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	TOX4091	CCCN(CCC)C(=O)SCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX6059	N#CCCC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX1575	CC(Cl)(Cl)C(=O)O	0
0	null	0	null	0	1	1	1	0	null	1	TOX1577	O=C(CCl)CCl	null
0	0	0	0	0	0	0	0	0	0	0	TOX1576	CC(=O)C(Cl)Cl	0
0	0	0	0	0	0	0	0	1	0	0	TOX1520	CCCCOCCOCCOCCO	0
null	null	null	null	null	null	null	null	0	null	null	TOX31685	CCCCCCCC/C=C/C(=O)[O-].CCCCCCCC/C=C/C(=O)[O-]	0
0	0	null	0	0	0	0	0	0	0	0	TOX1863	CCOC(=O)CC(=O)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX2008	CCCCCCCCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX2009	CCCCCCNCCCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX2004	ClCCCCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX2006	CCCCCCOC(C)=O	0
0	0	0	0	null	0	0	0	0	0	0	TOX5055	CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC	0
0	0	0	0	0	0	0	0	0	null	0	TOX2001	CCOC(C)=O	0
1	1	0	0	0	0	0	0	0	0	0	TOX5050	NCCNCCN	0
0	0	0	0	0	0	0	0	0	null	0	TOX5051	CCOP(=O)(CC)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX32	NC(=O)CCCCC(N)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX39	CNC(=O)ON=CC(C)(C)SC	0
0	0	1	0	0	0	0	0	0	0	0	TOX703	NN	0
0	0	0	0	0	0	0	0	0	0	0	TOX833	COC(C)(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX834	COC(N)=O	0
0	0	null	0	0	0	0	0	0	null	0	TOX835	COC(=O)NN	0
1	0	null	null	0	null	0	0	0	0	0	TOX8956	CCCCCCCCCCCCCCCCCCOCC(O)CO	0
0	0	0	0	0	0	0	0	0	0	0	TOX7528	CSCCC=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX7529	CC(C)(C)C(=O)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX7832	CCCCC(CC)COC(=O)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX7525	CCCCC(CC)C(=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX7835	C/C=C/C=C/C(=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX27659	CCCCCC=CCC(=O)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX27651	CCCCCCCCC(=O)OCC	0
0	0	0	0	0	0	0	0	null	0	0	TOX27655	CCCCCCCC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX27654	CCCCCCCCCCCCCC(=O)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX27657	CCCCCCC(O)CCOC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX27656	C=CCCCCCCCCO	0
null	null	null	null	null	null	null	null	0	null	null	TOX5390	CCCCCCCCCCCCCCCCN	0
0	0	0	0	0	0	0	0	0	null	0	TOX26383	CNC(=O)NC(O)C(Cl)(Cl)Cl	0
0	null	null	0	0	0	0	0	0	0	0	TOX27035	CCCCCCC/C=C/C=O	null
0	0	0	0	0	0	0	0	null	null	0	TOX27034	CC/C=C\CC/C=C/C(OCC)OCC	1
0	0	0	0	1	0	0	0	0	0	0	TOX27030	C[C@@H](O)C(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX4674	CCCCOCCOCCSC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX1902	BrCCCBr	0
0	null	0	0	0	0	0	0	0	null	null	TOX9776	CCCCCCCCCCCCCOS(=O)(=O)[O-]	0
0	0	0	0	null	0	0	0	0	0	0	TOX1291	O=S(=O)([O-])[O-].[Na+].[Na+]	0
0	0	0	0	0	0	0	0	0	0	0	TOX5603	CNCCO	0
0	0	0	0	0	0	0	0	0	null	0	TOX5604	CCOC(C)(C)C	null
0	0	0	0	0	0	0	0	null	null	0	TOX5609	COC=O	0
0	0	0	0	0	0	0	0	null	0	0	TOX26924	COC(=O)CCC[N+](C)(C)C	null
0	0	0	0	0	0	0	0	0	0	0	TOX22232	CC(CC=O)CCCC(C)(C)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX16690	CC(C)COC(=O)CCCCC(=O)OCC(C)C	0
