Datasets:

jablonkagroup
/

sr_p53_tox21

Tox21 is a data challenge which contains qualitative toxicity measurements for 7,831 compounds on 12 different targets, such as nuclear receptors and stress response pathways.

Curated by:
License: CC BY 4.0

Dataset Sources

Citation

BibTeX:

@article{Huang2017,
doi = {10.3389/fenvs.2017.00003},
url = {https://doi.org/10.3389/fenvs.2017.00003},
year = {2017},
month = jan,
publisher = {Frontiers Media SA},
volume = {5},
author = {Ruili Huang and Menghang Xia},
title = {Editorial: Tox21 Challenge to Build Predictive Models of Nuclear Receptor
and Stress Response Pathways As Mediated by Exposure to Environmental Toxicants and Drugs},
journal = {Frontiers in Environmental Science}

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text stringlengths 66 432	input stringlengths 66 432	answer_choices sequencelengths 0 0	correct_output_index float64
The molecule with the SMILES representation of CCOc1ccc2nc(S(N)(=O)=O)sc2c1 is not toxic in the p53 response assay.	The molecule with the SMILES representation of CCOc1ccc2nc(S(N)(=O)=O)sc2c1 is not toxic in the p53 response assay.	[]	null
The molecule with the SMILES CCN1C(=O)NC(c2ccccc2)C1=O is not toxic in the SR-p53 response assay.	The molecule with the SMILES CCN1C(=O)NC(c2ccccc2)C1=O is not toxic in the SR-p53 response assay.	[]	null
The molecule with the SMILES CC(O)(P(=O)(O)O)P(=O)(O)O is not toxic in the p53 response assay.	The molecule with the SMILES CC(O)(P(=O)(O)O)P(=O)(O)O is not toxic in the p53 response assay.	[]	null
The molecule with the SMILES OC[C@H](O)[C@@H](O)[C@H](O)CO is not toxic in the SR-p53 response assay.	The molecule with the SMILES OC[C@H](O)[C@@H](O)[C@H](O)CO is not toxic in the SR-p53 response assay.	[]	null
The molecule with the SMILES CC(C)COC(=O)C(C)C is not toxic in the SR-p53 assay.	The molecule with the SMILES CC(C)COC(=O)C(C)C is not toxic in the SR-p53 assay.	[]	null
The molecule with the SMILES representation of C=C(C)C(=O)OCCOC(=O)C(=C)C is not toxic in the p53 response assay.	The molecule with the SMILES representation of C=C(C)C(=O)OCCOC(=O)C(=C)C is not toxic in the p53 response assay.	[]	null
The molecule with the SMILES representation of CCN(CC)C(=O)c1cccnc1 is not toxic in the p53 response assay.	The molecule with the SMILES representation of CCN(CC)C(=O)c1cccnc1 is not toxic in the p53 response assay.	[]	null
The molecule with the SMILES representation of CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2 is not toxic in the SR-p53 assay.	The molecule with the SMILES representation of CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2 is not toxic in the SR-p53 assay.	[]	null
The molecule with the SMILES C#CCO is not toxic in the p53 response assay.	The molecule with the SMILES C#CCO is not toxic in the p53 response assay.	[]	null
The molecule with the SMILES representation of CC(O)CC(C)(C)O is not toxic in the SR-p53 assay.	The molecule with the SMILES representation of CC(O)CC(C)(C)O is not toxic in the SR-p53 assay.	[]	null
The molecule with the SMILES representation of CC(=O)CC(C)C is not toxic in the p53 response assay.	The molecule with the SMILES representation of CC(=O)CC(C)C is not toxic in the p53 response assay.	[]	null
The molecule with the SMILES CCCC(C)=O is not toxic in the SR-p53 response assay.	The molecule with the SMILES CCCC(C)=O is not toxic in the SR-p53 response assay.	[]	null
The molecule with the SMILES representation of c1ccc(-c2ccccc2)cc1 is not toxic in the SR-p53 response assay.	The molecule with the SMILES representation of c1ccc(-c2ccccc2)cc1 is not toxic in the SR-p53 response assay.	[]	null
The molecule with the SMILES CCCCNC(=O)NCCCC is not toxic in the p53 response assay.	The molecule with the SMILES CCCCNC(=O)NCCCC is not toxic in the p53 response assay.	[]	null
The molecule with the SMILES representation of CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO is not toxic in the p53 response assay.	The molecule with the SMILES representation of CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO is not toxic in the p53 response assay.	[]	null
The molecule with the SMILES CC/C=C\CCCCO is not toxic in the p53 response assay.	The molecule with the SMILES CC/C=C\CCCCO is not toxic in the p53 response assay.	[]	null
The molecule with the SMILES representation of C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 is not toxic in the p53 response assay.	The molecule with the SMILES representation of C=C[C@H]1CN2CCC1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 is not toxic in the p53 response assay.	[]	null
The molecule with the SMILES representation of CC(=O)CCC(C)=O is not toxic in the p53 response assay.	The molecule with the SMILES representation of CC(=O)CCC(C)=O is not toxic in the p53 response assay.	[]	null
The molecule with the SMILES O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1 is not toxic in the p53 response assay.	The molecule with the SMILES O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)[O-])cc4)cc3)c(S(=O)(=O)[O-])cc2c1)c1ccccc1 is not toxic in the p53 response assay.	[]	null
