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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=c1[nH]c2ccc(Cl)cc2o1	0	0	null	0	0	0	0	1	0	0	0	0
CC1CC(=O)NN=C1c1ccc(NCC(C)(C)NCC(O)COc2cc(Cl)ccc2C#N)cc1	0	0	1	0	0	0	0	0	0	0	null	0
CC(C)CCC(=O)CCC(C)C	0	0	1	0	0	0	0	null	0	0	0	0
O=C(O)COc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
c1ccc2nccnc2c1	null	0	0	0	0	0	0	0	0	0	0	0
O=C1CCN(c2ccccc2)N1	0	0	null	null	0	0	null	0	0	0	0	0
CC(C)=CCC1=C(O)C(=O)c2ccccc2C1=O	0	null	1	0	null	null	null	1	0	0	1	1
O=C1c2ccccc2Cc2ccccc21	null	0	null	null	1	null	0	0	0	0	1	0
C#CCOc1ccc2c(C)cc(=O)oc2c1	1	0	null	null	0	0	0	null	0	null	0	0
Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br	0	0	0	0	0	0	0	0	0	0	0	0
CC/C=C\CCOC(=O)c1ccccc1O	0	0	null	0	0	0	0	0	0	0	0	0
CC(=O)OCC(C)C	null	0	0	null	null	0	0	0	0	0	0	0
CC(C)(O)CCC(C)(C)O	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCCCCCCC(=O)OC(C)C	0	0	0	0	0	0	0	0	0	0	0	0
CC(=O)OC1CCCCC1C(C)(C)C	0	0	0	0	0	0	0	0	0	0	0	0
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1	0	null	1	null	0	0	0	1	1	1	1	0
Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2ccccc2[nH]1	0	0	1	null	null	0	0	1	0	0	0	0
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C	0	0	0	0	0	0	0	null	0	null	0	0
C=C[C@]1(C)C[C@@H](OC(=O)CSCCN(CC)CC)[C@]2(C)C(C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O	0	0	null	0	0	0	0	null	0	null	0	0
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CS[C@H]12)c1csc(N)n1	0	0	0	0	0	0	0	null	0	null	0	0
CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O	null	null	null	null	null	null	null	0	null	null	null	null
NC(=O)N[C@@H](CCC(=O)O)C(=O)O	0	0	null	0	0	0	0	0	0	0	0	0
O=C1CC[C@@H](C(=O)N[C@H]2C[C@@H]2c2ccccc2)N1	0	0	0	0	0	0	0	null	0	null	0	0
CC(=O)Nc1ccc(OC(C)=O)cc1	0	0	0	0	0	0	0	null	0	null	0	0
CC1CCCCN1CCCOC(=O)c1ccccc1	0	0	0	0	0	0	0	null	0	null	0	0
O=C1C(=Cc2cccs2)CCCC1=Cc1cccs1	0	0	1	null	1	null	0	null	1	null	null	0
C(=Cc1ccncc1)c1ccccc1	0	0	1	1	1	0	0	null	1	null	1	0
c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1	0	0	null	0	0	0	null	null	0	null	null	0
CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1	0	null	1	null	null	0	0	null	0	null	1	0
CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12	0	0	null	0	0	0	null	null	0	null	null	0
OCC1(CO)COC(C(Cl)(Cl)Cl)OC1	0	0	0	0	0	0	0	null	0	null	0	0
CCCCCCCCCCCC(=O)N(C)CC(=O)O	0	0	0	0	null	0	1	1	0	0	0	null
ON=CC=NO	0	0	0	0	0	0	0	0	0	0	0	0
CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O	0	null	0	1	null	0	null	null	0	0	null	0
CC(C)c1cccc(C(C)C)c1NC(=O)[N-]S(=O)(=O)c1cc(C(C)(C)O)co1	0	0	0	0	null	0	0	null	0	0	null	0
CCOc1ccc2[nH]cc(C(=O)NCc3ccccc3)c(=O)c2n1	0	0	1	null	null	0	0	1	0	0	1	0
c1ccc(C(O[C@@H]2CCCN(CCc3ccc4c(c3)OCO4)C2)c2ccccc2)cc1	0	0	1	null	null	0	null	null	0	0	null	0
COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1	0	0	0	null	null	0	0	null	0	0	null	0
CCc1nn(C2CCCCC2)c2cc([C@]3(C#N)CC[C@@H](C(=O)O)CC3)ccc12	0	0	0	null	0	null	1	1	null	0	null	1
O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N1C[C@H](O)[C@H](O)C1)c1cc2cc(Cl)ccc2[nH]1	0	0	0	0	null	0	0	0	0	0	null	0
Clc1cc(Cl)c2c(c1)N=C1CCCCCN1C2	0	0	null	null	1	0	0	0	0	0	null	0
CN(C(=O)Cc1cccc2occc12)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCCCCCCCCCn1cc[n+](C)c1	0	null	0	1	null	null	null	1	null	null	null	null
CCCCCc1ccc(N)cc1	0	0	0	1	0	0	null	0	0	0	0	0
O=C(O)c1cc(-c2ccccc2)nc2ccccc12	0	null	0	null	0	0	1	0	0	0	0	0
Cc1ccc(Cl)cc1Cl	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)(C)c1ccc(C(=O)O)cc1	0	0	0	0	0	0	0	0	0	0	0	0
