Datasets:

HR-machine
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TOX21

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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	null	null	0	0	0	1	0	0	1	TOX24527	O=C(CS)OCCOC(=O)CS	0
0	0	0	0	0	0	0	0	0	0	0	TOX24522	CCN(CC)C(=O)N(CC)CC	0
0	0	0	0	0	0	0	0	0	0	0	TOX279	C=C(C)CCl	0
0	0	0	0	1	0	0	0	0	0	0	TOX29111	CCCCCCCCCCl	0
0	0	0	0	1	0	0	0	1	0	0	TOX5492	CCCCCCCCCCCCCl	0
0	0	0	0	0	0	0	0	null	0	0	TOX5491	CCCCCCCCCCCC(=O)N(CCO)CCO	null
0	0	0	0	0	0	0	0	0	0	0	TOX6946	C=CC(C)(CCC=C(C)C)OC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX6943	OCC(CO)(CO)CO	0
null	null	null	0	null	0	0	0	0	0	0	TOX14091	CCCCC(=O)Cl	null
0	0	0	0	0	0	0	0	null	0	0	TOX29807	CC(=O)N[C@H]([C@@H](O)CC(=O)C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO	null
0	0	0	0	0	0	0	0	0	0	0	TOX26360	CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)[C@H](O)[C@@](N)(CO)C(=O)O	0
0	0	0	0	null	1	0	0	0	0	0	TOX27187	CCC(=O)OCCC(C)CCC=C(C)C	0
0	0	0	null	null	0	0	0	null	0	0	TOX27183	CCCCCCCCCCCC(=O)O.OCCN(CCO)CCO	null
0	0	0	0	0	0	0	0	0	0	0	TOX27182	CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC	0
0	0	0	0	1	0	0	0	0	0	0	TOX27189	CCCCCCCCCCOC(C)=O	0
0	1	1	null	null	0	1	1	1	1	0	TOX1322	CCN(CC)C(=S)SSC(=S)N(CC)CC	null
0	0	0	0	0	0	0	0	0	0	0	TOX1499	CCC(C)Br	0
0	0	0	0	0	0	0	0	0	0	0	TOX1496	N#CCBr	0
0	0	0	0	0	0	0	0	0	0	0	TOX1495	O=C(O)CBr	null
0	0	0	0	0	0	0	0	0	0	0	TOX13511	O=S(=O)(O)F	0
0	0	0	0	0	0	0	0	0	0	0	TOX13519	O=C(Cl)/C=C/C(=O)Cl	1
0	0	0	0	0	0	0	0	0	0	0	TOX24202	CCCCCCCCOC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX24200	O=C(O)CCSCCC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX2676	CC(C[N+](C)(C)C)OC(N)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX5371	FC(F)(F)C(Cl)Br	0
null	null	null	null	null	null	null	null	0	null	null	TOX3239	CCC(C)C(C)(COC(N)=O)COC(N)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX3235	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	0
0	0	0	0	1	0	0	0	0	0	0	TOX6773	CC(O)CCO	1
0	0	0	0	0	0	0	0	0	0	0	TOX6775	O=C(O)CCS	0
0	0	0	0	0	0	0	0	0	0	0	TOX4222	N=C(N)N[N+](=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX4955	CC(C)(C)OOC(C)(C)C	0
0	0	null	0	0	0	0	0	0	null	0	TOX4952	CCCCNCCCC	0
0	0	0	0	0	0	0	0	0	null	0	TOX4953	CCCCN(CCO)CCCC	0
0	0	0	0	0	0	0	0	0	null	0	TOX24667	CC(C)(C)NCCNC(C)(C)C	0
0	0	0	0	0	0	0	0	0	null	0	TOX28562	CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\C)CCC=C(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX7427	CN(C)CCOCCO	0
0	0	0	0	1	0	0	0	0	0	0	TOX27578	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI	0
0	0	0	0	0	0	0	0	0	0	0	TOX27579	CC/C=C\CCOC(=O)CC	0
0	0	0	0	0	0	0	0	0	0	0	TOX493	CO[PH](=O)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX27574	C=CC(C)(CCC=C(C)C)OC(=O)CC	0
0	0	0	0	0	0	0	0	0	0	0	TOX8010	CCOC(=O)CC([O-])C(=O)OCC	0
0	1	0	null	null	1	1	1	null	null	null	TOX8015	C=CC(=O)OCC(C)OCC(C)OCC(C)OC(=O)C=C	null
0	0	0	0	0	0	0	0	0	0	0	TOX5577	C/C=C(/C)C#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX8016	C=CC(=O)OCC[N+](C)(C)C	1
0	0	0	0	0	0	0	0	0	0	0	TOX9302	CCCCCC(CO)CCC	0
0	0	null	0	0	0	0	0	null	0	0	TOX6173	CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O	null
0	0	0	0	0	0	0	0	0	null	0	TOX6174	C=CCN(CC=C)CC=C	1
