smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
CCCN(CCC)C(=O)SCC | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][S][C][C] | 00
|
N#CCCC#N | [N][#C][C][C][C][#N] | 00
|
CC(Cl)(Cl)C(=O)O | [C][C][Branch1][C][Cl][Branch1][C][Cl][C][=Branch1][C][=O][O] | 00
|
O=C(CCl)CCl | [O][=C][Branch1][Ring1][C][Cl][C][Cl] | 11
|
CC(=O)C(Cl)Cl | [C][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl] | 00
|
CCCCOCCOCCOCCO | [C][C][C][C][O][C][C][O][C][C][O][C][C][O] | 00
|
CCCCCCCC/C=C/C(=O)[O-].CCCCCCCC/C=C/C(=O)[O-] | [C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O-1].[C][C][C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O-1] | 00
|
CCOC(=O)CC(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][C] | 00
|
CCCCCCCCCO | [C][C][C][C][C][C][C][C][C][O] | 00
|
CCCCCCNCCCCCC | [C][C][C][C][C][C][N][C][C][C][C][C][C] | 00
|
ClCCCCl | [Cl][C][C][C][Cl] | 00
|
CCCCCCOC(C)=O | [C][C][C][C][C][C][O][C][Branch1][C][C][=O] | 00
|
CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C] | 00
|
CCOC(C)=O | [C][C][O][C][Branch1][C][C][=O] | 00
|
NCCNCCN | [N][C][C][N][C][C][N] | 00
|
CCOP(=O)(CC)OCC | [C][C][O][P][=Branch1][C][=O][Branch1][Ring1][C][C][O][C][C] | 00
|
NC(=O)CCCCC(N)=O | [N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][C][N][=O] | 00
|
CNC(=O)ON=CC(C)(C)SC | [C][N][C][=Branch1][C][=O][O][N][=C][C][Branch1][C][C][Branch1][C][C][S][C] | 00
|
NN | [N][N] | 00
|
COC(C)(C)C | [C][O][C][Branch1][C][C][Branch1][C][C][C] | 00
|
COC(N)=O | [C][O][C][Branch1][C][N][=O] | 00
|
COC(=O)NN | [C][O][C][=Branch1][C][=O][N][N] | 00
|
CCCCCCCCCCCCCCCCCCOCC(O)CO | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][Branch1][C][O][C][O] | 00
|
CSCCC=O | [C][S][C][C][C][=O] | 00
|
CC(C)(C)C(=O)Cl | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][Cl] | 00
|
CCCCC(CC)COC(=O)Cl | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][Cl] | 00
|
CCCCC(CC)C(=O)[O-] | [C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O-1] | 00
|
C/C=C/C=C/C(=O)[O-] | [C][/C][=C][/C][=C][/C][=Branch1][C][=O][O-1] | 00
|
CCCCCC=CCC(=O)OC | [C][C][C][C][C][C][=C][C][C][=Branch1][C][=O][O][C] | 00
|
CCCCCCCCC(=O)OCC | [C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C] | 00
|
CCCCCCCC#N | [C][C][C][C][C][C][C][C][#N] | 00
|
CCCCCCCCCCCCCC(=O)OCC | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C] | 00
|
CCCCCCC(O)CCOC(C)=O | [C][C][C][C][C][C][C][Branch1][C][O][C][C][O][C][Branch1][C][C][=O] | 00
|
C=CCCCCCCCCO | [C][=C][C][C][C][C][C][C][C][C][O] | 00
|
CCCCCCCCCCCCCCCCN | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N] | 00
|
CNC(=O)NC(O)C(Cl)(Cl)Cl | [C][N][C][=Branch1][C][=O][N][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
CCCCCCC/C=C/C=O | [C][C][C][C][C][C][C][/C][=C][/C][=O] | 00
|
CC/C=C\CC/C=C/C(OCC)OCC | [C][C][/C][=C][\C][C][/C][=C][/C][Branch1][Ring2][O][C][C][O][C][C] | 00
|
C[C@@H](O)C(=O)O | [C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O] | 00
|
CCCCOCCOCCSC#N | [C][C][C][C][O][C][C][O][C][C][S][C][#N] | 00
|
BrCCCBr | [Br][C][C][C][Br] | 00
|
CCCCCCCCCCCCCOS(=O)(=O)[O-] | [C][C][C][C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
O=S(=O)([O-])[O-].[Na+].[Na+] | [O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Na+1].[Na+1] | 00
|
CNCCO | [C][N][C][C][O] | 00
|
CCOC(C)(C)C | [C][C][O][C][Branch1][C][C][Branch1][C][C][C] | 00
|
COC=O | [C][O][C][=O] | 00
|
COC(=O)CCC[N+](C)(C)C | [C][O][C][=Branch1][C][=O][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | 00
|
CC(CC=O)CCCC(C)(C)O | [C][C][Branch1][Ring2][C][C][=O][C][C][C][C][Branch1][C][C][Branch1][C][C][O] | 00
|
CC(C)COC(=O)CCCCC(=O)OCC(C)C | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] | 00
|
CCN(O)CC | [C][C][N][Branch1][C][O][C][C] | 00
|
C=CC(=O)NC(C)C | [C][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | 00
