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Commit a2b13363 authored by Emma Schymanski's avatar Emma Schymanski
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Fix misannotation in S66

Incorrectly appearing as a drug transformation when it should be a pesticide transformation:
https://pubchem.ncbi.nlm.nih.gov/compound/86173#section=Drug-and-Medication-Information
parent 8f75e4c9
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......@@ -149,7 +149,7 @@ Eawag_ID,Name,CAS,ProtectedCAS,logDph7,SMILES,InChI,InChIKey,MolecularFormula,Ex
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
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,,,,Pesticide,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
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