smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
CCOc1ccccc1O | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | 00
|
CC(C)c1ccc(O)c(C(C)C)c1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][#Branch2] | 00
|
CC(C)C(=O)OCCOc1ccccc1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
Cc1ccccc1C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | 00
|
CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | [C][N][Branch1][C][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
|
CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O | [C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][Ring1][N][O] | 00
|
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2] | 00
|
O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O | [O][=C][Branch1][C][O][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] | 00
|
CCOC(=O)c1ccccc1C(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C] | 00
|
CCCCOC(=O)c1ccccc1C(=O)OCCCC | [C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C] | 00
|
O=[N+]([O-])c1ccc(O)cc1C(F)(F)F | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | 11
|
NC(=O)c1ccccc1N | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | 00
|
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl | [Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl] | 00
|
C[N+](C)(C)Cc1ccccc1 | [C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
COc1cccc(C=O)c1 | [C][O][C][=C][C][=C][C][Branch1][Ring1][C][=O][=C][Ring1][Branch2] | 00
|
Cc1ccccc1CCl | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Cl] | 00
|
CCC(C)c1cccc(C(C)CC)c1O | [C][C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][#Branch1][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][O] | 00
|
NCCc1ccc(O)cc1 | [N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 00
|
CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1 | [C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
NCC(O)c1ccc(O)cc1 | [N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 00
|
CCCOC(=O)c1ccc(O)cc1 | [C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 00
|
CCCCC(CC)COC(=O)c1ccc(O)cc1 | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 00
|
CC(=O)c1ccc(Cl)c(Cl)c1Cl | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl] | 00
|
CCCCCCCOC(=O)c1ccc(O)cc1 | [C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 00
|
CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] | 00
|
CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C | [C][C][Branch1][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][Branch1][C][C][C] | 00
|
CCOC(=O)C=Cc1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
COC(=O)c1ccc(O)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 00
|
CCOC(=O)c1ccc(O)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 00
|
CCCCCCCCOc1ccc(C(=O)O)cc1 | [C][C][C][C][C][C][C][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2] | 00
|
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][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
|
O=C(O)CCCOc1ccc(Cl)cc1Cl | [O][=C][Branch1][C][O][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | 00
|
C=Cc1ccc(C)cc1 | [C][=C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | 00
|
NC(=O)Nc1ccc(Cl)c(Cl)c1 | [N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | 00
|
O=C(O)c1cccc(C(F)(F)F)c1 | [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | 00
|
COC(=O)c1ccc(OC)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | 00
|
Nc1ccc(Cl)cc1[N+](=O)[O-] | [N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1] | 00
|
Cc1ccc(OC(=O)CC(C)C)cc1 | [C][C][=C][C][=C][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=C][Ring1][=N] | 00
|
CC(C)(C)OC(=O)c1ccccc1C(=O)O | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] | 00
|
COc1cc(/C=C/C(N)=O)cc(OC)c1OC | [C][O][C][=C][C][Branch1][Branch2][/C][=C][/C][Branch1][C][N][=O][=C][C][Branch1][Ring1][O][C][=C][Ring1][=N][O][C] | 00
|
CC(C)(O)C(=O)c1ccccc1 | [C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
Cc1cccc(C)c1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | 00
|
Cc1ccc(N)c(C)c1 | [C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2] | 00
|
Oc1cccc(Cl)c1 | [O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | 00
|
O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1 | [O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][=C][Ring1][=N] | 00
|
O=Cc1ccccc1[N+](=O)[O-] | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1] | 11
|
O=Cc1ccc([N+](=O)[O-])cc1 | [O][=C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | 00
|
CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1 | [C][C][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 00
|
C=CCc1ccccc1OCC(O)CNC(C)C | [C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C] | 00
|
CCOc1ccc(NC(C)=O)cc1N | [C][C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N] | 00
|
CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1 | [C][C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=C][O][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][Branch1][Ring1][O][C][=C][Ring1][P] | 00
