smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC
|
[C][O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C]
| 00
|
CC(=O)NS(=O)(=O)c1ccc(N)cc1
|
[C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
| 00
|
C=Cc1ccccc1
|
[C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCCCCCOc1ccccc1C(N)=O
|
[C][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O]
| 00
|
CCc1cccc(O)c1
|
[C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
| 00
|
O=C(O)/C=C/c1ccccc1
|
[O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O
|
[C][C][C][=C][C][=C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O]
| 00
|
O=C(OCCO)c1ccccc1O
|
[O][=C][Branch1][Branch1][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
| 00
|
CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1
|
[C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][S][C][Branch1][C][F][Branch1][C][Cl][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
Oc1cc(Cl)c(Cl)c(Cl)c1Cl
|
[O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl]
| 00
|
Nc1ccc(C(=O)OCC(O)CO)cc1
|
[N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=C][Ring1][=C]
| 00
|
COc1cc(C[C@H](C)N)c(OC)cc1C
|
[C][O][C][=C][C][Branch1][#Branch1][C][C@H1][Branch1][C][C][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][C]
| 00
|
Nc1cc(C(=O)O)ccc1Cl
|
[N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][Cl]
| 00
|
COc1ccccc1OCC(O)COC(N)=O
|
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][C][O][C][O][C][Branch1][C][N][=O]
| 00
|
CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl
|
[C][C][C][C][O][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
| 00
|
C/C(=C\c1ccccc1)[N+](=O)[O-]
|
[C][/C][=Branch1][#Branch2][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
| 00
|
N#CCc1ccc(Cl)cc1Cl
|
[N][#C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
| 00
|
CCOC(=O)Cc1ccccc1
|
[C][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
Cc1cc(O)c(C(C)C)cc1Cl
|
[C][C][=C][C][Branch1][C][O][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][Cl]
| 00
|
O=C(O)COc1ccccc1
|
[O][=C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br
|
[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][Br]
| 00
|
CC/C=C\CCOC(=O)c1ccccc1O
|
[C][C][/C][=C][\C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
| 00
|
CC(=O)Nc1ccc(OC(C)=O)cc1
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2]
| 00
|
CCCCCc1ccc(N)cc1
|
[C][C][C][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
| 00
|
Cc1ccc(Cl)cc1Cl
|
[C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
| 00
|
CC(C)(C)c1ccc(C(=O)O)cc1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2]
| 00
|
CO[Si](OC)(OC)c1ccccc1
|
[C][O][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCCCCCc1ccc(N)cc1
|
[C][C][C][C][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
| 00
|
Oc1cc(O)c(Cl)cc1Cl
|
[O][C][=C][C][Branch1][C][O][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]
| 00
|
COC(=O)c1ccc(C(=O)OC)c(C(=O)OC)c1
|
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=C]
| 00
|
O=C(CCCCCCCCC#CI)Oc1ccccc1
|
[O][=C][Branch1][N][C][C][C][C][C][C][C][C][C][#C][I][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCCCNc1ccc(C(=O)OCC[NH+](CC)CC)cc1
|
[C][C][C][C][N][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][NH1+1][Branch1][Ring1][C][C][C][C][C][=C][Ring1][S]
| 00
|
CCCC(=O)c1cc(O)c(O)cc1O
|
[C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=C][Ring1][Branch2][O]
| 00
|
CC(=O)Nc1ccc(CC(=O)O)cc1
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2]
| 00
|
Oc1ccc(O)cc1
|
[O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 00
|
CCOCCOC(=O)C=Cc1ccc(OC)cc1
|
[C][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
| 00
|
CC(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
|
O=C(Cl)c1cccc(C(=O)Cl)c1
|
[O][=C][Branch1][C][Cl][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][=C][Ring1][=Branch2]
| 00
|
O=C(O)c1ccc(O)cc1
|
[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 00
|
Cc1ccc(C(C)C)cc1
|
[C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2]
| 00
|
COC(C(=O)O)c1ccccc1
|
[C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
COc1cccc(O)c1O
|
[C][O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
| 00
|
CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I
|
[C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][O][I]
| 00
|
CC(C)(OO)c1ccccc1
|
[C][C][Branch1][C][C][Branch1][Ring1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCOc1ccc(C(=O)OCCN(CC)CC)cc1
|
[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]
| 00
|
Nc1ccc(C(=O)[O-])c(O)c1
|
[N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Branch1][C][O][=C][Ring1][#Branch2]
| 00
|
CCNC(=O)C(C)OC(=O)Nc1ccccc1
|
[C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CC(C)(N)Cc1ccccc1Cl
|
[C][C][Branch1][C][C][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
| 00
|
COC(=O)c1ccc(C=O)cc1
|
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2]
| 00
|
Oc1ccccc1[Hg]Cl
|
[O][C][=C][C][=C][C][=C][Ring1][=Branch1][Hg][Cl]
| 00
|
CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C
|
