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	0	0	0	0	0	0	0	TOX22232	CC(CC=O)CCCC(C)(C)O
0	0	0	0	0	0	0	0	0	0	null	0	TOX22234	CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
0	0	null	null	null	null	null	null	null	null	1	null	TOX25860	CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1
0	null	null	null	null	0	null	null	null	null	null	1	TOX25861	COc1ccc(C[C@H](N)C(=O)N[C@@H]2[C@@H](CO)O[C@@H](n3cnc4c(N(C)C)ncnc43)[C@@H]2O)cc1
0	0	0	0	1	0	0	0	0	0	0	0	TOX25862	CCN(CC)CCNC(=O)COc1ccc(OC)cc1
0	0	1	0	0	0	0	null	0	null	0	0	TOX25711	COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1
0	0	0	null	null	0	0	0	0	0	0	0	TOX25864	Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
0	0	0	0	null	0	0	null	0	null	null	0	TOX25865	CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1
1	1	0	0	1	1	0	0	0	0	1	null	TOX25867	CC(=O)Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
0	0	0	0	1	0	0	1	0	0	0	0	TOX25868	Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1
0	0	0	0	0	0	0	0	0	0	0	0	TOX16690	CC(C)COC(=O)CCCCC(=O)OCC(C)C
null	null	null	null	null	null	null	1	null	1	null	null	TOX12374	O=c1sc2ccccc2c(O)c1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21
0	0	0	0	0	0	0	0	0	0	0	0	TOX7542	O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1
0	0	0	0	0	0	0	null	0	null	0	0	TOX25539	CCNC1(c2cccs2)CCCCC1=O
0	0	null	null	null	0	0	0	0	0	0	0	TOX7543	CCN(O)CC
0	0	0	0	0	0	0	null	0	null	0	0	TOX28926	O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1
0	0	0	0	0	0	null	null	0	null	0	0	TOX28927	COc1cc(CC(C)N)c(OC)cc1Br
0	1	0	null	null	null	1	0	1	0	1	null	TOX28924	Cc1ccc2c(Cl)cc(Cl)c(O)c2n1
0	0	0	0	1	null	0	null	0	0	0	0	TOX28925	CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1
0	null	1	null	null	null	null	null	null	null	1	null	TOX28922	CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
1	0	0	0	null	0	0	null	0	null	0	0	TOX28923	CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
0	0	0	0	0	0	0	null	0	null	0	0	TOX28921	CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)[O-])=C(COC(N)=O)CS[C@@H]21
null	null	null	null	null	null	null	null	null	0	null	null	TOX28928	Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)[O-])C(C)(C)S[C@H]12
0	0	0	0	0	0	0	0	0	0	0	0	TOX28929	COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1
0	0	0	0	0	0	0	0	0	0	0	0	TOX13754	C=CC(=O)NC(C)C
0	null	1	null	1	null	1	0	0	1	1	null	TOX21629	O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1
null	null	null	null	null	null	null	null	null	0	null	null	TOX12378	O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1
