Datasets:
zpn
/
tox21_srp53

Dataset card Data Studio Files
xet
Community
smiles
stringlengths
2
322
selfies
stringlengths
6
952
target
class label
2 classes
CCCCN
[C][C][C][C][N]
00
N#CCC#N
[N][#C][C][C][#N]
00
CCNCC
[C][C][N][C][C]
00
CCCCCCCCCC(=O)N(C)C
[C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C]
00
C=CC(=O)[O-].C=CC(=O)[O-].[Zn+2]
[C][=C][C][=Branch1][C][=O][O-1].[C][=C][C][=Branch1][C][=O][O-1].[Zn+2]
00
CC(CCO)CCCC(C)(C)O
[C][C][Branch1][Ring2][C][C][O][C][C][C][C][Branch1][C][C][Branch1][C][C][O]
00
C=C(C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C]
00
CCCCCl
[C][C][C][C][Cl]
00
OCCBr
[O][C][C][Br]
00
CCCCC/C=C\C=C\C(=O)OCC
[C][C][C][C][C][/C][=C][\C][=C][\C][=Branch1][C][=O][O][C][C]
00
CC(C)CCCO
[C][C][Branch1][C][C][C][C][C][O]
00
CC/C=C/CCCCCCCCCCOC(C)=O
[C][C][/C][=C][/C][C][C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O]
00
C/C=C/C/C=C\CCCCCCCCOC(C)=O
[C][/C][=C][/C][/C][=C][\C][C][C][C][C][C][C][C][O][C][Branch1][C][C][=O]
00
C/C=C/C=C/CCCCCCCO
[C][/C][=C][/C][=C][/C][C][C][C][C][C][C][O]
00
C=CC(=O)OCCCCOC(=O)C=C
[C][=C][C][=Branch1][C][=O][O][C][C][C][C][O][C][=Branch1][C][=O][C][=C]
00
CCCCCCI
[C][C][C][C][C][C][I]
00
CCCCCCCCCCCCCCCBr
[C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Br]
00
CCOC(=O)CS
[C][C][O][C][=Branch1][C][=O][C][S]
11
CCCOC(=O)C(C)O
[C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O]
00
CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
[C][C][Branch1][C][O][C][N][Branch2][Ring1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O][C][C][Branch1][C][C][O]
00
CC(C)(C#N)/N=N/C(C)(C)C#N
[C][C][Branch1][C][C][Branch1][Ring1][C][#N][/N][=N][/C][Branch1][C][C][Branch1][C][C][C][#N]
00
CC/C=C\C#N
[C][C][/C][=C][\C][#N]
00
CC(C)S
[C][C][Branch1][C][C][S]
00
COP(OC)OC
[C][O][P][Branch1][Ring1][O][C][O][C]
00
C[Se]CC[C@H](N)C(=O)O
[C][Se][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O]
00
CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC
[C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][C][S][P][=Branch1][C][=S][Branch1][Ring2][O][C][C][O][C][C]
00
CC/C=C\CC/C=C/CO
[C][C][/C][=C][\C][C][/C][=C][/C][O]
00
C=C(C)CCC[C@H](C)CCO
[C][=C][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][O]
00
CCCC(C)C(=O)OCC
[C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C]
00
CN(C)C(=S)SC(=S)N(C)C
[C][N][Branch1][C][C][C][=Branch1][C][=S][S][C][=Branch1][C][=S][N][Branch1][C][C][C]
00
CN(C)C(=S)SSC(=S)N(C)C
[C][N][Branch1][C][C][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][N][Branch1][C][C][C]
00
OC[P+](CO)(CO)CO.OC[P+](CO)(CO)CO
[O][C][P+1][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O].[O][C][P+1][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O]
00
OC[P+](CO)(CO)CO
[O][C][P+1][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O]
00
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
[O][=N+1][Branch1][C][O-1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][N+1][=Branch1][C][=O][O-1]
00
CCCC(CC)CCCCCCCN
[C][C][C][C][Branch1][Ring1][C][C][C][C][C][C][C][C][C][N]
00
C=C(C)C(=O)OCC
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C]
00
CCOS(C)(=O)=O
[C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O]
00
COP(=O)(O)OP(=O)(O)OC
[C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C]
00
CCCCC(CC)COCCCN
[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][C][C][N]
00
CCCCC(CC)COCCC#N
[C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][C][C][#N]
00
C[Si](C)(C)O[Si](C)(C)C
[C][Si][Branch1][C][C][Branch1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C]
00
C=C(C)CC(C)(C)C
[C][=C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]
00
CC(C)=CC(C)(C)C
[C][C][Branch1][C][C][=C][C][Branch1][C][C][Branch1][C][C][C]
00
CCC(C=O)CC
[C][C][C][Branch1][Ring1][C][=O][C][C]
00
OCC(Br)=C(Br)CO
[O][C][C][Branch1][C][Br][=C][Branch1][C][Br][C][O]
00
BrC/C=C/CBr
[Br][C][/C][=C][/C][Br]
00
N#CC(Br)Br
[N][#C][C][Branch1][C][Br][Br]
00
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC
[C][C][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][C][Si][Branch1][Ring1][O][C][Branch1][Ring1][O][C][O][C]
00
C=C(C#N)CCC#N
[C][=C][Branch1][Ring1][C][#N][C][C][C][#N]
00
CCCCOCCOCCOCCOCCO
[C][C][C][C][O][C][C][O][C][C][O][C][C][O][C][C][O]
00
O=S(=O)([O-])CCO
[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][C][O]
00
C=CCOCC(O)CS(=O)(=O)[O-]
