train,6
N#CC1(c2ccc3c(N)ncnn23)OC(CO)C(O)C1O,train,10
N#CC1C(=N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccccc1,train,2
N#CC1C(=N)Oc2[nH]c(=O)[nH]c(=O)c2C1c1ccccc1F,train,2
N#CC1C(=N)Oc2[nH]nc(-c3ccc(F)cc3)c2C1c1ccc(O)cc1,train,4
N#CC1C(=N)Oc2c(c(=O)[nH]c3ccccc23)C1c1cccc(O)c1,train,7
N#CC1C(=N)Oc2c(c(=O)oc3ccccc23)C12C(=O)N(Cc1ccc(Cl)cc1)c1ccccc12,val,6
N#CC1C(=N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(F)cc1,test,5
N#CC1C(=N)Oc2c(c(=O)oc3ccccc23)C1c1cccc(Br)c1,train,5
N#CC1C(=N)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1Br,train,5
N#CC1C(=N)Oc2c(c(=O)oc3ccccc23)C1c1cccs1,train,7
N#CC1C(=N)Oc2c(oc(CO)cc2=O)C1c1ccc(Br)cc1,train,4
N#CC1C(=N)Oc2c(oc(CO)cc2=O)C1c1ccc2ccccc2c1,test,3
N#CC1C(=N)Oc2c(oc(CO)cc2=O)C1c1cccc(Cl)c1,train,3
N#CC1C(=N)Oc2c(oc(CO)cc2=O)C1c1cccc2ccccc12,train,3
N#CC1C(=N)Oc2c(oc(CO)cc2=O)C1c1ccccc1[N+](=O)[O-],train,6
N#CC1C(=N)Oc2c(oc(CO)cc2=O)C1c1ccnc2ccccc12,train,4
N#CC1C(=N)Oc2cc(O)ccc2C1c1cccc(C(F)(F)F)c1,test,4
N#CC1C(=N)Oc2cc(O)ccc2C1c1cccc([N+](=O)[O-])c1,train,6
N#CC1C(=N)Oc2cc(O)ccc2C1c1ccccc1,train,6
N#CC1C(=N)Oc2oc3cc(Cl)ccc3c(=O)c2C1c1ccccc1,train,6
N#CC1C(=O)N=C(N2CCN(c3ccccc3F)CC2)NC12CCCC2,train,10
N#CC1C(=O)Nc2[nH]c(=S)[nH]c(=O)c2C1c1cccs1,train,5
N#CC1C(=O)Nc2sc(C(=O)c3ccc(Br)cc3)c(N)c2C12CCCCC2,train,9
N#CC1C(O)C(CO)OC1n1ccc(N)nc1=O,train,8
N#CC1C(O)C(O)c2ccccc2N1C(=O)c1ccccc1,train,1
N#CC1C2OC2c2ccccc2N1C(=O)c1ccccc1,train,1
N#CC1CC2CC2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2,test,6
N#CC1CCCN1C(=O)CNC12CC3CC(CC(O)(C3)C1)C2,train,14
N#CCC(=O)N(C(=O)Nc1ccc(I)cc1F)C1CC1,train,10
N#CCC(=O)NNC(=S)Nc1ccc(Cl)c(Cl)c1,val,5
N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,test,12
N#CCC(N)C(=O)O,train,3
N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(C(=O)c3ccnc(C(F)(F)F)c3F)CC2)C1,train,24
N#CCC1CCN(c2nc(Nc3ccc(N4CCC(O)CC4)cc3)c3c(=O)[nH]ncc3n2)CC1,test,6
N#CCCCSC(=N)N,train,4
N#CCCN(CCO)CCO,train,2
N#CCCN(Cc1ccccc1)C(=O)C1CCCCC1C(=O)O,train,9
N#CCCNCCC#N,train,3
N#CCCOCCC#CCN1CCCCC1c1cccnc1,train,3
N#CCCP(=O)(CCC#N)CCC#N,train,1
N#CCN(CCCCN1CCN(c2ccc(F)cc2)CC1)C(=O)OCc1ccccc1,train,2
N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1,train,17
N#CCNC(=O)c1cnccc1C(F)(F)F,train,12
N#CCOc1c(-c2ccccc2)oc2ccccc2c1=O,train,4
N#CCOc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1,train,5
N#CCc1c[nH]c2ccccc12,train,22
N#CCc1ccc(O)cc1,test,1
N#CCc1ccc(O)cc1OC1OC(CO)C(O)C(O)C1O,train,15
N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1,train,5
N#CCn1nc(-c2ccccc2Cl)c2c1-c1ccccc1C2,train,5
N#CN1CCC(C(=O)Nc2ncc(N3CCOCC3)s2)C1,train,10
N#CN=C(N)N,test,17
N#CN=C(N)NCCCCCCN=C(N)NC#N,train,10
N#CN=C(N=c1cc[nH]cc1)NCCCCCCOc1ccc(Cl)cc1,train,12
N#CN=C1SCCN1Cc1ccc(Cl)nc1,train,27
N#CS,train,1
N#CSCSc1nc2ccccc2s1,train,29
N#CSc1cc(SC#N)c(N)nc1N,train,5
N#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1Br,train,1
N#Cc1c(-c2ccc(Cl)cc2)cc(-c2ccc3c(c2)OCO3)[nH]c1=O,train,5
N#Cc1c(-c2ccc(F)cc2)cc(-c2ccccc2)nc1SCC(=O)N1CCCC1C(=O)O,test,9
N#Cc1c(-c2ccc3c(c2)OCO3)c2c([nH]c1=O)-c1ccccc1OC2,train,11
N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NN=Cc2ccco2)c1=O,train,10
N#Cc1c(-c2ccccc2)cc(-c2cc(Br)ccc2O)[nH]c1=O,val,10
N#Cc1c(-c2ccccc2)nc2[nH]nc(-c3ccc(Cl)c(C(F)(F)F)c3)c2c1C1CC1,val,8
N#Cc1c(-c2cccs2)[nH]c(SCc2cccc(-c3nn[nH]n3)c2)nc1=O,train,8
N#Cc1c(-c2cccs2)[nH]c(SCc2cccc(CC(=O)O)c2)nc1=O,train,8
N#Cc1c(-c2cccs2)cc(-c2cccs2)nc1SCC(=O)c1cccs1,train,1
N#Cc1c(-n2c(Br)c(Br)c3cc(Br)ccc32)[nH]c2c(Br)cc(Br)cc12,train,1
N#Cc1c(C(F)(F)F)c([N+](=O)[O-])c(-c2cccc([N+](=O)[O-])c2)[nH]c1=O,val,5
N#Cc1c(C2CCNCC2)cc(-c2c(O)cccc2OCC2CC2)nc1N,train,5
N#Cc1c(Cl)c(C(N)=O)c(Cl)c(Cl)c1S(=O)(=O)O,train,16
N#Cc1c(Cl)c(Cl)c(S(=O)(=O)O)c(C(N)=O)c1Cl,train,13
N#Cc1c(Cl)cccc1Cl,test,5
N#Cc1c(N)[nH]c2cc(C=Cc3cccc(F)c3)ccc12,train,2
N#Cc1c(N)c2ccccc2[nH]c1=O,val,6
N#Cc1c(N)nc(SCC(N)=O)c(C#N)c1-c1ccc(OCC2CC2)cc1,train,13
N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)c(C#N)c1-c1ccc(OCCO)cc1,train,5
N#Cc1c(N)nc2c(C(N)=O)c(Nc3ccccc3)sc2c1-c1ccccc1,train,10
N#Cc1c(N)nc2sc(C(=O)Nc3ccc(Cl)cc3)c(N)c2c1-c1cccs1,train,4
N#Cc1c(N2CC3NCCOC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,train,9
N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12,train,4
N#Cc1c(N2CCN(c3ncccn3)CC2)cc(-c2cc3ccccc3o2)c2c1CCCC2,train,4
N#Cc1c(N=Cc2ccc(O)cc2O)sc2c1C1CCN2CC1,val,7
N#Cc1c(N=Cc2cccn2-c2ccc(S(N)(=O)=O)cc2)sc2c1CCCC2,train,5
N#Cc1c(NC(=O)c2cccc3ccccc23)sc2c1CCCC2,train,9
N#Cc1c(NC(=S)NC(=O)c2ccc(Cn3cc(Br)cn3)cc2)sc2c1CCCC2,val,4
N#Cc1c(NCc2ccccc2)sc(C(=O)c2ccc(Cl)s2)c1N,train,5
N#Cc1c(O)[nH]c2scc(-c3ccc(-c4ccccc4O)cc3)c2c1=O,test,1
N#Cc1c(O)c(Cl)c(Cl)c(C#N)c1Cl,train,4
N#Cc1c(O)c(Cl)c(Cl)c(C(N)=O)c1Cl,train,9
N#Cc1c(Oc2ccc(F)c(NC(=O)Cc3cccc(C(F)(F)F)c3)c2)ccc2nc(NC(=O)C3CC3)sc12,train,11
N#Cc1c(Oc2cccc(OS(=O)(=O)CCCC(F)(F)F)c2)cccc1C(F)(F)F,train,13
N#Cc1c2c(c3c(c1NC(=O)CSc1ncccn1)CCCC3)CCCC2,val,5
N#Cc1c2nc3ccccc3nc2n2ccc(NC(=O)c3cccs3)cc12,train,9
N#Cc1c[nH]c2cc(OCc3ccccc3)c(OCc3ccccc3)cc2c1=O,train,10
N#Cc1c[nH]c2ccc(-c3ccc(-c4c(O)cccc4O)cc3)cc12,train,8
N#Cc1c[nH]cc1-c1cccc(Cl)c1Cl,train,13
N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2,train,23
N#Cc1cc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)ccc1OC1CCOCC1,val,6
N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1,test,9
N#Cc1cc(Br)c(O)c(Br)c1,train,9
N#Cc1cc(CN2CCC(Nc3ncnc4sc(Cl)cc34)CC2)ccc1F,test,17
N#Cc1cc(Cl)c(O)c(Cl)c1,train,3
N#Cc1cc(Cl)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1,train,4
N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)C3O)c1,train,26
N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)C(O)C(F)(F)S3(=O)=O)c1,train,11
N#Cc1cc(I)c(O)c(I)c1,val,8
N#Cc1cc(N2CCC(C(=O)N3N=CCC3c3cc(F)cc(F)c3)CC2)ncn1,train,5
N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1,train,5
N#Cc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1,train,3
N#Cc1cc([N+](=O)[O-])ccc1N,val,3
N#Cc1cc2[nH]c(=O)c(=O)[nH]c2cc1[N+](=O)[O-],train,5
N#Cc1cc2c(N)c(C(=O)NCCc3c[nH]c4ccccc34)sc2nc1N,train,7
N#Cc1cc2c([nH]c1=O)CCC2,train,22
N#Cc1cc2c(nc1N1CC(Oc3ccnc(C(F)(F)F)c3)C1)CCCC2,val,5
N#Cc1cc2c(nc1SCC(=O)N1CCCC1C(=O)O)CCC2,train,5
N#Cc1cc2c(nc1SCC(=O)NCC(=O)O)CCCCC2,train,11
N#Cc1cc2c(nc1SCC(=O)Nc1cc(Cl)ccc1Cl)C1CCN2CC1,train,5
N#Cc1cc2c(nc1SCC(=O)Nc1nc(-c3ccccc3)cs1)CCCC2=O,train,9
N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)c(O)cc2n1Cc1cn[nH]c1,train,18
N#Cc1cc2cc(CN3CCC(Nc4ncnc5sc(CC(F)(F)F)cc45)CC3)ccc2[nH]1,train,12
N#Cc1cc2ccc(O)cc2oc1=O,train,4
N#Cc1cc2ccccc2oc1=O,train,2
N#Cc1ccc(-c2c(-c3nc[nH]n3)sc(N3CCOCC3)c2C#N)c(F)c1,test,5
N#Cc1ccc(-c2ccc(OCC(N)=O)cc2)cc1,train,3
N#Cc1ccc(-c2ccc(S(=O)(=O)Nc3cccc(N)n3)cc2)cc1,train,10
N#Cc1ccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)n2)cc1,val,1
N#Cc1ccc(-c2cnc3[nH]cc(NC(=O)c4cccnc4)c3c2)cc1,train,9
N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1,train,6
N#Cc1ccc(-c2csc(NN=C3CCCC3)n2)cc1,train,5
N#Cc1ccc(-c2nc(-c3ccc4c(c3)ncn4CCN3CCCCC3)no2)cc1,test,5
N#Cc1ccc(C(=O)N2CCCC2C(=O)O)cc1,train,1
N#Cc1ccc(C(=O)NCCN2CCN(c3nc4ccc(F)cc4s3)CC2)cc1,train,18
N#Cc1ccc(C(=O)NN=Cc2ccc(N3CCCC3)cc2)c(F)c1,test,10
N#Cc1ccc(C(=O)O)cc1,train,2
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,test,31
N#Cc1ccc(C2(C3CC3)c3cc(Cl)ccc3NC(=O)N2CC(F)(F)F)cc1,train,12
N#Cc1ccc(C2CCCc3cncn32)cc1,train,9
N#Cc1ccc(C2CCc3cncn32)c(F)c1,train,3
N#Cc1ccc(CC(=NNC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1,train,38
N#Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1,train,3
N#Cc1ccc(CC(NC(=O)CN)C(=O)Nc2ccc3c(c2)Cc2ccccc2-3)cc1,train,1
N#Cc1ccc(CCC(=O)NCC2CCCN2c2ccccn2)cc1,train,15
N#Cc1ccc(CN2CCC(NC(=O)CC3NC(=O)c4ccccc4NC3=O)CC2)cc1,train,10
N#Cc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1,train,10
N#Cc1ccc(COCC2OC(n3c(NCc4ccc(Cl)c(Cl)c4)nc4c(N)ncnc43)C(O)C2O)cc1,val,12
N#Cc1ccc(COc2cccc(C3CCN(Cc4nc5ccc(C(=O)O)cc5n4CC4CCO4)CC3)n2)c(F)c1,val,13
N#Cc1ccc(CSc2nc(-c3ccccc3)cc(=O)[nH]2)cc1,train,11
N#Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(C4(C(F)(F)F)CC4)cc3)n2)nc1,train,18
N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc(Cl)c3)C(=O)C2)cc1,train,20
N#Cc1ccc(Cn2nc(-c3cc(Cl)c(NCC(O)CO)nc3F)c3ccccc3c2=O)cc1,train,5
N#Cc1ccc(N(CC(N)=O)CC(F)(F)F)cc1C(F)(F)F,train,9
N#Cc1ccc(N2CC3CCN(S(=O)(=O)N4CCOCC4)C3C2)nc1,train,5
N#Cc1ccc(N2CCN(Cc3ccc(COc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)cc3)CC2)c(F)c1,test,16
N#Cc1ccc(N=C(N)N)cc1,train,11
N#Cc1ccc(NC(=O)Nc2ccccc2Br)c2[nH]nnc12,val,9
N#Cc1ccc(NC(=O)c2cc3nc(C(F)F)cc(C(F)F)n3n2)cc1,train,10
N#Cc1ccc(NC(=O)c2cccc(C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c2)cc1C(F)(F)F,train,7
N#Cc1ccc(O)cc1,val,3
N#Cc1ccc(OC2c3ccccc3CC2N2CCCC(N)C2)c(Cl)c1,train,9
N#Cc1ccc(OS(=O)(=O)O)cc1,train,1
N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(=O)O)cc5c4)CC3)c2c1,train,13
N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,train,20
N#Cc1ccc2c(c1)CCN(CCC1CCC(NC(=O)c3ccnc4ccccc34)CC1)C2,val,8
N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)C(Cc1ccccc1)CN2Cc1c[nH]cn1,train,14
N#Cc1ccc2c(c1)COC2(CCCN)c1ccc(F)cc1,train,16
N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,train,5
N#Cc1ccc2ncnc(NC3CCC(N4CCOCC4)CC3)c2c1,train,10
N#Cc1ccc2ncnc(NCCc3ccccc3)c2c1,train,13
N#Cc1cccc(-c2c[nH]c3ncnc(N4CCOCC4)c23)c1,train,10
N#Cc1cccc(C#N)c1-c1nc2c3ccc(Cl)cc3c3ccccc3c2[nH]1,train,9
N#Cc1cccc(C(=O)NCC(O)(c2ccccc2)C(F)(F)F)c1,train,13
N#Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1,train,9
N#Cc1cccc(Cn2cc(S(=O)(=O)N3CCCC3)ccc2=O)c1,train,6
N#Cc1cccc(N)c1,train,5
N#Cc1cccc(N2CCC(Oc3ncc(-c4ccncc4)cn3)CC2)n1,val,5
N#Cc1cccc(NC(=O)CSc2nc(=O)c3ccccc3[nH]2)c1,train,5
N#Cc1cccc(NC(=O)Cn2c(=O)cc(C(=O)N3CCc4ccccc4C3)c3ccccc32)c1,train,8
N#Cc1cccc2ccccc12,train,7
N#Cc1ccccc1C=CC(=O)O,val,2
N#Cc1ccccc1CN1N=C(c2ccccc2)c2ccccc2S1(=O)=O,test,5
N#Cc1ccccc1COc1ccc(C=NNC(=O)c2cc3ccccc3o2)cc1,train,5
N#Cc1ccccc1Cl,train,1
N#Cc1ccccc1NC(=O)c1snc(Cl)c1Cl,train,19
N#Cc1ccccc1O,train,10
N#Cc1ccccc1OCC(=O)NN=Cc1ccc(I)o1,test,9
N#Cc1ccccc1OCC(O)CNCCNC(=O)Nc1ccccc1,train,1
N#Cc1ccccc1Oc1cc(=O)[nH]cn1,train,1
N#Cc1cccnc1,train,2
N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1,train,4
N#Cc1cccnc1N1CCN(c2ccc(-c3ccco3)nn2)CC1,train,5
N#Cc1cccnc1NCCc1ccc(Br)cc1,train,6
N#Cc1cccnc1OC1CCN(C(=O)C2(c3ccccc3)CCOCC2)CC1,test,5
N#Cc1ccnc(N2C(=O)CCC2C(=O)N(c2cncc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,train,37
N#Cc1ccnc(Nc2cc(C3CCN(C4COC4)CC3)cc(N3CCC(F)(F)C3)n2)c1,train,4
N#Cc1ccnc(OC2CCCN(C(=O)Nc3ccc(C(F)(F)F)cc3)C2)c1,train,9
N#Cc1cn(C2OC(CO)C(O)C2O)c2[nH]cnc(=O)c12,test,9
N#Cc1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12,train,11
N#Cc1cn(CC(=O)NCCc2c[nH]c3ccccc23)c2ccccc12,test,6
N#Cc1cn(CC(=O)Nc2cccc(Cl)c2Cl)c2ccccc12,val,5
N#Cc1cnc(N2CCC(COc3ccc(F)cn3)C2)c(Cl)c1,train,5
N#Cc1cnc(N2CCCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c(Cl)c1,val,7
N#Cc1cnc(Nc2cc(NCC3CNCCO3)c(C(F)(F)F)cn2)cn1,test,10
N#Cc1cnc2c(Cl)cc(NCc3cn(CCN4CCCCCC4)nn3)cc2c1Nc1ccc(F)c(Cl)c1,train,9
N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(F)c(Cl)c1,train,9
N#Cc1cnn(-c2nc(N3CCc4ccccc4C3)nc(N3CCc4ccccc4C3)n2)c1N,val,4
N#Cc1nc(-c2cccc3ccccc23)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,test,2
N#Cc1nc(-c2cccc3ccccc23)oc1NCCc1ccccc1,train,10
N#Cc1nc(-c2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2,test,3
N#Cc1nc(-c2ccccc2)oc1S(=O)(=O)c1ccc(Cl)cc1,test,1
N#Cc1nc(-c2ccccc2F)oc1NCCc1ccccc1,train,1
N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)c2cccc(Cl)c2)CC1,train,5
N#Cc1nc(C2CC2c2ccccc2)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,train,2
N#Cc1nc(C2CC2c2ccccc2)oc1NCCc1ccccc1,test,5
N#Cc1nc(CNC(=O)c2ccccc2C(=O)NCc2ccccc2)oc1NCc1ccccc1,test,10
N#Cc1nc(Cc2cccc3ccccc23)oc1N1CCN(Cc2ccc3c(c2)OCO3)CC1,train,2
N#Cc1nc(Cc2cccc3ccccc23)oc1NCC(c1ccccc1)N1CCOCC1,train,10
N#Cc1nc(Cc2cccc3ccccc23)oc1NCc1ccc2c(c1)OCO2,train,6
N#Cc1nc(F)c[nH]c1=O,test,1
N#Cc1nc2ccccc2n1C(=O)CN1CCc2ccccc2C1,train,7
N#Cc1nc2ccccc2n1CC(=O)N1CCc2ccccc2C1,val,7
N#Cc1nc2ccccc2n1CC(=O)c1ccc2c(c1)OCCO2,train,8
N#Cc1nccc(Oc2cccc(-c3ccc(CN)cc3)c2)n1,train,5
N#Cc1ncccc1N1C2CCC1CC(n1cc(Cl)cn1)C2,train,5
N#Cc1nccnc1N1CCN(c2nccc(N3CCCC3)n2)CC1,train,5
N#Cc1nccnc1OC1CCN(C(=O)NC2CCCC2)C1,train,4
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)c(O)c2Cl)c(N)c1S(=O)C(F)(F)F,train,1
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1C(F)(F)F,train,6
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)(=O)C(F)(F)F,val,18
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F,train,81
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1SC(F)(F)F,train,22
N#[N+]CC(=O)OCC(N)C(=O)[O-],train,12
N=C(CCSCc1csc(N=C(N)N)n1)NS(N)(=O)=O,train,59
N=C(CCl)NCCCC(NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1,train,8
N=C(CCl)NCCCC(NC(=O)c1ccccc1)C(N)=O,test,7
N=C(N)N1CCC(Cn2c(C(=O)c3ccccn3)ccc2-c2cccc(Oc3cccc(C(F)(F)F)c3)c2)CC1,train,1
N=C(N)N=C(N)N1CCOCC1,train,10
N=C(N)N=C(N)NCCc1ccccc1,val,9
N=C(N)N=C(N)Nc1ccccc1,val,7
N=C(N)N=C(N)SCCS(=O)(=O)O,test,3
N=C(N)N=c1[nH]c(CSCCN=CNS(=O)(=O)c2ccc(Br)cc2)cs1,train,9
N=C(N)NC(=O)Cc1c(Cl)cccc1Cl,train,4
N=C(N)NC(=O)c1nc(Cl)c(N)nc1N,train,124
N=C(N)NC(=O)c1nc(Cl)c(N2CCCCCC2)nc1N,train,13
N=C(N)NC(CC(=O)O)C(=O)O,train,45
N=C(N)NC(N)=O,train,4
N=C(N)NCC(=O)O,train,56
N=C(N)NCCC(=O)O,test,5
N=C(N)NCCCC(=O)O,train,57
N=C(N)NCCCC(N)=O,train,1
N=C(N)NCCCC(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)N1CCCC1C(=O)O,train,1
N=C(N)NCCCC(N)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1ccccc1)C(=O)NC(CO)C(=O)O,train,5
N=C(N)NCCCC(N)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)NC(Cc1ccccc1)C(=O)O,train,13
N=C(N)NCCCC(N)C(=O)NC(CCCCN)C(=O)O,train,9
N=C(N)NCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)O,train,2
N=C(N)NCCCC(N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)O,train,10
N=C(N)NCCCC(N)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)O,train,10
N=C(N)NCCCC(N)C(=O)O,train,124
N=C(N)NCCCC(NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(CO)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C1CCCN1C(=O)C1CCCN1)C(=O)O,test,1
N=C(N)NCCCC(NC(=O)C(N)Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1,train,12
N=C(N)NCCCC(NC(=O)C(N)Cc1ccccc1)C(=O)O,train,1
N=C(N)NCCCC(NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)NC(Cc1ccccc1)C(N)=O,train,24
N=C(N)NCCCC(NC(=O)C1CC(O)CN1C(=O)C(N)Cc1ccc(F)cc1)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(N)=O,val,10
N=C(N)NCCCC(NC(=O)C1CCCC1)C(=O)COc1c(F)c(F)cc(F)c1F,train,8
N=C(N)NCCCC(NC(=O)C1CCCCN1C(=O)C(N)Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,train,14
N=C(N)NCCCC(NC(=O)C1CCCN1)C(=O)O,train,1
N=C(N)NCCCC(NC(=O)C1Cc2ccccc2CN1C(=O)CCC(=O)c1ccccc1)C(=O)NCC1CCCCC1,train,16
N=C(N)NCCCC(NC(=O)CCC(=O)O)C(=O)O,train,1
N=C(N)NCCCC(NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,train,10
N=C(N)NCCCC(NC(=O)COCC(c1ccccc1)c1ccccc1)C(=O)O,val,10
N=C(N)NCCCC(NC(=O)OCc1ccccc1)C(=O)O,test,5
N=C(N)NCCCC(NC(=O)c1cccc(O)c1O)C(=O)NC(CCCN(C=O)OC(=O)c1cccc(O)c1O)C(=O)O,train,1
N=C(N)NCCCC(NC(=O)c1ccccc1)C(=O)O,train,15
N=C(N)NCCCC(NC(=O)c1oc2cc(O)ccc2c(=O)c1-c1ccc(F)cc1)C(=O)O,train,20
N=C(N)NCCCC(NC(=O)c1sccc1NS(=O)(=O)c1cc(-c2ccc(CN)cc2)cc2c1OCC2)C(=O)O,test,3
N=C(N)NCCCC(NC(=O)c1sccc1NS(=O)(=O)c1cccc2nsnc12)C(=O)O,train,10
N=C(N)NCCCC(NC(CCC(=O)O)C(=O)O)C(=O)O,train,2
N=C(N)NCCCC1=NC(=O)N(C=Cc2ccc(O)cc2)C1=O,train,1
N=C(N)NCCCC1NC(=O)C(CCCCN)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O,train,8
N=C(N)NCCCC1NC(=O)C(CCCCN)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(=O)O)NC(=O)CNC1=O,train,16
N=C(N)NCCCCC(=O)Nc1ccc(CC(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1,train,12
N=C(N)NCCCCC(N)C(=O)O,train,42
N=C(N)NCCCCC1NC(=O)CCSSCC(C(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(=O)O)NC(=O)CNC1=O,train,8
N=C(N)NCCCCN,train,27
N=C(N)NCCCCN=C(N)N,train,4
N=C(N)NCCCCNC(=O)C=Cc1ccc(O)cc1,train,4
N=C(N)NCCCc1nc(-c2c[nH]c3ccccc23)cnc1N,train,2
N=C(N)NCCN1CCCCCCC1,train,6
N=C(N)NCc1cccc(I)c1,train,9
N=C(N)NN,train,3
N=C(N)NN=C1CCc2c(C(=N)N)cccc21,train,4
N=C(N)NN=Cc1c(Cl)cccc1Cl,train,7
N=C(N)NN=Cc1cccc(Cl)c1Cl,train,8
N=C(N)NOCCC(N)C(=O)O,test,41
N=C(N)NS(=O)(=O)c1ccc(N)cc1,train,16
N=C(N)Nc1ccc(-c2ccc(-c3ccc(N=C(N)N)c(Cl)c3)o2)cc1Cl,train,3
N=C(N)Nc1ccc(-c2ccc(-c3ccc(N=C(N)N)cc3Cl)o2)c(Cl)c1,val,3
N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1,train,10
N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1,train,15
N=C(N)SCCS(=O)(=O)O,test,2
N=C(N)SCCc1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1,train,6
N=C(N)SCCc1cccc(CCSC(=N)N)c1,train,1
N=C(N)c1cc2ccc(OC(=O)c3cccs3)cc2s1,train,3
N=C(N)c1ccc(-c2cc(-c3ccccc3)on2)cc1,train,1
N=C(N)c1ccc(-c2cc3ccc(C(=N)N)cc3[nH]2)cc1,test,8
N=C(N)c1ccc(-c2ccc(-c3ccc(C(=N)N)cc3)o2)cc1,val,5
N=C(N)c1ccc(N=NNc2ccc(C(=N)N)cc2)cc1,train,3
N=C(N)c1ccc(OCCCCCCOc2ccc(C(=N)N)cc2)cc1,train,9
N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1,train,15
N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)NC(CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)nc2c1,test,14
N=C(N)c1ccc2[nH]c(-c3ccc(-c4nc5cc(C(=N)N)ccc5[nH]4)[se]3)nc2c1,train,4
N=C(N)c1ccccc1,train,10
N=C(N=C(N)N1CCCC1)Nc1ccc(OC(F)(F)F)cc1,train,5
N=C(N=C(N)NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1,val,20
N=C(NC(=O)c1nc(Cl)c(N)nc1N)Nc1ccccc1,train,8
N=C(NCCCC(N)C(=O)O)NC(CC(=O)O)C(=O)O,train,3
N=C(NCCCCNC(=O)C(=O)c1cn(O)c2c(O)cccc12)C(N)=NO,train,1
N=C(NCCCCNC(=O)C(=O)c1cn(O)c2ccccc12)C(N)=NO,train,1
N=C(NCc1ccc(Cl)cc1)SCCCc1c[nH]cn1,train,5
N=C(NCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N,train,5
N=C(NN=Cc1ccc(Cl)cc1)NN=Cc1ccc(Cl)cc1,val,14
N=C(NOCC(O)CN1CCCCC1)c1cccnc1,val,5
N=C(Nc1ccccc1)Nc1ccccc1,train,25
N=C1C(=O)NC(=O)C1c1c[nH]c2ccccc12,test,4
N=C1C(=O)c2ccccc2C(=O)C1Cl,train,8
N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1,train,5
N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl,train,5
N=C1N=C(N)c2cc3ccccc3cc21,train,6
N=C1N=C(N)c2ccccc21,val,6
N=C1NC(=O)C(=Cc2ccc(O)cc2)S1,test,11
N=C1NC(c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21,train,4
N=C1NC2(c3cc(NC(=O)c4ccc(F)cn4)ccc3F)COCC2CS1,test,5
N=C1Oc2c(oc(CO)cc2=O)C(c2cccnc2)C1C(=O)OCc1ccccc1,train,6
N=C1SC(=Cc2cc3c(cc2Br)OCO3)C(=O)N1c1ccc(OC(F)(F)F)cc1,train,6
N=C1SC(=Cc2ccc(-c3ccc4c(c3)C(=O)NC4=O)o2)C(=O)N1c1ccc(Br)cc1,train,5
N=CC1Cc2ccccc2C1=O,train,5
N=S(=O)(O)c1ccccc1,val,13
N=c1c(=O)c(=C2C(=O)C(=O)C(C(=O)O)C(N)C2=O)c(=O)c(=O)c1=C(O)O,train,1
N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1C1CCC(O)CC1,train,7
N=c1c2ncn3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,train,3
N=c1cc(C(=O)Nc2ccc(-c3ccccc3)cc2)c2cc(Cl)ccc2o1,train,5
N=c1cc(N2CCCCC2)nc(N)n1O,train,12
N=c1cc2oc3cc(N)ccc3nc-2c2ccccc12,train,5
N=c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N)cc3oc-2c1,train,8
N=c1ccn2c(n1)OC1C(O)C(CO)OC12,train,14
N=c1ncn(Cc2ccccc2)c2[nH]c(SCCO)nc12,train,9
N=c1oc2ccc(Br)cc2cc1C(=O)Nc1ccc(F)cc1,train,6
N=c1oc2ccccc2cc1C(=O)Nc1ccc(F)cc1,train,7
N=c1oc2ccccc2cc1C(=O)Nc1cccc(Cl)c1,train,7
NC(=NO)NCCC(N)C(=O)O,train,5
NC(=O)C(=C1OC(=O)C(c2ccccc2)C1=O)c1ccccc1,train,1
NC(=O)C(CC1CC1)C(CCC(F)(F)F)C(=O)NC1N=C(c2ccccc2)c2cccc(F)c2NC1=O,train,10
NC(=O)C(CCC(F)(F)F)N(Cc1ccc(-c2ncon2)cc1F)S(=O)(=O)c1ccc(Cl)cc1,train,7
NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1,train,7
NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1,train,13
NC(=O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)COc1cc(O)c2c(=O)c(-c3ccc4c(c3)OCCO4)coc2c1,val,33
NC(=O)C(Cc1ccccc1)NC(=O)c1ccc2c(c1)OCO2,val,6
NC(=O)C(N)Cc1c[nH]c2ccccc12,train,38
NC(=O)C(O)(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)C(F)(F)F,train,14
NC(=O)C(OC1OC(CO)C(O)C(O)C1O)c1ccccc1,train,17
NC(=O)C(OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)c1ccccc1,train,10
NC(=O)C(c1ccccc1)(c1ccc(F)cc1)c1ccc(F)cc1,train,6
NC(=O)C(c1ccccc1)(c1ccccc1)C1CCN(CCc2ccc3c(c2)CCO3)C1,train,11
NC(=O)C(c1ccccc1)C1CCCCN1,val,6
NC(=O)C1(F)CCN(c2ncnc3c2ncn3CC2CCCO2)C1,train,5
NC(=O)C1(N2CCCCC2)CCN(C(=O)c2cc3ccc4ccc[nH]c4c3n2)CC1,test,13
NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,train,11
NC(=O)C1=CC2C3C=CC2(O)C(=O)OC3O1,train,1
NC(=O)C1=CC2C3C=CC2C(OC3=O)O1,test,2
NC(=O)C1=CC=C2OC(CO)OC2C1,train,2
NC(=O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)C=CC1,train,24
NC(=O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(OP(=O)(O)O)C3O)C(O)C2O)C=CC1,train,4
NC(=O)C1C(=O)CC2CC3Cc4cccc(O)c4C(=O)C3C(=O)C2(O)C1=O,train,5
NC(=O)C1CC2(NC(=O)NC2=O)c2cc(F)ccc2O1,test,4
NC(=O)C1CCC(c2ccc(OCc3ccccc3F)cc2)N1,train,5
NC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O,train,4
NC(=O)C1CCCCC1C(=O)Nc1ccc(Cl)c(Cl)c1,train,16
NC(=O)C1CCCN1,train,3
NC(=O)C1CCCN1C(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1,train,52
NC(=O)C1CCCc2c1[nH]c1ccc(Cl)cc21,test,15
NC(=O)C1CCN(C(=O)CCC(=O)N2CCN(C(=O)c3c[nH]c4ccccc34)CC2)CC1,train,10
NC(=O)C1CCN(C(=O)CCCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)CC1,test,4
NC(=O)C1CCN(C(=O)CCc2nnc3c(N4CCCCC4)nc4ccccc4n23)CC1,train,5
NC(=O)C1CCN(C(=O)CN2c3ccc(Br)cc3-c3ccccc3S2(=O)=O)CC1,train,6
NC(=O)C1CCN(C(=O)COc2ccc3ccc(=O)oc3c2)CC1,train,1
NC(=O)C1CCN(C(=O)c2snc(-c3ccccn3)c2N)CC1,val,6
NC(=O)C1CCN(C(c2cccc(Cl)c2)c2sc3nc(-c4ccco4)nn3c2O)CC1,val,9
NC(=O)C1CCN(CC(=O)Nc2ccc(Br)cc2)CC1,train,15
NC(=O)C1CCN(c2cc(O)n(Cc3ccccc3)c2O)CC1,test,5
NC(=O)C1CCN(c2csc3ccc(Cl)cc3c2=O)CC1,train,7
NC(=O)C1CCN(c2nc(N3CCOCC3)c3cnn(-c4ccc(F)cc4)c3n2)CC1,train,5
NC(=O)C1CCN(c2ncnc(N)c2F)CC1N1CCCC(Nc2cc(Cl)cc(C(F)(F)F)c2)C1=O,train,9
NC(=O)C1CCNCC1,train,9
NC(=O)C=CC(=O)O,train,3
NC(=O)C=Cc1ccccc1,train,6
NC(=O)CC(N)C(=O)NC(Cc1ccccc1)C(=O)O,train,3
NC(=O)CC(N)C(=O)O,test,85
NC(=O)CC(NC(=O)OCc1ccccc1)C(=O)O,train,6
NC(=O)CC(NSc1ccccc1[N+](=O)[O-])C(=O)O,test,4
NC(=O)CC(Nc1nc(C(F)(F)F)nc2ccccc12)C(=O)O,train,10
NC(=O)CCC(N)C(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,train,9
NC(=O)CCC(N)C(=O)O,train,140
NC(=O)CCC(NC(=O)C(N)CCC(=O)O)C(=O)O,train,4
NC(=O)CCC(NC(=O)C(N)Cc1ccccc1)C(=O)O,train,2
NC(=O)CCC(NC(=O)CCC(N)C(=O)O)C(=O)O,train,4
NC(=O)CCC(NC(=O)CCCc1ccccc1)C(=O)O,train,3
NC(=O)CCC(NC(=O)Cc1ccccc1)C(=O)O,train,30
NC(=O)CCC(Nc1ccc([N+](=O)[O-])cc1)C(=O)O,val,10
NC(=O)CCC(Nc1ncnc2ccccc12)C(=O)O,train,10
NC(=O)CCCCC1CCSS1,train,68
NC(=O)CN1CC(O)CC1=O,train,3
NC(=O)CN1CC2CC(C1)c1cccc(=O)n1C2,train,9
NC(=O)CN1CCCC1=O,train,20
NC(=O)CNCCS(=O)(=O)O,train,9
NC(=O)COc1c(F)cc(SCCNS(=O)(=O)c2ccccc2)cc1F,train,13
NC(=O)COc1ccc(C(CC(=O)O)c2c(O)ccc3c(=O)c(-c4ccc(O)cc4)coc23)cc1,train,28
NC(=O)COc1ccc2oc(-c3ccccc3)cc(=O)c2c1,train,3
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,train,3
NC(=O)CSc1nnc(CN2c3ccccc3Sc3ccccc32)o1,val,13
NC(=O)Cc1c[nH]c2ccccc12,train,33
NC(=O)Cc1cc2ccccc2n1Cc1ccccc1,test,7
NC(=O)Cc1ccc(O)cc1,train,6
NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N,val,1
NC(=O)Cc1ccccc1,train,11
NC(=O)Cn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2ccc(F)cc21,train,3
NC(=O)Cn1cnc2c(-c3ccc(F)cc3)nsc2c1=O,train,14
NC(=O)N1CCC(CC(=O)N2CCC(C3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1,train,6
NC(=O)N1CCCC1C(=O)O,train,13
NC(=O)N1c2ccccc2C(O)C(O)c2ccccc21,train,27
NC(=O)N1c2ccccc2C2OC2c2ccccc21,train,32
NC(=O)N1c2ccccc2C=Cc2cc(O)ccc21,train,49
NC(=O)N1c2ccccc2C=Cc2ccc(O)cc21,val,31
NC(=O)N1c2ccccc2C=Cc2ccccc21,train,65
NC(=O)N1c2ccccc2CC(=O)c2ccccc21,train,24
NC(=O)N1c2ccccc2CC(O)c2ccccc21,train,23
NC(=O)N1c2ccccc2CCc2ccccc21,val,16
NC(=O)N=C1SCCN1Cc1ccc(Cl)nc1,val,11
NC(=O)NC(=O)Cc1ccccc1,train,2
NC(=O)NC(CC(=O)O)C(=O)O,train,28
NC(=O)NC(CCC(=O)O)C(=O)O,train,33
NC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,val,5
NC(=O)NC(N)=O,train,3
NC(=O)NC(NC(N)=O)C(=O)O,train,38
NC(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O,train,1
NC(=O)NCCC(=O)O,test,44
NC(=O)NCCCC(=O)O,train,18
NC(=O)NCCCC(N)C(=O)O,train,111
NC(=O)NCCCC(NC(=O)C(Cc1c[nH]c2ccccc12)n1c(=O)[nH]c2ccccc2c1=O)C(=O)O,test,29
NC(=O)NCCCC(NC(=O)CCn1ccc2c(Br)cccc21)C(=O)O,test,9
NC(=O)NCCCC(NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,train,10
NC(=O)NCCCC(NC(=O)Cc1ccccc1)C(=O)O,train,11
NC(=O)NCCCC(NC(=O)Cc1csc(-c2cccc(Br)c2)n1)C(=O)O,train,9
NC(=O)NCCCC(NC(=O)Cc1csc(-c2ccccc2)n1)C(=O)O,train,8
NC(=O)NCCCC(NC(=O)Cc1csc(-c2ccccc2F)n1)C(=O)O,train,10
NC(=O)NCCCC(NC(=O)Cn1c(-c2ccccc2)cc2ccccc21)C(=O)O,train,11
NC(=O)NCCCC(NC(=O)Cn1c(=O)[nH]c2ccccc2c1=O)C(=O)O,train,11
NC(=O)NCCCC(NC(=O)Cn1ccc2cc(OCc3ccccc3)ccc21)C(=O)O,train,10
NC(=O)NCCCC(NC(=O)Cn1ccc2ccc(OCc3ccccc3)cc21)C(=O)O,test,10
NC(=O)NCCCC(NC(=O)Cn1ccc2ccccc21)C(=O)O,train,10
NC(=O)NCCCC(NC(=O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C(=O)O,train,10
NC(=O)NCCCC(NC(=O)c1cc(-c2ccc(F)cc2)nc2ccccc12)C(=O)O,train,11
NC(=O)NCCCC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)C(=O)O,train,5
NC(=O)NCCCCC(N)C(=O)O,train,37
NC(=O)NN=C(C=O)c1cccc(Cl)c1Cl,train,1
NC(=O)NN=Cc1ccc([N+](=O)[O-])o1,val,15
NC(=O)Nc1[nH]c(=O)[nH]c1O,train,241
NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)NC1CCCNC1,test,14
NC(=O)Nc1ccc(Cl)c(Cl)c1,train,47
NC(=O)Nc1ccc(Cl)cc1,train,11
NC(=O)Nc1ccccc1,train,7
NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O,test,10
NC(=O)OCC(COC(N)=O)c1ccccc1,train,10
NC(=O)OCC(N)Cc1ccccc1,train,6
NC(=O)OCCCc1ccccc1,train,1
NC(=O)c1[nH]cnc1N,train,3
NC(=O)c1[nH]nc(C2OC(CO)C(O)C2O)c1O,train,10
NC(=O)c1c(Cl)c(C(N)=O)c(S(=O)(=O)O)c(Cl)c1S(=O)(=O)O,train,8
NC(=O)c1c(Cl)c(Cl)c(S(=O)(=O)O)c(C(N)=O)c1Cl,train,17
NC(=O)c1c(Cl)c(Cl)cc(C(=O)O)c1Cl,test,3
NC(=O)c1c(Cl)cccc1Cl,test,29
NC(=O)c1c(NC(=O)C2CC2)sc2c1CCCC2,train,4
NC(=O)c1c(NC(=O)C2CCCN(C(=O)c3cc(F)cc(F)c3)C2)sc2c1CCCC2,train,9
NC(=O)c1c(O)c(Cl)c(Cl)c(C(N)=O)c1Cl,train,18
NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1N,train,4
NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCCCCN1CCCC1,train,5
NC(=O)c1c[nH]c(Cc2ccccc2)cc1=O,train,34
NC(=O)c1c[nH]c2ccccc12,val,23
NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(Cn3c(O)ccc3O)cc2n1,train,5
NC(=O)c1cc(-c2ccc(S(=O)(=O)C3CCC(Nc4ccc(C(F)(F)F)cn4)CC3)cc2)ccn1,train,11
NC(=O)c1cc(-c2ccsc2)ccc1OCCOc1ccccc1,train,1
NC(=O)c1cc(Br)ccc1OCCOc1ccccc1,test,2
NC(=O)c1cc(F)cc2c1C(=O)N(C1CCN(C3CCC(F)(F)CC3)CC1)C2,test,5
NC(=O)c1cc(OC2CN(C3Cc4ccccc4C3)C2)ccn1,test,5
NC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,test,1
NC(=O)c1cc(Oc2ccc(Br)cc2)nc2ccccc12,train,12
NC(=O)c1cc(S(=O)(=O)Nc2ccc3cc(C4CC4)[nH]c3c2)ccc1O,train,5
NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,train,4
NC(=O)c1ccc(-c2cc(-c3ccc([N+](=O)[O-])cc3)nc(-c3ccco3)c2)cc1,train,7
NC(=O)c1ccc(-c2cnn3ccc(NCc4cccnc4)nc23)cc1,train,14
NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCCO4)c(-c3ccccn3)[nH]2)cc1,val,9
NC(=O)c1ccc(-c2nc(-c3ccc4c(c3)OCO4)c(-c3ccccn3)[nH]2)cc1,train,9
NC(=O)c1ccc(CNC(=O)NCC2CN(Cc3ccc(Cl)c(Cl)c3)CCO2)cc1,train,5
NC(=O)c1ccc(Cl)cc1,train,1
NC(=O)c1ccc(I)c([N+](=O)[O-])c1,train,8
NC(=O)c1ccc(N(C(N)=O)c2c(F)cccc2F)nc1-c1ccc(F)cc1F,test,5
NC(=O)c1ccc(N)cc1,train,14
NC(=O)c1ccc(N)nc1,train,7
NC(=O)c1ccc(OCCCN2CC3CCCC3C2)cc1,test,5
NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccc(F)c3)cc2)c(F)c1,val,2
NC(=O)c1ccc(Oc2ccc(CN3CCCC3c3cccnc3)cc2)c(Cl)c1,test,5
NC(=O)c1ccc([N+](=O)[O-])cc1Cl,train,4
NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc2c1,train,8
NC(=O)c1ccc2c(c1)OC(CO)O2,train,1
NC(=O)c1ccc[n+](C2OC(COP(=O)(O)O)C(O)C2O)c1,train,1
NC(=O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)c1,train,10
NC(=O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(OP(=O)(O)O)C3O)C(O)C2O)c1,train,5
NC(=O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)([O-])OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)c1,train,1
NC(=O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)([O-])OCC3OC(n4cnc5c(N)ncnc54)C(OP(=O)(O)O)C3O)C(O)C2O)c1,val,2
NC(=O)c1ccc[n+](C2OC(COP(=O)([O-])O)C(O)C2O)c1,train,24
NC(=O)c1ccc[n+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]cnc54)C(O)C3O)C(O)C2O)c1,train,1
NC(=O)c1ccc[n+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)c1,train,44
NC(=O)c1ccc[n+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(OP(=O)(O)O)C3O)C(O)C2O)c1,val,5
NC(=O)c1ccc[n+]([O-])c1,train,6
NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,train,14
NC(=O)c1cccc(-c2cc(OC(=O)NC3CCCCC3)ccc2O)c1,train,15
NC(=O)c1cccc(C(=O)O)c1,train,3
NC(=O)c1cccc(C(N)=O)c1,train,4
NC(=O)c1cccc(C=O)c1,train,1
NC(=O)c1cccc(N)c1,test,6
NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCN4)cc3F)nc12,train,17
NC(=O)c1cccc2c(NC(CN3CCC3)c3ccc(Cl)c(C(F)(F)F)c3)ncnc12,train,6
NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12,test,25
NC(=O)c1ccccc1,test,18
NC(=O)c1ccccc1C(=O)O,train,4
NC(=O)c1ccccc1Cl,train,2
NC(=O)c1ccccc1N,train,1
NC(=O)c1ccccc1NC(=O)CCCCC(=O)Nc1ccccc1C(N)=O,train,10
NC(=O)c1ccccc1NC(=O)c1ccccc1CCc1ccccc1,train,10
NC(=O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1,train,10
NC(=O)c1ccccc1O,test,78
NC(=O)c1ccccc1[N+](=O)[O-],train,1
NC(=O)c1cccnc1,train,49
NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1,train,5
NC(=O)c1ccncc1,train,1
NC(=O)c1cn(C2OC(CO)C(O)C2O)c2ncnc(N)c12,train,1
NC(=O)c1cn(Cc2c(F)cccc2F)nn1,train,4
NC(=O)c1cnc(-c2ccc(C3(N)CCC3)cc2)c(-c2ccccc2)c1,train,5
NC(=O)c1cnc(NC2CCCCC2N)nc1Nc1cccc(-n2nccn2)c1,train,6
NC(=O)c1cnc(NCCc2ccc(O)c(Cl)c2)nc1NCc1ccccc1,train,10
NC(=O)c1cnc2[nH]ccc2c1NC1C2CC3CC1CC(O)(C3)C2,train,5
NC(=O)c1cnccn1,train,1
NC(=O)c1coc(C=CCCCCCCCCC(=O)O)cc1=O,train,2
NC(=O)c1n[nH]c(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n1,train,16
NC(=O)c1nc(-c2c(F)cccc2Cl)oc1Nc1ccc(C(=O)N2CCOCC2)cc1,train,10
NC(=O)c1nc(-c2ccccc2)oc1Oc1ccccc1,train,5
NC(=O)c1nc(F)c[nH]c1=O,test,29
NC(=O)c1nc(Nc2ccccc2)sc1NC(=O)C1CCCCC1,train,10
NC(=O)c1ncn(C2OC(CNCc3ccccc3)C(O)C2O)c1N,train,4
NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1N,train,37
NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,train,32
NC(=O)c1ncn(C2OC(COP(=O)(O)O)C(O)C2O)c1N,val,39
NC(=O)c1nn(CC(=O)N2C(C(=O)Nc3cccc(Br)n3)CC3CC32)c2ccccc12,train,10
NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(Cl)cc3)c(Cl)c2)c1N,train,36
NC(=O)c1noc(C(CCCC2CCCCC2)CC(O)=NO)n1,train,10
NC(=O)c1nsc2c(=O)n(CC(=O)NC3CCCC3)cnc12,test,15
NC(=O)c1sc(-c2ccsc2)cc1N,train,5
NC(=O)c1sc2nsc(SCc3ccc(Cl)cc3)c2c1N,val,7
NC(=O)n1c(O)c(C(=O)c2cc(Cl)cs2)c2cc(F)c(Cl)cc21,train,3
NC(=S)NCCc1c[nH]c2ccccc12,train,30
NC(=S)NN=C(c1ccc(C(F)(F)F)cc1)c1ccccn1,train,4
NC(=S)NNC(N)=S,train,3
NC(=S)Nc1ccccc1,train,7
NC(=S)Nn1c(CCC(=O)O)ccc1-c1ccc(Br)cc1,train,10
NC(=S)c1c(Cl)cccc1Cl,train,2
NC(=S)c1ccncc1,train,5
NC(=S)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2cccc(Cl)c2)c1=O,train,4
NC(C(=O)NC(CCC(=O)O)C(=O)O)C1OC(n2cc(C=O)[nH]c2=O)C(O)C1O,train,2
NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3c[nH]nn3)CSC12)c1ccc(O)cc1,val,1
NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1,train,19
NC(C(=O)O)C(=O)O,test,11
NC(C(=O)O)C(O)C(=O)O,val,2
NC(C(=O)O)C(O)C(O)C(O)CO,train,31
NC(C(=O)O)C(O)CF,train,1
NC(C(=O)O)C(O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,train,13
NC(C(=O)O)C(O)c1ccccc1,train,5
NC(C(=O)O)C(OCc1ccccc1)C(=O)O,train,3
NC(C(=O)O)C1CCC(O)CC1,train,3
NC(C(=O)O)c1cc(O)cc(O)c1,train,5
NC(C(=O)O)c1ccc(O)cc1,train,26
NC(C(=O)O)c1ccccc1,train,18
NC(C=O)C(O)C(O)C(O)CO,train,18
NC(CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)C(=O)N1Cc2ccccc2C1,test,3
NC(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,val,50
NC(CC(=O)Nc1ccc(Oc2cc(F)c(F)cc2Br)cc1)C(=O)O,train,10
NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)O,train,1
NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O,train,2
NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O,test,26
NC(CC(=O)O)C(=O)O,train,97
NC(CC(=O)O)Cc1c[nH]c2ccccc12,test,2
NC(CC(=O)O)Cc1cc2ccccc2[nH]1,train,2
NC(CC(=O)O)Cc1ccc(O)cc1,val,2
NC(CC(=O)O)Cc1ccccc1,train,4
NC(CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1,test,12
NC(CC(=O)O)c1ccc(O)cc1,test,4
NC(CC(=O)OCc1ccccc1)C(=O)O,val,4
NC(CC(=O)c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl,train,1
NC(CC(=O)c1cccc2oc3cc(=O)c4[nH]c(=C(O)O)cc(O)c4c3nc12)C(=O)O,train,1
NC(CC(=O)c1cccc2oc3cc(=O)c4[nH]c(C(=O)O)cc(=O)c4c-3nc12)C(=O)O,val,1
NC(CC(=O)c1ccccc1NC=O)C(=O)O,val,1
NC(CC(O)c1ccccn1)C(=O)NC(C(=O)O)C1OC(n2ccc(=O)[nH]c2=O)C(O)C1O,train,1
NC(CC1(C(=O)O)C=CC(O)C=C1)C(=O)O,val,1
NC(CC1CCCCC1)C(=O)O,train,4
NC(CC1c2ccccc2Oc2ccccc21)(C(=O)O)C1CC1C(=O)O,test,7
NC(CCC(=O)N1CC(O)CC1C(=O)O)C(=O)O,train,1
NC(CCC(=O)N1CCCCC1C(=O)O)C(=O)O,train,1
NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O,train,1
NC(CCC(=O)NC(CS)C(=O)NC(CCC(=O)NC(CS)C(=O)NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O)C(=O)O,train,1
NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O,train,103
NC(CCC(=O)NC(CS)C(=O)O)C(=O)O,train,11
NC(CCC(=O)NC(CSC(=O)NCCOc1c(Cl)cc(Cl)cc1Cl)C(=O)NCC(=O)O)C(=O)O,train,5
NC(CCC(=O)NC(CSC(Cn1cncn1)(c1ccc(F)cc1)C(O)c1ccccc1Cl)C(=O)NCC(=O)O)C(=O)O,train,5
NC(CCC(=O)NC(CSCc1ccc(Br)cc1)C(=O)NCC(=O)OC1CCCC1)C(=O)OC1CCCC1,train,9
NC(CCC(=O)NC(CSCc1ccccc1)C(=O)NC(C(=O)O)c1ccccc1)C(=O)O,train,11
NC(CCC(=O)NC(CSN=O)C(=O)NCC(=O)O)C(=O)O,train,2
NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,train,37
NC(CCC(=O)NC(CS[As](SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,test,1
NC(CCC(=O)NC(CS[As]1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)NC(=O)C(NC(=O)CCC(N)C(=O)O)CS1)C(=O)NCC(=O)O)C(=O)O,train,1
NC(CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(=O)O,train,10
NC(CCC(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(=O)O,train,6
NC(CCC(=O)NC(Cc1ccccc1)C(=O)O)C(=O)O,train,14
NC(CCC(=O)NCC(=O)O)C(=O)O,train,1
NC(CCC(=O)Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)C(=O)O,train,6
NC(CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,train,10
NC(CCC(=O)Nc1cccc2ccccc12)C(=O)O,train,5
NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,10
NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,val,1
NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O,train,1
NC(CCC(=O)O)C(=O)O,train,110
NC(CCCC(=O)O)C(=O)O,val,66
NC(CCCC(N)C(=O)O)C(=O)O,train,50
NC(CCCC=O)C(=O)O,train,1
NC(CCCCB(O)O)(CCN1CCCCC1)C(=O)O,val,3
NC(CCCCCC(=O)O)CCCCC(=O)O,train,5
NC(CCCCCCC(Cl)Cl)CC(=O)N1CCCC1C(=O)NC(CCc1ccc(O)cc1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,1
NC(CCCCCCCCl)CC(=O)N1CCCC1C(=O)NC(CCc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O,train,1
NC(CCCCCCCCl)CC(=O)N1CCCC1C(=O)NC(CCc1ccccc1)C(=O)N1CCCC1C(=O)NC(Cc1ccc(O)cc1)C(=O)O,val,1
NC(CCCCNC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O,train,2
NC(CCCCNC(=O)CCC(N)C(=O)O)C(=O)O,train,1
NC(CCCCNC(=O)CCCCC1SCC2NC(=O)NC21)C(=O)O,train,12
NC(CCCCNC(=O)CO)C(=O)O,test,2
NC(CCCCNC(=O)OCc1ccc([N+](=O)[O-])cc1)C(=O)N1CCCC1,train,5
NC(CCCCNC(CCC(=O)O)C(=O)O)C(=O)O,train,6
NC(CCCCNC=O)C(=O)O,train,2
NC(CCCCNCC(=O)C(O)C(O)C(O)CO)C(=O)O,train,7
NC(CCCCNCC(=O)NCCCCC(N)C(=O)O)C(=O)O,train,6
NC(CCCCNCC(=O)O)C(=O)O,test,2
NC(CCCCNCC(=O)c1ccco1)C(=O)O,train,1
NC(CCCCNCC(N)C(=O)O)C(=O)O,val,1
NC(CCCCn1c(C=O)ccc1CO)C(=O)O,train,3
NC(CCCNc1nc(O)c[nH]1)C(=O)O,test,6
NC(CCNCc1ccc(Cl)cc1)C(=O)N1CCCCC1,train,5
NC(CCO)C(=O)O,train,51
NC(CCOC(=O)CCC(=O)O)C(=O)O,train,34
NC(CCS)C(=O)O,train,31
NC(CCSCC(N)C(=O)O)C(=O)O,train,67
NC(CCSSCCC(N)C(=O)O)C(=O)O,train,60
NC(CCc1ccc(O)cc1)C(=O)O,train,2
NC(CCc1ccccc1)C(=O)O,val,2
NC(CCl)C(=O)O,train,1
NC(CNC(=O)C(=O)O)C(=O)O,train,14
NC(CNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)O,test,10
NC(CO)(CO)CO,val,8
NC(CO)C(=O)NC(CCC(=O)O)C(=O)O,train,1
NC(CO)C(=O)NC(Cc1c[nH]cn1)C(=O)O,train,10
NC(CO)C(=O)NC(Cc1ccccc1)C(=O)O,train,1
NC(CO)C(=O)NNCc1ccc(O)c(O)c1O,train,14
NC(CO)C(=O)Nc1ccc2ccccc2c1,train,6
NC(CO)C(=O)O,train,72
NC(CO)C(O)c1ccc([N+](=O)[O-])cc1,test,4
NC(CO)CC(=O)O,train,4
NC(CO)CS(=O)(=O)O,train,1
NC(CO)Cc1c[nH]cn1,train,56
NC(CO)Cc1ccccc1,train,1
NC(COCc1ccccc1)C(=O)O,train,7
NC(COP(=O)(O)O)C(=O)O,train,57
NC(CS(=O)(=O)O)C(=O)O,train,42
NC(CS(=O)O)C(=O)O,train,29
NC(CS)C(=O)NCC(=O)O,test,9
NC(CS)C(=O)O,val,35
NC(CSC(CC(=O)O)C(=O)O)C(=O)O,test,1
NC(CSC(Cn1cncn1)(C(=O)c1ccccc1Cl)c1ccc(F)cc1)C(=O)O,train,4
NC(CSC(Cn1cncn1)(c1ccc(F)cc1)C(O)c1ccccc1Cl)C(=O)O,val,4
NC(CSC(c1ccc(F)cc1)(C(O)c1ccccc1Cl)C(O)n1cncn1)C(=O)O,train,1
NC(CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O,train,4
NC(CSCC(=O)O)C(=O)O,train,41
NC(CSCCC(=O)O)C(=O)O,val,1
NC(CSCCCO)C(=O)O,test,8
NC(CSCSCC(N)C(=O)O)C(=O)O,train,13
NC(CSCc1ccccc1)C(=O)O,train,4
NC(CSS(=O)(=O)O)C(=O)O,train,12
NC(CSSCC(N)C(=O)NCC(=O)O)C(=O)O,train,1
NC(CSSCC(N)C(=O)O)C(=O)O,train,201
NC(CSc1ccccc1)C(=O)O,test,3
NC(C[SH](=O)=O)C(=O)O,train,9
NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O,train,10
NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,train,82
NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O,train,1
NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCC(=O)O)C(=O)O,test,4
NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccccc1)C(=O)O,train,4
NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O,train,5
NC(Cc1c[nH]c2ccccc12)C(=O)NN=Cc1ccc2nccnc2c1,test,9
NC(Cc1c[nH]c2ccccc12)C(=O)O,train,211
NC(Cc1c[nH]cn1)C(=O)NC(CC(=O)O)C(=O)O,train,1
NC(Cc1c[nH]cn1)C(=O)NC(CO)C(=O)O,train,4
NC(Cc1c[nH]cn1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
NC(Cc1c[nH]cn1)C(=O)O,train,94
NC(Cc1cc(Br)c(O)c(Br)c1)C(=O)O,train,2
NC(Cc1cc(CP(=O)(O)O)cc(-c2ccccc2Cl)c1)C(=O)O,train,15
NC(Cc1cc(I)c(O)c(I)c1)C(=O)O,test,16
NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,train,41
NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,train,64
NC(Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1)C(=O)O,val,58
NC(Cc1ccc(Br)cc1)C(=O)O,train,11
NC(Cc1ccc(Cl)cc1)C(=O)O,train,21
NC(Cc1ccc(F)cc1)C(=O)O,train,6
NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,train,1
NC(Cc1ccc(O)c(-c2cc(CC(N)C(=O)O)ccc2O)c1)C(=O)O,train,10
NC(Cc1ccc(O)c(Cl)c1)C(=O)O,train,33
NC(Cc1ccc(O)c(I)c1)C(=O)O,val,10
NC(Cc1ccc(O)c(O)c1)C(=O)O,train,93
NC(Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)O,train,64
NC(Cc1ccc(O)cc1)C(=O)N1CCCC1C(=O)O,test,4
NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)O)C1OC(n2cc(C=O)[nH]c2=O)C(O)C1O,train,1
NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)O)C1OC(n2ccc(=O)[nH]c2=O)C(O)C1O,train,2
NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,test,4
NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,5
NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)O,train,1
NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O,val,1
NC(Cc1ccc(O)cc1)C(=O)O,train,143
NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)O,train,2
NC(Cc1ccc(Oc2cc(CC(N)C(=O)O)ccc2O)cc1)C(=O)O,train,3
NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,train,19
NC(Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O,train,9
NC(Cc1ccc(Oc2ccc(O)cc2)cc1)C(=O)O,test,29
NC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O,train,15
NC(Cc1ccc2ccccc2c1)C(=O)O,train,5
NC(Cc1ccc2nsnc2c1)C(=O)O,train,4
NC(Cc1cccc(F)c1)C(=O)O,train,4
NC(Cc1cccc(O)c1)C(=O)O,train,10
NC(Cc1ccccc1)C(=O)N1CC(=Cc2ccc(Cl)c(Cl)c2)C(=O)C(=Cc2ccc(Cl)c(Cl)c2)C1,val,8
NC(Cc1ccccc1)C(=O)N1CCCC1C(=O)O,train,1
NC(Cc1ccccc1)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)O,val,1
NC(Cc1ccccc1)C(=O)NC(CCC(=O)O)C(=O)O,train,1
NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,2
NC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,2
NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)O,train,11
NC(Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1,val,7
NC(Cc1ccccc1)C(=O)O,test,95
NC(Cc1ccccc1)c1nccs1,train,4
NC(Cc1ccccc1F)C(=O)O,train,4
NC(Cc1ccccn1)c1ccccc1,train,4
NC(Cc1cccs1)C(=O)O,train,4
NC(Cc1cn(C2OC(CO)C(O)C(O)C2O)c2ccccc12)C(=O)O,train,2
NC(Cc1cocc1C(=O)O)C(=O)O,train,1
NC(Cn1cc(F)c(=O)[nH]c1=O)C(=O)O,train,5
NC(Cn1ccc(=O)[nH]c1=O)C(=O)O,train,4
NC(Cn1ccc(=O)c(O)c1)C(=O)O,train,16
NC(Cn1cccn1)C(=O)O,test,5
NC(Cn1oc(=O)[nH]c1=O)C(=O)O,train,3
NC(N)=O,train,3
NC(N)=S,test,12
NC(O)=NO,train,1
NC(c1cccc2ccccc12)C(N)c1cccc2ccccc12,train,4
NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,train,14
NC1(C(=O)O)CC1,train,26
NC1(C(=O)O)CC2CCC1C2,train,5
NC1(C(=O)O)CCC(C(=O)O)C1,train,8
NC1(C(=O)O)CCC2C(C(=O)O)C21,train,3
NC1(C(=O)O)CCCC1,train,7
NC1(C(=O)O)CS(=O)(=O)C2C(C(=O)O)C21,train,5
NC1(CC(=O)O)CCOCC1,train,12
NC1(Cc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,train,8
NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CCC1,train,5
NC1(c2ccccc2Cl)CCCCC1=O,train,1
NC12CC3CC(CC(C3)C1)C2,train,43
NC1=NC(O)C2C3OC4(O)OC(C(O)C2(N1)C4O)C3(O)CO,test,2
NC1=NC(c2c[nH]nc2-c2ccccc2)n2c(nc3ccccc32)N1,train,9
NC1=NC23CCCN2C(=O)c2cc(Br)c(Br)n2C3N1,train,2
NC1=NC2C(CSC2CCCCC(=O)O)N1,train,4
NC1=NCC2c3ccccc3Cc3ccccc3N12,test,7
NC1=NCCN1CC(=O)O,train,2
NC1=NCCN1Cc1ccc(Cl)nc1,val,9
NC1C(C(=O)O)=CC=CC1O,train,1
NC1C(O)OC(CO)C(O)C1O,val,103
NC1C(O)OC(COP(=O)(O)O)C(O)C1O,train,38
NC1C(O)OC(COS(=O)(=O)O)C(O)C1O,train,32
NC1C(OC2C(CO)OC(OC3C(CO)OC(O)C(N)C3O)C(N)C2O)OC(CO)C(O)C1O,train,10
NC1C(OP(=O)(O)O)OC(CO)C(O)C1O,train,1
NC1CC(N)C(OC2OC(CO)C(O)C(N)C2O)C(O)C1O,val,1
NC1CC1c1cc(F)cc(F)c1OCc1ccccc1,train,1
NC1CC1c1ccc(-c2cccc(O)c2)cc1,train,5
NC1CC1c1ccc(F)c(F)c1,train,4
NC1CC1c1ccccc1,train,3
NC1CCC(NC2CC2c2ccccc2)CC1,val,4
NC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1,train,4
NC1CCC(Nc2nc(Nc3ccc(C(=O)N4CCCCC4)cc3)c3ncn(-c4cccc(F)c4)c3n2)CC1,train,4
NC1CCC(Nc2nc(Nc3ccc(CN4CCOCC4)cc3)c3ncn(C4CCCC4)c3n2)CC1,val,3
NC1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21,train,14
NC1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O,train,4
NC1CCCCC1,train,16
NC1CCCCC1N,train,3
NC1CCCCC1NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,17
NC1CCCCNc2nc(ncc2C(=O)NCc2ccc(F)cc2)NCCCCCCNC1=O,val,12
NC1CCCN(c2c(Br)cnc3[nH]cc(NC(=O)C4CC4)c23)C1,train,10
NC1CCCN(c2c(C=C3SC(=O)NC3=O)cccc2-c2ccccc2)C1,train,10
NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,train,5
NC1CCN(c2cccc(Cl)n2)CC1,train,6
NC1CCN(c2cccnc2)C1,train,5
NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1,train,12
NC1CCSC1=O,train,21
NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4F)c3c2Cl)CC12CC2,train,10
NC1CONC1=O,train,26
NC1Nc2ccccc2C1(N)CC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC1=O,train,16
NC1c2cccnc2C(OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CCC1c1cccc(F)c1F,train,5
NCC(=CF)CCc1ccc(F)cc1,train,8
NCC(=O)CCC(=O)O,train,45
NCC(=O)CCC(=O)OCc1ccccc1,train,2
NCC(=O)N1CC(NC(=O)c2ccccc2)CC1C(=O)O,train,10
NCC(=O)N1CCCC1C(=O)Nc1ccc([N+](=O)[O-])cc1,test,9
NCC(=O)N1CCCC1C(=O)O,train,16
NCC(=O)N1CCn2c(nc(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1,train,1
NCC(=O)NC(CCC(N)=O)C(=O)O,train,20
NCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)O,val,1
NCC(=O)NC(Cc1ccc(O)cc1)C(=O)O,train,12
NCC(=O)NC(Cc1ccccc1)C(=O)O,train,3
NCC(=O)NCC(=O)N1CCCC1C(=O)O,train,9
NCC(=O)NCC(=O)NCC(=O)O,train,3
NCC(=O)NCC(=O)O,train,23
NCC(=O)NS(=O)(=O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1O,train,7
NCC(=O)Nc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc3c(ccc4ccccc43)c2)cc1,train,1
NCC(=O)O,train,24
NCC(=O)c1ccccc1,val,6
NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1,train,10
NCC(CC(=O)O)c1ccc(Cl)cc1,train,48
NCC(Cl)C(O)c1c[nH]c(N)n1,train,3
NCC(N)C(=O)O,train,33
NCC(O)CC(=O)O,train,15
NCC(O)CCC(N)C(=O)O,train,60
NCC(O)CNc1ccc(N2CCOCC2=O)cc1,val,5
NCC(O)COc1ccc(CC(N)=O)cc1,train,23
NCC(O)COc1ccccc1,train,16
NCC(O)c1ccc(O)c(O)c1,val,33
NCC(O)c1ccc(O)cc1,train,27
NCC(O)c1ccc(OC2OC(CO)C(O)C(OP(=O)(O)O)C2OC(=O)c2ccccc2N)cc1,train,1
NCC(O)c1ccc(OC2OC(COC(=O)c3ccc(O)cc3)C(O)C(OP(=O)(O)O)C2OC(=O)c2ccccc2N)cc1,train,2
NCC(O)c1ccc(OC2OC(COC(=O)c3ccc[nH]3)C(O)C(OP(=O)(O)O)C2OC(=O)c2ccc[nH]2)cc1,test,1
NCC(O)c1ccc(OC2OC(COC(=O)c3ccc[nH]3)C(O)C(OP(=O)(O)O)C2OC(=O)c2ccccc2)cc1,train,3
NCC(O)c1ccc(OC2OC(COC(=O)c3ccc[nH]3)C(O)C(OP(=O)(O)O)C2OC(=O)c2ccccc2N)cc1,val,1
NCC(O)c1ccc(OC2OC(COC(=O)c3ccccc3)C(O)C(OP(=O)(O)O)C2OC(=O)c2cccnc2)cc1,train,1
NCC(O)c1ccc(OC2OC(COC(=O)c3ccccc3N)C(O)C(OP(=O)(O)O)C2O)cc1,train,2
NCC(O)c1ccc(OC2OC(COC(=O)c3ccccc3N)C(O)C(OP(=O)(O)O)C2OC(=O)c2cccnc2)cc1,train,2
NCC(O)c1ccc(OC2OC(COC(=O)c3cccnc3)C(O)C(OP(=O)(O)O)C2OC(=O)c2ccccc2N)cc1,train,2
NCC(O)c1ccccc1,val,36
NCC(c1ccc(O)cc1)C1(O)CCCCC1,train,5
NCC(c1cccs1)S(=O)(=O)c1ccccc1,train,1
NCC1(CC(=O)O)CCCCC1,val,43
NCC1CC(=O)N(Cc2ccccc2)C1,train,5
NCC1CCC(C(=O)O)CC1,train,14
NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1,train,5
NCC1CCC(CNc2nc(NCc3ccccc3OC(F)(F)F)ncc2[N+](=O)[O-])CC1,val,6
NCC1CCCC(CN)C1,train,3
NCC1CCCN2CCCCC12,train,31
NCC1CCN(c2nccc(-c3ccc4ccccc4c3)n2)CC1,train,5
NCC1OB(O)c2c(OCCCO)cccc21,train,4
NCC1OB(O)c2c(OCCO)ccc(Cl)c21,train,4
NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O,train,2
NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O,train,2
NCC1OC(OC2C(N)CC(N)C(O)C2O)C(N)CC1O,val,1
NCC1OC(OC2C(N)CC(N)C(O)C2OC2OC(CO)C(O)C2O)C(N)C(O)C1O,train,2
NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O,test,15
NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O,train,8
NCC1OC(OC2C(N)CC(N)C(OCC=O)C2O)C(N)CC1O,train,1
NCC1OC(OC2C(NC(N)=O)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O,train,1
NCC1OC(OC2C(NC=O)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O,train,1
NCCC(=O)NC(Cc1c[nH]cn1)C(=O)O,train,103
NCCC(=O)O,train,32
NCCC(O)(P(=O)(O)O)P(=O)(O)O,train,9
NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O,test,8
NCCC(O)c1cccc(OCC2CCCCC2)c1,train,5
NCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1,train,22
NCCC=CCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCCC(=O)O,train,1
NCCCC(=O)NC(Cc1c[nH]cn1)C(=O)O,train,1
NCCCC(=O)O,train,43
NCCCC(N)(C(=O)O)C(F)F,train,17
NCCCC(N)C(=O)O,train,84
NCCCCC(=O)O,val,38
NCCCCC(N)C(=O)N1CCCC1C(=O)O,train,1
NCCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)O,train,10
NCCCCC(N)C(=O)NC(Cc1ccccc1)C(=O)O,train,1
NCCCCC(N)C(=O)O,train,80
NCCCCC(N)CC(=O)O,train,2
NCCCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)C1COC(c2ccccc2O)=N1)C(=O)NC(CO)C(=O)NC1CCCN(O)C1=O,train,1
NCCCCC(NC(=O)C(Cc1c[nH]cn1)NC(=O)CN)C(=O)O,test,5
NCCCCC(NC(=O)C(Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,train,9
NCCCCC(NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1)C(=O)O,test,1
NCCCCC(NC(=O)C1CCCN1C(=O)C1CCC(=O)N1)C(=O)O,train,2
NCCCCC(NC(=O)C1CCCN1C(=O)C1CCCN1)C(=O)O,train,2
NCCCCC(NC(=O)CNC(=O)C1CCCN1C(=O)C(Cc1ccc(O)cc1)=NC(=O)CCc1ccccc1)C(=O)NC(Cc1ccccc1)C(N)=O,val,16
NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O,test,34
NCCCCC(NC=O)C(=O)O,train,1
NCCCCC(NCCC(=O)O)C(=O)O,test,1
NCCCCCC(=O)O,train,7
NCCCCCCCC(=O)O,train,19
NCCCCCCCCCCC(=O)O,train,5
NCCCCCCCCCCCC(=O)O,train,2
