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August 14, 2025 07:34
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| molecule name | molecule_chembl_id | smiles | DNT | |
|---|---|---|---|---|
| 2-Methoxyethanol | CHEMBL444144 | COCCO | Positive | |
| 3,3'-Iminobispropanenitrile | N#CCCNCCC#N | Positive | ||
| 5-Fluorouracil | CHEMBL185 | Fc1c[nH]c(=O)[nH]c1=O | Positive | |
| Acrylamide | CHEMBL348107 | NC(=O)C=C | Positive | |
| Aldicarb | CHEMBL3182309 | CNC(=O)ON=CC(SC)(C)C | Positive | |
| Captan | CHEMBL388676 | ClC(SN1C(=O)C2C(C1=O)CC=CC2)(Cl)Cl | Positive | |
| Carbaryl | CHEMBL46917 | CNC(=O)Oc1cccc2c1cccc2 | Positive | |
| Chlorpyrifos | CHEMBL463210 | CCOP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OCC | Positive | |
| Colchicine | CHEMBL107 | COc1c(OC)cc2c(c1OC)c1ccc(c(=O)cc1C(CC2)NC(=O)C)OC | Positive | |
| Deltamethrin | CHEMBL1593566 | N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Br)Br | Positive | |
| Di(2-ethylhexyl) phthalate | CHEMBL1242017 | CCCCC(COC(=O)c1ccccc1C(=O)OCC(CCCC)CC)CC | Positive | |
| DDT | CHEMBL416898 | ClC(C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)(Cl)Cl | Positive | |
| Dieldrin | CHEMBL1873703 | ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C1C2O1)(Cl)Cl)Cl | Positive | |
| Diethylstilbestrol | CHEMBL411 | CCC(=C(c1ccc(cc1)O)CC)c1ccc(cc1)O | Positive | |
| Heptachlor | CHEMBL194400 | ClC1C=CC2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl | Positive | |
| Hexachlorophene | CHEMBL496 | Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl | Positive | |
| Hydroxyurea | CHEMBL467 | NC(=O)NO | Positive | |
| Lindane | CHEMBL15891 | ClC1C(Cl)C(Cl)C(C(C1Cl)Cl)Cl | Positive | |
| n-Hexane | CHEMBL15939 | CCCCCC | Positive | |
| Permethrin | CHEMBL1525 | ClC(=CC1C(C1(C)C)C(=O)OCc1cccc(c1)Oc1ccccc1)Cl | Positive | |
| Rotenone | CHEMBL429023 | COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C | Positive | |
| Tebuconazole | CHEMBL487186 | Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O | Positive | |
| Tetraethylthiuram disulfide | CHEMBL964 | CCN(C(=S)SSC(=S)N(CC)CC)CC | Positive | |
| Thalidomide | CHEMBL468 | O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)cccc2 | Positive | |
| Toluene | CHEMBL9113 | Cc1ccccc1 | Positive | |
| Valinomycin | CHEMBL223643 | CC1OC(=O)C(NC(=O)C(NC(=O)C(OC(=O)C(C)OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(OC(=O)C(NC(=O)C(OC(=O)C(NC1=O)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C | Positive | |
| Acetaminophen | CHEMBL112 | CC(=O)Nc1ccc(cc1)O | Negative | |
| Ampicillin | CHEMBL174 | NC(c1ccccc1)C(=O)NC1C(=O)N2C1SC(C2C(=O)O)(C)C | Negative | |
| Aspirin | CHEMBL25 | CC(=O)Oc1ccccc1C(=O)O | Negative | |
| Buspirone | CHEMBL49 | O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1 | Negative | |
| Chloramben | CHEMBL446021 | Clc1cc(N)c(c(c1)C(=O)O)Cl | Negative | |
| Cotinine | CHEMBL578211 | O=C1CCC(N1C)c1cccnc1 | Negative | |
| Erythromycin | CHEMBL532 | CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(=O)C(C(C1(C)O)O)C)C)(C)O | Negative | |
| Famotidine | CHEMBL902 | NC(=Nc1scc(n1)CSCCC(=NS(=O)(=O)N)N)N | Negative | |
| Fluconazole | CHEMBL106 | Fc1ccc(c(c1)F)C(Cn1cncn1)(Cn1cncn1)O | Negative | |
| Folic acid | CHEMBL1622 | OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCc1cnc2c(n1)c(=O)nc([nH]2)N | Negative | |
| Phenol | CHEMBL14060 | Oc1ccccc1 | Negative | |
| Sulfisoxazole | CHEMBL453 | Nc1ccc(cc1)S(=O)(=O)Nc1onc(c1C)C | Negative | |
| Tetracycline | CHEMBL1440 | CN(C1C(=O)C(=C(C2(C1CC1C(=C(O)c3c(C1(C)O)cccc3O)C2=O)O)O)C(=O)N)C | Negative | |
| Dinotefuran | CHEMBL2228155 | CN=C(N[N+](=O)[O-])NCC1COCC1 | Negative | |
| Glycerol | CHEMBL692 | OCC(CO)O | Negative | |
| Ibuprofen | CHEMBL521 | CC(Cc1ccc(cc1)C(C(=O)O)C)C | Negative | |
| Isoniazid | CHEMBL64 | NNC(=O)c1ccncc1 | Negative | |
| L-Ascorbic acid | CHEMBL196 | OCC(C1OC(=O)C(=C1O)O)O | Negative | |
| Metformin | CHEMBL1431 | CN(C(=N)N=C(N)N)C | Negative | |
| Omeprazole | CHEMBL1503 | COc1ccc2c(c1)[nH]c(n2)S(=O)Cc1ncc(c(c1C)OC)C | Negative | |
| Saccharin | CHEMBL310671 | O=C1NS(=O)(=O)c2c1cccc2 | Negative | |
| Anthracene | CHEMBL333179 | c1ccc2c(c1)cc1c(c2)cccc1 | Negative | |
| Metoclopramide | CHEMBL86 | CCN(CCNC(=O)c1cc(Cl)c(cc1OC)N)CC | Negative | |
| Amitriptyline | CHEMBL629 | CN(CCC=C1c2ccccc2CCc2c1cccc2)C | Negative | |
| Metoprolol | CHEMBL13 | COCCc1ccc(cc1)OCC(CNC(C)C)O | Negative | |
| Sumatriptan | CHEMBL128 | CNS(=O)(=O)Cc1ccc2c(c1)c(CCN(C)C)c[nH]2 | Negative | |
| Amoxicillin | CHEMBL1082 | O=C(C(c1ccc(cc1)O)N)NC1C(=O)N2C1SC(C2C(=O)O)(C)C | Negative | |
