Eawag_ID,Name,CAS,ProtectedCAS,logDph7,SMILES,InChI,InChIKey,MolecularFormula,ExactMass,PubChem_CID,DTXSID,Synonym1,Synonym2,Abbr_Synonym,Category,Classification-Level1,Classification-Level2,Classification-Level3,Classification-Level4,Classification-Level5,ATC-Classification-Code,ParentOrTP,Eawag_ID_of_Pair,Name_of_pair,Ionization,Mass_Diff,Form_Diff,TanimotoDissimilarity,Transformation
249,N4-Acetylsulfathiazole,127-76-4,CAS_RN:127-76-4,0.69,CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1,"InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)",KXNXWINFSDKMHD-UHFFFAOYSA-N,C11H11N3O3S2,297.0242,67183,DTXSID40891439,,,,Pharmaceutical,Dermatological,Antibiotic and chemotherapeutics for dermatological use,Chemotherapeutics for topical use,Sulfonamides,Transformation product,D06BA02,TP,185,Sulfathiazole,positive,42.0106,C2H2O1,0.29,acetylation
236,4-Acetamidoantipyrine,83-15-8,CAS_RN:83-15-8,0.15,CN1N(C(=O)C(NC(C)=O)=C1C)C1=CC=CC=C1,"InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)",OIAGWXKSCXPNNZ-UHFFFAOYSA-N,C13H15N3O2,245.1164,65743,DTXSID40232106,N-Acetyl-4-Aminoantipyrin,,4-AAA,Pharmaceutical,Nervous System,Analgesic,Pyrazolones,Transformation product,,N02BB02,TP,702,Aminopyrine,positive,13.9792,H-2O1,0.28,multiple
245,N4-Acetylsulfadimethoxine,24341-30-8,CAS_RN:24341-30-8,1.00,COC1=CC(OC)=NC(NS(=O)(=O)C2=CC=C(NC(C)=O)C=C2)=N1,"InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)",DQWIIKBKAIPUPY-UHFFFAOYSA-N,C14H16N4O5S,352.0841,168167,DTXSID90891444,N4-Acetyl-Sulfadimethoxine,,,Pharmaceutical,Transformation product,,,,,J01ED02,TP,183,Sulfadimethoxine,positive,42.0105,C2H2O1,0.28,acetylation
247,N4-Acetylsulfamethazine,100-90-3,CAS_RN:100-90-3,0.41,CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC(C)=CC(C)=N1,"InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)",LJKAKWDUZRJNPJ-UHFFFAOYSA-N,C14H16N4O3S,320.0943,66855,DTXSID50142848,,,,Pharmaceutical,Transformation product,,,,,J01EB03,TP,181,Sulfamethazine,positive,42.0106,C2H2O1,0.25,acetylation
248,N4-Acetylsulfadiazine,127-74-2,CAS_RN:127-74-2,0.15,CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,"InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)",NJIZUWGMNCUKGU-UHFFFAOYSA-N,C12H12N4O3S,292.063,64952,DTXSID00155362,,,,Pharmaceutical,Transformation product,,,,,J01EC02,TP,179,Sulfadiazine,positive,42.0106,C2H2O1,0.27,acetylation
259,Dimethenamid OXA,380412-59-9,CAS_RN:380412-59-9,-1.04,COCC(C)N(C(=O)C(O)=O)c1c(C)csc1C,"InChI=1S/C12H17NO4S/c1-7-6-18-9(3)10(7)13(8(2)5-17-4)11(14)12(15)16/h6,8H,5H2,1-4H3,(H,15,16)",HOYCASTVMCEOTP-UHFFFAOYSA-N,C12H17N1O4S1,271.0878,86290064,DTXSID4037530,Dimethenamid-OXA,,,Pesticide,Herbicide,Amide herbicides,Transformation product,,,,TP,254,Dimethenamid,positive,-3.9869,H-1O2Cl-1,0.45,OXA
260,Dimethenamid ESA,205939-58-8,CAS_RN:205939-58-8,-0.79,COCC(C)N(C(=O)CS(O)(=O)=O)c1c(C)csc1C,"InChI=1S/C12H19NO5S2/c1-8-6-19-10(3)12(8)13(9(2)5-18-4)11(14)7-20(15,16)17/h6,9H,5,7H2,1-4H3,(H,15,16,17)",YMYKMSAZEZQEER-UHFFFAOYSA-N,C12H19N1O5S2,321.0705,6426850,DTXSID50891445,Dimethenamid-ESA,,,Pesticide,Herbicide,Amide herbicides,Transformation product,,,,TP,254,Dimethenamid,positive,45.9958,H1O3S1Cl-1,0.53,ESA
265,Metolachlor OXA,152019-73-3,CAS_RN:152019-73-3,-0.46,CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)C(O)=O,"InChI=1S/C15H21NO4/c1-5-12-8-6-7-10(2)13(12)16(11(3)9-20-4)14(17)15(18)19/h6-8,11H,5,9H2,1-4H3,(H,18,19)",LNOOSYCKMKZOJB-UHFFFAOYSA-N,C15H21N1O4,279.1471,15842092,DTXSID6037568,Metolachlor-OXA,,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,Chloroacetanilide herbicides,Transformation product,,TP,268,Metolachlor,positive,-3.9868,H-1O2Cl-1,0.44,OXA
277,Atrazine-desethyl-2-hydroxy,19988-24-0,CAS_RN:19988-24-0,-0.64,CC(C)NC1=NC(=O)N=C(N)N1,"InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)",GCKLGRUZDXSATG-UHFFFAOYSA-N,C6H11N5O,169.0964,135510207,DTXSID80173802,Prometon-hydroxy-desisopropyl,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,132,Prometon,positive,-56.0626,C-4H-8,0.49,multiple
277,Atrazine-desethyl-2-hydroxy,19988-24-0,CAS_RN:19988-24-0,-0.64,CC(C)NC1=NC(=O)N=C(N)N1,"InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)",GCKLGRUZDXSATG-UHFFFAOYSA-N,C6H11N5O,169.0964,135510207,DTXSID80173802,Prometon-hydroxy-desisopropyl,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,288,Atrazine,positive,-45.9974,C-2H-3O1Cl-1,0.40,multiple
279,Atrazine-2-hydroxy,2163-68-0,CAS_RN:2163-68-0,0.00,CCNC1=NC(=O)N=C(NC(C)C)N1,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",NFMIMWNQWAWNDW-UHFFFAOYSA-N,C8H15N5O,197.1277,135398733,DTXSID6037807,2-hydroxyatrazine,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,288,Atrazine,positive,-17.9661,H1O1Cl-1,0.26,dehalogenation
283,Irgarol-descyclopropyl,30125-65-6,CAS_RN:30125-65-6,2.19,S(C)-c(nc(n1)N)nc1NC(C)(C)C,"InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)",MWWBDLRPMWTLRX-UHFFFAOYSA-N,C8H15N5S,213.1048,13019211,DTXSID10891446,,,,Pesticide,Transformation product,,,,,,TP,302,Irgarol,positive,-40.0313,C-3H-4,0.29,descyclopropyl
285,Isoproturon-didemethyl,56046-17-4,CAS_RN:56046-17-4,2.12,CC(C)C1=CC=C(NC(N)=O)C=C1,"InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)",ABBKOIZWGCVCKE-UHFFFAOYSA-N,C10H14N2O,178.1106,185831,DTXSID10204592,1-(4-Isoprophenyl)urea,,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,Transformation product,,,TP,286,Isoproturon,positive,-28.0313,C-2H-4,0.26,didesmethyl
287,Atrazine-desisopropyl,1007-28-9,CAS_RN:1007-28-9,1.12,CCNC1=NC(Cl)=NC(N)=N1,"InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)",IVENSCMCQBJAKW-UHFFFAOYSA-N,C5H8ClN5,173.0468,13878,DTXSID0037495,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,288,Atrazine,positive,-42.047,C-3H-6,0.34,desisopropyl
289,Diuron-desdimethyl,2327-02-8,CAS_RN:2327-02-8,2.09,NC(=O)NC1=CC(Cl)=C(Cl)C=C1,"InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)",CYESCLHCWJKRKM-UHFFFAOYSA-N,C7H6Cl2N2O,203.9857,16854,DTXSID2041468,"1-(3,4-Dichlorophenyl)urea",,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,Transformation product,,,TP,292,Diuron,positive,-28.0313,C-2H-4,0.27,didesmethyl
294,Diuron-desmonomethyl,3567-62-2,CAS_RN:3567-62-2,2.31,CNC(=O)NC1=CC(Cl)=C(Cl)C=C1,"InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)",IDQHRQQSSQDLTR-UHFFFAOYSA-N,C8H8Cl2N2O,218.0014,19113,DTXSID3042180,"1-(3,4-Dichlorophenyl)-3-methylurea",Diuron-desmethyl,DCPMU,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,Transformation product,,,TP,292,Diuron,positive,-14.0156,C-1H-2,0.14,demethylation
118,Ethofumesate-2-keto,26244-33-7,CAS_RN:26244-33-7,1.64,CC1(C)C(=O)OC2=C1C=C(OS(C)(=O)=O)C=C2,"InChI=1S/C11H12O5S/c1-11(2)8-6-7(16-17(3,13)14)4-5-9(8)15-10(11)12/h4-6H,1-3H3",CXWYCAYNZXSHTF-UHFFFAOYSA-N,C11H12O5S,256.0405,590774,DTXSID90343594,,,,Pesticide,Herbicide,Benzofuranyl alkylsulfonate herbicides,Transformation product,,,,TP,117,Ethofumesate,positive,-30.047,C-2H-6,0.20,deethylation
4,Metamitron-desamino,36993-94-9,CAS_RN:36993-94-9,0.02,CC1=NC(=O)C(=NN1)C1=CC=CC=C1,"InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)",OUSYWCQYMPDAEO-UHFFFAOYSA-N,C10H9N3O1,187.0746,135413636,DTXSID30190483,,,,Pesticide,Herbicide,Triazinone herbicides,Transformation product,,,,TP,58,Metamitron,positive,-15.0109,H-1N-1,0.17,desamino
668,Simazine-2-hydroxy,2599-11-3,CAS_RN:2599-11-3,-0.42,CCNC1=NC(=O)N=C(NCC)N1,"InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)",YQIXRXMOJFQVBV-UHFFFAOYSA-N,C7H13N5O1,183.112,135408659,DTXSID6062547,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,262,Simazine,positive,-17.9661,H1O1Cl-1,0.27,dehalogenation
671,Terbutylazine-desethyl,30125-63-4,CAS_RN:30125-63-4,1.82,CC(C)(C)NC1=NC(N)=NC(Cl)=N1,"InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)",LMKQNTMFZLAJDV-UHFFFAOYSA-N,C7H12Cl1N5,201.0781,108201,DTXSID80184211,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,284,Terbutylazine,positive,-28.0313,C-2H-4,0.22,deethylation
672,Terbutylazine-desethyl-2-hydroxy,66753-06-8,CAS_RN:66753-06-8,-0.36,CC(C)(C)NC1=NC(=O)N=C(N)N1,"InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)",NUISVCFZNCYUIM-UHFFFAOYSA-N,C7H13N5O1,183.112,135612794,DTXSID60216887,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,284,Terbutylazine,positive,-45.9974,C-2H-3O1Cl-1,0.39,multiple
2668,Fipronil-sulfide,120067-83-6,CAS_RN:120067-83-6,5.62,NC1=C(SC(F)(F)F)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N,"InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2",FQXWEKADCSXYOC-UHFFFAOYSA-N,C12H4Cl2F6N4S1,419.9438,9953940,DTXSID50869644,,,,Pesticide,Insecticide,Pyrazole insecticides,Phenylpyrazole insecticides,Transformation product,,,TP,2666,Fipronil,positive,-15.9949,O-1,0.07,sulfur reduction
2670,Atenolol-desisopropyl,81346-71-6,CAS_RN:81346-71-6,-3.03,NCC(O)COC1=CC=C(CC(N)=O)C=C1,"InChI=1S/C11H16N2O3/c12-6-9(14)7-16-10-3-1-8(2-4-10)5-11(13)15/h1-4,9,14H,5-7,12H2,(H2,13,15)",UWMXVJVTKRSOPW-UHFFFAOYSA-N,C11H16N2O3,224.1161,14211540,DTXSID10557479,,,,Pharmaceutical,Cardiovascular system,Beta blocker,"Beta blocking agents, selective",Transformation product,,C07AB03,TP,169,Atenolol,positive,-42.0469,C-3H-6,0.27,desisopropyl
126,Methyl 2-(aminosulfonyl)benzoate,57683-71-3,CAS_RN:57683-71-3,0.58,COC(=O)C1=C(C=CC=C1)S(N)(=O)=O,"InChI=1S/C8H9NO4S/c1-13-8(10)6-4-2-3-5-7(6)14(9,11)12/h2-5H,1H3,(H2,9,11,12)",VSOOBQALJVLTBH-UHFFFAOYSA-N,C8H9NO4S,215.0252,42546,DTXSID9074062,Methyl-2-(aminosulfonyl)benzoate,,,Pesticide,Herbicide,Urea herbicides,Sulfonylurea herbicides,Triazinylsulfonylurea herbicides,Transformation product,,TP,128,Metsulfuron-methyl,positive,-166.0491,C-6H-6N-4O-2,0.79,urea derivative
296,"N,N-Dimethylaminosulfanilide",4710-17-2,CAS_RN:4710-17-2,0.34,CN(C)S(=O)(=O)NC1=CC=CC=C1,"InChI=1S/C8H12N2O2S/c1-10(2)13(11,12)9-8-6-4-3-5-7-8/h3-7,9H,1-2H3",QCDQDISRALTLNQ-UHFFFAOYSA-N,C8H12N2O2S,200.0619,78441,DTXSID60197041,"N,N-Dimethyl-N'-phenylsulfamide",,DMSA,Pesticide,Fungicide,Amide fungicides,Phenylsulfamide fungicides,Transformation product,,,TP,297,Dichlofluanid,positive,-131.9004,C-1H1S-1Cl-2F-1,0.61,N-(dichloromethyl)sulfanylaniline derivative
3244,Betamethasone-21-acetate,987-24-6,CAS_RN:987-24-6,2.12,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)COC(C)=O,"InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1",AKUJBENLRBOFTD-QZIXMDIESA-N,C24H31FO6,434.2105,443967,DTXSID8022668,,,,Pharmaceutical,Transformation product,,,,,,TP,3242,Betamethasone,positive,42.0106,C2H2O1,0.21,acetylation
3253,Guanylurea,141-83-3,CAS_RN:141-83-3,-2.06,NC(N)=NC(N)=O,"InChI=1S/C2H6N4O/c3-1(4)6-2(5)7/h(H6,3,4,5,6,7)",SQSPRWMERUQXNE-UHFFFAOYSA-N,C2H6N4O,102.0542,8859,DTXSID3043811,,,,Pharmaceutical,Transformation product,,,,,,TP,2550,Metformin,positive,-27.0472,C-2H-5N-1O1,0.73,oxidation
3264,Dexamethason-21-acetate,1177-87-3,CAS_RN:1177-87-3,2.12,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)COC(C)=O,"InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1",AKUJBENLRBOFTD-RPRRAYFGSA-N,C24H31FO6,434.2105,236702,DTXSID8022901,,,,Pharmaceutical,Transformation product,,,,,,TP,2612,Dexamethasone,positive,42.0106,C2H2O1,0.21,acetylation
3254,Pheniramine-N-oxide,12656-98-3,CAS_RN:12656-98-3,1.85,C[N+](C)(CCC(c1ccccc1)c2ccccn2)[O-],"InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3",OBBDJQMNZLQVAZ-UHFFFAOYSA-N,C16H20N2O,256.1576,222605,DTXSID10891481,,,,Pharmaceutical,Transformation product,,,,,,TP,3005,Pheniramine,positive,15.995,O1,0.25,n-oxidation
3256,Chlorothiazide,58-94-6,CAS_RN:58-94-6,-0.45,NS(=O)(=O)C1=CC2=C(NC=NS2(=O)=O)C=C1Cl,"InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)",JBMKAUGHUNFTOL-UHFFFAOYSA-N,C7H6ClN3O4S2,294.9488,2720,DTXSID0022800,,,,Pharmaceutical,Diuretic,Transformation product,,,,,TP,2610,Hydrochlorothiazide,positive,-2.0157,H-2,0.13,hydrogenation
125,"2-Amino-4-methoxy-6-methyl-1,3,5 triazine",1668-54-8,CAS_RN:1668-54-8,0.59,COC1=NC(N)=NC(C)=N1,"InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)",NXFQWRWXEYTOTK-UHFFFAOYSA-N,C5H8N4O,140.0698,15466,DTXSID4041230,,,,Pesticide,Herbicide,Urea herbicides,Sulfonylurea herbicides,Transformation product,,,TP,124,Thifensulfuron-methyl,positive,-246.9609,C-7H-5N-1O-5S-2,0.80,multiple
125,"2-Amino-4-methoxy-6-methyl-1,3,5 triazine",1668-54-8,CAS_RN:1668-54-8,0.59,COC1=NC(N)=NC(C)=N1,"InChI=1S/C5H8N4O/c1-3-7-4(6)9-5(8-3)10-2/h1-2H3,(H2,6,7,8,9)",NXFQWRWXEYTOTK-UHFFFAOYSA-N,C5H8N4O,140.0698,15466,DTXSID4041230,,,,Pesticide,Herbicide,Urea herbicides,Sulfonylurea herbicides,Transformation product,,,TP,128,Metsulfuron-methyl,positive,-241.0045,C-9H-7N-1O-5S-1,0.80,multiple
52,4-Isopropylaniline,99-88-7,CAS_RN:99-88-7,2.39,CC(C)C1=CC=C(N)C=C1,"InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3",LRTFPLFDLJYEKT-UHFFFAOYSA-N,C9H13N,135.1048,7464,DTXSID20243932,,,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,Transformation product,,,TP,286,Isoproturon,positive,-71.0371,C-3H-5N-1O-1,0.57,urea derivative
67,Metolachlor-Morpholinone,120375-14-6,CAS_RN:120375-14-6,2.62,CCC1=CC=CC(C)=C1N1C(C)COCC1=O,"InChI=1S/C14H19NO2/c1-4-12-7-5-6-10(2)14(12)15-11(3)8-17-9-13(15)16/h5-7,11H,4,8-9H2,1-3H3",DVBDYPDVNRJKNJ-UHFFFAOYSA-N,C14H19N1O2,233.1416,179957,DTXSID30891443,,,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,Chloroacetanilide herbicides,Transformation product,,TP,268,Metolachlor,positive,-49.9923,C-1H-3Cl-1,0.24,Rearrangement
85,"2,6-Dichlorobenzamide",2008-58-4,CAS_RN:2008-58-4,2.03,NC(=O)C1=C(Cl)C=CC=C1Cl,"InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11)",JHSPCUHPSIUQRB-UHFFFAOYSA-N,C7H5Cl2NO,188.9748,16183,DTXSID7022170,,,,Pesticide,Herbicide,Nitrile herbicides,Transformation product,,,,TP,84,Dichlobenil,positive,18.0105,H2O1,0.18,hydration
91,Metribuzin-desamino,35045-02-4,CAS_RN:35045-02-4,1.33,CSC1=NC(=O)C(=NN1)C(C)(C)C,"InChI=1S/C8H13N3OS/c1-8(2,3)5-6(12)9-7(13-4)11-10-5/h1-4H3,(H,9,11,12)",MIWRSUQXSCLDNV-UHFFFAOYSA-N,C8H13N3OS,199.0779,135502804,DTXSID0052839,,,DA,Pesticide,Transformation product,,,,,,TP,90,Metribuzin,positive,-15.0109,H-1N-1,0.23,desamino
93,Metribuzin-diketo,56507-37-0,CAS_RN:56507-37-0,0.64,CC(C)(C)C1=NNC(=O)N(N)C1=O,"InChI=1S/C7H12N4O2/c1-7(2,3)4-5(12)11(8)6(13)10-9-4/h8H2,1-3H3,(H,10,13)",AHBXXEZLRFCZSF-UHFFFAOYSA-N,C7H12N4O2,184.096,41909,DTXSID9037616,,,DK,Pesticide,Transformation product,,,,,,TP,90,Metribuzin,positive,-29.9928,C-1H-2O1S-1,0.28,diketo
2737,Ranitidine-S-oxide,73851-70-4,CAS_RN:73851-70-4,-1.17,CN\C(NCCS(=O)CC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,"InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+",SKHXRNHSZTXSLP-UKTHLTGXSA-N,C13H22N4O4S,330.1362,3033889,-,,,,Pharmaceutical,Transformation product,,,,,,TP,196,Ranitidine,positive,15.9949,O1,0.08,sulphoxidation
2738,Ranitidine-N-oxide,73857-20-2,CAS_RN:73857-20-2,-0.13,CN\C(NCCSCC1=CC=C(C[N+](C)(C)[O-])O1)=C/[N+]([O-])=O,"InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+",DFJVUWAHTQPQCV-MDWZMJQESA-N,C13H22N4O4S,330.1362,3033888,-,,,,Pharmaceutical,Transformation product,,,,,,TP,196,Ranitidine,positive,15.9949,O1,0.22,n-oxidation
138,2-Aminobenzimidazole,934-32-7,CAS_RN:934-32-7,0.14,NC1=NC2=C(N1)C=CC=C2,"InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)",JWYUFVNJZUSCSM-UHFFFAOYSA-N,C7H7N3,133.064,13624,DTXSID1024465,,,,Pesticide,Fungicide,Benzimidazole fungicides,Transformation product,,,,TP,278,Carbendazim,positive,-58.0055,C-2H-2O-2,0.46,carbamyl derivative
142,Propazine-2-hydroxy,7374-53-0,CAS_RN:7374-53-0,0.41,CC(C)NC1=NC(=O)N=C(NC(C)C)N1,"InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)",RUOTUMSRCIMLJK-UHFFFAOYSA-N,C9H17N5O,211.1433,135461611,DTXSID40224061,Prometon-Hydroxy,,,Pesticide,Herbicide,Triazine herbicides,Methoxytriazine herbicides,Transformation product,,,TP,132,Prometon,positive,-14.0157,C-1H-2,0.25,demethylation
150,Trinexapac acid,104273-73-6,CAS_RN:104273-73-6,-4.17,OC(=O)C1CC(=O)C(C(=O)C2CC2)C(=O)C1,"InChI=1S/C11H12O5/c12-7-3-6(11(15)16)4-8(13)9(7)10(14)5-1-2-5/h5-6,9H,1-4H2,(H,15,16)",UNMYTEORJFXQBK-UHFFFAOYSA-N,C11H12O5,224.0685,17990286,-,Trinexapac-acid,,,Pesticide,Transformation product,,,,,,TP,151,Trinexapac-ethyl,positive,-28.0313,C-2H-4,0.37,deethylation
299,N4-Acetylsulfamethoxazole,21312-10-7,CAS_RN:21312-10-7,0.10,CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1,"InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)",GXPIUNZCALHVBA-UHFFFAOYSA-N,C12H13N3O4S,295.0627,65280,DTXSID8049044,,,,Pharmaceutical,Transformation product,,,,,J01EC01,TP,298,Sulfamethoxazole,positive,42.0106,C2H2O1,0.27,acetylation
304,Isoproturon-monodemethyl,34123-57-4,CAS_RN:34123-57-4,2.35,CNC(=O)NC1=CC=C(C=C1)C(C)C,"InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)",DOULWWSSZVEPIN-UHFFFAOYSA-N,C11H16N2O,192.1263,182167,DTXSID90891449,1-(4-Isoprophenyl)-3-methylurea,,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,Transformation product,,,TP,286,Isoproturon,positive,-14.0156,C-1H-2,0.13,demethylation
309,Atrazine-desethyl,6190-65-4,CAS_RN:6190-65-4,1.54,CC(C)NC1=NC(N)=NC(Cl)=N1,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",DFWFIQKMSFGDCQ-UHFFFAOYSA-N,C6H10ClN5,187.0625,22563,DTXSID5037494,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,288,Atrazine,positive,-28.0313,C-2H-4,0.23,deethylation
347,Terbutylazine-2-hydroxy,66753-07-9,CAS_RN:66753-07-9,0.28,CCNC1=NC(=O)N=C(NC(C)(C)C)N1,"InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)",OYTCZOJKXCTBHG-UHFFFAOYSA-N,C9H17N5O,211.1433,135495928,DTXSID20216888,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,284,Terbutylazine,positive,-17.9661,H1O1Cl-1,0.26,dehalogenation
325,(3-Phenoxyphenyl)methanol,13826-35-2,CAS_RN:13826-35-2,2.71,OCC1=CC=CC(OC2=CC=CC=C2)=C1,"InChI=1S/C13H12O2/c14-10-11-5-4-8-13(9-11)15-12-6-2-1-3-7-12/h1-9,14H,10H2",KGANAERDZBAECK-UHFFFAOYSA-N,C13H12O2,200.0837,26295,DTXSID7027756,,,,Pesticide,Insecticide,Pyrethroid insecticides,Pyrethroid ester insecticides,Transformation product,,,TP,3074,Permethrin,positive,-189.9952,C-8H-8O-1Cl-2,0.69,ester cleavage
326,3-Phenoxybenzoic acid,3739-38-6,CAS_RN:3739-38-6,0.11,OC(=O)c1cccc(Oc2ccccc2)c1,"InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)",NXTDJHZGHOFSQG-UHFFFAOYSA-N,C13H10O3,214.063,19539,DTXSID1038321,,,,Pesticide,Insecticide,Pyrethroid insecticides,Pyrethroid ester insecticides,Transformation product,,,TP,3074,Permethrin,positive,-176.0159,C-8H-10Cl-2,0.70,multiple
330,"2,4-dimethylphenylformamide",60397-77-5,CAS_RN:60397-77-5,2.19,CC1=CC(C)=C(NC=O)C=C1,"InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11)",JOFDPSBOUCXJCC-UHFFFAOYSA-N,C9H11NO,149.0841,92363,DTXSID6037697,,,,Pesticide,Insecticide,Formamidine insecticides,Transformation product,,,,TP,107,Amitraz,positive,-144.1051,C-10H-12N-2O1,0.80,formamidine derivatibe
331,"N'-(2,4-Dimethylphenyl)-N-methylformamidine",33089-74-6,CAS_RN:33089-74-6,0.81,CN=CNC1=CC=C(C)C=C1C,"InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)",JIIOLEGNERQDIP-UHFFFAOYSA-N,C10H14N2,162.1157,36326,DTXSID1037696,,,,Pesticide,Insecticide,Formamidine insecticides,Transformation product,,,,TP,107,Amitraz,positive,-131.0735,C-9H-9N-1,0.76,formamidine derivatibe
335,Norfluoxetine,56161-73-0,CAS_RN:56161-73-0,1.16,NCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,"InChI=1S/C16H16F3NO/c17-16(18,19)13-6-8-14(9-7-13)21-15(10-11-20)12-4-2-1-3-5-12/h1-9,15H,10-11,20H2",WIQRCHMSJFFONW-UHFFFAOYSA-N,C16H16F3NO,295.1184,4541,DTXSID80866540,,,,Pharmaceutical,Transformation product,,,,,,TP,334,Fluoxetine,positive,-14.0156,C-1H-2,0.09,demethylation
337,Fenofibric acid,42017-89-0,CAS_RN:42017-89-0,0.98,CC(C)(OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1)C(O)=O,"InChI=1S/C17H15ClO4/c1-17(2,16(20)21)22-14-9-5-12(6-10-14)15(19)11-3-7-13(18)8-4-11/h3-10H,1-2H3,(H,20,21)",MQOBSOSZFYZQOK-UHFFFAOYSA-N,C17H15ClO4,318.0659,64929,DTXSID8041030,,,,Pharmaceutical,Cardiovascular system,Lipid modifying agents,"Lipid modifying agents, plain",Fibrates,Transformation product,C10AB05,TP,336,Fenofibrate,positive,-42.0469,C-3H-6,0.37,desisopropyl
341,"N,N-Dimethylsulfamide",3984-14-3,CAS_RN:3984-14-3,-1.54,CN(C)S(N)(=O)=O,"InChI=1S/C2H8N2O2S/c1-4(2)7(3,5)6/h1-2H3,(H2,3,5,6)",QMHAHUAQAJVBIW-UHFFFAOYSA-N,C2H8N2O2S,124.0306,134472,DTXSID3074735,,,,Pesticide,Fungicide,Amide fungicides,Phenylsulfamide fungicides,Transformation product,,,TP,297,Dichlofluanid,positive,-207.9317,C-7H-3S-1Cl-2F-1,0.94,cleavage
502,Metolachlor ESA,171118-09-5,CAS_RN:171118-09-5,-0.26,CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CS(O)(=O)=O,"InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)",CIGKZVUEZXGYSV-UHFFFAOYSA-N,C15H23N1O5S1,329.1297,6426849,DTXSID1037567,Metolachlor-ESA,,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,Chloroacetanilide herbicides,Transformation product,,TP,268,Metolachlor,positive,45.9958,H1O3S1Cl-1,0.52,ESA
659,Oseltamivir acid,187227-45-8,CAS_RN:187227-45-8,-1.84,CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O,"InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1",NENPYTRHICXVCS-YNEHKIRRSA-N,C14H24N2O4,284.1736,449381,DTXSID50171996,Oseltamivir-carboxylate,,,Pharmaceutical,Transformation product,,,,,J05AH02,TP,658,Oseltamivir,positive,-28.0313,C-2H-4,0.31,deethylation
663,Flufenacet ESA,201668-32-8,CAS_RN:201668-32-8,-1.19,CC(C)N(C(=O)CS(O)(=O)=O)C1=CC=C(F)C=C1,"InChI=1S/C11H14FNO4S/c1-8(2)13(11(14)7-18(15,16)17)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H,15,16,17)",SZCMHDLOUVZYST-UHFFFAOYSA-N,C11H14F1NO4S1,275.0628,16212225,DTXSID60891451,Flufenacet-ESA,,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,Transformation product,,,TP,709,Flufenacet,positive,-88.0037,C-3H1F-3N-2O2,0.72,ESA