[C][=C][C][O][C][C][Branch1][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
00
C=C(C)C(=O)O
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O]
00
NS(=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
[N][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]
11
C=CC(C)CCCC(C)(C)O
[C][=C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O]
00
COC(=O)CCC(=O)OC
[C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C]
00
COP(=O)(O)OC
[C][O][P][=Branch1][C][=O][Branch1][C][O][O][C]
00
CNC(=O)NC
[C][N][C][=Branch1][C][=O][N][C]
00
Cl[Dy](Cl)Cl
[Cl][Dy][Branch1][C][Cl][Cl]
00
CS(=O)(=O)OCCCCOS(C)(=O)=O
[C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][O][S][Branch1][C][C][=Branch1][C][=O][=O]
00
CCCSSCCC
[C][C][C][S][S][C][C][C]
00
CC(C)C[C@H](CN)CC(=O)O
[C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][C][N][C][C][=Branch1][C][=O][O]
00
NCCC(O)(P(=O)(O)O)P(=O)(O)O
[N][C][C][C][Branch1][C][O][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O]
00
NCCCN(CCO)CCO
[N][C][C][C][N][Branch1][Ring2][C][C][O][C][C][O]
00
N#CC(Cl)(Cl)Cl
[N][#C][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
00
NC(=O)C(Cl)(Cl)Cl
[N][C][=Branch1][C][=O][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
00
CC(=O)C(Cl)(Cl)Cl
[C][C][=Branch1][C][=O][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
00
CCOCCOC(C)=O
[C][C][O][C][C][O][C][Branch1][C][C][=O]
00
CCCCCCBr
[C][C][C][C][C][C][Br]
00
CCNCCO
[C][C][N][C][C][O]
00
FB(F)F
[F][B][Branch1][C][F][F]
00
CCCCOCCCC
[C][C][C][C][O][C][C][C][C]
00
CCCCC(CC)CNCC(CC)CCCC
[C][C][C][C][C][Branch1][Ring1][C][C][C][N][C][C][Branch1][Ring1][C][C][C][C][C][C]
00
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F
[C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C].[O][=S][=Branch1][C][=O][Branch1][C][O-1][C][Branch1][C][F][Branch1][C][F][F]
00
CN(C)N=O
[C][N][Branch1][C][C][N][=O]
00
CCN(CC)N=O
[C][C][N][Branch1][Ring1][C][C][N][=O]
00
CCC(Cl)CCC(Cl)C(Cl)CC(Cl)C(Cl)C(Cl)CCl
[C][C][C][Branch1][C][Cl][C][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][C][Cl]
00
OC(O)C(Cl)(Cl)Cl
[O][C][Branch1][C][O][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
00
CCCC[P+](CC)(CCCC)CCCC.CCOP(=O)([O-])OCC
[C][C][C][C][P+1][Branch1][Ring1][C][C][Branch1][Branch1][C][C][C][C][C][C][C][C].[C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C]
00
CCC(C)(CCCC(C)C)OC(C)=O
[C][C][C][Branch1][C][C][Branch1][=Branch2][C][C][C][C][Branch1][C][C][C][O][C][Branch1][C][C][=O]
00
CC/C=C\CCOC(C)=O
[C][C][/C][=C][\C][C][O][C][Branch1][C][C][=O]
00
CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C\C=C(/C)CCC=C(C)C
[C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][=C][\C][Branch1][C][C][=C][\C][=C][\C][Branch1][C][C][=C][\C][=C][/C][=C][Branch1][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
CCC(O)C(C)(C)C
[C][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C]
00
CCC(C)(C)C(=O)O
[C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O]
00
ClC(Cl)=C(Cl)Cl
[Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][Cl]
00
ClC(Cl)C(Cl)Cl
[Cl][C][Branch1][C][Cl][C][Branch1][C][Cl][Cl]
00
ClCC(Cl)(Cl)Cl
[Cl][C][C][Branch1][C][Cl][Branch1][C][Cl][Cl]
00
O=C=NCCCCCCN=C=O
[O][=C][=N][C][C][C][C][C][C][N][=C][=O]
00
CCOC(=O)C(C)O
[C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][O]
00
OCCSCSCCO
[O][C][C][S][C][S][C][C][O]
00
CC(=O)[O-].[Na+]
[C][C][=Branch1][C][=O][O-1].[Na+1]
00
CC(=O)[O-].[K+]
[C][C][=Branch1][C][=O][O-1].[K+1]
00
CC(C)CC(C)(O)C#CC(C)(O)CC(C)C
[C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][O][C][#C][C][Branch1][C][C][Branch1][C][O][C][C][Branch1][C][C][C]
00
CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC
[C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][Sn][Branch1][Branch1][C][C][C][C][Branch1][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C]
00
O=C(Cl)C(Cl)Cl
[O][=C][Branch1][C][Cl][C][Branch1][C][Cl][Cl]
00
CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC
[C][C][C][C][C][C][C][C][C][C][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
00
CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
[C][C][=Branch1][C][=O][O][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C]
00
CN(C)CCC#N
[C][N][Branch1][C][C][C][C][C][#N]
00
CO[Si](CCCNCCN)(OC)OC
[C][O][Si][Branch1][Branch2][C][C][C][N][C][C][N][Branch1][Ring1][O][C][O][C]
00
CC(C)=CCCC(C)=CC(=O)O
[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O]
00