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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 ⌀
COc1ccc(OC)c(Cl)c1	0	0	0	0	0	0	0	0	0	0	0	0
CCCCC(CC)(CO)CO	0	0	0	0	0	0	0	0	0	0	0	0
Cc1cc(O)c(Cl)cc1C	0	0	0	0	0	0	0	0	0	0	null	0
NC(=O)c1ccc([N+](=O)[O-])cc1Cl	0	0	0	0	0	0	0	0	0	0	0	0
CC1=CCC2C(C1)C2(C)C	0	0	0	null	0	0	0	null	0	null	null	0
O=C1CC2CC1C1CCCC21	1	0	0	0	null	0	0	0	0	0	0	0
Nc1cccnc1	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)OCCO	0	0	0	0	0	0	0	0	0	0	0	0
CCc1nccnc1C	1	null	0	null	0	0	0	0	0	0	0	0
CC(C)c1ccc2ncccc2c1	0	0	0	0	0	0	0	null	0	0	null	0
Cc1cccc(C(C)(C)C)c1O	0	0	null	null	0	0	0	0	0	0	0	0
CN(C)CCCN(C)C	0	0	0	0	0	0	0	0	0	0	null	0
Cc1[nH]cnc1-c1ccc(Cl)cc1	null	null	null	null	null	null	null	0	null	0	null	null
O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1	null	null	null	null	null	null	null	1	null	0	null	null
O=[N+]([O-])c1cncn1CCN1CCOCC1	null	null	null	null	null	null	null	0	null	0	null	null
Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O	null	null	null	null	null	null	null	0	null	0	null	null
CCOC(=O)C(=O)CCc1ccccc1	null	null	null	null	null	null	null	0	null	0	null	null
CCOC(=O)C(=O)c1csc(NC=O)n1	null	null	null	null	null	null	null	0	null	0	null	null
CO/N=C(\C(=O)O)c1csc(NC(=O)CCl)n1	null	null	null	null	null	null	null	1	null	0	null	null
CCN1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1	null	null	null	null	null	null	null	0	null	0	null	null
CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1	null	null	null	null	null	null	null	0	null	0	null	null
CC(C)CCO	0	0	0	0	0	0	0	0	0	0	0	0
C=C(C)C(=O)OCC(C)C	0	0	0	0	0	0	0	0	0	0	0	0
C=C(C)C(=O)OCCCCCCCC(C)C	0	0	0	0	0	0	0	0	0	0	null	0
CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1	0	0	null	0	0	0	0	null	0	0	null	0
O=C=NC1CCCCC1	0	0	null	null	1	0	0	0	0	0	null	0
COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1	0	0	0	0	0	0	0	0	0	0	0	0
CC(=O)c1cccc([N+](=O)[O-])c1	0	0	null	0	0	0	0	0	0	0	0	0
CC(=O)c1ccccc1[N+](=O)[O-]	0	0	null	0	0	0	0	0	0	0	0	0
CC(=O)c1ccc([N+](=O)[O-])cc1	0	0	0	0	0	0	0	0	0	0	0	0
Nc1cccc([N+](=O)[O-])c1	0	0	0	0	0	0	0	0	0	0	0	0
Nc1ccccc1[N+](=O)[O-]	0	0	0	0	0	0	0	0	0	0	null	0
CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1	0	0	null	null	0	0	0	null	0	null	1	0
Cc1cc(O)c2c(c1)O[C@@]1(C)CC[C@H]3C(C)(C)CCCC34CO[C@@H]2[C@H]41	0	0	0	null	null	0	null	null	0	null	null	null
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	0	0	null	null	0	0	0	0	0	0	null	0
COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C	0	0	1	1	0	0	0	null	0	null	0	0
CC(=O)CCl	0	0	0	0	0	0	0	0	0	0	0	0
CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1	0	0	0	0	0	0	null	0	0	0	null	0
COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@H](OC)[C@@H]1OC	0	0	0	0	0	0	0	null	0	null	0	0
CC(CN1c2ccccc2Sc2cccnc21)N(C)C	0	0	0	null	0	null	0	null	0	null	null	null
COc1ccc2c(c1)OC(C)(C)[C@@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1	0	null	0	null	0	null	null	null	null	null	null	null
C=C(C)c1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
O=C(Cl)c1c(Cl)cccc1Cl	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCCCCCN1CCOCC1	0	0	0	0	0	0	0	null	0	0	null	0
C1CN(CCOCCN2CCOCC2)CCO1	0	0	0	0	0	0	0	0	0	0	0	0