664,Flufenacet OXA,201668-31-7,CAS_RN:201668-31-7,-1.52,CC(C)N(C(=O)C(O)=O)C1=CC=C(F)C=C1,"InChI=1S/C11H12FNO3/c1-7(2)13(10(14)11(15)16)9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H,15,16)",FFKNXXCOXIZLJD-UHFFFAOYSA-N,C11H12F1N1O3,225.0801,16212222,DTXSID2037552,Flufenacet-OXA,Flufenacet oxalate,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,Transformation product,,,TP,709,Flufenacet,positive,-137.9864,C-3H-1F-3N-2O1S-1,0.72,OXA
665,Propachlor ESA,123732-85-4,CAS_RN:123732-85-4,-1.33,CC(C)N(C(=O)CS(O)(=O)=O)C1=CC=CC=C1,"InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)",BFSZJLBDHMMCAH-UHFFFAOYSA-N,C11H15N1O4S1,257.0722,16212221,DTXSID20891452,Propachlor-ESA,,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,Chloroacetanilide herbicides,Transformation product,,TP,708,Propachlor,positive,45.9958,H1O3S1Cl-1,0.62,ESA
666,Propachlor OXA,70628-36-3,CAS_RN:70628-36-3,-1.59,CC(C)N(C(=O)C(O)=O)C1=CC=CC=C1,"InChI=1S/C11H13NO3/c1-8(2)12(10(13)11(14)15)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,14,15)",HYHJOUPYTUBFIX-UHFFFAOYSA-N,C11H13N1O3,207.0895,155385,DTXSID8037592,Propachlor-OXA,Propachlor oxalate,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,Chloroacetanilide herbicides,Transformation product,,TP,708,Propachlor,positive,-3.9869,H-1O2Cl-1,0.54,OXA
698,Chloridazone-desphenyl,6339-19-1,CAS_RN:6339-19-1,-0.78,NC1=C(Cl)C(=O)NN=C1,"InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)",FEWPCPCEGBPTAL-UHFFFAOYSA-N,C4H4ClN3O,145.0043,95827,DTXSID50212792,,,,Pesticide,Herbicide,Pyridazinone herbicides,Transformation product,,,,TP,88,Chloridazon,positive,-76.0313,C-6H-4,0.66,multiple
697,Atenolol acid,56392-14-4,CAS_RN:56392-14-4,-1.24,CC(C)NCC(O)COC1=CC=C(CC(O)=O)C=C1,"InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)",PUQIRTNPJRFRCZ-UHFFFAOYSA-N,C14H21N1O4,267.1471,62936,DTXSID70881080,Metoprolol acid,,,Pharmaceutical,Cardiovascular system,Beta blocker,"Beta blocking agents, selective",Transformation product,,C07AB03,TP,169,Atenolol,positive,0.9841,H-1N-1O1,0.23,amide hydrolysis
697,Atenolol acid,56392-14-4,CAS_RN:56392-14-4,-1.24,CC(C)NCC(O)COC1=CC=C(CC(O)=O)C=C1,"InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)",PUQIRTNPJRFRCZ-UHFFFAOYSA-N,C14H21N1O4,267.1471,62936,DTXSID70881080,Metoprolol acid,,,Pharmaceutical,Cardiovascular system,Beta blocker,"Beta blocking agents, selective",Transformation product,,C07AB03,TP,172,Metoprolol,positive,-0.0363,C-1H-4O1,0.32,oxidation
699,Chloridazone-methyl-desphenyl,17254-80-7,CAS_RN:17254-80-7,-0.55,CN1N=CC(N)=C(Cl)C1=O,"InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3",XNSGCNYTNLWRKM-UHFFFAOYSA-N,C5H6ClN3O,159.0199,594330,DTXSID80891453,,,,Pesticide,Herbicide,Pyridazinone herbicides,Transformation product,,,,TP,88,Chloridazon,positive,-62.0157,C-5H-2,0.65,desphenyl
706,Metazachlor OXA,1231244-60-2,CAS_RN:1231244-60-2,-1.05,Cc1cccc(C)c1N(Cn1cccn1)C(=O)C(O)=O,"InChI=1S/C14H15N3O3/c1-10-5-3-6-11(2)12(10)17(13(18)14(19)20)9-16-8-4-7-15-16/h3-8H,9H2,1-2H3,(H,19,20)",PHMHHVKFXZNTKU-UHFFFAOYSA-N,C14H15N3O3,273.1113,86290103,DTXSID00891455,Metazachlor-OXA,,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,Chloroacetanilide herbicides,Transformation product,,TP,269,Metazachlor,positive,-3.9869,H-1O2Cl-1,0.42,OXA
2649,"2',2'-Difluorodeoxyuridine",114248-23-6,CAS_RN:114248-23-6,-1.08,C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)(F)F,"InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)",FIRDBEQIJQERSE-UHFFFAOYSA-N,C9H10F2N2O5,264.0558,13922189,-,,,,Pharmaceutical,Antineoplastic and immunomodulating agents,Antineoplastic agents,Antimetabolites,Pyrimidine analogues,Transformation product,L01BC05,TP,2603,Gemcitabine,positive,0.984,H-1N-1O1,0.16,amide hydrolysis
2535,Dimethachlor ESA,,,-1.12,COCCN(C(=O)CS(O)(=O)=O)c1c(C)cccc1C,"InChI=1S/C13H19NO5S/c1-10-5-4-6-11(2)13(10)14(7-8-19-3)12(15)9-20(16,17)18/h4-6H,7-9H2,1-3H3,(H,16,17,18)",RVSCDWJKJDBFRS-UHFFFAOYSA-N,C13H19NO5S,301.0984,86290104,DTXSID20891457,Dimethachlor-ESA,,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,Chloroacetanilide herbicides,Transformation product,,TP,707,Dimethachlor,positive,45.9958,H1O3S1Cl-1,0.55,ESA
2536,Dimethachlor OXA,1086384-49-7,CAS_RN:1086384-49-7,-1.36,COCCN(C(=O)C(O)=O)c1c(C)cccc1C,"InChI=1S/C13H17NO4/c1-9-5-4-6-10(2)11(9)14(7-8-18-3)12(15)13(16)17/h4-6H,7-8H2,1-3H3,(H,16,17)",MHGMSAFPNAKIRZ-UHFFFAOYSA-N,C13H17NO4,251.1158,86290105,DTXSID80891458,Dimethachlor-OXA,,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,Chloroacetanilide herbicides,Transformation product,,TP,707,Dimethachlor,positive,-3.9868,H-1O2Cl-1,0.47,OXA
845,4-Aminoantipyrine,83-07-8,CAS_RN:83-07-8,0.33,CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",RLFWWDJHLFCNIJ-UHFFFAOYSA-N,C11H13N3O1,203.1059,2151,DTXSID8048860,4-Aminopyrine,,4-AA,Pharmaceutical,Nervous System,Analgesic,Pyrazolones,Transformation product,,N02BB03,TP,702,Aminopyrine,positive,-28.0313,C-2H-4,0.32,didesmethyl
916,"Carbamazepine-10,11-epoxide",36507-30-9,CAS_RN:36507-30-9,1.97,NC(=O)N1C2=C(C=CC=C2)C2OC2C2=C1C=CC=C2,"InChI=1S/C15H12N2O2/c16-15(18)17-11-7-3-1-5-9(11)13-14(19-13)10-6-2-4-8-12(10)17/h1-8,13-14H,(H2,16,18)",ZRWWEEVEIOGMMT-UHFFFAOYSA-N,C15H12N2O2,252.0899,2555,DTXSID60891456,,,,Pharmaceutical,Nervous System,Antiepileptic,Carboxamide derivatives,Transformation product,,N03AF01,TP,194,Carbamazepine,positive,15.9949,O1,0.11,epoxidation
992,Iminostilbene,256-96-2,CAS_RN:256-96-2,3.78,N1C2=C(C=CC=C2)C=CC2=C1C=CC=C2,"InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H",LCGTWRLJTMHIQZ-UHFFFAOYSA-N,C14H11N1,193.0891,9212,DTXSID90871625,,,,Pharmaceutical,Nervous System,Antiepileptic,Carboxamide derivatives,Transformation product,,N03AF01,TP,194,Carbamazepine,positive,-43.0059,C-1H-1N-1O-1,0.35,urea derivative
1034,N-Desvenlafaxine,149289-30-5,CAS_RN:149289-30-5,-0.30,CNCC(C1=CC=C(OC)C=C1)C1(O)CCCCC1,"InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3",MKAFOJAJJMUXLW-UHFFFAOYSA-N,C16H25N1O2,263.1885,3501942,DTXSID20881050,N-Desmethylvenlafaxine,,,Pharmaceutical,Nervous System,Psychoanaleptics,Antidepressant,Other antidepressants,Transformation product,N06AX16,TP,645,Venlafaxine,positive,-14.0157,C-1H-2,0.17,demethylation
1038,4-Formylaminoantipyrine,1672-58-8,CAS_RN:1672-58-8,0.11,CN1N(C(=O)C(NC=O)=C1C)C1=CC=CC=C1,"InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)",WSJBSKRPKADYRQ-UHFFFAOYSA-N,C12H13N3O2,231.1008,72666,DTXSID10168241,,,4-FAA,Pharmaceutical,Nervous System,Analgesic,Pyrazolones,Transformation product,,N02BB03,TP,702,Aminopyrine,positive,-0.0364,C-1H-4O1,0.30,oxidation
1053,O-Desvenlafaxine,93413-62-8,CAS_RN:93413-62-8,0.69,CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1,"InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3",KYYIDSXMWOZKMP-UHFFFAOYSA-N,C16H25N1O2,263.1885,125017,DTXSID40869118,O-Desmethylvenlafaxine,,,Pharmaceutical,Nervous System,Psycholeptics,Antidepressant,Transformation product,,N06AX23,TP,645,Venlafaxine,positive,-14.0157,C-1H-2,0.15,demethylation
2657,"N,O-Didesvenlafaxine",135308-74-6,CAS_RN:135308-74-6,-0.43,CNCC(C1=CC=C(O)C=C1)C1(O)CCCCC1,"InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3",MMSWXJSQCAEDLK-UHFFFAOYSA-N,C15H23N1O2,249.1729,3451347,DTXSID10891441,"N,O-Didesmethylvenlafaxine",,,Pharmaceutical,Nervous System,Psychoanaleptics,Antidepressant,Transformation product,,N06AX16,TP,645,Venlafaxine,positive,-28.0313,C-2H-4,0.29,didesmethyl
2637,D617,34245-14-2,CAS_RN:34245-14-2,-0.10,CNCCCC(C#N)(C(C)C)C1=CC(OC)=C(OC)C=C1,"InChI=1S/C17H26N2O2/c1-13(2)17(12-18,9-6-10-19-3)14-7-8-15(20-4)16(11-14)21-5/h7-8,11,13,19H,6,9-10H2,1-5H3",WLOBUUJURNEQCL-UHFFFAOYSA-N,C17H26N2O2,290.1994,93168,DTXSID40891459,,,,Pharmaceutical,Cardiovascular system,Calcium channel blockers,Selective calcium channel blockers with direct cardiac effects,Phenylalkylamine derivatives,Transformation product,C08DA01,TP,674,Verapamil,positive,-164.0838,C-10H-12O-2,0.62,tertiary amine cleavage
2658,"N,N-Didesvenlafaxine",93413-77-5,CAS_RN:93413-77-5,-0.41,COC1=CC=C(C=C1)C(CN)C1(O)CCCCC1,"InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3",SUQHIQRIIBKNOR-UHFFFAOYSA-N,C15H23N1O2,249.1729,9795857,DTXSID50891440,"N,N-Didesmethylvenlafaxine",,,Pharmaceutical,Nervous System,Psychoanaleptics,Antidepressant,Transformation product,,N06AX16,TP,645,Venlafaxine,positive,-28.0313,C-2H-4,0.25,didesmethyl
2701,"Carbamazepine-10,11-dihydro-10,11-dihydroxy",58955-93-4,CAS_RN:58955-93-4,0.81,NC(=O)N1C2=C(C=CC=C2)[C@H](O)[C@@H](O)C2=C1C=CC=C2,"InChI=1S/C15H14N2O3/c16-15(20)17-11-7-3-1-5-9(11)13(18)14(19)10-6-2-4-8-12(10)17/h1-8,13-14,18-19H,(H2,16,20)/t13-,14-/m0/s1",PRGQOPPDPVELEG-KBPBESRZSA-N,C15H14N2O3,270.1004,114725,DTXSID10891461,,,,Pharmaceutical,Antiepileptic,Transformation product,,,,,TP,194,Carbamazepine,positive,34.0054,H2O2,0.35,dihydroxylation
2705,Diazoxon,962-58-3,CAS_RN:962-58-3,3.38,CCOP(=O)(OCC)OC1=NC(=NC(C)=C1)C(C)C,"InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3",VBLJFQYCTRKKKF-UHFFFAOYSA-N,C12H21N2O4P1,288.1239,13754,DTXSID5037523,,,,Pesticide,Insecticide,Organophosphorus insecticides,Organothiophosphate insecticides,Heterocyclic organothiophosphate insecticides,Transformation product,,TP,293,Diazinon,positive,-15.9772,O1S-1,0.00,desulphuration
2734,Azoxystrobin acid,1185255-09-7,CAS_RN:1185255-09-7,0.55,CO\C=C(\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,"InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+",IKCXDZCEWZARFL-FOWTUZBSSA-N,C21H15N3O5,389.1012,66685656,DTXSID10891507,,,,Pesticide,Fungicide,Transformation product,,,,,TP,89,Azoxystrobin,positive,-14.0156,C-1H-2,0.21,demethylation
2706,Pyrimidinol,2814-20-2,CAS_RN:2814-20-2,0.59,CC(C)C1=NC(=O)C=C(C)N1,"InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)",AJPIUNPJBFBUKK-UHFFFAOYSA-N,C8H12N2O1,152.095,135444498,DTXSID1027502,,,,Pesticide,Insecticide,Organophosphorus insecticides,Organothiophosphate insecticides,Heterocyclic organothiophosphate insecticides,Transformation product,,TP,293,Diazinon,positive,-152.0061,C-4H-9O-2P-1S-1,0.67,multiple
2708,AMDOPH,519-65-3,CAS_RN:519-65-3,0.09,CN(C)C(=O)C(=O)N(N(C)C(C)=O)C1=CC=CC=C1,"InChI=1S/C13H17N3O3/c1-10(17)15(4)16(11-8-6-5-7-9-11)13(19)12(18)14(2)3/h5-9H,1-4H3",IRTZMJWVZQYURE-UHFFFAOYSA-N,C13H17N3O3,263.127,68214,DTXSID00199862,Dioxypyramidon,,,Pharmaceutical,Nervous System,Analgesic,Pyrazolones,Transformation product,,,TP,702,Aminopyrine,positive,31.9898,O2,0.67,oxidation
2795,Valsartan acid,164265-78-5,CAS_RN:164265-78-5,0.29,OC(=O)C1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,"InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)",USAWIVMZUYOXCF-UHFFFAOYSA-N,C14H10N4O2,266.0804,19388302,DTXSID20881090,,,,Pharmaceutical,Transformation product,,,,,,TP,2583,Valsartan,positive,-169.1466,C-10H-19N-1O-1,0.61,multiple
2795,Valsartan acid,164265-78-5,CAS_RN:164265-78-5,0.29,OC(=O)C1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,"InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)",USAWIVMZUYOXCF-UHFFFAOYSA-N,C14H10N4O2,266.0804,19388302,DTXSID20881090,,,,Pharmaceutical,Transformation product,,,,,,TP,2794,Losartan,positive,-156.0818,C-8H-13N-2O1Cl-1,0.61,multiple
2795,Valsartan acid,164265-78-5,CAS_RN:164265-78-5,0.29,OC(=O)C1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,"InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)",USAWIVMZUYOXCF-UHFFFAOYSA-N,C14H10N4O2,266.0804,19388302,DTXSID20881090,,,,Pharmaceutical,Transformation product,,,,,,TP,2804,Candesartan,positive,-174.0793,C-10H-10N-2O-1,0.61,multiple
2795,Valsartan acid,164265-78-5,CAS_RN:164265-78-5,0.29,OC(=O)C1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,"InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)",USAWIVMZUYOXCF-UHFFFAOYSA-N,C14H10N4O2,266.0804,19388302,DTXSID20881090,,,,Pharmaceutical,Transformation product,,,,,,TP,2774,Irbesartan,positive,-162.1521,C-11H-18N-2O1,0.62,multiple
2798,1-Methylbenzotriazole,13351-73-0,CAS_RN:13351-73-0,1.42,CN1N=NC2=CC=CC=C12,"InChI=1S/C7H7N3/c1-10-7-5-3-2-4-6(7)8-9-10/h2-5H,1H3",HXQHRUJXQJEGER-UHFFFAOYSA-N,C7H7N3,133.064,25902,DTXSID40158150,1-Methyl-benzotriazole,,,Corrosion inhibitor,Transformation product,,,,,,TP,166,1H-Benzotriazole,positive,14.0157,C1H2,0.33,methylation
3257,"4-Amino-6-chloro-1,3-benzenedisulfonamide",121-30-2,CAS_RN:121-30-2,-1.04,NC1=C(C=C(C(Cl)=C1)S(N)(=O)=O)S(N)(=O)=O,"InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)",IHJCXVZDYSXXFT-UHFFFAOYSA-N,C6H8ClN3O4S2,284.9645,67136,DTXSID1059521,,,,Pharmaceutical,Transformation product,,,,,,TP,2610,Hydrochlorothiazide,positive,-12,C-1,0.15,Rearrangement
3271,Pargyline-N-oxide,74796-01-3,CAS_RN:74796-01-3,1.02,C[N+]([O-])(CC#C)CC1=CC=CC=C1,"InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3",NZCJCBZLNHDNCR-UHFFFAOYSA-N,C11H13NO,175.0997,173313,DTXSID30891509,,,,Pharmaceutical,Transformation product,,,,,,TP,3004,Pargyline,positive,15.9949,O1,0.36,n-oxidation
3277,Normianserin,76134-77-5,CAS_RN:76134-77-5,1.62,C1CN2C(CN1)C3=CC=CC=C3CC4=CC=CC=C42,"InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2",ZBILSSSEXRZGKS-UHFFFAOYSA-N,C17H18N2,250.147,115194,DTXSID20891477,Desmethylmianserin,,,Pharmaceutical,Transformation product,,,,,,TP,3274,Mianserin,positive,-14.0156,C-1H-2,0.19,demethylation
3278,Mianserin-N-oxide,62510-46-7,CAS_RN:62510-46-7,2.71,C[N+]1([O-])CCN2C(C1)C1=CC=CC=C1CC1=CC=CC=C21,"InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3",VVDXWJOYXVNLLQ-UHFFFAOYSA-N,C18H20N2O,280.1576,3085244,DTXSID70891482,,,,Pharmaceutical,Transformation product,,,,,,TP,3274,Mianserin,positive,15.995,O1,0.25,n-oxidation
3279,Lidocaine-N-oxide,2903-45-9,CAS_RN:2903-45-9,1.72,CC[N+]([O-])(CC)CC(=O)NC1=C(C)C=CC=C1C,"InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",YDVXPJXUHRROBA-UHFFFAOYSA-N,C14H22N2O2,250.1681,3036923,DTXSID30183274,,,,Pharmaceutical,Transformation product,,,,,,TP,2572,Lidocaine,positive,15.9949,O1,0.28,n-oxidation
3280,Nornicotine,5746-86-1,CAS_RN:5746-86-1,-1.97,C1CNC(C1)C1=CC=CN=C1,"InChI=1S/C9H12N2/c1-3-8(7-10-5-1)9-4-2-6-11-9/h1,3,5,7,9,11H,2,4,6H2",MYKUKUCHPMASKF-UHFFFAOYSA-N,C9H12N2,148.1,412,-,,,,Natural product,Stimulants,Transformation product,,,,,TP,3008,Nicotine,positive,-14.0157,C-1H-2,0.26,demethylation
3281,Nordeprenyl,18913-84-3,CAS_RN:18913-84-3,0.43,CC(CC1=CC=CC=C1)NCC#C,"InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3",UUFAJPMQSFXDFR-UHFFFAOYSA-N,C12H15N,173.1204,200718,DTXSID30891483,,,,Pharmaceutical,Transformation product,,,,,,TP,3275,Deprenyl,positive,-14.0157,C-1H-2,0.24,demethylation
3282,Cotinine,486-56-6,CAS_RN:486-56-6,0.21,CN1C(CCC1=O)C1=CN=CC=C1,"InChI=1S/C10H12N2O/c1-12-9(4-5-10(12)13)8-3-2-6-11-7-8/h2-3,6-7,9H,4-5H2,1H3",UIKROCXWUNQSPJ-UHFFFAOYSA-N,C10H12N2O,176.095,408,DTXSID6047577,,,,Natural product,Stimulants,Transformation product,,,,,TP,3008,Nicotine,positive,13.9793,H-2O1,0.14,oxidation
3310,Tramadol N-oxide,147441-56-3,CAS_RN:147441-56-3,1.33,COC1=CC=CC(=C1)C1(O)CCCCC1C[N+](C)(C)[O-],"InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3",HBXKSXMNNGHBEA-UHFFFAOYSA-N,C16H25NO3,279.1834,22016064,-,,,,Pharmaceutical,Transformation product,,,,,,TP,2567,Tramadol,positive,15.9949,O1,0.24,n-oxidation
3312,Gabapentin Related Compound E,67950-95-2,CAS_RN:67950-95-2,-2.34,OC(=O)CC1(CCCCC1)C(O)=O,"InChI=1S/C9H14O4/c10-7(11)6-9(8(12)13)4-2-1-3-5-9/h1-6H2,(H,10,11)(H,12,13)",SDAXMMUAZRUWNL-UHFFFAOYSA-N,C9H14O4,186.0892,260003,DTXSID50218158,,,,Pharmaceutical,Transformation product,,,,,,TP,2561,Gabapentin,positive,14.9633,H-3O2N-1,0.43,amine oxidation
2899,1-Hydroxybenzotriazole,2592-95-2,CAS_RN:2592-95-2,0.27,ON1N=NC2=C1C=CC=C2,"InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H",ASOKPJOREAFHNY-UHFFFAOYSA-N,C6H5N3O,152.0698,75771,DTXSID3044627,1-Hydroxy-Benzotriazole,,,Corrosion inhibitor,Transformation product,,,,,,TP,166,1H-Benzotriazole,positive,33.0215,O1,0.23,oxidation
2900,4-Hydroxybenzotriazole,26725-51-9,CAS_RN:26725-51-9,-0.27,O=C1C=CC=C2NNN=C12,"InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,7,9H",NPZTUJOABDZTLV-UHFFFAOYSA-N,C6H5N3O,135.0433,135399369,-,4-Hydroxy-Benzotriazole,,,Corrosion inhibitor,Transformation product,,,,,,TP,166,1H-Benzotriazole,positive,15.995,O1,0.25,oxidation
2823,Benzoylecgonine,519-09-5,CAS_RN:519-09-5,-0.60,CN1C2CCC1[C@H]([C@H](C2)OC(=O)C1=CC=CC=C1)C(O)=O,"InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11?,12?,13-,14+/m0/s1",GVGYEFKIHJTNQZ-CLRIEMFWSA-N,C16H19NO4,289.1314,442997,-,,,,Pharmaceutical,Anaesthetic,Transformation product,,,,,TP,2817,Cocaine,positive,-14.0157,C-1H-2,0.28,demethylation
2825,"2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine",30223-73-5,CAS_RN:30223-73-5,2.04,C\C=C1/N(C)C(C)CC1(C1=CC=CC=C1)C1=CC=CC=C1,"InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4-",AJRJPORIQGYFMT-PVOVUMCXSA-N,C20H23N,277.183,5378015,-,,,EDDP,Pharmaceutical,Anaesthetic,Transformation product,,,,,TP,2828,Methadone,positive,-32.0263,C-1H-4O-1,0.23,Rearrangement
2953,Methiocarb sulfoxide,2635-10-1,CAS_RN:2635-10-1,1.23,CNC(=O)OC1=CC(C)=C(C(C)=C1)S(C)=O,"InChI=1S/C11H15NO3S/c1-7-5-9(15-11(13)12-3)6-8(2)10(7)16(4)14/h5-6H,1-4H3,(H,12,13)",FNCMBMZOZQAWJA-UHFFFAOYSA-N,C11H15NO3S,241.0773,17521,DTXSID8042139,Methiocarb-sulfoxide,,,Pesticide,Transformation product,,,,,,TP,2937,Methiocarb,positive,15.995,O1,0.13,sulphoxidation
2955,Thiacloprid-amide,676228-91-4,CAS_RN:676228-91-4,1.06,NC(=O)N=C1SCCN1CC1=CN=C(Cl)C=C1,"InChI=1S/C10H11ClN4OS/c11-8-2-1-7(5-13-8)6-15-3-4-17-10(15)14-9(12)16/h1-2,5H,3-4,6H2,(H2,12,16)",LEZHOZPJYAQQNU-UHFFFAOYSA-N,C10H11ClN4OS,270.0342,86222983,-,,,,Pesticide,Insecticide,Transformation product,,,,,TP,2954,Thiacloprid,positive,18.0106,H2O1,0.21,oxidation
2956,Imidacloprid-urea,120868-66-8,CAS_RN:120868-66-8,0.47,ClC1=NC=C(CN2CCNC2=O)C=C1,"InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14)",ADWTYURAFSWNSU-UHFFFAOYSA-N,C9H10ClN3O,211.0512,15390532,DTXSID1037563,,,,Pesticide,Insecticide,Transformation product,,,,,TP,2709,Imidacloprid,positive,-44.0011,N-2O-1,0.41,Nitroguanidine derivative
2862,"2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine",161599-46-8,CAS_RN:161599-46-8,-0.67,CC1OC(C(OC(C)=O)C1OC(C)=O)N1C=C(F)C(N)=NC1=O,"InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)",NWJBWNIUGNXJGO-UHFFFAOYSA-N,C13H16FN3O6,329.1023,19002620,-,,,,Pharmaceutical,Transformation product,,,,,,TP,2845,Capecitabine,positive,-30.047,C-2H-6,0.46,multiple
3059,Imidacloprid-desnitro,115970-17-7,CAS_RN:115970-17-7,-1.72,NC1=NCCN1CC1=CN=C(Cl)C=C1,"InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12)",UEQZFAGVRGWPDK-UHFFFAOYSA-N,C9H11ClN4,210.0672,10130527,DTXSID90436011,,,,Pesticide,Insecticide,Transformation product,,,,,TP,2709,Imidacloprid,positive,-44.9851,H1N-1O-2,0.22,desnitro
3184,1H-Benzotriazole-5-carboxylic acid,23814-12-2,CAS_RN:23814-12-2,-2.24,OC(=O)C1=CC2=NNN=C2C=C1,"InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)",GUOVBFFLXKJFEE-UHFFFAOYSA-N,C7H5N3O2,163.0382,72917,DTXSID10881049,,,,Corrosion inhibitor,Transformation product,,,,,,TP,2791,4-Methylbenzotriazole,positive,29.9742,H-2O2,0.53,oxidation
3186,"1H-1,2,3-triazole-5-OH",930-33-6,CAS_RN:930-33-6,-1.37,O=C1NNC=N1,"InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)",LZTSCEYDCZBRCJ-UHFFFAOYSA-N,C2H3N3O,85.0276,135436542,DTXSID8074572,,,,Corrosion inhibitor,Transformation product,,,,,,TP,3185,"1H-1,2,3-triazole",positive,15.9949,O1,0.39,oxidation
3381,Cetirizine N-oxide,1076199-80-8,CAS_RN:1076199-80-8,-0.69,OC(=O)COCC[N+]1([O-])CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,"InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)",IVDOUUOLLFEMJQ-UHFFFAOYSA-N,C21H25ClN2O4,404.1503,45038602,DTXSID90891484,,,,Pharmaceutical,Antihistamine,Transformation product,,,,,TP,2772,Cetirizine,positive,15.9949,O1,0.17,n-oxidation
3383,1-[(4-Chlorophenyl)phenylmethyl]piperazine,303-26-4,CAS_RN:303-26-4,1.59,ClC1=CC=C(C=C1)C(N1CCNCC1)C1=CC=CC=C1,"InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2",UZKBSZSTDQSMDR-UHFFFAOYSA-N,C17H19ClN2,286.1237,9340,DTXSID00891490,,,,Pharmaceutical,Transformation product,,,,,,TP,2772,Cetirizine,positive,-102.0317,C-4H-6O-3,0.58,tertiary amine cleavage
3384,3-[(4-chlorobenzoyl)amino]propanoic acid,440341-75-3,CAS_RN:440341-75-3,-1.71,OC(=O)CCNC(=O)C1=CC=C(Cl)C=C1,"InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14)",ZCGLNFAUVVHTQO-UHFFFAOYSA-N,C10H10ClNO3,227.0349,1235725,DTXSID80891493,,,,Pharmaceutical,Transformation product,,,,,,TP,209,Bezafibrate,positive,-134.0732,C-9H-10O-1,0.72,Rearrangement
3396,Venlafaxine N-oxide,1094598-37-4,CAS_RN:1094598-37-4,1.61,OC1(C(C2=CC=C(OC)C=C2)C[N+](C)(C)[O-])CCCCC1,"InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",LASJEFFANGIOGZ-UHFFFAOYSA-N,C17H27NO3,293.1991,76559643,DTXSID90891489,,,,Pharmaceutical,Transformation product,,,,,,TP,645,Venlafaxine,positive,15.9949,O1,0.23,n-oxidation
3397,4'-Hydroxydiclofenac,64118-84-9,CAS_RN:64118-84-9,0.89,OC(=O)CC1=C(NC2=C(Cl)C=C(O)C=C2Cl)C=CC=C1,"InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)",KGVXVPRLBMWZLG-UHFFFAOYSA-N,C14H11Cl2NO3,311.0116,116545,DTXSID40214326,4'-Hydroxy Diclofenac,,,Pharmaceutical,Transformation product,,,,,,TP,201,Diclofenac,positive,15.9949,O1,0.16,oxidation
3398,N-Bisdesmethyltramadol,931115-27-4,CAS_RN:931115-27-4,-0.88,COC1=CC=CC(=C1)C1(O)CCCCC1CN,"InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3",QNPPIKMBCJUUTG-UHFFFAOYSA-N,C14H21NO2,235.1572,3056578,DTXSID40891510,N-Bisdesmethyl Tramadol,,,Pharmaceutical,Transformation product,,,,,,TP,2567,Tramadol,positive,-28.0313,C-2H-4,0.26,didesmethyl
3399,Amisulpride N-oxide,71676-01-2,CAS_RN:71676-01-2,-0.87,CC[N+]1([O-])CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,"InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)",LLIKIPAUZJTRGB-UHFFFAOYSA-N,C17H27N3O5S,385.1671,71313372,DTXSID60747025,,,,Pharmaceutical,Transformation product,,,,,,TP,2852,Amisulpride,positive,15.9949,O1,0.20,n-oxidation
