Datasets:

amirhallaji
/

tox21

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Split (1)

train · 7.83k 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-ARE 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 2 342
0	0	0	0	0	1	0	0	0	0	0	0	TOX5395	C[Si](C)(C)N[Si](C)(C)C
0	0	0	0	0	0	0	null	0	0	0	0	TOX4783	C=CC(=O)OCCCl
0	0	0	1	0	0	null	1	0	0	null	0	TOX12376	COCC(C)N(C(=O)CCl)c1c(C)csc1C
0	0	0	0	0	0	0	null	0	0	0	0	TOX25538	CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1
0	0	null	0	0	0	0	0	0	0	0	0	TOX12375	C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)[O-]
0	0	0	null	null	null	null	1	null	0	null	null	TOX12372	CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1
0	0	0	0	0	0	0	0	0	0	0	0	TOX25533	CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1
0	0	0	0	0	0	0	0	0	0	0	0	TOX25530	CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
0	0	0	0	0	0	0	0	0	0	0	0	TOX25531	CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
0	0	0	0	0	0	0	0	0	0	0	0	TOX25536	CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
0	0	0	0	0	0	0	null	0	null	null	0	TOX25537	CC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]45C[C@@H](C2[C@H]5O)N3[C@@H]1O
1	0	0	null	0	null	0	0	null	0	null	0	TOX25534	CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
0	0	0	null	0	0	0	0	0	0	null	0	TOX12379	CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C
0	0	0	0	null	0	0	0	0	0	0	0	TOX28632	O=C(O)/C=C(\CC(=O)O)C(=O)O
0	0	0	0	0	0	0	null	0	null	0	0	TOX28633	CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(C)=C(/C=C/C(C)=C/C=C/C(C)=C/C=C\C=C(C)\C=C\C=C(C)\C=C\C2=C(C)C[C@@H](OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1
null	null	null	null	null	null	null	0	null	0	null	null	TOX28630	O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)CO
0	0	0	null	null	0	null	1	0	null	null	1	TOX14792	CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1
null	null	null	null	null	null	null	0	null	0	null	null	TOX28636	CNCC(=O)c1ccc(O)c(O)c1
0	0	0	null	0	0	0	0	0	1	0	0	TOX24394	CC(C)(C)C1CCC(=O)CC1
0	0	0	0	0	0	0	0	0	0	0	0	TOX3568	CN(C)[C@@H]1C(O)=C(C(=O)NCN2CCCC2)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3C[C@@H]12
0	0	null	0	0	0	0	null	0	null	0	null	TOX28634	CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21
0	0	0	0	0	0	0	null	0	null	0	0	TOX3565	CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
0	0	0	0	0	0	0	null	0	null	0	0	TOX28635	CCCCC(=O)[O-]
0	0	0	0	0	0	0	0	0	0	0	0	TOX7019	CCCCCCCCCCCCCC(=O)OC
null	null	null	null	null	null	null	0	null	0	null	null	TOX26715	Nc1ccncc1N
0	0	0	0	0	0	0	0	0	0	0	0	TOX7014	CCCCCCC(C)O
0	0	0	0	0	0	0	0	0	0	0	0	TOX22494	CCC[Si](OC)(OC)OC
0	0	0	0	0	0	0	0	0	0	0	0	TOX27088	CC1=C(CC=O)C(C)(C)CCC1