NCCCCCCCCCCCCCCCC(=O)C1CCCCC1,train,1
NCCCCCCCCN,train,1
NCCCCCCN,train,3
NCCCCCCNS(=O)(=O)c1cccc2c(Cl)cccc12,train,5
NCCCCCN,train,18
NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)O,train,3
NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)Cc1ccccc1,train,1
NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCNO,train,1
NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCCC(=O)O,val,1
NCCCCCc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,5
NCCCCN,train,15
NCCCCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21,train,5
NCCCCNC(=O)C=Cc1ccc(O)c(O)c1,train,90
NCCCCNC(=O)C=Cc1ccc(O)cc1,train,1
NCCCCNC(=O)C=Cc1ccccc1,test,1
NCCCCNC(=O)c1ccccc1,train,2
NCCCCNCCCN,train,41
NCCCCNCCCNC(=O)CC(=O)O,train,1
NCCCCNCCCNC(=O)CCC(=O)O,train,1
NCCCCNCCCNC(=O)CCCC(=O)O,train,1
NCCCN,train,13
NCCCN(CCCCNCCCNC(=O)CCc1ccc(O)c(O)c1)C(=O)CCc1ccc(O)c(O)c1,val,21
NCCCN(CCO)CCO,test,3
NCCCNCCCCNC(=O)CC(=O)O,train,1
NCCCNCCCCNC(=O)CCC(=O)O,train,1
NCCCNCCCCNC(=O)CCCC(=O)O,train,1
NCCCNCCCCNCCC(=O)NCCCCCNC(=O)C(CC(N)=O)NC(=O)Cc1ccc(O)cc1O,train,2
NCCCNCCCCNCCCN,train,63
NCCCNCCCCNCCCNC(=O)Cc1cccc2ccccc12,train,10
NCCCNCCCN,train,12
NCCCNCCS,train,4
NCCCNCCSP(=O)(O)O,train,5
NCCCOc1cc2ccccc2cc1C(=O)NCCOc1cc2ccccc2cc1C(=O)Nc1ccc(Cl)cc1O,train,10
NCCCS(=O)(=O)O,train,4
NCCN(C(=O)c1ccc(Cl)cc1Cl)c1ccc(OCc2ccc(Cl)cc2)cc1,train,3
NCCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1,train,1
NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O,test,5
NCCN1CCNCC1,val,13
NCCN1CCOCC1,train,3
NCCNC(=O)C(CN)(CCCc1ccccc1)CCCc1ccccc1,train,6
NCCNC(=O)Cc1ccc(NC(=O)Cc2ccc(Nc3ncnc4c3ncn4C3OC(CO)C(O)C3O)cc2)cc1,train,7
NCCNC(=O)c1ccc(Cl)cn1,train,5
NCCNC(=O)c1ncsc1-c1cccc(F)c1,train,5
NCCNCCNCCN,train,1
NCCNCCNCCNCCN,train,3
NCCNCCO,train,1
NCCNCc1cc(Cl)ccc1N1CCN(C(=O)C=Cc2ccc(Cl)cc2Cl)CC1,test,1
NCCNS(=O)(=O)c1ccc(Cl)c2ccncc12,train,10
NCCNS(=O)(=O)c1cccc2c(Cl)cccc12,train,5
NCCNc1ccc(NCCN)c2c1C(=O)c1ccncc1C2=O,train,11
NCCNc1ncc(C(N)=O)c(Nc2cccc(C(F)(F)F)c2)n1,train,10
NCCNc1nonc1C(=NO)Nc1ccc(F)c(Br)c1,train,5
NCCO,train,4
NCCOC1C(N)CC(N)C(OC2OC(CO)C(O)C(N)C2O)C1O,train,1
NCCOCCO,val,2
NCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21,train,15
NCCOCCOCCNC(=O)Cc1ccc(Nc2nc(NCc3ccc(F)cc3)nc(NCC3CCCCC3)n2)cc1,train,15
NCCOCCOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21,train,12
NCCOP(=O)(O)O,train,24
NCCOP(=O)(O)OCC(O)CO,train,1
NCCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O,train,4
NCCOc1c(Cl)cc(Cl)cc1Cl,train,4
NCCOc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl,test,5
NCCOc1ccc(Nc2ncc3ccc(=O)n(C4CC5CCC4C5)c3n2)cc1,test,5
NCCP(=O)(O)O,train,35
NCCS,train,2
NCCS(=O)(=O)O,val,70
NCCS(=O)O,train,33
NCCSCC(N)C(=O)O,train,1
NCCSSc1ccccn1,train,5
NCC[Se][Se]CCN,train,11
NCCc1c[nH]c(=S)n1C1COc2c(F)cc(F)cc2C1,test,5
NCCc1c[nH]c2c(OCc3ccccc3)cccc12,test,8
NCCc1c[nH]c2ccc(Br)cc12,val,5
NCCc1c[nH]c2ccc(C(N)=O)cc12,val,1
NCCc1c[nH]c2ccc(O)cc12,train,64
NCCc1c[nH]c2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc12,test,1
NCCc1c[nH]c2ccc(OS(=O)(=O)O)cc12,train,1
NCCc1c[nH]c2ccccc12,test,68
NCCc1c[nH]cn1,train,32
NCCc1cc(O)c(O)cc1O,train,8
NCCc1ccc(Cl)cc1,train,1
NCCc1ccc(O)c(O)c1,train,72
NCCc1ccc(O)cc1,train,48
NCCc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)cc1,train,1
NCCc1ccc(OC2OC(CO)C(O)C(OP(=O)(O)O)C2OC(=O)c2ccccn2)cc1,train,2
NCCc1ccc(OC2OC(CO)C(O)C(OP(=O)(O)O)C2OC(=O)c2cccnc2)cc1,train,2
NCCc1ccc(OC2OC(COC(=O)C=Cc3c[nH]cn3)C(O)C(OP(=O)(O)O)C2OC(=O)c2ccccc2N)cc1,train,1
NCCc1ccc(OC2OC(COC(=O)Cc3ccc(O)cc3)C(O)C(OP(=O)(O)O)C2OC(=O)c2ccccc2N)cc1,train,2
NCCc1ccc(OC2OC(COC(=O)c3ccc(O)cc3)C(O)C(OP(=O)(O)O)C2OC(=O)c2ccccc2N)cc1,train,2
NCCc1ccc(OC2OC(COC(=O)c3ccc[nH]3)C(O)C(OP(=O)(O)O)C2OC(=O)c2ccc[nH]2)cc1,train,1
NCCc1ccc(OC2OC(COC(=O)c3ccc[nH]3)C(O)C(OP(=O)(O)O)C2OC(=O)c2ccccc2)cc1,train,2
NCCc1ccc(OC2OC(COC(=O)c3ccc[nH]3)C(O)C(OP(=O)(O)O)C2OC(=O)c2ccccc2N)cc1,train,1
NCCc1ccc(OC2OC(COC(=O)c3ccc[nH]3)C(O)C(OP(=O)(O)O)C2OC(=O)c2cccnc2)cc1,train,1
NCCc1ccc(OC2OC(COC(=O)c3ccccc3)C(O)C(OP(=O)(O)O)C2OC(=O)c2ccccc2)cc1,train,1
NCCc1ccc(OC2OC(COC(=O)c3ccccc3N)C(O)C(OP(=O)(O)O)C2O)cc1,train,2
NCCc1ccc(OC2OC(COC(=O)c3ccccc3N)C(O)C(OP(=O)(O)O)C2OC(=O)C(N)Cc2ccccc2)cc1,train,2
NCCc1ccc(OC2OC(COC(=O)c3ccccc3N)C(O)C(OP(=O)(O)O)C2OC(=O)Cc2ccccc2)cc1,train,2
NCCc1ccc(OC2OC(COC(=O)c3ccccc3N)C(O)C(OP(=O)(O)O)C2OC(=O)c2ccc(O)cc2)cc1,train,2
NCCc1ccc(OC2OC(COC(=O)c3ccccc3N)C(O)C(OP(=O)(O)O)C2OC(=O)c2ccccc2)cc1,train,2
NCCc1ccc(OC2OC(COC(=O)c3ccccc3N)C(O)C(OP(=O)(O)O)C2OC(=O)c2ccccn2)cc1,train,2
NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1,train,4
NCCc1ccc(S(=O)(=O)F)cc1,test,4
NCCc1cccc(O)c1,train,4
NCCc1ccccc1,train,22
NCCc1ccccn1,train,2
NCCc1cn(S(=O)(=O)c2c(Cl)nc3sccn23)c2ccccc12,val,5
NCc1[nH]cc(CCC(=O)O)c1CC(=O)O,train,7
NCc1c[nH]c(=S)n1C1CCc2c(F)cc(F)cc2C1,train,5
NCc1cc(Oc2cccc(C(=O)N3CC(O)C(F)C3)c2)nc(C(F)(F)F)c1,train,9
NCc1ccc(C(=O)O)cc1,train,4
NCc1ccc(Nc2ncc(F)c(Nc3ccccc3)n2)cc1,train,4
NCc1ccc(OCCCc2sc(-c3ccc4c(c3)C(=NNc3nc5ccccc5s3)CCC4)nc2C(=O)O)cc1,test,9
NCc1ccc(S(N)(=O)=O)cc1,test,13
NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F,train,5
NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1,train,7
NCc1cccc(CNc2ncnc3c(N4CCN(Cc5ccccc5)CC4)ncnc23)c1,val,4
NCc1ccccc1,train,8
NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CSC12,train,9
NCc1ccnc(Cl)c1,train,5
NN1CC(CN2CCOCC2)OC1=O,train,1
NN1CCCC1C(=O)O,train,7
NN=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1,train,3
NNC(=O)C1Cc2c([nH]c3ccccc23)CN1,train,3
NNC(=O)CCCCC(=O)NN,val,1
NNC(=O)CCCCC1SCC2NC(=O)NC21,train,5
NNC(=O)CSc1ccccc1[N+](=O)[O-],train,5
NNC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1ccccc1,train,5
NNC(=O)c1cccc(C(=O)NN)c1,train,6
NNC(=O)c1ccncc1,train,6
NNC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,train,5
NNCCc1ccccc1,val,6
NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1,train,3
NNc1nncc2ccccc12,train,7
NP(=O)(c1ccccc1)c1ccccc1,train,16
NP(N)(=O)NC(=O)c1ccc(F)cc1,train,5
NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,test,10
NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,val,5
NS(=O)(=O)Cc1noc2ccccc12,train,28
NS(=O)(=O)NCCNc1nonc1C(=NO)Nc1ccc(F)c(Br)c1,train,13
NS(=O)(=O)O,train,1
NS(=O)(=O)OCC1CC(Nc2ccnc3cc(-c4cccc(SC(F)(F)F)c4)nn23)C(O)C1O,train,8
NS(=O)(=O)OCC1CC(Nc2ncncc2C(=O)c2ccn(Cc3cccc(Br)c3)n2)CC1O,train,12
NS(=O)(=O)OCC1CC(n2ccc3c(NC4CCc5ccccc54)ncnc32)CC1O,train,16
NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl,train,10
NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,train,59
NS(=O)(=O)c1cc(C(=O)OCCNC(=O)c2ccccc2)c(Cl)cc1Cl,train,11
NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,train,22
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,train,9
NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2)ccc1Oc1cccc(Cl)c1,train,5
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,train,1
NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,val,10
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,train,60
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,train,5
NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,train,1
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,test,49
NS(=O)(=O)c1ccc(-c2sncc2-c2ccc(F)cc2)cc1,train,9
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(Cl)cc2)cc1,train,5
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(F)cc2)cc1,train,5
NS(=O)(=O)c1ccc(-n2nc(CCCNC(=O)Nc3ccc(C(F)(F)F)cc3)cc2-c2ccccc2)cc1,train,19
NS(=O)(=O)c1ccc(C(=O)O)cc1,val,5
NS(=O)(=O)c1ccc(CCNC(=O)C(Sc2ccccc2)c2ccccc2)cc1,train,15
NS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1,train,11
NS(=O)(=O)c1ccc(Cl)cc1,test,4
NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1,train,32
NS(=O)(=O)c1ccc(N=C2CC(=O)c3ccccc3C2=O)cc1,train,9
NS(=O)(=O)c1ccc(NC(=O)CN2CCc3ccccc3C2)cc1,train,7
NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1,train,12
NS(=O)(=O)c1ccc(NC(=S)N2CCN(CC=Cc3ccccc3)CC2)cc1,train,10
NS(=O)(=O)c1ccc(NC(=S)N2CCOCC2)cc1,train,10
NS(=O)(=O)c1ccc(Nc2nc(-c3cccc(-c4ccccc4)c3)c3[nH]cnc3n2)cc1,train,8
NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1,train,5
NS(=O)(=O)c1ccc([N+](=O)[O-])cc1,train,1
NS(=O)(=O)c1cccc(-c2ccc3ncc(N4CCOCC4)nc3c2)c1,train,1
NS(=O)(=O)c1cccc2c1c([N+](=O)[O-])cc1[nH]c(=O)c(=O)[nH]c12,test,5
NS(=O)(=O)c1ccccc1C(F)(F)F,train,3
NS(=O)(=O)c1ccccc1Cl,train,11
NS(=O)(=O)c1cncc(-c2ccc3nccc(-c4cn[nH]c4)c3n2)c1,train,1
NS(=O)(=O)c1nn2cc(-c3ccccc3)nc2s1,train,1
Nc1[nH]c(=O)nc2c1ncn2C1OC(CO)C(O)C1O,train,49
Nc1[nH]c(=O)ncc1CO,train,3
Nc1[nH]c(=O)ncc1F,train,28
Nc1[nH]nc2cc(-c3ccc(=O)n(Cc4cccc(Cl)c4)c3)ccc12,test,10
Nc1[nH]nc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12,train,11
Nc1[nH]nc2nc3ccccc3nc12,train,1
Nc1[nH]nc2nnc(-c3c(-c4ccccc4)nn4ccccc34)cc12,val,4
Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,train,8
Nc1c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)cnc2ccnn12,test,7
Nc1c(-c2ccc(Cl)cc2)cnn1-c1ccc(C(=O)O)cc1,train,9
Nc1c(-c2nc(-c3ccc(Cl)cc3)cs2)c(O)cn1CCS(=O)(=O)N1CCSCC1,train,6
Nc1c(-c2nc(=O)c3ccccc3[nH]2)c(O)cn1-c1ccc(Cl)cc1,train,10
Nc1c(Br)c(=O)[nH]c(=O)n1-c1ccccc1Cl,val,5
Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,train,21
Nc1c(Br)cc([N+](=O)[O-])cc1Br,val,3
Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],train,1
Nc1c(C(=O)N2CCCC2C(=O)O)sc2nc(-c3cccs3)ccc12,train,6
Nc1c(C(=O)N2CCc3ccccc3C2)sc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)c12,train,3
Nc1c(C(=O)N2CCc3ccccc3C2)sc2nc(-c3cccnc3)cc(C(F)(F)F)c12,train,2
Nc1c(C(=O)NCCc2c[nH]c3ccccc23)sc2nc(-c3ccccn3)ccc12,train,8
Nc1c(C(=O)NCc2ccc(C(=O)NCCCC3CCCCC3)cc2)cnn1-c1ccccc1,train,9
Nc1c(C(=O)Nc2ccc(F)c(F)c2)sc2nc(-c3ccncc3)ccc12,val,8
Nc1c(C(=O)c2ccccc2)sc2[nH]c(=O)c(C(=O)O)cc12,train,5
Nc1c(C(=O)c2ccccc2)sc2nc3c(c(-c4ccccc4)c12)COCC3,train,5
Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1,train,11
Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1,train,15
Nc1c(Cc2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)c(=O)[nH]c(=O)n1Cc1ccccc1,train,9
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl,train,6
Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl,train,47
Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,train,9
Nc1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-],train,2
Nc1c(I)cc(I)cc1I,train,15
Nc1c(O)c2c3c(c1Br)=NCCC=3C=N2,train,1
Nc1c(O)cccc1C(=O)CC(N)C(=O)O,test,50
Nc1c(O)cccc1C(=O)O,train,62
Nc1c(Oc2ccccc2)cc(O)c2c1C(=O)c1ccccc1C2=O,train,3
Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O,train,2
Nc1c(S(=O)(=O)O)cc(Nc2cccc(S(N)(=O)=O)c2)c2c1C(=O)c1ccccc1C2=O,train,12
Nc1c(S(=O)(=O)c2cccc(Cl)c2)c2nc3ccccc3nc2n1Cc1ccco1,train,8
Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1-c1ccc(F)cc1,train,9
Nc1c(S(=O)C(F)(F)F)c(C(=O)O)nn1-c1c(Cl)cc(C(F)(F)F)cc1Cl,train,18
Nc1c([N+](=O)[O-])ccc(Oc2ccccc2)c1Cl,train,16
Nc1c2c(nc3c1CCC3)CCCC2,train,3
Nc1c2c(nc3ccccc13)CCCC2,train,11
Nc1c2c(nc3sc4c(c13)CCCC4)CCCC2,train,1
Nc1c2ccccc2nc2ccccc12,train,8
Nc1cc(-c2ccncc2)c[nH]c1=O,train,6
Nc1cc(=O)[nH]c(=O)n1-c1ccccc1,test,6
Nc1cc(=O)[nH]c(N)n1,val,4
Nc1cc(=O)[nH]c(SCC(=O)Nc2c(Cl)cccc2Cl)n1,train,4
Nc1cc(C(=O)N2CCOCC2)cc(C(=O)N2CCOCC2)c1,train,5
Nc1cc(C(=O)O)ccc1Cl,val,3
Nc1cc(C(=O)O)ccc1O,train,27
Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,val,2
Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,train,5
Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,train,5
Nc1cc(C(F)F)c(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cn1,train,5
Nc1cc(CC(N)C(=O)O)ccc1O,train,2
Nc1cc(CN2CCOCCOCCN(Cc3cccc(C(=O)O)n3)CCOCCOCC2)nc(C(=O)O)c1,train,9
Nc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl,train,3
Nc1cc(Cl)c(S(=O)(=O)Nc2ccccc2)cc1S(=O)(=O)Nc1ccccc1,train,5
Nc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O,train,31
Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,train,19
Nc1cc(Cl)cc(C(=O)O)c1Cl,train,1
Nc1cc(Cl)cc(Cl)c1,train,16
Nc1cc(F)ccc1NC(=O)C=Cc1cnn(CC=Cc2ccccc2)c1,train,12
Nc1cc(F)ccc1NC(=O)c1ccc(CNC(=O)C=Cc2cccnc2)cc1,train,9
Nc1cc(N)c2ccc3cccc4ccc1c2c43,train,1
Nc1cc(N)nc(SC(C(=O)c2ccccc2)c2ccccc2)n1,train,5
Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],train,5
Nc1cc(N2CCN(CCP(=O)(O)O)CC2)nc(NCC2CCC(CNCCCNC3CCCCC3)CC2)n1,train,6
Nc1cc(Nc2ccc(S(N)(=O)=O)cc2)ncn1,train,10
Nc1cc(O)cc(C(=O)O)c1,train,21
Nc1cc([N+](=O)[O-])cc(Cl)c1O,train,3
Nc1cc([N+](=O)[O-])ccc1C(=O)O,test,8
Nc1cc([N+](=O)[O-])ccc1Cl,val,3
Nc1cc([N+](=O)[O-])ccc1O,train,4
Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1,train,10
Nc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1cccnc1)C(=O)N3CC2,train,12
Nc1cc2c3c(c1O)N=CC3=CCN2,train,1
Nc1cc2c3ccccc3ccc2c2ccccc12,test,5
Nc1cc2ccccc2cc1N,train,4
Nc1cc2ccccc2oc1=O,test,3
Nc1cc2nc3ccccc3nc2cc1N,train,1
Nc1cc[nH]c(=O)n1,train,38
Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1,train,5
Nc1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CO)CC4)cn1,train,9
Nc1ccc(-c2ccc(-c3ccc(N)cc3)c3nsnc23)cc1,train,4
Nc1ccc(-c2ccc(F)cc2)cc1,test,2
Nc1ccc(-c2ccc(N)c(Cl)c2)cc1Cl,train,7
Nc1ccc(-c2ccc(N)cc2)cc1,train,22
Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1,train,5
Nc1ccc(-c2ccc3ncc4ccc(=O)n(-c5cccc(C(F)(F)F)c5)c4c3c2)cn1,test,5
Nc1ccc(-c2cccc(C(=O)Nc3cnc4nc(N5CCOCC5)oc4c3)n2)cn1,train,4
Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12,test,1
Nc1ccc(-c2ccccc2)cc1,train,2
Nc1ccc(-c2ccccc2)cn1,train,4
Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc2nc(N3CCNCC3)ccc2c1,val,12
Nc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cn1,train,4
Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCC5(CC4)OCCO5)c3n2)cc1,train,4
Nc1ccc(-c2nc3ccc(Br)cc3s2)cc1,val,4
Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1,train,4
Nc1ccc(C#Cc2cnn3c(C(F)(F)F)cc(-c4ccc(C(F)(F)F)cc4)nc23)cn1,train,9
Nc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,train,1
Nc1ccc(C(=O)NCC(=O)O)cc1,train,18
Nc1ccc(C(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)cc1,test,1
Nc1ccc(C(=O)Nc2cccc(-c3nc(N4CCOCC4)c4oc5ncccc5c4n3)c2)cn1,train,10
Nc1ccc(C(=O)O)c(O)c1,train,32
Nc1ccc(C(=O)O)cc1,train,62
Nc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1,train,11
Nc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1,train,5
Nc1ccc(C2CCN(C(=O)c3ccc(Oc4ccc(C(F)(F)F)cc4)cc3)CC2)nn1,train,5
Nc1ccc(C=Cc2cccc(C(=O)O)n2)cc1,train,5
Nc1ccc(CC(N)C(=O)O)cc1,train,5
Nc1ccc(CCNc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1,val,15
Nc1ccc(CNc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1,train,11
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,train,1
Nc1ccc(Cc2ccc(N)cc2)cc1,train,1
Nc1ccc(Cl)c(Cl)c1,train,6
Nc1ccc(Cl)c([N+](=O)[O-])c1,train,2
Nc1ccc(Cl)cc1,test,14
Nc1ccc(Cl)cc1Cl,train,10
Nc1ccc(F)c([N+](=O)[O-])c1,val,2
Nc1ccc(F)cc1,train,2
Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O,train,11
Nc1ccc(N)c2ccccc12,train,1
Nc1ccc(N)cc1,train,10
Nc1ccc(N2CCOCC2)c(F)c1,train,1
Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1,train,3
Nc1ccc(N=Nc2ccccc2)c(N)c1,train,2
Nc1ccc(N=Nc2ccccc2)c(N)n1,train,13
Nc1ccc(N=Nc2ccccc2)cc1,train,20
Nc1ccc(NC(=O)Nc2ccc(N)cc2)cc1,train,5
Nc1ccc(NC(=O)c2ccc(C(F)(F)F)cc2)nc1,train,5
Nc1ccc(NCCO)c([N+](=O)[O-])c1,train,7
Nc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1,train,17
Nc1ccc(Nc2ccccc2)cc1,train,4
Nc1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccccc2)cc1,train,10
Nc1ccc(O)c(C(=O)O)c1,train,35
Nc1ccc(O)c(Cc2cc(N)ccc2O)c1,val,10
Nc1ccc(O)c([N+](=O)[O-])c1,train,13
Nc1ccc(O)cc1,train,12
Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1,train,4
Nc1ccc(Oc2ccc(N)c(N)c2)cc1,test,3
Nc1ccc(Oc2ccc(N)cc2)cc1,train,2
Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2cccc(=O)n2C3)cc1,train,3
Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,test,5
Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1,train,3
Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,train,11
Nc1ccc(S(=O)(=O)Nc2ccc(O)cn2)cc1,train,16
Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,train,46
Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,train,4
Nc1ccc(S(=O)(=O)Nc2cnc3c(Cl)cccc3n2)cc1,train,10
Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,train,20
Nc1ccc(S(=O)(=O)Nc2cncc(Cl)n2)cc1,train,4
Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1,val,46
Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,train,78
Nc1ccc(S(=O)(=O)O)c(N)c1,train,5
Nc1ccc(S(=O)(=O)O)cc1,val,14
Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,train,26
Nc1ccc(S(=O)(=O)c2ccc(Nc3ncnc4ccccc34)cc2)cc1,test,8
Nc1ccc(S(N)(=O)=O)cc1,val,31
Nc1ccc(SCC(=O)Nc2ccc3nc(NC(=O)c4ccc(C(F)(F)F)cc4)sc3c2)cc1,train,8
Nc1ccc(Sc2ccc(N)cc2)cc1,train,26
Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1,train,4
Nc1ccc([As](=O)(O)O)cc1,test,11
Nc1ccc([N+](=O)[O-])cc1,val,4
Nc1ccc([N+](=O)[O-])cc1Cl,train,3
Nc1ccc([N+](=O)[O-])cc1O,test,4
Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],train,1
Nc1ccc2c(C(F)(F)F)cc(=O)oc2c1,val,4
Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,train,3
Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O,train,3
Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21,train,35
Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,train,6
Nc1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21,val,18
Nc1ccc2c(c1)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43,val,2
Nc1ccc2c(n1)[nH]c1ccccc12,train,8
Nc1ccc2c[nH]nc2c1,train,3
Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1N=Nc1ccccc1C(F)(F)F,val,3
Nc1ccc2cc3ccc(N)cc3nc2c1,val,5
Nc1ccc2cc3ccccc3cc2c1,train,9
Nc1ccc2ccc3ccc(N)c4ccc1c2c34,test,1
Nc1ccc2ccccc2c1,val,6
Nc1ccc2nc(SCc3ccc(C(=O)Nc4nccs4)cc3)sc2c1,train,10
Nc1ccc2nc3ccc(N)cc3nc2c1,test,1
Nc1ccc2ncnc(NCCc3ccc(Oc4ccccc4)cc3)c2c1,train,14
Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,train,1
Nc1ccc2oc(=O)ccc2c1,train,4
Nc1cccc(-c2cc3c(Oc4cccc(O)c4)ncnc3[nH]2)c1,train,11
Nc1cccc(C(=O)C=Cc2ccc(Cl)c(Cl)c2)c1,train,2
Nc1cccc(C(=O)O)c1,test,7
Nc1cccc(C(=O)O)c1O,train,4
Nc1cccc(N)c1,test,3
Nc1cccc(N)n1,val,3
Nc1cccc(Nc2nc(N3CCCCC3)nc(N(c3ccccc3)c3ccccc3)n2)c1,train,5
Nc1cccc(Nc2ncc(-c3ccc(Cl)cc3)o2)c1,train,5
Nc1cccc(O)c1,train,9
Nc1cccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1,train,11
Nc1cccc(S(=O)(=O)O)c1,train,5
Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1,train,12
Nc1cccc2[nH]c(-c3ccccc3)nc12,train,21
Nc1cccc2c(=O)[nH][nH]c(=O)c12,train,4
Nc1cccc2c(N)cccc12,train,19
Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,train,1
Nc1cccc2c1C(=O)c1ccccc1C2=O,train,1
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,train,30
Nc1cccc2cc(S(=O)(=O)O)ccc12,val,11
Nc1cccc2ccccc12,val,17
Nc1cccc2nnn(C3CCC(=O)NC3=O)c(=O)c12,train,5
Nc1ccccc1,train,12
Nc1ccccc1-c1ccccc1,train,6
Nc1ccccc1Br,train,6
Nc1ccccc1C(=O)CC(N)C(=O)O,val,127
Nc1ccccc1C(=O)O,train,37
Nc1ccccc1C(=O)OC1C(OP(=O)(O)O)C(O)C(CO)OC1n1ccc2ccccc21,train,2
Nc1ccccc1C(=O)OC1C(OP(=O)(O)O)C(O)C(COC(=O)C=Cc2c[nH]cn2)OC1n1ccc2ccccc21,val,1
Nc1ccccc1C(=O)OC1C(OP(=O)(O)O)C(O)C(COC(=O)Cc2ccc(O)cc2)OC1n1ccc2ccccc21,train,2
Nc1ccccc1C(=O)OC1C(OP(=O)(O)O)C(O)C(COC(=O)c2ccc(O)cc2)OC1n1ccc2ccccc21,train,1
Nc1ccccc1C(=O)OC1C(OP(=O)(O)O)C(O)C(COC(=O)c2ccc[nH]2)OC1n1ccc2ccccc21,train,2
Nc1ccccc1C(=O)OC1C(OP(=O)(O)O)C(O)C(COC(=O)c2ccccc2)OC1n1ccc2ccccc21,train,1
Nc1ccccc1C(=O)OC1OC(CO)C(O)C(O)C1O,train,2
Nc1ccccc1C(=O)OC1OC(CO)C(O)C(OP(=O)(O)O)C1O,train,1
Nc1ccccc1C(=O)OC1OC(CO)C(O)C(OP(=O)(O)O)C1OC(=O)c1ccccc1,train,2
Nc1ccccc1C(=O)OC1OC(CO)C(O)C(OP(=O)(O)O)C1OC(=O)c1ccccc1N,train,1
Nc1ccccc1C(=O)OC1OC(CO)C(O)C(OP(=O)(O)O)C1OC(=O)c1cccnc1,test,2
Nc1ccccc1C(=O)OC1OC(COC(=O)C(N)Cc2ccccc2)C(O)C(OP(=O)(O)O)C1OC(=O)c1ccccc1,train,1
Nc1ccccc1C(=O)OC1OC(COC(=O)Cc2ccc(O)cc2)C(O)C(OP(=O)(O)O)C1OC(=O)c1ccccc1N,train,2
Nc1ccccc1C(=O)OC1OC(COC(=O)c2ccc[nH]2)C(O)C(OP(=O)(O)O)C1OC(=O)c1ccccc1N,train,3
Nc1ccccc1C(=O)OC1OC(COC(=O)c2ccc[nH]2)C(O)C(OP(=O)(O)O)C1OC(=O)c1cccnc1,train,1
Nc1ccccc1C(=O)OC1OC(COC(=O)c2ccccc2)C(O)C(OP(=O)(O)O)C1OC(=O)c1ccccc1,test,1
Nc1ccccc1C(=O)OC1OC(COC(=O)c2ccccc2)C(O)C(OP(=O)(O)O)C1OC(=O)c1ccccc1N,test,2
Nc1ccccc1C(=O)OC1OC(COC(=O)c2ccccc2)C(O)C(OP(=O)(O)O)C1OC(=O)c1cccnc1,train,3
Nc1ccccc1C(=O)OC1OC(COC(=O)c2cccnc2)C(O)C(OP(=O)(O)O)C1O,train,1
Nc1ccccc1C(=O)OC1OC(COC(=O)c2cccnc2)C(O)C(OP(=O)(O)O)C1OC(=O)c1ccc[nH]1,train,1
Nc1ccccc1C(=O)OC1OC(COC(=O)c2cccnc2)C(O)C(OP(=O)(O)O)C1OC(=O)c1ccccc1,train,2
Nc1ccccc1C(=O)OC1OC(COC(=O)c2cccnc2)C(O)C(OP(=O)(O)O)C1OC(=O)c1cccnc1,train,2
Nc1ccccc1C(=O)OCC1OC(NCCc2ccc(O)cc2)C(OC(=O)c2ccccc2N)C(OP(=O)(O)O)C1O,train,1
Nc1ccccc1C(=O)OCC1OC(OC(=O)c2ccccc2N)C(O)C(O)C1O,val,1
Nc1ccccc1C(=O)OCC1OC(OC(=O)c2ccccc2N)C(O)C(OP(=O)(O)O)C1O,train,1
Nc1ccccc1C(=O)OCC1OC(OC(=O)c2ccccc2N)C(OC(=O)Cc2ccccc2)C(OP(=O)(O)O)C1O,val,2
Nc1ccccc1C(=O)OCC1OC(OC(=O)c2ccccc2N)C(OC(=O)c2ccccc2N)C(OP(=O)(O)O)C1O,train,2
Nc1ccccc1C(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)Cc2ccccc2)C(OP(=O)(O)O)C1O,train,2
Nc1ccccc1C(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccc(O)cc2)C(OP(=O)(O)O)C1O,train,1
Nc1ccccc1C(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccc[nH]2)C(OP(=O)(O)O)C1O,train,4
Nc1ccccc1C(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccccc2)C(OP(=O)(O)O)C1O,train,1
Nc1ccccc1C(=O)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccccc2N)C(OP(=O)(O)O)C1O,train,2
Nc1ccccc1C(=O)OCCc1ccccc1,train,9
Nc1ccccc1C(=O)Oc1ccc2ccccc2c1,train,7
Nc1ccccc1C=NNc1ccccc1,test,2
Nc1ccccc1CCCCCCC(=O)O,train,6
Nc1ccccc1C[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,15
Nc1ccccc1Cl,val,9
Nc1ccccc1N=C1CCCC2Oc3ccccc3C(=O)C12,val,6
Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1,train,19
Nc1ccccc1NC(=O)CCCCCCC(=O)Nc1ccccc1,val,17
Nc1ccccc1NC(=O)c1ccc(CCCC(=O)Nc2ccc(C3CC3N)cc2)cc1,val,5
Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1,val,11
Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1,train,11
Nc1ccccc1NC(=O)c1cnccn1,train,4
Nc1ccccc1O,train,21
Nc1ccccc1S(=O)(=O)O,train,33
Nc1ccccc1S(=O)(=O)c1ccccc1,test,10
Nc1ccccc1S(N)(=O)=O,train,1
Nc1ccccc1[N+](=O)[O-],train,13
Nc1ccccn1,train,6
Nc1cccnc1,test,5
Nc1cccnc1C(=O)O,val,1
Nc1cccnc1N,train,3
Nc1cccnc1Nc1ccc(Cl)cc1,train,1
Nc1ccn(C2C(F)=C(CO)C(O)C2O)c(=O)n1,val,5
Nc1ccn(C2CC(O)C(CO)O2)c(=O)n1,train,65
Nc1ccn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)n1,train,31
Nc1ccn(C2CC(O)C(COP(=O)(O)OP(=O)(O)O)O2)c(=O)n1,train,16
Nc1ccn(C2CCC(CO)O2)c(=O)n1,train,7
Nc1ccn(C2CSC(C(=O)O)O2)c(=O)n1,train,16
Nc1ccn(C2CSC(CO)O2)c(=O)n1,test,23
Nc1ccn(C2OC(CO)C(O)C2(F)F)c(=O)n1,test,39
Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,train,102
Nc1ccn(C2OC(CO)C(O)C2O)c(=S)n1,test,3
Nc1ccn(C2OC(CO)C(OP(=O)(O)O)C2O)c(=O)n1,val,12
Nc1ccn(C2OC(CO)C(OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C2O)c(=O)n1,train,1
Nc1ccn(C2OC(CO)C3OP(=O)(O)OC32)c(=O)n1,train,24
Nc1ccn(C2OC(COP(=O)(O)O)C(O)C2O)c(=O)n1,test,24
Nc1ccn(C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)n1,train,27
Nc1ccn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)n1,train,13
Nc1ccn(C2OC3COP(=O)(O)OC3C2O)c(=O)n1,train,3
Nc1ccn(CC(CO)OCP(=O)(O)O)c(=O)n1,train,10
Nc1ccnc(Cl)c1,train,1
Nc1ccncc1,test,1
Nc1cn[nH]c(=O)c1Cl,train,21
Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1,train,4
Nc1cnn(-c2ccccc2)c(=O)c1Cl,train,59
Nc1n[nH]c(=S)[nH]1,train,5
Nc1n[nH]c(N)c1N=Nc1ccc(O)cc1,train,5
Nc1n[nH]c(SCC(=O)Nc2ccc(F)c(Cl)c2)n1,test,12
Nc1nc(-c2ccc(Oc3ccccc3)cc2)c(CC(=O)O)s1,train,5
Nc1nc(-c2ccccc2)c(Br)c(=O)[nH]1,train,6
Nc1nc(-c2ccco2)c2cnn(Cc3ccccc3F)c2n1,train,5
Nc1nc(-c2nn(Cc3ccccc3F)c3ncccc23)ncc1C1CC1,train,6
Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,train,5
Nc1nc(-n2cccn2)nc(-n2cccn2)c1Br,test,10
Nc1nc(=O)[nH]c(=O)[nH]1,val,11
Nc1nc(=O)c(C(=O)O)c[nH]1,val,14
Nc1nc(=O)c(OC2OC(CO)C(O)C(O)C2O)c(N)[nH]1,train,52
Nc1nc(=O)c2[nH]c(=O)cnc2[nH]1,test,19
Nc1nc(=O)c2[nH]c(=O)n(C3CC(O)C(CO)O3)c2[nH]1,train,1
Nc1nc(=O)c2[nH]c(N3CCOCC3)nc2[nH]1,train,7
Nc1nc(=O)c2[nH]cc(Cc3cccnc3)c2[nH]1,train,10
Nc1nc(=O)c2[nH]cnc2[nH]1,test,48
Nc1nc(=O)c2[nH]nnc2[nH]1,test,5
Nc1nc(=O)c2c(CCc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c[nH]c2[nH]1,train,12
Nc1nc(=O)c2c([nH]1)N=CC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2,train,3
Nc1nc(=O)c2c([nH]1)NCC(C(=O)C(O)CO)N2,train,13
Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2C=O,train,56
Nc1nc(=O)c2c([nH]1)NCC1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)C(=O)N21,train,9
Nc1nc(=O)c2nc(Br)n(C3OC(CO)C(O)C3O)c2[nH]1,train,6
Nc1nc(=O)c2nc(Br)n(C3OC4COP(=O)(O)OC4C3O)c2[nH]1,train,5
Nc1nc(=O)c2nc(C(O)C(O)CO)cnc2[nH]1,train,24
Nc1nc(=O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,train,279
Nc1nc(=O)c2nc(NN=Cc3ccc(Br)c([N+](=O)[O-])c3)n(C3OC(CO)C(O)C3O)c2[nH]1,train,4
Nc1nc(=O)c2nc(Nc3ccc4c(n3)[nH]c3ccccc34)n(C3CC(O)C(CO)O3)c2[nH]1,train,9
Nc1nc(=O)c2ncc(=O)[nH]c2[nH]1,val,11
Nc1nc(=O)c2nccnc2[nH]1,train,27
Nc1nc(=O)c2ncn(C3CC(O)C(CO)O3)c2[nH]1,train,54
Nc1nc(=O)c2ncn(C3CC(O)C(COP(=O)(O)O)O3)c2[nH]1,train,45
Nc1nc(=O)c2ncn(C3CC(O)C(COP(=O)(O)OP(=O)(O)O)O3)c2[nH]1,train,11
Nc1nc(=O)c2ncn(C3CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1,train,7
Nc1nc(=O)c2ncn(C3CC(OP(=O)(O)O)C(CO)O3)c2[nH]1,test,2
Nc1nc(=O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1,train,86
Nc1nc(=O)c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2[nH]1,train,38
Nc1nc(=O)c2ncn(C3OC(COP(=O)(O)OP(=O)(O)O)C(O)C3O)c2[nH]1,val,25
Nc1nc(=O)c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OC4OC(CO)C(O)C(O)C4O)C(O)C3O)c2[nH]1,val,39
Nc1nc(=O)c2ncn(C3OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C3O)c2[nH]1,train,14
Nc1nc(=O)c2ncn(C3OC4COP(=O)(O)OC4C3O)c2[nH]1,train,45
Nc1nc(=O)c2ncn(CC(CO)CCO)c2[nH]1,train,8
Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,train,54
Nc1nc(=O)c2ncn(COC(CO)CO)c2[nH]1,train,28
Nc1nc(=O)c2ncn(COCC(=O)O)c2[nH]1,train,9
Nc1nc(=O)c2ncn(COCCO)c2[nH]1,train,39
Nc1nc(=O)cc(O)[nH]1,train,5
Nc1nc(=O)n(-c2cccc(-c3ccccc3)c2)cc1Cl,val,4
Nc1nc(=O)n(C2CS(=O)C(CO)O2)cc1F,test,11
Nc1nc(=O)n(C2CSC(C(=O)O)O2)cc1F,val,23
Nc1nc(=O)n(C2CSC(CO)O2)cc1F,train,30
Nc1nc(=O)n(C2OC(CO)C(O)C2F)cc1I,train,17
Nc1nc(=O)n(C2OC(CO)C(O)C2O)cc1CO,train,4
Nc1nc(=O)n2cc[nH]c2n1,train,9
Nc1nc(=S)c2[nH]cnc2[nH]1,train,21
Nc1nc(=S)c2ncn(C3CC(O)C(CO)O3)c2[nH]1,train,9
Nc1nc(=S)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1,train,1
Nc1nc(C(CCC(=O)O)C(=O)N=C2C(=O)N3C(C(=O)O)=CCSC23)cs1,train,5
Nc1nc(C2C(CNC(=O)c3cc(Br)c[nH]3)C(CNC(=O)c3ccc[nH]3)C2c2cnc(N)[nH]2)c[nH]1,train,1
Nc1nc(C2CCNC(=O)c3[nH]c(Br)cc32)c(O)[nH]1,train,1
Nc1nc(C=CCNC(=O)c2cc(Br)c(Br)[nH]2)c[nH]1,train,2
Nc1nc(C=CCNC(=O)c2cc(Br)c[nH]2)c[nH]1,train,1
Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,train,21
Nc1nc(COC(=O)c2ccc([N+](=O)[O-])cc2)nc(Nc2ccccc2)n1,train,11
Nc1nc(CSCc2ccco2)nc(N2CCCCC2)n1,train,5
Nc1nc(Cc2ccc(O)cc2)c(Cc2ccc(O)cc2)[nH]1,test,1
Nc1nc(Cl)c2ncn(C3OC(CO)C(O)C3O)c2n1,train,6
Nc1nc(Cl)cc(N(Cc2cccs2)C2CC2)n1,train,4
Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1,train,54
Nc1nc(Cl)nc2c1ncn2C1OC(CO)C(O)C1F,train,12
Nc1nc(Cl)nc2c1ncn2C1OC(CO)C(O)C1O,train,19
Nc1nc(F)nc2c1ncn2C1OC(CO)C(O)C1O,train,38
Nc1nc(F)nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,train,9
Nc1nc(N)c2c(Cl)cccc2n1,train,2
Nc1nc(N)c2c3c(sc2n1)CN(Cc1ccccc1)CC3,val,1
Nc1nc(N)c2nc(-c3cccc(O)c3)c(-c3cccc(O)c3)nc2n1,test,8
Nc1nc(N)c2nc(-c3cccc(O)c3)cnc2n1,train,4
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,train,37
Nc1nc(N)n(C2OC(CO)C(O)C2O)c(=O)n1,train,14
Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,train,9
Nc1nc(N)nc(-c2ccc(I)cc2)n1,train,5
Nc1nc(N)nc(-c2ccccc2)n1,train,9
Nc1nc(N)nc(Cl)n1,val,8
Nc1nc(N)nc(N)n1,train,12
Nc1nc(N)nc(NC2CC2)n1,train,19
Nc1nc(N)nc(SCCS(=O)(=O)O)n1,train,3
Nc1nc(N2CCOCC2)nc(N)c1Cc1ccc2c(c1)OCO2,test,5
Nc1nc(NC2CC2)c2ncn(C3C=CC(C(=O)O)C3)c2n1,train,42
Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1,test,31
Nc1nc(NC2CC2)cc(-c2cccc(Cl)c2Cl)n1,train,5
Nc1nc(NC2CC3CCC2C3)sc1C(=O)c1ccccc1[N+](=O)[O-],train,5
Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12,train,11
Nc1nc(NCCN2CCOCC2)cc(-c2cccs2)n1,test,4
Nc1nc(NCCNc2ncc(-n3ccnc3)c(-c3ccc(Cl)cc3Cl)n2)ccc1[N+](=O)[O-],train,14
Nc1nc(NCCc2ccc(O)cc2)nc2nc(-c3ccco3)nn12,train,10
Nc1nc(NCc2ccccc2)c2[nH]cnc2n1,train,35
Nc1nc(NCc2ccccc2)nc(-c2ccccc2CO)n1,train,5
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)c1c(F)cccc1F,train,7
Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=S)Nc1c(F)cccc1F,train,8
Nc1nc(Nc2ccc3c(c2)CCC(N2CCCC2)CC3)nn1-c1cc2c(nn1)-c1ccccc1CCC2,train,5
Nc1nc(O)c(-c2ccccc2)o1,train,6
Nc1nc(O)c(Cc2c[nH]c3ccccc23)o1,test,11
Nc1nc(O)c2n1CCCC2,train,1
Nc1nc(OC(c2ccc(-c3cccc(F)c3)cc2)C(F)(F)F)cc(-c2ccc(CC(N)C(=O)O)cc2)n1,train,5
Nc1nc(OCC(=O)O)c2ncn(C3CC(O)C(CO)O3)c2n1,train,10
Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1,train,5
Nc1nc(OCc2cc(Br)cs2)c2[nH]cnc2n1,train,5
Nc1nc(OCc2cc(Br)cs2)c2ncn(CCCCCCCCOC3OC(CO)C(O)C(O)C3O)c2n1,train,3
Nc1nc(OCc2ccc(CNC(=O)C(F)(F)F)cc2)c2[nH]cnc2n1,train,10
Nc1nc(OCc2ccccc2)c2[nH]cnc2n1,val,3
Nc1nc(SCC(=O)N2CCCCC2)nc2sc3c(c12)CCCC3,train,7
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)c2ncn(C3OC(CO)C(O)C3O)c2n1,train,13
Nc1nc(SCc2nnc(Nc3ccccc3)s2)nc2sc3c(c12)CCC3,test,5
Nc1nc2c(ccc3ccccc32)s1,train,4
Nc1nc2cc(-c3ccc4ncc(C(=O)N5CCOCC5)n4c3)ccc2o1,train,4
Nc1nc2cc(-c3cncc(Oc4ccc(F)cc4)c3)ccc2[nH]1,train,1
Nc1nc2cc(C(F)(F)F)ccc2n1Cc1ccc(Cl)cc1,train,10
Nc1nc2cc(CCC3CC(n4ccc5c(N)ncnc54)C(O)C3O)ccc2cc1Br,train,7
Nc1nc2cc(Cl)ccc2cc1Cc1ccc(Cl)cc1,train,5
Nc1nc2cc(Cl)ccc2o1,train,6
Nc1nc2cc3c(cc2cc1C(=O)Nc1ccccc1)OCO3,train,11
Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12,train,9
Nc1nc2ccc(OC(F)(F)F)cc2s1,train,12
Nc1nc2ccc(Oc3ccc4nc(N)sc4c3)cc2s1,val,4
Nc1nc2ccc([N+](=O)[O-])cc2s1,train,14
Nc1nc2ccccc2[nH]1,test,38
Nc1nc2ccccc2s1,test,37
Nc1nc[nH]n1,train,11
Nc1ncc(-c2ccc(C(=O)N3CCNCC3)cc2)nc1-c1ccc(C(F)(F)F)cc1,train,3
Nc1ncc(-c2ccc(C(F)(F)F)nc2)cc1-c1ccc(C(F)(F)F)nc1,train,1
Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1,train,1
Nc1ncc(-c2cccc(N3CCNCC3)c2)cc1C(=O)Nc1ccncc1,train,12
Nc1ncc(-c2ccnc(Nc3ccncc3)n2)c(CC2CC2)n1,train,4
Nc1ncc(-c2cn[nH]c2)cc1-c1nc2cc(Cl)cnc2[nH]1,train,1
Nc1ncc(-c2cnn(CCO)c2)c2scc(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)c12,train,34
Nc1ncc(Br)cc1-c1ccc2c(c1)CCNC2=O,train,4
Nc1ncc(Br)cc1-c1nc2cc(Cl)cnc2[nH]1,train,1
Nc1ncc(C#Cc2c(F)ccc(NS(=O)(=O)c3cc(Cl)cc(CO)c3Cl)c2F)cn1,train,9
Nc1ncc(C(=O)NC2CN(C(=O)C3CC3)C2)c2ccc(-c3cccc(F)c3)nc12,train,13
Nc1ncc(Cc2ccc(Br)cc2)s1,test,3
Nc1ncc2c(n1)CC(c1ccco1)CC2=O,train,5
Nc1ncc2ncn(CC3(OCP(=O)(O)O)CC3)c2n1,train,10
Nc1nccc(-c2c(-c3ccc(F)cc3)ncn2C2CCCCC2)n1,train,6
Nc1nccc(-c2ccc3noc(-c4ccc(Cl)cc4)c3c2)n1,train,1
Nc1nccc(-c2nccc3c2[nH]c2ccccc23)n1,train,1
Nc1nccc(-c2nccc3c4ccccc4n(O)c23)n1,train,1
Nc1nccc(C=Cc2ccccc2)n1,val,6
Nc1nccc(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl,test,10
Nc1nccc(Oc2ccc(NC(=O)c3cn(COP(=O)(O)O)cc(-c4ccc(F)cc4)c3=O)cc2F)c1Cl,train,10
Nc1nccc(Oc2ccc3c(C(=O)Nc4cccc(C(F)(F)F)c4)cccc3c2)n1,train,13
Nc1nccc2c1ncn2C1C=C(CO)C(O)C1O,test,1
Nc1nccc2c1ncn2C1OC(CO)C(O)C1O,train,7
Nc1nccc2ccc(-c3ccc4nccn4c3)cc12,val,1
Nc1nccc2ccc(Oc3ccncc3)cc12,test,1
Nc1ncccc1-c1cc(Cc2ccc(COc3ccccn3)cc2)no1,train,4
Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1,train,3
Nc1nccn2c(C3CCC4CCC(=O)N4C3)nc(Br)c12,train,5
Nc1nccs1,train,2
Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,train,10
Nc1ncnc(N)c1NC=O,test,5
Nc1ncnc(NC2OC(CO)C(O)C2O)c1[N+](=O)[O-],train,10
Nc1ncnc(Nc2ccc(Cl)cc2)n1,train,5
Nc1ncnc(Nc2ccc(OCc3ccccc3)c(Cl)c2)c1C=NOCCN1CCOCC1,train,1
Nc1ncnc2[nH]c(SCc3ccc(Cl)cc3Cl)nc12,train,6
Nc1ncnc2[nH]c(SCc3ccccc3Cl)nc12,train,7
Nc1ncnc2[nH]cnc12,train,100
Nc1ncnc2[nH]nc(-c3ccc(Oc4ccccc4)cc3)c12,train,4
Nc1ncnc2[nH]nc(Cc3cccc4ccccc34)c12,val,1
Nc1ncnc2[nH]nc(Nc3ccc(F)cc3)c12,train,14
Nc1ncnc2c(C3OC(CO)C(O)C3O)[nH]nc12,train,4
Nc1ncnc2c1C(=O)N(c1ccc(C3CCC(CC(=O)O)CC3)cc1)CCO2,val,10
Nc1ncnc2c1[nH]c(=O)n2C1CC(O)C(CO)O1,test,4
Nc1ncnc2c1[nH]c(=S)n2C1OC(CO)C(O)C1O,train,5
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1,train,6
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCC1,val,4
Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCNC1,test,11
Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCC2)C1,train,5
Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2C1CC(CN2CCCC2)C1,train,6
Nc1ncnc2c1c(-c1cnc3[nH]ccc3c1)nn2C1CCCC1,train,5
Nc1ncnc2c1c(-c1cnc3ccccc3c1)nn2CC1CCNCC1,train,1
Nc1ncnc2c1c(COc1cccc(Cl)c1)nn2C1CCOCC1,train,6
Nc1ncnc2c1c(Cc1cccc3ccccc13)nn2CC1CCNCC1,train,1
Nc1ncnc2c1c(I)cn2C1CC(O)C(CO)O1,train,13
Nc1ncnc2c1c(I)cn2C1OC(CO)C(O)C1O,train,8
Nc1ncnc2c1ccn2C1OC(C(O)c2ccccc2)C(O)C1O,train,13
Nc1ncnc2c1ccn2C1OC(CO)C(O)C1O,train,17
Nc1ncnc2c1cnn2-c1ccccc1,train,1
Nc1ncnc2c1nc(Br)n2C1OC(CO)C(O)C1O,train,5
Nc1ncnc2c1nc(Br)n2C1OC2COP(=O)(O)OC2C1O,test,8
Nc1ncnc2c1nc(Cl)n2C1OC(CO)C(O)C1O,train,1
Nc1ncnc2c1ncn2C(C=O)OC(C=O)CO,train,5
Nc1ncnc2c1ncn2C1CC(O)C(CO)O1,train,56
Nc1ncnc2c1ncn2C1CC(O)C(COP(=O)(O)O)O1,train,61
Nc1ncnc2c1ncn2C1CC(O)C(COP(=O)(O)OP(=O)(O)O)O1,test,5
Nc1ncnc2c1ncn2C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,train,9
Nc1ncnc2c1ncn2C1CC2OP(=O)(O)OCC2O1,val,17
Nc1ncnc2c1ncn2C1CCC(CO)O1,train,3
Nc1ncnc2c1ncn2C1CCCO1,train,3
Nc1ncnc2c1ncn2C1OC(C(=O)N2CCN(CC(=O)Nc3cccc4c3CNC4=O)CC2)C(O)C1O,train,14
Nc1ncnc2c1ncn2C1OC(CI)C(O)C1O,train,5
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,train,115
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1OP(=O)(O)O,train,1
Nc1ncnc2c1ncn2C1OC(CO)C(OP(=O)(O)O)C1O,val,13
Nc1ncnc2c1ncn2C1OC(CO)C2OP(=O)(O)OC21,train,21
Nc1ncnc2c1ncn2C1OC(CO)CC1O,train,38
Nc1ncnc2c1ncn2C1OC(COC(=O)c2ccc[nH]2)C(O)C1O,train,1
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,train,68
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(OP(=O)(O)O)C1O,train,19
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)O)C(O)C1O,train,41
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OC2OC(CO)C(O)C(O)C2O)C(O)C1O,train,23
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC(=O)C(O)C(O)CO)C(O)C1O,train,8
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OCC2OC(O)C(O)C2O)C(O)C1O,val,20
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O,test,14
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)([O-])OCC2OC([n+]3cccc(C(=O)O)c3)C(O)C2O)C(O)C1OP(=O)(O)O,val,1
Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)C(N)CC(=O)O)C(O)C1O,train,4
Nc1ncnc2c1ncn2C1OC(COS(=O)(=O)NC(=O)c2ccccc2O)C(O)C1O,train,1
Nc1ncnc2c1ncn2C1OC(CSCCC(N)C(=O)O)C(O)C1O,train,60
Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1O,train,85
Nc1ncnc2c1ncn2CC(O)C(O)C(=O)O,test,1
Nc1ncnc2c1ncn2CCC(=O)O,train,1
Nc1ncnc2c1ncn2CCOCP(=O)(O)O,train,11
Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl,train,4
Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)cc(-c3cccc(Br)c3)c12,train,5
Nc1nn2cc(F)cnc2c1C(=O)Nc1cncc(F)c1N1CCC(C(=O)N2CCN(C3COC3)CC2)CC1,train,6
Nc1nnc(-c2ccc([N+](=O)[O-])o2)o1,train,12
Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,train,39
Nc1nnc(-c2ccccc2O)cc1N1CCNCC1,test,4
Nc1nnc(CC(=O)NN=Cc2ccccc2OCc2ccccc2F)s1,train,10
Nc1nnc(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)s1,train,21
Nc1nnc(CNC2CC2c2ccc(OCc3ccccc3)cc2)o1,train,5
Nc1nnc(CSCc2ccc(Cl)cc2Cl)s1,train,5
Nc1nnc(SCC(=O)Nc2nnc(C(F)(F)F)s2)s1,train,9
Nc1nnc(SCc2ccccc2CSc2nnc(N)s2)s1,train,12
Nc1nnc(Sc2ncc([N+](=O)[O-])s2)s1,train,8
Nc1nnnn1N=Cc1cccc(I)c1,train,5
Nc1nnnn1NCc1ccc(-c2ccc(F)c(Cl)c2)o1,train,9
Nc1nonc1C(=NO)Nc1ccc(F)c(Br)c1,train,7
Nc1nonc1C(=NO)Nc1ccc(F)c(Cl)c1,train,5
Nc1nonc1C(=O)NN=Cc1c2ccccc2cc2ccccc12,train,7
Nn1c(=O)[nH]c2ccccc2c1=O,train,1
Nn1c(COc2ccccc2)nnc1SCC(=O)c1ccc2c(c1)CCCC2,train,11
Nn1c(SCC(=O)N(C2CCCCC2)C2CCCCC2)nnc1-c1ccc(Cl)cc1,train,17
Nn1c(SCC(=O)NC(=O)NCc2ccccc2)nc2sc3c(c2c1=O)CCCC3,train,4
Nn1cnc2scc(-c3ccc(Cc4ccccc4)cc3)c2c1=O,train,2
Nn1cnnc1,train,6
Nn1nnc2ccccc21,train,5
O=C(C#Cc1ccccc1)NCCOc1ccccc1Cc1ccccc1,val,4
O=C(C(CO)Nc1ccc([N+](=O)[O-])c2nonc12)C(O)C(O)CO,train,6
O=C(C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1)N1CCCCC1,train,3
O=C(C(Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)N1CCCC1,val,18
O=C(C(O)C(O)CO)C(O)C(O)CO,train,1
O=C(C(O)C(O)CO)C(O)C(O)COP(=O)(O)O,val,1
O=C(C(O)CO)C(O)C(O)CO,train,45
O=C(C(O)CO)C(O)C(O)COC1OC(CO)C(O)C(O)C1O,train,15
O=C(C(O)CO)C(O)C(O)COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,11
O=C(C(O)CO)C(O)C(O)COP(=O)(O)O,train,32
O=C(C(O)CO)C(O)CO,test,52
O=C(C(O)CO)C(O)COP(=O)(O)O,train,12
O=C(C(O)CO)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,train,25
O=C(C(O)CO)C(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1O)C(O)CO,train,1
O=C(C(O)CO)C(OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CO,train,22
O=C(C(O)COP(=O)(O)O)C(O)C(O)COP(=O)(O)O,train,4
O=C(C(O)COP(=O)(O)O)C(O)COP(=O)(O)O,train,5
O=C(C(c1ccc(Cl)cc1)c1cccnc1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1,train,1
O=C(C(c1ccccc1)c1ccccc1)N1CCN(CC(O)COc2cccc3ncccc23)CC1,val,4
O=C(C(c1ccccc1)c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,train,2
O=C(C(c1ccccc1)c1ccccc1)N1CCc2[nH]c3ccccc3c2C1,train,5
O=C(C1=C(N2CCCC2)CCc2ccccc21)c1ccccc1Cl,train,3
O=C(C1=C(c2ccccc2)SCCO1)N(Cc1cccc2ccccc12)c1ccccn1,train,4
O=C(C1=C2c3ccccc3S(=O)(=O)N2CC1)N1CCOCC1,train,5
O=C(C1=NN(c2ccccc2)C2(SCC(=O)N2c2ccccc2)S1)c1cccs1,train,3
O=C(C1CC1(c1ccccc1)c1ccccc1)N1CCc2ccccc2C1,train,3
O=C(C1CC1)N1CCC(Cc2n[nH]c(=O)n2-c2ccc(-c3ccc4occc4c3)cc2)C1,train,4
O=C(C1CC1)N1CCN(c2nc(NC3CCCC3)c3ccccc3n2)CC1,train,7
O=C(C1CC2CCC1C2)N1CCN(C(=O)C2CC3CCC2C3)CC1,test,5
O=C(C1CCC(F)(F)CC1)N1CC(n2cnc3ccccc32)C1,train,6
O=C(C1CCC1)N1CCC(c2cnn(-c3ccccc3)c2)CC1,train,5
O=C(C1CCCC1)N(Cc1cccnc1)c1nc2ccc(F)cc2s1,train,5
O=C(C1CCCC1)N1CCN(C(=O)C2CC2c2ccc3c(c2)OCO3)CC1,train,5
O=C(C1CCCC1)N1CCN=C1SCc1c(F)cccc1Cl,train,5
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,train,46
O=C(C1CCCN(c2ccc3[nH]c(C4(n5cc(Cl)cn5)CC4)nc3n2)C1)N1CCCC1,train,8
O=C(C1CCCN(c2ccnc3ccccc23)C1)N1CCSCC1,train,4
O=C(C1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)N1CCCc2ccccc21,train,4
O=C(C1CCCO1)N1N=C(c2ccco2)CC1c1ccc(Br)cc1,train,5
O=C(C1CCCc2ccccc21)N1CC(Cn2cc(Br)cn2)C1,train,5
O=C(C1CCN(Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1)N1CCN(c2ccccc2)CC1,val,5
O=C(C1CCN(S(=O)(=O)c2cccc3nonc23)CC1)N1CCc2ccccc2C1,test,6
O=C(C1CCN(c2cc(-n3cccc3)ncn2)CC1)N1CCc2ccccc2C1,train,1
O=C(C1CCN(c2cncnc2N2CCCCC2)CC1)N1CCC(N2CCCCC2)CC1,train,4
O=C(C1CCN(c2nc3ccc(-c4cccnc4)nc3s2)CC1)N1CCCCC1,train,7
O=C(C1CCN(c2nnc(-n3cccc3)s2)CC1)N1CCC(Cc2ccccc2)CC1,train,1
O=C(C1CCN(c2nnnn2-c2ccccc2)CC1)N1CCc2ccccc2C1,train,1
O=C(C1CCOCC1)N1CCCCC(c2ccc(F)cc2)C1,train,5
O=C(C1CCc2ccccc2O1)N1CCC(COc2ccc(C3CC3)nn2)CC1,train,6
O=C(C1CN(c2nnc(C3CC3)s2)CCO1)N1CCSCC1,train,5
O=C(C1OC1C=Cc1ccc2c(c1)OCO2)N1CCCCC1,train,6
O=C(C=CC1=CC(=O)C(=O)C=C1)OC1CC(O)(C(=O)O)CC(O)C1O,train,1
O=C(C=CC=CCCCCCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1,train,8
O=C(C=CC=Cc1ccc(O)cc1)Nc1ccc(O)cc1C(=O)O,train,1
O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCC1,train,1
O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1,train,96
O=C(C=CC=Cc1ccccc1)C=CC=Cc1ccccc1,test,2
O=C(C=CCCCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1,test,10
O=C(C=CCCc1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1,train,20
O=C(C=CCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1,train,15
O=C(C=CCCc1ccc(O)cc1)CCc1ccc(O)cc1,train,26
O=C(C=CCCc1ccc2c(c1)OCO2)N1CCCCC1,val,19
O=C(C=CCCc1ccccc1)CCc1ccccc1,train,21
O=C(C=CCc1cc(F)c(F)cc1F)N1CCn2c(nnc2C(F)(F)F)C1,train,1
O=C(C=CN1CC2CC1CN2c1ccccn1)c1ccccc1O,val,6
O=C(C=Cc1c(Cl)cccc1Cl)c1ccc2ccccc2c1O,train,4
O=C(C=Cc1c[nH]cn1)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccc[nH]2)C(OP(=O)(O)O)C1O,train,1
O=C(C=Cc1c[nH]cn1)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccccc2)C(OP(=O)(O)O)C1O,train,2
O=C(C=Cc1cc(O)c2oc(-c3ccc(O)c(O)c3)c(C(=O)OC(Cc3ccc(O)c(O)c3)C(=O)O)c2c1)OC(Cc1ccc(O)c(O)c1)C(=O)O,train,14
O=C(C=Cc1ccc(Br)cc1)N1CCN(Cc2ccc(Cl)cc2)CC1,train,5
O=C(C=Cc1ccc(Br)cc1)NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,train,1
O=C(C=Cc1ccc(Br)cc1)c1cccc2ccccc12,train,2
O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2,train,2
O=C(C=Cc1ccc(Cl)c(Cl)c1)c1ccc2ccccc2c1O,train,4
O=C(C=Cc1ccc(Cl)cc1)N1CCC2(CC1)CN(Cc1ccc(Cl)c(Cl)c1)C(=O)O2,train,6
O=C(C=Cc1ccc(Cl)cc1)N1CCCCC1,train,4
O=C(C=Cc1ccc(Cl)cc1)c1cccc2ccccc12,train,2
O=C(C=Cc1ccc(Cl)cc1)c1ccccc1,train,2
O=C(C=Cc1ccc(Cl)cc1Cl)c1ccc(Br)cc1,train,4
O=C(C=Cc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1,train,2
O=C(C=Cc1ccc(Cl)cc1Cl)c1cccc2ccccc12,train,2
O=C(C=Cc1ccc(N2CCOCC2)cc1)c1ccccc1,train,2
O=C(C=Cc1ccc(NC(=O)c2cc(N3C(=O)c4ccccc4C3=O)cc(N3C(=O)c4ccccc4C3=O)c2)cc1)c1ccccc1,train,2
O=C(C=Cc1ccc(NC(=O)c2cc(NC(=O)C(c3ccccc3)c3ccccc3)cc(NC(=O)C(c3ccccc3)c3ccccc3)c2)cc1)c1ccccc1,train,11
O=C(C=Cc1ccc(O)c(O)c1)NC(=O)c1ccccc1O,train,2
O=C(C=Cc1ccc(O)c(O)c1)NCCCCN(CCCNC(=O)C=Cc1ccc(O)cc1)C(=O)C=Cc1ccc(O)c(O)c1,train,1
O=C(C=Cc1ccc(O)c(O)c1)OC(C(=O)O)C(O)(Cc1ccc(O)c(O)c1)C(=O)O,train,12
O=C(C=Cc1ccc(O)c(O)c1)OC(C(=O)O)C(O)C(=O)O,test,5
O=C(C=Cc1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O,val,48
O=C(C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O,train,190
O=C(C=Cc1ccc(O)c(O)c1)OC1(C(=O)O)CC(O)C(O)C(O)C1,train,13
O=C(C=Cc1ccc(O)c(O)c1)OC1C(CO)OC(OCCc2ccc(O)c(O)c2)C(O)C1O,train,23
O=C(C=Cc1ccc(O)c(O)c1)OC1C(CO)OC(OCCc2ccc(O)c(O)c2)C(O)C1OC1OC(CO)C(O)C(O)C1O,train,32
O=C(C=Cc1ccc(O)c(O)c1)OC1C(COC2OCC(O)C(O)C2O)OC(OCCc2ccc(O)c(O)c2)C(O)C1O,train,13
O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)C(CO)OC(OC2CCCCC2O)C1O,test,14
O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)C=C(C(=O)O)OC1C(O)CO,train,12
O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)C=CC(OC2OC(CO)C(O)C(O)C2O)C1O,train,22
O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)CC(O)(C(=O)O)CC1O,val,79
O=C(C=Cc1ccc(O)c(O)c1)OC1C(O)CC(OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)CC1O,train,3
O=C(C=Cc1ccc(O)c(O)c1)OC1C(OC2CCCCC2O)OC(CO)C(O)C1O,train,12
O=C(C=Cc1ccc(O)c(O)c1)OC1C2C=COC(OC3OC(CO)C(O)C(O)C3O)C2C2(CO)OC12,test,10
O=C(C=Cc1ccc(O)c(O)c1)OC1C=C(C(=O)O)OC(C(=O)O)C1O,train,11
O=C(C=Cc1ccc(O)c(O)c1)OC1C=C(C(=O)O)OC(C(=O)O)C1OC(=O)C=Cc1ccc(O)c(O)c1,val,10
O=C(C=Cc1ccc(O)c(O)c1)OC1CC(C(=O)O)=CC(O)C1O,train,2
O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O,train,241
O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1OC(=O)C=Cc1ccc(O)c(O)c1,train,186
O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(OC(=O)C=Cc2ccc(O)c(O)c2)C1O,train,115
O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(OC(=O)C=Cc2ccc(O)c(O)c2)C1OC(=O)C=Cc1ccc(O)c(O)c1,test,12
O=C(C=Cc1ccc(O)c(O)c1)OC1CC(OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)CC(O)C1O,train,191
O=C(C=Cc1ccc(O)c(O)c1)OC1CC(OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)CC(OC(=O)C=Cc2ccc(O)c(O)c2)C1O,train,14
O=C(C=Cc1ccc(O)c(O)c1)OC1CC2(O)CC(OC2=O)C1OC(=O)C=Cc1ccc(O)c(O)c1,train,1
O=C(C=Cc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,train,1
O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(OC2CCCCC2O)C(O)C(O)C1O,train,17
O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(OCCc2ccc(O)c(O)c2)C(O)C(O)C1O,val,38
O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O,train,3
O=C(C=Cc1ccc(O)c(O)c1)OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O,val,25
O=C(C=Cc1ccc(O)c(O)c1)OCCc1ccccc1,test,15
O=C(C=Cc1ccc(O)c(O)c1)OCc1ccccc1OC1OC(CO)C(O)C(O)C1O,train,13
O=C(C=Cc1ccc(O)c(O)c1)c1c(O)cc(O)cc1O,train,2
O=C(C=Cc1ccc(O)c(O)c1)c1ccc(O)c(O)c1O,test,5
O=C(C=Cc1ccc(O)c(O)c1)c1ccc(O)cc1O,test,5
O=C(C=Cc1ccc(O)c(O)c1)c1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1O,train,36
O=C(C=Cc1ccc(O)c(O)c1C=Cc1ccc(O)c(O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O,test,51
O=C(C=Cc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1)OC(Cc1ccc(O)c(O)c1)C(=O)O,test,18
O=C(C=Cc1ccc(O)c2c1C(C(=O)O)C(c1ccc(O)c(O)c1)O2)OC(Cc1ccc(O)c(O)c1)C(=O)O,train,47
O=C(C=Cc1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)O)C(c1ccc(O)c(O)c1)O2)OC(Cc1ccc(O)c(O)c1)C(=O)O,train,101
O=C(C=Cc1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)OC(Cc1ccc(O)c(O)c1)C(=O)O,train,41
O=C(C=Cc1ccc(O)cc1)C(C(=O)C=Cc1ccc(O)cc1)C(=O)Nc1ccccc1,train,5
O=C(C=Cc1ccc(O)cc1)C1C(=O)C(C2OC(CO)C(O)C(O)C2O)C(=O)C(O)(C2OC(CO)C(O)C(O)C2O)C1=O,test,9
O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1,train,39
O=C(C=Cc1ccc(O)cc1)CCCCc1ccc(O)cc1,train,11
O=C(C=Cc1ccc(O)cc1)NCC(O)c1ccc(O)cc1,val,9
O=C(C=Cc1ccc(O)cc1)NCCCCN(CCCNC(=O)C=Cc1ccc(O)cc1)C(=O)C=Cc1ccc(O)cc1,val,3
O=C(C=Cc1ccc(O)cc1)NCCCCNC(=O)C=Cc1ccc(O)cc1,train,16
O=C(C=Cc1ccc(O)cc1)NCCCCNCCCNC(=O)C=Cc1ccc(O)cc1,train,4
O=C(C=Cc1ccc(O)cc1)NCCCN(CCCCN(CCCNC(=O)C=Cc1ccc(O)cc1)C(=O)C=Cc1ccc(O)cc1)C(=O)C=Cc1ccc(O)cc1,train,56
O=C(C=Cc1ccc(O)cc1)NCCc1ccc(O)cc1,val,63
O=C(C=Cc1ccc(O)cc1)Nc1ccc(O)cc1C(=O)O,train,7
O=C(C=Cc1ccc(O)cc1)Nc1ccccc1C(=O)O,test,38
O=C(C=Cc1ccc(O)cc1)OC(C(=O)O)C(O)C(O)C(O)C(=O)O,train,6
O=C(C=Cc1ccc(O)cc1)OC1C(O)C(CO)OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)CC3=O)C1O,test,7
O=C(C=Cc1ccc(O)cc1)OC1C(O)CC(O)(C(=O)O)CC1O,train,8
O=C(C=Cc1ccc(O)cc1)OC1C(OC2C(Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3)OC(C(=O)O)C(O)C2O)OC(C(=O)O)C(O)C1O,train,10
O=C(C=Cc1ccc(O)cc1)OC1C(OC2CCCCC2O)OC(CO)C(O)C1O,train,15
O=C(C=Cc1ccc(O)cc1)OC1C(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)OC(CO)C(O)C1O,train,13
O=C(C=Cc1ccc(O)cc1)OC1C(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)OC(CO)C(O)C1O,train,11
O=C(C=Cc1ccc(O)cc1)OC1C(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)CC3=O)OC(CO)C(O)C1O,train,5
O=C(C=Cc1ccc(O)cc1)OC1C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)OC(CO)C(O)C1O,val,53
O=C(C=Cc1ccc(O)cc1)OC1C(c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)OC(CO)C(O)C1O,train,56
O=C(C=Cc1ccc(O)cc1)OC1C2C=COC(OC3OC(CO)C(O)C(O)C3O)C2C2(CO)OC12,train,12
O=C(C=Cc1ccc(O)cc1)OC1CC(O)(C(=O)O)CC(O)C1O,train,25
O=C(C=Cc1ccc(O)cc1)OC1OC(CO)C(O)C(O)C1O,val,3
O=C(C=Cc1ccc(O)cc1)OCC1(O)C=CC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C21,train,31
O=C(C=Cc1ccc(O)cc1)OCC12OC1C(O)C1C=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,30
O=C(C=Cc1ccc(O)cc1)OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12,val,11
O=C(C=Cc1ccc(O)cc1)OCC1=CC2OC(=O)C3=COC(OC4OC(CO)C(O)C(O)C4O)C1C32,train,11
O=C(C=Cc1ccc(O)cc1)OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O,train,18
O=C(C=Cc1ccc(O)cc1)OCC1OC(OC(=Cc2ccccc2)C(=O)O)C(O)C(O)C1O,train,24
O=C(C=Cc1ccc(O)cc1)OCC1OC(OC(=O)C=Cc2ccc(O)cc2)C(O)C(O)C1O,train,9
