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amirhallaji
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tox21

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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
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null	null	null	null	null	null	null	0	null	0	null	null	TOX3024	CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C
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null	null	null	null	null	null	null	0	null	0	null	null	TOX22517	CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2]
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0	0	0	null	0	null	null	null	null	0	null	null	TOX26529	CCCCCCCCCCOCC(O)CN
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0	0	null	0	null	null	0	null	0	0	0	0	TOX26525	COc1cc(O)cc(O)c1
null	null	null	null	null	null	null	0	null	0	null	null	TOX26526	CCOC(=O)c1cccnc1
0	0	null	0	1	1	0	null	0	null	0	0	TOX26521	CCOc1ccc(S(=O)(=O)O)c2cccnc12
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0	0	1	null	0	0	0	null	0	null	null	null	TOX22631	CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
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0	0	0	null	0	0	null	0	0	0	null	0	TOX22633	CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21
0	0	0	0	0	0	0	0	0	0	0	0	TOX1883	C#CCO
0	0	0	0	0	0	0	0	0	0	null	0	TOX4463	Nc1ccccc1S(=O)(=O)O
0	0	0	0	0	0	0	0	0	0	0	0	TOX1885	CC(O)CC(C)(C)O
0	0	0	0	0	0	0	0	0	0	0	0	TOX1886	CC(C)(C)CC(C)(C)N
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0	0	0	0	0	0	0	0	0	0	0	0	TOX1888	CCCC(C)=O
0	0	1	0	0	0	0	0	0	0	0	0	TOX4465	Nc1nc2ccccc2[nH]1
0	null	1	null	null	0	null	1	0	0	1	1	TOX1106	Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
0	0	0	0	0	0	0	0	0	0	0	0	TOX161	c1ccc(-c2ccccc2)cc1
0	0	1	0	0	null	0	0	0	0	null	0	TOX22180	CNC(=O)Nc1ccc(Cl)c(Cl)c1
0	0	0	0	null	0	0	0	0	0	null	0	TOX22181	CC(=O)Nc1ccc(C)c(Cl)c1
0	0	0	0	0	0	0	0	0	1	0	0	TOX22187	CCCCNC(=S)NCCCC
0	0	0	0	0	0	0	0	0	0	0	0	TOX22188	CCCCNC(=O)NCCCC
0	0	0	0	0	0	0	0	0	0	0	0	TOX22189	CC(C)N(c1ccccc1)C(C)C
0	0	0	0	0	0	0	0	0	0	0	0	TOX7876	CCc1cccc(C)c1
0	0	0	0	0	0	0	null	0	0	0	0	TOX7877	CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1
0	0	0	null	0	0	0	0	0	1	0	0	TOX7875	CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO
0	0	0	0	0	0	0	1	0	0	0	0	TOX7870	CCCCCCCCCCC=CC1CC(=O)OC1=O
0	0	null	0	0	null	null	0	0	null	1	null	TOX4110	CC(C)C(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
0	0	0	0	0	0	0	0	0	0	0	0	TOX4112	CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-]
0	0	0	1	null	0	0	0	0	0	0	0	TOX4113	CCOP(=S)(CC)Sc1ccccc1
0	0	0	0	0	0	0	0	0	0	0	0	TOX27698	CC/C=C\CCCCO
null	0	1	null	1	0	0	1	1	0	1	0	TOX27695	Nc1ccccc1C(=O)Oc1ccc2ccccc2c1
0	0	1	0	0	0	0	null	0	0	0	0	TOX24280	C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
0	0	0	0	0	0	0	0	0	0	0	0	TOX10138	CC(=O)CCC(C)=O
0	0	0	0	0	0	0	0	0	0	0	0	TOX21464	N#CCCNCCC#N
0	0	0	0	0	0	0	null	0	0	null	0	TOX21728	CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)cc1
0	0	null	0	0	0	0	1	0	0	null	0	TOX21721	O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2n1
0	0	0	null	null	0	0	1	0	0	null	0	TOX21726	O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1
0	0	0	null	0	0	null	0	0	0	null	0	TOX24000	CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2
