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	null	0	TOX1904	CCCCN	0
0	1	null	null	0	0	null	0	1	null	null	TOX1907	N#CCC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX24320	CCNCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX7764	CCCCCCCCCC(=O)N(C)C	0
0	0	0	0	0	0	null	0	0	0	0	TOX7768	C=CC(=O)[O-].C=CC(=O)[O-].[Zn+2]	null
0	0	0	0	null	0	0	0	0	null	0	TOX24513	CC(CCO)CCCC(C)(C)O	0
0	0	0	0	0	0	0	0	0	null	0	TOX24515	C=C(C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C	1
0	0	0	0	0	0	0	0	0	null	0	TOX206	CCCCCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX200	OCCBr	1
0	0	0	null	0	0	null	0	null	1	null	TOX21357	CCCCC/C=C\C=C\C(=O)OCC	null
0	0	0	null	0	0	0	0	0	0	0	TOX8683	CC(C)CCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX15286	CC/C=C/CCCCCCCCCCOC(C)=O	0
0	0	0	null	0	0	null	0	1	0	0	TOX15285	C/C=C/C/C=C\CCCCCCCCOC(C)=O	null
0	0	0	0	0	0	0	0	1	0	0	TOX15288	C/C=C/C=C/CCCCCCCO	null
0	1	0	null	0	0	1	1	null	0	null	TOX24779	C=CC(=O)OCCCCOC(=O)C=C	1
0	0	null	0	0	0	0	0	0	0	0	TOX29298	CCCCCCI	0
0	0	0	0	0	0	0	0	0	0	0	TOX29296	CCCCCCCCCCCCCCCBr	0
0	0	0	null	0	0	0	0	0	null	1	TOX29294	CCOC(=O)CS	0
0	0	0	0	0	0	0	0	0	0	0	TOX29290	CCCOC(=O)C(C)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX6689	CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX6457	CC(C)(C#N)/N=N/C(C)(C)C#N	0
0	0	0	0	0	0	0	0	0	null	0	TOX7884	CC/C=C\C#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX5481	CC(C)S	null
0	0	0	0	0	0	0	0	0	null	0	TOX6979	COP(OC)OC	0
0	0	0	0	0	0	0	0	null	0	0	TOX26824	C[Se]CC[C@H](N)C(=O)O	null
0	0	1	0	0	0	0	0	0	0	0	TOX22117	CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX27192	CC/C=C\CC/C=C/CO	0
0	0	0	0	0	0	0	0	0	0	0	TOX27193	C=C(C)CCC[C@H](C)CCO	0
0	0	0	0	0	0	0	0	null	0	0	TOX27198	CCCC(C)C(=O)OCC	0
0	0	null	null	null	1	null	1	1	null	0	TOX1333	CN(C)C(=S)SC(=S)N(C)C	null
0	null	0	null	null	0	null	1	1	1	0	TOX1332	CN(C)C(=S)SSC(=S)N(C)C	null
0	0	0	null	0	0	0	0	null	null	0	TOX1331	OC[P+](CO)(CO)CO.OC[P+](CO)(CO)CO	1
0	0	0	0	0	0	0	0	0	null	0	TOX1330	OC[P+](CO)(CO)CO	1
0	0	0	0	0	0	0	0	0	0	0	TOX1334	O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]	1
0	0	0	0	0	0	0	0	0	null	0	TOX9815	CCCC(CC)CCCCCCCN	0
0	0	0	0	0	0	0	0	0	0	0	TOX5308	C=C(C)C(=O)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX5309	CCOS(C)(=O)=O	0
0	0	0	null	0	0	0	0	0	0	0	TOX24632	COP(=O)(O)OP(=O)(O)OC	null
0	0	0	0	null	0	0	0	null	null	0	TOX5304	CCCCC(CC)COCCCN	0
0	0	0	0	0	0	0	0	0	0	0	TOX5303	CCCCC(CC)COCCC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX6769	C[Si](C)(C)O[Si](C)(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX6765	C=C(C)CC(C)(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX6766	CC(C)=CC(C)(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX29339	CCC(C=O)CC	0
0	0	null	0	null	0	0	0	0	null	0	TOX4942	OCC(Br)=C(Br)CO	0
0	0	0	0	0	0	0	0	0	0	0	TOX4941	BrC/C=C/CBr	null
0	0	0	0	0	0	0	1	0	0	0	TOX4940	N#CC(Br)Br	1
0	0	0	0	1	1	0	0	null	0	0	TOX15542	CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC	null
0	0	0	0	0	0	0	0	0	0	0	TOX7418	C=C(C#N)CCC#N	1
0	0	0	0	null	0	0	0	0	0	0	TOX7412	CCCCOCCOCCOCCOCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX7413	O=S(=O)([O-])CCO	0
0	0	0	0	0	0	0	0	0	null	0	TOX8028	C=CCOCC(O)CS(=O)(=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX5542	C=C(C)C(=O)O	0
