"Compound ID"	"Compound name"	"Original SMILES"	"Prepared SMILES"	"ATC code"	Description	Score	Rank
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	J01	"Antibacterials for systemic use"	0.13551	1
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	L01	"Antineoplastic agents"	0.0873084	2
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	S01	Ophthalmologicals	0.084337	3
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	J01D	"Other beta-lactam antibacterials"	0.0550868	4
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	N06	Psychoanaleptics	0.0440842	5
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	M01	"Antiinflammatory and antirheumatic products"	0.0427975	6
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	M01A	"Antiinflammatory and antirheumatic products, non-steroids"	0.0408733	7
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	N05	Psycholeptics	0.0398953	8
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C09	"Agents acting on the renin-angiotensin system"	0.0396013	9
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	J01C	"Beta-lactam antibacterials, penicillins"	0.0363949	10
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	L01X	"Other antineoplastic agents"	0.0346561	11
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	N06A	Antidepressants	0.033064	12
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C10	"Lipid modifying agents"	0.0329443	13
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C01	"Cardiac therapy"	0.0323918	14
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	R03	"Drugs for obstructive airway diseases"	0.0319141	15
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C09B	"Ace inhibitors, combinations"	0.0303277	16
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	V03	"All other therapeutic products"	0.0289513	17
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	V03A	"All other therapeutic products"	0.0289513	18
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	J01DC	"Second-generation cephalosporins"	0.0281456	19
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	N02	Analgesics	0.0280661	20
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	L01B	Antimetabolites	0.0276457	21
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	S01A	Antiinfectives	0.0265514	22
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	J05	"Antivirals for systemic use"	0.0252415	23
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	J05A	"Direct acting antivirals"	0.0252415	24
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	B01	"Antithrombotic agents"	0.0248933	25
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	B01A	"Antithrombotic agents"	0.0248933	26
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C08	"Calcium channel blockers"	0.0247455	27
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	A10	"Drugs used in diabetes"	0.0245081	28
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C09A	"Ace inhibitors, plain"	0.024202	29
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C09AA	"Ace inhibitors, plain"	0.024202	30
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	N05A	Antipsychotics	0.0239254	31
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	A10B	"Blood glucose lowering drugs, excl. insulins"	0.0233854	32
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	J01CA	"Penicillins with extended spectrum"	0.0227717	33
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C07	"Beta blocking agents"	0.0225436	34
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	J01CR	"Combinations of penicillins, incl. beta-lactamase inhibitors"	0.0216644	35
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C09BA	"Ace inhibitors and diuretics"	0.0215465	36
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	L01BA	"Folic acid analogues"	0.0214688	37
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	R06	"Antihistamines for systemic use"	0.0213518	38
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	R06A	"Antihistamines for systemic use"	0.0213518	39
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C07A	"Beta blocking agents"	0.0212331	40
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C10A	"Lipid modifying agents, plain"	0.0209086	41
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	H01	"Pituitary and hypothalamic hormones and analogues"	0.0207052	42
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	R02	"Throat preparations"	0.0205646	43
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	R02A	"Throat preparations"	0.0205646	44
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	L02	"Endocrine therapy"	0.0200803	45
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	C10B	"Lipid modifying agents, combinations"	0.0194186	46
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	S01AA	Antibiotics	0.0193721	47
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	G01	"Gynecological antiinfectives and antiseptics"	0.0193434	48
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	G01A	"Antiinfectives and antiseptics, excl. combinations with corticosteroids"	0.0193434	49
1	Untitled	C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)O	C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)O	L01XX	"Other antineoplastic agents"	0.0185932	50