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
|
TOX22276
|
CCOc1ccccc1O
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 1
| null |
TOX22273
|
CC(C)c1ccc(O)c(C(C)C)c1
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX22279
|
CC(C)C(=O)OCCOc1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1807
|
Cc1ccccc1C
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| null | 0
|
TOX24997
|
CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
| 1
|
0
| null | 0
| null | 0
| 0
| null | 0
| null | 1
| null |
TOX24992
|
CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1255
|
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7368
|
O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1780
|
CCOC(=O)c1ccccc1C(=O)OCC
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1781
|
CCCCOC(=O)c1ccccc1C(=O)OCCCC
| 0
|
0
| null | null | null | null | null | null | 0
| 0
| null | 1
|
TOX1788
|
O=[N+]([O-])c1ccc(O)cc1C(F)(F)F
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1789
|
NC(=O)c1ccccc1N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX682
|
Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4600
|
C[N+](C)(C)Cc1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24447
|
COc1cccc(C=O)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24441
|
Cc1ccccc1CCl
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 1
| 0
|
TOX24440
|
CCC(C)c1cccc(C(C)CC)c1O
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX14087
|
NCCc1ccc(O)cc1
| 0
|
0
| null | 0
| null | null | 0
| null | null | null | 1
| null |
TOX13468
|
CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX23873
|
NCC(O)c1ccc(O)cc1
| 0
|
0
| 0
| null | null | 1
| 1
| 0
| 0
| 0
| 1
| 0
|
TOX2527
|
CCCOC(=O)c1ccc(O)cc1
| null |
0
| 0
| 0
| null | 1
| 1
| 0
| 0
| null | 1
| null |
TOX2525
|
CCCCC(CC)COC(=O)c1ccc(O)cc1
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| null | null |
TOX2256
|
CC(=O)c1ccc(Cl)c(Cl)c1Cl
| 0
|
0
| 0
| 0
| null | 1
| 1
| 0
| 0
| 0
| 1
| 0
|
TOX2523
|
CCCCCCCOC(=O)c1ccc(O)cc1
| 0
|
0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
|
TOX2522
|
CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2521
|
CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2520
|
CCOC(=O)C=Cc1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2529
|
COC(=O)c1ccc(O)cc1
| 0
|
0
| 0
| 0
| null | 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2528
|
CCOC(=O)c1ccc(O)cc1
| 0
|
0
| 0
| null | null | 0
| 0
| null | 0
| null | 1
| null |
TOX5807
|
CCCCCCCCOc1ccc(C(=O)O)cc1
| null |
0
| 0
| 0
| 1
| null | 0
| 0
| 0
| 0
| 1
| 0
|
TOX11121
|
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
| 1
|
0
| null | null | null | 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX4035
|
O=C(O)CCCOc1ccc(Cl)cc1Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX889
|
C=Cc1ccc(C)cc1
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 1
| null |
TOX21468
|
NC(=O)Nc1ccc(Cl)c(Cl)c1
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21460
|
O=C(O)c1cccc(C(F)(F)F)c1
| 0
|
0
| 0
| 0
| null | 0
| 0
| null | 0
| 0
| 0
| 0
|
TOX27645
|
COC(=O)c1ccc(OC)cc1
| 0
|
0
| 0
| null | 0
| null | 0
| 0
| 0
| 0
| 1
| 0
|
TOX10384
|
Nc1ccc(Cl)cc1[N+](=O)[O-]
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27159
|
Cc1ccc(OC(=O)CC(C)C)cc1
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27150
|
CC(C)(C)OC(=O)c1ccccc1C(=O)O
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX31564
|
COc1cc(/C=C/C(N)=O)cc(OC)c1OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24830
|
CC(C)(O)C(=O)c1ccccc1
| 0
|
0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
|
TOX1446
|
Cc1cccc(C)c1
| 0
|
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1448
|
Cc1ccc(N)c(C)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX4800
|
Oc1cccc(Cl)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9279
|
O=C(O)c1cc(C(=O)O)cc(S(=O)(=O)[O-])c1
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| null | 1
|
TOX2060
|
O=Cc1ccccc1[N+](=O)[O-]
| 0
|
0
| 0
| null | null | 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2061
|
O=Cc1ccc([N+](=O)[O-])cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX25122
|
CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX25127
|
C=CCc1ccccc1OCC(O)CNC(C)C
| 0
|
0
| 0
| 1
| null | null | 0
| 0
| 0
| null | null | 0
|
TOX53
|
CCOc1ccc(NC(C)=O)cc1N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX28751
