Sebasdi/toxcast_v2 · Datasets at Hugging Face

id stringlengths 2 7	problem stringlengths 95 460	solution stringclasses 2 values	problem_type stringclasses 1 value	group stringclasses 1 value
4975162	In the BSK_hDFCGF_CollagenIII_down BioSeek primary-cell biomarker panel, does the molecule COc1ccc(C(=O)/C(Br)=C\C(=O)[O-])cc1.[Na+] show toxic activity?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
130577	Given a compound's SMILES string, does CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O produce a positive toxicity call in the TOX21_GR_BLA_Agonist_ratio NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
2613607	In the OT_AR_ARELUC_AG_1440 OregonTox receptor–co-activator assay, does the molecule C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] show toxic activity?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
4460526	Given a candidate compound's SMILES string, is the compound CCCCCCCCCCCCCCCC[N+](C)(C)CC.[Br-] toxic in the BSK_BE3C_TGFb1_down assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3431705	Given a candidate compound's SMILES string, is the compound CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2 toxic in the TOX21_ERa_LUC_BG1_Antagonist assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3168096	In the ATG_EGR_CIS_up Attagene reporter-gene assay, does the molecule CNC(=O)Oc1cc(C)c(SC)c(C)c1 show toxic activity?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3849256	In the ATG_HIF1a_CIS_up Attagene reporter-gene assay, does the molecule C=CC(N)=O show toxic activity?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
1702620	Given a candidate compound's SMILES string, is the compound CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 toxic in the ATG_SREBP_CIS_up assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3686388	Is CCCCCCCCCC(=O)OCC, given as a SMILES string, classified as toxic in the BSK_3C_Vis_down BioSeek primary-cell biomarker panel?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
4458079	In the NVS_ENZ_hTrkA Novascreen enzyme-inhibition assay, does the molecule O=C(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 show toxic activity?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3549461	Given a compound's SMILES string, does c1ccc(CCCc2ccncc2)cc1 produce a positive toxicity call in the ATG_AP_2_CIS_dn Attagene reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
4014918	In the ATG_PPARa_TRANS_up Attagene reporter-gene assay, does the molecule CCCCC/C=C\C/C=C\CCCCCCCC(=O)O show toxic activity?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3521134	Does the compound CCCCNC(=O)OCC#CI result in a positive toxicity outcome in the TOX21_p53_BLA_p3_ch2 NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
2080952	In the TOX21_ESRE_BLA_ratio NIH/EPA Tox21 reporter-gene assay, does the molecule Nc1nc(N)c(N)c(N)n1.O=S(=O)(O)O show toxic activity?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3268776	Given a compound's SMILES string, does CC(C)Cc1ccc(C(C)C(=O)O)cc1 produce a positive toxicity call in the BSK_hDFCGF_CollagenIII_down BioSeek primary-cell biomarker panel?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
4684428	Given a compound's SMILES string, does CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1.[Na+] produce a positive toxicity call in the ATG_TAL_CIS_up Attagene reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
4802394	Is CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Cl-], given as a SMILES string, classified as toxic in the NVS_IC_rCaBTZCHL Novascreen ion-channel binding assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
1163929	Does the compound Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2 result in a positive toxicity outcome in the TOX21_ARE_BLA_Agonist_ch1 NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
5210469	Does the compound CNC(=O)Oc1cc(C)c(SC)c(C)c1 result in a positive toxicity outcome in the ATG_Ets_CIS_dn Attagene reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
4347045	Given a candidate compound's SMILES string, is the compound C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 toxic in the TOX21_p53_BLA_p1_ch2 assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
2923978	In the BSK_CASM3C_SAA_down BioSeek primary-cell biomarker panel, does the molecule COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)sc2CCC2CCCCC2)c(OC)cc1Cl.O=C(O)C(F)(F)F show toxic activity?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3407459	Does the compound CCCCCCCCCCCC[N+](C)(C)C.[Cl-] result in a positive toxicity outcome in the NVS_GPCR_hM3 Novascreen GPCR binding assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