3403,5-Hydroxydiclofenac,69002-84-2,CAS_RN:69002-84-2,0.93,OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC(O)=C1,"InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)",VNQURRWYKFZKJZ-UHFFFAOYSA-N,C14H11Cl2NO3,311.0116,3052566,DTXSID00219059,5-Hydroxy Diclofenac,,,Pharmaceutical,Transformation product,,,,,,TP,201,Diclofenac,positive,15.9949,O1,0.16,oxidation
3420,N-Desmethylpheniramine,,,-0.31,CNCCC(C1=CC=CC=C1)C2=CC=CC=N2,"InChI=1S/C15H18N2/c1-16-12-10-14(13-7-3-2-4-8-13)15-9-5-6-11-17-15/h2-9,11,14,16H,10,12H2,1H3",GDCVFNAQLOMGMS-UHFFFAOYSA-N,C15H18N2,226.147,161283,DTXSID60891491,,,,Pharmaceutical,Transformation product,,,,,,TP,3005,Pheniramine,positive,-14.0156,C-1H-2,0.19,demethylation
3446,Clarithromycin N-oxide,118074-07-0,CAS_RN:118074-07-0,2.12,[O-][N+](C)(C)[C@H]3C[C@@H](C)O[C@@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]1C[C@@](C)(OC)[C@@H](O)[C@H](C)O1)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)OC)[C@@H]3O,"InChI=1S/C38H69NO14/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,48-14)33(53-35-29(41)25(39(11,12)46)16-20(3)49-35)22(5)30(23(6)34(44)51-26)52-27-18-36(8,47-13)32(43)24(7)50-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",KDRPFIWYMNONLJ-KCBOHYOISA-N,C38H69NO14,763.4718,11320230,DTXSID30891488,,,,Pharmaceutical,Antibiotic,Transformation product,,,,,TP,191,Clarithromycin,positive,15.9949,O1,0.10,n-oxidation
3461,R-Deprenyl N-oxide,366462-61-5,CAS_RN:366462-61-5,1.72,CC(CC1=CC=CC=C1)[N+](C)([O-])CC#C,"InChI=1S/C13H17NO/c1-4-10-14(3,15)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3",IVFPCTFUZXEDKP-UHFFFAOYSA-N,C13H17NO,203.131,11447032,DTXSID90891585,,,,Pharmaceutical,Transformation product,,,,,,TP,3275,Deprenyl,positive,15.9949,O1,0.32,n-oxidation
3463,Kresoxim-methyl acid,1007364-30-8,CAS_RN:1007364-30-8,0.73,O=C(O)\C(=N\OC)c2ccccc2COc1ccccc1C,"InChI=1S/C17H17NO4/c1-12-7-3-6-10-15(12)22-11-13-8-4-5-9-14(13)16(17(19)20)18-21-2/h3-10H,11H2,1-2H3,(H,19,20)/b18-16+",LXOPDEDFRXZTNO-FBMGVBCBSA-N,C17H17NO4,299.1158,20055208,DTXSID70891487,,,,Pesticide,Fungicide,Transformation product,,,,,TP,154,Kresoxim-methyl,positive,-14.0156,C-1H-2,0.27,demethylation
3471,Norlidocaine,7728-40-7,CAS_RN:7728-40-7,0.52,CCNCC(=O)NC1=C(C)C=CC=C1C,"InChI=1S/C12H18N2O/c1-4-13-8-11(15)14-12-9(2)6-5-7-10(12)3/h5-7,13H,4,8H2,1-3H3,(H,14,15)",WRMRXPASUROZGT-UHFFFAOYSA-N,C12H18N2O,206.1419,24415,DTXSID60228006,,,,Pharmaceutical,Transformation product,,,,,,TP,2572,Lidocaine,positive,-28.0313,C-2H-4,0.30,deethylation
3561,Trimipramine N-oxide,14171-70-1,CAS_RN:14171-70-1,3.63,CC(CN1C2=CC=CC=C2CCC2=CC=CC=C12)C[N+](C)(C)[O-],"InChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3",UNOPAPJVNIQNJP-UHFFFAOYSA-N,C20H26N2O,310.2045,14151360,DTXSID10891486,,,,Pharmaceutical,Transformation product,,,,,,TP,2861,Trimipramine,positive,15.9949,O1,0.23,n-oxidation
3565,N-Desmethyltramadol,80456-81-1,CAS_RN:80456-81-1,0.10,CN(C)CC1CCCCC1(O)C1=CC(O)=CC=C1,"InChI=1S/C15H23NO2/c1-16(2)11-13-6-3-4-9-15(13,18)12-7-5-8-14(17)10-12/h5,7-8,10,13,17-18H,3-4,6,9,11H2,1-2H3",UWJUQVWARXYRCG-UHFFFAOYSA-N,C15H23NO2,249.1729,130829,DTXSID40894102,,,,Pharmaceutical,Transformation product,,,,,,TP,2567,Tramadol,positive,-14.0156,C-1H-2,0.16,demethylation
3607,Norclozapine,6104-71-8,CAS_RN:6104-71-8,-0.85,ClC1=CC2=C(C=C1)N=C1C=CC=CC1=C(N2)N1CCNCC1,"InChI=1S/C17H17ClN4/c18-12-5-6-15-16(11-12)21-17(22-9-7-19-8-10-22)13-3-1-2-4-14(13)20-15/h1-6,11,19,21H,7-10H2",HESZUPIXRNZIOI-UHFFFAOYSA-N,C17H17ClN4,312.1142,135409468,-,,,,Pharmaceutical,Transformation product,,,,,,TP,2841,Clozapine,positive,-14.0156,C-1H-2,0.16,demethylation
3608,Nordiazepam,1088-11-5,CAS_RN:1088-11-5,3.21,ClC1=CC2=C(NC(=O)CN=C2C2=CC=CC=C2)C=C1,"InChI=1S/C15H11ClN2O/c16-11-6-7-13-12(8-11)15(17-9-14(19)18-13)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)",AKPLHCDWDRPJGD-UHFFFAOYSA-N,C15H11ClN2O,270.056,2997,DTXSID2049000,,,,Pharmaceutical,Transformation product,,,,,,TP,2626,Diazepam,positive,-14.0156,C-1H-2,0.19,demethylation
3612,Norfentanyl,1609-66-1,CAS_RN:1609-66-1,-1.40,CCC(=O)N(C1CC[NH2+]CC1)C1=CC=CC=C1,"InChI=1S/C14H20N2O/c1-2-14(17)16(12-6-4-3-5-7-12)13-8-10-15-11-9-13/h3-7,13,15H,2,8-11H2,1H3/p+1",PMCBDBWCQQBSRJ-UHFFFAOYSA-O,C14H20N2O,233.1654,6992364,-,,,,Pharmaceutical,Transformation product,,,,,,TP,3640,Fentanyl,positive,-103.0548,C-8H-8,0.59,tertiary amine cleavage
3619,Ecgonine-methyl-ester,7143-09-1,CAS_RN:7143-09-1,-2.24,COC(=O)[C@@H]1C2CCC(C[C@@H]1O)N2C,"InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6?,7?,8-,9+/m0/s1",QIQNNBXHAYSQRY-ABIFROTESA-N,C10H17NO3,199.1208,443844,-,,,EME,Pharmaceutical,Anaesthetic,Transformation product,,,,,TP,2817,Cocaine,positive,-104.0263,C-7H-4O-1,0.62,ester cleavage
3712,8-Hydroxymirtazapine,102335-57-9,CAS_RN:102335-57-9,2.76,CN1CCN2C(C1)C1=CC=CC=C1CC1=CC(O)=CN=C21,"InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3",DAWYIZBOUQIVNX-UHFFFAOYSA-N,C17H19N3O,281.1528,11500131,DTXSID60467650,8-hydroxy Mirtazapine,,,Pharmaceutical,Transformation product,,,,,,TP,3622,Mirtazapine,positive,15.9949,O1,0.17,oxidation
3719,7-Aminoflunitrazepam,34084-50-9,CAS_RN:34084-50-9,1.79,CN1C2=CC=C(N)C=C2C(=NCC1=O)C1=CC=CC=C1F,"InChI=1S/C16H14FN3O/c1-20-14-7-6-10(18)8-12(14)16(19-9-15(20)21)11-4-2-3-5-13(11)17/h2-8H,9,18H2,1H3",LTCDLGUFORGHGY-UHFFFAOYSA-N,C16H14FN3O,283.1121,92294,DTXSID40187682,7-amino-flunitrazepam,,,Pharmaceutical,Transformation product,,,,,,TP,3681,Flunitrazepam,positive,-29.9742,H2O-2,0.25,nitro reduction
3243,Prednisone,53-03-2,CAS_RN:53-03-2,1.66,C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1",XOFYZVNMUHMLCC-ZPOLXVRWSA-N,C21H26O5,358.178,5865,DTXSID4021185,,,,Pharmaceutical,Alimentary tract and metabolism,Glucocorticoide,,,,,TP,2783,Prednisolone,positive,-2.0157,H-2,0.07,dehydrogenation
330,"2,4-dimethylphenylformamide",,,2.19,Cc1ccc(NC=O)c(C)c1,"InChI=1S/C9H11NO/c1-7-3-4-9(10-6-11)8(2)5-7/h3-6H,1-2H3,(H,10,11)",JOFDPSBOUCXJCC-UHFFFAOYSA-N,C9H11NO,149.0841,92363,DTXSID6037697,,,,Pesticide,Insecticide,Formamidine insecticides,Transformation product,,,,TP,331,"N'-(2,4-Dimethylphenyl)-N-methylformamidine",positive,-13.0316,C-1H-3N-1O1,0.41,oxidation
2658,"N,N-Didesvenlafaxine",,,-0.41,COc1ccc(cc1)C(CN)C1(O)CCCCC1,"InChI=1S/C15H23NO2/c1-18-13-7-5-12(6-8-13)14(11-16)15(17)9-3-2-4-10-15/h5-8,14,17H,2-4,9-11,16H2,1H3",SUQHIQRIIBKNOR-UHFFFAOYSA-N,C15H23N1O2,249.1729,9795857,DTXSID50891440,"N,N-Didesmethylvenlafaxine",,,Pharmaceutical,Nervous System,Psychoanaleptics,Antidepressant,Transformation product,,N06AX16,TP,1034,N-Desvenlafaxine,positive,-14.0156,C-1H-2,0.10,demethylation
2822,Amphetamine,,,-0.92,CC(N)Cc1ccccc1,"InChI=1S/C9H13N/c1-8(10)7-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3",KWTSXDURSIMDCE-UHFFFAOYSA-N,C9H13N,135.1048,3007,DTXSID4022600,,,,Pharmaceutical,Anaesthetic,Transformation product,,,,,TP,3281,Nordeprenyl,positive,-38.0156,C-3H-2,0.40,secondary amine cleavage
3478,4-Chloro-N-methylaniline,,,2.05,CNc1ccc(Cl)cc1,"InChI=1S/C7H8ClN/c1-9-7-4-2-6(8)3-5-7/h2-5,9H,1H3",XCEYKKJMLOFDSS-UHFFFAOYSA-N,C7H8ClN,141.0345,70272,DTXSID80239331,,,,Multiple,Transformation product,,,,,,TP,3477,"4-Chloro-N,N-dimethylaniline",positive,-14.0157,C-1H-2,0.36,demethylation
2666,Fipronil,,,4.49,Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F,"InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2",ZOCSXAVNDGMNBV-UHFFFAOYSA-N,C12H4Cl2F6N4O1S1,435.9387,3352,DTXSID4034609,,,,Pesticide,Insecticide,Pyrazole insecticides,Phenylpyrazole insecticides,,,,TP,2668,Fipronil-sulfide,positive,15.9949,O1,0.07,sulphoxidation
2861,Trimipramine,,,2.37,CC(CN(C)C)CN1c2ccccc2CCc2ccccc12,"InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3",ZSCDBOWYZJWBIY-UHFFFAOYSA-N,C20H26N2,294.2096,5584,DTXSID8023715,,,,Pharmaceutical,Nervous System,Antidepressant,,,,,TP,3561,Trimipramine N-oxide,positive,-15.9949,O-1,0.23,nitro reduction
298,Sulfamethoxazole,,,0.14,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,C10H11N3O3S1,253.0521,5329,DTXSID8026064,,,,Pharmaceutical,Antiinfectives for systemic use,Antibacterials for systemic use,Sulfonamides and trimethoprim,Intermediate-acting sulfonamides,Antibiotic,J01EC01,TP,299,N4-Acetylsulfamethoxazole,positive,-42.0106,C-2H-2O-1,0.27,amide hydrolysis
309,Atrazine-desethyl,,,1.54,CC(C)Nc1nc(N)nc(Cl)n1,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",DFWFIQKMSFGDCQ-UHFFFAOYSA-N,C6H10ClN5,187.0625,22563,DTXSID5037494,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,2741,Propazine,positive,-42.0469,C-3H-6,0.32,desisopropyl
3121,Flucytosine,,,-1.06,Nc1nc(=O)[nH]cc1F,"InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",XRECTZIEBJDKEO-UHFFFAOYSA-N,C4H4FN3O,129.0338,3366,DTXSID3023059,,,5-FC,Pharmaceutical,Antimycotic,,,,,,TP,2862,"2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine",positive,-200.0685,C-9H-12O-5,0.85,tertiary amine cleavage
3121,Flucytosine,,,-1.06,Nc1nc(=O)[nH]cc1F,"InChI=1S/C4H4FN3O/c5-2-1-7-4(9)8-3(2)6/h1H,(H3,6,7,8,9)",XRECTZIEBJDKEO-UHFFFAOYSA-N,C4H4FN3O,129.0338,3366,DTXSID3023059,,,5-FC,Pharmaceutical,Antimycotic,,,,,,TP,3106,Emtricitabine,positive,-118.0089,C-4H-6O-2S-1,0.73,tertiary amine cleavage
3274,Mianserin,,,3.57,CN1CCN2C(C1)c1ccccc1Cc1ccccc21,"InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3",UEQUQVLFIPOEMF-UHFFFAOYSA-N,C18H20N2,264.1626,4184,DTXSID6023317,,,,Pharmaceutical,Nervous System,Antidepressant,,,,,TP,3278,Mianserin-N-oxide,positive,-15.995,O-1,0.25,nitro reduction
668,Simazine-2-hydroxy,,,1.25,CCNc1nc(O)nc(NCC)n1,"InChI=1S/C7H13N5O/c1-3-8-5-10-6(9-4-2)12-7(13)11-5/h3-4H2,1-2H3,(H3,8,9,10,11,12,13)",YQIXRXMOJFQVBV-UHFFFAOYSA-N,C7H13N5O,183.112,135408659,DTXSID6062547,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,667,Simeton,positive,-14.0157,C-1H-2,0.18,demethylation
3242,Betamethasone,,,1.68,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)CO,"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1",UREBDLICKHMUKA-DVTGEIKXSA-N,C22H29FO5,392.1999,9782,DTXSID3022667,,,,Pharmaceutical,Alimentary tract and metabolism,Glucocorticoide,,,,,TP,3244,Betamethasone-21-acetate,positive,-42.0106,C-2H-2O-1,0.21,ester cleavage
3634,Thiamphenicol,,,-0.22,CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl,"InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)",OTVAEFIXJLOWRX-UHFFFAOYSA-N,C12H15Cl2NO5S,355.0048,5433,-,,,,Pharmaceutical,Antiinfectives for systemic use,Antibiotic,,,,,TP,3641,Florfenicol,positive,-1.9957,H1O1F-1,0.20,dehalogenation
2925,Perfluorodecyl phosphate,,,2.57,OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"InChI=1S/C10H6F17O4P/c11-3(12,1-2-31-32(28,29)30)4(13,14)5(15,16)6(17,18)7(19,20)8(21,22)9(23,24)10(25,26)27/h1-2H2,(H2,28,29,30)",MIABSAQIFYEDJP-UHFFFAOYSA-N,C10H6F17O4P,543.9732,10143739,DTXSID60874027,,,,PFAS,Perfluorophosphate,Surfactant,,,,,TP,2923,Bisperfluorodecyl phosphate,positive,-445.9964,C-10H-3F-17,0.67,cleavage
142,Propazine-2-hydroxy,,,2.08,CC(C)Nc1nc(O)nc(NC(C)C)n1,"InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)",RUOTUMSRCIMLJK-UHFFFAOYSA-N,C9H17N5O,211.1433,135461611,DTXSID40224061,Prometon-Hydroxy,,,Pesticide,Herbicide,Triazine herbicides,Methoxytriazine herbicides,Transformation product,,,TP,133,Prometryn,positive,-29.9928,C-1H-2O1S-1,0.17,oxidation
142,Propazine-2-hydroxy,,,2.08,CC(C)Nc1nc(O)nc(NC(C)C)n1,"InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)",RUOTUMSRCIMLJK-UHFFFAOYSA-N,C9H17N5O,211.1433,135461611,DTXSID40224061,Prometon-Hydroxy,,,Pesticide,Herbicide,Triazine herbicides,Methoxytriazine herbicides,Transformation product,,,TP,2741,Propazine,positive,-17.9661,H1O1Cl-1,0.28,dehalogenation
2852,Amisulpride,,,-0.08,CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC,"InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)",NTJOBXMMWNYJFB-UHFFFAOYSA-N,C17H27N3O4S,369.1722,2159,DTXSID5042613,,,,Pharmaceutical,Neuroleptic,,,,,,TP,3399,Amisulpride N-oxide,positive,-15.9949,O-1,0.20,nitro reduction
845,4-Aminoantipyrine,,,0.33,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",RLFWWDJHLFCNIJ-UHFFFAOYSA-N,C11H13N3O1,203.1059,2151,DTXSID8048860,4-Aminopyrine,,4-AA,Pharmaceutical,Nervous System,Analgesic,Pyrazolones,Transformation product,,N02BB03,TP,236,4-Acetamidoantipyrine,positive,-42.0105,C-2H-2O-1,0.31,secondary amine cleavage
845,4-Aminoantipyrine,,,0.33,Cc1c(N)c(=O)n(-c2ccccc2)n1C,"InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3",RLFWWDJHLFCNIJ-UHFFFAOYSA-N,C11H13N3O1,203.1059,2151,DTXSID8048860,4-Aminopyrine,,4-AA,Pharmaceutical,Nervous System,Analgesic,Pyrazolones,Transformation product,,N02BB03,TP,1038,4-Formylaminoantipyrine,positive,-27.9949,C-1O-1,0.23,secondary amine cleavage
3066,4-Chlorophenol,,,2.27,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",WXNZTHHGJRFXKQ-UHFFFAOYSA-N,C6H5ClO,128.0029,4684,DTXSID1021871,,,,Pharmaceutical,Transformation product,,,,,,TP,2739,Climbazole,positive,-164.095,C-9H-12O-1N-2,0.87,ether cleavage
3066,4-Chlorophenol,,,2.27,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",WXNZTHHGJRFXKQ-UHFFFAOYSA-N,C6H5ClO,128.0029,4684,DTXSID1021871,,,,Pharmaceutical,Transformation product,,,,,,TP,2934,Difenoconazole,positive,-277.0618,C-13H-12Cl-1O-2N-3,0.93,ether cleavage
283,Irgarol-descyclopropyl,,,2.19,CSc1nc(N)nc(NC(C)(C)C)n1,"InChI=1S/C8H15N5S/c1-8(2,3)13-6-10-5(9)11-7(12-6)14-4/h1-4H3,(H3,9,10,11,12,13)",MWWBDLRPMWTLRX-UHFFFAOYSA-N,C8H15N5S,213.1048,13019211,DTXSID10891446,,,,Pesticide,Transformation product,,,,,,TP,306,Terbutryn,positive,-28.0313,C-2H-4,0.21,deethylation
277,Atrazine-desethyl-2-hydroxy,,,1.01,CC(C)Nc1nc(N)nc(O)n1,"InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)",GCKLGRUZDXSATG-UHFFFAOYSA-N,C6H11N5O,169.0964,135510207,DTXSID80173802,Prometon-hydroxy-desisopropyl,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,309,Atrazine-desethyl,positive,-17.9661,H1O1Cl-1,0.32,dehalogenation
277,Atrazine-desethyl-2-hydroxy,,,1.01,CC(C)Nc1nc(N)nc(O)n1,"InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)",GCKLGRUZDXSATG-UHFFFAOYSA-N,C6H11N5O,169.0964,135510207,DTXSID80173802,Prometon-hydroxy-desisopropyl,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,279,Atrazine-2-hydroxy,positive,-28.0313,C-2H-4,0.22,secondary amine cleavage
277,Atrazine-desethyl-2-hydroxy,,,1.01,CC(C)Nc1nc(N)nc(O)n1,"InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)",GCKLGRUZDXSATG-UHFFFAOYSA-N,C6H11N5O,169.0964,135510207,DTXSID80173802,Prometon-hydroxy-desisopropyl,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,142,Propazine-2-hydroxy,positive,-42.0469,C-3H-6,0.31,desisopropyl
347,Terbutylazine-2-hydroxy,,,1.94,CCNc1nc(O)nc(NC(C)(C)C)n1,"InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)",OYTCZOJKXCTBHG-UHFFFAOYSA-N,C9H17N5O,211.1433,135495928,DTXSID20216888,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,346,Terbumeton,positive,-14.0157,C-1H-2,0.17,demethylation
347,Terbutylazine-2-hydroxy,,,1.94,CCNc1nc(O)nc(NC(C)(C)C)n1,"InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)",OYTCZOJKXCTBHG-UHFFFAOYSA-N,C9H17N5O,211.1433,135495928,DTXSID20216888,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,306,Terbutryn,positive,-29.9928,C-1H-2O1S-1,0.17,oxidation
3398,N-Bisdesmethyltramadol,,,-0.88,COc1cccc(c1)C1(O)CCCCC1CN,"InChI=1S/C14H21NO2/c1-17-13-7-4-6-11(9-13)14(16)8-3-2-5-12(14)10-15/h4,6-7,9,12,16H,2-3,5,8,10,15H2,1H3",QNPPIKMBCJUUTG-UHFFFAOYSA-N,C14H21NO2,235.1572,3056578,DTXSID40891510,N-Bisdesmethyl Tramadol,,,Pharmaceutical,Transformation product,,,,,,TP,3565,N-Desmethyltramadol,positive,-14.0157,C-1H-2,0.10,demethylation
185,Sulfathiazole,,,0.69,Nc1ccc(cc1)S(=O)(=O)Nc1nccs1,"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",JNMRHUJNCSQMMB-UHFFFAOYSA-N,C9H9N3O2S2,255.0136,5340,DTXSID8026068,,,,Pharmaceutical,Antiinfectives for systemic use,Antibiotics and chemotherapeutics for dermatological use,Chemotherapeutics for topical use,Sulfonamides,Antibiotic,D06BA02,TP,249,N4-Acetylsulfathiazole,positive,-42.0106,C-2H-2O-1,0.29,amide hydrolysis
2572,Lidocaine,,,2.02,CCN(CC)CC(=O)Nc1c(C)cccc1C,"InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",NNJVILVZKWQKPM-UHFFFAOYSA-N,C14H22N2O,234.1732,3676,DTXSID1045166,,,,Pharmaceutical,Nervous System,Anaesthetic,Local anaesthetic,Amides,,N01BB02,TP,3279,Lidocaine-N-oxide,positive,-15.9949,O-1,0.28,nitro reduction
287,Atrazine-desisopropyl,,,1.12,CCNc1nc(N)nc(Cl)n1,"InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)",IVENSCMCQBJAKW-UHFFFAOYSA-N,C5H8ClN5,173.0468,13878,DTXSID0037495,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,262,Simazine,positive,-28.0313,C-2H-4,0.25,deethylation
287,Atrazine-desisopropyl,,,1.12,CCNc1nc(N)nc(Cl)n1,"InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11)",IVENSCMCQBJAKW-UHFFFAOYSA-N,C5H8ClN5,173.0468,13878,DTXSID0037495,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,670,Sebuthylazine,positive,-56.0626,C-4H-8,0.41,cleavage
3005,Pheniramine,,,0.53,CN(C)CCC(c1ccccc1)c1ccccn1,"InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3",IJHNSHDBIRRJRN-UHFFFAOYSA-N,C16H20N2,240.1626,4761,DTXSID0023454,,,,Pharmaceutical,Dermatological,Antihistamine,,,,,TP,3254,Pheniramine-N-oxide,positive,-15.995,O-1,0.25,nitro reduction
3029,Ticlopidine,,,4.01,Clc1ccccc1CN1CCc2sccc2C1,"InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2",PHWBOXQYWZNQIN-UHFFFAOYSA-N,C14H14ClNS,263.0535,5472,DTXSID5023669,,,,Pharmaceutical,Blood and blood forming organs,Anticoagulant,,,,,TP,2854,Clopidogrel carboxylic acid,positive,-43.9899,C-1O-2,0.44,decarboxylation
2706,Pyrimidinol,,,2.29,CC(C)c1nc(C)cc(O)n1,"InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)",AJPIUNPJBFBUKK-UHFFFAOYSA-N,C8H12N2O1,152.095,135444498,DTXSID1027502,,,,Pesticide,Insecticide,Organophosphorus insecticides,Organothiophosphate insecticides,Heterocyclic organothiophosphate insecticides,Transformation product,,TP,2705,Diazoxon,positive,-136.0289,C-4H-9O-3P-1,0.62,ester cleavage
3190,2-Mercaptobenzothiazole,,,2.77,Sc1nc2ccccc2s1,"InChI=1S/C7H5NS2/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)",YXIWHUQXZSMYRE-UHFFFAOYSA-N,C7H5NS2,166.9863,697993,DTXSID1020807,,,,Pesticide,Biocide,Transformation product,,,,,TP,3646,"2-(Methylsulfanyl)-1,3-benzothiazole",positive,-14.0157,C-1H-2,0.26,demethylation
289,Diuron-desdimethyl,,,2.09,NC(=O)Nc1ccc(Cl)c(Cl)c1,"InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)",CYESCLHCWJKRKM-UHFFFAOYSA-N,C7H6Cl2N2O,203.9857,16854,DTXSID2041468,"1-(3,4-Dichlorophenyl)urea",,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,Transformation product,,,TP,294,Diuron-desmonomethyl,positive,-14.0157,C-1H-2,0.15,urea derivative
2924,Perfluorooctyl phosphate,,,1.17,OP(O)(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"InChI=1S/C8H6F13O4P/c9-3(10,1-2-25-26(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)",FZTRDYSPWWJCOF-UHFFFAOYSA-N,C8H6F13O4P,443.9796,14250578,DTXSID90558000,,,,PFAS,Perfluorophosphate,Surfactant,Transformation product,,,,TP,2922,Bisperfluorooctyl phosphate,positive,-346.0027,C-8H-3F-13,0.65,ester cleavage
52,4-Isopropylaniline,,,2.39,CC(C)c1ccc(N)cc1,"InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3",LRTFPLFDLJYEKT-UHFFFAOYSA-N,C9H13N,135.1048,7464,DTXSID20243932,,,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,Transformation product,,,TP,285,Isoproturon-didemethyl,positive,-43.0058,C-1H-1N-1O-1,0.42,urea derivative
52,4-Isopropylaniline,,,2.39,CC(C)c1ccc(N)cc1,"InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3",LRTFPLFDLJYEKT-UHFFFAOYSA-N,C9H13N,135.1048,7464,DTXSID20243932,,,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,Transformation product,,,TP,304,Isoproturon-monodemethyl,positive,-57.0215,C-2H-3N-1O-1,0.51,urea derivative
672,Terbutylazine-desethyl-2-hydroxy,,,1.29,CC(C)(C)Nc1nc(N)nc(O)n1,"InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)",NUISVCFZNCYUIM-UHFFFAOYSA-N,C7H13N5O,183.112,135612794,DTXSID60216887,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,347,Terbutylazine-2-hydroxy,positive,-28.0313,C-2H-4,0.21,deethylation
672,Terbutylazine-desethyl-2-hydroxy,,,1.29,CC(C)(C)Nc1nc(N)nc(O)n1,"InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)",NUISVCFZNCYUIM-UHFFFAOYSA-N,C7H13N5O,183.112,135612794,DTXSID60216887,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,671,Terbutylazine-desethyl,positive,-17.9661,H1O1Cl-1,0.31,dehalogenation
3599,Fenthion-sulfone,,,2.02,COP(=S)(OC)Oc1ccc(c(C)c1)S(C)(=O)=O,"InChI=1S/C10H15O5PS2/c1-8-7-9(15-16(17,13-2)14-3)5-6-10(8)18(4,11)12/h5-7H,1-4H3",ZDHYERRNXRANLI-UHFFFAOYSA-N,C10H15O5PS2,310.0099,19578,DTXSID6041975,,,,Pesticide,Transformation product,,,,,,TP,3707,Fenthion-sulfoxide,positive,15.995,O1,0.12,sulfur reduction
285,Isoproturon-didemethyl,,,2.12,CC(C)c1ccc(NC(N)=O)cc1,"InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)",ABBKOIZWGCVCKE-UHFFFAOYSA-N,C10H14N2O,178.1106,185831,DTXSID10204592,1-(4-Isoprophenyl)urea,,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,Transformation product,,,TP,304,Isoproturon-monodemethyl,positive,-14.0157,C-1H-2,0.14,demethylation
3383,1-[(4-Chlorophenyl)phenylmethyl]piperazine,,,1.59,Clc1ccc(cc1)C(N1CCNCC1)c1ccccc1,"InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2",UZKBSZSTDQSMDR-UHFFFAOYSA-N,C17H19ClN2,286.1237,9340,DTXSID00891490,,,,Pharmaceutical,Transformation product,,,,,,TP,3084,Meclozine,positive,-104.0626,C-8H-8,0.52,tertiary amine cleavage
3383,1-[(4-Chlorophenyl)phenylmethyl]piperazine,,,1.59,Clc1ccc(cc1)C(N1CCNCC1)c1ccccc1,"InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2",UZKBSZSTDQSMDR-UHFFFAOYSA-N,C17H19ClN2,286.1237,9340,DTXSID00891490,,,,Pharmaceutical,Transformation product,,,,,,TP,3476,Chlorcyclizine,positive,-14.0156,C-1H-2,0.17,demethylation
