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
| null | 0
|
TOX1822
|
CC(C)N(CCO)C(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1821
|
CCC(C)=NO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1820
|
CCC(=O)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX8974
|
CCCC(C)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX12406
|
CCOP(=O)([O-])C(N)=O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7504
|
C=C(C)C(=O)OCCN(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7500
|
CCCOCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7509
|
COC(=O)CCS
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX26016
|
N=C(N)NN.N=C(N)NN
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27639
|
CCCCCCC#CC(=O)OC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27637
|
CCCCCC/C=C/C(=O)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27636
|
CCCCCCCC(=O)OCCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27633
|
CCCCCCCC/C=C\CCCCCCCC(=O)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27631
|
C/C=C/C=C/CO
| null |
0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1644
|
O=C(O)CCCCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX29314
|
CCCCCCCCCCCCCBr
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9755
|
CCCCOC(O)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6031
|
CCCCCCCCCCCCOS(=O)(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6033
|
CCCCC(CC)COS(=O)(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2906
|
CC(C)(CO)[C@@H](O)C(=O)NCCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27413
|
C/C=C(\C)C(=O)OC/C=C(\C)CCC=C(C)C
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX22218
|
CCCCCOC(=O)CCCC
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27145
|
CC(C)=CC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX22215
|
CCCCCCCCC(=O)Cl
| null |
null | null | null | null | null | null | null | null | 0
| null | null |
TOX25845
|
CCCCCC(C)N.CCCCCC(C)N
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| null | 0
| null |
TOX27414
|
CC=CC=CCOC(=O)C(C)C
| 1
|
0
| 0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
|
TOX27418
|
CC/C=C\CCOC(C)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX28944
|
COC(=O)C(Cl)C(=O)OC
| 1
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX28946
|
NCCC[C@H](N)C(=O)O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4681
|
CC(C)(C)N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7341
|
NCCOCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX17757
|
C=CCCCCCCCCC=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24469
|
NCCOS(=O)(=O)O
| 0
|
1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX118
|
[N-]=[N+]=CC(=O)OC[C@H](N)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX449
|
COP(=O)(OC)OC=C(Cl)Cl
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX448
|
CC(Cl)CCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX13447
|
CC(C)N(C)C
| 0
|
0
| 0
| 0
| 0
| null | null | 0
| 0
| 0
| 0
| 0
|
TOX13445
|
CN(C)CCCNCCCN
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5824
|
Cl[Pd]Cl
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4991
|
ClC=CCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX15592
|
CCCCCCCC/C=C/CCCOC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX26732
|
O=S(=O)([O-])CCCS(=O)(=O)[O-]
| null |
0
| 0
| 0
| 1
| 0
| 0
| null | 0
| 0
| 0
| null |
TOX4331
|
[TlH2+]
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX7975
|
C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4051
|
CC(C)OP(C)(=O)OC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4055
|
COS(=O)(=O)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7163
|
CNC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27178
|
CCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27179
|
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27173
|
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-]
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31505
|
CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX28885
|
CC(=O)NC(CCC(N)=O)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX28556
|
CCC(CN)CC(C)CCNCC(O)CNCC(C)CC(CC)CN
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX28888
|
O=P([O-])([O-])OC(CO)CO
| null |
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24679
|
CCCCCCCCP(=O)(O)O
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31645
|
COCCOCC(OC)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5012
|
C=C(Cl)CCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5010
|
OC(CCl)CCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
TOX24508
|
Cl[Ba]Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX25107
|
O=C(O)CP(=O)(O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX79
|
O=C([O-])CC(O)(CC(=O)O)C(=O)[O-]
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX70
|
NCCCCCC(=O)O
| 0
|
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX12470
|
CCNP(=S)(OC)O/C(C)=C/C(=O)OC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4836
|
CC(C)=CCCC(C)=CC=O
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX306
|
ClC(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7561
|
COC(=O)CCSCCC(=O)OC
| 0
|
null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
TOX7565
|
CC(=O)O[Si](C)(OC(C)=O)OC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX300
|
ClC(Br)Br
| 0
|
0
| 0
| null | null | null | 0
| 0
| 0
| null | null | 0
|
TOX7567
|
CC(C)(CCl)C(=O)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6783
|
NC(=O)NC(N)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6781
|
CC(C)CC(C)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24854
|
C=COCCCCO
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX667
|
NCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX20693
|
CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX20698
|
CC(C)COP(=O)(OCC(C)C)OCC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7367
|
C=CCCCCCCCCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7360
|
NC(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7361
|
CC(C)(CO)COC(=O)C(C)(C)CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX4553
|
NC(=O)N=NC(N)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX683
|
ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7092
|
CCOC(=O)CC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7094
|
CCCCC(CC)COC(=O)/C=C\C(=O)OCC(CC)CCCC
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7096
|
CC(C)(O)C#CC(C)(C)O
| 0
|
0
| 0
| 0
| 0
| 1
| null | 0
| 0
| 0
| 0
| 0
|
TOX7097
|
CC(=O)[O-].CC(=O)[O-].[Mg+2]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7098
|
O=C(O)CNCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX7099
|
CCCCCCCC/C=C\CCCCCCCC(=O)OCCCC
| null |
null | null | null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX689
|
ClC(Cl)(Cl)C(Cl)(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX24448
|
C=CCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX3786
|
CN=C=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21125
|
[Na]I
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24446
|
C[N+](C)(C)CC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24443
|
CCCC[N+](C)(CCCC)CCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29354
|
BrCCCCCBr
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX468
|
O=CNNC=O
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX466
|
CCNC(=S)NCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX464
|
CCOC(=O)/C=C\C(=O)OCC
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX463
|
CCN(C=O)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX462
|
OCCOCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6418
|
CC(C)(C)S
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5809
|
CCCCCCCC/C=C\CCCCCCCC(=O)O
| 0
|
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