id
stringlengths 2
7
| problem
stringlengths 95
460
| solution
stringclasses 2
values | problem_type
stringclasses 1
value | group
stringclasses 1
value |
|---|---|---|---|---|
4964831
|
Given a compound's SMILES string, does CCCCCC(N)=O produce a positive toxicity call in the TOX21_AR_BLA_Antagonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3901823
|
Given a compound's SMILES string, does CO[Si](CCCS)(OC)OC produce a positive toxicity call in the ATG_M_32_TRANS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
600707
|
Does the compound ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@H]4C=C[C@H]3C4)[C@@]1(Cl)C2(Cl)Cl result in a positive toxicity outcome in the BSK_SAg_Eselectin_up BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
41314
|
Is OCc1ccc(Cl)cc1Cl, given as a SMILES string, classified as toxic in the TOX21_AR_LUC_MDAKB2_Antagonist2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5468239
|
Does the compound CC(=O)OCC=C(C)C result in a positive toxicity outcome in the TOX21_AutoFluor_HEPG2_Cell_green NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4878357
|
In the ATG_HNF6_CIS_up Attagene reporter-gene assay, does the molecule CCOP(OCC)OCC show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4826204
|
Is C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl, given as a SMILES string, classified as toxic in the TOX21_p53_BLA_p2_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1493420
|
Is CC(C)(c1ccc(O)cc1)c1ccc(O)cc1, given as a SMILES string, classified as toxic in the CLD_CYP1A2_24hr CellzDirect hepatocyte induction assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3622735
|
Given a compound's SMILES string, does COc1cc(C)cc(O)c1 produce a positive toxicity call in the TOX21_ESRE_BLA_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5372136
|
Is COc1ccc(CN(CCN(C)C)c2ncccn2)cc1.Cl, given as a SMILES string, classified as toxic in the TOX21_AutoFluor_HEPG2_Media_green NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2938898
|
Is CC=Cc1ccc(O)c(OC)c1, given as a SMILES string, classified as toxic in the BSK_BE3C_uPA_down BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2116934
|
Given a candidate compound's SMILES string, is the compound C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C toxic in the BSK_LPS_SRB_down assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2680712
|
In the TOX21_p53_BLA_p3_ch2 NIH/EPA Tox21 reporter-gene assay, does the molecule C=CC(O)CCCCC show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1110125
|
Given a compound's SMILES string, does S=C([S-])NCCNC(=S)[S-].S=C([S-])NCCNC(=S)[S-].[Mn+2].[Zn+2] produce a positive toxicity call in the TOX21_p53_BLA_p1_ch1 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2496099
|
Given a compound's SMILES string, does COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H](NC(C)=O)CC2 produce a positive toxicity call in the BSK_KF3CT_IL1a_down BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1008743
|
Is Cc1ccc(O)cc1, given as a SMILES string, classified as toxic in the NVS_ADME_hCYP3A4 Novascreen ADME enzyme assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1009896
|
In the ATG_ERRg_TRANS_up Attagene reporter-gene assay, does the molecule CC(=O)[O-].CC(=O)[O-].[Mn+2] show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3598045
|
Does the compound NCCN1CCNCC1 result in a positive toxicity outcome in the TOX21_ESRE_BLA_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
637378
|
Is C[Si](C)(C)N[Si](C)(C)C, given as a SMILES string, classified as toxic in the ATG_p53_CIS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
396893
|
Is CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.O.O.O.[Cl-], given as a SMILES string, classified as toxic in the TOX21_VDR_BLA_agonist_ch2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4390111
|
Given a candidate compound's SMILES string, is the compound CN=C=S toxic in the ATG_M_61_TRANS_up assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4468038
|
In the ATG_E_Box_CIS_dn Attagene reporter-gene assay, does the molecule C[As+](C)(C)CC(=O)[O-] show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
137363
|
Does the compound c1ccc2sc(SSN3CCOCC3)nc2c1 result in a positive toxicity outcome in the BSK_SAg_Proliferation_down BioSeek primary-cell biomarker panel?
