smiles
stringlengths 2
322
| selfies
stringlengths 6
952
| target
class label 2
classes |
|---|---|---|
CC(C)N(CCO)C(C)C | [C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][Branch1][C][C][C] | 00
|
CCC(C)=NO | [C][C][C][Branch1][C][C][=N][O] | 00
|
CCC(=O)CC | [C][C][C][=Branch1][C][=O][C][C] | 00
|
CCCC(C)CC | [C][C][C][C][Branch1][C][C][C][C] | 00
|
CCOP(=O)([O-])C(N)=O | [C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][N][=O] | 00
|
C=C(C)C(=O)OCCN(C)C | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C] | 00
|
CCCOCCO | [C][C][C][O][C][C][O] | 00
|
COC(=O)CCS | [C][O][C][=Branch1][C][=O][C][C][S] | 00
|
N=C(N)NN.N=C(N)NN | [N][=C][Branch1][C][N][N][N].[N][=C][Branch1][C][N][N][N] | 00
|
CCCCCCC#CC(=O)OC | [C][C][C][C][C][C][C][#C][C][=Branch1][C][=O][O][C] | 00
|
CCCCCC/C=C/C(=O)OC | [C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][O][C] | 00
|
CCCCCCCC(=O)OCCCCCC | [C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C] | 00
|
CCCCCCCC/C=C\CCCCCCCC(=O)OCC | [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C] | 00
|
C/C=C/C=C/CO | [C][/C][=C][/C][=C][/C][O] | 00
|
O=C(O)CCCCCCC(=O)O | [O][=C][Branch1][C][O][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
CCCCCCCCCCCCCBr | [C][C][C][C][C][C][C][C][C][C][C][C][C][Br] | 00
|
CCCCOC(O)CC | [C][C][C][C][O][C][Branch1][C][O][C][C] | 00
|
CCCCCCCCCCCCOS(=O)(=O)[O-] | [C][C][C][C][C][C][C][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
CCCCC(CC)COS(=O)(=O)[O-] | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
CC(C)(CO)[C@@H](O)C(=O)NCCCO | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][O] | 00
|
C/C=C(\C)C(=O)OC/C=C(\C)CCC=C(C)C | [C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C] | 00
|
CCCCCOC(=O)CCCC | [C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C] | 00
|
CC(C)=CC(=O)O | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O] | 00
|
CCCCCCCCC(=O)Cl | [C][C][C][C][C][C][C][C][C][=Branch1][C][=O][Cl] | 00
|
CCCCCC(C)N.CCCCCC(C)N | [C][C][C][C][C][C][Branch1][C][C][N].[C][C][C][C][C][C][Branch1][C][C][N] | 00
|
CC=CC=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\CCOC(C)OCC | [C][C][/C][=C][\C][C][O][C][Branch1][C][C][O][C][C] | 00
|
COC(=O)C(Cl)C(=O)OC | [C][O][C][=Branch1][C][=O][C][Branch1][C][Cl][C][=Branch1][C][=O][O][C] | 00
|
NCCC[C@H](N)C(=O)O | [N][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O] | 00
|
CC(C)(C)N | [C][C][Branch1][C][C][Branch1][C][C][N] | 00
|
NCCOCCO | [N][C][C][O][C][C][O] | 00
|
C=CCCCCCCCCC=O | [C][=C][C][C][C][C][C][C][C][C][C][=O] | 00
|
NCCOS(=O)(=O)O | [N][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O] | 00
|
[N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O | [N-1][=N+1][=C][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O] | 00
|
COP(=O)(OC)OC=C(Cl)Cl | [C][O][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C][=C][Branch1][C][Cl][Cl] | 00
|
CC(Cl)CCl | [C][C][Branch1][C][Cl][C][Cl] | 00
|
CC(C)N(C)C | [C][C][Branch1][C][C][N][Branch1][C][C][C] | 00
|
CN(C)CCCNCCCN | [C][N][Branch1][C][C][C][C][C][N][C][C][C][N] | 00
|
Cl[Pd]Cl | [Cl][Pd][Cl] | 00
|
ClC=CCl | [Cl][C][=C][Cl] | 00
|
CCCCCCCC/C=C/CCCOC(C)=O | [C][C][C][C][C][C][C][C][/C][=C][/C][C][C][O][C][Branch1][C][C][=O] | 00
|
O=S(=O)([O-])CCCS(=O)(=O)[O-] | [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1] | 00
|
[TlH2+] | [TlH2+1] | 00
|
C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC | [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C] | 00
|
CC(C)OP(C)(=O)OC(C)C | [C][C][Branch1][C][C][O][P][Branch1][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 00
|
COS(=O)(=O)OC | [C][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C] | 00
|
CNC | [C][N][C] | 00
|
CCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C] | 00
|
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C] | 00
|
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-] | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O-1] | 00
|
CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O | [C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O] | 00
|
CC(=O)NC(CCC(N)=O)C(=O)O | [C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][O] | 00
|