O=C(C=Cc1ccc(O)cc1)OCC1OC(OC(=O)C=Cc2ccccc2)C(O)C(O)C1O,train,25
O=C(C=Cc1ccc(O)cc1)OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O,train,18
O=C(C=Cc1ccc(O)cc1)OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)C=Cc2ccc(O)cc2)C(O)C1O,train,16
O=C(C=Cc1ccc(O)cc1)OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O,train,17
O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O,train,17
O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2(CO)OC(CO)C(OC(=O)C=Cc3ccc(O)cc3)C2O)C(OC(=O)C=Cc2ccc(O)cc2)C(O)C1O,train,23
O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2C(c3c(O)cc4oc(-c5ccc(O)c(O)c5)cc(=O)c4c3O)OC(CO)C(O)C2O)C(O)C(O)C1O,val,3
O=C(C=Cc1ccc(O)cc1)OCC1OC(OC2C(c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)OC(CO)C(O)C2O)C(O)C(O)C1O,train,1
O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O,test,127
O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2c(O)cc3oc4cc(O)c(O)cc4c(=O)c3c2O)C(O)C(O)C1O,train,1
O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)C(OC(=O)C=Cc2ccc(O)cc2)C(O)C1O,train,3
O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2cc3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)C(OC2OCC(O)C(O)C2O)C(O)C1O,train,2
O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2ccc(C(=O)C=Cc3ccc(O)c(O)c3)c(O)c2O)C(O)C(O)C1O,train,3
O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2ccc(C(=O)C=Cc3ccc(O)cc3)c(O)c2O)C(O)C(O)C1O,train,22
O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2ccc(C=CC(=O)c3ccc(O)cc3O)cc2)C(O)C(O)C1O,train,32
O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2ccc3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2O)C(O)C(O)C1O,train,37
O=C(C=Cc1ccc(O)cc1)OCC1OC(Oc2ccc3c(c2O)OC(c2ccc(O)c(O)c2)CC3=O)C(O)C(O)C1O,train,2
O=C(C=Cc1ccc(O)cc1)Oc1cc(O)c2c(=O)c(OC3OC(CO)C(O)C(O)C3O)c(-c3ccc(O)cc3)oc2c1,train,1
O=C(C=Cc1ccc(O)cc1)c1c(O)cc(O)cc1O,train,10
O=C(C=Cc1ccc(O)cc1)c1cc(O)ccc1O,val,7
O=C(C=Cc1ccc(O)cc1)c1ccc(O)cc1O,train,128
O=C(C=Cc1ccc(O)cc1)c1ccccc1,train,43
O=C(C=Cc1ccc(O)cc1)c1ccccc1O,train,15
O=C(C=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)c1ccc(O)cc1O,val,96
O=C(C=Cc1ccc(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)cc1)c1ccc(O)cc1O,train,62
O=C(C=Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)c1ccccc1,train,5
O=C(C=Cc1ccc([N+](=O)[O-])cc1)NCc1ccc2c(c1)OCO2,train,5
O=C(C=Cc1ccc2c(c1)OCO2)N(C(=O)NCc1ccco1)c1ccccc1,train,7
O=C(C=Cc1ccc2c(c1)OCO2)NCCSCc1cccc(Cl)c1,train,7
O=C(C=Cc1ccc2c(c1)OCO2)NCc1ccc(Cl)cc1,train,7
O=C(C=Cc1ccc2c(c1)OCO2)c1ccc2c(c1)OCCO2,train,4
O=C(C=Cc1ccc2ccc(C(F)(F)F)cc2n1)c1ccncc1,train,6
O=C(C=Cc1ccc2ccccc2c1)c1cccnc1,train,5
O=C(C=Cc1ccc2ccccc2n1)c1ccncc1,train,5
O=C(C=Cc1cccc(Cl)c1)c1ccc(-c2ccccc2)cc1,val,2
O=C(C=Cc1cccc(Cl)c1)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1,train,6
O=C(C=Cc1cccc(NC(=O)c2ccc(Br)cc2)c1)c1cccc(NC(=O)c2ccc(Br)cc2)c1,train,4
O=C(C=Cc1cccc(O)c1)c1ccccc1O,train,8
O=C(C=Cc1cccc([N+](=O)[O-])c1)c1ccc2c(c1)OCO2,val,2
O=C(C=Cc1ccccc1)CC(O)CCc1ccccc1,val,7
O=C(C=Cc1ccccc1)NC(=S)N1CC2CC(C1)c1cccc(=O)n1C2,train,1
O=C(C=Cc1ccccc1)NC(NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl,train,9
O=C(C=Cc1ccccc1)NC(NC(=S)Nc1cccc2cccnc12)C(Cl)(Cl)Cl,test,6
O=C(C=Cc1ccccc1)NCCc1ccccc1,train,9
O=C(C=Cc1ccccc1)OC1C(CO)OC(CO)(OC2OC(CO)C(O)C(O)C2O)C1O,train,29
O=C(C=Cc1ccccc1)OC1C(O)C(CO)OC(Oc2ccc(COC(=O)C(O)(CC(=O)OCc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3)Cc3ccccc3)cc2)C1O,train,1
O=C(C=Cc1ccccc1)OC1C(O)C(CO)OC(Oc2ccc(COC(=O)CC(O)(Cc3ccccc3)C(=O)O)cc2)C1O,train,1
O=C(C=Cc1ccccc1)OC1C2C=COC(OC3OC(CO)C(O)C(O)C3O)C2C2(CO)OC12,train,58
O=C(C=Cc1ccccc1)OC1OC(CO)C(O)C(O)C1O,train,23
O=C(C=Cc1ccccc1)OCC12OC1C(O)C1(O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,1
O=C(C=Cc1ccccc1)OCC12OC1C(O)C1C=COC(OC3OC(CO)C(O)C(O)C3O)C12,val,24
O=C(C=Cc1ccccc1)OCC1=CCC2C(C(=O)O)=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,34
O=C(C=Cc1ccccc1)OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O,train,34
O=C(C=Cc1ccccc1)OCC1OC(OC2OC=CC3C(O)C4OC4(CO)C23)C(O)C(O)C1O,train,4
O=C(C=Cc1ccccc1)OCC=C1C(OC2OC(CO)C(O)C(O)C2O)OC=C(C(=O)OCCc2ccc(O)c(O)c2)C1CC(=O)OCCc1ccc(O)c(O)c1,train,13
O=C(C=Cc1ccccc1)OCCN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1Cl,train,4
O=C(C=Cc1ccccc1)OCc1ccccc1,train,2
O=C(C=Cc1ccccc1)c1cc(Br)cc(Cl)c1O,test,4
O=C(C=Cc1ccccc1)c1cc(Cl)cc(Br)c1O,val,4
O=C(C=Cc1ccccc1)c1cc(O)ccc1O,train,11
O=C(C=Cc1ccccc1)c1ccc(O)c(O)c1O,train,4
O=C(C=Cc1ccccc1)c1ccc(O)cc1,test,21
O=C(C=Cc1ccccc1)c1ccc(O)cc1O,train,26
O=C(C=Cc1ccccc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1O,train,3
O=C(C=Cc1ccccc1)c1ccc([N+](=O)[O-])cc1,test,2
O=C(C=Cc1ccccc1)c1ccc2c(c1)OCCCCO2,train,4
O=C(C=Cc1ccccc1)c1ccccc1,test,15
O=C(C=Cc1ccccc1)c1ccccc1O,train,10
O=C(C=Cc1ccccc1F)c1ccc(Cl)cc1,train,2
O=C(C=Cc1ccccc1O)C=Cc1ccccc1O,train,4
O=C(C=Cc1ccccc1O)OC1OC(CO)C(O)C(O)C1O,train,4
O=C(C=Cc1ccccc1O)c1cc(O)ccc1O,train,4
O=C(C=Cc1ccccc1O)c1ccc(O)cc1O,train,9
O=C(C=Cc1ccccc1O)c1ccccc1,train,13
O=C(C=Cc1ccccc1O)c1ccccc1O,train,3
O=C(C=Cc1cccnc1)NCCCCC1CCN(C(=O)c2ccccc2)CC1,train,10
O=C(C=Cc1cccnc1)c1ccncc1,val,4
O=C(C=Cc1cccs1)c1ccc2c(c1)OCO2,val,2
O=C(C=Cc1cncc(F)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O,train,11
O=C(CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F,train,31
O=C(CC(=O)OCc1ccccc1)OCc1ccccc1,train,1
O=C(CC(C(=O)O)N1CCOCC1)Nc1ccc(F)cc1F,train,10
O=C(CC(C(=O)O)c1c[nH]c2ccccc12)c1ccc(F)cc1F,val,4
O=C(CC(C(=O)OC1CCCCC1)S(=O)(=O)O)OC1CCCCC1,train,4
O=C(CC(C(F)F)n1ccc(F)n1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1,train,20
O=C(CC(Cc1cc(F)c(F)cc1F)=NO)N1CCn2c(nnc2C(F)(F)F)C1,train,1
O=C(CC(Cc1cc(F)c(F)cc1F)NS(=O)(=O)O)N1CCn2c(nnc2C(F)(F)F)C1,train,26
O=C(CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1,train,10
O=C(CC(NC(=O)OCc1ccccc1)C(=O)O)OCc1ccccc1,train,4
O=C(CC(Nc1ccc(I)cc1)c1ccccc1)c1ccc2c(c1)OCO2,train,6
O=C(CC(O)(CC(=O)NCCCCNCCCNC(=O)c1ccc(O)c(O)c1)C(=O)O)NCCCCNCCCNC(=O)c1ccc(O)c(O)c1,train,1
O=C(CC(O)(CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)C(=O)O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,87
O=C(CC(O)(CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,22
O=C(CC(O)CCc1ccccc1)c1ccc(O)cc1,train,1
O=C(CC(O)CCc1ccccc1)c1ccccc1,val,18
O=C(CC(c1cccc2ccccc12)n1cccc1)NCCS(=O)(=O)N1CCSCC1,train,16
O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,train,3
O=C(CC(c1ccccc1)c1ccccc1)NCCc1c[nH]c2ccccc12,train,14
O=C(CC(c1ccccc1)c1ccccc1)Nc1nc2ccccc2s1,train,8
O=C(CC(c1ccsc1)n1cccc1)NCCc1nc(-c2ccccn2)no1,train,10
O=C(CC(c1ccsc1)n1cnnn1)Nc1ccc(Cl)cn1,train,9
O=C(CC1(Cn2cccc2)CCCCC1)Nc1ccc2c(c1)OCC(=O)N2,val,14
O=C(CC1(Cn2cnnn2)CCCCC1)NCCCc1nnc2ccccn12,train,16
O=C(CC1(Cn2cnnn2)CCCCC1)NCCc1c[nH]c2ccc(Cl)cc12,train,15
O=C(CC1(O)C(=O)N(Cc2ccccc2F)c2ccccc21)c1ccc2c(c1)OCO2,train,3
O=C(CC1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccc(C2CC2)cc1,train,6
O=C(CC1(O)C(=O)Nc2ccccc21)CC1(O)C(=O)Nc2ccccc21,train,10
O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1,val,5
O=C(CC1(n2cccc2)CCCCC1)N1CCN(Cc2cccnc2)CC1,train,4
O=C(CC1(n2cccc2)CCOCC1)Nc1n[nH]c(CCC2CCCC2)n1,train,10
O=C(CC1(n2cccc2)CCSCC1)NC(c1ccccc1)c1nc2ccccc2[nH]1,train,20
O=C(CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)C1=CCO)OCCc1ccc(O)c(O)c1,val,12
O=C(CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)C1=CCO)OCCc1ccc(O)cc1,train,9
O=C(CC1C(C(=O)OCCc2ccc(O)c(O)c2)=COC(OC2OC(CO)C(O)C(O)C2O)C1=CCO)OCCc1ccc(O)c(O)c1,train,18
O=C(CC1C(C(=O)OCCc2ccc(O)c(O)c2)=COC2COC(O)C21)OCCc1ccc(O)c(O)c1,test,18
O=C(CC1CC(c2ccc(F)cc2F)=NO1)N1CCOCC1,train,5
O=C(CC1CC1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,train,1
O=C(CC1CC1)N1CCC(n2nnc3ccsc3c2=O)CC1,train,5
O=C(CC1CCCC1)N(CCc1cccs1)Cc1ccoc1,train,4
O=C(CC1CCCC1)N1CC(c2nc(-c3ncccn3)no2)C1,test,4
O=C(CC1CCCC1)NCCn1ncc2c(=O)n(Cc3cccc(Cl)c3)cnc21,train,7
O=C(CC1CCCC1)Nc1c(C(=O)Nc2ccc3c(c2)OCO3)oc2ccccc12,train,10
O=C(CC1CCCCC1)N1CCCSCC1CN1CCOCC1,val,5
O=C(CC1CCCCN1S(=O)(=O)c1ccc(F)cc1)NCc1cccnc1,train,10
O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1,train,5
O=C(CC1CCS(=O)(=O)C1)NC(Cc1c[nH]c2ccccc12)C(=O)O,test,10
O=C(CC1CSc2nc3c(c(=O)n21)CCCC3)N1CCOCC1,train,5
O=C(CC1NC(=O)c2ccccc2NC1=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12,train,10
O=C(CC1NC(=O)c2ccccc2NC1=O)NCc1c(F)cccc1F,train,30
O=C(CC1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(CCc2c[nH]c3ccccc23)n1,val,10
O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,test,18
O=C(CC1NCCCC1O)Cn1cnc2ccccc2c1=O,train,25
O=C(CC1Nc2cccc3cccc(c23)NC1=O)Nc1ccc(OC(F)F)cc1,train,11
O=C(CC=Nc1cccc([N+](=O)[O-])c1)c1ccccc1,train,10
O=C(CCC(=O)N1CC(c2nc(-c3cnccn3)no2)C1)c1ccccc1,train,4
O=C(CCC(=O)N1CCCC1c1nc2ccccc2s1)NCCc1c[nH]c2ccccc12,train,14
O=C(CCC(=O)NN=Cc1ccc(Br)s1)NCc1ccccc1,train,10
O=C(CCC(=O)NN=Cc1ccc[nH]1)NN=Cc1ccc[nH]1,val,10
O=C(CCC(=O)Nc1noc2ccccc12)NCCc1ccc(Cl)cc1,train,11
O=C(CCC(=O)c1ccc2c(c1)OCCO2)c1ccccc1,val,5
O=C(CCC(F)(F)F)N1CCCC(COc2ccncc2)C1,train,4
O=C(CCC(F)(F)F)NCC(O)c1ccc(-c2ccsc2)s1,train,11
O=C(CCC(F)(F)F)NCCN1c2ccccc2N(C2CC2)S1(=O)=O,train,11
O=C(CCC(NC(=O)OCc1ccccc1)C(=O)O)NCCCCC(NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1,test,8
O=C(CCC1CCCC1)N1CCCC(Oc2cnccn2)C1,train,5
O=C(CCC1CCCC1)NCCCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1,train,6
O=C(CCC1CCCCC1)Nc1cccc(-c2nnc(-c3ccco3)o2)c1,train,1
O=C(CCC1NC(=O)c2ccccc2NC1=O)NCC(c1ccc(F)cc1)c1c[nH]c2ccccc12,train,10
O=C(CCC1NC(=O)c2ccccc2NC1=O)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,10
O=C(CCCC=CCC1C(O)CC(O)C1CCC(O)CCc1ccccc1)OCCCCO[N+](=O)[O-],train,6
O=C(CCCCC(=O)N(CCO)CCO)N(CCO)CCO,train,6
O=C(CCCCC(=O)OCCCCO)OCCCCO,train,4
O=C(CCCCC1SCC2NC(=O)NC21)NCCCCCC(=O)On1c(O)cc(S(=O)(=O)O)c1O,test,5
O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCOCCOCCC(=O)NCCC(=O)N1Cc2ccccc2C#Cc2ccccc21,train,10
O=C(CCCCC1SCC2NC(=O)NC21)NCCc1ccc(O)cc1,train,10
O=C(CCCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1,train,12
O=C(CCCCCCC(O)=NO)NN=Cc1ccc(N(c2ccccc2)c2ccccc2)cc1,train,10
O=C(CCCCCCC(O)=NO)Nc1ccc(C2OC(CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)CC(c3ccc(CO)cc3)O2)cc1,val,16
O=C(CCCCCCC(O)=NO)Nc1ccc(CNC(=O)OCCOCCOCCOC(=O)NCCOCCOCCCCCCCl)cc1,train,17
O=C(CCCCCCC(O)=NO)Nc1ccc(CNC(C(=O)OC2CCCC2)c2ccccc2)cc1,train,10
O=C(CCCCCCC(O)=NO)Nc1ccccc1,train,16
O=C(CCCCCCC(O)=NO)Nc1cccnc1,test,13
O=C(CCCCCCC=Cc1ccc2c(c1)OCO2)N1CCCCC1,test,7
O=C(CCCCCCCC(=O)NCCO)NCCO,train,21
O=C(CCCCCCCCCN=C=S)CC(=O)NC1CCOC1=O,test,1
O=C(CCCCCCCCc1ccccc1)c1c(O)cc(O)cc1O,train,23
O=C(CCCCCCCCc1cccnc1)N1CCC(C=C(c2ccccc2)c2ccccc2)CC1,train,7
O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)NC(C(=O)O)c1ccccc1,train,1
O=C(CCCCCNC(=O)N1CCn2c1nc1ccccc12)NC(Cc1ccccc1)C(=O)O,train,1
O=C(CCCCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,val,11
O=C(CCCCc1ccc(O)c(O)c1)CCc1ccc(O)c(O)c1,train,19
O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)c(O)c1,train,17
O=C(CCCCc1ccc(O)cc1)CCc1ccc(O)cc1,train,24
O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,train,29
O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,train,6
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,train,44
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,train,1
O=C(CCCN1CCC2(CC1)CC(=O)c1ccsc12)c1ccc(F)cc1,test,5
O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,train,5
O=C(CCCNC(=O)N1CC(=O)Nc2ccccc21)NCc1ccc2c(c1)OCO2,train,19
O=C(CCCNC(=O)c1cnccn1)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,train,10
O=C(CCCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,train,5
O=C(CCCc1ccc(-c2ccccc2F)cc1)Nc1ccc(O)cc1,train,11
O=C(CCCc1ccccc1)NCCCc1cc2ccccc2o1,train,5
O=C(CCCc1ccccc1)OCC(COC(=O)CCCc1ccccc1)OC(=O)CCCc1ccccc1,test,5
O=C(CCCc1nc(-c2ccc(Cl)cc2)no1)Nc1nncs1,train,10
O=C(CCCl)NCc1ccccc1,train,4
O=C(CCCn1c(=O)[nH]c2ccc(Br)cc2c1=O)NCc1cccc(Cl)c1,test,10
O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NC(Cc1ccc(O)cc1)C(=O)O,val,11
O=C(CCCn1c(=O)[nH]c2ccccc2c1=O)NC(Cc1ccccc1)C(=O)O,test,10
O=C(CCCn1cccc1)Nc1nc(-c2cc3cc(O)[nH]c3cc2Cl)cs1,train,10
O=C(CCCn1cnc2ccccc2c1=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,10
O=C(CCCn1cnnn1)Nc1nc2ccc(OC(F)(F)F)cc2s1,train,9
O=C(CCCn1ncn2c(cc3occc32)c1=O)N1CCN(c2ccccn2)CC1,val,6
O=C(CCN1CCCCC1)NNC(=S)NC(=O)c1ccc(Br)cc1,val,9
O=C(CCN1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)c1ccc2[nH]c(=O)oc2c1,val,15
O=C(CCN1Cc2ccccc2C1=O)N1CC2CC(C1)c1cccc(=O)n1C2,val,35
O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)NC1CCCc2ccccc21,train,17
O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,train,14
O=C(CCNc1ccc(Br)cc1)c1ccc2c(c1)OCO2,train,1
O=C(CCNc1ccc(C(=O)N2CCCCC2)cc1)c1cc2ccccc2oc1=O,train,5
O=C(CCNc1ccc(F)c(Cl)c1)c1cc2ccccc2oc1=O,val,6
O=C(CCNc1ccc(F)cc1)c1cc2ccccc2oc1=O,train,4
O=C(CCNc1ccc(Oc2ccc(Cl)cc2)cc1)c1cc2ccccc2oc1=O,test,7
O=C(CCNc1ccc(Oc2ccc(Cl)cc2)cc1)c1ccc2c(c1)OCO2,train,3
O=C(CCNc1ccc2c(c1)oc1ccccc12)c1ccc2c(c1)OCO2,val,1
O=C(CCNc1cccc(Cl)c1)c1cc2ccccc2oc1=O,train,6
O=C(CCNc1cccc(F)c1)c1ccc2c(c1)OCO2,train,1
O=C(CCNc1ccccc1)c1cc2ccccc2oc1=O,train,3
O=C(CCNc1cnc2cnccn12)NCCN1CCc2ccccc2C1,train,15
O=C(CCNc1n[nH]c(=O)[nH]c1=O)NN=Cc1c[nH]c2ccccc12,train,5
O=C(CCNc1n[nH]c(=O)[nH]c1=O)NN=Cc1cccnc1,train,6
O=C(CCNc1ncccn1)NCC(c1ccc(F)cc1)c1c[nH]c2ccccc12,train,10
O=C(CCNc1ncccn1)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,10
O=C(CCNc1ncnc2[nH]cnc12)NC(CO)Cc1ccccc1,val,10
O=C(CCO)c1ccc(O)cc1,train,7
O=C(CCOC1OC(CO)C(O)C(O)C1O)c1ccc(O)cc1,train,32
O=C(CCS(=O)(=O)c1ccccc1)N1CCc2ccccc2C1,train,3
O=C(CCSCCC(=O)NC1CCCC1)NC1CCCC1,train,8
O=C(CCSCCC(=O)Nc1cccc(F)c1)Nc1cccc(F)c1,train,12
O=C(CCSc1nc(=O)c2ccccc2[nH]1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,10
O=C(CCSc1nc2cc(Cl)ccc2o1)N1CCCCC1,train,5
O=C(CC[N+](=O)[O-])OCC1OC(OC(=O)CC[N+](=O)[O-])C(OC(=O)CC[N+](=O)[O-])C(O)C1O,train,17
O=C(CC[N+](=O)[O-])OCC1OC(OC(=O)CC[N+](=O)[O-])C(OC(=O)CC[N+](=O)[O-])C(OC(=O)CC[N+](=O)[O-])C1O,test,2
O=C(CCc1[nH]c(=O)n(CCc2ccccc2)c1O)Nc1ccc2cc[nH]c2c1,train,60
O=C(CCc1c(-c2ccc(Br)cc2)nc2ccccn12)NCc1cccnc1,train,7
O=C(CCc1c[nH]c2ccccc12)N1CCC(O)(c2ccc(Cl)cc2)CC1,val,14
O=C(CCc1c[nH]c2ccccc12)N1CCCN(C2CCN(CC3CC3)C2=O)CC1,train,10
O=C(CCc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,train,11
O=C(CCc1cc(=O)[nH]o1)NC(Cc1ccccc1)C(=O)O,train,5
O=C(CCc1cc(Cl)no1)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1,train,9
O=C(CCc1ccc(F)c(Cl)c1)N1CCC(c2cccs2)S(=O)(=O)CC1,test,13
O=C(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC1OC(CO)C(O)C(O)C1O,train,11
O=C(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC1OCC(O)C(O)C1O,train,15
O=C(CCc1ccc(O)c(O)c1)CC(CCc1ccc(O)c(O)c1)OC1OCC(O)C(O)C1OC(=O)C=Cc1ccc(O)cc1,train,1
O=C(CCc1ccc(O)c(O)c1)CCC(O)Cc1ccc(O)c(O)c1,train,29
O=C(CCc1ccc(O)c(O)c1)N=C(Cc1ccc(O)c(O)c1)C(=O)O,train,65
O=C(CCc1ccc(O)c(O)c1)NCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1,val,1
O=C(CCc1ccc(O)c(O)c1)NCCCNCCCCNCCCNC(=O)CCc1ccc(O)c(O)c1,train,15
O=C(CCc1ccc(O)c(O)c1)c1c(O)cc(O)c(C2OC(CO)C(O)C(O)C2O)c1O,train,7
O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)c(O)c1)OC1OCC(O)C(O)C1O,train,20
O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)OC1OC(CO)C(O)C(O)C1O,train,38
O=C(CCc1ccc(O)cc1)CC(CCc1ccc(O)cc1)OC1OC(COC(=O)C=Cc2ccc(O)cc2)C(O)C(O)C1O,val,28
O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)c(O)c1,train,27
O=C(CCc1ccc(O)cc1)CC(O)CCc1ccc(O)cc1,train,18
O=C(CCc1ccc(O)cc1)N=C(CC[n+]1cccc(C(=O)O)c1)C(=O)O,train,5
O=C(CCc1ccc(O)cc1)N=C(Cc1ccc(O)cc1)C(=O)O,train,29
O=C(CCc1ccc(O)cc1)c1c(O)c(C2OC(CO)C(O)C(O)C2O)c(O)c(C2OC(CO)C(O)C(O)C2O)c1O,train,1
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,train,95
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O,test,144
O=C(CCc1ccc(O)cc1)c1c(O)cc(OC2OC(CO)C(O)C(O)C2O)cc1O,test,26
O=C(CCc1ccc(O)cc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1O,train,9
O=C(CCc1ccc2c(c1)CCO2)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,10
O=C(CCc1cccc(Cl)c1)NCC1COc2ccccc21,val,6
O=C(CCc1cccc(F)c1)NC(CO)C(O)c1ccccc1,train,6
O=C(CCc1ccccc1)CC(O)CCc1ccccc1,train,15
O=C(CCc1ccccc1)N(CCCN1CCOCC1)c1nc2ccccc2s1,test,5
O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1,train,15
O=C(CCc1ccccc1)NCc1nc(C2CCC(F)(F)CC2)no1,train,15
O=C(CCc1ccccc1)NNC(=O)C(c1ccccc1)c1ccccc1,train,10
O=C(CCc1ccccc1)OC1OC(C(=O)O)C(O)C(O)C1O,test,2
O=C(CCc1ccccc1)c1c(O)c(C2OC(CO)C(O)C(O)C2O)c(O)c(C2OC(CO)C(O)C(O)C2O)c1O,train,13
O=C(CCc1ccccc1)c1c(O)cc(O)cc1O,train,14
O=C(CCc1ccccc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O,train,20
O=C(CCc1ccccc1)c1ccccc1,train,1
O=C(CCc1ccccc1F)N1CCN(c2ncc(F)cn2)C(=O)C1,train,5
O=C(CCc1ccccc1F)NC(c1ccsc1)c1cccs1,val,2
O=C(CCc1csc(NC(=O)c2ccc(F)cc2)n1)NC1CCCC1,train,14
O=C(CCc1csc2nc(C3CC3)cn12)NCc1ccccc1F,train,14
O=C(CCc1nc(-c2ccc3cc[nH]c3c2)no1)NC(C(=O)O)c1ccccc1,train,10
O=C(CCc1nc(-c2cccc3[nH]ccc23)no1)NC(C(=O)O)c1ccccc1,train,10
O=C(CCc1nc(-c2ccco2)no1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,10
O=C(CCc1nc(=O)c2ccccc2[nH]1)Nc1n[nH]c(C2CCC2)n1,train,10
O=C(CCl)NC(Cc1c[nH]c2cc(OCc3ccccc3)ccc12)C(=O)O,train,6
O=C(CCl)NCc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,train,10
O=C(CCl)Nc1cccc(N=C2NS(=O)(=O)c3ccccc32)c1,train,10
O=C(CCl)Nc1ccccc1,train,1
O=C(CCl)c1c[nH]c2ccccc12,train,5
O=C(CCn1c(=O)sc2ccccc21)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,10
O=C(CCn1ccc2c(Br)cccc21)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,10
O=C(CCn1ccc2c(Br)cccc21)NC(Cc1ccccc1)C(=O)O,train,10
O=C(CCn1ccc2cc(Br)ccc21)NC(Cc1ccccc1)C(=O)O,train,10
O=C(CCn1ccc2ccc(Br)cc21)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,10
O=C(CCn1ccc2ccc(Br)cc21)NC(Cc1ccccc1)C(=O)O,test,5
O=C(CCn1ccc2ccccc21)N1CCCCC1c1nc2ccccc2[nH]1,val,10
O=C(CCn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,train,17
O=C(CCn1cncn1)N1CCN(S(=O)(=O)N2CCOCC2)CC1,test,5
O=C(CCn1nnc2cc(-c3noc(COc4ccc(F)cc4)n3)ccc21)N1CCCCCC1,train,4
O=C(CF)CNC(=O)C(Cc1ccccc1)NC(=O)c1cccc2ccccc12,train,13
O=C(CN(Cc1ccccc1Cl)S(=O)(=O)c1ccc(Cl)cc1)NN=Cc1ccc(F)cc1,train,5
O=C(CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1)N1CCc2ccccc2C1,val,8
O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21,train,15
O=C(CN1C(=O)C2CCCC2=Nc2ccccc21)NC1CCc2ccccc21,train,5
O=C(CN1C(=O)C2CCCCN2c2ccc(S(=O)(=O)N3CCCC3)cc21)NCC1COCCO1,train,12
O=C(CN1C(=O)SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C1=O)Nc1ccccc1F,train,8
O=C(CN1C(=O)c2ccccc2C1=O)NCC1CCN(CC(F)(F)F)CC1,test,9
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3C12)N1CCN(CCc2ccncc2)CC1,test,49
O=C(CN1C(=O)c2ccccc2N2C(=O)c3ccccc3C12)Nc1cn[nH]c1,train,14
O=C(CN1CC(c2ccccc2)CC1=O)Nc1ccccc1I,train,5
O=C(CN1CCC(CN2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1,train,5
O=C(CN1CCC(N(c2ccncn2)C2CC2)CC1)N1CCCCCC1,train,5
O=C(CN1CCC(O)CC1)Nc1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1,test,5
O=C(CN1CCC(c2nnc(C(F)(F)F)o2)CC1)Nc1cccc(Cl)c1,train,17
O=C(CN1CCC2(CC1)N=C(c1ccc(Br)cc1)C(=O)N2)NCc1ccccc1Cl,train,13
O=C(CN1CCCC1)N1c2ccccc2Sc2ccc(Cl)cc21,train,2
O=C(CN1CCCCC1)N1N=C2c3ccccc3CCC2C1c1cccs1,train,5
O=C(CN1CCCCC1)Nc1cccc2c1C(=O)c1ccccc1-2,train,4
O=C(CN1CCCCC1c1cccnc1)c1ccccc1,test,1
O=C(CN1CCCCC1c1nc(-c2cccc(F)c2)no1)Nc1ccccc1F,test,4
O=C(CN1CCN(C(=O)c2ccco2)CC1)Nc1cc(C(F)(F)F)ccc1Cl,train,5
O=C(CN1CCN(CC(O)C2CC2)CC1)Nc1nccs1,test,5
O=C(CN1CCN(CC(O)c2ccco2)CC1)NCc1ccco1,train,4
O=C(CN1CCN(c2ccc(C3CC3)nn2)CC1)NCc1ccc(F)cc1,train,6
O=C(CN1CCN(c2cccc(Cl)c2)C1=O)NC1CCS(=O)(=O)C1,train,19
O=C(CN1CCNCC1)Nc1ccc(-c2cccc3c(=O)cc(N(CCO)CCO)oc23)c2sc3ccccc3c12,train,1
O=C(CN1CCNCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12,train,1
O=C(CN1CCOCC1)N1N=C(c2cccc(F)c2)CC1c1cccs1,train,4
O=C(CN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,train,1
O=C(CN1CCc2cc3c(cc2C1)OCCCO3)Nc1ccccc1,test,1
O=C(CN1CCc2ccccc2C1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,6
O=C(CN1CCc2ccccc2C1)Nc1cc(C(F)(F)F)ccc1Cl,test,4
O=C(CN1CCc2ccccc2C1)Nc1ccc(Cl)cn1,train,3
O=C(CN1CCc2ccccc2C1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1,train,8
O=C(CN1CN(c2ccccc2)c2ncccc2S1(=O)=O)Nc1ccccc1Cl,val,5
O=C(CN1Cc2ccccc2C1=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,10
O=C(CN1N=C2Sc3ccccc3N2CC1=O)c1ccc(F)cc1,val,5
O=C(CNC(=O)C(COP(=O)(O)O)NC(=O)CCc1c[nH]c2ccccc12)NCCCCc1ccccc1,train,5
O=C(CNC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)OCC(Cc1ccccc1)NC(=O)c1ccccc1,train,1
O=C(CNC(=O)OCc1ccccc1)NC(Cc1ccc(O)cc1)C(=O)O,train,5
O=C(CNC(=O)OCc1ccccc1)NCCN1Cc2cc(Cl)ccc2OCC1=O,train,14
O=C(CNC(=O)c1ccc(-c2ccccc2)cc1)NC1CCCc2ccccc21,train,12
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,12
O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CCN(Cc2ccc(Cl)cc2)C1,train,13
O=C(CNC(=O)c1ccccc1)NC(Cc1ccccc1)C(=O)O,train,5
O=C(CNC(=O)c1ccccc1)NC1CCN(c2nc3cccnc3s2)CC1,val,17
O=C(CNC(=O)c1ccccc1)OCC(=O)c1ccc(OC(=O)c2ccccc2)cc1,train,7
O=C(CNC(=O)c1cccnc1OC1CCSC1)OCc1ccccc1,val,4
O=C(CNc1ccc2ccccc2c1)NN=Cc1cc(Br)c(O)c(Br)c1O,train,5
O=C(CNc1cccc(Cl)c1)NC1CCCN(c2ncnc3[nH]ccc23)C1,train,5
O=C(CO)C(O)CO,train,2
O=C(CO)C(O)COP(=O)(O)O,train,4
O=C(CO)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)CO,train,30
O=C(CO)CO,train,3
O=C(CO)COP(=O)(O)O,train,11
O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,train,9
O=C(CO)NC1C(O)CC(O)(C(=O)O)OC1C(O)C(O)CO,val,10
O=C(CO)Nc1ccccc1,train,15
O=C(CO)c1ccccc1,train,2
O=C(COC(=O)C=Cc1ccccc1)Nc1ccccc1,train,4
O=C(COC(=O)Cc1coc2ccc3ccccc3c12)Nc1nnc(-c2ccccc2)o1,train,4
O=C(COC(=O)c1ccncc1)c1ccc(Cl)c(Cl)c1,val,5
O=C(COC(=O)c1ccsc1)NCc1ccc(Br)cc1,train,15
O=C(COCC(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)Nc1ccc(Cl)cc1C(=O)O,train,7
O=C(COCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1cccc(-c2ccoc2)c1,train,15
O=C(COc1c(Cl)cc(Cl)cc1Cl)NN=Cc1ccc[nH]1,train,7
O=C(COc1cc(O)c2c(=O)c3ccccc3oc2c1)N1CCNC1=O,val,1
O=C(COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1)N1CCN(CCO)CC1,train,43
O=C(COc1ccc(C(=O)c2ccccc2)cc1)NC1CCN(Cc2ccccc2)CC1,train,4
O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,train,4
O=C(COc1ccc(Cl)cc1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,10
O=C(COc1ccc(Cl)cc1)c1ccc(O)cc1O,train,4
O=C(COc1ccc(Cl)cc1Cl)N1CCC(Oc2ccncn2)C1,train,5
O=C(COc1ccc(Cl)cc1S(=O)(=O)NCC1CCCO1)N1CCOCC1,train,8
O=C(COc1ccc(F)c(F)c1)Nc1cnc(-c2cccnc2)nc1,train,14
O=C(COc1ccc(F)cc1)NCC(c1ccccc1)c1c[nH]c2ccccc12,test,15
O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,val,8
O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,9
O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NC(Cc1ccccc1)C(=O)O,train,7
O=C(COc1ccc2c(-c3ccccc3)cc(=O)oc2c1)NCCCn1ccnc1,train,1
O=C(COc1ccc2c(c1)CCCC2)c1ccc2c(c1)OCCO2,train,3
O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,9
O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,10
O=C(COc1ccc2c3c(c(=O)oc2c1)CCCC3)NCC(=O)NC(Cc1ccccc1)C(=O)O,train,10
O=C(COc1ccc2ccccc2c1Br)NC(=S)Nc1cccc(CO)c1,train,5
O=C(COc1cccc(Cl)c1)NCCn1nc2c(cc1=O)CCC2,train,5
O=C(COc1cccc(Cl)c1)NNC(=O)c1cc2cc(Br)ccc2oc1=O,train,6
O=C(COc1cccc(F)c1)Nc1nc(-c2ccccn2)cs1,train,1
O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1,train,6
O=C(COc1cccc2c1CCN(Cc1ccc(Br)cc1)C2=O)N1CCCC1,train,4
O=C(COc1cccc2ccccc12)NC1CCN(Cc2ccc(Cl)c(Cl)c2)C1,test,1
O=C(COc1ccccc1)NCC(c1ccccc1)c1c[nH]c2ccccc12,train,5
O=C(COc1ccccc1)Nc1nnc(-c2cc(Cl)ccc2Cl)o1,train,10
O=C(COc1ccccc1-c1ccccc1)NNC(=S)NC(=O)c1ccc(F)cc1,train,5
O=C(COc1ccccc1F)NCCc1ccc(-c2ccoc2)s1,train,5
O=C(COc1ccccc1F)Nc1c2c(nn1-c1nc3ccccc3s1)CCC2,train,5
O=C(CS(=O)(=O)c1ccc(Cl)cc1)Nc1nc[nH]n1,train,6
O=C(CS(=O)(=O)c1cn(Cc2ccc(F)cc2)c2ccccc12)N1CCc2ccccc21,train,5
O=C(CS(=O)Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1,train,6
O=C(CSC1CCCC1)NCCn1nc(-c2cccs2)n(C2CC2)c1=O,train,5
O=C(CSCCSCC(=O)c1ccc(F)cc1)c1ccc(F)cc1,train,2
O=C(CSCc1c(Cl)cccc1Cl)NCCSCc1ccco1,train,4
O=C(CSCc1ccccc1)N1CCCN(C2CCSC2)CC1,train,4
O=C(CSCc1ccccc1)NCC1(c2ccsc2)CC1,val,4
O=C(CSCc1ccccc1Cl)NC1CC2CCC1C2,val,5
O=C(CSc1c[nH]c2ccccc12)N1CCSC(c2ccco2)CC1,train,2
O=C(CSc1c[nH]nn1)c1ccc2c(c1)OCCO2,train,6
O=C(CSc1ccc(Br)cc1)Nc1cn(CCc2ccccc2)nc1C(=O)O,train,9
O=C(CSc1ccc(Cl)cc1)Nc1nc2c(s1)CCC2,train,9
O=C(CSc1ccc(F)cc1)NC1CCN(c2cc3c(nn2)CCCC3)CC1,train,7
O=C(CSc1ccc(F)cc1)NCC(O)c1ccsc1,train,10
O=C(CSc1ccc(F)cc1)Nc1ccccc1Cc1nc(-c2ccco2)no1,train,9
O=C(CSc1ccncc1)N1CCc2cc(-c3csc(C4CC4)n3)ccc21,train,5
O=C(CSc1n[nH]c(-c2ccccc2Cl)n1)c1ccc(Br)cc1,train,10
O=C(CSc1nc(-c2ccc(Cl)cc2)cn1C12CC3CC(CC(C3)C1)C2)c1ccc2c(c1)OCCO2,train,4
O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)NCCN1CCOCC1,test,13
O=C(CSc1nc(=O)c(Cc2cccnc2)n[nH]1)c1cccs1,test,10
O=C(CSc1nc(=O)c2ccccc2[nH]1)N1CCN(c2ccc(F)cc2)CC1,train,4
O=C(CSc1nc(=O)c2ccccc2[nH]1)N1CCN(c2ccccc2F)CC1,train,5
O=C(CSc1nc(=O)c2ccccc2[nH]1)NCCCc1ccccc1,train,5
O=C(CSc1nc(=O)c2ccccc2[nH]1)NCCc1nc2ccccc2[nH]1,train,4
O=C(CSc1nc(=O)c2ccccc2[nH]1)NCc1ccc2c(c1)OCO2,test,5
O=C(CSc1nc(=O)c2ccccc2[nH]1)NCc1ccccc1,train,6
O=C(CSc1nc(=O)c2ccccc2[nH]1)NCc1ccccc1Cl,test,5
O=C(CSc1nc(=O)c2ccccc2[nH]1)NCc1nc2ccccc2[nH]1,train,4
O=C(CSc1nc(=O)c2ccccc2[nH]1)Nc1cc(F)ccc1F,train,6
O=C(CSc1nc(=O)c2ccccc2[nH]1)Nc1ccc(F)c(Cl)c1,train,5
O=C(CSc1nc(=O)c2ccccc2[nH]1)Nc1ccc(F)cc1,train,5
O=C(CSc1nc(=O)c2ccccc2[nH]1)Nc1ccc2c(c1)OCCO2,train,5
O=C(CSc1nc(=O)c2ccccc2[nH]1)Nc1ccc2c(c1)OCO2,test,5
O=C(CSc1nc(=O)c2ccccc2[nH]1)Nc1cccc(Br)c1,train,5
O=C(CSc1nc(=O)c2ccccc2[nH]1)Nc1cccc(Cl)c1,train,5
O=C(CSc1nc(=O)c2ccccc2[nH]1)Nc1ccccc1,train,6
O=C(CSc1nc(=O)c2ccccc2[nH]1)c1ccc(Cl)c(Cl)c1,train,5
O=C(CSc1nc(=O)c2ccccc2[nH]1)c1ccccc1,train,4
O=C(CSc1nc(=O)cc(C(F)(F)F)[nH]1)N1CCCC1,train,10
O=C(CSc1nc(=O)n(CC2CCCO2)c2c1CCCC2)NC1CCCC1,train,5
O=C(CSc1nc2c(=O)[nH]cnc2n1-c1ccccc1)NC1CCCC1,test,5
O=C(CSc1nc2c(=O)[nH]cnc2n1-c1ccccc1)Nc1ccc(F)c(Cl)c1,test,5
O=C(CSc1nc2c(=O)[nH]cnc2n1-c1ccccc1)Nc1ccc(F)cc1,train,5
O=C(CSc1nc2c(=O)[nH]cnc2n1CC1CCCO1)Nc1ccc(F)c(Cl)c1,train,5
O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ccc(-c2ccccc2)cn1,train,4
O=C(CSc1nc2c(c(C(F)(F)F)n1)CCc1ccccc1-2)N1CCN(Cc2ccccc2)CC1,train,4
O=C(CSc1nc2ccc(N3C(=O)c4ccccc4C3=O)cc2s1)N1CCOCC1,train,5
O=C(CSc1nc2ccccc2n1Cc1ccc(Cl)cc1)NN=Cc1ccccn1,train,9
O=C(CSc1nc2ccccc2o1)OCC(=O)c1ccc(Cl)cc1,train,5
O=C(CSc1nc2ccccc2s1)NN=Cc1ccc(Cl)s1,train,9
O=C(CSc1nc2ccsc2c(=O)n1-c1ccc(F)cc1)Nc1nc[nH]n1,train,8
O=C(CSc1nc2scc(-c3cccs3)c2c(=O)n1-c1ccccc1)N1CCCC1,train,3
O=C(CSc1nccc(-c2cccs2)n1)c1ccc2c(c1)OCCO2,train,3
O=C(CSc1ncnc2[nH]cnc12)NCCOc1ccc(Cl)cc1,train,5
O=C(CSc1ncnc2[nH]cnc12)Nc1cccc2nsnc12,train,5
O=C(CSc1ncnc2c1[nH]c1ccc(Br)cc12)NC1CCCCC1,train,10
O=C(CSc1ncnc2c1nnn2Cc1ccccc1F)NCC1CCCO1,train,4
O=C(CSc1nnc(-c2cccc(Br)c2)o1)N1CCOCC1,train,5
O=C(CSc1nnc(-c2cccc(F)c2)n1C1CCCCC1)Nc1nc[nH]n1,train,11
O=C(CSc1nnc(-c2ccncc2)n1-c1cccc(C(F)(F)F)c1)NC(=O)Nc1ccccc1,train,14
O=C(CSc1nnc2ccc3ccccc3n12)N1CCC(c2noc3ccc(F)cc23)CC1,train,4
O=C(CSc1nnc2n1CCCN2)c1ccc(Cl)cc1,test,4
O=C(CSc1nnc2n1CCN2c1ccc(F)cc1)N1CCCCC1,train,6
O=C(CSc1nnnn1C1CCCCC1)N1CCOCC1,train,5
O=C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)OCc1ccccc1,test,14
O=C(Cc1[nH]c(=O)n(CCc2ccccc2)c1O)NC(CO)Cc1ccccc1,train,13
O=C(Cc1c(F)cccc1Cl)NC1(c2cccs2)CCOCC1,train,1
O=C(Cc1c(F)cccc1Cl)Nn1nnnc1Nc1ccccc1,train,10
O=C(Cc1c(F)cccc1F)Nc1cc(OCc2ccc(Cl)cc2)ccn1,train,4
O=C(Cc1c(O)[nH]c2ccccc12)OCC1OC(OCCc2ccc(O)cc2)C(O)C(O)C1O,train,37
O=C(Cc1c(O)c2ccccc2oc1=O)c1ccc(F)cc1,train,6
O=C(Cc1c[nH]c2ccccc12)N1CCN(C(c2ccccc2)c2ccccc2)CC1,train,4
O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2ccc(Cl)c3nonc23)CC1,val,7
O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nonc23)CC1,train,13
O=C(Cc1c[nH]c2ccccc12)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1,train,11
O=C(Cc1c[nH]c2ccccc12)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,29
O=C(Cc1c[nH]c2ccccc12)NC(Cc1ccccc1)C(=O)O,train,20
O=C(Cc1c[nH]c2ccccc12)NC1CCCc2c1[nH]c1c(Cl)cccc21,train,33
O=C(Cc1c[nH]c2ccccc12)NCC(c1cccnc1)S(=O)(=O)c1ccccc1,train,9
O=C(Cc1c[nH]c2ncccc12)NCc1ccc(C(F)(F)F)cc1,train,12
O=C(Cc1cc(=O)[nH]c(SCc2ccc(F)cc2)n1)NCC1CCCCC1,train,9
O=C(Cc1cc(=O)oc2cc(O)ccc12)NC(CSCc1ccccc1)C(=O)O,val,7
O=C(Cc1cc(F)cc(F)c1)NCC1CCCN2CCCCC12,train,21
O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1,train,7
O=C(Cc1ccc(-n2c(=O)[nH]c3ccsc3c2=O)cc1)N1CCC(N2CCCCC2)CC1,train,10
O=C(Cc1ccc(Br)cc1)NC1CCN(c2cnsn2)CC1,train,15
O=C(Cc1ccc(C(O)=NO)cc1)N(CCO)c1ccccc1,train,10
O=C(Cc1ccc(Cl)cc1)NCc1cncc(C2CC2)c1,train,9
O=C(Cc1ccc(Cl)cc1)c1c(O)cc(O)cc1O,train,4
O=C(Cc1ccc(Cl)cc1Cl)c1ccc(O)cc1O,train,4
O=C(Cc1ccc(F)cc1)N1C2CCC1CC(S(=O)(=O)c1ccccc1)C2,test,5
O=C(Cc1ccc(F)cc1)N1CCN(c2nc(-c3ccsc3)cs2)CC1,train,5
O=C(Cc1ccc(F)cc1)NCCOc1ccc(-c2ccc(F)cc2)nn1,train,7
O=C(Cc1ccc(NC(=O)C2(c3ccccc3)CCOCC2)cc1)NCc1cccs1,test,14
O=C(Cc1ccc(O)c(O)c1)C(O)c1ccc(O)c(C2OC(CO)C(O)C(O)C2O)c1O,train,9
O=C(Cc1ccc(O)cc1)C(O)c1ccc(O)c(C2OC(CO)C(O)C(O)C2O)c1O,train,20
O=C(Cc1ccc(O)cc1)Nc1ncc(-c2ccc(O)cc2)nc1Cc1ccccc1,train,1
O=C(Cc1ccc2c(c1)CCO2)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,10
O=C(Cc1ccc2c(c1)OCCCO2)NC(Cc1ccccc1)C(=O)O,train,10
O=C(Cc1ccc2c(c1)OCO2)N1CC(Nc2ccncn2)C1,train,15
O=C(Cc1ccc2ccccc2c1)Nc1cc(C2CCC2)[nH]n1,val,17
O=C(Cc1cccc(C(F)(F)F)c1)NN=Cc1cccn1-c1ccc(I)cc1,test,8
O=C(Cc1cccc(Cl)c1)c1c(O)cc(O)cc1O,train,4
O=C(Cc1cccc(F)c1)Nc1cc(-c2cccs2)no1,train,10
O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)[se]2)nn1,train,4
O=C(Cc1cccc2ccccc12)NCc1cnn2c1CCCC2,train,5
O=C(Cc1ccccc1)NC(=O)Cc1c[nH]c2ccccc12,val,1
O=C(Cc1ccccc1)NC(Cc1ccccc1)C(=O)N1CCCCC1,train,4
O=C(Cc1ccccc1)NC(c1ccccc1)c1nc2ccccc2[nH]1,train,10
O=C(Cc1ccccc1)NCCc1ccccc1,train,1
O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1,train,10
O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)Cc4ccccc4)s3)CC2)s1,train,9
O=C(Cc1ccccc1)OC1C(O)OC(CO)C(O)C1O,train,5
O=C(Cc1ccccc1)OC1C(OP(=O)(O)O)C(O)C(CO)OC1n1ccc2ccccc21,train,1
O=C(Cc1ccccc1)OC1C(OP(=O)(O)O)C(O)C(COC(=O)c2ccccc2)OC1n1ccc2ccccc21,train,1
O=C(Cc1ccccc1)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,13
O=C(Cc1ccccc1)OCC1OC(n2c(=O)[nH]c(=O)c3[nH]c(=O)[nH]c32)C(O)C(OP(=O)(O)O)C1O,train,1
O=C(Cc1ccccc1)OCC1OC(n2ccc3ccccc32)C(OC(=O)c2cccnc2)C(OP(=O)(O)O)C1O,train,2
O=C(Cc1ccccc1)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1O,train,4
O=C(Cc1ccccc1)c1ccccc1,test,6
O=C(Cc1ccccc1Cl)Nc1ccc(-c2ccc3nncn3n2)cc1,train,14
O=C(Cc1ccccc1F)N1CCc2[nH]cnc2C1c1ccccc1,train,10
O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(-c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2F)cc1,train,17
O=C(Cc1cccs1)N(CCn1ccc(-c2ccncc2)n1)C1CCCC1,train,5
O=C(Cc1cccs1)N1CCC(n2cnc3ncccc3c2=O)CC1,train,5
O=C(Cc1cccs1)N1CCCCC1c1nncn1CC1CC1,test,5
O=C(Cc1cccs1)Nc1cnc2cc(C(F)(F)F)nn2c1,train,8
O=C(Cc1cccs1)OC1CN(c2nc3c(C(F)(F)F)cccc3s2)C1,val,5
O=C(Cc1ccsc1)N1CC(c2ccccc2)C(c2ncon2)C1,train,5
O=C(Cc1ccsc1)Nc1cccn2c(C3CCC3)nnc12,train,5
O=C(Cc1coc2ccc3ccccc3c12)NC1CCCCC1,train,5
O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,9
O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)NC(Cc1ccccc1)C(=O)O,test,9
O=C(Cc1csc(-c2ccc(Cl)cc2)n1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,9
O=C(Cc1csc(-c2ccc(Cl)cc2)n1)NC(Cc1ccccc1)C(=O)O,test,9
O=C(Cc1csc(-c2ccc(F)cc2)n1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,10
O=C(Cc1csc(-c2cccc(Br)c2)n1)NC(Cc1c[nH]c2ccccc12)C(=O)O,val,10
O=C(Cc1csc(-c2cccc(Cl)c2)n1)NC(Cc1c[nH]c2ccccc12)C(=O)O,val,9
O=C(Cc1csc(-c2ccccc2)n1)NC(Cc1c[nH]c2ccccc12)C(=O)O,val,10
O=C(Cc1csc(-c2ccccc2)n1)NC(Cc1ccccc1)C(=O)O,train,9
O=C(Cc1csc(-c2ccccc2Cl)n1)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,9
O=C(Cc1csc(-c2ccccn2)n1)NC(CO)Cc1ccccc1,train,5
O=C(Cc1csc(-n2cccc2)n1)NC(c1ccccc1)c1nc2ccccc2[nH]1,val,8
O=C(Cc1csc(Nc2cccc(Cl)c2)n1)NCc1ccco1,val,10
O=C(Cc1n[nH]c(=O)[nH]c1=O)NN=Cc1c(O)ccc2ccccc12,train,5
O=C(Cc1n[nH]c(=O)[nH]c1=O)NN=Cc1cccc([N+](=O)[O-])c1,train,5
O=C(Cc1n[nH]c(=O)[nH]c1=O)NN=Cc1ccccc1[N+](=O)[O-],train,5
O=C(Cc1n[nH]c(=O)c2ccccc12)NC(CO)Cc1ccccc1,train,9
O=C(Cc1nnc(-c2cnc(NC3Cc4ccccc4C3)nc2)o1)N1CCc2[nH]nnc2C1,train,13
O=C(Cc1noc2ccccc12)NCc1cccnc1-c1cccs1,train,9
O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(Br)cc1,train,8
O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(F)c(Cl)c1,train,7
O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccc(F)cc1,train,7
O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1cccc(Br)c1,val,7
O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1cccc(C(F)(F)F)c1,train,8
O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1cccc(Cl)c1,test,7
O=C(Cn1c(=O)cc(C(=O)N2CCCC2)c2ccccc21)Nc1ccccc1F,train,3
O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)NCCc1ccccc1,train,6
O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)NCc1ccccc1Cl,val,6
O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1cc(F)ccc1F,test,5
O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(Br)cc1,train,8
O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(F)c(Cl)c1,train,7
O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(F)cc1,test,8
O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc(F)cc1F,train,7
O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc2c(c1)OCCO2,train,7
O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccc2c(c1)OCO2,test,8
O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccccc1,val,8
O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccccc1Cl,train,3
O=C(Cn1c(=O)cc(C(=O)N2CCCCC2)c2ccccc21)Nc1ccccc1F,train,3
O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(Br)cc1,train,7
O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)c(Cl)c1,val,8
O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc(F)cc1,train,7
O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccc2c(c1)OCO2,train,8
O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1cccc(Br)c1,train,7
O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1cccc(C(F)(F)F)c1,test,7
O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1cccc(Cl)c1,train,8
O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccccc1,test,8
O=C(Cn1c(=O)cc(C(=O)N2CCOCC2)c2ccccc21)Nc1ccccc1F,train,7
O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)NCc1ccc2c(c1)OCO2,val,7
O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(Cl)cc1,train,7
O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc(F)cc1,train,7
O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccc2c(c1)OCCO2,train,8
O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1cccc(Cl)c1,train,8
O=C(Cn1c(=O)cc(C(=O)N2CCc3ccccc3C2)c2ccccc21)Nc1ccccc1F,train,5
O=C(Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21)Nc1ccc(Cl)cc1,train,8
O=C(Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21)Nc1ccc(F)c(Cl)c1,val,8
O=C(Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21)Nc1ccc(F)cc1,test,7
O=C(Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21)Nc1ccc2c(c1)OCCO2,train,7
O=C(Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21)Nc1ccc2c(c1)OCO2,test,7
O=C(Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21)Nc1cccc(Br)c1,train,8
O=C(Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21)Nc1cccc(Cl)c1,train,7
O=C(Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21)Nc1cccc(F)c1,train,8
O=C(Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21)Nc1ccccc1,train,8
O=C(Cn1c(=O)cc(C(=O)NCc2ccccc2)c2ccccc21)Nc1ccccc1F,val,8
O=C(Cn1c(=O)cnc2cc(C(=O)NC3CC3)ccc21)Nc1ccc(Cl)cc1,train,20
O=C(Cn1c(=O)n(-c2ccc(F)cc2)c(=O)c2oc3ccccc3c21)NCC1CCCO1,train,14
O=C(Cn1c(=O)n(Cc2ccncc2)c(=O)c2ncccc21)OCc1ccccc1,train,5
O=C(Cn1c(=O)n2nc(-c3cccc(F)c3)nc2c2ccccc21)c1cccc(Cl)c1,train,9
O=C(Cn1c(=O)nc(NC2CCCC2)c2ccccc21)Nc1cc(F)cc(F)c1,train,15
O=C(Cn1c(=O)sc2cc(S(=O)(=O)N3CCOCC3)ccc21)N1CCc2ccccc2C1,train,7
O=C(Cn1c(C(=O)c2ccccc2)nc2ccccc21)NCCc1ccccc1,train,7
O=C(Cn1c2c(c(=O)n3ncnc13)CCCC2)c1ccc(Br)cc1,train,9
O=C(Cn1c2ccccc2c(=O)c2ccccc21)NC(Cc1ccccc1)C(=O)O,train,10
O=C(Cn1cc(-c2ccc(F)cc2)cn1)NCc1cncc(-c2ccsc2)c1,train,18
O=C(Cn1cc(-c2ccccc2)c2ncnc(N3CCCCC3)c21)Nc1ccccc1,train,10
O=C(Cn1cc(-c2ccccc2)ncc1=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,val,5
O=C(Cn1cc(-c2nc(-c3cccc(Br)c3)no2)ccc1=O)NC1CCCC1,test,10
O=C(Cn1cc(C(=O)c2ccccc2)c(=O)c2cc3c(cc21)OCCO3)Nc1ccc(F)cc1,train,18
O=C(Cn1cc(I)cn1)N1CCc2ccccc2C1,train,3
O=C(Cn1cc(S(=O)(=O)N2CCCC2)ccc1=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1,train,12
O=C(Cn1ccc2c(Br)cccc21)NC(Cc1c[nH]c2ccccc12)C(=O)O,test,5
O=C(Cn1ccc2c(Br)cccc21)NC(Cc1ccccc1)C(=O)O,train,5
O=C(Cn1ccc2ccc(Cl)cc21)NC(Cc1ccccc1)C(=O)O,train,5
O=C(Cn1ccc2ccc(F)cc21)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,10
O=C(Cn1ccc2ccc(F)cc21)NC(Cc1ccccc1)C(=O)O,train,5
O=C(Cn1ccc2ccccc21)NC(Cc1ccccc1)c1nc2ccccc2[nH]1,train,16
O=C(Cn1cccc1)N1CC(S(=O)(=O)C2CCCCC2)C1,train,4
O=C(Cn1cccc1)N1CC(n2cc(COc3ccccc3)nn2)C1,val,6
O=C(Cn1ccnc1)NCc1nnc2cc(C(F)(F)F)ccn12,train,9
O=C(Cn1ccnc1[N+](=O)[O-])NCC(F)(F)C(F)(F)F,test,15
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,train,14
O=C(Cn1ccsc1=NC(=O)C(F)(F)F)c1ccccc1,train,10
O=C(Cn1cnc2c(sc3nc(-c4ccccc4)ccc32)c1=O)NCCC1=CCCCC1,train,11
O=C(Cn1cnc2ccccc2c1=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,10
O=C(Cn1cnc2ccccc2c1=O)NC(Cc1ccccc1)C(=O)O,test,11
O=C(Cn1cnc2ccccc2c1=O)c1ccc2c(c1)OCCO2,train,3
O=C(Cn1cnc2nc3n(c2c1=O)CCC3)NCc1ccccc1,train,9
O=C(Cn1cnc2scc(-c3ccccc3Cl)c2c1=O)c1ccccc1,train,5
O=C(Cn1cncn1)c1ccc(Cl)cc1Cl,train,1
O=C(Cn1nc(-c2ccc3ccccc3c2)ccc1=O)NC(Cc1ccccc1)C(=O)O,train,10
O=C(Cn1nc(-c2cccc3ccccc23)ccc1=O)NC(Cc1ccccc1)C(=O)O,train,10
O=C(Cn1nc(-c2ccccc2)ccc1=O)NC(Cc1ccccc1)C(=O)O,train,10
O=C(Cn1nc(-c2ccccc2F)ccc1=O)NC(Cc1ccccc1)C(=O)O,test,10
O=C(Cn1nc(-c2ccco2)ccc1=O)Nc1ccccc1-c1cn2c(n1)CCCC2,train,6
O=C(Cn1nc(C(=O)N2CCCCC2)c2ccccc21)Nc1nc2ccc(Cl)cc2s1,train,9
O=C(Cn1nc(C(=O)N2CCOCC2)cc1-c1cccs1)NCCc1ccc(F)cc1,train,6
O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCCc2ccccc21,train,5
O=C(Cn1nc(C(F)(F)F)cc1C1CC1)NN1CCCCC1,train,18
O=C(Cn1nc(C(F)F)cc1C(F)F)NN=Cc1cccc(I)c1,train,15
O=C(Cn1nc(N2CCOCC2)c2ccccc2c1=O)Nc1ccc(Cl)cc1C(F)(F)F,val,10
O=C(Cn1nc2c(=O)n(-c3cccc(F)c3)ccn2c1=O)NC1CCCCC1,train,6
O=C(Cn1nc2c(Sc3cccc(F)c3)nccn2c1=O)Nc1ccc(F)c(Cl)c1,train,4
O=C(Cn1nc2c(c1NC(=O)CC1CCCCC1)CSC2)NCC1CCCO1,train,13
O=C(Cn1nc2c(c1NC(=O)COc1ccc(Cl)cc1)CSC2)NCc1ccc(F)cc1,train,9
O=C(Cn1nc2c(cc1=O)CCCC2)NC(Cc1ccccc1)C(=O)O,train,9
O=C(Cn1nc2c(cc1=O)CCCCC2)NC(Cc1ccccc1)C(=O)O,train,9
O=C(Cn1ncc2ccccc2c1=O)NC(Cc1ccccc1)C(=O)O,train,10
O=C(Cn1nnc(-c2ccccc2)n1)NN=Cc1ccccc1C(F)(F)F,train,10
O=C(Cn1nnc(-c2ccncc2)c1-c1ccccc1)Nc1ccc(-c2ccccc2)cn1,train,10
O=C(Cn1nnc2ccccc21)NNC(=S)NCc1ccccc1,train,10
O=C(Cn1nnc2ccccc2c1=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,10
O=C(Cn1nnc2ccccc2c1=O)NC(Cc1ccc(O)cc1)C(=O)O,train,10
O=C(Cn1nnc2ccccc2c1=O)NC(Cc1ccccc1)C(=O)O,test,10
O=C(N(CCc1ccccc1)C1CCCCC1)n1ncc(-c2ccc(OC(F)(F)F)cc2)n1,train,4
O=C(N1CCCCCC1)N1CCN(C(=O)N2CCOCC2)CC1,train,4
O=C(N=C(N=c1cc(C(F)(F)F)[nH][nH]1)Nc1cc(F)cc(Cl)c1)c1cccc(Cl)c1,val,10
O=C(N=C1CC(=O)C2OC2C1O)c1ccccc1O,train,6
O=C(N=C1NCCS1)c1sc2cc(F)ccc2c1Cl,test,1
O=C(N=C1SC2CS(=O)(=O)CC2N1c1ccc(Cl)cc1)c1ccc(Br)cc1,train,12
O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,train,8
O=C(NC(=O)C(O)O)c1ccccc1,train,25
O=C(NC(=O)c1c(F)cccc1Cl)NC1c2ccccc2-c2ccccc21,test,5
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1Cl,train,15
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(F)c(Cl)c1F,train,12
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl,train,23
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1,train,21
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1,train,19
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,train,20
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1,test,36
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,train,16
O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1cc(F)ccc1N1CCC(C(=O)O)CC1,train,14
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1,train,14
O=C(NC(=S)N1CCc2ccccc21)c1ccc(Br)o1,train,10
O=C(NC(=S)NCCOCc1ccc(Cl)cc1)c1cncc(Br)c1,train,8
O=C(NC(=S)Nc1ccc(CN2CCOCC2)cc1)c1cccc(Cl)c1Cl,train,9
O=C(NC(=S)Nc1ccc(Cl)cc1Cl)C1CCC1,train,5
O=C(NC(=S)Nc1ccc(Cl)cn1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1,train,4
O=C(NC(=S)Nc1ccc(I)cn1)c1cccs1,train,9
O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(Br)cc1,train,4
O=C(NC(=S)Nc1cccc2c(NC(=S)NC(=O)c3ccco3)cccc12)c1ccco1,test,5
O=C(NC(=S)Nc1ncccc1OC(=O)c1ccc2c(c1)OCCO2)c1ccc2c(c1)OCCO2,val,3
O=C(NC(C(=O)O)c1ccccc1)c1cc(-c2ccccn2)nc2ccccc12,train,5
O=C(NC(C(=O)O)c1ccccc1)c1cc2ccccc2[nH]1,train,10
O=C(NC(C(=O)O)c1ccccc1)c1ccccc1,train,2
O=C(NC(C1CC1)C(F)(F)F)c1cc(-c2cnn3cc(-c4ccc(F)cc4)cnc23)cs1,test,13
O=C(NC(CO)C(=O)O)c1ccccc1O,train,6
O=C(NC(CO)C(=O)O)c1ccccc1OC(F)F,train,10
O=C(NC(CO)C(=O)OCc1ccccc1)OCc1ccccc1,train,5
O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,train,85
O=C(NC(CO)Cc1ccccc1)C(c1ccccc1)n1cnnn1,train,9
O=C(NC(CO)Cc1ccccc1)C1CC(=O)N(c2[nH]nc3ccccc23)C1,train,11
O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccccn2)nc2ccccc12,train,9
O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccncc2)nc2ccccc12,test,9
O=C(NC(CO)Cc1ccccc1)c1ccccc1,train,11
O=C(NC(CO)c1ccccc1)C1CC(=O)N(c2[nH]nc3cc(Br)ccc23)C1,test,10
O=C(NC(COC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1)Cc1ccccc1)c1ccccc1,test,64
O=C(NC(COc1ccc2[nH]c(=O)[nH]c2c1)c1ccccc1)c1cccn(Cc2ccc(F)c(F)c2)c1=O,train,14
O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21,test,6
O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)OCc1ccccc1,train,11
O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1cc2ccccc2o1,train,5
O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1,train,6
O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(F)cc1,train,10
O=C(NC(Cc1c[nH]c2ccccc12)C(=O)O)c1ccco1,train,15
O=C(NC(Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1)c1ccccc1,val,13
O=C(NC(Cc1c[nH]cn1)C(=O)O)OCc1ccccc1,val,8
O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,train,9
O=C(NC(Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)C1Cc2ccccc2CN1,train,11
O=C(NC(Cc1ccc(O)cc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1,train,11
O=C(NC(Cc1ccccc1)C(=O)N1CCCCC1)N1CCOCC1,train,5
O=C(NC(Cc1ccccc1)C(=O)NC(CO)Cc1ccccc1)c1ccccc1,train,8
O=C(NC(Cc1ccccc1)C(=O)NCc1ccccc1Cl)c1cccnc1,train,5
O=C(NC(Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCCO2)c1cccnc1,train,13
O=C(NC(Cc1ccccc1)C(=O)Nc1ccc2c(c1)OCO2)c1cccnc1,train,5
O=C(NC(Cc1ccccc1)C(=O)Nc1ccccc1N1CCOCC1)c1cccs1,train,1
O=C(NC(Cc1ccccc1)C(=O)O)C1CCC(Cn2c(=O)[nH]c3ccccc3c2=O)CC1,train,10
O=C(NC(Cc1ccccc1)C(=O)O)C1CCC(Cn2cnc3ccccc3c2=O)CC1,test,10
O=C(NC(Cc1ccccc1)C(=O)O)OCc1ccccc1,train,4
O=C(NC(Cc1ccccc1)C(=O)O)c1cc(-c2ccccn2)nc2ccccc12,train,10
O=C(NC(Cc1ccccc1)C(=O)O)c1cc2ccccc2[nH]1,train,10
O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(Cl)cc1,train,5
O=C(NC(Cc1ccccc1)C(=O)O)c1ccc(F)cc1,train,10
O=C(NC(Cc1ccccc1)C(=O)O)c1ccc2nc(-n3cccc3)sc2c1,val,9
O=C(NC(Cc1ccccc1)C(=O)O)c1cccnc1,train,16
O=C(NC(Cc1ccccc1)C(=O)Oc1ccc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc2c1)OCc1ccccc1,train,16
O=C(NC(Cc1ccccc1)C(O)C(=O)N1CC(O)C(O)C1)c1cc2cc(Cl)ccc2[nH]1,val,28
O=C(NC(Cc1ccccc1)C(O)C(=O)NC1CC1)c1ccc(O)n1Cc1ccccc1,train,9
O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccccn2)[nH]n1,train,10
O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1cc(-c2ccco2)[nH]n1,val,10
O=C(NC(Cc1ccccc1)c1nnc(N2CCCCCC2)o1)C1CC1,train,5
O=C(NC(Cc1coc2ccccc12)B(O)O)C1CC2CCC1O2,train,5
O=C(NC(NC(=S)Nc1ccc(F)c([N+](=O)[O-])c1)C(Cl)(Cl)Cl)C(c1ccccc1)c1ccccc1,train,14
O=C(NC(c1ccccc1)C(O)C(=O)O)c1ccccc1,val,10
O=C(NC(c1ccccc1)C1CCCCN1)c1cccc(C(F)(F)F)c1Cl,test,6
O=C(NC(c1cccnc1)C1CCOCC1)c1ccc2c(c1)OCO2,test,9
O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccc(F)cc1)c1cccc(Cl)c1,train,5
O=C(NC1(C(F)(F)F)C(=O)Nc2c1c(=O)[nH]c(=O)n2-c1ccccc1F)c1cccs1,train,10
O=C(NC1(C(F)(F)F)N=C(c2ccccc2)N(C2CCCC2)C1=O)c1ccco1,train,5
O=C(NC1(C(F)(F)F)NC(=O)N(C2CCCCC2)C1=O)C1CCCCC1,val,6
O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12,train,6
O=C(NC1(c2cccs2)CCCC1)c1cncc(Br)c1,val,15
O=C(NC1CC(=O)N(C2CC2)C1)c1ccc(Br)cc1,train,10
O=C(NC1CC1)C1CCCN(c2nc3ncn(CC(=O)N4CCc5ccccc5C4)c(=O)c3s2)C1,train,6
O=C(NC1CC1)C1CCN(Cc2cc3ccccc3n2Cc2cccc(Cl)c2)CC1,train,5
O=C(NC1CC1)C1CN(c2ncccc2C(F)(F)F)CCO1,train,5
O=C(NC1CC1)c1ccc(CSCc2ccccc2Cl)o1,train,2
O=C(NC1CC1)c1ccc(N2CCC(Cc3ccccc3)CC2)nc1,train,1
O=C(NC1CC1)c1ccc(N2CCC(NCc3ccc(F)c(F)c3)C2)nc1,train,4
O=C(NC1CC1)c1ccc(N2CCOc3ccc(Cl)cc32)s1,train,1
O=C(NC1CC1)c1cccc(OCC2CCCN(C(=O)C3CCC3)C2)c1,train,8
O=C(NC1CC2CC1N(C(=O)NCc1cccc(F)c1)C2)c1cccs1,train,14
O=C(NC1CCC(NC(=O)c2cccc(F)c2)CC1)c1cccc(F)c1,train,4
O=C(NC1CCC(Oc2ccc(C(=O)O)cc2)CC1)NC12CC3CC(CC(C3)C1)C2,train,8
O=C(NC1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,train,9
O=C(NC1CCC12CCOCC2)c1cccc(Oc2ccc(F)cc2)c1,val,10
O=C(NC1CCC2OCCOC2C1)c1ccc(-c2ccccc2)cc1,train,5
O=C(NC1CCCC1)c1nnn(-c2ccc(C(F)(F)F)cc2)n1,train,5
O=C(NC1CCCCC1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,train,5
O=C(NC1CCCCC1)C1CCN(c2nccn3nc(-c4cccs4)cc23)CC1,train,6
O=C(NC1CCCCC1)N(Cc1ccccc1)CC1CCNCC1,train,5
O=C(NC1CCCCC1)N(Cc1ccccc1)Cc1ccccc1,train,12
O=C(NC1CCCCC1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,train,2
O=C(NC1CCCCC1)NC(Cc1ccccc1)C(=O)N1CCCCC1,train,6
O=C(NC1CCCCC1)NC1CCCCC1,train,16
O=C(NC1CCCCC1)c1cn(CC2CC(=O)N(Cc3ccccc3)C2)nn1,test,6
O=C(NC1CCCCC1C(=O)O)c1c[nH]n2c(=O)cc(-c3ccccc3)nc12,train,10
O=C(NC1CCCCC1NC(=O)C1CCCCC1)C1CCCCC1,val,5
O=C(NC1CCCCC1NC(=O)c1ccco1)c1ccco1,train,10
O=C(NC1CCCCCC1)C1CC(=O)N(CCc2c[nH]c3ccc(F)cc23)C1,test,19
O=C(NC1CCCCCC1)c1ccc(COCC(F)(F)C(F)F)o1,train,5
O=C(NC1CCCN(c2cc(N3CCCC3)ncn2)C1)c1ccsc1,train,4
O=C(NC1CCCc2c1[nH]c1ccccc21)C(c1ccccc1)n1cnnn1,train,9
O=C(NC1CCCc2ccccc21)c1ccc(-n2nc(N3CCCC3)ccc2=O)cc1,train,5
O=C(NC1CCN(C(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(Cc2ccc(Cl)cc2)C1)c1ccnc2ccccc12,train,15
O=C(NC1CCN(CC(F)(F)F)CC1)c1ccc(-c2cccc(F)c2)nc1,train,6
O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1,train,12
O=C(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1cc(=O)c2cc(F)ccc2o1,train,2
O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(I)cc1,train,9
O=C(NC1CCN(c2cc(C3CC3)[nH]n2)CC1)c1ccco1,train,4
O=C(NC1CCN(c2ccnc3ccccc23)C1)c1cccc(C(F)(F)F)c1,train,1
O=C(NC1CCN(c2nccs2)CC1)c1ccc2cc[nH]c2c1,train,5
O=C(NC1CCN(c2nnc3ccc(Cl)cn23)CC1)c1ccc(N2CCCC2=O)cc1,train,5
O=C(NC1CCNCC1)C1CCC2CN1C(=O)N2OS(=O)(=O)O,train,12
O=C(NC1CCNCC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl,train,14
O=C(NC1CCOCC1)N(Cc1ccccn1)Cc1ccco1,train,5
O=C(NC1CCOCC1)N1CC(n2nc(-c3cccc(F)c3)ccc2=O)C1,train,6
O=C(NC1CCOCC1)N1CCC(c2nnc3ccc(C4CC4)nn23)CC1,train,5
