test_dataset_smiles.csv

SMILES
CC(O)CN
O=Cc1ccccc1
CC(=O)C(C)=O
CC(=O)C=O
O=C(O)C(=O)CO
O=C(O)CCC(=O)O
CN(C)C
O=C(O)c1ccc(O)cc1O
O=C(c1ccccc1)c1ccccc1
CCC(C)(C)O
CCC(C)(O)CC
CC1=CCC2CC1C2(C)C
COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-]
CNc1ccccc1C(=O)OC
O=Cc1ccccc1O
Cc1cccc2ccccc12
COc1cccc(OC)c1O
Cc1ccc2ncccc2c1
COc1ccc2ccccc2c1
CCOC(=O)c1ccccc1
CCCOC(=O)c1ccc(O)cc1
Cc1nc2ccccc2o1
CCOC(=O)C(C)C
O=Cc1cccs1
O=C(O)C1CCCCC1
CCOC(=O)Cc1ccccc1
CC(C)C(=O)OCCc1ccccc1
CCOC(=O)CC(=O)OCC
C=C(C)CCCC(C)CCOC(=O)CC
CCCCCCCC(=O)OCC
OC1CCCCC1
CC1CCCCN1
CCCOC(C)=O
CC(=O)OCC(C)C
CCCCCCCCCCO
CCCCCCCCCCCCCCCC(=O)OC
C=CC(C)(C)O
COc1ccc(C=O)cc1OC
O=C1CCCC1
CC(=O)c1ccc(C)cc1
CC(=O)OCc1ccccc1
CCCCCCCCCCCC(=O)OCc1ccccc1
CC(C)CC(=O)OCCc1ccccc1
CC(=O)C=C(C)C
CCCCCCCCCO
CC1CCCCCCCCCCCCC(=O)C1
CCCCCC(C)O
CN=C=S
CC1=CCC(=C(C)C)CC1
CC1CCC(=O)CC1
CCCOC(=O)c1ccco1
CC(C)(O)c1ccccc1
Cc1ccc(C=O)o1
CCCCCC(=O)OCCC
Cc1cscn1
CCCCCCCC1CCCC(=O)O1
CC(=O)OCC=C(C)C
CC(=O)c1ccco1
C=CC(=O)CCC
CCCCCCCCCC(C)O
CCCSSC
CCCCCCOC(=O)C(C)C
COc1cc(C(C)=O)cc(OC)c1O
CCCC(=O)C(C)=O
O=C1CCC2CCCCC2O1
OCCC1CCCCC1
CCCC(C)O
C=CCOC(=O)COc1ccccc1
CCOc1ccc(C=O)cc1
C=CCc1ccc(OC(=O)Cc2ccccc2)c(OC)c1
CCCCCCCCCCCCC=O
C=CCCCCCCCCO
CC1(C)CCCC2(C)OC(=O)C=C12
CCCCOC(=O)Cc1ccccc1
COc1cc(CCC(C)=O)ccc1O
CCOC(=O)CCC(=O)OCC
CC1NCCS1
C=C(C)C1CCC(C)CC1=O
CCCCCCCC(=O)Oc1ccc(C)cc1
CC(C)COC(=O)Cc1ccccc1
CC(C)=CCCC(C)C=O
CCCCCCCCOC(=O)CCC
CCC(=O)OCCCc1ccccc1
CC1(C)C2CCC1(C)C(O)C2
CC12CCCC(O)(C1)C1CC(C)(C)C1CC2
C=Cc1ccccc1OC
CCCCCCCC(=O)OCCCCC
CC(C)=CC1CC(C)=CCO1
CCCCCCCCOC(=O)CCCCCCC
CCCSC(C)=O
COC1=C(C)OC(C)C1=O
CCCCCCCOC(=O)CCCCCCC
CCCOC(C)OCCc1ccccc1
