Datasets:

HR-machine
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TOX21

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Split (3)

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	TOX6739	O=C(Cl)OCCOCCOC(=O)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX4263	O=P(O)(O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX9600	C=C(C)C(N)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX27535	CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC	0
1	1	0	0	0	0	0	0	0	0	0	TOX4676	C=CC(=O)OCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX4670	O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O	0
0	0	0	0	0	0	0	0	0	null	0	TOX24973	CCCCC(CC)C(=O)OC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX24975	CC(O)CN(CCCN(C)C)CCCN(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX24974	CN(C)CCCNCCCN(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX9617	O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	0
0	0	0	0	0	0	0	0	0	0	0	TOX6130	CCC[N+](CCC)(CCC)CCC	0
null	null	null	null	null	null	null	null	0	null	null	TOX2738	NC(CSCC(=O)O)C(=O)O	0
0	0	0	0	0	0	null	0	0	0	0	TOX2730	C[N+](C)(C)CCOC(N)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1648	CC(=O)CCC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1643	CCCCCCCC=O	0
0	0	0	0	1	1	0	0	0	0	0	TOX1642	CCCCCCCCCCCCCCCCCC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1641	CCCCCCCCC(=O)O	0
0	0	0	0	1	1	0	0	0	0	0	TOX1640	O=C(O)CCCCCCCC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1647	CCCC(=O)C(=O)O	null
0	0	0	0	0	0	0	0	0	0	0	TOX1646	O=C(O)CC(=O)C(=O)O	null
0	0	0	0	0	0	0	0	0	0	0	TOX1645	CCCCCCCC(=O)O	0
0	0	0	0	null	0	0	0	0	0	0	TOX927	CCCCN(CCCC)C(=S)S[Ni]SC(=S)N(CCCC)CCCC	0
0	0	0	0	0	0	0	0	0	null	0	TOX928	[Ni+2]	0
0	0	null	0	1	0	0	0	null	0	0	TOX28629	CCCCCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	null
1	0	0	null	0	0	0	0	null	0	0	TOX28623	CCCCCCCCCCCCCCCCCC(=O)O[AlH3](O)O	null
0	0	0	0	0	0	0	0	0	0	0	TOX1917	CCCCCC	0
0	0	0	0	0	0	0	0	1	0	0	TOX1916	CCCCCC(C)=O	0
0	0	0	0	null	0	0	0	0	0	0	TOX1915	CCOC(=O)CCCCCCCCC(=O)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX1914	CC(=O)CCC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX7774	O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Fe+3]	1
0	0	0	0	0	0	0	0	1	0	0	TOX7770	C=CC(=O)NC(C)(C)CS(=O)(=O)O	0
0	null	null	null	null	1	null	1	null	1	null	TOX7773	C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C	1
0	0	0	0	null	0	0	0	0	0	0	TOX7772	CC(CN)CCCN	0
0	null	0	null	0	null	null	1	1	0	null	TOX24504	O=[N+]([O-])O[Cd]O[N+](=O)[O-]	null
0	0	0	0	0	0	0	0	0	0	0	TOX210	CCCCN(CCCCO)N=O	0
0	0	0	null	null	0	0	0	1	0	1	TOX213	CCCCN(N=O)C(=N)N[N+](=O)[O-]	null
0	0	0	0	0	0	0	0	0	0	0	TOX7615	CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX29286	CCOC(=O)C(Cl)C(C)=O	0
0	0	0	0	0	0	0	0	0	null	0	TOX29282	COC(=O)C(C)=O	0
0	0	1	0	1	0	0	0	0	0	0	TOX6691	CC(=O)OCC(COC(C)=O)OC(C)=O	0
0	0	0	0	1	0	0	0	0	0	0	TOX6694	CCCCC(CC)COC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX6697	CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC	0
0	0	null	0	0	0	0	0	0	0	0	TOX26348	N[C@@H](COP(=O)(O)O)C(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX11591	COCC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX26345	NC(=O)CC[C@@H](N)C(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX26347	CC(C)C[C@@H](N)C(=O)O	0
