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
| null | null | null | 0
| null | 1
| 0
| null | 1
|
TOX5757
|
CN(CCCl)CCCl
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1438
|
C=C(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9224
|
N=C(N)S(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX1431
|
C=COC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1403
|
COP(=O)(OC)OC
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX24809
|
CCC(C)(O)CCC=C(C)C
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24804
|
CC(=O)NCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | null | 0
|
TOX24802
|
CCCCOCCOC(=O)CCCCCCCCC(=O)OCCOCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7103
|
C=C(C)C(=O)OCCCCCCCCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7104
|
CCCCCCCCCCCCCCCC(=O)OC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7109
|
NCCCCCCNCCCCCCN
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24771
|
CC(CC(C)C)=NO
| 0
|
0
| 0
| 0
| null | 0
| 0
| 1
| 0
| null | 0
| 0
|
TOX24776
|
C=CC(=O)OCCC#N
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX13825
|
CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX24463
|
C=C[Si](OCC)(OCC)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX354
|
N#CNC(=N)N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29078
|
CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29071
|
CC(=O)C(=O)CC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1199
|
CCCCN(CC)C(=O)SCCC
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX20316
|
Cl[Ni]Cl
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX26420
|
CCCCNC(=N)NC(=N)N
| 1
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| null | null | 0
|
TOX7487
|
CCOP(=S)(Cl)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7486
|
COP(=S)(Cl)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27599
|
CCCCCCOC(=O)C(C)CC
| 0
|
0
| null | 0
| 0
| 0
| 0
| null | 0
| 1
| 1
| 1
|
TOX24161
|
Cl[Sb](Cl)Cl
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9359
|
COCC(C)N
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1086
|
CNC(=O)ON=C(SC)C(=O)N(C)C
| 0
|
0
| null | null | null | null | null | null | null | null | 1
| null |
TOX27920
|
CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6448
|
CCC(CO)(CO)CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2284
|
CCC(C)N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6441
|
COC(C)(C)OC
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX6444
|
CC(CO)(CO)CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX980
|
CCC[N+](=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX981
|
CC(C)[N+](=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX982
|
O=C(O)CC[N+](=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX25345
|
CC[C@@H](CO)NCCN[C@@H](CC)CO
| 0
|
0
| 0
| null | null | null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX181
|
O=[Bi]Cl
| 0
|
0
| 0
| null | 0
| 1
| 0
| 0
| 0
| 0
| null | 0
|
TOX7716
|
CCCCCCCC/C=C\CCCCCCCC(=O)OCCOC(=O)CCCCCCC/C=C\CCCCCCCC
| 0
|
0
| null | 0
| null | null | null | null | 0
| null | 1
| null |
TOX7714
|
CCCCCCCC/C=C\CCCCCCCCOCCO
| 1
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX7713
|
CCCCCCCC/C=C\CCCCCCCC(=O)OCCO
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX17303
|
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX14903
|
[Br-].[Na+]
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX21437
|
CC(CO)(CO)[N+](=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX21436
|
CCC(C)(C)O
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27107
|
CC(CC=O)CC(C)(C)C
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| null | 0
| null |
TOX27103
|
CCCCCCCCCCCCCCCCCCOS(=O)(=O)[O-]
| null |
0
| 0
| 0
| null | 0
| 0
| null | 0
| null | null | null |
TOX22169
|
CCCCCCCCCCCCCOP(=O)(O)O
| null |
0
| 1
| 0
| null | 0
| 1
| null | 1
| null | null | 0
|
TOX5342
|
N#C/C=C/C#N
| 1
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5085
|
CC(C)NC(C)C
| 0
|
0
| 0
| 0
| 0
| null | null | 0
| 0
| 0
| 0
| 0
|
TOX5086
|
CC(C)N=C=NC(C)C
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5080
|
CC(C)CC(=O)CC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21852
|
O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX9275
|
CC[C@@H](N)CO
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| null | 0
| 0
|
TOX28950
|
CC=C(CC)C(=O)NC(N)=O
| null |
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1415
|
CC(O)CN(CC(C)O)CC(C)O
| 0
|
0
| 0
| 0
| null | 0
| null | 1
| 0
| 0
| 0
| 0
|
TOX2143
|
C=CC(=O)OCC(C)O
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX24753
|
CC(C)=CCCC(C)C=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24757
|
CC(C)CCOC(=O)CC(C)C
| 0
|
0
| 0
| 0
| null | 1
| 0
| 0
| 0
| 0
| null | 0
|
TOX23902
|
CCCCN(CCCC)C(=O)N(CCCC)CCCC
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX370
|
CN(C)NC(=O)CCC(=O)O
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21224
|
OCCCCC(O)CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX16226
|
CCCCCCCCOS(=O)(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX16229
|
CCCCCCCCCCOS(=O)(=O)[O-]
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX26998
|
CCCCP(CCCC)CCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX26994
|
CCOC(=N)CC(=O)OCC
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX26440
|
N[C@@H](CSCCCO)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| null | 0
| 0
|
TOX28664
|
N=C(N)NCCCCNC(=N)N
| null |
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| null | 0
| 0
|
TOX28667
|
CCN(CC)N(O)N=O.CCNCC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX28666
|
O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O
| 0
|
0
| 0
| null | null | null | null | null | null | null | null | null |
TOX27902
|
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1607
|
CCCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1605
|
O=C(O)CCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1604
|
CCCCCC=O
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1603
|
CCCCCC/C=C/CCCCCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
|
TOX1602
|
CCCCCCCCCCCCCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1601
|
O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1600
|
CCCCCCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1608
|
CCCC(=O)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6461
|
CC(C)C#N
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX969
|
CC[N+](=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX967
|
CCCC[N+](=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX13161
|
CNC(=O)O/N=C/C(C)(C)S(C)=O
| 0
|
0
| 0
| null | null | 0
| 0
| 0
| 0
| null | null | 0
|
TOX14672
|
II
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3603
|
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3602
|
O=C(O)CCC(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7656
|
CCCCC(CC)COC(=O)CS
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX7652
|
C=CC(=O)[O-]
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7650
|
C=CC[N+](C)(C)CC=C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| null | null |
TOX15784
|
CCOC(=O)/C=C(C)/C=C/C[C@@H](C)CCCC(C)C
| null |
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 1
| null | 0
|
TOX15783
|
COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OC(C)C
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7658
|
CCCCCCCCS(=O)(=O)Cl
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX14924
|
O=C([O-])C(Cl)(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21418
|
CCC(CC)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21417
|
CCC(CO)(CO)[N+](=O)[O-]
| 0
|
0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21416
|
CCC(CC)CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21412
|
O=C(CCl)NCO
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27474
|
SCCCCCCCCS
| null |
0
| 0
| 0
| null | null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX5478
|
CC(=O)OC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5474
|
C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6927
|
CCCCCCCCCCCCCCN(C)C
| 0
|
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