smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
CC(O)(P(=O)(O)O)P(=O)(O)O
|
[C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
| 00
|
CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C
|
[C][C][Branch1][C][C][Branch1][C][C][O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][O][C][Branch1][C][C][Branch1][C][C][C]
| 00
|
OC[C@@H](O)[C@H](O)[C@@H](O)CO
|
[O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
| 00
|
CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2]
|
[C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1].[C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1].[Zn+2]
| 00
|
CC(C)COC(=O)C(C)C
|
[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C]
| 00
|
C=C(C)C(=O)OCCOC(=O)C(=C)C
|
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C]
| 00
|
CCCCCCCCCCOCC(O)CN
|
[C][C][C][C][C][C][C][C][C][C][O][C][C][Branch1][C][O][C][N]
| 00
|
C#CCO
|
[C][#C][C][O]
| 00
|
CC(O)CC(C)(C)O
|
[C][C][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][O]
| 00
|
CC(C)(C)CC(C)(C)N
|
[C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][N]
| 00
|
CC(=O)CC(C)C
|
[C][C][=Branch1][C][=O][C][C][Branch1][C][C][C]
| 00
|
CCCC(C)=O
|
[C][C][C][C][Branch1][C][C][=O]
| 00
|
CCCCNC(=S)NCCCC
|
[C][C][C][C][N][C][=Branch1][C][=S][N][C][C][C][C]
| 00
|
CCCCNC(=O)NCCCC
|
[C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C]
| 00
|
CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO
|
[C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O]
| 00
|
CC/C=C\CCCCO
|
[C][C][/C][=C][\C][C][C][C][O]
| 00
|
CC(=O)CCC(C)=O
|
[C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=O]
| 00
|
N#CCCNCCC#N
|
[N][#C][C][C][N][C][C][C][#N]
| 00
|
O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2]
|
[O][=N+1][Branch1][C][O-1][O-1].[O][=N+1][Branch1][C][O-1][O-1].[Ca+2]
| 00
|
CCCCCCCCCCCC(=O)NCCCN(C)C
|
[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C]
| 00
|
CC(C)CCCCCOC(=O)CCS
|
[C][C][Branch1][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][S]
| 00
|
CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
|
[C][C][C][Branch1][#Branch2][C][O][C][=Branch1][C][=O][C][C][S][Branch1][#Branch2][C][O][C][=Branch1][C][=O][C][C][S][C][O][C][=Branch1][C][=O][C][C][S]
| 11
|
F[B-](F)(F)F.[H+]
|
[F][B-1][Branch1][C][F][Branch1][C][F][F].[H+1]
| 00
|
CCCCCC(C)O
|
[C][C][C][C][C][C][Branch1][C][C][O]
| 00
|
[I-].[K+]
|
[I-1].[K+1]
| 00
|
C/C=C/C=C/C=O
|
[C][/C][=C][/C][=C][/C][=O]
| 00
|
C[Si](C)(C)N[Si](C)(C)C
|
[C][Si][Branch1][C][C][Branch1][C][C][N][Si][Branch1][C][C][Branch1][C][C][C]
| 00
|
C=CC(=O)OCCCl
|
[C][=C][C][=Branch1][C][=O][O][C][C][Cl]
| 00
|
O=C(O)/C=C(\CC(=O)O)C(=O)O
|
[O][=C][Branch1][C][O][/C][=C][Branch1][#Branch1][\C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
| 00
|
O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO
|
[O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O]
| 00
|
CCCCC(=O)[O-]
|
[C][C][C][C][C][=Branch1][C][=O][O-1]
| 00
|
CCCCCCCCCCCCCC(=O)OC
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
| 00
|
CCCCCCC(C)O
|
[C][C][C][C][C][C][C][Branch1][C][C][O]
| 00
|
CCC[Si](OC)(OC)OC
|
[C][C][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C]