0	0	0	0	null	0	0	0	0	0	0	0	TOX3702	NCCNCCNCCN
1	1	0	null	1	0	0	1	0	0	null	1	TOX3706	C[C@]12CC[C@H]3[C@@H](CC[C@@]45O[C@@H]4C(O)=C(C#N)C[C@]35C)[C@@H]1CC[C@@H]2O
0	0	1	1	null	0	0	1	0	0	0	0	TOX4280	CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1
0	0	1	0	1	1	0	1	1	1	null	0	TOX4930	Cc1ccc(N)c(N)c1
0	0	0	0	0	0	0	0	0	0	0	0	TOX4931	CCCCCNCCCCC
0	0	0	0	1	0	0	0	0	0	0	0	TOX4284	COCC(C)O
0	0	0	0	1	0	0	0	0	0	1	0	TOX4937	c1ccc2c(c1)Oc1ccccc1S2
0	0	0	0	0	0	0	0	0	0	0	0	TOX4286	CC1CN1
0	0	0	0	0	0	0	0	0	0	0	0	TOX4287	CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1
null	null	null	null	null	null	null	null	null	0	null	null	TOX25914	NCC(=O)CCC(=O)O
0	null	null	1	0	null	0	null	0	1	0	null	TOX25447	Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
0	0	0	0	0	0	0	0	0	0	1	0	TOX175	Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1
0	0	1	0	null	0	0	0	0	0	1	0	TOX25916	COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12
0	0	0	0	1	0	0	0	0	0	0	0	TOX173	ClCOCCl
0	0	0	0	0	0	0	0	0	0	0	0	TOX179	CC(O)CNCC(C)O
0	0	null	0	0	0	0	0	0	0	0	0	TOX13979	C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](C[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@H]3O
0	0	0	null	null	0	0	1	0	0	0	0	TOX17262	CC(=O)[C@H]1[C@H](C#N)C[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
0	0	0	0	0	0	0	null	0	0	0	0	TOX25007	O=[N+]([O-])c1ccc([As](=O)(O)O)cc1
0	0	0	0	0	0	0	null	0	0	0	0	TOX5886	CCOC(=O)C1OC1c1ccccc1
0	0	1	null	1	0	0	null	0	0	null	0	TOX5889	ONc1ccccc1
0	0	0	0	0	0	0	0	0	null	0	0	TOX5888	O=CC(=O)c1ccccc1
0	0	0	0	null	0	0	null	0	1	0	0	TOX21803	[Cu]I
0	0	0	0	0	0	0	0	0	0	0	0	TOX21530	CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-]
0	0	0	0	0	0	0	null	0	0	null	null	TOX25005	ClCc1ccc(Cl)cc1Cl
0	0	0	0	0	0	0	0	0	0	0	0	TOX6867	O=C(O)CCCCCCCCC(=O)O
0	0	0	0	0	0	0	0	0	0	0	0	TOX6864	CCCCCCCC(=O)OC
0	0	0	0	0	0	0	0	0	0	0	0	TOX6863	CC(O)COCC(C)O
null	null	null	null	null	null	null	0	null	0	null	null	TOX31626	Cc1ccc(C(=O)C(=O)[O-])cc1C
0	null	0	0	0	0	0	0	0	0	0	0	TOX26644	O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12
0	0	1	0	0	0	0	0	0	0	0	0	TOX2107	Cc1ncc[nH]1
0	null	0	1	null	0	1	null	0	0	null	null	TOX27268	COc1ccc2sc(C(=O)Nc3nnn[n-]3)c(OC(C)C)c2c1
0	0	1	null	1	0	0	0	1	0	null	0	TOX27264	Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O
0	0	0	0	0	0	0	null	0	0	null	0	TOX27265	O=C(O)CCN(C1(C(=O)NO)CCCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1
0	0	0	0	null	0	0	null	0	0	0	0	TOX27266	O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1
0	0	0	null	0	0	0	null	0	0	0	0	TOX27267	Cc1nc(C)nc(N2C[C@H](C)N(c3ccnc([C@@H](C)O)n3)[C@H](C)C2)n1
0	0	0	0	0	0	0	1	0	0	null	0	TOX27261	CC[C@H](C)[C@@H](C(=O)O)n1sc2ccccc2c1=O
