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
|