Code/trivial name a	IUPAC name/SMILES notation/InChiKey b	Structural formula c
Metalaxyl CGA48988	Methyl N‐(2,6‐dimethylphenyl)‐N‐(methoxyacetyl)‐DL‐alaninate CC(N(C(=O)COC)c1c(C)cccc1C)C(=O)OC ZQEIXNIJLIKNTD‐UHFFFAOYSA‐N
Metalaxyl‐M CGA329351	Methyl N‐(2,6‐dimethylphenyl)‐N‐(methoxyacetyl)‐D‐alaninate C[C@@H](N(C(=O)COC)c1c(C)cccc1C)C(=O)OC ZQEIXNIJLIKNTD‐GFCCVEGCSA‐N
CGA62826	(RS)‐2‐[(2,6‐Dimethyl‐phenyl)‐(2‐methoxy‐acetyl)‐amino]‐propionic acid CC(N(C(=O)COC)c1c(C)cccc1C)C(=O)O ZRIKZVLHMGYCIR‐UHFFFAOYSA‐N
NOA409045	(R)‐2‐[(2,6‐Dimethyl‐phenyl)‐(2‐methoxy‐acetyl)‐amino]‐propionic acid C[C@@H](N(C(=O)COC)c1c(C)cccc1C)C(=O)O ZRIKZVLHMGYCIR‐LLVKDONJSA‐N
CGA108906	2‐[((RS)‐1‐Carboxy‐ethyl)‐(2‐methoxy‐acetyl)‐amino]‐3‐methyl‐benzoic acid CC(N(C(=O)COC)c1c(C)cccc1C(=O)O)C(=O)O WFTHOCDLKYPFJX‐UHFFFAOYSA‐N
SYN546520	2‐[((R)‐1‐Carboxy‐ethyl)‐(2‐methoxy‐acetyl)‐amino]‐3‐methyl‐benzoic acid C[C@@H](N(C(=O)COC)c1c(C)cccc1C(=O)O)C(=O)O WFTHOCDLKYPFJX‐SECBINFHSA‐N
CGA67868	N‐(2,6‐Dimethyl‐phenyl)‐2‐methoxy‐acetamide O=C(Nc1c(C)cccc1C)COC OXXYGGDIKKXTFB‐UHFFFAOYSA‐N
CGA72649	2,6‐dimethyl‐phenylamine Cc1cccc(C)c1N UFFBMTHBGFGIHF‐UHFFFAOYSA‐N
CGA363736	4‐methoxy‐5‐methyl‐5H‐[1,2]oxathiole 2,2‐dioxide CC1OS(=O)(=O)C=C1OC IJLLPHSCBOYYAG‐UHFFFAOYSA‐N

^a The metabolite name in bold is the name used in the conclusion.

^b ACD/Name 2021.1.3 ACD/Labs 2021.1.3 (File Version N15E41, Build 123232, 07 Jul 2021).

^c ACD/ChemSketch 2021.1.3 ACD/Labs 2021.1.3 (File Version C25H41, Build 123835, 29 Aug 2021).