0	0	1	0	0	0	0	0	1	0	0	TOX1346	NNC(N)=S	null
0	0	0	0	0	0	0	0	null	0	0	TOX24881	COC(=O)NCCC[Si](OC)(OC)OC	1
0	0	0	0	0	0	0	0	0	0	0	TOX24880	CCCOCCOCCOCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX24883	CCCCS(=O)(=O)Cl	0
0	0	0	null	0	0	0	0	0	0	0	TOX24882	C=C(C)C(=O)OCCOCCOC(=O)C(=C)C	0
0	0	0	0	0	0	0	0	0	1	0	TOX24888	CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-].[Ba+2]	0
0	0	1	0	0	0	0	0	0	0	0	TOX1348	NC(N)=S	0
0	0	0	0	0	0	0	0	0	0	0	TOX9110	CCC(C)(O)CCCC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX7188	CC(=O)OC(C)OC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX7186	CCOC(=O)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX3875	NS(=O)(=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX307	COCCl	0
0	0	0	0	0	null	0	0	0	0	0	TOX303	C[N+](C)(C)CCCl	null
0	0	0	null	0	0	0	0	0	0	0	TOX17511	CCOP(=S)(OCC)SCCl	0
0	0	0	0	0	0	0	0	0	null	0	TOX5318	C=CC(=O)CC	0
null	null	null	null	null	null	null	null	0	null	null	TOX21056	N=C(N)NCCC[C@H](N)C(=O)O	0
0	0	0	0	1	0	0	0	0	0	0	TOX29341	CC[Ge](Cl)(CC)CC	0
0	1	0	null	0	1	1	1	0	0	1	TOX4209	COP(=O)(OC)OC(Br)C(Cl)(Cl)Br	1
0	0	0	0	0	0	0	0	0	0	0	TOX584	CCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX27614	CC(C)=CCC/C(C)=C/COC=O	0
0	0	0	0	0	0	null	0	0	0	0	TOX24598	CC(C)(CO)C(O)C(=O)NCCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX7407	CCOP(=O)(Cl)Cl	0
0	null	0	null	null	null	1	0	null	1	null	TOX7403	CCCC[Sn](Cl)(CCCC)CCCC	1
0	0	0	0	0	0	0	0	0	null	0	TOX7400	COC(C)(OC)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX11294	CCOCC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX27517	CCCCCCCCCOC(=O)CCCCC(=O)OCCCCCCC	null
0	0	0	0	0	0	0	0	0	0	0	TOX27511	CCCCCCCCCCCCCCCC(=O)OCC	0
1	0	0	null	0	0	0	0	0	0	0	TOX27519	CCCCCCOC(=O)C(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX5557	COC(C)(C)CC(C)=O	0
null	null	null	null	null	null	null	null	0	null	null	TOX27778	NCCCC(O)(P(=O)([O-])O)P(=O)(O)O	0
0	0	1	0	0	0	0	0	0	0	0	TOX9329	COC(C)COC(C)COC(C)CO	0
0	0	0	0	0	0	0	0	0	0	0	TOX5122	COC(=O)CCCC(=O)OC	0
0	0	0	0	0	0	0	0	0	null	0	TOX21918	OCCOCC#CCOCCO	null
0	0	0	0	0	0	0	0	0	null	0	TOX21914	NCCOCCN	0
0	0	0	0	0	0	0	0	0	0	0	TOX21916	CCCCOC(=O)C(=O)OCCCC	0
0	0	0	0	null	0	0	0	0	0	0	TOX21917	OCCN(CCO)CCN(CCO)CCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX1597	CCCCCCC=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1590	CCCCCCCCCCCC(=O)O	0
0	0	0	0	0	0	0	0	0	null	0	TOX901	O=C(O)CCl	null
0	0	0	0	0	0	0	0	0	null	0	TOX24698	CCC(C)SSC(C)CC	0
0	0	0	0	0	0	0	0	0	0	0	TOX24697	C#CC(O)C(CC)CCCC	0
0	0	0	0	1	0	0	0	0	0	0	TOX1665	CCCCCCCCCCCCCC=O	0
0	null	0	null	null	1	1	1	1	null	null	TOX1667	O=CC(Br)(Br)Br	1
0	0	0	0	0	0	0	0	0	0	0	TOX1666	CCCCCCCCCCCCCC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1668	O=C(O)C(Br)(Br)Br	1
0	0	0	0	0	0	0	0	0	0	0	TOX1937	CCCCCCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX1936	N#CCCCCC#N	0
0	0	0	0	null	0	0	0	0	0	0	TOX1931	CCCCCCO	0
0	0	0	0	0	0	0	0	1	null	0	TOX1930	CCCCCCN	0
0	0	0	0	0	0	0	0	0	0	0	TOX1932	OCCNCCO	0
0	0	0	0	1	0	0	0	0	0	0	TOX7798	C=C(C)CNCC	0
0	0	0	1	0	0	0	0	0	0	0	TOX7797	CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX7792	CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX13276	CCCOCC(C)OCC(C)O	null