CO[Si](OC)(OC)c1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC	0	0	0	null	0	0	0	null	0	0	null	0
CCCCCCc1ccc(N)cc1	0	0	null	null	1	0	null	null	0	0	null	0
O=C(O)C1C2CCC(O2)C1C(=O)O	0	null	1	0	null	0	0	null	1	0	0	0
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	0	0	1	null	1	0	0	0	0	0	null	0
CCOCCO	0	0	0	0	0	0	0	0	0	0	0	0
O=P(O)(O)CCCl	0	0	0	0	0	0	0	0	0	0	0	0
O=P(OCCCl)(OCCCl)OCCCl	0	0	0	0	0	0	0	0	0	0	0	0
CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC	1	1	0	0	0	0	0	0	0	0	0	0
O=Cc1ccc(CO)o1	0	0	0	0	0	0	0	0	0	0	0	0
O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12	null	0	1	1	1	0	0	1	1	0	null	0
N#CC(Cl)Cl	null	null	0	null	0	0	null	1	0	0	0	0
Oc1cc(O)c(Cl)cc1Cl	0	0	null	0	0	0	0	1	0	1	1	null
NC(=O)C(Cl)Cl	0	0	0	0	0	0	0	0	0	0	0	0
CC(Cl)C(C)Cl	0	0	0	0	0	0	0	0	0	0	null	0
C[Si](C)(CCCN)O[Si](C)(C)CCCN	0	0	null	0	0	0	0	0	0	0	0	0
COC(=O)c1ccc(C(=O)OC)c(C(=O)OC)c1	0	0	0	0	0	0	0	0	0	0	0	0
C=CC(=O)OCCCCO	0	0	0	null	0	null	0	1	0	null	0	0
CCOC(=O)/C=C(/C)O[AlH3](OC(C)CC)OC(C)CC	0	0	0	0	0	0	0	0	0	0	0	0
O=CN(CCO)CCO	0	0	0	0	0	0	0	0	0	0	0	0
C=CC(=O)OCCCCCCCC	0	0	0	0	0	0	0	0	0	0	0	0
On1nnc2ccccc21	0	0	0	0	0	0	0	0	0	0	0	0
O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12	0	0	0	0	0	0	0	1	0	0	0	0
O=C(COCCOCCOCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I	0	0	0	0	0	0	0	0	0	0	0	0
O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c1	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(O)c3cc(Cl)ccc32)c(C)c1	0	0	0	null	0	0	null	0	0	0	1	0
C[N+]1(CC2COC(c3ccccc3)(c3ccccc3)O2)CCCCC1	0	0	0	0	0	0	0	0	0	0	0	0
O=C(CCCCCCCCC#CI)Oc1ccccc1	0	0	0	0	0	0	null	0	0	0	null	0
O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O	0	0	0	0	0	0	0	null	0	null	0	0
O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2	0	0	1	null	null	0	0	1	0	0	0	0
CCCCNc1ccc(C(=O)OCC[NH+](CC)CC)cc1	0	0	1	0	0	0	0	0	0	0	0	0
CCOC(=O)c1ncn2c1CN(C)C(=O)c1c(I)cccc1-2	0	0	0	0	0	0	0	0	0	0	null	0
Cc1cccc(C)c1N(CCCc1cccnc1)C(=O)C(C)N	0	0	0	1	0	0	0	null	0	null	0	0
CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1	0	0	0	null	0	0	0	1	0	0	0	0
[2H]C([2H])([2H])[C@H](N)Cc1ccccc1.[2H]C([2H])([2H])[C@H](N)Cc1ccccc1	0	0	0	0	0	0	0	null	0	null	0	0
NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1	0	1	null	0	0	0	null	1	0	0	0	0
CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1	0	1	0	0	null	1	null	1	0	0	1	1
C#CCN[C@@H]1CCc2ccccc21	0	0	0	0	0	0	0	0	0	0	0	0
Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1	0	0	0	0	0	0	null	0	0	0	0	1
Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2	0	0	null	null	null	0	0	null	1	0	null	0
C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5	0	0	0	0	0	0	0	null	0	null	0	0
O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1	0	0	0	0	0	0	0	null	0	null	0	0
CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2	0	0	1	null	null	null	null	null	0	null	null	0
CN(C)C	0	0	0	0	0	0	0	0	0	0	0	0
CCCC(=O)c1cc(O)c(O)cc1O	0	0	null	0	0	0	0	null	0	1	null	0
Oc1cccc2cc3cccc(O)c3c(O)c12	0	0	0	0	0	0	0	0	0	null	1	0
CC=C(Cl)Cl	0	0	0	0	0	null	0	0	0	0	0	0
O=C(O)c1ccc2c(c1)C(=O)OC2=O	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1	null	null	null	null	null	null	null	0	null	0	null	null
C1=CC2C3C=CC(C3)C2C1	0	0	0	0	0	0	0	0	0	0	0	0
O=C(OC1CCCCC1)c1ccccc1C(=O)OC1CCCCC1	0	0	0	null	0	0	null	null	0	0	1	0
CC1(C)[C@H]2CC[C@]1(C)[C@H](O)C2	0	0	0	0	0	0	0	0	0	0	0	0
C=CC(N)=O	0	0	0	0	0	0	0	0	0	0	0	0

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