C=CCOC(=O)CCCCCCCC
CCCCCCCC(OC)OC
COCc1ccco1
Cc1ccc(C=O)s1
Cc1cccc2nccnc12
CC(C)Cc1cccnc1
CCOc1nccs1
CCc1nccnc1C(C)=O
CC(C)=C1CCC2(C)OC2C1=O
CC1=CCCC(C)(C)C12CCC(C)O2
C=CCSC(=O)CC
CSCCCC=O
CSSCc1ccco1
Cc1occc1SC(C(=O)CC(C)C)C(C)C
CCC(O)C(C)=O
CCCCCCCCCCCC(=O)OCCCCC
CCC1CCC(CC)O1
CC1CCC2C(C)(C)C3CC12CCC3(C)O
C=C(CCC=C(C)C)C1CC=C(C)CC1
CCCCCC(=O)CCCC(=O)O
COC(=O)CCC(C)=O
CCOC(OCC)c1ccccc1
CCOc1ccc(C)cc1
CCCCCC(OC)OC
CCC=C(C)C(=O)OCC
CCc1ccc(C)o1
CSCCCCN=C=S
CCCCCC(C)OC(C)=O
CC(=O)OC1CCCCCCCCCCC1
C=C(C)CCCC(C)CCO
Sc1ccsc1
CCCC(=O)Oc1ccc(C)cc1
CCC1(C)CC(=O)C(C)=C(C)C1C
CC(C)CC1OCC(C)O1
CCCCCCc1cccs1
CCCC(CC(=O)OCC)OC(C)=O
CC1(S)CCC2CC1C2(C)C
COc1cc(C=O)cc(-c2cc(C=O)cc(OC)c2O)c1O
CC1CC(C)(C)OC(Cc2ccccc2)O1
CC(=O)CCCC(C)CCCC(C)C
CC1=CCC(C)C(C=O)C1
O=C(c1ccccc1)C(O)O
O=C(OC1CCCCC1)c1ccccc1O
CCCCCCCCCC(OCC)OCC
CCOC(=O)C(C)(O)CC
CCCCCC(=O)OCC(C)CC
CC1COC(C)O1
CCOCc1cnccn1
CC(C)(C)C(=O)OCCc1ccccc1
CCC(=O)OC(C)(C)Cc1ccccc1
CCCC(=O)Oc1c(C)occc1=O
CCCCCCC1OC(=O)CC1C
CC(=O)Sc1ccoc1C
CCOc1cc(C2OCC(C)O2)ccc1O
CC(C)=CCCC(C)CCOC(=O)c1ccccc1N
CCCCC(C)OC(C)=O
CCOC(=O)CCC(C)C
CC(C)=CC(=O)SC(C)C
CCCC(=O)C(=O)CCC
CC(C)=CCS
CCC1(O)C2(C)CCCC1(C)CC2
CSCCCCCCN=C=S
CC(C)=CCOC(=O)C=C(C)C
C=C(C)CCCC(C)CO
C=CC(O)CCCCCCC
CC(C)=CCOC(=O)C(C)C
CCCCCC(OCCCC)OCCCC
CC1COC(C(C)c2ccccc2)O1
CCCCCC(=O)CC
CC(CCO)CCCC(C)(C)O
CCCC=CC(=O)OCC
CCC(C)C(=O)OCCc1ccccc1
CCCCCCCCOC(=O)CCCCCC
CCCCSSCCC
CCCOC(=O)C(C)=O
Cc1occc1SSCc1ccco1
C=C(C)c1ccnc(C(C)=O)c1
CCC(=O)C(C)S
CC(S)C(C)S
O=CC=Cc1ccccc1
CC(C)=CCCC(C)=CC=O
CCCC(CC=O)SC
CCCC(=O)OCSC
CC1C=CCCC1(C)C=O
Cc1occc(=O)c1OC(=O)C(C)C
CCc1ccccc1S
CC(C)CCOC(=O)C=Cc1ccccc1
C=CC(C)=CCC=C(C)CCC=C(C)C
