smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
CCCCCC(CC)OC(=O)CCCOc1ccc(Cl)cc1Cl
|
[C][C][C][C][C][C][Branch1][Ring1][C][C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
| 00
|
Fc1c(F)c(F)c(Br)c(F)c1F
|
[F][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][#Branch2][F]
| 00
|
CCCCc1ccc(O)cc1
|
[C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 00
|
C/C=C(\C)C(=O)OCc1ccccc1
|
[C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CC(=O)Oc1ccc([N+](=O)[O-])cc1CCl
|
[C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Cl]
| 00
|
CC(C)(C)c1ccccc1
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCOC(=O)COc1ccc(C)cc1
|
[C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
| 00
|
N#CC(O)c1ccccc1
|
[N][#C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
O=C(NO)c1ccccc1
|
[O][=C][Branch1][Ring1][N][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
Nc1ccccc1C(=O)OCC(O)CO
|
[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O]
| 00
|
CCOC(=O)Oc1ccc(CCNC(=O)[C@H](CCSC)NC(C)=O)cc1OC(=O)OCC
|
[C][C][O][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Ring2][O][C][=Branch1][C][=O][O][C][C]
| 00
|
N#CCc1ccccc1[N+](=O)[O-]
|
[N][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
| 00
|
O=[N+]([O-])c1ccc(CCO)cc1
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Ring2][C][C][O][C][=C][Ring1][=Branch2]
| 00
|
O=[N+]([O-])c1cccc(O)c1
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
| 00
|
O=[N+]([O-])c1ccccc1CCO
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O]
| 00
|
CCc1ccc(Br)cc1
|
[C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
| 00
|
O=C([O-])c1cc(C(=O)O)cc(S(=O)(=O)O)c1
|
[O][=C][Branch1][C][O-1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Ring1][=N]
| 00
|
CN(C)CCOC(=O)COc1ccc(Cl)cc1
|
[C][N][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
| 00
|
N=C(N)NC(=N)NCCc1ccccc1
|
[N][=C][Branch1][C][N][N][C][=Branch1][C][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
COc1cc([N+](=O)[O-])ccc1N
|
[C][O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N]
| 00
|
CCOC(=O)c1ccc(N(C)C)cc1
|
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2]
| 00
|
CC(C)C(=O)OCCc1ccccc1
|
[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CC(=O)OCC=Cc1ccccc1
|
[C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCNc1cccc(C)c1
|
[C][C][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
| 00
|
CNc1ccccc1
|
[C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
COc1ccc(OC)c(OC)c1
|
[C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2]
| 00
|
COc1ccc(N)c(C)c1
|
[C][O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][C][=C][Ring1][Branch2]
| 00
|
CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1
|
[C][C][C][C][C][C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
| 00
|
CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C
|
[C][C][Branch1][C][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][C][Branch1][C][C][C]
| 00
|
CC(=O)c1ccc(C(C)=O)cc1
|
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2]
| 00
|
CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC
|
[C][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][C][C]
| 00
|
O=CCc1ccccc1
|
[O][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
|
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][O]
| 00
|
Cc1ccccc1S
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][S]
| 00
|
CC(C)=CCOC(=O)c1ccccc1
|
[C][C][Branch1][C][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
COc1cc(CCC(C)=O)ccc1O
|
[C][O][C][=C][C][Branch1][Branch2][C][C][C][Branch1][C][C][=O][=C][C][=C][Ring1][O][O]
| 00
|
N[C@H](C(=O)O)c1ccc(O)cc1
|
[N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 00
|
O=C(O)c1ccc(O)c(O)c1
|
[O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
| 00
|
O=C(CCCl)NCc1ccccc1
|
[O][=C][Branch1][Ring2][C][C][Cl][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
COc1ccc(/C=C/C(=O)O)cc1
|
[C][O][C][=C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][O]
| 00
|
O=[N+]([O-])c1ccc([O-])cc1
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1]
| 00
|
O=S(=O)([O-])c1ccc(O)cc1
|
[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 00
|
CC(=O)Nc1ccc(S(N)(=O)=O)cc1
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2]
| 00
|
CC(=O)c1ccc(C)cc1
|
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
| 00
|
CCCCNc1ccccc1
|
[C][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
FC(F)(F)c1ccc(Cl)cc1Cl
|
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
| 00
|
Cc1cc(O)c(C)c(C)c1O
|
[C][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][=Branch2][O]
| 00
|
CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1
|
[C][C][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1]
| 00
|
COc1ccccc1O
|
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
| 00
|
COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I
|
[C][O][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][I][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][O][=C][Branch1][C][I][C][Branch1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][C][O][=C][Ring2][Ring1][=Branch2][I]
