smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
Cc1ccc(C(=O)O)cc1[N+](=O)[O-] | [C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1] | 00
|
Cc1cc(C(=O)O)ccc1[N+](=O)[O-] | [C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1] | 00
|
O=C([O-])c1ccccc1O | [O][=C][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | 00
|
NC(=O)c1ccccc1 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 | [C][C][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2] | 00
|
Nc1ccc([N+](=O)[O-])cc1N | [N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][N] | 00
|
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl | [O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N][Cl] | 00
|
CNCC(=O)c1ccc(O)c(O)c1 | [C][N][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] | 00
|
Cc1ccc(N)c(N)c1 | [C][C][=C][C][=C][Branch1][C][N][C][Branch1][C][N][=C][Ring1][Branch2] | 00
|
O=[N+]([O-])c1ccc([As](=O)(O)O)cc1 | [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][#Branch2] | 00
|
ONc1ccccc1 | [O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
O=CC(=O)c1ccccc1 | [O][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
ClCc1ccc(Cl)cc1Cl | [Cl][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | 00
|
Cc1ccc(C(=O)C(=O)[O-])cc1C | [C][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][O-1][C][=C][Ring1][O][C] | 00
|
CC(=O)c1ccccc1O | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | 00
|
O=C(O)Cc1c(Cl)ccc(Cl)c1Cl | [O][=C][Branch1][C][O][C][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl] | 00
|
Cc1ccc(C(C)(C)C)cc1 | [C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | 00
|
Nc1cc(Cl)cc(Cl)c1 | [N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | 00
|
CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N][O] | 00
|
O=Cc1ccc(C(=O)O)cc1 | [O][=C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2] | 00
|
CC(C)(O)c1ccccc1 | [C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
ClCc1ccccc1Cl | [Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | 00
|
Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 | [C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N] | 00
|
N#CCc1cccc(C(F)(F)F)c1 | [N][#C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | 00
|
COc1cccc(Br)c1 | [C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | 00
|
CC(O)COc1ccccc1 | [C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CC(C)OC(=O)Nc1cccc(Cl)c1 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | 00
|
CC(C)OC(=O)Nc1ccccc1 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1 | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C][=C][Ring2][Ring1][N] | 00
|
O=C(O)c1ccc(O)cc1O | [O][=C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O] | 00
|
NC(=O)OCC(COC(N)=O)c1ccccc1 | [N][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CCNC(C)Cc1cccc(C(F)(F)F)c1 | [C][C][N][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | 00
|
CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C | [C][C][O][P][=Branch1][C][=S][Branch1][#Branch1][N][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 00
|
COc1ccc(C=CC(=O)OCCC(C)C)cc1 | [C][O][C][=C][C][=C][Branch1][#C][C][=C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][=C][Ring1][S] | 00
|
CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#C] | 00
|
NC(=O)OCC(O)COc1ccc(Cl)cc1 | [N][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 00
|
CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | 00
|
COC(=O)c1ccc(C)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | 00
|
CC(=O)C=Cc1ccccc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
C=CCc1ccc(O)c(OC)c1 | [C][=C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] | 00
|
COc1c(Br)cc(Br)c(C)c1Br | [C][O][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][=Branch2][Br] | 00
|
NS(=O)(=O)c1ccccc1OC(F)(F)F | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F] | 00
|
NS(=O)(=O)c1ccc(C(=O)O)cc1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2] | 00
|
O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1 | [O][=C][Branch1][C][Cl][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][=C][Ring1][N] | 11
|
Cc1cc(O)cc(C)c1Cl | [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Ring1][Branch2][Cl] | 00
|
COC(=O)c1ccc(CBr)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][Br][C][=C][Ring1][Branch2] | 00
|
S=C=NCc1ccccc1 | [S][=C][=N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 11
|
ClCc1ccccc1 | [Cl][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
OCc1ccccc1 | [O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CC(=O)OCc1ccccc1 | [C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CCOc1ccc(N)cc1 | [C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | 00
|
CCOc1cccc(N)c1 | [C][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | 00
|
CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O | [C][C][C][Branch2][Ring1][Ring2][C][C][=C][Branch1][C][I][C][=C][Branch1][C][I][C][Branch1][C][O][=C][Ring1][=Branch2][I][C][=Branch1][C][=O][O] | 00