4771233	Is C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12, given as a SMILES string, classified as toxic in the TOX21_ERa_BLA_Agonist_ratio NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3773835	Given a compound's SMILES string, does CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C produce a positive toxicity call in the APR_HepG2_p53Act_24h_up APR high-content imaging assay (HepG2 cells)?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3114998	Given a compound's SMILES string, does CCCCCCCCC(CCCCCC)C(=O)O produce a positive toxicity call in the TOX21_PPARg_BLA_antagonist_ratio NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3052842	Is CCCCCCCCCCCC(=O)NCCCN(C)C, given as a SMILES string, classified as toxic in the TOX21_GR_BLA_Antagonist_ch2 NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
804534	In the TOX21_TR_LUC_GH3_Antagonist NIH/EPA Tox21 reporter-gene assay, does the molecule N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N show toxic activity?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
253538	Given a compound's SMILES string, does Cc1ccc2nc3sc(=O)sc3nc2c1 produce a positive toxicity call in the ATG_CAR_TRANS_up Attagene reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
1199963	In the TOX21_ESRE_BLA_viability NIH/EPA Tox21 reporter-gene assay, does the molecule CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-] show toxic activity?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
4264442	Given a candidate compound's SMILES string, is the compound CCCCC/C=C\C=C\C(=O)OCC toxic in the TOX21_p53_BLA_p5_viability assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
1688860	In the OT_ERa_EREGFP_0480 OregonTox receptor–co-activator assay, does the molecule [O-][n+]1ccccc1S[Zn]Sc1cccc[n+]1[O-] show toxic activity?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
1574191	Given a compound's SMILES string, does O=[N+]([O-])C=Cc1ccccc1 produce a positive toxicity call in the BSK_3C_Eselectin_down BioSeek primary-cell biomarker panel?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
1108306	In the BSK_3C_Eselectin_down BioSeek primary-cell biomarker panel, does the molecule OC(Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1 show toxic activity?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
2395178	Given a compound's SMILES string, does Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1 produce a positive toxicity call in the BSK_SAg_Eselectin_down BioSeek primary-cell biomarker panel?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
5464510	Given a compound's SMILES string, does CC(C)(C)OOC(=O)c1ccccc1 produce a positive toxicity call in the APR_HepG2_MitoMass_24h_dn APR high-content imaging assay (HepG2 cells)?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
5040528	Given a candidate compound's SMILES string, is the compound CC(C)(C)C(=O)C=Cc1ccc(Cl)cc1 toxic in the TOX21_Aromatase_Inhibition assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
916309	Is O=[N+]([O-])C(Br)(CO)CO, given as a SMILES string, classified as toxic in the BSK_KF3CT_ICAM1_down BioSeek primary-cell biomarker panel?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3969893	Given a compound's SMILES string, does Oc1cc(Cl)c(Cl)cc1Cl produce a positive toxicity call in the BSK_4H_VEGFRII_down BioSeek primary-cell biomarker panel?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
511044	Given a candidate compound's SMILES string, is the compound CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl toxic in the ATG_VDRE_CIS_up assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
2188624	In the BSK_SAg_CD69_down BioSeek primary-cell biomarker panel, does the molecule CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1 show toxic activity?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
1492787	Is CCOP(=S)(OCC)SCSP(=S)(OCC)OCC, given as a SMILES string, classified as toxic in the TOX21_ERa_LUC_BG1_Agonist NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
4580166	Given a compound's SMILES string, does Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl produce a positive toxicity call in the TOX21_p53_BLA_p3_ch2 NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
1931399	Is O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21, given as a SMILES string, classified as toxic in the ATG_FXR_TRANS_up Attagene reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
1098158	Given a candidate compound's SMILES string, is the compound CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1 toxic in the APR_HepG2_CellCycleArrest_24h_dn assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
455962	Given a candidate compound's SMILES string, is the compound CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 toxic in the TOX21_GR_BLA_Agonist_ch1 assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
