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 ⌀
null	0	0	null	0	0	0	0	0	0	0	TOX26512	OCC(O)CS	0
0	0	0	0	0	0	0	0	0	null	0	TOX4603	[Be+2]	0
0	0	0	0	0	0	0	0	0	null	0	TOX7829	COCCOCCOCCOCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX7536	CCCCCCCCCCCCCCCCCCCl	0
0	0	null	0	0	0	0	0	0	0	0	TOX7823	CC/C(C)=N/O[Si](C)(O/N=C(\C)CC)O/N=C(\C)CC	0
0	0	0	0	0	0	0	0	0	0	0	TOX7822	CC(C)(C)C(=O)C(Cl)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX27394	CCCCCCC(CCCCCCCCCCC(=O)OCC(COC(C)=O)OC(C)=O)OC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX27642	C=CC(C)(CCC=C(C)C)OC=O	0
0	0	null	0	0	0	0	0	0	0	0	TOX27641	CCCCCCCCCCCCOC(C)=O	0
0	0	0	null	null	0	0	0	null	0	0	TOX12389	CC(C)=CCC/C(C)=C/CC/C(C)=C/CO	null
0	0	0	0	0	0	0	0	0	0	0	TOX1477	F[B-](F)(F)F	0
0	0	0	0	0	0	0	0	0	null	0	TOX24754	C=CCOC(=O)CCCCCC	0
0	0	null	0	0	0	0	0	0	0	0	TOX9707	O=S(=O)(Cl)Cl	null
0	0	0	null	0	0	0	0	null	0	0	TOX1289	C=C(Cl)CSC(=S)N(CC)CC	1
0	0	0	0	0	0	0	0	0	0	0	TOX9703	O=S(=O)([O-])[S-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX5671	C=CC(C)=O	0
0	1	0	0	1	0	0	0	null	0	null	TOX2959	CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-]	1
0	0	null	0	0	0	0	0	0	0	0	TOX25891	CC(N)CCCC(C)(C)O	0
0	0	0	0	0	0	0	0	null	0	0	TOX26241	CCCCCCCCCCCCOCCCN	null
0	0	0	0	0	0	0	0	null	0	0	TOX28912	O=C([O-])CC(S[Au])C(=O)[O-]	null
0	0	0	0	0	0	0	0	0	null	0	TOX1482	CC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1027	O=NN(CCO)CCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX1026	CCCCN(CCCC)N=O	0
0	0	0	0	0	0	0	0	0	null	0	TOX1751	OCC(F)(F)F	0
0	0	0	0	0	0	0	0	0	0	0	TOX1022	CC(=O)CN(CC(C)=O)N=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX1752	CC(=O)C(C)(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX1759	CC(C)CO	0
0	0	0	null	0	0	0	0	0	0	0	TOX1758	CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC	null
0	0	0	0	null	0	0	0	0	0	0	TOX2227	CN(C)CCCCl	0
0	0	0	0	1	0	0	0	0	0	0	TOX12303	CCCC/C=C\CCCCCCCCCC=O	0
0	0	0	0	null	0	0	0	0	null	0	TOX15305	CCCC/C=C/CCCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX121	[N-]=[N+]=[N-]	0
0	0	null	0	0	0	0	0	0	0	0	TOX24354	CCCCN(CCO)CCO	0
0	0	1	0	0	0	0	0	0	0	0	TOX21541	CC(C)CCC(=O)CCC(C)C	null
null	0	0	null	null	0	0	0	0	0	0	TOX6837	CC(=O)OCC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX6830	CC(C)(O)CCC(C)(C)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX6838	CCCCCCCCCCCCCC(=O)OC(C)C	0
null	null	null	null	null	null	null	null	null	null	null	TOX26705	CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O	0
0	0	null	0	0	0	0	0	0	0	0	TOX26706	NC(=O)N[C@@H](CCC(=O)O)C(=O)O	0
0	0	0	0	null	0	1	0	0	0	null	TOX22011	CCCCCCCCCCCC(=O)N(C)CC(=O)O	1
0	0	0	0	0	0	0	0	0	0	0	TOX22014	ON=CC=NO	0
0	0	0	null	0	0	0	0	0	null	0	TOX20701	CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC	null
0	0	1	null	1	0	0	0	0	null	0	TOX4086	CCOP(=S)(OCC)SCSP(=S)(OCC)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX4087	CCOCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX4085	O=P(O)(O)CCCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX1411	O=P(OCCCl)(OCCCl)OCCCl	0
1	1	0	0	0	0	0	0	0	0	0	TOX1414	CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC	0
null	null	0	null	0	0	null	0	0	0	0	TOX1562	N#CC(Cl)Cl	1
