smiles
stringlengths 3
189
| selfies
stringlengths 7
623
| target
int64 0
1
|
|---|---|---|
NC(=O)NC(=O)Cc1ccccc1 | [N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1 |
CCC(C(=O)NC(N)=O)c1ccccc1 | [C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1 |
CC(COc1ccccc1)NN | [C][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N] | 1 |
CNNCc1ccc(C(=O)NC(C)C)cc1 | [C][N][N][C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Ring1][N] | 1 |
CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1 | [C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | 1 |
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] | 1 |
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] | 1 |
NC(=O)c1ccccc1O | [N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O] | 1 |
C#CCN(C)[C@H](C)Cc1ccccc1 | [C][#C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1 |
CSCC[C@H](NC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1 | [C][S][C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | 1 |
Cc1ccccc1OCC(COC(O)C(Cl)(Cl)Cl)OC(O)C(Cl)(Cl)Cl | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch1][#C][C][O][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][O][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 1 |
CCN(CC)C(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N] | 1 |
CC(C)C(CCCCCC(=O)O)NCc1ccc(F)cc1 | [C][C][Branch1][C][C][C][Branch1][O][C][C][C][C][C][C][=Branch1][C][=O][O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 1 |
C=CCC(N)Cc1ccccc1 | [C][=C][C][C][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1 |
Cc1cc(N(C)C)ccc1C[C@H](C)N.O=C(O)[C@H](O)[C@@H](O)C(=O)O | [C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][C][C@H1][Branch1][C][C][N].[O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O] | 1 |
CN(C)C(=O)CCNc1ccc(Br)cc1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | 1 |
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][Branch1][C][N][C][=C][Ring1][Branch2][O][C] | 1 |
CCOC(=O)NNC(C)c1ccccc1 | [C][C][O][C][=Branch1][C][=O][N][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1 |
CN(C)C(C)(CO)Cc1ccc(Cl)c(Cl)c1.[Cl-].[H+] | [C][N][Branch1][C][C][C][Branch1][C][C][Branch1][Ring1][C][O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2].[Cl-1].[H+1] | 1 |
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] | 1 |
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] | 1 |
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] | 1 |
CCN(CC)CCNC(=O)COc1ccc(Cl)cc1 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 1 |
COCCCC/C(=N\OCCN)c1ccc(Cl)cc1 | [C][O][C][C][C][C][/C][=Branch1][=Branch1][=N][\O][C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 1 |
O=C(CCCl)NCCc1ccccc1 | [O][=C][Branch1][Ring2][C][C][Cl][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1 |
N=C(N)NCCCOc1ccccc1 | [N][=C][Branch1][C][N][N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | 1 |
N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O | [N][C@@H1][Branch1][S][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O] | 1 |
CC(C(=O)c1ccccc1)N(C)C | [C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C] | 1 |
NC/C(=C/F)CCc1ccc(F)cc1 | [N][C][/C][=Branch1][Ring1][=C][/F][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | 1 |
CC(=O)Nc1ccc(O)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 1 |
CCC(=O)Nc1ccc(O)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | 1 |
CC(C)(O)C(C)(O)c1ccc(Cl)cc1 | [C][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | 1 |
NNCCc1ccccc1.[Cl] | [N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1].[ClH0] | 1 |
CC(Cc1ccccc1)NN | [C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][N] | 1 |
CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][O][C] | 1 |
O=C(Nc1ccc(O)cc1)C(Cl)(Cl)Cl | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 1 |
[N-]=[N+]=NCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 | [N-1][=N+1][=N][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2] | 1 |
ClCCl | [Cl][C][Cl] | 1 |
CCCC(C)C | [C][C][C][C][Branch1][C][C][C] | 1 |
FC(F)(F)CCl | [F][C][Branch1][C][F][Branch1][C][F][C][Cl] | 1 |
O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+] | [O][=C][Branch1][C][O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1].[Na+1].[Na+1].[Na+1] | 1 |
NC(CO)(CO)CO | [N][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O] | 0 |
NC(N)=O | [N][C][Branch1][C][N][=O] | 1 |
