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