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
|
TOX1904
|
CCCCN
| 0
|
0
| 1
| null | null | 0
| 0
| null | 0
| 1
| null | null |
TOX1907
|
N#CCC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24320
|
CCNCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7764
|
CCCCCCCCCC(=O)N(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
|
TOX7768
|
C=CC(=O)[O-].C=CC(=O)[O-].[Zn+2]
| null |
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| null | 0
|
TOX24513
|
CC(CCO)CCCC(C)(C)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX24515
|
C=C(C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX206
|
CCCCCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX200
|
OCCBr
| 1
|
0
| 0
| 0
| null | 0
| 0
| null | 0
| null | 1
| null |
TOX21357
|
CCCCC/C=C\C=C\C(=O)OCC
| null |
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX8683
|
CC(C)CCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX15286
|
CC/C=C/CCCCCCCCCCOC(C)=O
| 0
|
0
| 0
| 0
| null | 0
| 0
| null | 0
| 1
| 0
| 0
|
TOX15285
|
C/C=C/C/C=C\CCCCCCCCOC(C)=O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX15288
|
C/C=C/C=C/CCCCCCCO
| null |
0
| 1
| 0
| null | 0
| 0
| 1
| 1
| null | 0
| null |
TOX24779
|
C=CC(=O)OCCCCOC(=O)C=C
| 1
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29298
|
CCCCCCI
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29296
|
CCCCCCCCCCCCCCCBr
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| null | 1
|
TOX29294
|
CCOC(=O)CS
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29290
|
CCCOC(=O)C(C)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6689
|
CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6457
|
CC(C)(C#N)/N=N/C(C)(C)C#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX7884
|
CC/C=C\C#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5481
|
CC(C)S
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX6979
|
COP(OC)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX26824
|
C[Se]CC[C@H](N)C(=O)O
| null |
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX22117
|
CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27192
|
CC/C=C\CC/C=C/CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27193
|
C=C(C)CCC[C@H](C)CCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX27198
|
CCCC(C)C(=O)OCC
| 0
|
0
| 0
| null | null | null | 1
| null | 1
| 1
| null | 0
|
TOX1333
|
CN(C)C(=S)SC(=S)N(C)C
| null |
0
| null | 0
| null | null | 0
| null | 1
| 1
| 1
| 0
|
TOX1332
|
CN(C)C(=S)SSC(=S)N(C)C
| null |
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| null | null | 0
|
TOX1331
|
OC[P+](CO)(CO)CO.OC[P+](CO)(CO)CO
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX1330
|
OC[P+](CO)(CO)CO
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1334
|
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX9815
|
CCCC(CC)CCCCCCCN
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5308
|
C=C(C)C(=O)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5309
|
CCOS(C)(=O)=O
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24632
|
COP(=O)(O)OP(=O)(O)OC
| null |
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| null | null | 0
|
TOX5304
|
CCCCC(CC)COCCCN
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5303
|
CCCCC(CC)COCCC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6769
|
C[Si](C)(C)O[Si](C)(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6765
|
C=C(C)CC(C)(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6766
|
CC(C)=CC(C)(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29339
|
CCC(C=O)CC
| 0
|
0
| 0
| null | 0
| null | 0
| 0
| 0
| 0
| null | 0
|
TOX4942
|
OCC(Br)=C(Br)CO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4941
|
BrC/C=C/CBr
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
|
TOX4940
|
N#CC(Br)Br
| 1
|
0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| null | 0
| 0
|
TOX15542
|
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7418
|
C=C(C#N)CCC#N
| 1
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX7412
|
CCCCOCCOCCOCCOCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7413
|
O=S(=O)([O-])CCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX8028
|
C=CCOCC(O)CS(=O)(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5542
|
C=C(C)C(=O)O
| 0
|
0
| null | 0
| null | 0
| 1
| 0
| 0
| 1
| 1
| 1
|
TOX18939
|
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
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9317
|
C=CC(C)CCCC(C)(C)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5152
|
COC(=O)CCC(=O)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5150
|
COP(=O)(O)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5156
|
CNC(=O)NC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
| null | 0
|
TOX21909
|
Cl[Dy](Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX910
|
CS(=O)(=O)OCCCCOS(C)(=O)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2096
|
CCCSSCCC
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| null | 0
| 0
|
TOX25950
|
CC(C)C[C@H](CN)CC(=O)O
| null |
null | null | null | null | null | null | null | null | 0
| null | null |
TOX3414
|
NCCC(O)(P(=O)(O)O)P(=O)(O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24680
|
NCCCN(CCO)CCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX1672
|
N#CC(Cl)(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1671
|
NC(=O)C(Cl)(Cl)Cl
| 1
|
0
| 0
| 0
| null | null | null | null | 0
| 0
| 1
| 0
|
TOX1679
|
CC(=O)C(Cl)(Cl)Cl
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1928
|
CCOCCOC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1929
|
CCCCCCBr
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1922
|
CCNCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX13264
|
FB(F)F
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX2007
|
CCCCOCCCC
| 0
|
null | null | 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX5053
|
CCCCC(CC)CNCC(CC)CCCC
| 0
|
0
| null | null | null | null | null | null | null | null | 1
| null |
TOX27880
|
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1029
|
CN(C)N=O
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1028
|
CCN(CC)N=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | null | 0
|
TOX269
|
CCC(Cl)CCC(Cl)C(Cl)CC(Cl)C(Cl)C(Cl)CCl
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX261
|
OC(O)C(Cl)(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29100
|
CCCC[P+](CC)(CCCC)CCCC.CCOP(=O)([O-])OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21487
|
CCC(C)(CCCC(C)C)OC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21484
|
CC/C=C\CCOC(C)=O
| 0
|
0
| 1
| 0
| 0
| 1
| 1
| 0
| 0
| null | 0
| 0
|
TOX26593
|
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
| null |
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX12813
|
CCC(O)C(C)(C)C
| 0
|
null | null | 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX12811
|
CCC(C)(C)C(=O)O
| 0
|
0
| 0
| 0
| 0
| null | null | 0
| 0
| 0
| 0
| 0
|
TOX1319
|
ClC(Cl)=C(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1318
|
ClC(Cl)C(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1317
|
ClCC(Cl)(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4143
|
O=C=NCCCCCCN=C=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9127
|
CCOC(=O)C(C)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24945
|
OCCSCSCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7044
|
CC(=O)[O-].[Na+]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7043
|
CC(=O)[O-].[K+]
| 0
|
0
| 0
| 0
| 1
| null | 0
| 0
| 0
| 0
| 1
| 0
|
TOX7041
|
CC(C)CC(C)(O)C#CC(C)(O)CC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX4961
|
CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX4965
|
O=C(Cl)C(Cl)Cl
| 0
|
0
| null | null | null | null | null | null | null | null | null | null |
TOX27112
|
CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27110
|
CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7432
|
CN(C)CCC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7433
|
CO[Si](CCCNCCN)(OC)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27115
|
CC(C)=CCCC(C)=CC(=O)O
| 0
|
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