smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
CN(CCCl)CCCl | [C][N][Branch1][Ring2][C][C][Cl][C][C][Cl] | 11
|
C=C(Cl)Cl | [C][=C][Branch1][C][Cl][Cl] | 00
|
N=C(N)S(=O)O | [N][=C][Branch1][C][N][S][=Branch1][C][=O][O] | 00
|
C=COC(C)=O | [C][=C][O][C][Branch1][C][C][=O] | 00
|
COP(=O)(OC)OC | [C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C] | 00
|
CCC(C)(O)CCC=C(C)C | [C][C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][Branch1][C][C][C] | 00
|
CC(=O)NCCO | [C][C][=Branch1][C][=O][N][C][C][O] | 00
|
CCCCOCCOC(=O)CCCCCCCCC(=O)OCCOCCCC | [C][C][C][C][O][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][C][C] | 00
|
C=C(C)C(=O)OCCCCCCCCCCCC | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C] | 00
|
CCCCCCCCCCCCCCCC(=O)OC(C)C | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 00
|
NCCCCCCNCCCCCCN | [N][C][C][C][C][C][C][N][C][C][C][C][C][C][N] | 00
|
CC(CC(C)C)=NO | [C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][O] | 00
|
C=CC(=O)OCCC#N | [C][=C][C][=Branch1][C][=O][O][C][C][C][#N] | 00
|
CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC | [C][O][Si][Branch2][Ring1][Ring1][C][C][C][N][C][C][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C][Branch1][Ring1][O][C][O][C] | 00
|
C=C[Si](OCC)(OCC)OCC | [C][=C][Si][Branch1][Ring2][O][C][C][Branch1][Ring2][O][C][C][O][C][C] | 00
|
N#CNC(=N)N | [N][#C][N][C][=Branch1][C][=N][N] | 00
|
CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-] | [C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
CC(=O)C(=O)CC(C)C | [C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][C][Branch1][C][C][C] | 00
|
CCCCN(CC)C(=O)SCCC | [C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][S][C][C][C] | 00
|
Cl[Ni]Cl | [Cl][Ni][Cl] | 00
|
CCCCNC(=N)NC(=N)N | [C][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=N][N] | 00
|
CCOP(=S)(Cl)OCC | [C][C][O][P][=Branch1][C][=S][Branch1][C][Cl][O][C][C] | 00
|
COP(=S)(Cl)OC | [C][O][P][=Branch1][C][=S][Branch1][C][Cl][O][C] | 00
|
CCCCCCOC(=O)C(C)CC | [C][C][C][C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C] | 00
|
Cl[Sb](Cl)Cl | [Cl][Sb][Branch1][C][Cl][Cl] | 11
|
COCC(C)N | [C][O][C][C][Branch1][C][C][N] | 00
|
CNC(=O)ON=C(SC)C(=O)N(C)C | [C][N][C][=Branch1][C][=O][O][N][=C][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | 00
|
CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][P+1][Branch1][#Branch1][C][C][C][C][C][C][Branch1][#Branch1][C][C][C][C][C][C][C][C][C][C][C][C] | 00
|
CCC(CO)(CO)CO | [C][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O] | 00
|
CCC(C)N | [C][C][C][Branch1][C][C][N] | 00
|
COC(C)(C)OC | [C][O][C][Branch1][C][C][Branch1][C][C][O][C] | 00
|
CC(CO)(CO)CO | [C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O] | 00
|
CCC[N+](=O)[O-] | [C][C][C][N+1][=Branch1][C][=O][O-1] | 00
|
CC(C)[N+](=O)[O-] | [C][C][Branch1][C][C][N+1][=Branch1][C][=O][O-1] | 00
|
O=C(O)CC[N+](=O)[O-] | [O][=C][Branch1][C][O][C][C][N+1][=Branch1][C][=O][O-1] | 00
|
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] | 00
|
O=[Bi]Cl | [O][=Bi][Cl] | 00
|
CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC(=O)CCCCCCC/C=C\CCCCCCCC | [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C] | 00
|
CCCCCCCC/C=C\CCCCCCCCOCCO | [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][O][C][C][O] | 00
|
CCCCCCCC/C=C\CCCCCCCC(=O)OCCO | [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][O] | 00
|
O=C(O)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][F] | 00
|
[Br-].[Na+] | [Br-1].[Na+1] | 00
|
CC(CO)(CO)[N+](=O)[O-] | [C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N+1][=Branch1][C][=O][O-1] | 00
|
CCC(C)(C)O | [C][C][C][Branch1][C][C][Branch1][C][C][O] | 00
|
CC(CC=O)CC(C)(C)C | [C][C][Branch1][Ring2][C][C][=O][C][C][Branch1][C][C][Branch1][C][C][C] | 00
|
CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-] | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
CCCCCCCCCCCCCOP(=O)(O)O | [C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O] | 00
|
N#C/C=C/C#N | [N][#C][/C][=C][/C][#N] | 00
|
CC(C)NC(C)C | [C][C][Branch1][C][C][N][C][Branch1][C][C][C] | 00
|
CC(C)N=C=NC(C)C | [C][C][Branch1][C][C][N][=C][=N][C][Branch1][C][C][C] | 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
|
O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl | [O][=C][Branch1][=C][N][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl][N][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
