jablonkagroup/sr_are_tox21 · Datasets at Hugging Face

The molecule with the SMILES CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CSc3nc(=O)c([O-])nn3C)CS[C@H]12)c1csc(N)n1 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES COC(=O)[C@@H](N)CCCN/C(N)=N/[N+](=O)[O-] is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES O=C(O)[C@@H](S)[C@H](S)C(=O)O is toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES Cc1ncc(CO)c(CN)c1O is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of C[C@@H]1NC(=O)[C@@H](N)CNC(=O)[C@H]([C@@H]2CCNC(N)=N2)NC(=O)/C(=C/NC(N)=O)NC(=O)[C@H](CNC(=O)C[C@@H](N)CCCN)NC1=O is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES C=C[C@H]1CN2CCC1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of O=S1(=O)CCCC1 is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES O=[N+]([O-])C(CO)(CO)CO is toxic in the SR-ARE assay.

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The molecule with the SMILES representation of OCC(CO)(CO)COCC(CO)(CO)CO is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-] is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES NC(CO)(CO)CO is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of CO[Si](CCCS)(OC)OC is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of C[N+](C)=CCl is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of CC(=O)c1cccnc1 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of O=CN1CCOCC1 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES COC(=O)CCC(=O)O is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of c1ccc2cnncc2c1 is not toxic in the SR-ARE assay.

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The molecule with the SMILES CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of Nc1ccccc1C(=O)OCCc1ccccc1 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of CC(C)OS(C)(=O)=O is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of C=C(C)OC(C)=O is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES Cc1cc(O)cc2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of O=C1CC[C@@H](C(=O)O)N1 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES O=C1NC(=O)C(=O)C(=O)N1 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of CC(C)(C)c1cc(/C=C2\SC(=N)NC2=O)cc(C(C)(C)C)c1O is toxic in the SR-ARE assay.

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The molecule with the SMILES representation of O=S(=O)([O-])c1ccc2c(/N=N\c3ccc(S(=O)(=O)[O-])c4ccccc34)c(O)c(S(=O)(=O)[O-])cc2c1 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of C[C@H]1O[C@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@H]2O)[C@@H](N)C[C@@H]1NC(=N)C(=O)O is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of CCCN(CCC)C(=O)SCC is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of Cc1ncc([N+](=O)[O-])n1CCO is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of CC(Cl)(Cl)C(=O)O is not toxic in the SR-ARE assay.

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The molecule with the SMILES CC(=O)C(Cl)Cl is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1 is not toxic in the SR-ARE assay.

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The molecule with the SMILES CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES CCO[Si](C)(CCCOCC1CO1)OCC is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of CCCCOCCOCCOCCO is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of CCCCCCCC/C=C/C(=O)[O-].CCCCCCCC/C=C/C(=O)[O-] is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of CCOC(=O)CC(=O)OCC is not toxic in the SR-ARE assay.

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The molecule with the SMILES COC(=O)C1=C(C)NC(COC(N)=O)=C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl is toxic in the Antioxidant response element assay.

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The molecule with the SMILES CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1 is toxic in the SR-ARE assay.

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The molecule with the SMILES representation of Clc1ccccn1 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of CCC(=O)/C=C/C1C(C)=CCCC1(C)C is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES CCCCCCCCCO is not toxic in the SR-ARE assay.

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The molecule with the SMILES ClCCCCl is not toxic in the SR-ARE assay.

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The molecule with the SMILES CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of CCOC(C)=O is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES NCCNCCN is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES CCOP(=O)(CC)OCC is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES NC(=O)CCCCC(N)=O is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of CNC(=O)ON=CC(C)(C)SC is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of NN is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of NNc1nc(-c2ccccc2)cs1 is toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of NNc1nc(-c2ccc(N)cc2)cs1 is toxic in the SR-ARE assay.

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The molecule with the SMILES representation of Cc1ccccc1CO[C@H]1C[C@]2(C(C)C)CC[C@@]1(C)O2 is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1 is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12 is toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES COc1c2occc2cc2ccc(=O)oc12 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of COC(C)(C)C is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES COC(N)=O is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of CCCc1nn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc12.O=C(O)CC(O)(CC(=O)O)C(=O)O is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES CC(C)(C)OC(=O)N1C[C@@H](F)C[C@H]1C(=O)O is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1 is toxic in the SR-ARE assay.

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The molecule with the SMILES representation of N#CC1(O)CCCCC1 is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of CCCCCCCCCCCCCCCCCCOCC(O)CO is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of CC(C)(C)C(=O)Cl is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES CCCCC(CC)COC(=O)Cl is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of CCCCC(CC)C(=O)[O-] is not toxic in the SR-ARE assay.

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The molecule with the SMILES BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br is toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of C/C=C/C=C/C(=O)[O-] is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of Nc1cnn(-c2ccccc2)c(=O)c1Cl is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES CCCCCC=CCC(=O)OC is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of CCCCCCCCC(=O)OCC is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of CCCCCCCC#N is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES CCCCCCCCCCCCCC(=O)OCC is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of C=CCCCCCCCCO is not toxic in the SR-ARE assay.

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The molecule with the SMILES Nc1nc(N)c(-c2ccccc2)s1 is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of COc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES CNC(=O)NC(O)C(Cl)(Cl)Cl is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of C[C@@H](O)C(=O)O is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES OC[C@H]1O[C@@H]2O[C@@H]3[C@@H](CO)O[C@H](O[C@@H]4[C@@H](CO)O[C@H](O[C@@H]5[C@@H](CO)O[C@H](O[C@@H]6[C@@H](CO)O[C@H](O[C@@H]7[C@@H](CO)O[C@H](O[C@@H]8[C@@H](CO)O[C@H](O[C@@H]9[C@@H](CO)O[C@H](O[C@H]1[C@H](O)[C@H]2O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3 is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of BrCCCBr is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of CCCCCCCCCCCCCOS(=O)(=O)[O-] is not toxic in the SR-ARE assay.

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The molecule with the SMILES COc1cc([C@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@@H]2CO)ccc1O is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES O=S1(=O)CC=CC1 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O is toxic in the SR-ARE assay.

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The molecule with the SMILES CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1 is toxic in the SR-ARE assay.

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The molecule with the SMILES representation of CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1 is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1 is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of CC(CC=O)CCCC(C)(C)O is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1 is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of CCN(O)CC is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of C=CC(=O)NC(C)C is not toxic in the SR-Antioxidant response element assay.

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