0	0	0	0	0	0	0	0	0	0	0	TOX5141	O=C(NCO)NCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX10060	CC(C)(Cl)Cl	0
0	0	0	0	0	0	0	0	0	null	0	TOX25942	CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C	null
0	0	0	0	0	0	0	0	0	0	0	TOX7228	C=CCCC#N	0
0	0	0	0	null	0	0	0	0	null	0	TOX7227	C=CC/C=C/C	0
0	0	0	0	0	0	0	0	0	0	0	TOX7223	CCCCOC(=O)CC	0
0	0	0	0	0	0	0	0	0	0	0	TOX3936	CCSC(=O)N(CC(C)C)CC(C)C	0
0	0	null	null	0	0	0	0	0	0	0	TOX1689	CCCCCCCCCCC	0
0	0	0	0	1	0	0	0	0	0	0	TOX1688	CCCCCCCCCCC=O	0
0	0	0	0	null	0	0	0	0	0	0	TOX1684	CCCCCCCCCCCCC(=O)O	null
0	0	0	0	0	0	0	0	0	0	0	TOX1683	O=C(O)CCCCCCCCCCCC(=O)O	0
0	1	null	null	1	1	1	0	null	null	1	TOX1680	O=C(CCl)C(Cl)Cl	1
0	0	0	0	0	0	0	0	0	0	0	TOX7364	CCCCCCCC(=O)N(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX13701	CN(C)CCCCCCN(C)C	0
0	null	null	null	null	1	null	1	1	null	null	TOX24549	N#C[Au-]C#N	1
0	0	0	0	0	0	0	0	0	0	0	TOX250	ClC(Cl)(Cl)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX252	CCC(Br)(CC)C(=O)NC(N)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX21321	CC(O)C(C)O	0
0	0	0	0	0	0	0	0	0	null	0	TOX29136	CCCCCCCCCCCCCCCCCBr	0
0	0	0	0	0	0	0	0	0	0	0	TOX21490	C/C=C(\C)C(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX6564	CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX5963	CCCSC(=O)Cl	0
null	null	0	0	null	0	0	0	0	0	0	TOX5967	CC(O)COC(C)(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX26560	FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br	0
0	0	0	0	0	0	0	0	null	0	0	TOX26566	C=CCCCCCCCCC(=O)OC	null
1	0	0	0	0	0	0	0	0	0	0	TOX3192	CC(O)C(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX27681	CCC(=O)C(=O)CC	0
0	0	0	0	0	0	0	0	0	0	0	TOX1307	ClC=CCCl	0
0	0	1	0	0	0	0	0	0	1	0	TOX1304	NCCS(=O)(=O)O	1
0	0	0	0	1	1	0	0	0	0	0	TOX7635	CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C	0
0	0	0	0	0	0	0	0	0	null	0	TOX681	CCCCCCCN	0
0	0	0	0	0	0	0	0	0	0	0	TOX21861	CCOP(O)OCC	0
0	0	0	null	0	0	0	0	0	null	0	TOX24958	C[Si](C)(C)O[Si](O)(O)O	0
0	0	0	0	null	0	0	0	0	0	0	TOX24951	C=C(C)C(=O)OCCOP(=O)(O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX6091	FC(Cl)(Cl)C(F)(Cl)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX9848	CCC(CC)C(C)CCOC(C)=O	null
0	0	0	null	0	0	1	1	0	0	1	TOX5355	O=CCCCC=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX21126	N#C[Fe-2](C#N)(C#N)(C#N)(C#N)N=O	1
0	0	0	0	null	0	0	0	0	0	0	TOX12624	C#CCOC(=O)/C=C(C)/C=C/CC(C)CCCC(C)C	0
0	0	1	0	0	0	null	0	0	1	0	TOX12627	COC(C)(C)CCCC(C)C/C=C/C(C)=C/C(=O)OC(C)C	1
0	0	0	0	0	0	0	0	0	0	0	TOX16288	CCCCCCCCCCC(CO)CCCCCCCC	0
0	0	0	null	0	0	null	0	1	0	0	TOX7050	CN(C)C(=S)[S-]	null
0	0	0	0	0	0	0	0	0	0	0	TOX7443	C=CC(=O)NCOCCCC	1
0	0	0	0	0	0	0	0	null	0	0	TOX7449	CCCCCCCCCC#N	0
0	0	0	0	0	0	0	0	0	null	0	TOX29309	ClCCCCBr	0
0	0	null	0	0	0	0	0	0	null	0	TOX29308	CCCCCCCCCCCBr	0
0	0	0	0	0	0	0	0	0	0	0	TOX29307	CCCCCCCCCBr	0
0	0	0	0	0	0	0	0	0	0	0	TOX27552	CCCCCCOC(=O)CCCCC	0
0	0	null	null	0	0	0	0	0	null	0	TOX27553	O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	null
0	0	0	0	0	0	0	0	0	0	0	TOX27556	CC=C(C)C(=O)OCCC(C)CCC=C(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX27558	C=C(C)C(=O)OCCC(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	TOX27559	CCCCCCOC(=O)CCC	0
0	0	0	null	0	0	0	0	null	0	0	TOX22089	CCCCCCCCCCCCSC#N	0