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	null	0	0	TOX5804	C=CCCCCCC	0
0	0	0	0	null	0	0	0	0	0	0	TOX14957	CCOP(=O)(OCC)OP(=O)(OCC)OCC	null
0	0	0	0	0	0	0	0	0	0	0	TOX4311	O=C([O-])CF	0
0	0	0	0	0	0	0	0	0	0	0	TOX7959	CCCCOCC(C)OCC(C)O	0
0	1	0	null	null	null	1	1	null	0	0	TOX7950	C=CC(=O)OCCOCC(CC)(COCCOC(=O)C=C)COCCOC(=O)C=C	1
0	0	0	0	1	0	0	0	0	0	0	TOX7955	C=CC(=O)OCCCCCC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX4031	Cl/C=C/Cl	0
0	0	0	null	0	0	0	0	null	0	0	TOX4030	Cl/C=C\Cl	null
0	0	0	0	0	0	0	0	0	0	0	TOX4038	OCC(Cl)CCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX6446	CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX7122	COC(OC)OC	0
0	0	0	0	0	0	0	0	null	0	0	TOX27405	CCCC(=O)OCCC(C)CCC=C(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX27155	N[C@@H](CCC(=O)O)C(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX27152	CCCC(=O)OC/C=C(\C)CCC=C(C)C	0
0	0	0	0	0	0	0	0	0	null	0	TOX24834	CP(=O)([O-])OCCC[Si](O)(O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX24831	CCCCOC(=O)C(C)OC(=O)CCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX24832	COC(C=C(C)CCC=C(C)C)OC	0
0	0	0	null	null	0	0	0	0	0	0	TOX24839	C=C[Si](OC(=C)C)(OC(=C)C)OC(=C)C	0
null	null	null	null	null	null	null	null	0	null	null	TOX31622	CCOC(=O)C(=O)CCCCCCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX2605	CC(C)CCON=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX2062	CC(=O)C(C)C	null
null	null	null	null	null	null	null	null	0	null	null	TOX28573	CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].[Gd+3]	0
0	0	0	0	0	0	0	0	0	0	0	TOX18725	CCCCCCCCCCCCCCBr	null
0	0	0	0	0	0	0	0	0	0	0	TOX899	O=[Mo](=O)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX7133	CCOP(=S)(S)OCC	0
0	0	0	0	0	0	0	0	0	1	0	TOX7137	CCCCCCCC/C=C\CCCCCCCC(N)=O	0
0	0	0	0	null	0	null	0	null	1	null	TOX7134	CCCCC(CC)COP(=O)(O)OCC(CC)CCCC	null
0	0	0	0	0	0	0	0	0	0	0	TOX1866	CCCCOC(=O)CCCCC(=O)OCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX325	C[N+](C)(C)CCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX326	O=[Cr]O[Cr]=O	0
0	0	0	null	0	0	0	0	0	0	0	TOX327	[Cr+3]	0
0	0	0	0	0	0	0	0	0	0	0	TOX7544	CC=CC(=O)O	0
0	0	0	0	1	0	0	0	0	0	0	TOX21256	OCCCCCO	0
0	0	0	0	0	null	null	0	null	0	null	TOX27527	CCCCCCCCCCCC(=O)OCC(C)OC(=O)CCCCC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX6224	COCCOCCOCCOC	0
0	0	0	0	0	0	0	0	0	0	0	TOX2886	C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C	0
null	null	null	null	null	null	null	null	null	null	null	TOX26418	N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O	0
0	0	0	0	0	0	0	0	null	null	0	TOX26411	CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC	null
null	null	null	null	null	null	null	null	0	null	null	TOX26412	C[C@@H](O)[C@H](N)C(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX22254	CCCCCCCCCCCCCCCC(=O)NCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX27093	CCCCCC#CC(=O)OC	0
1	0	0	0	0	0	0	0	0	0	0	TOX1277	C/C=C/C=C/C(=O)O	0
0	0	0	null	0	0	0	0	1	0	0	TOX2956	CCN(CC)C(=S)[S-]	1
0	0	0	0	0	0	0	0	0	0	0	TOX9062	CCC(OCCCOC)OC(C)=O	0
0	0	0	null	0	0	0	0	1	0	0	TOX7304	C[Sn](C)(Cl)Cl	1
0	0	0	0	0	0	0	0	0	0	0	TOX7308	CCCCC(CC)C(=O)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX7309	CCOCCC(=O)OCC	0
