"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"ATC code"	Description	Score	Rank
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	J01	"Antibacterials for systemic use"	0.124881	1
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	L01	"Antineoplastic agents"	0.0926489	2
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	S01	Ophthalmologicals	0.084163	3
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	J01D	"Other beta-lactam antibacterials"	0.0479471	4
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	N05	Psycholeptics	0.0471562	5
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	N06	Psychoanaleptics	0.0448307	6
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	M01	"Antiinflammatory and antirheumatic products"	0.0412859	7
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C09	"Agents acting on the renin-angiotensin system"	0.0393524	8
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	M01A	"Antiinflammatory and antirheumatic products, non-steroids"	0.0392743	9
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	L01X	"Other antineoplastic agents"	0.0388039	10
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C10	"Lipid modifying agents"	0.0376929	11
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C01	"Cardiac therapy"	0.0365727	12
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	N06A	Antidepressants	0.0341617	13
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	J01C	"Beta-lactam antibacterials, penicillins"	0.0335952	14
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	R03	"Drugs for obstructive airway diseases"	0.0321094	15
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	V03	"All other therapeutic products"	0.0303035	16
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	V03A	"All other therapeutic products"	0.0303035	17
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C09B	"Ace inhibitors, combinations"	0.0297032	18
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	L01B	Antimetabolites	0.0285378	19
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	N05A	Antipsychotics	0.0276242	20
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	J05	"Antivirals for systemic use"	0.0265221	21
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	J05A	"Direct acting antivirals"	0.0265221	22
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	N02	Analgesics	0.0264459	23
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C10A	"Lipid modifying agents, plain"	0.0255011	24
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	S01A	Antiinfectives	0.0250708	25
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	A10	"Drugs used in diabetes"	0.0247693	26
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	R06	"Antihistamines for systemic use"	0.0240402	27
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	R06A	"Antihistamines for systemic use"	0.0240402	28
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C08	"Calcium channel blockers"	0.0238076	29
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	A10B	"Blood glucose lowering drugs, excl. insulins"	0.0235653	30
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	B01	"Antithrombotic agents"	0.02355	31
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	B01A	"Antithrombotic agents"	0.02355	32
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C09A	"Ace inhibitors, plain"	0.0234535	33
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C09AA	"Ace inhibitors, plain"	0.0234535	34
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	J01CA	"Penicillins with extended spectrum"	0.0224172	35
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	L01BA	"Folic acid analogues"	0.0219977	36
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C10B	"Lipid modifying agents, combinations"	0.0219815	37
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C07	"Beta blocking agents"	0.0212279	38
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	L01XX	"Other antineoplastic agents"	0.0211002	39
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C09BA	"Ace inhibitors and diuretics"	0.0209258	40
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	G01	"Gynecological antiinfectives and antiseptics"	0.0209037	41
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	G01A	"Antiinfectives and antiseptics, excl. combinations with corticosteroids"	0.0209037	42
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	J01DC	"Second-generation cephalosporins"	0.0205345	43
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	J01CR	"Combinations of penicillins, incl. beta-lactamase inhibitors"	0.0201861	44
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C07A	"Beta blocking agents"	0.0199872	45
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	G02	"Other gynecologicals"	0.0195534	46
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	H01	"Pituitary and hypothalamic hormones and analogues"	0.0190132	47
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	G03	"Sex hormones and modulators of the genital system"	0.0188466	48
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	A07	"Antidiarrheals, intestinal antiinflammatory\/antiinfective agents"	0.0188226	49
1	Untitled	C[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)O	C[C@H](CC(=O)N[C@H](C(=O)O)Cc1ccccc1)O	V03AB	Antidotes	0.0184061	50