|
Yes
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1210243
|
Is CCCCC(CC)CO, given as a SMILES string, classified as toxic in the TOX21_PPARg_BLA_antagonist_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
917084
|
In the TOX21_AutoFluor_HEPG2_Media_green NIH/EPA Tox21 reporter-gene assay, does the molecule C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-] show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3358261
|
Is OCC(Cl)CCl, given as a SMILES string, classified as toxic in the TOX21_AutoFluor_HEPG2_Media_blue NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3738110
|
Is CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1, given as a SMILES string, classified as toxic in the BSK_BE3C_TGFb1_down BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2794583
|
Is CC1(C)CC(N)CC(C)(C)N1, given as a SMILES string, classified as toxic in the TOX21_TR_LUC_GH3_Agonist NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3666321
|
Is O=C(O)c1ccc[n+]([O-])c1, given as a SMILES string, classified as toxic in the TOX21_PPARd_BLA_agonist_ch1 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4042683
|
In the ATG_Xbp1_CIS_up Attagene reporter-gene assay, does the molecule CC=Cc1ccc2c(c1)OCO2 show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5151019
|
Does the compound CC1CCc2nccnc21 result in a positive toxicity outcome in the TOX21_p53_BLA_p3_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
654246
|
Is CCCCCCCCBr, given as a SMILES string, classified as toxic in the TOX21_GR_BLA_Antagonist_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3096864
|
Does the compound Cc1ccc(Cl)cc1 result in a positive toxicity outcome in the ATG_PXRE_CIS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4654429
|
Given a compound's SMILES string, does Cc1occc(=O)c1O produce a positive toxicity call in the TOX21_p53_BLA_p3_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
536433
|
Given a compound's SMILES string, does Cc1cccc(Nc2ccccc2C(=O)O)c1C produce a positive toxicity call in the ATG_VDR_TRANS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3714349
|
Given a compound's SMILES string, does CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O produce a positive toxicity call in the TOX21_GR_BLA_Agonist_ch2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3212401
|
Given a candidate compound's SMILES string, is the compound CC(=O)Nc1ccc(C(=O)CCl)cc1 toxic in the ATG_TA_CIS_up assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2320794
|
Given a compound's SMILES string, does NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F produce a positive toxicity call in the ATG_GATA_CIS_up Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5058753
|
In the TOX21_FXR_BLA_agonist_ratio NIH/EPA Tox21 reporter-gene assay, does the molecule COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
972976
|
In the TOX21_ERa_BLA_Antagonist_ch2 NIH/EPA Tox21 reporter-gene assay, does the molecule CCOC(=S)[S-].[K+] show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1184622
|
Does the compound CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC result in a positive toxicity outcome in the Tanguay_ZF_120hpf_TR_up zebrafish embryo morphology/behaviour assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4960791
|
In the TOX21_ESRE_BLA_ch2 NIH/EPA Tox21 reporter-gene assay, does the molecule O=[Si]=O show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4111394
|
Is CC(C)OB(OC(C)C)OC(C)C, given as a SMILES string, classified as toxic in the ATG_HNF4a_TRANS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2900257
|
Is CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1.Cl, given as a SMILES string, classified as toxic in the TOX21_FXR_BLA_agonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3505609
|
Given a candidate compound's SMILES string, is the compound N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O toxic in the TOX21_AutoFluor_HEPG2_Cell_blue assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2644230
|
Given a compound's SMILES string, does CCCCOC(=O)COc1ccc(Cl)cc1Cl produce a positive toxicity call in the TOX21_p53_BLA_p3_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2392703
|
Is OCCSc1ccccc1, given as a SMILES string, classified as toxic in the TOX21_PPARd_BLA_Antagonist_ch1 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3979256
|
Given a candidate compound's SMILES string, is the compound C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1 toxic in the ATG_AP_2_CIS_up assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4900104
|
Does the compound CC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(N(C)C(C)=O)c1I.[Na+] result in a positive toxicity outcome in the TOX21_p53_BLA_p3_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4941880
|
Is O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1, given as a SMILES string, classified as toxic in the ATG_RARg_TRANS_dn Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
568702
|
Given a candidate compound's SMILES string, is the compound OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO toxic in the TOX21_TR_LUC_GH3_Agonist assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4762453
|
Is CN(C)CCCN, given as a SMILES string, classified as toxic in the TOX21_ERa_BLA_Agonist_ch1 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2347447
|
Given a candidate compound's SMILES string, is the compound COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1 toxic in the BSK_CASM3C_Thrombomodulin_down assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4221848
|
Is OCC(Br)CBr, given as a SMILES string, classified as toxic in the TOX21_GR_BLA_Antagonist_ch2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5116629
|
Is CC(C)(C)c1ccc(O)c(C(C)(C)C)c1, given as a SMILES string, classified as toxic in the BSK_4H_MCP1_down BioSeek primary-cell biomarker panel?
