smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
OCC(O)CS | [O][C][C][Branch1][C][O][C][S] | 00
|
[Be+2] | [Be+2] | 00
|
COCCOCCOCCOCCO | [C][O][C][C][O][C][C][O][C][C][O][C][C][O] | 00
|
CCCCCCCCCCCCCCCCCCCl | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Cl] | 00
|
CC/C(C)=N/O[Si](C)(O/N=C(\C)CC)O/N=C(\C)CC | [C][C][/C][Branch1][C][C][=N][/O][Si][Branch1][C][C][Branch1][=Branch2][O][/N][=C][Branch1][C][\C][C][C][O][/N][=C][Branch1][C][\C][C][C] | 00
|
CC(C)(C)C(=O)C(Cl)Cl | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl] | 00
|
CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O)OC(C)=O | [C][C][C][C][C][C][C][Branch2][Ring1][P][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O] | 00
|
C=CC(C)(CCC=C(C)C)OC=O | [C][=C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][O][C][=O] | 00
|
CCCCCCCCCCCCOC(C)=O | [C][C][C][C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O] | 00
|
CC(C)=CCC/C(C)=C/CC/C(C)=C/CO | [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][O] | 00
|
F[B-](F)(F)F | [F][B-1][Branch1][C][F][Branch1][C][F][F] | 00
|
C=CCOC(=O)CCCCCC | [C][=C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C] | 00
|
O=S(=O)(Cl)Cl | [O][=S][=Branch1][C][=O][Branch1][C][Cl][Cl] | 00
|
C=C(Cl)CSC(=S)N(CC)CC | [C][=C][Branch1][C][Cl][C][S][C][=Branch1][C][=S][N][Branch1][Ring1][C][C][C][C] | 00
|
O=S(=O)([O-])[S-] | [O][=S][=Branch1][C][=O][Branch1][C][O-1][S-1] | 00
|
C=CC(C)=O | [C][=C][C][Branch1][C][C][=O] | 00
|
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-] | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
CC(N)CCCC(C)(C)O | [C][C][Branch1][C][N][C][C][C][C][Branch1][C][C][Branch1][C][C][O] | 00
|
CCCCCCCCCCCCOCCCN | [C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][C][N] | 00
|
O=C([O-])CC(S[Au])C(=O)[O-] | [O][=C][Branch1][C][O-1][C][C][Branch1][Ring1][S][Au][C][=Branch1][C][=O][O-1] | 00
|
CC(C)=O | [C][C][Branch1][C][C][=O] | 00
|
O=NN(CCO)CCO | [O][=N][N][Branch1][Ring2][C][C][O][C][C][O] | 00
|
CCCCN(CCCC)N=O | [C][C][C][C][N][Branch1][Branch1][C][C][C][C][N][=O] | 00
|
OCC(F)(F)F | [O][C][C][Branch1][C][F][Branch1][C][F][F] | 00
|
CC(=O)CN(CC(C)=O)N=O | [C][C][=Branch1][C][=O][C][N][Branch1][#Branch1][C][C][Branch1][C][C][=O][N][=O] | 00
|
CC(=O)C(C)(C)C | [C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] | 00
|
CC(C)CO | [C][C][Branch1][C][C][C][O] | 00
|
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC | [C][C][C][C][O][C][C][O][P][=Branch1][C][=O][Branch1][=Branch2][O][C][C][O][C][C][C][C][O][C][C][O][C][C][C][C] | 00
|
CN(C)CCCCl | [C][N][Branch1][C][C][C][C][C][Cl] | 00
|
CCCC/C=C\CCCCCCCCCC=O | [C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][C][C][=O] | 00
|
CCCC/C=C/CCCCO | [C][C][C][C][/C][=C][/C][C][C][C][O] | 00
|
[N-]=[N+]=[N-] | [N-1][=N+1][=N-1] | 00
|
CCCCN(CCO)CCO | [C][C][C][C][N][Branch1][Ring2][C][C][O][C][C][O] | 00
|
CC(C)CCC(=O)CCC(C)C | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C] | 00
|
CC(=O)OCC(C)C | [C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] | 00
|
CC(C)(O)CCC(C)(C)O | [C][C][Branch1][C][C][Branch1][C][O][C][C][C][Branch1][C][C][Branch1][C][C][O] | 00
|
CCCCCCCCCCCCCC(=O)OC(C)C | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 00
|
CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | 00
|
NC(=O)N[C@@H](CCC(=O)O)C(=O)O | [N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O] | 00
|
CCCCCCCCCCCC(=O)N(C)CC(=O)O | [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O] | 00
|
ON=CC=NO | [O][N][=C][C][=N][O] | 00
|
CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][O][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][O][C][C] | 00
|
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC | [C][C][O][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][S][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C] | 00
|
CCOCCO | [C][C][O][C][C][O] | 00
|
O=P(O)(O)CCCl | [O][=P][Branch1][C][O][Branch1][C][O][C][C][Cl] | 00
|
O=P(OCCCl)(OCCCl)OCCCl | [O][=P][Branch1][Branch1][O][C][C][Cl][Branch1][Branch1][O][C][C][Cl][O][C][C][Cl] | 00
|
CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][P][=Branch1][C][=O][Branch1][N][O][C][C][Branch1][Ring1][C][C][C][C][C][C][O][C][C][Branch1][Ring1][C][C][C][C][C][C] | 00
|
N#CC(Cl)Cl | [N][#C][C][Branch1][C][Cl][Cl] | 00
|
