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