C=CC(C)=CCC=C(C)C
CCCC=CC(=O)O
CC=C(C)C=O
CCCCCC=CCCC(=O)OC
CCCC=CCOC(=O)CCC
C=CCC=CCCC(=O)OCC
CCCC=CCOC=O
COc1ccc(C=C(C)C=O)cc1
CCC(=O)OCC=Cc1ccccc1
CC(C)C(=O)OCC=Cc1ccccc1
CCC=CCCCCCO
CCCCCCCCCCC=CCO
CCCC=CC(OCC)OCC
CCC=CCC=CCCO
CC(C)=CCCC(C)=CC(C)O
C=CC(C)(O)CCC=C(C)CCC=C(C)CCC=C(C)C
COC(=O)C=C(C)CCC=C(C)C
CC=CC(=O)C1C(C)=CCCC1(C)C
CC(=O)C=CC1=C(C)CCC(C)C1(C)C
CC=Cc1ccc(OC=O)c(OC)c1
C=CC(C)=CCCC(C)(C)OC(C)=O
CCC(=O)C1=NCCS1
CC(S)C(C)CO
CC1=CCC(C(C)(C)OC(=O)C=Cc2ccccc2)CC1
CCCCCCC=CC=CCO
CC=CC(=O)C1CCC(C)(C)C=C1C
CCCCCCCCCC=CCOC(C)=O
CC(C)C(C=O)c1ccccc1
CC(C)=CCCC(C)CC(C)(C)O
CCOC(=O)SCc1ccco1
CCCSSCc1ccco1
CSCC(C=O)=CCC(C)C
C=CCOC(=O)CC1CCCCC1
CC(C)CC1NC(CC(C)C)SC(CC(C)C)S1
C=CC=CC=CC=CCCC
CSCSSc1ccoc1C
CCCCCC(OCC)OCCC
Oc1ccccc1O
CC(O)CC(=O)O
CCOC(=O)C(=O)OCC
C=C(C)C1CC=C(C)C(OC(=O)CC)C1
CC(=O)Cc1ccccc1
CCC(=O)CC(C)CC
C=CCCCCCC
CCC(=O)OC(C)c1ccccc1
Cc1nc2ccccc2s1
CCOC(=O)CCCCC(=O)OCC
COc1cccc(C=O)c1O
CCCCCCCCCCCCCCCCC(=O)O
CCCCc1cccnc1
O=C1CCCCO1
CC1C=CC(=O)O1
CC(C)CCCCO
CCCCCC(=O)CCCCC
CCC(=O)COC(C)=O
OC1CCCCCCCCCCC1
C=CCCCCC(C)=O
C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1
CCCOC(C)OCC
CC(=O)OCC1=CCC2CC1C2(C)C
O=C1CCCC=C1O
CC(=O)OC1C2(C)CCC(C2)C1(C)C
CCC(C=O)c1ccc(C)o1
CC1=C(CCC(C)O)C(C)(C)CC=C1
CCOC(=O)C(O)C(O)C(=O)OCC
CC1COC(C)(C)O1
CC(=O)Oc1cc(C)ccc1C(C)C
CC(C)OC(=O)c1cccnc1
CC(C)CCOC(=O)CCC(=O)OCCC(C)C
CCC(=O)S
CCOC(OCC)c1ccc(C)cc1
CCCCCCCCCCOC(=O)C(C)C
COc1cccc(CO)c1OC
CCOC(OCC)C(C)c1ccccc1
CSC(C)CC(=O)O
CCC(=O)OC(C)(C)C
CC(=O)CCC(=O)OC(C)C
C=CC1(C)CCC(C(C)C)=CC1C(=C)C
CCCCC(CC)COC(=O)CCS
CC(C)CC(O)C(=O)O
CCCC(C)CC(=O)O
C=CCSCC(N)C(=O)O
CC(=O)C1CCCC1=O
CCCCCCCCCCCC(=O)OCC(C)C
