Datasets:
zpn
/
tox21_srp53

Dataset card Data Studio Files
xet
Community
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