5254757	Given a candidate compound's SMILES string, is the compound CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C toxic in the BSK_LPS_PGE2_down assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
2870236	Does the compound CCCCC/C=C\C=C\C(=O)OCC result in a positive toxicity outcome in the ATG_IR1_CIS_dn Attagene reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
1081391	Given a compound's SMILES string, does CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] produce a positive toxicity call in the NVS_NR_hPPARa Novascreen nuclear-receptor binding assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
1613551	Is C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O, given as a SMILES string, classified as toxic in the ATG_MRE_CIS_up Attagene reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
4500179	Is N#CSCSC#N, given as a SMILES string, classified as toxic in the TOX21_MMP_viability NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3482553	Given a compound's SMILES string, does COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC produce a positive toxicity call in the ATG_SREBP_CIS_up Attagene reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
957614	Given a candidate compound's SMILES string, is the compound CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 toxic in the TOX21_p53_BLA_p1_ratio assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
13912	Given a compound's SMILES string, does Cc1cccc(C)c1Nc1ncccc1C(=O)O produce a positive toxicity call in the TOX21_p53_BLA_p2_ratio NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3026511	Is CC(=O)O.CC(=O)O.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1, given as a SMILES string, classified as toxic in the TOX21_NFkB_BLA_agonist_ch1 NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3683506	Does the compound Oc1ccc(Cl)cc1Cc1ccccc1 result in a positive toxicity outcome in the NVS_TR_hNET Novascreen transporter binding assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
5098884	In the TOX21_PPARd_BLA_antagonist_ratio NIH/EPA Tox21 reporter-gene assay, does the molecule CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O show toxic activity?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3648944	Does the compound COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OC(C)C result in a positive toxicity outcome in the BSK_KF3CT_TIMP2_down BioSeek primary-cell biomarker panel?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3551243	Does the compound O=C(O)c1cc(O)c2c(c1)O[Bi](O)O2 result in a positive toxicity outcome in the TOX21_AR_BLA_Agonist_ch2 NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
4769711	Given a compound's SMILES string, does Nc1ccc2c3c(cccc13)-c1ccccc1-2 produce a positive toxicity call in the TOX21_NFkB_BLA_agonist_ch2 NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
2049445	Is O=C(O)c1cccc(Oc2ccccc2)c1, given as a SMILES string, classified as toxic in the NVS_GPCR_gLTB4 Novascreen GPCR binding assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
4686352	Is CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1, given as a SMILES string, classified as toxic in the BSK_hDFCGF_MIG_down BioSeek primary-cell biomarker panel?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
330826	Given a candidate compound's SMILES string, is the compound CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl toxic in the BSK_SAg_Proliferation_down assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
1828405	Does the compound CCCCNC(=O)OCC#CI result in a positive toxicity outcome in the BSK_4H_MCP1_down BioSeek primary-cell biomarker panel?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
5266764	Given a compound's SMILES string, does O=C(CCl)Nc1ccccc1 produce a positive toxicity call in the TOX21_p53_BLA_p3_ch2 NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
1022393	Given a candidate compound's SMILES string, is the compound Cl.Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1 toxic in the TOX21_NFkB_BLA_agonist_ch2 assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3484702	Does the compound CCCCCNCCCCC result in a positive toxicity outcome in the ATG_PXRE_CIS_up Attagene reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
2252430	Is CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl, given as a SMILES string, classified as toxic in the BSK_LPS_VCAM1_down BioSeek primary-cell biomarker panel?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
1186558	Given a candidate compound's SMILES string, is the compound CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1 toxic in the APR_Hepat_DNADamage_48hr_up assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
1638053	Given a compound's SMILES string, does CN(C)C(=O)NC1(c2ccccc2)CCN(CCC[C@@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1 produce a positive toxicity call in the TOX21_FXR_BLA_Antagonist_ch1 NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
