smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
CCCCN | [C][C][C][C][N] | 00
|
N#CCC#N | [N][#C][C][C][#N] | 00
|
CCNCC | [C][C][N][C][C] | 00
|
CCCCCCCCCC(=O)N(C)C | [C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | 00
|
C=CC(=O)[O-].C=CC(=O)[O-].[Zn+2] | [C][=C][C][=Branch1][C][=O][O-1].[C][=C][C][=Branch1][C][=O][O-1].[Zn+2] | 00
|
CC(CCO)CCCC(C)(C)O | [C][C][Branch1][Ring2][C][C][O][C][C][C][C][Branch1][C][C][Branch1][C][C][O] | 00
|
C=C(C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C] | 00
|
CCCCCl | [C][C][C][C][Cl] | 00
|
OCCBr | [O][C][C][Br] | 00
|
CCCCC/C=C\C=C\C(=O)OCC | [C][C][C][C][C][/C][=C][\C][=C][\C][=Branch1][C][=O][O][C][C] | 00
|
CC(C)CCCO | [C][C][Branch1][C][C][C][C][C][O] | 00
|
CC/C=C/CCCCCCCCCCOC(C)=O | [C][C][/C][=C][/C][C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O] | 00
|
C/C=C/C/C=C\CCCCCCCCOC(C)=O | [C][/C][=C][/C][/C][=C][\C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O] | 00
|
C/C=C/C=C/CCCCCCCO | [C][/C][=C][/C][=C][/C][C][C][C][C][C][C][O] | 00
|
C=CC(=O)OCCCCOC(=O)C=C | [C][=C][C][=Branch1][C][=O][O][C][C][C][C][O][C][=Branch1][C][=O][C][=C] | 00
|
CCCCCCI | [C][C][C][C][C][C][I] | 00
|
CCCCCCCCCCCCCCCBr | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Br] | 00
|
CCOC(=O)CS | [C][C][O][C][=Branch1][C][=O][C][S] | 11
|
CCCOC(=O)C(C)O | [C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O] | 00
|
CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O | [C][C][Branch1][C][O][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O] | 00
|
CC(C)(C#N)/N=N/C(C)(C)C#N | [C][C][Branch1][C][C][Branch1][Ring1][C][#N][/N][=N][/C][Branch1][C][C][Branch1][C][C][C][#N] | 00
|
CC/C=C\C#N | [C][C][/C][=C][\C][#N] | 00
|
CC(C)S | [C][C][Branch1][C][C][S] | 00
|
COP(OC)OC | [C][O][P][Branch1][Ring1][O][C][O][C] | 00
|
C[Se]CC[C@H](N)C(=O)O | [C][Se][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O] | 00
|
CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC | [C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C] | 00
|
CC/C=C\CC/C=C/CO | [C][C][/C][=C][\C][C][/C][=C][/C][O] | 00
|
C=C(C)CCC[C@H](C)CCO | [C][=C][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][O] | 00
|
CCCC(C)C(=O)OCC | [C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C] | 00
|
CN(C)C(=S)SC(=S)N(C)C | [C][N][Branch1][C][C][C][=Branch1][C][=S][S][C][=Branch1][C][=S][N][Branch1][C][C][C] | 00
|
CN(C)C(=S)SSC(=S)N(C)C | [C][N][Branch1][C][C][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][N][Branch1][C][C][C] | 00
|
OC[P+](CO)(CO)CO.OC[P+](CO)(CO)CO | [O][C][P+1][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O].[O][C][P+1][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O] | 00
|
OC[P+](CO)(CO)CO | [O][C][P+1][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O] | 00
|
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-] | [O][=N+1][Branch1][C][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1] | 00
|
CCCC(CC)CCCCCCCN | [C][C][C][C][Branch1][Ring1][C][C][C][C][C][C][C][C][C][N] | 00
|
C=C(C)C(=O)OCC | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C] | 00
|
CCOS(C)(=O)=O | [C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O] | 00
|
COP(=O)(O)OP(=O)(O)OC | [C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C] | 00
|
CCCCC(CC)COCCCN | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][C][C][N] | 00
|
CCCCC(CC)COCCC#N | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][C][C][#N] | 00
|
C[Si](C)(C)O[Si](C)(C)C | [C][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C] | 00
|
C=C(C)CC(C)(C)C | [C][=C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C] | 00
|
CC(C)=CC(C)(C)C | [C][C][Branch1][C][C][=C][C][Branch1][C][C][Branch1][C][C][C] | 00
|
CCC(C=O)CC | [C][C][C][Branch1][Ring1][C][=O][C][C] | 00
|
OCC(Br)=C(Br)CO | [O][C][C][Branch1][C][Br][=C][Branch1][C][Br][C][O] | 00
|
BrC/C=C/CBr | [Br][C][/C][=C][/C][Br] | 00
|
N#CC(Br)Br | [N][#C][C][Branch1][C][Br][Br] | 00
|
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C] | 00
|
C=C(C#N)CCC#N | [C][=C][Branch1][Ring1][C][#N][C][C][C][#N] | 00
|
CCCCOCCOCCOCCOCCO | [C][C][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O] | 00
|
O=S(=O)([O-])CCO | [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][O] | 00