| 00
|
NCCNCCNCCN
|
[N][C][C][N][C][C][N][C][C][N]
| 00
|
CCCCCNCCCCC
|
[C][C][C][C][C][N][C][C][C][C][C]
| 00
|
COCC(C)O
|
[C][O][C][C][Branch1][C][C][O]
| 00
|
NCC(=O)CCC(=O)O
|
[N][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
| 00
|
ClCOCCl
|
[Cl][C][O][C][Cl]
| 00
|
CC(O)CNCC(C)O
|
[C][C][Branch1][C][O][C][N][C][C][Branch1][C][C][O]
| 00
|
[Cu]I
|
[Cu][I]
| 00
|
CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-]
|
[C][C][C][C][C][Branch1][Ring1][C][C][C][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
| 00
|
O=C(O)CCCCCCCCC(=O)O
|
[O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
| 00
|
CCCCCCCC(=O)OC
|
[C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
| 00
|
CC(O)COCC(C)O
|
[C][C][Branch1][C][O][C][O][C][C][Branch1][C][C][O]
| 00
|
CO[Si](C)(C)OC
|
[C][O][Si][Branch1][C][C][Branch1][C][C][O][C]
| 00
|
CCCCCCCCCC=O
|
[C][C][C][C][C][C][C][C][C][C][=O]
| 00
|
BrCBr
|
[Br][C][Br]
| 00
|
CCCCCCCCCC(=O)O
|
[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
| 00
|
O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mg+2]
|
[O].[O].[O].[O].[O].[O].[O][=N+1][Branch1][C][O-1][O-1].[O][=N+1][Branch1][C][O-1][O-1].[Mg+2]
| 00
|
CCCCCCCCCOS(=O)(=O)[O-]
|
[C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
| 00
|
CCC(Cl)CCl
|
[C][C][C][Branch1][C][Cl][C][Cl]
| 00
|
C=CC(=O)OCCOC(=O)C=C
|
[C][=C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][=C]
| 00
|
CCCC[P+](CCCC)(CCCC)CCCC
|
[C][C][C][C][P+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C]
| 00
|
CCCCCCCCNC
|
[C][C][C][C][C][C][C][C][N][C]
| 00
|
C=CC(=C)C
|
[C][=C][C][=Branch1][C][=C][C]
| 00
|
CC(C)O
|
[C][C][Branch1][C][C][O]
| 00
|
CCCC(CCC)C(=O)[O-]
|
[C][C][C][C][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][O-1]
| 00
|
CC(C)C[P+](C)(CC(C)C)CC(C)C
|
[C][C][Branch1][C][C][C][P+1][Branch1][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C]
| 00
|
CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
|
[C][C][C][C][C][C][C][C][P+1][Branch1][=Branch2][C][C][C][C][C][C][C][C][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
| 00
|
O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl
|
[O][=P][Branch1][=Branch2][O][C][Branch1][Ring1][C][Cl][C][Cl][Branch1][=Branch2][O][C][Branch1][Ring1][C][Cl][C][Cl][O][C][Branch1][Ring1][C][Cl][C][Cl]
| 00
|
CC(C)CNCC(C)C
|
[C][C][Branch1][C][C][C][N][C][C][Branch1][C][C][C]
| 00
|
NC(=S)NNC(N)=S
|
[N][C][=Branch1][C][=S][N][N][C][Branch1][C][N][=S]
| 00
|
NC(=S)C(N)=S
|
[N][C][=Branch1][C][=S][C][Branch1][C][N][=S]
| 00
|
C[Hg]Cl
|
[C][Hg][Cl]
| 11
|
[Hg+2]
|
[Hg+2]
| 11
|
CCCCCCCCCCCCNC(=N)N
|
[C][C][C][C][C][C][C][C][C][C][C][C][N][C][=Branch1][C][=N][N]
| 00
|
CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC
|
[C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][N][Branch1][Branch1][C][C][C][C][C][C][C][C]
| 00
|
CNC(=O)/C=C(\C)OP(=O)(OC)OC
|
[C][N][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C]
| 00
|
CC=CC(=O)CC
|
[C][C][=C][C][=Branch1][C][=O][C][C]
| 00
|
O=[Cr](=O)([O-])O[Cr](=O)(=O)[O-]
|
[O][=Cr][=Branch1][C][=O][Branch1][C][O-1][O][Cr][=Branch1][C][=O][=Branch1][C][=O][O-1]
| 11
|
O=P(Cl)(Cl)Cl
|