CCC(CN)CC(C)CCNCC(O)CNCC(C)CC(CC)CN | [C][C][C][Branch1][Ring1][C][N][C][C][Branch1][C][C][C][C][N][C][C][Branch1][C][O][C][N][C][C][Branch1][C][C][C][C][Branch1][Ring1][C][C][C][N] | 00
|
O=P([O-])([O-])OC(CO)CO | [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][Branch1][Ring1][C][O][C][O] | 00
|
CCCCCCCCP(=O)(O)O | [C][C][C][C][C][C][C][C][P][=Branch1][C][=O][Branch1][C][O][O] | 00
|
COCCOCC(OC)OC | [C][O][C][C][O][C][C][Branch1][Ring1][O][C][O][C] | 00
|
C=C(Cl)CCl | [C][=C][Branch1][C][Cl][C][Cl] | 00
|
OC(CCl)CCl | [O][C][Branch1][Ring1][C][Cl][C][Cl] | 00
|
Cl[Ba]Cl | [Cl][Ba][Cl] | 00
|
O=C(O)CP(=O)(O)O | [O][=C][Branch1][C][O][C][P][=Branch1][C][=O][Branch1][C][O][O] | 00
|
O=C([O-])CC(O)(CC(=O)O)C(=O)[O-] | [O][=C][Branch1][C][O-1][C][C][Branch1][C][O][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O-1] | 00
|
NCCCCCC(=O)O | [N][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|
CCNP(=S)(OC)O/C(C)=C/C(=O)OC(C)C | [C][C][N][P][=Branch1][C][=S][Branch1][Ring1][O][C][O][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][O][C][Branch1][C][C][C] | 00
|
CC(C)=CCCC(C)=CC=O | [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][=O] | 00
|
ClC(Cl)Cl | [Cl][C][Branch1][C][Cl][Cl] | 00
|
COC(=O)CCSCCC(=O)OC | [C][O][C][=Branch1][C][=O][C][C][S][C][C][C][=Branch1][C][=O][O][C] | 00
|
CC(=O)O[Si](C)(OC(C)=O)OC(C)=O | [C][C][=Branch1][C][=O][O][Si][Branch1][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][O][C][Branch1][C][C][=O] | 00
|
ClC(Br)Br | [Cl][C][Branch1][C][Br][Br] | 00
|
CC(C)(CCl)C(=O)Cl | [C][C][Branch1][C][C][Branch1][Ring1][C][Cl][C][=Branch1][C][=O][Cl] | 00
|
NC(=O)NC(N)=O | [N][C][=Branch1][C][=O][N][C][Branch1][C][N][=O] | 00
|
CC(C)CC(C)O | [C][C][Branch1][C][C][C][C][Branch1][C][C][O] | 00
|
C=COCCCCO | [C][=C][O][C][C][C][C][O] | 00
|
NCC(=O)O | [N][C][C][=Branch1][C][=O][O] | 00
|
CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C | [C][C][=Branch1][C][=O][O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][N+1][Branch1][C][C][Branch1][C][C][C] | 00
|
CC(C)COP(=O)(OCC(C)C)OCC(C)C | [C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][Branch2][O][C][C][Branch1][C][C][C][O][C][C][Branch1][C][C][C] | 00
|
C=CCCCCCCCCCCCC | [C][=C][C][C][C][C][C][C][C][C][C][C][C][C] | 00
|
NC(=O)[O-] | [N][C][=Branch1][C][=O][O-1] | 00
|
CC(C)(CO)COC(=O)C(C)(C)CO | [C][C][Branch1][C][C][Branch1][Ring1][C][O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][O] | 00
|
NC(=O)N=NC(N)=O | [N][C][=Branch1][C][=O][N][=N][C][Branch1][C][N][=O] | 00
|
ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl | [Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl] | 00
|
CCOC(=O)CC(C)=O | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][=O] | 00
|
CCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCCC | [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][C][C][C][C] | 00
|
CC(C)(O)C#CC(C)(C)O | [C][C][Branch1][C][C][Branch1][C][O][C][#C][C][Branch1][C][C][Branch1][C][C][O] | 00
|
CC(=O)[O-].CC(=O)[O-].[Mg+2] | [C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][O-1].[Mg+2] | 00
|
O=C(O)CNCC(=O)O | [O][=C][Branch1][C][O][C][N][C][C][=Branch1][C][=O][O] | 00
|
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC | [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][C][C] | 00
|
ClC(Cl)(Cl)C(Cl)(Cl)Cl | [Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | 00
|
C=CCCC(=O)O | [C][=C][C][C][C][=Branch1][C][=O][O] | 00
|
CN=C=O | [C][N][=C][=O] | 00
|
[Na]I | [Na][I] | 00
|
C[N+](C)(C)CC(=O)O | [C][N+1][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O] | 00
|
CCCC[N+](C)(CCCC)CCCC | [C][C][C][C][N+1][Branch1][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C] | 00
|
BrCCCCCBr | [Br][C][C][C][C][C][Br] | 00
|
O=CNNC=O | [O][=C][N][N][C][=O] | 00
|
CCNC(=S)NCC | [C][C][N][C][=Branch1][C][=S][N][C][C] | 00
|
CCOC(=O)/C=C\C(=O)OCC | [C][C][O][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O][C][C] | 00
|
CCN(C=O)CC | [C][C][N][Branch1][Ring1][C][=O][C][C] | 00
|
OCCOCCO | [O][C][C][O][C][C][O] | 00
|
CC(C)(C)S | [C][C][Branch1][C][C][Branch1][C][C][S] | 00
|
CCCCCCCC/C=C\CCCCCCCC(=O)O | [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O] | 00
|