1	1	null	null	null	0	0	null	0	null	0	0	TOX25535	CCC(=O)OCC(=O)[C@@]1(OC(=O)CC)[C@H](C)C[C@H]2[C@H]3[C@H]([C@@H](O)C[C@@]21C)[C@@]1(C)C=CC(=O)C=C1C[C@H]3Cl
0	0	0	0	0	0	0	0	0	0	1	0	TOX3523	CC(C)c1cccc(C(C)C)c1O
0	0	0	0	0	0	0	null	0	null	0	0	TOX3526	CNC(C)CC1CCCCC1
0	0	0	0	0	0	0	0	0	0	0	0	TOX3529	Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
0	0	0	0	1	0	0	0	0	0	0	0	TOX27003	[O-][Cl+3]([O-])([O-])[O-]
0	0	0	0	0	0	0	0	0	0	null	0	TOX1036	CCN(C)N=O
0	0	0	0	0	0	0	0	0	0	null	0	TOX1741	CCCCCO
0	0	0	0	1	1	0	0	0	0	0	0	TOX1030	O=NN(c1ccccc1)c1ccccc1
0	null	0	null	1	1	1	1	1	1	1	1	TOX1031	O=Nc1ccc(Nc2ccccc2)cc1
0	0	0	0	0	0	0	0	0	0	0	0	TOX1032	CCCN(CCC)N=O
0	0	0	0	1	0	0	0	0	0	0	0	TOX9108	C[N+](C)(C)C
0	0	0	0	null	0	0	0	0	0	0	0	TOX1039	O=NN1CCCCCCC1
0	0	0	null	0	0	0	0	0	0	0	0	TOX2217	COc1cc(OC)c(OC)cc1C=O
0	0	0	0	0	0	0	0	0	0	null	0	TOX2218	C=C(C)C(=O)OC(C)C
0	0	0	0	0	0	0	0	0	0	0	0	TOX24401	N=C(N)c1ccccc1
0	0	0	0	0	0	0	0	0	0	0	0	TOX24400	CCCC[N+](CCCC)(CCCC)CCCC
0	0	0	0	0	0	0	0	0	0	0	0	TOX3298	CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1
0	0	0	0	null	0	0	0	0	0	0	0	TOX24402	CC(=O)CC(=O)OC(C)(C)C
0	0	1	0	0	0	0	0	0	0	0	0	TOX24405	N=C(N)NN
0	0	0	0	0	0	0	null	0	0	0	0	TOX24404	OCCSSCCO
0	0	0	0	0	0	0	0	0	0	0	0	TOX24407	Cc1ccc(C(N)=O)cc1N
0	0	0	0	0	0	0	0	0	0	0	0	TOX24409	ClCCCCCCCl
0	0	0	0	0	0	0	0	0	0	0	0	TOX3293	CN1C(=O)CC(C)(c2ccccc2)C1=O
null	null	null	1	null	0	null	null	null	null	1	0	TOX3294	CO[C@H]1[C@@H](O)C[C@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H]6C[C@@H](O)[C@]7(C)[C@@H](C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)O[C@@H]1C
0	0	0	0	0	0	0	0	0	0	0	0	TOX3295	C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
0	0	0	0	1	0	null	0	0	0	null	0	TOX12337	CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-]
null	null	null	null	null	null	null	0	null	0	null	null	TOX23839	C[C@H]1CCC[C@@H](C)N1CCCC(O)(c1ccccc1)c1ccccn1
0	0	0	0	0	0	0	0	0	0	null	0	TOX25227	CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1.O=C(O)CCC(=O)O
0	0	0	0	0	0	0	0	0	0	0	0	TOX24743	Nc1ccc2cc(S(=O)(=O)O)ccc2c1
0	1	1	null	null	null	1	1	0	1	null	1	TOX139	c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
0	0	1	1	0	0	0	1	1	0	1	0	TOX137	Nc1ccc(-c2ccc(N)cc2)cc1
0	0	null	1	null	0	null	null	null	0	null	null	TOX12548	N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1
0	0	0	0	0	0	0	0	0	0	1	0	TOX131	[Ba+2]
0	0	0	0	0	0	0	0	0	0	null	0	TOX135	c1ccccc1
0	0	0	0	0	0	0	0	0	0	0	0	TOX134	O=Cc1ccccc1
0	0	0	0	0	0	0	0	0	0	0	0	TOX5849	C=CCCC
0	0	0	0	null	0	0	0	0	0	0	0	TOX21573	CCOC(=O)CP(=O)(OCC)OCC