O=C(NC1CCOCC1)c1ccc(-c2cc(-c3c[nH]nc3-c3ccccn3)ccn2)cc1,train,4
O=C(NC1CCc2cc(F)cc(F)c2NC1=O)c1n[nH]c(Cc2ccccc2)n1,train,10
O=C(NC1CN(c2ncnc3ccsc23)C1)c1cccc(-n2cccn2)c1,train,10
O=C(NC1CN2CCC1CC2)c1[nH]nc2ccccc12,train,8
O=C(NC1CN2CCC1CC2)c1c[nH]c2ccsc2c1=O,test,8
O=C(NC1CN2CCC1CC2)c1cc(Br)cc2[nH]cnc12,train,8
O=C(NC1CN2CCC1CC2)c1cc2cccc(Cl)c2s1,train,7
O=C(NC1CN2CCC1CC2)c1cc2ccoc2cn1,train,3
O=C(NC1CN2CCC1CC2)c1ccc(Cl)cc1,train,5
O=C(NC1CN2CCC1CC2)c1ccc2c(c1)OCCO2,train,6
O=C(NC1CNCCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1,train,28
O=C(NC1COC(=O)C(NC(=O)c2cccc(O)c2O)COC(=O)C(NC(=O)c2cccc(O)c2O)COC1=O)c1cccc(O)c1O,train,1
O=C(NC1Cc2ccccc2C1)c1ccc2c(c1)OC(F)(F)O2,train,14
O=C(NCC#CCN1CCCCC1)Nc1ccc2c(c1)OCO2,train,15
O=C(NCC#CCN1CCOCC1)c1cc(-c2ccco2)on1,val,3
O=C(NCC(=O)N1CC(N2CC3CCCC3C2)C1)OCc1ccccc1,train,5
O=C(NCC(=O)N1CCC(NC2CCC(O)(c3ccc(-c4ncccn4)cn3)CC2)C1)c1cccc(C(F)(F)F)c1,train,9
O=C(NCC(=O)N1CCCC1)Nc1ccc2ccccc2c1,train,10
O=C(NCC(=O)N1CCCC1)Nc1ccc2cnccc2c1,test,12
O=C(NCC(Cc1cccc(F)c1)n1cccc1)c1ccc(=O)[nH]n1,train,5
O=C(NCC(O)=NO)c1ccc(Cl)cc1,test,1
O=C(NCC(O)CN1CCc2ccccc2C1)c1cc(NC2COC2)ncn1,train,5
O=C(NCC(O)CN1CCc2ccccc2C1)c1ccnc(NC2CCC2)c1,train,18
O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I,train,9
O=C(NCC(O)CO)c1ccncc1Nc1ccc(I)cc1F,train,10
O=C(NCC(O)c1ccc(-c2ccco2)o1)C1CC=CCC1,train,2
O=C(NCC(O)c1ccc(-c2ccsc2)o1)c1c(F)cccc1Cl,train,5
O=C(NCC(O)c1ccc(-n2cccn2)cc1)c1noc2c1CCCC2,train,14
O=C(NCC(O)c1ccccc1)c1ccccc1,train,45
O=C(NCC(c1ccc(Br)cc1)c1c[nH]c2ccccc12)c1ccco1,test,10
O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(Br)o1,train,5
O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccc(F)cc1,val,10
O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccccc1F,train,5
O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1ccco1,train,10
O=C(NCC(c1ccccc1)c1c[nH]c2ccccc12)c1cccs1,train,14
O=C(NCC(c1ccccc1Cl)c1c[nH]c2ccccc12)c1ccco1,train,9
O=C(NCC(c1ccco1)N1CCOCC1)NC1CCCCC1,train,6
O=C(NCC(c1ccsc1)N1CCC1)c1cc(-c2ccccc2)on1,val,5
O=C(NCC1(N2CCOCC2)CCCCC1)C1COc2ccccc2O1,train,7
O=C(NCC1(N2CCSCC2)CCOCC1)C1(c2cccs2)CCCC1,val,4
O=C(NCC1(O)CCc2ccccc2C1)c1ccccc1C(F)(F)F,train,10
O=C(NCC1(O)CSCCSC1)c1ccc(Br)o1,train,5
O=C(NCC1(OCCO)CCSCC1)C1CCOCC1,test,15
O=C(NCC1(Sc2ccccc2)CCOCC1)c1ccco1,train,5
O=C(NCC1(c2nc(-c3ccccc3)cs2)CCOCC1)c1cccc(-c2noc(C(F)(F)F)n2)c1,train,13
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl,train,7
O=C(NCC1C2CN(C(=O)OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC12)c1ccc2[nH]nnc2c1,train,12
O=C(NCC1CC(=O)N(Cc2ccc(F)cc2)C1)Nc1ccc(C(F)(F)F)cc1,train,9
O=C(NCC1CC1)c1cc(N2CCC(O)C2)nc(N2CCCC(c3ccccc3)C2)n1,train,4
O=C(NCC1CCCCC1)c1ccc2ncnc(N3CCCC3)c2c1,train,10
O=C(NCC1CCCCN1)c1cc(O)ccc1OCC(F)(F)F,train,16
O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,train,80
O=C(NCC1CCCN(c2nccs2)C1)c1ccc(-c2cccs2)cc1,train,5
O=C(NCC1CCCN2CCCCC12)c1[nH]nc2c1CCC2,val,39
O=C(NCC1CCCN2CCCCC12)c1cc(-c2cccnc2)[nH]n1,train,30
O=C(NCC1CCCO1)N1CC2CN(c3ccc(-c4ccccc4)nn3)CC2C1,train,5
O=C(NCC1CCCO1)NCC1(c2ccsc2)CCCC1,train,5
O=C(NCC1CCCO1)c1cc2c([nH]c3ccccc32)c(-c2ccc(F)cc2)n1,train,1
O=C(NCC1CCCO1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Br)c2)n1,test,1
O=C(NCC1CCCO1)c1cc2c([nH]c3ccccc32)c(-c2cccc(Cl)c2)n1,train,1
O=C(NCC1CCCO1)c1cccc(NC(=S)NC(=O)C2CCCCC2)c1,train,9
O=C(NCC1CCCO1)c1cn(-c2cc(N3CCSCC3)ncn2)cn1,train,6
O=C(NCC1CCN(C2CCCC2)CC1)Nc1ccccc1Cl,train,13
O=C(NCC1CCOCC1)c1cnc(Nc2ccc(Cl)cc2Cl)nc1C(F)(F)F,train,13
O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,train,21
O=C(NCCC(CCO)c1cccs1)C1(c2ccc(F)cc2)CC1,train,6
O=C(NCCC(O)c1ccoc1)c1cccc(Br)c1,train,11
O=C(NCCC1=CCCCC1)c1cccc(C(=O)NCCC2=CCCCC2)c1,train,13
O=C(NCCCCCCC(O)=NO)c1cnc(N(c2ccccc2)c2ccccc2)nc1,train,14
O=C(NCCCCCCC(O)=NO)c1cnc(N(c2ccccc2)c2ccccc2Cl)nc1,train,10
O=C(NCCCCCCCCNC(=O)C(Cl)Cl)C(Cl)Cl,train,15
O=C(NCCCCCCNC(=O)C(Cc1ccccc1)=NC(=O)c1ccccc1)C(Cc1ccccc1)=NC(=O)c1ccccc1,train,7
O=C(NCCCCCCNC(=O)c1ccc2c(c1)OCCOCCOCCO2)c1ccc2c(c1)OCCOCCOCCO2,train,8
O=C(NCCCCCNC(=O)c1ccccn1)c1ccccn1,train,5
O=C(NCCCCN1CCCC1)c1ccc2nsnc2c1,train,5
O=C(NCCCCN1CCOCC1)c1cc2ccccc2o1,train,5
O=C(NCCCCNCCCNC(=O)c1ccc(O)c(O)c1)c1ccc(O)c(O)c1,train,1
O=C(NCCCN1CC2CC1CS2)c1cc2ccccc2s1,train,5
O=C(NCCCN1CCC2(CC1)OCc1ccccc12)C1CCCN1Cc1ccccc1,train,4
O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,train,5
O=C(NCCCN1CCOCC1)c1ccc(OCc2nnc(C(=O)Nc3ccccc3F)s2)cc1,train,6
O=C(NCCCNC(=O)Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,val,9
O=C(NCCCNC(=O)c1cccs1)c1cc2ccccc2[nH]1,train,16
O=C(NCCCNc1nc(Nc2cccc(CN3CCOCC3)c2)ncc1C1CC1)C1CCC1,train,13
O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)c1cccs1,train,10
O=C(NCCCO)C(=O)NCCCO,train,7
O=C(NCCCc1ccccc1)Nc1ccc(Cl)c(N2CCCS2(=O)=O)c1,train,18
O=C(NCCCc1ccccc1)c1cccc(-c2cc(O)c3ncccc3c2)c1,train,6
O=C(NCCCc1cn[nH]c1)c1ccc(-c2ccncc2)c(C#Cc2ccc(F)cc2)c1,train,16
O=C(NCCCn1cccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,11
O=C(NCCCn1ccnc1)c1cc(-c2ccco2)on1,train,8
O=C(NCCCn1ccnc1)c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12,val,11
O=C(NCCCn1nc(-c2ccncc2)ccc1=O)Nc1ccccc1C(F)(F)F,val,14
O=C(NCCN(CCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1,train,3
O=C(NCCN(CCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1,val,2
O=C(NCCN(CCN(CCO)C(=O)c1ccccc1)C(=O)c1ccccc1)c1ccccc1,test,2
O=C(NCCN(CCO)C(=O)c1ccccc1)c1ccccc1,train,1
O=C(NCCN1CCC(c2cccs2)CC1)Nc1ccccc1F,train,12
O=C(NCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1)c1ccc(F)cc1,train,10
O=C(NCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1cc2cc(F)ccc2[nH]1,val,13
O=C(NCCN1CCCC1)c1cc(-c2ccc(CN3CCOCC3)cc2)nc2ccc(F)cc12,train,11
O=C(NCCN1CCCC1)c1cc(NCCCCN2CCC(F)(F)CC2)nc2ccc(Cl)cc12,train,1
O=C(NCCN1CCCC1)c1cc(NCCN2CCOCC2)nc2ccc(Cl)cc12,test,1
O=C(NCCN1CCCCC1)c1cn2cc(Cl)ccc2n1,train,5
O=C(NCCN1CCN(C(=O)C(F)(F)F)CC1)c1nc(=O)c2ccccc2[nH]1,train,10
O=C(NCCN1CCN(c2cccc3c2OCC(CO)O3)CC1)c1ccc(F)cc1,train,9
O=C(NCCN1CCOCC1)Nc1ccc(C(=O)C=Cc2cccc(N3CCOCC3)n2)cc1,train,16
O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1,train,8
O=C(NCCN1CCOCC1)c1cc(S(=O)(=O)C2CCS(=O)(=O)C2)ccc1F,train,14
O=C(NCCN1CCOCC1)c1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)ccnc2[nH]1,train,10
O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,train,21
O=C(NCCNC(=O)c1ccc(Br)o1)c1cccnc1,val,10
O=C(NCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1)c1ccc(CN2CCc3ccccc3C2)cc1,val,5
O=C(NCCNC(=O)c1cccnc1Cl)c1ccc2ccccc2n1,train,9
O=C(NCCNCCN(CCO)C(=O)c1ccccc1)c1ccccc1,train,1
O=C(NCCNc1cc(-n2cccc2)ncn1)C1CCCO1,train,10
O=C(NCCNc1ccc(-n2cccn2)nn1)C1CCCCC1,train,17
O=C(NCCO)c1cc(C(=O)NCCO)cc(C(=O)NCCO)c1,train,13
O=C(NCCO)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1,train,15
O=C(NCCOCCOC(=O)c1ccc(F)c(F)c1)c1ccc(F)c(F)c1,train,10
O=C(NCCOCCn1cccn1)c1cc(=O)c2ccccc2o1,val,9
O=C(NCCO[N+](=O)[O-])c1cccnc1,train,9
O=C(NCCOc1ccc2nnc(-c3ccccc3)n2n1)C1(c2cccs2)CCCC1,train,7
O=C(NCCOc1ccccc1)NCc1cc(-c2ccco2)cs1,test,6
O=C(NCCS(=O)(=O)c1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1,train,12
O=C(NCCSCc1ccc(Cl)cc1)c1ccc(CN2CCc3ccccc3C2)cc1,train,7
O=C(NCCSc1ccccc1)c1cc(-n2cnnc2)ccc1Cl,train,10
O=C(NCCc1c[nH]c2ccc(F)cc12)C1(c2ccccc2)CCOCC1,train,8
O=C(NCCc1c[nH]c2ccc(F)cc12)c1ccccc1-n1cnnn1,train,4
O=C(NCCc1c[nH]c2ccccc12)C(Cn1cnnn1)c1ccccc1,train,9
O=C(NCCc1c[nH]c2ccccc12)C(c1ccccc1)n1cnnn1,train,5
O=C(NCCc1c[nH]c2ccccc12)C1(c2ccccc2)CCOCC1,test,9
O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2[nH]nc3cccc(F)c23)C1,train,7
O=C(NCCc1c[nH]c2ccccc12)C1CC(=O)N(c2[nH]nc3ccccc23)C1,train,10
O=C(NCCc1c[nH]c2ccccc12)C1CC1(c1ccccc1)c1ccccc1,train,6
O=C(NCCc1c[nH]c2ccccc12)OCc1ccc([N+](=O)[O-])cc1,train,6
O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccccn2)nc2ccccc12,train,10
O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2cccnc2)nc2ccccc12,test,10
O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2cccs2)n(C2CCS(=O)(=O)C2)n1,train,7
O=C(NCCc1c[nH]c2ccccc12)c1cc(-c2ccncc2)nc2ccccc12,train,14
O=C(NCCc1c[nH]c2ccccc12)c1cc2ccccc2oc1=O,train,2
O=C(NCCc1c[nH]c2ccccc12)c1cc2occc2n1Cc1ccccc1,train,13
O=C(NCCc1c[nH]c2ccccc12)c1ccc(Cl)c(N2CCCCS2(=O)=O)c1,train,15
O=C(NCCc1c[nH]c2ccccc12)c1cccc(Nc2ncccn2)c1,train,5
O=C(NCCc1c[nH]c2ccccc12)c1cccnc1,train,5
O=C(NCCc1c[nH]c2ccccc12)c1snnc1-c1ccccc1,train,4
O=C(NCCc1c[nH]cn1)C1CN(C(c2ccccc2)c2ccccc2)C1,train,9
O=C(NCCc1ccc(O)cc1)C(c1ccccc1)n1cnnn1,train,5
O=C(NCCc1ccc(O)cc1)C1CCC2=Nc3ccc(Br)cc3CN21,train,4
O=C(NCCc1ccc(O)cc1)c1ccc(Cl)cc1,test,9
O=C(NCCc1ccc(O)cc1)c1ccc2[nH]c(C(F)(F)F)nc2c1,train,9
O=C(NCCc1ccccc1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,test,4
O=C(NCCc1ccccc1)N1CCN(Cc2nc(-c3ccco3)cs2)CC1,train,3
O=C(NCCc1ccccc1)NCCc1ccccc1,train,5
O=C(NCCc1ccccc1)c1cc(-c2cccnc2)cnc1NCC1CC1,test,1
O=C(NCCc1ccccc1)c1cc(-c2cccnc2)nc2ccccc12,train,9
O=C(NCCc1ccccc1)c1cccc(C(O)=NO)c1,train,12
O=C(NCCc1ccccn1)c1cccc(N2CCNC(c3ccccc3)C2)n1,train,5
O=C(NCCc1ccn(-c2ccccc2)n1)C1CCCCC1,train,1
O=C(NCCc1ccncc1)c1cc(-c2ccccn2)nc2ccccc12,train,16
O=C(NCCc1ccncc1)c1cc(-c2ccncc2)nc2ccccc12,train,14
O=C(NCCc1ccncc1)c1cnc(OC2CCOC2)c(Cl)c1,train,12
O=C(NCCc1csc(-c2ccc(F)cc2)n1)c1cc2c(nn1)CCC2,val,5
O=C(NCCc1csc(-c2ccccc2)n1)C(c1ccccc1)c1ccccc1,train,5
O=C(NCCc1csc(-c2ccccc2)n1)c1ccccc1,train,1
O=C(NCCc1csc(-c2ccccn2)n1)C(c1ccccc1)c1ccccc1,train,5
O=C(NCCc1csc(-c2cccnc2)n1)C(c1ccccc1)c1ccccc1,train,5
O=C(NCCc1csc(-c2ccncc2)n1)C(c1ccccc1)c1ccccc1,train,6
O=C(NCCc1n[nH]c(-c2ccc3c(c2)OCO3)n1)c1ccc(F)c(Cl)c1,train,14
O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)c1ccccc1,val,12
O=C(NCCc1nc2ccccc2[nH]1)C(c1ccccc1)n1cnnn1,train,14
O=C(NCCc1ncc(C(F)(F)F)cc1Cl)c1ccccc1C(F)(F)F,train,19
O=C(NCCn1cc(-c2ccco2)cn1)c1cnn(-c2ccccc2)n1,train,4
O=C(NCCn1ccc(-c2ccccn2)n1)c1cc(C2CC2)on1,val,8
O=C(NCCn1ccc2ccoc2c1=O)c1ccc2nccnc2c1,train,5
O=C(NCCn1cccc1)C1CCC(Cn2cnc3ccccc3c2=O)CC1,test,8
O=C(NCCn1cccn1)c1ccc(N2CCCCS2(=O)=O)cc1Cl,train,11
O=C(NCCn1nc(C(F)(F)F)c2c1CCCC2)C1CC1,train,5
O=C(NCCn1nc(C(F)(F)F)ccc1=O)c1ccc(N2CCCCC2)nn1,train,4
O=C(NCCn1ncc2c(N3CCCCCC3)ncnc21)C1CC(=O)N(c2ccccc2)C1,test,13
O=C(NCCn1ncc2c(NCc3ccco3)ncnc21)c1ccc(F)cc1F,train,19
O=C(NCCn1nnc2ccc(F)cc2c1=O)c1cnc2ccccc2n1,train,4
O=C(NCc1cc(-c2ccsc2)cs1)C1CCOCC1,train,4
O=C(NCc1cc(Cl)cc(Cl)c1)c1c(C(F)(F)F)nc2ccccn12,train,1
O=C(NCc1cc2ccccc2[nH]1)c1ccc(COc2ccccc2Cl)o1,train,12
O=C(NCc1cc[nH]n1)c1cc(C2CCNCC2COc2ccc3c(c2)OCO3)ccc1F,train,11
O=C(NCc1ccc(-c2ccoc2)cc1)c1ccc(Br)o1,train,4
O=C(NCc1ccc(Cl)cc1)NC1CCN(C2CCOCC2)C1,train,1
O=C(NCc1ccc(Cl)cc1)c1ccccc1C(=O)NCc1ccc(Cl)cc1,train,16
O=C(NCc1ccc(F)cc1)C1CCN(S(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1,train,13
O=C(NCc1ccc(F)cc1)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)C2C1,train,11
O=C(NCc1ccc(N2CCCC2=O)cc1)c1nnn(Cc2ccccc2)c1-n1cccc1,train,3
O=C(NCc1ccc(OC(F)(F)F)cc1)C1COCC(=O)N1Cc1cccs1,train,6
O=C(NCc1ccc(Oc2ccccc2)cc1)c1nc(-c2cc(Br)c(O)c(Br)c2)no1,train,5
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1,val,23
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cnc2[nH]ncc2c1,train,15
O=C(NCc1ccc2c(c1)OCO2)C12CC3CC(C1)CC(n1cncn1)(C3)C2,train,8
O=C(NCc1ccc2c(c1)OCO2)N1CCCC2=CC3CC(CN4CCCCC34)C21,train,57
O=C(NCc1ccc2c(c1)OCO2)c1c(Cl)cccc1Cl,train,2
O=C(NCc1cccc(C(F)(F)F)c1)c1cc2n(n1)CCCC2,train,4
O=C(NCc1cccc(CNC(=O)c2cnccn2)c1)c1cnccn1,train,5
O=C(NCc1cccc(O)c1)Nc1nc(-c2ccncc2)cs1,test,11
O=C(NCc1cccc(O)c1)c1cc2cc(F)ccc2[nH]1,train,14
O=C(NCc1ccccc1)C1=Cc2cc(Br)ccc2OC=C1,train,10
O=C(NCc1ccccc1)C1CCCN1C(=O)C1CCCCC1,train,6
O=C(NCc1ccccc1)NC1CCCCC1,train,11
O=C(NCc1ccccc1)NC1c2ccccc2CSc2ccccc21,train,13
O=C(NCc1ccccc1)c1c(O)[nH]c2ccccc2c1=O,train,3
O=C(NCc1ccccc1)c1ccc(NCCC(=O)c2cc3ccccc3oc2=O)cc1,train,6
O=C(NCc1ccccc1)c1csc(Nc2ccncn2)n1,train,10
O=C(NCc1ccccc1Cl)c1cc(C2CCOCC2)ncn1,train,3
O=C(NCc1ccccc1F)c1ccc2c(c1)Sc1ncccc1C(=O)N2C1CC1,train,17
O=C(NCc1ccccn1)C1CN(S(=O)(=O)c2cccs2)CC12CCCCC2,train,15
O=C(NCc1ccccn1)Nc1nnc(-c2ccco2)o1,train,8
O=C(NCc1ccccn1)c1[nH]ncc1I,train,10
O=C(NCc1cccnc1)Nc1ccc([N+](=O)[O-])cc1,val,9
O=C(NCc1cccnc1N1CCCC1)c1cccnc1OC1CCOC1,train,7
O=C(NCc1ccco1)C1CCCN(S(=O)(=O)c2c[nH]c(C(=O)N3CCCCCC3)c2)C1,train,9
O=C(NCc1ccco1)N1CCN(Cc2ccc(Cl)s2)CC1,val,1
O=C(NCc1ccco1)c1cc(C2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)[nH]n1,train,13
O=C(NCc1ccco1)c1cc2ccccc2oc1=O,train,3
O=C(NCc1ccco1)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2,train,16
O=C(NCc1cccs1)N(CCc1cccs1)Cc1cccnc1,val,5
O=C(NCc1cccs1)N1C2CCC1CC(n1c(O)ccc1O)C2,train,5
O=C(NCc1cccs1)N1CCc2sc(Cl)cc2C1,train,5
O=C(NCc1cccs1)c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1,train,2
O=C(NCc1ccnc(N2CCCC2=O)c1)OCc1cccnc1,val,5
O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2CC3CCC(C2)O3)cc1,train,19
O=C(NCc1ccoc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,train,2
O=C(NCc1cncc(N2CCCC2=O)c1)c1cncc(F)c1,train,14
O=C(NCc1nc2ccccc2[nH]1)c1ccc2nc(C3CC3)cn2n1,val,10
O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl,train,11
O=C(NCc1nccc(N2CCCCC2)n1)c1cccs1,train,5
O=C(NCc1ncccc1F)c1coc(CCNCCc2nc3ccccc3[nH]2)n1,train,8
O=C(NCc1nccnc1-c1ccsc1)OC1CCCC1,train,4
O=C(NCc1nnc2n1CCCC2)c1cc(-c2cccs2)[nH]n1,train,11
O=C(NCc1nnc2n1CCCCC2)c1ccc(-c2ccc(F)cc2)o1,val,1
O=C(NCc1nnnn1C1CCCCC1)c1c(F)cccc1F,train,10
O=C(NCc1noc(C2CCCC2)n1)c1coc(C2CC2)n1,train,5
O=C(NN1C(=O)c2cc(Br)ccc2NC1c1ccc2c(c1)OCO2)c1ccncc1,val,5
O=C(NN1CCCCC1)c1nn(-c2ccc(Cl)cc2Cl)c(-c2ccc(C#Cc3ccc(C(F)(F)F)cc3)s2)c1CNS(=O)(=O)N1CCCC1,test,9
O=C(NN=C(CC(=O)c1cccs1)C(F)(F)F)c1cccnc1,train,5
O=C(NN=C(c1ccccc1)c1cccnc1)c1ccc(Cl)cc1Cl,train,6
O=C(NN=C1CC2CCC1C2)c1ccccc1Br,train,5
O=C(NN=CC1CCCCC1)c1ccc(C(=O)NN=CC2CCCCC2)o1,val,15
O=C(NN=CC=Cc1ccc2c(c1)OCO2)c1ccncc1,train,7
O=C(NN=Cc1c(O)ccc2ccccc12)c1ccccc1O,train,10
O=C(NN=Cc1c(O)ccc2ccccc12)c1ccncc1,test,10
O=C(NN=Cc1cc(Br)cc(Br)c1OC(=O)c1cccc(F)c1)c1ccc2c(c1)OCO2,train,7
O=C(NN=Cc1cc(N=Nc2cccc(C(F)(F)F)c2)ccc1O)c1ccc2c(c1)OCO2,val,4
O=C(NN=Cc1cc(N=Nc2cccc3ccccc23)ccc1O)c1ccc2c(c1)OCO2,train,4
O=C(NN=Cc1cc(O)c(O)cc1O)c1cc2ccccc2cc1O,train,5
O=C(NN=Cc1ccc(Br)s1)C1CCCCC1,train,10
O=C(NN=Cc1ccc(C=NNC(=O)c2cc(O)cc(O)c2)cc1)c1cc(O)cc(O)c1,train,7
O=C(NN=Cc1ccc(COc2ccc(Br)cc2)o1)c1ccc2c(c1)OCO2,train,10
O=C(NN=Cc1ccc(O)c(O)c1)c1cc2ccccc2cc1O,train,10
O=C(NN=Cc1ccc(O)c([N+](=O)[O-])c1)c1cc(O)cc(O)c1,train,10
O=C(NN=Cc1ccc(Oc2nc(Cl)ncc2F)cc1)c1cccc(Br)c1,train,10
O=C(NN=Cc1ccc(Sc2ccccn2)o1)c1cccc(F)c1,train,13
O=C(NN=Cc1ccc(Sc2nc3ccccc3c(=O)n2-c2ccccc2)o1)c1ccncc1,train,8
O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,train,7
O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,train,8
O=C(NN=Cc1ccccn1)c1ccc(OC2CCCC2)cc1,train,11
O=C(NN=Cc1cccs1)c1ccc(C(=O)NN=Cc2cccs2)nc1,train,10
O=C(NN=Cc1ccncc1)c1ccc(COc2ccccc2Br)cc1,train,10
O=C(NN=Cc1ccoc1)c1sc2cccc(Cl)c2c1Cl,val,5
O=C(NN=Cc1coc2ccccc2c1=O)c1cccnc1,test,9
O=C(NNC(=O)C1C2CCCCC21)Nc1ccc(Cl)cc1,train,14
O=C(NNC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O)C1CCCNC1,val,9
O=C(NNC(=O)c1cc2cc(Br)ccc2oc1=O)c1ccccc1I,train,5
O=C(NNC(=S)Nc1ccccc1)NNC(=S)Nc1ccccc1,train,10
O=C(NNS(=O)(=O)c1ccccc1)c1cc(-c2ccnnc2)ccc1F,train,8
O=C(NNS(=O)(=O)c1ccccc1F)c1cc(F)cc(-c2ccccn2)c1,test,10
O=C(NNc1cc(O)n(-c2ccc(F)c(Cl)c2)c1O)c1ccncc1,train,11
O=C(NNc1cccc(Cl)n1)c1cn2cc(C(F)(F)F)cc(Cl)c2n1,train,11
O=C(NNc1ccccc1)NNc1ccccc1,train,1
O=C(NNc1ccccc1)c1ccncc1,train,9
O=C(NNc1nc2cc(F)ccc2n2cccc12)c1cnccn1,train,14
O=C(NOCC(O)CO)c1cc(Br)c(F)c(F)c1Nc1ccc(I)cc1F,train,8
O=C(NOCC(O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,train,7
O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,train,7
O=C(NOCCO)c1cc(CN2OCCCC2=O)c(F)c(F)c1Nc1ccc(I)cc1F,train,9
O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F,train,9
O=C(NS(=O)(=O)C=Cc1ccccc1)c1ccc(F)cc1Cl,val,16
O=C(NS(=O)(=O)C=Cc1cccs1)c1ccc(F)cc1Br,val,11
O=C(NS(=O)(=O)N1CCC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F,val,10
O=C(NS(=O)(=O)c1ccc(Br)s1)c1ccc(Cl)cc1Cl,val,5
O=C(Nc1[nH]nc2cc(Br)ccc12)c1cc(-c2cccnc2)[nH]n1,train,10
O=C(Nc1c(C(=O)Nc2ccccc2)c2ccccc2[nH]c1=O)c1ccccc1,train,6
O=C(Nc1c(C(=O)Nc2ccccc2)c2ccccc2n(Cc2ccc(F)cc2)c1=O)c1ccccc1,test,6
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,train,8
O=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1cc(-c2ccccc2)on1,train,1
O=C(Nc1c(S(=O)(=O)c2ccccc2)csc1Br)c1ccccc1Cl,train,3
O=C(Nc1c[nH]nc1-c1ccccn1)c1nn(C2CCNCC2)cc1Cl,train,10
O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1,train,11
O=C(Nc1cc(-c2cccc(CN3CCOCC3)c2)ccc1N1CCOCC1)c1c[nH]c(=O)cc1C(F)(F)F,train,12
O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc([N+](=O)[O-])cc1,train,12
O=C(Nc1cc(-c2ccsc2)no1)c1ccc(F)c(F)c1,train,5
O=C(Nc1cc(C(=O)N2CCCC2)ccc1N1CCCC1)C1CCCCC1,train,5
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1c(Br)cc(Br)cc1-c1nn[nH]n1,train,3
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(Br)cc1-c1nn[nH]n1,val,9
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1O,train,4
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(Cl)ccc1OP(=O)(O)O,train,7
O=C(Nc1cc(C(F)(F)F)ccc1C(F)(F)F)c1cc(Br)ccc1O,train,5
O=C(Nc1cc(C(F)(F)F)ccc1N1CCCCC1)c1ccncc1,train,5
O=C(Nc1cc(C(F)(F)F)ccc1N1CCN(Cc2ccccn2)CC1)c1ccc(-c2ccncc2)o1,train,10
O=C(Nc1cc(C(F)(F)F)ccc1O)Nc1cc(C(F)(F)F)ccc1O,train,8
O=C(Nc1cc(Cl)cc(Cl)c1)Nc1cc(Cl)cc(Cl)c1,train,5
O=C(Nc1cc(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1Cl,train,5
O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1,test,17
O=C(Nc1cc(Cl)ccc1Cl)c1c2c(nn1C1CCS(=O)(=O)C1)CCC2,train,8
O=C(Nc1cc(Cl)ccc1O)Nc1cc(C(F)(F)F)ccc1Cl,train,7
O=C(Nc1cc(Cl)nc(Cl)c1)NC1CCCCCC1,train,15
O=C(Nc1cc(F)c(F)cc1C(=O)O)c1ccc(-n2ccnc2)nn1,val,9
O=C(Nc1cc(F)ccc1F)N1CCCC(c2nc(C3CC3)no2)C1,train,4
O=C(Nc1cc(N2CCCCC2)ncn1)NC1(C(F)(F)F)Oc2ccccc2O1,train,5
O=C(Nc1cc(O)cc(C(=O)O)c1)Nc1ccc2ccccc2c1,test,14
O=C(Nc1cc(Oc2cc(F)c(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)ccn1)C1CC1,train,12
O=C(Nc1cc2c3c(c1)CCC(=O)N3CCC2)c1ccccc1Br,train,10
O=C(Nc1cc2cc[nH]c2cn1)c1ccccc1,train,10
O=C(Nc1cc2nn(-c3ccccc3)nc2cc1Cl)c1ccc2c(c1)OCO2,train,4
O=C(Nc1cc[nH]c(=O)n1)c1ccccc1,train,4
O=C(Nc1cc[nH]n1)c1c(F)cccc1F,train,13
O=C(Nc1ccc(-c2cc[nH]n2)cc1)c1nccc(C(F)(F)F)n1,train,10
O=C(Nc1ccc(-c2ccccc2C(F)(F)F)s1)C(F)(F)F,val,4
O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)C1CCCN1,train,5
O=C(Nc1ccc(-c2cn3cccnc3n2)cc1)c1ccccc1F,train,4
O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1=COCCO1,train,5
O=C(Nc1ccc(-n2cnnn2)cc1)c1cc(=O)c2ccc(Br)cc2o1,train,5
O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1ccncc1F,train,11
O=C(Nc1ccc(-n2nc(C(F)(F)F)cc2OC(F)F)cc1)c1ccncc1F,train,9
O=C(Nc1ccc(Br)cc1)C1=Cc2ccccc2OC1,train,6
O=C(Nc1ccc(Br)cc1)C1CCCN(c2ncc(-c3cccc(F)c3)cn2)C1,train,5
O=C(Nc1ccc(Br)cc1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,train,7
O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O,train,4
O=C(Nc1ccc(Br)cc1)c1ccc(Br)c(S(=O)(=O)NCc2ccccc2)c1,train,7
O=C(Nc1ccc(C(=O)OCC2CCCN3CCCCC23)cc1)c1ccccc1,train,9
O=C(Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1)c1cc(Cl)ccc1O,train,3
O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2ccccc2)cc1,train,12
O=C(Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)cc2[nH]c(C(F)(F)F)nc12,train,4
O=C(Nc1ccc(C(F)(F)F)cn1)N1CCN(c2ncccc2C(F)(F)F)CC1,train,5
O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1,train,8
O=C(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1ccccc1Cl,test,11
O=C(Nc1ccc(C2=NCCN2)cc1)c1ccc(C(=O)Nc2ccc(C3=NCCN3)cc2)c(Cl)c1,train,8
O=C(Nc1ccc(CN2CCOCC2)cc1)c1ccc(-c2cccc(Cl)c2)o1,train,6
O=C(Nc1ccc(CP(=O)(O)O)cc1)C1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,train,10
O=C(Nc1ccc(Cl)c(-c2nc3ncccc3o2)c1)C(F)(F)F,train,9
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(Cl)c(C(F)(F)F)c1,test,1
O=C(Nc1ccc(Cl)c(Cl)c1)C1CCC(n2c(O)c3c(c2O)C2CCC3C2)CC1,train,11
O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccc2nnsc2c1,train,11
O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O,val,7
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl,train,8
O=C(Nc1ccc(Cl)cc1)C1CCCN(C(=O)c2cccc(-c3ccco3)c2)C1,val,16
O=C(Nc1ccc(Cl)cc1)C1CN(C(=O)c2cccc(-c3ccco3)c2)CC(F)(F)C1,train,13
O=C(Nc1ccc(Cl)cc1)N1CCN(c2cccc3[nH]ccc23)CC1,train,4
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,train,60
O=C(Nc1ccc(Cl)cc1)Nc1ccccc1SCc1cc(=O)[nH]c(=O)[nH]1,train,10
O=C(Nc1ccc(Cl)cc1)c1cc(Br)ccc1O,train,5
O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1O,train,5
O=C(Nc1ccc(Cl)cc1)c1cc2ccccc2cc1OP(=O)(O)O,val,5
O=C(Nc1ccc(Cl)cc1)c1ccc2c(c1O)C(=O)c1ccccc1C2=O,val,4
O=C(Nc1ccc(Cl)cc1B(O)O)c1ccc(Oc2ccc(C(F)(F)F)cc2)nc1,train,5
O=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1ccncc1,train,31
O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ccccc1O,val,8
O=C(Nc1ccc(Cl)cc1Cl)c1c(O)[nH]c2ccccc2c1=O,train,4
O=C(Nc1ccc(Cl)nc1)c1ccc(F)c(F)c1,val,13
O=C(Nc1ccc(F)c(-c2nc3cc(-c4ccccc4)cnc3[nH]2)c1)N1CCCC1,train,3
O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1,train,10
O=C(Nc1ccc(F)c(F)c1F)NC12CC3CC(CC(C3)C1)C2,train,17
O=C(Nc1ccc(F)cc1)N1CCC(c2nnc(-c3ccco3)s2)CC1,train,15
O=C(Nc1ccc(F)cc1)Nc1ccc(Cl)c([N+](=O)[O-])c1,val,10
O=C(Nc1ccc(F)cc1)c1cccc(Oc2cccc(C(F)(F)F)c2)n1,train,43
O=C(Nc1ccc(F)cc1)c1cnc(SCc2cc(OC(F)(F)F)ccc2B(O)O)nc1,train,14
O=C(Nc1ccc(F)cc1F)C(NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1,train,13
O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1,train,61
O=C(Nc1ccc(F)cc1F)c1ncn(-c2ccc(F)c(F)c2)n1,train,10
O=C(Nc1ccc(I)cc1)C(Cc1c[nH]c2ccccc12)NC(=O)C(c1ccccc1)c1ccccc1,val,8
O=C(Nc1ccc(I)cc1)N1CCC(n2c(=O)[nH]c3c(Br)cccc32)CC1,val,9
O=C(Nc1ccc(I)cc1)c1ccc([N+](=O)[O-])o1,test,9
O=C(Nc1ccc(N2CCN(C3CCCC3)C2=O)nc1)c1cc(F)cc(F)c1,train,10
O=C(Nc1ccc(N2CCNCC2)cc1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1,train,1
O=C(Nc1ccc(N2CCNCC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F,train,1
O=C(Nc1ccc(O)c(C(=O)O)c1)c1cccc(NC(=O)c2ccco2)c1,val,10
O=C(Nc1ccc(O)cc1)c1ccccc1O,val,5
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCC(O)C2)c(-c2cc[nH]n2)c1,train,18
O=C(Nc1ccc(OCCN2CCCCC2)cc1)C1(n2cnnn2)CCCCC1,train,9
O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,train,6
O=C(Nc1ccc(Oc2ccccc2)cc1)c1cccc([N+](=O)[O-])c1C(=O)O,train,9
O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C(c1ccccc1)c1ccccc1,train,16
O=C(Nc1ccc(SCCCC(=O)N2CCC(Cc3ccccc3)CC2)nn1)C1CC1,train,8
O=C(Nc1ccc(SCCN2CCCC2)nn1)c1cccc(F)c1,train,11
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,train,14
O=C(Nc1ccc([N+](=O)[O-])cc1O)Nc1ccccc1Br,test,4
O=C(Nc1ccc2[nH]c(=O)oc2c1)C(=O)N1CCC(Cc2ccc(F)cc2)CC1,train,5
O=C(Nc1ccc2[nH]ccc2c1)c1cc2cc(F)ccc2n1Cc1cccc(F)c1,train,13
O=C(Nc1ccc2[nH]ccc2c1)c1ccccc1,train,12
O=C(Nc1ccc2[nH]nc(-c3ccc4[nH]ccc4c3)c2c1)c1c(Cl)cccc1Cl,test,9
O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)C1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1,train,9
O=C(Nc1ccc2c(=O)c3cccc(Cl)c3oc2c1)c1cccc(F)c1,train,11
O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc2c1)c1ccccc1,test,5
O=C(Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1)Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,val,12
O=C(Nc1ccc2c(c1)B(O)OC2)c1ccccc1C(F)(F)F,train,2
O=C(Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2)c1ccn2nnnc2c1,train,27
O=C(Nc1ccc2c(c1)COC2=O)c1ccc(OC(F)(F)C(F)C(F)(F)F)cc1,test,4
O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F,train,3
O=C(Nc1ccc2c(c1)N(C(=O)C1CCCO1)CC2)C1CC1,train,10
O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc(Cl)c(C(F)(F)F)c1,train,10
O=C(Nc1ccc2c(c1)OCCO2)c1ccc(CNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1,val,10
O=C(Nc1ccc2c(c1)oc1ccccc12)c1ccc([N+](=O)[O-])o1,train,4
O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)cc1Cl,train,3
O=C(Nc1ccc2ncccc2c1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,train,4
O=C(Nc1ccc2ncccc2c1)Nc1ccc2ncccc2c1,train,6
O=C(Nc1ccc2nn(-c3ccc(Cl)cc3)nc2c1)c1ccc2c(c1)OCCO2,train,8
O=C(Nc1ccc2oc(-c3ccccc3Cl)nc2c1)c1ccc2c(c1)OCCO2,val,5
O=C(Nc1cccc(-c2ccc(NCCCN3CCCC3)nc2)c1)c1ccccc1,train,1
O=C(Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3Cl)no2)c1)Nc1ccc(NC(=O)C2CC2)c(C(F)(F)F)c1,train,18
O=C(Nc1cccc(Br)c1)N1CCN(Cc2nc3cccnc3n2-c2ccccc2)CC1,train,12
O=C(Nc1cccc(Br)c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,train,6
O=C(Nc1cccc(C(F)(F)F)c1)Nc1cc(S(=O)(=O)NC2CC2)ccc1-c1ccsc1,train,17
O=C(Nc1cccc(C(F)(F)F)c1)OCCc1ccccn1,train,4
O=C(Nc1cccc(C(F)(F)F)c1)c1cc(=O)[nH]c2ccccc12,train,4
O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O,train,4
O=C(Nc1cccc(C(F)(F)F)c1)c1cc2ccccc2oc1=O,train,4
O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2cc(Oc3cc(CO)ncn3)ccc12,train,13
O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,train,11
O=C(Nc1cccc(Cl)c1)C1C2CCCCC21,train,12
O=C(Nc1cccc(Cl)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1,train,16
O=C(Nc1cccc(Cl)c1)c1ccccn1,train,5
O=C(Nc1cccc(Cl)c1)c1cnc(N2CCN(c3ccncc3)CC2)c(Cl)c1,train,1
O=C(Nc1cccc(Cl)c1Cl)c1c(O)[nH]c2ccccc2c1=O,val,4
O=C(Nc1cccc(Cl)c1Cl)c1ccc(OC2CCSC2)nc1,train,3
O=C(Nc1cccc(N2CCCCC2=O)c1)Nc1ccccc1Cl,train,10
O=C(Nc1cccc(NCc2ccncc2)c1)c1ccccc1Cl,train,10
O=C(Nc1cccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)c1)C1CC1,train,8
O=C(Nc1cccc(Nc2ncc(Br)c(NCCc3c[nH]cn3)n2)c1)N1CCCC1,train,6
O=C(Nc1cccc(Nc2nccc(Nc3cccc(C(F)(F)F)c3)n2)c1)C1CC1,test,13
O=C(Nc1cccc(OC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)c1)c1ccco1,train,13
O=C(Nc1cccc(OC(F)(F)F)c1)N1CCCC(c2nnc3ccccn23)C1,train,18
O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O,test,9
O=C(Nc1cccc([N+](=O)[O-])c1)c1cccc(S(=O)(=O)N2CCCCCC2)c1,train,13
O=C(Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12)c1ccc(OCCCCc2ccccc2)cc1,train,19
O=C(Nc1cccc2cccnc12)c1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)cc1,train,5
O=C(Nc1ccccc1)C(O)C(O)C(=O)Nc1ccccc1,val,1
O=C(Nc1ccccc1)C12CC1C(=NO)c1ccccc1O2,train,5
O=C(Nc1ccccc1)C1=Cc2ccccc2OC1,train,6
O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1,train,23
O=C(Nc1ccccc1)N1CCC(Cc2cnc3ccccc3c2)CC1,test,1
O=C(Nc1ccccc1)N1CCC(N2C(=O)COCC2=O)CC1,train,5
O=C(Nc1ccccc1)N1CCN(c2cccc3[nH]ccc23)CC1,train,4
O=C(Nc1ccccc1)Nc1[nH]nc2nnc(-c3ccccc3)c(-c3ccccc3)c12,test,1
O=C(Nc1ccccc1)Nc1ccc(-c2ccc(C(=O)C3CCCC3C(=O)O)cc2)cc1,train,18
O=C(Nc1ccccc1)Nc1ccc2[nH]c(-c3cscn3)nc2c1,train,10
O=C(Nc1ccccc1)Nc1ccccc1,train,18
O=C(Nc1ccccc1)Nc1ccnc(Cl)c1,train,32
O=C(Nc1ccccc1)Nc1cnns1,train,22
O=C(Nc1ccccc1)c1c(O)c(Cl)c(Cl)c(Cl)c1Cl,test,4
O=C(Nc1ccccc1)c1cc(Cl)ccc1O,train,11
O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,train,16
O=C(Nc1ccccc1)c1ccc(-c2cc3ccncc3cc2OC2CCNCC2)s1,train,1
O=C(Nc1ccccc1)c1ccc(NC(=O)c2ccc(Cl)cc2Cl)cc1,test,5
O=C(Nc1ccccc1)c1ccc(Nc2nnc(-c3ccc(O)cc3)c3ccccc23)cc1,train,22
O=C(Nc1ccccc1)c1ccccc1,train,1
O=C(Nc1ccccc1)c1ccccc1I,train,31
O=C(Nc1ccccc1)c1ccccc1NC(=O)c1ccccc1C(=O)O,train,5
O=C(Nc1ccccc1)c1ccccc1O,train,12
O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl,test,50
O=C(Nc1ccccc1-c1ccccc1)c1c(O)c2cccc3c2n(c1=O)CCC3,train,5
O=C(Nc1ccccc1-c1cn2c(CN3CCC(O)C3)csc2n1)c1ccc2ccccc2c1,train,14
O=C(Nc1ccccc1-c1cn2c(CN3CCNCC3)csc2n1)c1cnc2ccccc2n1,train,11
O=C(Nc1ccccc1-c1nc2c(C(=O)O)cccc2o1)c1ccccc1,train,1
O=C(Nc1ccccc1Br)NC1CCN(c2ccc(C(F)(F)F)cn2)C1,train,19
O=C(Nc1ccccc1C(=O)NC1CCCCNC1=O)c1cc2ccccc2s1,train,9
O=C(Nc1ccccc1C(=O)Nc1ccc(CCO)cc1)c1ccc([N+](=O)[O-])cc1,train,6
O=C(Nc1ccccc1C(=O)O)c1cc(S(=O)(=O)c2ccccc2)ccc1Cl,train,4
O=C(Nc1ccccc1C(F)(F)F)C1CN(C(=O)c2cccs2)C1,train,14
O=C(Nc1ccccc1Cl)N1CCN(c2cnn3cnnc3c2)CC1,test,13
O=C(Nc1ccccc1Cl)c1ccc(Nc2nc(Cl)ncc2F)cc1,train,11
O=C(Nc1ccccc1F)C1=Cc2ccccc2OC1,train,4
O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O,train,11
O=C(Nc1ccccc1OC(=O)c1ccccc1)c1ccccc1,train,1
O=C(Nc1ccccc1OC(F)(F)F)c1cnn(-c2ccccn2)c1C(F)(F)F,train,5
O=C(Nc1ccccc1OCC1CCCO1)c1cc(Cl)cc(Cl)c1,train,5
O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1,train,12
O=C(Nc1ccccc1[N+](=O)[O-])C1Cc2ccccc2CN1S(=O)(=O)c1ccc(F)cc1,train,6
O=C(Nc1ccccn1)C(Cc1ccccc1)NC(=O)C1COc2ccccc2O1,train,9
O=C(Nc1cccn2nc(C3CCC3)nc12)c1ccc(C(F)(F)F)s1,train,10
O=C(Nc1cccn2nnnc12)C(Cc1ccccc1)n1cccc1,train,5
O=C(Nc1cccnc1)N1CCC(Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,train,16
O=C(Nc1cccnc1)NC1CC(=O)N(c2ccc(Cl)cc2)C1,train,17
O=C(Nc1cccnc1)c1c(O)c2cccc3c2n(c1=O)CC3,train,1
O=C(Nc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1,train,11
O=C(Nc1cccnc1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1,train,12
O=C(Nc1cccnc1)c1cccs1,train,6
O=C(Nc1cccnc1)c1cnn2c1NC(c1ccco1)CC2C(F)(F)F,train,10
O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,train,5
O=C(Nc1cccnn1)N1CCN(c2nccc(-c3ccc(F)c(F)c3)n2)CC1,train,1
O=C(Nc1cccs1)N(Cc1cnc2ccccn12)C1CC1,train,10
O=C(Nc1ccn(C2CC(O)C(CO)O2)c(=O)n1)c1ccccc1,train,19
O=C(Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1)c1ccccc1,train,8
O=C(Nc1ccn(Cc2c(F)cccc2C(F)(F)F)n1)c1c(F)cccc1F,train,5
O=C(Nc1ccn(Cc2ccc(O)cc2C(F)(F)F)n1)c1c(F)cccc1F,train,18
O=C(Nc1ccnc(-c2cccnc2)n1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,train,1
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl,test,15
O=C(Nc1ccncc1)C(=O)c1cn(Cc2ccc(Cl)cc2)c2ccccc12,train,4
O=C(Nc1ccncc1)c1cc([N+](=O)[O-])ccc1Cl,train,12
O=C(Nc1ccncc1)c1cn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cnn(C3CCNCC3)c12,val,15
O=C(Nc1cnc(-c2ccncc2F)c(-c2cccnc2)n1)C1CC1,train,12
O=C(Nc1cnc(Cl)nc1)c1ccc(F)c(F)c1,train,6
O=C(Nc1cnc(N2CCCCCC2)nc1)c1cc(F)ccc1F,train,11
O=C(Nc1cnc2ccccc2c1)c1cccc(-n2cnnn2)c1,train,1
O=C(Nc1cnccc1Cl)N1CCN(Cc2ccc3c(c2)OC(F)(F)O3)CC1,train,7
O=C(Nc1cncnc1)n1c(O)cc2cc(Cl)c(Cl)cc21,train,1
O=C(Nc1cnn(CC2CCCCO2)c1)c1ccc2[nH]ccc2c1,train,9
O=C(Nc1cnn(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)c1)c1cc(-c2ccco2)on1,train,12
O=C(Nc1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12)N1CCC(O)C1,train,12
O=C(Nc1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12)Oc1ccccc1,train,5
O=C(Nc1n[nH]c(CCc2ccccc2)n1)c1ccc2cc[nH]c2c1,val,5
O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1,train,9
O=C(Nc1nc(-c2ccc(O)c(O)c2)c(-c2ccccc2)s1)c1ccc(O)c(O)c1,train,10
O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1ccc2c(c1)OCO2,train,5
O=C(Nc1nc(-c2ccccc2)cs1)C1Cc2ccccc2CN1S(=O)(=O)c1cccs1,train,10
O=C(Nc1nc(-c2ccccn2)cs1)C1CC1c1ccccc1F,train,1
O=C(Nc1nc(-c2ccccn2)cs1)c1cncn1-c1ccccc1,train,1
O=C(Nc1nc(=O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,train,6
O=C(Nc1nc(=O)n(Cc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1,val,8
O=C(Nc1nc(CN2CCc3ccccc3C2)cs1)c1ccc(-n2c(O)ccc2O)cc1,train,10
O=C(Nc1nc2c(s1)CCCC2)c1ccc2c(c1)OCO2,train,5
O=C(Nc1nc2cc(C(F)(F)F)cc(NC3CC3)n2n1)c1cccnc1,test,1
O=C(Nc1nc2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2s1)c1ccccc1,train,8
O=C(Nc1nc2ccc3scnc3c2s1)c1ccc2ccccc2c1,train,9
O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1,train,5
O=C(Nc1nc2ccccc2[nH]1)c1cccc(-n2cccc2)c1,train,9
O=C(Nc1nc2ccccc2[nH]1)c1cccc([N+](=O)[O-])c1,train,9
O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1,train,5
O=C(Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1)C1CC1,train,8
O=C(Nc1ncc(Cc2ccc(F)cc2)s1)C1COc2ccccc2C1,train,8
O=C(Nc1ncc(SCCN2CCCC2)s1)C1(c2ccc(S(=O)(=O)C3CC3)cc2)CC1C1CCCCC1,train,10
O=C(Nc1ncc([N+](=O)[O-])s1)c1ccccc1O,train,4
O=C(Nc1nccs1)C(Cc1ccccc1)NC(=O)C1COc2ccccc2O1,test,10
O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccc(-c3ccc(N4CCNCC4)cc3)cc2C1=O,train,9
O=C(Nc1nccs1)C(c1cc(F)ccc1O)N1Cc2ccccc2C1=O,train,10
O=C(Nc1nccs1)c1ccc(-c2ccc(Cl)cc2Cl)o1,train,10
O=C(Nc1nccs1)c1ccc2c(c1)OCO2,train,5
O=C(Nc1ncn(Cc2ccccc2F)n1)c1ccc2c(c1)OCO2,train,2
O=C(Nc1nnc(-c2ccc(Cl)cc2)o1)c1cccc(C(F)(F)F)c1,train,1
O=C(Nc1nnc(-c2ccc(Cl)s2)o1)c1ccc(Cl)s1,train,1
O=C(Nc1nnc(-c2ccc(F)cc2)o1)N1CCc2ccccc2C1,test,9
O=C(Nc1nncs1)c1ccc(S(=O)(=O)c2ccccc2)cc1,val,10
O=C(Nc1sc2c(c1C(=O)NC1CCS(=O)(=O)C1)CCC2)c1csnn1,train,9
O=C(Nc1sc2c(c1CN1CCN(C(=O)c3ccco3)CC1)CCCC2)c1ccccc1F,train,9
O=C(Nc1snnc1-c1ccccc1)C1CCCN1,train,10
O=C(Nn1cnnc1)c1ccc(-n2c(O)c3c(c2O)C2C=CC3C2)cc1,train,10
O=C(O)C#CC(=O)O,train,1
O=C(O)C#Cc1ccccc1,val,4
O=C(O)C(=C1OC(=O)C(=c2cc(O)c3oc(O)c4cc(C5C(=O)OC(=C(C(=O)O)c6ccc(O)cc6)C5=O)cc2c43)C1=O)c1ccc(O)cc1,train,1
O=C(O)C(=C1OC(=O)C(c2ccccc2)C1=O)c1ccccc1,test,3
O=C(O)C(=Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)c1ccccc1,train,5
O=C(O)C(=Cc1ccccc1)c1ccccc1,train,4
O=C(O)C(=O)C(=O)O,train,8
O=C(O)C(=O)C(O)C(O)C(O)CO,train,31
O=C(O)C(=O)C1CC=CCC1,train,1
O=C(O)C(=O)CC(O)C(O)CO,train,1
O=C(O)C(=O)CO,train,2
O=C(O)C(=O)CS,train,7
O=C(O)C(=O)Cc1c[nH]c2ccccc12,train,41
O=C(O)C(=O)Cc1ccc(O)cc1,train,30
O=C(O)C(=O)Cc1cccc(O)c1,train,6
O=C(O)C(=O)Cc1ccccc1,train,10
O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2,train,15
O=C(O)C(=O)O,train,1
O=C(O)C(=O)c1ccccc1,train,10
O=C(O)C(=O)c1cn(Cc2ccccc2)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc12,train,5
O=C(O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1,train,3
O=C(O)C(CC(=O)c1ccccc1)=Nc1ccc(OC(F)(F)F)cc1,train,4
O=C(O)C(CO)OP(=O)(O)O,train,17
O=C(O)C(CO)c1ccccc1,train,14
O=C(O)C(COP(=O)(O)O)OP(=O)(O)O,test,1
O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)c2ccccc2C1=O,train,5
O=C(O)C(Cc1c[nH]c2ccccc12)NCc1ccccc1F,train,8
O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1,train,9
O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(Cl)cc1,train,5
O=C(O)C(Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(F)cc1,train,5
O=C(O)C(Cc1c[nH]c2ccccc12)Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],train,4
O=C(O)C(Cc1c[nH]cn1)N1C(=O)c2ccccc2C1=O,test,7
O=C(O)C(Cc1ccc(Nc2nccc3ccncc23)cc1)N=C1C(Br)C(=O)C12CCCCC2,train,5
O=C(O)C(Cc1ccc(O)c(O)c1)OC(=O)C1C(C(=O)OC(Cc2ccc(O)c(O)c2)C(=O)O)C(c2ccc(O)c(O)c2)C1c1ccc(O)c(O)c1,train,11
O=C(O)C(Cc1ccc(O)cc1)C(=O)O,train,1
O=C(O)C(Cc1ccc(O)cc1)NCC1(O)OC(CO)C(O)C1O,train,1
O=C(O)C(Cc1ccccc1)=NC(=O)C(c1ccccc1)c1oc(O)c(-c2ccccc2)c1O,train,5
O=C(O)C(Cc1ccccc1)CN(O)C(=O)Cc1ccccc1,train,9
O=C(O)C(Cc1ccccc1)N1C(=O)c2ccccc2C1=O,train,5
O=C(O)C(Cc1ccccc1)NC(=O)C1CCCN1,val,15
O=C(O)C(Cc1ccccc1)NC(=O)C1CCCN1C(=O)OCc1ccccc1,train,5
O=C(O)C(Cc1ccccc1)NC(=O)C1COc2ccccc2O1,train,5
O=C(O)C(Cc1ccccc1)NC(=O)N1CCN(C(=O)C2COc3ccccc3O2)CC1,train,11
O=C(O)C(Cc1ccccc1)NC(=O)N1CCN(C(=O)NC(Cc2ccccc2)C(=O)O)CC1,train,9
O=C(O)C(Cc1ccccc1)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1,test,7
O=C(O)C(Cc1ccccc1)NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1,train,5
O=C(O)C(Cc1ccccc1)NC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,train,9
O=C(O)C(Cc1ccccc1)NC(=O)N1CCc2ccccc21,train,10
O=C(O)C(Cc1ccccc1)NCC1(O)OC(CO)C(O)C1O,train,4
O=C(O)C(Cc1ccccc1)NCc1c(O)ccc2c(-c3ccccc3)cc(=O)oc12,train,4
O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Br)c2ccccc12,train,5
O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccc2ccccc2c1,train,5
O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1,train,5
O=C(O)C(Cc1ccccc1)NS(=O)(=O)c1ccccc1C(F)(F)F,train,5
O=C(O)C(Cc1ccccc1)Nc1cc(-c2ccc(OCc3ccccc3)cc2)ncn1,train,10
O=C(O)C(Cc1ccccc1)Nc1ncccn1,train,9
O=C(O)C(Cc1ccccc1)Nc1ncnc2ccccc12,train,13
O=C(O)C(Cc1ccccc1)OS(=O)(=O)O,train,2
O=C(O)C(Cc1ccccc1)n1cccc1,train,3
O=C(O)C(Cc1ccccc1[N+](=O)[O-])=NNc1nc(-c2ccc(Cl)c(Cl)c2)cs1,train,28
O=C(O)C(Cl)(Cl)Cl,train,1
O=C(O)C(Cl)Cl,train,2
O=C(O)C(F)(F)C(F)(F)C(F)(Cl)Cl,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(Cl)Cl,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O,val,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)O,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,6
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)Cl,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,test,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)Cl,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,12
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)Cl,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,7
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)Cl,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,6
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)Cl,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,val,6
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)Cl,test,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl,train,2
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,14
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F,test,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,10
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=CC(F)(F)F,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)Cl,test,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,15
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)S(F)(F)(F)(F)F,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,val,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)Cl,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,14
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)Cl,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,test,20
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F,val,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,4
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F,test,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)Cl,train,1
O=C(O)C(F)(F)C(F)(F)C(F)(F)F,train,2
O=C(O)C(F)(F)C(F)(F)C(F)(F)OC(F)(F)F,train,1
O=C(O)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,train,1
O=C(O)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F,train,1
O=C(O)C(F)(F)C(F)(F)C(F)=CC(F)(F)F,train,1
O=C(O)C(F)(F)C(F)(F)F,train,2
O=C(O)C(F)(F)C(F)(F)OC(F)(F)F,test,1
O=C(O)C(F)(F)C(F)=C(F)C(F)=C(F)F,test,1
O=C(O)C(F)(F)C(F)=C(F)F,train,1
O=C(O)C(F)(F)C(F)=CC(F)(F)F,train,1
O=C(O)C(F)(F)C(F)OC(F)(F)C(F)(F)C(F)(F)OC(F)(F)F,train,3
O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F,train,1
O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F,train,1
O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(F)F,train,1
O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CC(O)(F)F,val,1
O=C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)F,train,1
O=C(O)C(F)(F)CC(F)(F)CC(F)F,train,1
O=C(O)C(F)(F)F,train,3
O=C(O)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(Cl)C(F)(F)F,train,5
O=C(O)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(Cl)C(F)(F)F,train,6
O=C(O)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(Cl)C(F)(F)F,train,5
O=C(O)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(OC(F)(F)C(F)(Cl)C(F)(F)F)C(F)(F)F,train,4
O=C(O)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(Cl)C(F)(F)F,train,3
O=C(O)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(OC(F)(F)C(F)(Cl)C(F)(F)F)C(F)(F)F,train,3
O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F,train,1
O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,train,1
O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)F,train,1
O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,train,1
O=C(O)C(F)(F)OC(F)(F)C(F)(F)C(F)F,train,1
O=C(O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,6
O=C(O)C(F)(F)OC(F)(F)C(F)(F)OC(F)(F)F,train,2
O=C(O)C(F)(F)OC(F)(F)C(F)=C(F)C(F)(F)F,train,1
O=C(O)C(F)(F)OC(F)(F)OC(F)(F)OC(F)(F)F,train,1
O=C(O)C(F)(F)OC1(F)OC(F)(F)OC1(F)OC(F)(F)F,test,4
O=C(O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F,train,1
O=C(O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F,train,3
O=C(O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F,train,5
O=C(O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F,train,3
O=C(O)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F)C(F)(F)F,train,6
O=C(O)C(F)=C(F)C(F)=C(F)F,train,1
O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,val,1
O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,val,1
O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,val,1
O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
O=C(O)C(F)C(F)(F)C(F)(F)C(F)(F)F,train,2
O=C(O)C(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)=C(F)F,train,1
O=C(O)C(F)C(F)(F)C(F)(F)F,train,2
O=C(O)C(F)C(F)=C(F)C(F)=C(F)F,val,1
O=C(O)C(NCc1ccccc1)c1c[nH]c2ccccc12,train,4
O=C(O)C(O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
O=C(O)C(O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,val,1
O=C(O)C(O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
O=C(O)C(O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
O=C(O)C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
O=C(O)C(O)C(F)(F)CC(F)(F)CC(F)(F)CC(F)(F)CS(=O)(=O)O,train,1
O=C(O)C(O)C(O)(Cc1ccc(O)cc1)C(=O)O,train,36
O=C(O)C(O)C(O)C(=O)O,train,39
O=C(O)C(O)C(O)C(O)C(O)C(=O)O,train,44
O=C(O)C(O)C(O)C(O)C(O)C(O)CO,test,2
O=C(O)C(O)C(O)C(O)C(O)CO,train,42
O=C(O)C(O)C(O)C(O)C(O)COP(=O)(O)O,train,17
O=C(O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,train,10
O=C(O)C(O)C(O)CO,test,11
O=C(O)C(O)C1CC1CCCCCCO,val,1
O=C(O)C(O)CCO,val,13
O=C(O)C(O)CCc1ccc(O)cc1,train,13
O=C(O)C(O)CO,train,23
O=C(O)C(O)COP(=O)(O)O,train,17
O=C(O)C(O)Cc1c[nH]c2ccccc12,train,52
O=C(O)C(O)Cc1ccc(O)cc1,test,54
O=C(O)C(O)Cc1ccccc1,train,47
O=C(O)C(O)Cn1ccnc1,train,1
O=C(O)C(O)c1ccc(O)c(O)c1,val,26
O=C(O)C(O)c1ccc(O)c2ccsc12,train,5
O=C(O)C(O)c1ccc(O)cc1,train,22
O=C(O)C(O)c1cccc(O)c1,train,11
O=C(O)C(O)c1ccccc1,train,31
O=C(O)C(OS(=O)(=O)O)c1ccccc1,train,2
O=C(O)C(Oc1ccc2ccc(=O)oc2c1)c1ccccc1,test,1
O=C(O)C(c1ccccc1)C1CCCCN1,train,26
O=C(O)C(c1ccccc1)c1ccccc1,test,1
O=C(O)C(c1ccccc1Cl)N1CCc2sccc2C1,train,23
O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1,train,5
O=C(O)C1(Cc2cccc(Nc3nccs3)n2)CCC(Oc2cccc(Cl)c2F)CC1,train,10
O=C(O)C1(NC(CO)Cc2ccccc2)CCCC1,train,10
O=C(O)C1(O)CC(O)C(O)C(O)C1,train,61
O=C(O)C1(O)c2ccccc2-c2ccccc21,train,3
O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1,train,1
O=C(O)C1=C(CSc2nnnn2CS(=O)(=O)O)CSC2C(NC(=O)C(O)c3ccccc3)C(=O)N12,train,5
O=C(O)C1=CC(C=CN2c3cc(O)c(OC4OC(CO)C(O)C(O)C4O)cc3CC2C(=O)O)CC(C(=O)O)=N1,train,1
O=C(O)C1=CC(O)C(O)C(C(=O)O)O1,train,1
O=C(O)C1=CC(O)C(O)C(O)C1,train,52
O=C(O)C1=CC(O)C(O)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c3)c2)C1,train,5
O=C(O)C1=CC(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1,train,8
O=C(O)C1=CC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1,val,7
O=C(O)C1=CCCCC1,val,1
O=C(O)C1=CCCNC1,train,2
O=C(O)C1=CCNCC1,train,7
O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)=CC(O)C12,val,17
O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C(CO)=CCC12,train,89
O=C(O)C1=COC(OC2OC(CO)C(O)C(O)C2O)C2C1C=CC2(O)CO,train,20
O=C(O)C1C(=CCO)OC2CC(=O)N21,train,1
O=C(O)C1C(C(=O)O)C(c2ccc(O)c(O)c2)C1c1ccc(O)c(O)c1,val,1
O=C(O)C1C(C(=O)O)C(c2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2)C1c1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1,train,1
O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,train,8
O=C(O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,train,27
O=C(O)C1C2C=CC(C2)C1C(=O)Nc1ccc(Cl)c(Cl)c1,train,9
O=C(O)C1C2CC(Sc3ccccc3[N+](=O)[O-])C(Cl)C2c2cc(Cl)cc3c2N1CC1CC=CC31,val,4
O=C(O)C1C2CC3C(OC(=O)C31)C2Cl,train,4
O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F,train,10
O=C(O)C1C2CCC(O2)C1C(=O)Nc1ccc(F)c(C(F)(F)F)c1,test,5
O=C(O)C1C2CCC(O2)C1C(=O)O,train,2
O=C(O)C1CC(=O)C(O)C(=O)C1,train,11
O=C(O)C1CC(C2CCCCN2)CN2CCCCC12,test,5
O=C(O)C1CC(O)CN1,train,99
O=C(O)C1CC(O)CN1C(=O)C1CCCN1,train,4
O=C(O)C1CC1C(=O)c1ccc(Cl)c(Cl)c1,train,4
O=C(O)C1CC=CCC1C(=O)Nc1cc(Cl)ccc1Cl,train,9
O=C(O)C1CCC(=O)N1CC1(O)OC(CO)C(O)C1O,train,1
O=C(O)C1CCC(C(=O)Nc2ccc(Br)cn2)C1,val,10
O=C(O)C1CCC(C(=O)O)CC1,train,7
O=C(O)C1CCC(C(=O)O)c2cc(S(=O)(=O)O)ccc21,train,1
O=C(O)C1CCC(O)CC1,val,6
O=C(O)C1CCCC(C(=O)O)N1,train,2
O=C(O)C1CCCC2C3CC(CN12)C1CCCCN1C3,test,1
O=C(O)C1CCCCC1C(=O)N1CCc2ccccc2C1CN1C(=O)c2ccccc2C1=O,test,4
O=C(O)C1CCCCC1C(=O)Nc1cc(Cl)cc(Cl)c1,train,5
O=C(O)C1CCCCC1C(=O)O,train,1
O=C(O)C1CCCCN1,train,41
O=C(O)C1CCCCN1O,train,5
O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1,train,5
O=C(O)C1CCCN1,train,46
O=C(O)C1CCCN1C(=O)C1CCCN1,train,1
O=C(O)C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)O,train,9
O=C(O)C1CCCN1C(=O)CCCCCn1c(O)c2n(c1=O)Cc1ccccc1C2,test,1
O=C(O)C1CCCN1C(=O)Nc1ccccc1,train,6
O=C(O)C1CCCN1C(=O)OCc1ccccc1,train,4
O=C(O)C1CCCN1C(=O)c1ccccc1,train,1
O=C(O)C1CCCN1S(=O)(=O)c1cccc2cccc(Cl)c12,train,10
O=C(O)C1CCCN1S(=O)(=O)c1ccccc1,train,5
O=C(O)C1CCCN1c1nc(-c2ccc(Cl)c(Cl)c2)cc(C(F)(F)F)n1,test,6
O=C(O)C1CCN(C(=O)CSc2ccc3nnc(C(F)(F)F)n3n2)CC1,train,9
O=C(O)C1CCN(Cc2cnnn2-c2ccccc2F)CC1,train,11
O=C(O)C1CCN1,train,2
O=C(O)C1CSC(c2cccnc2)N1,train,1
O=C(O)C1CSC(c2nc3ccc(O)cc3s2)=N1,val,2
O=C(O)C1CSC(c2nc3ccc(OS(=O)(=O)O)cc3s2)=N1,train,1
O=C(O)C1CSCN1,train,5
O=C(O)C1Cc2[nH]cnc2CN1,test,8
O=C(O)C1Cc2c([nH]c3ccccc23)C(C(F)(F)C(F)(F)C(F)(F)C(F)F)N1,train,4
O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Cl)cc2)N1,train,6
O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(Cl)cc2Cl)N1,train,10
O=C(O)C1Cc2c([nH]c3ccccc23)C(c2ccc(O)cc2)N1,train,5
O=C(O)C1Cc2c([nH]c3ccccc23)C(c2coc3ccccc3c2=O)N1,train,85
O=C(O)C1Cc2c([nH]c3ccccc23)CN1,train,8
O=C(O)C1Cc2ccccc2CN1,train,9
O=C(O)C1NCCC1O,train,3
O=C(O)C1NCCc2c1[nH]c1ccccc21,train,8
O=C(O)C1Nc2c(I)cccc2C2C=CCC12,train,4
O=C(O)C1Nc2c(O)cc(Cl)c([N+](=O)[O-])c2C2=CCCC21,train,2
O=C(O)C1OC(Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)C(O)C(O)C1O,train,1
O=C(O)C1OC(O)C(O)C(O)C1O,train,45
O=C(O)C1OC(OC2C(C(=O)O)OC(O)C(O)C2O)C(O)C(O)C1O,train,1
O=C(O)C1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c3)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,train,1
O=C(O)C1OC(OC2C(Oc3cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc4c3)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,test,2
O=C(O)C1OC(OC2C(Oc3ccc(-c4cc(=O)c5c(O)cc(O)cc5o4)cc3)OC(C(=O)O)C(O)C2O)C(O)C(O)C1O,test,3
O=C(O)C1OC(OP(=O)(O)OP(=O)(O)OCC2OC(n3ccc(=O)[nH]c3=O)C(O)C2O)C(O)C(O)C1O,val,16
O=C(O)C1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O,train,95
O=C(O)C1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O,train,132
O=C(O)C1OC(Oc2c(-c3ccccc3)cc(O)c(-c3ccccc3)c2O)C(O)C(O)C1O,test,15
O=C(O)C1OC(Oc2c(O)cccc2O)C(O)C(O)C1O,train,1
O=C(O)C1OC(Oc2c[nH]c3ccc(Br)c(Cl)c23)C(O)C(O)C1O,train,4
O=C(O)C1OC(Oc2c[nH]c3ccccc23)C(O)C(O)C1O,train,12
O=C(O)C1OC(Oc2cc(-c3cc(=O)c4c(O)cc(O)cc4o3)ccc2O)C(O)C(O)C1O,train,64
O=C(O)C1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1O,train,86
O=C(O)C1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,train,106
O=C(O)C1OC(Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2)C(O)C(O)C1O,train,100
O=C(O)C1OC(Oc2cc(O)c3c(=O)cc(-c4ccccc4)oc3c2O)C(O)C(O)C1O,train,1
O=C(O)C1OC(Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O,train,123
O=C(O)C1OC(Oc2cc3oc(-c4ccccc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O,train,67
