Supplementary Data
CompoundName	CompoundID	CASNumber
11-Hydroxy-delta9-tetrahydrocannabinol	H083b	36557-05-8
11-Nor-delta9-tetrahydrocannabinol-9-carboxylic acid	T155b	104874-50-2
17-alpha-Methyltestosterone	M088	58-18-4
2-Amino-5-chlorobenzophenone	A116b	719-59-5
2-Amino-5-nitrobenzophenone	A117b	1775-95-7
2-Benzyltetronic acid	B025	3734-22-3
3,4-Methylenedioxyamphetamine	M086	13673-99-9
3,4-Methylenedioxyethamphetamine	M125	82801-81-8
3,4-Methylenedioxymethamphetamine	M081	42542-10-9
3,5-Diiodotyrosine	D183	66-02-4
4-(Dimethylamino)phenol	D221	619-60-3
4-Benzamidosalicyclic acid	B211	13898-58-3
5-(p-Methylphenyl)-phenylhydantoin	M000	51169-17-6
5-Aminosalicylic acid	A115	89-57-6
6-Mercaptourine	M031	50-44-2
6-O-Monoacetylmorphine	M038	2784-73-8
7-Aminodesmethylflunitrazepam	A101	894-76-8
7-Aminoflunitrazepam	A102	34084-50-9
8-Chlortheophylline	C144	85-18-7
8-Hydroxyquinoline	H013	148-24-3
9-Hydroxyrisperidone
Acebutolol	A030	37517-30-9
Aceclidine	A175	827-61-2
Acenocoumarol	A051	152-72-7
Aceprometazine	A127	61-00-7
Acetaminodantrolene	D267	41515-09-7
Acetaminophen Paracetamol	P002	103-90-2
Acetanilide	A033	103-84-4
Acetazolamide	A001	59-66-5
Acetylaminonitroprophoxybenzene	A002	553-20-8
Acipimox	A066	51037-30-0
Acriflavonium	A00602	8063-24-9
Actinoquinol	A146	15301-40-3
Adrenalone	A076	99-45-6
Ajmaline	A007	4360-12-7
Alachlor	A090b	15972-60-8
Alimemazine	A068	84-96-8
Alizapride	A078	59338-93-1
Almitrine	A079b	27469-53-0
Alprazolam	A039	28981-97-7
Alprenolol	A040	13655-52-2
Altretamine	A162	645-05-6
Ambroxol	A055	18683-91-5
Amcinonide	A093b	51022-69-6
Ametryn	A050	834-12-8
Amiloride	A049	2609-46-3
Aminodantrolene	D268	14663-28-6
Aminoglutethimide	A056	125-84-8
Aminophenazone	A016	58-15-1
Aminopromazine	A130	58-37-7
Aminoquinuride	A015	3811-56-1
Amiodarone	A018b	1951-25-3
Amiphenazole	A081	490-55-1
Amitriptyline	A019	50-48-6
Amitrole	A020	61-82-5
Amlodipine	A143	88150-42-9
Amorolfine	A176b	78613-35-1
Amphetamine	A022	300-62-9
Amrinone	A025	60719-84-8
Anilazine	A126b	101-05-3
Antazoline	A059	91-75-8
Apalcillin	A222	63469-19-2
Apomorphine	A026	58-00-4
Apraclonidin	A163	66711-21-5
Aprinidine	A060	37640-71-4
Arecoline	A213	63-75-2
Astemizole	A109	68844-77-9
Asulam	A123	3337-71-1
Atenolol	A044	29122-68-7
Atorvastatin	A183b	134523-00-5
Atraton	A133	1610-17-9
Atrazine	A028	1912-24-9
Atrazine-desethyl	A134	6190-65-4
Atropine	A029	51-55-8
Azapropazone	A132	13539-59-8
Azatadine	A063	3964-81-6
Azathioprine	A046	446-86-6
Azelastine	A108	58581-89-8
Azidocillin	A147	17243-38-8
Azinphos methyl	A099	86-50-0
Aziprotryne	A097	4658-28-0
Azithromycin	A172	83905-01-5
Azoluron	A083	4058-90-6
Azosemide	A110	27589-33-9
Bacampicillin	B104	50972-17-3
Baclofen	B048	1134-47-0
Bambuterol	B146	81732-65-2
Bamethan	B001	3703-79-5
Bamifylline	B212	2016-63-9
Barverin	B003	1639-79-8
