smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
C=CCOC(=O)COCCC(C)C | [C][=C][C][O][C][=Branch1][C][=O][C][O][C][C][C][Branch1][C][C][C] | 00
|
CCOC(=S)SSC(=S)OCC | [C][C][O][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][O][C][C] | 00
|
CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC | [C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][O][C][C][C][C][C][C][C][C][C][C][C][C][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C] | 00
|
CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C] | 00
|
CCCCCCCOC(=O)CCC | [C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C] | 00
|
CCOP(=S)(OCC)OP(=S)(OCC)OCC | [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C] | 00
|
CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C | [C][C][Branch1][C][C][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][C][Branch1][C][C][C] | 00
|
CCC(O)OCCCOC | [C][C][C][Branch1][C][O][O][C][C][C][O][C] | 00
|
CC(N)=O | [C][C][Branch1][C][N][=O] | 00
|
CC=O | [C][C][=O] | 00
|
COC(=O)/C=C\C(=O)OC | [C][O][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O][C] | 00
|
CC#N | [C][C][#N] | 00
|
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O | [N][C@@H1][Branch2][Branch1][=Branch2][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring2][Ring1][C][S][S][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | 00
|
CCOC(=O)CC(C(C)=O)C(C)=O | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][=O] | 00
|
C=C(C)C(=O)OCC(C)(C)COC(=O)C(=C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C] | 00
|
C=C[Si](OC)(OC)OC | [C][=C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C] | 00
|
CCCCCCCCCCCCCCCCCC(=O)[O-].OCC[NH+](CCO)CCO | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1].[O][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][O] | 00
|
CN(C)CCN(C)CCN(C)C | [C][N][Branch1][C][C][C][C][N][Branch1][C][C][C][C][N][Branch1][C][C][C] | 00
|
CCCCSCCCC | [C][C][C][C][S][C][C][C][C] | 00
|
OCCO | [O][C][C][O] | 00
|
CCN(N=O)C(N)=O | [C][C][N][Branch1][Ring1][N][=O][C][Branch1][C][N][=O] | 00
|
O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | [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][O] | 00
|
CCCCC/C=C\C/C=C\CCCCCCCC(=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] | 00
|
COS(C)(=O)=O | [C][O][S][Branch1][C][C][=Branch1][C][=O][=O] | 00
|
C=C(C)C(=O)OC | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C] | 00
|
CN(N=O)C(=N)N[N+](=O)[O-] | [C][N][Branch1][Ring1][N][=O][C][=Branch1][C][=N][N][N+1][=Branch1][C][=O][O-1] | 11
|
CCN(CC)CCO | [C][C][N][Branch1][Ring1][C][C][C][C][O] | 00
|
O=[N+]([O-])[O-].[NH4+] | [O][=N+1][Branch1][C][O-1][O-1].[NH4+1] | 00
|
O=C(O)CS | [O][=C][Branch1][C][O][C][S] | 00
|
CC(CO)(CO)C(=O)O | [C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][=Branch1][C][=O][O] | 00
|
OCCOCCOCCOCCOCCO | [O][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O] | 00
|
NCCS | [N][C][C][S] | 00
|
O[C@@H]([C@H](O)[C@H](O)CBr)[C@H](O)CBr | [O][C@@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Br][C@H1][Branch1][C][O][C][Br] | 00
|
CCCCCCCCN(C)CCCCCCCC | [C][C][C][C][C][C][C][C][N][Branch1][C][C][C][C][C][C][C][C][C][C] | 00
|
C=COCCOCCOC=C | [C][=C][O][C][C][O][C][C][O][C][=C] | 00
|
CN(C)CCCNCCC#N | [C][N][Branch1][C][C][C][C][C][N][C][C][C][#N] | 00
|
C=CC(=O)OCCOCCOCC | [C][=C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C] | 00
|
CO[Si](C)(OC)OC | [C][O][Si][Branch1][C][C][Branch1][Ring1][O][C][O][C] | 00
|
CN(C)P(=O)(N(C)C)N(C)C | [C][N][Branch1][C][C][P][=Branch1][C][=O][Branch1][=Branch1][N][Branch1][C][C][C][N][Branch1][C][C][C] | 00
|
CCCCCC(N)=O | [C][C][C][C][C][C][Branch1][C][N][=O] | 00
|
CCCCCCC(O)CCCCCCCCCCC(=O)OC | [C][C][C][C][C][C][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C] | 00
|
CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC | [C][C][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][C][C] | 00
|
CC(C)OC(=S)[S-] | [C][C][Branch1][C][C][O][C][=Branch1][C][=S][S-1] | 00
|
CNC(=O)ON=C(C)SC | [C][N][C][=Branch1][C][=O][O][N][=C][Branch1][C][C][S][C] | 00
|
CCCOC(OCCC)OCCC | [C][C][C][O][C][Branch1][Branch1][O][C][C][C][O][C][C][C] | 00
|
COC(=O)CCCCC(=O)O | [C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
CC[N+](CC)(CC)CC | [C][C][N+1][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][C] | 00
|
CCOC(=O)CC(=O)CCl | [C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Cl] | 00
