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-ARE
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
342
|
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
0 | 0 | 1 | 1 | 1 | 1 | null | 0 | 0 | 0 | 1 | 0 |
TOX768
|
O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX7312
|
CC(O)COc1ccccc1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX760
|
O=P1(NCCCl)OCCCN1CCCl
|
null | null | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX761
|
C=CC(=C)C
|
0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
TOX762
|
CC(C)O
|
0 | 0 | null | null | 0 | 0 | 0 | 0 | 1 | 0 | null | 0 |
TOX764
|
CC(C)OC(=O)Nc1cccc(Cl)c1
|
0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX766
|
CC(C)OC(=O)Nc1ccccc1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX767
|
CC=Cc1ccc2c(c1)OCO2
|
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX17072
|
CCCC(CCC)C(=O)[O-]
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX21085
|
CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23
|
0 | 0 | 1 | null | null | 0 | null | null | 0 | null | null | 1 |
TOX26236
|
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX21080
|
CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC
|
0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | null | 1 | null |
TOX27871
|
CC1CCC(C(C)C)C(OC(=O)c2ccccc2N)C1
|
0 | 0 | null | 1 | null | null | 0 | null | 0 | 0 | 1 | 0 |
TOX27870
|
O=C(c1ccccc1)c1cc(Cl)ccc1O
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX27873
|
OC[C@]1(O)OC[C@@H](O)[C@H](O)[C@@H]1O
|
0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 1 | 0 |
TOX27872
|
Cc1ccc(C=C2C(=O)C3CCC2C3(C)C)cc1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX27875
|
CC(C)C[P+](C)(CC(C)C)CC(C)C
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX27874
|
C=C1C[C@]23CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC[C@]4(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C3
|
0 | null | null | 1 | null | null | null | null | null | null | 1 | null |
TOX27876
|
CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC
|
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX6265
|
CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 |
TOX6266
|
O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO
|
0 | 0 | 1 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
TOX6267
|
Cc1cc(C)cc(OP(=O)(Oc2cc(C)cc(C)c2)Oc2cc(C)cc(C)c2)c1
|
0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
TOX6261
|
O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl
|
0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 1 |
TOX6262
|
O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1
|
0 | 0 | null | null | null | 0 | 0 | null | null | null | null | 0 |
TOX6268
|
Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX5074
|
O=C(O)c1ccc(O)cc1O
|
0 | null | null | null | null | null | null | 1 | null | null | 1 | null |
TOX5076
|
O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
TOX5070
|
CC1=CC(C)(C)Nc2ccccc21
|
0 | 0 | 1 | 0 | null | 0 | null | null | 0 | null | 1 | null |
TOX5078
|
Cc1cc(=O)oc2cc(O)cc(O)c12
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX5079
|
CC(C)CNCC(C)C
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
TOX3187
|
CNC1(c2ccccc2Cl)CCCCC1=O
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
TOX26230
|
Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1
|
0 | 0 | 1 | null | 1 | null | null | null | 1 | null | 1 | 0 |
TOX2399
|
O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12
|
0 | null | 1 | null | 1 | 1 | null | 1 | 1 | 0 | null | null |
TOX2394
|
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
|
0 | 0 | 1 | null | 1 | 1 | 1 | 1 | 0 | null | 1 | null |
TOX2396
|
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
|
0 | 0 | 1 | null | 1 | 1 | null | 1 | 1 | 0 | 1 | 1 |
TOX2391
|
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12
|
null | null | null | null | 1 | 1 | null | 1 | 0 | 0 | 1 | null |
TOX2393
|
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
|
1 | 1 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
TOX3049
|
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1
|
0 | null | null | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
TOX3043
|
O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1
|
0 | null | null | null | 0 | null | 0 | 1 | 0 | null | null | null |
TOX3042
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX3041
|
NC(=O)OCC(COC(N)=O)c1ccccc1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
TOX3044
|
CCNC(C)Cc1cccc(C(F)(F)F)c1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX12412
|
COC(=O)c1ccc(C)cc1C1=NC(=O)C(C)(C(C)C)N1
|
0 | 0 | 1 | 1 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
TOX12417
|
CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C
|
0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | null | 1 | 0 |
TOX12416
|
CSc1nc(NC2CC2)nc(NC(C)(C)C)n1
|
1 | 1 | 0 | null | 1 | 0 | 0 | null | 0 | 0 | 0 | 0 |
TOX25254
|
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO
|
null | null | null | null | null | null | null | 0 | null | 0 | null | null |
TOX25252
|
CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
