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	TOX27062	CCC/C=C/CO	0
0	0	0	0	1	0	0	0	0	0	0	TOX27061	CCCCCCCCCCCCCCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX24902	CCC(C)(CCC(C)C)C(=O)[O-].CCC(C)(CCC(C)C)C(=O)[O-]	0
0	0	0	0	0	0	0	0	null	0	0	TOX24903	CCOC(=O)/C=C(\C)O[Ti](O/C(C)=C/C(=O)OCC)(OC(C)C)OC(C)C	null
0	0	0	0	0	0	0	0	null	0	0	TOX22426	O=C(O)CC(C(=O)O)S(=O)(=O)O	0
0	0	null	0	0	0	0	0	null	0	0	TOX25766	CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC	null
0	0	0	0	0	0	0	0	0	null	0	TOX25765	NCCCC(N)(C(=O)O)C(F)F	0
0	0	null	0	0	0	0	0	0	null	0	TOX25768	CCCCCCCCCCCCCCC[C@H](O)[C@@H](N)CO	0
0	0	0	null	0	0	0	0	0	0	0	TOX16646	CCCCCCC(O)CO	0
0	0	0	0	0	0	0	0	0	0	0	TOX2194	C=CC(=O)OCCCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX12611	CCCSP(=O)(OCC)SCCC	0
0	0	0	1	null	0	0	0	0	1	null	TOX12344	CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl	null
0	0	0	0	0	0	0	0	0	0	0	TOX7007	CCC(=O)OC(=O)CC	null
0	0	1	0	0	0	0	0	0	0	0	TOX4923	N#C/C(N)=C(/N)C#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX4922	NCCCCCCN	0
0	null	null	null	null	null	1	0	1	1	null	TOX166	CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC	1
0	0	0	0	0	0	0	0	0	0	0	TOX167	CC(CCl)OC(C)CCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX164	OCC(CO)(CBr)CBr	0
0	0	0	0	0	0	0	0	0	0	0	TOX168	ClCCOCCCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX2977	O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX7471	CCCCCCCCCCCCCCCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX6872	CCCCN=C=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX6878	OCCSCCO	0
0	0	0	0	0	0	0	0	0	null	0	TOX11444	P#[In]	0
0	0	0	0	0	0	0	0	0	1	0	TOX1526	O=C(O)CC(Cl)C(=O)O	1
0	0	0	0	1	null	0	0	0	0	0	TOX1524	N#CCCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX4733	CCCC(C)(COC(N)=O)COC(=O)NC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX7270	CCCCCCCCCCCCCCCO	0
0	0	0	0	0	0	0	null	0	0	0	TOX7279	[Mn+2]	1
0	0	0	0	0	0	0	0	0	0	0	TOX3966	CCC(C)Cl	0
null	null	null	0	0	0	0	0	0	0	0	TOX1740	CCCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX750	CC(C)CON=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX752	FC(F)OC(Cl)C(F)(F)F	0
0	0	0	0	0	0	0	0	0	0	0	TOX24599	CCCCCCCCOCCC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX6275	CCCCC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX5063	CCCCC(=O)N(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX6608	C=C(CC(=O)O)C(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX6609	CC(C)C(=O)OC(=O)C(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX285	CC(O)CCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX15753	CCCCN(CCC(=O)OCC)C(C)=O	0
null	null	null	null	null	null	null	null	0	null	null	TOX30270	COC(=O)C=C(C)N	0
0	0	null	0	1	0	0	0	0	0	0	TOX26539	CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-]	null
0	0	0	0	null	0	0	0	null	0	0	TOX9651	O=C([O-])[O-].[Sr+2]	0
null	null	null	null	null	null	null	null	0	null	null	TOX26535	CC(C)CCCC(C)N	null
0	0	null	0	null	0	0	0	0	0	0	TOX26534	CC(=O)N[C@@H](CCC(=O)O)C(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX9652	C=CC(=O)OC(C)(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX1890	CC(C)OC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX22196	CCCCOC(=O)C(C)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX22191	CNC(=S)NC	0
