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tox21

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Split (1)

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 ⌀
CC(=O)CC(=O)Nc1ccccc1C	0	0	0	0	0	0	0	0	0	0	0	0
N[C@@H](COP(=O)(O)O)C(=O)O	0	0	null	0	0	0	0	0	0	0	0	0
C[C@H](N)[C@H](O)c1ccc(O)c(O)c1	null	null	null	null	null	null	null	0	null	0	null	null
COCC(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
CC(C)c1ncc([N+](=O)[O-])n1C	0	0	0	0	0	null	0	null	0	null	0	0
CBr.CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1	0	0	0	0	0	0	0	null	0	null	0	0
CN/C(=N\C#N)NCCSCc1csc(N=C(N)N)n1	0	0	null	0	0	0	0	0	0	0	0	0
ClCc1ccccc1.O=C1C[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46	0	0	0	0	0	0	0	null	0	null	0	0
O=C(O)c1cc2ccccc2cc1O	0	0	1	null	1	1	0	0	0	0	null	0
CNC(C)C(O)c1ccc(O)cc1	0	0	0	0	0	0	0	null	0	null	0	0
NC(=O)CC[C@@H](N)C(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
CCCCCCCCCCCCCC[n+]1ccc(C)cc1	0	null	0	null	null	0	null	null	null	null	1	null
CC(C)C[C@@H](N)C(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
O=[N+]([O-])c1ccc(F)cc1F	null	0	0	0	0	0	0	null	0	0	0	0
NNC(N)=S	0	0	1	0	0	0	0	null	0	1	0	0
C=CC(=O)OCC1CCCO1	0	0	0	0	0	0	0	null	0	0	0	0
O=C(N=NC(=O)OCc1ccccc1)OCc1ccccc1	0	0	1	null	null	0	0	0	0	0	null	0
O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21	0	0	0	null	0	0	0	0	0	1	0	0
COC(=O)NCCC[Si](OC)(OC)OC	0	0	0	0	0	0	0	1	0	null	0	0
CCCOCCOCCOCCO	0	0	0	0	0	0	0	0	0	0	0	0
CCCCS(=O)(=O)Cl	0	0	0	0	0	0	0	0	0	0	0	0
C=C(C)C(=O)OCCOCCOC(=O)C(=C)C	0	0	0	null	0	0	0	0	0	0	0	0
CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ba+2]	0	0	0	0	0	0	0	0	0	0	1	0
NC(N)=S	0	0	1	0	0	0	0	0	0	0	0	0
CCC(C)(O)CCCC(C)C	0	0	0	0	0	0	0	0	0	0	0	0
c1ccc(-c2cccc(-c3ccccc3)c2)cc1	0	0	1	null	1	0	0	1	0	0	1	0
Cc1cc(Cl)ccc1OCCCC(=O)O	0	0	0	null	0	0	0	0	0	0	0	0
Cc1cc(Cl)ccc1OC(C)C(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
Cc1cc(Cl)ccc1OCC(=O)O	0	0	0	0	0	0	null	0	0	0	0	0
O=C=Nc1ccc(Cc2ccc(N=C=O)cc2)cc1	0	0	0	0	0	0	0	0	0	0	0	0
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O	0	0	0	0	0	0	0	0	0	0	0	0
CCC1(c2ccccc2)C(=O)N=C([O-])NC1=O	0	0	0	0	0	0	0	0	0	0	0	0
S=C=NCCc1ccccc1	0	null	1	null	1	0	0	null	0	1	null	null
C=CCOC(=O)c1ccccc1N	0	0	0	0	0	0	0	null	0	0	0	0
c1ccc2c(c1)Nc1ccccc1S2	0	0	0	0	1	0	0	0	0	0	1	0
Oc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21	0	0	1	0	1	1	null	1	0	0	1	0
COc1ccc(CCC(=O)c2c(O)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)cc2O)cc1O	0	0	0	0	0	0	0	0	0	0	0	0
CN(C)N=Nc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
S=C=Nc1ccccc1	0	0	null	0	0	0	0	1	0	null	1	0
CC(=O)OC(C)OC(C)=O	0	0	0	0	0	0	0	0	0	0	0	0
C/C=C1\C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	0	0	0	null	null	0	null	1	0	0	null	null
C/C=C1/C(=O)C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	0	0	0	null	1	0	null	1	0	1	0	1
CC(C)Cc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
CCOC(=O)Cl	0	0	0	0	0	0	0	0	0	0	0	0
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1	0	0	0	0	0	0	0	0	0	0	0	0
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O1	0	0	0	0	0	0	0	0	0	0	0	0
c1ccc2cc3ccccc3cc2c1	0	0	null	null	null	0	0	0	0	0	1	0
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O	0	0	1	0	0	0	0	0	0	0	0	0
CNCC[C@@H](Oc1ccccc1C)c1ccccc1	0	0	0	0	0	0	null	null	0	0	0	0
O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1	0	0	0	0	0	0	0	1	0	0	0	0
Nc1ccncc1	0	0	0	0	0	0	0	0	0	0	0	0