| Diphenhydramine | CHEMBL657 | CN(CCOC(c1ccccc1)c1ccccc1)C | Negative | |
| Pomalidomide | CHEMBL43452 | O=C1CCC(C(=O)N1)N1C(=O)c2c(C1=O)c(N)ccc2 | Negative | |
| Warfarin | CHEMBL1464 | CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccccc1 | Negative | |
| Captopril | CHEMBL1560 | SCC(C(=O)N1CCCC1C(=O)O)C | Negative | |
| Dabigatran | CHEMBL48361 | OC(=O)CCN(C(=O)c1ccc2c(c1)nc(n2C)CNc1ccc(cc1)C(=N)N)c1ccccn1 | Negative | |
| N,N-Dimethylformamide | CHEMBL268291 | O=CN(C)C | Negative | |
| Dimethyl sulfoxide | CHEMBL504 | CS(=O)C | Negative | |
| D-Glucitol | CHEMBL1682 | OCC(C(C(C(CO)O)O)O)O | Negative | |
| Lactose | CHEMBL417016 | OCC1OC(O)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O | Negative | |
| Glucosamine | CHEMBL234432 | OCC1OC(O)C(C(C1O)O)N | Negative | |
| Diethylene glycol | CHEMBL1235226 | OCCOCCO | Negative | |
| (+/-)-Deprenyl | CHEMBL8663 | CC(N(CC#C)C)Cc1ccccc1 | Negative | |
| Trolox | CHEMBL153 | Cc1c2OC(C)(CCc2c(c(c1C)O)C)C(=O)O | Negative | |
| Z-VAD (OMe)-FMK | CHEMBL1213366 | COC(=O)CC(C(=O)CF)NC(=O)C(NC(=O)C(C(C)C)NC(=O)OCc1ccccc1)C | Negative | |
| Furosemide | CHEMBL35 | OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N | Negative | |
| (+/-)-Verapamil | CHEMBL6966 | COc1ccc(cc1OC)CCN(CCCC(c1ccc(c(c1)OC)OC)(C(C)C)C#N)C | Negative | |
| Levetiracetam | CHEMBL1286 | CCC(N1CCCC1=O)C(=O)N | Negative | |
| Quetiapine | CHEMBL716 | OCCOCCN1CCN(CC1)C1=Nc2ccccc2Sc2c1cccc2 | Negative | |
| Atropine | CHEMBL517712 | OCC(c1ccccc1)C(=O)OC1CC2CCC(C1)N2C | Negative | |
| Ursodeoxycholic acid | CHEMBL1551 | OC1CCC2(C(C1)CC(C1C2CCC2(C1CCC2C(CCC(=O)O)C)C)O)C | Negative | |
| Tiotropium | CHEMBL1900528 | O=C(C(c1cccs1)(c1cccs1)O)OC1CC2C3C(C(C1)[N+]2(C)C)O3 | Negative | |
| Mifepristone | CHEMBL1276308 | CC#CC1(O)CCC2C1(C)CC(c1ccc(cc1)N(C)C)C1=C3CCC(=O)C=C3CCC21 | Negative | |
| Testosterone | CHEMBL386630 | O=C1CCC2(C(=C1)CCC1C2CCC2(C1CCC2O)C)C | Negative | |
| Chlorpromazine | CHEMBL71 | CN(CCCN1c2ccccc2Sc2c1cc(Cl)cc2)C | Positive | |
| Cocaine | CHEMBL370805 | COC(=O)C1C(CC2N(C1CC2)C)OC(=O)c1ccccc1 | Positive | |
| Dexamethasone | CHEMBL384467 | OCC(=O)C1(O)C(C)CC2C1(C)CC(O)C1(C2CCC2=CC(=O)C=CC12C)F | Positive | |
| 5,5-Diphenylhydantoin | CHEMBL16 | O=C1NC(=O)NC1(c1ccccc1)c1ccccc1 | Positive | |
| L-Domoic acid | CHEMBL1232313 | OC(=O)CC1C(CNC1C(=O)O)C(=CC=CC(C(=O)O)C)C | Positive | |
| Ethanol | CHEMBL545 | CCO | Positive | |
| Haloperidol | CHEMBL54 | Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)(O)c1ccc(cc1)Cl | Positive | |
| 3,6-Diacetylmorphine | CHEMBL459324 | CC(=O)OC1C=CC2C34C1Oc1c4c(CC2N(CC3)C)ccc1OC(=O)C | Positive | |
| Ketamine | CHEMBL742 | CNC1(CCCCC1=O)c1ccccc1Cl | Positive | |
| Methylazoxymethanol (MAM) | [O-][N+](=NCO)C | Positive | ||
| 3,4-Methylenedioxymethamphetamine (MDMA) | CHEMBL43048 | CNC(Cc1ccc2c(c1)OCO2)C | Positive | |
| Methanol | CHEMBL14688 | CO | Positive | |
| 1-Methyl-4-phenyl-1,2,3,6-tetrahydropyridine (MPTP) | CHEMBL24172 | CN1CCC(=CC1)c1ccccc1 | Positive | |
| (-)-Nicotine | CHEMBL3 | CN1CCCC1c1cccnc1 | Positive | |
| Paraquat | CHEMBL74469 | C[n+]1ccc(cc1)c1cc[n+](cc1)C | Positive | |
| 3,3',4,4',5,5'-Hexachlorobiphenyl | CHEMBL14658 | Clc1cc(cc(c1Cl)Cl)c1cc(Cl)c(c(c1)Cl)Cl | Positive | |
| Perfluorooctanoate | OC(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F | Positive | ||
| Perfluorooctanesulfonic acid | CHEMBL1876554 | FC(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)F | Positive | |
| Terbutaline | CHEMBL1760 | OC(c1cc(O)cc(c1)O)CNC(C)(C)C | Positive | |
| Retinoic acid | CHEMBL38 | CC(=CC=CC(=CC(=O)O)C)C=CC1=C(C)CCCC1(C)C | Positive | |
| Valproic acid | CHEMBL109 | CCCC(C(=O)O)CCC | Positive | |
| Halothane | CHEMBL931 | ClC(C(F)(F)F)Br | Positive | |
| Methadone | CHEMBL651 | CCC(=O)C(c1ccccc1)(c1ccccc1)CC(N(C)C)C | Positive | |
| Primidone | CHEMBL856 | CCC1(C(=O)NCNC1=O)c1ccccc1 | Positive | |
| Bifenthrin | CHEMBL2227975 | O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1cccc(c1C)c1ccccc1 | Positive | |
| Carbofuran | CHEMBL416081 | CNC(=O)Oc1cccc2c1OC(C2)(C)C | Positive | |
| Coumaphos | CHEMBL251680 | CCOP(=S)(Oc1ccc2c(c1)oc(=O)c(c2C)Cl)OCC | Positive | |
| Cyclophosphamide | CHEMBL88 | ClCCN(P1(=O)NCCCO1)CCCl | Positive | |
| Diazinon | CHEMBL388560 | CCOP(=S)(Oc1cc(C)nc(n1)C(C)C)OCC | Positive | |
| Dimethoate | CHEMBL1569524 | CNC(=O)CSP(=S)(OC)OC | Positive | |
| Endosulfan | CHEMBL194399 | O=S1OCC2C(CO1)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl | Positive | |