2266082	Given a compound's SMILES string, does CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O produce a positive toxicity call in the ATG_Sp1_CIS_up Attagene reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
2786749	Given a candidate compound's SMILES string, is the compound CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1 toxic in the TOX21_AR_BLA_Antagonist_ratio assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
1472870	In the TOX21_p53_BLA_p4_ch1 NIH/EPA Tox21 reporter-gene assay, does the molecule CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2 show toxic activity?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
2024036	Given a candidate compound's SMILES string, is the compound CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.Cl toxic in the TOX21_AR_BLA_Agonist_ch2 assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
5456931	Given a candidate compound's SMILES string, is the compound CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 toxic in the ATG_CMV_CIS_up assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
4659799	Does the compound OB(O)O[Hg]c1ccccc1 result in a positive toxicity outcome in the TOX21_p53_BLA_p3_ch2 NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
4647816	Given a compound's SMILES string, does O=C(c1ccccc1)c1ccc(O)cc1 produce a positive toxicity call in the TOX21_FXR_BLA_antagonist_ratio NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
506331	Given a compound's SMILES string, does CC[N+](CC)(CC)Cc1ccccc1.[Cl-] produce a positive toxicity call in the BSK_CASM3C_SRB_down BioSeek primary-cell biomarker panel?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
4201980	In the BSK_hDFCGF_IL8_down BioSeek primary-cell biomarker panel, does the molecule CC(C)(C)c1ccc(O)c(C(C)(C)C)c1 show toxic activity?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3467260	In the TOX21_p53_BLA_p2_ratio NIH/EPA Tox21 reporter-gene assay, does the molecule Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1 show toxic activity?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
193330	Does the compound CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-] result in a positive toxicity outcome in the BSK_hDFCGF_EGFR_down BioSeek primary-cell biomarker panel?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
1710569	Does the compound CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-] result in a positive toxicity outcome in the TOX21_ERa_BLA_Antagonist_ch2 NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
4265739	Is C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O, given as a SMILES string, classified as toxic in the TOX21_AR_BLA_Antagonist_ratio NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
5478214	Does the compound O=C(O)c1cc(O)c(O)c(O)c1 result in a positive toxicity outcome in the TOX21_Aromatase_Inhibition NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
5455476	Given a candidate compound's SMILES string, is the compound CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-] toxic in the TOX21_FXR_BLA_antagonist_ratio assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3400887	Does the compound CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C result in a positive toxicity outcome in the NVS_NR_hGR Novascreen nuclear-receptor binding assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
1555666	Given a compound's SMILES string, does O=S(=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_PXR_TRANS_up Attagene reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
5298957	Does the compound CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1 result in a positive toxicity outcome in the BSK_hDFCGF_CollagenIII_down BioSeek primary-cell biomarker panel?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
5406543	Given a compound's SMILES string, does CCCCCCCCCCCCCCCC[N+](C)(C)CC.[Br-] produce a positive toxicity call in the TOX21_AR_BLA_Agonist_ratio NIH/EPA Tox21 reporter-gene assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
2255473	Given a compound's SMILES string, does O=C(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)C(F)(F)F produce a positive toxicity call in the NVS_GPCR_h5HT7 Novascreen GPCR binding assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
4085878	Does the compound N#CSCSc1nc2ccccc2s1 result in a positive toxicity outcome in the BSK_SAg_MIG_down BioSeek primary-cell biomarker panel?	Yes	single_pred_Tox_ToxCast	single_pred_Tox
3044198	Given a candidate compound's SMILES string, is the compound O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21 toxic in the TOX21_FXR_BLA_antagonist_ratio assay?	Yes	single_pred_Tox_ToxCast	single_pred_Tox