2657,"N,O-Didesvenlafaxine",,,-0.43,CNCC(c1ccc(O)cc1)C1(O)CCCCC1,"InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3",MMSWXJSQCAEDLK-UHFFFAOYSA-N,C15H23N1O2,249.1729,3451347,DTXSID10891441,"N,O-Didesmethylvenlafaxine",,,Pharmaceutical,Nervous System,Psychoanaleptics,Antidepressant,Transformation product,,N06AX16,TP,1053,O-Desvenlafaxine,positive,-14.0156,C-1H-2,0.17,demethylation
2657,"N,O-Didesvenlafaxine",,,-0.43,CNCC(c1ccc(O)cc1)C1(O)CCCCC1,"InChI=1S/C15H23NO2/c1-16-11-14(12-5-7-13(17)8-6-12)15(18)9-3-2-4-10-15/h5-8,14,16-18H,2-4,9-11H2,1H3",MMSWXJSQCAEDLK-UHFFFAOYSA-N,C15H23N1O2,249.1729,3451347,DTXSID10891441,"N,O-Didesmethylvenlafaxine",,,Pharmaceutical,Nervous System,Psychoanaleptics,Antidepressant,Transformation product,,N06AX16,TP,1034,N-Desvenlafaxine,positive,-14.0156,C-1H-2,0.16,demethylation
279,Atrazine-2-hydroxy,,,1.66,CCNc1nc(O)nc(NC(C)C)n1,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",NFMIMWNQWAWNDW-UHFFFAOYSA-N,C8H15N5O,197.1277,135398733,DTXSID6037807,2-hydroxyatrazine,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,157,Atraton,positive,-14.0156,C-1H-2,0.18,demethylation
279,Atrazine-2-hydroxy,,,1.66,CCNc1nc(O)nc(NC(C)C)n1,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",NFMIMWNQWAWNDW-UHFFFAOYSA-N,C8H15N5O,197.1277,135398733,DTXSID6037807,2-hydroxyatrazine,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,3034,Ametryn,positive,-29.9928,C-1H-2O1S-1,0.18,desulphuration
2567,Tramadol,,,0.24,COc1cccc(c1)[C@@]1(O)CCCC[C@@H]1CN(C)C,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1",TVYLLZQTGLZFBW-ZBFHGGJFSA-N,C16H25NO2,263.1885,33741,DTXSID90858931,,,,Pharmaceutical,Nervous System,Analgesic,Opioid,,,N02AX02,TP,3310,Tramadol N-oxide,positive,-15.9949,O-1,0.24,nitro reduction
3715,"3,4-Methylenedioxyamphetamine",,,-1.29,CC(N)Cc1ccc2OCOc2c1,"InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3",NGBBVGZWCFBOGO-UHFFFAOYSA-N,C10H13NO2,179.0946,1614,DTXSID40859958,,,MDA,Pharmaceutical,Illicit drugs and related compounds,Transformation product,,,,,TP,3613,"3,4-Methylenedioxy-N-methylamphetamine",positive,-14.0157,C-1H-2,0.13,demethylation
3715,"3,4-Methylenedioxyamphetamine",,,-1.29,CC(N)Cc1ccc2OCOc2c1,"InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3",NGBBVGZWCFBOGO-UHFFFAOYSA-N,C10H13NO2,179.0946,1614,DTXSID40859958,,,MDA,Pharmaceutical,Illicit drugs and related compounds,Transformation product,,,,,TP,3606,"3,4-Methylenedioxy-N-ethylamphetamine",positive,-28.0313,C-2H-4,0.24,deethylation
3692,Nortriptyline,,,1.39,CNCCC=C1c2ccccc2CCc2ccccc12,"InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3",PHVGLTMQBUFIQQ-UHFFFAOYSA-N,C19H21N,263.1674,4543,DTXSID9023384,,,,Pharmaceutical,Transformation product,,,,,,TP,2821,Amitriptyline,positive,-14.0156,C-1H-2,0.17,demethylation
179,Sulfadiazine,,,0.13,Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",SEEPANYCNGTZFQ-UHFFFAOYSA-N,C10H10N4O2S,250.0524,5215,DTXSID7044130,,,,Pharmaceutical,Antiinfectives for systemic use,Antibacterials for systemic use,Sulfonamides and trimethoprim,Intermediate-acting sulfonamides,Antibiotic,J01EC02,TP,248,N4-Acetylsulfadiazine,positive,-42.0106,C-2H-2O-1,0.27,amide hydrolysis
2744,Morphine,,,-0.98,CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O,"InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1",BQJCRHHNABKAKU-KBQPJGBKSA-N,C17H19NO3,285.1365,5288826,DTXSID9023336,,,,Pharmaceutical,Nervous System,Analgesic,Opioid,Natural opium alkaloids,Narcotic,N02AA01,TP,2780,Codeine,positive,-14.0156,C-1H-2,0.15,demethylation
3199,Cortisone,,,1.66,C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO,"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1",MFYSYFVPBJMHGN-ZPOLXVRWSA-N,C21H28O5,360.1937,222786,DTXSID5022857,,,,Pharmaceutical,Steroid hormone,,,,,,TP,3201,Hydrocortisone,positive,-2.0156,H-2,0.07,dehydrogenation
3380,4-Chlorobenzophenone,,,4.04,Clc1ccc(cc1)C(=O)c1ccccc1,InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,UGVRJVHOJNYEHR-UHFFFAOYSA-N,C13H9ClO,216.0342,8653,DTXSID2051687,,,,Pharmaceutical,Antihistamine,Transformation product,,,,,TP,3381,Cetirizine N-oxide,positive,-188.1161,C-8H-16O-3N-2,0.83,cleavage
3380,4-Chlorobenzophenone,,,4.04,Clc1ccc(cc1)C(=O)c1ccccc1,InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,UGVRJVHOJNYEHR-UHFFFAOYSA-N,C13H9ClO,216.0342,8653,DTXSID2051687,,,,Pharmaceutical,Antihistamine,Transformation product,,,,,TP,3383,1-[(4-Chlorophenyl)phenylmethyl]piperazine,positive,-70.0895,C-4H-10O1N-2,0.59,cleavage
3380,4-Chlorobenzophenone,,,4.04,Clc1ccc(cc1)C(=O)c1ccccc1,InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,UGVRJVHOJNYEHR-UHFFFAOYSA-N,C13H9ClO,216.0342,8653,DTXSID2051687,,,,Pharmaceutical,Antihistamine,Transformation product,,,,,TP,2772,Cetirizine,positive,-172.1212,C-8H-16O-2N-2,0.79,cleavage
3380,4-Chlorobenzophenone,,,4.04,Clc1ccc(cc1)C(=O)c1ccccc1,InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,UGVRJVHOJNYEHR-UHFFFAOYSA-N,C13H9ClO,216.0342,8653,DTXSID2051687,,,,Pharmaceutical,Antihistamine,Transformation product,,,,,TP,3084,Meclozine,positive,-174.1521,C-12H-18O1N-2,0.77,cleavage
3380,4-Chlorobenzophenone,,,4.04,Clc1ccc(cc1)C(=O)c1ccccc1,InChI=1S/C13H9ClO/c14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H,UGVRJVHOJNYEHR-UHFFFAOYSA-N,C13H9ClO,216.0342,8653,DTXSID2051687,,,,Pharmaceutical,Antihistamine,Transformation product,,,,,TP,3476,Chlorcyclizine,positive,-84.1051,C-5H-12O1N-2,0.59,cleavage
698,Chloridazone-desphenyl,,,-0.78,Nc1cn[nH]c(=O)c1Cl,"InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)",FEWPCPCEGBPTAL-UHFFFAOYSA-N,C4H4ClN3O,145.0043,95827,DTXSID50212792,,,,Pesticide,Herbicide,Pyridazinone herbicides,Transformation product,,,,TP,699,Chloridazone-methyl-desphenyl,positive,-14.0156,C-1H-2,0.30,demethylation
181,Sulfamethazine,,,0.39,Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,"InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",ASWVTGNCAZCNNR-UHFFFAOYSA-N,C12H14N4O2S,278.0837,5327,DTXSID6021290,,,,Pharmaceutical,Antiinfectives for systemic use,Antibacterials for systemic use,Sulfonamides and trimethoprim,Short-acting sulfonamides,Antibiotic,J01EB03,TP,247,N4-Acetylsulfamethazine,positive,-42.0106,C-2H-2O-1,0.25,amide hydrolysis
166,1H-Benzotriazole,,,1.29,c1ccc2[nH]nnc2c1,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,C6H5N3,119.0483,7220,DTXSID6020147,,,,Corrosion inhibitor,,,,,,,TP,3184,1H-Benzotriazole-5-carboxylic acid,positive,-43.9899,C-1O-2,0.57,decarboxylation
645,Venlafaxine,,,0.84,COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",PNVNVHUZROJLTJ-UHFFFAOYSA-N,C17H27NO2,277.2042,5656,DTXSID6023737,,,,Pharmaceutical,Nervous System,Psychoanaleptics,Antidepressant,,,N06AX16,TP,3396,Venlafaxine N-oxide,positive,-15.9949,O-1,0.23,nitro reduction
3004,Pargyline,,,1.24,CN(CC#C)Cc1ccccc1,"InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3",DPWPWRLQFGFJFI-UHFFFAOYSA-N,C11H13N,159.1048,4688,DTXSID3023423,,,,Pharmaceutical,Nervous System,Analgesic,,,,,TP,3271,Pargyline-N-oxide,positive,-15.9949,O-1,0.36,nitro reduction
3632,Theophylline,,,-0.82,Cn1c2nc[nH]c2c(=O)n(C)c1=O,"InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)",ZFXYFBGIUFBOJW-UHFFFAOYSA-N,C7H8N4O2,180.0647,2153,DTXSID5021336,Theophyline,,,Natural product,Stimulants,Respiratory system,Transformation product,,,,TP,303,Caffeine,positive,-14.0157,C-1H-2,0.23,demethylation
249,N4-Acetylsulfathiazole,127-76-4,CAS_RN:127-76-4,0.69,CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1,"InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)",KXNXWINFSDKMHD-UHFFFAOYSA-N,C11H11N3O3S2,297.0242,67183,DTXSID40891439,,,,Pharmaceutical,Dermatological,Antibiotic and chemotherapeutics for dermatological use,Chemotherapeutics for topical use,Sulfonamides,Transformation product,D06BA02,TP,185,Sulfathiazole,negative,42.0106,C2H2O1,0.29,acetylation
245,N4-Acetylsulfadimethoxine,24341-30-8,CAS_RN:24341-30-8,1.00,COC1=CC(OC)=NC(NS(=O)(=O)C2=CC=C(NC(C)=O)C=C2)=N1,"InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)",DQWIIKBKAIPUPY-UHFFFAOYSA-N,C14H16N4O5S,352.0841,168167,DTXSID90891444,N4-Acetyl-Sulfadimethoxine,,,Pharmaceutical,Transformation product,,,,,J01ED02,TP,183,Sulfadimethoxine,negative,42.0105,C2H2O1,0.28,acetylation
289,Diuron-desdimethyl,2327-02-8,CAS_RN:2327-02-8,2.09,NC(=O)NC1=CC(Cl)=C(Cl)C=C1,"InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)",CYESCLHCWJKRKM-UHFFFAOYSA-N,C7H6Cl2N2O,203.9857,16854,DTXSID2041468,"1-(3,4-Dichlorophenyl)urea",,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,Transformation product,,,TP,292,Diuron,negative,-28.0313,C-2H-4,0.27,didesmethyl
294,Diuron-desmonomethyl,3567-62-2,CAS_RN:3567-62-2,2.31,CNC(=O)NC1=CC(Cl)=C(Cl)C=C1,"InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)",IDQHRQQSSQDLTR-UHFFFAOYSA-N,C8H8Cl2N2O,218.0014,19113,DTXSID3042180,"1-(3,4-Dichlorophenyl)-3-methylurea",Diuron-desmethyl,DCPMU,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,Transformation product,,,TP,292,Diuron,negative,-14.0156,C-1H-2,0.14,demethylation
4,Metamitron-desamino,36993-94-9,CAS_RN:36993-94-9,0.02,CC1=NC(=O)C(=NN1)C1=CC=CC=C1,"InChI=1S/C10H9N3O/c1-7-11-10(14)9(13-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,11,12,14)",OUSYWCQYMPDAEO-UHFFFAOYSA-N,C10H9N3O1,187.0746,135413636,DTXSID30190483,,,,Pesticide,Herbicide,Triazinone herbicides,Transformation product,,,,TP,58,Metamitron,negative,-15.0109,H-1N-1,0.17,desamino
2668,Fipronil-sulfide,120067-83-6,CAS_RN:120067-83-6,5.62,NC1=C(SC(F)(F)F)C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N,"InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2",FQXWEKADCSXYOC-UHFFFAOYSA-N,C12H4Cl2F6N4S1,419.9438,9953940,DTXSID50869644,,,,Pesticide,Insecticide,Pyrazole insecticides,Phenylpyrazole insecticides,Transformation product,,,TP,2666,Fipronil,negative,-15.9949,O-1,0.07,sulfur reduction
2669,Fipronil-desulfinyl,205650-65-3,CAS_RN:205650-65-3,4.53,NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)C(F)(F)F,"InChI=1S/C12H4Cl2F6N4/c13-5-1-4(11(15,16)17)2-6(14)9(5)24-10(22)8(12(18,19)20)7(3-21)23-24/h1-2H,22H2",JWKXVHLIRTVXLD-UHFFFAOYSA-N,C12H4Cl2F6N4,387.9717,22673275,DTXSID0043719,,,,Pesticide,Insecticide,Pyrazole insecticides,Phenylpyrazole insecticides,Transformation product,,,TP,2666,Fipronil,negative,-47.967,O-1S-1,0.29,desulfinyl
3244,Betamethasone-21-acetate,987-24-6,CAS_RN:987-24-6,2.12,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)COC(C)=O,"InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1",AKUJBENLRBOFTD-QZIXMDIESA-N,C24H31FO6,434.2105,443967,DTXSID8022668,,,,Pharmaceutical,Transformation product,,,,,,TP,3242,Betamethasone,negative,42.0106,C2H2O1,0.21,acetylation
3256,Chlorothiazide,58-94-6,CAS_RN:58-94-6,-0.45,NS(=O)(=O)C1=CC2=C(NC=NS2(=O)=O)C=C1Cl,"InChI=1S/C7H6ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-3H,(H,10,11)(H2,9,12,13)",JBMKAUGHUNFTOL-UHFFFAOYSA-N,C7H6ClN3O4S2,294.9488,2720,DTXSID0022800,,,,Pharmaceutical,Diuretic,,,,,,TP,2610,Hydrochlorothiazide,negative,-2.0157,H-2,0.13,hydrogenation
2737,Ranitidine-S-oxide,73851-70-4,CAS_RN:73851-70-4,-1.17,CN\C(NCCS(=O)CC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,"InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+",SKHXRNHSZTXSLP-UKTHLTGXSA-N,C13H22N4O4S,330.1362,3033889,-,,,,Pharmaceutical,Transformation product,,,,,,TP,196,Ranitidine,negative,15.9949,O1,0.08,sulphoxidation
2738,Ranitidine-N-oxide,73857-20-2,CAS_RN:73857-20-2,-0.13,CN\C(NCCSCC1=CC=C(C[N+](C)(C)[O-])O1)=C/[N+]([O-])=O,"InChI=1S/C13H22N4O4S/c1-14-13(8-16(18)19)15-6-7-22-10-12-5-4-11(21-12)9-17(2,3)20/h4-5,8,14-15H,6-7,9-10H2,1-3H3/b13-8+",DFJVUWAHTQPQCV-MDWZMJQESA-N,C13H22N4O4S,330.1362,3033888,-,,,,Pharmaceutical,Transformation product,,,,,,TP,196,Ranitidine,negative,15.9949,O1,0.22,n-oxidation
299,N4-Acetylsulfamethoxazole,21312-10-7,CAS_RN:21312-10-7,0.10,CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1,"InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)",GXPIUNZCALHVBA-UHFFFAOYSA-N,C12H13N3O4S,295.0627,65280,DTXSID8049044,,,,Pharmaceutical,Transformation product,,,,,J01EC01,TP,298,Sulfamethoxazole,negative,42.0106,C2H2O1,0.27,acetylation
698,Chloridazone-desphenyl,6339-19-1,CAS_RN:6339-19-1,-0.78,NC1=C(Cl)C(=O)NN=C1,"InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)",FEWPCPCEGBPTAL-UHFFFAOYSA-N,C4H4ClN3O,145.0043,95827,DTXSID50212792,,,,Pesticide,Herbicide,Pyridazinone herbicides,Transformation product,,,,TP,88,Chloridazon,negative,-76.0313,C-6H-4,0.66,multiple
699,Chloridazone-methyl-desphenyl,17254-80-7,CAS_RN:17254-80-7,-0.55,CN1N=CC(N)=C(Cl)C1=O,"InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3",XNSGCNYTNLWRKM-UHFFFAOYSA-N,C5H6ClN3O,159.0199,594330,DTXSID80891453,,,,Pesticide,Herbicide,Pyridazinone herbicides,Transformation product,,,,TP,88,Chloridazon,negative,-62.0157,C-5H-2,0.65,desphenyl
2649,"2',2'-Difluorodeoxyuridine",114248-23-6,CAS_RN:114248-23-6,-1.08,C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)(F)F,"InChI=1S/C9H10F2N2O5/c10-9(11)6(16)4(3-14)18-7(9)13-2-1-5(15)12-8(13)17/h1-2,4,6-7,14,16H,3H2,(H,12,15,17)",FIRDBEQIJQERSE-UHFFFAOYSA-N,C9H10F2N2O5,264.0558,13922189,-,,,,Pharmaceutical,Antineoplastic and immunomodulating agents,Antineoplastic agents,Antimetabolites,Pyrimidine analogues,Transformation product,L01BC05,TP,2603,Gemcitabine,negative,0.984,H-1N-1O1,0.16,amide hydrolysis
804,"3,5-dibromo-4-hydroxybenzoic acid",3337-62-0,CAS_RN:3337-62-0,-0.22,OC(=O)C1=CC(Br)=C(O)C(Br)=C1,"InChI=1S/C7H4Br2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)",PHWAJJWKNLWZGJ-UHFFFAOYSA-N,C7H4Br2O3,293.8527,76857,DTXSID4041656,,,,Pesticide,Herbicide,Uracil herbicides,Transformation product,,,,TP,24,Bromoxynil,negative,18.9946,H1O2N-1,0.43,oxidation
2667,Fipronil-sulfone,120068-36-2,CAS_RN:120068-36-2,4.60,NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)(=O)C(F)(F)F,"InChI=1S/C12H4Cl2F6N4O2S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)27(25,26)12(18,19)20/h1-2H,22H2",LGHZJDKSVUTELU-UHFFFAOYSA-N,C12H4Cl2F6N4O2S1,451.9336,3078139,DTXSID6074750,,,,Pesticide,Insecticide,Pyrazole insecticides,Phenylpyrazole insecticides,Transformation product,,,TP,2666,Fipronil,negative,15.9949,O1,0.07,sulphoxidation
2795,Valsartan acid,164265-78-5,CAS_RN:164265-78-5,0.29,OC(=O)C1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,"InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)",USAWIVMZUYOXCF-UHFFFAOYSA-N,C14H10N4O2,266.0804,19388302,DTXSID20881090,,,,Pharmaceutical,Transformation product,,,,,,TP,2583,Valsartan,negative,-169.1466,C-10H-19N-1O-1,0.61,multiple
2795,Valsartan acid,164265-78-5,CAS_RN:164265-78-5,0.29,OC(=O)C1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,"InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)",USAWIVMZUYOXCF-UHFFFAOYSA-N,C14H10N4O2,266.0804,19388302,DTXSID20881090,,,,Pharmaceutical,Transformation product,,,,,,TP,2794,Losartan,negative,-156.0818,C-8H-13N-2O1Cl-1,0.61,multiple
2795,Valsartan acid,164265-78-5,CAS_RN:164265-78-5,0.29,OC(=O)C1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,"InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)",USAWIVMZUYOXCF-UHFFFAOYSA-N,C14H10N4O2,266.0804,19388302,DTXSID20881090,,,,Pharmaceutical,Transformation product,,,,,,TP,2804,Candesartan,negative,-174.0793,C-10H-10N-2O-1,0.61,multiple
2795,Valsartan acid,164265-78-5,CAS_RN:164265-78-5,0.29,OC(=O)C1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,"InChI=1S/C14H10N4O2/c19-14(20)10-7-5-9(6-8-10)11-3-1-2-4-12(11)13-15-17-18-16-13/h1-8H,(H,19,20)(H,15,16,17,18)",USAWIVMZUYOXCF-UHFFFAOYSA-N,C14H10N4O2,266.0804,19388302,DTXSID20881090,,,,Pharmaceutical,Transformation product,,,,,,TP,2774,Irbesartan,negative,-162.1521,C-11H-18N-2O1,0.62,multiple
3257,"4-Amino-6-chloro-1,3-benzenedisulfonamide",121-30-2,CAS_RN:121-30-2,-1.04,NC1=C(C=C(C(Cl)=C1)S(N)(=O)=O)S(N)(=O)=O,"InChI=1S/C6H8ClN3O4S2/c7-3-1-4(8)6(16(10,13)14)2-5(3)15(9,11)12/h1-2H,8H2,(H2,9,11,12)(H2,10,13,14)",IHJCXVZDYSXXFT-UHFFFAOYSA-N,C6H8ClN3O4S2,284.9645,67136,DTXSID1059521,,,,Pharmaceutical,Transformation product,,,,,,TP,2610,Hydrochlorothiazide,negative,-12,C-1,0.15,Rearrangement
2899,1-Hydroxybenzotriazole,2592-95-2,CAS_RN:2592-95-2,0.27,ON1N=NC2=C1C=CC=C2,"InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H",ASOKPJOREAFHNY-UHFFFAOYSA-N,C6H5N3O,152.0698,75771,DTXSID3044627,1-Hydroxy-Benzotriazole,,,Corrosion inhibitor,Transformation product,,,,,,TP,166,1H-Benzotriazole,negative,33.0215,O1,0.23,oxidation
2900,4-Hydroxybenzotriazole,26725-51-9,CAS_RN:26725-51-9,-0.27,O=C1C=CC=C2NNN=C12,"InChI=1S/C6H5N3O/c10-5-3-1-2-4-6(5)8-9-7-4/h1-3,7,9H",NPZTUJOABDZTLV-UHFFFAOYSA-N,C6H5N3O,135.0433,135399369,-,4-Hydroxy-Benzotriazole,,,Corrosion inhibitor,Transformation product,,,,,,TP,166,1H-Benzotriazole,negative,15.995,O1,0.25,oxidation
3184,1H-Benzotriazole-5-carboxylic acid,23814-12-2,CAS_RN:23814-12-2,-2.24,OC(=O)C1=CC2=NNN=C2C=C1,"InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)",GUOVBFFLXKJFEE-UHFFFAOYSA-N,C7H5N3O2,163.0382,72917,DTXSID10881049,,,,Corrosion inhibitor,Transformation product,,,,,,TP,2791,4-Methylbenzotriazole,negative,29.9742,H-2O2,0.53,oxidation
3381,Cetirizine N-oxide,1076199-80-8,CAS_RN:1076199-80-8,-0.69,OC(=O)COCC[N+]1([O-])CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1,"InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)",IVDOUUOLLFEMJQ-UHFFFAOYSA-N,C21H25ClN2O4,404.1503,45038602,DTXSID90891484,,,,Pharmaceutical,Antihistamine,Transformation product,,,,,TP,2772,Cetirizine,negative,15.9949,O1,0.17,n-oxidation
3384,3-[(4-chlorobenzoyl)amino]propanoic acid,440341-75-3,CAS_RN:440341-75-3,-1.71,OC(=O)CCNC(=O)C1=CC=C(Cl)C=C1,"InChI=1S/C10H10ClNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14)",ZCGLNFAUVVHTQO-UHFFFAOYSA-N,C10H10ClNO3,227.0349,1235725,DTXSID80891493,,,,Pharmaceutical,Transformation product,,,,,,TP,209,Bezafibrate,negative,-134.0732,C-9H-10O-1,0.72,Rearrangement
3397,4'-Hydroxydiclofenac,64118-84-9,CAS_RN:64118-84-9,0.89,OC(=O)CC1=C(NC2=C(Cl)C=C(O)C=C2Cl)C=CC=C1,"InChI=1S/C14H11Cl2NO3/c15-10-6-9(18)7-11(16)14(10)17-12-4-2-1-3-8(12)5-13(19)20/h1-4,6-7,17-18H,5H2,(H,19,20)",KGVXVPRLBMWZLG-UHFFFAOYSA-N,C14H11Cl2NO3,311.0116,116545,DTXSID40214326,4'-Hydroxy Diclofenac,,,Pharmaceutical,Transformation product,,,,,,TP,201,Diclofenac,negative,15.9949,O1,0.16,oxidation
3399,Amisulpride N-oxide,71676-01-2,CAS_RN:71676-01-2,-0.87,CC[N+]1([O-])CCCC1CNC(=O)C1=CC(=C(N)C=C1OC)S(=O)(=O)CC,"InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)",LLIKIPAUZJTRGB-UHFFFAOYSA-N,C17H27N3O5S,385.1671,71313372,DTXSID60747025,,,,Pharmaceutical,Transformation product,,,,,,TP,2852,Amisulpride,negative,15.9949,O1,0.20,n-oxidation
3403,5-Hydroxydiclofenac,69002-84-2,CAS_RN:69002-84-2,0.93,OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC(O)=C1,"InChI=1S/C14H11Cl2NO3/c15-10-2-1-3-11(16)14(10)17-12-5-4-9(18)6-8(12)7-13(19)20/h1-6,17-18H,7H2,(H,19,20)",VNQURRWYKFZKJZ-UHFFFAOYSA-N,C14H11Cl2NO3,311.0116,3052566,DTXSID00219059,5-Hydroxy Diclofenac,,,Pharmaceutical,Transformation product,,,,,,TP,201,Diclofenac,negative,15.9949,O1,0.16,oxidation
3647,Albendazole sulfone,75184-71-3,CAS_RN:75184-71-3,1.58,CCCS(=O)(=O)C1=CC2=C(C=C1)N=C(NC(=O)OC)N2,"InChI=1S/C12H15N3O4S/c1-3-6-20(17,18)8-4-5-9-10(7-8)14-11(13-9)15-12(16)19-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)",CLSJYOLYMZNKJB-UHFFFAOYSA-N,C12H15N3O4S,297.0783,53174,DTXSID00226167,,,,Pharmaceutical,Anthelmintic,Transformation product,,,,,TP,3580,Albendazole,negative,31.9898,O2,0.18,sulphoxidation
2666,Fipronil,,,4.49,Nc1c(c(nn1-c1c(Cl)cc(cc1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F,"InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2",ZOCSXAVNDGMNBV-UHFFFAOYSA-N,C12H4Cl2F6N4O1S1,435.9387,3352,DTXSID4034609,,,,Pesticide,Insecticide,Pyrazole insecticides,Phenylpyrazole insecticides,,,,TP,2668,Fipronil-sulfide,negative,15.9949,O1,0.07,sulphoxidation
298,Sulfamethoxazole,,,0.14,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,C10H11N3O3S1,253.0521,5329,DTXSID8026064,,,,Pharmaceutical,Antiinfectives for systemic use,Antibacterials for systemic use,Sulfonamides and trimethoprim,Intermediate-acting sulfonamides,Antibiotic,J01EC01,TP,299,N4-Acetylsulfamethoxazole,negative,-42.0106,C-2H-2O-1,0.27,amide hydrolysis
3242,Betamethasone,,,1.68,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)CO,"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1",UREBDLICKHMUKA-DVTGEIKXSA-N,C22H29FO5,392.1999,9782,DTXSID3022667,,,,Pharmaceutical,Alimentary tract and metabolism,Glucocorticoide,,,,,TP,3244,Betamethasone-21-acetate,negative,-42.0106,C-2H-2O-1,0.21,ester cleavage
3634,Thiamphenicol,,,-0.22,CS(=O)(=O)c1ccc(cc1)C(O)C(CO)NC(=O)C(Cl)Cl,"InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)",OTVAEFIXJLOWRX-UHFFFAOYSA-N,C12H15Cl2NO5S,355.0048,5433,-,,,,Pharmaceutical,Antiinfectives for systemic use,Antibiotic,,,,,TP,3641,Florfenicol,negative,-1.9957,H1O1F-1,0.20,dehalogenation
2852,Amisulpride,,,-0.08,CCN1CCCC1CNC(=O)c1cc(c(N)cc1OC)S(=O)(=O)CC,"InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)",NTJOBXMMWNYJFB-UHFFFAOYSA-N,C17H27N3O4S,369.1722,2159,DTXSID5042613,,,,Pharmaceutical,Neuroleptic,,,,,,TP,3399,Amisulpride N-oxide,negative,-15.9949,O-1,0.20,nitro reduction
3066,4-Chlorophenol,,,2.27,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",WXNZTHHGJRFXKQ-UHFFFAOYSA-N,C6H5ClO,128.0029,4684,DTXSID1021871,,,,Pharmaceutical,Transformation product,,,,,,TP,2739,Climbazole,negative,-164.095,C-9H-12O-1N-2,0.87,ether cleavage
3066,4-Chlorophenol,,,2.27,Oc1ccc(Cl)cc1,"InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H",WXNZTHHGJRFXKQ-UHFFFAOYSA-N,C6H5ClO,128.0029,4684,DTXSID1021871,,,,Pharmaceutical,Transformation product,,,,,,TP,3604,Profoxydim,negative,-337.1712,C-18H-27O-3N-1S-1,0.94,ether cleavage