O=C(O)CCCCCCCC(=O)O | [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 0 |
CC(C[N+](C)(C)C)OC(N)=O.[Cl-] | [C][C][Branch1][#Branch2][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][Branch1][C][N][=O].[Cl-1] | 0 |
CS(=O)(=O)OCCCCOS(C)(=O)=O | [C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O] | 1 |
CCCCNC(=O)OCC(C)(CCC)COC(N)=O | [C][C][C][C][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][Ring2][C][C][C][C][O][C][Branch1][C][N][=O] | 1 |
CCCC(CCC)C(=O)O | [C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][O] | 1 |
NC(=O)NO | [N][C][=Branch1][C][=O][N][O] | 1 |
O=NN(CCCl)C(=O)NCCCl | [O][=N][N][Branch1][Ring2][C][C][Cl][C][=Branch1][C][=O][N][C][C][Cl] | 1 |
OCC(O)C(O)C(O)C(O)CO | [O][C][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][Branch1][C][O][C][O] | 0 |
FCOC(C(F)(F)F)C(F)(F)F | [F][C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | 1 |
O=S(=O)([O-])CCS.[Na+] | [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][S].[Na+1] | 0 |
CC(Cl)(Cl)Cl | [C][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 1 |
FC(F)(F)CCl | [F][C][Branch1][C][F][Branch1][C][F][C][Cl] | 1 |
CC(C)CO | [C][C][Branch1][C][C][C][O] | 1 |
CCC(C)(C)C | [C][C][C][Branch1][C][C][Branch1][C][C][C] | 1 |
CCCC(C)CC | [C][C][C][C][Branch1][C][C][C][C] | 1 |
CCC(C)CC | [C][C][C][Branch1][C][C][C][C] | 1 |
CCC(C)=O | [C][C][C][Branch1][C][C][=O] | 1 |
ClCCl | [Cl][C][Cl] | 1 |
CCOCC | [C][C][O][C][C] | 1 |
C=COC=C | [C][=C][O][C][=C] | 1 |
FC(F)OC(F)(F)C(F)Cl | [F][C][Branch1][C][F][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Cl] | 1 |
CCO | [C][C][O] | 1 |
C=COCC(F)(F)F | [C][=C][O][C][C][Branch1][C][F][Branch1][C][F][F] | 1 |
FC(F)(F)C(Cl)Br | [F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][Cl][Br] | 1 |
CCCCCCC | [C][C][C][C][C][C][C] | 1 |
CCCCCC | [C][C][C][C][C][C] | 1 |
FC(F)OC(Cl)C(F)(F)F | [F][C][Branch1][C][F][O][C][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][F] | 1 |
COC(F)(F)C(Cl)Cl | [C][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][Cl][Cl] | 1 |
CCC(C)C(CC)C(=O)NC(N)=O | [C][C][C][Branch1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O] | 1 |
CCCCC | [C][C][C][C][C] | 1 |
CCCO | [C][C][C][O] | 1 |
CC(C)=O | [C][C][Branch1][C][C][=O] | 1 |
OC(O)C(Cl)(Cl)Cl | [O][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 1 |
C[N+](C)(C)CCO | [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O] | 1 |
FC(Br)C(F)(F)F | [F][C][Branch1][C][Br][C][Branch1][C][F][Branch1][C][F][F] | 1 |
CN(C)CCO | [C][N][Branch1][C][C][C][C][O] | 1 |
ClC=C(Cl)Cl | [Cl][C][=C][Branch1][C][Cl][Cl] | 1 |
ClC(Cl)Cl | [Cl][C][Branch1][C][Cl][Cl] | 1 |
CC(C)O | [C][C][Branch1][C][C][O] | 1 |
C/C=C(\CC)C(=O)NC(N)=O | [C][/C][=C][Branch1][Ring1][\C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O] | 1 |
CCC(C)(CC)OC(N)=O | [C][C][C][Branch1][C][C][Branch1][Ring1][C][C][O][C][Branch1][C][N][=O] | 1 |
C#CC(O)(/C=C/Cl)CC | [C][#C][C][Branch1][C][O][Branch1][Ring2][/C][=C][/Cl][C][C] | 1 |
CCCC(C)(COC(N)=O)COC(N)=O | [C][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][Branch1][C][N][=O] | 1 |
NCCCNCCSP(=O)(O)O | [N][C][C][C][N][C][C][S][P][=Branch1][C][=O][Branch1][C][O][O] | 0 |
C#CC(C)(O)CC | [C][#C][C][Branch1][C][C][Branch1][C][O][C][C] | 1 |
CCN(CC)C(=S)SSC(=S)N(CC)CC | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][N][Branch1][Ring1][C][C][C][C] | 1 |
CC[C@@H](CO)NCCN[C@@H](CC)CO | [C][C][C@@H1][Branch1][Ring1][C][O][N][C][C][N][C@@H1][Branch1][Ring1][C][C][C][O] | 0 |
FC(F)(Cl)C(F)(F)Cl | [F][C][Branch1][C][F][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][F][Cl] | 1 |
CCC(Br)(CC)C(=O)NC(=O)NC(C)=O | [C][C][C][Branch1][C][Br][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][=O] | 1 |
CC(=O)NC(CCC(N)=O)C(=O)O | [C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O] | 1 |
CCC(C)(C)O | [C][C][C][Branch1][C][C][Branch1][C][C][O] | 1 |
CC(=O)NCCC[C@H](NC(C)=O)C(=O)O | [C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][O] | 1 |
CC(C)C(Br)C(=O)NC(N)=O | [C][C][Branch1][C][C][C][Branch1][C][Br][C][=Branch1][C][=O][N][C][Branch1][C][N][=O] | 1 |
BrC(Br)Br | [Br][C][Branch1][C][Br][Br] | 1 |
CCCCC(CC)CNC(=O)CC(C)O | [C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][O] | 1 |
CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl | [C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][O][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 1 |
ClC(Cl)Cl | [Cl][C][Branch1][C][Cl][Cl] | 1 |