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 | null | 0 | null | 0 | 0 | null | 1 | 0 | 0 | null | 1 |
TOX5948
|
O=[Cr](=O)([O-])O[Cr](=O)(=O)[O-]
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX9710
|
O=P(Cl)(Cl)Cl
|
0 | 0 | 0 | 0 | 0 | 0 | null | 1 | 0 | 0 | 0 | 0 |
TOX671
|
CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 |
TOX6074
|
CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl
|
1 | 0 | 1 | null | 0 | 0 | null | 1 | 1 | null | 1 | 1 |
TOX6076
|
O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1
|
0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX537
|
CN(C)CCOC(c1ccccc1)c1ccccc1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX5668
|
COC(=O)c1ccc(C)cc1
|
0 | 0 | 0 | 0 | 0 | 0 | null | null | 0 | null | null | 0 |
TOX2941
|
CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21
|
0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | null |
TOX2940
|
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
|
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX5662
|
CC(=O)C=Cc1ccccc1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX5665
|
Cc1c[nH]c(=S)[nH]c1=O
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX2944
|
COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)[C@H]3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N+](C)(C)CC3
|
0 | null | 0 | 0 | null | null | 0 | 0 | 0 | 0 | 0 | 0 |
TOX2947
|
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
|
0 | 0 | 0 | 0 | 1 | null | 0 | null | 0 | null | 0 | 0 |
TOX2946
|
CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O
|
0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX616
|
CC12CCC(CC1)C(C)(C)O2
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX9575
|
C=COCC1CCC(CO)CC1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX1769
|
CC(=O)/C=C/C1=C(C)CCCC1(C)C
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX25888
|
CC(=O)NC1CCSC1=O
|
0 | null | 0 | 0 | null | null | null | 0 | 0 | null | 1 | null |
TOX25889
|
CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1
|
0 | 0 | 1 | null | 0 | null | null | 1 | 1 | 0 | 0 | 1 |
TOX9572
|
CC1COc2ccccc2N1C(=O)C(Cl)Cl
|
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX1761
|
CC(N)CN
|
0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX1762
|
CCC(C)O
|
0 | null | null | null | null | null | null | null | null | null | null | null |
TOX25881
|
CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX1764
|
CC(O)CN
|
0 | 0 | null | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX25887
|
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | null | 0 | 0 |
TOX25885
|
O=c1oc2cc(O)ccc2s1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX617
|
C=CCc1ccc(O)c(OC)c1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX20540
|
COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-]
|
0 | 0 | 1 | null | null | null | null | null | 0 | null | null | 1 |
TOX20547
|
CC1(S(=O)(=O)[O-])CC(=O)c2ccccc2C1=O
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
TOX28900
|
Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX28901
|
C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O
|
0 | 0 | 0 | null | null | 0 | null | null | 0 | null | 1 | null |
TOX28903
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](CC=C(C)[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@H](NC(C)=O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)C=CC=C3CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
TOX24939
|
COc1c(Br)cc(Br)c(C)c1Br
|
1 | 0 | 1 | null | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
TOX28905
|
C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12.C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX24289
|
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12
|
0 | 0 | 0 | 0 | 1 | 0 | 0 | null | 0 | null | 0 | 0 |
TOX24288
|
O=C1/C(=C2\Nc3ccc(S(=O)(=O)O)cc3C2=O)Nc2ccc(S(=O)(=O)O)cc21
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
TOX24935
|
CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](OC(C)=O)OC(C)=O
|
0 | 0 | 0 | 0 | null | 0 | 0 | null | 0 | 0 | null | 1 |
TOX28909
|
CO[C@H]1CC(O[C@H]2C[C@H]([C@H]3O[C@](C)(O)[C@H](C)C[C@@H]3C)O[C@H]2[C@]2(C)CC[C@H]([C@]3(C)CC[C@]4(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H]5O[C@](O)(CC(=O)[O-])[C@@H](C)[C@H](OC)[C@H]5OC)O4)O3)O2)O[C@@H](C)[C@@H]1OC
|
0 | 1 | 0 | null | null | 1 | 1 | null | 1 | null | 0 | null |
TOX24936
|
C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX24931
|
C=C(C)C(=O)OCCNC(C)(C)C
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX24930
|
NS(=O)(=O)c1ccccc1OC(F)(F)F
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX24933
|
O=C=NCC1CCCC(CN=C=O)C1
|
0 | 0 | null | null | 0 | 0 | 0 | null | 0 | null | null | 0 |
TOX25082
|
C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
|
null | null | null | null | null | null | null | null | null | 0 | null | null |
TOX25083
|
Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1
|
0 | 0 | 0 | null | 1 | 1 | null | 0 | 0 | 0 | null | null |
TOX25081
|
O=C(O)c1ccccc1O.Oc1cccc2cccnc12
|
1 | null | 0 | 0 | 1 | 1 | 0 | null | 0 | null | 0 | 0 |
TOX25086
|
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OP(=O)(O)O
|