Beclamide	B050	501-68-8
Beclometasone dipropionate	B106b	5534-09-8
Befunolol	B051	39552-01-7
Bemetizide	B052	1824-52-8
Benactyzine	B005	302-40-9
Benazepril	B148	86541-75-5
Benazeprilat	B99148	86541-78-8
Benazolin-ethyl	B126	25059-80-7
Bendamustine	B022	16506-27-7
Bendiacarb	B127	22781-23-3
Benomyl	B129	17804-35-2
Benorilate	B071	5003-48-5
Benproperine	B054	2156-27-6
Bentiromide	B077	37106-97-1
Benzatropine	B046	86-13-5
Benzobarbital	B169b	744-80-9
Benzocaine	B007	94-09-7
Benzoctamine	B136	17243-39-9
Benzoylecgonine	B070	519-09-5
Benzquinamide	B137	63-12-7
Benzthiazide	B086	91-33-8
Benzydamine	B057	642-72-8
Berberine	B078	2086-83-1
Betaine	B156	107-43-7
Betamethasone 17-valerate	B105b	2152-44-5
Betamethasone-17-benzoate	B110b	22298-29-9
Betaxolol	B034	63659-18-7
Bethanidine	B213	55-73-2
Bezafibrate	B103	41859-67-0
Bifonazole	B060	60628-96-8
Bisacodyl	B009	603-50-9
Bisoprolol	B035	66722-44-9
Bitertanol	B089b	55179-31-2
Boprofezin	B193	69327-76-0
Bornaprine	B154	20448-86-6
Brallobarbital	B037	561-86-4
Brimonidine	B233	59803-98-4
Bromacil	B130	314-40-9
Bromazepam	B038	1812-30-2
Bromazine	B138	118-23-0
Bromhexine	B011	3572-43-8
Bromocriptine	B073	25614-03-3
Bromopride	B113	4093-35-0
Brompheniramine	B040	86-22-6
Bromurone	B026	3408-97-7
Brotizolam	B047	57801-81-7
Brucine	B028	357-57-3
Buclizine	B140b	82-95-1
Buclosamide	B064b	575-74-6
Bufexamac	B102	2438-72-4
Buflomedil	B074	55837-25-7
Bufotenine	B142	2963-79-3
Bumadizone	B065b	3583-64-0
Bumetanide	B079	28395-03-1
Bunitrolol	B047	34915-68-9
Bupranolol	B066	14556-46-8
Buprenorphine	B042	52485-79-7
Butalamine	B068	22131-35-7
Butamirate	B069	18109-80-3
Butaperazine	B141	653-03-2
Butinoline	B099	968-63-8
Butizide	B112	2043-38-1
Butoxycaine	B152	3772-43-8
Butoxycarboxim	B094	34681-10-2
Cafaminol	C001	30924-31-3
Caffeine	C042	58-08-2
Camazepam	C104	36104-80-0
Candesartan	C99297b	139481-59-7
Capreomycin	C067	11003-38-6
Caproylresorcinol	C052b	70807-24-8
Captopril	C170	62571-86-2
Carazolol	C058	57775-29-8
Carbachol	C004	51-83-2
Carbamazepine	C005	298-46-4
Carbamazepine 10,11-epoxide	C063	36507-30-9
Carbaril	C006	63-25-2
Carbendazim	C008	10605-21-7
Carbimazole	C106	22232-54-8
Carboxin	C009	5234-68-4
Carbutamide	C010	339-43-5
Carbuterol	C097	34866-47-2
Carprofen	C108b	53716-49-7
Carteolol	C061	51781-06-7
Carvedilol	C211	72956-09-3
Cefadroxil	C071	53994-73-3
Cefalexin	C149	15686-71-2
Cefotaxime	C147	63527-52-6
Cefpirome	C146	84957-29-9
Celiprolol	C077	56980-93-6
Cerivastatine	C291	145599-89-6
Cetirizine	C109	83881-52-1
Chlorambucil	C080b	305-03-3
Chlorbenzoxamine	C110b	522-18-9
Chlorfluazuron	C322b	71422-67-8
Chloridazon	C054	1698-60-8
Chlormezanone	C064	80-77-3
Chloroxylenol	C151	88-04-0
Chlorphenamine	C152	132-22-9
Chlorphenethazine	C017	2095-24-1
Chlorpromazine	C023	50-53-3
Chlorpropham	C025b	101-21-3
Chlorprothixene	C026	113-59-7
