Datasets:

HR-machine
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TOX21

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train · 6.26k rows

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 ⌀
0	0	0	0	0	0	0	0	0	0	0	TOX1654	O=C(O)CCCC(=O)O	0
0	0	0	null	0	0	0	1	0	0	0	TOX5279	C=C(C#N)C(=O)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX20656	CC(C)C(Br)C(=O)NC(N)=O	1
0	0	0	0	0	0	0	0	0	0	0	TOX26051	OC[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	0
null	null	null	null	null	null	null	null	0	null	null	TOX31545	CC(C)CCCC(C)NCCC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX7328	O=S(=O)([O-])CO	0
0	0	0	0	0	0	0	0	0	null	0	TOX7329	C=CCCCCCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX24489	CC(=O)C(Cl)C(=O)N(C)C	null
0	0	0	0	0	0	0	0	0	0	0	TOX13649	COC(=O)CC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX24484	CC(C)CCCCCCN	0
0	0	0	0	0	0	0	0	0	0	0	TOX24486	CC(C)NC(=O)NC(C)C	0
0	0	0	0	0	null	1	0	null	1	null	TOX17734	CCCCCCCCCCCCCCC(Br)C(=O)O	null
0	0	0	0	0	0	0	0	0	0	0	TOX24375	C=CCOCC(O)CO	0
0	0	0	0	0	0	0	0	0	0	0	TOX7386	C=CC(=O)OCCCCCCCC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX24378	CCCCC(CC)COC(=O)CC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX6183	CCCCN(CCCC)CCCC	0
0	0	0	0	0	0	0	0	0	0	null	TOX2743	O=NN(CCCl)C(=O)NCCCl	1
0	0	0	0	0	0	0	0	0	null	0	TOX6450	CCO[Si](OCC)(OCC)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX5113	CC(C)CC(C)N	0
0	0	0	0	0	0	0	0	0	null	0	TOX12516	CCCCCCCCSCCO	0
0	0	0	null	0	0	null	1	null	null	1	TOX423	O=C/C(Cl)=C(/Cl)C(=O)O	1
0	0	0	0	0	0	0	0	0	0	0	TOX428	O=C(O)C(Cl)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX1980	CCCCCC(=O)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX1982	CCCCOC(C)=O	0
0	0	0	null	0	0	0	0	0	null	0	TOX1984	CCCCCCCCCCCCN	0
0	0	0	0	1	0	0	0	0	0	0	TOX1986	CCCCOP(=O)(OCCCC)OCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX7916	CCC(C)(CCC(C)C)C(=O)O	0
0	0	0	null	0	0	0	0	0	0	1	TOX15206	C=CCSSCC=C	0
0	null	null	null	null	null	1	null	1	1	null	TOX15204	C=C(C)C(=O)O[Sn](CCCC)(CCCC)CCCC	1
0	0	0	0	0	0	0	0	0	0	0	TOX21424	CC(C)CCCC(C)(C)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX21425	CCC/C=C/C=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1901	CCCOC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX27117	Cl[Yb](Cl)Cl	0
0	1	0	null	0	null	1	1	1	0	1	TOX5401	C=CC(=O)OCCCCCCOC(=O)C=C	1
0	0	0	0	0	0	0	0	0	0	0	TOX8120	C=CC(C)(C)CC(=O)OC	0
null	null	null	0	null	0	0	0	0	0	0	TOX5402	C=CCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX5406	C=C(C)C(=O)OCCCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX9189	N=C(N)N.N=C(N)N.O=C(O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX9182	CC(C)CC(=O)O	null
0	0	0	0	0	0	0	0	0	0	0	TOX1596	CCCCCCCCCCCCCCCCC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX14005	NS(=O)(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX11521	[PbH2+2]	1
0	0	0	null	0	0	0	0	0	0	0	TOX9230	CC(C)(C)N(CCO)CCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX9231	CC(CO)CO	0
1	null	0	0	0	0	0	0	0	0	0	TOX9236	C=C(C)C(=O)OCCCCCCCCCCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX9237	C=C(C)C(=O)OCCC[Si](OC)(OC)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX9234	C=CC(C)CCC=C(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX9235	C=CCCCCCCCCCCC	0