0	null	0	0	0	0	null	0	0	0	0	0	TOX27262	Cc1cc(SC2=C(O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
0	0	null	0	0	0	0	null	0	0	0	0	TOX27263	CCn1nc(C)c2c1C(=O)NCC(c1ccc(O)cc1)=N2
1	1	0	null	1	null	0	null	0	null	0	0	TOX26647	C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COP(=O)([O-])[O-]
null	null	null	null	null	null	null	0	null	0	null	null	TOX28974	CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1
0	0	0	0	0	0	0	null	0	null	0	0	TOX3721	CO[C@H]1C[C@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](OC(C)=O)[C@@H](C)C(=O)[C@@]3(CO3)C[C@H](C)[C@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3OC(C)=O)[C@H]2C)O[C@@H](C)[C@@H]1OC(C)=O
0	0	0	0	0	0	0	0	0	0	0	0	TOX22379	CO[Si](C)(C)OC
0	0	0	null	0	0	null	null	0	0	1	0	TOX20283	CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
0	0	1	1	null	0	0	1	0	0	1	0	TOX20287	CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1
0	0	0	null	0	0	0	0	0	0	0	0	TOX20285	CC(=O)c1ccccc1O
0	0	0	0	0	0	1	0	0	0	0	0	TOX20284	O=C(O)Cc1c(Cl)ccc(Cl)c1Cl
0	0	0	0	0	0	0	0	0	null	0	0	TOX20289	O=C(O)c1cccc(Cl)n1
0	0	0	0	null	0	null	0	0	0	0	0	TOX1553	CCCCCCCCCC=O
0	0	0	0	0	0	0	0	0	0	0	0	TOX4704	Cc1ccc(C(C)(C)C)cc1
0	0	0	0	0	0	0	0	0	0	0	0	TOX1557	BrCBr
0	0	0	0	0	0	0	0	0	0	0	0	TOX10307	Nc1cc(Cl)cc(Cl)c1
0	0	0	0	0	0	0	0	0	0	null	0	TOX1554	CCCCCCCCCC(=O)O
0	null	0	null	null	null	0	null	null	null	1	null	TOX1559	CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O
0	0	0	0	0	0	0	0	0	0	0	0	TOX27484	O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mg+2]
0	0	0	0	1	0	0	0	0	0	0	0	TOX27487	CCCCCCCCCOS(=O)(=O)[O-]
0	0	0	0	0	0	0	1	0	0	0	0	TOX7249	O=Cc1ccc(C(=O)O)cc1
0	0	0	0	0	0	0	0	0	0	0	0	TOX7244	CCC(Cl)CCl
0	null	0	null	0	0	0	0	0	0	null	0	TOX7247	CC(C)(O)c1ccccc1
0	0	0	0	1	0	0	0	0	0	0	0	TOX7246	O=C1CCCN1
0	null	0	0	0	0	0	0	0	0	null	0	TOX7241	ClCc1ccccc1Cl
0	0	null	0	0	0	0	1	0	0	null	0	TOX7240	Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1
0	0	0	0	0	0	0	0	0	0	0	0	TOX24613	N#CC1(N=NC2(C#N)CCCCC2)CCCCC1
0	null	0	0	1	1	1	1	1	null	0	null	TOX24615	C=CC(=O)OCCOC(=O)C=C
0	0	0	0	0	0	0	0	0	0	0	null	TOX24616	CCCC[P+](CCCC)(CCCC)CCCC
0	0	0	0	0	0	0	0	0	null	0	0	TOX24617	N#CCc1cccc(C(F)(F)F)c1
0	0	0	0	0	0	0	0	0	0	0	0	TOX24618	COc1cccc(Br)c1
0	0	0	0	0	0	0	0	0	0	0	0	TOX24619	CCCCCCCCNC
0	null	1	null	1	0	0	null	0	null	null	0	TOX21884	CCC1OCC(COc2ccc(Oc3ccccc3)cc2)O1
0	0	1	null	1	0	0	0	1	0	0	0	TOX3951	CC1=C(C(=O)Nc2ccccc2)SCCO1
0	0	1	null	1	0	null	0	0	1	null	0	TOX3950	CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2
0	0	0	0	0	0	0	0	0	0	0	0	TOX21880	Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C
0	0	1	0	null	0	null	null	1	1	1	null	TOX26235	Cc1ccc2c(Br)cc(Br)c(O)c2n1

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