COC(CC(C)CCC=C(C)C)OC
CCCCCCC1C=CC(=O)O1
C=CCOC(=O)COCC(C)CC
C=CC1(C)CCC(COC(C)=O)C(C)(C)C1C(=C)C
CC1=NC(C)SC1
CCCCCCCCC(=O)OC(C)C
Cc1cncs1
CCCCCCCCCCCCCC=CC(=O)O
O=COCCC1CCCCC1
CCCCOC(=O)C(C)OC(C)=O
CC(C=O)Cc1ccc(C(C)(C)C)cc1
CCCC(=O)OC1CC2CCC1(C)C2(C)C
CCCCC(C(=O)OCC)c1ccccc1
CCc1csc(C)n1
CC(C)COC(=O)C(C)(C)C
CCCCCOC(=O)CC(=O)OCCCCC
CCC(=O)OC1CCCCCCCCCCC1
CCCCCCOC(=O)CCC(C)C
Cc1ccccc1OC(=O)Cc1ccccc1
CCC(C)C(=O)C(=O)OC
CCCCC(O)CS
CCOC(OCC)C(C)CC
CC(=O)C1NCCS1
C=CCOC(=O)C(C)CC
C=CC(C)(C)OC(C)=O
CCCC(=O)OC(C)(OC(=O)CCC)C(C)=O
CC1=CC(=O)CC(C)(C)C1(O)C=CC(C)O
CCCCCCCCCCC=CC(=O)O
CCC=C(C)C=O
CC=CSSCCC
CC1=CC(=O)CC(C)(C)C12CCC(C)O2
O=COCC=Cc1ccccc1
CCCCCOC(=O)C=Cc1ccccc1
CCCCC=CC(C)O
CCCCCC=CC=CC(=O)OCCC
CCC=CCC1C(=O)CCC1CC(=O)OC
CCC=CC(=O)OCC
CC=CC=CC(=O)OCCCC
O=C(Cc1ccccc1)OCC=Cc1ccccc1
COC(C=Cc1ccccc1)OC
CCC=CCCOC(C)OCC
CCCCCC(=Cc1ccccc1)C(OCC)OCC
CCc1ccsc1CC
CCCC=CCCCCCCC=O
CC=C(C)COC(C)=O
CCC=CCCOC(=O)OC
CC=C(C=O)CCCC
CCCCC(CC)CCC(=O)O
CCCCC(C)C(=O)O
C=CCSSSSSSCC=C
O=CCC1CCOC1=O
CCCCNc1ccccc1C(=O)OC
CC(=CC=O)CCC1CC1(C)C
CCCOC(CC(C)C)OCCC
CCOC(OC)c1ccccc1
CCOC(=O)C(S)CC
CCOC(=O)c1ccccc1CO
COC(=O)C1OC1c1ccc(C)cc1
CCCCOC(=O)C(C)S
CCCCCCOC(=O)CCC(C)=O
CC(C)(OC=O)c1ccccc1
CC(=O)OCCCCS
CCOC(=O)C(C)CS
Cc1cccc2c1C(C)C(=O)O2
CC1(C)CCOCS1
CCC(O)C(=O)OC1CC(C)CCC1C(C)C
CCCCc1sc(C)nc1C
CCCOC(C)OCCC(C)C
CCCC=CC(=O)OC=CCCCC
CCC1SC(C(C)CC)N=C1C
CCCCOC(C)OCC(C)CC
CC(=O)OCCCC(C)c1ccccc1
CCCCCOC(C)OCCCC
CC(C)CC(=O)OCCC1CCCCC1
CCCCCCCCC(OC(C)=O)C(=O)OCC
CCCCCCOC(C)OCCCC
CCOC(OCC(C)C)C(C)C
CCCCCCOC(CCCCC)OCCCC
CCCCCCCC=COC(=O)CCC
CC(C)C(=O)C(=O)O
CC(C)CC(=O)C(=O)O
O=C(O)c1ccc(O)c(O)c1
O=c1ccc2ccccc2o1