4975162

In the BSK_hDFCGF_CollagenIII_down BioSeek primary-cell biomarker panel, does the molecule COc1ccc(C(=O)/C(Br)=C\C(=O)[O-])cc1.[Na+] show toxic activity?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

130577

Given a compound's SMILES string, does CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O produce a positive toxicity call in the TOX21_GR_BLA_Agonist_ratio NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

2613607

In the OT_AR_ARELUC_AG_1440 OregonTox receptor–co-activator assay, does the molecule C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COP(=O)([O-])[O-].[Na+].[Na+] show toxic activity?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

4460526

Given a candidate compound's SMILES string, is the compound CCCCCCCCCCCCCCCC[N+](C)(C)CC.[Br-] toxic in the BSK_BE3C_TGFb1_down assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3431705

Given a candidate compound's SMILES string, is the compound CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2 toxic in the TOX21_ERa_LUC_BG1_Antagonist assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3168096

In the ATG_EGR_CIS_up Attagene reporter-gene assay, does the molecule CNC(=O)Oc1cc(C)c(SC)c(C)c1 show toxic activity?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3849256

In the ATG_HIF1a_CIS_up Attagene reporter-gene assay, does the molecule C=CC(N)=O show toxic activity?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

1702620

Given a candidate compound's SMILES string, is the compound CN(C)Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 toxic in the ATG_SREBP_CIS_up assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3686388

Is CCCCCCCCCC(=O)OCC, given as a SMILES string, classified as toxic in the BSK_3C_Vis_down BioSeek primary-cell biomarker panel?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

4458079

In the NVS_ENZ_hTrkA Novascreen enzyme-inhibition assay, does the molecule O=C(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 show toxic activity?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3549461

Given a compound's SMILES string, does c1ccc(CCCc2ccncc2)cc1 produce a positive toxicity call in the ATG_AP_2_CIS_dn Attagene reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

4014918

In the ATG_PPARa_TRANS_up Attagene reporter-gene assay, does the molecule CCCCC/C=C\C/C=C\CCCCCCCC(=O)O show toxic activity?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3521134

Does the compound CCCCNC(=O)OCC#CI result in a positive toxicity outcome in the TOX21_p53_BLA_p3_ch2 NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

2080952

In the TOX21_ESRE_BLA_ratio NIH/EPA Tox21 reporter-gene assay, does the molecule Nc1nc(N)c(N)c(N)n1.O=S(=O)(O)O show toxic activity?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3268776

Given a compound's SMILES string, does CC(C)Cc1ccc(C(C)C(=O)O)cc1 produce a positive toxicity call in the BSK_hDFCGF_CollagenIII_down BioSeek primary-cell biomarker panel?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

4684428

Given a compound's SMILES string, does CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)[O-])[C@H]2CC1.[Na+] produce a positive toxicity call in the ATG_TAL_CIS_up Attagene reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

4802394

Is CCCCCCCCCC[N+](C)(C)CCCCCCCCCC.[Cl-], given as a SMILES string, classified as toxic in the NVS_IC_rCaBTZCHL Novascreen ion-channel binding assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

1163929

Does the compound Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2 result in a positive toxicity outcome in the TOX21_ARE_BLA_Agonist_ch1 NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

5210469

Does the compound CNC(=O)Oc1cc(C)c(SC)c(C)c1 result in a positive toxicity outcome in the ATG_Ets_CIS_dn Attagene reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

4347045

Given a candidate compound's SMILES string, is the compound C[C@@H]1CC(=O)NN=C1c1ccc(NN=C(C#N)C#N)cc1 toxic in the TOX21_p53_BLA_p1_ch2 assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

2923978

In the BSK_CASM3C_SAA_down BioSeek primary-cell biomarker panel, does the molecule COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)sc2CCC2CCCCC2)c(OC)cc1Cl.O=C(O)C(F)(F)F show toxic activity?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3407459

Does the compound CCCCCCCCCCCC[N+](C)(C)C.[Cl-] result in a positive toxicity outcome in the NVS_GPCR_hM3 Novascreen GPCR binding assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

4771233

Is C[C@]12CCC(=O)C(O)=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12, given as a SMILES string, classified as toxic in the TOX21_ERa_BLA_Agonist_ratio NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3773835

