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
TOX604
C1CC2OC2CC1C1CO1
0
0
0
0
0
0
0
0
0
0
0
0
TOX22097
CC1OC1C1CCC2(C)OC2C1
0
0
null
1
0
0
null
null
1
0
1
0
TOX25645
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
null
0
null
1
0
0
null
null
1
null
1
1
TOX28668
COc1cc([C@@H]2c3cc4c(cc3[C@@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
null
0
null
0
0
0
0
null
0
0
null
null
TOX28618
CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C
null
0
0
0
0
0
0
null
0
0
0
null
TOX3605
CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O
null
0
0
0
0
0
0
0
0
0
0
0
TOX27709
CC1CCC(=O)C1=O
0
0
0
0
0
0
0
0
0
0
0
0
TOX27660
CC1CC(C)C(=O)C1=O
0
null
null
null
null
null
null
null
null
0
null
null
TOX31446
CCC(=O)N(c1ccccc1)C1CCNCC1
0
null
null
null
null
null
null
null
null
null
null
null
TOX31554
CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1
1
null
null
null
null
null
null
null
null
0
null
null
TOX31449
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1
0
0
0
0
0
0
0
1
0
0
0
0
TOX9869
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O
0
0
0
0
1
0
0
null
0
1
null
0
TOX4624
CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1
0
0
0
0
null
0
0
null
0
null
0
1
TOX24872
c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1
1
0
0
1
0
1
0
0
0
0
1
0
TOX6706
c1ccc(OCCOc2ccccc2)cc1
0
0
0
1
0
null
0
0
0
0
null
0
TOX24690
Cc1cccc(OCCOc2cccc(C)c2)c1
0
0
null
0
null
null
1
null
0
null
1
null
TOX28117
ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)CC3C1(Cl)C2(Cl)Cl
null
0
null
0
null
null
null
null
0
1
1
null
TOX267
ClC1=C(Cl)[C@@]2(Cl)[C@H]3[C@H](CC(Cl)[C@@H]3Cl)C1(Cl)C2(Cl)Cl
1
0
0
null
0
null
0
0
0
0
null
null
TOX25886
CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1
0
1
1
null
0
0
0
0
0
null
0
0
TOX25442
Nc1c(Br)cc(Br)cc1CN[C@H]1CC[C@H](O)CC1
null
0
0
0
0
0
0
0
0
0
0
0
TOX13564
CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2[C@H](O)C1
0
0
0
0
0
null
0
null
0
1
null
0
TOX14089
CC1=C2[C@H](/C=C(\C)C(=O)O)CC[C@@H](C)[C@H]2CC1
1
0
0
1
0
0
0
0
0
0
1
0
TOX1170
CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O
0
null
null
null
null
null
null
null
null
0
null
null
TOX26474
CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21
0
0
0
null
null
null
0
null
0
0
1
null
TOX14497
CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1
1
0
0
null
1
null
0
null
0
null
null
null
TOX14674
CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1
null
0
0
0
0
0
0
0
0
0
0
0
TOX1396
CN1C(=O)OC(C)(C)C1=O
0
0
0
0
0
1
0
0
0
0
0
0
TOX478
CC1(C)OC(=O)NC1=O
0
null
null
null
null
null
null
null
null
0
null
null
TOX3148
CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I
0
0
0
0
0
0
0
0
0
0
0
0
TOX3153
O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
null
0
0
0
0
0
0
0
0
0
null
0
TOX12577
Cc1c(F)c(F)c(COC(=O)C2C(/C=C(\Cl)C(F)(F)F)C2(C)C)c(F)c1F
0
0
0
0
0
0
0
0
0
null
1
0
TOX26812
CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1c(F)c(F)cc(F)c1F
null
0
0
0
0
0
0
0
0
0
0
0
TOX627
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
0
0
0
0
0
0
0
0
0
null
0
0
TOX28527
O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
null
0
null
null
1
null
0
null
0
null
1
1
TOX3492
CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)C1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
null
0
null
null
1
null
null
null
0
null
1
1
TOX26363
CO[C@H](C(=O)[C@@H](O)[C@@H](C)O)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(=O)O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(C)=O)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1
null
null
null
null
null
null
null
null
null
0
null
null
TOX26641
C/C(=C(\CCOC(=O)C(C)C)SS/C(CCOC(=O)C(C)C)=C(/C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N
0
null
0
0
0
0
0
0
0
0
0
0
TOX26890
CC(=C(CCO)SSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N
0
0
0
0
null
null
0
0
0
0
null
0
TOX1235
CCN(CC)c1cc2[o+]c3cc(N(CC)CC)c(C)cc3c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c2cc1C
0
0
0
0
null
null
0
0
0
0
null
0
TOX22369
CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1
1
0
null
null
0
0
0
null
0
null
1
null
TOX26453
Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
null
0
null
0
1
1
0
null
0
0
1
null
TOX27357
CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1
1
0
0
0
0
0
0
0
0
0
null
0
TOX26180
CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
null
0
0
0
0
0
0
0
0
0
null
0
TOX26176
O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
null
0
null
1
1
0
0
null
0
0
1
0
TOX24758
CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c(-c2ccc(F)cc2)c2ccccc21
0
0
0
1
1
0
0
null
0
0
0
null
TOX636
CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
null
null
null
null
null
null
null
null
null
0
null
null
TOX31546
O=c1[nH]c2ccccc2c(=O)n1CCCl
0
0
0
0
0
null
0
0
0
0
0
0
TOX26100
COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC
0
0
0
1
0
1
0
0
0
0
null
0
TOX2174
CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1
0
0
0
1
null
0
0
null
0
0
null
null
TOX20279
COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1
null
0
1
null
null
null
1
null
1
1
1
null
TOX1409
O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
null
0
null
null
null
null
1
1
null
1
1
null
TOX22500
F[Sn](c1ccccc1)(c1ccccc1)c1ccccc1
1
0
0
0
null
null
0
null
0
0
0
0
TOX25165
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
0
0
1
0
0
null
1
null
0
0
1
1
TOX27821
CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1
1
0
0
0
0
0
0
0
0
null
0
0
TOX28828
c1ccc(CN2CCNCC2)cc1
0
null
null
null
null
null
null
null
null
0
null
null
TOX25407
COc1ccc(CN2CCNCC2)c(OC)c1OC
0
0
0
0
0
0
0
0
0
0
0
0
TOX930
CN1CCC[C@H]1c1cccnc1
0
null
null
null
null
null
null
null
null
0
null
null
TOX26351
CN1CCC[C@@H]1c1cccnc1
0
0
0
0
0
0
0
0
0
0
0
0
TOX541
O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1
0
null
null
null
null
null
null
null
null
0
null
null
TOX24299
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O
0
0
null
null
0
0
null
null
1
null
1
1
TOX342
CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
null
0
null
0
0
0
0
null
1
0
1
0
TOX4845
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2
1
0
0
1
1
null
0
null
0
null
null
null
TOX18877
COc1ccccc1NC(=O)c1cc2ccccc2cc1O
null
0
0
1
null
null
0
0
0
null
1
null
TOX24544
O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O
1
0
0
0
0
0
0
0
0
0
0
0
TOX24762
CCO[Si](CCC1CCC2OC2C1)(OCC)OCC
0
0
0
0
0
null
0
0