CC[C@@H](N)CO | [C][C][C@@H1][Branch1][C][N][C][O] | 00
|
CC=C(CC)C(=O)NC(N)=O | [C][C][=C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O] | 00
|
CC(O)CN(CC(C)O)CC(C)O | [C][C][Branch1][C][O][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O] | 00
|
C=CC(=O)OCC(C)O | [C][=C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O] | 00
|
CC(C)=CCCC(C)C=O | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][=O] | 00
|
CC(C)CCOC(=O)CC(C)C | [C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C] | 00
|
CCCCN(CCCC)C(=O)N(CCCC)CCCC | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][C][C][C][C][C] | 00
|
CN(C)NC(=O)CCC(=O)O | [C][N][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O] | 00
|
OCCCCC(O)CO | [O][C][C][C][C][C][Branch1][C][O][C][O] | 00
|
CCCCCCCCOS(=O)(=O)[O-] | [C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
CCCCCCCCCCOS(=O)(=O)[O-] | [C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
CCCCP(CCCC)CCCC | [C][C][C][C][P][Branch1][Branch1][C][C][C][C][C][C][C][C] | 00
|
CCOC(=N)CC(=O)OCC | [C][C][O][C][=Branch1][C][=N][C][C][=Branch1][C][=O][O][C][C] | 00
|
N[C@@H](CSCCCO)C(=O)O | [N][C@@H1][Branch1][#Branch1][C][S][C][C][C][O][C][=Branch1][C][=O][O] | 00
|
N=C(N)NCCCCNC(=N)N | [N][=C][Branch1][C][N][N][C][C][C][C][N][C][=Branch1][C][=N][N] | 00
|
CCN(CC)N(O)N=O.CCNCC | [C][C][N][Branch1][Ring1][C][C][N][Branch1][C][O][N][=O].[C][C][N][C][C] | 00
|
O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O | [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O] | 00
|
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)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][P][N-1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | 00
|
CCCCCC(=O)O | [C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
O=C(O)CCCCC(=O)O | [O][=C][Branch1][C][O][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
CCCCCC=O | [C][C][C][C][C][C][=O] | 00
|
CCCCCC/C=C/CCCCCCCC(=O)O | [C][C][C][C][C][C][/C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
CCCCCCCCCCCCCCCC(=O)O | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl | [O][=C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
CCCCCCC(=O)O | [C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
CCCC(=O)CC | [C][C][C][C][=Branch1][C][=O][C][C] | 00
|
CC(C)C#N | [C][C][Branch1][C][C][C][#N] | 00
|
CC[N+](=O)[O-] | [C][C][N+1][=Branch1][C][=O][O-1] | 00
|
CCCC[N+](=O)[O-] | [C][C][C][C][N+1][=Branch1][C][=O][O-1] | 00
|
CNC(=O)O/N=C/C(C)(C)S(C)=O | [C][N][C][=Branch1][C][=O][O][/N][=C][/C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=O] | 00
|
II | [I][I] | 00
|
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C | [C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | 00
|
O=C(O)CCC(=O)O | [O][=C][Branch1][C][O][C][C][C][=Branch1][C][=O][O] | 00
|
CCCCC(CC)COC(=O)CS | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][S] | 00
|
C=CC(=O)[O-] | [C][=C][C][=Branch1][C][=O][O-1] | 00
|
C=CC[N+](C)(C)CC=C | [C][=C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][=C] | 00
|
CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C | [C][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][C][/C][=C][/C][C@@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C] | 00
|
COC(C)(C)CCC[C@H](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@H1][Branch1][C][C][C][/C][=C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 00
|
CCCCCCCCS(=O)(=O)Cl | [C][C][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][Cl] | 00
|
O=C([O-])C(Cl)(Cl)Cl | [O][=C][Branch1][C][O-1][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
CCC(CC)C(=O)O | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][O] | 00
|
CCC(CO)(CO)[N+](=O)[O-] | [C][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N+1][=Branch1][C][=O][O-1] | 00
|
CCC(CC)CO | [C][C][C][Branch1][Ring1][C][C][C][O] | 00
|
O=C(CCl)NCO | [O][=C][Branch1][Ring1][C][Cl][N][C][O] | 00
|
SCCCCCCCCS | [S][C][C][C][C][C][C][C][C][S] | 00
|
CC(=O)OC(C)C | [C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 00
|
C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C | [C][=C][C][Branch1][C][C][Branch1][C][O][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C] | 00
|
CCCCCCCCCCCCCCN(C)C | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][N][Branch1][C][C][C] | 00
|
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