|
C=CCOCC(O)CS(=O)(=O)[O-] | [C][=C][C][O][C][C][Branch1][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
C=C(C)C(=O)O | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O] | 00
|
NS(=O)(=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)F | [N][S][=Branch1][C][=O][=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][F] | 11
|
C=CC(C)CCCC(C)(C)O | [C][=C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O] | 00
|
COC(=O)CCC(=O)OC | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C] | 00
|
COP(=O)(O)OC | [C][O][P][=Branch1][C][=O][Branch1][C][O][O][C] | 00
|
CNC(=O)NC | [C][N][C][=Branch1][C][=O][N][C] | 00
|
Cl[Dy](Cl)Cl | [Cl][Dy][Branch1][C][Cl][Cl] | 00
|
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] | 00
|
CCCSSCCC | [C][C][C][S][S][C][C][C] | 00
|
CC(C)C[C@H](CN)CC(=O)O | [C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][N][C][C][=Branch1][C][=O][O] | 00
|
NCCC(O)(P(=O)(O)O)P(=O)(O)O | [N][C][C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O] | 00
|
NCCCN(CCO)CCO | [N][C][C][C][N][Branch1][Ring2][C][C][O][C][C][O] | 00
|
N#CC(Cl)(Cl)Cl | [N][#C][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
NC(=O)C(Cl)(Cl)Cl | [N][C][=Branch1][C][=O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
CC(=O)C(Cl)(Cl)Cl | [C][C][=Branch1][C][=O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
CCOCCOC(C)=O | [C][C][O][C][C][O][C][Branch1][C][C][=O] | 00
|
CCCCCCBr | [C][C][C][C][C][C][Br] | 00
|
CCNCCO | [C][C][N][C][C][O] | 00
|
FB(F)F | [F][B][Branch1][C][F][F] | 00
|
CCCCOCCCC | [C][C][C][C][O][C][C][C][C] | 00
|
CCCCC(CC)CNCC(CC)CCCC | [C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][C][Branch1][Ring1][C][C][C][C][C][C] | 00
|
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F | [C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F] | 00
|
CN(C)N=O | [C][N][Branch1][C][C][N][=O] | 00
|
CCN(CC)N=O | [C][C][N][Branch1][Ring1][C][C][N][=O] | 00
|
CCC(Cl)CCC(Cl)C(Cl)CC(Cl)C(Cl)C(Cl)CCl | [C][C][C][Branch1][C][Cl][C][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Cl] | 00
|
OC(O)C(Cl)(Cl)Cl | [O][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
CCCC[P+](CC)(CCCC)CCCC.CCOP(=O)([O-])OCC | [C][C][C][C][P+1][Branch1][Ring1][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C].[C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C] | 00
|
CCC(C)(CCCC(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
|
CC/C=C\CCOC(C)=O | [C][C][/C][=C][\C][C][O][C][Branch1][C][C][=O] | 00
|
CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C\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][C][=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][C][C] | 00
|
CCC(O)C(C)(C)C | [C][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C] | 00
|
CCC(C)(C)C(=O)O | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O] | 00
|
ClC(Cl)=C(Cl)Cl | [Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl] | 00
|
ClC(Cl)C(Cl)Cl | [Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Cl] | 00
|
ClCC(Cl)(Cl)Cl | [Cl][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
O=C=NCCCCCCN=C=O | [O][=C][=N][C][C][C][C][C][C][N][=C][=O] | 00
|
CCOC(=O)C(C)O | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O] | 00
|
OCCSCSCCO | [O][C][C][S][C][S][C][C][O] | 00
|
CC(=O)[O-].[Na+] | [C][C][=Branch1][C][=O][O-1].[Na+1] | 00
|
CC(=O)[O-].[K+] | [C][C][=Branch1][C][=O][O-1].[K+1] | 00
|
CC(C)CC(C)(O)C#CC(C)(O)CC(C)C | [C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][O][C][#C][C][Branch1][C][C][Branch1][C][O][C][C][Branch1][C][C][C] | 00
|
CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Sn][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C] | 00
|
O=C(Cl)C(Cl)Cl | [O][=C][Branch1][C][Cl][C][Branch1][C][Cl][Cl] | 00
|
CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C] | 00
|
CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C | [C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C] | 00
|
CN(C)CCC#N | [C][N][Branch1][C][C][C][C][C][#N] | 00
|
CO[Si](CCCNCCN)(OC)OC | [C][O][Si][Branch1][Branch2][C][C][C][N][C][C][N][Branch1][Ring1][O][C][O][C] | 00
|
CC(C)=CCCC(C)=CC(=O)O | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O] | 00
|