Datasets:

HR-machine
/

TOX21

Dataset card Viewer Files Files and versions Community

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	TOX5580	C=CCOC(=O)COCCC(C)C	null
0	0	0	0	0	0	0	0	0	0	0	TOX21672	CCOC(=S)SSC(=S)OCC	0
0	null	0	null	0	null	null	null	null	null	null	TOX15589	CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC	null
0	0	0	0	0	0	0	0	null	0	0	TOX26720	CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC	null
0	0	0	0	0	0	0	0	0	0	0	TOX22038	CCCCCCCOC(=O)CCC	0
0	0	0	0	0	0	0	0	0	null	0	TOX4328	CCOP(=S)(OCC)OP(=S)(OCC)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX7982	CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX7983	CCC(O)OCCCOC	0
0	0	0	0	0	0	0	0	0	0	0	TOX5	CC(N)=O	0
0	null	null	1	null	null	null	0	null	1	null	TOX2	CC=O	null
0	0	0	0	0	0	null	0	0	0	0	TOX20765	COC(=O)/C=C\C(=O)OC	1
0	0	0	0	0	0	0	0	0	0	0	TOX9	CC#N	0
1	1	0	null	1	1	0	0	null	0	0	TOX28898	N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O	null
0	0	0	0	0	0	0	0	0	0	0	TOX24863	CCOC(=O)CC(C(C)=O)C(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX24867	C=C(C)C(=O)OCC(C)(C)COC(=O)C(=C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX9240	C=C[Si](OC)(OC)OC	0
0	0	1	0	1	1	0	0	0	null	0	TOX6219	CCCCCCCCCCCCCCCCCC(=O)[O-].OCC[NH+](CCO)CCO	null
null	0	0	0	0	0	0	0	0	null	0	TOX9249	CN(C)CCN(C)CCN(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX2058	CCCCSCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX597	OCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX593	CCN(N=O)C(N)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX7169	O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	0
1	0	0	0	0	0	0	0	1	null	0	TOX843	CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX845	COS(C)(=O)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX844	C=C(C)C(=O)OC	0
0	0	null	null	0	0	null	0	0	0	1	TOX846	CN(N=O)C(=N)N[N+](=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX1837	CCN(CC)CCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX9668	O=[N+]([O-])[O-].[NH4+]	0
0	0	0	0	0	0	0	0	0	0	0	TOX6141	O=C(O)CS	0
0	0	0	0	0	0	0	0	0	0	0	TOX7577	CC(CO)(CO)C(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX7579	OCCOCCOCCOCCOCCO	0
0	0	0	0	0	0	0	0	0	0	0	TOX25779	NCCS	0
0	0	0	0	0	0	0	0	0	0	0	TOX2918	O[C@H](CBr)[C@@H](O)[C@H](O)[C@H](O)CBr	0
0	0	0	0	0	0	0	0	0	0	0	TOX22209	CCCCCCCCN(C)CCCCCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX24985	C=COCCOCCOC=C	0
0	0	0	0	0	0	0	0	0	0	0	TOX24980	CN(C)CCCNCCC#N	0
0	0	0	0	0	0	0	0	null	0	0	TOX24983	C=CC(=O)OCCOCCOCC	1
0	0	0	0	0	0	0	0	0	null	0	TOX7370	CO[Si](C)(OC)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX694	CN(C)P(=O)(N(C)C)N(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX696	CCCCCC(N)=O	0
0	0	null	0	0	0	0	0	0	0	0	TOX7086	CCCCCCC(O)CCCCCCCCCCC(=O)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX7085	CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC	0
0	0	0	null	null	0	null	0	1	null	0	TOX7084	CC(C)OC(=S)[S-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX2267	CNC(=O)ON=C(C)SC	0
0	0	0	0	0	0	0	0	0	0	0	TOX24450	CCCOC(OCCC)OCCC	0
0	0	0	0	0	0	0	0	0	null	0	TOX24451	COC(=O)CCCCC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX21137	CC[N+](CC)(CC)CC	0
