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	TOX20800	CC(O)(P(=O)(O)O)P(=O)(O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX5110	CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C	null
0	0	0	0	0	0	0	0	0	null	0	TOX22514	OC[C@H](O)[C@@H](O)[C@H](O)CO	0
null	null	null	null	null	null	null	null	0	null	null	TOX22517	CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2]	0
0	0	0	0	0	0	0	0	0	0	0	TOX6612	CC(C)COC(=O)C(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX6615	C=C(C)C(=O)OCCOC(=O)C(=C)C	0
0	0	0	null	0	null	null	null	0	null	null	TOX26529	CCCCCCCCCCOCC(O)CN	null
0	0	0	0	0	0	0	0	0	0	0	TOX1883	C#CCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX1885	CC(O)CC(C)(C)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1886	CC(C)(C)CC(C)(C)N	0
0	0	0	0	0	0	0	0	0	0	0	TOX1889	CC(=O)CC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX1888	CCCC(C)=O	0
0	0	0	0	0	0	0	0	1	0	0	TOX22187	CCCCNC(=S)NCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX22188	CCCCNC(=O)NCCCC	0
0	0	0	null	0	0	0	0	1	0	0	TOX7875	CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO	0
0	0	0	0	0	0	0	0	0	0	0	TOX27698	CC/C=C\CCCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX10138	CC(=O)CCC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX21464	N#CCCNCCC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX19719	O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2]	0
0	null	0	null	null	null	null	0	null	null	null	TOX24913	CCCCCCCCCCCC(=O)NCCCN(C)C	null
0	0	0	0	0	0	0	0	0	0	0	TOX24911	CC(C)CCCCCOC(=O)CCS	0
0	0	0	0	0	0	0	0	0	0	1	TOX24919	CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS	0
0	0	0	0	0	0	0	0	0	0	0	TOX9739	F[B-](F)(F)F.[H+]	null
0	0	0	0	0	0	0	0	0	0	0	TOX27158	CCCCCC(C)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX14836	[I-].[K+]	0
0	0	0	0	0	0	0	0	0	0	0	TOX5391	C/C=C/C=C/C=O	1
0	0	0	0	0	1	0	0	0	0	0	TOX5395	C[Si](C)(C)N[Si](C)(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX4783	C=CC(=O)OCCCl	null
0	0	0	0	null	0	0	0	0	0	0	TOX28632	O=C(O)/C=C(\CC(=O)O)C(=O)O	0
null	null	null	null	null	null	null	null	0	null	null	TOX28630	O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO	0
0	0	0	0	0	0	0	0	null	0	0	TOX28635	CCCCC(=O)[O-]	null
0	0	0	0	0	0	0	0	0	0	0	TOX7019	CCCCCCCCCCCCCC(=O)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX7014	CCCCCCC(C)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX22494	CCC[Si](OC)(OC)OC	0
0	0	0	0	null	0	0	0	0	0	0	TOX3702	NCCNCCNCCN	0
0	0	0	0	0	0	0	0	0	0	0	TOX4931	CCCCCNCCCCC	0
0	0	0	0	1	0	0	0	0	0	0	TOX4284	COCC(C)O	0
null	null	null	null	null	null	null	null	0	null	null	TOX25914	NCC(=O)CCC(=O)O	null
0	0	0	0	1	0	0	0	0	0	0	TOX173	ClCOCCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX179	CC(O)CNCC(C)O	0
0	0	0	0	null	0	0	0	1	0	0	TOX21803	[Cu]I	null
0	0	0	0	0	0	0	0	0	0	0	TOX21530	CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX6867	O=C(O)CCCCCCCCC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX6864	CCCCCCCC(=O)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX6863	CC(O)COCC(C)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX22379	CO[Si](C)(C)OC	0
0	0	0	0	null	0	null	0	0	0	0	TOX1553	CCCCCCCCCC=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1557	BrCBr	0
0	0	0	0	0	0	0	0	0	null	0	TOX1554	CCCCCCCCCC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX27484	O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mg+2]	0