|
[O-][Cl+3]([O-])([O-])[O-] | [O-1][Cl+3][Branch1][C][O-1][Branch1][C][O-1][O-1] | 00
|
CCN(C)N=O | [C][C][N][Branch1][C][C][N][=O] | 00
|
CCCCCO | [C][C][C][C][C][O] | 00
|
CCCN(CCC)N=O | [C][C][C][N][Branch1][Ring2][C][C][C][N][=O] | 00
|
C[N+](C)(C)C | [C][N+1][Branch1][C][C][Branch1][C][C][C] | 00
|
C=C(C)C(=O)OC(C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 00
|
CCCC[N+](CCCC)(CCCC)CCCC | [C][C][C][C][N+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C] | 00
|
CC(=O)CC(=O)OC(C)(C)C | [C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | 00
|
N=C(N)NN | [N][=C][Branch1][C][N][N][N] | 00
|
OCCSSCCO | [O][C][C][S][S][C][C][O] | 00
|
ClCCCCCCCl | [Cl][C][C][C][C][C][C][Cl] | 00
|
[Ba+2] | [Ba+2] | 00
|
C=CCCC | [C][=C][C][C][C] | 00
|
CCOC(=O)CP(=O)(OCC)OCC | [C][C][O][C][=Branch1][C][=O][C][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C] | 00
|
O=C(O)COCC(=O)O | [O][=C][Branch1][C][O][C][O][C][C][=Branch1][C][=O][O] | 00
|
CCCCC | [C][C][C][C][C] | 00
|
N#CC(C#N)=C(C#N)C#N | [N][#C][C][Branch1][Ring1][C][#N][=C][Branch1][Ring1][C][#N][C][#N] | 00
|
C[N+](C)(C)CC(=O)[O-] | [C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O-1] | 00
|
CN(CCO)CCO | [C][N][Branch1][Ring2][C][C][O][C][C][O] | 00
|
C=CC(=O)NCNC(=O)C=C | [C][=C][C][=Branch1][C][=O][N][C][N][C][=Branch1][C][=O][C][=C] | 00
|
N#CSCSC#N | [N][#C][S][C][S][C][#N] | 11
|
CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][P+1][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C] | 00
|
CCCCS | [C][C][C][C][S] | 00
|
C[S+](C)CCC(N)C(=O)O | [C][S+1][Branch1][C][C][C][C][C][Branch1][C][N][C][=Branch1][C][=O][O] | 00
|
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(O)CO | [C][C][C][C][C][C][C@@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O] | 00
|
CCCCCCCC(=O)OCC(O)CO | [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O] | 00
|
CCCCCCCCCCCCCC(=O)OCC(O)CO | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O] | 00
|
C=CCN(CC=C)C(=O)C(Cl)Cl | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl] | 00
|
CCCCCCCCCCCCCCCCO | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O] | 00
|
C=CC(=O)OC | [C][=C][C][=Branch1][C][=O][O][C] | 00
|
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC | [C][C][C][C][C][C][C@@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C] | 00
|
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C | [C][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C] | 00
|
CC[Sn](Br)(CC)CC | [C][C][Sn][Branch1][C][Br][Branch1][Ring1][C][C][C][C] | 11
|
CCC(CO)(CO)COCC(CC)(CO)CO | [C][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][O][C][O] | 00
|
C=C(C)C(=O)OCCCCOC(=O)C(=C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C] | 00
|
CCCCCCCCCCCC(=O)N(CC)CC | [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C] | 00
|
N#CCCOCCOCCC#N | [N][#C][C][C][O][C][C][O][C][C][C][#N] | 00
|
C=CC(=O)OCCCCCCCCCC | [C][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C] | 00
|
CN(C)CCN(C)CCO | [C][N][Branch1][C][C][C][C][N][Branch1][C][C][C][C][O] | 00
|
CCOP(=O)(OCC)OCC | [C][C][O][P][=Branch1][C][=O][Branch1][Ring2][O][C][C][O][C][C] | 00
|
CC(=O)OCCOCCOCCOC(C)=O | [C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][Branch1][C][C][=O] | 00
|
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | [O][C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F] | 00
|
NNCCO | [N][N][C][C][O] | 00
|
CCOP(=S)(OCC)SCSCC | [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][C] | 00
|
C=CC(=O)OCCN(C)C | [C][=C][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C] | 00
|
CCOCC(C)O | [C][C][O][C][C][Branch1][C][C][O] | 00
|
CN(C)CCCN | [C][N][Branch1][C][C][C][C][C][N] | 00
|
COC(C)OC | [C][O][C][Branch1][C][C][O][C] | 00
|
C=CC(=O)OCC | [C][=C][C][=Branch1][C][=O][O][C][C] | 00
|