0	1	0	null	0	0	1	1	null	null	null	TOX24454	CCOC(=O)CC(=O)CCl	0
0	0	0	1	0	0	0	0	0	0	0	TOX24455	C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX479	CNC(=O)CSP(=S)(OC)OC	0
0	0	null	null	0	0	0	0	null	0	1	TOX5830	BrC(Br)C(Br)(Br)Br	null
0	null	0	null	null	0	null	0	null	null	0	TOX6563	CCCCCCCC/C=C\CCCCCCCC(=O)N(CCO)CCO	null
0	0	null	0	0	0	0	0	0	0	0	TOX587	CCOC(=O)CBr	null
0	0	0	0	0	0	0	0	0	0	0	TOX22059	CCCC(=O)OCCC(C)C	0
0	0	null	null	null	0	null	null	0	1	1	TOX4300	O=[Se](O)O	1
0	0	0	null	0	0	0	0	0	0	0	TOX4303	NC(N)=[Se]	0
0	0	0	0	0	0	0	0	0	0	0	TOX7966	O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	0
0	0	0	null	0	0	1	0	null	0	0	TOX7963	CC(C)CCCCCCCCCCCCCCC(=O)O	null
0	0	0	0	0	0	0	0	0	0	0	TOX4045	CCOS(=O)(=O)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX27162	C=CC(=O)CCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX27160	C=CC(C)(CCC=C(C)C)OC(=O)CC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX27167	CNC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX24840	C=C(C)CS(=O)(=O)[O-]	0
0	0	0	null	null	0	0	0	0	null	0	TOX24845	CCCCOC(=O)CCS	0
0	0	0	0	null	0	0	0	0	null	0	TOX24844	CCCCCCCCOCCCN	null
0	0	0	0	0	0	0	0	0	null	0	TOX24847	CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C	0
0	0	0	0	0	0	0	0	0	0	0	TOX24848	C=CC(=O)NCOCC(C)C	null
0	0	0	0	0	0	0	0	0	0	0	TOX5796	CCCCCCCCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX1472	CCOC(=O)N(C)N=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX9263	CNCCS(=O)(=O)[O-]	0
0	0	0	0	0	0	0	0	0	1	0	TOX9267	CCO[Si](CCCCl)(OCC)OCC	0
0	0	0	0	1	null	0	0	0	0	0	TOX2070	CCCCCCCCCCCC(C)=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX18732	CCOC(=O)CCC(=O)OCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX7148	FC(F)(F)C(Cl)(Cl)Cl	0
0	0	0	0	0	0	0	0	0	0	0	TOX7149	N#CCC(=O)O	0
0	0	0	0	0	0	0	0	null	0	0	TOX7146	CCSCC	0
0	0	0	0	0	0	0	0	0	0	0	TOX868	ClCCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX1816	C=CCOC(=O)C(=C)C	0
null	null	0	0	0	0	0	0	0	0	0	TOX1817	OCC(Br)CBr	0
0	0	0	0	0	0	0	0	null	0	0	TOX15106	NCCCC(=O)O	null
0	0	0	0	0	0	0	0	0	0	0	TOX1818	CCC(C)C=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX4822	C[Si](C)(C)Cl	1
0	0	0	0	null	0	0	0	0	1	0	TOX4824	CCC(Cl)C(Cl)C(Cl)CC(Cl)C(Cl)C(C)Cl	null
0	0	0	0	0	0	0	0	0	0	0	TOX315	O=[N+]([O-])C(Cl)(Cl)Cl	0
0	0	0	null	null	null	0	0	0	0	0	TOX7556	CCC(=O)[O-].CCC(=O)[O-]	0
0	0	0	0	0	0	0	0	0	0	0	TOX7550	O=C([O-])CCl	0
0	0	0	0	0	0	0	0	0	0	0	TOX21246	OCCCO	0
0	0	0	0	0	0	0	0	0	null	0	TOX21790	CC(C)=CCCC(C)CC=O	0
1	1	null	0	null	null	0	0	0	0	0	TOX6796	COCC(C)OC(C)=O	null
0	null	0	0	0	0	0	0	0	null	0	TOX24862	O=C(O)CCCCCCCCCC(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX22266	CCCCCSCCCCC	0
0	null	null	null	null	1	1	1	null	null	null	TOX22264	C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C	null
0	0	0	0	0	0	0	0	0	0	0	TOX27089	CC(S)C(C)S	0
0	0	0	0	0	0	0	0	0	0	0	TOX27086	CCCCCC/C=C/C=O	0
0	0	0	0	0	0	0	0	0	0	0	TOX27083	CCCC(=O)OC	0
0	0	0	0	0	0	0	0	0	0	0	TOX27630	CC(CN(CCN(CC(C)OCCO)CC(C)OCCO)CC(C)OCCO)OCCO	1
0	null	0	0	null	0	0	null	0	null	1	TOX1264	O=[Se]=O	1
0	0	0	0	0	0	0	0	0	0	0	TOX7310	ClC/C=C\CCl	null
0	0	0	0	0	0	0	0	0	0	0	TOX7314	CC(C)(C)C(=O)C(=O)O	0
0	0	0	0	0	0	0	0	0	0	0	TOX26233	CCOC(=O)NC(O)C(Cl)(Cl)Cl	0