|
CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1 | [C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][O] | 00
|
CCC(C)(C)c1ccc(O)cc1 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 00
|
Cc1c(N)cccc1Cl | [C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][Cl] | 00
|
Cc1ccc(Cl)cc1 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 00
|
Nc1ccc(Br)cc1 | [N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | 00
|
Cc1ccc(O)c(C)c1 | [C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][Branch2] | 00
|
Cc1ccc(O)cc1 | [C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 00
|
Cc1ccc(C)cc1 | [C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | 00
|
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | [C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 00
|
CCCCNS(=O)(=O)c1ccccc1 | [C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
C=C(C)c1cccc(C(=C)C)c1 | [C][=C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=C][C][=C][Ring1][=Branch2] | 00
|
CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N][O] | 11
|
CNC(=N)NC(=O)Nc1c(C)cccc1C | [C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | 00
|
[NH3+]c1ccccc1 | [NH3+1][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
NC(=S)c1c(Cl)cccc1Cl | [N][C][=Branch1][C][=S][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | 00
|
CC(C)c1ccc(S(=O)(=O)[O-])cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2] | 00
|
CCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1 | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
Cc1ccccc1Br | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | 00
|
CNC(=O)Oc1cccc(C(C)C)c1 | [C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2] | 00
|
CCC(=O)Nc1ccc(O)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 00
|
CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C | [C][C][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][=Branch2][O][C][C][N][Branch1][C][C][C][C][=C][Ring1][#C][C] | 00
|
CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][Branch1][=N][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CCNC(=O)/C=C/c1cccc(Br)c1 | [C][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | 00
|
CN(C)c1ccc(SC#N)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring2][S][C][#N][C][=C][Ring1][=Branch2] | 00
|
Cc1cccc(OCC(O)CNC(C)(C)C)c1C | [C][C][=C][C][=C][C][Branch1][P][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][S][C] | 00
|
CC(CC=O)c1ccccc1 | [C][C][Branch1][Ring2][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CCOC(=O)CCc1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CCOC(=O)CC(=O)c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CCC(=O)OC(C)c1ccccc1 | [C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1 | [C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O] | 00
|
O=C(Cl)c1c(Cl)c(Cl)c(C(=O)Cl)c(Cl)c1Cl | [O][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][C][Branch1][C][Cl][=C][Ring1][N][Cl] | 00
|
CN(N=O)c1ccccc1 | [C][N][Branch1][Ring1][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][Cl][C][=C][Ring2][Ring1][Ring2] | 00
|
CC(C)(C)NCC(O)c1ccccc1Cl | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | 00
|
Cc1ccc(S(=O)(=O)O)cc1.O | [C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2].[O] | 00
|
Nc1ccc(O)c(N)c1 | [N][C][=C][C][=C][Branch1][C][O][C][Branch1][C][N][=C][Ring1][Branch2] | 00
|
Cc1ccc(N)cc1N | [C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N] | 00
|
CCCCCCCCCCCCc1ccc(O)cc1 | [C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 00
|
OCCN(CCO)c1cccc(Cl)c1 | [O][C][C][N][Branch1][Ring2][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | 00
|
COc1ccccc1NC(=O)CC(C)=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=O] | 00
|
CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1 | [C][C][O][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][C][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] | 00
|
Cc1ccc(C(C)C)c(O)c1 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring1][#Branch2] | 00
|
BrCCOc1ccccc1 | [Br][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
COP(N)(=S)Oc1ccccc1C(=O)OC(C)C | [C][O][P][Branch1][C][N][=Branch1][C][=S][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 00
|
CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C | [C][C][Branch1][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][Branch1][C][C][C] | 00
|
CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1.OCCN(CCO)CCO | [C][C][C][C][C][C][C][C][C][C][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2].[O][C][C][N][Branch1][Ring2][C][C][O][C][C][O] | 00
|
COc1c(Cl)ccc(Cl)c1C(=O)O | [C][O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][O] | 00
|
Brc1ccc(Br)cc1 | [Br][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | 00
|
Cc1ccccc1OCC(=O)O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O] | 00
|
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