COc1ccc(C=O)cc1OC	0	0	0	0	1	0	0	0	0	0	0	0
CCCCCCC(=O)OCC	0	0	0	0	null	0	0	0	0	0	null	0
CCCC(=O)OCC	0	0	0	0	0	0	0	null	0	0	0	0
CCOC(=O)CC	0	0	0	0	0	0	0	0	0	0	0	0
Sc1nnc(S)s1	0	0	1	0	0	0	0	null	0	0	0	0
C=CC(=O)NC(C)(C)C	0	0	0	0	0	0	0	0	0	0	0	0
[Cu+2]	0	null	0	0	null	0	0	null	0	1	null	0
COc1ccc(Nc2ccc(OC)cc2)cc1	0	0	null	null	1	0	0	0	1	0	null	null
CCOP(=S)(OCC)O/N=C(\C#N)c1ccccc1	0	0	1	0	1	0	0	0	0	0	null	0
COC(=O)CCCCC(=O)OC	0	0	0	0	0	0	0	0	0	0	0	0
COCCOC(=O)c1ccccc1C(=O)OCCOC	0	0	0	0	0	0	0	0	0	0	0	0
COc1cc(CCN)c(OC)cc1Br	0	0	null	null	0	0	0	null	0	null	null	0
COc1cc(C[C@@H](C)N)c(OC)cc1Br	0	0	0	1	0	0	null	null	0	0	null	0
Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl	0	0	null	0	1	0	0	null	0	0	null	0
C=CCC1([C@@H](C)CCC)C(=O)NC(=O)NC1=O	0	0	0	0	0	0	0	null	0	null	0	0
CC[C@H]1C[C@@H]2C[C@H]3c4[nH]c5ccc(OC)cc5c4CCN(C2)[C@@H]13	0	0	null	0	0	0	0	0	0	1	0	0
CCC(N)Cc1c[nH]c2ccccc12	0	0	1	0	0	0	0	null	0	null	null	0
COc1cc(CCN)cc(OC)c1OC	0	0	0	1	0	0	0	0	0	0	0	0
CCCSc1cc(OC)c(CCN)cc1OC	0	null	1	null	null	0	null	null	1	null	null	1
COc1cc(C[C@H](C)N)c(OC)cc1Br	0	0	0	0	0	0	null	null	0	null	null	0
COc1cc(CC(C)C)cc(OC)c1OC	0	0	0	0	0	0	null	0	0	0	0	0
CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-]	0	0	0	0	0	0	0	0	0	0	1	0
CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O	null	null	null	null	null	null	null	1	null	0	null	null
CN1C(=O)OC(C)(C)C1=O	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1	0	0	1	0	0	0	0	0	0	0	1	0
ClCC(Cl)CCl	0	0	0	0	1	0	0	0	0	0	0	0
OCCOCCOCCO	0	0	0	0	0	0	0	0	0	0	0	0
OCCN(CCO)CCO	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)NCC(O)c1ccc(O)c(O)c1	0	0	1	0	0	0	0	0	0	0	0	0
Cc1cc(C)c(N)cc1C	0	0	0	0	0	0	0	0	0	0	0	0
CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1	0	0	null	null	null	0	null	1	0	0	1	null
N#CN	0	0	0	0	0	0	0	0	0	0	0	0
O=c1[nH]sc2ccccc12	0	null	null	null	0	0	null	null	0	1	1	null
CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O	0	0	1	0	0	0	0	0	0	0	1	0
CC(=O)Nc1ccccc1C	0	0	0	0	0	0	0	0	0	0	0	0
CC(=O)Nc1cccc(C)c1	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCC/C=C/CCCCCCCC(=O)OCCOCC(OCCO)C1OC(OCCO)CC1OCCO	0	0	0	null	0	0	0	0	0	0	null	0
Brc1cc(-c2ccc(Br)c(Br)c2Br)cc(Br)c1Br	0	0	1	0	0	0	0	0	0	0	null	0
CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1	0	0	0	0	0	0	0	0	0	null	0	0
COc1ccc(-c2ccccc2)cc1NNC(=O)OC(C)C	0	0	1	0	null	0	null	1	null	0	null	0
C=CCCCCCCC=C	0	0	0	null	0	0	0	0	0	1	0	0
CCCC[Sn](CCCC)(CCCC)CCCC	0	null	null	0	null	0	1	1	0	1	1	null
CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	1	0	0	0	null	0	0	1	0	0	1	null
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	0	0	0	0	0	0	0
Cl[In](Cl)Cl	0	0	0	0	1	0	0	1	0	0	0	0
O=CO[AlH3](OC=O)OC=O	0	0	0	0	0	0	0	0	0	0	null	0
CCCCOC(=O)CO	0	0	0	0	0	0	0	0	0	0	0	0
CCCC(=O)[O-]	0	0	0	0	0	0	0	null	0	null	0	0
CN(C1CCCCC1)C1CCCCC1	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccnc(N)c1	0	0	0	0	0	0	0	0	0	0	0	0
CN(C)C(C)(C)CO	0	0	0	0	1	0	0	0	0	0	0	0
CC(=O)CC(=O)Nc1ccc(S(=O)(=O)[O-])cc1	0	0	0	0	0	0	0	0	0	0	null	0
CC(=O)O[AlH3](O)O	0	0	0	0	0	0	0	0	0	0	0	0
[As]#[In]	0	0	0	0	null	0	0	0	0	0	0	0
CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1	0	0	0	0	0	0	0	0	0	0	0	0

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