|
Yes
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5481017
|
Does the compound OCCCCO result in a positive toxicity outcome in the ATG_RXRb_TRANS_up Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1850802
|
Given a candidate compound's SMILES string, is the compound Oc1c(Cl)ccc(Cl)c1Cl toxic in the ATG_Ahr_CIS_dn assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4787126
|
Given a compound's SMILES string, does C=CC(=O)OCCCCCCCC produce a positive toxicity call in the TOX21_VDR_BLA_antagonist_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3240576
|
Does the compound I.I.NCCN result in a positive toxicity outcome in the ATG_M_32_TRANS_up Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5209285
|
Given a compound's SMILES string, does CCc1cccc(C)c1N(C(=O)CS(=O)(=O)O)C(C)COC produce a positive toxicity call in the BSK_hDFCGF_MMP1_down BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2206074
|
Does the compound C=CCNC(N)=S result in a positive toxicity outcome in the TOX21_PPARg_BLA_antagonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1656809
|
Given a candidate compound's SMILES string, is the compound COS(=O)(=O)[O-].Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C toxic in the ATG_Myc_CIS_dn assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5292295
|
Does the compound N=C1NC(=N)c2ccccc21 result in a positive toxicity outcome in the TOX21_PPARd_BLA_Agonist_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2135607
|
Does the compound N#CCc1cccc(C(F)(F)F)c1 result in a positive toxicity outcome in the TOX21_VDR_BLA_Agonist_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
614751
|
In the TOX21_AR_LUC_MDAKB2_Agonist NIH/EPA Tox21 reporter-gene assay, does the molecule CCCCCCOC(=O)c1ccc(O)cc1 show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2112212
|
Does the compound CCCO[Si](OCCC)(OCCC)OCCC result in a positive toxicity outcome in the ATG_DR4_LXR_CIS_up Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5430253
|
In the TOX21_p53_BLA_p1_viability NIH/EPA Tox21 reporter-gene assay, does the molecule N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO.O=S(=O)(O)CCO show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1883028
|
Does the compound Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1 result in a positive toxicity outcome in the ATG_PPARg_TRANS_up Attagene reporter-gene assay?
|
Yes
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1901565
|
In the ATG_M_19_TRANS_up Attagene reporter-gene assay, does the molecule CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-] show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1239921
|
Does the compound OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F result in a positive toxicity outcome in the TOX21_GR_BLA_Antagonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3553018
|
Given a compound's SMILES string, does CCCN(CCC)N=O produce a positive toxicity call in the TOX21_NFkB_BLA_agonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3767172
|
Is Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1, given as a SMILES string, classified as toxic in the BSK_CASM3C_MCSF_up BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2799181
|
Is CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl, given as a SMILES string, classified as toxic in the TOX21_NFkB_BLA_agonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3920831
|
Given a compound's SMILES string, does COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12 produce a positive toxicity call in the TOX21_HSE_BLA_agonist_ch2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
814379
|
In the ATG_TCF_b_cat_CIS_dn Attagene reporter-gene assay, does the molecule N#CCc1ccc(Cl)cc1 show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3930543
|
Does the compound COc1ccc2[nH]cc(CCNC(C)=O)c2c1 result in a positive toxicity outcome in the TOX21_ERa_BLA_Antagonist_ch1 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3522408
|
Does the compound CO[Si](C)(C)OC result in a positive toxicity outcome in the ATG_CRE_CIS_up Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4149627
|
Does the compound CNC(=S)[S-].O.O.O.[Na+] result in a positive toxicity outcome in the BSK_SAg_IL8_down BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1712288
