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	TOX9606	CC(C)=CC=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX6125	CC(C)(C#N)C(C)(C)C#N	0
null	0	0	0	0	0	0	0	0	0	0	TOX6122	CN(C)CCN(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX5117	CSSC	0
null	null	0	0	null	0	0	0	0	null	0	TOX5112	CC(C)C(C)C	0
0	0	0	0	0	0	0	0	0	null	0	TOX5111	CCC(C)(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX1638	CC(Cl)(Cl)[N+](=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX1639	CCCCCCCCC=O	0
0	0	0	0	null	0	0	0	0	0	0	TOX1636	CC(C)C(=O)O	0
0	0	null	null	0	0	0	null	0	1	null	TOX1637	O=[N+]([O-])C(Br)Br	1
0	0	0	0	1	0	0	0	0	0	0	TOX1634	CCC(C)C(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1635	CC(C)C=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1632	CC(CCC(=O)O)C(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1633	CCCC(C)C(=O)O	0
null	null	null	null	null	null	null	null	0	null	null	TOX2585	NCCCNCCSP(=O)(O)O	0
0	0	null	null	null	0	0	0	1	0	0	TOX24390	CNC(=S)NN	0
0	0	0	0	0	0	0	0	0	0	0	TOX24393	CC(=N\O)/C(C)=N/O	0
0	0	0	null	0	0	0	0	0	null	0	TOX24395	CCCCCCCCCCCCBr	null
0	0	0	0	0	0	0	0	null	0	0	TOX28637	CC(=O)N[C@@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	null
0	0	0	0	null	0	0	0	0	0	0	TOX24397	O=S(=O)(O)C(F)(F)F	0
0	0	null	0	0	0	0	0	0	0	0	TOX24396	COCCOCCOCCOCCOC	0
0	0	0	0	0	0	0	0	0	0	0	TOX22490	CCO[Si](C)(OCC)OCC	0
0	0	0	0	0	0	0	0	0	null	0	TOX22491	CCCCC[Si](OCC)(OCC)OCC	0
0	0	0	0	1	0	0	0	0	0	0	TOX7297	O=C(O)CCCCCCCCCCC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX7294	CCC(C)NC(N)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX7295	CCSCCCl	null
0	null	null	1	null	1	null	null	1	1	null	TOX7292	CCCC[Sn](Cl)(Cl)CCCC	1
0	0	0	0	0	0	0	0	0	null	0	TOX7293	C=C(C)C(=O)OCC(CC)CCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX7291	CO[Si](OC)(OC)OC	null
0	0	0	0	1	0	0	0	0	0	0	TOX3986	[C-]#N.[Cu+]	0
0	0	0	0	0	0	0	0	0	0	0	TOX7749	CC(C)(C)C(=O)CCl	0
0	0	0	0	0	0	null	0	0	null	null	TOX7740	CCCCC(CC)COP(=O)(O)O	null
0	0	0	0	0	0	0	0	0	0	0	TOX7747	CCC(C)(C#N)/N=N/C(C)(C#N)CC	0
0	0	0	0	0	0	0	0	0	0	0	TOX3678	CC(S)C(=O)NCC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX15001	C=CCCCCCCCCC(=O)O	0
0	null	1	null	0	null	null	1	1	0	null	TOX226	[Cd+2]	null
0	0	0	0	0	0	0	0	1	0	0	TOX222	CCCCNC(N)=O	0
0	0	0	0	0	0	0	0	0	null	0	TOX7603	N#CCN(CC#N)CCN(CC#N)CC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX21370	CC(O)C(CO)C(C)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX21371	COCCOCCOCCOCCOCCO	0
0	0	0	null	0	0	0	0	0	0	0	TOX29140	CC(CC(=O)Cl)CC(C)(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX15266	CC/C=C\CCCCCCCCCCOC(C)=O	0
0	0	0	null	0	0	null	0	null	1	0	TOX5307	CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC	null
0	0	0	0	0	0	0	0	0	0	0	TOX5934	C=C(C)C(=O)OCC(C)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1938	CCCCCCCCBr	0
0	0	0	0	0	0	0	0	0	0	0	TOX6918	CCCCCCCCCCCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX6914	C=CCCCCCCCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX6915	CCCCCCCCCCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX6912	COCCOCCOCCO	0
0	0	0	0	0	0	0	0	null	0	0	TOX6913	CCCCCCCCCCCC	0