|
C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C] | 00
|
CNC(=O)CSP(=S)(OC)OC | [C][N][C][=Branch1][C][=O][C][S][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][C] | 00
|
BrC(Br)C(Br)(Br)Br | [Br][C][Branch1][C][Br][C][Branch1][C][Br][Branch1][C][Br][Br] | 11
|
CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO | [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][O] | 00
|
CCOC(=O)CBr | [C][C][O][C][=Branch1][C][=O][C][Br] | 00
|
CCCC(=O)OCCC(C)C | [C][C][C][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][C] | 00
|
O=[Se](O)O | [O][=Se][Branch1][C][O][O] | 11
|
NC(N)=[Se] | [N][C][Branch1][C][N][=Se] | 00
|
O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | [O][=C][Branch1][C][O-1][C@H1][Branch1][C][O][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)CCCCCCCCCCCCCCC(=O)O | [C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
CCOS(=O)(=O)OCC | [C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C] | 00
|
C=CC(=O)CCCCC | [C][=C][C][=Branch1][C][=O][C][C][C][C][C] | 00
|
C=CC(C)(CCC=C(C)C)OC(=O)CC(C)C | [C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C] | 00
|
CNC(C)=O | [C][N][C][Branch1][C][C][=O] | 00
|
C=C(C)CS(=O)(=O)[O-] | [C][=C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
CCCCOC(=O)CCS | [C][C][C][C][O][C][=Branch1][C][=O][C][C][S] | 00
|
CCCCCCCCOCCCN | [C][C][C][C][C][C][C][C][O][C][C][C][N] | 00
|
CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C | [C][C][Branch1][C][C][O][P][=Branch1][C][=O][Branch2][Ring1][Ring2][C][P][=Branch1][C][=O][Branch1][#Branch1][O][C][Branch1][C][C][C][O][C][Branch1][C][C][C][O][C][Branch1][C][C][C] | 00
|
C=CC(=O)NCOCC(C)C | [C][=C][C][=Branch1][C][=O][N][C][O][C][C][Branch1][C][C][C] | 00
|
CCCCCCCCC | [C][C][C][C][C][C][C][C][C] | 00
|
CCOC(=O)N(C)N=O | [C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][N][=O] | 00
|
CNCCS(=O)(=O)[O-] | [C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
CCO[Si](CCCCl)(OCC)OCC | [C][C][O][Si][Branch1][Branch1][C][C][C][Cl][Branch1][Ring2][O][C][C][O][C][C] | 00
|
CCCCCCCCCCCC(C)=O | [C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][=O] | 00
|
CCOC(=O)CCC(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C] | 00
|
FC(F)(F)C(Cl)(Cl)Cl | [F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
N#CCC(=O)O | [N][#C][C][C][=Branch1][C][=O][O] | 00
|
CCSCC | [C][C][S][C][C] | 00
|
ClCCl | [Cl][C][Cl] | 00
|
C=CCOC(=O)C(=C)C | [C][=C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C] | 00
|
OCC(Br)CBr | [O][C][C][Branch1][C][Br][C][Br] | 00
|
NCCCC(=O)O | [N][C][C][C][C][=Branch1][C][=O][O] | 00
|
CCC(C)C=O | [C][C][C][Branch1][C][C][C][=O] | 00
|
C[Si](C)(C)Cl | [C][Si][Branch1][C][C][Branch1][C][C][Cl] | 00
|
CCC(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)C(C)Cl | [C][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][C][Cl] | 00
|
O=[N+]([O-])C(Cl)(Cl)Cl | [O][=N+1][Branch1][C][O-1][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
CCC(=O)[O-].CCC(=O)[O-] | [C][C][C][=Branch1][C][=O][O-1].[C][C][C][=Branch1][C][=O][O-1] | 00
|
O=C([O-])CCl | [O][=C][Branch1][C][O-1][C][Cl] | 00
|
OCCCO | [O][C][C][C][O] | 00
|
CC(C)=CCCC(C)CC=O | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][C][=O] | 00
|
COCC(C)OC(C)=O | [C][O][C][C][Branch1][C][C][O][C][Branch1][C][C][=O] | 00
|
O=C(O)CCCCCCCCCC(=O)O | [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
CCCCCSCCCCC | [C][C][C][C][C][S][C][C][C][C][C] | 00
|
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C | [C][=C][C][=Branch1][C][=O][O][C][C][Branch1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][C][O][C][=Branch1][C][=O][C][=C] | 00
|
CC(S)C(C)S | [C][C][Branch1][C][S][C][Branch1][C][C][S] | 00
|
CCCCCC/C=C/C=O | [C][C][C][C][C][C][/C][=C][/C][=O] | 00
|
CCCC(=O)OC | [C][C][C][C][=Branch1][C][=O][O][C] | 00
|
CC(CN(CCN(CC(C)OCCO)CC(C)OCCO)CC(C)OCCO)OCCO | [C][C][Branch2][Ring2][=Branch1][C][N][Branch2][Ring1][Branch2][C][C][N][Branch1][#Branch2][C][C][Branch1][C][C][O][C][C][O][C][C][Branch1][C][C][O][C][C][O][C][C][Branch1][C][C][O][C][C][O][O][C][C][O] | 00
|
O=[Se]=O | [O][=Se][=O] | 11
|
ClC/C=C\CCl | [Cl][C][/C][=C][\C][Cl] | 00
|
CC(C)(C)C(=O)C(=O)O | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O] | 00
|
CCOC(=O)NC(O)C(Cl)(Cl)Cl | [C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
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