0	null	0	0	0	0	null	0	null	0	null	TOX20461	OCC(S)CS	null
0	0	0	0	0	0	0	0	0	null	0	TOX4437	C=CCOC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1156	CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX24511	CCCOC(=O)CCCCC(=O)OCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX2171	CCCCCCCCCCN	0
0	0	0	0	null	0	0	0	0	0	0	TOX24747	CCCCNP(N)(N)=S	0
0	0	0	0	0	0	0	0	0	0	0	TOX24740	CC(C)OC(=O)CCC(=O)OC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX23919	OC[C@H](O)[C@H](O)CO	0
0	0	null	0	0	0	0	0	0	null	0	TOX367	N[C@@H](CS)C(=O)O	0
null	null	null	null	null	null	null	null	0	null	null	TOX21217	CC(C)(O)C(Cl)(Cl)Cl	0
0	0	0	0	1	0	0	0	0	null	0	TOX24810	CCC(C)CCCC(C)(C)O	0
null	null	null	null	null	null	null	null	0	null	null	TOX26988	NC(CS)C(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX24365	CC(C)(C)NC(N)=O	0
0	null	0	1	null	0	null	0	0	0	null	TOX6900	CCCCCCCCCCCC[N+](C)(C)C	1
0	null	0	null	null	0	null	0	null	1	null	TOX21289	CCCCCCCCCCCCCC[N+](C)(C)C	1
0	0	0	0	0	0	0	0	0	0	0	TOX24493	CCO[Si](CCCNC(N)=O)(OCC)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX27581	CCCCCOC(=O)CCCCC	null
0	0	0	0	0	0	0	0	0	0	0	TOX27582	CCCCCCOC(=O)CC	0
0	0	0	0	0	0	0	0	0	0	0	TOX27585	CC/C=C\CCOC(=O)C(C)C	0
0	0	0	0	null	0	0	0	0	0	0	TOX27587	CC/C=C\CCCCCO	0
0	0	0	0	0	0	0	0	0	null	0	TOX24498	CC[N+](C)(CC)CC	0
0	0	0	0	null	0	0	0	0	0	0	TOX21981	O=C(O)CF	0
0	0	0	0	0	0	0	0	0	0	1	TOX28670	ClCCN(CCCl)CCCl	1
0	0	0	0	0	0	0	0	0	0	0	TOX29346	CCCCCCCCCCCCCC/C(O)=N\C(CO)CCCCCCCCCCCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX6472	O=C(Cl)CCl	null
null	null	null	null	null	null	null	null	0	null	null	TOX2546	CC(=O)NO	0
0	0	0	0	0	0	0	0	0	0	0	TOX622	[Fe+3]	0
0	null	null	null	null	0	null	null	1	null	0	TOX624	CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Fe+3]	null
0	0	0	null	0	0	0	0	null	0	null	TOX12578	CS/C(C)=N/OC(=O)N(C)SN(C)C(=O)O/N=C(\C)SC	null
0	0	0	0	0	0	0	0	0	0	0	TOX199	CCBr	0
null	null	0	0	null	0	0	0	0	0	0	TOX198	ClC(Cl)Br	0
0	0	0	0	0	0	0	0	0	0	0	TOX194	OB(O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX3632	O=C(O)[C@H](O)[C@@H](O)C(=O)O	0
0	0	0	0	0	0	0	0	0	null	0	TOX29293	COCC(O)CO	0
null	0	null	0	0	0	0	0	0	null	0	TOX7641	CC(C)OC(=O)CCCCC(=O)OC(C)C	null
0	0	0	0	0	0	0	0	0	0	0	TOX7640	O=C(O)CC(O)C(=O)O	0
0	0	0	0	0	0	0	0	0	null	0	TOX7647	C=C(C)C(=O)OCCC[Si](Cl)(Cl)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX21400	CCCCC(CC)(CO)CO	0
0	0	0	0	0	0	0	0	0	0	0	TOX27466	CC(C)OCCO	0
0	0	0	0	0	0	0	0	0	null	0	TOX27469	CN(C)CCCN(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX5469	CC(C)CCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX5461	C=C(C)C(=O)OCC(C)C	0
0	0	0	0	0	0	0	0	0	null	0	TOX5466	C=C(C)C(=O)OCCCCCCCC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX1547	CC(=O)CCl	0
0	0	0	0	null	0	0	0	0	null	0	TOX20112	CCCCCCC(=O)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX20111	CCCC(=O)OCC	null
0	0	0	0	0	0	0	0	0	0	0	TOX20110	CCOC(=O)CC	0
0	0	0	0	0	0	0	0	0	0	0	TOX20114	C=CC(=O)NC(C)(C)C	0
0	null	0	0	null	0	0	0	1	null	0	TOX20449	[Cu+2]	null
0	0	0	0	0	0	0	0	0	0	0	TOX5096	COC(=O)CCCCC(=O)OC	0
0	0	0	0	1	0	0	0	0	0	0	TOX1390	ClCC(Cl)CCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX1393	OCCOCCOCCO	0