| Hexachlorobenzene | CHEMBL228514 | Clc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl | Positive | |
| Kepone | CHEMBL462576 | O=C1C2(Cl)C3(C4(C1(Cl)C1(C2(C3(Cl)C(C41Cl)(Cl)Cl)Cl)Cl)Cl)Cl | Positive | |
| Methimazole | CHEMBL1515 | Cn1cc[nH]c1=S | Positive | |
| Methyl parathion | CHEMBL346516 | COP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OC | Positive | |
| Parathion | CHEMBL261919 | CCOP(=S)(Oc1ccc(cc1)[N+](=O)[O-])OCC | Positive | |
| Retinol acetate | CHEMBL486193 | CC(=O)OCC=C(C=CC=C(C=CC1=C(C)CCCC1(C)C)C)C | Positive | |
| Styrene | CHEMBL285235 | C=Cc1ccccc1 | Positive | |
| Thiram | CHEMBL120563 | CN(C(=S)SSC(=S)N(C)C)C | Positive | |
| Trichlorfon | CHEMBL167150 | COP(=O)(C(C(Cl)(Cl)Cl)O)OC | Positive | |
| Terbufos | CHEMBL1406292 | CCOP(=S)(SCSC(C)(C)C)OCC | Positive | |
| Dextroamphetamine | CHEMBL612 | CC(Cc1ccccc1)N | Positive | |
| Acephate | CHEMBL2133249 | COP(=O)(NC(=O)C)SC | Positive | |
| Cypermethrin | CHEMBL373204 | N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(Cl)Cl | Positive | |
| Fenpropathrin | CHEMBL522994 | N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)(C)C | Positive | |
| EPTC (S-Ethyl dipropylthiocarbamate) | CHEMBL1371350 | CCCN(C(=O)SCC)CCC | Positive | |
| Fenamiphos | CHEMBL1313005 | CCOP(=O)(Oc1ccc(c(c1)C)SC)NC(C)C | Positive | |
| Methamidophos | CHEMBL504888 | COP(=O)(SC)N | Positive | |
| Molinate | CHEMBL1865916 | CCSC(=O)N1CCCCCC1 | Positive | |
| Naled | CHEMBL1887067 | COP(=O)(OC(C(Br)(Cl)Cl)Br)OC | Positive | |
| Tri-allate | CHEMBL1884767 | CC(N(C(=O)SCC(=C(Cl)Cl)Cl)C(C)C)C | Positive | |
| Clodinafop-propargyl | CHEMBL1898102 | C#CCOC(=O)C(Oc1ccc(cc1)Oc1ncc(cc1F)Cl)C | Positive | |
| Cymoxanil | CHEMBL59983 | CCNC(=O)NC(=O)C(=NOC)C#N | Positive | |
| Fenarimol | CHEMBL28971 | Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O | Positive | |
| Imidacloprid | CHEMBL406819 | [O-][N+](=O)N=C1NCCN1Cc1ccc(nc1)Cl | Positive | |
| Phorate | CHEMBL510014 | CCSCSP(=S)(OCC)OCC | Positive | |
| Profenofos | CHEMBL2138242 | CCCSP(=O)(Oc1ccc(cc1Cl)Br)OCC | Positive | |
| Chlorfenapyr | CHEMBL1869551 | CCOCn1c(c2ccc(cc2)Cl)c(c(c1C(F)(F)F)Br)C#N | Positive | |
| Fluazinam | CHEMBL1878267 | Clc1cc(cnc1Nc1c(cc(c(c1[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F | Positive | |
| Flufenacet | CHEMBL1886718 | Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C | Positive | |
| Etofenprox | CHEMBL2105573 | CCOc1ccc(cc1)C(COCc1cccc(c1)Oc1ccccc1)(C)C | Positive | |
| Ethoprop | CHEMBL1894994 | CCCSP(=O)(SCCC)OCC | Positive | |
| Pymetrozine | CHEMBL1906026 | CC1=NNC(=O)N(C1)N=Cc1cccnc1 | Positive | |
| Sulfentrazone | CHEMBL1884669 | Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C | Positive | |
| 5-Bromo-2'-deoxyuridine | CHEMBL222280 | OCC1OC(CC1O)n1cc(Br)c(=O)[nH]c1=O | Positive | |
| Acetamiprid | CHEMBL3185634 | N#CN=C(N(Cc1ccc(nc1)Cl)C)C | Positive | |
| Amicarbazone | CC(c1nn(c(=O)n1N)C(=O)NC(C)(C)C)C | Positive | ||
| Boscalid | CHEMBL1076544 | Clc1ccc(cc1)c1ccccc1NC(=O)c1cccnc1Cl | Positive | |
| Clothianidin | CHEMBL259727 | [O-][N+](=O)N=C(NC)NCc1cnc(s1)Cl | Positive | |
| Topramezone | CHEMBL3145388 | Cc1c(ccc(c1C1=NOCC1)S(=O)(=O)C)C(=O)c1c[nH]n(c1=O)C | Positive | |
| Spirodiclofen | CHEMBL2227839 | CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1ccc(cc1Cl)Cl)(C)C | Positive | |
| Thiacloprid | CHEMBL451432 | N#CN=C1SCCN1Cc1ccc(nc1)Cl | Positive | |
| Thiamethoxam | CHEMBL3186997 | [O-][N+](=O)N=C1N(Cc2cnc(s2)Cl)COCN1C | Positive | |
| Cyfluthrin | CHEMBL2104608 | N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(Cl)Cl | Positive | |
| Prothioconazole-desthio | CHEMBL2288018 | Clc1ccccc1CC(C1(Cl)CC1)(Cn1cncn1)O | Positive | |
| Pyrasulfotole | O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1c(C)[nH]n(c1=O)C | Positive | ||
| Lidocaine | CHEMBL79 | CCN(CC(=O)Nc1c(C)cccc1C)CC | Positive | |
| Chlordiazepoxide | CHEMBL451 | CN=C1CN(O)C(=c2c(=N1)ccc(c2)Cl)c1ccccc1 | Positive | |
| Tembotrione | CHEMBL2272077 | O=C1CCCC(=O)C1C(=O)c1ccc(c(c1Cl)COCC(F)(F)F)S(=O)(=O)C | Positive | |
| N-Methylneodecanamide | CCCCCC(C(=O)NC)(CC)C | Positive | ||
| Technical chlordane | CHEMBL196537 | ClC1CC2C(C1Cl)C1(C(C2(Cl)C(=C1Cl)Cl)(Cl)Cl)Cl | Positive | |
| 2-Ethylhexanoic acid | CHEMBL1162485 | CCCCC(C(=O)O)CC | Negative | |
| 4-Nitroaniline | CHEMBL14282 | Nc1ccc(cc1)[N+](=O)[O-] | Positive | |
| Ethylbenzene | CHEMBL371561 | CCc1ccccc1 | Negative | |
| Benzonitrile | CHEMBL15819 | N#Cc1ccccc1 | Positive | |
| Benzyl alcohol | CHEMBL720 | OCc1ccccc1 | Positive | |
| Phenylhydrazine | CHEMBL456807 | NNc1ccccc1 | Positive | |
