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	null	TOX13673	COC(=O)CS	0
0	0	0	null	0	0	0	0	0	0	0	TOX17708	O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1
0	0	0	0	0	0	0	0	0	null	0	TOX17709	O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	0
0	0	0	0	0	0	0	0	0	0	0	TOX13493	CCOC(=O)C(C)C(C)=O	0
0	0	0	0	0	0	0	0	0	null	0	TOX413	ClCC(Br)CBr	0
0	0	0	0	0	0	0	0	0	0	0	TOX415	BrCCBr	0
0	0	0	null	0	0	0	0	0	1	0	TOX2247	C=CC(C)(O)CCC=C(C)CCC=C(C)C	0
0	0	0	null	0	0	0	0	1	0	0	TOX5218	CCCCCCCCCCCCOCCO	0
0	0	0	0	null	null	0	0	0	0	0	TOX5811	CCCCCCCC/C=C\CCCCCCCC(=O)OC	0
0	0	0	0	null	0	0	0	0	0	0	TOX5816	O=C(O)C(=O)O	0
0	null	null	null	null	0	null	null	null	1	1	TOX22462	IC(I)=C(I)I	null
0	0	null	0	1	0	0	0	null	0	0	TOX22465	O=P([O-])([O-])OP(=O)([O-])[O-]	null
0	0	0	0	0	0	0	0	0	null	0	TOX22468	CNC(=O)ON=C(CSC)C(C)(C)C	0
null	0	0	null	0	0	0	0	0	0	0	TOX6894	CCCCCCCCS	0
0	0	0	0	null	0	0	0	0	0	0	TOX6899	N#CCCSCCC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX29264	C/C=C(\C)C=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX4368	CCOCCOCCOCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX4362	CC(Cl)C(Cl)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX4366	CCN(CC)CC	0
null	0	0	0	0	0	0	0	0	0	0	TOX21472	C#CC(C)(O)CC(C)C	0
0	0	0	0	0	0	0	0	0	null	0	TOX4798	CC(C)(Cl)[N+](=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX27416	C=CC(=C)CCCC(C)(C)OC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX27415	C=CC(C)(O)CC/C=C(\C)CC	0
0	0	null	0	0	0	0	0	0	0	0	TOX4797	CCC(Cl)[N+](=O)[O-]	0
null	null	null	null	null	null	null	null	0	null	null	TOX31572	CCCC(CCC)(C(=O)OCC)C(=O)OCC	0
null	null	null	null	null	null	null	null	0	null	null	TOX31570	C=C(C)C(=O)OCC(O)CO	0
null	null	null	null	null	null	null	null	0	null	null	TOX31579	N#CSCC(=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX24827	CC(=O)OCC(C)OC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX24826	CC(C)CCCC(C)CC=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX24823	C=C(C)C(=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX24828	C=CCCCCCCCCC(=O)OCC	0
0	0	0	0	0	0	0	1	0	null	null	TOX9203	CCN(CC)CCCl	1
0	0	0	0	0	0	0	0	0	0	0	TOX28500	CCS(=O)(=O)C(C)(C)S(=O)(=O)CC	0
null	null	null	null	null	null	null	null	0	null	null	TOX25151	O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX44	C=CCO	0
0	0	0	0	1	null	0	0	0	0	0	TOX45	C=CCCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX47	C=CCN=C=S	0
0	0	0	0	0	0	0	0	0	0	0	TOX48	C=CCOC(=O)CC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX5276	CCCCNCC	0
0	0	0	0	null	0	0	0	0	0	0	TOX7120	O=S([O-])CO	0
null	null	0	0	null	0	0	0	0	0	0	TOX5278	CCSC(=O)Cl	1
0	0	0	0	0	0	0	0	0	0	0	TOX1873	C=CC(=O)OCC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX1874	CCCBr	0
0	0	0	0	0	0	0	0	0	0	0	TOX1877	OCCCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX1879	CCC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX332	O=C(O)CC(O)(CC(=O)O)C(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX21266	CCCCCCCCCCCC[N+](C)(C)CC(=O)[O-]	null
0	0	0	0	0	0	0	0	0	0	0	TOX21265	CCCCCCCCC(CO)CCCCCC	0
0	0	null	0	0	0	0	0	0	0	0	TOX21261	C=CCOCC(O)CCl	null
0	0	0	0	0	0	0	0	0	0	0	TOX27537	CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC	0