| 00
|
O=Cc1ccccc1C=O
|
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=O]
| 11
|
COC(=O)Nc1ccc(Cl)c(Cl)c1
|
[C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
| 00
|
C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1
|
[C][#C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2]
| 00
|
Nc1cc(Cl)c(N)c(Cl)c1
|
[N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2]
| 00
|
Nc1c(Cl)cc([N+](=O)[O-])cc1Cl
|
[N][C][=C][Branch1][C][Cl][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2][Cl]
| 00
|
C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1
|
[C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
| 11
|
Oc1cc(Cl)c(Cl)cc1Cl
|
[O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl]
| 00
|
CCCCc1ccccc1
|
[C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
NNC(=O)OCc1ccccc1
|
[N][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CC(C)c1ccc(C#N)cc1
|
[C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2]
| 00
|
COc1cc(C)cc(O)c1
|
[C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2]
| 00
|
CCCCCCOC(=O)c1ccccc1
|
[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
O=[N+]([O-])c1ccccc1CCl
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Cl]
| 00
|
O=[N+]([O-])c1ccc(CCl)cc1
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Ring1][C][Cl][C][=C][Ring1][Branch2]
| 00
|
O=C(Cl)c1ccc([N+](=O)[O-])cc1
|
[O][=C][Branch1][C][Cl][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2]
| 00
|
O=[N+]([O-])c1cccc(CCl)c1
|
[O][=N+1][Branch1][C][O-1][C][=C][C][=C][C][Branch1][Ring1][C][Cl][=C][Ring1][Branch2]
| 00
|
O=C(Cl)c1cccc([N+](=O)[O-])c1
|
[O][=C][Branch1][C][Cl][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
| 00
|
O=C(Cl)c1ccccc1[N+](=O)[O-]
|
[O][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1]
| 00
|
Nc1ccc(S(=O)(=O)[O-])cc1
|
[N][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2]
| 00
|
CCCCN(CCCC)C(C(N)=O)c1ccc(OC)cc1
|
[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
| 00
|
CCN(CC)CC(=O)Nc1c(C)cccc1C
|
[C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C]
| 00
|
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
|
[C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C]
| 00
|
COc1ccccc1N
|
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
| 00
|
Nc1ccccc1
|
[N][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CC(COc1ccc(C(C)(C)C)cc1)OS(=O)OCCCl
|
[C][C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][O][S][=Branch1][C][=O][O][C][C][Cl]
| 00
|
Nc1ccccc1C(=O)O
|
[N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
| 00
|
CCN[C@H](C)Cc1cccc(C(F)(F)F)c1
|
[C][C][N][C@H1][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
| 00
|
CN[C@H](C)Cc1ccccc1
|
[C][N][C@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CN[C@@H](C)Cc1ccccc1
|
[C][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
C[C@@H](N)C(=O)c1ccccc1
|
[C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
C[C@H](N)C(=O)c1ccccc1
|
[C][C@H1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCN[C@@H](C)Cc1ccccc1
|
[C][C][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1
|
[C][C][N][C@@H1][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
| 00
|
CC(=O)O[Hg]c1ccccc1
|
[C][C][=Branch1][C][=O][O][Hg][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 11
|
NC(=O)c1ccccc1C(N)=O
|
[N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O]
| 00
|
NC(=O)c1c(Cl)cccc1Cl
|
[N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
| 00
|
CNC(=O)Oc1ccc(N(C)C)c(C)c1
|
[C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#Branch2]
| 00
|
CCCCCCOC(=O)c1ccc(O)cc1
|
[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 00
|
NC[C@H](O)c1ccc(O)c(O)c1
|
[N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
| 00
|
CC(C)OC(=O)c1ccccc1
|
[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CN/C=N/c1ccc(C)cc1C
|
[C][N][/C][=N][/C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C]
| 00
|
Fc1cccc(Cl)c1CCl
|
[F][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Cl]
| 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-1][C][=C][Ring1][=C]
| 11
|
Cc1cc(Cl)ccc1/N=C/N(C)C
|
[C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][/N][=C][/N][Branch1][C][C][C]
| 00
|
CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC
|
[C][C][O][C][=C][C][Branch1][Ring2][O][C][C][=C][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][Ring1][S][O][C][C]
| 00
|
CC(C)c1ccc(O)cc1
|
[C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
| 00
|
Cc1cccc(N)c1N
|
[C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][N]
| 00
|
O=C([O-])COc1ccc(Cl)cc1Cl
|
[O][=C][Branch1][C][O-1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
| 00
|
CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)c1
|
[C][C][Branch1][C][C][Branch1][Ring2][N][=C][=O][C][=C][C][=C][C][Branch1][O][C][Branch1][C][C][Branch1][C][C][N][=C][=O][=C][Ring1][N]
| 00
|
Oc1cccc(O)c1
|
[O][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1]
| 00
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.