SMILES
stringlengths 15
57
| SPLIT
stringclasses 1
value |
|---|---|
Cc1nc2ccccc2c(=O)n1-c1cc(N)ccc1Cl | train |
Cc1nc2ccccc2c(=O)n1-c1ccc(N)c(Cl)c1 | train |
Cc1nc2ccccc2c(=O)n1-c1ccc(N)cc1Cl | train |
Nc1cc(N2CCCN(c3ncccn3)CC2)ccc1F | train |
Nc1ccc(F)c(N2CCCN(c3ncccn3)CC2)c1 | train |
Nc1ccc(N2CCCN(c3ncccn3)CC2)cc1F | train |
Cc1csc(N2CCN(c3ccc(C)c(N)c3)CC2)n1 | train |
Cc1csc(N2CCN(c3cc(N)ccc3C)CC2)n1 | train |
Cc1csc(N2CCCN(c3cccc(N)c3)CC2)n1 | train |
Cc1csc(N2CCN(c3ccc(F)c(N)c3)CC2)n1 | train |
Cc1csc(N2CCN(c3cc(N)ccc3F)CC2)n1 | train |
Cc1csc(N2CCN(c3ccc(N)c(F)c3)CC2)n1 | train |
COc1ccc(N)cc1N1CCCN(c2ncccn2)CC1 | train |
COc1cc(N2CCCN(c3ncccn3)CC2)ccc1N | train |
CNc1nnc(-c2cnn(-c3ccccc3OC)c2C)s1 | train |
CNc1nnc(-c2cnn(-c3ccc(OC)cc3)c2C)s1 | train |
N#Cc1cnn(-c2ccccc2Cl)c1C(F)(F)F | train |
CNc1nnc(-c2cccn(C3CCCC3)c2=O)s1 | train |
CCNc1nnc(-c2cccn(C3CCCC3)c2=O)s1 | train |
CCCNc1nnc(-c2cccn(C3CCCC3)c2=O)s1 | train |
CNc1nc(-c2cccn(C3CCCC3)c2=O)cs1 | train |
CCNc1nc(-c2cccn(C3CCCC3)c2=O)cs1 | train |
CC(C)Nc1nc(-c2cccn(C3CCCC3)c2=O)cs1 | train |
CCCNc1nc(-c2cccn(C3CCCC3)c2=O)cs1 | train |
CNc1nnc(-c2cccn(CCCOC)c2=O)s1 | train |
CCNc1nnc(-c2cccn(CCCOC)c2=O)s1 | train |
COCCCn1cccc(-c2nnc(NC(C)C)s2)c1=O | train |
CNc1nnc(-c2ccc(C)n(C3CCCC3)c2=O)s1 | train |
CCNc1nnc(-c2ccc(C)n(C3CCCC3)c2=O)s1 | train |
CNc1nc(-c2ccc(C)n(C3CCCC3)c2=O)cs1 | train |
CCNc1nc(-c2ccc(C)n(C3CCCC3)c2=O)cs1 | train |
CCn1c2c(cc(-c3nnc(NC)s3)c1=O)CCCC2 | train |
COCCn1c(-c2ccccc2)ccc(CC#N)c1=O | train |
COCCn1c(-c2ccccc2)ccc(C(C)(C)O)c1=O | train |
CCn1c(-c2ccc(C(C)C)cc2)ccc(CO)c1=O | train |
Cc1ccc(-c2ccc(C(C)(C)O)c(=O)n2C)c(C)c1 | train |
CC(=O)c1ccc(-c2ccc(C)cc2C)n(C)c1=O | train |
CCCn1c(-c2ccc(C)c(C)c2)ccc(CO)c1=O | train |
CCn1c(-c2cc(C)ccc2C)ccc(C#N)c1=O | train |
CC(=O)c1ccc(-c2ccc3c(c2)CCCC3)[nH]c1=O | train |
Cn1c(-c2ccc3c(c2)CCCC3)ccc(CO)c1=O | train |
CC(C)CCn1c(-c2ccc(F)cc2)ccc(CO)c1=O | train |
CCOc1ccccc1-c1ccc(CC#N)c(=O)[nH]1 | train |
CCOc1ccccc1-c1ccc(C(C)(C)O)c(=O)n1CC | train |
CCOc1ccccc1-c1ccc(C(C)=O)c(=O)n1CC | train |
CCOc1ccccc1-c1ccc(CO)c(=O)n1C(C)C | train |
CCOc1ccccc1-c1ccc(C#N)c(=O)n1C(C)C | train |
CC(C)COc1ccccc1-c1ccc(CC#N)c(=O)n1C | train |
CC(=O)c1ccc(-c2ccccc2OCC(C)C)n(C)c1=O | train |