null	null	null	null	null	null	null	null	0	null	null	TOX26831	O=C([O-])CC(O)C(=O)[O-]	0
0	0	null	null	1	0	0	0	0	null	0	TOX26400	CC(O)C(=O)O.CCCCCCCCCCCCCCNCCO	null
0	0	0	0	0	0	0	0	0	0	0	TOX28546	CC(=O)CCC=C(C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C	null
0	0	0	0	0	null	1	0	null	0	null	TOX22243	CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O	null
0	null	0	null	0	0	null	null	null	null	null	TOX24865	CCCCCCCCCCCCCCN(CCO)CCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX1206	CC(O)CO	0
null	0	0	null	null	0	0	0	0	0	0	TOX7338	C/C(Cl)=C/CCl	null
0	0	0	0	0	0	0	0	0	0	0	TOX7334	CCO[Si](CCC#N)(OCC)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX7333	CCO[Si](CCCN)(OCC)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX654	CC(=O)OC/C=C(\C)CCC=C(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX24364	BrCCCCBr	1
0	0	0	0	null	0	0	0	0	0	0	TOX24360	CC(C)CCCC(C)CCO	0
0	0	1	0	0	0	0	0	0	null	0	TOX24361	NNC(=O)CCCCC(=O)NN	0
0	0	0	0	null	0	0	0	0	0	0	TOX24363	CCCCCCCCCC(=O)OCC	0
0	0	0	0	1	0	0	0	0	0	0	TOX9698	O=S(=O)([O-])OOS(=O)(=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX9692	O=[N+]([O-])[O-].[K+]	0
0	0	0	0	null	null	0	0	0	0	0	TOX5185	CCCNCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX5186	CCC(O)OC(O)CC	0
null	null	null	null	null	null	null	null	0	null	null	TOX31395	CCN(CC)CCN	0
0	0	0	0	0	0	0	0	0	0	0	TOX6422	CS(=O)(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX6423	C[Si](C)(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX15013	Cl[Zn]Cl	0
0	0	0	0	0	0	0	0	0	null	0	TOX22400	CCCCCCCCCCCCCCCCOS(=O)(=O)[O-]	0
null	null	0	null	0	0	0	0	0	0	0	TOX434	ClC/C=C/CCl	1
0	0	0	0	null	0	0	0	0	0	0	TOX437	CC(Cl)Cl	null
0	0	0	0	0	0	0	0	0	0	0	TOX438	ClCCCl	0
0	0	0	0	1	0	0	0	0	0	0	TOX1998	CCCCOC(=O)CCC(=O)OCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX1996	CCC(=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX7596	COCCCN	0
0	0	0	0	0	0	0	0	0	0	0	TOX4344	CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX7920	CCCCN(CCCC)CCCCCCN(CCCC)CCCC	0
0	0	0	0	null	0	0	0	0	0	0	TOX7924	CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C	0
null	0	0	null	null	null	0	0	0	0	0	TOX9246	CCCCCCCC[Si](OCC)(OCC)OCC	0
0	0	null	0	0	0	0	0	0	0	0	TOX7928	CCCCC(CC)CO[N+](=O)[O-]	0
0	0	0	0	0	0	0	0	1	0	0	TOX14968	NC(=S)NC(N)=S	0
0	0	0	0	0	0	0	0	0	0	0	TOX10607	CCOC(C)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX4001	CC(Cl)(Cl)C(=O)[O-]	0
0	0	0	0	0	0	0	0	0	null	0	TOX15214	C=CC(O)CCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX7346	C[Sn](Cl)(Cl)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX21451	C=CCS(=O)(=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX8842	O=P([O-])(O)OP(=O)([O-])O	0
0	0	0	0	0	0	0	0	0	0	0	TOX27125	C=CCCCCCCCCOC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX27123	CCCCCCCCCOC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX27129	COC(=O)C=C(C)CCC=C(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX27128	CC(=O)OCC=C(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX2055	CC(=O)OC(C)(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX5438	NC(=O)NO	0
0	0	0	0	0	0	0	0	0	0	0	TOX9192	COC(=O)OC	0
null	null	0	0	null	0	0	0	0	0	0	TOX5758	CCCCCC[N+](=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX5751	O=[N+]([O-])CCO	null