O=C(O)C1OC(Oc2ccc(-c3cc(=O)c4c(O)cc(OC5OC(C(=O)O)C(O)C(O)C5O)cc4o3)cc2)C(O)C(O)C1O,train,2
O=C(O)C1OC(Oc2ccc(-c3oc4cc(O)c(C5OC(CO)C(O)C(O)C5O)c(O)c4c(=O)c3C3OC(CO)C(O)C(O)C3O)cc2)C(O)C(O)C1O,train,4
O=C(O)C1OC(Oc2ccc(S(=O)(=O)c3ccc(O)cc3)cc2)C(O)C(O)C1O,train,3
O=C(O)C1OC(Oc2ccccc2)C(O)C(O)C1O,train,10
O=C(O)C=C(CC(=O)O)C(=O)O,train,47
O=C(O)C=C(CCc1ccc(Cl)cc1)c1ccccc1,test,3
O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,val,1
O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,val,1
O=C(O)C=C(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,5
O=C(O)C=CC(=O)CC(=O)O,train,1
O=C(O)C=CC(=O)N1CCN(c2ccccc2Cl)CC1,train,6
O=C(O)C=CC(=O)Nc1ccc(-c2ccc(NC(=O)C=CC(=O)O)cc2)cc1,val,5
O=C(O)C=CC(=O)Nc1cccc(C(F)(F)F)c1,test,1
O=C(O)C=CC(=O)O,train,117
O=C(O)C=CC(=O)c1ccc(Cl)cc1,train,2
O=C(O)C=CC1=CC(=O)C(=O)CC12C1=C(Cc3cc(O)c(O)cc32)C(=O)OC1c1ccc(O)c(O)c1,val,1
O=C(O)C=CC1=CC(=O)C(=O)CC12c1cc(O)c(O)cc1C(O)C1C(=O)OC(c3ccc(O)c(O)c3)C12,train,1
O=C(O)C=CC=CC(=O)O,train,3
O=C(O)C=CC=Cc1ccc2c(c1)OCO2,train,14
O=C(O)C=CC=Cc1ccccc1,train,18
O=C(O)C=CCC(=O)O,val,1
O=C(O)C=CCCCCCCCC(=O)O,train,4
O=C(O)C=CCCCCCCCCC(=O)O,train,10
O=C(O)C=Cc1c(Cl)cccc1Cl,train,2
O=C(O)C=Cc1c[nH]c2ccccc12,train,31
O=C(O)C=Cc1c[nH]cn1,train,61
O=C(O)C=Cc1cc(O)cc(O)c1,train,5
O=C(O)C=Cc1cc([N+](=O)[O-])ccc1Cl,train,2
O=C(O)C=Cc1cc2c(cc1OC1OC(CO)C(O)C(O)C1O)OCO2,train,26
O=C(O)C=Cc1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)cc1,test,4
O=C(O)C=Cc1ccc(Cl)c(Cl)c1,train,4
O=C(O)C=Cc1ccc(Cl)cc1,train,3
O=C(O)C=Cc1ccc(Cn2ccnc2)cc1,train,22
O=C(O)C=Cc1ccc(F)cc1,train,4
O=C(O)C=Cc1ccc(O)c(O)c1,train,195
O=C(O)C=Cc1ccc(O)c(O)c1C(=Cc1ccc(O)c(O)c1)C(=O)O,train,5
O=C(O)C=Cc1ccc(O)c(OC2OC(C(=O)O)C(O)C(O)C2O)c1,train,12
O=C(O)C=Cc1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1,train,6
O=C(O)C=Cc1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)O)C(c1ccc(O)c(O)c1)O2,train,11
O=C(O)C=Cc1ccc(O)cc1,train,73
O=C(O)C=Cc1ccc(OC2OC(C(=O)O)C(O)C(O)C2O)c(O)c1,test,4
O=C(O)C=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1,train,1
O=C(O)C=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,17
O=C(O)C=Cc1ccc(OS(=O)(=O)O)cc1,val,2
O=C(O)C=Cc1ccc(S(=O)(=O)N2CCCC2)cc1,train,4
O=C(O)C=Cc1ccc([N+](=O)[O-])cc1,train,2
O=C(O)C=Cc1ccc2c(c1)OC(C(=O)O)C(c1ccc(O)c(O)c1)O2,train,7
O=C(O)C=Cc1ccc2c(c1)OC(C(O)c1ccc(O)c(O)c1)O2,train,1
O=C(O)C=Cc1ccc2c(c1)OCO2,train,3
O=C(O)C=Cc1ccc2occc2c1OC1OC(CO)C(O)C(O)C1O,train,12
O=C(O)C=Cc1cccc(Cl)c1,train,2
O=C(O)C=Cc1cccc(O)c1,train,42
O=C(O)C=Cc1cccc([N+](=O)[O-])c1,test,2
O=C(O)C=Cc1ccccc1,train,162
O=C(O)C=Cc1ccccc1O,train,15
O=C(O)C=Cc1ccccc1OC1OC(CO)C(O)C(O)C1O,train,20
O=C(O)C=Cc1ccccc1OCc1ccccc1,train,3
O=C(O)C=NC(=O)C1CCCCC1,train,1
O=C(O)C=NC(=O)CCC(=O)O,train,5
O=C(O)C=NC(=O)CCc1ccccc1,test,35
O=C(O)C=c1c(O)c(O)ccc1=CCC(=O)OC(Cc1ccc(O)c(O)c1)C(=O)O,train,9
O=C(O)CC(=O)C(=O)O,train,3
O=C(O)CC(=O)N1CCN(c2ccccc2Cl)CC1,train,6
O=C(O)CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,val,10
O=C(O)CC(=O)O,test,39
O=C(O)CC(=O)OCC1OC(Oc2c(-c3cc(O)c(O)cc3O)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O,train,1
O=C(O)CC(=O)OCC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O,train,36
O=C(O)CC(=O)OCC1OC(Oc2c(-c3ccc(O)c(O)c3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(O)C(O)C1O,train,3
O=C(O)CC(=O)OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(OC4OC(CO)C(O)C(O)C4O)cc(O)c3c2=O)C(O)C(O)C1O,val,2
O=C(O)CC(=O)OCC1OC(Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)C(O)C(O)C1O,train,13
O=C(O)CC(=O)OCC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c2)C(O)C(O)C1O,train,3
O=C(O)CC(=O)OCC1OC(Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)C(O)C(O)C1O,train,2
O=C(O)CC(=O)OCC1OC(Oc2ccc3c(=O)c(-c4ccc(O)cc4)coc3c2)C(O)C(O)C1O,train,14
O=C(O)CC(=O)OCC1OC(Oc2ccc3c(c2)OCC2c4cc5c(cc4OC32)OCO5)C(O)C(O)C1O,train,11
O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O,val,3
O=C(O)CC(C(=O)O)C(O)C(=O)O,train,29
O=C(O)CC(C(=O)O)S(=O)(=O)O,train,3
O=C(O)CC(C(=O)O)n1c(O)c(C2=c3cc(Br)ccc3=NC2=O)sc1=S,train,7
O=C(O)CC(CC(=O)O)C(=O)O,train,17
O=C(O)CC(CCc1ccccc1)OC1OC(CO)C(O)C(O)C1O,train,12
O=C(O)CC(CNC(=O)Cc1c[nH]c2ccccc12)c1ccc(Cl)cc1,val,8
O=C(O)CC(Cc1ccccc1)C(=O)O,test,7
O=C(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,2
O=C(O)CC(NC(=O)C(Cc1cc(=O)[nH]c2ccccc12)NC(=O)c1ccc(Cl)cc1)C(=O)O,train,10
O=C(O)CC(NC(=O)CP(=O)(O)O)C(=O)O,train,5
O=C(O)CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,train,19
O=C(O)CC(NC(=O)Cc1ccccc1)C(=O)O,train,1
O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)O,val,5
O=C(O)CC(NC(=O)OCc1ccccc1)c1ccccc1,train,4
O=C(O)CC(NCCNC(CC(=O)O)C(=O)O)C(=O)O,train,1
O=C(O)CC(NCc1ccccc1)C(=O)O,train,4
O=C(O)CC(Nc1nc(-c2ccccc2)nc2ccccc12)C(=O)O,train,10
O=C(O)CC(Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O)C(=O)O,train,10
O=C(O)CC(Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O)C(=O)O,train,9
O=C(O)CC(O)(CC(=O)O)C(=O)O,train,103
O=C(O)CC(O)(CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)C(=O)O,train,47
O=C(O)CC(O)(CC(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1)C(=O)OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,72
O=C(O)CC(O)C(=O)O,val,228
O=C(O)CC(O)CC(=O)O,train,9
O=C(O)CC(O)CC(O)C=Cc1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1,train,18
O=C(O)CC(c1ccccc1)c1ccccn1,train,6
O=C(O)CC1(C(=O)O)CCCCC1,train,21
O=C(O)CC1(CC(=O)Nc2ccc(C(F)(F)F)cc2)CCCC1,train,5
O=C(O)CC1(CNC(=O)CCc2c[nH]c3ccccc23)CCCCC1,test,10
O=C(O)CC1(Cn2cnnn2)CCCCC1,train,9
O=C(O)CC1(O)C(=O)Nc2ccccc21,val,6
O=C(O)CC1(O)CC(CCCCCCc2ccc(Cl)cc2Cl)OC1=O,train,4
O=C(O)CC1C(=O)OC2C(COC(=O)c3cc(O)c(O)c(O)c3)OC(OC(=O)c3cc(O)c(O)c(O)c3)C(OC(=O)c3cc(O)c(O)c4c3C1C(O)C(=O)O4)C2OC(=O)c1cc(O)c(O)c(O)c1,train,74
O=C(O)CC1C(=O)OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C1C(O)C(=O)O4)C(OC(=O)c1cc(O)c(O)c(O)c1)O3,test,69
O=C(O)CC1C(C(=O)O)=COC(OC2OC(CO)C(O)C(O)C2O)C1=CCOC(=O)C=Cc1ccc(O)cc1,train,13
O=C(O)CC1CC(C(=O)c2ccccc2)=C2SCCN2C1=O,train,10
O=C(O)CC1CC(c2ccccc2)=NO1,val,3
O=C(O)CC1CCC(=O)C1CC=CCCO,val,9
O=C(O)CC1CCC(=O)C1CC=CCCOC1OC(CO)C(O)C(O)C1O,val,13
O=C(O)CC1CCC(=O)C1CC=CCCOS(=O)(=O)O,train,3
O=C(O)CC1CCC(NC(=O)Cc2cccs2)B(O)O1,train,5
O=C(O)CC1CCC(c2ccc(-c3ccc(Nc4ccc(C(F)(F)F)nc4)cn3)cc2)CC1,test,10
O=C(O)CC1CCC(c2ccc(NC(=O)c3nnc(Nc4ccc(F)c(F)c4)o3)cc2)CC1,test,9
O=C(O)CC1CCC2(CC1)CCN(c1cc(OC(F)(F)F)ccc1Cl)CC2,train,8
O=C(O)CC1CCCN1,test,2
O=C(O)CC1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21,train,5
O=C(O)CC1CCn2c1c(Sc1ccc(Cl)cc1)c1ccc(F)cc12,test,3
O=C(O)CC=CCC(=O)O,train,6
O=C(O)CC=CCCCCCCCCO,test,1
O=C(O)CCC(=O)C(=O)O,val,24
O=C(O)CCC(=O)Cc1ccccc1,train,19
O=C(O)CCC(=O)N1CCCC1C(=O)O,train,1
O=C(O)CCC(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,train,5
O=C(O)CCC(=O)N1CCN(c2ccccc2Cl)CC1,train,6
O=C(O)CCC(=O)N1CCc2[nH]cnc2C1c1cccc2[nH]ccc12,train,10
O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1cccc([N+](=O)[O-])c1,train,5
O=C(O)CCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O,train,15
O=C(O)CCC(=O)NC(Cc1ccccc1)C(=O)O,train,10
O=C(O)CCC(=O)NCCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)Cc1ccccc1,val,1
O=C(O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)Cc1ccccc1,train,1
O=C(O)CCC(=O)NCCc1c[nH]c2ccccc12,train,5
O=C(O)CCC(=O)Nc1ccc(Br)cn1,val,15
O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,val,11
O=C(O)CCC(=O)Nc1ccc2c(cnn2C(=O)c2ccccc2)c1,train,10
O=C(O)CCC(=O)O,train,35
O=C(O)CCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1,train,3
O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,train,2
O=C(O)CCC(=O)c1ccc(F)cc1,train,8
O=C(O)CCC(=O)c1ccc2oc3ccccc3c2c1,train,3
O=C(O)CCC(=O)c1cccnc1,train,1
O=C(O)CCC(C(=O)O)n1c(O)csc1=S,test,5
O=C(O)CCC(CCC(=O)O)c1ccc(S(=O)(=O)O)cc1,train,1
O=C(O)CCC(CP(=O)(O)O)C(=O)O,train,10
O=C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,21
O=C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,test,19
O=C(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,19
O=C(O)CCC(F)(F)C(F)(F)C(F)(F)F,train,16
O=C(O)CCC(NC(=O)CCn1nnc2ccccc2c1=O)C(=O)O,train,10
O=C(O)CCC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O,train,22
O=C(O)CCC(NC(=O)Cn1cnc2ccccc2c1=O)C(=O)O,val,5
O=C(O)CCC(NC(=O)Cn1nnc2ccccc2c1=O)C(=O)O,train,10
O=C(O)CCC(NC(=O)OCc1ccccc1)C(=O)O,test,6
O=C(O)CCC(NC(=O)c1ccccc1)C(=O)O,train,4
O=C(O)CCC(NCC1(O)OCC(O)C(O)C1O)C(=O)NC(Cc1ccccc1)C(=O)O,train,1
O=C(O)CCC(Nc1ncnc2ccccc12)C(=O)O,test,10
O=C(O)CCC(O)C(=O)O,train,15
O=C(O)CCC1(c2ccccc2)NC(=O)NC1=O,train,9
O=C(O)CCC1CCC(c2cc(F)ccc2F)(S(=O)(=O)c2ccc(Cl)cc2)CC1,train,12
O=C(O)CCC1OC(=O)C(=O)C1c1ccccc1,train,16
O=C(O)CCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)O,train,1
O=C(O)CCCC(=O)C(=O)O,test,24
O=C(O)CCCC(=O)O,test,21
O=C(O)CCCC(O)C(=O)O,train,8
O=C(O)CCCC(O)C=CC=CC=CC(O)CC=CCCCCCO,train,10
O=C(O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cccc(Cl)c1,val,15
O=C(O)CCCC=CCC=CCC=CCC=CCCCCC(=O)O,val,1
O=C(O)CCCC=CCC=CCC=CCC=CCCCCCO,train,2
O=C(O)CCCCC(=O)CCC1C(=O)CC(O)C1CCC(=O)O,train,1
O=C(O)CCCCC(=O)CCC1C(O)CC(O)C1CCC(=O)O,train,1
O=C(O)CCCCC(=O)NCC(=O)O,test,1
O=C(O)CCCCC(=O)O,train,59
O=C(O)CCCCC(=O)OCCCCO,train,2
O=C(O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCO,test,3
O=C(O)CCCCC(CCSCc1ccccc1)SCc1ccccc1,val,5
O=C(O)CCCCC(O)CC(=O)O,train,2
O=C(O)CCCCC(S)CCS,train,2
O=C(O)CCCCC1CCSS1,test,32
O=C(O)CCCCC1SCC2NC(=O)NC21,train,172
O=C(O)CCCCC=CCC(O)C=CC=CC=CC(O)CCCC(=O)O,train,1
O=C(O)CCCCCC(=O)NN=Cc1ccccc1C(=O)O,train,10
O=C(O)CCCCCC(=O)O,test,50
O=C(O)CCCCCC(O)CCC(=O)O,train,1
O=C(O)CCCCCC1CC1CC(=O)O,train,1
O=C(O)CCCCCCC(=O)NCC(=O)O,val,24
O=C(O)CCCCCCC(=O)O,train,66
O=C(O)CCCCCCC(C=CCC=CCCCO)OO,train,1
O=C(O)CCCCCCC(O)C(O)CCCCCCC(O)CCCCO,train,1
O=C(O)CCCCCCC(O)C=CCC=CCCCCCCO,train,2
O=C(O)CCCCCCC(O)C=CCCCCCCCO,test,1
O=C(O)CCCCCCC(O)CC(=O)O,val,4
O=C(O)CCCCCCCC(=O)CCC(=O)O,test,7
O=C(O)CCCCCCCC(=O)O,train,65
O=C(O)CCCCCCCC(=O)OCC(O)CO,train,20
O=C(O)CCCCCCCC(O)C(O)C(=O)O,train,5
O=C(O)CCCCCCCC(O)C(O)CCCCCCCC(O)CCCCO,val,4
O=C(O)CCCCCCCC(O)C(O)CCCCCCO,train,14
O=C(O)CCCCCCCC(O)CCCCCCCCO,train,4
O=C(O)CCCCCCCCC(=O)O,train,72
O=C(O)CCCCCCCCC(O)C=CCCCCCCCCCO,val,2
O=C(O)CCCCCCCCC=CCC=CCC=CCCO,train,1
O=C(O)CCCCCCCCCC(=O)O,test,10
O=C(O)CCCCCCCCCCC(=O)CCCCC(=O)O,train,5
O=C(O)CCCCCCCCCCC(=O)O,train,17
O=C(O)CCCCCCCCCCCC(=O)O,train,15
O=C(O)CCCCCCCCCCCCC(=O)O,val,10
O=C(O)CCCCCCCCCCCCC1C=CCC1,train,106
O=C(O)CCCCCCCCCCCCCCC(=O)O,train,39
O=C(O)CCCCCCCCCCCCCCCCC(=O)O,train,7
O=C(O)CCCCCCCCCCCCCCCO,test,20
O=C(O)CCCCCCCCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2,train,10
O=C(O)CCCCCCCCCCCNC(=O)NC1CCCCC1,train,23
O=C(O)CCCCCCCCCCCO,train,14
O=C(O)CCCCCCCCCO,train,23
O=C(O)CCCCCCCCCc1ccc(S(=O)(=O)O)cc1,train,16
O=C(O)CCCCCCCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,train,15
O=C(O)CCCCCCCNC(=O)c1ccccc1O,train,15
O=C(O)CCCCCCCc1ccc(S(=O)(=O)O)cc1,val,17
O=C(O)CCCCCNC(=O)c1ccccc1,train,1
O=C(O)CCCCCO,train,2
O=C(O)CCCCN(CCc1ccccc1OCc1ccc(CCc2ccccc2)cc1)Cc1ccc(C(=O)O)cc1,test,21
O=C(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,13
O=C(O)CCCCc1ccc(O)c(O)c1,train,1
O=C(O)CCCCc1ccc(O)cc1,train,2
O=C(O)CCCCc1ccccc1,train,14
O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1,train,10
O=C(O)CCCN1CCCC1=O,train,8
O=C(O)CCCNC(=O)C(Cc1ccccc1)NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCC3,train,8
O=C(O)CCCO,val,2
O=C(O)CCCOc1ccc(Cl)cc1Cl,train,16
O=C(O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,13
O=C(O)CCCc1c[nH]c2ccccc12,test,74
O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccc2ncsc2c1,test,9
O=C(O)CCCc1ccccc1,val,7
O=C(O)CCCc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccccc2)o1,test,9
O=C(O)CCN(C1(C(O)=NO)CCCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1,train,17
O=C(O)CCN(O)C(=O)CCCCCCCCC1CC1,train,1
O=C(O)CCN1C(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S,test,2
O=C(O)CCN1CCc2ccccc2C1c1cccs1,train,5
O=C(O)CCNC(=O)N1CCN(C(=O)CCc2c[nH]c3ccccc23)CC1,train,10
O=C(O)CCNC(=O)c1ccc(Cl)cc1,val,36
O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,train,5
O=C(O)CCNC(=O)c1ccccc1,train,9
O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1,train,11
O=C(O)CCNc1cc(N2CCc3ccccc3CC2)nc(-c2cccnc2)n1,train,8
O=C(O)CCO,test,10
O=C(O)CCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)C(F)(F)C(F)(F)C(F)(F)F,test,1
O=C(O)CCP(=O)(O)O,val,2
O=C(O)CCSC(SCCc1ccccc1)c1ccc(C=Cc2ccnc3cc(Cl)ccc23)cc1,train,10
O=C(O)CCSCCC(=O)O,train,3
O=C(O)CCSc1nnc(-c2cccc3ccccc23)o1,train,10
O=C(O)CC[N+](=O)[O-],train,13
O=C(O)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,14
O=C(O)CCc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12,train,5
O=C(O)CCc1c(O)[nH]c(C(=O)O)cc1=O,train,1
O=C(O)CCc1c[nH]c2ccccc12,train,45
O=C(O)CCc1c[nH]cn1,train,2
O=C(O)CCc1cc(C(=O)c2ccc(OC3CCCC3)cc2O)ccc1OCc1ccc2c(=O)[nH]oc2c1,train,10
O=C(O)CCc1cc(O)cc(O)c1,train,7
O=C(O)CCc1cc(O)cc(OC2OC(C(=O)O)C(O)C(O)C2O)c1,train,7
O=C(O)CCc1cc(O)cc(OS(=O)(=O)O)c1,test,5
O=C(O)CCc1cc2ccoc2cc1OC1OC(CO)C(O)C(O)C1O,train,14
O=C(O)CCc1cc2ccoc2cc1OC1OC(COC2OCC(O)(CO)C2O)C(O)C(O)C1O,train,14
O=C(O)CCc1ccc(NCc2cccc(Oc3ccccc3)c2)cc1,train,5
O=C(O)CCc1ccc(O)c(O)c1,val,16
O=C(O)CCc1ccc(O)c(OC2OC(C(=O)O)C(O)C(O)C2O)c1,val,5
O=C(O)CCc1ccc(O)c(OS(=O)(=O)O)c1,test,2
O=C(O)CCc1ccc(O)cc1,test,3
O=C(O)CCc1ccc(O)cc1O,train,9
O=C(O)CCc1cccc(O)c1,train,14
O=C(O)CCc1cccc(O)c1OC1OC(CO)C(O)C(O)C1O,train,14
O=C(O)CCc1cccc(OC2OC(CO)C(O)C(O)C2O)c1O,train,13
O=C(O)CCc1cccc(OS(=O)(=O)O)c1,val,2
O=C(O)CCc1cccc2c1B(O)OC2,train,5
O=C(O)CCc1ccccc1,train,25
O=C(O)CCc1ccccc1O,val,15
O=C(O)CCc1ccccc1OC1OC(CO)C(O)C(O)C1O,val,1
O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,train,15
O=C(O)CCc1nc2ccccc2[nH]1,train,10
O=C(O)CCc1nccc2c1[nH]c1ccccc12,test,10
O=C(O)CCn1c(O)c(C2=c3cc(Cl)ccc3=NC2=O)sc1=S,train,5
O=C(O)CCn1c2c(c3ccccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2,train,9
O=C(O)CN(CC(=O)O)CC(=O)O,val,3
O=C(O)CN(CC(=O)O)c1ccccc1OCCOc1ccccc1N(CC(=O)O)CC(=O)O,train,14
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,train,32
O=C(O)CN(CCO)CCO,train,15
O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,train,4
O=C(O)CNC(=O)C1C(=O)CCN(Cc2ccc(Oc3ccc(Cl)cc3)nc2)C1=O,train,10
O=C(O)CNC(=O)C1CCC(=O)N1,train,1
O=C(O)CNC(=O)C1CCCN1,train,3
O=C(O)CNC(=O)CCCCO,test,1
O=C(O)CNC(=O)CCc1ccccc1,train,18
O=C(O)CNC(=O)Cc1c[nH]c2ccccc12,test,2
O=C(O)CNC(=O)Cc1ccccc1,val,19
O=C(O)CNC(=O)Cc1sc(NN=Cc2c(-c3ccccc3)[nH]c3ccccc23)nc1O,train,11
O=C(O)CNC(=O)OCc1ccccc1,train,3
O=C(O)CNC(=O)c1c(-c2ccccc2)oc2ccc(OCc3ccccc3)cc12,train,9
O=C(O)CNC(=O)c1c(=O)cc(CCc2ccccc2)n2[nH]cnc12,train,10
O=C(O)CNC(=O)c1c(O)c2ccccc2n(Cc2ccccc2)c1=O,train,14
O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC2CC2)c1=O,train,10
O=C(O)CNC(=O)c1c(O)n(C2CCCCC2)c(=O)n(C2CCCCC2)c1=O,train,4
O=C(O)CNC(=O)c1cc(O)cc(O)c1,train,1
O=C(O)CNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,train,1
O=C(O)CNC(=O)c1ccc(Cl)cc1,train,3
O=C(O)CNC(=O)c1ccc(F)cc1,train,3
O=C(O)CNC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1,train,4
O=C(O)CNC(=O)c1ccc(O)cc1,train,17
O=C(O)CNC(=O)c1ccc(OS(=O)(=O)O)cc1,val,2
O=C(O)CNC(=O)c1cccc(F)c1,train,3
O=C(O)CNC(=O)c1cccc(O)c1,train,19
O=C(O)CNC(=O)c1cccc(O)c1O,val,1
O=C(O)CNC(=O)c1cccc(OS(=O)(=O)O)c1,val,2
O=C(O)CNC(=O)c1ccccc1,train,71
O=C(O)CNC(=O)c1ccccc1F,train,3
O=C(O)CNC(=O)c1ccccc1I,train,5
O=C(O)CNC(=O)c1ccccc1O,test,21
O=C(O)CNC(=O)c1cccnc1,train,41
O=C(O)CNC(=O)c1ccco1,train,20
O=C(O)CNC(=O)c1nc(Cl)c2ccccc2c1O,train,4
O=C(O)CNC(=O)c1ncc(-c2cccc(Cl)c2)cc1O,train,9
O=C(O)CNC(CO)(CO)CO,train,2
O=C(O)CNC1CS(=O)(=O)CC1S(=O)(=O)c1ccc(Cl)c(Cl)c1,train,4
O=C(O)CNCP(=O)(O)O,train,3
O=C(O)CNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,7
O=C(O)CNc1cc(O)cc(O)c1,train,3
O=C(O)CNc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)n1,val,7
O=C(O)CNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,test,5
O=C(O)CNc1ccccc1,test,14
O=C(O)CNc1ccccc1Cl,train,3
O=C(O)CNc1ccccc1F,train,11
O=C(O)CO,train,3
O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,train,11
O=C(O)COCC(=O)O,train,2
O=C(O)COCC1CCC(COC(=O)N(c2ccccc2)c2ccc(Cl)cc2)CC1,train,10
O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,train,77
O=C(O)COCCOCCOCC(=O)O,train,22
O=C(O)COCC[N+]1([O-])CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,train,19
O=C(O)CONC(=O)c1ccccc1,train,9
O=C(O)COc1c(Cl)cc(Cl)cc1Cl,test,5
O=C(O)COc1c(Cl)cccc1Cl,test,5
O=C(O)COc1cc(Cl)c(Cl)cc1Cl,test,13
O=C(O)COc1ccc(Br)cc1C=C1SC(=S)N(Cc2cccnc2)C1=O,train,1
O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,train,4
O=C(O)COc1ccc(Cl)cc1,train,3
O=C(O)COc1ccc(Cl)cc1CO,train,4
O=C(O)COc1ccc(Cl)cc1Cl,train,16
O=C(O)COc1ccc2ccccc2c1,train,12
O=C(O)COc1cccc(CCCCCCCCO)c1,train,1
O=C(O)COc1cccc(CN(Cc2ccc(-n3cccn3)cc2)S(=O)(=O)c2cccnc2)c1,test,10
O=C(O)COc1ccccc1C(Nc1ccccn1)c1cc(Cl)c2cccnc2c1O,train,10
O=C(O)COc1ccccc1C1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21,train,23
O=C(O)COc1nc(Cl)c(Cl)cc1Cl,test,9
O=C(O)COc1nn(Cc2ccccc2)c2ccccc12,train,17
O=C(O)CP(=O)(O)O,train,19
O=C(O)CS(=O)(=O)c1ccc(OCc2cccc(-c3ccccc3Cl)c2)cc1,val,4
O=C(O)CSCC(=O)NC1CCSC1=O,train,16
O=C(O)CSc1ccc(Br)c2cccc(Cl)c12,train,3
O=C(O)CSc1nc2[nH]cnc(=O)c2[nH]1,train,6
O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12,train,15
O=C(O)CSc1nnc(COc2ccc(Cl)cc2Cl)o1,train,5
O=C(O)Cc1c(O)[nH]c2ccccc12,train,9
O=C(O)Cc1c(S(=O)(=O)O)[nH]c2ccccc12,train,6
O=C(O)Cc1c[nH]c2ccc(O)cc12,train,62
O=C(O)Cc1c[nH]c2cccc(Cl)c12,test,2
O=C(O)Cc1c[nH]c2ccccc12,train,77
O=C(O)Cc1c[nH]cn1,train,37
O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,train,2
O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,train,6
O=C(O)Cc1cc(O)ccc1Nc1c(Cl)cccc1Cl,train,17
O=C(O)Cc1cc(O)ccc1O,val,25
O=C(O)Cc1cc(O)ccc1OC1OC(CO)C(O)C(O)C1O,train,6
O=C(O)Cc1ccc(-c2ccccc2)cc1,train,6
O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1,train,15
O=C(O)Cc1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1,train,10
O=C(O)Cc1ccc(O)c(O)c1,train,17
O=C(O)Cc1ccc(O)cc1,train,45
O=C(O)Cc1ccc2oc(-c3ccc(NC(=O)C=Cc4ccc(Br)cc4)c(F)c3)nc2c1,val,9
O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(OC4OC(CO)C(O)C(O)C4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2OC2OC(CO)C(O)C(O)C2O)c1,test,15
O=C(O)Cc1cccc(O)c1,val,51
O=C(O)Cc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1,val,15
O=C(O)Cc1cccc(OS(=O)(=O)O)c1,train,1
O=C(O)Cc1cccc2ccccc12,train,1
O=C(O)Cc1ccccc1,train,19
O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl,train,17
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl,train,81
O=C(O)Cc1ccccc1O,train,30
O=C(O)Cc1ccccn1,train,5
O=C(O)Cc1cccnc1,train,5
O=C(O)Cc1cn(C2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c2ccccc12,train,12
O=C(O)Cc1cn(C2OC(CO)C(O)C2O)c(=O)[nH]c1=O,train,17
O=C(O)Cc1cn(C2OCC(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c2ccccc12,train,27
O=C(O)Cc1cn(C2OCC(OC3OC(CO)C(O)C(O)C3O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c2ccccc12,train,10
O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2cscc12,train,5
O=C(O)Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2nccnc12,test,4
O=C(O)Cc1sc2nc3sccc3n2c1-c1ccc(Cl)cc1,train,4
O=C(O)Cn1c(=O)c2c(c3ccccc31)CCC2,train,5
O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21,train,7
O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1cccc3ccccc13)CC2,train,9
O=C(O)Cn1c2ccccc2c(=O)c2ccccc21,train,7
O=C(O)Cn1ccc(=O)[nH]c1=O,train,13
O=C(O)Cn1ccnc1,train,7
O=C(O)Cn1cnc2c(NC(=O)OC(c3ccccc3)c3ccccc3)ncnc21,test,9
O=C(O)Cn1cncn1,train,3
O=C(O)Cn1nnc(-c2cc(N3CCC(Oc4cc(F)ccc4Br)CC3)no2)n1,train,9
O=C(O)Cn1nnc(-c2ccc(CN(CCCCOc3ccc(CN4CCCC4)cc3)CCc3ccccc3)cc2)n1,train,13
O=C(O)P(=O)(O)O,test,1
O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCC(Cc2ccccc2)CC1,train,5
O=C(O)c1c(-c2ccccc2OC(F)(F)F)noc1C1CC1,train,1
O=C(O)c1c(=O)cccc2ssc12,train,1
O=C(O)c1c(Br)cc(Br)c(O)c1Br,train,2
O=C(O)c1c(C(=O)O)c2ccccc2[nH]c1=O,train,59
O=C(O)c1c(CC(O)c2ccc(O)cc2)cccc1OC1OC(CO)C(O)C(O)C1O,train,1
O=C(O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)O,val,1
O=C(O)c1c(Cl)ccc2cc(Cl)cnc12,train,5
O=C(O)c1c(I)cc(I)c(O)c1I,train,2
O=C(O)c1c(O)ccc2nc3ccccc3nc12,train,4
O=C(O)c1c(O)cccc1CCCCc1ccc2c(c1)OCO2,train,1
O=C(O)c1c(O)cccc1O,train,20
O=C(O)c1c2ccccc2cc2ccccc12,train,1
O=C(O)c1c2ccccc2nc2ccccc12,train,16
O=C(O)c1c[nH]c(=O)[nH]c1=O,train,22
O=C(O)c1c[nH]c(=O)cn1,train,5
O=C(O)c1c[nH]c(CN(Cc2ccc(F)cc2)Cc2ccc(OCc3ccccc3)cc2)n1,train,9
O=C(O)c1c[nH]c2c([N+](=O)[O-])cccc2c1=O,test,9
O=C(O)c1c[nH]c2c(ccc3cccnc32)c1=O,train,10
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12,val,5
O=C(O)c1c[nH]c2ccccc12,train,31
O=C(O)c1c[nH]nc1C(F)F,train,10
O=C(O)c1cc(-c2c[nH]c3ccccc23)nc2ccccc12,train,6
O=C(O)c1cc(-c2cc(C(=O)O)c3ccccc3n2)nc2ccccc12,train,17
O=C(O)c1cc(-c2ccc(C=C3SC(=S)N(Cc4ccccc4)C3=O)o2)ccc1Cl,val,3
O=C(O)c1cc(-c2ccc(Cl)cc2)nc2ccccc12,test,6
O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,train,6
O=C(O)c1cc(-c2ccc(O)c(O)c2)c2cc(O)c(O)cc2c1,train,19
O=C(O)c1cc(-c2ccccc2)cc(Br)c1O,test,5
O=C(O)c1cc(-c2ccccc2)nc2ccccc12,train,19
O=C(O)c1cc(=O)[nH]c(=O)[nH]1,train,79
O=C(O)c1cc(=O)[nH]c2ccccc12,train,3
O=C(O)c1cc(=O)c(O)c2c(O)c(O)c(O)cc2c1,train,5
O=C(O)c1cc(=O)c(O)c2c(O)c(O)ccc2c1,train,2
O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1,train,16
O=C(O)c1cc(=O)c2cc(O)ccc2[nH]1,train,4
O=C(O)c1cc(=O)c2ccc(Br)cc2[nH]1,test,8
O=C(O)c1cc(=O)c2ccc(Cl)cc2[nH]1,train,12
O=C(O)c1cc(=O)c2cccc(O)c2[nH]1,train,77
O=C(O)c1cc(=O)c2ccccc2[nH]1,train,77
O=C(O)c1cc(=O)c2ccccc2o1,train,4
O=C(O)c1cc(=O)cc(C(=O)O)[nH]1,train,10
O=C(O)c1cc(=O)cc(C(=O)O)o1,test,6
O=C(O)c1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1,test,3
O=C(O)c1cc(Br)c(O)c(Br)c1,train,7
O=C(O)c1cc(Br)nn1-c1ncccc1Cl,train,1
O=C(O)c1cc(C(=O)O)c(C(=O)N(Cc2cccc(Oc3ccccc3)c2)C2CCCc3ccccc32)cc1C(=O)O,train,15
O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,train,3
O=C(O)c1cc(C(=O)O)c2c(n1)C(=O)C(=O)c1cc(C(=O)O)[nH]c1-2,train,21
O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)O)c1,train,3
O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1,train,9
O=C(O)c1cc(C2Oc3cc(O)cc(O)c3CC2O)cc(=O)o1,train,2
O=C(O)c1cc(Cl)cc(Cl)c1O,train,3
O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl,train,2
O=C(O)c1cc(Cl)ccc1S(=O)(=O)NCCCCN1C(=O)c2cccc3cccc(c23)C1=O,test,10
O=C(O)c1cc(F)c2nc(N3C4CCC3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1,train,9
O=C(O)c1cc(I)cc(I)c1I,train,6
O=C(O)c1cc(I)ccc1NC(=O)C(Cc1ccccc1)NCc1ccccc1,train,10
O=C(O)c1cc(N(Cc2ccccc2O)Cc2cc(O)ccc2O)ccc1O,train,14
O=C(O)c1cc(N(Cc2ccccc2O)Cc2ccccc2O)ccc1O,train,4
O=C(O)c1cc(N=Nc2ccc(O)c(C(=O)O)c2)ccc1O,train,11
O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,train,55
O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O,train,1
O=C(O)c1cc(NCc2c(F)c(F)c(C(F)(F)F)c(F)c2F)ccc1O,train,8
O=C(O)c1cc(Nc2ccccc2C(=O)O)nc(Nc2ccccc2C(=O)O)n1,train,11
O=C(O)c1cc(Nc2ccnc(Nc3ccccc3)n2)ccc1O,train,2
O=C(O)c1cc(O)[nH]c(=O)c1,train,5
O=C(O)c1cc(O)c(O)c(O)c1,train,109
O=C(O)c1cc(O)c(O)cc(=O)c1,train,1
O=C(O)c1cc(O)c2c(=O)c3cc(O)ccc3oc2c1,train,5
O=C(O)c1cc(O)c2c(O)c3c(O)cccc3c(-c3c4cccc(O)c4c(O)c4c(O)cc(C(=O)O)cc34)c2c1,train,69
O=C(O)c1cc(O)c2c(O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc3c(-c3c4cc(C(=O)O)cc(O)c4c(O)c4c(OC5OC(CO)C(O)C(O)C5O)cccc34)c2c1,val,194
O=C(O)c1cc(O)c2c(O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc3c(-c3c4cc(CO)cc(O)c4c(O)c4c(OC5OC(CO)C(O)C(O)C5O)cccc34)c2c1,val,162
O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O,train,21
O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,train,8
O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,train,142
O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(OC3OC(CO)C(O)C(O)C3O)c1C2=O,train,86
O=C(O)c1cc(O)c2cccc(O)c2c1OC1OC(CO)C(O)C(O)C1O,train,5
O=C(O)c1cc(O)cc(O)c1,train,14
O=C(O)c1cc(O)ccc1O,train,45
O=C(O)c1cc(OC2OC(CO)C(O)C(O)C2O)c2ccccc2c1O,test,21
O=C(O)c1cc(OC2OC(CO)C(O)C(O)C2O)ccc1O,train,8
O=C(O)c1cc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c2ccccc2c1O,val,11
O=C(O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],train,18
O=C(O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-],train,15
O=C(O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)cs1,train,4
O=C(O)c1cc(S(=O)(=O)O)ccc1O,train,8
O=C(O)c1cc(SSc2ccc([N+](=O)[O-])c(C(=O)O)c2)ccc1[N+](=O)[O-],test,5
O=C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,val,1
O=C(O)c1cc([N+](=O)[O-])ccc1NCCCc1ccccc1,train,5
O=C(O)c1cc([N+](=O)[O-])ccc1O,train,1
O=C(O)c1cc2c(Cl)c(N3CCN(S(=O)(=O)c4c(Cl)cccc4Cl)CC3)ccc2o1,train,10
O=C(O)c1cc2c([nH]1)CCCC2,train,6
O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccc(O)cc13)OCO2,train,24
O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2,train,23
O=C(O)c1cc2cc(Cl)ccc2[nH]1,test,1
O=C(O)c1cc2cccc([N+](=O)[O-])c2[nH]1,train,4
O=C(O)c1cc2ccccc2[nH]1,train,9
O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,train,5
O=C(O)c1cc2ccccc2cc1N1C(=O)c2ccccc2C1=O,train,4
O=C(O)c1cc2ccccc2cc1O,val,8
O=C(O)c1cc2ccccc2nc1C(=O)O,train,7
O=C(O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1C1CCCC1,val,10
O=C(O)c1ccc(-c2ccc(C=C3SC(=S)N(Cc4ccccc4)C3=O)o2)cc1,train,8
O=C(O)c1ccc(-c2ccc3cc(C45CC6CC(CC(C6)C4)C5)c(O)cc3c2)cc1,train,1
O=C(O)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1,train,39
O=C(O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,train,10
O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O,val,10
O=C(O)c1ccc(-n2[nH]c3c(cnc4c(F)cccc43)c2=O)cc1,train,10
O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,train,23
O=C(O)c1ccc(-n2nnnc2SC2CCOC2=O)cc1,test,5
O=C(O)c1ccc(=O)[nH]c1,train,24
O=C(O)c1ccc(Br)c(O)c1,val,4
O=C(O)c1ccc(C(=O)NC(c2ccc(OC(F)(F)F)c(F)c2)c2ncccc2F)nc1,train,8
O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,train,6
O=C(O)c1ccc(C(=O)O)c(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c1,train,4
O=C(O)c1ccc(C(=O)O)cc1,train,4
O=C(O)c1ccc(C(=O)O)o1,train,9
O=C(O)c1ccc(C2=c3cc4c5c(c3Oc3c2cc2c6c3CCCN6CCC2)CCC[N+]=5CCC4)c(C(=O)O)c1,test,3
O=C(O)c1ccc(C=C2SC(=S)N(Cc3cccc(C(F)(F)F)c3)C2=O)cc1,train,4
O=C(O)c1ccc(C=CS(=O)(=O)Cc2ccc(Cl)cc2)cc1,train,5
O=C(O)c1ccc(CN(CC2CC2)C(=O)c2ccc(Oc3ccccc3F)cc2)cc1,train,10
O=C(O)c1ccc(CN2CC3CC2CN3Cc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)cc1,train,3
O=C(O)c1ccc(CN2CCC(CNC3CC3c3ccccc3)CC2)cc1,test,4
O=C(O)c1ccc(CO)o1,train,15
O=C(O)c1ccc(CSc2nc(-c3ccccc3)cc(N3CCN(c4ccccc4Cl)CC3)n2)cc1,train,7
O=C(O)c1ccc(CSc2ncnc3[nH]cnc23)cc1,train,4
O=C(O)c1ccc(Cl)cc1,val,8
O=C(O)c1ccc(Cl)cc1C(=O)O,train,3
O=C(O)c1ccc(Cl)cc1Cl,train,3
O=C(O)c1ccc(Cl)cc1O,train,14
O=C(O)c1ccc(N2C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4)o3)C=C2c2ccccc2)cc1,test,4
O=C(O)c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,train,14
O=C(O)c1ccc(NCCC(=O)c2ccc3c(c2)OCO3)cc1,test,3
O=C(O)c1ccc(NCc2cc(Cl)cc(Cl)c2O)cc1O,val,8
O=C(O)c1ccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)cc1,train,11
O=C(O)c1ccc(Nc2nc(-c3ccc(Cl)cc3)nc3ccccc23)cc1,train,4
O=C(O)c1ccc(Nc2nc(Nc3ccc(O)c(C(=O)O)c3)ncc2F)cc1,train,10
O=C(O)c1ccc(Nc2nc(Nc3cccc(C(=O)O)c3)ncc2F)cc1,test,9
O=C(O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1,train,7
O=C(O)c1ccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)cc1,train,9
O=C(O)c1ccc(Nc2nccc(Nc3cccc(C(=O)O)c3)n2)cc1,val,10
O=C(O)c1ccc(O)c(O)c1,test,42
O=C(O)c1ccc(O)c(O)c1O,train,15
O=C(O)c1ccc(O)c2ncccc12,train,5
O=C(O)c1ccc(O)cc1,test,53
O=C(O)c1ccc(O)cc1O,train,21
O=C(O)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,10
O=C(O)c1ccc(OCCCc2ccc(OCCCCOC3CCCCC3)cc2)c(C(=O)NC2CCCC(C(=O)O)C2)c1,train,12
O=C(O)c1ccc(OCCn2c(CCCc3nc4ccccc4n3CCOc3ccc(C(=O)O)cc3)nc3ccccc32)cc1,train,4
O=C(O)c1ccc(OCCn2ccnc2)cc1,test,9
O=C(O)c1ccc(OS(=O)(=O)O)cc1,train,2
O=C(O)c1ccc(S(=O)(=O)N(Cc2ccc(OC(F)(F)F)cc2)c2ncc(C(F)(F)F)cc2Cl)cc1,test,6
O=C(O)c1ccc(S(=O)(=O)NC2CCCCC2)cc1,train,5
O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O,train,3
O=C(O)c1ccc([N+](=O)[O-])cc1,train,5
O=C(O)c1ccc2[nH]c3c(c2c1)CCCC3,train,4
O=C(O)c1ccc2[nH]nnc2c1,train,16
O=C(O)c1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21,train,10
O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O,train,5
O=C(O)c1ccc2c(c1)C1(OC2=O)c2ccc(O)cc2Oc2cc(O)ccc21,train,19
O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(OC2CCN(CCCF)C2)cc1,test,6
O=C(O)c1ccc2c(c1)OCO2,train,7
O=C(O)c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1,val,14
O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1,train,10
O=C(O)c1ccc2c(c1)nc(Nc1cccc(Cl)c1)c1ccncc12,train,15
O=C(O)c1ccc2c3c1cccc3c(=O)n1c3ccccc3nc21,train,7
O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1,train,4
O=C(O)c1ccc2ccccc2c1,train,4
O=C(O)c1ccc2ccccc2c1O,train,26
O=C(O)c1ccc2ccccc2n1,train,43
O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1,train,3
O=C(O)c1ccc2nc(-c3ccccc3Br)sc2c1,train,8
O=C(O)c1ccc[n+](C2OC(COP(=O)([O-])O)C(O)C2O)c1,train,2
O=C(O)c1ccc[n+]([O-])c1,train,5
O=C(O)c1ccc[nH]1,test,17
O=C(O)c1ccc[nH]c1=O,test,1
O=C(O)c1cccc(-c2ccc(-c3nc(=O)c4c5c(sc4[nH]3)CCCC5)o2)c1,train,9
O=C(O)c1cccc(-c2cccc(NCCNCC(O)c3cccc(Cl)c3)c2)c1,val,10
O=C(O)c1cccc(-c2csc(Nc3ccccc3F)n2)c1,train,4
O=C(O)c1cccc(C(=O)CCC2OC(n3cnc4c(=O)[nH]cnc43)C(O)C2O)c1,test,26
O=C(O)c1cccc(C(=O)O)c1,train,2
O=C(O)c1cccc(C(=O)O)n1,train,6
O=C(O)c1cccc(C(F)(F)F)c1,train,6
O=C(O)c1cccc(CN2C(=O)C(=C(c3ccccc3)c3ccc(Cl)cc3)c3ccccc32)c1,train,11
O=C(O)c1cccc(Cl)n1,train,4
O=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1,train,3
O=C(O)c1cccc(Nc2ccnc(Nc3ccc(N4CCCCC4)cc3)n2)c1,test,9
O=C(O)c1cccc(Nc2ccnc(Nc3cccc(C(=O)O)c3)n2)c1,train,9
O=C(O)c1cccc(Nc2ccnc(Nc3ccccc3C(=O)O)n2)c1,train,9
O=C(O)c1cccc(Nc2nc(-c3ccc(Cl)cc3)nc3ccccc23)c1,train,4
O=C(O)c1cccc(Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)c1,test,9
O=C(O)c1cccc(Nc2nccc(Nc3ccc(O)c(C(=O)O)c3)n2)c1,train,9
O=C(O)c1cccc(Nc2nccc(Nc3ccccc3C(=O)O)n2)c1,train,4
O=C(O)c1cccc(Nc2ncnc3c2oc2ccccc23)c1,train,9
O=C(O)c1cccc(O)c1,train,24
O=C(O)c1cccc(O)c1O,train,35
O=C(O)c1cccc(OS(=O)(=O)O)c1,test,2
O=C(O)c1cccc(Oc2ccc(O)cc2)c1,train,1
O=C(O)c1cccc(Oc2cccc(C(F)(F)F)c2)n1,train,2
O=C(O)c1cccc(Oc2ccccc2)c1,train,12
O=C(O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1,train,5
O=C(O)c1cccc([N+](=O)[O-])c1,train,9
O=C(O)c1cccc2[nH]nnc12,train,1
O=C(O)c1cccc2c(=O)c3ccccc3[nH]c12,val,26
O=C(O)c1cccc2c1OC(F)(F)O2,train,6
O=C(O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12,train,5
O=C(O)c1cccc2nc3c(C(=O)O)cccc3nc12,val,5
O=C(O)c1cccc2nc3ccccc3nc12,train,12
O=C(O)c1cccc2oc(-c3ccccc3O)nc12,train,3
O=C(O)c1cccc2oc3cccc(O)c3c(=O)c12,train,1
O=C(O)c1ccccc1,train,39
O=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12,train,12
O=C(O)c1ccccc1-c1c2ccc(=O)c(Br)c-2oc2c(Br)c(O)ccc12,train,4
O=C(O)c1ccccc1-n1c(=O)[nH]c(=O)c2ccccc21,train,1
O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21,train,16
O=C(O)c1ccccc1C(=O)Nc1ccc(-c2ccccc2)cc1,test,7
O=C(O)c1ccccc1C(=O)Nc1ccc(Br)c2cccnc12,train,10
O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,train,10
O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12,train,20
O=C(O)c1ccccc1C(=O)O,train,14
O=C(O)c1ccccc1C(=O)OC1CC2CC1C1CCCC21,train,9
O=C(O)c1ccccc1C(=O)OC1CCCCC1,test,12
O=C(O)c1ccccc1C(=O)OCc1ccccc1,val,16
O=C(O)c1ccccc1C(=O)c1ccc(O)c(-c2ccccc2)c1,train,8
O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1,train,6
O=C(O)c1ccccc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCC[N+]=4CCC3,train,3
O=C(O)c1ccccc1CO,train,3
O=C(O)c1ccccc1N=Nc1ccc(O)cc1,train,1
O=C(O)c1ccccc1NC(=O)C1CCCN1C(=O)c1ccc([N+](=O)[O-])cc1,train,16
O=C(O)c1ccccc1NC(=O)N1CCC(c2ccccc2C(F)(F)F)CC1,train,10
O=C(O)c1ccccc1NN=Cc1ccccc1OCc1ccccc1,train,10
O=C(O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1,test,5
O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,train,24
O=C(O)c1ccccc1Nc1ccccc1,train,5
O=C(O)c1ccccc1Nc1ccnc(Nc2ccc(N3CCCCC3)cc2)n1,train,9
O=C(O)c1ccccc1Nc1ccnc(Nc2cccc(O)c2)n1,train,10
O=C(O)c1ccccc1Nc1nc(Nc2ccccc2)ncc1F,train,4
O=C(O)c1ccccc1O,train,374
O=C(O)c1ccccc1OC1OC(CO)C(O)C(O)C1O,train,2
O=C(O)c1ccccc1OP(=O)(O)O,train,3
O=C(O)c1ccccc1OS(=O)(=O)O,train,1
O=C(O)c1ccccn1,train,29
O=C(O)c1cccnc1,train,74
O=C(O)c1cccnc1C(=O)O,test,48
O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,train,34
O=C(O)c1cccnc1Oc1cccc(C(F)(F)F)c1,train,1
O=C(O)c1ccco1,train,21
O=C(O)c1cccs1,train,4
O=C(O)c1ccnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)cc3Cl)C2)c1,train,9
O=C(O)c1ccnc2ccccc12,train,25
O=C(O)c1ccncc1,val,16
O=C(O)c1ccncc1Nc1ccc(I)cc1F,test,9
O=C(O)c1ccoc1,train,12
O=C(O)c1ccsc1,test,4
O=C(O)c1cn(-c2ccc(F)cc2)c2cc(Cl)c(F)cc2c1=O,train,5
O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,train,14
O=C(O)c1cn(C2CC2)c2c(O)c(F)c(F)cc2c1=O,train,2
O=C(O)c1cn(C2CC2)c2cc(N3CCC(O)(COc4ccc(N5CC(CO)OC5=O)cc4F)CC3)c(F)cc2c1=O,train,14
O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,train,43
O=C(O)c1cn2cc(Br)cc(C(F)(F)F)c2n1,train,8
O=C(O)c1cnc2c(C(=O)O)c(Cl)ccc2c1,train,6
O=C(O)c1cnc2ccccc2n1,train,2
O=C(O)c1cnn(-c2nc3cc(Cl)c(OC(F)(F)F)cc3[nH]2)c1,train,9
O=C(O)c1csc(-c2ccccc2O)n1,test,3
O=C(O)c1csc(-c2nc3ccc(O)cc3s2)n1,train,2
O=C(O)c1csc(-c2nc3ccc(OS(=O)(=O)O)cc3s2)n1,train,1
O=C(O)c1nc(=O)[nH]c(=O)[nH]1,train,4
O=C(O)c1nc(Cl)c(Cl)c(Cl)c1Cl,train,3
O=C(O)c1nc(Cl)ccc1Cl,train,19
O=C(O)c1nc2ccccc2[nH]c1=O,train,5
O=C(O)c1ncccc1O,val,10
O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,train,1
O=C(O)c1nnn(-c2cc(F)cc(F)c2)c1-c1ccccn1,train,10
O=C(O)c1nnn(-c2ccc3c(c2)OCO3)c1-c1ccncc1,train,5
O=C(OC(C(=O)c1ccccc1)c1ccccc1)c1cccc(-n2c(O)c3c(c2O)CC=CC3)c1,train,5
O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1,train,4
O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(C(F)(F)F)cc2N2CCCC2)CC1,train,3
O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,train,4
O=C(OC12CC3CC(CC(C3)C1)C2)c1ccc(NCc2cc(O)ccc2O)cc1,train,1
O=C(OC1C(O)C(Oc2cc(O)c(C(=O)CCc3ccccc3)c(O)c2)OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC21)c1cc(O)c(O)c(O)c1,train,21
O=C(OC1C(O)C(Oc2cc(O)c3c(c2)OC(c2ccccc2)CC3=O)OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC21)c1cc(O)c(O)c(O)c1,train,21
O=C(OC1C(OC(=O)c2ccc[nH]2)OC(CO)C(O)C1OP(=O)(O)O)c1ccccc1,train,1
O=C(OC1C(OP(=O)(O)O)C(O)C(CO)OC1n1ccc2ccccc21)c1ccc(O)cc1,train,2
O=C(OC1C(OP(=O)(O)O)C(O)C(CO)OC1n1ccc2ccccc21)c1ccc[nH]1,train,2
O=C(OC1C(OP(=O)(O)O)C(O)C(CO)OC1n1ccc2ccccc21)c1ccccc1,train,2
O=C(OC1C(OP(=O)(O)O)C(O)C(CO)OC1n1ccc2ccccc21)c1ccccn1,train,2
O=C(OC1C(OP(=O)(O)O)C(O)C(COC(=O)c2ccc[nH]2)OC1n1ccc2ccccc21)c1ccccc1,train,1
O=C(OC1C(OP(=O)(O)O)C(O)C(COC(=O)c2ccc[nH]2)OC1n1ccc2ccccc21)c1cccnc1,train,2
O=C(OC1C(Oc2c(-c3ccc(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)OC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1,train,166
O=C(OC1C(Oc2ccc(O)cc2CO)OC(CO)C(O)C1O)c1ccccc1,train,15
O=C(OC1C(Oc2ccccc2COC(=O)C2(O)C=CCCC2=O)OC(CO)C(O)C1O)c1ccccc1,train,3
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,train,34
O=C(OC1C(c2c(O)cc(O)c(C(=O)c3ccc(O)cc3)c2O)OC(CO)C(O)C1O)c1ccc(O)cc1,train,33
O=C(OC1C2C=COC(OC3OC(CO)C(O)C(O)C3O)C2C2(CO)OC12)c1ccc(O)c(O)c1,train,26
O=C(OC1C2C=COC(OC3OC(CO)C(O)C(O)C3O)C2C2(CO)OC12)c1ccc(O)cc1,train,30
O=C(OC1C2C=COC(OC3OC(CO)C(O)C(O)C3O)C2C2(CO)OC12)c1ccccc1,train,27
O=C(OC1C2CC3OCC(O)(C1Cl)C2C(OC1OC(CO)C(O)C(O)C1O)O3)c1ccc(O)c(O)c1,train,9
O=C(OC1C2CCC1C1CN(CCc3ccccc3)CC12)c1ccccc1,val,4
O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12)c1ccc(O)cc1,test,47
O=C(OC1C=C(CO)C2C(OC3OC(CO)C(O)C(O)C3O)OC=CC12O)c1ccc(O)cc1,train,14
O=C(OC1CC(O)(C(=O)O)CC(O)C1O)c1cc(O)c(O)c(O)c1,train,1
O=C(OC1CC(O)(C(=O)O)CC(O)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,10
O=C(OC1CC2CC3CC(C1)N2CC3=O)c1c[nH]c2ccccc12,train,25
O=C(OC1CC2CCC(C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1,train,25
O=C(OC1CCCC1)C(NCc1ccc(CCC(O)=NO)nc1)C1CCCCC1,train,11
O=C(OC1CCCC1)N1CCN(C2CC2)CC1Cc1ccccc1,train,5
O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1,train,16
O=C(OC1CN2CCC1CC2)N(Cc1cc(F)c(F)c(F)c1)c1cccc(F)c1,test,5
O=C(OC1CN2CCC1CC2)N1CCc2ccccc2C1c1ccccc1,train,13
O=C(OC1COC(CO)C(O)C1O)c1cc(O)c(O)c(O)c1,train,8
O=C(OC1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1,train,5
O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(=O)c(O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3O)c2c1)c1cc(O)c(O)c(O)c1,train,10
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,73
O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,test,415
O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1-c1c(C2Oc3cc(O)cc(O)c3CC2OC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O)c1cc(O)c(O)c(O)c1,train,1
O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c2c(=O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3O)cc12)c1cc(O)c(O)c(O)c1,val,101
O=C(OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,val,295
O=C(OC1OC(C(=O)O)C(O)C(O)C1O)c1c[nH]c2ccccc12,train,1
O=C(OC1OC(CO)C(O)C(O)C1O)c1c(O)cc(O)cc1C=Cc1ccccc1,train,23
O=C(OC1OC(CO)C(O)C(O)C1O)c1c[nH]c2cc(O)ccc12,train,1
O=C(OC1OC(CO)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,val,2
O=C(OC1OC(CO)C(O)C(O)C1O)c1ccccc1,train,6
O=C(OC1OC(CO)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,30
O=C(OC1OC(CO)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,test,31
O=C(OC1OC(COC(=O)c2ccc[nH]2)C(O)C(OP(=O)(O)O)C1OC(=O)c1ccc[nH]1)c1ccccc1,train,1
O=C(OC1OC(COC(=O)c2ccc[nH]2)C(O)C(OP(=O)(O)O)C1OC(=O)c1cccnc1)c1ccccc1,test,1
O=C(OC1OC2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)OC(C2O)C1O)c1cc(O)c(O)c(O)c1,train,114
O=C(OC1OCC(O)C(O)C1O)c1ccc(O)c(O)c1,val,2
O=C(OCC(O)C(O)C(O)COC(=O)c1ccccc1)c1ccccc1,train,1
O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,train,15
O=C(OCC(O)COC1OC(C(=O)O)C(O)C(O)C1O)c1ccccc1,train,22
O=C(OCC1(O)C(O)C=CC(OC(=O)c2ccccc2)C1O)c1ccccc1,train,27
O=C(OCC1(O)C(OC(=O)c2ccccc2)C=CC(OC(=O)c2ccccc2)C1O)c1ccccc1,train,17
O=C(OCC1(O)COC(OC2C(Oc3ccc(O)cc3)OC(CO)C(O)C2O)C1O)c1ccc(O)cc1,train,17
O=C(OCC12OC1C=CC(OC(=O)c1ccccc1)C2O)c1ccccc1,train,7
O=C(OCC1=CC(Cl)C(O)C(OC(=O)c2ccccc2)C1O)c1ccccc1,train,22
O=C(OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12)c1ccc(O)cc1,test,36
O=C(OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12)c1ccccc1,train,21
O=C(OCC1CCC2OC2C1)C1CCC2OC2C1,train,5
O=C(OCC1CCCN2CCCCC12)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1,train,4
O=C(OCC1CCCN2CCCCC12)c1cccc(Br)c1,train,2
O=C(OCC1OC(O)C(O)(COC(=O)c2cc(O)c(O)c(O)c2)C1O)c1cc(O)c(O)c(O)c1,train,42
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,val,31
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1O)c1cc(O)c(O)c(O)c1,train,245
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,13
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1,train,12
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,17
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1O)c1cc(O)c(O)c(O)c1,train,34
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(OC(=O)c2cc(O)c(O)c(O)c2)C1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,train,20
O=C(OCC1OC(OC(=O)c2ccc(O)c(O)c2)C(O)C(O)C1O)c1ccc(O)c(O)c1,train,28
O=C(OCC1OC(OC(=O)c2ccc[nH]2)C(O)C(OP(=O)(O)O)C1O)c1ccc[nH]1,train,1
O=C(OCC1OC(OC(=O)c2ccccc2)C(OC(=O)c2ccc[nH]2)C(OP(=O)(O)O)C1O)c1cccnc1,test,1
O=C(OCC1OC(OC(=O)c2ccccc2)C(OC(=O)c2cccnc2)C(OP(=O)(O)O)C1O)c1cccnc1,train,2
O=C(OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O)c1ccc(O)cc1,train,28
O=C(OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O)c1ccccc1,train,17
O=C(OCC1OC(OC2CCC(=O)c3c(O)ccc(O)c32)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,test,9
O=C(OCC1OC(OC2COC(CO)C(O)C2O)C(O)C(O)C1O)c1ccccc1,train,23
O=C(OCC1OC(Oc2c(-c3cc(O)c(O)c(O)c3)oc3cc(O)cc(O)c3c2=O)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,train,16
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,12
O=C(OCC1OC(Oc2c(-c3ccc(O)cc3)oc3cc(O)cc(O)c3c2=O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1,test,12
O=C(OCC1OC(Oc2cc(O)c(C(=O)CCc3ccc(O)cc3)c(O)c2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,val,28
O=C(OCC1OC(Oc2cc(O)cc(O)c2)C(O)C(O)C1O)c1cc(O)c(O)c(O)c1,train,1
O=C(OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O)c1ccc(O)cc1,train,7
O=C(OCC1OC(Oc2ccc(O)cc2)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1ccc(O)cc1,train,6
O=C(OCC1OC(Oc2ccc(O)cc2CO)C(O)C(O)C1O)c1ccccc1,test,7
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,13
O=C(OCC1OC(Oc2ccc(O)cc2COC(=O)C2(O)C(O)CCC(O)C2O)C(O)C(O)C1O)c1ccccc1,test,45
O=C(OCC1OC(Oc2ccccc2CO)C(O)C(O)C1O)c1ccccc1,train,18
O=C(OCC1OC(Oc2ccccc2COC(=O)C2(O)C=CCCC2O)C(O)C(O)C1O)c1ccccc1,val,12
O=C(OCC1OC(n2ccc(=O)[nH]c2=O)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1,val,5
O=C(OCC1OC(n2ccc3cc(O)ccc32)C(OC(=O)c2ccccc2)C(OP(=O)(O)O)C1O)c1cccnc1,train,2
O=C(OCC1OC(n2ccc3cc(O)ccc32)C(OC(=O)c2cccnc2)C(OP(=O)(O)O)C1O)c1ccccc1,train,2
O=C(OCC1OC(n2ccc3ccccc32)C(O)C(O)C1O)c1cccnc1,train,1
O=C(OCC1OC(n2ccc3ccccc32)C(O)C(OP(=O)(O)O)C1O)c1ccc[nH]1,train,2
O=C(OCC1OC(n2ccc3ccccc32)C(O)C(OP(=O)(O)O)C1O)c1ccccc1,train,1
O=C(OCC1OC(n2ccc3ccccc32)C(O)C(OP(=O)(O)O)C1O)c1cccnc1,train,2
O=C(OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccc[nH]2)C(OP(=O)(O)O)C1O)c1ccc(O)cc1,train,2
O=C(OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccc[nH]2)C(OP(=O)(O)O)C1O)c1ccc[nH]1,train,2
O=C(OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccc[nH]2)C(OP(=O)(O)O)C1O)c1ccccc1,train,1
O=C(OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccc[nH]2)C(OP(=O)(O)O)C1O)c1cccnc1,train,2
O=C(OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccccc2)C(OP(=O)(O)O)C1O)c1ccccc1,train,2
O=C(OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccccc2)C(OP(=O)(O)O)C1O)c1cccnc1,train,2
O=C(OCC1OC(n2ccc3ccccc32)C(OC(=O)c2ccccn2)C(OP(=O)(O)O)C1O)c1ccccc1,train,2
O=C(OCC1OC(n2ccc3ccccc32)C(OC(=O)c2cccnc2)C(OP(=O)(O)O)C1O)c1ccccc1,train,2
O=C(OCC1OC(n2ccc3ccccc32)C(OC(=O)c2cccnc2)C(OP(=O)(O)O)C1O)c1cccnc1,train,2
O=C(OCC1OC(n2cnc3c(=O)[nH]cnc32)C(O)C1O)c1ccc[nH]1,train,1
O=C(OCC1OCC(O)C(O)C1O)c1cc(O)c(O)c(O)c1,train,5
O=C(OCC1OCC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1O)c1cc(O)c(O)c(O)c1,train,25
O=C(OCCCC(=NOS(=O)(=O)O)SC1OC(CO)C(O)C(O)C1O)c1ccccc1,test,7
O=C(OCCN1CCN(C2=NS(=O)(=O)c3ccccc32)CC1)c1ccccc1Br,train,7
O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCC1,train,5
O=C(OCCN1CCOCC1)C1(c2ccccc2)CCCCC1,train,4
O=C(OCCNc1nc(-c2ccccc2)nc2ccccc12)c1cccnc1,val,3
O=C(OCCO)c1ccc(C(=O)OCCOC(=O)c2ccc(C(=O)OCCO)cc2)cc1,train,3
O=C(OCCO)c1ccc(NS(=O)(=O)c2cccc(-c3cc(F)ccc3O)c2)cc1O,train,4
O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1,train,3
O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1,train,8
O=C(OCCOCCOCCOC(=O)c1ccccc1)c1ccccc1,val,6
O=C(OCOC(=O)C1CCCN1C(=O)CCCCC(=O)N1CCCC1C(=O)OCOC(=O)OC1CCOCC1)OC1CCOCC1,train,18
O=C(OCc1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1)c1ccc(O)c(O)c1,test,19
O=C(OCc1cccc(O)c1OC1OC(CO)C(O)C(O)C1O)C1(O)C(=O)C2=CCC1C1=CCC(=O)C(O)(C(=O)OCc3cccc(O)c3OC3OC(CO)C(O)C(O)C3O)C21,train,27
O=C(OCc1ccccc1)C1CCCN1c1nc(-c2ccc(Br)cc2)cs1,train,3
O=C(OCc1ccccc1)C1CCCN1c1nc(-c2ccc(F)cc2)cs1,train,4
O=C(OCc1ccccc1)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1,train,1
O=C(OCc1ccccc1)c1ccc(O)cc1,train,11
O=C(OCc1ccccc1)c1ccccc1,test,4
O=C(OCc1ccccc1)c1ccccc1O,train,11
O=C(OCc1ccccc1OC1OC(CO)C(O)C(O)C1O)C1(O)C=CCCC1O,val,8
O=C(OCc1ccccc1OC1OC(CO)C(O)C(O)C1O)c1c(O)cccc1OC1OC(CO)C(O)C(O)C1O,train,4
O=C(ON=C1c2ccccc2-c2nc3ccccc3nc21)c1ccco1,train,5
O=C(Oc1c(-c2ccco2)oc2ccccc2c1=O)c1ccccc1I,train,4
O=C(Oc1c(C=NN2CCCCC2)sc2ccccc12)c1ccccc1,train,5
O=C(Oc1cc(C2Oc3cc(O)cc(O)c3CC2O)cc2c(C3Oc4cc(O)cc(O)c4CC3O)cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2c1=O)c1cc(O)c(O)c(O)c1,train,5
O=C(Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2)c1cc(O)c(O)c(O)c1,val,28
O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2,train,7
O=C(Oc1ccc(C=C2Sc3ccccc3C2=O)cc1)c1ccccc1,test,3
O=C(Oc1ccc(N(C(=O)c2ccncc2)S(=O)(=O)c2ccc(F)cc2)cc1)c1ccncc1,train,4
O=C(Oc1ccc(O)cc1)c1ccccc1,train,2
O=C(Oc1ccc(Sc2ccc(O)cc2)cc1)c1ccco1,val,5
O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCC(C(O)(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1,train,3
O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,train,4
O=C(Oc1ccc2c(=O)c(Oc3ccccc3Br)coc2c1)c1ccco1,test,5
O=C(Oc1ccc2c3c(c(=O)oc2c1)CCC3)c1ccccc1,train,6
O=C(Oc1ccc2ccccc2c1)c1ccccc1,train,2
O=C(Oc1ccc2oc(-c3ccccc3)cc(=O)c2c1)c1cccs1,test,5
O=C(Oc1ccc2oc(-c3ccco3)cc(=O)c2c1)c1cccc(Br)c1,train,4
O=C(Oc1ccc2oc(-c3ccco3)cc(=O)c2c1)c1cccnc1,train,4
O=C(Oc1ccc2oc(-c3ccco3)cc(=O)c2c1)c1cccs1,train,3
O=C(Oc1cccc(C=NNC(=O)C(O)(c2ccccc2)c2ccccc2)c1)c1ccc2c(c1)OCO2,train,6
O=C(Oc1cccc(F)c1OC(=O)c1cccc(O)c1)c1cccc(O)c1,train,5
O=C(Oc1cccc(N=C2NS(=O)(=O)c3ccccc32)c1)c1ccc(Cl)cc1Cl,train,3
O=C(Oc1cccc(O)c1)c1ccccc1,train,3
O=C(Oc1cccc2c(OC(=O)N3CCCCC3)cccc12)N1CCCCC1,val,4
O=C(Oc1cccc2ccccc12)c1ccccc1,train,1
O=C(Oc1cccc2cccnc12)c1ccc2c3c(cccc13)CC2,train,4
O=C(Oc1cccc2cccnc12)c1ccccc1,train,1
O=C(Oc1ccccc1)c1ccc(O)cc1,train,4
O=C(Oc1ccccc1)c1ccc2ccccc2c1O,train,1
O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1,train,9
O=C(Oc1ccccc1)c1ccccc1,test,3
O=C(Oc1ccccc1)c1ccccc1C(=O)Oc1ccccc1,test,8
O=C(Oc1ccccc1)c1ccccc1O,train,5
O=C(Oc1ccccc1C(=O)O)c1ccccc1O,train,7
O=C(Oc1coc(CSc2ncccn2)cc1=O)c1ccc([N+](=O)[O-])cc1,train,4
O=C(On1c(O)ccc1O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1,train,7
O=C([O-])CC(=O)OCC1OC(OC2Cc3c(O)cc(O)cc3[O+]=C2c2ccc(O)cc2)C(O)C(O)C1O,train,1
O=C(c1[nH]nc2c1CCCC2)N1CCN(Cc2ccc3c(c2)OCO3)CC1,val,1
O=C(c1c(-c2ccccc2)oc2ccc(O)cc12)N1CCOCC1,train,10
O=C(c1c(O)cc(O)cc1O)C(c1coc2cc(O)cc(O)c2c1=O)C(c1ccc(O)cc1)c1ccc(O)cc1,val,22
O=C(c1c2ccccc2cc2ccccc12)N1CCC(N2CCCC(C(=O)N3CCOCC3)C2)CC1,test,4
O=C(c1c[nH]c(=O)n(Cc2ccccc2F)c1=O)N1CCN(c2ccccc2Cl)CC1,train,10
O=C(c1c[nH]c(C(=O)c2c[nH]c3cc(O)ccc23)n1)c1c[nH]c2ccccc12,train,13
O=C(c1cc(-c2cc3c(cc2C(=O)N2Cc4ccccc4CC2CN2CCOCC2)OCO3)n2c1CCCC2)N(c1ccccc1)c1ccc(O)cc1,train,8
O=C(c1cc(-c2ccc(Cl)c(Cl)c2)nc2ccccc12)N1CCc2ccccc2C1,train,2
O=C(c1cc(-c2ccc(F)cc2)c[nH]1)N1CC(S(=O)(=O)Cc2ccco2)C1,train,10
O=C(c1cc(-c2ccco2)on1)N(Cc1ccoc1)Cc1cccs1,train,4
O=C(c1cc(-n2cccc2)ccn1)N1CCn2c1nc1ccccc12,test,5
O=C(c1cc(C2CC2)on1)N(C1CCCCC1)C1CCCCC1,train,5
O=C(c1cc(C2CC2)on1)N1CCC(COc2ncccc2C(F)(F)F)CC1,train,5
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1,train,11
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCNCC1,test,5
O=C(c1cc(Cl)c(Cl)[nH]1)c1c(O)cccc1O,train,1
O=C(c1cc(Cl)ccc1Cl)N1CCc2ccccc2C1,test,3
O=C(c1cc(Cl)sc1Cl)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1,train,3