| Heptachlor epoxide | CHEMBL1903207 | ClC1C2OC2C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl | Positive | |
| Dialifor | CHEMBL1901826 | ClCC(N1C(=O)c2c(C1=O)cccc2)SP(=S)(OCC)OCC | Positive | |
| Caprolactam (Azepan-2-one) | CHEMBL276218 | O=C1CCCCCN1 | Positive | |
| 1,4-Benzenediamine (4-Aminoaniline) | CHEMBL403741 | Nc1ccc(cc1)N | Positive | |
| 1,2-Dibromoethane | CHEMBL452370 | BrCCBr | Positive | |
| 1-Bromopropane | CHEMBL1230095 | CCCBr | Positive | |
| 1,3-Butadiene | CHEMBL537970 | C=CC=C | Positive | |
| Carbendazim | CHEMBL70971 | COC(=O)Nc1nc2c([nH]1)cccc2 | Negative | |
| Allyl chloride (1-Chloro-2-propene) | CHEMBL451126 | ClCC=C | Positive | |
| Ethyl chloride | CHEMBL457299 | OCCO | Positive | |
| Methyl formate | CHEMBL295026 | COC=O | Positive | |
| Sarin | CHEMBL509554 | CC(OP(=O)(F)C)C | Positive | |
| 2-Methylpentane | CHEMBL30909 | CCCC(C)C | Negative | |
| Methyl isobutyl ketone | CHEMBL285323 | CC(CC(=O)C)C | Positive | |
| Metaldehyde | CHEMBL2251334 | CC1OC(C)OC(OC(O1)C)C | Positive | |
| Cyclohexanol | CHEMBL32010 | OC1CCCCC1 | Positive | |
| Cyclohexanone | CHEMBL18850 | O=C1CCCCC1 | Positive | |
| Ethylene glycol | CHEMBL119596 | OCCOCC | Positive | |
| Cyclohexane | CHEMBL15980 | C1CCCCC1 | Positive | |
| Pyridine | CHEMBL266158 | c1cccnc1 | Positive | |
| Triethylene Glycol Monomethyl Ether (TGME) | CHEMBL1794613 | COCCOCCOCCO | Positive | |
| Propoxur | CHEMBL446060 | CNC(=O)Oc1ccccc1OC(C)C | Positive | |
| Dimefox | CN(P(=O)(N(C)C)F)C | Positive | ||
| Triphenyl phosphate | CHEMBL454511 | O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1 | Positive | |
| Fensulfothion | CHEMBL3186021 | CCOP(=S)(Oc1ccc(cc1)S(=O)C)OCC | Positive | |
| TCEP | CHEMBL1413786 | ClCCOP(=O)(OCCCl)OCCCl | Positive | |
| Spiroxamine | CHEMBL445338 | CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC | Positive | |
| Transfluthrin | CHEMBL3184657 | O=C(C1C(C1(C)C)C=C(Cl)Cl)OCc1c(F)c(F)cc(c1F)F | Negative | |
| Isolan | O=C(N(C)C)Oc1cc(nn1C(C)C)C | Positive | ||
| Cyclonite (RDX) | [O-][N+](=O)N1CN(CN(C1)[N+](=O)[O-])[N+](=O)[O-] | Positive | ||
| Fenitrothion | CHEMBL347698 | COP(=S)(Oc1ccc(c(c1)C)[N+](=O)[O-])OC | Positive | |
| Hydroquinone | CHEMBL537 | Oc1ccc(cc1)O | Positive | |
| Bisindolylmaleimide | CHEMBL6291 | NC(=N)SCCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)C | Positive | |
| Tributyl phosphate (TNBP) | CHEMBL1371096 | CCCCOP(=O)(OCCCC)OCCCC | Positive | |
| Chloroprene | CHEMBL555660 | C=CC(=C)Cl | Positive | |
| Tetrachloroethylene (Perchloroethylene) | CHEMBL114062 | ClC(=C(Cl)Cl)Cl | Positive | |
| Phosphamidon (Dimecron) | CHEMBL1892391 | CCN(C(=O)C(=C(OP(=O)(OC)OC)C)Cl)CC | Positive | |
| GenX Free Acid | CHEMBL2008338 | FOC(=O)C(C(F)F)(OC(C(C(F)(F)F)(F)F)(F)F)F | Negative | |
| Bis1 | CHEMBL7463 | CN(CCCn1cc(c2c1cccc2)C1=C(C(=O)NC1=O)c1c[nH]c2c1cccc2)C | Positive | |
| TDCIPP | CHEMBL3182032 | ClCC(OP(=O)(OC(CCl)CCl)OC(CCl)CCl)CCl | Positive | |
| Ethyl acetate | CHEMBL14152 | CCOC(=O)C | Positive | |
| Thiouracil | CHEMBL345768 | O=c1cc[nH]c(=S)[nH]1 | Positive | |
| Isoxaflutole | CHEMBL1887147 | O=C(c1ccc(cc1S(=O)(=O)C)C(F)(F)F)c1cnoc1C1CC1 | Positive | |
| Fluoroacetate | CHEMBL509273 | OC(=O)CF | Positive | |
| Y-27632 | CHEMBL1188380 | CC(C1CCC(CC1)C(=O)Nc1ccncc1)N | Positive | |
| Cytosine arabinoside | CHEMBL803 | OCC1OC(C(C1O)O)n1ccc(nc1=O)N | Positive | |
| SAHA | CHEMBL98 | ONC(=O)CCCCCCC(=O)Nc1ccccc1 | Positive | |
| Merphos | CCCCSP(SCCCC)SCCCC | Positive | ||
| Schradan | CN(P(=O)(N(C)C)OP(=O)(N(C)C)N(C)C)C | Positive | ||
| Imatinib (Glivec) | CHEMBL941 | CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C | Positive | |
| α-Chloralose | CHEMBL2104181 | OCC(C1OC2C(C1O)OC(O2)C(Cl)(Cl)Cl)O | Positive | |
| Methomyl | CHEMBL552761 | CNC(=O)ON=C(SC)C | Positive | |
| PD98059 | CHEMBL35482 | OCC1OC(Oc2cc(O)c3c(c2)occ(c3=O)c2ccc(cc2)O)C(C(C1O)O)O | Positive | |
| Edifenphos | CHEMBL1671900 | CCOP(=O)(Sc1ccccc1)Sc1ccccc1 | Positive | |
| 3-(Dimethylamino)-propanenitrile | CHEMBL2448942 | N#CCCN(C)C | Positive | |
| 2,3,7,8-Tetrachlorodibenzo-p-dioxin (TCDD) | CHEMBL30327 | Clc1cc2Oc3cc(Cl)c(cc3Oc2cc1Cl)Cl | Positive | |
| Gefitinib (Iressa) | CHEMBL939 | COc1cc2ncnc(c2cc1OCCCN1CCOCC1)Nc1ccc(c(c1)Cl)F | Positive | |
| Isoxathion | CHEMBL3182191 | CCOP(=S)(Oc1noc(c1)c1ccccc1)OCC | Positive | |
| Wortmannin | CHEMBL428496 | COCC1OC(=O)c2c3C1(C)C1=C(C(=O)c3oc2)C2C(CC1OC(=O)C)(C)C(=O)CC2 | Positive | |
| DAPT | CHEMBL1444076 | O=C(NC(C(=O)NC(c1ccccc1)C(=O)OC(C)(C)C)C)Cc1cc(F)cc(c1)F | Positive | |
