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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
null | 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX26512
|
OCC(O)CS
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX4603
|
[Be+2]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX7829
|
COCCOCCOCCOCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7536
|
CCCCCCCCCCCCCCCCCCCl
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7823
|
CC/C(C)=N/O[Si](C)(O/N=C(\C)CC)O/N=C(\C)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7822
|
CC(C)(C)C(=O)C(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27394
|
CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O)OC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27642
|
C=CC(C)(CCC=C(C)C)OC=O
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27641
|
CCCCCCCCCCCCOC(C)=O
| 0
|
0
| 0
| 0
| null | null | 0
| 0
| 0
| null | 0
| 0
|
TOX12389
|
CC(C)=CCC/C(C)=C/CC/C(C)=C/CO
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1477
|
F[B-](F)(F)F
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX24754
|
C=CCOC(=O)CCCCCC
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9707
|
O=S(=O)(Cl)Cl
| null |
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX1289
|
C=C(Cl)CSC(=S)N(CC)CC
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX9703
|
O=S(=O)([O-])[S-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5671
|
C=CC(C)=O
| 0
|
0
| 1
| 0
| 0
| 1
| 0
| 0
| 0
| null | 0
| null |
TOX2959
|
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]
| 1
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX25891
|
CC(N)CCCC(C)(C)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX26241
|
CCCCCCCCCCCCOCCCN
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX28912
|
O=C([O-])CC(S[Au])C(=O)[O-]
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX1482
|
CC(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1027
|
O=NN(CCO)CCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1026
|
CCCCN(CCCC)N=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX1751
|
OCC(F)(F)F
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1022
|
CC(=O)CN(CC(C)=O)N=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1752
|
CC(=O)C(C)(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1759
|
CC(C)CO
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1758
|
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC
| null |
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX2227
|
CN(C)CCCCl
| 0
|
0
| 0
| 0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX12303
|
CCCC/C=C\CCCCCCCCCC=O
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| null | 0
|
TOX15305
|
CCCC/C=C/CCCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX121
|
[N-]=[N+]=[N-]
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24354
|
CCCCN(CCO)CCO
| 0
|
0
| 0
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21541
|
CC(C)CCC(=O)CCC(C)C
| null |
null | 0
| 0
| null | null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX6837
|
CC(=O)OCC(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6830
|
CC(C)(O)CCC(C)(C)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6838
|
CCCCCCCCCCCCCC(=O)OC(C)C
| 0
|
null | null | null | null | null | null | null | null | null | null | null |
TOX26705
|
CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX26706
|
NC(=O)N[C@@H](CCC(=O)O)C(=O)O
| 0
|
0
| 0
| 0
| 0
| null | 0
| 1
| 0
| 0
| 0
| null |
TOX22011
|
CCCCCCCCCCCC(=O)N(C)CC(=O)O
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX22014
|
ON=CC=NO
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX20701
|
CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC
| null |
0
| 0
| 1
| null | 1
| 0
| 0
| 0
| 0
| null | 0
|
TOX4086
|
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4087
|
CCOCCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4085
|
O=P(O)(O)CCCl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1411
|
O=P(OCCCl)(OCCCl)OCCCl
| 0
|
1
| 1
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1414
|
CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC
| 0
|
null | null | 0
| null | 0
| 0
| null | 0
| 0
| 0
| 0
|
TOX1562
|
N#CC(Cl)Cl
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1561
|
NC(=O)C(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX1565
|
CC(Cl)C(C)Cl
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24621
|
C[Si](C)(CCCN)O[Si](C)(C)CCCN
| 0
|
0
| 0
| 0
| null | 0
| null | 0
| 0
| null | 0
| 0
|
TOX24623
|
C=CC(=O)OCCCCO
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24622
|
CCOC(=O)/C=C(/C)O[AlH3](OC(C)CC)OC(C)CC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24625
|
O=CN(CCO)CCO
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24624
|
C=CC(=O)OCCCCCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX6238
|
CN(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
|
TOX9910
|
CC=C(Cl)Cl
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27
|
C=CC(N)=O
| 0
|
null | 0
| null | null | null | 0
| 0
| 0
| 0
| null | 0
|
TOX24
|
C=CC(OCC)OCC
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX23
|
C=CC=O
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX21
|
CC(=O)N[C@@H](CS)C(=O)O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29
|
C=CC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX1461
|
[Zn+2]
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX24752
|
C=CCOC(=O)/C=C\C(=O)OCC=C
| 1
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24759
|
C[SiH](C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX3815
|
O=C(O)C(Br)Br
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX4864
|
CC=CC=O
| 0
|
0
| 0
| 0
| 0
| 1
| 1
| 0
| 0
| 0
| 0
| 0
|
TOX3078
|
O=C([O-])P(=O)([O-])[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7518
|
CCCCO[AlH3](OCCCC)OCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7513
|
C=CS(=O)(=O)[O-]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7512
|
CN(C)CCOCCN(C)C
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX20295
|
CCCOC(=O)NCCCN(C)C
| 0
|
0
| 0
| 0
| null | 0
| 0
| 1
| 0
| null | 0
| 0
|
TOX27629
|
CCCCCCCCCC(C)C=O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27624
|
C=CCCCCCCCCC(=O)OCCCC
| 0
|
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX27623
|
CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC
| 0
|
0
| null | 0
| 1
| null | 0
| null | null | null | 1
| null |
TOX21759
|
CCCCCCCCCCCCCCCC[N+](C)(C)CC
| 1
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5612
|
CC(C#N)CCC#N
| 0
|
0
| 0
| 0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
|
TOX25870
|
CC(=O)N[C@@H](CC(C)C)C(=O)O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX20395
|
CCCCCC(O)/C=C/C=O
| null |
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX25879
|
CC(=O)NCCCCCC(=O)O
| 0
|
0
| null | 0
| null | 0
| 0
| null | 0
| 0
| null | 0
|
TOX29313
|
O=C(O)CCCCCCCCCCCBr
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | null | 0
|
TOX28934
|
CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C
| null |
null | 0
| null | null | 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4696
|
C=C(C)C(=O)OCCCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX4690
|
CC(C)(C)OC=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7356
|
C=C[Si](OCCOC)(OCCOC)OCCOC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX7352
|
CCCCCCCCCCCl
| 0
|
0
| 0
| 0
| 0
| 1
| null | 0
| 0
| 0
| 0
| 0
|
TOX4521
|
CCC(C)(C)OC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX4522
|
CCCCCON=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 1
| 0
| 0
|
TOX1006
|
CN(N=O)C(N)=O
| 0
|
0
| 0
| 0
| null | 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX24772
|
CC(C)=CCCC(C)CCOC=O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24472
|
CCOC(=O)C(=O)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX24479
|
CCO[Si](CCCS)(OCC)OCC
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX459
|
CCN(CC)C(C)=O
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX13983
|
O=S(=O)([O-])O.[Na+]
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX29364
|
N#C[N-]C#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
|
TOX5854
|
ClSC(Cl)(Cl)Cl
| null |
0
| 0
| null | 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX5850
|
CCC=CC#N
| 0
|
0
| 0
| 0
| null | null | 0
| 0
| 0
| 0
| null | 0
|
TOX5851
|
CC=CCC#N
| 0
|
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
| 0
|
TOX21567
|
CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O
| null |
0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| 0
| null | 0
|
TOX4983
|
N[Pt](N)(Cl)Cl
| 1
|
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