O=C(c1cc(Cn2c(=O)[nH]c(=O)c3c(F)cccc32)ccc1F)N1CCN(c2ncccn2)CC1,train,8
O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O,train,5
O=C(c1cc(S(=O)(=O)Nc2ccccc2F)c(F)cc1Cl)N1CCN2CCCC2C1,train,6
O=C(c1cc2c(s1)CCCC2)N1CC2CC1CC2NS(=O)(=O)c1cccs1,train,5
O=C(c1cc2c(s1)CCCCC2)N1CCC(n2c(=O)[nH]c3ccccc32)CC1,train,4
O=C(c1cc2cc(Br)ccc2o1)N1CC2CC(C1)c1cccc(=O)n1C2,train,51
O=C(c1cc2ccccc2o1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,test,2
O=C(c1cc2ccccc2oc1=O)c1coc2c1cc(O)c1ccccc12,train,9
O=C(c1cc2ccccn2c1)N1CCCC(Cc2nc(-c3ccsc3)no2)C1,train,3
O=C(c1cc2nc(-c3ccccc3)cc(C(F)(F)F)n2n1)N1CCc2ccccc2C1,train,3
O=C(c1ccc(-c2c(Cl)cccc2Cl)o1)N1CC2CC(C1)c1cccc(=O)n1C2,train,5
O=C(c1ccc(-c2ccc(Cl)cc2)o1)N(Cc1ccccn1)c1ccc(N2CCNCC2)cc1,train,13
O=C(c1ccc(-c2ccccc2)cc1)N1CCN(c2ccc(-n3cccn3)nn2)CC1,train,5
O=C(c1ccc(-c2nc3ccc(F)cc3o2)cc1)N1CCN(C(=O)C2(O)CC2)CC1,train,5
O=C(c1ccc(-c2noc(C3CC3)n2)cc1)N1CCCN(c2nc3ncccc3o2)CC1,train,5
O=C(c1ccc(-n2cccc2)cc1)N1C2CCC1CC(n1cccn1)C2,val,5
O=C(c1ccc(-n2nnc3cccnc32)cc1)N(c1ncccc1Cl)C1CCCNC1,val,6
O=C(c1ccc(Br)cc1)N1CCc2cc(-c3ccno3)ccc21,val,5
O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1,train,6
O=C(c1ccc(C(=O)N2CCC(c3ccccc3)C2)cc1)N1CCC(c2ccccc2)C1,train,5
O=C(c1ccc(C(=O)O)c(C(=O)O)c1)c1ccc(C(=O)O)c(C(=O)O)c1,train,9
O=C(c1ccc(C=Cc2[nH]nc3ccccc23)cc1)N1CCNCC1,train,4
O=C(c1ccc(CN2CCOCC2)cc1)N1CCN(C2CC2)CC1,train,5
O=C(c1ccc(COc2cc(Cl)ccc2Cl)o1)N1CCSCC1,val,5
O=C(c1ccc(CSc2ccccc2)cc1)N1CCCCCC1,train,5
O=C(c1ccc(Cl)cc1)N(Cc1ccccc1)C1CCCCC1,train,5
O=C(c1ccc(Cl)cc1)N1CCC(=Cc2ccc(C3=NCCO3)cc2)CC1,train,5
O=C(c1ccc(Cl)cc1)N1CCC(N2CCC(Oc3ccccc3F)CC2)CC1,train,5
O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,train,9
O=C(c1ccc(Cn2cc(Br)cn2)o1)N1N=C(C(F)F)CC1(O)C(F)F,train,9
O=C(c1ccc(F)c(F)c1Nc1ccc(I)cc1F)N1CC(O)(C2CCCCN2)C1,train,25
O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,train,11
O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1,train,5
O=C(c1ccc(F)cc1)C1CCNCC1,val,1
O=C(c1ccc(F)cc1)N(CCNc1ccccc1)c1ccccc1,test,2
O=C(c1ccc(F)cc1)N1CCCC(c2nc(-c3ccc(F)cc3)no2)C1,test,5
O=C(c1ccc(F)cc1)N1CCc2nc(COc3ccccc3)oc2C1,train,5
O=C(c1ccc(F)cc1)c1ccc(F)cc1,train,4
O=C(c1ccc(I)cc1)c1c[nH]cc1-c1ccccc1,train,10
O=C(c1ccc(N2CCOCC2)cc1)N1CC(Cn2ccnn2)C1,train,4
O=C(c1ccc(NCCO)cc1)C1CC1c1ccc(Cl)cc1,train,3
O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1,test,4
O=C(c1ccc(Nc2nccc(-c3cc4ccccc4s3)n2)cc1)N1CCC(N2CCCC2)CC1,test,5
O=C(c1ccc(O)cc1)c1c(O)cc(O)c(C2OC(CO)C(O)C(O)C2O)c1O,train,30
O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O,train,1
O=C(c1ccc(O)cc1)c1ccc(O)cc1O,train,8
O=C(c1ccc(O)cc1O)C1C(c2ccc(O)cc2)OC(c2ccc(O)cc2)C1C(=O)c1ccc(O)cc1O,train,3
O=C(c1ccc(O)cc1O)c1ccc(O)cc1O,val,45
O=C(c1ccc(OCC2CCCN(C(=O)c3ccc(F)c(F)c3)C2)cc1)N1CCOCC1,train,5
O=C(c1ccc(OCCCc2c[nH]cn2)cc1)C1CC1,train,4
O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,train,47
O=C(c1ccc(Oc2ccccc2)cc1)N1CC(Nc2ncccn2)C1,train,5
O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(NC3CCC(CO)OC3)c12,test,10
O=C(c1ccc2c(c1)OCCO2)N1CCCCC1,test,5
O=C(c1ccc2c(c1)OCCOCCOc1ccc(C(=O)N3CC4CC(C3)c3cccc(=O)n3C4)cc1OCCOCCO2)N1CC2CC(C1)c1cccc(=O)n1C2,train,40
O=C(c1ccc2c(ccn2-c2ccc(F)cc2)c1)N1CC(N2CCN(C(=O)c3nccs3)CC2)C1,train,5
O=C(c1ccc2cc[nH]c2c1)N1CCc2c([nH]c(-c3ccc(F)cc3)nc2=O)C1,train,10
O=C(c1ccc2ccccc2c1)c1nn(-c2ccccc2)c2nc(=O)cc(-c3ccccc3)n12,train,5
O=C(c1ccc2nccnc2c1)N1CC2CC1CS2(=O)=O,train,5
O=C(c1ccc2nccnc2c1)N1CCCCC1,test,5
O=C(c1ccc2nnc(C3CC3)n2n1)N1CCN(c2ccc(F)c(Cl)c2)CC1,val,5
O=C(c1ccc2nsnc2c1)N1CC(n2c(C3CC3)nc3ccccc32)C1,train,5
O=C(c1cccc(-c2ccc(N3CCCCCC3)nc2)c1)N1CCC2(CC1)OCCO2,train,4
O=C(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1,train,6
O=C(c1cccc(Br)c1)N1CCC(n2ccnn2)CC1,test,5
O=C(c1cccc(Cl)c1F)N1CCN(Cc2cccc(Nc3nccs3)n2)CC1,train,5
O=C(c1cccc(N2Cc3cccc(Cl)c3C2=O)c1)N1CCC2(CC1)CCN(c1ccncc1)CC2,train,6
O=C(c1cccc(O)c1)c1c(O)cc(O)cc1O,train,24
O=C(c1cccc(S(=O)(=O)N2CCCCCC2)c1)N1c2ccccc2Sc2ccccc21,train,4
O=C(c1cccc2c1OCO2)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,train,1
O=C(c1cccc2ccccc12)c1cn(CCCCCF)c2ccccc12,train,1
O=C(c1cccc2ccccc12)c1cn(CCN2CCOCC2)c2ccccc12,train,1
O=C(c1ccccc1)C(O)c1ccccc1,train,6
O=C(c1ccccc1)N1CC(O)N(c2ccc(Cl)cc2)C1=S,train,8
O=C(c1ccccc1)N1CC2CC(C1)c1cccc(=O)n1C2,train,2
O=C(c1ccccc1)N1CCCCC1,train,1
O=C(c1ccccc1)N1CCCc2cc(NS(=O)(=O)CCOc3ccccc3)ccc21,train,7
O=C(c1ccccc1)N1CCN(CC(O)Cn2c3ccccc3c3ccccc32)CC1,train,7
O=C(c1ccccc1)c1c(O)cc(O)cc1O,train,4
O=C(c1ccccc1)c1c(O)cc(O)cc1OC1OC(CO)C(O)C(O)C1O,train,4
O=C(c1ccccc1)c1cc(Cl)cc(Cl)c1O,train,13
O=C(c1ccccc1)c1cc(Cl)ccc1NC(=O)C1CCCO1,train,5
O=C(c1ccccc1)c1cc(Cl)ccc1O,train,19
O=C(c1ccccc1)c1ccc(Cl)cc1,train,9
O=C(c1ccccc1)c1ccc(O)c(O)c1O,train,32
O=C(c1ccccc1)c1ccc(O)cc1,train,2
O=C(c1ccccc1)c1ccc(O)cc1O,train,45
O=C(c1ccccc1)c1ccc2[nH]c(NC(=O)c3csc(C4CCN(c5ncnc6ccsc56)CC4)n3)nc2c1,train,11
O=C(c1ccccc1)c1ccc2n1CCC2C(=O)O,val,47
O=C(c1ccccc1)c1ccccc1,val,20
O=C(c1ccccc1)c1ccccc1O,test,15
O=C(c1ccccc1Br)N1CCC(COc2ccccn2)C1,train,5
O=C(c1ccccc1Cl)N1CCc2c([nH]c3ccccc23)C1c1ccc([N+](=O)[O-])cc1,train,8
O=C(c1ccccc1Cl)c1cccnc1-c1nnn(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-c1ccncc1,train,9
O=C(c1ccccc1O)N1N=C(c2ccc(Cl)cc2)CC1(O)C(F)(F)F,train,5
O=C(c1ccccc1O)c1[nH]c(Cl)c(Cl)c1-n1c(C(=O)c2ccccc2O)cc(Cl)c1Cl,train,4
O=C(c1ccccc1S(=O)(=O)C(F)F)N(CCc1cccs1)C1CC1,val,5
O=C(c1ccccn1)c1ccc(-c2ccc(Oc3ccccc3)cc2)n1CC1CCNCC1,train,2
O=C(c1ccccn1)c1ccc(-c2cccc(Oc3cccc(F)c3)c2)n1CC1CCNCC1,train,2
O=C(c1ccccn1)c1conc1C(=O)c1ccc(Br)cc1,val,4
O=C(c1cccnc1)N1N=C(c2c(-c3ccccc3)c3cc(Br)ccc3[nH]c2=O)CC1c1ccccc1,train,6
O=C(c1ccco1)N(CCCn1ccnc1)c1nc2c(Cl)cccc2s1,train,1
O=C(c1ccco1)N1CCC2(O)CCCCC2C1c1ccc(F)cc1,test,4
O=C(c1ccco1)N1CCN=C1SCc1cccc(F)c1,train,5
O=C(c1ccco1)c1cn(-c2ccccc2)nc1C(=O)c1nc2ccccc2s1,train,4
O=C(c1cccs1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C1CCS(=O)(=O)C1,train,7
O=C(c1cccs1)N1CCCC(c2n[nH]c(C3CC3)n2)C1,train,9
O=C(c1cccs1)N1CCN(C(=O)C2CC2c2cccs2)CC1,train,5
O=C(c1ccnc(OC2CCOC2)c1)N1CCC(Oc2cnccn2)CC1,train,5
O=C(c1ccncc1)N(NC(=O)C(O)(c1ccccc1)c1ccccc1)c1ccccc1,train,10
O=C(c1ccncc1)N1CC(Oc2nc3ccccc3s2)C1,test,5
O=C(c1ccncc1)N1CCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1,train,14
O=C(c1ccncc1)c1cccc([N+](=O)[O-])c1,train,2
O=C(c1ccoc1)N(c1ccc(Cl)cc1)C1CCN(CCc2ccccc2)CC1,train,1
O=C(c1ccoc1)N1CCCC(c2cc(-c3ccc(F)cc3)[nH]n2)C1,train,16
O=C(c1ccoc1)N1CCN(C2CCS(=O)(=O)CC2)CC1,test,3
O=C(c1ccsc1)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,train,1
O=C(c1ccsc1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1,train,2
O=C(c1ccsc1)N1CC(n2c(O)c3c(c2O)CC=CC3)C1,val,5
O=C(c1ccsc1)N1CCC(COCc2ccc(Cl)cc2)CC1,train,5
O=C(c1cn(-c2cc(Nc3ccccc3)ncn2)cn1)N1CCN(c2ncccn2)CC1,train,12
O=C(c1cn(Cc2ccncc2)c(=O)c2ccccc12)N1CC2CC(C1)c1cccc(=O)n1C2,test,47
O=C(c1cnc(NCc2cnccn2)nc1)N1CCC2(CCOCC2)C1,train,5
O=C(c1cnc2ccc(F)cc2c1Nc1cccc(F)c1)N1CCCCC1,train,8
O=C(c1cncc(Br)c1)N1CC2CN(c3cc(C4CC4)ncn3)CC2C1,test,4
O=C(c1cncc(Br)c1)N1CCC(N2CCCC2)CC1,train,4
O=C(c1cncc(Br)c1)N1CCN(C(=O)c2cc(-c3ccncc3)[nH]n2)CC1,test,10
O=C(c1cnn2c(C(F)(F)F)cc(-c3ccc(Br)cc3)nc12)N1CCc2ccccc2C1,test,3
O=C(c1cnn2c1OCCC2)N1CCC(N2CCN(c3cccc(C(F)(F)F)c3)CC2)CC1,train,5
O=C(c1cnn2cc(Br)ccc12)N1CCN(C(=O)c2ccc(Br)cc2)C(c2ccc(Cl)cc2)C1,val,6
O=C(c1csc(-c2ccccc2)n1)N1CC(Cn2nc(C3CC3)ccc2=O)C1,train,5
O=C(c1csc(-c2cnccn2)n1)N1CCCc2ccccc21,train,8
O=C(c1csc(-n2cccc2)n1)N1CCN(c2ccccc2O)CC1,train,5
O=C(c1nc(-c2ccccc2)n(-c2ccccc2)n1)N1CCc2ccccc2C1,train,4
O=C(c1nc(C2CCCC2)nc2c1OCCO2)N1CCCC1,val,5
O=C(c1nc(Cc2ccc(Cl)cc2)n2ccccc12)C(F)(F)F,train,12
O=C(c1nc2ccccc2s1)N1CCN(CCn2cccn2)CC1,train,4
O=C(c1nccc(N2CCOCC2)n1)N1CCC(c2cccc(C(F)(F)F)n2)CC1,train,4
O=C(c1nccs1)c1ccc(-c2cccc(Oc3ccccc3)c2)n1CC1CCNCC1,train,2
O=C(c1nn(-c2ccc(CN3CCOCC3)cc2)c2c1CS(=O)(=O)c1c(F)cccc1-2)N1CCOCC1,train,10
O=C(c1nn2c(C(F)(F)F)cc(-c3ccccc3)nc2c1Br)N1CCc2ccccc2C1,train,3
O=C(c1nn2c(c1Br)NC(c1cccs1)CC2C(F)(F)F)N1CCCCC1,train,10
O=C(c1onc2c1CCCC2)N1CC2CN(c3nccs3)CC2C1,test,4
O=C1C(=Cc2c[nH]c3ccccc23)C(=O)N(c2ccccc2)C(=O)N1c1ccccc1,train,5
O=C1C(=Cc2cc(O)c(O)c(O)c2)Oc2cc(O)cc(O)c21,train,33
O=C1C(=Cc2ccc(Cl)c(Cl)c2)CNCC1=Cc1ccc(Cl)c(Cl)c1,train,5
O=C1C(=Cc2ccc(O)c(Br)c2)CCCC1=Cc1ccc(O)c(Br)c1,train,9
O=C1C(=Cc2ccc(O)c(Br)c2)CN(Cc2ccccc2)CC1=Cc1ccc(O)c(Br)c1,train,3
O=C1C(=Cc2ccc(O)c(O)c2)Oc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2O,train,30
O=C1C(=Cc2ccc(O)c(O)c2)Oc2cc(O)ccc21,train,23
O=C1C(=Cc2ccc(O)c(O)c2)Oc2ccccc21,train,9
O=C1C(=Cc2ccc(O)cc2)N=C2C(Cc3ccccc3)=NC(c3ccc(O)cc3)=CN12,train,1
O=C1C(=Cc2ccc(O)cc2)Oc2cc(O)ccc21,train,10
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)CNCC1=Cc1ccc([N+](=O)[O-])cc1,train,5
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)CS(=O)(=O)CC1=Cc1ccc([N+](=O)[O-])cc1,train,5
O=C1C(=Cc2ccc3c(c2)OCO3)CCc2ccccc21,train,2
O=C1C(=Cc2ccccc2)C(NC2CCCCC2)c2cc(Br)ccc21,train,5
O=C1C(=Cc2ccccc2)C(NC2CCCCC2)c2ccccc21,test,5
O=C1C(=Cc2cccnc2)C(=O)c2ccccc21,val,1
O=C1C(=Cc2cccs2)CCC1=Cc1cccs1,train,10
O=C1C(=Cc2ccncc2)CCCC1=Cc1ccncc1,train,11
O=C1C(=NC2CCN(Cc3ccccc3)CC2)C(Cl)C(=O)c2ccccc21,test,3
O=C1C(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccccc21,train,3
O=C1C(=O)N(CCOCCO)C(c2ccccn2)C1C(=O)c1cccs1,train,10
O=C1C(=O)N2CCCC2C1c1ccccc1,train,4
O=C1C(=O)c2c(c(O)c3ccccc3c2O)C=C1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1,train,4
O=C1C(=O)c2c(c(O)c3ccccc3c2O)C=C1S(=O)(=O)O,train,5
O=C1C(=O)c2c(ccc3ccccc23)-c2ccccc21,train,2
O=C1C(=O)c2ccccc2-c2ccccc21,train,1
O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1,train,20
O=C1C(Cc2ccc(O)cc2)N2C(=O)CCN(C(=O)NCc3ccccc3)C2CN1Cc1cccc2ccccc12,train,16
O=C1C(Cc2ccccc2)NC(=O)C2(O)CCCN12,train,2
O=C1C(O)=C(c2ccccc2)C(=O)C(O)=C1c1ccccc1,train,10
O=C1C(O)Oc2ccccc2N1O,val,4
O=C1C(O)c2c(O)cc(O)c(C3C(=O)c4c(O)cc(O)cc4OC3c3ccc(O)cc3)c2OC1c1ccc(O)c(O)c1,train,1
O=C1C(O)c2c(O)cc(O)c(C3C(=O)c4c(O)cc(O)cc4OC3c3ccc(O)cc3)c2OC1c1ccc(O)cc1,train,13
O=C1C(O)c2c(O)cc(O)cc2OC1c1c(O)cccc1O,train,15
O=C1C(O)c2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1,val,37
O=C1C(O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1,val,93
O=C1C(O)c2c(O)cc(O)cc2OC1c1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1,train,7
O=C1C(O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1,train,56
O=C1C(O)c2c(O)cc(O)cc2OC1c1ccccc1,train,1
O=C1C(O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3O)cc2OC1c1ccc(O)cc1,test,16
O=C1C(O)c2c(cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)OC1c1ccc(O)c(O)c1,train,6
O=C1C(O)c2c(cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)OC1c1ccc(O)cc1,train,9
O=C1C(O)c2ccc(O)cc2OC1c1cc(O)c(O)c(O)c1,train,13
O=C1C(O)c2ccc(O)cc2OC1c1ccc(O)c(O)c1,train,19
O=C1C(OC2OC(CO)C(O)C(O)C2O)Oc2ccccc2N1O,train,10
O=C1C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)Oc2ccccc2N1O,train,2
O=C1C(Oc2ccccc2)C(c2ccc(Cl)cc2)N1CCn1cnc2c(NCc3ccccc3)ncnc21,train,1
O=C1C(c2[nH]c3ccccc3c2O)=Nc2ccccc21,train,14
O=C1C(c2ccccc2)C2CCCCN12,train,2
O=C1C(c2cccnc2)N(CC2CCCCC2)C(=O)CN1c1ccccc1,train,4
O=C1C2(c3ccccc3)C(c3ccccc3)=C(c3ccccc3)C1(c1ccccc1)c1c(O)[nH]c(O)c12,train,2
O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)cc1,test,3
O=C1C2=C(CCN(Cc3ccccc3)C2)N2CCN=C2N1Cc1ccc(F)cc1F,val,4
O=C1C2=C(SC3OC(CO)C(O)C(O)C3O2)C(=O)c2ccccc21,train,1
O=C1C2CC34CCCN5CC1C1(c6ccccc6NC21CC3)C54,train,1
O=C1C2CCN(CC2)C1(CO)CO,train,5
O=C1C2OCC(O2)C2C1C1C=Cc3ccccc3N1C2C(=O)C12CC3CC(CC(C3)C1)C2,train,2
O=C1C2OCC(O2)C2C1C1C=Cc3ccccc3N1C2C(=O)c1ccccc1,train,2
O=C1C2OCC(O2)C2C1C2C(=O)C12CC3CC(CC(C3)C1)C2,train,2
O=C1C=C(CO)C(=CCO)O1,train,5
O=C1C=C(c2cc(Br)c(O)c(Br)c2)C(=Cc2cc(Br)c(O)c(Br)c2)O1,val,1
O=C1C=C2C(=CCOC2O)O1,test,29
O=C1C=C2C=CC3CC2(O1)C1CCCCN31,val,71
O=C1C=C2OC(c3ccc(O)c(O)c3)=C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C=C2C(=O)C1,train,1
O=C1C=C2OC(c3ccc(O)cc3)=CC=C2C(=O)C1,train,16
O=C1C=CC(=C(c2ccc(O)cc2)c2ccccc2S(=O)(=O)O)C=C1,train,5
O=C1C=CC(=O)C(c2cc(Cl)ccc2Cl)=C1,train,3
O=C1C=CC(=O)C=C1,train,5
O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1,val,2
O=C1C=CC(=O)O1,train,1
O=C1C=CC(=O)c2c(O)cccc21,train,14
O=C1C=CC(=O)c2c1c(O)c1c(NCCNCCO)ccc(NCCNCCO)c1c2O,train,10
O=C1C=CC(=O)c2c1c(O)c1ccc(O)c(O)c1c2O,val,2
O=C1C=CC(=O)c2c1c(O)c1ccccc1c2O,train,73
O=C1C=CC(=O)c2c1ccc1c2ccc2ccccc21,train,2
O=C1C=CC(O)(C=CC(=O)OCC2OC(Oc3ccc(O)cc3)C(O)C(O)C2O)C=C1,train,23
O=C1C=CC(O)(C=CC(=O)OCC2OC(Oc3ccc(O)cc3)C(O)C(OC(=O)C=CC3(O)C=CC(=O)C=C3)C2O)C=C1,train,25
O=C1C=CC(O)(CC(=O)OCC2OC(OC(=O)CC3(O)C=CC(=O)C=C3)C(OC(=O)Cc3ccccc3)C(O)C2O)C=C1,train,39
O=C1C=CC(O)C(C(O)C(O)c2ccccc2)O1,train,2
O=C1C=CC(O)C23OC12C1(Oc2cccc4cccc(c24)O1)C1OC1C3O,train,5
O=C1C=CC2(CCc3cc(O)cc(O)c3)c3cc(CCc4cc(O)cc(O)c4)ccc3OC2C1,train,1
O=C1C=CC2(Oc3cccc4cccc(c34)O2)C23OC12C(O)C=CC3O,train,2
O=C1C=CC2C(c3cccc4c3OCO4)CC1N2Cc1ccccc1,train,4
O=C1C=CC2OC(c3ccccc3)C(O)C2O1,train,17
O=C1C=CCC(C=CCC(O)CC(O)CCc2ccccc2)O1,train,1
O=C1C=CCC(c2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2)O1,train,2
O=C1C=CCC(c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)O1,train,2
O=C1C=CCC2C3CCCN4CCCC(CN12)C34,train,113
O=C1C=CCC2C3CCC[N+]4([O-])CCCC(CN12)C34,train,5
O=C1C=CCCCCCCCCCCCCO1,test,2
O=C1C=CCO1,val,5
O=C1C=Cc2c(c(O)c3ccccc3c2O)C1=O,train,32
O=C1C=c2oc3c(O)c4c(oc5cc(O)c(O)cc54)c(O)c3c2=CC1=O,train,4
O=C1CC(=O)N(c2ccccc2)c2cc(Cl)ccc2N1,train,1
O=C1CC(=O)c2c(c(O)c3ccccc3c2O)C1=O,train,13
O=C1CC(=O)c2cccc(O)c2C1=O,val,1
O=C1CC(=O)c2ccccc2C1=O,train,50
O=C1CC(C(=O)Nc2cccc3ccccc23)C2(CCCCC2)O1,train,9
O=C1CC(C(=O)O)NC(=O)N1,train,38
O=C1CC(O)(c2nccc3c2[nH]c2ccccc23)c2ccncc21,train,1
O=C1CC(O)C(C(O)C(O)C(O)c2ccccc2)O1,train,6
O=C1CC(O)C(C2=CC(=O)c3c(O)cccc3C2=O)O1,train,1
O=C1CC(O)C(COC2OC(CO)C(O)C(O)C2O)O1,train,1
O=C1CC(O)C2C3CC4N(CCC45c4ccccc4N1C25)CC3=CCO,train,1
O=C1CC(O)C2c3c(ccc(O)c31)-c1ccc(O)c3c1C2(O)C=CC3=O,test,1
O=C1CC(O)C2c3c(ccc(O)c31)-c1ccc(O)c3c1C2(O)CCC3=O,train,13
O=C1CC(OC2OC(CO)C(O)C(O)C2O)CO1,train,6
O=C1CC(c2c(O)cccc2O)Oc2cc(O)cc(O)c21,train,6
O=C1CC(c2cc3cc4c(cc3[nH]c2=O)OCO4)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1,train,36
O=C1CC(c2ccc(-c3ccc(C(=O)O)cc3)o2)c2c(ccc3c(=O)c(-c4ccccc4F)coc23)O1,train,39
O=C1CC(c2ccc(-c3ccccc3)o2)c2c(ccc3c2OC(=Cc2ccc4c(c2)OCCO4)C3=O)O1,train,25
O=C1CC(c2ccc(-c3ccccc3C(=O)O)o2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1,train,34
O=C1CC(c2ccc(F)c(F)c2F)c2c(cc(O)c3c(=O)c(-c4ccc(O)cc4)coc23)O1,test,31
O=C1CC(c2ccc(N3CCOCC3)cc2)(c2ccsc2)NC(=O)C1Sc1ccccc1Cl,train,19
O=C1CC(c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)Oc2cc(O)cc(O)c21,train,19
O=C1CC(c2ccc(O)c(-c3cc(C4CC(=O)c5c(O)cc(O)cc5O4)ccc3O)c2)Oc2cc(O)cc(O)c21,train,1
O=C1CC(c2ccc(O)c(O)c2)Oc2c1c(OC1OC(CO)C(O)C(O)C1O)cc(O)c2C1OCC(O)C(O)C1O,train,3
O=C1CC(c2ccc(O)c(O)c2)Oc2c1ccc(OC1OC(CO)C(O)C(O)C1O)c2O,val,34
O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c21,train,11
O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)c(O)cc21,train,2
O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,train,257
O=C1CC(c2ccc(O)c(O)c2)Oc2cc(O)ccc21,train,15
O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(C(=O)O)C(O)C(O)C3O)cc(O)c21,test,14
O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21,test,53
O=C1CC(c2ccc(O)cc2)Oc2c1c(O)c(C1OC(CO)C(O)C(O)C1O)c(O)c2C1OC(CO)C(O)C(O)C1O,train,2
O=C1CC(c2ccc(O)cc2)Oc2c1c(O)cc(O)c2-c1cc(-c2cc(=O)c3c(O)cc(O)cc3o2)ccc1O,train,1
O=C1CC(c2ccc(O)cc2)Oc2c1c(O)cc(O)c2C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1,train,8
O=C1CC(c2ccc(O)cc2)Oc2c1c(O)cc(O)c2C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1,train,35
O=C1CC(c2ccc(O)cc2)Oc2c1c(O)cc(O)c2C1OC(CO)C(O)C(O)C1O,train,2
O=C1CC(c2ccc(O)cc2)Oc2cc(O)c(-c3c(O)cc(O)c4c3OC(c3ccc(O)cc3)CC4=O)c(O)c21,train,29
O=C1CC(c2ccc(O)cc2)Oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c21,train,14
O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,train,204
O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c21,val,21
O=C1CC(c2ccc(O)cc2)Oc2cc(O)ccc21,train,160
O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21,train,184
O=C1CC(c2ccc(O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc21,train,93
O=C1CC(c2ccc(O)cc2)Oc2cc3c(c(O)c21)C(C(=O)c1ccc(O)cc1O)C(c1ccc(O)cc1)O3,train,3
O=C1CC(c2ccc(O)cc2)Oc2ccccc21,test,13
O=C1CC(c2ccc(O)cc2)c2c(ccc3c2OC(=Cc2ccc4c(c2)OCCO4)C3=O)O1,train,31
O=C1CC(c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)Oc2cc(O)ccc21,train,298
O=C1CC(c2ccc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc2)Oc2cc(O)ccc21,train,56
O=C1CC(c2ccc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc21,test,10
O=C1CC(c2ccc(Oc3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)cc2)Oc2cc(O)cc(O)c21,train,2
O=C1CC(c2cccc(Cl)c2)Cc2c1cnn2-c1nc2ccccc2[nH]1,train,8
O=C1CC(c2cccc(O)c2)Oc2ccccc21,train,7
O=C1CC(c2ccccc2)CC2=Nc3ncnn3C(c3cc(F)cc(F)c3)C12,train,8
O=C1CC(c2ccccc2)Cc2[nH]c(=O)c(-c3ccccc3)c(O)c21,train,10
O=C1CC(c2ccccc2)Oc2c(O)ccc(O)c21,train,1
O=C1CC(c2ccccc2)Oc2cc(O)c(Cc3cccc(O)c3O)c(O)c21,train,2
O=C1CC(c2ccccc2)Oc2cc(O)cc(O)c21,val,174
O=C1CC(c2ccccc2)Oc2cc(O)ccc21,train,6
O=C1CC(c2ccccc2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc21,train,12
O=C1CC(c2ccccc2)Oc2ccc(O)cc21,train,24
O=C1CC(c2ccccc2)Oc2ccccc21,train,33
O=C1CC(c2ccccc2Br)Sc2ccccc2N1,train,5
O=C1CC(c2ccccc2Cl)CC2=Nc3ccccc3NC(c3ccc(O)cc3)C12,train,7
O=C1CC(c2ccccc2O)Oc2ccc(O)cc21,train,8
O=C1CC(c2ccccc2O)Oc2ccccc21,train,29
O=C1CC(c2cccnc2)c2c(cc(O)c3c(=O)c(-c4ccc(Cl)cc4)coc23)O1,val,12
O=C1CC(c2cccnc2)c2c(ccc3c2OC(=Cc2ccco2)C3=O)O1,train,45
O=C1CC(c2ccnc3ccccc23)c2c(ccc3c2OC(=Cc2ccccc2)C3=O)O1,test,20
O=C1CC(c2ccncc2)c2c(cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc23)O1,val,50
O=C1CC(c2ccsc2)c2c(cc(O)c3c(=O)cc(-c4ccccc4)oc23)O1,test,13
O=C1CC(c2nc(-c3ccc(C(F)(F)F)cc3)no2)CN1c1ccc2c(c1)OCCO2,train,2
O=C1CC(c2nc(-c3ccccc3Cl)no2)CN1Cc1ccc(F)cc1F,train,4
O=C1CC(n2c(=O)oc3ccccc32)C2COC1O2,train,3
O=C1CC(n2nnn(-c3cccc(O)c3)c2=S)C2COC1O2,test,4
O=C1CC(n2nnnc2-c2ccccc2Cl)C2COC1O2,val,2
O=C1CC2(C(=O)N1)C(=O)N(Cc1ccc(Br)cc1F)C(=O)c1cccn12,train,5
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,train,18
O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1,train,3
O=C1CC2(CCCCC2)C(=O)N1,train,14
O=C1CC2(CCCCC2)CN1,train,21
O=C1CC2(CCCCC2)CO1,train,6
O=C1CC2(CCCCC2)Oc2ccc(O)cc21,train,2
O=C1CC23C=CCN4CCC5c6cc7c(cc6N1C5(CC2)C43)OCO7,train,5
O=C1CC2C(CC(O)C2CO)O1,test,3
O=C1CC2CC1C1CCCC21,test,2
O=C1CC2OCC=C3CN4CCC56c7cc([N+](=O)[O-])ccc7N1C5C2C3CC46,train,1
O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46,test,32
O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46O,val,2
O=C1CC2OCC=C3C[N+]4([O-])CCC56c7ccccc7N1C5C2C3CC64,train,4
O=C1CC2Oc3ccc(CCc4cc(O)cc(O)c4)cc3C23CCc2cc(O)cc(O)c2C3C1,train,1
O=C1CC2c3ccccc3C1c1c2c(O)n(-c2cccnc2)c1O,train,5
O=C1CC=C2C3CC4N(CCC45c4ccccc4N1C25)CC3=CCO,train,1
O=C1CCC(=O)CC1,train,8
O=C1CCC(=O)N(O)CCCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1,train,4
O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1,train,1
O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN1,train,53
O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCCN1,train,42
O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1,val,30
O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCCCCN1,train,19
O=C1CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCOCCN1,train,4
O=C1CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCNC(=O)CCC(=O)N(O)CCCCN1,train,4
O=C1CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCOCCNC(=O)CCC(=O)N(O)CCOCCN1,train,3
O=C1CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN1,train,39
O=C1CCC(=O)NCCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCCN1,train,4
O=C1CCC(C(=O)N2C3CCC2CC(Oc2ccccn2)C3)CN1,train,5
O=C1CCC(C(=O)N2CCCC2C(=O)O)N1,train,5
O=C1CCC(C(=O)N2CSCC2C(=O)O)N1,train,12
O=C1CCC(C(=O)NC(Cc2c[nH]cn2)C(=O)N2CCCC2C(=O)O)N1,train,10
O=C1CCC(C(=O)NC(Cc2ccc(O)cc2)C(=O)O)N1,train,2
O=C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)N1,train,2
O=C1CCC(C(=O)O)N1,test,81
O=C1CCC(Cc2ccc(O)c(O)c2)O1,train,6
O=C1CCC(N2C(=O)c3ccc(O)cc3C2=O)C(=O)N1,train,5
O=C1CCC(N2C(=O)c3cccc(OCCCCCOc4ccc(CC(=O)Nc5cc(C6CCC6)[nH]n5)cc4)c3C2=O)C(=O)N1,train,9
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,test,8
O=C1CCC(N2Cc3c(Br)cccc3C2=O)C(=O)N1,train,4
O=C1CCC(N2Cc3c(C#CCCCNC(=O)c4ccc(NC(=O)C5NC6(CCCCC6)C6(C(=O)Nc7cc(Cl)ccc76)C5c5cccc(Cl)c5F)cc4)cccc3C2=O)C(=O)N1,train,7
O=C1CCC(N2Cc3c(OCc4ccc(CN5CCOCC5)cc4)cccc3C2=O)C(=O)N1,train,5
O=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccc(Cl)cc4)ccc3C2=O)C(=O)N1,train,11
O=C1CCC(N2Cc3cc(O)ccc3C2=O)C(=O)N1,train,10
O=C1CCC(OC2OC(CO)C(O)C(O)C2O)c2c(O)ccc(O)c21,train,1
O=C1CCC(c2ccccc2)(C2CCN(Cc3ccc(I)cc3)CC2)C(=O)N1,val,3
O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,val,8
O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,train,16
O=C1CCC23C=CC(=O)NCCCCNCCCNC(=O)C=Cc4ccc(c2c4)OC3C1,train,12
O=C1CCC2CCC(=O)N12,train,8
O=C1CCC=C2N=C3SCCC(=O)N3C(c3ccc(Cl)cc3)C12,val,5
O=C1CCC=CC1(O)C(=O)OCc1ccccc1OC1OC(CO)C(O)C(O)C1O,val,14
O=C1CCC=NC1=O,train,3
O=C1CCCC(=O)C1,train,9
O=C1CCCC(=O)C1C(c1ccc(O)cc1)C1C(=O)CCCC1=O,train,4
O=C1CCCC1,train,1
O=C1CCCC2=Nc3[nH]c(=O)[nH]c(=O)c3C(c3ccc(-c4cccc(C(F)(F)F)c4)o3)C12,train,3
O=C1CCCC2=Nc3nc(-c4ccncc4)nn3C(c3ccccc3Cl)C12,train,10
O=C1CCCC2C3CC(CN12)C1CC(O)CCN1C3,train,50
O=C1CCCC2C3CC(CN12)C1CCCCN1C3,train,32
O=C1CCCC2C3CCCN4CCCC(CN12)C34,train,30
O=C1CCCC2C3CCC[N+]4([O-])CCCC(CN12)C34,train,25
O=C1CCCC=CCCCCCCCCCC1,train,11
O=C1CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCO1,val,4
O=C1CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCOC(=O)CCCCC(=O)OCCCCO1,val,2
O=C1CCCCC(=O)OCCCCOC(=O)c2ccccc2C(=O)OCCCCO1,train,7
O=C1CCCCC(=O)OCCOCCO1,train,2
O=C1CCCCC1=O,train,1
O=C1CCCCCC=CCCCCCCCCO1,test,4
O=C1CCCCCCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)C1,train,1
O=C1CCCCCCCCCCC(=O)OCCO1,train,2
O=C1CCCCCCCCCCCCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)C1,train,1
O=C1CCCCCCCCCCCCCCO1,train,17
O=C1CCCCCCCCCCCN1,train,10
O=C1CCCCCN1,train,15
O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1,val,5
O=C1CCCCCN1SSN1CCCCCC1=O,train,9
O=C1CCCCN1,val,5
O=C1CCCCO1,train,15
O=C1CCCN1,train,11
O=C1CCCN1C1CCCCC1,train,5
O=C1CCCN1CC#CCN1CCCC1,val,2
O=C1CCCN1CC(=O)N1N=C2CCCCC2C12CCCCC2,train,5
O=C1CCCN1CCO,train,8
O=C1CCCN1Cc1ccccc1,train,1
O=C1CCCN1Cc1cn(C2CN(C(=O)C3(c4cccs4)CCCC3)C2)nn1,test,5
O=C1CCCN1c1ccc(S(=O)(=O)NCc2csc3c2CCCC3)cc1,train,9
O=C1CCCc2[nH]c3ccccc3c21,train,18
O=C1CCCc2[nH]ccc21,train,11
O=C1CCCc2c(O)cccc21,train,5
O=C1CCCc2c1c1ccccc1c(=O)n2Cc1ccccc1,test,4
O=C1CCN(C2OC(CO)C(O)C2O)C(=O)N1,train,8
O=C1CCN(CCc2ccccc2)CC1,test,1
O=C1CCN(Cc2ccccc2)CC1,train,1
O=C1CCN2Cc3ccccc3NC12,train,21
O=C1CCNC(=O)N1,train,21
O=C1CCNCC1,train,1
O=C1CCOc2cc(O)ccc21,train,1
O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC2CC2)cc1,train,5
O=C1CCc2c(Oc3ccc4c(c3)C3C(O4)C3c3nc4cc(C(F)(F)F)ccc4[nH]3)ccnc2N1,val,11
O=C1CCc2c(ccc3ccccc23)O1,train,1
O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,train,16
O=C1CCc2cc(S(=O)(=O)N3CCc4ccccc4C3)ccc2N1,train,4
O=C1CCc2ccc(O)cc2O1,train,1
O=C1CCc2ccc(OCC(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)cc2N1,val,10
O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,train,27
O=C1CCc2ccccc2O1,train,6
O=C1CN(C(=O)N(c2ccccc2)c2ccccc2)CCN1c1nccs1,val,5
O=C1CN(C(=O)c2cccc(NC(=O)CC(c3ccc(Cl)cc3)n3cccc3)c2)CCN1,train,16
O=C1CN(C2CN(c3nc4ccc(Cl)cc4o3)C2)CCN1,train,5
O=C1CN(CCc2ccccc2F)C2CS(=O)(=O)CC2N1c1cccc(Cl)c1,train,6
O=C1CN(S(=O)(=O)c2ccc(Br)cc2)CCN1c1ccccn1,val,5
O=C1CN(c2ccccc2)S(=O)(=O)N1,train,4
O=C1CN(c2ccccc2Cl)CCN1,train,6
O=C1CN(c2ncnc3ncccc23)CCN1c1ccnc(C(F)(F)F)c1,val,17
O=C1CN2NC(=S)N(c3ccc(Cl)cc3)C2=CN1c1ccc(Cl)cc1,train,8
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,train,20
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F,train,1
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,train,2
O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,train,50
O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1,train,1
O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1,train,32
O=C1CN=C(c2ccccc2F)c2cc(Br)ccc2N1,train,1
O=C1CN=C(c2ccccc2F)c2cc(Cl)ccc2N1,train,8
O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1,train,17
O=C1CNC(=O)CN1,train,11
O=C1CNC(c2ccccc2)c2cc(Br)ccc2N1,train,5
O=C1CNCC2c3ccccc3CCN12,train,5
O=C1CNCCN1c1ccccc1Cl,train,6
O=C1CNCc2cccc(c2)Nc2ncnc(n2)-c2cccc(c2)NCCCN1,train,1
O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cccnc5c4)cc3)CC2)CN1C1CC1,train,6
O=C1COCCN1CCN1CCN(c2nc3ccccc3o2)CC1,train,1
O=C1COCc2ccc(Br)cc2N1Cc1ccc(C(F)(F)F)cc1,train,2
O=C1COc2c(CCNCCN(C(=O)CCNCCc3ccc(Cl)c(Cl)c3)C3CCCCC3)ccc(O)c2N1,train,22
O=C1COc2cc(S(=O)(=O)N3CCCC3C(=O)N3CCOCC3)c(Cl)cc2N1,train,10
O=C1COc2ccc(-c3csc(NC(=O)C4CCCO4)n3)cc2N1,train,10
O=C1COc2ccc(S(=O)(=O)Nc3ccc4ncn(Cc5ccccc5)c(=O)c4c3)cc2N1,train,9
O=C1CS(=O)(=O)N(Cc2cccc(F)c2)c2ccsc21,train,4
O=C1CSC(c2ccc(Cl)cc2Cl)N1c1nccs1,train,4
O=C1CSc2ccc(S(=O)(=O)N3CCC(C(=O)NC4CC4)CC3)cc2N1,val,15
O=C1Cc2c(O)cccc2CC1O,train,1
O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1,train,15
O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1,val,5
O=C1Cc2c(oc3c(=O)c4c(oc5cc(=O)c(=O)cc54)c(=O)c23)CC1O,train,2
O=C1Cc2cccc(c2)Oc2c(O)cccc2CCc2ccc(cc2)Oc2cc1cc(O)c2O,train,5
O=C1Cc2ccccc2CO1,train,2
O=C1N(Cc2cc3ccccc3s2)CC2CN(Cc3ccccc3)CCN12,train,1
O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,train,15
O=C1N=C(N2CCCCN2)SC1=Cc1ccc(F)cc1OC(=O)N1CCCC1,train,8
O=C1N=C(N2CCN(CCO)CC2)SC1=Cc1ccc(-c2ccccc2)cc1,train,4
O=C1N=C(N2CCOCC2)CN1c1ccc(Cl)cc1,train,9
O=C1N=C(NCc2cccs2)SC1=Cc1ccc2ncccc2c1,train,8
O=C1N=C(Nc2c(Cl)cccc2Cl)SC1=Cc1ccc2nccnc2c1,train,8
O=C1N=C(c2c[nH]c3ccc(O)cc23)C=C1c1c(O)[nH]c2ccccc12,train,5
O=C1N=C(c2ccc(OC(F)(F)F)cc2)NC12CCNCC2,train,10
O=C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1O,train,57
O=C1N=C(c2ccccc2Cl)c2cc(Cl)ccc2NC1O,train,39
O=C1N=C2C=CC=CN2C12Cc1ccccc1C2,train,5
O=C1N=C2CN(CC3CCCO3)C(=O)C2C(c2ccccc2Cl)N1,train,10
O=C1N=c2ccc(Br)cc2=C1Cc1cc(O)c(O)c(Br)c1,train,4
O=C1N=c2ccc(Br)cc2=C1c1sc(=S)n(C(Cc2ccccc2)C(=O)O)c1O,val,3
O=C1N=c2ccc(C(=O)c3ccco3)cc2=C1Cc1cc(Cl)c(O)c(Cl)c1,train,4
O=C1N=c2ccc(Cl)cc2=C1Cc1cc(Br)c(O)c(Br)c1,train,4
O=C1N=c2ccc(Cn3c(O)csc3=O)cc2=C1Cc1cc(CN2CCOCC2)c[nH]1,train,8
O=C1N=c2ccc(I)cc2=C1Cc1cc(Br)c(O)c(Br)c1,train,5
O=C1N=c2ccc3ncsc3c2=C1Cc1c[nH]cn1,train,8
O=C1N=c2ccccc2=C1c1[nH]c2ccccc2c1O,train,36
O=C1NC(=O)C(=Cc2c[nH]c(=O)c(-c3ccc(N4CCNCC4)nc3)c2)S1,train,10
O=C1NC(=O)C(=Cc2ccc(-c3ccc(F)cc3)o2)S1,train,5
O=C1NC(=O)C(=Cc2ccc(-c3ccc(F)cc3O)o2)S1,train,1
O=C1NC(=O)C(=Cc2ccc(O)c(O)c2)C(=O)N1,train,2
O=C1NC(=O)C(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N1,train,1
O=C1NC(=O)C(=Cc2ccc3c(c2)OC(F)(F)O3)S1,train,5
O=C1NC(=O)C(=Cc2ccc3nccc(-c4ccncc4)c3c2)S1,train,10
O=C1NC(=O)C(=Cc2ccc3nccnc3c2)S1,train,5
O=C1NC(=O)C(=Cc2cccc(C(F)(F)F)c2)S1,test,5
O=C1NC(=O)C(=O)N1,train,2
O=C1NC(=O)C(c2ccc(-c3ccc(Br)cc3)cc2)C1=O,train,5
O=C1NC(=O)C(c2ccccc2)(c2ccc(O)cc2)N1,train,16
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1,train,38
O=C1NC(=O)C(c2ccccc2[N+](=O)[O-])C1=Nc1ccc(O)c(Cl)c1,test,11
O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2,train,13
O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CNCC2,val,5
O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=Cc1ccc2c(c1)OCO2,train,1
O=C1NC(=O)N(Cc2ccccc2)C(=O)C1=Cc1cn(Cc2ccccc2)c2ccccc12,train,4
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=Cc1c[nH]c2ccccc12,train,4
O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(N2CCCCC2)cc1,train,2
O=C1NC(=O)c2c(O)c(-c3ccccc3)c(O)c3cccc1c23,train,4
O=C1NC(=O)c2c1c(-c1ccccc1)cc1[nH]c3ccc(O)cc3c21,test,6
O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C1CCC3O1,train,1
O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc21,train,1
O=C1NC(=O)c2cccc3cccc1c23,train,3
O=C1NC(=O)c2ccccc21,train,1
O=C1NC(=S)SC1=Cc1ccccc1[N+](=O)[O-],train,1
O=C1NC(C(=O)O)CS1,train,5
O=C1NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC12,train,8
O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1c[nH]c2ccccc12,train,14
O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1c[nH]cn1,train,11
O=C1NC(Cc2c[nH]c3ccccc23)C(=O)NC1Cc1ccccc1,train,7
O=C1NC(Cc2c[nH]cn2)C(=O)N2CCCC12,train,10
O=C1NC(Cc2ccc(O)cc2)C(=O)N2CC(O)CC12,train,1
O=C1NC(Cc2ccc(O)cc2)C(=O)N2CCCC12,train,18
O=C1NC(Cc2ccccc2)C(=O)N2CC(O)CC12,train,8
O=C1NC(Cc2ccccc2)C(=O)N2CCCC12,val,13
O=C1NC(Cc2ccccc2)CN2CCCCC12,train,18
O=C1NC(Nc2nc3ccccc3s2)(C(F)(F)F)C(=O)N1Cc1ccccc1,train,10
O=C1NC(c2ccccc2)CC(=O)N2CCCC2C(=O)NC(c2ccccc2)CC(=O)N2CCCC12,train,7
O=C1NC2(CCN(Cc3cc4c(cc3Cl)OCO4)CC2)C(=O)N1Cc1cccc2ccccc12,train,3
O=C1NC2(CCN(Cc3cccc(F)c3)CC2)C(=O)N1Cc1cccc(Oc2ccccc2)c1,train,2
O=C1NC2C(=CC(O)C(O)C2O)c2cc3c(c(O)c21)OCO3,train,15
O=C1NC2C(O)C(O)C(O)C(CO)N2C1=O,train,11
O=C1NC2CCc3nc4ccccc4c(=O)n3C2=Nc2ccccc21,test,7
O=C1NC2c3nc4ccccc4c(=O)n3C1CC21c2ccccc2N2C(=O)C3CCCN3C21,train,1
O=C1NCC(=O)N2C1Cc1c([nH]c3ccccc13)C2c1ccc2c(c1)OCO2,test,10
O=C1NCC(=O)N2CCCC12,train,11
O=C1NCC(c2ccccc2)O1,train,1
O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,train,6
O=C1NCC=C(c2[nH]c(=O)[nH]c2O)c2cc[nH]c21,train,1
O=C1NCCC1(Sc1ccccc1)Sc1ccccc1,train,5
O=C1NCCC12C(=O)Nc1ccccc12,train,1
O=C1NCCCC1C(=O)NCCc1c[nH]c2ccc(O)cc12,train,1
O=C1NCCCc2c1oc1ccc(O)cc21,train,5
O=C1NCCN1C(=O)NCC(O)(c1ccccc1)C1CCOCC1,train,9
O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,test,5
O=C1NCCN1Cc1ccc(Cl)nc1,train,19
O=C1NCCSc2c1sc1ccc(O)cc21,val,5
O=C1NCCc2[nH]c(-c3ccnc(-c4cnc5ccccc5c4)c3)cc21,train,7
O=C1NCCc2[nH]c(-c3ccncc3)cc21,train,7
O=C1NCCc2c(OCC(=O)N3N=C(c4cccs4)CC3c3ccc(F)cc3)cccc21,test,5
O=C1NCCc2c1[nH]c1c(Cl)cccc21,train,7
O=C1NCCc2c1[nH]c1ccccc21,train,13
O=C1NCCc2cc3c(cc21)OCO3,train,2
O=C1NCN(c2ccccc2)C12CCN(C1CCC3CCCc4cccc1c43)CC2,train,5
O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2,train,5
O=C1NCc2c1cc1ccc3c(c1c2-c1ccc2c(c1)OCO2)OCO3,train,5
O=C1NCc2nc3ccccc3c(=O)n2C1Cc1c[nH]c2ccccc12,train,14
O=C1NN(c2ccccc2)C(=O)C1=CC=Cc1ccccc1Cl,val,8
O=C1NNc2nc(CN3Cc4ccccc4C3)nc3cccc1c23,train,5
O=C1NS(=O)(=O)c2ccccc21,train,20
O=C1Nc2c(CO)ccnc2N(C2CC2)c2ncccc21,train,13
O=C1Nc2c(Cl)cccc2C12NC(Cc1ccc(O)cc1)c1c2c(O)n(Cc2ccc3c(c2)OCO3)c1O,train,44
O=C1Nc2cc(Cl)c(Cl)cc2N2CCNCC12,train,4
O=C1Nc2cc(Cl)ccc2Nc2ccccc21,train,1
O=C1Nc2cc3[nH]nc(-c4ccncc4)c3cc2CN1Cc1ccccc1,train,9
O=C1Nc2ccc(Br)cc2C1(O)Cc1ccccn1,test,10
O=C1Nc2ccc(Br)cc2C12NCCc1c2[nH]c2ccccc12,train,3
O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1,train,36
O=C1Nc2ccc(O)cc2OC1OC1OC(CO)C(O)C(O)C1O,train,16
O=C1Nc2ccc(S(=O)(=O)NC(Cc3c[nH]c4ccccc34)C(=O)O)c3cccc1c23,train,5
O=C1Nc2ccc(S(=O)(=O)NC(Cc3ccccc3)C(=O)O)c3cccc1c23,train,6
O=C1Nc2ccc(S(=O)(=O)Nc3nc[nH]n3)c3cccc1c23,train,10
O=C1Nc2cccc(Cl)c2C1=O,val,1
O=C1Nc2cccc3c(O)c4ccccc4c(c23)C1=NCCc1ccccc1,train,1
O=C1Nc2cccc3cc(S(=O)(=O)Nc4ccccc4Cl)cc1c23,train,5
O=C1Nc2ccccc2-c2nc3ccccc3c(=O)n2-c2c(O)cccc21,train,11
O=C1Nc2ccccc2C(=O)N2CCCC12,val,1
O=C1Nc2ccccc2C(O)(c2ccccc2)C1O,train,1
O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1,train,14
O=C1Nc2ccccc2C1=Cc1ccccn1,train,5
O=C1Nc2ccccc2C1=O,train,5
O=C1Nc2ccccc2C2(CCN(CC(Cc3ccccc3)Nc3nc4ccc(F)cc4s3)CC2)N1,train,21
O=C1Nc2ccccc2C2(CCN(CCc3ccc(C(F)(F)F)cc3)CC2)O1,train,6
O=C1Nc2ccccc2OC1OC1OC(CO)C(O)C(O)C1O,test,1
O=C1Nc2ccccc2S(=O)(=O)N1Cc1ccc(F)cc1,train,5
O=C1Nc2nc(-c3c(O)cccc3OCC3CC3)cc(C3CCCNC3)c2CO1,train,6
O=C1Nc2nc(Cl)ccc2C2(CCN(C(=O)OCc3ccccc3)CC2)O1,train,5
O=C1OC(=Cc2ccc(O)cc2)C(=O)C1c1ccc(O)cc1,val,1
O=C1OC(=O)c2ccccc21,train,8
O=C1OC(C(=O)CO)C(O)C1O,train,21
O=C1OC(C(O)CO)C(=O)C1=O,train,11
O=C1OC(C(O)CO)C(O)C1O,train,38
O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1,train,6
O=C1OC(CO)C(O)C(O)C1O,train,20
O=C1OC(CO)C(O)C1O,train,12
O=C1OC(CO)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1,val,2
O=C1OC(COc2ccccc2[N+](=O)[O-])CC1Cc1ccccc1,train,10
O=C1OC(COc2ccon2)CN1c1cc(F)c(C2=CCN(Cc3ccccc3)CC2)c(F)c1,train,1
O=C1OC(N2C(=O)CCC2C(=O)Nc2ccc(Br)cc2F)c2ccccc21,train,1
O=C1OC(Nc2nc(-c3cccc(Br)c3)cs2)c2ccccc21,train,5
O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21,train,3
O=C1OC(c2ccc(O)c(O)c2)C2C(=O)OC(c3ccc(O)c(O)c3)C12,val,1
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,val,14
O=C1OC(c2ccc(O)cc2)Cc2cc(O)cc(O)c21,train,6
O=C1OC(c2ccc(O)cc2)Cc2cccc(O)c21,train,7
O=C1OC2(CCC(C(=O)Nc3ccn(-c4ccccc4F)n3)CC2)c2cnccc21,train,9
O=C1OC2(CCCCC2)C(=O)C1c1ccc(Cl)cc1Cl,train,25
O=C1OC2(CCCN(C(=O)CSc3ccc(F)cc3)C2)c2ccccc21,train,5
O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cccc3cccc1c23,val,9
O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccccc21,train,41
O=C1OC2(c3ccccc31)c1cc(I)c(O)c(I)c1Oc1c2cc(I)c(O)c1I,train,6
O=C1OC2(c3ccccc31)c1ccc(O)c(Br)c1Oc1c2ccc(O)c1Br,train,4
O=C1OC2(c3ccccc31)c1ccc(O)c(O)c1Oc1c2ccc(O)c1O,train,10
O=C1OC2=C(c3ccccc3)C(=O)OC2=C1c1ccccc1,train,4
O=C1OC2C(=O)N3CCCC45CCC6(Nc7ccccc7C26C34)C1C5,train,1
O=C1OC2C(O)C(O)OC2C1O,train,2
O=C1OC2C3CC(C2Sc2ccc(Cl)cc2)C(C(=O)O)C13,test,5
O=C1OC2C3CC(C2Sc2ccc([N+](=O)[O-])cc2)C(C(=O)O)C13,train,2
O=C1OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C2=C1CC(=O)C(O)(O)C2(O)O4)C(OC(=O)c1cc(O)c(O)c(O)c1)O3,train,52
O=C1OC2C3COC(=O)c4cc(O)c(O)c(O)c4-c4c(cc(O)c(O)c4O)C(=O)OC2C(OC(=O)c2cc(O)c(O)c4c2C2=C1CC(=O)C(O)(O4)C2(O)O)C(OC(=O)c1cc(O)c(O)c(O)c1)O3,train,5
O=C1OC2CN3CCCC45CCC6(Nc7ccccc7C26C34)C1C5,train,1
O=C1OCC(Cc2cccc(O)c2)C1Cc1cccc(O)c1,test,40
O=C1OCC(O)C1O,train,1
O=C1OCC(c2ccccc2)=C1Cc1ccccc1,train,7
O=C1OCC2C(O)c3cc4c(cc3C(c3cc(O)c(O)c(O)c3)C12)OCO4,train,1
O=C1OCC2OC(O)C(O)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(=O)c3oc(O)c4c(c(O)c(=O)c5oc(O)c2c3c45)-c2c1cc(O)c(O)c2O,train,74
O=C1OCCC1Sc1nc(-c2ccccc2)c(-c2ccccc2)o1,train,5
O=C1OCCN1C1CCN(c2cccc(C(F)(F)F)n2)C1,train,4
O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1,train,7
O=C1OCCN1c1nnc(Sc2ccc(C(F)(F)F)cn2)s1,train,5
O=C1OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc(cc2)C(=O)OCCOC(=O)c2ccc1cc2,train,14
O=C1OCc2cc3cccc(OC4OC(CO)C(O)C(O)C4O)c3c(O)c21,train,27
O=C1ON=C(c2cccc([N+](=O)[O-])c2)C1=Cc1ccc2c(c1)OCO2,train,2
O=C1ON=C(c2ccccc2)C1=Cc1ccc(O)cc1,test,6
O=C1ON=C(c2ccccc2)C1=Cc1ccc2c(c1)OCO2,train,2
O=C1Oc2cc(O)c3c(c2C12c1c(O)cc(O)cc1OC2c1ccc(O)c(O)c1)OC(c1ccc(O)c(O)c1)C(O)C3,train,18
O=C1Oc2cc(O)cc(O)c2C(c2ccc(O)cc2)C1C1C(=O)Oc2c(O)c(O)c(O)c(O)c2C1c1ccc(O)cc1,train,14
O=C1Oc2cc(O)cc(O)c2C(c2ccc(O)cc2)C1C1C(=O)Oc2cc(O)cc(O)c2C1c1ccc(O)cc1,train,25
O=C1Oc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2C(c2ccc(O)cc2)C1C1C(=O)Oc2cc(O)cc(OC3OC(CO)C(O)C(O)C3O)c2C1c1ccc(O)cc1,train,28
O=C1Oc2ccccc2C1=C1OC(=O)C(c2ccccc2)C1=O,val,5
O=C1SC(=Cc2ccc(OCc3cccc(B(O)O)c3)cc2)C(=O)N1Cc1ccc(F)cc1,train,5
O=C1c2[nH]nc(-c3ccccc3O)c2C(c2ccc(O)cc2)N1Cc1ccc2c(c1)OCO2,train,10
O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCCO,train,10
O=C1c2[nH]nc(-c3ccccc3O)c2C(c2cccc(Oc3ccccc3)c2)N1CCO,train,9
O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1OC1OC(CO)C(O)C(O)C1O,train,10
O=C1c2c(O)cc(O)cc2OC(c2ccc(O)c(O)c2)C1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,train,17
O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1C1C(=O)c2c(O)cc(O)cc2OC1c1ccc(O)cc1,train,19
O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)c(O)c3)oc12,test,2
O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1c1c(O)cc(O)c2c(=O)cc(-c3ccc(O)cc3)oc12,train,26
O=C1c2c(O)cc(O)cc2OC(c2ccc(O)cc2)C1c1c(O)cc(O)c2c1OC(c1ccc(O)cc1)C(O)C2,val,13
O=C1c2c(O)cc(O)cc2OC1(O)Cc1ccc(O)cc1,train,25
O=C1c2c(O)cc(O)cc2OC12c1c(cc(O)c3c1OC(c1ccc(O)cc1)C(O)C3)OC2(O)c1ccc(O)cc1,test,9
O=C1c2c(O)cc(OC3OC(CO)C(O)C(O)C3O)cc2OC(c2ccc(O)cc2)C1C1C(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3O)cc2OC1c1ccc(O)cc1,train,19
O=C1c2c(O)cccc2C(O)(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21,train,12
O=C1c2c(O)cccc2C(c2ccc3c(c2O)C(=O)c2c(O)cc(CO)cc2C3(O)C2OC(CO)C(O)C(O)C2O)(C2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21,train,15
O=C1c2c(OC3OC(CO)C(O)C(O)C3O)cc(O)cc2OC1(O)Cc1ccc(O)cc1,train,6
O=C1c2c(cc(O)c(C3OC(CO)C(O)C(O)C3O)c2O)OC12c1c(cc(O)c3c1OC(c1ccc(O)cc1)C(O)C3)OC2c1ccc(O)cc1,train,8
O=C1c2cc(-c3ccc(OC(F)(F)F)cc3)ccc2OCCN1Cc1ncccn1,test,5
O=C1c2cc(CO)cc(O)c2C(=O)c2c(OC3OC(CO)C(O)C(O)C3O)cccc21,train,75
O=C1c2cc(CO)cc(O)c2C(=O)c2c1cc(O)c(Cl)c2O,train,19
O=C1c2cc(CO)ccc2C(=O)c2c(O)cccc21,train,2
O=C1c2cc(O)cc(O)c2C(=O)c2c(O)cc(CO)cc21,train,10
O=C1c2cc(O)cc(O)c2OCC1c1ccc(O)c(O)c1,train,4
O=C1c2cc3nnn(CCc4cccc(F)c4)c(=O)c3cc2OCN1C1CC1,train,5
O=C1c2ccc(Nc3ccc(F)cc3F)cc2CCc2ccc(OCC(O)CO)cc21,train,9
O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21,train,27
O=C1c2ccc(O)cc2OC(c2ccc(O)cc2)C1C1C(=O)c2ccc(O)cc2OC1c1ccc(O)cc1,train,3
O=C1c2ccc(O)cc2OCC1(OC1OC(CO)C(O)C(O)C1O)c1ccc(O)cc1,train,1
O=C1c2ccc(O)cc2OCC1c1ccc(O)c(OC2OC(CO)C(O)C(O)C2O)c1,train,1
O=C1c2ccc(O)cc2OCC1c1ccc(O)cc1,val,11
O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21,train,102
O=C1c2cccc(O)c2C(=O)c2c(O)cc(COC3OC(CO)C(O)C(O)C3O)cc21,train,1
O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,train,29
O=C1c2cccc(O)c2C(=O)c2c1cc1c(c2O)C2(O)CCOC2O1,train,5
O=C1c2cccc(O)c2C(=O)c2cccc(O)c21,train,2
O=C1c2cccc3c2C(CCC3)CN1C1CN2CCC1CC2,train,11
O=C1c2cccc3cccc(c23)C(=O)C1S(=O)c1ccc(Cl)cc1,train,4
O=C1c2cccc3cccc(c23)C(=O)N1CCCCCC(O)=NO,train,18
O=C1c2ccccc2-c2c3c(cc4ccnc1c24)OCO3,test,70
O=C1c2ccccc2-c2cc(N3CCOCC3)nc3cccc1c23,val,67
O=C1c2ccccc2-c2ccc([N+](=O)[O-])c3cccc1c23,train,2
O=C1c2ccccc2-c2ccc([N+](=O)[O-])cc21,train,1
O=C1c2ccccc2-c2cccc3cccc1c23,val,5
O=C1c2ccccc2-c2ccccc21,train,4
O=C1c2ccccc2-n2c1nc1ccccc1c2=O,train,11
O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1,val,15
O=C1c2ccccc2C(=O)C1c1ccccc1,train,4
O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O,train,3
O=C1c2ccccc2C(=O)C1c1nc2ccccc2cc1O,train,22
O=C1c2ccccc2C(=O)N1CC(O)CNc1ccc(N2CCOCC2)c(F)c1,train,1
O=C1c2ccccc2C(=O)N1CC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,train,1
O=C1c2ccccc2C(=O)N1CC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1,val,5
O=C1c2ccccc2C(=O)N1CCc1noc(-c2ccc(CN3CCCCCC3)s2)n1,val,3
O=C1c2ccccc2C(=O)N1c1ccccc1,train,1
O=C1c2ccccc2C(=O)c2c(NCCc3ccc(O)cc3)ccc(NCCc3ccc(O)cc3)c21,train,5
O=C1c2ccccc2C(=O)c2c(O)cc(O)cc21,train,1
O=C1c2ccccc2C(=O)c2c(O)cccc21,train,10
O=C1c2ccccc2C(=O)c2c1cc(O)c(CO)c2O,train,5
O=C1c2ccccc2C(=O)c2c1cc(OC1OC(COC3OCC(O)C(O)C3O)C(O)C(O)C1O)c(CO)c2O,val,21
O=C1c2ccccc2C(=O)c2c1ccc(COC1OC(COC3OCC(O)C(O)C3O)C(O)C(O)C1O)c2O,val,3
O=C1c2ccccc2C(=O)c2c1cccc2-c1cnn(C2CCNCC2)c1,val,6
O=C1c2ccccc2C(=O)c2cc(O)ccc21,train,3
O=C1c2ccccc2C(=O)c2cc(OC3OC(CO)C(O)C(O)C3O)c(CO)cc21,train,1
O=C1c2ccccc2C(=O)c2ccccc21,train,64
O=C1c2ccccc2C(=O)c2oc(-c3cccnc3)nc21,train,3
O=C1c2ccccc2C(Cc2ccnc(F)c2)(Cc2ccnc(F)c2)c2ccccc21,train,7
O=C1c2ccccc2C(Cc2ccncc2)(Cc2ccncc2)c2ccccc21,train,5
O=C1c2ccccc2C(O)(c2ccccc2)N1c1ccc(I)cc1,train,8
O=C1c2ccccc2C(O)C1c1ccccc1,train,1
O=C1c2ccccc2C(O)N1CCN1C(=O)c2ccccc2C1O,train,10
O=C1c2ccccc2CCC1C1(O)C(=O)Nc2ccc(Cl)cc21,val,4
O=C1c2ccccc2Cc2ccccc21,train,3
O=C1c2ccccc2N2C(=O)c3ccccc3C2N1CCO,train,18
O=C1c2cccnc2OCC2CCCN12,train,5
O=C1c2ncccc2-c2cccnc21,train,4
O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1,val,1
O=CC(=O)O,train,1
O=CC1CC(=O)C(O)C(OC2(CCl)OC(CCl)C(O)C2O)O1,train,1
O=CC=CC=CCCCCCCCC(=O)O,train,1
O=CC=Cc1cc(O)c2c(c1)C(CO)C(c1ccc(O)c(O)c1)O2,train,2
O=CC=Cc1ccc(O)cc1,train,22
O=CC=Cc1ccc2c(c1)OC(CO)C(c1ccc(O)c(O)c1)O2,train,2
O=CC=Cc1ccc2c(c1)OC(c1ccc3c(c1)OC(CO)C(c1ccc(O)c(O)c1)O3)C(CO)O2,train,1
O=CC=Cc1ccccc1,test,7
O=CCC(O)C(O)C(O)CO,train,11
O=CCC(O)C(O)CO,test,5
O=CCC(c1ccccc1)c1ccccn1,train,1
O=CCCC(=O)c1ccc(F)cc1,train,1
O=CCCCC=O,train,1
O=CCCCCCCCC(=O)O,train,2
O=CCCN1CCN(CC=O)CC1,train,2
O=CCCN1CCN(CCO)CC1,train,1
O=CCCNC(=O)c1ccc(Cl)cc1,train,1
O=CCNc1ccccc1,train,1
O=CCc1c[nH]c2ccccc12,train,23
O=CCc1ccccc1,train,4
O=CN(CCO)CCO,train,3
O=CN(Cc1ccco1)C(C(=O)NC1CCCCC1)c1cccnc1,train,1
O=CN(Cc1ccco1)C(C(=O)NCc1ccccc1)c1cccnc1,test,1
O=CN(O)CCCC(NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C1COC(c2ccccc2O)=N1)C(=O)NC1CCCN(O)C1=O,train,2
O=CN(O)CCCC(NC(=O)C(CO)NC(=O)C1COC(c2ccccc2O)=N1)C(=O)NCCC(=O)NC1CCCN(O)C1=O,train,1
O=CN1CC2CC(C1)c1cccc(=O)n1C2,train,4
O=CN1CCCCC1C1CCC2CCCCN2C1,train,1
O=CN1CCN(c2cccc(Cl)c2)CC1,train,6
O=CN1CCc2c([nH]c3ccccc23)C1c1cccc2cccnc12,train,1
O=CNC1CCCCC1,train,2
O=CNCC(=O)O,train,14
O=CNCCC(c1ccccc1)c1ccccn1,train,6
O=CNCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCCC(=O)O,train,1
O=CNCc1ccccc1,val,9
O=CNc1ccccc1C(=O)O,train,1
O=Cc1c(O)cc2c(c1O)C(=O)OC2,train,1
O=Cc1c(O)ccc2ccccc12,val,2
O=Cc1c2[nH]c3ccccc3c2cc2[nH]c3ccccc3c12,train,5
O=Cc1c[nH]c2c1ccc1ccccc12,train,7
O=Cc1c[nH]c2cccc(O)c12,test,9
O=Cc1c[nH]c2ccccc12,train,25
O=Cc1cc(Cc2ccccc2)cc([N+](=O)[O-])c1O,train,5
O=Cc1cc(Cl)c(O)c(Cl)c1,train,4
O=Cc1cc(O)c2c(c1)C(=O)c1cc(O)c(Cl)c(O)c1C2=O,train,1
O=Cc1cc(O)ccc1O,train,7
O=Cc1ccc(CO)o1,train,2
O=Cc1ccc(N2CCOCC2)cc1,val,1
O=Cc1ccc(NC(C=CC=CCO)CC(=O)O)cc1,train,3
O=Cc1ccc(O)c(O)c1,train,12
O=Cc1ccc(O)cc1,train,53
O=Cc1ccc(O)cc1O,train,8
O=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,17
O=Cc1ccc[n+]([O-])c1,train,1
O=Cc1cccc(C(=O)O)c1,train,1
O=Cc1cccc(O)c1,train,18
O=Cc1cccc2[nH]ccc12,train,1
O=Cc1ccccc1,train,4
O=Cc1ccccc1-n1c(=O)[nH]c(=O)c2ccccc21,train,1
O=Cc1ccccc1C(=O)O,train,8
O=Cc1ccccc1Nc1ccccc1Cl,train,10
O=Cc1ccccc1O,train,4
O=Cc1ccccc1OC1OC(CO)C(O)C(O)C1O,train,1
O=Cc1ccccc1S(=O)(=O)O,train,5
O=Cc1cccn1-c1ccccc1,train,1
O=Cc1ccco1,train,4
O=Cc1cn(C2OC3C(O)CC(C(=O)O)OC3C2O)c(=O)[nH]1,train,2
O=Cc1cn(Cc2ccc(Cl)cc2)c2ccccc12,train,4
O=NN(c1ccccc1)c1ccccc1,val,7
O=NN1CCCC1,train,4
O=NN1CCCCC1,train,4
O=NN1CCNCC1,train,4
O=NN1CCOCC1,train,10
O=NNC1=NCCN1Cc1ccc(Cl)nc1,train,1
O=Nc1c(-c2c(O)[nH]c3cc(Br)ccc23)[nH]c2ccccc12,test,10
O=Nc1c(-c2c(O)[nH]c3ccc(F)cc23)[nH]c2ccccc12,train,11
O=Nc1c(-c2c(O)[nH]c3ccc(I)cc23)[nH]c2ccccc12,train,10
O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12,train,10
O=Nc1c(O)[nH]c2c(Cl)c(Cl)ccc12,train,4
O=Nc1ccc(Nc2ccccc2)cc1,train,13
O=P(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1,train,14
O=P(Cc1ccccc1)(c1ccccc1)c1ccccc1,train,20
O=P(O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,val,2
O=P(O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,7
O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O,test,1
O=P(O)(O)CP(=O)(O)OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O,train,5
O=P(O)(O)Cc1ccccc1,train,20
O=P(O)(O)O,train,6
O=P(O)(O)OC(CO)CO,train,22
O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,test,9
O=P(O)(O)OC1C(O)C(O)C(O)C(O)C1OP(=O)(O)O,train,1
O=P(O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1O,train,3
O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O,train,465
O=P(O)(O)OC1OC(CO)C(O)C(O)C1O,train,54
O=P(O)(O)OCC(O)C(O)C(O)C(O)CO,train,6
O=P(O)(O)OCC(O)CO,train,18
O=P(O)(O)OCC(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)CO,train,1
O=P(O)(O)OCC1OC(O)(CO)C(O)C(O)C1O,train,4
O=P(O)(O)OCC1OC(O)(CO)C(O)C1O,train,7
O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O,train,15
O=P(O)(O)OCC1OC(O)C(O)C(O)C1O,train,47
O=P(O)(O)OCC1OC(O)C(O)C1O,train,25
O=P(O)(O)OCC1OC(O)CC1O,train,2
O=P(O)(O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,4
O=P(O)(O)OCC1OC(OP(=O)(O)O)C(O)C(O)C1O,test,2
O=P(O)(O)OCC1OC(OP(=O)(O)OP(=O)(O)O)C(O)C1O,train,3
O=P(O)(O)OCC1OC(n2cnc3c(=S)[nH]cnc32)C(O)C1O,train,2
O=P(O)(O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,31
O=P(O)(O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,val,35
O=P(O)(O)Oc1c(O)oc(C(O)CO)c1O,train,9
O=P(O)(O)Oc1c[nH]c2ccc(Br)c(Cl)c12,train,1
O=P(O)(O)Oc1ccccc1,train,19
O=P(O)(O)c1ccccc1,train,31
O=P(O)(OC(CCl)CCl)OC(CCl)CCl,train,7
O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,6
O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,2
O=P(O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,6
O=P(O)(OCCCl)OCCCl,train,6
O=P(O)(OCc1ccccc1)OCc1ccccc1,train,18
O=P(O)(Oc1ccccc1)Oc1ccccc1,train,44
O=P(O)(c1ccccc1)c1ccccc1,train,5
O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,train,18
O=P(OCCCl)(OCCCl)OCC(CCl)(CCl)COP(=O)(OCCCl)OCCCl,train,12
O=P(OCCCl)(OCCCl)OCCCl,train,33
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccc(O)cc1,train,10
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1cccc(O)c1,train,4
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1cccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)c1,train,14
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,test,59
O=P(c1ccccc1)(c1ccccc1)c1ccccc1,test,46
O=P1(N(CCCl)CCCl)NCCCO1,train,43
O=P1(N(CCCl)CCCl)OCCCN1CCCl,val,4
O=P1(NCCCl)OCCCN1CCCl,train,39
O=S(=O)(C1CC1)N1CCC(c2ccc3cccnc3n2)CC1,train,5
O=S(=O)(C1CC1)N1CCCN(Cc2csc(C3CCCC3)n2)CC1,train,5
O=S(=O)(CC1(C(O)=NO)CCOCC1)c1ccc(Oc2ccc(Cl)cc2)cc1,val,5
O=S(=O)(CC1CC(c2ccccc2)=NN1c1ccccc1)N1CCOCC1,train,5
O=S(=O)(CC1CSc2ncnc3ncn1c23)c1ccc2ccccc2c1,train,15
O=S(=O)(CCC(F)(F)F)NCc1cncc(-c2ccco2)c1,val,14
O=S(=O)(CCC(F)=C(F)F)c1ncc(Cl)s1,train,6
O=S(=O)(CCCOc1ccc2c(c1)OCO2)NCC1CCCCC1,train,9
O=S(=O)(CCc1ccccc1)N1CCCc2cnc(N3CCOCC3)nc21,train,5
O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCCC1,train,8
O=S(=O)(CCc1ccccc1)NCC(c1ccc2c(c1)OCO2)N1CCOCC1,val,5
O=S(=O)(Cc1c(F)cccc1Cl)N1CCC(CN2CCCCCC2)CC1,train,5
O=S(=O)(Cc1cc(F)ccc1F)Nc1ccn2nccc2c1,train,10
O=S(=O)(Cc1ccc(Br)cc1)NCCCN1CCOCC1,train,4
O=S(=O)(Cc1ccc(Br)cc1)Nc1cccc2cccnc12,train,4
O=S(=O)(Cc1ccc(F)cc1)N1CCCC(Oc2ncc(Br)cn2)C1,train,5
O=S(=O)(Cc1ccccc1)N1C=Cc2ccccc2C1c1c[nH]c2ccccc12,train,8
O=S(=O)(Cc1ccccc1)N1CCC(N(c2cc(C(F)(F)F)ncn2)C2CC2)CC1,train,7
O=S(=O)(Cc1ccccc1)NCC1CCCN1c1nccs1,val,5
O=S(=O)(N1CCCCCC1)N1CCC(COc2ccc3nnc(C(F)(F)F)n3n2)C1,test,8
O=S(=O)(N1CCCCCC1)N1CCCN(S(=O)(=O)N2CCCCCC2)CC1,train,5
O=S(=O)(NC1(C(O)=NO)CCOCC1)c1ccc(Oc2ccc(F)cc2)cc1,train,13
O=S(=O)(NC1CCCC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1,train,11
O=S(=O)(NC1CCCC(N2c3ccccc3Oc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1,train,24
O=S(=O)(NC1CCCCC1)c1ccc2c(c1)C(=NO)c1cc(S(=O)(=O)NC3CCCCC3)ccc1-2,train,5
O=S(=O)(NC1CCCCC1NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1,train,9
O=S(=O)(NC1CCCN(CC2COCCO2)C1)C1CC1,train,5
O=S(=O)(NC1CCN(c2ccccn2)C1)c1cccc(Cl)c1,train,10
O=S(=O)(NC1CCNCC1)c1cc(S(=O)(=O)c2ccccc2)ccc1C(F)(F)F,train,8
O=S(=O)(NC1CN(C2CCOCC2)C1)c1cccc(C(F)(F)F)c1,val,11
O=S(=O)(NC1COCC(n2c3ccc(Cl)cc3c3cc(Cl)ccc32)C1O)c1ccc(OC(F)(F)F)cc1,train,8
O=S(=O)(NCC(O)(c1cccs1)C1CC1)c1cccc2ccccc12,train,5
O=S(=O)(NCC(c1ccccc1)S(=O)(=O)c1cccs1)c1cccs1,val,5
O=S(=O)(NCC1CC1)c1ccc(Nc2nccc(N3CCCc4cc(O)ccc43)n2)cc1,val,8
O=S(=O)(NCCC(c1ccccc1)c1ccccc1)c1cc2c3c(c1)cc(O)n3CCC2,train,14
