smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
Cl[Sn](Cl)(Cl)Cl
|
[Cl][Sn][Branch1][C][Cl][Branch1][C][Cl][Cl]
| 00
|
CC(O)(P(=O)([O-])O)P(=O)([O-])O
|
[C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O]
| 00
|
O=[Si]=O
|
[O][=Si][=O]
| 00
|
CCCCOC(=O)[C@H](C)O
|
[C][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][O]
| 00
|
CCCOC(=O)CC
|
[C][C][C][O][C][=Branch1][C][=O][C][C]
| 00
|
CC(COC(C)(C)C)OCCCO
|
[C][C][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][O][C][C][C][O]
| 00
|
CCOP(=S)(OCC)SCSC(C)(C)C
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][C][Branch1][C][C][Branch1][C][C][C]
| 00
|
CCCCOCCOCCO
|
[C][C][C][C][O][C][C][O][C][C][O]
| 00
|
O=C(O)/C=C/C(=O)O
|
[O][=C][Branch1][C][O][/C][=C][/C][=Branch1][C][=O][O]
| 00
|
O=C(O)/C=C\C(=O)O
|
[O][=C][Branch1][C][O][/C][=C][\C][=Branch1][C][=O][O]
| 00
|
CCC(C)=O
|
[C][C][C][Branch1][C][C][=O]
| 00
|
CCCC(=O)O
|
[C][C][C][C][=Branch1][C][=O][O]
| 00
|
CCCC=O
|
[C][C][C][C][=O]
| 00
|
CCC(=O)OC
|
[C][C][C][=Branch1][C][=O][O][C]
| 00
|
CN=C=S
|
[C][N][=C][=S]
| 00
|
CC(C)=CCO
|
[C][C][Branch1][C][C][=C][C][O]
| 00
|
COP(=O)(OC)O/C(C)=C/C(=O)N(C)C
|
[C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][Branch1][C][C][C]
| 00
|
ClCCOCOCCCl
|
[Cl][C][C][O][C][O][C][C][Cl]
| 00
|
CC(C)=CCl
|
[C][C][Branch1][C][C][=C][Cl]
| 00
|
CN(C)CCCN(C)CCCN(C)C
|
[C][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C][C][C][N][Branch1][C][C][C]
| 00
|
NCCCOCCOCCOCCCN
|
[N][C][C][C][O][C][C][O][C][C][O][C][C][C][N]
| 00
|
CN(C)CCO
|
[C][N][Branch1][C][C][C][C][O]
| 00
|
C[As](C)(=O)O
|
[C][As][Branch1][C][C][=Branch1][C][=O][O]
| 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)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][F]
| 11
|
O=C(O)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][F]
| 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)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][F]
| 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)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][F]
| 00
|
O=S(=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
|
[O][=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]
| 00
|
CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
|
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][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)F
|
[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
|
CCCCOCC(C)O
|
[C][C][C][C][O][C][C][Branch1][C][C][O]
| 00
|
C=C(C)C(=O)OCC[N+](C)(C)C
|
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
| 00
|
CC(C)C(=O)OCC(C)(C)C(O)C(C)C
|
[C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][Branch1][C][C][C]
| 00
|
C=C(C)C#N
|
[C][=C][Branch1][C][C][C][#N]
| 00
|
COP(N)(=O)SC
|
[C][O][P][Branch1][C][N][=Branch1][C][=O][S][C]
| 00
|
CCCCSP(=O)(SCCCC)SCCCC
|
[C][C][C][C][S][P][=Branch1][C][=O][Branch1][=Branch1][S][C][C][C][C][S][C][C][C][C]
| 00
|
CCOC(=O)CCC(C)=O
|
[C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=O]
| 00
|
CNC(=O)CSP(=O)(OC)OC
|
[C][N][C][=Branch1][C][=O][C][S][P][=Branch1][C][=O][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
|
CCOC(=O)CC(C)C
|
[C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C]
| 00
|
CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC
|
[C][C][C][C][C][C][C][C][C][C][C][C][N][Branch1][=N][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
| 00
|
C=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C
|
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C]
| 00
|
O=S(=O)([O-])CC(O)CCl
|
[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][Branch1][C][O][C][Cl]
| 00
|
C=CCOCC(CC)(CO)COCC=C
|
[C][=C][C][O][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][O][C][O][C][C][=C]
| 00
|
CCC(C)(CCC(C)C)C(=O)O[Sn](C)(C)OC(=O)C(C)(CC)CCC(C)C
|
[C][C][C][Branch1][C][C][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][Sn][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][Ring1][C][C][C][C][C][Branch1][C][C][C]
| 00
|
CC(C)CP(=S)([S-])CC(C)C
|
[C][C][Branch1][C][C][C][P][=Branch1][C][=S][Branch1][C][S-1][C][C][Branch1][C][C][C]
| 00
|
CCCCCCCCCCCC#N
|
[C][C][C][C][C][C][C][C][C][C][C][C][#N]
| 00
|
C=C(C)C(=O)OCCOCC
|
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][C]
| 00
|
CCNC(=O)NC(=O)/C(C#N)=N/OC
|
[C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=N][/O][C]
| 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
|
CCCCCCCCCCCCOS(=O)(=O)O.OCCN(CCO)CCO
|