0	0	0	0	0	0	0	0	0	0	0	TOX1561	NC(=O)C(Cl)Cl	0
0	0	0	0	0	0	0	0	0	null	0	TOX1565	CC(Cl)C(C)Cl	0
0	0	null	0	0	0	0	0	0	0	0	TOX24621	C[Si](C)(CCCN)O[Si](C)(C)CCCN	0
0	0	0	null	0	null	0	0	null	0	0	TOX24623	C=CC(=O)OCCCCO	1
0	0	0	0	0	0	0	0	0	0	0	TOX24622	CCOC(=O)/C=C(/C)O[AlH3](OC(C)CC)OC(C)CC	0
0	0	0	0	0	0	0	0	0	0	0	TOX24625	O=CN(CCO)CCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX24624	C=CC(=O)OCCCCCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX6238	CN(C)C	0
0	0	0	0	0	null	0	0	0	0	0	TOX9910	CC=C(Cl)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX27	C=CC(N)=O	0
null	0	null	null	null	0	0	0	0	null	0	TOX24	C=CC(OCC)OCC	null
0	0	0	0	0	0	0	0	0	0	0	TOX23	C=CC=O	1
0	0	0	0	0	0	0	0	0	0	0	TOX21	CC(=O)N[C@@H](CS)C(=O)O	null
0	0	0	0	0	0	0	0	0	0	0	TOX29	C=CC#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX1461	[Zn+2]	0
0	0	0	null	0	0	0	0	null	0	0	TOX24752	C=CCOC(=O)/C=C\C(=O)OCC=C	1
0	0	0	null	0	0	0	0	0	0	0	TOX24759	C[SiH](C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX3815	O=C(O)C(Br)Br	1
0	0	0	0	0	0	0	0	0	null	0	TOX4864	CC=CC=O	0
0	0	0	0	1	1	0	0	0	0	0	TOX3078	O=C([O-])P(=O)([O-])[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX7518	CCCCO[AlH3](OCCCC)OCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX7513	C=CS(=O)(=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX7512	CN(C)CCOCCN(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX20295	CCCOC(=O)NCCCN(C)C	0
0	0	0	null	0	0	1	0	null	0	0	TOX27629	CCCCCCCCCC(C)C=O	null
0	0	0	0	0	0	0	0	0	0	0	TOX27624	C=CCCCCCCCCC(=O)OCCCC	0
0	0	null	0	0	0	0	0	0	0	0	TOX27623	CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC	0
0	null	0	1	null	0	null	null	null	1	null	TOX21759	CCCCCCCCCCCCCCCC[N+](C)(C)CC	1
0	0	0	0	0	0	0	0	0	0	0	TOX5612	CC(C#N)CCC#N	0
0	0	0	0	null	0	0	0	0	0	0	TOX25870	CC(=O)N[C@@H](CC(C)C)C(=O)O	0
0	0	0	0	0	0	0	0	null	0	0	TOX20395	CCCCCC(O)/C=C/C=O	null
0	0	null	0	0	0	0	0	0	0	0	TOX25879	CC(=O)NCCCCCC(=O)O	0
0	null	0	null	0	0	null	0	0	null	0	TOX29313	O=C(O)CCCCCCCCCCCBr	null
0	0	0	0	0	0	0	0	null	null	0	TOX28934	CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C	null
null	0	null	null	0	0	0	0	0	0	0	TOX4696	C=C(C)C(=O)OCCCC	0
0	0	0	0	0	0	0	0	0	null	0	TOX4690	CC(C)(C)OC=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX7356	C=C[Si](OCCOC)(OCCOC)OCCOC	0
0	0	0	0	0	0	0	0	0	0	0	TOX7352	CCCCCCCCCCCl	0
0	0	0	0	1	null	0	0	0	0	0	TOX4521	CCC(C)(C)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX4522	CCCCCON=O	0
0	0	0	0	0	0	0	0	1	0	0	TOX1006	CN(N=O)C(N)=O	0
0	0	0	null	0	0	0	0	null	0	0	TOX24772	CC(C)=CCCC(C)CCOC=O	null
0	0	0	0	0	0	0	0	0	0	0	TOX24472	CCOC(=O)C(=O)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX24479	CCO[Si](CCCS)(OCC)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX459	CCN(CC)C(C)=O	0
0	0	0	0	0	0	0	0	0	null	0	TOX13983	O=S(=O)([O-])O.[Na+]	0
0	0	0	0	0	0	0	0	0	0	0	TOX29364	N#C[N-]C#N	0
0	0	0	0	0	0	0	0	0	0	0	TOX5854	ClSC(Cl)(Cl)Cl	null
0	0	null	0	0	0	0	0	0	null	0	TOX5850	CCC=CC#N	0
0	0	0	null	null	0	0	0	0	null	0	TOX5851	CC=CCC#N	0
0	0	0	0	0	0	0	0	null	0	0	TOX21567	CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)O	null
0	0	0	0	0	0	0	0	0	null	0	TOX4983	N[Pt](N)(Cl)Cl	1