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Compound	ATC code	Description	Score	Rank
[1] Untitled Original SMILES: C(C(O)C)C1=CN([C@H](C(=O)OC)CC2=CC=CC=C2)N=N1 Prepared SMILES: COC(=O)[C@@H](n1nnc(c1)CC(O)C)Cc1ccccc1	S01	Ophthalmologicals	0.0479973	1
	L01	Antineoplastic agents	0.0433709	2
	J01	Antibacterials for systemic use	0.0395605	3
	C08	Calcium channel blockers	0.0295558	4
	M01	Antiinflammatory and antirheumatic products	0.0283777	5
	M01A	Antiinflammatory and antirheumatic products, non-steroids	0.027698	6
	N06	Psychoanaleptics	0.0265405	7
	C08C	Selective calcium channel blockers with mainly vascular effects	0.02594	8
	C08CA	Dihydropyridine derivatives	0.02594	9
	C01	Cardiac therapy	0.0230393	10
	C10	Lipid modifying agents	0.0220752	11
	N05	Psycholeptics	0.0198393	12
	R03	Drugs for obstructive airway diseases	0.0191434	13
	L01X	Other antineoplastic agents	0.0189632	14
	N06A	Antidepressants	0.0179914	15
	C10A	Lipid modifying agents, plain	0.0177829	16
	C09	Agents acting on the renin-angiotensin system	0.0176438	17
	J05	Antivirals for systemic use	0.017264	18
	J05A	Direct acting antivirals	0.017264	19
	G03	Sex hormones and modulators of the genital system	0.0159595	20
	N02	Analgesics	0.0153358	21
	G01	Gynecological antiinfectives and antiseptics	0.0148445	22
	G01A	Antiinfectives and antiseptics, excl. combinations with corticosteroids	0.0148445	23
	B01	Antithrombotic agents	0.0139581	24
	B01A	Antithrombotic agents	0.0139581	25
	C09B	Ace inhibitors, combinations	0.0138785	26
	R06	Antihistamines for systemic use	0.0137962	27
	R06A	Antihistamines for systemic use	0.0137962	28
	S01A	Antiinfectives	0.0130435	29
	C10B	Lipid modifying agents, combinations	0.0123982	30
	C07	Beta blocking agents	0.0122182	31
	N05A	Antipsychotics	0.0121955	32
	R03A	Adrenergics, inhalants	0.0120358	33
	A10	Drugs used in diabetes	0.0118211	34
	A03	Drugs for functional gastrointestinal disorders	0.0117399	35
	R01	Nasal preparations	0.0116131	36
	R01A	Decongestants and other nasal preparations for topical use	0.0116131	37
	C07A	Beta blocking agents	0.011465	38
	M02	Topical products for joint and muscular pain	0.0113036	39
	M02A	Topical products for joint and muscular pain	0.0113036	40
	C02	Antihypertensives	0.0112883	41
	A10B	Blood glucose lowering drugs, excl. insulins	0.0112216	42
	D06	Antibiotics and chemotherapeutics for dermatological use	0.0109887	43
	A07	Antidiarrheals, intestinal antiinflammatory\/antiinfective agents	0.0108258	44
	M01AE	Propionic acid derivatives	0.0105485	45
	A11	Vitamins	0.0105429	46
	G02	Other gynecologicals	0.010242	47
	S01E	Antiglaucoma preparations and miotics	0.0102005	48
	C09BB	Ace inhibitors and calcium channel blockers	0.0100774	49
	L01XX	Other antineoplastic agents	0.0100188	50

Job Information

Job ID	Submitted date	Prediction type	Method	Network	Molecular fingerprint	Other parameter(s)	Score matrix
24770	2026-08-27 18:23:06	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