277,Atrazine-desethyl-2-hydroxy,,,1.01,CC(C)Nc1nc(N)nc(O)n1,"InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)",GCKLGRUZDXSATG-UHFFFAOYSA-N,C6H11N5O,169.0964,135510207,DTXSID80173802,Prometon-hydroxy-desisopropyl,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,279,Atrazine-2-hydroxy,negative,-28.0313,C-2H-4,0.22,secondary amine cleavage
277,Atrazine-desethyl-2-hydroxy,,,1.01,CC(C)Nc1nc(N)nc(O)n1,"InChI=1S/C6H11N5O/c1-3(2)8-5-9-4(7)10-6(12)11-5/h3H,1-2H3,(H4,7,8,9,10,11,12)",GCKLGRUZDXSATG-UHFFFAOYSA-N,C6H11N5O,169.0964,135510207,DTXSID80173802,Prometon-hydroxy-desisopropyl,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,142,Propazine-2-hydroxy,negative,-42.0469,C-3H-6,0.31,desisopropyl
185,Sulfathiazole,,,0.69,Nc1ccc(cc1)S(=O)(=O)Nc1nccs1,"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",JNMRHUJNCSQMMB-UHFFFAOYSA-N,C9H9N3O2S2,255.0136,5340,DTXSID8026068,,,,Pharmaceutical,Antiinfectives for systemic use,Antibiotics and chemotherapeutics for dermatological use,Chemotherapeutics for topical use,Sulfonamides,Antibiotic,D06BA02,TP,249,N4-Acetylsulfathiazole,negative,-42.0106,C-2H-2O-1,0.29,amide hydrolysis
289,Diuron-desdimethyl,,,2.09,NC(=O)Nc1ccc(Cl)c(Cl)c1,"InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)",CYESCLHCWJKRKM-UHFFFAOYSA-N,C7H6Cl2N2O,203.9857,16854,DTXSID2041468,"1-(3,4-Dichlorophenyl)urea",,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,Transformation product,,,TP,294,Diuron-desmonomethyl,negative,-14.0157,C-1H-2,0.15,urea derivative
672,Terbutylazine-desethyl-2-hydroxy,,,1.29,CC(C)(C)Nc1nc(N)nc(O)n1,"InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13)",NUISVCFZNCYUIM-UHFFFAOYSA-N,C7H13N5O,183.112,135612794,DTXSID60216887,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,TP,347,Terbutylazine-2-hydroxy,negative,-28.0313,C-2H-4,0.21,deethylation
698,Chloridazone-desphenyl,,,-0.78,Nc1cn[nH]c(=O)c1Cl,"InChI=1S/C4H4ClN3O/c5-3-2(6)1-7-8-4(3)9/h1H,(H3,6,8,9)",FEWPCPCEGBPTAL-UHFFFAOYSA-N,C4H4ClN3O,145.0043,95827,DTXSID50212792,,,,Pesticide,Herbicide,Pyridazinone herbicides,Transformation product,,,,TP,699,Chloridazone-methyl-desphenyl,negative,-14.0156,C-1H-2,0.30,demethylation
166,1H-Benzotriazole,,,1.29,c1ccc2[nH]nnc2c1,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,C6H5N3,119.0483,7220,DTXSID6020147,,,,Corrosion inhibitor,,,,,,,TP,3184,1H-Benzotriazole-5-carboxylic acid,negative,-43.9899,C-1O-2,0.57,decarboxylation
185,Sulfathiazole,127-76-4,CAS_RN:127-76-4,0.69,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1,"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",JNMRHUJNCSQMMB-UHFFFAOYSA-N,C9H9N3O2S2,255.0136,5340,DTXSID8026068,,,,Pharmaceutical,Antiinfectives for systemic use,Antibiotics and chemotherapeutics for dermatological use,Chemotherapeutics for topical use,Sulfonamides,Antibiotic,D06BA02,Parent,249,N4-Acetylsulfathiazole,positive,,,,
702,Aminopyrine,83-15-8,CAS_RN:83-15-8,1.15,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",RMMXTBMQSGEXHJ-UHFFFAOYSA-N,C13H17N3O,231.1372,6009,DTXSID7020504,,,,Pharmaceutical,Nervous System,Analgesic,Pyrazolones,,,N02BB03,Parent,236,4-Acetamidoantipyrine,positive,,,,
183,Sulfadimethoxine,83-15-8,CAS_RN:83-15-8,0.97,COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1,"InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)",ZZORFUFYDOWNEF-UHFFFAOYSA-N,C12H14N4O4S,310.0736,5323,DTXSID1023607,,,,Pharmaceutical,Antiinfectives for systemic use,Antibacterials for systemic use,Sulfonamides and trimethoprim,Long-acting sulfonamides,Antibiotic,J01ED02,Parent,245,N4-Acetylsulfadimethoxine,positive,,,,
181,Sulfamethazine,117-96-4,CAS_RN:117-96-4,0.39,CC1=CC(C)=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1,"InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)",ASWVTGNCAZCNNR-UHFFFAOYSA-N,C12H14N4O2S,278.0837,5327,DTXSID6021290,,,,Pharmaceutical,Antiinfectives for systemic use,Antibacterials for systemic use,Sulfonamides and trimethoprim,Short-acting sulfonamides,Antibiotic,J01EB03,Parent,247,N4-Acetylsulfamethazine,positive,,,,
179,Sulfadiazine,78649-41-9,CAS_RN:78649-41-9,0.13,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=N1,"InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)",SEEPANYCNGTZFQ-UHFFFAOYSA-N,C10H10N4O2S,250.0524,5215,DTXSID7044130,,,,Pharmaceutical,Antiinfectives for systemic use,Antibacterials for systemic use,Sulfonamides and trimethoprim,Intermediate-acting sulfonamides,Antibiotic,J01EC02,Parent,248,N4-Acetylsulfadiazine,positive,,,,
254,Dimethenamid,103-90-2,CAS_RN:103-90-2,2.92,COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C,"InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3",JLYFCTQDENRSOL-UHFFFAOYSA-N,C12H18ClNO2S,275.0747,91744,DTXSID4032376,,,,Pesticide,Herbicide,Amide herbicides,,,,,Parent,259,Dimethenamid OXA,positive,,,,
254,Dimethenamid,24341-30-8,CAS_RN:24341-30-8,2.92,COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C,"InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3",JLYFCTQDENRSOL-UHFFFAOYSA-N,C12H18ClNO2S,275.0747,91744,DTXSID4032376,,,,Pesticide,Herbicide,Amide herbicides,,,,,Parent,260,Dimethenamid ESA,positive,,,,
268,Metolachlor,100-90-3,CAS_RN:100-90-3,3.45,CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",WVQBLGZPHOPPFO-UHFFFAOYSA-N,C15H22ClNO2,283.1339,4169,DTXSID4022448,,,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,Chloroacetanilide herbicides,,,Parent,265,Metolachlor OXA,positive,,,,
132,Prometon,127-74-2,CAS_RN:127-74-2,2.22,COC1=NC(NC(C)C)=NC(NC(C)C)=N1,"InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",ISEUFVQQFVOBCY-UHFFFAOYSA-N,C10H19N5O,225.159,4928,DTXSID6022341,,,,Pesticide,Herbicide,Triazine herbicides,Methoxytriazine herbicides,,,,Parent,277,Atrazine-desethyl-2-hydroxy,positive,,,,
288,Atrazine,62883-00-5,CAS_RN:62883-00-5,2.20,CCNC1=NC(NC(C)C)=NC(Cl)=N1,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,C8H14Cl1N5,215.0938,2256,DTXSID9020112,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,,,,Parent,277,Atrazine-desethyl-2-hydroxy,positive,,,,
288,Atrazine,73334-07-3,CAS_RN:73334-07-3,2.20,CCNC1=NC(NC(C)C)=NC(Cl)=N1,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,C8H14Cl1N5,215.0938,2256,DTXSID9020112,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,,,,Parent,279,Atrazine-2-hydroxy,positive,,,,
302,Irgarol,1222-05-5,CAS_RN:1222-05-5,2.97,CSC1=NC(NC(C)(C)C)=NC(NC2CC2)=N1,"InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)",HDHLIWCXDDZUFH-UHFFFAOYSA-N,C11H19N5S1,253.1361,91590,DTXSID3032416,,,,Pesticide,Fungicide,Herbicide,Anti-fouling agent,,,,Parent,283,Irgarol-descyclopropyl,positive,,,,
286,Isoproturon,21145-77-7,CAS_RN:21145-77-7,2.57,CC(C)C1=CC=C(NC(=O)N(C)C)C=C1,"InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)",PUIYMUZLKQOUOZ-UHFFFAOYSA-N,C12H18N2O1,206.1419,36679,DTXSID1042077,,,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,,,,Parent,285,Isoproturon-didemethyl,positive,,,,
288,Atrazine,25057-89-0,CAS_RN:25057-89-0,2.20,CCNC1=NC(NC(C)C)=NC(Cl)=N1,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,C8H14Cl1N5,215.0938,2256,DTXSID9020112,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,,,,Parent,287,Atrazine-desisopropyl,positive,,,,
292,Diuron,87674-68-8,CAS_RN:87674-68-8,2.53,CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1,"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",XMTQQYYKAHVGBJ-UHFFFAOYSA-N,C9H10Cl2N2O1,232.017,3120,DTXSID0020446,,,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,,,,Parent,289,Diuron-desdimethyl,positive,,,,
292,Diuron,120-83-2,CAS_RN:120-83-2,2.53,CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1,"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",XMTQQYYKAHVGBJ-UHFFFAOYSA-N,C9H10Cl2N2O1,232.017,3120,DTXSID0020446,,,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,,,,Parent,294,Diuron-desmonomethyl,positive,,,,
117,Ethofumesate,120-83-2,CAS_RN:120-83-2,2.34,CCOC1OC2=C(C=C(OS(C)(=O)=O)C=C2)C1(C)C,"InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3",IRCMYGHHKLLGHV-UHFFFAOYSA-N,C13H18O5S1,286.0875,33360,DTXSID8034580,,,,Pesticide,Herbicide,Benzofuranyl alkylsulfonate herbicides,,,,,Parent,118,Ethofumesate-2-keto,positive,,,,
58,Metamitron,60207-90-1,CAS_RN:60207-90-1,0.44,CC1=NN=C(C(=O)N1N)C1=CC=CC=C1,"InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3",VHCNQEUWZYOAEV-UHFFFAOYSA-N,C10H10N4O1,202.0855,38854,DTXSID7047568,,,,Pesticide,Herbicide,Triazinone herbicides,,,,,Parent,4,Metamitron-desamino,positive,,,,
262,Simazine,134-62-3,CAS_RN:134-62-3,1.78,CCNC1=NC(NCC)=NC(Cl)=N1,"InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)",ODCWYMIRDDJXKW-UHFFFAOYSA-N,C7H12ClN5,201.0781,5216,DTXSID4021268,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,,,,Parent,668,Simazine-2-hydroxy,positive,,,,
284,Terbutylazine,6197-30-4,CAS_RN:6197-30-4,2.48,CCNC1=NC(NC(C)(C)C)=NC(Cl)=N1,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,C9H16ClN5,229.1094,22206,DTXSID4027608,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,,,,Parent,671,Terbutylazine-desethyl,positive,,,,
284,Terbutylazine,131-57-7,CAS_RN:131-57-7,2.48,CCNC1=NC(NC(C)(C)C)=NC(Cl)=N1,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,C9H16ClN5,229.1094,22206,DTXSID4027608,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,,,,Parent,672,Terbutylazine-desethyl-2-hydroxy,positive,,,,
2666,Fipronil,66108-95-0,CAS_RN:66108-95-0,4.49,NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F,"InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2",ZOCSXAVNDGMNBV-UHFFFAOYSA-N,C12H4Cl2F6N4O1S1,435.9387,3352,DTXSID4034609,,,,Pesticide,Insecticide,Pyrazole insecticides,Phenylpyrazole insecticides,,,,Parent,2668,Fipronil-sulfide,positive,,,,
169,Atenolol,70458-96-7,CAS_RN:70458-96-7,-2.14,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,"InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)",METKIMKYRPQLGS-UHFFFAOYSA-N,C14H22N2O3,266.163,2249,DTXSID2022628,,,,Pharmaceutical,Cardiovascular system,Beta blocker,"Beta blocking agents, selective",,,C07AB03,Parent,2670,Atenolol-desisopropyl,positive,,,,
128,Metsulfuron-methyl,83834-59-7,CAS_RN:83834-59-7,1.05,COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(OC)=NC(C)=N1,"InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)",RSMUVYRMZCOLBH-UHFFFAOYSA-N,C14H15N5O6S,381.0743,52999,DTXSID6023864,,,,Pesticide,Herbicide,Urea herbicides,Sulfonylurea herbicides,,,,Parent,126,Methyl 2-(aminosulfonyl)benzoate,positive,,,,
297,Dichlofluanid,144-83-2,CAS_RN:144-83-2,3.22,CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)C1=CC=CC=C1,"InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3",WURGXGVFSMYFCG-UHFFFAOYSA-N,C9H11Cl2FN2O2S2,331.9623,14145,DTXSID5041851,,,,Pesticide,Fungicide,,,,,,Parent,296,"N,N-Dimethylaminosulfanilide",positive,,,,
3242,Betamethasone,35256-85-0,CAS_RN:35256-85-0,1.68,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)CO,"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1",UREBDLICKHMUKA-DVTGEIKXSA-N,C22H29FO5,392.1999,9782,DTXSID3022667,,,,Pharmaceutical,Alimentary tract and metabolism,Glucocorticoide,,,,,Parent,3244,Betamethasone-21-acetate,positive,,,,
2550,Metformin,51235-04-2,CAS_RN:51235-04-2,-3.66,CN(C)C(=N)N=C(N)N,"InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)",XZWYZXLIPXDOLR-UHFFFAOYSA-N,C4H11N5,129.1014,4091,DTXSID2023270,,,,Pharmaceutical,Alimentary tract and metabolism,Drugs used in diabeties,"Blood glucose lowering drugs, excluding insulins",Biguanides,Antidiabetic,A10BA02,Parent,3253,Guanylurea,positive,,,,
2612,Dexamethasone,88-85-7,CAS_RN:88-85-7,1.68,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)CO,"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15+,16+,17+,19+,20+,21+,22+/m1/s1",UREBDLICKHMUKA-CXSFZGCWSA-N,C22H29FO5,392.1999,5743,DTXSID3020384,,,,Pharmaceutical,Systemic hormonal preparations,Corticosteroids for systemic use,Glucocorticoids,,,H02AB02,Parent,3264,Dexamethason-21-acetate,positive,,,,
3005,Pheniramine,104206-82-8,CAS_RN:104206-82-8,0.53,CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=N2,"InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3",IJHNSHDBIRRJRN-UHFFFAOYSA-N,C16H20N2,240.1626,4761,DTXSID0023454,,,,Pharmaceutical,Dermatological,Antihistamine,,,,,Parent,3254,Pheniramine-N-oxide,positive,,,,
2610,Hydrochlorothiazide,380412-59-9,CAS_RN:380412-59-9,-0.58,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl,"InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)",JZUFKLXOESDKRF-UHFFFAOYSA-N,C7H8ClN3O4S2,296.9645,3639,DTXSID2020713,,,,Pharmaceutical,Cardiovascular system,Diuretic,"Low-ceiling diuretics, thiazides","Thiazides, plain",,C03AA03,Parent,3256,Chlorothiazide,positive,,,,
124,Thifensulfuron-methyl,205939-58-8,CAS_RN:205939-58-8,1.03,COC(=O)C1=C(C=CS1)S(=O)(=O)NC(=O)NC1=NC(C)=NC(OC)=N1,"InChI=1S/C12H13N5O6S2/c1-6-13-10(16-12(14-6)23-3)15-11(19)17-25(20,21)7-4-5-24-8(7)9(18)22-2/h4-5H,1-3H3,(H2,13,14,15,16,17,19)",AHTPATJNIAFOLR-UHFFFAOYSA-N,C12H13N5O6S2,387.0307,73674,DTXSID1024124,,,,Pesticide,Herbicide,Urea herbicides,Sulfonylurea herbicides,,,,Parent,125,"2-Amino-4-methoxy-6-methyl-1,3,5 triazine",positive,,,,
128,Metsulfuron-methyl,94-74-6,CAS_RN:94-74-6,1.05,COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC1=NC(OC)=NC(C)=N1,"InChI=1S/C14H15N5O6S/c1-8-15-12(18-14(16-8)25-3)17-13(21)19-26(22,23)10-7-5-4-6-9(10)11(20)24-2/h4-7H,1-3H3,(H2,15,16,17,18,19,21)",RSMUVYRMZCOLBH-UHFFFAOYSA-N,C14H15N5O6S,381.0743,52999,DTXSID6023864,,,,Pesticide,Herbicide,Urea herbicides,Sulfonylurea herbicides,,,,Parent,125,"2-Amino-4-methoxy-6-methyl-1,3,5 triazine",positive,,,,
286,Isoproturon,122-34-9,CAS_RN:122-34-9,2.57,CC(C)C1=CC=C(NC(=O)N(C)C)C=C1,"InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)",PUIYMUZLKQOUOZ-UHFFFAOYSA-N,C12H18N2O1,206.1419,36679,DTXSID1042077,,,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,,,,Parent,52,4-Isopropylaniline,positive,,,,
268,Metolachlor,110964-79-9,CAS_RN:110964-79-9,3.45,CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",WVQBLGZPHOPPFO-UHFFFAOYSA-N,C15H22ClNO2,283.1339,4169,DTXSID4022448,,,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,Chloroacetanilide herbicides,,,Parent,67,Metolachlor-Morpholinone,positive,,,,
84,Dichlobenil,152019-73-3,CAS_RN:152019-73-3,3.04,ClC1=CC=CC(Cl)=C1C#N,InChI=1S/C7H3Cl2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H,YOYAIZYFCNQIRF-UHFFFAOYSA-N,C7H3Cl2N,170.9643,3031,DTXSID5032365,,,,Pesticide,Herbicide,,,,,,Parent,85,"2,6-Dichlorobenzamide",positive,,,,
90,Metribuzin,314-40-9,CAS_RN:314-40-9,1.96,CSC1=NN=C(C(=O)N1N)C(C)(C)C,"InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3",FOXFZRUHNHCZPX-UHFFFAOYSA-N,C8H14N4O1S1,214.0888,30479,DTXSID6024204,,,,Pesticide,Herbicide,Triazinone herbicides,,,,,Parent,91,Metribuzin-desamino,positive,,,,
90,Metribuzin,94-75-7,CAS_RN:94-75-7,1.96,CSC1=NN=C(C(=O)N1N)C(C)(C)C,"InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3",FOXFZRUHNHCZPX-UHFFFAOYSA-N,C8H14N4O1S1,214.0888,30479,DTXSID6024204,,,,Pesticide,Herbicide,Triazinone herbicides,,,,,Parent,93,Metribuzin-diketo,positive,,,,
196,Ranitidine,51218-45-2,CAS_RN:51218-45-2,0.13,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,"InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+",VMXUWOKSQNHOCA-UKTHLTGXSA-N,C13H22N4O3S,314.1413,3001055,-,,,,Pharmaceutical,Alimentary tract and metabolism,Drugs for acid related disorders,Drugs for peptic ulcer and gastro-oesophageal reflux disease (GORD),H2-receptor antagonists,Antiulcer,A02BA02,Parent,2737,Ranitidine-S-oxide,positive,,,,
196,Ranitidine,67129-08-2,CAS_RN:67129-08-2,0.13,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,"InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+",VMXUWOKSQNHOCA-UKTHLTGXSA-N,C13H22N4O3S,314.1413,3001055,-,,,,Pharmaceutical,Alimentary tract and metabolism,Drugs for acid related disorders,Drugs for peptic ulcer and gastro-oesophageal reflux disease (GORD),H2-receptor antagonists,Antiulcer,A02BA02,Parent,2738,Ranitidine-N-oxide,positive,,,,
278,Carbendazim,120-36-5,CAS_RN:120-36-5,1.80,COC(=O)NC1=NC2=C(N1)C=CC=C2,"InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)",TWFZGCMQGLPBSX-UHFFFAOYSA-N,C9H9N3O2,191.0695,25429,DTXSID4024729,,,,Pesticide,Fungicide,Benzimidazole fungicides,,,,,Parent,138,2-Aminobenzimidazole,positive,,,,
132,Prometon,96-45-7,CAS_RN:96-45-7,2.22,COC1=NC(NC(C)C)=NC(NC(C)C)=N1,"InChI=1S/C10H19N5O/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",ISEUFVQQFVOBCY-UHFFFAOYSA-N,C10H19N5O,225.159,4928,DTXSID6022341,,,,Pesticide,Herbicide,Triazine herbicides,Methoxytriazine herbicides,,,,Parent,142,Propazine-2-hydroxy,positive,,,,
151,Trinexapac-ethyl,116-06-3,CAS_RN:116-06-3,-2.37,CCOC(=O)C1CC(=O)C(=C(O)C2CC2)C(=O)C1,"InChI=1S/C13H16O5/c1-2-18-13(17)8-5-9(14)11(10(15)6-8)12(16)7-3-4-7/h7-8,16H,2-6H2,1H3",RVKCCVTVZORVGD-UHFFFAOYSA-N,C13H16O5,252.0998,92421,-,,,,Pesticide,Plant growth regulator,,,,,,Parent,150,Trinexapac acid,positive,,,,
298,Sulfamethoxazole,15545-48-9,CAS_RN:15545-48-9,0.14,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,C10H11N3O3S1,253.0521,5329,DTXSID8026064,,,,Pharmaceutical,Antiinfectives for systemic use,Antibacterials for systemic use,Sulfonamides and trimethoprim,Intermediate-acting sulfonamides,Antibiotic,J01EC01,Parent,299,N4-Acetylsulfamethoxazole,positive,,,,
286,Isoproturon,15972-60-8,CAS_RN:15972-60-8,2.57,CC(C)C1=CC=C(NC(=O)N(C)C)C=C1,"InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)",PUIYMUZLKQOUOZ-UHFFFAOYSA-N,C12H18N2O1,206.1419,36679,DTXSID1042077,,,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,,,,Parent,304,Isoproturon-monodemethyl,positive,,,,
288,Atrazine,1918-00-9,CAS_RN:1918-00-9,2.20,CCNC1=NC(NC(C)C)=NC(Cl)=N1,"InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14)",MXWJVTOOROXGIU-UHFFFAOYSA-N,C8H14Cl1N5,215.0938,2256,DTXSID9020112,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,,,,Parent,309,Atrazine-desethyl,positive,,,,
284,Terbutylazine,85721-33-1,CAS_RN:85721-33-1,2.48,CCNC1=NC(NC(C)(C)C)=NC(Cl)=N1,"InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15)",FZXISNSWEXTPMF-UHFFFAOYSA-N,C9H16ClN5,229.1094,22206,DTXSID4027608,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,,,,Parent,347,Terbutylazine-2-hydroxy,positive,,,,
3074,Permethrin,19988-24-0,CAS_RN:19988-24-0,5.70,CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1,"InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19-/m0/s1",RLLPVAHGXHCWKJ-HKUYNNGSSA-N,C21H20Cl2O3,390.0789,40463,DTXSID5052208,,,,Pesticide,Biocide,"Antiparasitic products, insecticides and repellents",Antiparasitic,,,,Parent,325,(3-Phenoxyphenyl)methanol,positive,,,,
3074,Permethrin,19988-24-0,CAS_RN:19988-24-0,5.70,CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1,"InChI=1S/C21H20Cl2O3/c1-21(2)17(12-18(22)23)19(21)20(24)25-13-14-7-6-10-16(11-14)26-15-8-4-3-5-9-15/h3-12,17,19H,13H2,1-2H3/t17-,19-/m0/s1",RLLPVAHGXHCWKJ-HKUYNNGSSA-N,C21H20Cl2O3,390.0789,40463,DTXSID5052208,,,,Pesticide,Biocide,"Antiparasitic products, insecticides and repellents",Antiparasitic,,,,Parent,326,3-Phenoxybenzoic acid,positive,,,,
107,Amitraz,10605-21-7,CAS_RN:10605-21-7,2.72,CN(C=NC1=C(C)C=C(C)C=C1)C=NC1=C(C)C=C(C)C=C1,"InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3",QXAITBQSYVNQDR-UHFFFAOYSA-N,C19H23N3,293.1892,36324,-,,,,Pesticide,Insecticide,,,,,,Parent,330,"2,4-dimethylphenylformamide",positive,,,,
107,Amitraz,2163-68-0,CAS_RN:2163-68-0,2.72,CN(C=NC1=C(C)C=C(C)C=C1)C=NC1=C(C)C=C(C)C=C1,"InChI=1S/C19H23N3/c1-14-6-8-18(16(3)10-14)20-12-22(5)13-21-19-9-7-15(2)11-17(19)4/h6-13H,1-5H3",QXAITBQSYVNQDR-UHFFFAOYSA-N,C19H23N3,293.1892,36324,-,,,,Pesticide,Insecticide,,,,,,Parent,331,"N'-(2,4-Dimethylphenyl)-N-methylformamidine",positive,,,,
334,Fluoxetine,26172-55-4,CAS_RN:26172-55-4,1.50,CNCCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1,"InChI=1S/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3",RTHCYVBBDHJXIQ-UHFFFAOYSA-N,C17H18F3NO,309.134,3386,DTXSID7023067,,,,Pharmaceutical,Nervous System,Psychoanaleptics,Antidepressant,Selective serotonin reuptake inhibitors,,N06AB03,Parent,335,Norfluoxetine,positive,,,,
336,Fenofibrate,2682-20-4,CAS_RN:2682-20-4,5.28,CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1,"InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3",YMTINGFKWWXKFG-UHFFFAOYSA-N,C20H21Cl1O4,360.1128,3339,DTXSID2029874,,,,Pharmaceutical,Cardiovascular system,Lipid modifying agents,"Lipid modifying agents, plain",Fibrates,Antilipemic,C10AB05,Parent,337,Fenofibric acid,positive,,,,
297,Dichlofluanid,731-27-1,CAS_RN:731-27-1,3.22,CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)C1=CC=CC=C1,"InChI=1S/C9H11Cl2FN2O2S2/c1-13(2)18(15,16)14(17-9(10,11)12)8-6-4-3-5-7-8/h3-7H,1-2H3",WURGXGVFSMYFCG-UHFFFAOYSA-N,C9H11Cl2FN2O2S2,331.9623,14145,DTXSID5041851,,,,Pesticide,Fungicide,,,,,,Parent,341,"N,N-Dimethylsulfamide",positive,,,,
268,Metolachlor,30125-65-6,CAS_RN:30125-65-6,3.45,CCC1=C(N(C(C)COC)C(=O)CCl)C(C)=CC=C1,"InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3",WVQBLGZPHOPPFO-UHFFFAOYSA-N,C15H22ClNO2,283.1339,4169,DTXSID4022448,,,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,Chloroacetanilide herbicides,,,Parent,502,Metolachlor ESA,positive,,,,
658,Oseltamivir,5915-41-3,CAS_RN:5915-41-3,-1.07,CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1,"InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1",VSZGPKBBMSAYNT-RRFJBIMHSA-N,C16H28N2O4,312.2049,65028,DTXSID9044291,,,,Pharmaceutical,Antiinfectives for systemic use,Antivirals for systemic use,Direct acting antivirals,Neuraminidase inhibitors,,J05AH02,Parent,659,Oseltamivir acid,positive,,,,