Given a compound's SMILES string, does CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C produce a positive toxicity call in the APR_HepG2_p53Act_24h_up APR high-content imaging assay (HepG2 cells)?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3114998

Given a compound's SMILES string, does CCCCCCCCC(CCCCCC)C(=O)O produce a positive toxicity call in the TOX21_PPARg_BLA_antagonist_ratio NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3052842

Is CCCCCCCCCCCC(=O)NCCCN(C)C, given as a SMILES string, classified as toxic in the TOX21_GR_BLA_Antagonist_ch2 NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

804534

In the TOX21_TR_LUC_GH3_Antagonist NIH/EPA Tox21 reporter-gene assay, does the molecule N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N show toxic activity?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

253538

Given a compound's SMILES string, does Cc1ccc2nc3sc(=O)sc3nc2c1 produce a positive toxicity call in the ATG_CAR_TRANS_up Attagene reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

1199963

In the TOX21_ESRE_BLA_viability NIH/EPA Tox21 reporter-gene assay, does the molecule CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-] show toxic activity?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

4264442

Given a candidate compound's SMILES string, is the compound CCCCC/C=C\C=C\C(=O)OCC toxic in the TOX21_p53_BLA_p5_viability assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

1688860

In the OT_ERa_EREGFP_0480 OregonTox receptor–co-activator assay, does the molecule [O-][n+]1ccccc1S[Zn]Sc1cccc[n+]1[O-] show toxic activity?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

1574191

Given a compound's SMILES string, does O=[N+]([O-])C=Cc1ccccc1 produce a positive toxicity call in the BSK_3C_Eselectin_down BioSeek primary-cell biomarker panel?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

1108306

In the BSK_3C_Eselectin_down BioSeek primary-cell biomarker panel, does the molecule OC(Cc1ccccc1Cl)(Cn1[nH]cnc1=S)C1(Cl)CC1 show toxic activity?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

2395178

Given a compound's SMILES string, does Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1 produce a positive toxicity call in the BSK_SAg_Eselectin_down BioSeek primary-cell biomarker panel?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

5464510

Given a compound's SMILES string, does CC(C)(C)OOC(=O)c1ccccc1 produce a positive toxicity call in the APR_HepG2_MitoMass_24h_dn APR high-content imaging assay (HepG2 cells)?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

5040528

Given a candidate compound's SMILES string, is the compound CC(C)(C)C(=O)C=Cc1ccc(Cl)cc1 toxic in the TOX21_Aromatase_Inhibition assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

916309

Is O=[N+]([O-])C(Br)(CO)CO, given as a SMILES string, classified as toxic in the BSK_KF3CT_ICAM1_down BioSeek primary-cell biomarker panel?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3969893

Given a compound's SMILES string, does Oc1cc(Cl)c(Cl)cc1Cl produce a positive toxicity call in the BSK_4H_VEGFRII_down BioSeek primary-cell biomarker panel?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

511044

Given a candidate compound's SMILES string, is the compound CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl toxic in the ATG_VDRE_CIS_up assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

2188624

In the BSK_SAg_CD69_down BioSeek primary-cell biomarker panel, does the molecule CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1 show toxic activity?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

1492787

Is CCOP(=S)(OCC)SCSP(=S)(OCC)OCC, given as a SMILES string, classified as toxic in the TOX21_ERa_LUC_BG1_Agonist NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

4580166

Given a compound's SMILES string, does Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl produce a positive toxicity call in the TOX21_p53_BLA_p3_ch2 NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

1931399

Is O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21, given as a SMILES string, classified as toxic in the ATG_FXR_TRANS_up Attagene reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

1098158

Given a candidate compound's SMILES string, is the compound CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1 toxic in the APR_HepG2_CellCycleArrest_24h_dn assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

455962

Given a candidate compound's SMILES string, is the compound CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1 toxic in the TOX21_GR_BLA_Agonist_ch1 assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