0	null	0	null	0	1	0	0	1	1	1	TOX18939	NS(=O)(=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)F	null
0	0	0	0	0	0	0	0	0	0	0	TOX9317	C=CC(C)CCCC(C)(C)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX5152	COC(=O)CCC(=O)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX5150	COP(=O)(O)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX5156	CNC(=O)NC	0
0	0	0	0	0	0	null	0	0	null	0	TOX21909	Cl[Dy](Cl)Cl	0
0	0	0	0	1	0	0	0	0	0	0	TOX910	CS(=O)(=O)OCCCCOS(C)(=O)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX2096	CCCSSCCC	0
0	0	0	0	1	0	0	0	null	0	0	TOX25950	CC(C)C[C@H](CN)CC(=O)O	null
null	null	null	null	null	null	null	null	0	null	null	TOX3414	NCCC(O)(P(=O)(O)O)P(=O)(O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX24680	NCCCN(CCO)CCO	0
0	0	0	0	0	0	0	0	0	null	0	TOX1672	N#CC(Cl)(Cl)Cl	0
0	0	0	0	1	0	0	0	0	0	0	TOX1671	NC(=O)C(Cl)(Cl)Cl	1
0	0	0	null	null	null	null	0	0	1	0	TOX1679	CC(=O)C(Cl)(Cl)Cl	null
0	0	0	0	0	0	0	0	0	0	0	TOX1928	CCOCCOC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1929	CCCCCCBr	0
0	0	0	0	1	0	0	0	0	0	0	TOX1922	CCNCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX13264	FB(F)F	0
0	0	0	0	0	0	0	0	0	0	0	TOX2007	CCCCOCCCC	0
null	null	0	0	null	0	0	0	0	0	0	TOX5053	CCCCC(CC)CNCC(CC)CCCC	0
0	null	null	null	null	null	null	null	null	1	null	TOX27880	CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([O-])C(F)(F)F	null
0	0	0	0	0	0	0	0	0	0	0	TOX1029	CN(C)N=O	0
0	0	0	0	1	0	0	0	0	0	0	TOX1028	CCN(CC)N=O	0
0	0	0	0	0	0	0	0	null	null	0	TOX269	CCC(Cl)CCC(Cl)C(Cl)CC(Cl)C(Cl)C(Cl)CCl	0
0	0	0	null	0	0	0	0	0	0	0	TOX261	OC(O)C(Cl)(Cl)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX29100	CCCC[P+](CC)(CCCC)CCCC.CCOP(=O)([O-])OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX21487	CCC(C)(CCCC(C)C)OC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX21484	CC/C=C\CCOC(C)=O	0
0	1	0	0	1	1	0	0	null	0	0	TOX26593	CC(C)=CCC/C(C)=C/C=C\C(C)=C\C=C\C(C)=C\C=C/C=C(C)/C=C/C=C(C)/C=C\C=C(/C)CCC=C(C)C	null
0	0	0	0	null	0	0	0	0	0	0	TOX12813	CCC(O)C(C)(C)C	0
null	null	0	0	null	0	0	0	0	0	0	TOX12811	CCC(C)(C)C(=O)O	0
0	0	0	0	null	null	0	0	0	0	0	TOX1319	ClC(Cl)=C(Cl)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX1318	ClC(Cl)C(Cl)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX1317	ClCC(Cl)(Cl)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX4143	O=C=NCCCCCCN=C=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX9127	CCOC(=O)C(C)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX24945	OCCSCSCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX7044	CC(=O)[O-].[Na+]	0
0	0	0	0	0	0	0	0	0	0	0	TOX7043	CC(=O)[O-].[K+]	0
0	0	0	1	null	0	0	0	0	1	0	TOX7041	CC(C)CC(C)(O)C#CC(C)(O)CC(C)C	0
0	0	0	0	0	0	0	0	1	0	0	TOX4961	CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC	1
0	0	0	0	0	0	0	0	0	null	0	TOX4965	O=C(Cl)C(Cl)Cl	0
0	null	null	null	null	null	null	null	null	null	null	TOX27112	CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC	1
0	0	0	0	0	0	0	0	0	0	0	TOX27110	CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C	1
0	0	0	0	0	0	0	0	0	0	0	TOX7432	CN(C)CCC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX7433	CO[Si](CCCNCCN)(OC)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX27115	CC(C)=CCCC(C)=CC(=O)O	0