0	0	0	0	0	0	0	0	0	null	0	TOX22190	CCCCCCCCCC[N+](C)(C)[O-]	0
0	0	null	0	0	0	0	0	0	0	0	TOX7804	CC(C)(N)C#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX27667	CCCCCCCCCCC=CC#N	0
1	null	0	0	0	0	0	0	0	0	0	TOX4127	CCCCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX27000	ClCCOCCOCCCl	0
0	0	0	0	0	0	0	0	null	0	0	TOX6044	CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	null
0	0	0	0	0	0	0	0	0	0	0	TOX14255	NC(=O)CF	0
0	0	0	0	1	0	0	0	0	0	0	TOX3937	CC(C)(C)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX24928	CC(C)O[Ti](OCCN(CCO)CCO)(OCCN(CCO)CCO)OC(C)C	null
0	0	0	0	0	0	0	0	0	0	0	TOX24929	CCCCCCCCCCCCSC	0
0	0	0	0	0	0	0	0	null	0	0	TOX24921	CCCCC(CC)COC(=O)OOC(C)(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX24927	CCCCC(CC)CO[PH](=O)OCC(CC)CCCC	0
null	null	null	null	null	null	null	null	0	null	null	TOX7026	CCCCCCCCCCCCCCCCCCN(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX7021	CCCCOCCOCCOC(C)=O	0
0	0	0	0	0	0	0	0	null	0	0	TOX24439	CCCCOC(=O)CC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX3733	CCCC(CCC)C(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX24431	CC(C)(C)NCCO	0
0	0	0	0	0	0	0	0	null	0	0	TOX21153	C=CC(N)CCC(=O)O	null
0	0	0	null	null	0	0	0	0	0	0	TOX12361	N#CC(Br)(Br)C(N)=O	null
0	0	0	0	0	0	0	0	0	0	0	TOX27104	CCCC/C=C/C=C\C=O	1
0	0	0	null	0	0	0	0	0	0	0	TOX27106	CC(C)=CCCC(C)CC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX26986	O=C(O)C(O)C(O)C(=O)O	0
null	null	null	null	null	null	null	null	0	null	null	TOX26513	CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C	null
0	0	0	0	0	0	0	0	0	0	0	TOX12954	CC(C)(O)C(=O)O	0
0	0	0	0	1	null	0	0	0	0	0	TOX20728	CCCCOP(=O)(O)OCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX22382	CCCO[Si](OCCC)(OCCC)OCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX4710	CCCC(=O)Cl	0
0	0	0	0	0	0	0	0	1	0	0	TOX1543	CCCCCCCCCl	0
0	0	0	0	0	null	0	0	0	0	0	TOX1545	CC(Cl)C(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1546	O=C(O)CCCl	0
0	0	0	null	0	0	0	0	0	0	0	TOX4715	O=[Cd]	0
0	0	0	0	0	0	0	0	0	0	0	TOX27490	C=CC(C)(CCC=C(C)C)OC(=O)C(C)C	0
0	0	0	0	0	0	0	0	1	0	0	TOX7258	CC(C)OC=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX7253	CCOC(=O)/C=C/C(=O)OCC	1
0	0	null	0	0	0	0	0	0	0	0	TOX7254	CCC(C)COC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX3947	S=C=S	0
0	0	0	0	0	0	0	0	0	0	0	TOX6259	CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX6258	ClCCOP(OCCCl)OCCCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX5041	CCOC(=O)OCC	0
0	1	0	null	1	0	1	1	null	0	0	TOX5045	C=CC(=O)OCCOCCOC(=O)C=C	1
0	0	null	0	1	0	0	0	0	null	0	TOX5047	CCOCCOCCOCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX2018	CCOP(=S)(OCC)SCCSCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX5049	COCCOCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX2010	CCCCCCCC/C=C\CCCCCCCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX3930	ClC(Cl)(Cl)Br	0
0	0	0	null	0	0	0	0	0	null	null	TOX17706	O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	0
0	0	0	0	0	0	0	0	0	null	0	TOX5363	O=C(O)CO	0
0	0	0	0	1	0	0	0	0	0	0	TOX5364	O=CC=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX809	O=S(=O)([O-])CCS	0
0	0	0	0	0	0	0	0	0	0	0	TOX26042	CCCCCCCCCCCCSCCOCCO	null
0	0	0	0	null	0	0	0	null	0	0	TOX26516	FC(F)(F)COCC(F)(F)F	null