5254757

Given a candidate compound's SMILES string, is the compound CO[C@@H]1[C@H](OC(=O)NC(=O)CCl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C toxic in the BSK_LPS_PGE2_down assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

2870236

Does the compound CCCCC/C=C\C=C\C(=O)OCC result in a positive toxicity outcome in the ATG_IR1_CIS_dn Attagene reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

1081391

Given a compound's SMILES string, does CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+] produce a positive toxicity call in the NVS_NR_hPPARa Novascreen nuclear-receptor binding assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

1613551

Is C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O, given as a SMILES string, classified as toxic in the ATG_MRE_CIS_up Attagene reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

4500179

Is N#CSCSC#N, given as a SMILES string, classified as toxic in the TOX21_MMP_viability NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3482553

Given a compound's SMILES string, does COC(=O)[C@H]1[C@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@H]2C[C@@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@@H]1OC produce a positive toxicity call in the ATG_SREBP_CIS_up Attagene reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

957614

Given a candidate compound's SMILES string, is the compound CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 toxic in the TOX21_p53_BLA_p1_ratio assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

13912

Given a compound's SMILES string, does Cc1cccc(C)c1Nc1ncccc1C(=O)O produce a positive toxicity call in the TOX21_p53_BLA_p2_ratio NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3026511

Is CC(=O)O.CC(=O)O.N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1, given as a SMILES string, classified as toxic in the TOX21_NFkB_BLA_agonist_ch1 NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3683506

Does the compound Oc1ccc(Cl)cc1Cc1ccccc1 result in a positive toxicity outcome in the NVS_TR_hNET Novascreen transporter binding assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

5098884

In the TOX21_PPARd_BLA_antagonist_ratio NIH/EPA Tox21 reporter-gene assay, does the molecule CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1.CS(=O)(=O)O.CS(=O)(=O)O show toxic activity?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3648944

Does the compound COC(C)(C)CCC[C@H](C)C/C=C/C(C)=C/C(=O)OC(C)C result in a positive toxicity outcome in the BSK_KF3CT_TIMP2_down BioSeek primary-cell biomarker panel?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3551243

Does the compound O=C(O)c1cc(O)c2c(c1)O[Bi](O)O2 result in a positive toxicity outcome in the TOX21_AR_BLA_Agonist_ch2 NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

4769711

Given a compound's SMILES string, does Nc1ccc2c3c(cccc13)-c1ccccc1-2 produce a positive toxicity call in the TOX21_NFkB_BLA_agonist_ch2 NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

2049445

Is O=C(O)c1cccc(Oc2ccccc2)c1, given as a SMILES string, classified as toxic in the NVS_GPCR_gLTB4 Novascreen GPCR binding assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

4686352

Is CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1, given as a SMILES string, classified as toxic in the BSK_hDFCGF_MIG_down BioSeek primary-cell biomarker panel?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

330826

Given a candidate compound's SMILES string, is the compound CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl toxic in the BSK_SAg_Proliferation_down assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

1828405

Does the compound CCCCNC(=O)OCC#CI result in a positive toxicity outcome in the BSK_4H_MCP1_down BioSeek primary-cell biomarker panel?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

5266764

Given a compound's SMILES string, does O=C(CCl)Nc1ccccc1 produce a positive toxicity call in the TOX21_p53_BLA_p3_ch2 NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

1022393

Given a candidate compound's SMILES string, is the compound Cl.Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1 toxic in the TOX21_NFkB_BLA_agonist_ch2 assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3484702

Does the compound CCCCCNCCCCC result in a positive toxicity outcome in the ATG_PXRE_CIS_up Attagene reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

2252430

Is CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1.Cl, given as a SMILES string, classified as toxic in the BSK_LPS_VCAM1_down BioSeek primary-cell biomarker panel?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

1186558

Given a candidate compound's SMILES string, is the compound CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1 toxic in the APR_Hepat_DNADamage_48hr_up assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