| Bromophos (Brofene) | CHEMBL2104572 | COP(=S)(Oc1cc(Cl)c(cc1Cl)Br)OC | Positive | |
| Leptophos | CHEMBL2074801 | COP(=S)(Oc1cc(Cl)c(cc1Cl)Br)Oc1ccccc1 | Positive | |
| U0126 | CHEMBL34704 | N#CC(=C(Sc1ccccc1N)N)C(=C(Sc1ccccc1N)N)C#N | Positive | |
| Tetrachlorvinphos | CHEMBL1452359 | ClC=C(c1cc(Cl)c(cc1Cl)Cl)OP(=O)(OC)OC | Positive | |
| Heptenophos | CHEMBL432816 | COP(=O)(OC1=C(Cl)C2C1CC=C2)OC | Positive | |
| Mirex | CHEMBL442231 | ClC12C(Cl)(Cl)C3(C4(C1(Cl)C1(C2(Cl)C3(C4(C1(Cl)Cl)Cl)Cl)Cl)Cl)Cl | Positive | |
| Chlormephos | CHEMBL1882960 | CCOP(=S)(SCCl)OCC | Positive | |
| Formothion | CHEMBL449733 | COP(=S)(SCC(=O)N(C=O)C)OC | Positive | |
| Hexabromocyclododecane (HBCD) | BrC1(Br)C(Br)(Br)CCCCCCCCCC1(Br)Br | Positive | ||
| Methylchloroisothiazolinone | CHEMBL1738962 | Cn1sc(cc1=O)Cl | Positive | |
| PFPeS | CCCC(NC(=O)C)C | Positive | ||
| Endothion | COc1coc(cc1=O)CSP(=O)(OC)OC | Positive | ||
| SB-216763 | CHEMBL102714 | Clc1ccc(c(c1)Cl)C1=C(C(=O)NC1=O)c1cn(c2c1cccc2)C | Positive | |
| PFESA1 | FC(=C(F)F)OC(C(C(F)(F)F)(OC(C(S(=O)(=O)O)(F)F)(F)F)F)(F)F | Negative | ||
| MCPA.EHE (2-ethyl hexyl ester) | CHEMBL3183385 | CCCCC(COC(=O)COc1ccc(cc1C)Cl)CC | Negative | |
| Isobenzan | ClC1OC(C2C1C1(Cl)C(=C(C2(C1(Cl)Cl)Cl)Cl)Cl)Cl | Positive | ||
| Carbamazepine | CHEMBL108 | NC(=O)N1c2ccccc2C=Cc2c1cccc2 | Positive | |
| Ethiofencarb (Croneton) | CHEMBL493480 | CCSCc1ccccc1OC(=O)NC | Positive | |
| Oxydemeton-methyl | CHEMBL1315891 | CCS(=O)CCSP(=O)(OC)OC | Positive | |
| PFHxA | CHEMBL3183213 | OC(=O)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F | Positive | |
| Aldrin | CHEMBL195953 | ClC1=C(Cl)C2(C(C1(Cl)C1C2C2CC1C=C2)(Cl)Cl)Cl | Positive | |
| Mexacarbate (Zectran) | CHEMBL454804 | CNC(=O)Oc1cc(C)c(c(c1)C)N(C)C | Positive | |
| 5-Azacytidine | CHEMBL1489 | OCC1OC(C(C1O)O)n1cnc(nc1=O)N | Positive | |
| Trichloronate | CHEMBL1875361 | CCP(=S)(OCC)Oc1cc(Cl)c(cc1Cl)Cl | Positive | |
| Aminonicotinamide | CHEMBL1324108 | Nc1ccc(cn1)C(=O)N | Positive | |
| Amitraz | CHEMBL1365675 | CN(C=Nc1ccc(cc1C)C)C=Nc1ccc(cc1C)C | Positive | |
| Sulprofos | CHEMBL3184587 | CCCSP(=S)(Oc1ccc(cc1)SC)OCC | Positive | |
| rivaroxaban | CHEMBL198362 | O=C1OC(CN1c1ccc(cc1)N1CCOCC1=O)CNC(=O)c1ccc(s1)Cl | Negative | |
| Mipafox | CC(NP(=O)(NC(C)C)F)C | Positive | ||
| Perfluorobutanesulfonic acid (PFBS) | CHEMBL1198521 | FC(C(C(S(=O)(=O)O)(F)F)(F)F)(C(F)(F)F)F | Positive | |
| PFHpS | FC(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)F | Positive | ||
| Diethylene glycol diacrylate | CHEMBL1496957 | C=CC(=O)OCCOCCOC(=O)C=C | Positive | |
| Triadimefon | CHEMBL520897 | O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl | Positive | |
| Diazepam | CHEMBL12 | Clc1ccc2c(c1)C(=NCC(=O)N2C)c1ccccc1 | Positive | |
| Cyclopamine | CHEMBL254129 | CN1CCC(CC1)OC(c1ccccc1)c1ccccc1 | Positive | |
| Pyroxasulfone (KIH-485) | CHEMBL2251728 | FC(Oc1n(C)nc(c1CS(=O)(=O)C1=NOC(C1)(C)C)C(F)(F)F)F | Positive | |
| Chlorfenvinphos | CHEMBL1979687 | CCOP(=O)(OC(=CCl)c1ccc(cc1Cl)Cl)OCC | Positive | |
| Chlorothion | CHEMBL160606 | COP(=S)(Oc1ccc(c(c1)Cl)[N+](=O)[O-])OC | Positive | |
| Vinclozolin | CHEMBL513221 | C=CC1(C)OC(=O)N(C1=O)c1cc(Cl)cc(c1)Cl | Negative | |
| Trimethyl phosphate | CHEMBL1236486 | COP(=O)(OC)OC | Positive | |
| Fenvalerate | CHEMBL492491 | N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C(c1ccc(cc1)Cl)C(C)C | Positive | |
| Rapamycin | CHEMBL413 | COC1CC(CCC1O)CC(C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CCC2C)CC(OC)C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)C1)C)C)O)OC)C)C)C)C | Positive | |
| 4,6-Dinitro-o-cresol | CHEMBL419564 | [O-][N+](=O)c1cc(C)c(c(c1)[N+](=O)[O-])O | Positive | |
| Pyriminil (Pyrinuron, Vacor) | CHEMBL1528242 | O=C(Nc1ccc(cc1)[N+](=O)[O-])NCc1cccnc1 | Positive | |
| Ethylbis(2-chloroethyl)amine | ClCCN(CCCl)CC | Positive | ||
| 1,3-Dichloropropene | CHEMBL155926 | ClCC=CCl | Positive | |
| PBDE-47 | CHEMBL229760 | Brc1ccc(c(c1)Br)Oc1ccc(cc1Br)Br | Positive | |
| Fenthion | CHEMBL1604375 | CSc1ccc(cc1C)OP(=S)(OC)OC | Positive | |
| Tris(2-chloroethyl)amine (Trichlormethine) | CHEMBL443613 | ClCCN(CCCl)CCCl | Positive | |
| Chlorpyrifos oxon | CHEMBL444970 | CCOP(=O)(Oc1nc(Cl)c(cc1Cl)Cl)OCC | Positive | |
| Ethion | CHEMBL1713417 | CCOP(=S)(OCC)SCSP(=S)(OCC)OCC | Positive | |
| 1-2-Propyleneglycol | CHEMBL286398 | OCC(O)C | Positive | |
| Caffeine | CHEMBL113 | Cn1cnc2c1c(=O)n(C)c(=O)n2C | Positive | |
| Methotrexate | CHEMBL34259 | OC(=O)CCC(C(=O)O)NC(=O)c1ccc(cc1)N(Cc1cnc2c(n1)c(N)nc(n2)N)C | Positive | |
| Methyl-n-butyl ketone (2-Hexanone) | CHEMBL195861 | CCCCC(=O)C | Positive | |