Chlorpyrifos-methyl	C142b	5598-13-0
Chlorthenoxazine	C111	132-89-8
Chlorzoxazone	C113	95-25-0
Ciclopirox-olamine	C084b	41621-49-2
Cilazapril	C280	88768-40-5
Cimetidine	C027	51481-61-9
Cinnarizine	C114b	298-57-7
Cinoxacin	C085	28657-80-9
Ciprofloxacin	C086	85721-33-1
Citalopram	C296	59729-33-8
Clemastine	C029b	15686-51-8
Clenbuterol	C030	37148-27-9
Clioquinol	C087b	130-26-7
Clobazam	C095	22316-47-8
Clobetasone butyrate	C132b	25122-57-0
Clonazepam	C036	1622-61-3
Clonidine	C037	4205-90-7
Clopamide	C098	636-54-4
Clostebol-acetate	C099b	855-19-6
Cloxiquine	C056b	130-16-5
Clozapine	C039	5786-21-0
Cocaine	C040	50-36-2
Codeine	C041	76-57-3
Colchicine	C043	64-86-8
Corticosterone	C133	50-22-6
Cortisone	C134	53-06-5
Coumatetralyl	C135b	5836-29-3
Cromoglicic acid	C089	16110-51-3
Cyamemazine	C094	3546-03-0
Cyanazine	C137	21725-46-2
Cyclandelate	C083b	456-59-7
Cyclobarbital	C045	52-31-3
Cyphenotrin	C324b	39515-40-7
Cytarabine	C100	147-94-4
D3-11-Hydroxy-delta9-tetrahydrocannabinol	H993083b
D3-11-Nor-delta9-tetrahydrocannabinol-9-carboxylic acid	T993155b
D3-Atropine	A993029
D3-Benzoylecgonine	B993070
D3-Cocaine	C993040
D3-Codeine	C993041
D3-delta9-Tetrahydrocannabinol	T993136b
D3-Doxepine	D993056
D3-Ecgonine methyl ester	E993053
D3-Lysergide, D3-LSD	L993013
D3-Methadone	M993014
D3-Morphine	M993029
D3-Morphine-3-β-D-glucuronide	M993216
D5-3,4-Methylenedioxyamphetamine	M995086
D5-3,4-Methylenedioxyethamphetamine	M995125
D5-3,4-Methylenedioxymethamphetamine	M995081
D5-Amphetamine	A995022
D5-Diazepam	D995015
D5-Fentanyl	F995002
D5-N1-(3,4-methylenedioxyphenyl)butamine , D5-MBDB	M995001
D7-7-Aminoflunitrazepam	A997102
D7-Flunitrazepam	F997010
D9-Methadone	M999014
Dectaflur	D313	36505-83-6
Deflazacort	D171	14484-47-0
Dehydrocholic acid	D060	81-32-2
Delorazepam	D057	2894-67-9
Delta9-Tetrahydrocannabinol	T136b	1972-08-3
Demeton-O	D189	298-03-3
Demeton-S-methylsulfone	D195	17040-19-6
Desethylamiodarone	D299b	83409-32-9
Desmedipham	D227	13684-56-5
Desoxycortone 21-(3-phenylpropionate)	D285b	14007-50-2
Desoxycortone enantate	D278b	64-85-7
Dexamethasone	D011	50-02-2
Dexamethasone 21-isonicotinate	D281	2265-64-7
Dexfenfluramine	D169	3239-44-9
Diamorphine Heroin	H010	561-27-3
Diaveridine	D158	5355-16-8
Diazepam	D015	439-14-5
Dibutyl adipate	D213	105-99-7
Dichlone	D192	117-80-6
Dichlorfluanid	D103b	1085-98-9
Dienestrol	D157b	84-17-3
Dienogest	D174	65928-58-2
Diethazine	D047	60-91-3
Diethylcarbamazine	D127	90-89-1
Difenoconazole	D255b	119446-68-3
Difenoxuron	D247	14214-32-5
Digoxin	D024	20830-75-5
Dihydralazine	D025	484-23-1
Dihydrocodeine	D026	125-28-0
Dihydroergotamine	D027	511-12-6
Dilazep	D277	35898-87-4
Diltiazem	D007	42399-41-7
Dimefuron	D253	34205-21-5
Dimethachlor	D257	50563-36-5
Dimetindene	D068	5636-83-9
Dimetotiazine	D149	7456-24-8
Dimetriazole	D158	551-92-8
Dioxethedrin	D071	497-75-6