0	0	0	0	0	0	0	null	0	0	null	0	TOX27868	CC(C)(c1ccccc1)c1ccccc1
0	0	0	0	0	0	0	0	0	0	0	0	TOX21575	O=C(O)COCC(=O)O
0	0	1	null	0	0	0	null	0	null	null	0	TOX5840	Clc1ccc(C(Cl)(Cl)Cl)cc1Cl
0	0	null	0	0	0	0	0	0	null	null	0	TOX5846	CCCCC
0	0	0	0	0	0	0	1	0	0	null	0	TOX29385	N#CC(C#N)=C(C#N)C#N
0	0	0	0	0	0	0	null	0	0	0	0	TOX29384	C1CCC2=NCCCN2CC1
0	0	0	0	0	0	1	0	0	0	0	0	TOX29387	O=C(O)c1c2ccccc2cc2ccccc12
0	0	null	0	1	0	0	1	0	null	0	0	TOX29386	O=C(CBr)c1ccccc1
0	0	0	0	0	0	0	0	0	0	0	0	TOX2666	C[N+](C)(C)CC(=O)[O-]
0	0	1	0	0	0	0	null	0	0	0	0	TOX29380	Nc1nc(Cl)cc(Cl)n1
0	0	0	null	0	0	0	0	0	0	null	0	TOX29383	COc1ccc(C=O)cc1O
0	0	0	0	0	0	0	0	0	0	0	0	TOX29382	CCN(CC)CCNC(=O)c1ccc(N)cc1
0	0	1	0	0	0	0	null	0	null	null	1	TOX29389	O=c1c(=O)c2cccc3cccc1c32
0	0	1	0	0	0	null	0	0	0	0	0	TOX29388	O=c1[nH][nH]c2ccccc12
0	0	0	0	0	0	0	null	0	0	0	0	TOX12591	CC1(C)C(=O)N(Cl)C(=O)N1Br
0	0	0	0	0	0	null	1	0	0	1	null	TOX26768	O=C1C(I)=CC(=C(c2cc(I)c([O-])c(I)c2)c2ccccc2C(=O)[O-])C=C1I
0	null	0	0	0	0	1	1	0	0	1	0	TOX3569	CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
0	0	0	0	0	0	0	0	0	0	0	0	TOX5593	CNC(=O)N(c1ccccc1)c1ccccc1
0	0	0	0	0	0	0	0	0	0	null	0	TOX5591	CN(CCO)CCO
0	0	0	0	0	0	0	1	0	null	null	null	TOX5590	CC1CCCC1
0	0	0	null	null	0	null	1	0	0	0	0	TOX5595	C=CC(=O)NCNC(=O)C=C
0	0	1	0	0	0	0	0	0	0	0	0	TOX28844	C[C@H](CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1
0	null	0	null	null	1	1	null	1	1	null	1	TOX5599	N#CSCSC#N
0	0	0	0	null	0	null	0	0	0	0	0	TOX10189	Nc1ccccc1-c1ccccc1
0	0	null	null	1	0	0	0	0	0	0	0	TOX17741	Cc1ccc(C(=O)c2ccccc2)cc1
0	null	null	null	null	null	null	null	null	null	1	null	TOX14997	CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC
0	0	0	null	0	0	0	0	0	0	1	0	TOX1311	CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
0	0	0	0	0	0	0	null	0	null	0	0	TOX3567	CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
0	0	0	0	null	0	null	null	0	null	null	0	TOX28843	CC[C@@H](O)C(C[C@@H](C)N(C)C)(c1ccccc1)c1ccccc1
0	null	0	0	0	0	0	0	0	0	0	0	TOX6824	CCCCS
0	0	0	0	0	0	null	0	0	0	null	0	TOX28842	CC[C@H](O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
0	0	0	0	0	0	0	0	0	0	null	0	TOX25221	Brc1c(NC2=NCCN2)ccc2nccnc12
1	1	0	0	1	1	0	1	0	0	0	0	TOX14192	C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O
0	0	0	0	0	0	0	null	0	null	0	0	TOX26713	C[S+](C)CCC(N)C(=O)O
0	0	0	0	1	0	0	null	0	null	0	0	TOX26712	NC(=O)OC[C@@H]1[C@H](NC(=O)/C(=N\OCC(=O)[O-])c2csc(N)n2)C(=O)N1S(=O)(=O)[O-]
0	0	0	0	0	0	0	null	0	null	0	0	TOX26243	Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1

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