| Cyclosporine | CHEMBL386389 | CC=CCC(C(C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)O)C | Positive | |
| Aniline | CHEMBL538 | Nc1ccccc1 | Positive | |
| Dichlorvos (DDVP, Vapona) | CHEMBL167911 | COP(=O)(OC=C(Cl)Cl)OC | Positive | |
| Fluoroacetamide | CHEMBL160811 | NC(=O)CF | Positive | |
| carbamazepine 10,11-epoxide | NC(=O)N1c2ccccc2C2C(c3c1cccc3)O2 | Negative | ||
| Avermectin | CHEMBL80025 | COC1CC(OC2C(C)C=CC=C3COC4C3(O)C(C=C(C4O)C)C(=O)OC3CC(CC=C2C)OC2(C3)C=CC(C(O2)C(CC)C)C)OC(C1OC1CC(OC)C(C(O1)C)O)C | Positive | |
| Forskolin | CHEMBL52606 | C=CC1(C)CC(=O)C2(C(O1)(C)C(OC(=O)C)C(C1C2(C)C(O)CCC1(C)C)O)O | Positive | |
| Acetone | CHEMBL14253 | CC(=O)C | Positive | |
| Chloroform | CHEMBL44618 | ClC(Cl)Cl | Positive | |
| Cyhalothrin | CHEMBL2105498 | N#CC(c1cccc(c1)Oc1ccccc1)OC(=O)C1C(C1(C)C)C=C(C(F)(F)F)Cl | Positive | |
| Monocrotophos | CHEMBL2272785 | CNC(=O)C=C(OP(=O)(OC)OC)C | Positive | |
| Flumethrin | CHEMBL2107248 | N#CC(c1ccc(c(c1)Oc1ccccc1)F)OC(=O)C1C(C1(C)C)C=C(c1ccc(cc1)Cl)Cl | Negative | |
| 1-Pentanol | CHEMBL14568 | CCCCCO | Positive | |
| Benzene | CHEMBL277500 | c1ccccc1 | Positive | |
| dichlorodiphenyldichloroethylene (DDE) | CHEMBL363207 | ClC(=C(c1ccc(cc1)Cl)c1ccc(cc1)Cl)Cl | Positive | |
| Propaphos | CCCOP(=O)(Oc1ccc(cc1)SC)OCCC | Positive | ||
| Mevastatin | CHEMBL54440 | CCC(C(=O)OC1CCC=C2C1C(CCC1CC(O)CC(=O)O1)C(C=C2)C)C | Positive | |
| Methyl bromide | CHEMBL48339 | CBr | Positive | |
| Ethylene | CHEMBL117822 | C=C | Positive | |
| Methyl chloride (Chloromethane) | CHEMBL117545 | CCl | Positive | |
| Methyl iodide | CHEMBL115849 | CI | Positive | |
| Bensulide | CHEMBL1895252 | CC(OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1)C | Positive | |
| Vinyl chloride (Chloroethene) | CHEMBL2311071 | ClC=C | Positive | |
| Dichloromethane | CHEMBL45967 | ClCCl | Positive | |
| Ethylene oxide | CHEMBL1743219 | O1CC1 | Positive | |
| 1,2-Propylene oxide | CHEMBL2251584 | CC1CO1 | Positive | |
| Acetone cyanohydrin (2-Hydroxy-2-methylpropanenitrile) | CHEMBL1231861 | N#CC(O)(C)C | Positive | |
| Dimethyl sulfate | CHEMBL162150 | COS(=O)(=O)OC | Positive | |
| Lactofen | CHEMBL1243178 | CCOC(=O)C(OC(=O)c1cc(ccc1[N+](=O)[O-])Oc1ccc(cc1Cl)C(F)(F)F)C | Positive | |
| Mevinphos | CHEMBL1903674 | COC(=O)C=C(OP(=O)(OC)OC)C | Positive | |
| Tri-o-cresylphosphate | CHEMBL3181798 | Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C | Positive | |
| Dioxathion | CHEMBL2106286 | CCOP(=S)(SC1OCCOC1SP(=S)(OCC)OCC)OCC | Positive | |
| Tribufos | CHEMBL1901047 | CCCCSP(=O)(SCCCC)SCCCC | Positive | |
| Isophorone | CHEMBL1882894 | CC1=CC(=O)CC(C1)(C)C | Positive | |
| 2-Methylpropanenitrile | CHEMBL1492874 | CC(C#N)C | Positive | |
| Methyl ethyl ketone | CHEMBL15849 | CCC(=O)C | Positive | |
| Carbophenothion (Trithion) | CHEMBL452866 | CCOP(=S)(OCC)SCSc1ccc(cc1)Cl | Positive | |
| 1,1,2,2-Tetrachloroethane | CHEMBL47258 | ClC(C(Cl)Cl)Cl | Positive | |
| Dichloroacetic acid | CHEMBL13960 | ClC(C(=O)O)Cl | Positive | |
| 2-Nitropropane | CHEMBL261886 | CC([N+](=O)[O-])C | Positive | |
| TBBPA | CHEMBL184450 | CC(c1cc(Br)c(c(c1)Br)O)(c1cc(Br)c(c(c1)Br)O)C | Positive | |
| Tefluthrin | CHEMBL1335810 | O=C(C1C(C1(C)C)C=C(C(F)(F)F)Cl)OCc1c(F)c(F)c(c(c1F)F)C | Positive | |
| Simvastatin | CHEMBL1064 | CCC(C(=O)OC1CC(C)C=C2C1C(CCC1CC(O)CC(=O)O1)C(C=C2)C)(C)C | Positive | |
| Hexaconazole | CHEMBL1898860 | CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O | Positive | |
| BPS | CHEMBL384441 | Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)O | Positive | |
| Tetramethylenedisulfotetramine (Tetramine) | O=S1(=O)N2CN3CN1CN(C2)S3(=O)=O | Positive | ||
| Methyl methacrylate | CHEMBL49996 | COC(=O)C(=C)C | Positive | |
| Toxaphene | CHEMBL1566504 | C=C1C2(Cl)C(Cl)(Cl)C(C(C1(C)C)(C2(Cl)Cl)Cl)(Cl)Cl | Positive | |
| Systox (Demeton) | CHEMBL1900921 | CCSCCSP(=O)(OCC)OCC | Positive | |
| Di-N-butyl phthalate | CHEMBL272485 | CCCCOC(=O)c1ccccc1C(=O)OCCCC | Positive | |
| Benzyl butyl phthalate | CHEMBL1450327 | CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1 | Positive | |
| Pentachlorophenol | CHEMBL75967 | Clc1c(O)c(Cl)c(c(c1Cl)Cl)Cl | Positive | |
| Dinoseb | CHEMBL1892987 | CCC(c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-])C | Positive | |
| 1,2-Benzenedicarbonitrile (1,2-Dicyanobenzene) | CHEMBL3185350 | N#Cc1ccccc1C#N | Positive | |
| Demeton-S-methyl | CHEMBL1898805 | CCSCCSP(=O)(OC)OC | Positive | |
| 2,4,5-Trichlorophenoxyacetic acid (2,4,5-T) | CHEMBL194458 | OC(=O)COc1cc(Cl)c(cc1Cl)Cl | Positive | |