709,Flufenacet,56046-17-4,CAS_RN:56046-17-4,3.22,CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1,"InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3",IANUJLZYFUDJIH-UHFFFAOYSA-N,C14H13F4N3O2S,363.0665,86429,DTXSID2032552,,,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,,,,Parent,663,Flufenacet ESA,positive,,,,
709,Flufenacet,34123-59-6,CAS_RN:34123-59-6,3.22,CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1,"InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3",IANUJLZYFUDJIH-UHFFFAOYSA-N,C14H13F4N3O2S,363.0665,86429,DTXSID2032552,,,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,,,,Parent,664,Flufenacet OXA,positive,,,,
708,Propachlor,1007-28-9,CAS_RN:1007-28-9,2.39,CC(C)N(C(=O)CCl)C1=CC=CC=C1,"InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3",MFOUDYKPLGXPGO-UHFFFAOYSA-N,C11H14ClNO,211.0764,4931,DTXSID4024274,,,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,Chloroacetanilide herbicides,,,Parent,665,Propachlor ESA,positive,,,,
708,Propachlor,1912-24-9,CAS_RN:1912-24-9,2.39,CC(C)N(C(=O)CCl)C1=CC=CC=C1,"InChI=1S/C11H14ClNO/c1-9(2)13(11(14)8-12)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3",MFOUDYKPLGXPGO-UHFFFAOYSA-N,C11H14ClNO,211.0764,4931,DTXSID4024274,,,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,Chloroacetanilide herbicides,,,Parent,666,Propachlor OXA,positive,,,,
88,Chloridazon,1698-60-8,CAS_RN:1698-60-8,1.11,NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1,"InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2",WYKYKTKDBLFHCY-UHFFFAOYSA-N,C10H8Cl1N3O1,221.0356,15546,DTXSID3034872,,,,Pesticide,Herbicide,Pyridazinone herbicides,,,,,Parent,698,Chloridazone-desphenyl,positive,,,,
169,Atenolol,99105-77-8,CAS_RN:99105-77-8,-2.14,CC(C)NCC(O)COC1=CC=C(CC(N)=O)C=C1,"InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)",METKIMKYRPQLGS-UHFFFAOYSA-N,C14H22N2O3,266.163,2249,DTXSID2022628,,,,Pharmaceutical,Cardiovascular system,Beta blocker,"Beta blocking agents, selective",,,C07AB03,Parent,697,Atenolol acid,positive,,,,
172,Metoprolol,53250-83-2,CAS_RN:53250-83-2,-0.81,COCCC1=CC=C(OCC(O)CNC(C)C)C=C1,"InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3",IUBSYMUCCVWXPE-UHFFFAOYSA-N,C15H25NO3,267.1834,4171,DTXSID2023309,,,,Pharmaceutical,Cardiovascular system,Beta blocker,"Beta blocking agents, selective",,,C07AB02,Parent,697,Atenolol acid,positive,,,,
88,Chloridazon,330-54-1,CAS_RN:330-54-1,1.11,NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1,"InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2",WYKYKTKDBLFHCY-UHFFFAOYSA-N,C10H8Cl1N3O1,221.0356,15546,DTXSID3034872,,,,Pesticide,Herbicide,Pyridazinone herbicides,,,,,Parent,699,Chloridazone-methyl-desphenyl,positive,,,,
269,Metazachlor,333-41-5,CAS_RN:333-41-5,2.98,CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl,"InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3",STEPQTYSZVCJPV-UHFFFAOYSA-N,C14H16ClN3O,277.0982,49384,DTXSID4058156,,,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,Chloroacetanilide herbicides,,,Parent,706,Metazachlor OXA,positive,,,,
2603,Gemcitabine,3567-62-2,CAS_RN:3567-62-2,-1.47,NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F,"InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1",SDUQYLNIPVEERB-QPPQHZFASA-N,C9H11F2N3O4,263.0718,60750,DTXSID3040487,,,,Pharmaceutical,Antineoplastic and immunomodulating agents,Antineoplastic agents,Antimetabolites,Pyrimidine analogues,Cytostatic,L01BC05,Parent,2649,"2',2'-Difluorodeoxyuridine",positive,,,,
707,Dimethachlor,52-51-7,CAS_RN:52-51-7,2.59,COCCN(C(=O)CCl)C1=C(C)C=CC=C1C,"InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3",SCCDDNKJYDZXMM-UHFFFAOYSA-N,C13H18ClNO2,255.1026,39722,DTXSID3058111,,,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,Chloroacetanilide herbicides,,,Parent,2535,Dimethachlor ESA,positive,,,,
707,Dimethachlor,,,2.59,COCCN(C(=O)CCl)C1=C(C)C=CC=C1C,"InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3",SCCDDNKJYDZXMM-UHFFFAOYSA-N,C13H18ClNO2,255.1026,39722,DTXSID3058111,,,,Pesticide,Herbicide,Amide herbicides,Anilide herbicides,Chloroacetanilide herbicides,,,Parent,2536,Dimethachlor OXA,positive,,,,
702,Aminopyrine,,,1.15,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",RMMXTBMQSGEXHJ-UHFFFAOYSA-N,C13H17N3O,231.1372,6009,DTXSID7020504,,,,Pharmaceutical,Nervous System,Analgesic,Pyrazolones,,,N02BB03,Parent,845,4-Aminoantipyrine,positive,,,,
194,Carbamazepine,,,2.77,NC(=O)N1C2=C(C=CC=C2)C=CC2=C1C=CC=C2,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,C15H12N2O,236.095,2554,DTXSID4022731,,,,Pharmaceutical,Nervous System,Antiepileptic,Carboxamide derivatives,,,N03AF01,Parent,916,"Carbamazepine-10,11-epoxide",positive,,,,
194,Carbamazepine,,,2.77,NC(=O)N1C2=C(C=CC=C2)C=CC2=C1C=CC=C2,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,C15H12N2O,236.095,2554,DTXSID4022731,,,,Pharmaceutical,Nervous System,Antiepileptic,Carboxamide derivatives,,,N03AF01,Parent,992,Iminostilbene,positive,,,,
645,Venlafaxine,26225-79-6,CAS_RN:26225-79-6,0.84,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",PNVNVHUZROJLTJ-UHFFFAOYSA-N,C17H27NO2,277.2042,5656,DTXSID6023737,,,,Pharmaceutical,Nervous System,Psychoanaleptics,Antidepressant,,,N06AX16,Parent,1034,N-Desvenlafaxine,positive,,,,
702,Aminopyrine,26244-33-7,CAS_RN:26244-33-7,1.15,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",RMMXTBMQSGEXHJ-UHFFFAOYSA-N,C13H17N3O,231.1372,6009,DTXSID7020504,,,,Pharmaceutical,Nervous System,Analgesic,Pyrazolones,,,N02BB03,Parent,1038,4-Formylaminoantipyrine,positive,,,,
645,Venlafaxine,79622-59-6,CAS_RN:79622-59-6,0.84,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",PNVNVHUZROJLTJ-UHFFFAOYSA-N,C17H27NO2,277.2042,5656,DTXSID6023737,,,,Pharmaceutical,Nervous System,Psychoanaleptics,Antidepressant,,,N06AX16,Parent,1053,O-Desvenlafaxine,positive,,,,
645,Venlafaxine,723-46-6,CAS_RN:723-46-6,0.84,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",PNVNVHUZROJLTJ-UHFFFAOYSA-N,C17H27NO2,277.2042,5656,DTXSID6023737,,,,Pharmaceutical,Nervous System,Psychoanaleptics,Antidepressant,,,N06AX16,Parent,2657,"N,O-Didesvenlafaxine",positive,,,,
674,Verapamil,36993-94-9,CAS_RN:36993-94-9,2.42,COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC,"InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3",SGTNSNPWRIOYBX-UHFFFAOYSA-N,C27H38N2O4,454.2832,2520,DTXSID9041152,,,,Pharmaceutical,Cardiovascular system,Calcium channel blockers,Selective calcium channel blockers with direct cardiac effects,Phenylalkylamine derivatives,Calcium antagonist,C08DA01,Parent,2637,D617,positive,,,,
645,Venlafaxine,,,0.84,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",PNVNVHUZROJLTJ-UHFFFAOYSA-N,C17H27NO2,277.2042,5656,DTXSID6023737,,,,Pharmaceutical,Nervous System,Psychoanaleptics,Antidepressant,,,N06AX16,Parent,2658,"N,N-Didesvenlafaxine",positive,,,,
194,Carbamazepine,,,2.77,NC(=O)N1C2=C(C=CC=C2)C=CC2=C1C=CC=C2,"InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18)",FFGPTBGBLSHEPO-UHFFFAOYSA-N,C15H12N2O,236.095,2554,DTXSID4022731,,,,Pharmaceutical,Nervous System,Antiepileptic,Carboxamide derivatives,,,N03AF01,Parent,2701,"Carbamazepine-10,11-dihydro-10,11-dihydroxy",positive,,,,
293,Diazinon,,,4.19,CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C,"InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3",FHIVAFMUCKRCQO-UHFFFAOYSA-N,C12H21N2O3P1S1,304.1011,3017,DTXSID9020407,,,,Pesticide,Insecticide,Organophosphorus insecticides,Organothiophosphate insecticides,Heterocyclic organothiophosphate insecticides,,,Parent,2705,Diazoxon,positive,,,,
89,Azoxystrobin,,,4.22,CO\C=C(\C(=O)OC)C1=CC=CC=C1OC1=NC=NC(OC2=C(C=CC=C2)C#N)=C1,"InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+",WFDXOXNFNRHQEC-GHRIWEEISA-N,C22H17N3O5,403.1168,3034285,DTXSID0032520,,,,Pesticide,Fungicide,Antibiotic fungicides,Strobilurin fungicides,,,,Parent,2734,Azoxystrobin acid,positive,,,,
293,Diazinon,,,4.19,CCOP(=S)(OCC)OC1=NC(=NC(C)=C1)C(C)C,"InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3",FHIVAFMUCKRCQO-UHFFFAOYSA-N,C12H21N2O3P1S1,304.1011,3017,DTXSID9020407,,,,Pesticide,Insecticide,Organophosphorus insecticides,Organothiophosphate insecticides,Heterocyclic organothiophosphate insecticides,,,Parent,2706,Pyrimidinol,positive,,,,
702,Aminopyrine,58-15-1,CAS_RN:58-15-1,1.15,CN(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1,"InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3",RMMXTBMQSGEXHJ-UHFFFAOYSA-N,C13H17N3O,231.1372,6009,DTXSID7020504,,,,Pharmaceutical,Nervous System,Analgesic,Pyrazolones,,,N02BB03,Parent,2708,AMDOPH,positive,,,,
2583,Valsartan,26259-45-0,CAS_RN:26259-45-0,2.66,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,"InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1",ACWBQPMHZXGDFX-QFIPXVFZSA-N,C24H29N5O3,435.227,60846,-,,,,Pharmaceutical,Cardiovascular system,Agents acting on the renin-angiotensin system,"Angiotensin II antagonists, plain",Antihypertension,,C09CA03,Parent,2795,Valsartan acid,positive,,,,
2794,Losartan,7286-69-3,CAS_RN:7286-69-3,5.06,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,"InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)",PSIFNNKUMBGKDQ-UHFFFAOYSA-N,C22H23ClN6O,422.1622,3961,DTXSID7023227,,,,Pharmaceutical,Cardiovascular system,Antihypertension,,,,,Parent,2795,Valsartan acid,positive,,,,
2804,Candesartan,30125-63-4,CAS_RN:30125-63-4,2.05,CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,"InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)",HTQMVQVXFRQIKW-UHFFFAOYSA-N,C24H20N6O3,440.1597,2541,DTXSID0022725,,,,Pharmaceutical,Sartan,,,,,,Parent,2795,Valsartan acid,positive,,,,
2774,Irbesartan,66753-06-8,CAS_RN:66753-06-8,5.47,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,"InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)",YOSHYTLCDANDAN-UHFFFAOYSA-N,C25H28N6O,428.2325,3749,DTXSID0023169,,,,Pharmaceutical,Cardiovascular system,Antihypertension,,,,,Parent,2795,Valsartan acid,positive,,,,
166,1H-Benzotriazole,402-45-9,CAS_RN:402-45-9,1.26,N1N=C2C=CC=CC2=N1,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,C6H5N3,119.0483,7220,DTXSID6020147,,,,Corrosion inhibitor,,,,,,,Parent,2798,1-Methylbenzotriazole,positive,,,,
2610,Hydrochlorothiazide,120067-83-6,CAS_RN:120067-83-6,-0.58,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl,"InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)",JZUFKLXOESDKRF-UHFFFAOYSA-N,C7H8ClN3O4S2,296.9645,3639,DTXSID2020713,,,,Pharmaceutical,Cardiovascular system,Diuretic,"Low-ceiling diuretics, thiazides","Thiazides, plain",,C03AA03,Parent,3257,"4-Amino-6-chloro-1,3-benzenedisulfonamide",positive,,,,
3004,Pargyline,205650-65-3,CAS_RN:205650-65-3,1.24,CN(CC#C)CC1=CC=CC=C1,"InChI=1S/C11H13N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3",DPWPWRLQFGFJFI-UHFFFAOYSA-N,C11H13N,159.1048,4688,DTXSID3023423,,,,Pharmaceutical,Nervous System,Analgesic,,,,,Parent,3271,Pargyline-N-oxide,positive,,,,
3274,Mianserin,81346-71-6,CAS_RN:81346-71-6,3.57,CN1CCN2C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1,"InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3",UEQUQVLFIPOEMF-UHFFFAOYSA-N,C18H20N2,264.1626,4184,DTXSID6023317,,,,Pharmaceutical,Nervous System,Antidepressant,,,,,Parent,3277,Normianserin,positive,,,,
3274,Mianserin,873988-46-6,CAS_RN:873988-46-6,3.57,CN1CCN2C(C1)C1=C(CC3=C2C=CC=C3)C=CC=C1,"InChI=1S/C18H20N2/c1-19-10-11-20-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(20)13-19/h2-9,18H,10-13H2,1H3",UEQUQVLFIPOEMF-UHFFFAOYSA-N,C18H20N2,264.1626,4184,DTXSID6023317,,,,Pharmaceutical,Nervous System,Antidepressant,,,,,Parent,3278,Mianserin-N-oxide,positive,,,,
2572,Lidocaine,71320-77-9,CAS_RN:71320-77-9,2.02,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,"InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",NNJVILVZKWQKPM-UHFFFAOYSA-N,C14H22N2O,234.1732,3676,DTXSID1045166,,,,Pharmaceutical,Nervous System,Anaesthetic,Local anaesthetic,Amides,,N01BB02,Parent,3279,Lidocaine-N-oxide,positive,,,,
3008,Nicotine,84057-84-1,CAS_RN:84057-84-1,-0.42,CN1CCC[C@H]1C1=CN=CC=C1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",SNICXCGAKADSCV-JTQLQIEISA-N,C10H14N2,162.1157,89594,DTXSID1020930,,,,Natural product,Stimulants,,,,,,Parent,3280,Nornicotine,positive,,,,
3275,Deprenyl,22204-53-1,CAS_RN:22204-53-1,1.17,C[C@H](CC1=CC=CC=C1)N(C)CC#C,"InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1",MEZLKOACVSPNER-GFCCVEGCSA-N,C13H17N,187.1361,26757,DTXSID6023575,Selegiline,,,Pharmaceutical,Antiparkinson,,,,,,Parent,3281,Nordeprenyl,positive,,,,
3008,Nicotine,,,-0.42,CN1CCC[C@H]1C1=CN=CC=C1,"InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1",SNICXCGAKADSCV-JTQLQIEISA-N,C10H14N2,162.1157,89594,DTXSID1020930,,,,Natural product,Stimulants,,,,,,Parent,3282,Cotinine,positive,,,,
2567,Tramadol,,,0.24,COC1=CC(=CC=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1",TVYLLZQTGLZFBW-ZBFHGGJFSA-N,C16H25NO2,263.1885,33741,DTXSID90858931,,,,Pharmaceutical,Nervous System,Analgesic,Opioid,,,N02AX02,Parent,3310,Tramadol N-oxide,positive,,,,
2561,Gabapentin,57683-71-3,CAS_RN:57683-71-3,-1.27,NCC1(CC(O)=O)CCCCC1,"InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12)",UGJMXCAKCUNAIE-UHFFFAOYSA-N,C9H17NO2,171.1259,3446,DTXSID0020074,,,,Pharmaceutical,Nervous System,Antiepileptic,,,,N03AX12,Parent,3312,Gabapentin Related Compound E,positive,,,,
166,1H-Benzotriazole,57683-71-3,CAS_RN:57683-71-3,1.26,N1N=C2C=CC=CC2=N1,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,C6H5N3,119.0483,7220,DTXSID6020147,,,,Corrosion inhibitor,,,,,,,Parent,2899,1-Hydroxybenzotriazole,positive,,,,
166,1H-Benzotriazole,,,1.26,N1N=C2C=CC=CC2=N1,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,C6H5N3,119.0483,7220,DTXSID6020147,,,,Corrosion inhibitor,,,,,,,Parent,2900,4-Hydroxybenzotriazole,positive,,,,
2817,Cocaine,,,0.44,COC(=O)C1C2CCC(CC1OC(=O)C1=CC=CC=C1)N2C,"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3",ZPUCINDJVBIVPJ-UHFFFAOYSA-N,C17H21NO4,303.1471,2826,-,,,,Pharmaceutical,Illicit drugs and related compounds,Stimulants,Recreational drug,Anaesthetic,,,Parent,2823,Benzoylecgonine,positive,,,,
2828,Methadone,,,2.90,CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1,"InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3",USSIQXCVUWKGNF-UHFFFAOYSA-N,C21H27NO,309.2093,4095,DTXSID7023273,,,,Pharmaceutical,Nervous System,Anaesthetic,Opioid,,,,Parent,2825,"2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine",positive,,,,
2937,Methiocarb,10599-70-9,CAS_RN:10599-70-9,3.13,CNC(=O)OC1=CC(C)=C(SC)C(C)=C1,"InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13)",YFBPRJGDJKVWAH-UHFFFAOYSA-N,C11H15NO2S,225.0823,16248,DTXSID3032626,,,,Pesticide,Insecticide,,,,,,Parent,2953,Methiocarb sulfoxide,positive,,,,
2954,Thiacloprid,617-94-7,CAS_RN:617-94-7,2.06,C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl,"InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2",HOKKPVIRMVDYPB-UHFFFAOYSA-N,C10H9ClN4S,252.0236,115224,-,,,,Pesticide,Insecticide,,,,,,Parent,2955,Thiacloprid-amide,positive,,,,
2709,Imidacloprid,112-26-5,CAS_RN:112-26-5,-3.74,[O-][N+](=O)NC1=NCCN1CC1=CN=C(Cl)C=C1,"InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)",YWTYJOPNNQFBPC-UHFFFAOYSA-N,C9H10ClN5O2,255.0523,86418,DTXSID5032442,,,,Pesticide,Insecticide,Nicotinoid insecticides,Nitroguanidine insecticides,,,,Parent,2956,Imidacloprid-urea,positive,,,,
2845,Capecitabine,579-10-2,CAS_RN:579-10-2,0.34,CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O,"InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1",GAGWJHPBXLXJQN-UORFTKCHSA-N,C15H22FN3O6,359.1493,60953,DTXSID3046451,,,,Pharmaceutical,Cytostatic,,,,,,Parent,2862,"2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine",positive,,,,
2709,Imidacloprid,140-66-9,CAS_RN:140-66-9,-3.74,[O-][N+](=O)NC1=NCCN1CC1=CN=C(Cl)C=C1,"InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13)",YWTYJOPNNQFBPC-UHFFFAOYSA-N,C9H10ClN5O2,255.0523,86418,DTXSID5032442,,,,Pesticide,Insecticide,Nicotinoid insecticides,Nitroguanidine insecticides,,,,Parent,3059,Imidacloprid-desnitro,positive,,,,
2791,4-Methylbenzotriazole,29878-31-7,CAS_RN:29878-31-7,1.77,CC1=CC=CC2=NNN=C12,"InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)",CMGDVUCDZOBDNL-UHFFFAOYSA-N,C7H7N3,133.064,122499,DTXSID50274037,4-Methyl-Benzotriazole,,,Corrosion inhibitor,Transformation product,,,,,,Parent,3184,1H-Benzotriazole-5-carboxylic acid,positive,,,,
3185,"1H-1,2,3-triazole",119-63-1,CAS_RN:119-63-1,-0.50,N1N=CC=N1,"InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)",QWENRTYMTSOGBR-UHFFFAOYSA-N,C2H3N3,69.0327,67516,DTXSID30870495,,,,Multiple,Transformation product,,,,,,Parent,3186,"1H-1,2,3-triazole-5-OH",positive,,,,
2772,Cetirizine,122-99-6,CAS_RN:122-99-6,0.81,N1([C@@H](c2ccc(Cl)cc2)c2ccccc2)CCN(CCOCC(O)=O)CC1,"InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1",ZKLPARSLTMPFCP-OAQYLSRUSA-N,C21H25ClN2O3,388.1554,1549000,DTXSID60156294,,,,Pharmaceutical,Antihistamine,,,,,,Parent,3381,Cetirizine N-oxide,positive,,,,
2772,Cetirizine,111-96-6,CAS_RN:111-96-6,0.81,N1([C@@H](c2ccc(Cl)cc2)c2ccccc2)CCN(CCOCC(O)=O)CC1,"InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1",ZKLPARSLTMPFCP-OAQYLSRUSA-N,C21H25ClN2O3,388.1554,1549000,DTXSID60156294,,,,Pharmaceutical,Antihistamine,,,,,,Parent,3383,1-[(4-Chlorophenyl)phenylmethyl]piperazine,positive,,,,
209,Bezafibrate,102625-70-7,CAS_RN:102625-70-7,0.97,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O,"InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)",IIBYAHWJQTYFKB-UHFFFAOYSA-N,C19H20ClNO4,361.1081,39042,DTXSID3029869,,,,Pharmaceutical,Cardiovascular system,Lipid modifying agents,"Lipid modifying agents, plain",Fibrates,Antilipemic,C10AB02,Parent,3384,3-[(4-chlorobenzoyl)amino]propanoic acid,positive,,,,
645,Venlafaxine,93413-69-5,CAS_RN:93413-69-5,0.84,COC1=CC=C(C=C1)C(CN(C)C)C1(O)CCCCC1,"InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",PNVNVHUZROJLTJ-UHFFFAOYSA-N,C17H27NO2,277.2042,5656,DTXSID6023737,,,,Pharmaceutical,Nervous System,Psychoanaleptics,Antidepressant,,,N06AX16,Parent,3396,Venlafaxine N-oxide,positive,,,,
201,Diclofenac,126-86-3,CAS_RN:126-86-3,1.37,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,"InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)",DCOPUUMXTXDBNB-UHFFFAOYSA-N,C14H11Cl2N1O2,295.0167,3033,DTXSID6022923,,,,Pharmaceutical,Musculo-skeletal system,Antiinflammatory and antirheumatic products,"Antiinflammatory and antirheumatic products, non-steroids",Acetic acid derivatives and related substances,,M01AB05,Parent,3397,4'-Hydroxydiclofenac,positive,,,,
2567,Tramadol,4710-17-2,CAS_RN:4710-17-2,0.24,COC1=CC(=CC=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1",TVYLLZQTGLZFBW-ZBFHGGJFSA-N,C16H25NO2,263.1885,33741,DTXSID90858931,,,,Pharmaceutical,Nervous System,Analgesic,Opioid,,,N02AX02,Parent,3398,N-Bisdesmethyltramadol,positive,,,,
2852,Amisulpride,1085-98-9,CAS_RN:1085-98-9,-0.08,CCN1CCCC1CNC(=O)C1=C(OC)C=C(N)C(=C1)S(=O)(=O)CC,"InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)",NTJOBXMMWNYJFB-UHFFFAOYSA-N,C17H27N3O4S,369.1722,2159,DTXSID5042613,,,,Pharmaceutical,Neuroleptic,,,,,,Parent,3399,Amisulpride N-oxide,positive,,,,
201,Diclofenac,,,1.37,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,"InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)",DCOPUUMXTXDBNB-UHFFFAOYSA-N,C14H11Cl2N1O2,295.0167,3033,DTXSID6022923,,,,Pharmaceutical,Musculo-skeletal system,Antiinflammatory and antirheumatic products,"Antiinflammatory and antirheumatic products, non-steroids",Acetic acid derivatives and related substances,,M01AB05,Parent,3403,5-Hydroxydiclofenac,positive,,,,
3005,Pheniramine,1689-84-5,CAS_RN:1689-84-5,0.53,CN(C)CCC(C1=CC=CC=C1)C2=CC=CC=N2,"InChI=1S/C16H20N2/c1-18(2)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3",IJHNSHDBIRRJRN-UHFFFAOYSA-N,C16H20N2,240.1626,4761,DTXSID0023454,,,,Pharmaceutical,Dermatological,Antihistamine,,,,,Parent,3420,N-Desmethylpheniramine,positive,,,,
191,Clarithromycin,987-24-6,CAS_RN:987-24-6,1.84,CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O)OC,"InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3/t19-,20-,21+,22+,23-,24+,25+,26-,27+,29-,30+,31-,32+,33-,35+,36-,37-,38-/m1/s1",AGOYDEPGAOXOCK-KCBOHYOISA-N,C38H69NO13,747.4769,84029,DTXSID3022829,,,,Pharmaceutical,Antiinfectives for systemic use,Antibacterials for systemic use,"Macrolides, lincosamines and streptogramins",Macrolides,Antibiotic,J01FA09,Parent,3446,Clarithromycin N-oxide,positive,,,,
3275,Deprenyl,51200-87-4,CAS_RN:51200-87-4,1.17,C[C@H](CC1=CC=CC=C1)N(C)CC#C,"InChI=1S/C13H17N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h1,5-9,12H,10-11H2,2-3H3/t12-/m1/s1",MEZLKOACVSPNER-GFCCVEGCSA-N,C13H17N,187.1361,26757,DTXSID6023575,Selegiline,,,Pharmaceutical,Antiparkinson,,,,,,Parent,3461,R-Deprenyl N-oxide,positive,,,,
154,Kresoxim-methyl,96180-79-9,CAS_RN:96180-79-9,4.34,CO\N=C(\C(=O)OC)C1=C(COC2=C(C)C=CC=C2)C=CC=C1,"InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17+",ZOTBXTZVPHCKPN-HTXNQAPBSA-N,C18H19NO4,313.1314,6112114,DTXSID2032558,,,,Pesticide,Fungicide,Antibiotic fungicides,Strobilurin fungicides,,,,Parent,3463,Kresoxim-methyl acid,positive,,,,
2572,Lidocaine,154037-70-4,CAS_RN:154037-70-4,2.02,CCN(CC)CC(=O)NC1=C(C)C=CC=C1C,"InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",NNJVILVZKWQKPM-UHFFFAOYSA-N,C14H22N2O,234.1732,3676,DTXSID1045166,,,,Pharmaceutical,Nervous System,Anaesthetic,Local anaesthetic,Amides,,N01BB02,Parent,3471,Norlidocaine,positive,,,,
2861,Trimipramine,123304-10-9,CAS_RN:123304-10-9,2.37,CC(CN(C)C)CN1C2=CC=CC=C2CCC2=C1C=CC=C2,"InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3",ZSCDBOWYZJWBIY-UHFFFAOYSA-N,C20H26N2,294.2096,5584,DTXSID8023715,,,,Pharmaceutical,Nervous System,Antidepressant,,,,,Parent,3561,Trimipramine N-oxide,positive,,,,
