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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