| Fonofos | CHEMBL3187845 | CCP(=S)(Sc1ccccc1)OCC | Positive | |
| Cyolane (Phospholan) | CCOP(=O)(N=C1SCCS1)OCC | Positive | ||
| Methidathion (Suprathion) | CHEMBL226651 | COc1sc(=O)n(n1)CSP(=S)(OC)OC | Positive | |
| 1,2-Dibromo-3-chloropropane (DBCP) | CHEMBL1331743 | ClCC(CBr)Br | Positive | |
| 3-Methylpentane | CHEMBL357767 | CCC(CC)C | Negative | |
| Methylcyclopentane | CHEMBL30940 | CC1CCCC1 | Positive | |
| Soman | CHEMBL15910 | CC(C(C)(C)C)OP(=O)(F)C | Positive | |
| Tebupirimfos | CHEMBL3186920 | CCOP(=S)(Oc1cnc(nc1)C(C)(C)C)OC(C)C | Positive | |
| Pyridaben | CHEMBL225963 | O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C | Positive | |
| Dichlofenthion | CHEMBL1396626 | CCOP(=S)(Oc1ccc(cc1Cl)Cl)OCC | Positive | |
| Cumene | CHEMBL1398949 | CC(c1ccccc1)C | Positive | |
| Nitrobenzene | CHEMBL15750 | [O-][N+](=O)c1ccccc1 | Positive | |
| N-Acetyl-L-aspartic acid | CHEMBL1162494 | OC(=O)CC(C(=O)O)NC(=O)C | Negative | |
| 1,1'-(1,1,2,2-tetramethylethylene)dibenzene | CC(C(c1ccccc1)(C)C)(c1ccccc1)C | Negative | ||
| 1,1',1'',1'''-ethylenedinitrilotetrapropan-2-ol | CHEMBL1573178 | CC(CN(CC(O)C)CCN(CC(O)C)CC(O)C)O | Positive | |
| 1,1,3,3-tetramethylbutyl peroxyneodecanoate | CCCCCC(C(=O)OOC(CC(C)(C)C)(C)C)(CC)C | Positive | ||
| 1,1'-Ethane-1,2-diylbis[pentabromobenzene] | CHEMBL219257 | Brc1c(CCc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br | Positive | |
| 1,3-diethyldiphenylurea (N,N'-Diethylcarbanilide) | CHEMBL1566472 | CCN(C(=O)N(c1ccccc1)CC)c1ccccc1 | Negative | |
| 1,6-hexamethylene diisocyanate | CHEMBL1896533 | O=C=NCCCCCCN=C=O | Negative | |
| 2-(4-tert-butylbenzyl) propionaldehyde (Lysmeral) | CHEMBL1496715 | O=CC(Cc1ccc(cc1)C(C)(C)C)C | Negative | |
| 2,2'-dimethyl-4,4'-methylenebis(cyclohexylamine) | CHEMBL3189048 | NC1CCC(CC1C)CC1CCC(C(C1)C)N | Positive | |
| 2,2'-Iminodiethanol | CHEMBL119604 | OCCNCCO | Positive | |
| 2,4,6-trinitrotoluene | CHEMBL1236345 | [O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C | Positive | |
| 2-dimethylaminoethanol | CHEMBL1135 | OCCN(C)C | Negative | |
| 2-Pyrrolidone | CHEMBL276849 | O=C1CCCN1 | Positive | |
| 3,3',4,4'-Tetrachloroazobenzene | Clc1ccc(cc1Cl)N=Nc1ccc(c(c1)Cl)Cl | Positive | ||
| 3,5-Dimethylpyrazole | CHEMBL1828957 | Cc1[nH]nc(c1)C | Negative | |
| 3-aminopropyldiethylamine | NCCCN(CC)CC | Negative | ||
| Acetophenone | CHEMBL274467 | CC(=O)c1ccccc1 | Positive | |
| Acibenzolar-S-methyl | CHEMBL425055 | CSC(=O)c1cccc2c1snn2 | Positive | |
| Alitame (sweetner) | OC(=O)CC(C(=O)NC(C(=O)NC1C(C)(C)SC1(C)C)C)N | Negative | ||
| Atorvastatin | CHEMBL1487 | OC(CC(CC(=O)O)O)CCn1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccccc1)C(=O)Nc1ccccc1 | Positive | |
| Azinphos-methyl | CHEMBL530115 | COP(=S)(SCn1nnc2c(c1=O)cccc2)OC | Negative | |
| Biphenyl | CHEMBL14092 | c1ccc(cc1)c1ccccc1 | Negative | |
| Biphenyl-4,4'-diol | CHEMBL76398 | Oc1ccc(cc1)c1ccc(cc1)O | Negative | |
| Bis(2,2,6,6-tetramethyl-4-piperidyl) sebacate | CHEMBL1871877 | O=C(OC1CC(C)(C)NC(C1)(C)C)CCCCCCCCC(=O)OC1CC(C)(C)NC(C1)(C)C | Negative | |
| Carbon disulfide | CHEMBL1365180 | S=C=S | Positive | |
| Chlorpyrifos-methyl | CHEMBL1370646 | COP(=S)(Oc1nc(Cl)c(cc1Cl)Cl)OC | Negative | |
| CI-943 | CHEMBL143865 | CCC1Cn2c(=N1)c1n(C)nc(c1nc2C)C | Positive | |
| Decabromodiphenylether | CHEMBL229975 | Brc1c(Oc2c(Br)c(Br)c(c(c2Br)Br)Br)c(Br)c(c(c1Br)Br)Br | Positive | |
| Decamethylcyclopentasiloxane (D5) | CHEMBL1885178 | C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](O1)(C)C)(C)C | Negative | |
| Demiditraz | CHEMBL2103848 | Cc1cccc(c1C)C(c1ncc[nH]1)C | Positive | |
| Dicrotophos | CHEMBL1876467 | COP(=O)(OC(=CC(=O)N(C)C)C)OC | Positive | |
| Dodecamethylcyclohexasiloxane | C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C | Negative | ||
| Ethylene dibenzoate | O=C(c1ccccc1)OCCOC(=O)c1ccccc1 | Positive | ||
| Ethylene dichloride | ClCCCl | Negative | ||
| Ethylenethiourea | CHEMBL11860 | S=C1NCCN1 | Positive | |
| Fenamidone | CHEMBL1232792 | CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 | Negative | |
| Fenpropidin | CHEMBL1889041 | CC(Cc1ccc(cc1)C(C)(C)C)CN1CCCCC1 | Positive | |
| Flubendiamide | CHEMBL563789 | O=C(c1cccc(c1C(=O)NC(CS(=O)(=O)C)(C)C)I)Nc1ccc(cc1C)C(C(F)(F)F)(C(F)(F)F)F | Positive | |
| Flupyradifurone | CHEMBL5206787 | FC(CN(C1=CC(=O)OC1)Cc1ccc(nc1)Cl)F | Positive | |
| Geraniol | CHEMBL25719 | OCC=C(CCC=C(C)C)C | Positive | |
| Hexahydro-1,3,5-trimethyl-1,3,5-triazine | CN1CN(C)CN(C1)C | Positive | ||
| Hexamethyldisiloxane | CHEMBL3184090 | C[Si](O[Si](C)(C)C)(C)C | Positive | |