TOX25250
|
CCC1(C)CC(=O)NC(=O)C1
|
0 | 0 | 0 | null | null | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
TOX22579
|
O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX545
|
NC(=S)NNC(N)=S
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
TOX546
|
NC(=S)C(N)=S
|
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 |
TOX815
|
CC1CN1P(=O)(N1CC1C)N1CC1C
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX540
|
O=C(Oc1ccccc1)Oc1ccccc1
|
0 | 0 | 0 | null | 0 | null | 1 | null | 1 | 1 | null | 1 |
TOX813
|
C[Hg]Cl
|
0 | 0 | 1 | null | 0 | 0 | null | 1 | 0 | 0 | 0 | 1 |
TOX810
|
S=c1[nH]cnc2[nH]cnc12
|
0 | 1 | 1 | null | null | 1 | 1 | null | null | 1 | null | 1 |
TOX811
|
[Hg+2]
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
TOX548
|
CCCCCCCCCCCCNC(=N)N
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX818
|
CN(C)CCN(Cc1cccs1)c1ccccn1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 |
TOX819
|
COc1nn(CSP(=S)(OC)OC)c(=O)s1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null |
TOX26502
|
NC1=NCC2c3ccccc3Cc3ccccc3N12
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX26503
|
CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | null | 0 |
TOX26500
|
O=C([O-])CCC/C=C\C[C@H]1[C@@H](O)C[C@@H](O)[C@@H]1/C=C/[C@@H](O)COc1cccc(Cl)c1
|
0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
TOX26501
|
O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX26506
|
NC(=O)c1cn(Cc2c(F)cccc2F)nn1
|
0 | 0 | null | null | null | 0 | 0 | null | null | null | 0 | 0 |
TOX26055
|
COc1ccc(C=CC(=O)OCCC(C)C)cc1
|
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX26504
|
O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
|
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX29089
|
CCn1cc[n+](C)c1C.O=S(=O)([O-])C(F)(F)F
|
0 | null | 1 | null | null | null | null | 0 | 0 | null | null | 1 |
TOX29086
|
Clc1ccc2cc3ccccc3cc2c1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
TOX29087
|
CCCCn1cc[n+](C)c1.F[B-](F)(F)F
|
0 | 0 | 1 | null | 0 | 0 | null | null | 0 | null | null | 0 |
TOX26508
|
F/C(COc1ccc2c(c1)[nH]c1ccccc12)=C1/CN2CCC1CC2
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
TOX26509
|
CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1
|
0 | 0 | 0 | null | 0 | 0 | null | null | 0 | 1 | null | 0 |
TOX29082
|
CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
TOX29083
|
CCC[n+]1ccn(C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
|
0 | null | 0 | null | 1 | null | 1 | null | 0 | null | null | 1 |
TOX29080
|
Brc1c2ccccc2cc2ccccc12
|
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX29081
|
CCO/C=C1\N=C(c2ccccc2)OC1=O
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
TOX22612
|
CNc1cc(OC)c(C(=O)N[C@H]2CCN(Cc3ccccc3)[C@H]2C)cc1Cl
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX22613
|
CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
TOX22614
|
COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
TOX22618
|
Cc1cc(C)cc(C(=O)OC2C[C@@H]3CC[C@H](C2)N3C)c1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX29331
|
CC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F
|
0 | 0 | 1 | null | 0 | 0 | 0 | 1 | 0 | 0 | null | null |
TOX14818
|
COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX14816
|
CNC(=O)/C=C(\C)OP(=O)(OC)OC
|
0 | null | 0 | null | 0 | 0 | 0 | null | 0 | 1 | 0 | 1 |
TOX27673
|
Cc1occc1SSc1ccoc1C
|
0 | 0 | 0 | 0 | null | 0 | null | null | 0 | 1 | 1 | 0 |
TOX27672
|
Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX27670
|
CC=CC(=O)CC
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX27677
|
CC1OCCC1=O
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX27675
|
CC1CCCC(=O)C1=O
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
TOX27674
|
CC1=C(O)C(=O)OC1C
|
0 | 0 | 0 | null | 0 | 0 | null | null | 0 | null | 1 | null |
TOX27679
|
CCCCCc1ccco1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX27678
|
c1cnc2c(n1)CCCC2
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX21703
|
CCCCc1ccc2cccc(S(=O)(=O)[O-])c2c1
|
0 | 0 | 1 | null | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
TOX21709
|
Cc1cc(S(=O)(=O)[O-])ccc1/N=N/c1c(O)ccc2ccccc12
|
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
TOX21708
|
Cc1ccc(N=Nc2c(O)ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)c2O)c(C)c1
|
0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | null | 1 |
TOX117
|
Nc1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1
|
0 | 0 | null | null | 1 | 1 | 0 | 0 | 0 | 0 | null | 0 |
TOX7608
|
CCNc1nc(Cl)nc(NC(C)(C)C)n1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX2800
|
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
|
0 | null | 1 | null | null | null | 0 | null | 1 | 1 | 1 | 1 |
TOX2801
|
Oc1c(Cl)cc(Cl)c2cccnc12
|
0 | 0 | null | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
TOX2803
|
NC(=O)OCC(O)COc1ccc(Cl)cc1
|
0 | 0 | 0 | 0 | null | 0 | null | null | 0 | 0 | null | 1 |
TOX2808
|
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
|
0 | null | 0 | 1 | null | null | null | 1 | 0 | null | 1 | null |
TOX29085
|
CCCCCCCCCCCCCCn1cc[n+](C)c1
|
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