[O][=P][Branch1][C][Cl][Branch1][C][Cl][Cl]
| 00
|
CC(N)CN
|
[C][C][Branch1][C][N][C][N]
| 00
|
CCC(C)O
|
[C][C][C][Branch1][C][C][O]
| 00
|
CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC
|
[C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=N][N][C][C][C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=N][N][C][C][Branch1][Ring1][C][C][C][C][C][C]
| 00
|
CC(O)CN
|
[C][C][Branch1][C][O][C][N]
| 00
|
COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-]
|
[C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][N][/C][Branch1][C][N][=N][/N+1][=Branch1][C][=O][O-1]
| 00
|
CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](OC(C)=O)OC(C)=O
|
[C][C][=Branch1][C][=O][O][Cr][Branch1][C][O][O][C][Branch1][C][C][=O].[C][C][=Branch1][C][=O][O][Cr][Branch1][C][O][O][C][Branch1][C][C][=O].[C][C][=Branch1][C][=O][O][Cr][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]
| 00
|
C=C(C)C(=O)OCCNC(C)(C)C
|
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][C][Branch1][C][C][Branch1][C][C][C]
| 00
|
O=C(O)[C@@H](S)[C@H](S)C(=O)O
|
[O][=C][Branch1][C][O][C@@H1][Branch1][C][S][C@H1][Branch1][C][S][C][=Branch1][C][=O][O]
| 00
|
O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
|
[O][=C][Branch1][Ring2][C][C][S][O][C][C][Branch1][#Branch2][C][O][C][=Branch1][C][=O][C][C][S][Branch1][#Branch2][C][O][C][=Branch1][C][=O][C][C][S][C][O][C][=Branch1][C][=O][C][C][S]
| 11
|
CC(C)(N)CO
|
[C][C][Branch1][C][C][Branch1][C][N][C][O]
| 00
|
CC(C)(CO)CO
|
[C][C][Branch1][C][C][Branch1][Ring1][C][O][C][O]
| 00
|
O=[N+]([O-])C(CO)(CO)CO
|
[O][=N+1][Branch1][C][O-1][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O]
| 00
|
OCC(CO)(CO)COCC(CO)(CO)CO
|
[O][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O]
| 00
|
O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-]
|
[O][=N+1][Branch1][C][O-1][O][C][C][N][Branch1][=Branch2][C][C][O][N+1][=Branch1][C][=O][O-1][C][C][O][N+1][=Branch1][C][=O][O-1]
| 00
|
NC(CO)(CO)CO
|
[N][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O]
| 00
|
CO[Si](CCCS)(OC)OC
|
[C][O][Si][Branch1][Branch1][C][C][C][S][Branch1][Ring1][O][C][O][C]
| 00
|
C[N+](C)=CCl
|
[C][N+1][Branch1][C][C][=C][Cl]
| 00
|
COC(=O)CCC(=O)O
|
[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
| 00
|
O=[Zr](Cl)Cl
|
[O][=Zr][Branch1][C][Cl][Cl]
| 00
|
CN(C)C(=N)NC(=N)N
|
[C][N][Branch1][C][C][C][=Branch1][C][=N][N][C][=Branch1][C][=N][N]
| 00
|
CCCC[Sn](CCCC)(OC(C)=O)OC(C)=O
|
[C][C][C][C][Sn][Branch1][Branch1][C][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O]
| 11
|
CC(C)=CCC[C@H](C)CCO
|
[C][C][Branch1][C][C][=C][C][C][C@H1][Branch1][C][C][C][C][O]
| 00
|
CC(C)CC(O)CC(C)C
|
[C][C][Branch1][C][C][C][C][Branch1][C][O][C][C][Branch1][C][C][C]
| 00
|
C=C(C)C(=O)OCCOP(=O)(O)OCCOC(=O)C(=C)C
|
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C]
| 00
|
CC(C)OS(C)(=O)=O
|
[C][C][Branch1][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O]
| 00
|
C=C(C)OC(C)=O
|
[C][=C][Branch1][C][C][O][C][Branch1][C][C][=O]
| 00
|
CC(O)C#CC(C)O
|
[C][C][Branch1][C][O][C][#C][C][Branch1][C][C][O]
| 00
|
CCCCOCCO
|
[C][C][C][C][O][C][C][O]
| 00
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.