0 | 0 | 0 | 0 | null | 0 | null | 1 | 0 | 0 | 0 | null |
TOX25084
|
O=C(O)[C@@H](S)[C@H](S)C(=O)O
|
0 | 0 | 0 | null | 0 | 0 | null | null | null | 0 | null | null |
TOX25085
|
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
|
null | null | null | null | null | null | null | 0 | null | 0 | null | null |
TOX25088
|
Cc1ncc(CO)c(CN)c1O
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX25089
|
NS(=O)(=O)c1ccc(C(=O)O)cc1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | null | 1 |
TOX24728
|
O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
|
null | null | null | null | null | null | null | 0 | null | 0 | null | null |
TOX26652
|
C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@H]([C@@H]2CCNC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
TOX3546
|
OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
|
0 | 0 | null | null | null | 0 | 0 | null | 0 | null | 1 | 1 |
TOX3545
|
Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)[O-])cc3ccccc23)c1O
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
TOX3542
|
COc1ccc(CN(CCN(C)C)c2ccccn2)cc1
|
1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX3540
|
CN(C)C(=O)Oc1ccc[n+](C)c1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX10780
|
Cc1ncc(CO)c(CO)c1O
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
TOX3548
|
CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1
|
0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | null | 0 |
TOX3549
|
C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12
|
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
TOX29277
|
Brc1cc2ccccc2c2ccccc12
|
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX7032
|
CC(C)(N)CO
|
0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX7036
|
CC(C)(CO)CO
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX7037
|
O=S1(=O)CCCC1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
TOX7034
|
O=[N+]([O-])C(CO)(CO)CO
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
TOX7039
|
OCC(CO)(CO)COCC(CO)(CO)CO
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX3722
|
O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-]
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX3723
|
NC(CO)(CO)CO
|
0 | 0 | null | null | 0 | 0 | 0 | null | 0 | 1 | 0 | 1 |
TOX24429
|
O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1
|
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX24428
|
CO[Si](CCCS)(OC)OC
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX3727
|
COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX3724
|
O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]21CCCC1)C(O)(c1ccccc1)c1ccccc1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX3725
|
COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX24423
|
C[N+](C)=CCl
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX24421
|
CC(=O)c1cccnc1
|
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
TOX24420
|
O=S1(=O)OC(c2ccc([O-])cc2)(c2ccc(O)cc2)c2ccccc21
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX24427
|
O=CN1CCOCC1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX24425
|
COC(=O)CCC(=O)O
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX24424
|
NCc1cccnc1
|
0 | null | 0 | null | null | 0 | 0 | null | 0 | 1 | null | 1 |
TOX12315
|
CCCCCCCCn1sc(Cl)c(Cl)c1=O
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 |
TOX12316
|
Cc1cc(O)cc(C)c1Cl
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
TOX29361
|
O=[Zr](Cl)Cl
|
0 | 0 | 0 | null | null | 0 | null | null | null | 0 | null | null |
TOX3656
|
CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX29367
|
c1ccc2cnncc2c1
|
0 | 0 | 1 | null | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 |
TOX29366
|
COC(=O)c1ccc(CBr)cc1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | null | 0 |
TOX23814
|
CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX13402
|
O=P(O)(OCc1ccccc1)OCc1ccccc1
|
0 | 0 | null | 0 | 0 | 0 | null | null | 0 | 1 | 1 | 1 |
TOX155
|
S=C=NCc1ccccc1
|
0 | 0 | 0 | null | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 |
TOX154
|
Oc1ccc(Cl)cc1Cc1ccccc1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX153
|
ClCc1ccccc1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX152
|
OCc1ccccc1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX151
|
CC(=O)OCc1ccccc1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX17248
|
COCCc1ccc(OCC(O)CNC(C)C)cc1.COCCc1ccc(OCC(O)CNC(C)C)cc1
|
0 | 0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX3270
|
CN(C)C(=N)NC(=N)N
|
0 | null | null | null | null | 0 | null | 1 | null | null | 1 | 1 |
TOX419
|
CCCC[Sn](CCCC)(OC(C)=O)OC(C)=O
|
0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX5866
|
C[NH+](C)CCC(c1ccccc1)c1cccc[nH+]1
|
0 | 0 | 1 | 1 | 0 | 0 | 0 | null | 0 | 0 | 0 | 0 |
TOX5864
|
CCOc1ccc(N)cc1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX21550
|
CC(C)=CCC[C@H](C)CCO
|
0 | 0 | null | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX5862
|
CCOc1cccc(N)c1
|
1 | 0 | 1 | null | 1 | 0 | 0 | 0 | 1 | 0 | null | 0 |
TOX5861
|
Nc1ccccc1C(=O)OCCc1ccccc1
|
0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
TOX6802
|
CC(C)CC(O)CC(C)C
|
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