smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
O=C(CS)OCCOC(=O)CS | [O][=C][Branch1][Ring1][C][S][O][C][C][O][C][=Branch1][C][=O][C][S] | 11
|
CCN(CC)C(=O)N(CC)CC | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C] | 00
|
C=C(C)CCl | [C][=C][Branch1][C][C][C][Cl] | 00
|
CCCCCCCCCCl | [C][C][C][C][C][C][C][C][C][Cl] | 00
|
CCCCCCCCCCCCCl | [C][C][C][C][C][C][C][C][C][C][C][C][Cl] | 00
|
CCCCCCCCCCCC(=O)N(CCO)CCO | [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][O] | 00
|
C=CC(C)(CCC=C(C)C)OC(C)=O | [C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][O][C][Branch1][C][C][=O] | 00
|
OCC(CO)(CO)CO | [O][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O] | 00
|
CCCCC(=O)Cl | [C][C][C][C][C][=Branch1][C][=O][Cl] | 00
|
CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@@H](O)CC(=O)C(=O)O | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O] | 00
|
CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O | [C][C][C][C][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][/C][=C][/C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@][Branch1][C][N][Branch1][Ring1][C][O][C][=Branch1][C][=O][O] | 00
|
CCC(=O)OCCC(C)CCC=C(C)C | [C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C] | 00
|
CCCCCCCCCCCC(=O)O.OCCN(CCO)CCO | [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O].[O][C][C][N][Branch1][Ring2][C][C][O][C][C][O] | 00
|
CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC | [C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C] | 00
|
CCCCCCCCCCOC(C)=O | [C][C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O] | 00
|
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] | 00
|
CCC(C)Br | [C][C][C][Branch1][C][C][Br] | 00
|
N#CCBr | [N][#C][C][Br] | 00
|
O=C(O)CBr | [O][=C][Branch1][C][O][C][Br] | 00
|
O=S(=O)(O)F | [O][=S][=Branch1][C][=O][Branch1][C][O][F] | 00
|
O=C(Cl)/C=C/C(=O)Cl | [O][=C][Branch1][C][Cl][/C][=C][/C][=Branch1][C][=O][Cl] | 00
|
CCCCCCCCOC(C)=O | [C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O] | 00
|
O=C(O)CCSCCC(=O)O | [O][=C][Branch1][C][O][C][C][S][C][C][C][=Branch1][C][=O][O] | 00
|
CC(C[N+](C)(C)C)OC(N)=O | [C][C][Branch1][#Branch2][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][Branch1][C][N][=O] | 00
|
FC(F)(F)C(Cl)Br | [F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][Cl][Br] | 00
|
CCC(C)C(C)(COC(N)=O)COC(N)=O | [C][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][Branch2][C][O][C][Branch1][C][N][=O][C][O][C][Branch1][C][N][=O] | 00
|
OC[C@@H](O)[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@H1][Branch1][C][O][C][O] | 00
|
CC(O)CCO | [C][C][Branch1][C][O][C][C][O] | 00
|
O=C(O)CCS | [O][=C][Branch1][C][O][C][C][S] | 00
|
N=C(N)N[N+](=O)[O-] | [N][=C][Branch1][C][N][N][N+1][=Branch1][C][=O][O-1] | 00
|
CC(C)(C)OOC(C)(C)C | [C][C][Branch1][C][C][Branch1][C][C][O][O][C][Branch1][C][C][Branch1][C][C][C] | 00
|
CCCCNCCCC | [C][C][C][C][N][C][C][C][C] | 00
|
CCCCN(CCO)CCCC | [C][C][C][C][N][Branch1][Ring2][C][C][O][C][C][C][C] | 00
|
CC(C)(C)NCCNC(C)(C)C | [C][C][Branch1][C][C][Branch1][C][C][N][C][C][N][C][Branch1][C][C][Branch1][C][C][C] | 00
|
CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\C)CCC=C(C)C | [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C] | 00
|
CN(C)CCOCCO | [C][N][Branch1][C][C][C][C][O][C][C][O] | 00
|
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI | [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][C][I] | 00
|
CC/C=C\CCOC(=O)CC | [C][C][/C][=C][\C][C][O][C][=Branch1][C][=O][C][C] | 00
|
CO[PH](=O)OC | [C][O][PH1][=Branch1][C][=O][O][C] | 00
|
C=CC(C)(CCC=C(C)C)OC(=O)CC | [C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C] | 00
|
CCOC(=O)CC([O-])C(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][O-1][C][=Branch1][C][=O][O][C][C] | 00
|
C=CC(=O)OCC(C)OCC(C)OCC(C)OC(=O)C=C | [C][=C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C] | 00
|
C/C=C(/C)C#N | [C][/C][=C][Branch1][C][/C][C][#N] | 00
|
C=CC(=O)OCC[N+](C)(C)C | [C][=C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | 00
|
CCCCCC(CO)CCC | [C][C][C][C][C][C][Branch1][Ring1][C][O][C][C][C] | 00
|
CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O | [C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][Branch1][C][O][C][Branch1][C][O][C][O][S][Branch1][C][C][=Branch1][C][=O][=O] | 00
|
C=CCN(CC=C)CC=C | [C][=C][C][N][Branch1][Ring2][C][C][=C][C][C][=C] | 00
|
O=C(NCO)NCO | [O][=C][Branch1][Ring2][N][C][O][N][C][O] | 00
|
CC(C)(Cl)Cl | [C][C][Branch1][C][C][Branch1][C][Cl][Cl] | 00
|
CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | 00
|
C=CCCC#N | [C][=C][C][C][C][#N] | 00
|
C=CC/C=C/C | [C][=C][C][/C][=C][/C] | 00
|
CCCCOC(=O)CC | [C][C][C][C][O][C][=Branch1][C][=O][C][C] | 00
|
CCSC(=O)N(CC(C)C)CC(C)C | [C][C][S][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C] | 00
|
CCCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][C] | 00
|
CCCCCCCCCCC=O | [C][C][C][C][C][C][C][C][C][C][C][=O] | 00
|
CCCCCCCCCCCCC(=O)O | [C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
O=C(O)CCCCCCCCCCCC(=O)O | [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
O=C(CCl)C(Cl)Cl | [O][=C][Branch1][Ring1][C][Cl][C][Branch1][C][Cl][Cl] | 11
|
CCCCCCCC(=O)N(C)C | [C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | 00
|
CN(C)CCCCCCN(C)C | [C][N][Branch1][C][C][C][C][C][C][C][C][N][Branch1][C][C][C] | 00
|
N#C[Au-]C#N | [N][#C][Au-1][C][#N] | 00
|
ClC(Cl)(Cl)Cl | [Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
CCC(Br)(CC)C(=O)NC(N)=O | [C][C][C][Branch1][C][Br][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O] | 00
|
CC(O)C(C)O | [C][C][Branch1][C][O][C][Branch1][C][C][O] | 00
|
CCCCCCCCCCCCCCCCCBr | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Br] | 00
|
C/C=C(\C)C(C)=O | [C][/C][=C][Branch1][C][\C][C][Branch1][C][C][=O] | 00
|
CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC | [C][C][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][C][C] | 00
|
CCCSC(=O)Cl | [C][C][C][S][C][=Branch1][C][=O][Cl] | 00
|
CC(O)COC(C)(C)C | [C][C][Branch1][C][O][C][O][C][Branch1][C][C][Branch1][C][C][C] | 00
|
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br | [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][C][Branch1][C][F][Branch1][C][F][Br] | 00
|
C=CCCCCCCCCC(=O)OC | [C][=C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C] | 00
|
CC(O)C(=O)O | [C][C][Branch1][C][O][C][=Branch1][C][=O][O] | 00
|
CCC(=O)C(=O)CC | [C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C] | 00
|
ClC=CCCl | [Cl][C][=C][C][Cl] | 00
|
NCCS(=O)(=O)O | [N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O] | 00
|
CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C | [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][O][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][C][C][C] | 00
|
CCCCCCCN | [C][C][C][C][C][C][C][N] | 00
|
CCOP(O)OCC | [C][C][O][P][Branch1][C][O][O][C][C] | 00
|
C[Si](C)(C)O[Si](O)(O)O | [C][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][O][Branch1][C][O][O] | 00
|
C=C(C)C(=O)OCCOP(=O)(O)O | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O] | 00
|
FC(Cl)(Cl)C(F)(Cl)Cl | [F][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][F][Branch1][C][Cl][Cl] | 00
|
CCC(CC)C(C)CCOC(C)=O | [C][C][C][Branch1][Ring1][C][C][C][Branch1][C][C][C][C][O][C][Branch1][C][C][=O] | 00
|
O=CCCCC=O | [O][=C][C][C][C][C][=O] | 11
|
N#C[Fe-2](C#N)(C#N)(C#N)(C#N)N=O | [N][#C][Fe-2][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][Branch1][Ring1][C][#N][N][=O] | 00
|
C#CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C | [C][#C][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][C][/C][=C][/C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C] | 00
|
COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C | [C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 00
|
CCCCCCCCCCC(CO)CCCCCCCC | [C][C][C][C][C][C][C][C][C][C][C][Branch1][Ring1][C][O][C][C][C][C][C][C][C][C] | 00
|
CN(C)C(=S)[S-] | [C][N][Branch1][C][C][C][=Branch1][C][=S][S-1] | 00
|
C=CC(=O)NCOCCCC | [C][=C][C][=Branch1][C][=O][N][C][O][C][C][C][C] | 00
|
CCCCCCCCCC#N | [C][C][C][C][C][C][C][C][C][C][#N] | 00
|
ClCCCCBr | [Cl][C][C][C][C][Br] | 00
|
CCCCCCCCCCCBr | [C][C][C][C][C][C][C][C][C][C][C][Br] | 00
|
CCCCCCCCCBr | [C][C][C][C][C][C][C][C][C][Br] | 00
|
CCCCCCOC(=O)CCCCC | [C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C] | 00
|
O=C(O)C(F)(F)C(F)(F)C(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][Branch1][C][O][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][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F] | 00
|
CC=C(C)C(=O)OCCC(C)CCC=C(C)C | [C][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C] | 00
|
C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F | [C][=C][Branch1][C][C][C][=Branch1][C][=O][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][F] | 00
|
CCCCCCOC(=O)CCC | [C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C] | 00
|
CCCCCCCCCCCCSC#N | [C][C][C][C][C][C][C][C][C][C][C][C][S][C][#N] | 00
|
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