O=C(O)CCCC(=O)O
NCC(=O)O
NC(Cc1ccc(O)c(O)c1)C(=O)O
CCCc1ccc2c(c1)OCO2
CCCC(O)C(CC)CO
COC
COC(=O)c1ccccc1C(=O)OC
Cc1ccc2c(c1)C(C(C)C)CCC2C
CC(C)C1=CC(=O)C(C)CC1
CC1=CCCCC1
C=CCC(C)O
CCCCC(C)(C)CO
C=CC(C)CCC=C(C)C
C=C(C)C1CCC2(C)CCCC(=C)C2C1
Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
COC(=O)c1ccccc1C
CCCC(=O)C(CC)Sc1ccoc1C
COC1(C)CCC23CC1C(C)(C)C2CCC3C
N#CC(=C1CCCCC1)c1ccccc1
CC(C)Cc1ccnc2ccccc12
CC(C)c1cccc(CC=O)c1
N#CC=Cc1ccccc1
CCOc1cc(C)ccc1O
CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
CCCC(=O)c1cccs1
CC(C)=CCCC(C)=CCOC(Cc1ccccc1)OCC=C(C)CCC=C(C)C
COC(=O)c1ccccc1N=Cc1ccc(OC)cc1
CCCC1CC(C(=O)OCC)=C(C)O1
CC(C)c1cccc(C(C)CC=O)c1
Cc1ccccc1CCO
CC(C)C1CCC(C)(O)CC1
CC1=C(O)C(=O)CC1C
COC(=O)c1cc(C)ccc1O
C=C(C=O)C(C)CCC=C(C)C
CC1OC(C)(O)C(C)OC1(C)O
C=C1CCC(C(C)C)C2C=C(C)CCC12
CC(C)=CCCC(C)C1C=CC(C)=CC1
CSCCCCC#N
CC(=CC=O)CCC=C(C)CC(C)C
CC(O)Cc1ccccc1
O=C(Cc1ccccc1)OCc1ccco1
CC(=O)OCC(OC(C)=O)c1ccccc1
CC1CC(C)(C)OC(c2ccccc2)O1
OCC1CC2C3CCC(C3)C2C1
COC(=O)c1ccccc1N=CC(C)Cc1ccc(C(C)C)cc1
CC1C2CC(CC2C2CCCC(O)C2)C1(C)C
CCC(C)c1ccc2ncccc2c1
CC(C)=CCCC1=CCCC(C)(C=O)C1
Cc1ccc(OCC=O)cc1
CCOC(OCC)C1CC2CC1C1C=CCC21
CC(=O)OCC1CC(C)=CC(C)C1
CC1(C)CCC2OC23C(C)(C)C2CCC13C2
CC(C)C1OCC(C)(C)C(C(C)C)O1
CC(=O)OC(C)C(C)CC1C(C)CCCC1(C)C
CCOC(=O)C(=O)OCCC(C)CCC=C(C)C
CC(=O)OC1=CCC2C3CCC(C3)C12
COC(CC(C)CCCC(C)C)OC
CC1=CC(C)C(CO)C(C)C1
C=CCOC(=O)CCCC(C)(C)CC
CCC1=C(C)C(=O)CC(C)C1CC
CC1CC(CC2C3CCC(C3)C2(C)C)CCC1=O
CC(C)C1CCC(C(C)O)CC1
COC(=O)C1C(C)=CCCC1(C)C
CC(C)(C)c1cnccn1
CC(N)C(=O)NC(CCC(N)=O)C(=O)O
CC1=CC=CC(C)(C)CC1=O
CC=CCC(=O)OCCCC
CCC#CCCCCC
CCc1ccc(CC(C)(C)C#N)cc1
CCC(O)COC1CCCCC1C(C)(C)C