1638053

Given a compound's SMILES string, does CN(C)C(=O)NC1(c2ccccc2)CCN(CCC[C@@]2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1 produce a positive toxicity call in the TOX21_FXR_BLA_Antagonist_ch1 NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

2266082

Given a compound's SMILES string, does CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O produce a positive toxicity call in the ATG_Sp1_CIS_up Attagene reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

2786749

Given a candidate compound's SMILES string, is the compound CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1 toxic in the TOX21_AR_BLA_Antagonist_ratio assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

1472870

In the TOX21_p53_BLA_p4_ch1 NIH/EPA Tox21 reporter-gene assay, does the molecule CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2 show toxic activity?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

2024036

Given a candidate compound's SMILES string, is the compound CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.Cl toxic in the TOX21_AR_BLA_Agonist_ch2 assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

5456931

Given a candidate compound's SMILES string, is the compound CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1 toxic in the ATG_CMV_CIS_up assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

4659799

Does the compound OB(O)O[Hg]c1ccccc1 result in a positive toxicity outcome in the TOX21_p53_BLA_p3_ch2 NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

4647816

Given a compound's SMILES string, does O=C(c1ccccc1)c1ccc(O)cc1 produce a positive toxicity call in the TOX21_FXR_BLA_antagonist_ratio NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

506331

Given a compound's SMILES string, does CC[N+](CC)(CC)Cc1ccccc1.[Cl-] produce a positive toxicity call in the BSK_CASM3C_SRB_down BioSeek primary-cell biomarker panel?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

4201980

In the BSK_hDFCGF_IL8_down BioSeek primary-cell biomarker panel, does the molecule CC(C)(C)c1ccc(O)c(C(C)(C)C)c1 show toxic activity?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3467260

In the TOX21_p53_BLA_p2_ratio NIH/EPA Tox21 reporter-gene assay, does the molecule Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1 show toxic activity?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

193330

Does the compound CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-] result in a positive toxicity outcome in the BSK_hDFCGF_EGFR_down BioSeek primary-cell biomarker panel?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

1710569

Does the compound CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-] result in a positive toxicity outcome in the TOX21_ERa_BLA_Antagonist_ch2 NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

4265739

Is C[C@]12CC[C@H]3C(=CCc4cc(O)ccc43)[C@@H]1CCC2=O, given as a SMILES string, classified as toxic in the TOX21_AR_BLA_Antagonist_ratio NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

5478214

Does the compound O=C(O)c1cc(O)c(O)c(O)c1 result in a positive toxicity outcome in the TOX21_Aromatase_Inhibition NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

5455476

Given a candidate compound's SMILES string, is the compound CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21.[I-] toxic in the TOX21_FXR_BLA_antagonist_ratio assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3400887

Does the compound CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C result in a positive toxicity outcome in the NVS_NR_hGR Novascreen nuclear-receptor binding assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

1555666

Given a compound's SMILES string, does O=S(=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_PXR_TRANS_up Attagene reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

5298957

Does the compound CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1 result in a positive toxicity outcome in the BSK_hDFCGF_CollagenIII_down BioSeek primary-cell biomarker panel?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

5406543

Given a compound's SMILES string, does CCCCCCCCCCCCCCCC[N+](C)(C)CC.[Br-] produce a positive toxicity call in the TOX21_AR_BLA_Agonist_ratio NIH/EPA Tox21 reporter-gene assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

2255473

Given a compound's SMILES string, does O=C(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)C(F)(F)F produce a positive toxicity call in the NVS_GPCR_h5HT7 Novascreen GPCR binding assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

4085878

Does the compound N#CSCSc1nc2ccccc2s1 result in a positive toxicity outcome in the BSK_SAg_MIG_down BioSeek primary-cell biomarker panel?

Yes

single_pred_Tox_ToxCast

single_pred_Tox

3044198

Given a candidate compound's SMILES string, is the compound O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21 toxic in the TOX21_FXR_BLA_antagonist_ratio assay?

Yes

single_pred_Tox_ToxCast

single_pred_Tox