NC(=O)C(Cl)Cl | [N][C][=Branch1][C][=O][C][Branch1][C][Cl][Cl] | 00
|
CC(Cl)C(C)Cl | [C][C][Branch1][C][Cl][C][Branch1][C][C][Cl] | 00
|
C[Si](C)(CCCN)O[Si](C)(C)CCCN | [C][Si][Branch1][C][C][Branch1][Branch1][C][C][C][N][O][Si][Branch1][C][C][Branch1][C][C][C][C][C][N] | 00
|
C=CC(=O)OCCCCO | [C][=C][C][=Branch1][C][=O][O][C][C][C][C][O] | 00
|
CCOC(=O)/C=C(/C)O[AlH3](OC(C)CC)OC(C)CC | [C][C][O][C][=Branch1][C][=O][/C][=C][Branch1][C][/C][O][AlH3][Branch1][Branch2][O][C][Branch1][C][C][C][C][O][C][Branch1][C][C][C][C] | 00
|
O=CN(CCO)CCO | [O][=C][N][Branch1][Ring2][C][C][O][C][C][O] | 00
|
C=CC(=O)OCCCCCCCC | [C][=C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C] | 00
|
CN(C)C | [C][N][Branch1][C][C][C] | 00
|
CC=C(Cl)Cl | [C][C][=C][Branch1][C][Cl][Cl] | 00
|
C=CC(N)=O | [C][=C][C][Branch1][C][N][=O] | 00
|
C=CC(OCC)OCC | [C][=C][C][Branch1][Ring2][O][C][C][O][C][C] | 00
|
C=CC=O | [C][=C][C][=O] | 00
|
CC(=O)N[C@@H](CS)C(=O)O | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][O] | 00
|
C=CC#N | [C][=C][C][#N] | 00
|
[Zn+2] | [Zn+2] | 00
|
C=CCOC(=O)/C=C\C(=O)OCC=C | [C][=C][C][O][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O][C][C][=C] | 00
|
C[SiH](C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C | [C][SiH1][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][O][SiH1][Branch1][C][C][C] | 00
|
O=C(O)C(Br)Br | [O][=C][Branch1][C][O][C][Branch1][C][Br][Br] | 00
|
CC=CC=O | [C][C][=C][C][=O] | 00
|
O=C([O-])P(=O)([O-])[O-] | [O][=C][Branch1][C][O-1][P][=Branch1][C][=O][Branch1][C][O-1][O-1] | 00
|
CCCCO[AlH3](OCCCC)OCCCC | [C][C][C][C][O][AlH3][Branch1][=Branch1][O][C][C][C][C][O][C][C][C][C] | 00
|
C=CS(=O)(=O)[O-] | [C][=C][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
CN(C)CCOCCN(C)C | [C][N][Branch1][C][C][C][C][O][C][C][N][Branch1][C][C][C] | 00
|
CCCOC(=O)NCCCN(C)C | [C][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C] | 00
|
CCCCCCCCCC(C)C=O | [C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C][=O] | 00
|
C=CCCCCCCCCC(=O)OCCCC | [C][=C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C] | 00
|
CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC | [C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C] | 00
|
CCCCCCCCCCCCCCCC[N+](C)(C)CC | [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][C] | 00
|
CC(C#N)CCC#N | [C][C][Branch1][Ring1][C][#N][C][C][C][#N] | 00
|
CC(=O)N[C@@H](CC(C)C)C(=O)O | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O] | 00
|
CCCCCC(O)/C=C/C=O | [C][C][C][C][C][C][Branch1][C][O][/C][=C][/C][=O] | 00
|
CC(=O)NCCCCCC(=O)O | [C][C][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
O=C(O)CCCCCCCCCCCBr | [O][=C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][Br] | 00
|
CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][S][C][C][Branch1][Ring2][C][O][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C] | 00
|
C=C(C)C(=O)OCCCC | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C] | 00
|
CC(C)(C)OC=O | [C][C][Branch1][C][C][Branch1][C][C][O][C][=O] | 00
|
C=C[Si](OCCOC)(OCCOC)OCCOC | [C][=C][Si][Branch1][=Branch1][O][C][C][O][C][Branch1][=Branch1][O][C][C][O][C][O][C][C][O][C] | 00
|
CCCCCCCCCCCl | [C][C][C][C][C][C][C][C][C][C][Cl] | 00
|
CCC(C)(C)OC | [C][C][C][Branch1][C][C][Branch1][C][C][O][C] | 00
|
CCCCCON=O | [C][C][C][C][C][O][N][=O] | 00
|
CN(N=O)C(N)=O | [C][N][Branch1][Ring1][N][=O][C][Branch1][C][N][=O] | 00
|
CC(C)=CCCC(C)CCOC=O | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][C][O][C][=O] | 00
|
CCOC(=O)C(=O)OCC | [C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][O][C][C] | 00
|
CCO[Si](CCCS)(OCC)OCC | [C][C][O][Si][Branch1][Branch1][C][C][C][S][Branch1][Ring2][O][C][C][O][C][C] | 00
|
CCN(CC)C(C)=O | [C][C][N][Branch1][Ring1][C][C][C][Branch1][C][C][=O] | 00
|
O=S(=O)([O-])O.[Na+] | [O][=S][=Branch1][C][=O][Branch1][C][O-1][O].[Na+1] | 00
|
N#C[N-]C#N | [N][#C][N-1][C][#N] | 00
|
ClSC(Cl)(Cl)Cl | [Cl][S][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
CCC=CC#N | [C][C][C][=C][C][#N] | 00
|
CC=CCC#N | [C][C][=C][C][C][#N] | 00
|
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O | [C][C][C][C][C][C][C@@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
N[Pt](N)(Cl)Cl | [N][Pt][Branch1][C][N][Branch1][C][Cl][Cl] | 00
|
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