|
CCOc1cc(NC(C)=O)ccc1C(=O)OC | [C][C][O][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O][C] | 00
|
COc1ccc(N)cc1N | [C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N] | 11
|
O=C=Nc1ccc(Cl)cc1 | [O][=C][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 00
|
CC(C)OC(=O)c1ccccc1C(=O)OC(C)C | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 00
|
CCCCC(CC)COC(=O)c1ccccc1O | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | 00
|
C=Cc1ccc(S(=O)(=O)[O-])cc1 | [C][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][#Branch2] | 00
|
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl | [O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][Cl][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=C][Cl] | 00
|
Nc1cc(C(F)(F)F)ccc1S | [N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][S] | 00
|
CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O | [C][C][=Branch1][C][=O][S][C][C][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O] | 00
|
CC(C)(C)NC[C@H](O)c1ccc(O)cc1Cl | [C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Cl] | 00
|
CCCCC/C=C\C/C=C\CCCCCCCC(=O)NC(C)c1ccccc1 | [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CC(NN)c1ccccc1 | [C][C][Branch1][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
O=Cc1ccc(Cl)cc1 | [O][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 00
|
CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][#Branch2][C@H1][Branch1][C][C][N][Branch1][C][C][C][=C][Ring1][O] | 00
|
CCN(CC)C(C)C(=O)c1ccccc1 | [C][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | [C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][N+1][=Branch1][C][=O][O-1] | 00
|
CCN(CC)c1ccc(N)cc1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | 00
|
C=CCOc1ccc(CC(=O)O)cc1Cl | [C][=C][C][O][C][=C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Cl] | 00
|
NNc1ccc(C(=O)O)cc1 | [N][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2] | 00
|
CCCCCCOc1ccccc1C(=O)O | [C][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] | 00
|
CCc1cccc(C)c1N(C(=O)CCl)[C@@H](C)COC | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C@@H1][Branch1][C][C][C][O][C] | 00
|
CCOc1ccc([N+](=O)[O-])cc1 | [C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | 00
|
CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1 | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | 00
|
CC(C)c1ccc(C(C)C)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] | 00
|
O=C(O)CNC(=O)c1ccccc1 | [O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C | [C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][P][C] | 00
|
O=Cc1cccc(Br)c1 | [O][=C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | 00
|
CC(C)C[C@@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(=O)O | [C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] | 00
|
Cc1cccc(C)c1NC(=O)CN(CC(=O)O)CC(=O)O | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O] | 00
|
CCc1ccc(O)c(OC)c1 | [C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] | 00
|
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][N] | 00
|
C=CCc1ccc(OC)c(OC)c1 | [C][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | 00
|
CCN(CC)CCNC(=O)COc1ccc(OC)cc1 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | 00
|
COc1cc(CC(C)N)c(OC)cc1Br | [C][O][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][N][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Br] | 00
|
COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 | [C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][=C][O][C][C][Branch1][C][O][C][N][C][Branch1][C][C][C][C][=C][Ring1][#C] | 00
|
CC(C)c1cccc(C(C)C)c1O | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][O] | 00
|
COc1cc(OC)c(OC)cc1C=O | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][=O] | 00
|
N=C(N)c1ccccc1 | [N][=C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
Cc1ccc(C(N)=O)cc1N | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N] | 00
|
C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O | [C][C@][Branch1][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O] | 00
|
CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-] | [C][C][C][Branch1][C][C][N][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1] | 00
|
c1ccccc1 | [C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
O=Cc1ccccc1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
Clc1ccc(C(Cl)(Cl)Cl)cc1Cl | [Cl][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring1][#Branch2][Cl] | 00
|
O=C(CBr)c1ccccc1 | [O][=C][Branch1][Ring1][C][Br][C][=C][C][=C][C][=C][Ring1][=Branch1] | 00
|
COc1ccc(C=O)cc1O | [C][O][C][=C][C][=C][Branch1][Ring1][C][=O][C][=C][Ring1][Branch2][O] | 00
|
CCN(CC)CCNC(=O)c1ccc(N)cc1 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | 00
|
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