0	0	0	null	0	0	null	null	0	0	null	0	TOX24002	COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
0	0	0	0	0	0	0	0	0	0	0	0	TOX27071	Cc1ccccc1CCO
0	0	0	0	0	0	0	0	0	0	0	0	TOX27070	Cc1nc(C)c(C)nc1C
0	0	0	0	0	0	0	0	0	0	0	0	TOX27072	CC1=CC(O)CC(C)(C)C1
0	0	0	0	0	0	0	0	0	0	0	0	TOX27075	Cc1cnc(C)c(C)n1
0	0	0	0	null	0	0	0	0	0	0	0	TOX27074	CC(C)COC(=O)c1ccccc1
0	0	0	0	null	0	0	0	0	0	0	0	TOX27078	C=C(C)[C@@H]1CC=C(C)CC1
0	0	0	0	0	0	0	0	0	0	0	0	TOX19719	O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2]
0	0	1	0	null	0	0	1	0	0	1	null	TOX957	Nc1ccc(N)c([N+](=O)[O-])c1
0	0	1	null	0	0	0	0	0	0	null	0	TOX24915	CC1COc2ccccc2N1
0	0	0	0	0	0	0	0	0	0	null	0	TOX24914	O=C(O)c1cc(Cl)cc(Cl)c1O
0	null	0	null	null	null	null	null	0	null	null	null	TOX24913	CCCCCCCCCCCC(=O)NCCCN(C)C
0	0	0	0	0	0	0	0	0	0	0	0	TOX24911	CC(C)CCCCCOC(=O)CCS
0	0	0	0	0	0	0	0	0	0	0	0	TOX956	O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O
0	0	0	0	0	0	0	0	0	0	0	1	TOX24919	CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS
0	0	1	0	0	0	0	0	0	0	null	0	TOX24918	C=CCOc1c(Br)cc(Br)cc1Br
0	0	0	0	0	0	0	null	0	0	0	0	TOX9739	F[B-](F)(F)F.[H+]
0	0	0	0	0	0	0	0	0	0	0	0	TOX9733	CC(C)[C@H]1CC[C@H](C)C[C@@H]1O
0	0	1	null	1	0	0	1	0	0	null	0	TOX6050	C(=C/c1ccccc1)\c1ccccc1
0	0	null	null	null	0	0	0	0	0	null	0	TOX5649	Cc1ccc2c(ccc3ccccc32)c1
0	0	0	0	0	0	0	0	0	0	0	0	TOX2968	Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O
0	0	0	0	1	1	0	null	0	0	0	1	TOX2967	C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
0	0	1	null	null	0	0	1	0	null	null	0	TOX2614	CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
0	0	0	0	0	0	0	0	0	0	0	0	TOX2617	COC(=O)C1=CCCN(C)C1
null	null	null	null	null	null	null	0	null	0	null	null	TOX2611	COc1ccc(C2C(=O)c3ccccc3C2=O)cc1
0	0	0	0	0	0	0	0	0	0	0	0	TOX5642	Cc1ccc(C(=O)O)cc1[N+](=O)[O-]
0	0	0	0	0	0	0	0	0	0	0	0	TOX5641	Cc1cc(C(=O)O)ccc1[N+](=O)[O-]
0	0	0	0	0	0	0	null	0	null	0	0	TOX2612	CCCC(CCC)C(=O)O[C@@H]1C[C@@H]2CC[C@H](C1)[N+]2(C)C
0	0	0	0	0	0	0	0	0	0	0	0	TOX27158	CCCCCC(C)O
0	0	0	0	0	0	0	0	0	0	null	0	TOX1708	O=C([O-])c1ccccc1O
0	0	0	0	0	0	0	0	0	0	0	0	TOX1709	NC(=O)c1ccccc1
null	null	null	null	null	null	null	0	null	0	null	null	TOX25756	CCN1CCc2nc(N)oc2CC1
0	0	0	null	null	0	0	null	0	null	null	0	TOX25757	CC(C)(C)[C@]1(O)CCN2C[C@H]3c4ccccc4CCc4cccc(c43)[C@@H]2C1
0	0	0	0	0	0	0	0	0	0	0	0	TOX9559	O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO
null	0	0	0	0	0	0	null	0	null	0	0	TOX25755	O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1/C=C/Br
0	0	0	0	0	0	null	0	0	0	null	0	TOX25752	OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
0	0	0	0	0	0	0	0	0	0	0	0	TOX25753	CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1
0	null	0	null	null	0	null	1	0	0	0	0	TOX25750	CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
0	0	1	0	1	1	0	1	0	null	1	0	TOX958	Nc1ccc([N+](=O)[O-])cc1N
0	0	0	0	0	0	0	0	0	0	0	0	TOX14836	[I-].[K+]
0	0	0	0	0	0	0	0	0	0	0	0	TOX4786	O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O
0	null	1	null	0	0	null	1	0	0	1	0	TOX18317	Oc1nc(Cl)c(Cl)cc1Cl
0	0	0	0	0	0	0	1	0	0	0	0	TOX5391	C/C=C/C=C/C=O
1	null	0	null	null	0	null	1	0	0	null	0	TOX4781	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl

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