jablonkagroup/sr_are_tox21 · Datasets at Hugging Face

The molecule with the SMILES CCOc1ccc2nc(S(N)(=O)=O)sc2c1 is toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES CC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CCCC[C@@H]4[C@H]3CC[C@@]21C is not toxic in the SR-ARE assay.

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The molecule with the SMILES CC(O)(P(=O)(O)O)P(=O)(O)O is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of OC[C@H](O)[C@@H](O)[C@H](O)CO is not toxic in the SR-ARE assay.

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The molecule with the SMILES CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2] is not toxic in the SR-ARE assay.

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

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The molecule with the SMILES Cl/C=C\C[N+]12CN3CN(CN(C3)C1)C2 is toxic in the SR-ARE assay.

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

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

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

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The molecule with the SMILES representation of c1ccc(-c2ccccc2)cc1 is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of CCCCNC(=S)NCCCC is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)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(Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 is not toxic in the SR-Antioxidant response element assay.

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

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

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The molecule with the SMILES representation of O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2n1 is toxic in the SR-ARE assay.

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The molecule with the SMILES CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2 is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of CC1=CC(O)CC(C)(C)C1 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of C=C(C)[C@@H]1CC=C(C)CC1 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2] is not toxic in the SR-ARE assay.

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

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

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The molecule with the SMILES C(=C/c1ccccc1)\c1ccccc1 is toxic in the SR-ARE assay.

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The molecule with the SMILES representation of Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 is toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of COc1ccc(C2C(=O)c3ccccc3C2=O)cc1 is not toxic in the SR-ARE assay.

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The molecule with the SMILES CCCCCC(C)O is not toxic in the SR-ARE assay.

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The molecule with the SMILES CCN1CCc2nc(N)oc2CC1 is not toxic in the SR-ARE assay.

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The molecule with the SMILES OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES [I-].[K+] is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of O=C(C=Cc1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of Oc1nc(Cl)c(Cl)cc1Cl is toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES C/C(=N\NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)[O-] is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1 is not toxic in the SR-ARE assay.

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The molecule with the SMILES CCN[C@H]1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21 is not toxic in the SR-Antioxidant response element assay.

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

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

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

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

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The molecule with the SMILES CCCCCCCCCCCCCC(=O)OC is not toxic in the SR-ARE assay.

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The molecule with the SMILES Nc1ccncc1N is not toxic in the SR-Antioxidant response element assay.

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

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The molecule with the SMILES representation of 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 is toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1 is toxic in the Antioxidant response element assay.

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The molecule with the SMILES c1ccc2c(c1)Oc1ccccc1S2 is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1 is not toxic in the SR-Antioxidant response element assay.

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

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

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

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The molecule with the SMILES representation of 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 is toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-] is not toxic in the Antioxidant response element assay.

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

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The molecule with the SMILES O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12 is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of Oc1ccc2c(c1)OC[C@@H](N1CCC(O)(c3ccc(F)cc3)CC1)[C@H]2O is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of Cc1cc(SC2=C(O)C[C@@](CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES CN1C[C@H]2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1 is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES CO[Si](C)(C)OC is not toxic in the SR-Antioxidant response element assay.

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

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The molecule with the SMILES CCCCCCCCCC(=O)O is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mg+2] is not toxic in the SR-Antioxidant response element assay.

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

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The molecule with the SMILES N#CC1(N=NC2(C#N)CCCCC2)CCCCC1 is not toxic in the SR-ARE assay.

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The molecule with the SMILES C=CC(=O)OCCOC(=O)C=C is toxic in the SR-ARE assay.

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

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The molecule with the SMILES representation of CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2 is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of O=P1(NCCCl)OCCCN1CCCl is not toxic in the SR-Antioxidant response element assay.

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

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The molecule with the SMILES representation of CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of C=C1C[C@]23CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC[C@]4(C)[C@@H]2C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1C3 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES representation of O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl is not toxic in the SR-ARE assay.

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The molecule with the SMILES CC1=CC(C)(C)Nc2ccccc21 is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 is toxic in the SR-ARE assay.

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The molecule with the SMILES O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1 is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2 is toxic in the Antioxidant response element assay.

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The molecule with the SMILES NC(=S)NNC(N)=S is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES O=C(Oc1ccccc1)Oc1ccccc1 is not toxic in the SR-ARE assay.

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The molecule with the SMILES COc1nn(CSP(=S)(OC)OC)c(=O)s1 is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES NC1=NCC2c3ccccc3Cc3ccccc3N12 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1 is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of Clc1ccc2cc3ccccc3cc2c1 is not toxic in the SR-ARE assay.

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The molecule with the SMILES representation of CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES representation of COc1cc2c(cc1OC)C1CC(=O)C(CC(C)C)CN1CC2 is not toxic in the SR-ARE assay.

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The molecule with the SMILES CC1OCCC1=O is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES CC1CCCC(=O)C1=O is not toxic in the Antioxidant response element assay.

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The molecule with the SMILES c1cnc2c(n1)CCCC2 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES Cc1ccc(N=Nc2c(O)ccc(N=Nc3ccc(S(=O)(=O)[O-])cc3)c2O)c(C)c1 is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES Nc1cnn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 is not toxic in the SR-ARE assay.

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

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The molecule with the SMILES CCN(Cc1cccc(S(=O)(=O)[O-])c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)[O-])c3)C=C2)c2ccccc2)cc1 is toxic in the SR-ARE assay.

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The molecule with the SMILES representation of O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H](OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1 is toxic in the SR-ARE assay.

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The molecule with the SMILES Cc1c[nH]c(=S)[nH]c1=O is not toxic in the SR-ARE assay.

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The molecule with the SMILES CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES CC(=O)/C=C/C1=C(C)CCCC1(C)C is not toxic in the SR-Antioxidant response element assay.

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The molecule with the SMILES CC(=O)NC1CCSC1=O is not toxic in the SR-ARE assay.

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The molecule with the SMILES CC(N)CN is not toxic in the SR-ARE assay.

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