Datasets:
HR-machine
/
TOX21

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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
null
null
null
null
null
null
null
0
null
null
TOX27794
COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
1
0
0
0
0
1
0
0
0
0
0
0
TOX21663
O=C(C=Cc1ccccc1)OCc1ccccc1
1
0
0
0
0
0
0
0
0
0
0
0
TOX27576
CN1C(=O)CC[C@H]1c1cccnc1
0
0
0
0
0
0
0
0
0
null
0
0
TOX26115
CC12CCC(C[N+](C)(CCC[N+](C)(C)C)C1)C2(C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-]
null
0
0
1
1
null
0
null
0
null
null
1
TOX26112
O=C1C(=O)c2ncccc2-c2cccnc21
null
0
0
0
0
0
0
0
0
0
0
0
TOX26110
Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1
0
0
0
null
0
0
0
0
0
null
0
0
TOX26118
Cc1ccc(S(=O)(=O)NC(=O)N[C@@H](C)Cc2ccccc2)cc1
null
0
0
0
0
0
0
0
0
0
0
0
TOX28561
CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
0
0
0
null
0
0
0
0
0
0
0
0
TOX28563
CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
1
0
0
0
null
0
null
0
0
null
null
0
TOX28565
CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1
null
0
0
0
0
1
1
0
0
0
1
0
TOX12549
CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1
1
0
0
0
0
0
0
0
0
null
null
0
TOX25557
CN1[C@H]2CC[C@@H]1C[C@H](OC1c3ccccc3CCc3ccccc31)C2.O=C(O)CC(O)(CC(=O)O)C(=O)O
null
0
0
0
0
0
0
0
0
0
0
0
TOX25556
CCN(CC)CCc1nc(-c2ccccc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)O
1
0
0
1
1
0
1
0
0
0
null
1
TOX12398
N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2
null
0
0
0
0
0
0
0
0
null
null
0
TOX25552
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](C[C@@H](O)[C@H]3[C@@]4(C)CC[C@@H](O)[C@@H](C)[C@@H]4CC[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)[O-]
null
0
0
0
0
0
0
0
0
null
0
0
TOX25550
COc1c(O)cc2c(c1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O
null
null
null
null
null
null
null
null
null
0
null
null
TOX26550
Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O
0
0
0
null
1
0
0
null
0
0
null
0
TOX9868
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O
null
0
0
0
0
0
0
0
0
0
0
0
TOX2674
CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
0
0
0
0
0
0
0
null
0
0
1
0
TOX2678
C[C@](O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
1
0
0
0
0
0
0
0
0
0
0
0
TOX2679
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
0
0
0
null
0
0
0
0
0
0
0
0
TOX24208
Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O
0
0
0
0
0
1
0
null
0
0
null
0
TOX24201
OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1.OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1
null
0
0
0
0
null
0
1
0
0
1
0
TOX24203
CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1
1
0
null
null
null
null
null
null
null
0
null
null
TOX24204
COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
null
0
0
0
0
0
0
1
0
0
null
0
TOX24206
Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1.Nc1c(CC(=O)[O-])cccc1C(=O)c1ccc(Br)cc1
0
0
0
0
null
0
0
null
0
0
null
0
TOX28986
COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
0
0
0
0
0
0
0
0
0
null
0
0
TOX28983
CN1[C@H]2CCC[C@@H]1C[C@H](NC(=O)c1nn(C)c3ccccc13)C2
null
0
0
0
null
0
0
0
0
null
null
0
TOX17541
O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
1
0
0
1
1
null
0
0
0
null
1
null
TOX1327
CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C)=C[C@@H]21
null
0
0
0
null
null
0
null
0
null
0
1
TOX26361
CCC1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)C=C[C@]2(C)OC2C1C
null
0
0
0
0
0
0
0
0
0
0
0
TOX29805