0	0	0	0	0	0	0	0	null	0	0	TOX27408	COC(=O)CC(C)CCC=C(C)C	null
0	0	0	0	0	0	0	0	0	0	0	TOX664	OCC(O)CCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX24389	COC(C)(C)CCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX662	OCC(O)CO	0
0	0	0	0	0	0	0	0	0	null	0	TOX9683	O=S(=O)(O)O	null
0	0	0	0	0	0	0	0	0	0	0	TOX9688	[Fe+2]	null
0	0	0	0	0	0	0	0	0	null	0	TOX6432	CC(C)(C)C(=O)O	0
0	0	0	0	1	0	0	0	0	0	0	TOX6436	CC(C)(CO)[N+](=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX5220	CCCCCCCCCCCCS	0
0	0	0	0	0	0	0	0	0	0	0	TOX3101	N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O	0
0	null	0	null	null	0	null	0	null	null	null	TOX12537	CCCCCCCCCC[N+](C)(C)CCCCCCCCCC	null
0	0	0	0	0	0	0	0	0	0	0	TOX6880	CC(=O)OCCOC(C)=O	0
0	0	0	0	1	0	0	0	null	0	0	TOX6881	CCCCCCCCCCCCCCCCCC(=O)OCCO	null
0	0	0	null	null	null	0	0	0	0	0	TOX6882	CCCCCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX6889	CCCCCCCCCCCC(=O)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX9619	N#C[S-]	0
0	0	null	0	0	0	0	0	0	0	0	TOX1340	CC(N)=S	0
0	0	0	0	0	0	0	0	0	0	0	TOX29273	CCCCCCCCCCCCCCCCI	0
0	0	0	0	0	0	0	0	null	0	0	TOX29275	CCC(C)(C)CC	0
0	0	0	0	0	0	0	0	0	null	0	TOX29279	C=CCCC=C	0
0	0	0	0	0	0	0	0	0	0	0	TOX4370	CC(C)CC(C)(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX4376	CCCSC(=O)N(CCC)CCC	0
0	0	0	null	0	0	null	0	0	1	null	TOX1413	O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr	null
0	0	0	0	0	0	0	0	0	0	0	TOX4014	ClC(Cl)(Br)Br	0
0	0	0	0	0	0	0	0	0	0	0	TOX21440	CCC(C)COC(=O)CC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX27134	CC=CC(=O)CCCC	0
0	0	0	0	0	null	null	null	null	1	1	TOX27132	CSCCCN=C=S	1
0	0	0	0	0	0	0	0	0	0	0	TOX5427	CC(C)(O)C#N	0
0	0	0	0	0	0	0	0	0	null	0	TOX5425	NO	0
0	0	0	0	0	0	0	0	0	0	null	TOX5424	[NH3+]O.[NH3+]O	0
0	0	0	0	0	0	0	0	0	0	0	TOX5423	NCCNCCO	0
0	0	0	0	0	0	0	0	null	0	0	TOX3734	CCCC(CCC)C(N)=O	null
null	null	null	null	null	null	null	null	0	null	null	TOX31603	CCCCCCCCC/C=C\C=C/C=C\C=C/C=C\C(=O)OCC	null
0	0	0	0	0	0	0	0	0	0	0	TOX1427	CCOC(N)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1426	NC(N)=O	0
0	0	0	null	0	0	0	0	0	0	0	TOX9210	CCCC[Sn](Cl)(Cl)Cl	1
1	0	0	0	0	0	0	0	0	0	0	TOX9217	CCCOCC(C)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX24818	CCCCCCC(CO)CCCC	0
0	0	0	0	0	0	0	0	0	null	0	TOX24812	COC(C)CCO	0
0	0	0	0	0	0	0	0	null	0	0	TOX28513	CC(C)(S)C(=O)N[C@@H](CS)C(=O)O	null
0	0	0	0	0	0	0	0	0	0	0	TOX24815	CCCCOC(=O)CCCCCCCC(=O)OCCCC	0
0	0	0	null	0	0	0	0	0	0	0	TOX4442	C=CCBr	0
0	0	0	0	0	0	0	0	0	0	0	TOX4447	C=CCOC(=O)CCCCCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX4448	C=CCSSCCC	null
0	0	0	0	0	0	0	0	0	0	0	TOX4449	C=CCNC(N)=S	0
0	0	0	0	0	0	0	0	0	0	0	TOX7113	CC(C)C(O)C(C)(C)CO	0
0	0	0	null	0	0	0	0	0	0	0	TOX24760	Cl[Nd](Cl)Cl	null
0	0	0	0	0	0	0	0	0	0	0	TOX7388	CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C	null
0	0	0	0	0	0	0	0	0	0	0	TOX21270	CC(=O)OCCC(C)CC(C)(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX340	[Co+2]	1
0	0	0	0	0	0	0	0	0	0	0	TOX21275	CCCCCCCCCCCC(=O)OCC(O)CO	0
0	null	null	null	null	1	null	1	1	null	0	TOX345	CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Cu+2]	null
0	0	0	0	0	0	0	0	0	0	0	TOX1653	CCCCC=O	0