Cc1ccc(/N=C/N(C)/C=N/c2ccc(C)cc2C)c(C)c1	0	0	1	null	0	0	0	0	0	0	1	0
NS(=O)(=O)[O-]	0	0	0	0	0	0	0	0	0	0	0	0
COCCl	0	0	0	0	0	0	0	0	0	0	0	0
O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1	0	0	0	0	0	0	0	0	0	0	0	0
Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2	0	0	0	null	null	0	0	null	1	null	null	0
CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1	0	0	0	0	0	0	0	0	0	0	0	0
C[N+](C)(C)CCCl	0	0	0	0	0	null	0	null	0	0	0	0
CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1	0	0	0	0	0	0	0	0	0	0	null	0
CCCCCCC(=O)c1ccccc1	0	0	0	null	null	0	0	0	0	0	0	0
CCC(C)(C)C1CCC(OC)CC1	0	0	0	null	0	0	null	0	0	0	0	0
Cc1ccc(S)cc1	0	0	0	0	0	0	0	0	0	null	0	0
O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1	0	0	0	null	null	0	null	1	0	null	1	null
CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N	0	0	1	null	null	0	0	null	0	null	null	null
CCCCc1ccc(Cl)cc1	0	0	null	0	0	0	0	0	0	0	0	0
CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1	0	null	0	null	null	null	null	null	0	null	1	1
COC(=O)[C@]1(C)CCC[C@]2(C)[C@H]3CCC(C(C)C)=CC3=CC[C@@H]12	0	0	1	0	0	0	0	null	0	0	1	0
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O	null	null	null	null	null	null	null	0	null	0	null	null
ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1	0	0	null	0	0	0	0	0	0	0	null	0
O=C(O)c1ccccc1O	0	0	0	0	0	0	0	0	0	0	0	0
CCOP(=S)(OCC)SCCl	0	0	0	null	0	0	0	0	0	0	0	0
CCNS(=O)(=O)c1ccc(C)cc1	0	0	0	0	0	0	0	0	0	0	0	0
CCN1CCOCC1	0	0	0	0	0	0	0	0	0	0	0	0
CCN(Cc1ccccc1)c1ccccc1	0	0	0	0	0	0	0	0	0	0	null	0
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO	1	1	0	null	0	0	0	1	0	0	0	0
CCc1ccccc1O	0	0	0	0	0	0	0	0	0	0	0	0
C=CC(=O)CC	0	0	0	0	0	0	0	0	0	0	null	0
CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O	1	0	0	0	0	0	0	null	0	null	0	0
Cc1ccccc1OCC(O)CO	0	0	0	0	1	null	0	0	0	0	0	0
COc1ccccc1OCC1CNC(=O)O1	0	0	0	0	0	0	0	0	0	0	0	0
C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1	null	0	0	null	null	0	0	0	0	0	0	0
CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1	0	0	0	0	0	0	0	0	0	null	null	0
CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C	0	0	0	0	0	0	null	0	0	0	null	0
CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C	1	1	0	null	1	1	0	null	0	0	0	0
CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1	0	0	0	null	null	0	null	null	null	null	1	null
Nc1nc(N)c(N)c(N)n1	null	0	null	null	0	0	0	null	0	0	1	0
N=C(N)NCCC[C@H](N)C(=O)O	null	null	null	null	null	null	null	0	null	0	null	null
CC[Ge](Cl)(CC)CC	0	0	0	0	1	0	0	0	0	0	0	0
CCN1C=CN(C)C1C	0	0	0	0	0	0	0	0	0	0	0	0
CCCC[N+]1(C)CCCCC1.O=S(=O)([O-])C(F)(F)F	0	0	0	0	1	0	0	0	0	0	0	0
O=Cc1cccc([N+](=O)[O-])c1	0	0	0	0	0	0	0	0	0	0	0	0
Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)OCCN(C)C)cc12	0	0	1	0	0	0	0	null	0	0	null	0
C[C@@H](CSC(=O)c1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O	0	0	0	0	0	0	0	0	0	0	0	0
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=CCS[C@H]12)c1csc(N)n1	0	0	0	0	0	0	0	null	0	null	0	0
CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1	0	0	0	null	null	0	1	null	null	1	1	1
CCC[N+]1(C)CCCC1.O=S(=O)([O-])C(F)(F)F	0	0	0	0	0	0	0	0	0	0	0	0
CCN(CC)CCOc1ccccc1OC	0	0	0	0	0	0	0	null	0	null	0	0
CCC1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O	0	0	0	0	0	0	0	null	0	null	1	0
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)C2CC2)C[C@@H](O)C[C@@H]1O	0	null	0	0	0	0	null	1	0	1	1	null

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