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Compound	ATC code	Description	Score	Rank
[1] Untitled Original SMILES: C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O Prepared SMILES: C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	J01	Antibacterials for systemic use	0.13551	1
	L01	Antineoplastic agents	0.0873084	2
	S01	Ophthalmologicals	0.084337	3
	J01D	Other beta-lactam antibacterials	0.0550868	4
	N06	Psychoanaleptics	0.0440842	5
	M01	Antiinflammatory and antirheumatic products	0.0427975	6
	M01A	Antiinflammatory and antirheumatic products, non-steroids	0.0408733	7
	N05	Psycholeptics	0.0398953	8
	C09	Agents acting on the renin-angiotensin system	0.0396013	9
	J01C	Beta-lactam antibacterials, penicillins	0.0363949	10
	L01X	Other antineoplastic agents	0.0346561	11
	N06A	Antidepressants	0.033064	12
	C10	Lipid modifying agents	0.0329443	13
	C01	Cardiac therapy	0.0323918	14
	R03	Drugs for obstructive airway diseases	0.0319141	15
	C09B	Ace inhibitors, combinations	0.0303277	16
	V03	All other therapeutic products	0.0289513	17
	V03A	All other therapeutic products	0.0289513	18
	J01DC	Second-generation cephalosporins	0.0281456	19
	N02	Analgesics	0.0280661	20
	L01B	Antimetabolites	0.0276457	21
	S01A	Antiinfectives	0.0265514	22
	J05	Antivirals for systemic use	0.0252415	23
	J05A	Direct acting antivirals	0.0252415	24
	B01	Antithrombotic agents	0.0248933	25
	B01A	Antithrombotic agents	0.0248933	26
	C08	Calcium channel blockers	0.0247455	27
	A10	Drugs used in diabetes	0.0245081	28
	C09A	Ace inhibitors, plain	0.024202	29
	C09AA	Ace inhibitors, plain	0.024202	30
	N05A	Antipsychotics	0.0239254	31
	A10B	Blood glucose lowering drugs, excl. insulins	0.0233854	32
	J01CA	Penicillins with extended spectrum	0.0227717	33
	C07	Beta blocking agents	0.0225436	34
	J01CR	Combinations of penicillins, incl. beta-lactamase inhibitors	0.0216644	35
	C09BA	Ace inhibitors and diuretics	0.0215465	36
	L01BA	Folic acid analogues	0.0214688	37
	R06	Antihistamines for systemic use	0.0213518	38
	R06A	Antihistamines for systemic use	0.0213518	39
	C07A	Beta blocking agents	0.0212331	40
	C10A	Lipid modifying agents, plain	0.0209086	41
	H01	Pituitary and hypothalamic hormones and analogues	0.0207052	42
	R02	Throat preparations	0.0205646	43
	R02A	Throat preparations	0.0205646	44
	L02	Endocrine therapy	0.0200803	45
	C10B	Lipid modifying agents, combinations	0.0194186	46
	S01AA	Antibiotics	0.0193721	47
	G01	Gynecological antiinfectives and antiseptics	0.0193434	48
	G01A	Antiinfectives and antiseptics, excl. combinations with corticosteroids	0.0193434	49
	L01XX	Other antineoplastic agents	0.0185932	50

Job Information

Job ID	Submitted date	Prediction type	Method	Network	Molecular fingerprint	Other parameter(s)	Score matrix
24754	2026-08-27 17:27:16	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