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@@](OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)C[C@@H](O)[C@@H]1O
null
0
0
null
null
null
0
null
null
0
null
1
TOX28659
Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O
null
0
null
null
null
null
null
null
null
null
1
null
TOX1114
C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1
null
0
0
0
0
0
0
0
0
0
0
0
TOX26584
O=c1[nH]c(=O)c2ccccc2o1
0
0
0
0
0
1
1
0
0
0
0
0
TOX26589
C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3C=C
1
0
0
1
null
1
1
0
1
0
1
1
TOX1118
Nc1ccc(N=Nc2ccccc2)c(N)n1
1
null
null
null
null
null
null
null
null
0
null
null
TOX25433
CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N
0
0
null
0
null
0
0
null
0
1
1
null
TOX7793
O=C1c2ccccc2C(=O)N1SC1CCCCC1
0
0
0
null
null
1
1
null
0
1
1
0
TOX2315
C[C@H]1CCC[C@H](O)CCCCCc2cc(O)cc(O)c2C(=O)O1
null
0
0
0
0
0
0
0
0
0
0
0
TOX1660
ClC1=C(Cl)C1(Cl)Cl
0
0
0
0
0
0
0
0
0
0
0
0
TOX24696
O=C(CCN1CC1)OCC(CO)(COC(=O)CCN1CC1)COC(=O)CCN1CC1
0
0
0
0
0
null
0
0
0
null
0
0
TOX28608
CC(O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccccc2)CSSC[C@@H](C(=O)N[C@H](CO)[C@@H](C)O)NC1=O
null
0
0
0
0
0
0
0
0
0
0
0
TOX25927
CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1
0
0
0
null
0
null
0
0
0
null
0
0
TOX25924
CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
null
null
null
null
null
null
null
null
null
1
null
null
TOX25922
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O
null
0
0
0
0
0
0
0
0
0
0
0
TOX28989
COc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12
0
0
0
0
0
0
0
0
0
0
0
0
TOX28394
CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21
0
0
0
0
0
0
0
0
0
0
0
0
TOX902
C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23
0
0
0
0
null
0
0
null
0
0
null
0
TOX20208
CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(cc([O-])c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
1
0
0
0
1
null
0
0
0
0
null
0
TOX25615
O=S(=O)(c1cccc2cnccc12)N1CCCNCC1
null
0
0
null
0
0
0
0
0
0
0
0
TOX6115
c1ccc2c(c1)CCNC2
0
1
0
null
null
0
null
0
0
null
0
1
TOX27776
Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCCCNC(=N)N)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1cnc[nH]1
null
0
0
0
0
0
0
0
0
null
0
0
TOX27779
COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314.COc1ccc2c3c1O[C@H]1C(=O)CC[C@H]4[C@@H](C2)N(C)CC[C@]314
null
0
0
0
0
0
0
0
0
0
null
0
TOX8030
CC1(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1
0
null
null
null
null
null
null
null
null
0
null
null
TOX31437
CC(C)C(=O)OCc1cccc(OC(=O)[C@@H]2N3C(=O)[C@@H](NC(=O)Cc4ccccc4)[C@H]3SC2(C)C)c1
0
null
null
null
null
null
null
null
null
0
null
null
TOX31436
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
0
0
0
0
0
null
0
0
0
0
null
null
TOX26743
O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1
1
null
null
null
null
null
null
null
null
0
null
null
TOX31433
Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1
1
null
null
null
null
null
null
null
null
0
null
null
TOX31432
CC1CCCCN1CCCOC(=O)c1ccc(OC2CCCCC2)cc1
0
null
null
null
null
null
null
null
null
0
null
null
TOX31438
Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
0
0
null
0
0
0
0
0
0
0
1
0
TOX26740
O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
null
0
0
0
0
0
0
0
0
0
1
0
TOX11290
CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C
0
0
0
0
0
0
0
0
0
null
0
0
TOX26212
CC(C)CCC[C@@H](C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
null