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Compound	ATC code	Description	Score	Rank
[1] Untitled Original SMILES: C[C@@H](O)C1N=NN([C@@H](CC2C=CC=CC=2)C(OC)=O)C=1 Prepared SMILES: COC(=O)[C@@H](n1nnc(c1)[C@H](O)C)Cc1ccccc1	S01	Ophthalmologicals	0.0431791	1
	L01	Antineoplastic agents	0.0407908	2
	J01	Antibacterials for systemic use	0.037326	3
	C08	Calcium channel blockers	0.0290173	4
	M01	Antiinflammatory and antirheumatic products	0.0280073	5
	M01A	Antiinflammatory and antirheumatic products, non-steroids	0.0273276	6
	N06	Psychoanaleptics	0.0255868	7
	C08C	Selective calcium channel blockers with mainly vascular effects	0.0255798	8
	C08CA	Dihydropyridine derivatives	0.0255798	9
	C01	Cardiac therapy	0.0205078	10
	C10	Lipid modifying agents	0.0203305	11
	N05	Psycholeptics	0.0186035	12
	N06A	Antidepressants	0.0175132	13
	L01X	Other antineoplastic agents	0.0174967	14
	C09	Agents acting on the renin-angiotensin system	0.0170521	15
	R03	Drugs for obstructive airway diseases	0.017017	16
	C10A	Lipid modifying agents, plain	0.0160382	17
	J05	Antivirals for systemic use	0.0157193	18
	J05A	Direct acting antivirals	0.0157193	19
	N02	Analgesics	0.014564	20
	G01	Gynecological antiinfectives and antiseptics	0.0141467	21
	G01A	Antiinfectives and antiseptics, excl. combinations with corticosteroids	0.0141467	22
	G03	Sex hormones and modulators of the genital system	0.0139344	23
	C09B	Ace inhibitors, combinations	0.0133984	24
	B01	Antithrombotic agents	0.013335	25
	B01A	Antithrombotic agents	0.013335	26
	R06	Antihistamines for systemic use	0.0130906	27
	R06A	Antihistamines for systemic use	0.0130906	28
	S01A	Antiinfectives	0.0118465	29
	N05A	Antipsychotics	0.0114033	30
	C10B	Lipid modifying agents, combinations	0.011312	31
	M02	Topical products for joint and muscular pain	0.0113036	32
	M02A	Topical products for joint and muscular pain	0.0113036	33
	A03	Drugs for functional gastrointestinal disorders	0.0111908	34
	C02	Antihypertensives	0.0111443	35
	A10	Drugs used in diabetes	0.0109117	36
	R03A	Adrenergics, inhalants	0.0103168	37
	A10B	Blood glucose lowering drugs, excl. insulins	0.0103122	38
	M01AE	Propionic acid derivatives	0.01024	39
	R01	Nasal preparations	0.0101599	40
	R01A	Decongestants and other nasal preparations for topical use	0.0101599	41
	C09BB	Ace inhibitors and calcium channel blockers	0.0100481	42
	C07	Beta blocking agents	0.00984881	43
	D06	Antibiotics and chemotherapeutics for dermatological use	0.00984439	44
	M02AA	Antiinflammatory preparations, non-steroids for topical use	0.00981162	45
	A07	Antidiarrheals, intestinal antiinflammatory\/antiinfective agents	0.00968793	46
	J01D	Other beta-lactam antibacterials	0.00962216	47
	C07A	Beta blocking agents	0.00923685	48
	G02	Other gynecologicals	0.00914934	49
	G04	Urologicals	0.00900827	50

Job Information

Job ID	Submitted date	Prediction type	Method	Network	Molecular fingerprint	Other parameter(s)	Score matrix
24760	2026-08-27 17:55:23	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