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Compound	ATC code	Description	Score	Rank
[1] Untitled Original SMILES: C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O Prepared SMILES: C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	J01	Antibacterials for systemic use	0.124881	1
	L01	Antineoplastic agents	0.0926489	2
	S01	Ophthalmologicals	0.084163	3
	J01D	Other beta-lactam antibacterials	0.0479471	4
	N05	Psycholeptics	0.0471562	5
	N06	Psychoanaleptics	0.0448307	6
	M01	Antiinflammatory and antirheumatic products	0.0412859	7
	C09	Agents acting on the renin-angiotensin system	0.0393524	8
	M01A	Antiinflammatory and antirheumatic products, non-steroids	0.0392743	9
	L01X	Other antineoplastic agents	0.0388039	10
	C10	Lipid modifying agents	0.0376929	11
	C01	Cardiac therapy	0.0365727	12
	N06A	Antidepressants	0.0341617	13
	J01C	Beta-lactam antibacterials, penicillins	0.0335952	14
	R03	Drugs for obstructive airway diseases	0.0321094	15
	V03	All other therapeutic products	0.0303035	16
	V03A	All other therapeutic products	0.0303035	17
	C09B	Ace inhibitors, combinations	0.0297032	18
	L01B	Antimetabolites	0.0285378	19
	N05A	Antipsychotics	0.0276242	20
	J05	Antivirals for systemic use	0.0265221	21
	J05A	Direct acting antivirals	0.0265221	22
	N02	Analgesics	0.0264459	23
	C10A	Lipid modifying agents, plain	0.0255011	24
	S01A	Antiinfectives	0.0250708	25
	A10	Drugs used in diabetes	0.0247693	26
	R06	Antihistamines for systemic use	0.0240402	27
	R06A	Antihistamines for systemic use	0.0240402	28
	C08	Calcium channel blockers	0.0238076	29
	A10B	Blood glucose lowering drugs, excl. insulins	0.0235653	30
	B01	Antithrombotic agents	0.02355	31
	B01A	Antithrombotic agents	0.02355	32
	C09A	Ace inhibitors, plain	0.0234535	33
	C09AA	Ace inhibitors, plain	0.0234535	34
	J01CA	Penicillins with extended spectrum	0.0224172	35
	L01BA	Folic acid analogues	0.0219977	36
	C10B	Lipid modifying agents, combinations	0.0219815	37
	C07	Beta blocking agents	0.0212279	38
	L01XX	Other antineoplastic agents	0.0211002	39
	C09BA	Ace inhibitors and diuretics	0.0209258	40
	G01	Gynecological antiinfectives and antiseptics	0.0209037	41
	G01A	Antiinfectives and antiseptics, excl. combinations with corticosteroids	0.0209037	42
	J01DC	Second-generation cephalosporins	0.0205345	43
	J01CR	Combinations of penicillins, incl. beta-lactamase inhibitors	0.0201861	44
	C07A	Beta blocking agents	0.0199872	45
	G02	Other gynecologicals	0.0195534	46
	H01	Pituitary and hypothalamic hormones and analogues	0.0190132	47
	G03	Sex hormones and modulators of the genital system	0.0188466	48
	A07	Antidiarrheals, intestinal antiinflammatory\/antiinfective agents	0.0188226	49
	V03AB	Antidotes	0.0184061	50

Job Information

Job ID	Submitted date	Prediction type	Method	Network	Molecular fingerprint	Other parameter(s)	Score matrix
24764	2026-08-27 18:06:03	Anatomical therapeutic chemical (ATC) codes	SD-ATC Model	Drug-ATC association network (version 2020)	Klekota-Roth (KR) Download	k = 2, Top 50	Download

Results

[1] Untitled

Job Information