Diphenamid	D259	957-51-7
Diphenhydramine	D033	58-73-1
Diprophylline	D125	479-18-5
Dipyridamole	D036	58-32-2
Disopyramide	D073	3737-09-5
Dithianon	D198b	3347-22-6
Dithranol	D165b	480-22-8
Dixyrazine	D092	2470-73-7
D-Norpseudoephedrine	N061	492-39-7
Dobutamine	D121	34368-04-2
Docetaxel	D223b	114977-28-5
Dorozolamide	D187	120279-96-1
Doxapram	D150	309-29-5
Doxepin Doxepine	D056	1668-19-5
Doxylamine	D080	469-21-6
Drazoloxon	D254b	5707-69-7
Drofenine	D079	1679-76-1
Ecgonine methyl ester	E053	7143-09-1
Embutramide	E074	15687-14-6
Enalapril	E030	75847-73-3
Ephedrine	E005	299-42-3
Epitestosterone	E99001	481-30-1
Eprosartan	E136	133040-01-4
Esculin	A054	531-75-9
Esmolol	E064	103598-03-4
Etafedrine	E075	58141-64-6
Etafenone	E076	90-54-0
Etamivan	E041	304-84-7
Ethacridine	E008	442-16-0
Ethenzamide	E043	938-73-8
Ethyl (2-naphthyloxy)acetate	N031b	6036-14-2
Etidocaine	E025	36637-18-0
Etilefrine	E018	709-55-7
Etofylline	E012	519-37-9
Etoloxamine	E019	1157-87-5
Etryptamine	E077	2235-90-7
Fedrilate	F074	23271-74-1
Felodipine	F058b	72509-76-3
Fenarimol	F050	60168-88-9
Fendiline	F023	13042-18-7
Fenetylline	F075	3736-08-1
Fenfuram	F070	24691-80-3
Fenofibrate	F057b	49562-28-9
Fenoterol	F025	13392-18-2
Fenpipramide	F026	77-01-0
Fenpiprane	F076	3329-14-4
Fenproporex	F055	15686-61-0
Fenticonazole	F061b	72479-26-6
Flavoxate	F063	15301-69-6
Flecainide	F021	54143-55-4
Floctafenine	F077	23779-99-9
Fluanisone	F078	1480-19-9
Flucloxacillin	F064	5250-39-5
Fluconazole	F054	86386-73-4
Fludrocortisone	F062	514-36-3
Flumazenil	F066	78755-81-4
Flunitrazepam	F010	1622-62-4
Fluoxetine	F079	54910-89-3
Flupentixol	F028	2709-56-0
Fluphenazine	F004	69-23-8
Flupirtine	F080	56995-20-1
Flurazepam	F011	17617-23-1
Flurochloridone - Fluorochloridone	F073b	59756-60-4
Fluvoxamine	F014	54739-18-3
Fominoben	F006	18053-31-1
Formetanate	F046	22259-30-9
Fuberidazole	F047	3878-19-1
Furalaxyl	F071	57646-30-7
Furazolidone	F008	67-45-8
Gallopamil	G018	16662-47-8
Gemfibrozil	G019b	25812-30-0
Gitoxigenin	G011	545-26-6
Glafenine	G023	3820-67-5
Glibenclamide	G003b	10238-21-8
Glibornuride	G013	26944-48-9
Gliclazide	G014	21187-98-4
Glimepiride	G038b	93479-97-1
Glipizide	G010	29094-61-9
Gliquidon	G015b	33342-05-1
Guanabenz	G017	5051-62-7
Guanethidine	G007	55-65-2
Guanfacine	G016	29110-47-2
Guanoxan	G008	2165-19-7
Halcinonide	H034b	3093-35-4
Haloperidol	H001	52-86-8
Haloxyfop ethoxyethyl ester	H048b	87237-48-7
Hexamidine	H044	3811-75-4
Hexazinone	H036	51235-04-2
Hexobarbital	H003	56-29-1
Hexobendine	H026	54-03-5
Hexoprenaline	H021	3215-70-1
Histamine	H016	51-45-6
Histapyrrodine	H049	493-80-1
Homatropine	H004	87-00-3
Hordenine	H027	539-15-1
Hydralazine	H017	86-54-4
Hydrocortisone	H037	50-23-7
Hydrocortisone 21-acetate	H031	50-03-3
Hydroxychlorquine	H042	118-42-3
Hydroxymethylpyridine	H007
Hydroxyzine	H018	68-88-2
Hymecromone