smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
O=C(O)CCCC(=O)O | [O][=C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O] | 00
|
C=C(C#N)C(=O)OCC | [C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][O][C][C] | 00
|
CC(C)C(Br)C(=O)NC(N)=O | [C][C][Branch1][C][C][C][Branch1][C][Br][C][=Branch1][C][=O][N][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(C)CCCC(C)NCCC(C)C | [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][N][C][C][C][Branch1][C][C][C] | 00
|
O=S(=O)([O-])CO | [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][O] | 00
|
C=CCCCCCCCC | [C][=C][C][C][C][C][C][C][C][C] | 00
|
CC(=O)C(Cl)C(=O)N(C)C | [C][C][=Branch1][C][=O][C][Branch1][C][Cl][C][=Branch1][C][=O][N][Branch1][C][C][C] | 00
|
COC(=O)CC#N | [C][O][C][=Branch1][C][=O][C][C][#N] | 00
|
CC(C)CCCCCCN | [C][C][Branch1][C][C][C][C][C][C][C][C][N] | 00
|
CC(C)NC(=O)NC(C)C | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | 00
|
CCCCCCCCCCCCCCC(Br)C(=O)O | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][Br][C][=Branch1][C][=O][O] | 00
|
C=CCOCC(O)CO | [C][=C][C][O][C][C][Branch1][C][O][C][O] | 00
|
C=CC(=O)OCCCCCCCC(C)C | [C][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][Branch1][C][C][C] | 00
|
CCCCC(CC)COC(=O)CC#N | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][C][#N] | 00
|
CCCCN(CCCC)CCCC | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][C][C][C][C] | 00
|
O=NN(CCCl)C(=O)NCCCl | [O][=N][N][Branch1][Ring2][C][C][Cl][C][=Branch1][C][=O][N][C][C][Cl] | 00
|
CCO[Si](OCC)(OCC)OCC | [C][C][O][Si][Branch1][Ring2][O][C][C][Branch1][Ring2][O][C][C][O][C][C] | 00
|
CC(C)CC(C)N | [C][C][Branch1][C][C][C][C][Branch1][C][C][N] | 00
|
CCCCCCCCSCCO | [C][C][C][C][C][C][C][C][S][C][C][O] | 00
|
O=C/C(Cl)=C(/Cl)C(=O)O | [O][=C][/C][Branch1][C][Cl][=C][Branch1][C][/Cl][C][=Branch1][C][=O][O] | 11
|
O=C(O)C(Cl)Cl | [O][=C][Branch1][C][O][C][Branch1][C][Cl][Cl] | 00
|
CCCCCC(=O)OCC | [C][C][C][C][C][C][=Branch1][C][=O][O][C][C] | 00
|
CCCCOC(C)=O | [C][C][C][C][O][C][Branch1][C][C][=O] | 00
|
CCCCCCCCCCCCN | [C][C][C][C][C][C][C][C][C][C][C][C][N] | 00
|
CCCCOP(=O)(OCCCC)OCCCC | [C][C][C][C][O][P][=Branch1][C][=O][Branch1][=Branch1][O][C][C][C][C][O][C][C][C][C] | 00
|
CCC(C)(CCC(C)C)C(=O)O | [C][C][C][Branch1][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O] | 00
|
C=CCSSCC=C | [C][=C][C][S][S][C][C][=C] | 11
|
C=C(C)C(=O)O[Sn](CCCC)(CCCC)CCCC | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][Sn][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C] | 00
|
CC(C)CCCC(C)(C)O | [C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O] | 00
|
CCC/C=C/C=O | [C][C][C][/C][=C][/C][=O] | 00
|
CCCOC(C)=O | [C][C][C][O][C][Branch1][C][C][=O] | 00
|
Cl[Yb](Cl)Cl | [Cl][Yb][Branch1][C][Cl][Cl] | 00
|
C=CC(=O)OCCCCCCOC(=O)C=C | [C][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=C] | 11
|
C=CC(C)(C)CC(=O)OC | [C][=C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C] | 00
|
C=CCCCC | [C][=C][C][C][C][C] | 00
|
C=C(C)C(=O)OCCCCCC | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C] | 00
|
N=C(N)N.N=C(N)N.O=C(O)O | [N][=C][Branch1][C][N][N].[N][=C][Branch1][C][N][N].[O][=C][Branch1][C][O][O] | 00
|
CC(C)CC(=O)O | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][O] | 00
|
CCCCCCCCCCCCCCCCC(=O)O | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
NS(=O)(=O)O | [N][S][=Branch1][C][=O][=Branch1][C][=O][O] | 00
|
[PbH2+2] | [PbH2+2] | 00
|
CC(C)(C)N(CCO)CCO | [C][C][Branch1][C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][C][O] | 00
|
CC(CO)CO | [C][C][Branch1][Ring1][C][O][C][O] | 00
|
C=C(C)C(=O)OCCCCCCCCCCCCC | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C] | 00
|
C=C(C)C(=O)OCCC[Si](OC)(OC)OC | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C] | 00
|
C=CC(C)CCC=C(C)C | [C][=C][C][Branch1][C][C][C][C][C][=C][Branch1][C][C][C] | 00
|
C=CCCCCCCCCCCC | [C][=C][C][C][C][C][C][C][C][C][C][C][C] | 00
|
OCC(S)CS | [O][C][C][Branch1][C][S][C][S] | 00
|
C=CCOC(C)=O | [C][=C][C][O][C][Branch1][C][C][=O] | 00
|
CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][Branch1][C][Cl][=C][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C] | 00
|
CCCOC(=O)CCCCC(=O)OCCC | [C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][C] | 00
|
CCCCCCCCCCN | [C][C][C][C][C][C][C][C][C][C][N] | 00
|
CCCCNP(N)(N)=S | [C][C][C][C][N][P][Branch1][C][N][Branch1][C][N][=S] | 00
|
CC(C)OC(=O)CCC(=O)OC(C)C | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 00
|
OC[C@@H](O)[C@@H](O)CO | [O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][O] | 00
|
N[C@@H](CS)C(=O)O | [N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O] | 00
|
CC(C)(O)C(Cl)(Cl)Cl | [C][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
CCC(C)CCCC(C)(C)O | [C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O] | 00
|
NC(CS)C(=O)O | [N][C][Branch1][Ring1][C][S][C][=Branch1][C][=O][O] | 00
|
CC(C)(C)NC(N)=O | [C][C][Branch1][C][C][Branch1][C][C][N][C][Branch1][C][N][=O] | 00
|
CCCCCCCCCCCC[N+](C)(C)C | [C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | 00
|
CCCCCCCCCCCCCC[N+](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] | 00
|
CCO[Si](CCCNC(N)=O)(OCC)OCC | [C][C][O][Si][Branch1][#Branch2][C][C][C][N][C][Branch1][C][N][=O][Branch1][Ring2][O][C][C][O][C][C] | 00
|
CCCCCOC(=O)CCCCC | [C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C] | 00
|
CCCCCCOC(=O)CC | [C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C] | 00
|
CC/C=C\CCOC(=O)C(C)C | [C][C][/C][=C][\C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C] | 00
|
CC/C=C\CCCCCO | [C][C][/C][=C][\C][C][C][C][C][O] | 00
|
CC[N+](C)(CC)CC | [C][C][N+1][Branch1][C][C][Branch1][Ring1][C][C][C][C] | 00
|
O=C(O)CF | [O][=C][Branch1][C][O][C][F] | 00
|
ClCCN(CCCl)CCCl | [Cl][C][C][N][Branch1][Ring2][C][C][Cl][C][C][Cl] | 11
|
CCCCCCCCCCCCCC/C(O)=N\C(CO)CCCCCCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][/C][Branch1][C][O][=N][\C][Branch1][Ring1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C] | 00
|
O=C(Cl)CCl | [O][=C][Branch1][C][Cl][C][Cl] | 00
|
CC(=O)NO | [C][C][=Branch1][C][=O][N][O] | 00
|
[Fe+3] | [Fe+3] | 00
|
CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3] | [C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[C][N][Branch1][C][C][C][=Branch1][C][=S][S-1].[Fe+3] | 00
|
CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC | [C][S][/C][Branch1][C][C][=N][/O][C][=Branch1][C][=O][N][Branch1][C][C][S][N][Branch1][C][C][C][=Branch1][C][=O][O][/N][=C][Branch1][C][\C][S][C] | 00
|
CCBr | [C][C][Br] | 00
|
ClC(Cl)Br | [Cl][C][Branch1][C][Cl][Br] | 00
|
OB(O)O | [O][B][Branch1][C][O][O] | 00
|
O=C(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][=Branch1][C][=O][O] | 00
|
COCC(O)CO | [C][O][C][C][Branch1][C][O][C][O] | 00
|
CC(C)OC(=O)CCCCC(=O)OC(C)C | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 00
|
O=C(O)CC(O)C(=O)O | [O][=C][Branch1][C][O][C][C][Branch1][C][O][C][=Branch1][C][=O][O] | 00
|
C=C(C)C(=O)OCCC[Si](Cl)(Cl)Cl | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][Si][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
CCCCC(CC)(CO)CO | [C][C][C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][O][C][O] | 00
|
CC(C)OCCO | [C][C][Branch1][C][C][O][C][C][O] | 00
|
CN(C)CCCN(C)C | [C][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C] | 00
|
CC(C)CCO | [C][C][Branch1][C][C][C][C][O] | 00
|
C=C(C)C(=O)OCC(C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] | 00
|
C=C(C)C(=O)OCCCCCCCC(C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][Branch1][C][C][C] | 00
|
CC(=O)CCl | [C][C][=Branch1][C][=O][C][Cl] | 00
|
CCCCCCC(=O)OCC | [C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C] | 00
|
CCCC(=O)OCC | [C][C][C][C][=Branch1][C][=O][O][C][C] | 00
|
CCOC(=O)CC | [C][C][O][C][=Branch1][C][=O][C][C] | 00
|
C=CC(=O)NC(C)(C)C | [C][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | 00
|
[Cu+2] | [Cu+2] | 00
|
COC(=O)CCCCC(=O)OC | [C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C] | 00
|
ClCC(Cl)CCl | [Cl][C][C][Branch1][C][Cl][C][Cl] | 00
|
OCCOCCOCCO | [O][C][C][O][C][C][O][C][C][O] | 00
|
Subsets and Splits