| Hydroxycyclohexyl phenyl ketone | O=C(C1(O)CCCCC1)c1ccccc1 | Negative | ||
| Indaziflam | Nc1nc(nc(n1)C(F)C)NC1C(C)Cc2c1cc(C)cc2 | Positive | ||
| Indoxacarb | CHEMBL197676 | COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F | Negative | |
| Lasofoxifene | CHEMBL328190 | Oc1ccc2c(c1)CCC(C2c1ccc(cc1)OCCN1CCCC1)c1ccccc1 | Negative | |
| L-Valyl-L-prolyl-L-proline and L-Isoleucyl-L-prolyl-L-proline): | CHEMBL389820 | CC(C(C(=O)NC(C(=O)N1CCCC1C(=O)O)Cc1ccc(cc1)O)N)C | Negative | |
| Malathion | CHEMBL1200468 | CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC | Positive | |
| Melamine | CHEMBL1231106 | Nc1nc(N)nc(n1)N | Negative | |
| Mequinol (4-Methoxyphenol) | CHEMBL544 | COc1ccc(cc1)O | Positive | |
| Methacrylamide | CHEMBL158237 | CC(=C)C(=O)N | Positive | |
| Methyl 2-naphthyl ether | CHEMBL195857 | COc1ccc2c(c1)cccc2 | Positive | |
| Methyl 4-hydroxybenzoate [methylparaben] | CHEMBL325372 | COC(=O)c1ccc(cc1)O | Positive | |
| N,N-Dicyclohexyl-2-benzothiazolesulfenamide | CHEMBL3186869 | C1CCC(CC1)N(C1CCCCC1)Sc1nc2c(s1)cccc2 | Positive | |
| N-1,3-dimethylbutyl-N'-phenyl-p-phenylenediamine (6PPD) | CHEMBL1558796 | CC(CC(Nc1ccc(cc1)Nc1ccccc1)C)C | Positive | |
| Nitisinone | CHEMBL1337 | O=C1CCCC(=O)C1C(=O)c1ccc(cc1[N+](=O)[O-])C(F)(F)F | Positive | |
| N-Methyl-2-pyrrolidone | CHEMBL12543 | O=C1CCCN1C | Positive | |
| Octamethylcyclotetrasiloxane (D4) | CHEMBL1869229 | C[Si]1(C)O[Si](C)(C)O[Si](O[Si](O1)(C)C)(C)C | Negative | |
| Octocrilene | CHEMBL1201147 | CCCCC(COC(=O)C(=C(c1ccccc1)c1ccccc1)C#N)CC | Negative | |
| Orthosulfamuron | CHEMBL3561054 | COc1cc(OC)nc(n1)NC(=O)NS(=O)(=O)Nc1ccccc1C(=O)N(C)C | Positive | |
| Penthiopyrad (MTF-753) | CHEMBL2251844 | CC(CC(c1sccc1NC(=O)c1cn(nc1C(F)(F)F)C)C)C | Positive | |
| p-Menthane-3,8-diol | CC1CCC(C(C1)O)C(O)(C)C | Negative | ||
| Propylparaben (Propyl 4-hydroxybenzoate) | CHEMBL194014 | CCCOC(=O)c1ccc(cc1)O | Negative | |
| Resorcinol | CHEMBL24147 | Oc1cccc(c1)O | Positive | |
| Sulfloxaflor | CHEMBL2230078 | N#CN=S(=O)(C(c1ccc(nc1)C(F)(F)F)C)C | Positive | |
| Tavaborole | CHEMBL443052 | Fc1ccc2c(c1)COB2O | Negative | |
| Trifludimoxazin | C#CCN1c2cc(c(cc2OC(C1=O)(F)F)F)n1c(=O)n(C)c(=S)n(c1=O)C | Negative | ||
| Tritosulfuron | COc1nc(NC(=O)NS(=O)(=O)c2ccccc2C(F)(F)F)nc(n1)C(F)(F)F | Negative | ||
| Vinyl neononanoate | C=COC(=O)CCCCC(C)(C)C | Positive | ||
| 1-Methyl-4-phenylpyridinium iodide | CHEMBL271379 | C[n+]1ccc(cc1)c1ccccc1 | Positive | |
| Oxidopamine hydrochloride | CHEMBL451197 | NCCc1cc(O)c(cc1O)O | Positive | |
| Phenobarbital sodium | CHEMBL149972 | CCC1(C(=O)NC(=O)NC1=O)c1ccccc1 | Positive | |
| Chlorpheniramine maleate | CHEMBL1659 | CN(CCC(c1ccccn1)c1ccc(cc1)Cl)C | Negative | |
| Doxylamine succinate | CHEMBL1200392 | CN(CCOC(c1ccccn1)(c1ccccc1)C)C | Negative | |
| Penicillin VK | CHEMBL1200852 | O=C(NC1C(=O)N2C1SC(C2C(=O)O)(C)C)COc1ccccc1 | Negative | |
| Sodium benzoate | CHEMBL1356 | OC(=O)c1ccccc1 | Negative | |
| Deferoxamine mesylate | CHEMBL1234 | NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)CCC(=O)NCCCCCN(C(=O)C)O)O)O | Negative | |
| Procarbazine hydrochloride | CHEMBL1200410 | CNNCc1ccc(cc1)C(=O)NC(C)C | Positive | |
| Sodium salicylate | CHEMBL447868 | OC(=O)c1ccccc1O | Positive | |
| Glufosinate-ammonium | OC(=O)C(CCP(=O)(O)C)N | Positive | ||
| Raloxifene hydrochloride | CHEMBL1116 | Oc1ccc2c(c1)sc(c2C(=O)c1ccc(cc1)OCCN1CCCCC1)c1ccc(cc1)O | Positive | |
| Nelfinavir mesylate | CHEMBL1205 | OC(C(NC(=O)c1cccc(c1C)O)CSc1ccccc1)CN1CC2CCCCC2CC1C(=O)NC(C)(C)C | Negative | |
| desvenlafaxine hydrochloride | CN(CC(C1(O)CCCCC1)c1ccc(cc1)O)C | Positive | ||
| Perfluorohexanesulfonic acid potassium salt (PFHSKslt) | CHEMBL1902140 | FC(C(C(C(C(C(S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F | Positive | |
| norfluoxetine hydrochloride | NCCC(c1ccccc1)Oc1ccc(cc1)C(F)(F)F | Positive | ||
| venlafaxine hydrochloride | CHEMBL637 | COc1ccc(cc1)C(C1(O)CCCCC1)CN(C)C | Positive | |
| ADONA | OC(=O)C(C(OC(C(C(OC(F)(F)F)(F)F)(F)F)(F)F)F)(F)F | Negative | ||
| Calcium cyclamate | CHEMBL2104112 | OS(=O)(=O)NC1CCCCC1 | Negative | |
| FD&C Red 3 | CHEMBL1332616 | O=C1OC2(c3c1cccc3)c1cc(I)c(c(c1Oc1c2cc(I)c(c1I)O)I)O | Negative | |
| FD&C Red 40 | CHEMBL3188816 | COc1cc(c(cc1N=Nc1c(O)ccc2c1ccc(c2)S(=O)(=O)O)C)S(=O)(=O)O | Positive | |
| Sodium citrate dihydrate | OC(=O)C(CC(=O)O)(CC(=O)O)O | Positive | ||
| Tartrazine | CHEMBL2360149 | OC(=O)C1=NN(C(=O)C1N=Nc1ccc(cc1)S(=O)(=O)O)c1ccc(cc1)S(=O)(=O)O | Positive |
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