|
CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1
| 0
|
0
| 0
| null | 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX893
|
CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1
| null |
0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 1
| 0
|
TOX1771
|
CCC(C)(C)c1ccc(O)cc1
| 0
|
0
| 0
| null | 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX4815
|
Cc1c(N)cccc1Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4814
|
Cc1ccc(Cl)cc1
| 0
|
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1867
|
Nc1ccc(Br)cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1864
|
Cc1ccc(O)c(C)c1
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1869
|
Cc1ccc(O)cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1868
|
Cc1ccc(C)cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX322
|
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
| 0
|
0
| 0
| null | null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7540
|
CCCCNS(=O)(=O)c1ccccc1
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX7546
|
C=C(C)c1cccc(C(=C)C)c1
| 0
|
0
| null | 0
| null | null | 0
| null | 0
| 0
| 1
| 1
|
TOX21883
|
CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29006
|
CNC(=N)NC(=O)Nc1c(C)cccc1C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29009
|
[NH3+]c1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21783
|
NC(=S)c1c(Cl)cccc1Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27523
|
CC(C)c1ccc(S(=O)(=O)[O-])cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27526
|
CCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4660
|
Cc1ccccc1Br
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX20324
|
CNC(=O)Oc1cccc(C(C)C)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX26419
|
CCC(=O)Nc1ccc(O)cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX26946
|
CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX26415
|
CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1
| 0
|
0
| null | null | null | null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX26417
|
CCNC(=O)/C=C/c1cccc(Br)c1
| 0
|
0
| 0
| null | null | 1
| 0
| null | 0
| 1
| null | null |
TOX22252
|
CN(C)c1ccc(SC#N)cc1
| 0
|
null | null | null | null | null | null | null | null | 0
| null | null |
TOX23848
|
Cc1cccc(OCC(O)CNC(C)(C)C)c1C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | null | 0
|
TOX27098
|
CC(CC=O)c1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27095
|
CCOC(=O)CCc1ccccc1
| 0
|
0
| 0
| null | 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX27094
|
CCOC(=O)CC(=O)c1ccccc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27091
|
CCC(=O)OC(C)c1ccccc1
| 0
|
1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3589
|
CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7302
|
O=C(Cl)c1c(Cl)c(Cl)c(C(=O)Cl)c(Cl)c1Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1053
|
CN(N=O)c1ccccc1
| 0
|
0
| 1
| 0
| 0
| null | null | null | 1
| 0
| null | null |
TOX25807
|
Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX25805
|
CC(C)(C)NCC(O)c1ccccc1Cl
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24316
|
Cc1ccc(S(=O)(=O)O)cc1.O
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 1
| 0
|
TOX401
|
Nc1ccc(O)c(N)c1
| 0
|
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
TOX402
|
Cc1ccc(N)cc1N
| null |
0
| null | 0
| null | 1
| 1
| null | 0
| null | 1
| null |
TOX2508
|
CCCCCCCCCCCCc1ccc(O)cc1
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6557
|
OCCN(CCO)c1cccc(Cl)c1
| 0
|
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6558
|
COc1ccccc1NC(=O)CC(C)=O
| 1
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX25370
|
CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
|
TOX14972
|
Cc1ccc(C(C)C)c(O)c1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29278
|
BrCCOc1ccccc1
| 0
|
0
| 0
| 1
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX22063
|
COP(N)(=S)Oc1ccccc1C(=O)OC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7933
|
CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX7932
|
CCCCCCCCCC(CC)c1ccc(S(=O)(=O)O)cc1.OCCN(CCO)CCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4018
|
COc1c(Cl)ccc(Cl)c1C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4012
|
Brc1ccc(Br)cc1
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21441
|
Cc1ccccc1OCC(=O)O
| 0
|
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