NR-AR
float64 0
1
⌀ | NR-AR-LBD
float64 0
1
⌀ | NR-AhR
float64 0
1
⌀ | NR-Aromatase
float64 0
1
⌀ | NR-ER
float64 0
1
⌀ | NR-ER-LBD
float64 0
1
⌀ | NR-PPAR-gamma
float64 0
1
⌀ | SR-ATAD5
float64 0
1
⌀ | SR-HSE
float64 0
1
⌀ | SR-MMP
float64 0
1
⌀ | SR-p53
float64 0
1
⌀ | mol_id
stringlengths 4
8
| smiles
stringlengths 2
322
| SR-ARE
float64 0
1
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9606
|
CC(C)=CC=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6125
|
CC(C)(C#N)C(C)(C)C#N
| 0
|
null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6122
|
CN(C)CCN(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5117
|
CSSC
| 0
|
null | null | 0
| 0
| null | 0
| 0
| 0
| 0
| null | 0
|
TOX5112
|
CC(C)C(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX5111
|
CCC(C)(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1638
|
CC(Cl)(Cl)[N+](=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1639
|
CCCCCCCCC=O
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX1636
|
CC(C)C(=O)O
| 0
|
0
| 0
| null | null | 0
| 0
| 0
| null | 0
| 1
| null |
TOX1637
|
O=[N+]([O-])C(Br)Br
| 1
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1634
|
CCC(C)C(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1635
|
CC(C)C=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1632
|
CC(CCC(=O)O)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1633
|
CCCC(C)C(=O)O
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX2585
|
NCCCNCCSP(=O)(O)O
| 0
|
0
| 0
| null | null | null | 0
| 0
| 0
| 1
| 0
| 0
|
TOX24390
|
CNC(=S)NN
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24393
|
CC(=N\O)/C(C)=N/O
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX24395
|
CCCCCCCCCCCCBr
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX28637
|
CC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO
| null |
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX24397
|
O=S(=O)(O)C(F)(F)F
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24396
|
COCCOCCOCCOCCOC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX22490
|
CCO[Si](C)(OCC)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX22491
|
CCCCC[Si](OCC)(OCC)OCC
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7297
|
O=C(O)CCCCCCCCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7294
|
CCC(C)NC(N)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7295
|
CCSCCCl
| null |
0
| null | null | 1
| null | 1
| null | null | 1
| 1
| null |
TOX7292
|
CCCC[Sn](Cl)(Cl)CCCC
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX7293
|
C=C(C)C(=O)OCC(CC)CCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7291
|
CO[Si](OC)(OC)OC
| null |
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3986
|
[C-]#N.[Cu+]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7749
|
CC(C)(C)C(=O)CCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
| null | null |
TOX7740
|
CCCCC(CC)COP(=O)(O)O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7747
|
CCC(C)(C#N)/N=N/C(C)(C#N)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3678
|
CC(S)C(=O)NCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX15001
|
C=CCCCCCCCCC(=O)O
| 0
|
0
| null | 1
| null | 0
| null | null | 1
| 1
| 0
| null |
TOX226
|
[Cd+2]
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX222
|
CCCCNC(N)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX7603
|
N#CCN(CC#N)CCN(CC#N)CC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21370
|
CC(O)C(CO)C(C)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21371
|
COCCOCCOCCOCCOCCO
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29140
|
CC(CC(=O)Cl)CC(C)(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX15266
|
CC/C=C\CCCCCCCCCCOC(C)=O
| 0
|
0
| 0
| 0
| null | 0
| 0
| null | 0
| null | 1
| 0
|
TOX5307
|
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5934
|
C=C(C)C(=O)OCC(C)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1938
|
CCCCCCCCBr
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6918
|
CCCCCCCCCCCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6914
|
C=CCCCCCCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6915
|
CCCCCCCCCCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6912
|
COCCOCCOCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX6913
|
CCCCCCCCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX7534
|
C[N+](C)(C)CC(O)CCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX20154
|
C=C(C)C(=O)NCCCN(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX7530
|
C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C
| 0
|
0
| 0
| 0
| null | 0
| 0
| null | 0
| null | null | null |
TOX24893
|
CCCCCCCCC(CCCCCC)C(=O)O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24897
|
CCC(CO)CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24894
|
CC(CN)CC(C)(C)CCN
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24899
|
CC(C)CC(C)(N)C#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9167
|
CNC(=S)[S-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
|
TOX9164
|
CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9160
|
CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1351
|
[SnH2+2]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX4182
|
COCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4185
|
COC(=O)Cl
| 0
|
0
| 0
| 0
| null | null | 0
| null | 0
| 0
| 0
| null |
TOX9298
|
CCCCCCCCCCCCOCCOS(=O)(=O)[O-]
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9299
|
CCCCCCCCCCCCCCCCCCOCCO
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX7195
|
CCCCCCCCCCCCCCCC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7197
|
COC(=O)C(C)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3862
|
CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2113
|
C=CC(Cl)CCl
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3244
|
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX25053
|
C[N+](C)(C)CCCCCC[N+](C)(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX6740
|
COC(=O)CCCCCCCCC(=O)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
| 0
|
TOX12077
|
O=[Se]([O-])[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24807
|
COC(=O)CCCCCCCC(=O)OC
| null |
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX22315
|
CCOC(=S)[S-]
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX24800
|
CCCCN(CCCC)C(=S)[S-]
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| null | null | 0
|
TOX26653
|
CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-]
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29356
|
CCCCCCCCCCCCCCCCBr
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29355
|
CC(C)(C)C(=O)CC(=O)C(C)(C)C
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24485
|
CCOC(=O)C=CC(=O)O
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21580
|
N#CCNCC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27529
|
CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-]
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4666
|
OCCCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4664
|
CCCC=NO
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31403
|
C/C(=N\O)[C@@H](C)NCC(C)(C)CN[C@H](C)/C(C)=N/O
| 0
|
null | 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| null | 0
|
TOX27930
|
CC[S+](C)CC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
| 0
|
0
| null | 0
| null | null | 1
| null | null | 1
| null | null |
TOX24379
|
Cl[Au](Cl)Cl
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX6108
|
NCCNCCNCCNCCN
| null |
0
| 1
| 0
| null | null | 0
| 1
| 1
| null | 0
| null |
TOX6107
|
C=CC(=O)OCCOCCOCCOCCOC(=O)C=C
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9626
|
O=C[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX21962
|
CCO[Si](CC)(OCC)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1658
|
CCC=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1659
|
O=C(O)CC(=O)O
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1650
|
CC(=O)C(=O)O
| 1
|
0
| 0
| 0
| 0
| null | null | 0
| 0
| 0
| 0
| 0
|
TOX1652
|
CCCCCCCCCCCCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1655
|
CCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX937
|
O=[N+]([O-])[O-].[Na+]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX939
|
O=C(O)CN(CC(=O)O)CC(=O)O
| 1
|
0
| null | 0
| null | 0
| 0
| null | 0
| 1
| null | 0
|
TOX4944
|
N#CCCC(Br)(C#N)CBr
| null |
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX2306
|
CCOP(=O)(OCC)SCCSCC
| 0
|
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