The molecule with the SMILES CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2 is not toxic in the SR-p53 assay.	The molecule with the SMILES CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2 is not toxic in the SR-p53 assay.	[]	null
The molecule with the SMILES CC1=CC(O)CC(C)(C)C1 is not toxic in the SR-p53 response assay.	The molecule with the SMILES CC1=CC(O)CC(C)(C)C1 is not toxic in the SR-p53 response assay.	[]	null
The molecule with the SMILES C=C(C)[C@@H]1CC=C(C)CC1 is not toxic in the SR-p53 assay.	The molecule with the SMILES C=C(C)[C@@H]1CC=C(C)CC1 is not toxic in the SR-p53 assay.	[]	null
The molecule with the SMILES representation of O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2] is not toxic in the p53 response assay.	The molecule with the SMILES representation of O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2] is not toxic in the p53 response assay.	[]	null
The molecule with the SMILES representation of CC(C)[C@H]1CC[C@H](C)C[C@@H]1O is not toxic in the p53 response assay.	The molecule with the SMILES representation of CC(C)[C@H]1CC[C@H](C)C[C@@H]1O is not toxic in the p53 response assay.	[]	null
The molecule with the SMILES Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O is not toxic in the SR-p53 assay.	The molecule with the SMILES Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O is not toxic in the SR-p53 assay.	[]	null
The molecule with the SMILES CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 is not toxic in the SR-p53 response assay.	The molecule with the SMILES CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 is not toxic in the SR-p53 response assay.	[]	null
The molecule with the SMILES representation of CCCCCC(C)O is not toxic in the SR-p53 response assay.	The molecule with the SMILES representation of CCCCCC(C)O is not toxic in the SR-p53 response assay.	[]	null
The molecule with the SMILES representation of O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO is not toxic in the p53 response assay.	The molecule with the SMILES representation of O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO is not toxic in the p53 response assay.	[]	null
The molecule with the SMILES CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 is not toxic in the SR-p53 response assay.	The molecule with the SMILES CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 is not toxic in the SR-p53 response assay.	[]	null
The molecule with the SMILES 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 p53 response assay.	The molecule with the SMILES 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 p53 response assay.	[]	null
The molecule with the SMILES representation of Oc1nc(Cl)c(Cl)cc1Cl is not toxic in the SR-p53 assay.	The molecule with the SMILES representation of Oc1nc(Cl)c(Cl)cc1Cl is not toxic in the SR-p53 assay.	[]	null
The molecule with the SMILES C/C=C/C=C/C=O is not toxic in the SR-p53 assay.	The molecule with the SMILES C/C=C/C=C/C=O is not toxic in the SR-p53 assay.	[]	null
The molecule with the SMILES representation of C[Si](C)(C)N[Si](C)(C)C is not toxic in the SR-p53 response assay.	The molecule with the SMILES representation of C[Si](C)(C)N[Si](C)(C)C is not toxic in the SR-p53 response assay.	[]	null
The molecule with the SMILES representation of C=CC(=O)OCCCl is not toxic in the p53 response assay.	The molecule with the SMILES representation of C=CC(=O)OCCCl is not toxic in the p53 response assay.	[]	null
The molecule with the SMILES CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1 is not toxic in the SR-p53 response assay.	The molecule with the SMILES CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3csc(N)n3)[C@H]2SC1 is not toxic in the SR-p53 response assay.	[]	null
The molecule with the SMILES representation of CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1 is not toxic in the SR-p53 assay.	The molecule with the SMILES representation of CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1 is not toxic in the SR-p53 assay.	[]	null
The molecule with the SMILES CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C is not toxic in the SR-p53 assay.	The molecule with the SMILES CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C is not toxic in the SR-p53 assay.	[]	null
The molecule with the SMILES representation of 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 is not toxic in the SR-p53 assay.	The molecule with the SMILES representation of 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 is not toxic in the SR-p53 assay.	[]	null
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-p53 assay.	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-p53 assay.	[]	null
The molecule with the SMILES CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C is not toxic in the SR-p53 assay.	The molecule with the SMILES CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C is not toxic in the SR-p53 assay.	[]	null