2567,Tramadol,,,0.24,COC1=CC(=CC=C1)[C@@]1(O)CCCC[C@@H]1CN(C)C,"InChI=1S/C16H25NO2/c1-17(2)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)19-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1",TVYLLZQTGLZFBW-ZBFHGGJFSA-N,C16H25NO2,263.1885,33741,DTXSID90858931,,,,Pharmaceutical,Nervous System,Analgesic,Opioid,,,N02AX02,Parent,3565,N-Desmethyltramadol,positive,,,,
2841,Clozapine,111755-37-4,CAS_RN:111755-37-4,0.74,CN1CCN(CC1)C1=C2C=CC=CC2=NC2=C(N1)C=C(Cl)C=C2,"InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,21H,8-11H2,1H3",ZUXABONWMNSFBN-UHFFFAOYSA-N,C18H19ClN4,326.1298,135398737,-,,,,Pharmaceutical,Neuroleptic,,,,,,Parent,3607,Norclozapine,positive,,,,
2626,Diazepam,101064-48-6,CAS_RN:101064-48-6,3.08,CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1,"InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3",AAOVKJBEBIDNHE-UHFFFAOYSA-N,C16H13ClN2O,284.0716,3016,DTXSID4020406,,,,Pharmaceutical,Nervous System,Psycholeptics,Anxiolytic,Benzodiazepine derivatives,Anticonvulsive,N05BA01,Parent,3608,Nordiazepam,positive,,,,
3640,Fentanyl,118399-22-7,CAS_RN:118399-22-7,2.05,CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1)C1=CC=CC=C1,"InChI=1S/C22H28N2O/c1-2-22(25)24(20-11-7-4-8-12-20)21-14-17-23(18-15-21)16-13-19-9-5-3-6-10-19/h3-12,21H,2,13-18H2,1H3",PJMPHNIQZUBGLI-UHFFFAOYSA-N,C22H28N2O,336.2202,3345,DTXSID9023049,,,,Pharmaceutical,Nervous System,Anaesthetic,Opioid,,,,Parent,3612,Norfentanyl,positive,,,,
2817,Cocaine,141-83-3,CAS_RN:141-83-3,0.44,COC(=O)C1C2CCC(CC1OC(=O)C1=CC=CC=C1)N2C,"InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3",ZPUCINDJVBIVPJ-UHFFFAOYSA-N,C17H21NO4,303.1471,2826,-,,,,Pharmaceutical,Illicit drugs and related compounds,Stimulants,Recreational drug,Anaesthetic,,,Parent,3619,Ecgonine-methyl-ester,positive,,,,
3622,Mirtazapine,65277-42-1,CAS_RN:65277-42-1,3.04,CN1CCN2C(C1)C1=C(CC3=C2N=CC=C3)C=CC=C1,"InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3",RONZAEMNMFQXRA-UHFFFAOYSA-N,C17H19N3,265.1579,4205,DTXSID0023325,,,,Pharmaceutical,Nervous System,Antidepressant,,,,,Parent,3712,8-Hydroxymirtazapine,positive,,,,
3681,Flunitrazepam,471-53-4,CAS_RN:471-53-4,2.55,CN1C2=C(C=C(C=C2)[N+]([O-])=O)C(=NCC1=O)C1=C(F)C=CC=C1,"InChI=1S/C16H12FN3O3/c1-19-14-7-6-10(20(22)23)8-12(14)16(18-9-15(19)21)11-4-2-3-5-13(11)17/h2-8H,9H2,1H3",PPTYJKAXVCCBDU-UHFFFAOYSA-N,C16H12FN3O3,313.0863,3380,DTXSID7023065,,,,Pharmaceutical,Nervous System,Sedative,,,,,Parent,3719,7-Aminoflunitrazepam,positive,,,,
2783,Prednisolone,1177-87-3,CAS_RN:1177-87-3,1.27,C1[C@H]2[C@H]3[C@@H]([C@@]4(C(=CC(=O)C=C4)CC3)C)[C@@H](O)C[C@@]2([C@](C(CO)=O)(O)C1)C,"InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1",OIGNJSKKLXVSLS-VWUMJDOOSA-N,C21H28O5,360.1937,5755,DTXSID9021184,,,,Pharmaceutical,,,,,,,Parent,3243,Prednisone,positive,,,,
331,"N'-(2,4-Dimethylphenyl)-N-methylformamidine",446-72-0,CAS_RN:446-72-0,0.81,C(=NC)Nc1c(cc(cc1)C)C,"InChI=1S/C10H14N2/c1-8-4-5-10(9(2)6-8)12-7-11-3/h4-7H,1-3H3,(H,11,12)",JIIOLEGNERQDIP-UHFFFAOYSA-N,C10H14N2,162.1157,36326,DTXSID1037696,,,,Pesticide,Insecticide,Formamidine insecticides,Transformation product,,,,Parent,330,"2,4-dimethylphenylformamide",positive,,,,
1034,N-Desvenlafaxine,6145-73-9,CAS_RN:6145-73-9,-0.30,CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,"InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3",MKAFOJAJJMUXLW-UHFFFAOYSA-N,C16H25N1O2,263.1885,3501942,DTXSID20881050,N-Desmethylvenlafaxine,,,Pharmaceutical,Nervous System,Psychoanaleptics,Antidepressant,Other antidepressants,Transformation product,N06AX16,Parent,2658,"N,N-Didesvenlafaxine",positive,,,,
3281,Nordeprenyl,,,0.43,CC(Cc1ccccc1)NCC#C,"InChI=1S/C12H15N/c1-3-9-13-11(2)10-12-7-5-4-6-8-12/h1,4-8,11,13H,9-10H2,2H3",UUFAJPMQSFXDFR-UHFFFAOYSA-N,C12H15N,173.1204,200718,DTXSID30891483,,,,Pharmaceutical,Transformation product,,,,,,Parent,2822,Amphetamine,positive,,,,
3477,"4-Chloro-N,N-dimethylaniline",205446-21-5,CAS_RN:205446-21-5,2.68,CN(C)c1ccc(cc1)Cl,"InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3",IONGEXNDPXANJD-UHFFFAOYSA-N,C8H10ClN,155.0502,136530,DTXSID50220099,,,,Multiple,Transformation product,,,,,,Parent,3478,4-Chloro-N-methylaniline,positive,,,,
2668,Fipronil-sulfide,12656-98-3,CAS_RN:12656-98-3,5.62,FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2,"InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2",FQXWEKADCSXYOC-UHFFFAOYSA-N,C12H4Cl2F6N4S1,419.9438,9953940,DTXSID50869644,,,,Pesticide,Insecticide,Pyrazole insecticides,Phenylpyrazole insecticides,Transformation product,,,Parent,2666,Fipronil,positive,,,,
3561,Trimipramine N-oxide,57-83-0,CAS_RN:57-83-0,3.63,CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)C[N+](C)(C)[O-],"InChI=1S/C20H26N2O/c1-16(15-22(2,3)23)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21/h4-11,16H,12-15H2,1-3H3",UNOPAPJVNIQNJP-UHFFFAOYSA-N,C20H26N2O,310.2045,14151360,DTXSID10891486,,,,Pharmaceutical,Transformation product,,,,,,Parent,2861,Trimipramine,positive,,,,
299,N4-Acetylsulfamethoxazole,58-94-6,CAS_RN:58-94-6,0.10,c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O,"InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)",GXPIUNZCALHVBA-UHFFFAOYSA-N,C12H13N3O4S,295.0627,65280,DTXSID8049044,,,,Pharmaceutical,Transformation product,,,,,J01EC01,Parent,298,Sulfamethoxazole,positive,,,,
2741,Propazine,108-80-5,CAS_RN:108-80-5,2.61,c1(nc(nc(n1)Cl)NC(C)C)NC(C)C,"InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)",WJNRPILHGGKWCK-UHFFFAOYSA-N,C9H16N5Cl,229.1094,4937,DTXSID3021196,,,,Pesticide,Herbicide,,,,,,Parent,309,Atrazine-desethyl,positive,,,,
2862,"2',3'-di-O-acetyl-5'-deoxy-5-fluorocytidine",160430-64-8,CAS_RN:160430-64-8,-0.67,FC=1\C(=N/C(=O)N(C=1)[C@@H]2O[C@@H]([C@@H](OC(=O)C)[C@H]2OC(=O)C)C)\N,"InChI=1S/C13H16FN3O6/c1-5-9(22-6(2)18)10(23-7(3)19)12(21-5)17-4-8(14)11(15)16-13(17)20/h4-5,9-10,12H,1-3H3,(H2,15,16,20)/t5-,9-,10-,12-/m1/s1",NWJBWNIUGNXJGO-RPULLILYSA-N,C13H16FN3O6,329.1023,11809635,DTXSID40167207,,,,Pharmaceutical,,,,,,,Parent,3121,Flucytosine,positive,,,,
3106,Emtricitabine,5625-90-1,CAS_RN:5625-90-1,-0.90,FC=1\C(=N/C(=O)N(C=1)[C@H]2O[C@H](SC2)CO)\N,"InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1",XQSPYNMVSIKCOC-NTSWFWBYSA-N,C8H10FN3O3S,247.0427,60877,DTXSID0040129,,,,Pharmaceutical,Antiinfectives for systemic use,Virustatic,,,,,Parent,3121,Flucytosine,positive,,,,
3278,Mianserin-N-oxide,101-20-2,CAS_RN:101-20-2,2.71,C[N+]1(CCN2c3ccccc3Cc4ccccc4C2C1)[O-],"InChI=1S/C18H20N2O/c1-20(21)11-10-19-17-9-5-3-7-15(17)12-14-6-2-4-8-16(14)18(19)13-20/h2-9,18H,10-13H2,1H3",VVDXWJOYXVNLLQ-UHFFFAOYSA-N,C18H20N2O,280.1576,3085244,DTXSID70891482,,,,Pharmaceutical,Transformation product,,,,,,Parent,3274,Mianserin,positive,,,,
667,Simeton,35575-96-3,CAS_RN:35575-96-3,1.39,c1(nc(nc(n1)OC)NCC)NCC,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13)",HKAMKLBXTLTVCN-UHFFFAOYSA-N,C8H15N5O1,197.1277,12654,DTXSID9042388,,,,Pesticide,Herbicide,Triazine herbicides,Methylthiotriazine herbicides,,,,Parent,668,Simazine-2-hydroxy,positive,,,,
3244,Betamethasone-21-acetate,110488-70-5,CAS_RN:110488-70-5,2.12,O=C(OCC(=O)[C@]3(O)[C@]2(C[C@H](O)[C@]4(F)[C@@]/1(\C(=C/C(=O)\C=C\1)CC[C@H]4[C@@H]2C[C@@H]3C)C)C)C,"InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1",AKUJBENLRBOFTD-QZIXMDIESA-N,C24H31FO6,434.2105,443967,DTXSID8022668,,,,Pharmaceutical,,,,,,,Parent,3242,Betamethasone,positive,,,,
3641,Florfenicol,24579-73-5,CAS_RN:24579-73-5,0.67,CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O,"InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)",AYIRNRDRBQJXIF-UHFFFAOYSA-N,C12H14Cl2FNO4S,357.0005,5201447,-,,,,Pharmaceutical,Antiinfectives for systemic use,Antibiotic,,,,,Parent,3634,Thiamphenicol,positive,,,,
2923,Bisperfluorodecyl phosphate,55335-06-3,CAS_RN:55335-06-3,9.62,FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)",AFWOYEYXUDHGHF-UHFFFAOYSA-N,C20H9F34O4P,989.9696,3022253,DTXSID90218051,,,,PFAS,Perfluorophosphate,,,,,,Parent,2925,Perfluorodecyl phosphate,positive,,,,
133,Prometryn,123312-89-0,CAS_RN:123312-89-0,2.99,c1(nc(NC(C)C)nc(n1)SC)NC(C)C,"InChI=1S/C10H19N5S/c1-6(2)11-8-13-9(12-7(3)4)15-10(14-8)16-5/h6-7H,1-5H3,(H2,11,12,13,14,15)",AAEVYOVXGOFMJO-UHFFFAOYSA-N,C10H19N5S,241.1361,4929,DTXSID4024272,,,,Pesticide,Herbicide,Triazine herbicides,Methylthiotriazine herbicides,,,,Parent,142,Propazine-2-hydroxy,positive,,,,
2741,Propazine,70124-77-5,CAS_RN:70124-77-5,2.61,c1(nc(nc(n1)Cl)NC(C)C)NC(C)C,"InChI=1S/C9H16ClN5/c1-5(2)11-8-13-7(10)14-9(15-8)12-6(3)4/h5-6H,1-4H3,(H2,11,12,13,14,15)",WJNRPILHGGKWCK-UHFFFAOYSA-N,C9H16N5Cl,229.1094,4937,DTXSID3021196,,,,Pesticide,Herbicide,,,,,,Parent,142,Propazine-2-hydroxy,positive,,,,
3399,Amisulpride N-oxide,71676-01-2,CAS_RN:71676-01-2,-0.87,CC[N+]1(CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC)[O-],"InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)",LLIKIPAUZJTRGB-UHFFFAOYSA-N,C17H27N3O5S,385.1671,71313372,DTXSID60747025,,,,Pharmaceutical,Transformation product,,,,,,Parent,2852,Amisulpride,positive,,,,
236,4-Acetamidoantipyrine,2921-88-2,CAS_RN:2921-88-2,0.15,CC(=O)NC=2C(=O)N(c1ccccc1)N(C)C=2C,"InChI=1S/C13H15N3O2/c1-9-12(14-10(2)17)13(18)16(15(9)3)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,17)",OIAGWXKSCXPNNZ-UHFFFAOYSA-N,C13H15N3O2,245.1164,65743,DTXSID40232106,N-Acetyl-4-Aminoantipyrin,,4-AAA,Pharmaceutical,Nervous System,Analgesic,Pyrazolones,Transformation product,,N02BB02,Parent,845,4-Aminoantipyrine,positive,,,,
1038,4-Formylaminoantipyrine,5598-13-0,CAS_RN:5598-13-0,0.11,O=C2C(\NC=O)=C(\C)N(C)N2c1ccccc1,"InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)",WSJBSKRPKADYRQ-UHFFFAOYSA-N,C12H13N3O2,231.1008,72666,DTXSID10168241,,,4-FAA,Pharmaceutical,Nervous System,Analgesic,Pyrazolones,Transformation product,,N02BB03,Parent,845,4-Aminoantipyrine,positive,,,,
2739,Climbazole,112410-23-8,CAS_RN:112410-23-8,4.25,CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl,"InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3",OWEGWHBOCFMBLP-UHFFFAOYSA-N,C15H17ClN2O2,292.0979,37907,DTXSID6046555,,,,Pharmaceutical,Personal Care Product,Antimycotic,,,,,Parent,3066,4-Chlorophenol,positive,,,,
2934,Difenoconazole,,,4.86,Clc4ccc(Oc1ccc(c(Cl)c1)C2(OCC(O2)C)Cn3ncnc3)cc4,"InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3",BQYJATMQXGBDHF-UHFFFAOYSA-N,C19H17Cl2N3O3,405.0647,86173,DTXSID4032372,,,,Pesticide,Fungicide,,,,,,Parent,3066,4-Chlorophenol,positive,,,,
306,Terbutryn,,,2.85,c1(nc(nc(n1)SC)NCC)NC(C)(C)C,"InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",IROINLKCQGIITA-UHFFFAOYSA-N,C10H19N5S1,241.1361,13450,DTXSID3024318,,,,Pesticide,Herbicide,Triazine herbicides,Methylthiotriazine herbicides,,,,Parent,283,Irgarol-descyclopropyl,positive,,,,
309,Atrazine-desethyl,1262776-24-8,CAS_RN:1262776-24-8,1.54,c1(nc(nc(n1)Cl)N)NC(C)C,"InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12)",DFWFIQKMSFGDCQ-UHFFFAOYSA-N,C6H10ClN5,187.0625,22563,DTXSID5037494,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,Parent,277,Atrazine-desethyl-2-hydroxy,positive,,,,
279,Atrazine-2-hydroxy,1015855-75-0,CAS_RN:1015855-75-0,1.66,c1(nc(nc(n1)O)NCC)NC(C)C,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",NFMIMWNQWAWNDW-UHFFFAOYSA-N,C8H15N5O,197.1277,135398733,DTXSID6037807,2-hydroxyatrazine,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,Parent,277,Atrazine-desethyl-2-hydroxy,positive,,,,
142,Propazine-2-hydroxy,,,2.08,n(c(nc1NC(C)C)O)c(n1)NC(C)C,"InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)",RUOTUMSRCIMLJK-UHFFFAOYSA-N,C9H17N5O,211.1433,135461611,DTXSID40224061,Prometon-Hydroxy,,,Pesticide,Herbicide,Triazine herbicides,Methoxytriazine herbicides,Transformation product,,,Parent,277,Atrazine-desethyl-2-hydroxy,positive,,,,
346,Terbumeton,,,2.09,c1(nc(nc(n1)OC)NCC)NC(C)(C)C,"InChI=1S/C10H19N5O/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",BCQMBFHBDZVHKU-UHFFFAOYSA-N,C10H19N5O,225.159,36584,DTXSID1042445,,,,Pesticide,Herbicide,Triazine herbicides,Methoxytriazine herbicides,,,,Parent,347,Terbutylazine-2-hydroxy,positive,,,,
306,Terbutryn,,,2.85,c1(nc(nc(n1)SC)NCC)NC(C)(C)C,"InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15)",IROINLKCQGIITA-UHFFFAOYSA-N,C10H19N5S1,241.1361,13450,DTXSID3024318,,,,Pesticide,Herbicide,Triazine herbicides,Methylthiotriazine herbicides,,,,Parent,347,Terbutylazine-2-hydroxy,positive,,,,
3565,N-Desmethyltramadol,1015854-66-6,CAS_RN:1015854-66-6,-0.66,CNCC1CCCCC1(c2cccc(c2)OC)O,"InChI=1S/C15H23NO2/c1-16-11-13-6-3-4-9-15(13,17)12-7-5-8-14(10-12)18-2/h5,7-8,10,13,16-17H,3-4,6,9,11H2,1-2H3",VUMQHLSPUAFKKK-UHFFFAOYSA-N,C15H23NO2,249.1729,198555,DTXSID50891485,,,,Pharmaceutical,Transformation product,,,,,,Parent,3398,N-Bisdesmethyltramadol,positive,,,,
249,N4-Acetylsulfathiazole,,,0.69,c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O,"InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)",KXNXWINFSDKMHD-UHFFFAOYSA-N,C11H11N3O3S2,297.0242,67183,DTXSID40891439,,,,Pharmaceutical,Dermatological,Antibiotic and chemotherapeutics for dermatological use,Chemotherapeutics for topical use,Sulfonamides,Transformation product,D06BA02,Parent,185,Sulfathiazole,positive,,,,
3279,Lidocaine-N-oxide,,,1.72,CC[N+](CC)(CC(=O)NC1=C(C=CC=C1C)C)[O-],"InChI=1S/C14H22N2O2/c1-5-16(18,6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17)",YDVXPJXUHRROBA-UHFFFAOYSA-N,C14H22N2O2,250.1681,3036923,DTXSID30183274,,,,Pharmaceutical,Transformation product,,,,,,Parent,2572,Lidocaine,positive,,,,
262,Simazine,1294048-82-0,CAS_RN:1294048-82-0,1.78,c1(nc(nc(n1)Cl)NCC)NCC,"InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13)",ODCWYMIRDDJXKW-UHFFFAOYSA-N,C7H12ClN5,201.0781,5216,DTXSID4021268,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,,,,Parent,287,Atrazine-desisopropyl,positive,,,,
670,Sebuthylazine,,,2.72,n1c(nc(Cl)nc1NCC)NC(CC)C,"InChI=1S/C9H16ClN5/c1-4-6(3)12-9-14-7(10)13-8(15-9)11-5-2/h6H,4-5H2,1-3H3,(H2,11,12,13,14,15)",BZRUVKZGXNSXMB-UHFFFAOYSA-N,C9H16Cl1N5,229.1094,23712,DTXSID7058171,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,,,,Parent,287,Atrazine-desisopropyl,positive,,,,
3254,Pheniramine-N-oxide,,,1.85,C[N+](C)(CCC(c1ccccc1)c2ccccn2)[O-],"InChI=1S/C16H20N2O/c1-18(2,19)13-11-15(14-8-4-3-5-9-14)16-10-6-7-12-17-16/h3-10,12,15H,11,13H2,1-2H3",OBBDJQMNZLQVAZ-UHFFFAOYSA-N,C16H20N2O,256.1576,222605,DTXSID10891481,,,,Pharmaceutical,Transformation product,,,,,,Parent,3005,Pheniramine,positive,,,,
2854,Clopidogrel carboxylic acid,,,1.23,C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O,"InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)",DCASRSISIKYPDD-UHFFFAOYSA-N,C15H14ClNO2S,307.0434,4129546,-,,,,Pharmaceutical,Platelet aggregation inhibitors,Transformation product,,,,,Parent,3029,Ticlopidine,positive,,,,
2705,Diazoxon,15299-99-7,CAS_RN:15299-99-7,3.38,O(c1nc(nc(c1)C)C(C)C)P(OCC)(OCC)=O,"InChI=1S/C12H21N2O4P/c1-6-16-19(15,17-7-2)18-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3",VBLJFQYCTRKKKF-UHFFFAOYSA-N,C12H21N2O4P,288.1239,13754,DTXSID5037523,,,,Pesticide,Insecticide,Organophosphorus insecticides,Organothiophosphate insecticides,Heterocyclic organothiophosphate insecticides,Transformation product,,Parent,2706,Pyrimidinol,positive,,,,
3646,"2-(Methylsulfanyl)-1,3-benzothiazole",111479-05-1,CAS_RN:111479-05-1,3.43,CSC1=NC2=CC=CC=C2S1,"InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3",UTBVIMLZIRIFFR-UHFFFAOYSA-N,C8H7NS2,181.002,11989,DTXSID70274236,,,,Pesticide,Fungicide,,,,,,Parent,3190,2-Mercaptobenzothiazole,positive,,,,
294,Diuron-desmonomethyl,1582-09-8,CAS_RN:1582-09-8,2.31,c1(cc(c(Cl)cc1)Cl)NC(NC)=O,"InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)",IDQHRQQSSQDLTR-UHFFFAOYSA-N,C8H8Cl2N2O,218.0014,19113,DTXSID3042180,"1-(3,4-Dichlorophenyl)-3-methylurea",Diuron-desmethyl,DCPMU,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,Transformation product,,,Parent,289,Diuron-desdimethyl,positive,,,,
2922,Bisperfluorooctyl phosphate,79277-27-3,CAS_RN:79277-27-3,6.82,FC(F)(CCOP(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,"InChI=1S/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)",ZDYYWMSLMLTXDM-UHFFFAOYSA-N,C16H9F26O4P,789.9823,14550408,DTXSID50561590,,,,PFAS,Perfluorophosphate,,,,,,Parent,2924,Perfluorooctyl phosphate,positive,,,,
285,Isoproturon-didemethyl,1668-54-8,CAS_RN:1668-54-8,2.12,N(C(=O)N)c1ccc(cc1)C(C)C,"InChI=1S/C10H14N2O/c1-7(2)8-3-5-9(6-4-8)12-10(11)13/h3-7H,1-2H3,(H3,11,12,13)",ABBKOIZWGCVCKE-UHFFFAOYSA-N,C10H14N2O,178.1106,185831,DTXSID10204592,1-(4-Isoprophenyl)urea,,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,Transformation product,,,Parent,52,4-Isopropylaniline,positive,,,,
304,Isoproturon-monodemethyl,1668-54-8,CAS_RN:1668-54-8,2.35,N(C(=O)Nc1ccc(cc1)C(C)C)C,"InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)",DOULWWSSZVEPIN-UHFFFAOYSA-N,C11H16N2O,192.1263,182167,DTXSID90891449,1-(4-Isoprophenyl)-3-methylurea,,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,Transformation product,,,Parent,52,4-Isopropylaniline,positive,,,,
347,Terbutylazine-2-hydroxy,1610-18-0,CAS_RN:1610-18-0,1.94,CCNC1=NC(O)=NC(NC(C)(C)C)=N1,"InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)",OYTCZOJKXCTBHG-UHFFFAOYSA-N,C9H17N5O,211.1433,135495928,DTXSID20216888,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,Parent,672,Terbutylazine-desethyl-2-hydroxy,positive,,,,
671,Terbutylazine-desethyl,7287-19-6,CAS_RN:7287-19-6,1.82,Nc1nc(NC(C)(C)C)nc(Cl)n1,"InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13)",LMKQNTMFZLAJDV-UHFFFAOYSA-N,C7H12Cl1N5,201.0781,108201,DTXSID80184211,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,Parent,672,Terbutylazine-desethyl-2-hydroxy,positive,,,,
3707,Fenthion-sulfoxide,69377-81-7,CAS_RN:69377-81-7,1.91,CC1=C(C=CC(=C1)OP(=S)(OC)OC)S(=O)C,"InChI=1S/C10H15O4PS2/c1-8-7-9(5-6-10(8)17(4)11)14-15(16,12-2)13-3/h5-7H,1-4H3",DLAPIMGBBDILHJ-UHFFFAOYSA-N,C10H15O4PS2,294.0149,19577,DTXSID9058076,,,,Pesticide,Transformation product,,,,,,Parent,3599,Fenthion-sulfone,positive,,,,
304,Isoproturon-monodemethyl,57837-19-1,CAS_RN:57837-19-1,2.35,N(C(=O)Nc1ccc(cc1)C(C)C)C,"InChI=1S/C11H16N2O/c1-8(2)9-4-6-10(7-5-9)13-11(14)12-3/h4-8H,1-3H3,(H2,12,13,14)",DOULWWSSZVEPIN-UHFFFAOYSA-N,C11H16N2O,192.1263,182167,DTXSID90891449,1-(4-Isoprophenyl)-3-methylurea,,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,Transformation product,,,Parent,285,Isoproturon-didemethyl,positive,,,,
3084,Meclozine,16118-49-3,CAS_RN:16118-49-3,5.46,Clc1ccc(cc1)C(c2ccccc2)N3CCN(CC3)Cc4cccc(c4)C,"InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3",OCJYIGYOJCODJL-UHFFFAOYSA-N,C25H27ClN2,390.1863,4034,DTXSID0023242,,,,Pharmaceutical,Antihistamine,,,,,,Parent,3383,1-[(4-Chlorophenyl)phenylmethyl]piperazine,positive,,,,
3476,Chlorcyclizine,150-68-5,CAS_RN:150-68-5,3.15,CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,"InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3",WFNAKBGANONZEQ-UHFFFAOYSA-N,C18H21ClN2,300.1393,2710,DTXSID9048011,,,,Pharmaceutical,Antihistamine,,,,,,Parent,3383,1-[(4-Chlorophenyl)phenylmethyl]piperazine,positive,,,,
1053,O-Desvenlafaxine,131341-86-1,CAS_RN:131341-86-1,0.69,CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O,"InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3",KYYIDSXMWOZKMP-UHFFFAOYSA-N,C16H25N1O2,263.1885,125017,DTXSID40869118,O-Desmethylvenlafaxine,,,Pharmaceutical,Nervous System,Psycholeptics,Antidepressant,Transformation product,,N06AX23,Parent,2657,"N,O-Didesvenlafaxine",positive,,,,
1034,N-Desvenlafaxine,80-05-7,CAS_RN:80-05-7,-0.30,CNCC(C1=CC=C(C=C1)OC)C2(CCCCC2)O,"InChI=1S/C16H25NO2/c1-17-12-15(16(18)10-4-3-5-11-16)13-6-8-14(19-2)9-7-13/h6-9,15,17-18H,3-5,10-12H2,1-2H3",MKAFOJAJJMUXLW-UHFFFAOYSA-N,C16H25N1O2,263.1885,3501942,DTXSID20881050,N-Desmethylvenlafaxine,,,Pharmaceutical,Nervous System,Psychoanaleptics,Antidepressant,Other antidepressants,Transformation product,N06AX16,Parent,2657,"N,O-Didesvenlafaxine",positive,,,,
157,Atraton,,,1.81,COc1nc(NCC)nc(NC(C)C)n1,"InChI=1S/C9H17N5O/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)",PXWUKZGIHQRDHL-UHFFFAOYSA-N,C9H17N5O,211.1433,15359,DTXSID0037493,,,,Pesticide,Herbicide,Triazine herbicides,Methoxytriazine herbicides,,,,Parent,279,Atrazine-2-hydroxy,positive,,,,
3034,Ametryn,4184-79-6,CAS_RN:4184-79-6,2.57,S(c1nc(nc(n1)NC(C)C)NCC)C,"InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14)",RQVYBGPQFYCBGX-UHFFFAOYSA-N,C9H17N5S,227.1205,13263,DTXSID1023869,,,,Pesticide,Herbicide,,,,,,Parent,279,Atrazine-2-hydroxy,positive,,,,
3310,Tramadol N-oxide,95-14-7,CAS_RN:95-14-7,1.33,[O-][N+](C)(C)C[C@H]2CCCC[C@]2(O)c1cc(OC)ccc1,"InChI=1S/C16H25NO3/c1-17(2,19)12-14-7-4-5-10-16(14,18)13-8-6-9-15(11-13)20-3/h6,8-9,11,14,18H,4-5,7,10,12H2,1-3H3/t14-,16+/m1/s1",HBXKSXMNNGHBEA-ZBFHGGJFSA-N,C16H25NO3,279.1834,9861699,-,,,,Pharmaceutical,Transformation product,,,,,,Parent,2567,Tramadol,positive,,,,
3613,"3,4-Methylenedioxy-N-methylamphetamine",95-76-1,CAS_RN:95-76-1,-1.03,CC(CC1=CC2=C(C=C1)OCO2)NC,"InChI=1S/C11H15NO2/c1-8(12-2)5-9-3-4-10-11(6-9)14-7-13-10/h3-4,6,8,12H,5,7H2,1-2H3",SHXWCVYOXRDMCX-UHFFFAOYSA-N,C11H15NO2,193.1103,1615,DTXSID90860791,,,MDMA,Pharmaceutical,Illicit drugs and related compounds,,,,,,Parent,3715,"3,4-Methylenedioxyamphetamine",positive,,,,
3606,"3,4-Methylenedioxy-N-ethylamphetamine",,,-0.71,CCNC(C)CC1=CC2=C(C=C1)OCO2,"InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3",PVXVWWANJIWJOO-UHFFFAOYSA-N,C12H17NO2,207.1259,105039,DTXSID70860971,,,MDEA,Pharmaceutical,Illicit drugs and related compounds,,,,,,Parent,3715,"3,4-Methylenedioxyamphetamine",positive,,,,