O=S(=O)(NCCCCCCc1ccccc1)c1cccc2c(Cl)cccc12,train,1
O=S(=O)(NCCCCCNS(=O)(=O)c1ccc(Cl)nc1)c1ccc(Cl)nc1,test,10
O=S(=O)(NCCCN1c2ccccc2CCc2ccc(Cl)cc21)c1ccc(OC(F)(F)F)cc1,train,11
O=S(=O)(NCCNCC=Cc1ccc(Br)cc1)c1cccc2cnccc12,train,3
O=S(=O)(NCCSSCCNS(=O)(=O)c1cc(Cl)ccc1Cl)c1cc(Cl)ccc1Cl,train,10
O=S(=O)(NCc1cccc(I)c1)N1CCOCC1,train,7
O=S(=O)(NCc1ccco1)c1cccc2c(S(=O)(=O)NCc3ccco3)cccc12,val,5
O=S(=O)(NCc1ccnc(-c2ccsc2)c1)c1ccccc1C(F)(F)F,train,13
O=S(=O)(NNc1cccc(Cl)n1)c1ccc(Br)cc1,train,9
O=S(=O)(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,test,5
O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F,test,14
O=S(=O)(Nc1cc(-c2ccoc2)no1)c1ccc2c(c1)CCC2,val,10
O=S(=O)(Nc1ccc(Br)cc1)N1CCCC1,train,5
O=S(=O)(Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1)c1cccs1,train,5
O=S(=O)(Nc1ccc(C=CC(O)=NO)cc1)c1ccc(-c2ccccc2)cc1,train,1
O=S(=O)(Nc1ccc(Cl)cn1)c1cc(-c2noc(C3CCCC3)n2)cs1,train,9
O=S(=O)(Nc1ccc(F)cc1)c1ccccc1,train,5
O=S(=O)(Nc1ccc(Oc2cccnc2)cc1)c1ccc2c(c1)CNCC2,test,4
O=S(=O)(Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CCC2)c1ccccc1Cl,train,5
O=S(=O)(Nc1ccc2c(c1)OC1(CCCC1)O2)c1ccc(F)cc1,train,5
O=S(=O)(Nc1ccc2c(c1)OCCO2)c1ccc(-c2nnc(C3CCC3)o2)o1,train,10
O=S(=O)(Nc1cccc(C#CC=CC(O)=NO)c1)c1ccccc1,train,6
O=S(=O)(Nc1cccc(C2OCC(COc3ccc(Cl)cc3)O2)c1)c1ccccc1,train,5
O=S(=O)(Nc1ccccc1)c1cccc(C=CC(O)=NO)c1,train,6
O=S(=O)(Nc1ccccc1)c1ccccc1,test,2
O=S(=O)(Nc1nc2cc(Cl)c(Cl)cc2[nH]1)c1ccccc1,train,10
O=S(=O)(Nc1nccs1)c1cnc(Cl)c(Br)c1,train,5
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,4
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,test,5
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,5
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,test,11
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)F,train,1
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)F,train,4
O=S(=O)(O)C(F)(F)C(F)(F)F,train,4
O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl,train,3
O=S(=O)(O)C(F)(F)C(F)(F)OC(F)(F)C(F)(F)F,train,6
O=S(=O)(O)C(F)(F)C(F)=CF,test,1
O=S(=O)(O)C(F)(F)F,test,5
O=S(=O)(O)C1(F)C(F)(F)C(F)(F)C(F)(C(F)(F)C(F)(F)F)C(F)(F)C1(F)F,test,4
O=S(=O)(O)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F,train,1
O=S(=O)(O)C1CCC(F)(F)CC1,test,1
O=S(=O)(O)CC(O)CCl,train,9
O=S(=O)(O)CC(O)CN1CCN(CCO)CC1,train,9
O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,6
O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,9
O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,21
O=S(=O)(O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,10
O=S(=O)(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,train,13
O=S(=O)(O)CCCN1CCOCC1,train,11
O=S(=O)(O)CCCS(=O)(=O)O,train,4
O=S(=O)(O)CCN1CCN(CCO)CC1,test,16
O=S(=O)(O)CCN1CCN(CCS(=O)(=O)O)CC1,train,20
O=S(=O)(O)CCN1CCOCC1,train,13
O=S(=O)(O)CCNC(CO)(CO)CO,val,16
O=S(=O)(O)CCNC1CCCCC1,train,9
O=S(=O)(O)CCO,train,7
O=S(=O)(O)CCS,train,2
O=S(=O)(O)CCSSCCS(=O)(=O)O,val,5
O=S(=O)(O)NC1CCCCC1,val,27
O=S(=O)(O)OC(n1cncn1)C1(c2ccc(F)cc2)OC1c1ccccc1Cl,train,4
O=S(=O)(O)OCC(F)(F)CC(F)(F)CC(F)F,train,1
O=S(=O)(O)OCC(F)(F)CC(F)F,test,1
O=S(=O)(O)OCc1ccccc1,train,2
O=S(=O)(O)ON=C(CC(O)c1ccccc1)SC1OC(CO)C(O)C(O)C1O,train,12
O=S(=O)(O)ON=C(CCCO)SC1OC(CO)C(O)C(O)C1O,train,7
O=S(=O)(O)ON=C(CCc1ccccc1)SC1OC(CO)C(O)C(O)C1O,train,1
O=S(=O)(O)ON=C(Cc1c[nH]c2cccc(O)c12)SC1OC(CO)C(O)C(O)C1O,train,1
O=S(=O)(O)ON=C(Cc1c[nH]c2ccccc12)SC1OC(CO)C(O)C(O)C1O,train,10
O=S(=O)(O)ON=C(Cc1ccc(O)cc1)SC1OC(CO)C(O)C(O)C1O,train,13
O=S(=O)(O)ON=C(Cc1ccccc1)SC1OC(CO)C(O)C(O)C1O,train,14
O=S(=O)(O)Oc1c(O)oc(C(O)CO)c1O,train,1
O=S(=O)(O)Oc1c[nH]c2ccccc12,train,46
O=S(=O)(O)Oc1cc(O)cc(O)c1,train,2
O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1,train,10
O=S(=O)(O)Oc1cccc(O)c1,train,6
O=S(=O)(O)Oc1cccc(O)c1O,train,3
O=S(=O)(O)Oc1ccccc1,train,6
O=S(=O)(O)Oc1ccccn1,train,2
O=S(=O)(O)Oc1cccnc1,train,2
O=S(=O)(O)Oc1ccnc2ccccc12,test,2
O=S(=O)(O)c1c(F)c(F)c(OCCCCCC(F)Cl)c(F)c1F,train,1
O=S(=O)(O)c1cc(Cl)c(Cl)cc1Cl,train,3
O=S(=O)(O)c1cc(Cl)c(O)c(Cl)c1,test,1
O=S(=O)(O)c1cc(Cl)cc(Cl)c1O,train,5
O=S(=O)(O)c1cc(Cl)ccc1Cl,test,6
O=S(=O)(O)c1cc(O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c34,train,5
O=S(=O)(O)c1cc(O)ccc1O,train,7
O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccccc3)c(O)ccc2c1,train,3
O=S(=O)(O)c1ccc(Cl)cc1,train,3
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
O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,train,5
O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3ccccc23)c2ccccc12,train,3
O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3ccccc23)cc1,train,12
O=S(=O)(O)c1ccc(O)cc1,test,5
O=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)nc2c1,train,35
O=S(=O)(O)c1ccc2cc(N=Nc3cc(S(=O)(=O)O)c4cccnc4c3O)ccc2c1,train,10
O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1,val,3
O=S(=O)(O)c1ccc2cc(O)ccc2c1,test,7
O=S(=O)(O)c1ccc2ccc(S(=O)(=O)O)cc2c1,val,2
O=S(=O)(O)c1ccc2ccccc2c1,train,31
O=S(=O)(O)c1cccc2c(O)cccc12,train,1
O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12,train,5
O=S(=O)(O)c1cccc2cccc(Nc3ccccc3)c12,train,12
O=S(=O)(O)c1cccc2ccccc12,train,8
O=S(=O)(O)c1ccccc1,train,12
O=S(=O)(O)c1nc2ccccc2s1,test,26
O=S(=O)(Oc1ccc(Cl)cc1)c1ccccc1,train,9
O=S(=O)(c1ccc(-c2ccc(Cl)c(Cl)c2)cc1)N1C2CCC1c1cncnc1C2,train,5
O=S(=O)(c1ccc(Cl)cc1)N1CCN(C(=S)NCc2ccco2)CC1,train,2
O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccc(N3CCOCC3)nn2)CC1,val,5
O=S(=O)(c1ccc(Cl)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CC1,train,4
O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,val,2
O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1,train,39
O=S(=O)(c1ccc(O)cc1O)N1Cc2cc(O)cc(O)c2C1,train,4
O=S(=O)(c1ccc(OC(F)(F)F)cc1)N1CCn2nc3c(c2C1)CCC3,train,5
O=S(=O)(c1ccc(OCc2ccccc2)cc1)c1ccccc1O,train,6
O=S(=O)(c1ccc2c(c1)CCCC2)N1CC(N2CCCC2)C1,train,5
O=S(=O)(c1ccc2c(c1)Cc1cc(S(=O)(=O)N3CCCC3)ccc1-2)N1CCCC1,train,5
O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC(c2ccsc2)C1,train,5
O=S(=O)(c1ccc2nncn2c1)N(Cc1cc(F)cc(F)c1)c1cc(F)cc(F)c1,train,13
O=S(=O)(c1cccc(C(F)(F)F)c1)c1ccc(O)cn1,train,5
O=S(=O)(c1cccc(F)c1)N1CCn2cccc2C1c1ccccc1F,val,5
O=S(=O)(c1cccc2c(Cl)cccc12)N1CCCNCC1,train,5
O=S(=O)(c1cccc2c(I)cccc12)N1CCCNCC1,train,5
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1,train,5
O=S(=O)(c1cccc2cnccc12)N1CCNCC1,train,6
O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,train,14
O=S(=O)(c1ccccc1)N(CCN(c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1,train,3
O=S(=O)(c1ccccc1)N1CC2CN(Cc3cc(C4CC4)on3)CC2C1,train,6
O=S(=O)(c1ccccc1)N1CCCSCC1CN1CCCC1,train,5
O=S(=O)(c1ccccc1)c1ccccc1,train,7
O=S(=O)(c1ccccc1)c1cnc2c(N3CCNCC3)cccc2c1,train,5
O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCCc1ccccc1,train,5
O=S(=O)(c1ccccc1)c1nc(-c2ccco2)oc1NCc1ccccc1,val,4
O=S(=O)(c1ccccc1)c1nc(-c2cccs2)oc1NCc1ccc2c(c1)OCO2,train,4
O=S(=O)(c1ccccc1)c1nnn2c1nc(N1CCCCCC1)c1sccc12,val,5
O=S(=O)(c1ccccc1)n1c(I)cc2c(Cl)ncnc21,train,5
O=S(=O)(c1cccn2cnnc12)N(Cc1ccccc1F)c1ccc(F)c(F)c1,train,9
O=S(=O)(c1cccnc1)N1CCC(COc2cccc(C(F)(F)F)n2)C1,train,5
O=S(=O)(c1cnccc1Nc1cccc(C(F)(F)F)c1)N1CCOCC1,train,10
O=S(O)(ON=C(SC1OC(C(C(C1O)O)O)CO)Cc2ccc(O)cc2)=O,train,1
O=S(O)(ON=C(SC1OC(C(C(C1O)O)O)CO)Cc2ccccc2)=O,train,1
O=S(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O,train,4
O=S(c1ccccc1)c1ccccc1,train,1
O=S1(=O)CC(NCCc2c[nH]c3ccccc23)C(S(=O)(=O)c2ccc(Cl)cc2)C1,train,7
O=S1(=O)CC(NCCc2c[nH]c3ccccc23)C(S(=O)(=O)c2ccc(F)cc2)C1,test,7
O=S1(=O)CC(NCCc2c[nH]c3ccccc23)C(S(=O)(=O)c2ccccc2)C1,train,7
O=S1(=O)CC(NCCc2c[nH]c3ccccc23)C(S(=O)(=O)c2cccs2)C1,val,8
O=S1(=O)CC(NCc2ccc3c(c2)OCO3)C(S(=O)(=O)c2ccccc2)C1,train,7
O=S1(=O)CC(O)C(N2CCC(c3nc4ccccc4s3)CC2)C1,train,6
O=S1(=O)CC2N=C(SCCCc3ccccc3)N(Cc3ccccc3Cl)C2C1,train,5
O=S1(=O)CC2N=C(SCc3ccc(Cl)c(Cl)c3)N(c3ccc4c(c3)OCCO4)C2C1,train,9
O=S1(=O)CCC(CN2CCC(COc3ncccn3)CC2)C1,train,3
O=S1(=O)CCN(Cc2cc(NCC3CCOCC3)c3[nH]c(-c4ccccc4)cc3c2)CC1,train,6
O=S1(=O)NC2CCCN2c2ccccc21,train,5
O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21,val,6
O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,train,1
O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1,train,4
O=S1(=O)c2ccccc2NC(c2cccc(OC3CSC3)c2)N1Cc1ccccc1,train,5
O=S1CC(O)CS1,val,1
O=S1c2ccccc2N=C(N2CCN(CCOCCO)CC2)c2ccccc21,val,5
O=[N+]([O-])C(Br)(CO)CO,train,16
O=[N+]([O-])C1=C2N(Cc3ccc(Cl)nc3)CCN2C2CCC1O2,train,9
O=[N+]([O-])C1=Cc2ccccc2OC1c1ccc2c(c1)OCO2,train,2
O=[N+]([O-])CCc1ccc(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)cc1,test,25
O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1,train,61
O=[N+]([O-])NC1=NCCN1Cc1cnc(Cl)s1,train,11
O=[N+]([O-])Nc1nccn1Cc1ccc(Cl)nc1,test,1
O=[N+]([O-])OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O,val,8
O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl,val,3
O=[N+]([O-])c1c(Nc2cc(F)cc(Cl)c2)ccc2nonc12,val,6
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl,train,14
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1NNC(=S)Nc1ccc(F)cc1,test,5
O=[N+]([O-])c1cc(Cl)ccc1S(=O)(=O)N1CCN(Cc2ccccc2)CC1,train,2
O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO,train,4
O=[N+]([O-])c1cc(NC2CC(O)C(O)CO2)cc(Sc2ccccc2)c1,train,6
O=[N+]([O-])c1cc(Nc2ccc3nonc3c2[N+](=O)[O-])ccc1Cl,train,5
O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccccc1,val,2
O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O,test,10
O=[N+]([O-])c1cc[n+]([O-])c2ccccc12,train,24
O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1,train,4
O=[N+]([O-])c1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1,train,2
O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,train,4
O=[N+]([O-])c1ccc(-c2nccc3ccccc23)cc1,test,1
O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,train,2
O=[N+]([O-])c1ccc(CNc2nc(NCc3cccc(C(F)(F)F)c3)nc3[nH]cnc23)cc1,train,12
O=[N+]([O-])c1ccc(COc2cc3c(cc2OCc2ccc([N+](=O)[O-])cc2)OC2(C=C3)CCOCC2)cc1,test,5
O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1,train,18
O=[N+]([O-])c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,train,13
O=[N+]([O-])c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1,train,3
O=[N+]([O-])c1ccc(NCc2ccccc2)c2nonc12,train,5
O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)O)c2)c([N+](=O)[O-])c1,train,2
O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,train,7
O=[N+]([O-])c1ccc(Nc2ccccc2-c2ccccc2)c2nonc12,train,6
O=[N+]([O-])c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1,train,5
O=[N+]([O-])c1ccc(O)c(O)c1,train,2
O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,train,20
O=[N+]([O-])c1ccc(O)c2ncccc12,train,6
O=[N+]([O-])c1ccc(O)cc1,train,23
O=[N+]([O-])c1ccc(O)cc1C(F)(F)F,train,5
O=[N+]([O-])c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,7
O=[N+]([O-])c1ccc(ON=Cc2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1,train,6
O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,train,4
O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1,train,6
O=[N+]([O-])c1ccc(Oc2ccc3c(c2)CCC(c2ccccc2)O3)nc1,train,10
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)c([N+](=O)[O-])c1,train,10
O=[N+]([O-])c1ccc(SCCCCCCO)c2nonc12,train,3
O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12,train,5
O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,train,6
O=[N+]([O-])c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1,test,11
O=[N+]([O-])c1ccc2[nH]c(=S)[nH]c2c1,train,3
O=[N+]([O-])c1ccc2[nH]c(COCc3nc4cc([N+](=O)[O-])ccc4[nH]3)nc2c1,train,15
O=[N+]([O-])c1ccc2[nH]cnc2c1,val,14
O=[N+]([O-])c1ccc2c(c1)N=CNS2(=O)=O,train,1
O=[N+]([O-])c1ccc2c[nH]nc2c1,train,1
O=[N+]([O-])c1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34,train,1
O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34,train,1
O=[N+]([O-])c1cccc(O)c1[N+](=O)[O-],test,1
O=[N+]([O-])c1cccc(S(=O)(=O)O)c1,val,4
O=[N+]([O-])c1cccc2c[nH]nc12,val,2
O=[N+]([O-])c1ccccc1O,train,5
O=[N+]([O-])c1ccccc1OC1OC(CO)C(O)C(O)C1O,val,7
O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(-c3ccc(OC(F)(F)F)cc3)nc1)C2,train,8
O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OC(F)(F)F)cc1)C2,train,6
O=[N+]([O-])c1cncn1CCN1CCOCC1,train,3
O=[N+]([O-])c1ncc[nH]1,train,2
O=[N+]([O-])c1nccn1CC(O)CN1CCCCC1,val,4
O=[PH](c1ccccc1)c1ccccc1,val,23
O=[PH]1Oc2ccccc2-c2ccccc21,val,5
O=c1[nH][nH]c2cc(F)ccc12,train,10
O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CSCC2,val,9
O=c1[nH]c(=Cc2ccccc2)c(=O)[nH]c1=Cc1ccccc1,train,3
O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1,train,63
O=c1[nH]c(=O)c2[nH]cnc2[nH]1,train,58
O=c1[nH]c(=O)c2c[nH]nc2[nH]1,val,58
O=c1[nH]c(=O)c2cccc(O)c2o1,test,1
O=c1[nH]c(=O)c2ccccc2[nH]1,train,13
O=c1[nH]c(=O)c2ccccc2o1,train,1
O=c1[nH]c(=O)c2nccnc2[nH]1,train,26
O=c1[nH]c(=O)c2ncn(C3OC(CO)C(O)C3O)c2[nH]1,train,87
O=c1[nH]c(=O)c2ncn(C3OC(COP(=O)(O)O)C(O)C3O)c2[nH]1,train,35
O=c1[nH]c(=O)c2sc3nc(Cc4ccccc4)cc(C(F)(F)F)c3c2[nH]1,train,6
O=c1[nH]c(=O)n(-c2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1cccs1)N2,train,6
O=c1[nH]c(=O)n(-c2nc(-c3ccccc3)oc2-c2ccccc2)cc1Cl,train,2
O=c1[nH]c(=O)n(C(c2ccccc2)c2ccccc2)cc1Br,val,4
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Br,train,9
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F,train,24
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C=CBr,test,8
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Cl,train,8
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F,train,17
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I,train,23
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1O,test,5
O=c1[nH]c(=O)n(C2CCC(CO)O2)cc1I,train,3
O=c1[nH]c(=O)n(C2CCCO2)cc1F,train,2
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1C=CBr,train,4
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1CO,test,2
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1F,val,9
O=c1[nH]c(=O)n(Cc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(c1ccccn1)N2,train,4
O=c1[nH]c(=S)[nH]c2nc(-c3ccccc3)c(-c3ccccc3)nc12,val,14
O=c1[nH]c(=S)[nH]c2scc(-c3ccc(Br)cc3)c12,train,3
O=c1[nH]c(=S)c2[nH]cnc2[nH]1,val,5
O=c1[nH]c(=S)ccn1C1OC(CO)C(O)C1O,train,3
O=c1[nH]c(=S)n(CC2CCCO2)c2[nH]cnc12,train,8
O=c1[nH]c(C2CCCN2)nc2c1oc1ccc(Cl)cc12,train,9
O=c1[nH]c(CO)nc2ccccc12,train,1
O=c1[nH]c(CS(=O)(=O)c2ccc(Cl)cc2)nc2sc3c(c12)CCN(Cc1ccccc1)C3,val,10
O=c1[nH]c(CSC2CCC(O)CC2)nc2cc(OCC3CC3)cc(F)c12,train,10
O=c1[nH]c(Cc2c[nH]c3ccccc23)c(O)nc1Cc1c[nH]cn1,train,4
O=c1[nH]c(Cc2ccc(O)cc2)cnc1Cc1ccccc1,train,1
O=c1[nH]c(Cc2ccccn2)nc2c1cnn2C1CCOCC1,train,5
O=c1[nH]c(Cc2csc3ccc(Cl)cc23)nc2ccccc12,train,9
O=c1[nH]c(Cl)c(Cl)cc1Cl,train,1
O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(F)cc(F)c23)nc2c1CCCC2,train,9
O=c1[nH]c(N2CCN(Cc3cocn3)CC2)nc(C2CC2)c1F,train,10
O=c1[nH]c(NC2CCCCC2)nc2scc(-c3ccccc3)c12,test,12
O=c1[nH]c(NCCCO)c(Br)c(=O)[nH]1,train,5
O=c1[nH]c(NCCO)c(I)c(=O)[nH]1,train,2
O=c1[nH]c(O)c(-c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)[nH]1,train,10
O=c1[nH]c(O)c(Cc2c[nH]c3ccccc23)n2c(=O)c3ccccc3nc12,train,1
O=c1[nH]c(O)c(N=Nc2cc([N+](=O)[O-])ccc2O)c(=O)[nH]1,train,4
O=c1[nH]c(O)c(N=Nc2cccc([N+](=O)[O-])c2)c(=O)[nH]1,train,4
O=c1[nH]c(O)c(N=Nc2ccccc2[N+](=O)[O-])c(=O)[nH]1,train,2
O=c1[nH]c(O)cn1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1,train,11
O=c1[nH]c(O)cn1N=Cc1ccc([N+](=O)[O-])o1,train,17
O=c1[nH]c(O)cn1N=Cc1ncc(-c2ccc(Br)cc2)o1,train,8
O=c1[nH]c(Oc2cnn(Cc3ccccc3)c2)nc2cnccc12,train,9
O=c1[nH]c(SCc2cccc3nsnc23)nc2ccccc12,val,9
O=c1[nH]c(Sc2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nc2c1CCC2,train,10
O=c1[nH]c2c(-c3cccc(C(F)(F)F)c3)nnn2c2ccccc12,train,8
O=c1[nH]c2c(-c3ccccc3)cccc2c(O)c1C(c1ccc(F)cc1)c1c(O)c2ccccc2n(-c2ccccc2)c1=O,train,5
O=c1[nH]c2c(-c3ccccc3)cccc2c(O)c1C(c1cccc(Br)c1)c1c(O)c2ccccc2n(-c2ccccc2)c1=O,train,5
O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2,train,21
O=c1[nH]c2c(c3ccccc13)Cc1cc(S(=O)(=O)NCCCN3CCOCC3)ccc1-2,train,11
O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O,train,17
O=c1[nH]c2cc(C(F)(F)F)ccc2n1-c1cc(C(F)(F)F)ccc1O,train,7
O=c1[nH]c2cc(Cl)c(Cl)cc2[nH]c1=O,train,2
O=c1[nH]c2cc(Cl)c(Cl)cc2n1C1CCN(Cc2ccc(Cl)cc2)CC1,train,4
O=c1[nH]c2cc(Cl)ccc2n1C1CCNCC1,train,1
O=c1[nH]c2cc(Cl)ccc2o1,train,7
O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O,train,5
O=c1[nH]c2ccc(Br)cc2cc1Cc1ccccc1,train,5
O=c1[nH]c2ccc(Br)cc2s1,train,21
O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1N1CCN(CCO)CC1,train,5
O=c1[nH]c2ccc(Cl)cc2c(-c2ccccc2)c1Sc1nc2ccccc2[nH]1,train,5
O=c1[nH]c2ccc(Cl)cc2c(NC2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1,test,5
O=c1[nH]c2ccc(Cl)cc2o1,train,5
O=c1[nH]c2ccc(OCc3ccccc3)cc2c(O)c1-c1ccccc1,train,5
O=c1[nH]c2ccc(S(=O)CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1,train,14
O=c1[nH]c2ccccc2[nH]1,val,4
O=c1[nH]c2ccccc2c(-c2cccc(O)c2)c1O,train,12
O=c1[nH]c2ccccc2c(-c2ccccc2)c1O,train,3
O=c1[nH]c2ccccc2c(=O)n1CCO,train,4
O=c1[nH]c2ccccc2c(=O)n1CCSC1=NCCS1,train,7
O=c1[nH]c2ccccc2c(=O)o1,train,4
O=c1[nH]c2ccccc2c(O)c1CCCOCc1ccccc1,train,10
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,train,12
O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(-c3[nH]c4cc5ncnc5cc4nc3-c3ccccc3)cc2)CC1,train,9
O=c1[nH]c2ccccc2n1C1CCNCC1,train,1
O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,val,21
O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,train,3
O=c1[nH]c2ccccc2n1CCCSc1cccc2cccnc12,train,7
O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1,test,7
O=c1[nH]c2ccccc2o1,test,4
O=c1[nH]c2ccccc2s1,train,43
O=c1[nH]cc(C(F)(F)F)cc1Cl,train,11
O=c1[nH]cc(C2CC(O)C(CO)O2)c(=O)[nH]1,train,5
O=c1[nH]cc(C2OC(CO)C(O)C2O)c(=O)[nH]1,train,27
O=c1[nH]cc(CO)c(=O)[nH]1,val,18
O=c1[nH]cc(F)c(=O)[nH]1,val,21
O=c1[nH]cc(I)c(=O)[nH]1,train,3
O=c1[nH]cc(O)n1C1CN(c2ncc(Br)cn2)C1,train,5
O=c1[nH]ccc2c(O)cccc12,test,9
O=c1[nH]ccc2c(S(=O)(=O)N3CCCNCC3)cccc12,val,10
O=c1[nH]ccc2cc(F)c(NS(=O)(=O)c3ccc(N4CCC(O)C4)s3)cc12,train,3
O=c1[nH]ccc2cc(OC3CCNCC3)ccc12,train,5
O=c1[nH]ccc2ccccc12,train,1
O=c1[nH]ccc2nc(-c3ccc(CN4CCC(c5n[nH]c(-c6ccccn6)n5)CC4)cc3)c(-c3ccccc3)cc12,val,5
O=c1[nH]cccc1O,train,3
O=c1[nH]cnc2[nH]cnc12,train,77
O=c1[nH]cnc2[nH]ncc12,train,41
O=c1[nH]cnc2[nH]nnc12,train,4
O=c1[nH]cnc2c(-c3nc4ccccc4[nH]3)c(Nc3ccccc3)sc12,train,10
O=c1[nH]cnc2c1cnn2C1OC(CO)C(O)C1O,train,26
O=c1[nH]cnc2c1ncn2C1CC(O)C(CO)O1,train,30
O=c1[nH]cnc2c1ncn2C1CC(O)C(COP(=O)(O)O)O1,val,3
O=c1[nH]cnc2c1ncn2C1CCC(CO)O1,train,16
O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O,train,117
O=c1[nH]cnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,test,74
O=c1[nH]cnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)O)C(O)C1O,test,10
O=c1[nH]cnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O,train,13
O=c1[nH]cnc2c[nH]nc12,train,5
O=c1[nH]cnc2ccccc12,train,5
O=c1[nH]n(CC2COC3(CCCCC3)O2)c(=O)c2ccccc12,test,9
O=c1[nH]n2c(=O)c3c([nH]c2c1Cc1cccc(Br)c1)CCCC3,train,10
O=c1[nH]nc(-c2ccc([N+](=O)[O-])o2)o1,train,3
O=c1[nH]nc(C(F)(F)F)s1,train,3
O=c1[nH]nc(CC2CCNCC2)n1-c1cccs1,train,4
O=c1[nH]nc(SCc2cc(Cl)ccc2Cl)c(=O)[nH]1,train,5
O=c1[nH]nc(SCc2cccc(F)c2)n2nc(-c3ccc(F)cc3)cc12,val,7
O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc2c(c1)OCCO2,train,4
O=c1[nH]ncc(NN=Cc2c(OCc3ccccc3)ccc3ccccc23)c1Br,train,8
O=c1[nH]oc2c1CCNC2,train,3
O=c1[nH]sc2ccccc12,train,30
O=c1c(-c2c(O)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,val,90
O=c1c(-c2cc(O)c(O)c(O)c2)coc2cc(O)c(O)c(O)c12,train,5
O=c1c(-c2ccc(Cl)cc2)coc2c(CN3CCCCCC3)c(O)ccc12,train,15
O=c1c(-c2ccc(O)c(O)c2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12,train,59
O=c1c(-c2ccc(O)c(O)c2)coc2cc(O)ccc12,train,13
O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,val,12
O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,train,15
O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12,train,195
O=c1c(-c2ccc(O)cc2)coc2c(C3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)c(O)cc(O)c12,train,14
O=c1c(-c2ccc(O)cc2)coc2c(C3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)c(O)ccc12,train,79
O=c1c(-c2ccc(O)cc2)coc2c(C3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)c(O)ccc12,train,91
O=c1c(-c2ccc(O)cc2)coc2c(O)c(O)ccc12,val,69
O=c1c(-c2ccc(O)cc2)coc2cc(O)c(O)cc12,train,73
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,train,365
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,val,148
O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)c(OC3OC(CO)C(O)C(O)C3O)c(O)c12,val,49
O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12,val,177
O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12,train,205
O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)cc(O)c12,val,1
O=c1c(-c2ccc(O)cc2)coc2cc(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)cc(O)c12,train,23
O=c1c(-c2ccc(O)cc2O)coc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,test,2
O=c1c(-c2ccc(O)cc2O)coc2cc(O)cc(O)c12,train,1
O=c1c(-c2ccc(O)cc2O)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12,train,1
O=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)coc2c(CN3CCOCC3)c(O)c(CN3CCOCC3)c(O)c12,test,42
O=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)coc2cc(O)cc(O)c12,train,95
O=c1c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2O)coc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12,train,1
O=c1c(-c2ccc3c(c2)OCO3)coc2cc(O)ccc12,train,4
O=c1c(-c2ccccc2)c(O)c2ccccc2n1-c1ccccc1,test,5
O=c1c(-c2ccccc2)c1-c1ccccc1,train,3
O=c1c(-c2ccccc2)coc2c(CN3CCCCC3)c(O)ccc12,test,9
O=c1c(-c2ccccc2)coc2c(CN3CCOCC3)c(O)ccc12,train,6
O=c1c(-c2ccccc2)coc2cc(O)cc(O)c12,train,6
O=c1c(-c2ccccc2)coc2cc(O)ccc12,train,50
O=c1c(-n2ccnn2)c[nH]n1-c1cc(N2CCOCC2)ncn1,train,8
O=c1c(Br)ccc2c(Br)c(O)c(O)c(O)c2c1O,val,42
O=c1c(Br)coc2ccc(F)cc12,train,1
O=c1c(C(CC(O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)c(O)oc2ccccc12,train,4
O=c1c(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)c(O)oc2ccccc12,test,13
O=c1c(C2CC(c3ccc(-c4ccc(Br)cc4)cc3)Cc3ccccc32)c(O)sc2ccccc12,train,12
O=c1c(C2CC(c3ccc(-c4ccccc4)cc3)Cc3ccccc32)c(O)oc2ccccc12,train,16
O=c1c(C2CC(c3ccc(OCc4ccc(C(F)(F)F)cc4)cc3)Cc3ccccc32)c(O)oc2ccccc12,train,15
O=c1c(C2CCCc3ccccc32)c(O)oc2ccccc12,train,26
O=c1c(C2OCC3(CO2)CC2C=CC3C2)coc2ccccc12,train,5
O=c1c(CCN2CCC(c3noc4cc(F)ccc34)CC2)cnc2n1CCCC2O,train,2
O=c1c(CCS(=O)c2ccccc2)c(O)n(-c2ccccc2)n1-c1ccccc1,train,16
O=c1c(CN2CCOCC2)coc(O)c1CN1CCN(C2CCOCC2)CC1,train,4
O=c1c(Cc2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12,train,10
O=c1c(Cc2ccccc2)c(O)c2ccccc2n1-c1ccccc1,train,5
O=c1c(Cc2ccccc2)c(O)c2ccccc2n1Cc1ccccc1,train,4
O=c1c(Cc2ccccc2)c(O)oc2ccccc12,train,5
O=c1c(Cl)c(Cl)cnn1-c1cc(Nc2c(F)cccc2F)ncn1,train,11
O=c1c(Cl)c(N2CCCCC2)cnn1-c1cccc(Cl)n1,train,3
O=c1c(N=Nc2ccc(Cl)c([N+](=O)[O-])c2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,train,5
O=c1c(N=Nc2ccc(S(=O)(=O)O)cc2)c(-c2ccc([N+](=O)[O-])cc2)[nH]n1-c1ccccc1,train,5
O=c1c(N=Nc2nccs2)c(-c2ccccc2)[nH]n1-c1nc(-c2ccccc2)cs1,train,9
O=c1c(O)c(-c2c(O)cccc2O)oc2cc(O)cc(O)c12,train,15
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,val,177
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,train,26
O=c1c(O)c(-c2ccc(F)c(Oc3ccccc3)c2)oc2ccccc12,train,4
O=c1c(O)c(-c2ccc(F)cc2)oc2cc(Cl)ccc12,train,3
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12,val,16
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,train,35
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,416
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,test,113
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)c(O)c12,test,16
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12,train,129
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)cc(O)c12,train,50
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccc(O)cc12,train,10
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2ccccc12,train,4
O=c1c(O)c(-c2ccc(O)c(OC3OC(CO)C(O)C(O)C3O)c2)oc2cc(O)cc(O)c12,train,15
O=c1c(O)c(-c2ccc(O)cc2)oc2c(O)c(O)cc(O)c12,train,60
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,test,109
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12,train,22
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12,train,71
O=c1c(O)c(-c2ccc(O)cc2)oc2ccc(O)cc12,train,4
O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12,train,13
O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,val,112
O=c1c(O)c(-c2ccc(O)cc2O)oc2ccc(O)cc12,train,8
O=c1c(O)c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2)oc2cc(O)cc(O)c12,train,68
O=c1c(O)c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)oc2cc(O)cc(O)c12,train,41
O=c1c(O)c(-c2cccc(O)c2)oc2cc(O)ccc12,train,2
O=c1c(O)c(-c2cccc(O)c2)oc2ccc(O)cc12,train,4
O=c1c(O)c(-c2cccc(O)c2)oc2ccccc12,train,9
O=c1c(O)c(-c2cccc(O)c2O)oc2ccc(O)cc12,train,9
O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12,val,150
O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12,train,13
O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12,train,4
O=c1c(O)c(-c2ccccc2)oc2ccccc12,train,31
O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12,train,5
O=c1c(O)c(-c2cccnc2)oc2ccc(Cl)cc12,train,3
O=c1c(O)cc(C2Oc3cc(O)cc(O)c3CC2O)cc2c(C3Oc4cc(O)cc(O)c4CC3O)cc(O)c(O)c12,train,68
O=c1c(O)cc2c(O)oc3c(=O)c(O)cc4c(O)oc1c2c43,val,23
O=c1c(O)cc2c(O)oc3c(O)cc(=C(O)O)c3c2c1O,train,4
O=c1c(O)cccc2cc(O)c(O)c(O)c12,val,6
O=c1c(O)cccc2ccc(O)c(O)c12,train,7
O=c1c(OC2CC(O)C(O)C(O)O2)c(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12,val,1
O=c1c(OC2OC(C(O)CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,val,18
O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,train,114
O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(O)c(OC3OC(CO)C(O)C(O)C3O)c2)oc2cc(O)cc(O)c12,val,3
O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2cc(O)c(OC3OC(CO)C(O)C(O)C3O)c(O)c2)oc2cc(O)cc(O)c12,train,87
O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,165
O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)cc(O)c12,train,26
O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2c(OC3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,train,2
O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,144
O=c1c(OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2)oc2cc(O)cc(O)c12,train,38
O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,test,72
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,198
O=c1c(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc3c(c(O)c12)OCO3,train,11
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,10
O=c1c(OC2OC(CO)C(O)C(O)C2OC2OCC(O)(CO)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,10
O=c1c(OC2OC(CO)C(O)C(O)C2OC2OCC(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,130
O=c1c(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,val,34
O=c1c(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,9
O=c1c(OC2OC(CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,74
O=c1c(OC2OC(CO)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,10
O=c1c(OC2OC(CO)C(O)C2OC2OCC(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,test,15
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,21
O=c1c(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,test,38
O=c1c(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,95
O=c1c(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,val,47
O=c1c(OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,24
O=c1c(OC2OCC(O)C(O)C2O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,test,26
O=c1c(OC2OCC(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,193
O=c1c(OC2OCC(O)C(O)C2O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,48
O=c1c(OC2OCC(O)C(O)C2OC2OCC(O)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,train,1
O=c1c(OS(=O)(=O)O)c(-c2ccccc2)oc2ccccc12,train,2
O=c1c2[nH]c3ccc(F)cc3c2ncn1N=Cc1ccc(Br)cc1,train,8
O=c1c2[nH]c3ccccc3c2nc(SCc2ccccn2)n1-c1ccccc1F,train,10
O=c1c2[nH]cnc2nc2ncccn12,train,3
O=c1c2c(-c3ccc(Cl)cc3)csc2ncn1N=Cc1c(F)cccc1F,train,5
O=c1c2c(O)c(-c3cc(O)c4oc5cc(O)cc(O)c5c(=O)c4c3O)c(O)cc2oc2c(O)ccc(O)c12,train,1
O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12,test,8
O=c1c2c(O)cc(OC3OC(CO)C(O)C(O)C3O)cc2oc2c(O)ccc(O)c12,train,10
O=c1c2c(O)cccc2oc2c(O)ccc(O)c12,val,1
O=c1c2c(O)cccc2oc2c3c(cc(O)c12)OC1OC=CC31,train,1
O=c1c2c(O)cccc2oc2cc(NS(=O)(=O)c3cccc(Cl)c3F)cc(O)c12,train,5
O=c1c2c(O)cccc2oc2cc(O)cc(O)c12,train,1
O=c1c2c(OC3OC(CO)C(O)C(O)C3O)cc(O)cc2oc2ccc(O)c(O)c12,train,1
O=c1c2c(OC3OC(CO)C(O)C(O)C3O)cc(OC3OC(CO)C(O)C(O)C3O)cc2oc2ccc(O)c(O)c12,train,1
O=c1c2c([nH]n1-c1ccccn1)CCc1ccccc1-2,train,5
O=c1c2c([nH]n1-c1nc3ccccc3s1)CCCC2,train,5
O=c1c2c(c1=O)N(CCP(=O)(O)O)CCCN2,train,10
O=c1c2cc(F)c(F)cc2nc(SCc2nc(Cc3cccc(F)c3)no2)n1C1CC1,train,5
O=c1c2cc(F)ccc2nc(-n2cncn2)n1-c1ccc(Cl)cc1Cl,train,18
O=c1c2cc(O)c(O)cc2oc2c(-c3cc(O)c4oc5cc(O)cc(O)c5c(=O)c4c3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,1
O=c1c2cc(O)c(O)cc2oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,train,65
O=c1c2cc(O)c(O)cc2oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,214
O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12,train,1
O=c1c2cc(O)c(O)cc2oc2cccc(O)c12,train,1
O=c1c2cc(O)ccc2oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,train,19
O=c1c2cc(O)ccc2oc2c(O)ccc(O)c12,train,1
O=c1c2cc(O)ccc2oc2cc(CO)cc(O)c12,train,1
O=c1c2cc(O)ccc2oc2cc(O)c(C3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)c(O)c12,test,33
O=c1c2cc(O)ccc2oc2cc(O)cc(O)c12,train,1
O=c1c2cc(O)ccc2oc2ccc(O)cc12,train,1
O=c1c2cc(O)ccc2oc2cccc(O)c12,val,3
O=c1c2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,12
O=c1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2nc2n1CCC2,test,24
O=c1c2cc([N+](=O)[O-])ccc2oc2cc(NS(=O)(=O)c3ccc(-c4ccccc4)cc3)cc(O)c12,train,5
O=c1c2cc3c(cc2c2cccc4ccn1c42)OCO3,train,1
O=c1c2ccc(Cl)cc2nc2sc(Nc3cc(F)ccc3F)nn12,train,5
O=c1c2ccc(O)cc2oc2cc(O)cc(O)c12,train,1
O=c1c2ccc(O)cc2oc2cc(O)ccc12,train,1
O=c1c2ccc(O)cc2oc2ccc(O)cc12,train,1
O=c1c2cccc3ccc4cccc1c4c32,train,2
O=c1c2ccccc2[nH]c(=S)n1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,test,4
O=c1c2ccccc2[nH]c2ccccc12,test,39
O=c1c2ccccc2[nH]c2ncccc12,train,16
O=c1c2ccccc2[nH]c2occc12,test,1
O=c1c2ccccc2[se]n1-c1ccccc1,train,7
O=c1c2ccccc2n(Cc2ccc(C(O)=NO)cc2)c(=O)n1CCc1ccccc1,train,10
O=c1c2ccccc2nc(-c2ccco2)n1N=Cc1ccco1,train,5
O=c1c2ccccc2nc(C=Cc2cccnc2)n1Cc1ccccc1,train,3
O=c1c2ccccc2nc(CSc2ncnc3[nH]cnc23)n1-c1ccc(Cl)c(Cl)c1,train,4
O=c1c2ccccc2nc2n1CCC2,train,8
O=c1c2ccccc2nc2n1CCC2O,test,54
O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12,train,8
O=c1c2ccccc2ncn1CC1(O)CC2NCCCC2O1,train,26
O=c1c2ccccc2ncn1CCO,train,25
O=c1c2ccccc2oc2c(O)ccc(O)c12,train,1
O=c1c2ccccc2oc2cc(O)c(O)cc12,train,1
O=c1c2ccccc2oc2cc(O)cc(O)c12,train,1
O=c1c2ccccc2oc2cc(O)ccc12,train,1
O=c1c2ccccc2oc2ccc(O)cc12,train,2
O=c1c2ccccc2oc2cccc(O)c12,train,1
O=c1c2ccccc2oc2ccccc12,train,62
O=c1c2ccccc2sc2ccccc12,train,15
O=c1c2cccn2c2ccccc2n1CCCN1CCC(c2ccc(Cl)cc2)CC1,train,5
O=c1c2cnc3nc(-c4ccc(Cl)cc4)nn3c2ccn1CCCO,train,19
O=c1c2cncc3c2c(c2n1CCc1c-2[nH]c2ccccc12)C=C3,val,3
O=c1c2cnn(-c3ccc(Cl)cc3)c2nc(-c2ccco2)n1-c1ccc2c(c1)OCCO2,train,5
O=c1c2nc(N3CCCC3)sc2c(-c2ccco2)nn1Cc1ccc(C(F)(F)F)cc1,train,4
O=c1c2nnc(SCC3CCCOC3)n2ccn1-c1ccc(F)cc1,train,5
O=c1c2nnn(-c3cccc(F)c3)c2ncn1Cc1cccnc1,train,6
O=c1c2sc(Nc3ccccc3)nc2nc2n1CCCS2,train,10
O=c1c2sccc2n(CC2COc3ccccc3O2)c(=O)n1O,val,5
O=c1cc(-c2cc(Cl)cc3c2OCOC3)oc2ccc(Cl)cc12,test,2
O=c1cc(-c2cc(O)c(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12,train,1
O=c1cc(-c2cc(O)c(O)c(C3OC(CO)C(O)C(O)C3O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12,train,8
O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12,val,155
O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12,train,6
O=c1cc(-c2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2O)oc2cc(O)cc(O)c12,train,2
O=c1cc(-c2ccc(-c3ccccc3)cc2)[nH]c(SCCCCC(O)=NO)n1,train,1
O=c1cc(-c2ccc(Br)cc2)oc2ccc(Br)cc12,test,2
O=c1cc(-c2ccc(Br)cc2)oc2ccc(Cl)cc12,train,1
O=c1cc(-c2ccc(Cl)cc2)oc2c(Br)cc(Br)cc12,train,2
O=c1cc(-c2ccc(Cl)cc2)oc2c(Cl)cc(Cl)cc12,val,2
O=c1cc(-c2ccc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c2)oc2cc(O)cc(O)c12,val,72
O=c1cc(-c2ccc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c2)oc2cc(O)cc(O)c12,train,2
O=c1cc(-c2ccc(O)c(O)c2)c2c(OC3OC(CO)C(O)C(O)C3O)cc(O)cc2o1,train,23
O=c1cc(-c2ccc(O)c(O)c2)c2c(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)cc(O)cc2o1,train,11
O=c1cc(-c2ccc(O)c(O)c2)c2c(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)cc(O)cc2o1,train,26
O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,13
O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,train,3
O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,train,127
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,128
O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)c(O)cc(O)c12,test,6
O=c1cc(-c2ccc(O)c(O)c2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,4
O=c1cc(-c2ccc(O)c(O)c2)oc2c(O)c(O)ccc12,train,3
O=c1cc(-c2ccc(O)c(O)c2)oc2c1ccc1ccccc12,val,6
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,191
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(O)c12,test,2
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,val,156
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12,train,33
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3(O)OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)cc(O)c12,train,29
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12,train,134
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,train,128
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)cc(O)c12,train,9
O=c1cc(-c2ccc(O)c(O)c2)oc2ccc(O)cc12,train,5
O=c1cc(-c2ccc(O)c(O)c2)oc2ccc3ccccc3c12,train,4
O=c1cc(-c2ccc(O)c(O)c2)oc2cccc(O)c12,train,7
O=c1cc(-c2ccc(O)c(O)c2)oc2ccccc12,test,4
O=c1cc(-c2ccc(O)c(O)c2O)oc2cc(O)cc(O)c12,train,14
O=c1cc(-c2ccc(O)c(O)c2O)oc2ccccc12,train,9
O=c1cc(-c2ccc(O)c(OC3OC(CO)C(O)C(O)C3O)c2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12,train,9
O=c1cc(-c2ccc(O)cc2)oc2c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(O)cc(O)c12,train,10
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,val,137
O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C3O)c(O)c12,train,14
O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,train,122
O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,val,108
O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)ccc12,train,12
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,55
O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,val,28
O=c1cc(-c2ccc(O)cc2)oc2c(C3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)c(O)cc(O)c12,val,44
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,125
O=c1cc(-c2ccc(O)cc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OCC(O)C(O)C3O)c(O)c12,train,22
O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)c(O)c(O)c12,val,1
O=c1cc(-c2ccc(O)cc2)oc2c(O)c(O)ccc12,train,6
O=c1cc(-c2ccc(O)cc2)oc2c1ccc1ccccc12,train,5
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(-c3c(O)cc(O)c4c(=O)cc(-c5ccc(O)cc5)oc34)c(O)c12,train,1
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(-c3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)c(O)c12,train,20
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,test,167
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)c(O)c12,train,30
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(C3OCC(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)c(O)c12,train,2
O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12,test,42
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,train,163
O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12,train,27
O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,43
O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)c(O)c12,train,18
O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12,test,92
O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(O)C(O)C3OC3OCC(O)(CO)C3O)cc(O)c12,test,71
O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)cc(O)c12,val,2
O=c1cc(-c2ccc(O)cc2)oc2cc(OC3OC(CO)C(OC4OCC(O)(CO)C4O)C(O)C3O)cc(O)c12,test,5
O=c1cc(-c2ccc(O)cc2)oc2cc(OS(=O)(=O)O)cc(O)c12,train,1
O=c1cc(-c2ccc(O)cc2)oc2cc(Oc3cc(O)c4c(c3O)OC(c3ccc(O)cc3)C(O)C4)cc(O)c12,train,18
O=c1cc(-c2ccc(O)cc2)oc2cc3c(c(O)c12)C1OC(CO)C(O)C(O)C1O3,train,1
O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12,train,11
O=c1cc(-c2ccc(O)cc2)oc2ccc3ccccc3c12,test,5
O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12,train,13
O=c1cc(-c2ccc(O)cc2)oc2ccccc12,train,44
O=c1cc(-c2ccc(O)cc2O)oc2ccccc12,train,6
O=c1cc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2)oc2cc(O)cc(O)c12,train,51
O=c1cc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(OC3OC(CO)C(O)C(O)C3O)c2)oc2cc(O)cc(O)c12,train,11
O=c1cc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)cc(O)c12,train,52
O=c1cc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)oc2cc(O)c(C3OC(CO)C(O)C(O)C3OC3OCC(O)C(O)C3O)c(O)c12,train,73
O=c1cc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)oc2cc(O)cc(O)c12,train,9
O=c1cc(-c2ccc(Oc3c(O)cc4oc(-c5ccc(O)cc5)cc(=O)c4c3O)cc2)oc2cc(O)cc(O)c12,train,38
O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12,train,9
O=c1cc(-c2ccc3c(c2)OCCO3)oc2ccc([N+](=O)[O-])cc12,train,2
O=c1cc(-c2cccc(O)c2)oc2c(O)c(O)ccc12,train,6
O=c1cc(-c2cccc(O)c2)oc2cc(O)c(O)cc12,train,6
O=c1cc(-c2cccc(O)c2)oc2cc(O)ccc12,train,8
O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12,train,3
O=c1cc(-c2cccc(O)c2)oc2cccc(O)c12,train,9
O=c1cc(-c2cccc(O)c2)oc2ccccc12,train,7
O=c1cc(-c2cccc(O)c2O)oc2ccc(O)cc12,train,6
O=c1cc(-c2cccc(O)c2O)oc2ccccc12,train,6
O=c1cc(-c2cccc3c2Sc2ccccc2S3)oc(N2CCOCC2)c1,val,4
O=c1cc(-c2ccccc2)c2c(O)cc(O)cc2o1,train,20
O=c1cc(-c2ccccc2)c2ccc(O)c(CN3CCOCC3)c2o1,train,4
O=c1cc(-c2ccccc2)oc2c(Br)cc(Br)cc12,train,2
O=c1cc(-c2ccccc2)oc2c(C3OC(CO)C(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,val,10
O=c1cc(-c2ccccc2)oc2c(C3OCC(O)C(O)C3O)c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c12,train,29
O=c1cc(-c2ccccc2)oc2c(Cl)cc(Cl)cc12,test,1
O=c1cc(-c2ccccc2)oc2c(O)c(O)cc(O)c12,train,10
O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12,train,23
O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,test,75
O=c1cc(-c2ccccc2)oc2c1ccc1occc12,test,3
O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12,val,106
O=c1cc(-c2ccccc2)oc2cc(O)c(O)cc12,val,10
O=c1cc(-c2ccccc2)oc2cc(O)c(OC3OC(CO)C(O)C(O)C3O)c(O)c12,train,1
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,train,77
O=c1cc(-c2ccccc2)oc2cc(O)ccc12,train,30
O=c1cc(-c2ccccc2)oc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)c(O)c12,train,77
O=c1cc(-c2ccccc2)oc2cc(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)c(O)c(O)c12,train,112
O=c1cc(-c2ccccc2)oc2cc(OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)cc(O)c12,train,120
O=c1cc(-c2ccccc2)oc2cc(OC3OCC(O)C(O)C3O)c(O)c(O)c12,train,1
O=c1cc(-c2ccccc2)oc2cc(OC3OCC(O)C(O)C3O)c(OC3OCC(O)C(O)C3O)c(O)c12,train,1
O=c1cc(-c2ccccc2)oc2cc(OC3OCC(O)C(O)C3O)cc(O)c12,train,1
O=c1cc(-c2ccccc2)oc2ccc(Br)cc12,test,3
O=c1cc(-c2ccccc2)oc2ccc(O)cc12,test,26
O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,train,6
O=c1cc(-c2ccccc2)oc2cccc(O)c12,train,26
O=c1cc(-c2ccccc2)oc2ccccc12,train,36
O=c1cc(-c2ccccc2Br)oc2ccc(Cl)cc12,train,2
O=c1cc(-c2ccccc2Cl)oc2c(Br)cc(Cl)cc12,train,2
O=c1cc(-c2ccccc2O)oc2c(O)c(O)ccc12,train,9
O=c1cc(-c2ccccc2O)oc2c1ccc1ccccc12,train,12
O=c1cc(-c2ccccc2O)oc2cc(O)cc(O)c12,train,8
O=c1cc(-c2ccccc2O)oc2cc(O)ccc12,train,16
O=c1cc(-c2ccccc2O)oc2ccc(O)cc12,train,20
O=c1cc(-c2ccccc2O)oc2ccc3ccccc3c12,train,6
O=c1cc(-c2ccccc2O)oc2ccccc12,train,13
O=c1cc(-c2cccs2)[nH]c(C2CCCN(Cc3cn(-c4ncccn4)cn3)C2)n1,train,4
O=c1cc(-c2cccs2)oc2ccc(Br)cc12,test,4
O=c1cc(C(Cl)(Cl)Cl)oc2ccc(Cl)cc12,train,2
O=c1cc(C(Cl)(Cl)Cl)oc2ccccc12,train,2
O=c1cc(C(F)F)[nH]c(N2CCNCC2)n1,train,9
O=c1cc(C2CC2)ncn1CC1CCN(CC2CCOCC2)CC1,train,5
O=c1cc(CCc2ccccc2)oc2c1C(O)C(O)C(O)C2O,train,28
O=c1cc(CN2CCCCCC2)oc(CN2CCN(CC(F)(F)F)CC2)c1O,train,6
O=c1cc(CN2CCN(c3ccc(Cl)cc3)CC2)[nH]c(=O)[nH]1,train,9
O=c1cc(CN2CCN(c3ccccc3F)CC2)occ1OCc1cccc2ccccc12,train,4
O=c1cc(CN2CCOCC2)occ1OCCCCCSc1ccnc2cc(C(F)(F)F)ccc12,train,5
O=c1cc(CO)oc(CN2CCC(c3noc4cc(F)ccc34)CC2)c1O,train,15
O=c1cc(CO)occ1O,val,23
O=c1cc(CSc2nc3ccccc3o2)[nH]c(=S)[nH]1,train,2
O=c1cc(Cn2c(O)c3c(c2O)CC=CC3)c2ccccc2[nH]1,train,3
O=c1cc(Cn2nc3c(-c4nc(-c5ccccc5)no4)cccn3c2=O)nc2ccccn12,train,4
O=c1cc(N2CCN(c3cccc(Cl)c3)CC2)[nH]c(=O)n1C1CCCCC1,train,10
O=c1cc(N2CCNCC2)oc2c(-c3ccccc3)cccc12,train,4
O=c1cc(N2CCOCC2)nc2c3ccccc3ccn12,train,4
O=c1cc(N2CCOCC2)oc2c(-c3ccc4c(c3)OCCO4)csc12,train,4
O=c1cc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12,train,4
O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12,train,4
O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12,train,6
O=c1cc(Nc2cc(Cl)cc(Cl)c2)c2ccccc2o1,train,9
O=c1cc(O)[nH]c2ccccc12,train,4
O=c1cc(O)[nH]cc1Cl,train,3
O=c1cc(O)c1=O,train,2
O=c1cc(O)c2cc(Cl)cc(Cl)c2o1,train,4
O=c1cc(O)c2cc(Cl)ccc2o1,train,4
O=c1cc(O)c2ccc(O)cc2o1,train,1
O=c1cc(O)c2ccccc2o1,test,181
O=c1cc(O)cc(C=Cc2ccc(O)c(O)c2)o1,train,10
O=c1cc(O)cc[nH]1,train,6
O=c1cc(O)ccn1C1OC(CO)C(O)C1O,train,4
O=c1cc(OS(=O)(=O)O)c2ccccc2o1,train,2
O=c1cc[nH]c(=O)[nH]1,train,31
O=c1cc[nH]c(=S)[nH]1,train,7
O=c1cc[nH]c2ccccc12,train,21
O=c1cc[nH]c2ccsc12,val,28
O=c1cc[nH]cc1,train,5
O=c1ccc(-c2cccnc2)nn1CC1CN(C2CCCCC2O)C1,train,5
O=c1ccc(-n2cccn2)nn1CC1CCN(c2nccc(C(F)(F)F)n2)CC1,train,5
O=c1ccc(=Nc2ccc(CCO)cc2)c2c(O)c3c(=[N+]([O-])O)ccc(=O)c3c(O)c12,train,5
O=c1ccc(=[N+]([O-])O)c2c(=O)c3c(=[N+]([O-])O)ccc(=O)c3c(=O)c12,val,5
O=c1ccc(C2CC2)nn1C1CCC(Nc2ncc(Br)cn2)CC1,train,4
O=c1ccc2c(O)c(C3OC(CO)C(O)C(O)C3O)c(O)c(OC3OC(CO)C(O)C(O)C3O)c2o1,train,16
O=c1ccc2c(O)c3ccoc3cc2o1,train,10
O=c1ccc2c(O)cc(O)cc2o1,train,1
O=c1ccc2c(OCCCCOc3ccccc3)c3ccoc3cc2o1,train,5
O=c1ccc2cc(Br)ccc2[nH]1,train,1
O=c1ccc2cc(Cl)c(O)cc2o1,train,3
O=c1ccc2cc(O)c(O)cc2o1,train,102
O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1,train,79
O=c1ccc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2[nH]1,train,15
O=c1ccc2cc(S(=O)(=O)N3CCCCC3)ccc2o1,train,2
O=c1ccc2cc3ccoc3c(O)c2o1,test,32
O=c1ccc2cc3ccoc3cc2o1,train,97
O=c1ccc2ccc(O)c(-c3c(OC4OC(CO)C(O)C(O)C4O)c(O)cc4ccc(=O)oc34)c2o1,train,3
O=c1ccc2ccc(O)c(O)c2o1,test,47
O=c1ccc2ccc(O)c(OC3OC(CO)C(O)C(O)C3O)c2o1,train,10
O=c1ccc2ccc(O)cc2o1,train,174
O=c1ccc2ccc(OC3OC(CO)C(O)C(O)C3O)c(O)c2o1,train,6
O=c1ccc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2o1,train,52
O=c1ccc2ccc(OC3OC(COC4OCC(O)(CO)C4O)C(O)C(O)C3O)cc2o1,train,23
O=c1ccc2ccc(OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)cc2o1,train,11
O=c1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2[nH]1,train,15
O=c1ccc2ccc(OS(=O)(=O)O)cc2o1,train,2
O=c1ccc2ccc3occc3c2o1,val,34
O=c1ccc2cccc(O)c2[nH]1,train,10
O=c1ccc2ccccc2[nH]1,train,16
O=c1ccc2ccccc2o1,train,32
O=c1ccc2ncc(=O)n3c2n1CC3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1,train,5
O=c1ccc2nccc3c4ccccc4n1c23,train,30
O=c1cccc(O)[nH]1,train,5
O=c1cccc2n1CC1CC2CN(C(=S)Nc2cccnc2)C1,train,35
O=c1cccc2n1CC1CC2CN(CCCN=C=S)C1,train,7
O=c1cccc2n1CC1CC2CN(S(=O)(=O)c2ccc3c(c2)OCCOCCOc2cc(S(=O)(=O)N4CC5CC(C4)c4cccc(=O)n4C5)ccc2OCCOCCO3)C1,train,38
O=c1cccc2n1CC1CC2CN(c2nc(-c3ccccc3)cs2)C1,train,3
O=c1cccc2n1CC1CC2CN(c2nc(N3CCCC3)nc(N3CCCC3)n2)C1,test,5
O=c1cccc2n1CC1CC2CN2CCC(O)CC12,train,2
O=c1cccc2n1CC1CC2CN2CCCCC12,val,5
O=c1cccc2n1CC1CNCC2C1,train,46
O=c1cccc[nH]1,train,13
O=c1ccccn1CC1(O)CCN(Cc2ccccc2)CC1,train,5
O=c1ccn(-c2cccc(F)c2)nc1-c1nc(-c2ccc(OC(F)(F)F)cc2)no1,train,1
O=c1ccn(C2CC(O)C(CO)O2)c(=O)[nH]1,train,69
O=c1ccn(C2CC(O)C(COP(=O)(O)O)O2)c(=O)[nH]1,train,37
O=c1ccn(C2CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]1,train,13
O=c1ccn(C2CCC(CO)O2)c(=O)[nH]1,train,7
O=c1ccn(C2OC(CO)C(O)C2(F)F)c(=O)[nH]1,test,9
O=c1ccn(C2OC(CO)C(O)C2O)c(=O)[nH]1,train,188
O=c1ccn(C2OC(CO)C(O)C2O)c(=S)[nH]1,test,2
O=c1ccn(C2OC(CO)CC2O)c(=O)[nH]1,train,3
O=c1ccn(C2OC(COP(=O)(O)O)C(O)C2O)c(=O)[nH]1,test,49
O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1,val,31
O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)OC3OC(CO)C(O)C(O)C3O)C(O)C2O)c(=O)[nH]1,test,63
O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)OC3OCC(O)C(O)C3O)C(O)C2O)c(=O)[nH]1,train,1
O=c1ccn(C2OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C2O)c(=O)[nH]1,test,9
O=c1ccn2c(n1)OC1C(O)C(CO)OC12,train,14
O=c1ccoc2cc(O)ccc12,train,8
O=c1ccoc2ccc(F)cc12,train,1
O=c1ccoc2ccccc12,train,12
O=c1cn[nH][nH]1,train,4
O=c1cnn(C2OC(CO)C(O)C2O)c(=O)[nH]1,test,2
O=c1n(C2CCN(c3cc(C4CCC4)ncn3)CC2)cc(O)n1-c1ccccc1,train,5
O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1,train,16
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12,train,39
O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO,train,8
O=c1n(CN2CCN(c3ncccn3)CC2)c(O)c2n1CCC2,train,5
O=c1n(Cc2ccc(F)c(F)c2)nc2c(-n3ccnc3)nccn12,train,5
O=c1nc(-c2ccccn2)sc2ccccc12,train,5
O=c1nc(N2CCC(CN3CCC(C(F)(F)F)CC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12,train,5
O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12,test,5
O=c1nc(N2CCOCC2)oc2c(-c3cccc4c3sc3ccccc34)cccc12,train,5
O=c1nc(OCC2COCCO2)cc2n1CCc1cc(C#CC3CC3)ccc1-2,test,5
O=c1nc(OCC2COCCO2)cc2n1CCc1cc(OCc3ccccn3)ccc1-2,train,5
O=c1ncc(F)c[nH]1,train,2
O=c1ncccn1C1OC(CO)C(O)C1O,train,5
O=c1ncn(CC2(c3ccc(F)cc3)OC2c2ccccc2Cl)[nH]1,train,3
O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl,test,8
O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1O,train,5
O=c1oc(-c2ccc(O)c(O)c2)cc2cccc(O)c12,val,1
O=c1oc2c(Br)cc(Cl)cc2c(-c2ccccc2)c1-c1ccc(Br)cc1,val,5
O=c1oc2c(C3OCCCO3)c(O)ccc2c2c1CNCC2,train,5
O=c1oc2c3c4c(cc2c2c1CCC2)CCCN4CCC3,train,6
O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1cccc(Cl)c1,train,4
O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1,val,5
O=c1oc2cc(O)ccc2c(-c2ccccc2)c1-c1ccccc1Cl,train,9
O=c1oc2cc(O)ccc2c(Cc2ccc(Cl)cc2)c1-c1ccccc1,train,6
O=c1oc2cc(O)ccc2c(Cc2ccccc2)c1-c1ccccc1,train,6
O=c1oc2cc(O)ccc2c2c1CCC2,train,41
O=c1oc2cc(O)ccc2c2cc(O)c(O)cc12,train,5
O=c1oc2cc(O)ccc2c2ccc(O)cc12,val,2
O=c1oc2cc(O)ccc2c2ccccc12,train,4
O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,val,24
O=c1oc2cc(O)ccc2c2oc3cc4c(cc3c12)OCO4,val,76
O=c1oc2cc(O)ccc2cc1-c1ccc(Br)cc1,train,4
O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1,train,4
O=c1oc2cc(O)ccc2cc1-c1ccc(Cl)cc1Cl,train,4
O=c1oc2cc(O)ccc2cc1-c1cccc(Br)c1,val,4
O=c1oc2cc(O)ccc2cc1-c1cccc(Cl)c1,train,3
O=c1oc2cc(O)ccc2cc1-c1ccccc1Cl,train,5
O=c1oc2cc(O)ccc2s1,val,6
O=c1oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc2c2oc3cc(O)ccc3c12,train,3
O=c1oc2cc(OCc3ccccc3)c(Cl)cc2c2c1CCCC2,train,2
O=c1oc2cc(OCc3ccccc3Cl)ccc2c2c1CCCC2,train,5
O=c1oc2ccc(Br)cc2c(-c2ccccc2)c1-c1ccccc1Cl,train,2