CCn1c(-c2ccccc2OCC(C)C)ccc(CO)c1=O | train |
CCOc1cccc(-c2ccc(CC#N)c(=O)n2C(C)C)c1 | train |
CCOc1cccc(-c2ccc(C(C)=O)c(=O)n2C(C)C)c1 | train |
CCCn1c(-c2cccc(OCC)c2)ccc(C#N)c1=O | train |
CC(C)Oc1cccc(-c2ccc(CO)c(=O)n2C(C)C)c1 | train |
CCCn1c(-c2cccc(OC(C)C)c2)ccc(CO)c1=O | train |
CC(C)Oc1cccc(-c2ccc(CO)c(=O)n2C2CC2)c1 | train |
CC(C)Oc1cccc(-c2ccc(C#N)c(=O)n2C2CC2)c1 | train |
CCCOc1cccc(-c2ccc(CO)c(=O)n2CC)c1 | train |
CCCOc1cccc(-c2ccc(C#N)c(=O)n2CC)c1 | train |
CCOc1ccc(-c2ccc(C(C)=O)c(=O)n2C2CC2)cc1 | train |
CCCCn1c(-c2ccc(OCC)cc2)ccc(CO)c1=O | train |
CCOc1ccc(-c2ccc(CO)c(=O)n2CC(C)C)cc1 | train |
COc1ccc(OC)c(-c2ccc(CC#N)c(=O)[nH]2)c1 | train |
COc1ccc(OC)c(-c2ccc(C#N)c(=O)n2C)c1 | train |
COc1ccc(C)cc1-c1ccc(CC#N)c(=O)n1C | train |
COc1ccc(Cl)cc1-c1ccc(C#N)c(=O)n1C | train |
COc1ccc(Cl)cc1-c1ccc(CC#N)c(=O)n1C | train |
CC(C)(O)c1ccc(-c2cccs2)n(C2CC2)c1=O | train |
CC(=O)c1ccc(-c2cccs2)n(C2CC2)c1=O | train |
N#CCc1csc(CCOc2ccc(F)cc2)n1 | train |
CC(C)(O)c1csc(CCOc2ccc(F)cc2)n1 | train |
N#CCc1csc(CCOc2cccc(Cl)c2)n1 | train |
CC(C)(O)c1csc(CCOc2cccc(Cl)c2)n1 | train |
CC(=O)c1csc(CCOc2cccc(Cl)c2)n1 | train |
COc1cccc(-c2nc(CC#N)cs2)c1OC | train |
COc1cccc(-c2nc(C(C)(C)O)cs2)c1OC | train |
CCOc1c(OC)cccc1-c1nc(C#N)cs1 | train |
CCOc1cc(-c2nc(CC#N)cs2)ccc1OC | train |
CCOc1cc(-c2nc(C(C)(C)O)cs2)ccc1OC | train |
CCOc1cc(-c2nc(C(C)=O)cs2)ccc1OC | train |
CCNc1nnc(-c2csc(N(C)C)n2)s1 | train |
CC(C)Nc1nnc(-c2csc(N(C)C)n2)s1 | train |
C#CCOC(=O)c1ccc(N)c(OCc2ccccc2)c1 | train |
C#CCOC(=O)c1ccc(N)c(OCCC(C)C)c1 | train |
C#CCOC(=O)CSc1ccc(C(=O)C(C)C)cc1 | train |
C#CCOC(=O)CSc1ccc(C(=O)C2CC2)cc1 | train |
C#CCOC(=O)CS(=O)(=O)c1ccc(C(C)=O)cc1 | train |
C#CCOC(=O)C(CC)n1c(C(C)C)ccc(C#N)c1=O | train |
C#CCOC(=O)C(CC)Sc1ccc(C(C)=O)cc1 | train |
O=C1OC(NCc2ccc(F)cc2)c2ccccc21 | train |
CN(CCO)C(=O)c1cc(Br)ccc1N | train |
CN(CCO)C(=O)c1cccc(Br)c1N | train |
COc1ccc(C(=O)Nc2nc(C)cs2)c(N)c1 | train |
Cc1csc(NC(=O)c2cccc(Cl)c2N)n1 | train |
Cc1csc(NC(=O)C(C)(C)c2ccc(N)cc2)n1 | train |
Cc1csc(NC(=O)Cc2ccc3cc(N)ccc3n2)n1 | train |
Cc1csc(NC(=O)Cc2ccc3cccc(N)c3n2)n1 | train |
COc1ccc(C(=O)NCc2nccs2)c(N)c1 | train |
COc1ccc(C(=O)Nc2ccc(F)c(F)c2)c(N)c1 | train |
Nc1c(Cl)cccc1C(=O)Nc1ccc(F)c(F)c1 | train |