2821,Amitriptyline,,,2.12,C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C,"InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3",KRMDCWKBEZIMAB-UHFFFAOYSA-N,C20H23N,277.183,2160,DTXSID7022594,,,,Pharmaceutical,Antidepressant,,,,,,Parent,3692,Nortriptyline,positive,,,,
248,N4-Acetylsulfadiazine,,,0.15,c1nc(NS(c2ccc(cc2)NC(C)=O)(=O)=O)ncc1,"InChI=1S/C12H12N4O3S/c1-9(17)15-10-3-5-11(6-4-10)20(18,19)16-12-13-7-2-8-14-12/h2-8H,1H3,(H,15,17)(H,13,14,16)",NJIZUWGMNCUKGU-UHFFFAOYSA-N,C12H12N4O3S,292.063,64952,DTXSID00155362,,,,Pharmaceutical,Transformation product,,,,,J01EC02,Parent,179,Sulfadiazine,positive,,,,
2780,Codeine,,,-0.83,CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O,"InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1",OROGSEYTTFOCAN-DNJOTXNNSA-N,C18H21NO3,299.1521,5284371,DTXSID2020341,,,,Pharmaceutical,Anaesthetic,Antitussive,,,,,Parent,2744,Morphine,positive,,,,
3201,Hydrocortisone,,,1.28,O=C4\C=C2/[C@]([C@H]1[C@@H](O)C[C@@]3([C@@](O)(C(=O)CO)CC[C@H]3[C@@H]1CC2)C)(C)CC4,"InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1",JYGXADMDTFJGBT-VWUMJDOOSA-N,C21H30O5,362.2093,5754,DTXSID7020714,,,,Pharmaceutical,Hormone,Steroid hormone,,,,,Parent,3199,Cortisone,positive,,,,
3381,Cetirizine N-oxide,99-88-7,CAS_RN:99-88-7,-0.69,C1C[N+](CCN1C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)(CCOCC(=O)O)[O-],"InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)",IVDOUUOLLFEMJQ-UHFFFAOYSA-N,C21H25ClN2O4,404.1503,45038602,DTXSID90891484,,,,Pharmaceutical,Antihistamine,Transformation product,,,,,Parent,3380,4-Chlorobenzophenone,positive,,,,
3383,1-[(4-Chlorophenyl)phenylmethyl]piperazine,,,1.59,C1CN(CCN1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,"InChI=1S/C17H19ClN2/c18-16-8-6-15(7-9-16)17(14-4-2-1-3-5-14)20-12-10-19-11-13-20/h1-9,17,19H,10-13H2",UZKBSZSTDQSMDR-UHFFFAOYSA-N,C17H19ClN2,286.1237,9340,DTXSID00891490,,,,Pharmaceutical,,,,,,,Parent,3380,4-Chlorobenzophenone,positive,,,,
2772,Cetirizine,41394-05-2,CAS_RN:41394-05-2,0.81,C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,"InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)",ZKLPARSLTMPFCP-UHFFFAOYSA-N,C21H25ClN2O3,388.1554,2678,DTXSID4022787,,,,Pharmaceutical,Antihistamine,,,,,,Parent,3380,4-Chlorobenzophenone,positive,,,,
3084,Meclozine,,,5.46,Clc1ccc(cc1)C(c2ccccc2)N3CCN(CC3)Cc4cccc(c4)C,"InChI=1S/C25H27ClN2/c1-20-6-5-7-21(18-20)19-27-14-16-28(17-15-27)25(22-8-3-2-4-9-22)23-10-12-24(26)13-11-23/h2-13,18,25H,14-17,19H2,1H3",OCJYIGYOJCODJL-UHFFFAOYSA-N,C25H27ClN2,390.1863,4034,DTXSID0023242,,,,Pharmaceutical,Antihistamine,,,,,,Parent,3380,4-Chlorobenzophenone,positive,,,,
3476,Chlorcyclizine,120375-14-6,CAS_RN:120375-14-6,3.15,CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,"InChI=1S/C18H21ClN2/c1-20-11-13-21(14-12-20)18(15-5-3-2-4-6-15)16-7-9-17(19)10-8-16/h2-10,18H,11-14H2,1H3",WFNAKBGANONZEQ-UHFFFAOYSA-N,C18H21ClN2,300.1393,2710,DTXSID9048011,,,,Pharmaceutical,Antihistamine,,,,,,Parent,3380,4-Chlorobenzophenone,positive,,,,
699,Chloridazone-methyl-desphenyl,34622-58-7,CAS_RN:34622-58-7,-0.55,ClC(=C(C=N1)N)C(=O)N1C,"InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3",XNSGCNYTNLWRKM-UHFFFAOYSA-N,C5H6ClN3O,159.0199,594330,DTXSID80891453,,,,Pesticide,Herbicide,Pyridazinone herbicides,Transformation product,,,,Parent,698,Chloridazone-desphenyl,positive,,,,
247,N4-Acetylsulfamethazine,52888-80-9,CAS_RN:52888-80-9,0.41,O=S(=O)(c1ccc(cc1)NC(=O)C)Nc1nc(cc(n1)C)C,"InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)",LJKAKWDUZRJNPJ-UHFFFAOYSA-N,C14H16N4O3S,320.0943,66855,DTXSID50142848,,,,Pharmaceutical,Transformation product,,,,,J01EB03,Parent,181,Sulfamethazine,positive,,,,
3184,1H-Benzotriazole-5-carboxylic acid,1194-65-6,CAS_RN:1194-65-6,-2.20,c1cc2c(cc1C(=O)O)nn[nH]2,"InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)",GUOVBFFLXKJFEE-UHFFFAOYSA-N,C7H5N3O2,163.0382,72917,DTXSID10881049,,,,Corrosion inhibitor,Transformation product,,,,,,Parent,166,1H-Benzotriazole,positive,,,,
3396,Venlafaxine N-oxide,,,1.61,OC1(C(C2=CC=C(OC)C=C2)C[N+](C)(C)[O-])CCCCC1,"InChI=1S/C17H27NO3/c1-18(2,20)13-16(17(19)11-5-4-6-12-17)14-7-9-15(21-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3",LASJEFFANGIOGZ-UHFFFAOYSA-N,C17H27NO3,293.1991,76559643,DTXSID90891489,,,,Pharmaceutical,Transformation product,,,,,,Parent,645,Venlafaxine,positive,,,,
3271,Pargyline-N-oxide,,,1.02,C[N+](CC#C)(CC1=CC=CC=C1)[O-],"InChI=1S/C11H13NO/c1-3-9-12(2,13)10-11-7-5-4-6-8-11/h1,4-8H,9-10H2,2H3",NZCJCBZLNHDNCR-UHFFFAOYSA-N,C11H13NO,175.0997,173313,DTXSID30891509,,,,Pharmaceutical,Transformation product,,,,,,Parent,3004,Pargyline,positive,,,,
303,Caffeine,,,-0.55,c12c(n(c(=O)n(c1=O)C)C)ncn2C,"InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3",RYYVLZVUVIJVGH-UHFFFAOYSA-N,C8H10N4O2,194.0804,2519,DTXSID0020232,,,,Natural product,Stimulants,Nervous System,Psychoanaleptics,"Psycostimulants, agents used for ADHD and nootropics",Xanthine derivatives,,Parent,3632,Theophylline,positive,,,,
185,Sulfathiazole,,,0.69,NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1,"InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)",JNMRHUJNCSQMMB-UHFFFAOYSA-N,C9H9N3O2S2,255.0136,5340,DTXSID8026068,,,,Pharmaceutical,Antiinfectives for systemic use,Antibiotics and chemotherapeutics for dermatological use,Chemotherapeutics for topical use,Sulfonamides,Antibiotic,D06BA02,Parent,249,N4-Acetylsulfathiazole,negative,,,,
183,Sulfadimethoxine,,,0.97,COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1,"InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)",ZZORFUFYDOWNEF-UHFFFAOYSA-N,C12H14N4O4S,310.0736,5323,DTXSID1023607,,,,Pharmaceutical,Antiinfectives for systemic use,Antibacterials for systemic use,Sulfonamides and trimethoprim,Long-acting sulfonamides,Antibiotic,J01ED02,Parent,245,N4-Acetylsulfadimethoxine,negative,,,,
292,Diuron,,,2.53,CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1,"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",XMTQQYYKAHVGBJ-UHFFFAOYSA-N,C9H10Cl2N2O1,232.017,3120,DTXSID0020446,,,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,,,,Parent,289,Diuron-desdimethyl,negative,,,,
292,Diuron,29420-49-3,CAS_RN:29420-49-3,2.53,CN(C)C(=O)NC1=CC(Cl)=C(Cl)C=C1,"InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)",XMTQQYYKAHVGBJ-UHFFFAOYSA-N,C9H10Cl2N2O1,232.017,3120,DTXSID0020446,,,,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,,,,Parent,294,Diuron-desmonomethyl,negative,,,,
58,Metamitron,,,0.44,CC1=NN=C(C(=O)N1N)C1=CC=CC=C1,"InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3",VHCNQEUWZYOAEV-UHFFFAOYSA-N,C10H10N4O1,202.0855,38854,DTXSID7047568,,,,Pesticide,Herbicide,Triazinone herbicides,,,,,Parent,4,Metamitron-desamino,negative,,,,
2666,Fipronil,2795-39-3,CAS_RN:2795-39-3,4.49,NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F,"InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2",ZOCSXAVNDGMNBV-UHFFFAOYSA-N,C12H4Cl2F6N4O1S1,435.9387,3352,DTXSID4034609,,,,Pesticide,Insecticide,Pyrazole insecticides,Phenylpyrazole insecticides,,,,Parent,2668,Fipronil-sulfide,negative,,,,
2666,Fipronil,754-91-6,CAS_RN:754-91-6,4.49,NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F,"InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2",ZOCSXAVNDGMNBV-UHFFFAOYSA-N,C12H4Cl2F6N4O1S1,435.9387,3352,DTXSID4034609,,,,Pesticide,Insecticide,Pyrazole insecticides,Phenylpyrazole insecticides,,,,Parent,2669,Fipronil-desulfinyl,negative,,,,
3242,Betamethasone,,,1.68,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)CO,"InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1",UREBDLICKHMUKA-DVTGEIKXSA-N,C22H29FO5,392.1999,9782,DTXSID3022667,,,,Pharmaceutical,Alimentary tract and metabolism,Glucocorticoide,,,,,Parent,3244,Betamethasone-21-acetate,negative,,,,
2610,Hydrochlorothiazide,,,-0.58,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl,"InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)",JZUFKLXOESDKRF-UHFFFAOYSA-N,C7H8ClN3O4S2,296.9645,3639,DTXSID2020713,,,,Pharmaceutical,Cardiovascular system,Diuretic,"Low-ceiling diuretics, thiazides","Thiazides, plain",,C03AA03,Parent,3256,Chlorothiazide,negative,,,,
196,Ranitidine,,,0.13,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,"InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+",VMXUWOKSQNHOCA-UKTHLTGXSA-N,C13H22N4O3S,314.1413,3001055,-,,,,Pharmaceutical,Alimentary tract and metabolism,Drugs for acid related disorders,Drugs for peptic ulcer and gastro-oesophageal reflux disease (GORD),H2-receptor antagonists,Antiulcer,A02BA02,Parent,2737,Ranitidine-S-oxide,negative,,,,
196,Ranitidine,,,0.13,CN\C(NCCSCC1=CC=C(CN(C)C)O1)=C/[N+]([O-])=O,"InChI=1S/C13H22N4O3S/c1-14-13(9-17(18)19)15-6-7-21-10-12-5-4-11(20-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3/b13-9+",VMXUWOKSQNHOCA-UKTHLTGXSA-N,C13H22N4O3S,314.1413,3001055,-,,,,Pharmaceutical,Alimentary tract and metabolism,Drugs for acid related disorders,Drugs for peptic ulcer and gastro-oesophageal reflux disease (GORD),H2-receptor antagonists,Antiulcer,A02BA02,Parent,2738,Ranitidine-N-oxide,negative,,,,
298,Sulfamethoxazole,,,0.14,CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1,"InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)",JLKIGFTWXXRPMT-UHFFFAOYSA-N,C10H11N3O3S1,253.0521,5329,DTXSID8026064,,,,Pharmaceutical,Antiinfectives for systemic use,Antibacterials for systemic use,Sulfonamides and trimethoprim,Intermediate-acting sulfonamides,Antibiotic,J01EC01,Parent,299,N4-Acetylsulfamethoxazole,negative,,,,
88,Chloridazon,,,1.11,NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1,"InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2",WYKYKTKDBLFHCY-UHFFFAOYSA-N,C10H8Cl1N3O1,221.0356,15546,DTXSID3034872,,,,Pesticide,Herbicide,Pyridazinone herbicides,,,,,Parent,698,Chloridazone-desphenyl,negative,,,,
88,Chloridazon,,,1.11,NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1,"InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2",WYKYKTKDBLFHCY-UHFFFAOYSA-N,C10H8Cl1N3O1,221.0356,15546,DTXSID3034872,,,,Pesticide,Herbicide,Pyridazinone herbicides,,,,,Parent,699,Chloridazone-methyl-desphenyl,negative,,,,
2603,Gemcitabine,2008-58-4,CAS_RN:2008-58-4,-1.47,NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F,"InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1",SDUQYLNIPVEERB-QPPQHZFASA-N,C9H11F2N3O4,263.0718,60750,DTXSID3040487,,,,Pharmaceutical,Antineoplastic and immunomodulating agents,Antineoplastic agents,Antimetabolites,Pyrimidine analogues,Cytostatic,L01BC05,Parent,2649,"2',2'-Difluorodeoxyuridine",negative,,,,
24,Bromoxynil,94361-06-5,CAS_RN:94361-06-5,1.39,OC1=C(Br)C=C(C=C1Br)C#N,"InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H",UPMXNNIRAGDFEH-UHFFFAOYSA-N,C7H3Br2N1O1,274.8581,15531,DTXSID3022162,,,,Pesticide,Herbicide,Nitrile herbicides,,,,,Parent,804,"3,5-dibromo-4-hydroxybenzoic acid",negative,,,,
2666,Fipronil,1689-83-4,CAS_RN:1689-83-4,4.49,NC1=C(C(=NN1C1=C(Cl)C=C(C=C1Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F,"InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2",ZOCSXAVNDGMNBV-UHFFFAOYSA-N,C12H4Cl2F6N4O1S1,435.9387,3352,DTXSID4034609,,,,Pesticide,Insecticide,Pyrazole insecticides,Phenylpyrazole insecticides,,,,Parent,2667,Fipronil-sulfone,negative,,,,
2583,Valsartan,1698-60-8,CAS_RN:1698-60-8,2.66,CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O,"InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1",ACWBQPMHZXGDFX-QFIPXVFZSA-N,C24H29N5O3,435.227,60846,-,,,,Pharmaceutical,Cardiovascular system,Agents acting on the renin-angiotensin system,"Angiotensin II antagonists, plain",Antihypertension,,C09CA03,Parent,2795,Valsartan acid,negative,,,,
2794,Losartan,131860-33-8,CAS_RN:131860-33-8,5.06,CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,"InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28)",PSIFNNKUMBGKDQ-UHFFFAOYSA-N,C22H23ClN6O,422.1622,3961,DTXSID7023227,,,,Pharmaceutical,Cardiovascular system,Antihypertension,,,,,Parent,2795,Valsartan acid,negative,,,,
2804,Candesartan,21087-64-9,CAS_RN:21087-64-9,2.05,CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,"InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29)",HTQMVQVXFRQIKW-UHFFFAOYSA-N,C24H20N6O3,440.1597,2541,DTXSID0022725,,,,Pharmaceutical,Sartan,,,,,,Parent,2795,Valsartan acid,negative,,,,
2774,Irbesartan,35045-02-4,CAS_RN:35045-02-4,5.47,CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1,"InChI=1S/C25H28N6O/c1-2-3-10-22-26-25(15-6-7-16-25)24(32)31(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)23-27-29-30-28-23/h4-5,8-9,11-14H,2-3,6-7,10,15-17H2,1H3,(H,27,28,29,30)",YOSHYTLCDANDAN-UHFFFAOYSA-N,C25H28N6O,428.2325,3749,DTXSID0023169,,,,Pharmaceutical,Cardiovascular system,Antihypertension,,,,,Parent,2795,Valsartan acid,negative,,,,
2610,Hydrochlorothiazide,52236-30-3,CAS_RN:52236-30-3,-0.58,NS(=O)(=O)C1=CC2=C(NCNS2(=O)=O)C=C1Cl,"InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)",JZUFKLXOESDKRF-UHFFFAOYSA-N,C7H8ClN3O4S2,296.9645,3639,DTXSID2020713,,,,Pharmaceutical,Cardiovascular system,Diuretic,"Low-ceiling diuretics, thiazides","Thiazides, plain",,C03AA03,Parent,3257,"4-Amino-6-chloro-1,3-benzenedisulfonamide",negative,,,,
166,1H-Benzotriazole,56507-37-0,CAS_RN:56507-37-0,1.26,N1N=C2C=CC=CC2=N1,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,C6H5N3,119.0483,7220,DTXSID6020147,,,,Corrosion inhibitor,,,,,,,Parent,2899,1-Hydroxybenzotriazole,negative,,,,
166,1H-Benzotriazole,13684-63-4,CAS_RN:13684-63-4,1.26,N1N=C2C=CC=CC2=N1,"InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)",QRUDEWIWKLJBPS-UHFFFAOYSA-N,C6H5N3,119.0483,7220,DTXSID6020147,,,,Corrosion inhibitor,,,,,,,Parent,2900,4-Hydroxybenzotriazole,negative,,,,
2791,4-Methylbenzotriazole,133855-98-8,CAS_RN:133855-98-8,1.77,CC1=CC=CC2=NNN=C12,"InChI=1S/C7H7N3/c1-5-3-2-4-6-7(5)9-10-8-6/h2-4H,1H3,(H,8,9,10)",CMGDVUCDZOBDNL-UHFFFAOYSA-N,C7H7N3,133.064,122499,DTXSID50274037,4-Methyl-Benzotriazole,,,Corrosion inhibitor,Transformation product,,,,,,Parent,3184,1H-Benzotriazole-5-carboxylic acid,negative,,,,
2772,Cetirizine,67747-09-5,CAS_RN:67747-09-5,0.81,N1([C@@H](c2ccc(Cl)cc2)c2ccccc2)CCN(CCOCC(O)=O)CC1,"InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1",ZKLPARSLTMPFCP-OAQYLSRUSA-N,C21H25ClN2O3,388.1554,1549000,DTXSID60156294,,,,Pharmaceutical,Antihistamine,,,,,,Parent,3381,Cetirizine N-oxide,negative,,,,
209,Bezafibrate,85509-19-9,CAS_RN:85509-19-9,0.97,CC(C)(OC1=CC=C(CCNC(=O)C2=CC=C(Cl)C=C2)C=C1)C(O)=O,"InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)",IIBYAHWJQTYFKB-UHFFFAOYSA-N,C19H20ClNO4,361.1081,39042,DTXSID3029869,,,,Pharmaceutical,Cardiovascular system,Lipid modifying agents,"Lipid modifying agents, plain",Fibrates,Antilipemic,C10AB02,Parent,3384,3-[(4-chlorobenzoyl)amino]propanoic acid,negative,,,,
201,Diclofenac,142363-53-9,CAS_RN:142363-53-9,1.37,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,"InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)",DCOPUUMXTXDBNB-UHFFFAOYSA-N,C14H11Cl2N1O2,295.0167,3033,DTXSID6022923,,,,Pharmaceutical,Musculo-skeletal system,Antiinflammatory and antirheumatic products,"Antiinflammatory and antirheumatic products, non-steroids",Acetic acid derivatives and related substances,,M01AB05,Parent,3397,4'-Hydroxydiclofenac,negative,,,,
2852,Amisulpride,171262-17-2,CAS_RN:171262-17-2,-0.08,CCN1CCCC1CNC(=O)C1=C(OC)C=C(N)C(=C1)S(=O)(=O)CC,"InChI=1S/C17H27N3O4S/c1-4-20-8-6-7-12(20)11-19-17(21)13-9-16(25(22,23)5-2)14(18)10-15(13)24-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)",NTJOBXMMWNYJFB-UHFFFAOYSA-N,C17H27N3O4S,369.1722,2159,DTXSID5042613,,,,Pharmaceutical,Neuroleptic,,,,,,Parent,3399,Amisulpride N-oxide,negative,,,,
201,Diclofenac,194992-44-4,CAS_RN:194992-44-4,1.37,OC(=O)CC1=CC=CC=C1NC1=C(Cl)C=CC=C1Cl,"InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19)",DCOPUUMXTXDBNB-UHFFFAOYSA-N,C14H11Cl2N1O2,295.0167,3033,DTXSID6022923,,,,Pharmaceutical,Musculo-skeletal system,Antiinflammatory and antirheumatic products,"Antiinflammatory and antirheumatic products, non-steroids",Acetic acid derivatives and related substances,,M01AB05,Parent,3403,5-Hydroxydiclofenac,negative,,,,
3580,Albendazole,2276-90-6,CAS_RN:2276-90-6,3.20,CCCSC1=CC2=C(C=C1)N=C(NC(=O)OC)N2,"InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)",HXHWSAZORRCQMX-UHFFFAOYSA-N,C12H15N3O2S,265.0885,2082,DTXSID0022563,,,,Pharmaceutical,Anthelmintic,,,,,,Parent,3647,Albendazole sulfone,negative,,,,
2668,Fipronil-sulfide,73851-70-4,CAS_RN:73851-70-4,5.62,FC(F)(F)c2cc(Cl)c(n1nc(C#N)c(SC(F)(F)F)c1N)c(Cl)c2,"InChI=1S/C12H4Cl2F6N4S/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)25-12(18,19)20/h1-2H,22H2",FQXWEKADCSXYOC-UHFFFAOYSA-N,C12H4Cl2F6N4S1,419.9438,9953940,DTXSID50869644,,,,Pesticide,Insecticide,Pyrazole insecticides,Phenylpyrazole insecticides,Transformation product,,,Parent,2666,Fipronil,negative,,,,
299,N4-Acetylsulfamethoxazole,38083-17-9,CAS_RN:38083-17-9,0.10,c1(ccc(cc1)NC(C)=O)S(Nc1cc(C)on1)(=O)=O,"InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15)",GXPIUNZCALHVBA-UHFFFAOYSA-N,C12H13N3O4S,295.0627,65280,DTXSID8049044,,,,Pharmaceutical,Transformation product,,,,,J01EC01,Parent,298,Sulfamethoxazole,negative,,,,
3244,Betamethasone-21-acetate,142469-14-5,CAS_RN:142469-14-5,2.12,O=C(OCC(=O)[C@]3(O)[C@]2(C[C@H](O)[C@]4(F)[C@@]/1(\C(=C/C(=O)\C=C\1)CC[C@H]4[C@@H]2C[C@@H]3C)C)C)C,"InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17-,18-,19-,21-,22-,23-,24-/m0/s1",AKUJBENLRBOFTD-QZIXMDIESA-N,C24H31FO6,434.2105,443967,DTXSID8022668,,,,Pharmaceutical,,,,,,,Parent,3242,Betamethasone,negative,,,,
3641,Florfenicol,73857-20-2,CAS_RN:73857-20-2,0.67,CS(=O)(=O)C1=CC=C(C=C1)C(C(CF)NC(=O)C(Cl)Cl)O,"InChI=1S/C12H14Cl2FNO4S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-15)16-12(18)11(13)14/h2-5,9-11,17H,6H2,1H3,(H,16,18)",AYIRNRDRBQJXIF-UHFFFAOYSA-N,C12H14Cl2FNO4S,357.0005,5201447,-,,,,Pharmaceutical,Antiinfectives for systemic use,Antibiotic,,,,,Parent,3634,Thiamphenicol,negative,,,,
3399,Amisulpride N-oxide,139-40-2,CAS_RN:139-40-2,-0.87,CC[N+]1(CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC)[O-],"InChI=1S/C17H27N3O5S/c1-4-20(22)8-6-7-12(20)11-19-17(21)13-9-16(26(23,24)5-2)14(18)10-15(13)25-3/h9-10,12H,4-8,11,18H2,1-3H3,(H,19,21)",LLIKIPAUZJTRGB-UHFFFAOYSA-N,C17H27N3O5S,385.1671,71313372,DTXSID60747025,,,,Pharmaceutical,Transformation product,,,,,,Parent,2852,Amisulpride,negative,,,,
2739,Climbazole,187022-11-3,CAS_RN:187022-11-3,4.25,CC(C)(C)C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl,"InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3",OWEGWHBOCFMBLP-UHFFFAOYSA-N,C15H17ClN2O2,292.0979,37907,DTXSID6046555,,,,Pharmaceutical,Personal Care Product,Antimycotic,,,,,Parent,3066,4-Chlorophenol,negative,,,,
3604,Profoxydim,34256-82-1,CAS_RN:34256-82-1,5.40,CCCC(=C1C(=O)CC(CC1=O)C2CCCSC2)NOCC(C)OC3=CC=C(C=C3)Cl,"InChI=1S/C24H32ClNO4S/c1-3-5-21(26-29-14-16(2)30-20-9-7-19(25)8-10-20)24-22(27)12-18(13-23(24)28)17-6-4-11-31-15-17/h7-10,16-18,26H,3-6,11-15H2,1-2H3",NZYQPWCHQXECMD-UHFFFAOYSA-N,C24H32ClNO4S,465.1741,135565117,-,,,,Pesticide,Herbicide,,,,,,Parent,3066,4-Chlorophenol,negative,,,,
279,Atrazine-2-hydroxy,33089-61-1,CAS_RN:33089-61-1,1.66,c1(nc(nc(n1)O)NCC)NC(C)C,"InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)",NFMIMWNQWAWNDW-UHFFFAOYSA-N,C8H15N5O,197.1277,135398733,DTXSID6037807,2-hydroxyatrazine,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,Parent,277,Atrazine-desethyl-2-hydroxy,negative,,,,
142,Propazine-2-hydroxy,42576-02-3,CAS_RN:42576-02-3,2.08,n(c(nc1NC(C)C)O)c(n1)NC(C)C,"InChI=1S/C9H17N5O/c1-5(2)10-7-12-8(11-6(3)4)14-9(15)13-7/h5-6H,1-4H3,(H3,10,11,12,13,14,15)",RUOTUMSRCIMLJK-UHFFFAOYSA-N,C9H17N5O,211.1433,135461611,DTXSID40224061,Prometon-Hydroxy,,,Pesticide,Herbicide,Triazine herbicides,Methoxytriazine herbicides,Transformation product,,,Parent,277,Atrazine-desethyl-2-hydroxy,negative,,,,
249,N4-Acetylsulfathiazole,53774-07-5,CAS_RN:53774-07-5,0.69,c1(ccc(NC(=O)C)cc1)S(=O)(NC2=NC=CS2)=O,"InChI=1S/C11H11N3O3S2/c1-8(15)13-9-2-4-10(5-3-9)19(16,17)14-11-12-6-7-18-11/h2-7H,1H3,(H,12,14)(H,13,15)",KXNXWINFSDKMHD-UHFFFAOYSA-N,C11H11N3O3S2,297.0242,67183,DTXSID40891439,,,,Pharmaceutical,Dermatological,Antibiotic and chemotherapeutics for dermatological use,Chemotherapeutics for topical use,Sulfonamides,Transformation product,D06BA02,Parent,185,Sulfathiazole,negative,,,,
294,Diuron-desmonomethyl,1897-45-6,CAS_RN:1897-45-6,2.31,c1(cc(c(Cl)cc1)Cl)NC(NC)=O,"InChI=1S/C8H8Cl2N2O/c1-11-8(13)12-5-2-3-6(9)7(10)4-5/h2-4H,1H3,(H2,11,12,13)",IDQHRQQSSQDLTR-UHFFFAOYSA-N,C8H8Cl2N2O,218.0014,19113,DTXSID3042180,"1-(3,4-Dichlorophenyl)-3-methylurea",Diuron-desmethyl,DCPMU,Pesticide,Herbicide,Urea herbicides,Phenylurea herbicides,Transformation product,,,Parent,289,Diuron-desdimethyl,negative,,,,
347,Terbutylazine-2-hydroxy,28343-61-5,CAS_RN:28343-61-5,1.94,CCNC1=NC(O)=NC(NC(C)(C)C)=N1,"InChI=1S/C9H17N5O/c1-5-10-6-11-7(13-8(15)12-6)14-9(2,3)4/h5H2,1-4H3,(H3,10,11,12,13,14,15)",OYTCZOJKXCTBHG-UHFFFAOYSA-N,C9H17N5O,211.1433,135495928,DTXSID20216888,,,,Pesticide,Herbicide,Triazine herbicides,Chlorotriazine herbicides,Transformation product,,,Parent,672,Terbutylazine-desethyl-2-hydroxy,negative,,,,
699,Chloridazone-methyl-desphenyl,57966-95-7,CAS_RN:57966-95-7,-0.55,ClC(=C(C=N1)N)C(=O)N1C,"InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3",XNSGCNYTNLWRKM-UHFFFAOYSA-N,C5H6ClN3O,159.0199,594330,DTXSID80891453,,,,Pesticide,Herbicide,Pyridazinone herbicides,Transformation product,,,,Parent,698,Chloridazone-desphenyl,negative,,,,
3184,1H-Benzotriazole-5-carboxylic acid,52315-07-8,CAS_RN:52315-07-8,-2.20,c1cc2c(cc1C(=O)O)nn[nH]2,"InChI=1S/C7H5N3O2/c11-7(12)4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)",GUOVBFFLXKJFEE-UHFFFAOYSA-N,C7H5N3O2,163.0382,72917,DTXSID10881049,,,,Corrosion inhibitor,Transformation product,,,,,,Parent,166,1H-Benzotriazole,negative,,,,