COC(=O)C1OC1(C)C1CC2C=CC1C2
C1CCCCCC2COCC2CCCC1
CC1CCC2(CCC(=O)O2)CC1
CC1=CCC(C(C)CC2CCCC2=O)CC1
CCCCCCCC1(C)OCC(C)O1
CCOC(=O)C(C)C(C)OC(C)=O
CC1=CCC(C(C)C=O)CC1
CCCCCCCCCOC(=O)CCCCCCCC
CC1CCSS1
CC1=C(S)CCO1
CCCCCC1CCOC(CCCCC)O1
Cc1ncc(CC(C)C)nc1C
COc1ncc(CC(C)C)nc1C
CC1=CCC(C(C)C)c2cc(C)ccc21
CC1NC(C(C)C)SC(C)S1
CCOC(=O)C1(CC)OC1(C)c1ccccc1
CC1=CC2OCC(C)C2CC1
COc1nc(C)cnc1C
C=CCc1ccc(OC)c(O)c1
O=C(C=Cc1ccccc1)c1ccccc1
CCCC(CCOC(C)=O)SC(C)=O
Cc1scnc1CCOC(=O)C(C)C
COC(=O)c1ccccc1NC=C1CCC(C)=CC1C
CCCCCCc1ccc(C=CC(OC)OC)cc1
CC1CCC(C(C)C)C(OCC(O)CO)C1
CCOC(=O)CC(=CC(=O)[O-])C(=O)[O-]
CC(=O)[O-].CC1=C(S)CCO1
CC(=O)OCCC(C)(C)S
CC=C(C)C(=O)OCC(C)CC
CC1(O)CCC2CC1C2(C)C
CC1=C(O)C(=O)CC1(C)C
CC1=CC2C(=CC1O)C(C)CCC2C(C)C
C=CC1(C)OC(C)(C)CCC1O
CC(=O)OCC(=CCC(C)C)C(C)C
CC1=CCCC2(C)OC2CCC(C)=CCC1
CC=CC(=O)OC(C)C1CCCCC1
CC(C=O)=CCC1C(C)=CCCC1(C)C
CCC=CCCC=CC#N
CC(=O)C1CCC(C)=CCCC(C)=CCC=C1C
CCCCCCC=CC#N
C=C(C)CCCC(C)=CCC(C)C=O
CC1(C)CC=CCCC=CCCC2OC21C
COC1OC(C(=O)O)C(OC2OC(C(=O)O)C(OC)C(O)C2O)C(O)C1O
CC1(CO)CC1CC1CC2CC2(C)C1(C)C
CSCC=O
C=CCC=CCCC(=O)OC
CCCCCC1OC(C)C(C)O1
CCCC(C)(S)CO
CCC=CCCC=CC(=O)NCC
Cc1ccc(C=CC=O)o1
CC1=CCC2(O1)C(C)=CC(=O)CC2(C)C
CCOC(=O)OC1=C(C)OC(C)C1=O
C=CCCC(=O)C1=CC2(CCCC2)CCC1
CC(=O)C1(C)CCC2=C(C1C)C(C)(C)CCC2
COc1ccc(C=CC(=O)NCCc2ccc3c(c2)OCO3)cc1OC
CC1=CCC(C)C(C)(C)C12C=CC(C)O2
CC(C)C1OC2(C)CCC1C(C)C2
C=CCC(O)C1CC=C(C)CC1C
CCOC(=O)C(C)C(C)S
CCC(=CCC1CC=C(C)C1(C)C)CO
CCC(=O)OCC(=O)OC(C)C1CCCC(C)(C)C1
CCCC=CCCCCC(=O)O
CC(=O)C1=C(C)OC(C)C1=O
O=C1C=CCCCCCCCCCCCCC1
CSC(C)CC(=O)OCC(C)C
CCCC(C)OC(=O)C(C)CCC
COC=CCc1ccc(C)cc1
CCCCCCCC(C)=NO
CCCC=CC1OCC(O)CO1
CC(C)C1CCC2CC(=O)CC(C)C2(C)C1