0	0	0	0	0	0	0	0	0	null	0	TOX7534	C[N+](C)(C)CC(O)CCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX20154	C=C(C)C(=O)NCCCN(C)C	0
0	0	0	0	0	0	0	0	null	0	0	TOX7530	C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C	0
0	0	0	null	0	0	null	0	null	null	null	TOX24893	CCCCCCCCC(CCCCCC)C(=O)O	null
0	0	0	0	0	0	0	0	0	0	0	TOX24897	CCC(CO)CO	0
0	0	0	0	0	0	0	0	0	0	0	TOX24894	CC(CN)CC(C)(C)CCN	0
0	0	0	0	0	0	0	0	0	0	0	TOX24899	CC(C)CC(C)(N)C#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX9167	CNC(=S)[S-]	0
0	0	0	0	0	0	null	0	0	0	0	TOX9164	CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX9160	CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO	0
0	0	0	0	0	0	0	0	0	0	0	TOX1351	[SnH2+2]	0
0	0	0	0	0	0	0	0	0	null	0	TOX4182	COCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX4185	COC(=O)Cl	0
0	0	0	null	null	0	null	0	0	0	null	TOX9298	CCCCCCCCCCCCOCCOS(=O)(=O)[O-]	null
0	0	0	0	0	0	0	0	0	0	0	TOX9299	CCCCCCCCCCCCCCCCCCOCCO	0
0	0	0	0	null	0	0	0	0	0	0	TOX7195	CCCCCCCCCCCCCCCC	null
0	0	0	0	0	0	0	0	0	0	0	TOX7197	COC(=O)C(C)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX3862	CNC(=O)O/N=C/C(C)(C)S(C)(=O)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX2113	C=CC(Cl)CCl	0
0	0	0	0	1	0	0	0	0	0	0	TOX3244	CNC[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	TOX25053	C[N+](C)(C)CCCCCC[N+](C)(C)C	0
0	0	0	0	0	0	0	0	0	null	0	TOX6740	COC(=O)CCCCCCCCC(=O)OC	0
0	0	0	0	0	0	0	null	0	0	0	TOX12077	O=[Se]([O-])[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX24807	COC(=O)CCCCCCCC(=O)OC	null
0	0	0	null	0	0	0	0	1	0	0	TOX22315	CCOC(=S)[S-]	1
0	0	0	0	0	0	0	0	1	0	0	TOX24800	CCCCN(CCCC)C(=S)[S-]	0
0	0	0	0	null	0	0	0	null	null	0	TOX26653	CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)[O-]	null
0	0	0	0	0	0	0	0	0	0	0	TOX29356	CCCCCCCCCCCCCCCCBr	0
0	0	0	0	0	0	0	0	0	0	0	TOX29355	CC(C)(C)C(=O)CC(=O)C(C)(C)C	null
0	0	0	0	0	0	0	0	0	0	0	TOX24485	CCOC(=O)C=CC(=O)O	1
0	0	0	0	0	0	0	0	0	0	0	TOX21580	N#CCNCC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX27529	CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-]	1
0	0	0	0	0	0	0	0	0	0	0	TOX4666	OCCCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX4664	CCCC=NO	0
null	null	null	null	null	null	null	null	0	null	null	TOX31403	C/C(=N\O)[C@@H](C)NCC(C)(C)CN[C@H](C)/C(C)=N/O	0
null	0	0	0	1	0	0	0	0	null	0	TOX27930	CC[S+](C)CC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F	0
0	null	0	null	null	1	null	null	1	null	null	TOX24379	Cl[Au](Cl)Cl	1
0	0	0	0	0	0	0	0	0	null	0	TOX6108	NCCNCCNCCNCCN	null
0	1	0	null	null	0	1	1	null	0	null	TOX6107	C=CC(=O)OCCOCCOCCOCCOC(=O)C=C	1
0	0	0	0	0	0	0	0	0	0	0	TOX9626	O=C[O-]	0
0	0	0	0	0	0	0	0	0	null	0	TOX21962	CCO[Si](CC)(OCC)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX1658	CCC=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1659	O=C(O)CC(=O)O	1
0	0	0	0	0	0	0	0	0	0	0	TOX1650	CC(=O)C(=O)O	1
0	0	0	0	null	null	0	0	0	0	0	TOX1652	CCCCCCCCCCCCCCC(=O)O	0
0	0	0	0	1	0	0	0	0	0	0	TOX1655	CCCCC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX937	O=[N+]([O-])[O-].[Na+]	0
0	0	0	0	0	0	0	0	0	0	0	TOX939	O=C(O)CN(CC(=O)O)CC(=O)O	1
0	null	0	null	0	0	null	0	1	null	0	TOX4944	N#CCCC(Br)(C#N)CBr	null
0	0	0	0	null	0	0	0	0	0	0	TOX2306	CCOP(=O)(OCC)SCCSCC	0