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	TOX6926	CCCCCCCCCCCCCCO	0
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0	0	0	0	0	0	0	0	0	0	0	TOX6921	CCCCCCOCCOCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX9159	CC(C)CC(C)CC(O)CC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX9150	CCC(N)(CO)CO	0
0	0	0	0	0	0	0	0	0	0	0	TOX14070	O=C(Cl)C(Cl)(Cl)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX22149	COC(=O)CC(=O)C(C)(C)C	0
0	0	0	null	0	0	null	null	0	0	0	TOX22145	COC(=O)C(Br)CBr	null
1	1	0	null	0	0	0	0	null	0	0	TOX20438	CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-].CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)[O-]	null
0	0	0	0	0	0	0	0	0	null	0	TOX1382	ClC=C(Cl)Cl	0
0	0	0	0	null	0	0	0	0	0	0	TOX1380	ClCC(Cl)Cl	null
0	0	0	0	0	0	0	0	0	0	0	TOX1381	CC(Cl)(Cl)Cl	0
1	1	0	0	0	0	0	0	0	null	0	TOX1384	FC(Cl)(Cl)Cl	0
0	null	0	0	0	0	0	0	0	0	0	TOX1389	COP(=O)(OC)C(O)C(Cl)(Cl)Cl	1
null	null	null	null	null	null	null	null	null	null	null	TOX25649	C[C@@H](N)C(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX2128	C=C(C)C(=O)OCCO	0
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0	0	0	0	0	0	0	0	0	null	0	TOX2124	C#CC(O)CCCCC	0
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0	0	0	0	0	0	0	0	0	0	0	TOX18800	CCCCOC(=O)CCC(C)=O	0
0	0	0	null	0	0	0	0	0	0	0	TOX28123	ClCC=CCCl	null
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0	0	0	0	0	0	0	0	0	0	0	TOX24856	CCOC(=O)NCCC[Si](OCC)(OCC)OCC	0
0	0	0	0	0	0	null	0	0	1	0	TOX24857	CCO[Si](CC(C)C)(OCC)OCC	0
0	0	0	0	0	0	0	0	null	0	0	TOX4652	O=[N+]([O-])C(Br)(CO)CO	1
0	0	0	0	0	0	0	0	0	0	0	TOX4657	OCCCBr	0
0	0	0	0	0	0	0	0	0	null	0	TOX21604	CCCCCOC(=O)CCC	0
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0	0	0	0	0	0	0	0	0	0	0	TOX21959	CCOC(=O)C(F)(F)F	0
0	0	0	0	0	0	0	0	0	0	0	TOX27236	C=C[C@@H](C)CCC=C(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX24660	SCCSCCS	0
0	0	0	0	0	0	0	0	null	0	0	TOX28607	CCCCNC(C)(C)[PH](=O)O	null
0	0	0	0	0	0	0	0	0	0	0	TOX1599	CCCCCCC#N	0
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0	0	0	null	0	0	null	0	0	null	0	TOX9362	CCO[Si](CCCSSSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC	null
0	0	0	0	0	0	0	0	0	0	0	TOX9369	C=COC(=O)C(C)(CC)CCC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX24662	CCCCCCCCSCC	0
0	0	0	0	1	0	0	0	null	0	0	TOX28956	O=S(O)CO[Na]	null
0	0	0	0	0	0	0	0	0	0	0	TOX24986	C=COCCOCCOCCOC=C	0
0	0	0	0	0	0	0	0	0	0	0	TOX1621	CCC(C)C(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1620	CC(C)CC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX1629	CC(=O)CCC=C(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX5295	CCCC=C(C=O)CC	0
0	0	0	0	0	0	0	0	0	0	0	TOX5297	C=CC(=O)OCC(CC)CCCC	0
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0	0	0	0	0	0	0	0	0	0	0	TOX5292	CCCC(O)C(CC)CO	0
0	0	0	0	0	0	0	0	0	0	0	TOX5293	CCCCC(CC)C(=O)O	0
0	0	0	0	0	0	0	0	null	0	0	TOX25385	CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O	null
0	0	0	0	0	0	0	0	0	0	0	TOX7280	CCCCCCCCCCCCCCCCCC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX494	COP(C)(=O)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX7288	C/C=C(C)/C=C/C=C(C)C	1
0	0	0	0	0	0	0	0	0	0	0	TOX499	CC(=O)N(C)C	0
0	0	0	0	0	0	0	0	0	null	0	TOX21698	CNC(=O)O/N=C(\C)C(C)S(C)(=O)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1979	CC(=O)CC(C)=O	0
0	null	null	1	null	1	null	1	1	1	1	TOX1464	CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2]	null
0	0	0	0	null	1	1	1	1	1	1	TOX1462	CCCCN(CCCC)C(=S)[S-].CCCCN(CCCC)C(=S)[S-].[Zn+2]	null
0	0	0	0	0	0	0	0	0	null	0	TOX7759	CC(C)C(C)(N)C#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX236	CC(O)C(=O)[O-].CC(O)C(=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX235	[Ca+2].[Cl-].[Cl-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX7636	CCC(C)OC(C)CC	0
0	0	0	0	0	0	0	0	0	0	0	TOX7639	CCCOCCOCCO	0
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0	0	0	0	0	0	0	0	0	0	0	TOX7580	CCCCCCCCCCCCCCCCCl	0
0	0	0	0	null	null	0	0	0	0	0	TOX29157	CCCCCCCCCI	0
0	0	0	0	0	0	0	0	0	0	0	TOX29158	CCCCCCCCCCCCI	0
0	0	0	0	0	0	0	0	0	0	0	TOX9251	COC(=O)/C=C\C(=O)O	1
0	0	0	0	0	0	0	0	0	0	0	TOX5453	CC(=O)OCCC(C)C	0
0	null	0	null	null	null	null	null	null	null	null	TOX6902	CCCCCCCCCCCCCCCCCC[N+](C)(C)C	null
0	0	0	0	0	0	0	0	0	0	0	TOX6905	CCOCCOCCOC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX6904	CCCCOCCOC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX6906	CCCCCCCCCCCCN(C)C	0
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0	0	null	0	0	0	0	0	null	0	0	TOX26816	CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC	null
0	0	0	0	0	0	0	0	0	0	0	TOX25850	C[N+](C)(C)CC(O)CC(=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX10197	CC(C)Br	0
0	0	0	0	0	0	0	0	0	0	0	TOX18795	C[SiH](O[Si](C)(C)C)O[Si](C)(C)C	0
0	0	0	0	0	0	0	0	0	null	0	TOX9283	[SbH6+3]	0
0	0	0	0	0	0	0	0	0	0	0	TOX1109	O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX1104	ClC(Cl)C(Cl)(Cl)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX17649	CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN	null
0	0	0	0	0	0	0	0	0	0	0	TOX24241	CCCCC(C)C(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX5337	NC=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX3271	CC(=O)OC(C)C[N+](C)(C)C	0
0	0	0	1	null	null	0	0	null	0	0	TOX12683	COC(=O)/C=C(\C)OP(=O)(OC)OC	null
0	0	0	0	0	0	0	0	0	0	0	TOX17582	CCS(=O)(=O)CCSP(=O)(OC)OC	1