0	0	0	0	1	0	0	0	0	0	0	TOX27487	CCCCCCCCCOS(=O)(=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX7244	CCC(Cl)CCl	0
0	null	0	0	1	1	1	1	null	0	null	TOX24615	C=CC(=O)OCCOC(=O)C=C	1
0	0	0	0	0	0	0	0	0	0	null	TOX24616	CCCC[P+](CCCC)(CCCC)CCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX24619	CCCCCCCCNC	0
null	null	null	null	null	0	0	0	0	0	0	TOX761	C=CC(=C)C	0
0	null	0	null	0	0	0	0	null	0	0	TOX762	CC(C)O	0
0	0	0	null	0	0	0	0	0	0	0	TOX17072	CCCC(CCC)C(=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX27875	CC(C)C[P+](C)(CC(C)C)CC(C)C	0
0	null	null	1	null	null	null	null	null	1	null	TOX27876	CCCCCCCC[P+](CCCCCCCC)(CCCCCCCC)CCCCCCCC	null
0	0	0	1	0	0	0	0	0	null	0	TOX6261	O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX5079	CC(C)CNCC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX545	NC(=S)NNC(N)=S	0
0	0	0	0	0	0	0	0	0	0	0	TOX546	NC(=S)C(N)=S	null
0	0	0	null	0	null	1	1	1	null	1	TOX813	C[Hg]Cl	null
0	1	1	null	null	1	1	null	1	null	1	TOX811	[Hg+2]	null
0	0	0	0	0	0	0	0	0	null	0	TOX548	CCCCCCCCCCCCNC(=N)N	null
0	0	0	null	0	0	null	0	1	null	0	TOX29082	CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC	null
0	0	0	0	0	0	0	0	0	0	0	TOX14816	CNC(=O)/C=C(\C)OP(=O)(OC)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX27670	CC=CC(=O)CC	0
0	null	0	null	0	0	null	0	0	null	1	TOX5948	O=[Cr](=O)([O-])O[Cr](=O)(=O)[O-]	1
0	0	0	0	0	0	0	0	0	0	0	TOX9710	O=P(Cl)(Cl)Cl	0
0	0	0	null	0	0	0	0	0	0	0	TOX1761	CC(N)CN	0
0	0	0	0	null	0	0	0	0	0	0	TOX1762	CCC(C)O	0
0	null	null	null	null	null	null	null	null	null	null	TOX25881	CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC	null
0	0	0	0	0	0	0	0	0	0	0	TOX1764	CC(O)CN	0
0	0	0	0	0	0	0	0	0	0	0	TOX20540	COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX24935	CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](O)OC(C)=O.CC(=O)O[Cr](OC(C)=O)OC(C)=O	null
0	0	0	0	0	0	0	0	0	0	0	TOX24931	C=C(C)C(=O)OCCNC(C)(C)C	0
0	0	0	0	null	0	null	0	0	0	null	TOX25084	O=C(O)[C@@H](S)[C@H](S)C(=O)O	1
0	0	0	0	0	0	0	0	0	null	1	TOX24728	O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS	null
0	0	null	0	0	0	0	0	0	0	0	TOX7032	CC(C)(N)CO	0
0	0	0	0	0	1	0	0	0	0	0	TOX7036	CC(C)(CO)CO	0
0	0	0	0	0	0	0	0	0	0	0	TOX7034	O=[N+]([O-])C(CO)(CO)CO	1
0	0	0	0	0	0	0	0	0	null	0	TOX7039	OCC(CO)(CO)COCC(CO)(CO)CO	0
0	0	0	0	0	0	0	0	0	0	0	TOX3722	O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX3723	NC(CO)(CO)CO	0
0	0	null	0	0	0	0	0	0	0	0	TOX24428	CO[Si](CCCS)(OC)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX24423	C[N+](C)=CCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX24425	COC(=O)CCC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX29361	O=[Zr](Cl)Cl	null
0	0	0	null	0	0	0	0	0	0	0	TOX3270	CN(C)C(=N)NC(=N)N	0
0	null	null	null	null	0	null	null	null	1	1	TOX419	CCCC[Sn](CCCC)(OC(C)=O)OC(C)=O	1
0	0	0	0	0	0	0	0	0	0	0	TOX21550	CC(C)=CCC[C@H](C)CCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX6802	CC(C)CC(O)CC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX24916	C=C(C)C(=O)OCCOP(=O)(O)OCCOC(=O)C(=C)C	0
null	0	0	0	0	0	0	0	0	null	0	TOX11497	CC(C)OS(C)(=O)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX11492	C=C(C)OC(C)=O	0
0	null	0	null	0	0	1	null	null	null	0	TOX24910	CC(O)C#CC(C)O	null
0	0	0	0	0	0	0	0	0	0	0	TOX4097	CCCCOCCO	0