|
Given a candidate compound's SMILES string, is the compound O=S(=O)([O-])c1ccc2cc(O)c(S(=O)(=O)[O-])cc2c1.[Na+].[Na+] toxic in the ATG_M_32_TRANS_dn assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
439618
|
Given a candidate compound's SMILES string, is the compound Cl.Nc1ccc(Cl)cc1 toxic in the TOX21_p53_BLA_p2_ch2 assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3701352
|
Does the compound O=C(O)C(=O)O result in a positive toxicity outcome in the TOX21_VDR_BLA_antagonist_viability NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4220140
|
In the CEETOX_H295R_ESTRADIOL_up H295R steroidogenesis assay, does the molecule Cc1ccc(N)cc1N show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2403219
|
Given a candidate compound's SMILES string, is the compound O=c1[nH]cnc2c1ncn2[C@H]1CC[C@@H](CO)O1 toxic in the BSK_SAg_CD40_down assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4867753
|
Is C#CC(C)(O)CC(C)C, given as a SMILES string, classified as toxic in the TOX21_FXR_BLA_antagonist_ratio NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
176115
|
Given a candidate compound's SMILES string, is the compound CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C toxic in the OT_ER_ERbERb_1440 assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
550917
|
Is CC=Cc1ccc(OCC)c(O)c1, given as a SMILES string, classified as toxic in the BSK_LPS_CD40_down BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3568395
|
Does the compound ClC1=C(Cl)[C@]2(Cl)[C@H]3[C@H]([C@H]4C=C[C@H]3C4)[C@@]1(Cl)C2(Cl)Cl result in a positive toxicity outcome in the BSK_BE3C_SRB_down BioSeek primary-cell biomarker panel?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5352955
|
Given a candidate compound's SMILES string, is the compound Cl[Au](Cl)Cl toxic in the ATG_HSE_CIS_up assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2910717
|
Is c1coc(CNc2[nH]cnc3ncnc2-3)c1, given as a SMILES string, classified as toxic in the ATG_NRF1_CIS_up Attagene reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
4231734
|
In the ATG_PPARd_TRANS_up Attagene reporter-gene assay, does the molecule CCCCCC(C)O show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2926072
|
Given a compound's SMILES string, does CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C produce a positive toxicity call in the TOX21_p53_BLA_p1_ch2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5316218
|
Is O=S(=O)([O-])OOS(=O)(=O)[O-].[NH4+].[NH4+], given as a SMILES string, classified as toxic in the TOX21_GR_BLA_Agonist_ch1 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
307038
|
Given a candidate compound's SMILES string, is the compound CCCCOCCOCCOCCO toxic in the TOX21_p53_BLA_p2_viability assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
929949
|
Given a compound's SMILES string, does O=C(O)c1cccc(C(=O)O)c1C(=O)O produce a positive toxicity call in the TOX21_p53_BLA_p2_ch2 NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3220175
|
Given a compound's SMILES string, does CN(C)CCN(C)CCO produce a positive toxicity call in the TOX21_AutoFluor_HEK293_Media_blue NIH/EPA Tox21 reporter-gene assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
2828773
|
In the TOX21_AutoFluor_HEPG2_Cell_blue NIH/EPA Tox21 reporter-gene assay, does the molecule N#CC(C#N)=Cc1cc(O)c(O)c(O)c1 show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1328189
|
Given a candidate compound's SMILES string, is the compound O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O toxic in the TOX21_p53_BLA_p5_ratio assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
1703283
|
In the TOX21_PPARg_BLA_Agonist_ratio NIH/EPA Tox21 reporter-gene assay, does the molecule Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12 show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
3571971
|
Given a candidate compound's SMILES string, is the compound C1=Cc2cccc3cccc1c23 toxic in the ATG_VDRE_CIS_up assay?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
5419236
|
In the BSK_CASM3C_LDLR_up BioSeek primary-cell biomarker panel, does the molecule CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(C(=O)OCC)C1 show toxic activity?
|
No
|
single_pred_Tox_ToxCast
|
single_pred_Tox
|
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