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tox21

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train · 7.83k rows

smiles stringlengths 2 342	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 ⌀
O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1	0	0	1	null	1	0	0	1	1	0	null	0
CC(C)=CCCC(C)=CC=O	0	0	0	0	0	0	0	0	0	0	0	0
O=CC=Cc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
O=C/C=C/c1ccccc1	1	1	0	0	0	0	0	0	0	0	0	0
BrCCc1ccccc1	0	0	null	0	0	0	0	null	0	0	null	0
CC(C)SCc1ccco1	0	0	0	0	0	0	0	0	0	0	0	0
ClC(Cl)Cl	0	0	0	0	null	0	0	0	0	0	0	0
COC(=O)CCSCCC(=O)OC	0	0	0	0	1	0	0	0	0	0	0	0
CC(=O)O[Si](C)(OC(C)=O)OC(C)=O	null	0	0	0	0	0	0	0	0	0	1	0
ClC(Br)Br	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)(CCl)C(=O)Cl	0	0	null	null	null	0	0	0	0	null	null	0
ClCc1ccccn1	0	0	0	0	0	0	0	0	0	0	0	0
ClCc1cccnc1	0	0	0	0	0	0	0	0	0	0	0	0
C[C@]1(Cn2ccnn2)[C@H](C(=O)[O-])N2C(=O)C[C@H]2S1(=O)=O	0	0	0	0	0	null	null	null	0	0	null	null
CC(C)(C)C(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	1	1	0	0	null	0	0	null	0	null	0	0
C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)O[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O	0	0	0	0	1	1	0	0	0	0	0	0
C/C=C1\[C@H]2C=C(C)C[C@]1(N)c1ccc(=O)[nH]c1C2	0	0	0	0	0	0	0	0	0	0	0	0
COc1cccc(-c2ccc(/C=C\CN3CCCCCC3)cc2Cl)c1	0	0	0	null	null	0	0	null	0	0	null	null
COc1cc(C)ccc1C(C)C	0	0	0	0	0	0	0	0	0	0	0	0
CCCC1CCC(=O)O1	0	0	0	null	0	0	0	0	0	0	0	0
O=CCCc1ccccc1	0	0	0	0	1	0	0	0	0	0	null	0
CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O	0	0	0	0	null	0	0	0	0	0	0	0
O=C(N[C@@H](c1ccccc1)[C@@H]1CCCCN1)c1cccc(C(F)(F)F)c1Cl	0	0	0	null	null	0	null	null	0	0	null	0
CC1CCC(=O)O1	0	0	0	0	0	0	0	0	0	0	0	0
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2	0	0	0	0	0	0	0	0	0	0	0	0
CC1CC(O)CC(C)(C)C1	0	0	0	0	0	0	0	0	0	0	0	0
NC(=O)NC(N)=O	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)CC(C)O	0	0	0	0	0	0	0	0	0	0	0	0
CC1COC(=O)O1	0	0	0	0	0	0	0	0	0	0	0	0
CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(=O)O	0	0	0	0	0	0	0	null	0	null	null	0
CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1	null	null	null	null	null	null	null	1	null	null	null	null
NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O	0	0	0	0	0	0	0	0	0	0	0	0
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2	0	0	0	null	1	0	0	null	0	0	0	0
CC(C)NCC(O)c1ccccc1Cl	0	0	0	0	0	0	0	0	0	0	0	0
CCCc1nc(C)c2c(=O)nc(-c3cc(S(=O)(=O)N4CCN(CC)CC4)ccc3OCC)[nH]n12.O=C(O)CC(O)(CC(=O)O)C(=O)O	0	0	0	0	0	0	0	1	0	0	0	0
C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	0	0	null	0	0	0	0	0	0	0	0	0
CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1	0	0	null	0	0	0	0	0	0	0	0	0
Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1	null	null	null	null	null	null	null	null	null	0	null	null
COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC	0	0	0	0	0	0	0	0	0	0	0	0
CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1	0	0	0	null	null	0	0	null	0	0	1	null
CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1	0	0	0	1	0	0	0	null	0	null	null	null
C=COCCCCO	0	0	0	0	0	0	0	0	0	0	0	0
NCC(=O)O	null	null	null	null	null	null	null	0	null	0	null	null
OCC1CO1	0	0	0	0	0	0	0	0	0	0	0	0
CCCCOC(=O)c1ccccc1	0	0	0	0	1	0	0	0	0	0	0	0
Cc1c(Cl)cccc1Cl	0	0	0	0	0	0	0	0	0	0	null	0
CCC1COC(=O)O1	0	0	0	0	0	0	0	0	0	0	0	0
Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1	0	0	0	0	0	0	0	0	0	0	0	0
CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)COP(=O)(OCC(C)C)OCC(C)C	0	0	0	null	0	0	0	0	0	0	null	0
O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1	0	0	0	0	null	0	1	0	0	0	0	0