0
0
0
0
TOX4880
C1CCC2OC2C1
null
1
1
0
null
1
1
0
0
0
0
0
TOX3353
C[C@]12CC[C@@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1
null
1
1
0
null
1
1
0
0
null
null
0
TOX28638
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2OC(=O)CCc1ccccc1
null
0
0
0
null
0
0
0
0
0
1
0
TOX7116
C[Si](Cl)(c1ccccc1)c1ccccc1
null
0
0
0
0
0
0
0
0
0
1
0
TOX6494
Cl[Si](Cl)(c1ccccc1)c1ccccc1
0
0
0
0
0
0
0
0
0
0
null
0
TOX25145
CN(C)CC/C=C1\c2ccccc2COc2ccccc21
0
0
0
0
0
0
0
0
0
0
null
0
TOX26486
CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21
0
null
null
null
null
null
null
null
null
0
null
null
TOX31604
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)/C=C/c2ccc(O)c(OC)c2)[C@@H]1OC
null
0
0
null
null
0
0
0
0
null
0
0
TOX3554
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)[C@@H]1OC
null
0
0
0
null
1
0
0
0
0
1
0
TOX22065
ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@H]4C=C[C@H]3C4)[C@@]1(Cl)C2(Cl)Cl
null
0
0
0
0
0
0
0
0
0
1
null
TOX40
ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H](C4C=C[C@H]3C4)C1(Cl)C2(Cl)Cl
0
0
null
0
0
0
0
0
0
0
null
0
TOX25373
CCCCc1cc2ccccc2c(OCCN(C)C)n1
0
0
0
0
0
0
0
0
0
0
0
0
TOX27644
c1ccc2cnccc2c1
null
1
0
null
null
0
null
0
0
0
null
0
TOX25375
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1
null
1
0
0
null
0
null
0
0
0
0
0
TOX27434
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
0
0
0
0
1
null
0
0
0
0
0
0
TOX12532
CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl
null
0
0
0
0
0
0
0
0
0
null
0
TOX12645
Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F
0
0
0
0
0
0
0
0
0
null
0
0
TOX26777
CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
null
0
0
0
0
null
0
0
0
null
0
0
TOX26061
CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1
null
null
null
null
null
null
null
null
null
0
null
null
TOX3102
CCC1(c2ccccc2)CCC(=O)NC1=O
0
0
0
0
1
0
0
0
0
0
0
0
TOX2589
CCC1(c2ccc(N)cc2)CCC(=O)NC1=O
0
0
null
0
null
0
0
0
0
0
0
0
TOX14598
CCOC(=O)[C@@H](C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1
null
0
0
null
null
1
0
0
0
0
0
0
TOX12392
CCOC(=O)C(C)Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1
1
0
0
0
0
0
0
0
0
1
null
0
TOX669
CC1(C)[C@@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)O)CC[C@]3(C)CC[C@]21C
null
0
0
0
0
0
0
0
0
0
0
0
TOX25572
CC1(C)[C@@H](OC(=O)CCC(=O)[O-])CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@H]3C[C@@](C)(C(=O)[O-])CC[C@]3(C)CC[C@]21C
1
0
0
null
0
0
0
0
0
null
null
0
TOX25803
COc1cc2c(cc1OC)[C@@H](c1ccccc1)CN(C)CC2
null
0
0
0
0
1
1
0
0
0
0
0
TOX23896
Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
null
0
0
0
0
0
0
0
0
0
null
0
TOX27092
CC/C=C\CC1=C(C)CCC1=O
null
0
0
0
0
0
0
0
0
0
0
0
TOX9331
CCCCCC1=CCCC1=O
0
1
0
0
0
0
0
0
0
0
0
0
TOX4662
COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43
0
0
0
0
0
0
0
0
0
null
0
0
TOX3600
O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
null
0
0
0
0
0
0
0
0
0
0
0
TOX28752
Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1
0
0
0
0
1
0
0
0
0
0
0
0
TOX25217
FC(F)(F)c1ccccc1-n1ccnc1
0
0
0
null
null
1
0
0
0
0
0
null
TOX28755
CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1
0
0
0
1
null
1
0
0
1
0
0
0
TOX28754
C/C(=N\O)c1ccc(OCC(=O)N2CCCCC2)cc1
0