[C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C]
| 00
|
CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-]
|
[C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][N][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1]
| 00
|
CC(C)(C)OOC(=O)c1ccccc1
|
[C][C][Branch1][C][C][Branch1][C][C][O][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1
|
[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
COc1cccc(N)c1
|
[C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1]
| 00
|
CCC(=O)c1ccccc1
|
[C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
O=S(=O)(O)c1ccc(Cl)cc1
|
[O][=S][=Branch1][C][=O][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
| 00
|
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
|
[C][C][Branch1][C][C][O][P][=Branch1][C][=S][Branch1][#Branch1][O][C][Branch1][C][C][C][S][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O
|
[C][O][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=Branch1][C][=O][O]
| 00
|
CC(=O)Oc1ccccc1C(=O)O
|
[C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
| 00
|
CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl
|
[C][C][C][Branch1][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][Cl]
| 11
|
O=C(O)c1cc(Cl)cc(Cl)c1
|
[O][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2]
| 00
|
O=C(O)c1ccc(Cl)c(Cl)c1
|
[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
| 00
|
CC(C=O)=Cc1ccccc1
|
[C][C][Branch1][Ring1][C][=O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCCC[Sn](CCCC)(CCCC)OC(=O)c1ccccc1
|
[C][C][C][C][Sn][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
COc1ccc(C(=O)/C(Br)=C\C(=O)O)cc1
|
[C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][/C][Branch1][C][Br][=C][\C][=Branch1][C][=O][O][C][=C][Ring1][=C]
| 11
|
Clc1cc(Cl)c(Cl)cc1Cl
|
[Cl][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]
| 00
|
O=[N+]([O-])c1cccc([N+](=O)[O-])c1
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
| 00
|
O=[N+]([O-])c1ccccc1[N+](=O)[O-]
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
| 00
|
Cc1ccc(O)cc1C
|
[C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C]
| 00
|
Cc1cccc(C)c1O
|
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O]
| 00
|
CC(C)(C)c1ccc(C(=O)CCCCl)cc1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C][=Branch1][C][=O][C][C][C][Cl][C][=C][Ring1][N]
| 00
|
CC(=O)Nc1ccc(O)cc1
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 00
|
CC(=O)Nc1ccc(C)cc1C
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C]
| 00
|
CN(N=O)c1ccc([N+](=O)[O-])cc1
|
[C][N][Branch1][Ring1][N][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
| 00
|
CC(COc1ccccc1)NN
|
[C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N]
| 00
|
CCOP(=O)(CC)Oc1ccc([N+](=O)[O-])cc1
|
[C][C][O][P][=Branch1][C][=O][Branch1][Ring1][C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
| 00
|
CC(C)(O)c1ccc(C(C)(C)O)cc1
|
[C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][C][=C][Ring1][#Branch2]
| 00
|
Oc1ccc(Cl)c(Cl)c1
|
[O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
| 00
|
Oc1c(Cl)cccc1Cl
|
[O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
| 00
|
Cc1ccccc1C=O
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=O]
| 00
|
Oc1cc(Cl)cc(Cl)c1
|
[O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2]
| 00
|
Oc1cccc(Cl)c1Cl
|
[O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]
| 00
|
Clc1cccc(Cl)c1
|
[Cl][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
| 00
|
Oc1cc(Cl)ccc1Cl
|
[O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl]
| 00
|
CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-]
|
[C][C][C][N][Branch1][Ring2][C][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][N][N+1][=Branch1][C][=O][O-1]
| 00
|
CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC
|
[C][C][C][C][O][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][=C][Branch1][Ring1][C][C][C][=C][C][=C][Ring1][Branch2][C][C]
| 00
|
O=Cc1ccc(F)cc1
|
[O][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
| 00
|
CC(C)Cc1ccc(C(C)C(=O)O)cc1
|
[C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][O]
| 00
|
CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl
|
[C][C][C][S][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl]
| 00
|
CCc1ccccc1
|
[C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CC(C)(CCl)c1ccccc1
|
[C][C][Branch1][C][C][Branch1][Ring1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
NCc1ccccc1
|
[N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
O=[N+]([O-])c1ccc(O)cc1
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 00
|
CN(C)c1ccc(C=O)cc1
|
[C][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2]
| 00
|
Cc1cccc([N+](=O)[O-])c1
|
[C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
| 00
|
Cc1ccc(N(C)C)cc1
|
[C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2]
| 00
|
CNCc1ccccc1
|
[C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CC(C)CC(=O)OCc1ccccc1
|
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CC(C)(O)Cc1ccccc1
|
[C][C][Branch1][C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
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