[C][C][C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O].[O][C][C][N][Branch1][Ring2][C][C][O][C][C][O]
| 00
|
C=CCNCC=C
|
[C][=C][C][N][C][C][=C]
| 00
|
CCCCC/C=C/C=C/C=O
|
[C][C][C][C][C][/C][=C][/C][=C][/C][=O]
| 00
|
CCCCCCCCCC
|
[C][C][C][C][C][C][C][C][C][C]
| 00
|
C=C(C)C(=O)OCCCCCCCCCC
|
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C]
| 00
|
C=CC(=O)NC(C)(C)CC(C)=O
|
[C][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][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
|
O=C([O-])C(Cl)Cl
|
[O][=C][Branch1][C][O-1][C][Branch1][C][Cl][Cl]
| 00
|
NNC(=S)NN
|
[N][N][C][=Branch1][C][=S][N][N]
| 00
|
CCCCC/C=C\CCC=O
|
[C][C][C][C][C][/C][=C][\C][C][C][=O]
| 00
|
CCCC(C)C(O)CC
|
[C][C][C][C][Branch1][C][C][C][Branch1][C][O][C][C]
| 00
|
C=C/C(C)=C/C/C=C(\C)CCC=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
|
CCCCCCCCCCCCCCOS(=O)(=O)[O-]
|
[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
|
CCCCCCOC(=O)CCCCC(=O)OCCCCCC
|
[C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C]
| 00
|
CCCCCCCCCC(=O)OC
|
[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C]
| 00
|
OC/C=C/CO
|
[O][C][/C][=C][/C][O]
| 00
|
O=CCCl
|
[O][=C][C][Cl]
| 00
|
CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C
|
[C][C][Branch1][C][C][N][Branch1][=N][C][=Branch1][C][=O][S][C][C][Branch1][C][Cl][=C][Cl][C][Branch1][C][C][C]
| 00
|
NC(N)=O.OO
|
[N][C][Branch1][C][N][=O].[O][O]
| 00
|
CCCCCCCC(=O)Cl
|
[C][C][C][C][C][C][C][C][=Branch1][C][=O][Cl]
| 00
|
CCCCCOC(C)=O
|
[C][C][C][C][C][O][C][Branch1][C][C][=O]
| 00
|
CCCCCCCCCCCCCC
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C]
| 00
|
CCCCCCCCCCCCC
|
[C][C][C][C][C][C][C][C][C][C][C][C][C]
| 00
|
OCCCCCCO
|
[O][C][C][C][C][C][C][O]
| 00
|
C=CCCCCCCCCCCCCCC
|
[C][=C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
| 00
|
CCCCCCCCCCCCCCC
|
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
| 00
|
NC(=O)CI
|
[N][C][=Branch1][C][=O][C][I]
| 00
|
IC(I)I
|
[I][C][Branch1][C][I][I]
| 00
|
C=CCOCC(CO)(COCC=C)COCC=C
|
[C][=C][C][O][C][C][Branch1][Ring1][C][O][Branch1][=Branch1][C][O][C][C][=C][C][O][C][C][=C]
| 00
|
COC(=O)CCCC(=O)O
|
[C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][O]
| 00
|
FC(F)OC(F)(F)C(F)Cl
|
[F][C][Branch1][C][F][O][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Cl]
| 00
|
CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C
|
[C][C][C][N][Branch1][Ring1][C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C]
| 00
|
O=S(=O)(Cl)c1ccccc1
|
[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
COc1cc(O)cc(O)c1
|
[C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2]
| 00
|
O=C(O)[C@H](O)c1ccccc1
|
[O][=C][Branch1][C][O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
Nc1ccccc1S(=O)(=O)O
|
[N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O]
| 00
|
Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
|
[O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl]
| 11
|
CNC(=O)Nc1ccc(Cl)c(Cl)c1
|
[C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
| 00
|
CC(=O)Nc1ccc(C)c(Cl)c1
|
[C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2]
| 00
|
CC(C)N(c1ccccc1)C(C)C
|
[C][C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C]
| 00
|
CCc1cccc(C)c1
|
[C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1]
| 00
|
CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1
|
[C][C][Branch1][C][C][C][C][C][C][C][C][C][O][P][Branch1][=C][O][C][C][C][C][C][C][C][C][Branch1][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
CCOP(=S)(CC)Sc1ccccc1
|
[C][C][O][P][=Branch1][C][=S][Branch1][Ring1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
|
[C][O][C][C][C][C][/C][=Branch1][=Branch1][=N][\O][C][C][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2]
| 00
|
Cc1ccccc1CCO
|
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O]
| 00
|
CC(C)COC(=O)c1ccccc1
|
[C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
| 00
|
Nc1ccc(N)c([N+](=O)[O-])c1
|
[N][C][=C][C][=C][Branch1][C][N][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][#Branch2]
| 00
|
O=C(O)c1cc(Cl)cc(Cl)c1O
|
[O][=C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O]
| 00
|
O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O
|
[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][As][=Branch1][C][=O][Branch1][C][O][O][=C][C][=C][Ring1][#Branch2][O]
| 00
|
C=CCOc1c(Br)cc(Br)cc1Br
|
[C][=C][C][O][C][=C][Branch1][C][Br][C][=C][Branch1][C][Br][C][=C][Ring1][Branch2][Br]
| 00
|
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