N=C(N)NCCN1CCCCCCC1	null	null	null	null	null	null	null	0	null	0	null	null
CCOc1ccccc1O	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)c1ccc(O)c(C(C)C)c1	0	0	0	null	0	0	0	null	0	0	1	null
CC(C)C(=O)OCCOc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O	0	0	0	0	0	0	0	0	0	0	0	1
O=C1c2ccccc2-c2n[nH]c3cccc1c23	0	0	null	null	0	null	0	null	0	null	1	1
Cc1ccccc1C	0	0	0	0	0	0	0	0	0	0	0	0
CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1	null	0	0	null	0	0	null	0	0	0	0	0
c1ccc(C(O[C@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1	0	0	null	0	0	0	null	0	0	0	null	0
OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O	null	null	null	null	null	null	null	0	null	0	null	null
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1	0	0	null	0	0	0	1	null	0	0	null	0
C[C@@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)OC(=O)c1cc2c(OCC(O)CNC(C)(C)C)cccc2[nH]1	0	0	null	0	0	0	0	0	0	0	0	0
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1	0	0	0	0	0	0	0	0	0	0	0	0
FC(F)(F)C(=NOCC1OCCO1)c1ccc(Cl)cc1	0	0	0	0	0	0	0	0	0	0	0	0
CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	0	0	0	0	null	0	0	1	0	0	null	0
CC1CC(=O)CC(C)(C)C1	0	0	0	0	0	0	0	0	0	0	null	0
CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21	0	1	null	0	0	0	null	0	0	1	null	1
CCc1ccc2c(c1)C(=O)c1ccccc1C2=O	0	0	1	null	1	0	0	1	1	0	1	0
CC(C)(C1CCC(O)CC1)C1CCC(O)CC1	0	0	0	0	1	null	0	0	0	0	null	0
CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O	0	null	0	null	0	0	null	1	0	null	1	null
C=C(C)C(=O)OC1CC(C)CC(C)(C)C1	0	0	0	0	0	0	0	0	0	0	null	0
CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21	0	0	0	0	1	0	0	0	0	0	0	0
C=CCc1ccc2c(c1)OCO2	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1	0	0	0	0	0	0	0	0	0	0	0	0
O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O	0	0	0	0	0	0	0	0	0	0	0	0
O=C1NS(=O)(=O)c2ccccc21	0	0	0	0	0	0	0	0	0	0	0	0
O=C1[N-]S(=O)(=O)c2ccccc21	0	0	0	0	1	0	0	0	0	0	0	0
C=CCCCCCCCCCCCC	0	0	0	0	0	0	0	0	0	0	0	0
CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl	0	0	null	0	0	0	0	null	0	null	0	0
NC(=O)[O-]	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)(CO)COC(=O)C(C)(C)CO	0	0	0	0	0	0	0	0	0	0	0	0
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cccs3)[C@H]2SC1	null	null	null	null	null	null	null	null	null	1	null	null
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccccc3)[C@H]2SC1	null	null	null	null	null	null	null	null	null	0	null	null
O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O	0	0	0	0	0	0	0	1	0	0	0	0
CC(=O)C=CC1=C(C)CCCC1(C)C	0	0	0	0	0	0	0	0	0	0	0	0
Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1	0	0	0	null	null	0	0	0	0	0	null	0
O=C(Nc1ccccc1)c1ccccc1O	0	null	1	null	null	null	null	1	0	null	1	null
CCOC(=O)c1ccccc1C(=O)OCC	0	0	0	0	0	0	0	0	0	0	0	0
CCCCOC(=O)c1ccccc1C(=O)OCCCC	0	0	0	0	1	0	0	0	0	0	0	0
O=[N+]([O-])c1ccc(O)cc1C(F)(F)F	0	null	null	null	null	null	null	null	0	0	null	1
NC(=O)c1ccccc1N	0	0	0	0	0	0	0	0	0	0	0	0
Nc1ccc(/N=N\c2ccccc2)c(N)c1	0	null	1	null	1	0	null	1	1	0	1	0
CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C	0	0	0	0	1	null	0	0	0	0	0	0
c1ccc2c(c1)[nH]c1cnccc12	0	0	1	0	0	0	0	0	0	null	0	null
C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C	1	1	0	null	1	1	null	null	null	null	0	0
O=C(OOC(=O)c1ccccc1)c1ccccc1	null	null	null	null	null	null	null	0	null	0	null	null
NC(=O)N=NC(N)=O	0	0	0	0	0	0	0	0	0	0	null	0
COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1	1	0	1	null	1	0	0	1	1	0	null	0

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