smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C] | 00
|
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | [C][C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | 00
|
C=CCc1ccc(OC)cc1 | [C][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | 00
|
COC(=O)c1ccc(NC(C)=O)cc1OC | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][O][C] | 00
|
COC(=O)c1cc(Cl)c(NC(C)=O)cc1OC | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][O][O][C] | 00
|
Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | [N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=N] | 00
|
CCOC(=O)c1ccc(O)c(O)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] | 00
|
CC(=O)c1ccc(O)c(C(N)=O)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | 00
|
CCCC(=O)Nc1ccc(O)c(C(C)=O)c1 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][#Branch2] | 00
|
CC(=O)CC(=O)Nc1ccc(C)cc1C | [C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | 00
|
COc1cc(Cl)c(OC)cc1N | [C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][N] | 00
|
CCOC(=O)c1ccccc1C | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | 00
|
CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1 | [C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2] | 11
|
C=CC(=O)OCCOc1ccccc1 | [C][=C][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 11
|
Cc1cc(C)c(N)c(Cl)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2] | 00
|
CCCOC(=O)c1ccccc1 | [C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
Cc1ccc(N(CCO)CCO)cc1 | [C][C][=C][C][=C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][C][=C][Ring1][=N] | 00
|
CCC(=O)Nc1cccc(N)c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | 00
|
CCC(C(=O)NC(=O)NC(C)=O)c1ccccc1 | [C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1 | [O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
Nc1ccc(F)cc1 | [N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 00
|
CCOc1cc(OCC)c(C(C)=O)cc1OCC | [C][C][O][C][=C][C][Branch1][Ring2][O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][N][O][C][C] | 00
|
CCN(CC)c1cccc(O)c1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | 00
|
NC(=S)Nc1ccccc1 | [N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl | [C][N][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][Cl] | 00
|
CC(=O)NNc1ccccc1 | [C][C][=Branch1][C][=O][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CCOc1ccc(NC(=O)CC(C)O)cc1 | [C][C][O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][O][C][=C][Ring1][=N] | 00
|
CC(O)c1ccccc1 | [C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CCOc1ccc(NC(N)=O)cc1 | [C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2] | 00
|
CCOc1ccccc1C(N)=O | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O] | 00
|
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1 | [C][O][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | 00
|
COc1cc(N)ccc1C | [C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C] | 00
|
CC(=O)c1ccccc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] | [N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1] | 00
|
CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC | [C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][O][C][=C][C][=C][C][Branch1][#C][O][C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][=C][Ring1][S][O][C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C] | 00
|
O=C(Cl)c1cc(Cl)cc(Cl)c1 | [O][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | 00
|
COC(=O)c1cccc(Cl)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | 00
|
O=[N+]([O-])c1ccc(Cl)cc1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 00
|
Cc1cc([N+](=O)[O-])ccc1N | [C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N] | 00
|
Cc1c(N)cccc1[N+](=O)[O-] | [C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1] | 00
|
COC(CNC(=O)c1ccccc1OCC(=O)O)C[Hg]O | [C][O][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Hg][O] | 00
|
CCCc1ccccc1 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CC(=O)Nc1cc([As](=O)(O)O)ccc1O | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O][O][=C][C][=C][Ring1][#Branch2][O] | 00
|
OCc1ccccc1O | [O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | 00
|
CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N | [C][C][C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][S][N] | 00
|
CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O] | 00
|
CC(C)(C)c1ccc(O)c(O)c1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] | 00
|
CCCCOC(=O)c1ccccc1N | [C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | 00
|
Cc1cccc(C(=O)O)c1O | [C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][O] | 00
|
[S-]c1ccccc1 | [S-1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CC(C)(C)c1ccc(C=O)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2] | 00
|
COc1ccc(N)cc1 | [C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | 00
|
CC(C)c1cccc(C(C)C)c1N | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N] | 00
|
O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O | [O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][N][C][=Branch1][C][=O][O] | 00
|
Nc1ccc(S(=O)(=O)O)c(N)c1 | [N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][N][=C][Ring1][O] | 00
|
CCO[Si](OCC)(OCC)c1ccccc1 | [C][C][O][Si][Branch1][Ring2][O][C][C][Branch1][Ring2][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][O][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=N][N][C][=C][Ring2][Ring1][C] | 00
|
CC(C)OC(=O)COc1ccc(Cl)cc1Cl | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | 00
|
CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | 00
|
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | 00
|
CC(Oc1cc(Cl)ccc1Cl)C(=O)O | [C][C][Branch1][=C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O] | 00
|
CC(Oc1ccc(Cl)cc1Cl)C(=O)O | [C][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][O] | 00
|
CCCCOC(=O)COc1ccc(Cl)cc1Cl | [C][C][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | 00
|
O=C(O)COc1ccc(Cl)cc1Cl | [O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | 00
|
O=[N+]([O-])c1cccc(Cl)c1Cl | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | 00
|
O=[N+]([O-])c1ccc(Cl)cc1Cl | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | 00
|
O=[N+]([O-])c1ccc(Cl)c(Cl)c1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | 00
|
CCN(CC)C(=O)SCc1ccc(Cl)cc1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][S][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 00
|
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC | [C][O][C][=Branch1][C][=O][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][O][C] | 00
|
CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][C][C][=Branch1][C][=O][N][N][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][S][O] | 00
|
CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC | [C][C][C][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][O][C][C][C][C] | 00
|
COC(=O)c1cc(S(N)(=O)=O)ccc1OC | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][O][C] | 00
|
C=CC(=O)OCC(O)COc1ccccc1 | [C][=C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CN(C)C(=O)CNC(=O)Cc1ccccc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC | [C][=C][C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring1][C][C][C][C] | 00
|
O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl] | 00
|
O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl | [O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | 00
|
Oc1ccc(Cl)c(Cl)c1Cl | [O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl] | 00
|
O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl | [O][=N+1][Branch1][C][O-1][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | 00
|
O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1 | [O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2] | 00
|
Oc1cc(Cl)cc(Cl)c1Cl | [O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl] | 00
|
Oc1c(Cl)ccc(Cl)c1Cl | [O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl] | 00
|
ClC(Cl)c1ccccc1 | [Cl][C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
Cc1cc(C)c(O)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2] | 00
|
Cc1cc(O)ccc1O | [C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O] | 00
|
O=C(Cl)OCc1ccccc1 | [O][=C][Branch1][C][Cl][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
C[C@](N)(Cc1ccc(O)cc1)C(=O)O | [C][C@][Branch1][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O] | 00
|
Cc1ccccc1O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | 00
|
CCN(CCO)c1cccc(C)c1 | [C][C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | 00
|
CCN(CC)c1ccccc1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CC(=O)CC(=O)c1ccccc1 | [C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
O=CC=Cc1ccccc1 | [O][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
O=C/C=C/c1ccccc1 | [O][=C][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
BrCCc1ccccc1 | [Br][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
COc1cc(C)ccc1C(C)C | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][Branch1][C][C][C] | 00
|
O=CCCc1ccccc1 | [O][=C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][=C][Branch1][C][N][N][C][=C][Ring1][N][S][Branch1][C][C][=Branch1][C][=O][=O] | 00
|
CC(C)NCC(O)c1ccccc1Cl | [C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | 00
|
CCCCOC(=O)c1ccccc1 | [C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
Cc1c(Cl)cccc1Cl | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | 00
|
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