O=c1oc2ccc(Cl)cc2cc1-c1nc2ccccc2s1,val,3
O=c1oc2ccccc2c(-c2ccccc2)c1-c1ccc(Cl)cc1Cl,train,2
O=c1oc2ccccc2c(NCCOc2ccccc2)c1[N+](=O)[O-],train,5
O=c1oc2ccccc2cc1-c1ccc(Cl)cc1,train,2
O=c1oc2ccccc2cc1-c1cccc(Cl)c1,train,2
O=c1oc2ccccc2cc1-c1ccccc1,train,2
O=c1oc2ccccc2cc1-c1ccccc1Cl,train,4
O=c1oc2ccccc2cc1O,test,3
O=c1sc2c(n1Cc1ccccc1)Sc1c(O)[nH]c(O)c1C2c1c[nH]c2ccccc12,train,9
OB(O)c1ccc(Br)nc1,train,12
OC(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,train,2
OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,train,5
OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1,train,3
OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2,test,4
OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1,val,16
OC(CCNc1ncnc2ccc(Cl)cc12)c1ccsc1,train,15
OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1,train,4
OC(CN1CCCCCC1)CN(c1ccccc1)c1ccccc1,test,6
OC(CN1CCN(c2cccc(Cl)c2)CC1)C(c1ccccc1)c1ccccc1,train,14
OC(CN1CCNCC1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21,train,5
OC(CNC1CCCCC1)COc1ccc(-c2nnco2)cc1,train,6
OC(CNCC(O)C1CCc2cc(F)ccc2O1)C1CCc2cc(F)ccc2O1,train,11
OC(CNCCc1c[nH]c2ccccc12)Cn1c2ccccc2c2ccccc21,val,13
OC(CNc1ccccc1)Cn1c2ccc(Br)cc2c2cc(Br)ccc21,train,10
OC(CNc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F)(C(F)(F)F)C(F)(F)F,train,11
OC(CNc1nc2ccccc2o1)c1ccc(-c2ccco2)s1,train,7
OC(COCC1CC2CCC1C2)CN1CCc2ccccc2C1,train,4
OC(COCCC12CC3CC(CC(C3)C1)C2)CN1CCc2ccccc2C1,train,4
OC(COc1ccc(OCC(O)CN2CCOCC2)cc1)CN1CCOCC1,train,5
OC(COc1ccc2oc3c(c2c1)CCCC3)CN1CCN(c2ccccc2)CC1,train,4
OC(CS)C(O)CS,train,1
OC(CSCc1ccon1)C(O)CSCc1ccon1,val,6
OC(Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1,train,6
OC(Cc1ccccc1Cl)(Cn1cncn1)C1(Cl)CC1,train,20
OC(Cc1ccncc1)C(Cl)(Cl)Cl,train,5
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,train,77
OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F,train,32
OC(Cn1cncn1)c1ccc(Cl)cc1Cl,train,3
OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1,val,13
OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(Cl)C(F)(F)F,train,1
OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(Cl)C(F)(F)F,test,1
OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,train,1
OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(Cl)C(F)(F)F,train,1
OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,train,1
OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,train,1
OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(Cl)C(F)(F)F,train,1
OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,train,1
OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(Cl)C(F)(F)F,train,1
OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,train,1
OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,val,1
OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(Cl)C(F)(F)F,train,1
OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,train,1
OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F,train,1
OC(F)(F)C(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,train,1
OC(F)(F)C(F)(F)C(F)(F)F,train,1
OC(F)(F)C(F)(F)C(F)=C(F)C(F)(F)F,train,1
OC(F)(F)C1CC(CC(F)F)CC(C(O)(F)F)C1,train,1
OC(O)=c1cc(O)c(=C(O)C2CC2)c(O)c1,test,16
OC(O)=c1cc2cc(O)c(O)cc2c(-c2ccc(O)c(O)c2)c1=C(O)O,train,18
OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1,train,25
OC(c1cc(C23CC4CC(CC(C4)C2)C3)nc2c(Cl)cc(Cl)cc12)C1CCCCN1,val,10
OC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F,train,16
OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1,train,10
OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl,train,37
OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl,train,24
OC(c1ccc2ccccc2c1)(c1ccc2ccccc2c1)C1CCCN1,train,4
OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,train,4
OC(c1ccccc1)(c1ccccc1)C1CCNCC1,train,22
OC(c1cccs1)(c1cccs1)C1CN2CCC1CC2,train,5
OC1(C#CCN2CCCCC2c2cccnc2)CCCCCC1,test,2
OC1(CC#CCN2CCOCC2)c2ccccc2-c2ccccc21,train,5
OC1(CN2CCC(COc3noc4cccc(OC5CCOC5)c34)CC2)CCOCC1,train,8
OC1(CNc2ncnc3ccsc23)CCOc2ccccc21,train,12
OC1(c2cc(-c3ccc(F)cc3)no2)CCC2COC1O2,train,5
OC1(c2cc3ccccc3nc2Cl)CCN(Cc2ccccc2)CC1,train,4
OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,train,5
OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCNCC1,train,1
OC1(c2ccc(Cl)cc2)CCN(Cc2c[nH]c3ccccc23)CC1,train,6
OC12CCCCC1C(Cc1ccccc1)NCC2,test,2
OC12COC(c3ccc4c(c3)OCO4)C1COC2c1ccc2c(c1)OCO2,train,14
OC12N=C(c3ccccc3)SC1Cc1cc(Cl)ccc12,train,3
OC1C(O)C(O)C(O)C(O)C1O,train,38
OC1C(O)C(O)C2OC2C1O,train,1
OC1C(c2ccccc2)CCC(c2ccccc2)C1O,val,25
OC1C2COC(O2)C(O)C1O,train,15
OC1C=C2C3CN(Cc4cc5c(cc43)OCO5)C2CC1O,train,6
OC1C=C2CCN3Cc4cc5c(cc4C(C1O)C23)OCO5,train,19
OC1C=CC(O)C23OC12C(O)C=CC31Oc2cccc3cccc(c23)O1,train,15
OC1C=CC23CCN(Cc4cc5c(cc42)OCO5)C3C1,train,1
OC1C=Cc2ccccc2C1O,train,1
OC1CC2CCC(C1)N2,train,4
OC1CC2CCC(C1)N2Cc1ccc(OC(F)(F)F)cc1,val,5
OC1CC2CCN3Cc4cc5c(cc4C(C1O)C23)OCO5,train,46
OC1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1,train,9
OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1,val,5
OC1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCOC4)c3n2)CC1,train,13
OC1CCC(Oc2cccc3cnc(Nc4ccc5[nH]cnc5c4)nc23)CC1,train,11
OC1CCCCC1N1CCC(c2ccccc2)CC1,train,2
OC1CCCCC1O,val,2
OC1CCCCCCCCCCC1,train,37
OC1CCc2ccccc21,val,3
OC1CN(CCCOCCc2ccc3sccc3c2)C1,train,5
OC1CN2CCC(O)C2C(O)C1O,train,5
OC1COC(O)C(O)C1O,train,39
OC1COC(O)C1O,test,2
OC1COC(OCC2OC(OCCc3ccccc3)C(O)C(O)C2O)C(O)C1O,train,12
OC1COC(n2c3ccc(Cl)cc3c3ccc4c5cc(Cl)ccc5[nH]c4c32)C(O)C1O,train,1
OC1COC2C(Oc3nc4cc(Cl)c(-c5ccc(-c6ccccc6)cc5)nc4[nH]3)COC12,train,10
OC1OCC=C2CN3CCC45c6ccccc6NC4C1C2CC35,train,1
OC1c2cccc3cccc(c23)C1(Cc1cccnc1)Cc1cccnc1,train,6
OC1c2ccccc2-c2c3c(cc4c2C1NCC4)OCO3,train,1
OC1c2ccccc2N=C2CCCN21,val,2
OCC#CCO,train,1
OCC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1,train,1
OCC(CO)(CO)CO,train,1
OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O,train,12
OCC(CO)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1,train,8
OCC(COC1OC(CO)C(O)C(O)C1O)c1ccc2c(c1)OCO2,train,1
OCC(Cc1cccc(O)c1)C(CO)Cc1cccc(O)c1,test,27
OCC(Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2Cc1ccc(-c2ccccc2)cc1,train,3
OCC(O)C(O)C(O)C(O)C(O)CO,train,21
OCC(O)C(O)C(O)C(O)CO,train,170
OCC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O,test,17
OCC(O)C(O)C(O)CO,train,141
OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,train,41
OCC(O)C(O)CO,train,39
OCC(O)C(O)Cc1cnc(C(O)C(O)C(O)CO)cn1,train,2
OCC(O)C(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12,train,11
OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O,train,20
OCC(O)CN1CCN(c2ccccc2)CC1,train,16
OCC(O)CO,train,2
OCC(O)COc1ccc(Cc2ccc(OCC(O)CO)cc2)cc1,train,2
OCC(O)Cc1ccc2c(c1)OCO2,train,1
OCC(O)Cn1cnc(Cl)c2nc(N3CCOCC3)nc1-2,train,8
OCC(O)c1ccc(O)c(O)c1,train,8
OCC(O)c1oc(O)c(O)c1O,train,125
OCC(O)c1oc(O)c(OC2OC(CO)C(O)C(O)C2O)c1O,test,8
OCC(S)CS,train,2
OCC1(O)COC(O)(CO)CO1,train,1
OCC1(O)COC(OCC2OC(OC(CCCCc3ccc(O)c(O)c3)CCc3ccc(O)c(O)c3)C(O)C(O)C2O)C1O,train,1
OCC1(O)COC(OCC2OC(OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)C(O)C(O)C2O)C1O,val,33
OCC1(O)COC(OCC2OC(OC(CCCCc3ccc(O)cc3)CCc3ccc(O)cc3)C(OC3OCC(O)(CO)C3O)C(O)C2O)C1O,train,38
OCC1(O)COC(OCC2OC(OCCc3ccc(O)cc3)C(O)C(O)C2O)C1O,train,26
OCC1(O)COC(OCC2OC(OCCc3ccccc3)C(O)C(O)C2O)C1O,train,34
OCC1(O)COC(OCC2OC(OCc3ccccc3)C(O)C(O)C2O)C1O,train,101
OCC1(O)COC(OCC2OC(Oc3c[nH]c4ccccc34)C(O)C(O)C2O)C1O,train,13
OCC1(O)COC(OCC2OC(Oc3ccccc3)C(O)C(O)C2O)C1O,test,12
OCC1(O)COC(Oc2cc(O)c3c(c2)OC(c2ccc(O)c(O)c2)C(O)C3)C1O,train,8
OCC1(O)COc2cc(O)ccc2-c2cc(O)c(O)cc2C1,train,7
OCC1(O)OCC(O)C(O)C1O,train,37
OCC12COC(c3ccc(F)cc3)N1C(c1ccc(F)cc1)OC2,train,5
OCC1=CC(NC2CC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,train,9
OCC1=CC(O)C2(OC3OC(CO)C(O)C(O)C3O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,5
OCC1=CC(O)C2(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,114
OCC1=CC(O)C2C=COC(OC3OC(CO)C(O)C(O)C3O)C12,test,36
OCC1=CCC2C=COC(OC3OC(CO)C(O)C(O)C3O)C12,train,16
OCC1CC(n2ccc3c(NC4CCc5ccccc54)ncnc32)CC1O,train,6
OCC1CCCN2CCCCC12,train,23
OCC1CCN(c2ccc3ccc(Br)cc3n2)CC1,test,5
OCC1CSC(c2ccccc2O)=N1,train,2
OCC1Cc2nc3c(nc2CO1)CC(CO)OC3,train,1
OCC1NCC(O)C(O)C1O,val,10
OCC1NCCC(O)C1O,test,4
OCC1OC(O)(CO)C(O)C1O,train,5
OCC1OC(O)C(O)C(O)C1O,train,112
OCC1OC(O)C(O)C1O,train,10
OCC1OC(O)CC(O)C1O,train,6
OCC1OC(O)CC1O,train,1
OCC1OC(OC(CCCCc2ccc(O)c(O)c2)CCc2ccc(O)c(O)c2)C(O)C(O)C1O,train,31
OCC1OC(OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)C(O)C(O)C1O,val,33
OCC1OC(OC(CCCCc2ccc(O)cc2)CCc2ccc(O)cc2)C(OC2OCC(O)(CO)C2O)C(O)C1O,train,36
OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O)C1Cl,train,30
OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O,train,93
OCC1OC(OC2(COC3(CO)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,train,9
OCC1OC(OC2(COC3(COC4(CO)OC(CO)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,val,3
OCC1OC(OC2(COC3(COC4(COC5(CO)OC(CO)C(O)C5O)OC(CO)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O,train,13
OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O,train,26
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,train,158
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,train,53
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,train,14
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,train,1
OCC1OC(OC2C(O)C(CO)OC(OC3C(CO)OC(OC4C(O)C(O)OC(CO)C4O)C(O)C3O)C2O)C(O)C(O)C1O,train,2
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4C(O)C(CO)OC(OC5C(O)C(O)OC(CO)C5O)C4O)C3O)C2O)C(O)C(O)C1O,train,2
OCC1OC(OC2C(O)C(CO)OC(OCc3ccccc3)C2OC2OCC(O)(CO)C2O)C(O)C(O)C1O,train,9
OCC1OC(OC2C(O)C(CO)OC2(CO)OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,41
OCC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(O)C(O)C1O,val,4
OCC1OC(OC2C(O)C(O)COC2(O)CO)C(O)C(O)C1O,train,3
OCC1OC(OC2C(O)OC(CO)C(O)C2O)C(O)C(O)C1O,train,5
OCC1OC(OC2C(OCCc3ccccc3)OC(CO)C(O)C2O)C(O)C(O)C1O,train,10
OCC1OC(OC2C(OCc3ccccc3)OC(CO)C(O)C2O)C(O)C(O)C1O,train,3
OCC1OC(OC2C(OCc3ccccc3)OC(COC3OCC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O,train,11
OCC1OC(OC2C(Oc3cc4c(O)cc(O)cc4[o+]c3-c3ccc(O)c(O)c3)OC(CO)C(O)C2O)C(O)C(O)C1O,train,12
OCC1OC(OC2Cc3c(O)cc(O)cc3OC2c2ccc(O)c(O)c2)C(O)C(O)C1O,train,3
OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,train,69
OCC1OC(OC2OC=CC3C(O)C4OC4(CO)C23)C(O)C(O)C1O,test,102
OCC1OC(OCC2OC(O)(CO)C(O)C2O)C(O)C(O)C1O,train,34
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O,train,74
OCC1OC(OCC2OC(OC3(CO)OC(CO)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O,val,62
OCC1OC(OCC2OC(OC3OC=CC4C(O)C5OC5(CO)C34)C(O)C(O)C2O)C(O)C(O)C1O,test,128
OCC1OC(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O,train,7
OCC1OC(OCC2OC(OCC3OC(OC4(CO)OC(CO)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O,train,41
OCC1OC(OCC2OC(OCC3OC(OCC4OC(O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O,train,16
OCC1OC(OCC2OC(OCC3OC(OCC4OC(OC5(CO)OC(CO)C(O)C5O)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O,train,1
OCC1OC(OCC2OC(OCC=Cc3ccccc3)C(O)C(O)C2O)C(O)C1O,val,22
OCC1OC(OCC2OC(OCc3ccccc3)C(O)C(O)C2O)C(O)C(O)C1O,val,12
OCC1OC(OCC=Cc2ccc(O)cc2)C(O)C(O)C1O,train,88
OCC1OC(OCCc2ccc(O)c(O)c2)C(O)C(O)C1O,train,11
OCC1OC(OCCc2ccc(O)cc2)C(O)C(O)C1O,train,48
OCC1OC(OCCc2ccc(O)cc2)C(OC2OCC(O)(CO)C2O)C(O)C1O,test,32
OCC1OC(OCCc2ccccc2)C(O)C(O)C1O,train,12
OCC1OC(OCCc2ccccc2)C(OC2OCC(O)(CO)C2O)C(O)C1O,train,40
OCC1OC(OCCc2ccccc2)C(OC2OCC(O)C(O)C2O)C(O)C1O,train,23
OCC1OC(OCc2ccccc2)C(O)C(O)C1O,train,63
OCC1OC(OCc2ccccc2)C(OC2OCC(O)C(O)C2O)C(O)C1O,train,12
OCC1OC(Oc2c(O)cc(O)cc2C=Cc2ccc(O)cc2)C(O)C(O)C1O,train,31
OCC1OC(Oc2c(O)oc(C(O)C(O)O)c2O)C(O)C(O)C1O,train,2
OCC1OC(Oc2c[nH]c3ccc(Br)c(Cl)c23)C(O)C(O)C1O,train,5
OCC1OC(Oc2c[nH]c3ccccc23)C(O)C(O)C1O,train,1
OCC1OC(Oc2cc(C=Cc3cc(O)cc(O)c3)ccc2O)C(O)C(O)C1O,train,6
OCC1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)c(O)c2)C(O)C3)C(O)C1O,val,28
OCC1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C(O)C3)C(O)C(O)C1O,train,15
OCC1OC(Oc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C(O)C3)C(O)C1O,train,34
OCC1OC(Oc2cc(O)cc(-c3cc4ccc(O)cc4o3)c2)C(O)C(O)C1O,test,5
OCC1OC(Oc2cc(O)cc(-c3cc4ccc(OC5OC(CO)C(O)C(O)C5O)cc4o3)c2)C(O)C(O)C1O,train,51
OCC1OC(Oc2cc(O)cc(C=Cc3ccc(O)c(O)c3)c2)C(O)C(O)C1O,train,11
OCC1OC(Oc2cc(O)cc(C=Cc3ccc(O)cc3)c2)C(O)C(O)C1O,train,95
OCC1OC(Oc2cc(O)cc(C=Cc3ccc(O)cc3O)c2)C(O)C(O)C1O,train,7
OCC1OC(Oc2cc(O)cc(C=Cc3ccc(OC4OC(CO)C(O)C(O)C4O)cc3O)c2)C(O)C(O)C1O,val,36
OCC1OC(Oc2cc(O)cc3[o+]c(-c4ccc(O)c(O)c4)c(OC4OC(CO)C(O)C(O)C4OC4OCC(O)C(O)C4O)cc23)C(O)C(O)C1O,train,12
OCC1OC(Oc2cc(O)ccc2C=Cc2cc(O)cc(O)c2)C(O)C(O)C1O,train,4
OCC1OC(Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)C(O)C(O)C1O,train,12
OCC1OC(Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)C(OC2OCC(O)C(O)C2O)C(O)C1O,test,13
OCC1OC(Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)C(O)C(O)C1O,train,25
OCC1OC(Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)C(OC2OCC(O)C(O)C2O)C(O)C1O,train,10
OCC1OC(Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)C(O)C(O)C1O,train,12
OCC1OC(Oc2cc3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)C(O)C(O)C1O,test,14
OCC1OC(Oc2cc3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3[o+]c2-c2ccc(O)cc2)C(O)C(O)C1O,train,9
OCC1OC(Oc2ccc(C=Cc3cc(O)cc(O)c3)cc2)C(O)C(O)C1O,train,59
OCC1OC(Oc2ccc(C=Cc3cc(O)cc(O)c3)cc2O)C(O)C(O)C1O,train,8
OCC1OC(Oc2ccc(O)c3cccc(O)c23)C(O)C(O)C1O,train,4
OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O,train,79
OCC1OC(Oc2ccc3c(c2)OCC2c4cc5c(cc4OC32)OCO5)C(O)C(O)C1O,train,140
OCC1OC(Oc2ccc3cc(Br)ccc3c2)C(O)C(O)C1O,train,8
OCC1OC(Oc2ccc3ccccc3c2)C(O)C(O)C1O,train,5
OCC1OC(Oc2ccccc2)C(O)C(O)C1O,val,11
OCC1OC(Sc2ccc(Cl)c(Cl)c2)C(O)C(n2cc(-c3cc(F)c(F)c(F)c3)nn2)C1O,train,8
OCC1OC(c2c(O)cc(C3C(c4ccc(O)cc4)OC(c4ccc(O)cc4)C3c3cc(O)c(C4OC(CO)C(O)C(O)C4O)c(O)c3)cc2O)C(O)C(O)C1O,train,27
OCC1OC(c2c(O)cc(O)c3c2OC(c2ccc(O)c(O)c2)C(O)C3)C(O)C(O)C1O,val,2
OCC1OC(c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2)C(O)C(O)C1O,train,4
OCC1OC(c2ccc(Cl)c(Cc3ccc(OCCOC4CC4)cc3)c2)C(O)C(O)C1O,train,19
OCC1OC(c2ccc(F)c(Cc3cc4ccccc4s3)c2)C(O)C(O)C1O,train,9
OCC1OC(n2c3ccc(Cl)cc3c3c(-c4cc5ccccc5o4)ncnc32)C(O)C1O,train,1
OCC1OC(n2ccc3ccccc32)C(O)C(O)C1O,train,1
OCC1OC(n2cnc3c(=S)[nH]cnc32)C(O)C1O,test,8
OCC1OC(n2cnc3c(Cl)nc(Cl)nc32)C(O)C1O,train,2
OCC1OC(n2cnc3c(Cl)ncnc32)C(O)C1O,train,3
OCC1OC(n2cnc3c(NC4CCCC4)nc(Cl)nc32)C(O)C1O,train,5
OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O,val,5
OCC1OC(n2cnc3c(NC4CCCC4O)ncnc32)C(O)C1O,train,13
OCC1OC(n2cnc3c(NC4CCCCC4)ncnc32)C(O)C1O,train,14
OCC1OC(n2cnc3c(NC4CCOC4)ncnc32)C(O)C1O,train,10
OCC1OC(n2cnc3c(NC4CCc5ccccc54)ncnc32)C(O)C1O,test,13
OCC1OC(n2cnc3c(NCCc4c[nH]c5ccccc45)ncnc32)C(O)C1O,train,21
OCC1OC(n2cnc3c(NCCc4ccccc4)ncnc32)C(O)C1O,train,8
OCC1OC(n2cnc3c(NCc4ccc(O)cc4)ncnc32)C(O)C1O,train,12
OCC1OC(n2cnc3c(NCc4cccc(O)c4)ncnc32)C(O)C1O,train,2
OCC1OC(n2cnc3c(NCc4ccccc4)ncnc32)C(O)C1O,train,7
OCC1OC(n2cnc3c(NCc4ccccc4O)ncnc32)C(O)C1O,train,2
OCC1OC(n2cnc3c(NCc4ccco4)ncnc32)C(O)C1O,val,101
OCC1OC(n2cnc3c2N=CNCC3O)CC1O,train,10
OCC1OC(n2cnc3c2ncn2ccnc32)CC1O,train,5
OCC1OC(n2cnc3cc(Cl)c(Cl)cc32)C(O)C1O,train,4
OCC1OC(n2cnc3cncnc32)C(O)C1O,train,9
OCC1OC1c1ccccc1,test,1
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,val,15
OCC1OCC(O)C(O)C1O,train,4
OCC=CC=CC1Cc2cc(O)cc(O)c2O1,train,1
OCC=Cc1ccc(O)c(O)c1,train,10
OCC=Cc1ccc(O)cc1,train,8
OCC=Cc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,val,15
OCC=Cc1ccccc1,train,3
OCCC(O)CO,train,1
OCCC1CN(C(=S)Nc2ccccc2)CCN1Cc1ccncc1,train,13
OCCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,train,4
OCCCCCCCCc1cccc(O)c1,train,1
OCCCN1CCN(CCCOc2ccccc2-c2ccccc2)CC1,train,6
OCCCN1CCN(c2ccnc3cc(Cl)ccc23)CC1,train,3
OCCCNc1cc(-c2ccnc(Nc3cccc(Cl)c3)n2)ccn1,train,25
OCCCOc1ccccc1,train,1
OCCCc1ccc(O)cc1,train,3
OCCCc1cccnc1,train,3
OCCN(CC#CCC(O)(c1ccccc1)c1ccccc1)CCO,train,5
OCCN(CCO)C(CO)(CO)CO,val,2
OCCN(CCO)C1CCCCC1,train,15
OCCN(CCO)CCN(CCO)CCO,test,3
OCCN(CCO)CCO,train,14
OCCN(CCO)c1cccc(Cl)c1,train,10
OCCN(CCO)c1ccccc1,train,7
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,train,14
OCCN(CCc1c[nH]c2ccccc12)Cc1ccc(C=CC(O)=NO)cc1,train,12
OCCN1CC(O)C(O)C(O)C1CO,test,8
OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,train,6
OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(Cl)cc32)CC1,train,5
OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1,test,16
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,train,5
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,train,10
OCCN1CCN(CCCc2c3c(cc4c2CCC4)CCC3)CC1,train,3
OCCN1CCNCC1,train,3
OCCN1CCOCC1,test,3
OCCNC1CCCc2c1[nH]c1ccc(-c3ccccc3)cc21,train,5
OCCNCCCOc1cccc(Cl)c1Cl,train,1
OCCNCCO,test,29
OCCNCc1cc(Br)ccc1OCc1ccc(F)c(C(F)(F)F)c1,test,2
OCCNCc1ccc(OCc2ccc(F)cc2)c(OCc2ccc(F)cc2)c1,train,1
OCCNCc1cccc(OCc2ccc(Cl)cc2Cl)c1,train,5
OCCNCc1ccccc1,val,3
OCCNc1nc(N2CCOCC2)c2cnn(-c3ccccc3)c2n1,train,3
OCCNc1nc(NCc2ccc3c(c2)OCO3)nc2c1cnn2-c1ccc(F)cc1,val,13
OCCNc1nc(NCc2ccc3c(c2)OCO3)nc2nccnc12,train,5
OCCNc1nc(Nc2ccccc2)nc2nccnc12,train,4
OCCNc1ncnc2[nH]ncc12,train,22
OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,train,10
OCCOCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,train,3
OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1,train,12
OCCOCCN1CCN(Cc2cccc(Oc3ccccc3)c2)CC1,train,5
OCCOCCOCCOCCO,train,6
OCCOCCOCCOCCOCCO,train,9
OCCOCCOCCOCCOCCOCCO,train,17
OCCOCCOCCOCCOCCOCCOCCO,train,3
OCCOCCOCCOCCOCCOCCOCCOCCO,val,9
OCCOCCOCCOCCOCCOCCOCCOCCOCCO,val,20
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,train,16
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,train,4
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,train,3
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,train,4
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,train,3
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,train,3
OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,train,2
OCCOc1cccc(OCCO)c1,train,1
OCCS,test,3
OCCSc1cccc(-c2cc3c(c(SCCO)n2)CCC3)n1,train,5
OCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1,test,15
OCCc1c[nH]c2ccc(O)cc12,train,1
OCCc1c[nH]c2ccccc12,train,38
OCCc1ccc(Nc2nccc(-c3nnc4ccccn34)n2)cc1,test,1
OCCc1ccc(O)c(O)c1,train,8
OCCc1ccc(O)cc1,train,1
OCCc1ccc(O)cc1O,train,5
OCCc1ccc(OC2OC(CO)C(O)C(O)C2O)c(O)c1,train,13
OCCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,val,24
OCCc1ccccn1,train,3
OCCc1ccncc1,train,3
OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1,train,4
OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1,test,6
OCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,train,8
OCc1c[nH]c2ccccc12,train,3
OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O,train,33
OCc1cc(C(O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O,train,23
OCc1cc(O)c2c(O)c3c(O)cccc3c(C3OC(CO)C(O)C(O)C3O)c2c1,train,286
OCc1cc(O)ccc1O,train,2
OCc1ccc(-c2cncc(Nc3cccc(Cl)c3)c2)cc1,train,1
OCc1ccc(-c2nn(Cc3ccccc3)c3ccccc23)o1,train,4
OCc1ccc(O)cn1,train,7
OCc1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,train,14
OCc1cccc(O)c1,train,13
OCc1cccc(Oc2ccccc2)c1,train,6
OCc1ccccc1,train,2
OCc1ccccc1O,train,3
OCc1ccccc1OC1OC(CO)C(O)C(O)C1O,test,88
OCc1cccnc1,train,2
OCc1coc(-c2ccccc2)n1,train,16
OCc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,train,6
OCc1ncccc1O,test,6
ON(Cc1ccccc1)Cc1ccccc1,train,20
ON=C(O)CCCCCCC(O)=NO,train,5
ON=C(O)CCCCCn1cc(Nc2ncc(Cl)c(Nc3ccc(Cl)cc3)n2)cn1,train,10
ON=C(O)c1ccc(CN2CCCc3cc(Cl)ccc32)cc1,train,11
ON=C(O)c1ccc(O)c(O)c1,train,4
ON=C(O)c1ccccc1,train,16
ON=C(O)c1ccccc1O,train,19
ON=C(O)c1cnc(N2CC3C(C2)C3NCc2ccc3cc(F)ccc3n2)nc1,train,9
ON=C(O)c1cnc(NC2(c3cccc(F)c3)CCCCC2)nc1,train,10
ON=C(O)c1cnc(NC2(c3ccccc3)CC2)nc1,test,9
ON=C(O)c1cnc(NC2(c3ccccc3)CCC(F)(F)CC2)nc1,train,11
ON=C1c2ccccc2-c2nc3ccccc3nc21,train,8
ON=Cc1ccccc1O,train,2
ON=c1[nH]cnc2[nH]cnc12,train,1
ON=c1cc(-c2cc3sccc3cn2)oc2ccc(CCCN3CCOCC3)cc12,train,5
Oc1[nH]c(O)c(-c2cn3c4c(cccc24)CCC3)c1-c1c[nH]c2ccccc12,test,16
Oc1[nH]c(O)c2c1CC=CC2,test,7
Oc1c(Br)c(Br)c(Br)c(Br)c1Br,val,1
Oc1c(Br)cc(Br)c2cccnc12,train,5
Oc1c(Br)cc(Br)cc1Br,train,6
Oc1c(Br)cc(Cl)cc1Cc1cc(Cl)cc(Br)c1O,train,7
Oc1c(C(c2ccc(Br)s2)N2CCCCCC2)sc2ncnn12,train,8
Oc1c(C2=CCC(c3ccc(Cl)cc3)CC2)c(O)c2ccccc2c1O,train,5
Oc1c(CN2CCCC2)cc(COCc2ccccc2)c2cccnc12,train,4
Oc1c(CSCc2ccccc2)[nH]c(=S)n1C1CCCCC1,train,5
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,train,3
Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,train,7
Oc1c(Cl)cc(Cl)c(Cl)c1Cl,val,3
Oc1c(Cl)cc(Cl)c2cccnc12,train,7
Oc1c(Cl)cc(Cl)cc1CNc1ccc2[nH]nnc2c1,train,9
Oc1c(Cl)cc(Cl)cc1Cl,train,6
Oc1c(Cl)cc(Cl)cc1Sc1cc(Cl)cc(Cl)c1O,train,10
Oc1c(Cl)ccc(Cl)c1Cl,train,5
Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F,test,11
Oc1c(I)cc(Cl)c2cccnc12,train,8
Oc1c(I)cc(I)c2cccnc12,train,6
Oc1c(I)cc(I)cc1I,train,6
Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,train,6
Oc1c2c(c(O)n1-c1ccc(Cc3ccncc3)cc1)C1C=CC2C2CC12,train,5
Oc1c2c(c(O)n1-c1cnn(Cc3ccc(Cl)c(Cl)c3)c1)C1CCC2O1,train,4
Oc1c2c(c(O)n1CC1CCCCC1CN1CCN(c3nsc4ccccc34)CC1)C1CCC2C1,train,6
Oc1c2c(c(O)n1CCCCN1CCN(c3ncccn3)CC1)C1CCC2C1,train,10
Oc1c2c(c(O)n1CCCCN1CCN(c3nsc4ccccc34)CC1)CCCC2,train,8
Oc1c2c(c(O)n1Cc1cccnc1)C1C=CC2c2c1c(O)n(Cc1cccnc1)c2O,train,1
Oc1c2c(c(O)n1N=Cc1ccc(I)o1)C1C=CC2C12CC2,test,5
Oc1c2c(c(O)n1SC(Cl)(Cl)Cl)CC=CC2,train,6
Oc1c2ccccc2c2c3c(cccc13)N=N2,test,9
Oc1c2n(c(=S)n1-c1ccccc1)C(c1ccccc1)c1[nH]c3ccccc3c1C2,train,6
Oc1c[nH]c2ccccc12,train,9
Oc1cc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)ccc1Cl,val,8
Oc1cc(-c2c[nH]c3ccc(F)cc23)c(O)[nH]1,train,5
Oc1cc(Cl)c(Cl)c(Cl)c1,train,6
Oc1cc(Cl)c(Cl)cc1Cl,train,6
Oc1cc(Cl)cc(Cl)c1Cl,train,1
Oc1cc(Cl)ccc1Cl,train,7
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,train,16
Oc1cc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(O)n1-c1ccccc1Cl,train,4
Oc1cc(N2CCc3ccccc32)c(O)n1-c1cc(Cl)cc(Cl)c1,train,5
Oc1cc(O)c2c(O)cc(O)cc2c1,train,5
Oc1cc(O)c2c(c1)CCCCCCCCCC=CCCCc1cc(O)c-2c(O)c1,val,7
Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2,train,200
Oc1cc(O)c2c(c1)OC(c1cc(O)c(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1cc(O)c(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2,train,1
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2,train,538
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2O,train,8
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2,train,337
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2,train,25
Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(OC1(c3ccc(O)c(O)c3)Oc3cc(O)cc(O)c3C(O)C1O)C2,train,2
Oc1cc(O)c2c(c1)OC1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3C2C1O)OC(c1ccc(O)c(O)c1)C(O)C4,train,142
Oc1cc(O)c2c(c1)OC1(c3ccc(O)c(O)c3)Oc3cc(O)c4c(c3C2C1O)OC(c1ccc(O)c(O)c1)C(O)C4c1c(O)cc(O)c2c1OC(c1ccc(O)c(O)c1)C(O)C2,train,1
Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1,train,10
Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,train,11
Oc1cc(O)c2cc(OC3OCC(O)C(O)C3O)c(-c3ccc(O)c(O)c3)[o+]c2c1,train,13
Oc1cc(O)cc(-c2cc3ccc(O)cc3o2)c1,val,10
Oc1cc(O)cc(C2c3c(O)cc(C=Cc4ccc(O)cc4O)cc3OC2c2ccc(O)cc2O)c1,train,1
Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1,train,36
Oc1cc(O)cc(C=Cc2ccc(O)cc2O)c1,train,15
Oc1cc(O)cc(C=Cc2ccccc2)c1,train,3
Oc1cc(O)cc(C=Cc2ccnc3ccccc23)c1,train,9
Oc1cc(O)cc(CCCC=CCCCCCCCCCc2cc(O)cc(O)c2)c1,train,11
Oc1cc(O)cc(CCCC=CCCCCCCCc2cc(O)cc(O)c2)c1,train,15
Oc1cc(O)cc(CCCCCC=CCCCCCCCc2cc(O)cc(O)c2)c1,train,13
Oc1cc(O)cc(CCCCCCCCCCCCc2cc(O)cc(O)c2)c1,train,5
Oc1cc(O)cc(CCCCCCCCCCc2cc(O)cc(O)c2)c1,train,6
Oc1cc(O)cc(CCc2ccc(O)c(-c3cc(CCc4cc(O)cc(O)c4)ccc3O)c2)c1,test,1
Oc1cc(O)cc(O)c1,val,3
Oc1cc(Oc2c(O)cc(Br)cc2Br)cc(Br)c1O,train,1
Oc1cc2c(cc1O)=C1c3ccc(O)c(O)c3OCC1(O)C=2,train,89
Oc1cc2c(cc1O)C(Cc1cccc3ccccc13)NCC2,train,5
Oc1cc2c(cc1O)C(c1ccccc1)CNCC2,train,10
Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2,val,81
Oc1cc2c(cc1O)C1c3ccccc3CNC1CC2,train,5
Oc1cc2c(cc1O)CN(C(=S)NCCc1ccc(Cl)cc1)CCC2,test,10
Oc1cc2c(n1Cc1c(Cl)cccc1Cl)Nc1ccccc1S2,test,4
Oc1cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCC(O)CC5)nccc34)ccc2[nH]1,val,5
Oc1cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2[nH]1,train,19
Oc1cc2cc(c1O)OC1C=CC(C=C1)CCc1cccc(O)c1Oc1cccc(c1)C=C2,train,3
Oc1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1Oc1cccc(c1)CC2,train,1
Oc1cc2cc(c1O)Oc1ccc(cc1)CCc1cccc(O)c1Oc1cccc(c1)CC2O,val,2
Oc1cc2ccccc2[nH]1,train,23
Oc1cc2ccccc2c2ccccc12,val,4
Oc1cc2ccccc2cc1O,train,3
Oc1cc2ccccc2n1-c1c(Cl)cccc1Cl,train,20
Oc1cc2nc3ccccc3nc2c2ccccc12,test,11
Oc1ccc(-c2c[nH]c3c(O)c4c5c(c23)=NCCC=5C=N4)cc1,val,1
Oc1ccc(-c2cc(OC3CCCC3)c3ccccc3n2)cc1O,train,11
Oc1ccc(-c2ccccc2)c(Cl)c1,train,5
Oc1ccc(-c2ccccc2)cc1,train,5
Oc1ccc(-c2cnc3ccc(NCc4ccco4)nn23)cc1,train,10
Oc1ccc(-c2csc(=Nc3ccccc3)n2CCc2ccccc2)c(O)c1,train,9
Oc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1,test,8
Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)cc1,train,13
Oc1ccc(-c2oc(O)c(Cc3ccccc3)c2O)cc1,train,7
Oc1ccc(-c2oc3ccc(C=Cc4cc(O)cc(O)c4)cc3c2-c2cc(O)cc(O)c2)cc1,train,1
Oc1ccc(Br)cc1,train,1
Oc1ccc(Br)cc1Br,train,2
Oc1ccc(C(F)(F)F)cc1,train,9
Oc1ccc(C(O)C(Oc2ccc(C=Cc3cc(O)cc(O)c3)cc2)c2cc(O)cc(O)c2)cc1,train,1
Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1,train,14
Oc1ccc(C(c2ccc(O)cc2)c2ccccn2)cc1,train,9
Oc1ccc(C2(c3ccc(O)c(C4CCCCC4)c3)CCCCC2)cc1C1CCCCC1,train,1
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,train,8
Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1,train,5
Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,val,7
Oc1ccc(C2COc3cc(O)ccc3C2)c(O)c1,train,5
Oc1ccc(C2COc3cc(O)ccc3C2)cc1,val,44
Oc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1,test,4
Oc1ccc(C2Oc3cc(O)cc(O)c3CC2O)cc1,train,34
Oc1ccc(C2Oc3cc(O)cc4c3C2c2cc(O)cc(O)c2C(c2ccc(O)cc2)C2c3cc(O)cc(O)c3C(c3ccc(O)cc3)C42)cc1,train,3
Oc1ccc(C2Oc3cc(O)ccc3C3C(c4cc(O)cc(O)c4)c4c(O)cc(O)cc4C23)cc1,train,1
Oc1ccc(C2Oc3cc(OC4OCC(O)C(O)C4O)cc(O)c3CC2O)cc1O,test,15
Oc1ccc(C2Oc3ccc(C=Cc4cc(O)c(I)c(O)c4)cc3C2c2cc(O)cc(O)c2)cc1,test,1
Oc1ccc(C2Oc3ccc(C=Cc4cc(O)cc(O)c4)cc3C2c2cc(O)cc(O)c2)cc1,train,2
Oc1ccc(C2Oc3ccc(C=Cc4cc(O)cc(O)c4Br)cc3C2c2cc(O)cc(O)c2)cc1,test,1
Oc1ccc(C2Oc3ccc(C=Cc4cc(O)cc(O)c4Br)cc3C2c2cc(O)cc(O)c2Br)cc1,train,1
Oc1ccc(C2Oc3ccc(C=Cc4cc(O)cc(O)c4Cl)cc3C2c2cc(O)cc(O)c2)cc1,val,1
Oc1ccc(C2Oc3ccc(C=Cc4cc(O)cc(O)c4Cl)cc3C2c2cc(O)cc(O)c2Cl)cc1,train,1
Oc1ccc(C2Oc3ccc(C=Cc4cc(O)cc(O)c4I)cc3C2c2cc(O)cc(O)c2)cc1,train,1
Oc1ccc(C2c3c(O)cc(O)cc3C3C(c4ccc(O)cc4)c4c(O)cc(O)cc4C23)cc1,train,4
Oc1ccc(C=Cc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C3c2cc(O)c3c(c2)OC(c2ccc(O)cc2)C3c2cc(O)c3c(c2)OC(c2ccc(O)cc2)C3c2cc(O)cc(O)c2)cc1,train,1
Oc1ccc(C=Cc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C3c2cc(O)c3c(c2)OC(c2ccc(O)cc2)C3c2cc(O)c3c(c2)OC(c2ccc(O)cc2O)C3c2cc(O)cc(O)c2)cc1,train,1
Oc1ccc(C=Cc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C3c2cc(O)c3c(c2)OC(c2ccc(O)cc2)C3c2cc(O)cc(O)c2)cc1,train,1
Oc1ccc(C=Cc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C3c2cc(O)c3c(c2)OC(c2ccc(O)cc2O)C3c2cc(O)cc(O)c2)cc1,val,1
Oc1ccc(C=Cc2cc(O)c3c(c2)OC(c2ccc(O)cc2)C3c2cc(O)cc(O)c2)cc1,train,1
Oc1ccc(C=Cc2cc(O)c3c(c2)OC(c2ccc(O)cc2O)C3c2cc(O)cc(O)c2)cc1,test,1
Oc1ccc(C=Cc2cc(O)cc(F)c2)cc1,test,5
Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1,val,355
Oc1ccc(C=Cc2cc(O)cc3c2C(c2cc(O)c4c(c2)C(c2cc(O)cc(O)c2)C(c2ccc(O)cc2)O4)C(c2cccc(O)c2)O3)cc1,train,1
Oc1ccc(C=Cc2cc(O)cc3c2C(c2cc(O)cc(O)c2)C(c2ccc(O)c4c2OC(c2ccc(O)cc2O)C4c2cc(O)cc(O)c2)O3)cc1,train,1
Oc1ccc(C=Cc2cc(O)cc3c2C(c2cc(O)cc(O)c2)C(c2ccc(O)cc2)O3)cc1,train,40
Oc1ccc(C=Cc2cc(O)cc3c2C(c2cc(O)cc(O)c2)C(c2ccc(O)cc2O)O3)cc1,train,1
Oc1ccc(CC2CC3CCN2CC3)cc1O,train,4
Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1,train,15
Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1O,train,11
Oc1ccc(CCC(O)CC(O)CCc2ccc(O)c(O)c2)cc1,train,5
Oc1ccc(CCC(O)CC(O)CCc2ccc(O)cc2)cc1,train,16
Oc1ccc(CCCCC(CCc2ccc(O)c(O)c2)OC2OCC(O)C(O)C2O)cc1O,train,1
Oc1ccc(CCCCC(O)CCc2ccc(O)cc2)cc1,test,12
Oc1ccc(CCc2cc(O)cc(O)c2)cc1,train,39
Oc1ccc(CCc2cc(O)cc(O)c2-c2c(O)cc(O)cc2CCc2ccc(O)cc2)cc1,train,1
Oc1ccc(CCc2cc(O)cc(O)c2-c2cc(CCc3cc(O)cc(O)c3)ccc2O)cc1,train,1
Oc1ccc(CCc2cc(O)cc(O)c2Oc2ccc(CCc3cc(O)cc(O)c3)cc2)cc1,train,1
Oc1ccc(Cc2ccccc2O)cc1,train,3
Oc1ccc(Cc2nc3c(Cc4ccccc4)nc(-c4ccc(O)cc4)cn3c2O)cc1,train,1
Oc1ccc(Cl)c(O)c1,train,2
Oc1ccc(Cl)c2cccnc12,train,4
Oc1ccc(Cl)cc1,test,18
Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,train,18
Oc1ccc(Cl)cc1Cc1ccccc1,train,20
Oc1ccc(Cl)cc1Cl,train,14
Oc1ccc(Cl)cc1O,train,10
Oc1ccc(I)cc1,val,3
Oc1ccc(N2CCN(c3cc(O)n(-c4ccccc4)c3O)CC2)cc1,val,5
Oc1ccc(N=Nc2ccccc2)cc1,train,1
Oc1ccc(Nc2ccccc2)cc1,train,18
Oc1ccc(Nc2nc(-c3ccc(Cl)cc3)cs2)cc1,test,4
Oc1ccc(Nc2nc(N3CCc4ccccc43)ncc2F)cc1,train,4
Oc1ccc(O)c(O)c1,train,1
Oc1ccc(O)cc1,train,28
Oc1ccc(OCC(O)CN2CCOCC2)cc1,train,1
Oc1ccc(OCCCN2CCOCC2)cc1,train,2
Oc1ccc(OCc2ccccc2)cc1,test,3
Oc1ccc(OCc2ccccc2)cc1-c1c[nH]nc1-c1ccco1,train,5
Oc1ccc(Oc2ccc(Cl)cc2)cc1,train,21
Oc1ccc(Oc2ccccc2)cc1,train,24
Oc1ccc(Sc2ccc(O)cc2)cc1,train,1
Oc1ccc2[nH]c(CN3CCC(Cc4ccccc4F)CC3)nc2c1,train,5
Oc1ccc2[nH]ccc2c1,train,11
Oc1ccc2c(O)coc2c1,train,33
Oc1ccc2c(c1)-c1ccccc1C2,train,4
Oc1ccc2c(c1)C13CCCCC1(O)C(C2)N(CC1CC(O)C1)CC3,test,5
Oc1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4,train,1
Oc1ccc2c(c1)CCC(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1,train,6
Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1O)C(O)Cc1ccc-2c(O)c1,train,3
Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc(ccc1O)CCc1ccc(O)c-2c1,val,3
Oc1ccc2c(c1)Cc1ccccc1-2,train,4
Oc1ccc2c(c1)OC1c3ccc(O)cc3OCC21,train,4
Oc1ccc2c(c1)OCC1(O)C=c3cc(O)c(O)cc3=C21,val,14
Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21,train,59
Oc1ccc2c(c1)OCC1c3cc4c(cc3OC21)OCO4,train,19
Oc1ccc2c3c1OC1C(O)CCC4(O)C(C2)N(CC2CCC2)CCC314,train,3
Oc1ccc2c3c1OC1C(O)CCC4(O)C(C2)NCCC314,train,1
Oc1ccc2c3c1OC1c4[nH]c5c(c4CC4(O)C(C2)N(CC2CC2)CCC314)CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)C5O4,train,8
Oc1ccc2c3c1OC1c4[nH]c5ccccc5c4CC4(O)C(C2)N(CC2CC2)CCC314,test,9
Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1,train,3
Oc1ccc2ccc3c4ccccc4cc4ccc1c2c43,train,3
Oc1ccc2ccc3cccc4ccc1c2c34,train,7
Oc1ccc2ccccc2c1,val,12
Oc1ccc2ccccc2c1N=Nc1ccc(N=Nc2ccccc2)cc1,val,6
Oc1ccc2ccccc2c1N=Nc1ccccc1,train,12
Oc1ccc2ccccc2c1N=Nc1nccs1,train,5
Oc1ccc2nc3ccccc3nc2c1,train,5
Oc1ccc2ncccc2c1,train,1
Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc2CC4)C=C3)c1,train,11
Oc1cccc(-c2cccc(O)c2)c1,val,2
Oc1cccc(-c2ccccc2)c1O,train,2
Oc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1,val,9
Oc1cccc(C(F)(F)F)c1,train,3
Oc1cccc(CCc2ccc(Oc3cc(CCc4cccc(O)c4)ccc3O)cc2)c1,train,2
Oc1cccc(CNc2ncnc3[nH]cnc23)c1,train,19
Oc1cccc(Nc2ccnc3cc(-c4cccc(CN5CCOCC5)c4)sc23)c1,test,1
Oc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1,train,10
Oc1cccc(Nc2ncc(F)c(Nc3cccc(O)c3)n2)c1,train,11
Oc1cccc(O)c1O,train,11
Oc1cccc(Oc2ccccc2)c1,train,1
Oc1cccc2[nH]nnc12,train,53
Oc1cccc2c(O)cccc12,train,3
Oc1cccc2c1-c1c3c(cc4c1C(C2)NCC4)OCO3,train,1
Oc1cccc2c1CC(O)C(O)C2,train,1
Oc1cccc2cc3cccc(O)c3c(O)c12,train,8
Oc1cccc2ccccc12,train,13
Oc1cccc2cccnc12,val,13
Oc1cccc2nc3ccccc3cc12,train,1
Oc1cccc2nc3ccccc3nc12,train,4
Oc1ccccc1,train,3
Oc1ccccc1-c1ccccc1,test,11
Oc1ccccc1-c1nc2ccccc2[nH]1,train,29
Oc1ccccc1C(=S)N1CCCC1,test,5
Oc1ccccc1Cc1ccccc1O,train,3
Oc1ccccc1N=Cc1c(O)ccc2ccccc12,train,5
Oc1ccccc1NCc1ccccn1,train,8
Oc1ccccc1O,train,32
Oc1cccnc1,train,7
Oc1cccnc1Nc1ncc(C(F)(F)F)cc1Br,train,5
Oc1cn2c(n1)Nc1ccc(Cl)c(Cl)c1C2,train,35
Oc1csc(N2CCN(c3ccc(Cl)c(Cl)c3)CC2)n1,train,5
Oc1csc(NN=Cc2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)n1,train,5
Oc1oc(O)c2c1C1C=CC2C1,train,5
Oc1oc(O)c2c1C1CCC2O1,train,1
On1ccccc1=S,train,6
On1nnc2ccccc21,test,55
S=C(N=Nc1ccccc1)NNc1ccccc1,train,3
S=C(NC1CCCCC1)NC1CCCCC1,test,14
S=C(NCCc1ccccn1)Nc1ccc(Br)cn1,train,5
S=C(NCc1ccc2c(c1)OCO2)N1CCN(c2ncnc3c2oc2ccccc23)CC1,train,16
S=C(NCc1ccccc1)NNc1nc(N2CCCC2)nc(N2CCCC2)n1,train,11
S=C(Nc1ccccc1)Nc1ccccc1,train,2
S=C(Nc1ccccn1)c1ccccn1,train,5
S=C1NCCC12C(=S)Nc1ccccc12,train,1
S=C1NCCN1,train,4
S=C1NCN(CCc2ccccc2)CN1CC1CCCO1,train,5
S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,train,5
S=C=NCc1ccccc1,train,17
S=C=Nc1ccc(N=C=S)cc1,train,1
S=C=Nc1ccccc1,test,1
S=P(N1CC1)(N1CC1)N1CC1,val,5
S=P(c1ccccc1)(c1ccccc1)c1ccccc1,val,15
S=c1[nH][nH]c(=S)s1,train,3
S=c1[nH]c(=S)[nH]c(=S)[nH]1,train,2
S=c1[nH]c(=S)c2cnc(N(Cc3ccccc3)Cc3ccccc3)nc2[nH]1,val,3
S=c1[nH]c2cc(Cl)ccc2o1,train,17
S=c1[nH]c2ccccc2[nH]1,train,10
S=c1[nH]c2ccccc2o1,val,22
S=c1[nH]c2ccccc2s1,train,31
S=c1[nH]cnc2[nH]cnc12,val,25
S=c1[nH]nc(-c2ccccc2Br)n1C1CCCCC1,train,5
S=c1[nH]nc(-c2ccncc2)n1N=Cc1ccccc1Cl,train,8
S=c1[nH]nnn1-c1ccccc1,train,2
[C-]#[N+]C1C(C)(C=C)C(Cl)CC2C(C)(C)c3cccc4[nH]c(C(C)(C)C=C)c(c34)C21O,train,1
[C-]#[N+]C1C(C)(C=C)CCC2C(C)(C)c3cccc4[nH]c(C(C)(C)C=C)c(c34)C12O,train,1
[C-]#[N+]C1C(c2c[nH]c3ccccc23)C(C(=C)C)CCC1(C)C=C,train,1
[C-]#[N+]C1C2=C3C(=O)Nc4cccc(c43)C(C)(C)C2CC(Cl)C1(C)C=C,train,1
[C-]#[N+]C=Cc1ccc(OC2OC(C)C(NC(C)=O)C(O)C2O)cc1,train,1
[N-]=[N+]=NC1(CO)OC(n2ccc(=O)[nH]c2=O)C(O)C1O,train,5
[N-]=[N+]=NC1(CO)OC(n2ccc(N)nc2=O)C(F)C1O,val,13
[N-]=[N+]=NC1(CO)OC(n2ccc(N)nc2=O)C(O)C1O,val,9
[N-]=[N+]=NC1(CO)OC2C(Oc3nc(=O)ccn32)C1O,train,10
[N-]=[N+]=NC1C(CO)OC(n2cc(F)c(N)nc2=O)C1O,train,5
[N-]=[N+]=NCC(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)NCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC1SCC2NC(=O)NC21,train,3
[N-]=[N+]=NCCCCC(N)C(=O)O,train,2
[N-]=[N+]=NCCCNC(=O)CCCCC1SCC2NC(=O)NC21,train,13
[N-]=[N+]=NCc1cccc(C(=O)CC(=O)C(=O)O)c1,test,4
[N-]=[N+]=Nc1ccccc1COC(=O)NCCCCC(N)C(=O)O,train,9
[N-]=[NH+]Nc1ccc(CC(=N)C(=O)O)cc1,train,5
[O-][N+](=Nc1ccccc1)c1ccccc1,train,3
[O-][n+]1ccc(Cl)cc1,train,5
[O-][n+]1cccc(-c2nc3c(Cl)cccc3cc2C(Nc2ncnc3cccnc23)C(F)(F)F)c1,train,18
[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1,train,6
[O-][n+]1cccc(CO)c1,val,1
[O-][n+]1cccc2ccccc21,train,11
[O-][n+]1ccccc1SSc1cccc[n+]1[O-],train,2
[O-][n+]1ccccc1SSc1ccccn1,train,1
[O-]c1cc(-c2ccc3c(O)cc(O)cc3[o+]2)ccc1O,train,16
c1c(OCC2CCN(Cc3nc4c(s3)CCC4)CC2)nnc2c1CCC2,train,4
c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4,train,7
c1c[nH]cn1,train,6
c1cc(-c2cc(C3CCNCC3)[nH]n2)ccn1,train,1
c1cc(-c2ccncc2)ccn1,test,2
c1cc(-c2cnn3cc(-c4ccc(N5CCNCC5)cc4)cnc23)c2cccnc2c1,train,4
c1cc(-c2cnn3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc23)ccn1,train,9
c1cc(-c2nc3cc(-c4ccc5[nH]c(-c6ccncc6)nc5c4)ccc3[nH]2)ccn1,train,9
c1cc(-c2sc(-c3ccncc3)c(-c3ccncc3)c2-c2ccncc2)ccn1,train,7
c1cc(C2=NC(C3CCCCC3)CO2)nc(C2=NC(C3CCCCC3)CO2)c1,train,4
c1cc(C2=NCCN2)cc(-c2cc(-c3ccc(C4=NCCN4)cc3)no2)c1,train,1
c1cc(C2CCC3(CC2)OOC2(O3)C3CC4CC(C3)CC2C4)ccc1OCCN1CCOCC1,test,5
c1cc(CCCc2ccncc2)ccn1,train,3
c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,train,3
c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1,train,3
c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1,train,3
c1cc(NC2CCNCC2)nc(-c2cnc3ccccn23)c1,train,5
c1cc(NCc2ccc3c(c2)OCO3)cc(-c2nc3ccccc3[nH]2)c1,test,13
c1cc(Nc2cc(C3CC3)[nH]n2)nc(Nc2ccc3[nH]cnc3c2)n1,train,14
c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1,train,10
c1cc(OCCN2CCCCC2)cc(-c2[nH]nc3ccc(-c4nc[nH]n4)cc23)c1,train,9
c1cc2c(N3CCNCC3)nc(-c3ccnc(NC4CCCCC4)c3)cc2cn1,train,5
c1cc2c(c(N3CCNCC3)c1)OCCO2,train,5
c1cc2c(c3c1CC1c4cc5c(cc4CCN1C3)OCO5)OCO2,train,43
c1cc2c(cc1-c1noc(CC3CCN(C4CCC4)CC3)n1)OCO2,train,6
c1cc2c(cc1C1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2,train,179
c1cc2c(cc1OC1CCCCO1)nnc1cc(OC3CCCCO3)ccc12,train,4
c1cc2c(cc1OC1OCC3C(c4ccc5c(c4)OCO5)OCC13)OCO2,train,34
c1cc2c(s1)CCOC21CCN(Cc2ccc3c(c2)OCCO3)CC1,train,4
c1cc2c3c(c1)C1CCCC1CN3CCNC2,train,5
c1cc2c3c(cccc3c1)CC2,train,1
c1cc2nc(c1)CNC1CCCCC1NCCNC1CCCCC1NC2,train,9
c1cc2sc(NCC3(c4ccsc4)CCOCC3)nc2cn1,val,11
c1cc[nH]c1,train,1
c1ccc(-c2[nH]c3ccccc3c2C(c2ccccn2)N2CCCC2)cc1,train,1
c1ccc(-c2[nH]ncc2-c2ccnc3ccccc23)nc1,train,3
c1ccc(-c2cc(CCC3CCNCC3)c3ccccc3n2)cc1,train,5
c1ccc(-c2cc(N3CCCCC3)c3ccccc3n2)nc1,val,1
c1ccc(-c2cc(SCCN3CCOCC3)n3ncnc3n2)cc1,train,5
c1ccc(-c2cc3ccccc3[nH]2)cc1,train,1
c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,train,12
c1ccc(-c2ccc(CNCCNCc3ccc(-c4ccccn4)cc3)cc2)nc1,test,4
c1ccc(-c2ccc(CNc3nc(-c4ccccn4)nnc3-c3ccccc3)cc2)cc1,val,4
c1ccc(-c2cccc(-c3ccccn3)n2)nc1,train,3
c1ccc(-c2ccccc2)cc1,train,2
c1ccc(-c2ccccn2)cc1,train,1
c1ccc(-c2ccccn2)nc1,train,1
c1ccc(-c2cccnc2)cc1,test,8
c1ccc(-c2ccnc3c2ccc2c(-c4ccccc4)ccnc23)cc1,train,3
c1ccc(-c2ccncc2)cc1,train,2
c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCOCC5)cc4)cnc23)cc1,train,1
c1ccc(-c2csc(N3CCc4ccccc4C3)n2)cc1,train,2
c1ccc(-c2n[nH][n+](-c3ccccc3)n2)cc1,train,1
c1ccc(-c2nc(=NCCN3CCOCC3)sn2-c2ccccc2)cc1,train,5
c1ccc(-c2nc(NC3CCCCC3)cc(C3CC3)n2)nc1,train,1
c1ccc(-c2nc3c(c(-n4ccc5cnccc54)n2)CCC3)nc1,test,5
c1ccc(-c2nc3ccccc3[nH]2)cc1,train,24
c1ccc(-c2nc3nc4c(c(Nc5ccc6c(c5)OCO6)n3n2)CCCC4)cc1,train,8
c1ccc(-c2nccc3ccccc23)cc1,train,1
c1ccc(-c2nccc3ccccc23)nc1,test,1
c1ccc(-c2nccn2CCCNc2ncnc3ncccc23)cc1,train,12
c1ccc(-c2nn(-c3ccccc3)[n+](-c3ccccc3)n2)cc1,train,6
c1ccc(-c2nn3c(c2-c2ccnc4cc(OCCN5CCOCC5)ccc24)CCC3)nc1,train,2
c1ccc(-c2nn[nH]n2)c(Nc2cccc3c2CCCC3)c1,train,9
c1ccc(-c2nn[nH]n2)cc1,train,10
c1ccc(-c2nnc3sc(Cc4ccc5c(c4)CCCC5)nn23)nc1,train,5
c1ccc(-c2noc(Cc3nc(-c4cccs4)cs3)n2)cc1,train,5
c1ccc(-c2oc3ncnc(NCC4CCCO4)c3c2-c2ccccc2)cc1,train,6
c1ccc(-n2c3ccccc3c3ccccc32)cc1,train,1
c1ccc(-n2nnnc2Oc2cccc(CNC3CCCCCC3)c2)cc1,train,5
c1ccc(-n2nnnc2SCCNCc2ccc(OCc3cccs3)cc2)cc1,train,3
c1ccc(C(=NN=C2N=Nc3ccccc32)c2ccccc2)cc1,test,5
c1ccc(C(OC2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1,train,11
c1ccc(C2(N3CCCCC3)CCCCC2)cc1,train,19
c1ccc(C2=NCCN2)cc1,train,15
c1ccc(C2=NCCO2)cc1,train,1
c1ccc(C2=Nn3c(CN4CCc5ccccc54)nnc3SC2)cc1,train,3
c1ccc(C2CC2)c(OCC2=NCCN2)c1,train,4
c1ccc(C2CC2NC2CCNCC2)cc1,train,6
c1ccc(C2CN3CCSC3=N2)cc1,train,44
c1ccc(C2COC(C3(C4=NC(c5ccccc5)CO4)CCCC3)=N2)cc1,train,5
c1ccc(C2N=C(c3ccc4cccnc4n3)OC2c2ccccc2)cc1,train,4
c1ccc(C2OCCNCc3ccccc32)cc1,train,2
c1ccc(CC2=NCCN2)cc1,val,22
c1ccc(CC2CN(c3nccc(Oc4ccc(-n5ccnc5)cc4)n3)CCN2)cc1,train,1
c1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1,train,3
c1ccc(CCCc2ccccn2)cc1,test,5
c1ccc(CCCc2ccncc2)cc1,train,6
c1ccc(CCN2CCC(Nc3ccccc3)CC2)cc1,train,1
c1ccc(CCc2nc3nccc(-c4ccc5c(c4)OCCCO5)n3n2)cc1,train,6
c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,train,7
c1ccc(CN(CCN(Cc2ccccn2)Cc2ccccn2)Cc2ccccn2)nc1,train,13
c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1,train,9
c1ccc(CN2CCC(Nc3ccccc3)CC2)cc1,train,1
c1ccc(CN2CCCC(Nc3ncnc4c3CCC4)C2)nc1,val,5
c1ccc(CN2CCCCC23CCNC3)cc1,train,4
c1ccc(CN2CCN(c3nc(N4CCOCC4)c4nccnc4n3)CC2)cc1,train,5
c1ccc(CN2CCNCC2)cc1,val,11
c1ccc(CNCc2ccc(CN3CCCNCCNCCCNCC3)cc2)nc1,train,5
c1ccc(CNCc2ccccc2)cc1,train,22
c1ccc(CNc2nc(-c3ccc4nsnc4c3)cs2)cc1,train,4
c1ccc(CNc2nc(N3CCN(Cc4ccccc4)CC3)nc3nccnc23)cc1,train,5
c1ccc(CNc2nc(N3CCOc4ccccc43)nc3c2CCCC3)cc1,train,4
c1ccc(CNc2nc(NCc3ccccc3)c3ccccc3n2)cc1,train,9
c1ccc(CNc2ncnc3[nH]cnc23)cc1,val,24
c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1,train,4
c1ccc(COCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,train,13
c1ccc(COc2ccc3ccccc3c2)cc1,test,4
c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,train,17
c1ccc(Cc2nc3ccccc3[nH]2)cc1,train,7
c1ccc(Cc2nn[nH]n2)c(COc2ccc(OCc3ccc4ccccc4n3)cc2)c1,train,9
c1ccc(Cn2c(-c3ccc(OCC(C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1,train,9
c1ccc(Cn2c(CSc3nnnn3C3CCCCC3)nc3ccccc32)cc1,val,6
c1ccc(Cn2c(NCc3ccco3)nc3ccccc32)cc1,test,6
c1ccc(Cn2c(Sc3ncnc4c3sc3ncccc34)nnc2-c2ccncc2)cc1,train,2
c1ccc(Cn2cc(CN(Cc3cn(Cc4ccccc4)nn3)Cc3cn(Cc4ccccc4)nn3)nn2)cc1,train,12
c1ccc(Cn2ccnc2)cc1,train,3
c1ccc(Cn2nnc3c(Sc4nc5ccccc5o4)ncnc32)cc1,train,2
c1ccc(Cn2nnnc2SCc2nc3ccccc3[nH]2)cc1,train,6
c1ccc(N2CC3CCN(c4cnc5ccccc5n4)C3C2)nc1,train,4
c1ccc(N2CC3CN(c4ncnc5[nH]cnc45)CC3C2)cc1,train,8
c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1,train,5
c1ccc(N2CCN(c3nc(N4CCOCC4)c4nccnc4n3)CC2)cc1,train,5
c1ccc(N=C(Nc2ccccc2)Nc2ccccc2)cc1,train,7
c1ccc(N=Nc2ccccc2)cc1,test,15
c1ccc(N=c2scc(-c3ccccc3)n2Cc2cccnc2)cc1,train,5
c1ccc(NC2CCNCC2)cc1,test,1
c1ccc(NCC2CCCN2)cc1,val,2
c1ccc(NCc2ccc(CNc3ccccn3)cc2)nc1,train,6
c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1,train,17
c1ccc(Nc2ccc3ccccc3c2)cc1,val,8
c1ccc(Nc2cccc3ccccc23)cc1,val,23
c1ccc(Nc2ccccc2)cc1,val,13
c1ccc(Nc2nc(Cc3ccsc3)cs2)nc1,train,5
c1ccc(Oc2ccc(-c3cc(C4CCOCC4)[nH]n3)cc2)cc1,train,1
c1ccc(Oc2ccc(-c3cc(CN4CCOCC4)[nH]n3)cc2)cc1,train,1
c1ccc(Oc2ccc(-c3cc(N4CCNCC4)[nH]n3)cc2)cc1,train,1
c1ccc(Oc2ccc(-c3cc(N4CCOCC4)[nH]n3)cc2)cc1,val,1
c1ccc(Oc2ccc(-c3cncc(-c4ccc5[nH]ccc5c4)n3)cc2)cc1,train,1
c1ccc(Oc2cccc(CN3CC(Cn4cncn4)C3)c2)nc1,train,5
c1ccc(Oc2nc(NC3CCCCC3)c3[nH]cnc3n2)cc1,train,12
c1ccc(P(=N[P+](c2ccccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)cc1,train,8
c1ccc(SSc2ccccn2)nc1,train,1
c1ccc(Sc2cncc3ccccc23)cc1,train,1
c1ccc([P+](CCC2OCCCO2)(c2ccccc2)c2ccccc2)cc1,test,14
c1ccc([P+](Cc2ccccn2)(c2ccccc2)c2ccccc2)cc1,train,16
c1ccc([P+](c2ccccc2)(c2ccccc2)C2CC2)cc1,train,13
c1ccc([P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,train,13
c1ccc([S+](c2ccccc2)C2CC2)cc1,train,16
c1ccc2[nH]c(-c3cscn3)nc2c1,train,52
c1ccc2[nH]c(C3CCCN3)cc2c1,val,7
c1ccc2[nH]c(CN(Cc3nc4ccccc4[nH]3)Cc3nc4ccccc4[nH]3)nc2c1,train,12
c1ccc2[nH]c(SCc3cn4ccsc4n3)nc2c1,test,8
c1ccc2[nH]ccc2c1,train,43
c1ccc2[nH]cnc2c1,train,15
c1ccc2[nH]ncc2c1,train,9
c1ccc2[nH]nnc2c1,train,52
c1ccc2c(-c3cnco3)c[nH]c2c1,train,1
c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1,train,7
c1ccc2c(-c3nccc4ccccc34)nccc2c1,train,1
c1ccc2c(-c3nccs3)c[nH]c2c1,train,11
c1ccc2c(-c3nn4c(C5CCCCC5)nnc4s3)c[nH]c2c1,train,9
c1ccc2c(-c3nnc(C4CC4)o3)nnc(NC3CCCCC3)c2c1,train,12
c1ccc2c(CC3=NCCN3)cccc2c1,train,10
c1ccc2c(CCNCc3ccc4c(c3)OCCO4)c[nH]c2c1,test,5
c1ccc2c(CCNc3ccc(Nc4ccncc4)cc3)c[nH]c2c1,val,10
c1ccc2c(CCc3ccncc3)c[nH]c2c1,val,2
c1ccc2c(CSc3ncnc4[nH]cnc34)cccc2c1,train,7
c1ccc2c(Cc3c[nH]c4ccccc34)c[nH]c2c1,train,9
c1ccc2c(NC3CCCC3)nc(N3CCNCC3)nc2c1,train,2
c1ccc2c(Oc3nc(Nc4ccc(N5CCOCC5)cc4)c4ncn(C5CCCCC5)c4n3)cccc2c1,train,5
c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,train,1
c1ccc2c(c1)-c1nccc3ccnc-2c13,train,2
c1ccc2c(c1)C(=NNc1nncc3ccccc13)c1ccccc1-2,train,5
c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4,val,2
c1ccc2c(c1)CC1OC(C3(C4=NC5c6ccccc6CC5O4)CC3)=NC21,train,5
c1ccc2c(c1)CCCC2C1=NCCN1,val,9
c1ccc2c(c1)CCCC2Nc1nc2ccccc2[nH]1,train,10
c1ccc2c(c1)CCN2,train,1
c1ccc2c(c1)CN(CC1CC1)CC1(CCN(Cc3c[nH]c4cnccc34)CC1)O2,train,1
c1ccc2c(c1)CN1CCCC1=N2,train,10
c1ccc2c(c1)Cc1c(Nc3ccc4c(c3)OCCO4)n[nH]c1-2,train,1
c1ccc2c(c1)Cc1ccccc1-2,train,2
c1ccc2c(c1)Cc1ccccc1N1CCNCC21,val,18
c1ccc2c(c1)N=C(N1CCNCC1)c1ccccc1N2,train,5
c1ccc2c(c1)NC13CCC4(CCCN5CCC21C54)CC3,train,3
c1ccc2c(c1)Nc1ccccc1S2,train,14
c1ccc2c(c1)OCC(C1=NCCN1)O2,train,2
c1ccc2c(c1)OCC(CN1CCCCC1)O2,test,5
c1ccc2c(c1)OCC(c1nn3c(C4COc5ccccc5O4)nnc3s1)O2,train,10
c1ccc2c(c1)Sc1ccccc1N2CC1CN2CCC1CC2,train,5
c1ccc2c(c1)[I+]c1ccccc1-2,val,4
c1ccc2c(c1)[n-]c1c2cc[n+]2cc3c(cc12)CCCC3,val,2
c1ccc2c(c1)[nH]c1ccccc12,train,3
c1ccc2c(c1)[nH]c1ccncc12,train,5
c1ccc2c(c1)[nH]c1cnccc12,val,42
c1ccc2c(c1)[nH]c1ncccc12,train,5
c1ccc2c(c1)[nH]c1nnc(SCCSc3nnc4[nH]c5ccccc5n34)n12,train,9
c1ccc2c(c1)ccc1c3ccccc3ccc21,train,2
c1ccc2c(c1)ccc1cc[nH]c12,train,6
c1ccc2c(c1)ccc1nc3c(ccc4ccccc43)cc12,train,1
c1ccc2c(c1)ccc1nc3ccc4ccccc4c3cc12,train,1
c1ccc2c(c1)ccc1ncccc12,train,2
c1ccc2c(c1)ccn2C1CCNCC1,train,4
c1ccc2c(c1)cnc1ccccc12,train,13
c1ccc2c(c1)sc1ccccc12,train,2
c1ccc2c3c([nH]c2c1)CNCC3,train,4
c1ccc2c3ccn4cc5c(cc4c-3nc2c1)CCCC5,val,13
c1ccc2cc(C34CNCC3C4)ccc2c1,train,5
c1ccc2cc(CN3CCN(c4ccncn4)CC3)ccc2c1,train,4
c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1,train,4
c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12,train,1
c1ccc2cc3c(ccc4ccccc43)cc2c1,train,2
c1ccc2cc3ncccc3cc2c1,train,1
c1ccc2cccc-2cc1,train,1
c1ccc2ccccc2c1,val,1
c1ccc2cnccc2c1,train,12
c1ccc2nc(-c3ccc4c(c3)OCO4)ccc2c1,test,1
c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1,train,1
c1ccc2nc3c(ccc4ccccc43)cc2c1,train,1
c1ccc2nc3ccc4ccccc4c3cc2c1,train,2
c1ccc2nc3ccccc3cc2c1,train,17
c1ccc2nc3ccccc3nc2c1,train,12
c1ccc2ncccc2c1,train,20
c1ccc2nccnc2c1,train,7
c1ccc2oc(-c3nnc4sc(CN5CCCCCC5)nn34)cc2c1,train,5
c1ccc2sc(C3CCCNC3)nc2c1,train,16
c1ccc2sc(N3CCOCC3)nc2c1,train,21
c1ccc2sc(NC3CCCCC3)nc2c1,train,24
c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1,train,3
c1ccc2sc(SN3CCOCC3)nc2c1,train,13
c1ccc2sc(SSN3CCOCC3)nc2c1,train,19
c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,train,1
c1ccc2scnc2c1,train,10
c1ccncc1,train,5
c1cn(Cc2cc(Cn3ccnc3)cc(Cn3ccnc3)c2)cn1,val,5
c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,train,3
c1cnc(N2CCOCC2)c(CN2CCC(c3cnccn3)C2)c1,train,5
c1cnc(NCc2ccc(CNc3ncccn3)cc2)nc1,train,4
c1cnc2c(-c3nccc4c3[nH]c3ccccc34)cccc2c1,train,1
c1cnc2c(CN3CCCC(Cn4nccn4)C3)ccnc2n1,train,4
c1cnc2c(N3CCCCC3)nc(NCc3ccc4c(c3)OCO4)nc2n1,train,4
c1cnc2c(c1)cc1ccc3cccc4ccc2c1c34,test,1
c1cnc2c(c1)ccc1cccnc12,train,25
c1cnc2cc3c(cc2n1)C1CNCC3C1,train,17
c1cnc2ccc3ncccc3c2c1,train,1
c1cnc2oc(Nc3ccc(Nc4nc5cccnc5o4)cc3)nc2c1,train,4
c1cncc(-c2c[nH]nn2)c1,train,9
c1cncc(-c2ccc(SCc3cn4ccccc4n3)nn2)c1,train,5
c1cncc(-c2nc3cc(NCc4cccs4)ccc3o2)c1,train,5
c1cncc(-c2nc3ccccc3[nH]2)c1,train,28
c1cncc(-c2nnc(C3CCN(CC4CC4)C3)o2)c1,train,1
c1cncc(C2=NCCC2)c1,train,14
c1cncc(C2CCCCN2)c1,train,30
c1cncc(C2CCCCN2CN2CCCCC2c2cccnc2)c1,test,24
c1cncc(C2CCCN2)c1,train,17
c1cncc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc6[nH]ccc6c5)nc43)CC2)c1,train,5
c1cncc(NCc2ccc(-c3cc4ccncc4cc3OC3CCNCC3)s2)c1,train,1
c1cncnc1,train,1
c1cnn(-c2cc(N3CCN(c4ccc5nncn5n4)CC3)ncn2)c1,train,5
c1coc(-c2nc3ccccc3[nH]2)c1,val,12
c1coc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1,train,4
c1coc(CNc2nc(N3CCCCC3)nc3ccccc23)c1,train,1
c1coc(CNc2ncnc3[nH]cnc23)c1,train,120
c1coc(Cn2cccc2)c1,train,2
c1coc(Cn2ccnc2SCc2[nH]nc3c2CCCC3)c1,train,5
c1csc(-c2cnc3sc(NCC4CCOCC4)nn23)c1,train,1
c1csc(C2=NN=C(N3CCNCC3)SC2)c1,train,4
c1cscn1,test,1
c1nc(NC2CCC(N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1,val,4
c1nc(NC2CCC2)c2c3c(sc2n1)CCCC3,test,5
c1nc(SCc2ccc3c(c2)OCO3)c2c3c(sc2n1)CCCC3,train,3
c1nc2c(NC3CCCCC3)nc(Nc3ccc(N4CCOCC4)cc3)nc2[nH]1,train,7
c1nc[nH]n1,train,5
c1ncc2[nH]cnc2n1,train,60
c1nn(C2CCOCC2)cc1Nc1ncc2nnn(-c3ccc4c[nH]nc4c3)c2n1,train,10
c1nnc(N2CCCCC2)c2c1Sc1c(cnnc1N1CCCCC1)S2,train,2