0	0	null	null	null	0	0	0	0	0	0	TOX7543	CCN(O)CC	0
0	0	0	0	0	0	0	0	0	0	0	TOX13754	C=CC(=O)NC(C)C	0
0	0	0	0	1	0	0	0	0	0	0	TOX27003	[O-][Cl+3]([O-])([O-])[O-]	0
0	0	0	0	0	0	0	0	0	null	0	TOX1036	CCN(C)N=O	0
0	0	0	0	0	0	0	0	0	null	0	TOX1741	CCCCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX1032	CCCN(CCC)N=O	0
0	0	0	0	1	0	0	0	0	0	0	TOX9108	C[N+](C)(C)C	0
0	0	0	0	0	0	0	0	0	null	0	TOX2218	C=C(C)C(=O)OC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX24400	CCCC[N+](CCCC)(CCCC)CCCC	0
0	0	0	0	null	0	0	0	0	0	0	TOX24402	CC(=O)CC(=O)OC(C)(C)C	0
0	0	1	0	0	0	0	0	0	0	0	TOX24405	N=C(N)NN	0
0	0	0	0	0	0	0	0	0	0	0	TOX24404	OCCSSCCO	null
0	0	0	0	0	0	0	0	0	0	0	TOX24409	ClCCCCCCCl	0
0	0	0	0	0	0	0	0	0	1	0	TOX131	[Ba+2]	0
0	0	0	0	0	0	0	0	0	0	0	TOX5849	C=CCCC	0
0	0	0	0	null	0	0	0	0	0	0	TOX21573	CCOC(=O)CP(=O)(OCC)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX21575	O=C(O)COCC(=O)O	0
0	0	null	0	0	0	0	0	null	null	0	TOX5846	CCCCC	0
0	0	0	0	0	0	0	0	0	null	0	TOX29385	N#CC(C#N)=C(C#N)C#N	1
0	0	0	0	0	0	0	0	0	0	0	TOX2666	C[N+](C)(C)CC(=O)[O-]	0
0	0	0	0	0	0	0	0	0	null	0	TOX5591	CN(CCO)CCO	0
0	0	0	null	null	0	null	0	0	0	0	TOX5595	C=CC(=O)NCNC(=O)C=C	1
0	null	0	null	null	1	1	1	1	null	1	TOX5599	N#CSCSC#N	null
0	null	null	null	null	null	null	null	null	1	null	TOX14997	CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC	null
0	null	0	0	0	0	0	0	0	0	0	TOX6824	CCCCS	0
0	0	0	0	0	0	0	0	null	0	0	TOX26713	C[S+](C)CCC(N)C(=O)O	null
0	0	0	0	0	0	0	0	0	0	0	TOX22007	CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OCC(O)CO	null
0	0	0	0	0	0	0	0	0	0	0	TOX22006	CCCCCCCC(=O)OCC(O)CO	0
0	0	0	null	0	0	0	0	0	null	0	TOX22005	CCCCCCCCCCCCCC(=O)OCC(O)CO	0
0	0	0	0	0	0	0	0	0	0	0	TOX7997	C=CCN(CC=C)C(=O)C(Cl)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX7991	CCCCCCCCCCCCCCCCO	1
0	0	0	0	0	0	0	0	0	null	0	TOX4183	C=CC(=O)OC	0
0	0	0	0	0	0	0	0	0	null	0	TOX9169	CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)OC	0
0	0	0	0	0	0	0	0	0	null	0	TOX20710	C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C	0
0	1	0	null	null	1	1	1	1	1	1	TOX20712	CC[Sn](Br)(CC)CC	null
0	0	0	0	0	0	0	0	0	0	0	TOX24879	CCC(CO)(CO)COCC(CC)(CO)CO	0
0	0	0	null	0	0	0	0	0	0	0	TOX24870	C=C(C)C(=O)OCCCCOC(=O)C(=C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX24655	CCCCCCCCCCCC(=O)N(CC)CC	0
0	0	0	0	0	0	0	0	0	null	0	TOX24656	N#CCCOCCOCCC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX24873	C=CC(=O)OCCCCCCCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX24875	CN(C)CCN(C)CCO	0
0	0	1	0	0	0	0	0	0	0	0	TOX6228	CCOP(=O)(OCC)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX6223	CC(=O)OCCOCCOCCOC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX9904	OCCC(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	null	0	0	0	0	0	0	TOX728	NNCCO	0
0	0	0	null	1	0	0	0	0	0	0	TOX12459	CCOP(=S)(OCC)SCSCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX5100	C=CC(=O)OCCN(C)C	null
0	0	0	0	0	0	0	0	0	null	0	TOX4283	CCOCC(C)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX5102	CN(C)CCCN	0
0	0	0	0	0	0	0	0	0	null	0	TOX7178	COC(C)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX583	C=CC(=O)OCC	0